smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccc(-c2noc(-c3cc(Br)ccc3F)c2C(=O)NC[C@@H](O)CO)cc1	774421	IAWDJFCEZPJRFZ-CYBMUJFWSA-N	465.275	3.002	0	1	JGAF	
CCN(CC)CCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC	4049124	XGZHIQUHLUNFSI-RBBKRZOGSA-N	455.555	3.262	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCCCN1CCCC1=O	4296864	NVSFNMLEWWGKQA-AOYPEHQESA-N	495.576	3.323	0	1	JGAF	
CC(C)OC(=O)[C@H]1[C@@H](OC(=O)c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C	13779951	JATPTUHWDHERKN-VVLHAWIVSA-N	457.308	3.251	0	1	JGAF	
CN(Cc1ccccc1)[C@@H]1CCCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O	14979466	AETUAHHDGSYTND-HXUWFJFHSA-N	450.514	3.375	0	1	JGAF	
COc1ccc(Cc2c(N)nc(SCCN3CCN(Cc4ccccc4C)CC3)nc2N)cc1	22941203	ZBRYDRLYJAJUSP-UHFFFAOYSA-N	478.666	3.459	0	1	JGAF	
c1ccc(-c2ccc(CN[C@@H]3CO[C@H]4[C@@H](n5nnnc5-c5ccc6c(c5)OCO6)CO[C@@H]43)cc2)cc1	36365839	NALFIMIACXJBKY-GETZNYBYSA-N	483.528	3.233	0	1	JGAF	biogenic
CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=N[C@H](C)[C@@H](C)N3)[C@H]2SC1	40465150	UAUCZSOMKAATEJ-RYFDGZFISA-N	476.602	3.203	0	1	JGAF	
CN(C)C(=O)c1ncccc1NCC(=O)N1CCC(Oc2ccccc2C(F)(F)F)CC1	52988026	NYWXZSJBYJFMJA-UHFFFAOYSA-N	450.461	3.284	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)CNC(=O)OCc2ccccc2)C1	82200305	OUNATQRIDWDLER-BJKOFHAPSA-N	499.583	3.197	0	1	JGAF	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@@H](C)O	82218836	GMQHALKWUAKZMI-FOVJLYNBSA-N	491.588	3.380	0	1	JGAF	
Cc1cnc(NC2CCNCC2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1	89469404	ALDLWYUQLRERPV-HXUWFJFHSA-N	454.962	3.061	0	1	JGAF	
COC(=O)c1c(Cc2ccc(C(=O)NC(C)(C)CO)cc2)c(=O)c2cccnc2n1-c1ccccc1	95576533	RSKIXHXDBZJPLH-UHFFFAOYSA-N	485.540	3.264	0	1	JGAF	
CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CC1CCCC1)[C@H](C)CO2	95690191	CQIKJOZGEFZHGH-IECBHUPTSA-N	495.686	3.444	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95690307	YOWCQSGRJVNXNF-SAHWJRBASA-N	459.587	3.168	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95701381	SRWCIXUXRZGSNR-SPEDKVCISA-N	464.628	3.281	0	1	JGAF	
CCCN(C)C[C@@H]1Oc2cc(-c3ccc(OC)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95727492	SMEJOERQBVFXPE-GLDPYIMESA-N	476.639	3.473	0	1	JGAF	
CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1	95898922	VKCFDPYGFDYBIC-KHCICDEESA-N	484.609	3.428	0	1	JGAF	
CN1CCN(c2ccc(Nc3cc(=O)n(-c4ccc(Cl)cc4)nc3-c3nc[nH]n3)cc2)CC1	95921397	QFOJWYRWOUEPJP-UHFFFAOYSA-N	462.945	3.166	0	1	JGAF	in-vitro
CC(C)NC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(Cl)cc3)nn2)CC1	96927804	JCZHEKRUHKEWOS-UHFFFAOYSA-N	453.037	3.234	0	1	JGAF	
CCN1C(NCc2cc(OC)c(OC)c(OC)c2)=N[C@H](c2ccccc2)[C@H](C(=O)OC)[C@@H]1C	169333289	WNAPNRQBXVBFRO-KNXBSLHKSA-N	455.555	3.413	0	1	JGAF	
CCn1c2ccc(OCCN3CCOCC3)cc2c2cc(OCCN3CCOCC3)ccc21	169347651	BCUCNUPTZWNVFU-UHFFFAOYSA-N	453.583	3.236	0	1	JGAF	
Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CC(C)(C)NC2=O	205440854	PVIRIKDEWLWATL-UHFFFAOYSA-N	466.559	3.369	0	1	JGAF	
COc1cncc(-c2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COc4ncccc4O3)nc2=O)c1	220206456	SNWLVGJKFQWIOF-HXUWFJFHSA-N	470.485	3.151	0	1	JGAF	
N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)n3ncnc3n2)CC1	253883794	OLIMHWOZGCDGAN-QAQDUYKDSA-N	463.567	3.383	0	1	JGAF	
CN(Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)S(=O)(=O)c1ccc(Cl)cc1	586928567	FSUJONQYHDFWJI-UHFFFAOYSA-N	458.931	3.096	0	1	JGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CSc5cccc[n+]5[O-])[nH]c4c3)cc2)CC1	586969463	SGYQSAHORDUQHE-UHFFFAOYSA-N	488.617	3.488	0	1	JGAF	
CCCNc1cc(OCC)c(Br)cc1-n1c(O)c(CC(=O)O)c(CC(=O)O)c1O	587935381	FJDLCLBLFOSPTG-UHFFFAOYSA-N	471.304	3.126	0	1	JGAF	
CCOC(=O)N1CCc2c(sc3ncn(C[C@]4(C)NCCc5ccc(F)c(C)c54)c(=O)c23)C1	962093571	QBGVFNUFARSMFD-DEOSSOPVSA-N	470.570	3.481	0	1	JGAF	
CCOC(=O)CC[C@@]1(c2cc(OC)c(OC)c(OC)c2)N[C@H](C(=O)O)Cc2cccc(F)c21	962900668	SFCVZRBFYWAGNI-XDHUDOTRSA-N	461.486	3.037	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2cccc(Cl)c2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962982239	WSPBTIDKPJLMOL-XOBRGWDASA-N	458.244	3.246	0	1	JGAF	
Cc1nnc(NC(=O)[C@H](CC2CCOCC2)n2ncc3c(S(=O)(=O)C4CC4)cccc32)s1	1772612056	JXJFTXLNXYPMPW-SFHVURJKSA-N	475.596	3.129	0	1	JGAF	
Oc1nc(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2cccc(C(F)(F)F)c2s1	1772621397	OCPXAPLYOVJZMZ-GFCCVEGCSA-N	480.516	3.478	0	1	JGAF	
CN[C@H](C)C(=O)Nc1cc(-c2cccc3nc(C)c(C)n23)cc(NC(=O)c2ccc(OC)cn2)n1	1772624313	KIBLJMCETUHRSJ-OAHLLOKOSA-N	473.537	3.215	0	1	JGAF	
C[C@@H]1COCCN1c1nc(N2CC[C@@H]3COC[C@H]3C2)nc2[nH]c(-c3cccc4[nH]ccc34)nc12	1772625164	ZMPIPOHWMDLLKV-BRWVUGGUSA-N	459.554	3.199	0	1	JGAF	
CCC(=O)O[C@@H]1[C@H](C)C[C@]2(O)[C@H](O)[C@H](C)C=CC(C)(C)C(=O)C[C@@H](OC(C)=O)C(C)=C[C@H]12	2356329634	IWDCEGRARWUNHH-GSZZGGLLSA-N	450.572	3.126	0	1	JGAF	
CC=C(C)C(=O)O[C@H](c1cc(OC)c2c(c1)OCO2)[C@H](C)OC(=O)[C@@](C)(O)[C@H](C)OC(=O)CCC	2356648414	ZNTRAPMOQBZBJU-DOKAITLOSA-N	494.537	3.389	0	1	JGAF	
CCOC(=O)CC[C@]1(C)[C@H](C(C)(C)O)[C@H](O)C[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@@H]21)C(=O)OC4	2356789929	DWQVPHNYCYVOIZ-BMELNBKTSA-N	490.593	3.485	0	1	JGAF	
Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1	4388567	TXBBCCNMFHSUFW-NZQKXSOJSA-N	494.596	3.214	0	3	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1cc(F)ccc1F)CC31CN(C(C)=O)C1	95868705	NVXYJNJWXLGJSK-JOCHJYFZSA-N	455.505	3.114	0	3	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@H](C)CN(C)C	770401	SMDOZVYXIWTIAP-XORNHQRDSA-N	485.581	3.269	0	1	JGAF	
Cc1sc2ncn(CC(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1	3650598	ZUBHUPSGOHFZFJ-RYRKJORJSA-N	494.683	3.128	0	1	JGAF	
O=C1Nc2ccc(-c3ccccc3F)cc2C(=O)N2CC[C@@H](NS(=O)(=O)c3cccs3)C[C@H]12	25198835	MQDDYMQIRULRMU-FOIQADDNSA-N	485.562	3.458	0	1	JGAF	biogenic
Cc1cc(-c2c(F)cc3c4nn(CCNCCO)c(=O)c-4cn(C4CC4)c3c2F)cc(C)n1	27406591	UMYNSDJUTCOACR-UHFFFAOYSA-N	453.493	3.177	0	1	JGAF	
C/C=C\C(=O)O[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3	27654801	AMSLKHLCPJVEOU-VGOYKIAUSA-N	468.458	3.233	0	1	JGAF	
Cc1cn([C@H]2C=C[C@@H](CO[P@]3(=O)OCc4cc(C=O)cc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O	35325204	LSFBCBMXEQIMMD-OWBMCDECSA-N	476.422	3.143	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1cc2ccccc2[nH]1	35921925	ZEEBNGDATDEKFQ-DPLHUUCSSA-N	473.529	3.257	0	1	JGAF	
Cn1c(N2CCCC2)nc2c(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)c[nH]c2c1=O	43076720	VXWWHYWZTKORBH-UHFFFAOYSA-N	461.397	3.491	0	1	JGAF	
Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)NCc1cccnc1)C2=O	73138638	OZVWHEGOMPUFMZ-UHFFFAOYSA-N	470.360	3.490	0	1	JGAF	
COc1cccc(CN(CCCN2CCN(C)CC2)C(=O)c2c[nH]c3nc(-c4cn[nH]c4)ccc23)c1	73195798	DAUYMMIZLDRLGQ-UHFFFAOYSA-N	487.608	3.242	0	1	JGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CC(C)C	82166024	GJIKINQFLHDHFT-RPWUZVMVSA-N	486.657	3.057	0	1	JGAF	
COc1cc(-c2nc(N3CCN(C(C)=O)CC3)ncc2-c2nc(C)c(C)o2)cc(OC)c1OC	82166999	IAANUDNKDPOTKQ-UHFFFAOYSA-N	467.526	3.110	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)c2cccnc2SC)C1	82198239	SXGMXYUEJWDMES-UDDWMFPDSA-N	471.623	3.442	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1	82207865	FSEUJIDOJNKHPO-ODAXIHTASA-N	490.641	3.232	0	1	JGAF	
CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)cnc1N	95580467	KSFQJLSQGFAJRQ-UHFFFAOYSA-N	452.323	3.193	0	1	JGAF	
COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc(CO)c1Cl	95583395	ZOYYBFIYIQLFAU-UHFFFAOYSA-N	481.302	3.367	0	1	JGAF	
O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO	95795868	UOPCWUZGXYLQPD-GPXNEJASSA-N	464.472	3.230	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)Cc1ccccc1	95833619	IJMUFGMZKTZRQC-JXQFQVJHSA-N	465.594	3.387	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3)O[C@@H]1CO2	95888329	DTLWBLCPERRRIN-IEIRFRATSA-N	465.550	3.122	0	1	JGAF	
CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(F)cc1	95898901	HABLAPXLJDLSLY-HKARXFIJSA-N	488.572	3.259	0	1	JGAF	
CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-n5cncn5)cc4)c3)cc2C1	113584436	NJBCVYMNGNQKBJ-UHFFFAOYSA-N	466.545	3.438	0	1	JGAF	
O=C(O)CN1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]4Sc5nc(O)sc5[C@H](c5ccc(Cl)cc5)[C@H]34)[C@@H]2C1=O	195426062	FXXPMNMDMFDBKP-KVZJVLLXSA-N	476.963	3.060	0	1	JGAF	
C[C@@H]1COCCN1c1nc(N2CC[C@@H]3COC[C@@H]3C2)nc2nc(-c3cccc4[nH]ccc34)[nH]c12	207227495	ZMPIPOHWMDLLKV-ZACQAIPSSA-N	459.554	3.199	0	1	JGAF	
CC(C)(C)C(=O)OC[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C(=O)C[C@]21C	299850158	NKDBANLKKBUYGZ-ZSSOWSEYSA-N	450.616	3.250	0	1	JGAF	
CCCCC/C=C/C/C=C/C=C/C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O	306147378	YEESKJGWJFYOOK-IEWMTJPYSA-N	496.670	3.427	0	1	JGAF	in-vitro
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3c(Cl)cnc(Cl)c3[nH]2)cc1	586940487	UJJVUMHSFZKGCF-AWEZNQCLSA-N	468.366	3.215	0	1	JGAF	
CC[C@H](c1nc2ccc(C(=O)OC)c(OC)c2[nH]1)n1cc(I)c(C)n1	587184069	CLEOMOZPRXANLD-CYBMUJFWSA-N	454.268	3.467	0	1	JGAF	
COc1ccc(C[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1S(N)(=O)=O	587605284	CDODRKAMUMZTCO-REWPJTCUSA-N	455.488	3.011	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)NCCC(=O)O)cc2)N1	587840819	MTDJVVGXIDQFKZ-MPBGBICISA-N	485.375	3.139	0	1	JGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@]3(CCCC[C@@H]3c3ccc(Br)cc3)N2C(=O)[C@@H]2CCCN12	963223013	PBKFXECXKHFDKO-ZQDYSYBYSA-N	469.383	3.483	0	1	JGAF	
Cc1cc(C(F)(F)F)nn1CC(=O)Nc1cncc(C(=O)c2cn([C@@H](C)CO)c3ccncc23)c1	1772638594	VLEVHNYKAKBLSR-AWEZNQCLSA-N	486.454	3.378	0	1	JGAF	
Nc1ncnn2c(-c3cccc(CN4CCCC4=O)c3)cc(-c3ccnn3C3CCOCC3)c12	1857554771	VHLXABKBWCBQQT-UHFFFAOYSA-N	457.538	3.316	0	1	JGAF	
CO[C@@H]1C=C[C@]2(C(=O)[C@H](CCc3ccc(O)cc3)Cc3cc4c(cc32)OCO4)[C@@H](N(C)C=O)C1	2356442241	UHEVSAVWQDYEQH-JEZCEDOGSA-N	463.530	3.165	0	1	JGAF	
CCOC(=O)C1=CC(=C2CCC(=O)CC2)c2c(cc3c(c2OCCCO)C[C@H](C(C)(C)O)O3)O1	2356580418	QOFZNABXLRRISS-JOCHJYFZSA-N	472.534	3.258	0	1	JGAF	
O=C(CCCn1c(SCC(=O)NC2CCCCC2)nc2ccccc2c1=O)NC[C@@H]1CCCO1	4076087	NAQUQQOGVLCDQX-IBGZPJMESA-N	486.638	3.013	0	3	JGAF	
C[C@@H]1CCCCN1CCNC(=O)CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12	9831266	QTWPJCLMVBRJFW-HXUWFJFHSA-N	472.593	3.016	0	3	JGAF	
CSC(=O)Nc1cnc(-c2ccccc2)n(CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)c1=O	1535350	DGDHHZWGWOAJTE-OAHLLOKOSA-N	470.473	3.077	0	1	JGAF	
CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCCN1CCCC1=O	4042928	LZIYDPZHYIYIFK-RSXGOPAZSA-N	478.593	3.372	0	1	JGAF	
CN(C)c1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNS(=O)(=O)c3cccs3)n(C)n2)cc1	8635353	NRLWVMJXUQXFFF-TYPHKJRUSA-N	485.679	3.371	0	1	JGAF	biogenic
O=C(O)C[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccccc1	13438579	VXONPVFJSPELTA-ROUUACIJSA-N	471.362	3.479	0	1	JGAF	
CCCC[C@@H](C)/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O	28258817	BYYBHKUWQFKTGZ-WJCKGWOOSA-N	487.641	3.217	0	1	JGAF	
CC[C@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3cccc(OC)c3)c(=O)[nH]c2c1	28641147	HFWSMQCFOHBEMG-NRFANRHFSA-N	478.593	3.131	0	1	JGAF	
COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@@H](c2ccc(Cl)cc2)C(C#N)(C#N)[C@@H]1c1ccccc1	37891000	ADTNXTPQRBUTHU-MTQWCTHYSA-N	450.878	3.402	0	1	JGAF	
O=C(c1cc(Cl)ccc1-n1nccn1)N1C[C@@H]2C[C@H](C1)N(c1ncc3cc(F)ccc3n1)C2	49069700	HVXSUZLOKRFHBC-KBXCAEBGSA-N	463.904	3.354	0	1	JGAF	
NC(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(O)nc3c2=O)cc1	73129996	UMKXDGBAQDPHBC-UHFFFAOYSA-N	466.856	3.294	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C(=O)OCC(C)(C)N(C)C)C(C)C)cs2)c1	82082598	HROANUUWBRZBJK-LJQANCHMSA-N	463.600	3.465	0	1	JGAF	
CC[C@H](COC)Nc1nc(NCC(C)(C)CNC(=O)c2cnccn2)nc2cc(OC)c(OC)cc12	82119483	DTCFPQRFFCBWNS-MRXNPFEDSA-N	497.600	3.142	0	1	JGAF	
CCCCOCCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	82197338	DWCFKZOSXHDPRW-ISKFKSNPSA-N	468.598	3.032	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)Cc1cccnc1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95680668	UBVQFSNAGHQSRL-GLDPYIMESA-N	496.608	3.005	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2ccccn2)C[C@H]1C	95687107	HIQMJZCGNSVQHC-GGUMNFRJSA-N	454.571	3.046	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95688268	IWIMNOPCXNXEKC-GGUMNFRJSA-N	469.582	3.383	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C	95689998	SZRRAHWFAJRXLY-IEGUWTFLSA-N	488.629	3.349	0	1	JGAF	
COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)CC1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95701605	UJLXWLDNJMIWLT-MHPIHPPYSA-N	488.650	3.473	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95710831	YKNSDRHVWVPHRJ-JLHGSKIFSA-N	472.561	3.159	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NC3Cc4ccccc4C3)O[C@H]1CO2	95888891	YEMFESRATMBZKM-PFATUAPWSA-N	491.588	3.089	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N3CCCCC3)O[C@@H]1CO2	95892635	YTFXFDJNYFPGTN-SYYKKAFVSA-N	457.571	3.208	0	1	JGAF	
C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CC[C@H](O)[C@]21CO1	95909381	IZDJWRQGKKMEJW-PQRRAQLFSA-N	490.593	3.263	0	1	JGAF	biogenic,in-vitro
COc1ccc(-c2nnc(N3CCN(S(=O)(=O)c4ccc(Br)c(C)c4)CC3)o2)cc1	96928975	IUELXDMEUURVSW-UHFFFAOYSA-N	493.383	3.327	0	1	JGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN5CCC[C@@H]5C4=O)cn3)nc2n1C1CCCC1	118593460	UHLMUTYUXRIVIZ-HXUWFJFHSA-N	488.596	3.198	0	1	JGAF	
O=c1oc2ccccc2n1CCCCN1CCN(CCCCn2c(=O)oc3ccccc32)CC1	144127910	JBQGRXMHTYRMCR-UHFFFAOYSA-N	464.566	3.381	0	1	JGAF	
O=C(Nc1ccc(C(F)(F)F)cn1)N1CC=C(c2ncc(C[C@@H](O)CO)cc2Cl)CC1	149079677	LUMWSKDNTCTYFL-OAHLLOKOSA-N	456.852	3.366	0	1	JGAF	
CC(C)CC(=N)[PH](O)(O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	169716025	RYEXVBZQNYPDBM-SFTDATJTSA-N	460.511	3.245	0	1	JGAF	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1	586939936	URTQUCIYJKULRC-SSDOTTSWSA-N	452.256	3.117	0	1	JGAF	
C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)C[C@@H](C)O1	586968667	PUBDGBQHMAGFSR-PHIMTYICSA-N	456.963	3.220	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1c(C)nn(CCC(=O)N3CCOCC3)c1C)CC2=O	587474462	FEARMRMVWFSKFY-RUZDIDTESA-N	455.555	3.288	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)N(c3ccc(F)cc3)N=C2C(=O)O)N1	587731843	LGRUDGMOTBEBGA-WVDJIFEKSA-N	464.266	3.334	0	1	JGAF	
Cc1nn(CCS(C)(=O)=O)c(C)c1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587850816	RZWFHVNPUOVSBW-JEOXALJRSA-N	458.397	3.244	0	1	JGAF	
CCOc1cc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)ccc1OCC(=O)N1CCCCC1	962897294	KBUBWVSEZRCIBK-CYFREDJKSA-N	456.514	3.304	0	1	JGAF	
CCOC(=O)[C@H]1CC[C@@]2(CCCN1C(=O)OC(C)(C)C)N[C@H](C(=O)O)Cc1cc(C)c(O)cc12	963491228	LPXGPSPSYUXSJX-OSWQYVSFSA-N	476.570	3.238	0	1	JGAF	
NS(=O)(=O)c1cc(NC(=O)Cc2cc(F)ccc2Cl)ccc1OCC1CCOCC1	1857551900	UULVRGSDALEWRV-UHFFFAOYSA-N	456.923	3.113	0	1	JGAF	
CCCCCC[C@@H](CCCCCCCCCCC(=O)OC)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	1857568571	OCHCZOJTXFITAC-UWZMDLBBSA-N	476.651	3.216	0	1	JGAF	
CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(N(C)C)cc2)c1	1857593153	ZXTKJUWBSLEFKA-JOCHJYFZSA-N	454.571	3.267	0	1	JGAF	
NCCNC(=O)C(CN)(Cc1ccccc1Br)Cc1ccccc1Br	1857620369	KWXRJYGTKRYJGA-UHFFFAOYSA-N	469.221	3.017	0	1	JGAF	
O=C(NCc1ccccc1)NC[C@@H]1O[C@@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O	2356299725	NNQPMVBGZNGFTN-NHTMILBNSA-N	451.523	3.204	0	1	JGAF	
COCCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)Cc3cccnc3)[C@H](O)[C@H]2[C@H]1C	2356304648	XCLOXDRXDLHHHR-FZLOMCDISA-N	459.631	3.021	0	1	JGAF	
CC(C)[C@@H](CCO)CC[C@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356528758	HFOBNNRAEFMSKE-QRYGBXEISA-N	496.729	3.104	0	1	JGAF	
CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](OC(=O)CC(C)=CC(=O)O)[C@H](O)C[C@H](C)[C@H]2[C@]1(C)C(=O)CCO	2356793354	KJWAVLVCRZZPRH-XYRBYYIFSA-N	450.572	3.142	0	1	JGAF	
O=C1CN(S(=O)(=O)c2sc3ccccc3c2Cl)CCN1Cc1cc2cnccc2[nH]1	13493286	GCQKWAIOYGOPBY-UHFFFAOYSA-N	460.968	3.464	0	1	JGAF	
O=C(Nc1ccc(Cl)cc1)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C[C@@H](O)CO)C1=O	13732720	KMKSTYMCKOQUBF-AUSIDOKSSA-N	478.936	3.025	0	1	JGAF	
CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CN2CCN(C(C)=O)CC2)c1	14974843	AZEGMEKACILFCM-UHFFFAOYSA-N	497.983	3.222	0	1	JGAF	
COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)[C@@H](C)N2CCOCC2)O3)c1	19217555	NJWQQKWBPPEHDS-DNVCBOLYSA-N	460.958	3.165	0	1	JGAF	
CC(C)NC[C@H](O)COc1ccc(OCCCOc2ccc(OC[C@@H](O)CNC(C)C)cc2)cc1	29338166	VQEXGHMOTIZTSB-GOTSBHOMSA-N	490.641	3.010	0	1	JGAF	
CC1=C(/C=C/C(C)=C\C=C\C(C)=C/CO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1	33955058	IYHVRAMISWFIRU-GMBUFXMQSA-N	462.583	3.427	0	1	JGAF	endogenous,world
O=C(O)c1ccc2c3c([nH]c2c1)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3	43130560	SWOQNCHQBXFFJZ-GYHUNEDQSA-N	458.514	3.271	0	1	JGAF	
O=C(O)CCc1nc2nc(N3CCC(Oc4cc(F)ccc4Br)CC3)sc2c(=O)[nH]1	43201524	ZMNCGKQJUYNKMG-UHFFFAOYSA-N	497.346	3.346	0	1	JGAF	
CS(=O)(=O)c1cccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)nc2)c1	45338617	QXOSGWZZRTVMCA-UHFFFAOYSA-N	452.463	3.353	0	1	JGAF	
COCCNC[C@@H](O)CO[C@H](c1ccncc1)c1cc(C)nc2ccc(Br)cc12	49126330	GYKUYSFRUDSFCS-XMSQKQJNSA-N	460.372	3.404	0	1	JGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)NC[C@@H]1CC(Br)=NO1)OCCc1ccccc1	70460299	XYDZDDSFNXMHPE-OALUTQOASA-N	474.355	3.180	0	1	JGAF	
NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1	82072459	SVKFECJEBOQROA-LJQANCHMSA-N	466.563	3.491	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1	82197084	HUWDIHVMQKHVBV-WWNWBXBJSA-N	464.606	3.291	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@H](CO)CC(C)C)c1	82208076	SJRNAPHKEJELPU-SSPYTLHUSA-N	490.641	3.407	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1cccnc1)[C@@H](C)CO2	95688890	LTXUUMGQLHONAZ-JXQFQVJHSA-N	468.598	3.436	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95689786	AWPMFDCDNKJCST-XVTZWQNCSA-N	485.556	3.431	0	1	JGAF	
CC1=C(C)[C@H](O)[C@@H]2/C=C/C[C@@H](C)C[C@](C)(O)/C=C\[C@H](O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]13	100257251	UMHVFKLUODBPSC-QTENCLGJSA-N	451.607	3.311	0	1	JGAF	endogenous,in-man
CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1C(=O)OCC(=O)N1CCCC[C@H]1CC	101900988	NEYCXMCONNGZAL-DLHRSLRLSA-N	450.532	3.055	0	1	JGAF	
CCCCc1ccc(-c2nc(-c3cc(C)c(OC[C@H](O)CNC(=O)CO)c(C)c3)no2)s1	103257926	JQGGVDHMJPUDGR-QGZVFWFLSA-N	459.568	3.273	0	1	JGAF	
O=C1NCc2cc(-c3[nH]ncc3CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2O1	144017062	JZKBSUYGGINQQC-UHFFFAOYSA-N	458.444	3.415	0	1	JGAF	
CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)c2n1CCOC2)c1ncccn1	146127667	OXWIVDIRUYJSIO-DNVCBOLYSA-N	451.502	3.320	0	1	JGAF	
CN(c1ccc(C(=O)N[C@H]2c3ccccc3C[C@@H]2O)cc1F)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1	149044488	MQSAXLUCUWDZMY-DKLXNKCPSA-N	486.551	3.200	0	1	JGAF	
Cn1c(CCNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)nc2ccccc21	168546875	IOVDEXHUOCIIHV-WSAILGMDSA-N	489.664	3.053	0	1	JGAF	
CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C\[C@@](C)(O)C[C@@H](C)C/C=C\[C@H]3[C@@H]1O	169291851	FMVOQLPSYHHBLW-UWBRTMMVSA-N	465.590	3.246	0	1	JGAF	
CCOc1ccc([C@H](CN2CCC(N3CCCCC3)CC2)N2CCN(CCOC)CC2)cc1	198339284	FHLWAKJKSJHJEL-MHZLTWQESA-N	458.691	3.341	0	1	JGAF	
Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2cccc(CCN3CCN(C)CC3)c2)cc1	199939157	AEYDRYLRVPXMRA-UHFFFAOYSA-N	467.639	3.295	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H]3CCc4ccccc43)N(C(=O)c3cnccn3)C2)c1	299876448	FSCCSWJHIDVPBP-VTZPFEBOSA-N	472.545	3.089	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@H]2O)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	299880495	MJLFVRLDLQKBST-XWPNQZOQSA-N	483.005	3.177	0	1	JGAF	
COc1cc2c3c(c1)O[C@]1(C(=O)N(Cc4ncon4)c4ccc(Br)cc41)[C@@H](C2)C3=O	587416407	ALCWCIMOCOMLIW-QKKBWIMNSA-N	468.263	3.030	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)C(=C(O)OCC)[C@@H]1C(=O)OCC(=O)N1CCCC[C@@H]1CC	1857622301	NEYCXMCONNGZAL-JXFKEZNVSA-N	450.532	3.055	0	1	JGAF	
O=C(N1CCN(c2ncnc3n[nH]c(Cl)c23)CC1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1	1857773770	QYLVNAWPSLBOHA-UHFFFAOYSA-N	494.814	3.283	0	1	JGAF	
CC(=O)OCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1)c1ccc(O)cc1	2356357219	QJBNGFWCOWNPGH-RPBOFIJWSA-N	476.529	3.250	0	1	JGAF	
CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@]2(O)CC[C@H]3[C@@H]4CC=C5[C@H](O)CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	2356652585	IWDRXJVNEOZILC-QCZJBYAXSA-N	472.622	3.481	0	1	JGAF	
O=C1N[C@@H]2CS[C@H](CCCCC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)[C@@H]2N1	2356762169	FEXNMOZXUCJPAI-CWCQTJQVSA-N	458.672	3.134	0	1	JGAF	
COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCC(C(N)=O)CC3)[C@H]2c2ccc(F)cc2)cc1	4078688	VYDAEZRARBZIHC-JTHBVZDNSA-N	453.514	3.043	0	3	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCN1CCOCC1	773158	KKBHPIYALLROIU-GMAHTHKFSA-N	475.948	3.418	0	1	JGAF	
COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@@H]([C@H]21)N3S(=O)(=O)Nc1cc(F)c(F)c(F)c1	13681465	KPALYFFJEQPNNL-ZVDOUQERSA-N	481.496	3.132	0	1	JGAF	
C[C@@H]1C[C@H]2[C@H]3CCC4=Cc5c(cnn5-c5ccc(F)nc5)C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	40565505	WLKXGGQINZZHQK-SKYGLNNFSA-N	495.595	3.098	0	1	JGAF	
CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)[C@@H](c2ccc(Cl)c(NS(C)(=O)=O)c2)CC(=O)N1	45194040	KVDFQMGWOVLKEU-CYBMUJFWSA-N	491.932	3.243	0	1	JGAF	
CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@@H](C)CN1CCN(c2ncccn2)CC1	45385330	IZKXPLXSSGNVGJ-KRWDZBQOSA-N	452.534	3.164	0	1	JGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C)C(=O)NCCCN3CCN(C)CC3)co2)cc1	82070630	RQYAHFSEWVFULD-OAQYLSRUSA-N	499.656	3.173	0	1	JGAF	
O=C(N[C@@H](CSCc1ccccc1)C(=O)N1CCCNCC1)c1coc(-c2cccs2)n1	82084608	VJFMUCXGKQQTML-IBGZPJMESA-N	470.620	3.257	0	1	JGAF	
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(OC(C)C)nn3c2)c1F	84758938	QZOFILITMYVOIR-UHFFFAOYSA-N	453.471	3.199	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(C)=O)[C@@H](C)CO3)cc1	95687956	WHGLPGVSURLXNM-UZEJHQAJSA-N	497.592	3.300	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95702978	WMLNUIQLZOVXNB-YYDVJCTNSA-N	474.623	3.299	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CCN(C(=O)c2ccncc2)CC1	95793674	PELMTFNPXUUJCT-JOCHJYFZSA-N	491.592	3.213	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CCN(C(=O)NC(C)C)CC1	95865812	XJFLHOXJKFUEGQ-NRFANRHFSA-N	485.629	3.106	0	1	JGAF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1	95899510	IIKGLJNRUWVACF-FBNDAJROSA-N	480.561	3.135	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F	95899578	WRVZUMDIINZFIJ-WHQVRJBJSA-N	486.515	3.404	0	1	JGAF	
CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(Cc2cccc(S(C)(=O)=O)c2)s1	96258719	XOLIYIHOJKFTOB-UHFFFAOYSA-N	471.608	3.186	0	1	JGAF	
CCNC(=O)Nc1nc2cc(-c3cnc(CN4CCOCC4)nc3)cc(-c3ncccc3F)c2[nH]1	102264492	YZLZXCLGTRJOKZ-UHFFFAOYSA-N	476.516	3.195	0	1	JGAF	
NS(=O)(=O)Oc1ccc2c(c1)CN(C(=O)c1ccc(N3CCc4ccccc4C3)cc1)CC2	103301323	LOFITSBGXITDGY-UHFFFAOYSA-N	463.559	3.030	0	1	JGAF	
CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCCN1CCN(C)CC1	104292505	XUIXDLKDBPMKOI-DQEYMECFSA-N	474.646	3.471	0	1	JGAF	
C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@]1(C)[C@@H](C[C@H](O)C[C@H]1O)C[C@H]3O)C(=O)O	118924827	HQMODQLSLMTEGC-GGTYDYTASA-N	466.659	3.446	0	1	JGAF	
COC1CCC2(CC1)Cc1ccc(Br)cc1[C@]21N=C(N)N(C[C@@H]2CCCO2)C1=O	140562164	YKJDKTRTFFLQOM-KKJIAGKASA-N	462.388	3.112	0	1	JGAF	
C[C@@H](O)c1nc(-c2nc3ccccc3[nH]2)c(N2CCN(C(=O)Cn3ccc4cccnc43)CC2)s1	143632863	FRHYGUPKSSETJT-MRXNPFEDSA-N	487.589	3.438	0	1	JGAF	
NC(=O)[C@H]1CCN(CCOCC2CCN(c3ncc4c(-c5ccccc5)csc4n3)CC2)C1	146477944	DVJYHKSBDJXXGV-FQEVSTJZSA-N	465.623	3.399	0	1	JGAF	
CC[C@@H](C)[C@@H](NC(=O)O[C@@H]1C(=O)c2ccc(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2)C(=O)OC	169355245	HHKOLZVBIBQRSZ-FHEFXQBESA-N	485.489	3.423	0	1	JGAF	
N#Cc1ccc(C(=O)Nc2ccc3c(c2)[C@@]2(CCOC(N)=N2)c2cc(Cl)nc(F)c2O3)nc1	205154985	JFXAHGIBCYXVRC-QFIPXVFZSA-N	464.844	3.477	0	1	JGAF	
CN(C)C[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2Br)CC1	218681732	RWLZSQDGEYWUSU-OAHLLOKOSA-N	473.341	3.265	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c12	587016781	DGCGIZZYJYMFFM-UHFFFAOYSA-N	456.549	3.299	0	1	JGAF	
COC(=O)C1=C(C)NC(C)=C(c2nc3c(O)nc(N)nc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl	587057782	WRCXDIVIWYWYHX-ZDUSSCGKSA-N	461.309	3.513	0	1	JGAF	
CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(S(=O)(=O)O)cc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C	587240058	QBXVAJZDDXGYFM-QSZISKGPSA-N	451.545	3.365	0	1	JGAF	
Cc1nn(CCC(=O)N2CCOCC2)c(C)c1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587578398	AABDRVDRJBCQJD-SHQCIBLASA-N	491.544	3.331	0	1	JGAF	
CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)cc(OCC(=O)O)c3)CC2)cc1	1772578753	MAIBWIPFPQMJRH-UHFFFAOYSA-N	468.959	3.102	0	1	JGAF	
CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nccc4ccc(F)cc34)cnc2N)CC1	1772586847	VEKVVEWREDUQML-UHFFFAOYSA-N	472.528	3.378	0	1	JGAF	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3cn(CCF)nn3)cc12)C(=O)O	1857557923	GGAMYTYPNLKUTC-FQEVSTJZSA-N	460.487	3.202	0	1	JGAF	
Cc1cnc2c(N)c(C(=O)NC[C@H](C)c3ccc(N4C[C@@H]5CC[C@H](C4)N5)c(F)c3)sc2n1	1857749557	HGSLLSJZVGUOGE-VBNZEHGJSA-N	454.575	3.195	0	1	JGAF	
CS(=O)(=O)c1ccc(-n2cc(/C=C/C(=O)NCCc3cccnc3)c(-c3cccnc3)n2)cc1	1857771048	HQBIORZGHKXKLN-IZZDOVSWSA-N	473.558	3.105	0	1	JGAF	
O=C1N[C@@H]2CS[C@H](CCCCC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@H]43)[C@@H]2N1	2356762171	FEXNMOZXUCJPAI-UYHYGSHBSA-N	458.672	3.134	0	1	JGAF	
N[C]1C=CC(I)=CN1CC(=O)c1ccc(I)cc1	2356848228	BWDYTDDRCASPCU-UHFFFAOYSA-N	465.052	3.070	0	1	JGAF	
COC(=O)[C@@]12C[C@@H](CC(=O)N3CCSCC3)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2	199245295	ZMVZQWZVZOMAHZ-MZNJEOGPSA-N	460.596	3.457	0	3	JGAF	
COc1cc(CN(C(=O)C(=O)c2cccs2)[C@H](C(C)=O)C(=O)NCc2ccccc2)cc(OC)c1	205859929	CLXWRYXWWOONDE-HSZRJFAPSA-N	494.569	3.251	0	3	JGAF	
C[C@H](Cc1ccc2[nH]c(C(=O)NCC3CCC3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1	3987633	BAGBLUUMROHDJY-CPJLOUKISA-N	451.567	3.150	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCOCCO	4152538	XZTJRHFDSYQEFG-FPOVZHCZSA-N	450.894	3.095	0	1	JGAF	
CC(=O)Nc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1	22446459	QJFYCKBDJOKPDZ-UHFFFAOYSA-N	457.582	3.457	0	1	JGAF	
COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3cccc(C(=O)O)c3)c2=O)cc1	25217750	XTUKLPLHFZSTPJ-UZLBHIALSA-N	487.512	3.067	0	1	JGAF	biogenic
CCNC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@@H]2C1=O	28524054	MKQQJFVJQUXECB-VNBPEJCTSA-N	461.511	3.183	0	1	JGAF	
C[C@]1(C(=O)O)Oc2ccc(NC(=O)C3CCN(c4cc(F)c(F)c(F)c4)CC3)cc2NC1=O	34631457	UCRPDMWTZOGQOS-QFIPXVFZSA-N	463.412	3.133	0	1	JGAF	
CCN1C(=O)[C@@H]2[C@@H](N=C(OC)N2Cc2ccc(OC)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12	40940002	YOYQLJRCQMNQJR-COPCDDAFSA-N	481.984	3.006	0	1	JGAF	
CCCCCCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4cc(C)nn4)OC3=O)cc2F)CC1	43009717	QXESVWSKFFTPBI-FQEVSTJZSA-N	472.565	3.370	0	1	JGAF	
O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1sc2c(c1C(=O)N[C@@H]1CCNC1)CCCC2	58660649	CFYCEUGQUDABFL-CYBMUJFWSA-N	495.571	3.451	0	1	JGAF	in-vitro
O=C([C@H]1CCCN1C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CCNCC1	82073212	IAAGPAOCLXYGCX-MRXNPFEDSA-N	490.404	3.416	0	1	JGAF	
CN(C)CCOCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1	82081119	AKIRLCUJBDFQOA-OAQYLSRUSA-N	482.606	3.349	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2ccccc2F)N(C(=O)CN(C)C(=O)c2ccccc2)C1	82207904	QRMBTGLVPYKFMQ-LADGPHEKSA-N	483.584	3.043	0	1	JGAF	
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C	84415278	AWDRATDZQPNJFN-HNEWAPBISA-N	499.714	3.397	0	1	JGAF	
COCCNS(=O)(=O)c1ccc2c(c1)/C(=C(/c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2	84741974	BJAASXVXFJHSDM-GHVJWSGMSA-N	474.542	3.399	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cccc(C(=O)O)c1)O2	95735727	FNIHZEFWPVWWQI-IYHQUHIRSA-N	467.566	3.165	0	1	JGAF	
CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@H]1CN(Cc2cccc(N)c2)CCO1	114098880	WGEFJCRJDCFIIJ-RUZDIDTESA-N	453.583	3.316	0	1	JGAF	
O=C(N1C[C@@H]2C[C@H]1CN2c1cc(C(F)(F)F)ccn1)[C@@]12CCC[C@@H]1C[C@@H](N1CCOCC1)C2	150157087	KDWYCPHVWQFSCK-HAQLJNRYSA-N	464.532	3.171	0	1	JGAF	
CCCN(CCC)C(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1C	169701843	HLQGHWJXHRCPDF-UHFFFAOYSA-N	463.546	3.136	0	1	JGAF	
CC[C@@]1(Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)CC(=O)c2ccccc2C1	587958960	AKHSHJKWQRLNNW-MHZLTWQESA-N	460.578	3.081	0	1	JGAF	
CCCn1c(COc2ccc(F)c(C(N)=O)c2F)nn(-c2ccc(Br)cc2)c1=O	1857587568	FGIPYDMIJHKSAE-UHFFFAOYSA-N	467.270	3.163	0	1	JGAF	
COc1ccccc1N1CCN(C[C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2ccccc2)CC1	2356298086	SPNOTEDIWBMPSV-WMTXJRDZSA-N	463.626	3.349	0	1	JGAF	
O=C(O)C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	2356304595	TUPXGOFVOFZICT-ZDFPQIBNSA-N	481.568	3.050	0	1	JGAF	
COc1ccc2c([C@]3(O)O[C@H](C=C(C)C)N4C(=O)[C@H]5CCCN5C(=O)[C@H]43)cn(CC=C(C)C)c2c1	2356734886	CNPIKMVOSOTLMX-LLUKFRMWSA-N	479.577	3.286	0	1	JGAF	
O=C1N[C@@H]2CS[C@H](CCCCC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@H]43)[C@H]2N1	2356762170	FEXNMOZXUCJPAI-DMPLHEPCSA-N	458.672	3.134	0	1	JGAF	
CCOC(=O)[C@H]1C(C(=O)OC)=C(c2ccc(F)cc2)c2ccccc2N1S(=O)(=O)C(F)(F)F	13814208	IEBRDQLLOTVAFY-GOSISDBHSA-N	487.427	3.402	0	3	JGAF	
O=C(C[C@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H](c2ccccc2)NC1=O)NCCO	61948509	DTZKWAARBCKKJJ-HWVKRPHSSA-N	496.579	3.240	0	3	JGAF	
CC(=O)N1CCC2(CC1)C[C@H](NCCCN1CCCC1=O)c1cc(C(=O)N3CCCCC3)ccc1O2	2491823	XLUCPRHIYTUIAH-DEOSSOPVSA-N	496.652	3.120	0	1	JGAF	
CC(C)C(=O)N[C@@H]1C(=O)[C@]2(CS(=O)(=O)N3CCC4(CCc5ccccc54)CC3)CC[C@H]1C2(C)C	27309293	PRVFBJZTGOTDAN-UMTXDNHDSA-N	486.678	3.442	0	1	JGAF	
N[C@H]1C[C@@H](CN2CCCC2)N(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1	29342939	XANCPXFYCVCVJT-HOTGVXAUSA-N	486.494	3.108	0	1	JGAF	
CC(C)N1CCN(c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCO3)cc2)CC1	38256938	CQNZSGFCTMNAAV-RUZDIDTESA-N	492.599	3.090	0	1	JGAF	
O=C(NCCO)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OCc1ccccc1	82210499	JBLURYONXKNMJQ-FTJBHMTQSA-N	494.632	3.483	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(Cc2cncnc2)C[C@@H]1C	95686956	IRNPCFDVIGIBFB-XLNZFTOWSA-N	498.628	3.013	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)Cc1ccccc1	95699821	DHCSUEOQHZSWEU-FVJLSDCUSA-N	497.455	3.350	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)c1ccccn1	95714181	FRNUUBVOTSLYJL-JXQFQVJHSA-N	499.633	3.190	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1	95810383	FSJQCDSATLDVBC-DRSNIGMVSA-N	498.455	3.241	0	1	JGAF	
C[C@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)c1ccccc1	95886017	GJTYTIMKVRFBBJ-RUWBUGSCSA-N	485.556	3.234	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cc(F)cc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21	95888483	RHORCFGZVVYMBQ-KPFFTGBYSA-N	460.433	3.072	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(OC)cc4)cc3C(=O)N2C)O1	95889419	UPADMYAUSIELRV-SSPYTLHUSA-N	495.576	3.244	0	1	JGAF	
O=C(Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c2c1OCC1(COC1)CO2	116878887	CYUPKOBVTTXVDW-UHFFFAOYSA-N	462.232	3.441	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(F)c3F)C[C@H]3C[C@H]32)c2ccccc21	143911073	CNBZJAYPSSSARW-ZNOIYHFQSA-N	453.449	3.157	0	1	JGAF	
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCC[C@@H](OC)C4)nc3n2)cc1CO	168733139	YSCXTFSDSSRICJ-FXAWDEMLSA-N	479.581	3.033	0	1	JGAF	
COc1ccc(C2(c3ccc(OC)c(OC)c3)N=C(N)N(C3CCCCC3)C2=O)cc1OC	218573373	NKEFLXWPNWSOQS-UHFFFAOYSA-N	453.539	3.454	0	1	JGAF	
O[C@@H](CNc1cc(-c2ccc3ncn([C@@H]4CCNC4)c3c2)ccn1)CN1CCc2ccccc2C1	219750714	IFWUTOHKQIYDAE-RPBOFIJWSA-N	468.605	3.464	0	1	JGAF	
COC(=O)C[C@H]1C(C)(C)[C@H](O)[C@@H]2C[C@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O	238743668	URWRDOZLVNFETF-FRMGCPDPSA-N	486.561	3.127	0	1	JGAF	
CC(C)C[C@H](N[C@H](CCc1ccccc1)C(=O)O)[C@@H](O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	253691480	UFLRUGWXFYIYHV-ZFFYZDHPSA-N	481.593	3.162	0	1	JGAF	
OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4cc5ccccc5o4)ncnc32)[C@H](O)[C@H]1O	473172429	WNHCOMJIXJADBK-WJBHACNQSA-N	451.866	3.263	0	1	JGAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(C)cc(Br)cc4[nH]3)cc2)CC1	586956248	BTFFCRVBDHLVAD-UHFFFAOYSA-N	477.384	3.154	0	1	JGAF	
NC(=O)c1cccc(C[C@H](N)c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c1	587259206	AXDQIXAMALCGGY-SFHVURJKSA-N	469.954	3.359	0	1	JGAF	
COC(=O)[C@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587530626	GDSSHIGPCNXVSB-WIYYLYMNSA-N	481.979	3.317	0	1	JGAF	
C[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)CN2CCN(c3cccc(Cl)c3Cl)CC2)C1=O	653711433	LIBJRLLLOUMXMX-SBUREZEXSA-N	495.382	3.083	0	1	JGAF	
COc1ccc([C@@]2(CCCC(=O)O)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c(OC)c1OC	963229250	JPLUJVLOUUPRFW-FQRUVTKNSA-N	480.517	3.358	0	1	JGAF	
COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@H](NCc4ccc(Cl)c(Cl)c4)[C@H]3O)c2cc1OC	2356296772	NWTBFJQFAWCKRQ-CTWRKMMKSA-N	480.348	3.176	0	1	JGAF	
Cc1noc(C)c1NC(=O)N[C@H]1CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC(=O)N(C)C1	2356472449	YDTBOWNQRUMEDR-LPHOPBHVSA-N	477.512	3.025	0	1	JGAF	
C[C@@]1(C(=O)NS(=O)(=O)c2cccs2)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1	61925992	XISOVRXARUWXBF-QHCPKHFHSA-N	454.573	3.454	0	3	JGAF	
COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCC(C)(C)CO)c(OC)c1OC	769762	XYSHLTSPEAEIFB-IFMALSPDSA-N	485.581	3.005	0	1	JGAF	
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N[C@@H]3CCCC[C@@H]3C)c21	2458880	FXLBZTDGRJAOMO-SUMWQHHRSA-N	471.417	3.217	0	1	JGAF	
COc1ccccc1N1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nccs2)CC1	27644051	KVDPQNQIPSVWCV-UHFFFAOYSA-N	481.509	3.015	0	1	JGAF	
COc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1	28097327	WDORQUYYTPJBLE-UHFFFAOYSA-N	484.622	3.241	0	1	JGAF	
O=S(=O)(O)CCn1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCCC2	28338284	DLRKVBUJBAROPQ-UHFFFAOYSA-N	452.529	3.348	0	1	JGAF	
COc1cc2cc(OC)c1OCCOCCOc1ccc(cc1)[C@@H](OC(C)=O)[C@H]2OC(C)=O	28954121	ZJKAGLLRQIOJML-PKTZIBPZSA-N	460.479	3.400	0	1	JGAF	
COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)c4ccccc4C(=O)O)[C@H]2C(=O)N3)cc1	33875822	JADFLQYZVYIYIJ-PKTZIBPZSA-N	485.496	3.026	0	1	JGAF	biogenic
CC(=O)N[C@@H]1CCN(C(=O)NC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)C1	43120311	IWQLUWIJBUWZLC-OAQYLSRUSA-N	477.531	3.381	0	1	JGAF	
COc1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ccc(F)cc3)CC2)cc1	43528190	CIFGDFRFOUWYEP-TYBLODHISA-N	481.616	3.488	0	1	JGAF	biogenic
CC1(C)CN=C2[C@@H](O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc3N2C1	58631815	RPXBZVLBDLIKLZ-JTSKRJEESA-N	455.580	3.210	0	1	JGAF	in-vitro
C[C@H]1CN(C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@@]1(C)c1cccc(O)c1	89465151	BASSZBBHUWOXEB-FQAUZVJLSA-N	496.604	3.285	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2)c1cccnc1	95568349	AAXDVORIQTTZBB-XABOBXATSA-N	499.567	3.303	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccno3)cc2OC[C@H](C)N(C(=O)C2CCC2)C[C@@H]1C	95691216	LEDDEFHCQXBYIL-HKARXFIJSA-N	498.580	3.060	0	1	JGAF	
CC(C)[C@@H](NC(=O)[C@@H]1CCC[C@@H]1N)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1	96272181	NNHDILPNEWHAFE-ZSTWQFLISA-N	450.023	3.054	0	1	JGAF	
COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C(C)C)CC1	96913689	GLPPLVUGEIUTSD-UHFFFAOYSA-N	452.534	3.459	0	1	JGAF	
NC1=N[C@@]2(c3cc(NC(=O)c4ccc(OC(F)F)cn4)ccc3F)COCC[C@H]2CS1	140596983	QRAMMCLVMBTOID-YBTHPKLGSA-N	452.458	3.368	0	1	JGAF	
Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(O[C@@H]4CCOC[C@H]4O)ccc3F)nnc12	145787256	CGVKAVIVXCNQGT-HZPDHXFCSA-N	463.391	3.334	0	1	JGAF	
Cc1cc(Nc2ncc(-c3nc4ccccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1	207472350	XTHBSXFHWXHECR-STCFGPAYSA-N	478.578	3.023	0	1	JGAF	
CCN(CC(=O)NC[C@H]1CCN(c2ccc(C(F)(F)F)cc2)C1)S(=O)(=O)c1ccc(F)cc1	209391427	UTUGFRIYXHKDHB-MRXNPFEDSA-N	487.519	3.498	0	1	JGAF	
Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2CO)CC1	219095589	HSVLBSIZOSRWTQ-UHFFFAOYSA-N	450.440	3.494	0	1	JGAF	
COc1ccc(COc2nc(N3C[C@H]4C[C@H]4C3)ncc2C(=O)N[C@H]2CC[C@H](O)CC2)cc1Cl	261108279	HTHPJFXWRQIPGG-VPLLLXJESA-N	472.973	3.207	0	1	JGAF	
CCOC(=O)[C@H]1[C@H]2C(c3ccc(O)c(C)c3)=C(c3ccc(O)c(C)c3)[C@@H]([C@H]1C(=O)OCC)[S@]2=O	299814752	BGCRGTBCRCDRIK-SSMVXXAHSA-N	484.570	3.497	0	1	JGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](C)CO	299877067	GRQMXKOBHXGZOM-VSTBCIAMSA-N	458.599	3.162	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)c(C)nc3[nH]2)C(C)C)cc1	586933708	WOIALZJWLASAJE-SFHVURJKSA-N	494.415	3.341	0	1	JGAF	
O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(I)cccc3[nH]2)cc1	586947462	ZKQWGUMABHTLNJ-ZDUSSCGKSA-N	483.331	3.292	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(S(C)(=O)=O)cc2[nH]1	586956912	ZGBPZPFRBMDOEL-UHFFFAOYSA-N	483.571	3.393	0	1	JGAF	
CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(S(N)(=O)=O)ccc4[nH]3)cc2)c1C(F)(F)F	587114773	HHSRTFPSNZDILU-UHFFFAOYSA-N	479.440	3.259	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@H](c1c(N3CCN(C)CC3)nc3ccc(C)cn3c1=O)CC2=O	587486344	UBFADYDIRACEQQ-NRFANRHFSA-N	462.550	3.119	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc21	587489167	BFYAXPQGGUJPOM-DEOSSOPVSA-N	470.547	3.332	0	1	JGAF	
CCOC(=O)c1cc(C(=O)OCC)n(C[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1	587578973	CBKDTAAJYYKIDC-NBGIEHNGSA-N	480.473	3.363	0	1	JGAF	
CC(C)=CCC/C(C)=C/CO[P@](=O)(O)O[P@](=O)(O)OCC[C@@H](O)C[C@@](C)(O)CC(=O)O	914431239	WJXJJEWDRXZOEO-VZZNNSKRSA-N	488.407	3.297	0	1	JGAF	
COC(=O)[C@H]1C[C@@]2(CN1S(=O)(=O)c1cccs1)c1ccsc1CCN2Cc1ccco1	962713884	XDNUWJQHTWDYKY-DYESRHJHSA-N	478.617	3.292	0	1	JGAF	
COc1cc(-c2cnn(C)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21	1772655703	WCIPMSJFXIBUTI-UHFFFAOYSA-N	495.492	3.328	0	1	JGAF	
O=C(O)c1cn(Cc2ccc(-n3cccn3)cc2)c2cc(NC[C@@H]3CCNC3)c(F)cc2c1=O	1857535437	GSKYNQUKABOFSS-QGZVFWFLSA-N	461.497	3.094	0	1	JGAF	
NS(=O)(=O)CSc1nnc(Br)n1Cc1ccc(Br)c2ccccc12	1857559662	DCSSKDPTKQGWIZ-UHFFFAOYSA-N	492.218	3.343	0	1	JGAF	
O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc(CCC(=O)N2CC[C@@H](O)[C@H](O)C2)cc1	1857645677	LKXCGNLDWLUCFA-NHCUHLMSSA-N	464.484	3.163	0	1	JGAF	
CC(C)(CC(=O)O)CC(=O)N[C@@H]1C[C@H]2C(=O)Nc3ccc(C=Cc4ccccc4)cc3C(=O)N2C1	2356341321	LODYMHUZKDXWBV-KNQAVFIVSA-N	475.545	3.399	0	1	JGAF	
COc1c(-c2ccccc2)cc(O[C@@H]2OC(C(=O)O)=C[C@@H](O)[C@H]2O)c(-c2ccccc2)c1O	2356704709	DWAQMWPHCVWJMI-IUBQTAPSSA-N	450.443	3.160	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCCOC	4152882	AVJAQXRCWNTRBC-RBBKRZOGSA-N	472.538	3.356	0	1	JGAF	
CCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1Cc1cc(OC)c(OC)c(OC)c1	36383139	UFIWVOGNAFNJIX-INIZCTEOSA-N	453.488	3.050	0	1	JGAF	
COC(=O)[C@H]1CCCN1[P@](=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1	40568366	YPQBUTPQINUCRA-ONRDQQKFSA-N	498.480	3.367	0	1	JGAF	
CC(C)[C@H](C)[C@@H]1O[C@H]1[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	44156991	XOSHHFGXQBEREG-MKIFGOGISA-N	476.654	3.002	0	1	JGAF	
CC(C)[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCOCCN(C)C	82082722	XCSXPNGMMVVKSY-JOCHJYFZSA-N	453.539	3.371	0	1	JGAF	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](C)CO	82196746	KHZGVTSCUDRNET-IGKWTDBASA-N	491.588	3.380	0	1	JGAF	
COc1ccccc1CNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	82196951	WPFXDUWLQDJRMS-UPVQGACJSA-N	474.561	3.034	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C(=O)c1ccc2c(c1)OCO2	95563342	FLFIFSXXJPDZPV-NDEPHWFRSA-N	496.475	3.039	0	1	JGAF	
CCCO[C@@H]1[C@H](OC(C)=O)[C@H](Oc2ccc(OC)cc2)O[C@@H](COCc2ccccc2)[C@H]1O	95565028	LSMSUKMDFCNAME-VMAPGKTHSA-N	460.523	3.104	0	1	JGAF	
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1[C@@H](C)O	95590208	CFCQWFUOZMHDHH-OKZBNKHCSA-N	479.581	3.204	0	1	JGAF	
CS(=O)(=O)n1c(CN2C(=O)[C@]3(NC(=O)c4ccccc4N3)c3ccccc32)cc2cc(F)ccc21	95591032	WUTCINRVQPBOAW-RUZDIDTESA-N	490.516	3.143	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1cccnc1)[C@@H](C)CO2	95680469	CIYPIQZDUFYQDU-IMWIBFENSA-N	496.608	3.467	0	1	JGAF	
CCCNC(=O)N1CCC2(CC1)CN(C(=O)CC1CC1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	95868409	FFLVSXIWHNGMON-NRFANRHFSA-N	468.598	3.305	0	1	JGAF	
O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CCNCC2)nc1	96170177	GISCYLPCCCGGFY-UHFFFAOYSA-N	473.964	3.379	0	1	JGAF	
O=C(O)CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@H]21	144475714	SBGQLPAJVNLQHT-DCLXLUIPSA-N	496.435	3.457	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@@H]1C(=O)Nc1nccc2ccccc12)C(C)C	144839273	KPUZPIFZJIWBBD-PDIWNELESA-N	473.577	3.006	0	1	JGAF	
CSC[C@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149195539	WDQFEGUNHACAKX-NQYLQCIDSA-N	497.587	3.144	0	1	JGAF	
COc1ccc(C)cc1CNC(=O)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1	168594810	OZCMUQOBXOGTIS-PEISPCAHSA-N	465.638	3.440	0	1	JGAF	
CCN1CCN(Cc2ccc(C(=O)Cn3ncc(OCc4ccc(Cl)cn4)cc3=O)c(C)c2)CC1	169711453	DOFRFJXSHHPUBE-UHFFFAOYSA-N	496.011	3.200	0	1	JGAF	
O=C(c1cc(Cl)ccc1-n1nccn1)N1CCOC[C@H]1Cc1cccc(-c2ncon2)c1	205662580	IBFHVKISQVPMHU-GOSISDBHSA-N	450.886	3.054	0	1	JGAF	
CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCSc3cc(Cl)ccc32)CC1	253732028	DNSYECMOBLFTEO-JCNLHEQBSA-N	460.065	3.255	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c12	587155323	DRQVKWXEQOEPON-UHFFFAOYSA-N	474.539	3.420	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)NCCCC(=O)O)cc1)CC2=O	587487358	NRFSXHGFQASBKJ-HSZRJFAPSA-N	461.536	3.368	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(CCC(=O)O)c1cc(F)ccc12	587730418	IRRLQOCYLUAHHR-WVDJIFEKSA-N	451.267	3.326	0	1	JGAF	
COC(=O)CC(CC(=O)OC)(C(C)=O)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587809000	PPOJMCQXTCPSGJ-WLRWDXFRSA-N	458.324	3.039	0	1	JGAF	
COC(=O)N[C@H](C(=O)Nc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccc(F)cc3)ncc12)C(C)C	1772587904	CJKOSIMNUBOSRT-XIKOKIGWSA-N	471.493	3.299	0	1	JGAF	
CC[C@@H]1CN(C(=O)c2cc(C)ccc2-n2nccn2)[C@H](Cc2cccc(-n3nccn3)c2)CO1	1772642971	SBZFLVKAWPYIDI-FGZHOGPDSA-N	457.538	3.019	0	1	JGAF	
Cc1ccc(-c2cn(Cc3ccc(F)cc3Cl)nn2)cc1C(=O)NCCN1CCOCC1	1857581790	KFASMMJFNMRMBH-UHFFFAOYSA-N	457.937	3.156	0	1	JGAF	
COc1ccccc1-c1cccc(C(=O)NCNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c1	1857602586	OAXLYZKKHPZPKV-OAQYLSRUSA-N	453.539	3.210	0	1	JGAF	
Cn1cnc(-c2cnc(N)c(O[C@@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3(F)F)c2)c1	1857638854	KOLTWFNXRNPPPE-GOSISDBHSA-N	497.424	3.431	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@@H]2CC[C@H](OC(=O)C=C[S@](C)=O)[C@@H](C)[C@@]21C	2356395728	VIUDBOBKMBZVGZ-NQEIONARSA-N	464.580	3.366	0	1	JGAF	
CC(=CC=C[C@H](C)CC(C)(C)[C@@H]1O[C@H](C)[C@H](O)[C@@H]1C)[C@@H]1O[C@H](CC(=O)O)C[C@H](O)[C@@]1(C)O	2356803732	XJFIRHCAKJOGKG-HVZGQRRGSA-N	454.604	3.070	0	1	JGAF	
CCN1C(NCc2cc(OC)c(OC)c(OC)c2)=N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C	15937422	WNAPNRQBXVBFRO-HVETUWLQSA-N	455.555	3.413	0	3	JGAF	
N=C(N)c1ccc(OCC[C@H]2CCCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1	13473937	AIKZCPCLXWGIAG-IFMALSPDSA-N	458.603	3.134	0	1	JGAF	
Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(O)c(C(=O)N2CCCCC2)c1	13487254	MTNYJYSOHIAIMC-UHFFFAOYSA-N	456.886	3.007	0	1	JGAF	
CC1=C(C)[C@H](O)[C@H]2/C=C/C[C@H](C)C[C@](C)(O)/C=C\[C@H](O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]13	14953932	UMHVFKLUODBPSC-OEUKXXMWSA-N	451.607	3.311	0	1	JGAF	endogenous,in-man
COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(Cc4ccc5ncccc5c4)CC3)[C@H]1CO2	26646268	APNJYYQXBHETAR-QFQXNSOFSA-N	474.561	3.181	0	1	JGAF	
COc1ccc(Sc2nc(N)nc3c2ncn3CCOC[P@](=O)(O)OCC(F)(F)F)cc1	26849568	FIRROXKTIPOMQO-UHFFFAOYSA-N	493.404	3.307	0	1	JGAF	
CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(OC4CCN(C)CC4)cc3)nc1-2	42201297	DIGPJWWRUONFBO-UHFFFAOYSA-N	475.597	3.287	0	1	JGAF	
Cc1ccc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OCCOCCN(C)C)co2)cc1	82069194	JLVJNVPCYMREJR-QFIPXVFZSA-N	465.550	3.113	0	1	JGAF	
COCCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)[C@@H](c1ccccc1)CN2	82209651	FTOOEGGJQPPLOS-GOSISDBHSA-N	476.455	3.182	0	1	JGAF	
CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)CCC)cc2OC[C@H]1C	95680617	UKEAFYTVWYISJO-NJNPRVFISA-N	476.618	3.351	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C	95687421	MSFDHOMVTQPFLT-ZOCZFRKYSA-N	460.600	3.108	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccc1)[C@@H](C)CO2	95687665	QAPVFYULWFXMBD-RLSLOFABSA-N	483.609	3.278	0	1	JGAF	
CCCNC(=O)N1CCC2(CC1)CN(C(=O)NC(C)C)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	95868788	SVXBGMQKYUCDBQ-NRFANRHFSA-N	485.629	3.107	0	1	JGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NC3CCCCC3)O[C@@H]1CO2	95889283	NZOMELCMUPTTDB-IEIRFRATSA-N	486.613	3.436	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CC3)CC[C@H]21	95893118	OPKRVFTXMKZUJR-XKCSPQBFSA-N	484.597	3.048	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccc1F	95899764	FVSXWSDVGHMFPH-UNMCOINBSA-N	491.519	3.174	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F	95900702	UWAUWNPQHFTMFN-JJYQKYQYSA-N	486.515	3.404	0	1	JGAF	
Cn1cnc(S(=O)(=O)N2C[C@H]3[C@@H](C2)[C@]3(CNC(=O)c2c(Cl)cccc2Cl)CC2CC2)c1	103260044	JAMGWGSFWSEDHS-USGNIVHTSA-N	483.421	3.194	0	1	JGAF	
Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1ccc(C(F)(F)F)nc1	113632534	HHQJIAYZCIQNQF-UHFFFAOYSA-N	492.458	3.330	0	1	JGAF	
COc1cc(C(C)C)c(Oc2cnc(NC(=O)CN(C)C)nc2N)cc1I	139141030	FESUBWOUMRDQKW-UHFFFAOYSA-N	485.326	3.088	0	1	JGAF	
CCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@H](N)C(=O)O	169629208	OOFVILSDFIYUCR-MGBKSAOESA-N	481.523	3.303	0	1	JGAF	
CC(C)[C@@H](CNc1cc(Nc2cccc(Cl)c2)nc2c(/C=C3\NC(=O)NC3=O)cnn12)N(C)C	205014482	XDPGOUIWFWSGML-ZKLMEHKCSA-N	482.976	3.305	0	1	JGAF	
COC(=O)C1=C(CO[C@@H](C(=O)O)C(F)(F)F)NC(c2nccs2)=N[C@]1(C)c1ccc(F)cc1	205330737	PIBSMAUMPDYXPU-IFXJQAMLSA-N	487.431	3.007	0	1	JGAF	
NC(=O)c1cc(-c2cnn(C(F)F)c2)c2ccc(CN3CCO[C@H](C(F)(F)F)C3)cc2n1	221605604	GYDJNYBORLJNBU-KRWDZBQOSA-N	455.387	3.355	0	1	JGAF	
C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(C(F)(F)F)cc2)no1	221671347	QLENNUPBCLQXOM-JTNHKYCSSA-N	464.404	3.425	0	1	JGAF	
COc1ccc(C(=O)Nc2cc(F)c(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1	223534108	LTIFJZVOBPLXLY-KBXCAEBGSA-N	462.350	3.451	0	1	JGAF	
O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2[nH]1	299825662	FANZOSRNSKEJDL-XSGLBDKUSA-N	485.584	3.236	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C)cc(Br)c3[nH]2)[C@H](C)O)cc1	586936063	GZOBAWVKOXAKMA-MEDUHNTESA-N	454.346	3.043	0	1	JGAF	
Cc1csc([C@](O)(Cc2nc3cc(I)cnc3[nH]2)C(F)(F)F)n1	587094674	SLCUTNLZEBPTCL-GFCCVEGCSA-N	454.215	3.320	0	1	JGAF	
Cn1nc(C(=O)O)c(I)c1-c1nc2c(Br)cc(F)cc2[nH]1	587180681	WUHSALRYMSXEPA-UHFFFAOYSA-N	465.020	3.168	0	1	JGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc(CNC(=O)[C@@H](C)Oc4ccccc4)[nH]c3c2)cc1	587226210	XEBPPPPNOORPAJ-MRXNPFEDSA-N	480.546	3.456	0	1	JGAF	
CCOC(=O)c1nnn(C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C(=O)OCC	587342417	NIISPZDFUOQDPK-KBMIEXCESA-N	497.479	3.294	0	1	JGAF	
COc1cc(-c2nnc(SCC(=O)c3cccc(Br)c3)n2N)cc(OC)c1OC	653899392	QEPNSSXKJOUDIX-UHFFFAOYSA-N	479.356	3.422	0	1	JGAF	
CCOC(=O)C[C@]1(CNC(=O)OC(C)(C)C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962702672	SGHLQNABHKJYBH-FOIQADDNSA-N	478.439	3.117	0	1	JGAF	
CN1C(=N)N[C@](C)(c2sc3c(-c4ccc([C@@H]5CC(=O)N5)cc4)nccc3c2Cl)CS1(=O)=O	1772583166	PYAMHMXGYQCNNE-QKKBWIMNSA-N	490.010	3.192	0	1	JGAF	
O=C(N1CCN(c2ncnc3[nH]ccc23)CC1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1	1857762981	DZZHXMRZBPGSIV-UHFFFAOYSA-N	459.381	3.235	0	1	JGAF	
CC(C)C[C@H](C(=O)N[C@@H]1C(=O)N2CCCC[C@H]2C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C)N(C)C	2356403136	AEWVWPYCYATNGW-FQUZAXHOSA-N	498.668	3.033	0	1	JGAF	
CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@@]12C	61959759	QKXMAFKCNIHPLU-OKFYXZINSA-N	454.454	3.304	0	3	JGAF	
O=C1CSc2ccc(C(=O)N3CCC[C@H](C(=O)N4CCCN(Cc5ccccc5)CC4)C3)cc2N1	203474554	KIKDLADTORFFKN-QFIPXVFZSA-N	492.645	3.318	0	3	JGAF	
COc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc1OC	2928145	NEKLFBZQEZIIAW-UHFFFAOYSA-N	455.330	3.176	0	1	JGAF	
C[C@H](O)CNc1nc(NCc2ccccc2)c2nc(NC[C@@H](C)O)nc(NCc3ccccc3)c2n1	13583314	WVWGRGFLLQFZMT-HDICACEKSA-N	488.596	3.229	0	1	JGAF	
COC1=C2C[C@]3(C[C@@H](C)O)c4c2c2c(c(O)cc5c2c2c(cc(O)c(c42)C(=O)[C@H]3OC)OCO5)C1=O	14677636	KAIZMTQQCBPQSS-MKOFOEGOSA-N	490.464	3.310	0	1	JGAF	biogenic
CN(C(=O)[C@@H](CCc1ccccc1)NC(=O)C(C)(C)N)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1	26972021	YCIVWMBFWALCRA-XMMPIXPASA-N	497.603	3.351	0	1	JGAF	
CCn1cc(CN2CCN(c3cccn4cc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O	34602352	AFAITHRNRONGKR-UHFFFAOYSA-N	486.620	3.491	0	1	JGAF	
COc1ccc(-c2ccc(S(=O)(=O)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1	34801853	BRPNMBTUBIMOLD-JOCHJYFZSA-N	479.510	3.275	0	1	JGAF	
C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CO)CC1CCCCC1	36188284	RDDQNTHNSQSBAC-YUXAGFNASA-N	475.630	3.075	0	1	JGAF	
COc1ccccc1CCNC(=O)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1	45167139	VRNDRZDIUHMLHU-UHFFFAOYSA-N	451.958	3.438	0	1	JGAF	
CCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2ccc(CN3CCOCC3)cc12	58541562	UAQAFULIEFNTCE-UHFFFAOYSA-N	456.564	3.161	0	1	JGAF	
CNC(=O)Cn1c(-c2cccc(OC)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O	66074428	KKSLEPUCTFYFJN-UHFFFAOYSA-N	464.566	3.073	0	1	JGAF	
CCOc1ccc(CCNc2ncc(C(=O)NCCNC(C)=O)c(-c3ccccc3)n2)cc1OC	82134099	WXRAZNXMKWUXFI-UHFFFAOYSA-N	477.565	3.071	0	1	JGAF	
Cc1cccc(N2CCN(C(=O)[C@@H]3CCCN(C4CCN(C(=O)Nc5ccccc5)CC4)C3)CC2)n1	87721794	DLCBBUCWSPAOTB-HSZRJFAPSA-N	490.652	3.447	0	1	JGAF	
CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)CCC)cc2OC[C@H]1C	95680620	UKEAFYTVWYISJO-HMFYCAOWSA-N	476.618	3.351	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccn1	95700533	BTBMSUPGGQQWRJ-LLJLJFOGSA-N	492.551	3.275	0	1	JGAF	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NC3CCCC3)O[C@H]1CO2	95892197	MKXCVZPOTXSELT-DWLFOUALSA-N	457.571	3.111	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCC4CC4)O[C@H](CO)[C@@H]2O3)cc1	95901068	SRZDSTZFHOVQBI-FEGXGRLVSA-N	481.549	3.250	0	1	JGAF	
O=C(O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2[C@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3	100729707	CSUXYXHTJTUDSO-JWIXAFDLSA-N	458.514	3.271	0	1	JGAF	
Cc1ccccc1[C@@H]1CCc2cc(Oc3ncc(CNC(=O)CN4C(=O)CNC4=O)s3)ccc2O1	145592982	MFPVQTJBHRQNPT-NRFANRHFSA-N	492.557	3.478	0	1	JGAF	
O=C(/C=C/Cc1ccccc1)N[C@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	169693006	KEYYWKJLTWUQSG-YEIINEFVSA-N	486.612	3.240	0	1	JGAF	
CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCNC(=O)[C@H]1C	220097006	MQBSVELKUAPYCU-OAHLLOKOSA-N	494.621	3.367	0	1	JGAF	
CO[C@H]1C[C@@](C)([C@@H]2OC(=O)C=C2C)C2=CC(=O)O[C@H]3C[C@H]4[C@@H](C)C[C@@H](OC)C(=O)[C@]4(C)[C@H]1[C@]23C	257536766	RWPIDXGOUJMDBB-OVAGJTNYSA-N	472.578	3.408	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCOC(C)(C)C4)c3F)C2)cc1	261188725	YIFMUJGVODLKTR-OXJNMPFZSA-N	457.550	3.086	0	1	JGAF	
CSc1sc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c(Cl)c1S(=O)(=O)C(C)C	586919886	IXDRGAQDOWFEJY-UHFFFAOYSA-N	466.031	3.496	0	1	JGAF	
CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(S(C)(=O)=O)cc2[nH]1	586935854	JFDVGQNVFRSGAS-KRWDZBQOSA-N	467.638	3.356	0	1	JGAF	
CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1	587218593	JZTMYMZHGVVRFC-QGZVFWFLSA-N	488.566	3.300	0	1	JGAF	
COC(=O)c1c(C)[nH]c(C(=O)C[C@]2(C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587790051	GIWBJNPBVKJXGW-MGUXCZDKSA-N	495.345	3.495	0	1	JGAF	
COC(=O)c1c(CC(=O)O)[nH]c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587793599	RKBARCVDYBFSCN-YBYGRFCBSA-N	453.308	3.436	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)N(C)CC(=O)O)cc2)N1	587839486	HILMLHIKOONGEH-FKIZINRSSA-N	485.375	3.091	0	1	JGAF	
O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2N1C(=O)c1ccccc1[C@]21NCCc2ccc(O)cc21	963354687	YEGMJFAYIWUARS-YRLRHBCXSA-N	465.509	3.469	0	1	JGAF	
C[C@H](O)[C@@H](O)c1cnc(N2CCN(C(=O)Nc3nc4cc(F)ccc4s3)[C@@H](C)C2)c(F)c1	1772650018	KJXOKUPEUUCKKK-OAVHHTNSSA-N	463.510	3.126	0	1	JGAF	
CC(C)(C)c1ccc(S(=O)(=O)N2CCN(Cn3cc4c(=O)oc5ccccc5c4n3)CC2)cc1	1857579849	GBPGUKZYQBSJJH-UHFFFAOYSA-N	480.590	3.404	0	1	JGAF	
O=S(=O)(NCCN1CCOCC1)c1ccc(NC2CCCCC2)c(NCc2ccncc2)c1	1857635143	JRZYQUNNCTUFLB-UHFFFAOYSA-N	473.643	3.049	0	1	JGAF	
O=C(Cc1ccccc1)N1CCC[C@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1	8673120	MCGNVSJANBFANW-NRFANRHFSA-N	480.590	3.470	0	3	JGAF	
COc1ccc2c(c1)CCCN2C(=O)[C@H]1CCCN(S(=O)(=O)c2cc(OC)ccc2OC)C1	201473672	GYJYTUAZMAHQEZ-SFHVURJKSA-N	474.579	3.093	0	3	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NCCN1CCOCC1	4152481	IPWOVAPPCKMLJX-FYYLOGMGSA-N	475.948	3.418	0	1	JGAF	
COc1ccc(-c2onc(C(C)(C)C)c2C(=O)NCCCN2CCCC2=O)c(OC)c1OC	4320579	XQGWEDGSMRSQLW-UHFFFAOYSA-N	459.543	3.407	0	1	JGAF	
Cc1ccc(CCC[C@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC(=O)O)cc1	13558498	KLIVJDFDIVVAGE-YADHBBJMSA-N	474.598	3.455	0	1	JGAF	
CCOC(=O)CN(C(=O)CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)C1CCCCC1	13725668	KGPRGRZUQMYFDW-UHFFFAOYSA-N	454.527	3.288	0	1	JGAF	
CCc1cc(NC(=O)N[C@@H]2CCCN(CCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1	28128822	MZJUTILHBTYUKN-OAQYLSRUSA-N	451.550	3.407	0	1	JGAF	
CC(C)(N)CC(=O)N[C@H]1Cc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O	28258850	WMMAAHFKONTAMD-QHCPKHFHSA-N	495.587	3.235	0	1	JGAF	
Nc1ccccc1NC(=O)c1ccc(N2CC[C@@]3(CCN(S(=O)(=O)c4ccccc4)C3)C2)nc1	40421564	KPMJOTUARMGJAE-RUZDIDTESA-N	477.590	3.207	0	1	JGAF	
NC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1nc2ccccc2s1	43073095	VYOKOGRCLPRBRJ-UHFFFAOYSA-N	478.559	3.184	0	1	JGAF	
Cc1ccc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)N3CCNCC3)co2)cc1	82071544	QBNXZNKALKUGIY-QFIPXVFZSA-N	464.591	3.114	0	1	JGAF	
CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NCc1ccco1	82089323	ZVYSPIBUURZESB-KRWDZBQOSA-N	493.010	3.298	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2F)N(C(=O)CNC(=O)OCc2ccccc2)C1	82198074	KHXLWDYLFMIGRD-GGAORHGYSA-N	485.556	3.155	0	1	JGAF	
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@H]2[C@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	95636437	IXVMHGVQKLDRKH-UOAUBVPLSA-N	480.686	3.390	0	1	JGAF	in-vitro
COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@@H](C)CN[C@@H](C)CO3)cc1	95690730	PJDHXRQRCWLMLV-QQMNAOGKSA-N	470.570	3.433	0	1	JGAF	
CCCN(C)C[C@@H]1Oc2cc(-c3cccc(OC)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95708595	MVEXBGCTNBYGLZ-JXQFQVJHSA-N	476.639	3.473	0	1	JGAF	
O=S(=O)(N[C@@H]1CCCN(Cc2cccc(OCCO)c2)C1)c1cc(Cl)ccc1Cl	95785510	BCGOCPXBBAHDPB-QGZVFWFLSA-N	459.395	3.307	0	1	JGAF	
COC(=O)/C=C\C(=O)N1CC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1	141662970	LMJFEGQMUCVCDC-SREVYHEPSA-N	486.887	3.493	0	1	JGAF	
Cc1nnc(CNC(=O)[C@@H](c2nc3cc(F)c(-c4ccccc4)cc3s2)S(C)(=O)=O)o1	144125905	XVQKOUMUSBIUBI-SFHVURJKSA-N	460.512	3.196	0	1	JGAF	
O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2ccccc2Cl)CC1	148306609	YAPFTLFWVYILRB-UHFFFAOYSA-N	481.959	3.474	0	1	JGAF	
CCN(CCn1cc(NC(=O)c2ncoc2-c2cccc(C)c2)cn1)c1nc(OC)cc(OC)n1	216300598	CQGTVHFXGCUOMF-UHFFFAOYSA-N	477.525	3.433	0	1	JGAF	
CC(C)[C@H](NC(=O)C(C)(C)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)O	217578155	WDNTXANUISNDIT-KRWDZBQOSA-N	463.531	3.185	0	1	JGAF	
O=C1COc2cc(Br)ccc2N1CCc1nc2ccc(Br)nc2[nH]1	587000782	VKLVBRARWNENHZ-UHFFFAOYSA-N	452.106	3.451	0	1	JGAF	
CCOC(=O)c1cc(Br)c2[nH]c(CN(C)S(=O)(=O)c3ccc(F)cc3)nc2c1	587171412	ZDPRJTDQWRFNJB-UHFFFAOYSA-N	470.320	3.462	0	1	JGAF	
CSc1sc(-c2nc3cnnc(O)c3[nH]2)c(I)c1S(=O)(=O)C(C)C	587182374	FSUHJRHXNDIIGS-UHFFFAOYSA-N	496.377	3.296	0	1	JGAF	
O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)c1c(CO)oc2cc(Br)cnc12	587276110	JRZUPRPWMVZZHZ-UHFFFAOYSA-N	465.325	3.098	0	1	JGAF	
C[C@@]1(CN2C(=O)c3ccccc3S2(=O)=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587372247	FEBYLLLVBWIPSA-URXFXBBRSA-N	467.474	3.494	0	1	JGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)nn([C@H]3CCS(=O)(=O)C3)c1N1CCCCC1)O2	587410242	MBWVEQHJHYBFIE-OXJNMPFZSA-N	458.584	3.139	0	1	JGAF	
C[C@H](CO)NC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1	1772617308	IJUHNOYWEOAMLO-KZFRKFNSSA-N	475.536	3.374	0	1	JGAF	
C[C@@H]1N[C@H](C2CCC(CCCCC[C@@](O)(CNC3(C)CCNCC3)CC(=O)O)CC2)CC[C@H]1O	2356292229	FMVGSTVBULMVOF-DAPFERCLSA-N	481.722	3.182	0	1	JGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C(=O)[C@H]3O[C@H](C)[C@@H]5CC(=O)[C@@H]4[C@]35C)C2)O[C@H](C)[C@H]1O	2356551252	WOLJVUSLKTUJMB-LCWVPTOVSA-N	488.621	3.217	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCO	2356574899	SEXSSDIJHDAZJS-NFQMXDRXSA-N	496.512	3.318	0	1	JGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1	13472298	XRZTZWCPHAJWJQ-OZXSUGGESA-N	497.599	3.025	0	1	JGAF	in-vivo
COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc5c(N)nccc5s4)C3=O)cc2c1	26572209	UEHSPPUZTYSQIQ-FQEVSTJZSA-N	482.587	3.120	0	1	JGAF	
COc1ccc(C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)[C@@H]3CCCC[C@@H]32)o1	28713895	YPZGDVOCTNSNRN-DLBZAZTESA-N	467.526	3.104	0	1	JGAF	
COc1ccc(CC[S@](=O)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC	29252033	SVACQENTCWBPTP-XIFFEERXSA-N	475.607	3.030	0	1	JGAF	
O=C(CN1CCN(c2ncnc3c2CN(Cc2ccccc2)CC3)CC1)Nc1cc(F)ccc1F	39301668	SPXUCOFGKBFRSV-UHFFFAOYSA-N	478.547	3.074	0	1	JGAF	
CN(C)c1ccc(C(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ccc(F)cc3)CC2)cc1	43527389	PQBZFXDJIBDIPB-QSEAXJEQSA-N	479.644	3.154	0	1	JGAF	biogenic
CN1CCCC[C@H]1C(=O)NCC(C)(C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1	64548685	VADPIXJEWZFGMG-NRFANRHFSA-N	486.613	3.408	0	1	JGAF	
COc1cc2nc(NCCc3ccc(S(N)(=O)=O)cc3)nc(NCCC(C)C)c2cc1OC	82130587	UGYLFHYCZBJWPV-UHFFFAOYSA-N	473.599	3.407	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@@H](C)N(C)C[C@@H]1C	95690990	TWDPSDBESUIWDD-PDSXEYIOSA-N	473.574	3.371	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C	95693316	VFFXTZRIOLHXNX-WOGXIUBCSA-N	484.597	3.451	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN[C@H](C)CO3)c1	95693615	OOHQDHOXZWVAAU-YGKZAACZSA-N	455.555	3.041	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3Cc4ccccc4C3)N(CC3CCCC3)[C@@H]21	95793516	CEOCZAAUBFMWJM-KDXPYYJTSA-N	487.644	3.319	0	1	JGAF	
O=C(NC1CCCCC1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2S(=O)(=O)Cc1ccccc1	95794415	YZYJXWPDYMJSBS-DNQXCXABSA-N	483.634	3.073	0	1	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CC2CCCC2)O1)NCc1ccc(Cl)cc1	95869225	CRLLQFKYKMFPBK-BXXSPATCSA-N	451.007	3.146	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CC2CCCC2)O1)NCc1ccc(Cl)cc1	95869387	CRLLQFKYKMFPBK-GPJHCHHRSA-N	451.007	3.146	0	1	JGAF	
CC(=O)c1ccc(N2[C@H]3CC[C@H]2CC(NC(=O)c2ccc(C(N)=O)c(NCC4CC4)c2)C3)nc1	103026246	ZNWSHAARCSNOAN-SFTDATJTSA-N	461.566	3.135	0	1	JGAF	
CC(C)c1ccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)cc1	112941109	MMZIGVIWPHYSRJ-UHFFFAOYSA-N	451.548	3.422	0	1	JGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN5CCC[C@H]5C4=O)cn3)nc2n1C1CCCC1	118593462	UHLMUTYUXRIVIZ-FQEVSTJZSA-N	488.596	3.198	0	1	JGAF	
C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	118924978	SNQPKFZFBIAYOD-XSKXKFSYSA-N	450.660	3.416	0	1	JGAF	
Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(O[C@H]4COCC[C@H]4O)ccc3F)nnc12	145786630	JBYJYVLGBGPXJL-CVEARBPZSA-N	463.391	3.334	0	1	JGAF	
COC1CCC2(CC1)Cc1ccc(-c3cncc(F)c3)cc1[C@@]21N=C(N)N(C[C@H]2CCO2)C1=O	201227653	IKBUZKRFZFXQIF-MYUJALSNSA-N	464.541	3.160	0	1	JGAF	
CC1=C(CCO[P@@](=O)(O)OP(=O)(O)O)S/C(=C(\O)C(C)C)N1Cc1cnc(C)nc1N	215042286	VBABUKBBNKNHAI-PEZBUJJGSA-N	496.419	3.147	0	1	JGAF	in-vitro
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(F)c(F)c(F)c4[nH]3)cccc12	586939072	ZTUKXEPKEQAINZ-HNNXBMFYSA-N	491.495	3.094	0	1	JGAF	
CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc1	587039518	FYSWEWWYDXTURD-LJQANCHMSA-N	460.581	3.100	0	1	JGAF	
CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1	587584366	XDMGBEJSBZWLOB-VZDNWZCBSA-N	482.533	3.486	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)NCC23CN(C(=O)OC(C)(C)C)C3)N1	587776691	YEQMHHMVSWRRFP-QKVFXAPYSA-N	468.367	3.075	0	1	JGAF	
COC(=O)CC(CC(=O)OC)(C(C)=O)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587808557	ONIWKSXIQHYNES-NSPYISDASA-N	458.324	3.039	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(S(=O)(=O)N3CCOCC3)c2)N1	587840438	LBNLBGYECBGYNV-QKKBWIMNSA-N	483.403	3.407	0	1	JGAF	
CSN1C(=O)[C@@H](NC(=O)COc2ccccc2)[C@@H]1N(OCc1ccccc1)C(=O)c1ccccc1	653742702	WDEGUTKUQWZYJH-BJKOFHAPSA-N	491.569	3.271	0	1	JGAF	
CS(=O)(=O)N(c1ccc([C@@H]2NCCc3cc(-c4ccccc4)ccc32)cc1)S(C)(=O)=O	962668553	NOKLBCOZHMKABH-QHCPKHFHSA-N	456.589	3.314	0	1	JGAF	
CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccccc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962732007	VUXSWDBFLAQUNY-MBSDFSHPSA-N	463.452	3.318	0	1	JGAF	
COC(=O)c1sccc1-n1cc([C@@]2(c3ccc(F)cc3)NCCc3nc4ccccn4c32)nn1	962983788	MMCTXQYKRMGCFB-XMMPIXPASA-N	474.521	3.340	0	1	JGAF	
CC[C@H](C)Nc1cc(-n2ncc3cc(Cl)c(N)nc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O	1772604467	CQCOECZIYKGZRI-MEDUHNTESA-N	463.945	3.100	0	1	JGAF	
COc1ccc(Cc2nc(=O)c3c(C)nc([C@@H](CC[C@H](O)c4ccccc4)[C@@H](C)O)n3[nH]2)cc1O	1772653548	BWJJVVGIPCKJAC-UXPWSPDFSA-N	478.549	3.009	0	1	JGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)CNC(=O)Oc2ccc3occc3c2)cc1	1857561682	FGKFUPIRGRBINM-SFHVURJKSA-N	476.551	3.238	0	1	JGAF	
CCN(c1cc(F)cc(F)c1)c1nc(=N[C@H]2[C@H]3CC[C@@H]2CN(c2ccnc(OC)c2)C3)[nH]n1C	1857618186	RHENVMNEVGZWAP-MFKICJERSA-N	469.540	3.404	0	1	JGAF	
COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4cccnc4)C[C@H]2C(=O)N3)c(OC)c1	3840460	QGSYCRLBVYTJBU-MBSDFSHPSA-N	486.528	3.121	0	1	JGAF	biogenic
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(C(C)(C)C)c2)CCC(=O)NC1	45245003	SEFLYBDZBZOYDE-CLCZQPDDSA-N	487.591	3.066	0	1	JGAF	
COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ccccc21	72174429	JZXHVNKYCRZJGN-NOZRDPDXSA-N	476.621	3.261	0	1	JGAF	
CCCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1	82210980	MXRXJAGSPYZVRJ-GOTSBHOMSA-N	457.615	3.241	0	1	JGAF	
CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1[C@H](C)O	84616313	QUOFNJSDYRDJLR-CULFLVMASA-N	485.531	3.316	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1c(C)noc1C)CC31CN(CC2CC2)C1	95663626	HTPWLGLVWUSCKT-FQEVSTJZSA-N	465.554	3.326	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1cccnc1)[C@H](C)CO2	95688888	LTXUUMGQLHONAZ-GLDPYIMESA-N	468.598	3.436	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1cccnc1)[C@H](C)CO2	95689960	WCPNWHOTSKXGIK-IXFSTUDKSA-N	482.581	3.077	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1nccs1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95690909	AIGQWRJTRGZNLS-WWMYMODYSA-N	474.627	3.498	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C)[C@H](C)CO3)cc1	95690982	NCKJLHVNZDVZFX-QZTZHPFYSA-N	469.582	3.383	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)Cc1cccnc1	95702332	CVLCILHBMUDDKV-DFIYOIEZSA-N	460.578	3.496	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1cccnc1)CC31CCN(C(=O)NC(C)C)CC1	95796112	FOHMWULPXQWTLH-JOCHJYFZSA-N	491.592	3.213	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCCc1ccccc1	95901752	XBPCNRNKOXKUQA-RXDHMRHRSA-N	464.562	3.169	0	1	JGAF	
CC[C@H](C(=O)NC1[C@H]2CC3C[C@H]1CC(C(=O)O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	100066668	VUJKPYBHOITRIE-LXUUZJCWSA-N	494.558	3.397	0	1	JGAF	
CC1(C)C(=O)N(C2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)C[C@@H]1COc1ccc(-n2ccnc2)cc1	101065235	AVSHDHHSWZFVQY-ANVRRSERSA-N	462.594	3.416	0	1	JGAF	
CN1C(=O)c2ccc(Nc3ccc(S(=O)(=O)NCC4CC4)c(C(F)(F)F)c3)cc2C1=O	145135480	ZEIQLEBXUZMONB-UHFFFAOYSA-N	453.442	3.363	0	1	JGAF	
Cc1nc([C@@](C)(CS(C)(=O)=O)NC(=O)c2cc(O[C@@H](C)C(F)(F)F)c(C3CCC3)cn2)no1	146244137	NOXIHUKXXFIPBD-JEOXALJRSA-N	490.504	3.060	0	1	JGAF	
O[C@@](CN1CCC(n2cc(C3CCCC3)nn2)CC1)(Cn1cncn1)c1ccc(F)cc1F	169353800	GNZDGXBSBGOPPV-QHCPKHFHSA-N	457.529	3.030	0	1	JGAF	
O=C1CC[C@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(C3CCOCC3)n2)CN1	169707130	PMRKZYSLIRJOIG-AWEZNQCLSA-N	452.433	3.265	0	1	JGAF	
CC(C)OC(=O)[C@@H]1C[C@@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12	202831140	ZKJNIRIKKYLNHC-BPYGSDBUSA-N	450.413	3.202	0	1	JGAF	
COc1cc(F)c2ncc(F)c(CCN3CC[C@H](NCc4cc5c(cn4)OCS5)[C@@H](O)C3)c2c1	230566749	HDSSXCIKOBBRBP-SFTDATJTSA-N	488.560	3.126	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)c(OC)c1	299878079	IIQIOTOTSXMERN-DWLFOUALSA-N	471.941	3.234	0	1	JGAF	
CCOC(=O)c1cc(Br)c2[nH]c(CCNS(=O)(=O)c3ccc(Cl)nc3)nc2c1	586941815	BXHWHSFRTYUPLG-UHFFFAOYSA-N	487.763	3.072	0	1	JGAF	
CC(C)(C)OC(=O)Nc1nnc(Cc2nc3c(I)cnc(Cl)c3[nH]2)s1	587024370	XNZZQGWDTRNPQQ-UHFFFAOYSA-N	492.730	4.005	0	1	JGAF	
CCS(=O)(=O)c1ccc2nc([C@H](N)Cc3ccc(I)cc3)[nH]c2c1	587185493	KFAJABVSLMSIJW-CQSZACIVSA-N	455.321	3.204	0	1	JGAF	
COC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587440436	ZREGHUSNNPASRS-LROUJFHJSA-N	487.549	3.351	0	1	JGAF	
CC(=O)c1ccc2c(c1)[C@]1(C=C(C)N(C)C(C(=O)O)=C1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962623767	LTFAHLAJGUJPPD-MHECFPHRSA-N	456.495	3.149	0	1	JGAF	
CS(=O)(=O)[C@H](c1nc2ccccc2[nH]1)[C@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962923573	FNLFERAZDNSOOW-VABKMULXSA-N	493.541	3.487	0	1	JGAF	
CCOC(=O)C(=O)C[C@@]1(c2ccccc2Br)NC[C@H]2CC(=O)N(C)c3cccc1c32	963017532	BULIAGXCJIIWGT-FATZIPQQSA-N	471.351	3.268	0	1	JGAF	
CNS(=O)(=O)c1sc(N(CCN(C)C)C(=O)Cc2ccc(-c3ccccc3)cc2)nc1C	1772614381	VAURUZXRHVVODA-UHFFFAOYSA-N	472.636	3.164	0	1	JGAF	
CC1=CC=CC=CC[C@H](C)NC(=O)C=CC=C[C@H](C)[C@H](O)[C@H](O)[C@H](O)C[C@@H](O)C=CC=CC=C1	2356714739	INFZKNGDHJIHQW-SYVOBVHWSA-N	469.622	3.204	0	1	JGAF	
O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1	13118583	CIKHYOUWOUAOND-BXKMTCNYSA-N	465.506	3.111	0	3	JGAF	
O=C(NCc1ccncc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1cccc2ccccc12	95564633	IIMVUFSMRRMVPU-BJKOFHAPSA-N	456.546	3.147	0	3	JGAF	
CC[C@@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCc3cccs3)c2c1	8812052	XHQYPSNUJHOCDC-OAHLLOKOSA-N	459.593	3.473	0	1	JGAF	
Cc1ccc(C(N)=O)cc1Nc1nc(NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)nc(N2CCCNCC2)n1	13586058	QRIGWYBVQZFDTK-UFYCRDLUSA-N	478.645	3.306	0	1	JGAF	
COc1ccccc1NC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3ccccn3)CC2)C1	20463447	HATFZLSCJOVKRW-SFTDATJTSA-N	481.597	3.247	0	1	JGAF	biogenic
CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](CN1CCCC1)c1cccc(NS(N)(=O)=O)c1	28367493	ZJPMUKPFGLTOJI-HXUWFJFHSA-N	484.544	3.159	0	1	JGAF	
CN(Cc1cc2c(s1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn2C)C[C@@H](O)c1cnccn1	28822521	MWCVTXKYFQJPGY-OAQYLSRUSA-N	498.008	3.139	0	1	JGAF	
Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(c5ccccc5)CC4)cc3)cc2n(C)c1=O	29057822	RGRBCQJPMFJKHU-UHFFFAOYSA-N	472.545	3.017	0	1	JGAF	
COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4cc5c(F)cc(F)cc5[nH]4)CC3)c2n1	45167642	ARQWUQAVGLAQCL-QFIPXVFZSA-N	481.503	3.326	0	1	JGAF	
CCCOCCNC(=O)c1ccc(C)nc1C1CCN(C(=O)c2cc(NC(C)=O)ccc2O)CC1	45260884	QZZCWILCCNLFIZ-UHFFFAOYSA-N	482.581	3.230	0	1	JGAF	
CS(=O)(=O)Nc1cccc(-c2cccc(-n3cc(-c4ccc5c(c4)CCNC5=O)c(N)n3)c2)c1	45387609	HZUITUDYFLHNAZ-UHFFFAOYSA-N	473.558	3.446	0	1	JGAF	
COc1ccc(CCNc2ncc(C(=O)N3CCN(C(C)=O)CC3)c(-c3ccccc3)n2)cc1	82133468	GESVZHXLSWFRQZ-UHFFFAOYSA-N	459.550	3.111	0	1	JGAF	
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	83291833	HMXPOCDLAFAFNT-SVDGAHHSSA-N	499.714	3.397	0	1	JGAF	
CC(=O)O[C@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1C(=O)O)c1ccccc1	95557075	VIQABRGEUVDMSR-BJKOFHAPSA-N	474.513	3.147	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CC1)CC31CN(C(=O)Nc2cccc(F)c2)C1	95666584	MTHMQQOFPCJNDF-QFIPXVFZSA-N	492.551	3.397	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95701383	SRWCIXUXRZGSNR-KGVIQGDOSA-N	464.628	3.281	0	1	JGAF	
Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(S(=O)(=O)c5cccc(F)c5)C[C@@H]34)cc2)c1	95795463	CZBKXPNWISBRTA-BFLUCZKCSA-N	480.561	3.161	0	1	JGAF	
COc1cccc(CN2CC3(C2)CN(C(=O)C2CC2)[C@@H](CO)c2[nH]c4cc(OC)ccc4c23)c1	95796375	QZBQBHRMKOJOLZ-QHCPKHFHSA-N	461.562	3.224	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)NCC31CCN(C(=O)Nc2ccc3c(c2)OCO3)CC1	95864814	IUQIOIBSWYWGDC-IBGZPJMESA-N	464.522	3.108	0	1	JGAF	
CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95888963	VIMBYAUSLOBJBL-SAWYMBPVSA-N	487.503	3.076	0	1	JGAF	
NC(=O)c1cc(-c2ccc(CN3CCOCC3)s2)nc2c1[nH]c1cc(N3CCOCC3)ccc12	113203397	NLYRENYLPLXMMN-UHFFFAOYSA-N	477.590	3.212	0	1	JGAF	
CN(CCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](N1CCC1)CC2)S(=O)(=O)c1cnn(C)c1	143483286	WYFZRBZOSBRJCK-SVBPBHIXSA-N	494.661	3.466	0	1	JGAF	
Cc1ccc(C(=O)n2nc(C(C)(C)C)cc2N)cc1Nc1ncnc2cnc(N[C@H]3CCOC3)nc12	148257105	HVTHGLBAYCCUPT-INIZCTEOSA-N	487.568	3.437	0	1	JGAF	
O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(c2cccc(F)c2)CC1	148311689	LKFNJROMEGEQGE-UHFFFAOYSA-N	464.516	3.480	0	1	JGAF	
O=Cc1ccc(OCc2cn(-c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nn2)cc1	169340264	LLBKMDKLRVKMOH-UHFFFAOYSA-N	474.542	3.406	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1Cl	169353890	YIBHQTIQLGZXPQ-IPJJNNNSSA-N	468.937	3.429	0	1	JGAF	
CO[C@H]1/C=C/CC/C=C/C(=O)O[C@@H](/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC2CC(=O)NC(=O)C2)[C@@H](C)C1	238772446	XQRXLBIVVWVMSW-FTTRYYDFSA-N	489.609	3.191	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc(C[C@](O)(c3nc(C)cs3)C(F)(F)F)[nH]c2c1	587094416	RTJZLBNBWYIGBQ-KRWDZBQOSA-N	462.519	3.399	0	1	JGAF	
Cc1nc2[nH]c(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)nc2cc1Br	587120643	BYBLQLKBKDVQHJ-UHFFFAOYSA-N	455.238	3.453	0	1	JGAF	
COc1cccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c12	587139418	JVNNMTKJMUMAFZ-UHFFFAOYSA-N	470.320	3.161	0	1	JGAF	
Cc1csc(Cn2c(=O)c3c(nc4n(-c5ccccc5OC(F)(F)F)c(C)cn34)n(C)c2=O)n1	621431888	ZDRFCRDZUSKOKX-UHFFFAOYSA-N	490.467	3.159	0	1	JGAF	
COc1cc(O)c2c(=O)c(O)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc2c1	653811097	JJQNNHCOTDUBFD-OFVILXPXSA-N	494.452	3.467	0	1	JGAF	
COC(=O)C[C@]1(CNC(=O)OCc2ccccc2)c2c(ccc(OC)c2OC)C[C@@H](C)N1C	962642756	ZUFNINMTFFAMST-NSYGIPOTSA-N	456.539	3.265	0	1	JGAF	
CCCN1CCC2(CC1)NCc1cc(OC)c(OC)cc1[C@]21c2ccsc2CCN1C(N)=O	962693264	ACDNDSYDJTWUCP-RUZDIDTESA-N	470.639	3.294	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]12CCC(=O)N1CCc3cccc2c31	963146164	PYXIKECYGVVJKA-MWTRTKDXSA-N	455.536	3.316	0	1	JGAF	
Cc1cccc(N2N=C(C(=O)O)[C@@]3(CC2=O)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc23)c1	963205659	XGFWGQAAMSEEFG-IERDGZPVSA-N	495.841	3.339	0	1	JGAF	
C[C@]1(c2ccc(Br)c3ccccc23)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963224733	TVVRLKJTRFGXTO-YDHSSHFGSA-N	465.351	3.347	0	1	JGAF	
CCS(=O)(=O)C[C@@]1(C)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C	963927710	CLDRODMKZLUALQ-NRFANRHFSA-N	463.991	3.479	0	1	JGAF	
COc1cc(CN(C[C@H](C)O)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O	1772600428	BYLFTEJATWWSIC-OALUTQOASA-N	482.577	3.102	0	1	JGAF	
O=C(Nc1ccc2cc[nH]c2c1)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1	1857612419	FICQMXQHBBVQOO-KFDULEKRSA-N	499.567	3.498	0	1	JGAF	
COC1=C(C(=O)OCCN(C)C)[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2[C@@H](C)O1	2356462873	HTVYZQDNQXGFOF-GFACEEGYSA-N	469.582	3.093	0	1	JGAF	
COc1cc([C@@H]2CC(=O)Oc3c4c(cc(O)c32)O[C@H](c2cc(O)c(OC)c(O)c2)[C@H](O)C4)ccc1O	2356650493	HYDZYHSPOSOKQM-XMFXQIMHSA-N	496.468	3.004	0	1	JGAF	
CC1=C[C@H](CNC(=O)c2cccnc2)[C@H](C(C)C)C[C@@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1	2356845724	HSSRGPSDGIOIEV-SDHSZQHLSA-N	476.645	3.363	0	1	JGAF	
Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1ccc(Cl)cc1	61908120	BXIVIJQEFVKYBM-GOSISDBHSA-N	475.876	3.172	0	3	JGAF	
COC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCCCN1CCCC1=O)C2	199206399	GEALJVJWZTVLKY-DFHRPNOPSA-N	495.620	3.171	0	3	JGAF	
COc1cc(CCNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)cc(OC)c1	788559	FDKCBYDMLLZRJO-ZEQRLZLVSA-N	478.545	3.456	0	1	JGAF	
Cc1noc(C)c1S(=O)(=O)N1CCc2nc(COc3ccccc3)c3c(c2C1)CO[C@@H](C)C3	13817442	HGUXIMWHUQYGQO-HNNXBMFYSA-N	469.563	3.474	0	1	JGAF	
C[C@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCN3[C@H](C)CCC[C@H]3C)c2c1	20686727	SUOOPPYJGNJGPG-QRVBRYPASA-N	488.654	3.084	0	1	JGAF	
C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)COC(=O)c1c(Cl)cccc1Cl	27310374	YLYNXOOPPUZKIP-CYBMUJFWSA-N	467.305	3.150	0	1	JGAF	
CCC[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](N)Cc2ccccc2F)cc1)C(=O)O	28384555	KSESYFGWDDDPJY-NKKJXINNSA-N	499.583	3.025	0	1	JGAF	
C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)N[C@@H](C)c2ccccc2)c1	40406753	GMDYTHKRAOIPNR-GJZGRUSLSA-N	459.472	3.346	0	1	JGAF	
N[C@H]1[C@@H](N)[C@@H](OCc2ccccc2)O[C@H](COC(=O)Nc2ccccc2)[C@@H]1OCc1ccccc1	40640102	NTQJVHGLALEUBV-NRWDCXGPSA-N	477.561	3.417	0	1	JGAF	
CN(C)CCN(Cc1ccccc1)c1nnc(N(CCN(C)C)c2ccc(Cl)cc2)nn1	58608609	CBORGQNIUZIYLU-UHFFFAOYSA-N	455.010	3.188	0	1	JGAF	
Cc1cnc([C@@H]2C[C@H]3Cc4[nH]ncc4[C@@H](C2)N3S(=O)(=O)c2ccc(C(F)(F)F)nc2)o1	72122791	LEBFIEKFLKFSDA-BFQNTYOBSA-N	453.446	3.354	0	1	JGAF	
CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O	82237177	IELMOINBXVNVGJ-IBVKSMDESA-N	494.636	3.268	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccn1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95688333	HPGQIGUDQFUDBC-IXFSTUDKSA-N	482.581	3.077	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2cc(-c3ccccc3)ccc2S1(=O)=O	95701806	KPTGPYKHLDIUOI-IMWIBFENSA-N	458.624	3.464	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)C(=O)c1cccnc1	95702724	MZPCZFQZQMNBFI-XFAGBWLFSA-N	492.551	3.275	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)C(=O)C1CC1	95714606	UABROSGKGSUHKO-KHTKBERLSA-N	498.645	3.494	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@@H]1CN(C)C(=O)C1CC1	95730668	SBQRHQGOZJVRTE-HKARXFIJSA-N	490.597	3.130	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N2C)O1	95888341	SHGFIOKHKRZEHN-BGWNEDDSSA-N	479.577	3.165	0	1	JGAF	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NC3CCCC3)O[C@H]1CO2	95892198	MKXCVZPOTXSELT-CBQOVEMMSA-N	457.571	3.111	0	1	JGAF	
C[C@@H]1CN(c2scnc2-c2nc3cc(F)c(F)cc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21	143786983	ASRHTNDMFVCZMJ-CYBMUJFWSA-N	494.531	3.447	0	1	JGAF	
CN(C(=O)c1nccs1)[C@@H]1CCCN(c2nc(Cl)nc3cc(N4CCOCC4)ccc23)C1	146706900	JCKRICMQTRLACH-MRXNPFEDSA-N	473.002	3.317	0	1	JGAF	
CC(C)NC(=O)OC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(F)c2)C1	169262769	HHHXANRRCVTYIC-UHFFFAOYSA-N	486.525	3.134	0	1	JGAF	
O=C(NC1CNC1)[C@@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1	169706485	SUDYFWLPQRRIJO-SFHVURJKSA-N	485.422	3.199	0	1	JGAF	
Cc1ccc(-n2nc(C3CN(Cc4ccncc4)C3)cc2NC(=O)c2cnn3cccnc23)cc1	204758217	AWVXMFCXDZHWSR-UHFFFAOYSA-N	464.533	3.470	0	1	JGAF	
CNC(=O)CN(Cc1ccc(Cl)cc1)C(=O)[C@@]1(C)CCN1C(=O)Cc1cc(C)cc(C)c1	205413104	HDCSJRCBTWALPL-RUZDIDTESA-N	455.986	3.265	0	1	JGAF	
Cn1c(=O)c2c(-c3cccc(Cl)c3)n3c(c2n(C)c1=O)[C@H](c1ccc(Cl)o1)O[C@@H](CO)C3	209511406	YVEFDUOZCLRAJO-XCLFUZPHSA-N	476.316	3.086	0	1	JGAF	
CCOc1ncccc1-c1nc([C@@H]2CCN2C(=O)c2cc(OC)c(C)cc2-n2nccn2)no1	218143766	ACZVEIWPNAHIKZ-KRWDZBQOSA-N	461.482	3.015	0	1	JGAF	
Cn1ncc(NC(=O)c2csc(-c3cccc4c3cnn4C)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1	221428930	STJCSOJLVVLWDS-CLCXKQKWSA-N	469.546	3.200	0	1	JGAF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)nc5)C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO	253639280	WLKXGGQINZZHQK-IYDZXBTJSA-N	495.595	3.098	0	1	JGAF	
O=S(=O)(NCc1nc2ccc(OCc3ccccc3)cc2[nH]1)c1ccc2c(c1)OCCO2	586941246	HYGIQLIHZGHMOK-UHFFFAOYSA-N	451.504	3.392	0	1	JGAF	
CCS(=O)(=O)c1ccc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2c1	586950895	LOJIPBWLIDSJMW-UHFFFAOYSA-N	462.597	3.289	0	1	JGAF	
O=S(=O)(c1ccc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c2c1)N1CCOCC1	586999269	XLDJJKIJEMSAKS-DAFODLJHSA-N	492.351	3.245	0	1	JGAF	
CN1C=N[C@@H]2[C@H]1C(=O)N(CCCCc1cc3c4c(cccc4n1)C(=O)c1ccccc1-3)C(=O)N2C	587105489	AVUMZHJUIMJFBS-ZCYQVOJMSA-N	467.529	3.331	0	1	JGAF	
COc1ccc2c(c1OC)[C@](C)(C1=C(C)N(C)c3nnnn3[C@H]1C)N(C(=O)c1ccccc1N)CC2	963147653	RFMBNQQHPVGJEL-QMTYFTJSSA-N	489.580	3.171	0	1	JGAF	
Cn1ncc(Br)c1-c1coc(C(=O)N[C@@H]2CNC[C@@H]2c2ccc(F)c(F)c2)c1	1857550949	UUSGUNAIYOBCNR-MLGOLLRUSA-N	451.271	3.206	0	1	JGAF	
CNS(=O)(=O)c1cn(Cc2nc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2ccccc12	1857630839	KSRQEZZIOIBKJF-UHFFFAOYSA-N	495.026	3.036	0	1	JGAF	
COc1cc(OC)cc(C(=O)NCCc2ccc(CNc3ccc4[nH]c(=N)[nH]c(=N)c4c3)cc2)c1	1857754198	SWKMIEHYUOCXBW-UHFFFAOYSA-N	472.549	3.057	0	1	JGAF	
COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1OC	6530947	SCNJJPBLGDBKKW-UHFFFAOYSA-N	455.536	3.291	0	3	JGAF	
COc1cc([C@@H](Cc2ccccc2)n2cc(C(N)=O)c(=O)cc2Cc2ccccc2)oc(=O)c1	13373647	CPVCVIXCXKPURM-HSZRJFAPSA-N	456.498	3.332	0	1	JGAF	biogenic
CC(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3Cc2ccoc2)cc1	13554311	RCKDDGZFZCQKLC-UHFFFAOYSA-N	487.491	3.264	0	1	JGAF	
O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cccs2)c1	13803224	ZMNAHKMVEDGEFB-KNQAVFIVSA-N	498.649	3.461	0	1	JGAF	
CC(C)CNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	13833771	SEANAGCTCGCPQM-ZEQRLZLVSA-N	495.620	3.396	0	1	JGAF	
COCC[C@@H](C(N)=O)N(C)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC	34800031	KBHNVEWVXSQNJH-SFHVURJKSA-N	461.925	3.497	0	1	JGAF	
CC(C)OC(=O)N1CCC(Nc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1	88385427	YFCPLEXUWLGAKY-UHFFFAOYSA-N	477.562	3.135	0	1	JGAF	
Cc1ccc(CNC(=O)c2nc(C(C)(C)NC(=O)OCc3ccccc3)nc(O)c2O)cc1	95561808	HMMFLUCYHKXLMT-UHFFFAOYSA-N	450.495	3.288	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C	95691157	OBNHYLURRDQSSE-YZZKKUAISA-N	460.619	3.433	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(C(=O)C2CC2)C[C@@H]1C	95796327	GMSPGMPHRJPROC-BXTJHSDWSA-N	499.530	3.320	0	1	JGAF	
CCCNC(=O)N1CC2(CCN(C(=O)CC3CC3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	95865751	QTNAPGVLCYQOBA-JOCHJYFZSA-N	482.625	3.316	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@H](C)c3ccccc3)[C@H]2N1Cc1cccnc1	95879642	ZWWGCXVYTWAJSV-HQNNPWTISA-N	484.600	3.318	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1	95888674	KWUJGHWBESEPAX-VCOUNFBDSA-N	457.571	3.112	0	1	JGAF	
O=C1N(CCCCN2CCN(c3cncc(Cl)n3)CC2)C(=O)C23[C@@H]4CC[C@@H](C4)C12[C@@H]1CC[C@@H]3C1	100779106	XSSLUHCKBZCMSZ-IMOIYGHWSA-N	484.044	3.234	0	1	JGAF	
Cc1cc(Nc2cc(OCCN3CCOCC3)nc(NCc3cc(-c4ccccc4)no3)n2)[nH]n1	139757183	XAFWSQSLWRYUJS-UHFFFAOYSA-N	476.541	3.230	0	1	JGAF	
CC(C)(C)NC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C#N)cc1	141664075	BZUODKBLROJEEB-UHFFFAOYSA-N	460.498	3.371	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2CCS[C@H]2C(=O)NCc2cccc(F)c2F)c2ccccc21	148315655	MDUXOLANRPCVPB-IBGZPJMESA-N	459.478	3.070	0	1	JGAF	
O=S(=O)(c1cn[nH]c1)N(Cc1ccco1)C[C@@H](O)Cn1c2ccccc2c2ccccc21	148585644	CPJKFAYSAKSTRJ-QGZVFWFLSA-N	450.520	3.363	0	1	JGAF	
CCN1CCC[C@H](n2cc(S(=O)(=O)C3=C(Cl)N[C@@H]4SC=CN34)c3cccnc32)C1	169362565	HNXCSVZLBCMJNS-DJJJIMSYSA-N	452.005	3.239	0	1	JGAF	
CC[C@H]1C[C@@]2(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C[C@@H](N[C@@H]3CCOC[C@@H]3OC)C[C@@H]2O1	169706006	PWUWHWVTTQBHPZ-ORCZGPHOSA-N	497.558	3.095	0	1	JGAF	
CCN1C(=O)c2cc(OC)cc(OC)c2[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O	587763025	WUEGGYMPIRRZRK-RKFFSXRUSA-N	477.330	3.386	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3nc(O)c(S(C)(=O)=O)cc32)N1	587846488	DQVBPIQTGAUTMY-OVWNDWIMSA-N	455.349	3.206	0	1	JGAF	
CC[C@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(C(=O)OC)cc3s2)CC1	653799941	JWEFLINRHHNIGU-GOSISDBHSA-N	483.623	3.453	0	1	JGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3c(C(F)(F)F)ccc(Br)c3F)N2C(=O)[C@@H]2CCCN12	963209431	WVABIZYJTJYHCD-MKBNYLNASA-N	487.251	3.177	0	1	JGAF	
NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1cnc(CNC(=O)c2cc(-c3ccccc3)[nH]n2)s1	1857604821	TYPZYDUSOCLHJB-SFHVURJKSA-N	494.621	3.407	0	1	JGAF	
N=c1nc(N2CCC(N3Cc4cc(F)ccc4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)[nH][nH]1	1911586317	QOZFARNLHIXLOT-FQEVSTJZSA-N	456.953	3.484	0	1	JGAF	
COC1=N[C@@]23CN4CC[C@](C)(O)[C@@]14C[C@@H]2C(C)(C)[C@@]1(C3)C(=O)Nc2c1ccc1c2C(=O)CC(C)(C)O1	2356522953	APFAPJLFMNNAGZ-RNVMRHPJSA-N	493.604	3.063	0	1	JGAF	
COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)c3cnccn3)C[C@H]1C(=O)N2	4222224	TWAJBFDNQVCQAP-KKSFZXQISA-N	491.935	3.161	0	1	JGAF	biogenic
CC(=O)c1ccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)cc1	9610523	YTVYLZASWDNORK-DEOSSOPVSA-N	477.542	3.432	0	1	JGAF	
CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1C(C)C	13558427	UQXBOARFSRCGHY-UHFFFAOYSA-N	484.043	3.227	0	1	JGAF	
CN1C(=O)C[C@]2(C1=O)C(=O)N(Cc1nc3cc(C(F)(F)F)ccc3s1)C(=O)c1ccccc12	13601174	FXTSRBIQKRUXQQ-NRFANRHFSA-N	473.432	3.124	0	1	JGAF	
COc1ccccc1N1CCN(CCCNc2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1	13863385	NAYUKRZMBPSGCB-UHFFFAOYSA-N	475.593	3.283	0	1	JGAF	
CC(C)C[C@@H](N[C@@H](Cc1ccccc1)N[P@](=O)(O)CNC(=O)CCc1ccccc1)C(=O)O	28227954	HEJFJGLJQMIOHR-FGZHOGPDSA-N	475.526	3.126	0	1	JGAF	
Nc1ncnc2cc(CN3CCN(Cc4cc(-c5ccc(Cl)s5)on4)CC3=O)ccc12	33971725	KAXKCNBHMSHNJZ-UHFFFAOYSA-N	454.943	3.426	0	1	JGAF	
CCc1ccc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2[C@H]2c4c(cc(OC)cc4OC)CCN2C3=O)cc1	34637305	VFIYIAGXMXFOIY-DPLHUUCSSA-N	462.546	3.338	0	1	JGAF	
O=C(Cn1ccc(=O)[nH]c1=O)NCCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1	40918403	ZILMFSIJXJCYCA-UHFFFAOYSA-N	482.584	3.015	0	1	JGAF	
COc1cc2nc(N3CCC[C@H](CO)C3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC	82119714	OPCBDJXPPRNZEY-INIZCTEOSA-N	452.511	3.197	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCCCSC	82218590	BJXGRVIMLSCIAA-FGZHOGPDSA-N	456.608	3.293	0	1	JGAF	
COCCC[C@H]1Oc2cc(CCCO)c(OC)cc2[C@H](O)[C@@H]1[C@H]1COc2ccc(OC)cc2[C@H]1O	85592974	DDVUMQRREVTSTA-OIOFKVOASA-N	488.577	3.208	0	1	JGAF	biogenic,in-vitro
CC(=O)O[C@H]1OC(=O)C=C1[C@H](O)C[C@H]1[C@@](O)(CO)CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	86003210	QNZZHRCSGTYEAW-NREONGLHSA-N	478.626	3.492	0	1	JGAF	in-man
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1F)CC31CN(C(=O)C2CC2)C1	95666069	BBFKGMRRURRQFP-HSZRJFAPSA-N	463.553	3.365	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2ccccc2F)C[C@@H]1C	95690254	JPQILOCSRFKHEV-UAVUOLJFSA-N	485.556	3.431	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)Cc1cccnc1	95702333	CVLCILHBMUDDKV-ZYLNGJIFSA-N	460.578	3.496	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc1ccccc1)O2	95715812	XOQAGRGUPRAFCB-DJHUDNPDSA-N	451.567	3.036	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)NC1CCCC1)CC31CCN(C(C)=O)CC1	95865074	BMHDOODGEFXNGJ-JOCHJYFZSA-N	468.598	3.068	0	1	JGAF	
O=C(NC1CCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]1N2CCc1ccccc1	95879741	SOZCKROKGCHQMO-OIIADRAWSA-N	498.627	3.175	0	1	JGAF	
Cc1ccccc1S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2cccc(C(=O)N(C)C)c2)cc1	100108568	ZRGYSENWLYOUNG-OCYIUTNCSA-N	475.614	3.492	0	1	JGAF	
O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2scnc12	114599221	SCCJGBCCPYUPOB-UHFFFAOYSA-N	473.649	3.397	0	1	JGAF	
COc1cc(C(C)C)c(Oc2cnc(NC(=O)[C@@H]3CCCN3)nc2N)cc1I	150254790	QGGSHPSNHIODDT-ZDUSSCGKSA-N	497.337	3.278	0	1	JGAF	
COc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC(NC(=O)OC(C)(C)C)C5)c34)cnn2C)cc1	169706084	GOCMPYZGHHOJBN-UHFFFAOYSA-N	490.568	3.153	0	1	JGAF	
CC(C)Oc1ccc(Nc2cc(=O)n(CC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F	204097781	ADPDYZYWVZWHLV-UHFFFAOYSA-N	461.877	3.466	0	1	JGAF	
CC(C)C[C@@H]1C(=O)N([C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)C(=O)[C@H]1c1ccc(O)cc1	473198597	QVECQGYCNHIOSP-ZJZGAYNASA-N	492.572	3.194	0	1	JGAF	
CCOc1ccc(Cc2cc([C@H]3O[C@@H](SC)[C@H](O)[C@@H](O)[C@@H]3O)c3c(c2Cl)C[C@H](C)O3)cc1	1772570016	FKTCSAWCIGEWMN-HEBBJHSFSA-N	481.010	3.496	0	1	JGAF	
COc1ccc(Cc2nc(=O)c3c(C)nc([C@@H](CC[C@@H](O)c4ccccc4)[C@H](C)O)n3[nH]2)cc1OC	1772571922	JXGMRVXIFFTDMM-DZFGPLHGSA-N	492.576	3.312	0	1	JGAF	
NC(=O)c1cc(Cl)c2c(Cl)c(I)n(CCC3CCNCC3)c2n1	1772588644	IMBMKCJXFZCZIB-UHFFFAOYSA-N	467.138	3.436	0	1	JGAF	
Cc1nc2c(OCc3ccccc3F)cccn2c1C(=O)N[C@@](C)(CO)c1cccc(CO)c1	1772641352	UZJRPKRHIQANTN-SANMLTNESA-N	463.509	3.491	0	1	JGAF	
CS(=O)(=O)C1(c2cc(-c3c[nH]c(=N)cc3C(F)(F)F)nc(N3CCOCC3)n2)CCCCC1	1857640633	PEAIAQIDLBELBZ-UHFFFAOYSA-N	485.532	3.011	0	1	JGAF	
Cc1nc(Nc2c[nH]nc2C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c2ccsc2n1	1857643881	ALEZCRRQACAHPG-UHFFFAOYSA-N	462.583	3.466	0	1	JGAF	
CC1=C[C@H](CN2CCN(c3ncccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1	2356301132	VXELBHFPCOZLCL-BDTNDASRSA-N	476.629	3.479	0	1	JGAF	
CC=C(C)C(=O)OC[C@]12[C@@H](CCC[C@]1(O)COC(C)=O)[C@@](C)(CCC1=CC(=O)OC1)[C@@H](C)C[C@H]2O	2356345764	AMVXZRRATHTNNC-GHNCLXQFSA-N	492.609	3.247	0	1	JGAF	
CCC(C=CC(N)=O)=CCC[C@](C)(O)C[C@H](C)[C@@H]1C[C@H](O)[C@H](C)[C@]2(C[C@H](O)[C@H](C)[C@H](C)O2)O1	2356787795	BRDKYDDCHQOQKS-ZMTJQIGYSA-N	467.647	3.210	0	1	JGAF	
C=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)/c1=C/c1ccc(-c2ccc(Cl)c(C(=O)OCC)c2)o1	2811048	MMJGPQLHORYKFQ-CPNJWEJPSA-N	478.888	3.193	0	1	JGAF	
COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@@]34O[C@@](OC)(CC[C@]3(C)[C@@H]1C2)OC4(C)C	13374462	ZVFMDVFPBVFGPG-VVLYUVRNSA-N	474.550	3.413	0	1	JGAF	in-man
COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(C)oc(=O)c1C(=O)c1ccccc1)C2=O	13744333	RXGAHUWYEYOCOO-UHFFFAOYSA-N	497.525	3.492	0	1	JGAF	
O[C@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(Cl)ncnc21	26577559	DLDRPGOUVROVGQ-OAQYLSRUSA-N	462.985	3.248	0	1	JGAF	
CC[C@H]1C[C@H](N2CCC(CN3CCC(Oc4ccc(CO)c(Cl)c4)CC3)CC2)C(=O)O1	29133676	MULKRRNHLGUFNH-CVDCTZTESA-N	451.007	3.482	0	1	JGAF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)C(N)=O)[nH]c3ccc(Cl)c(F)c23)c1	40892515	HEBSTGMBBFDTPY-LLVKDONJSA-N	451.907	3.014	0	1	JGAF	
CN1CCC[C@H]1COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82081002	IRYPHGPJOMORGG-VQTJNVASSA-N	477.517	3.049	0	1	JGAF	
CN1CCN(C(=O)c2cc(Nc3ncc4cc(-c5cncn5C)n(C5CCCC5)c4n3)cn2C)CC1	84669765	SYZBPKURKLVKGY-UHFFFAOYSA-N	487.612	3.417	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C	95679424	QPDWGISQAKGQPR-RRQZXNHTSA-N	480.609	3.436	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(Cc2cncnc2)C[C@H]1C	95686957	IRNPCFDVIGIBFB-IMWIBFENSA-N	498.628	3.013	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)Cc1ccccn1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95687974	ZHTWHZLVOPBLSL-JXQFQVJHSA-N	496.608	3.005	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccn2)Oc2ncc(C3=CCCC3)cc2C1=O	95699702	LGBKPTDNIBKABS-YDIMBITNSA-N	450.583	3.396	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccn1	95700536	BTBMSUPGGQQWRJ-HOOSLVGPSA-N	492.551	3.275	0	1	JGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC1CCOCC1)O2	95735374	BVGZNQUUZDWJPB-BVFVYWQFSA-N	497.636	3.336	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O	95822210	XOJYTORVKQZDSJ-BVFVYWQFSA-N	479.621	3.316	0	1	JGAF	
CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95891770	IWVJBRANISMXQG-MFMILTCTSA-N	488.491	3.126	0	1	JGAF	
CS(=O)(=O)c1ccc(-c2cccn3nc(Cc4ccc(OCCN5CCOCC5)cc4)nc23)cc1	96169552	VCDCCXZFGMAQSU-UHFFFAOYSA-N	492.601	3.102	0	1	JGAF	
COc1cc(C(F)(F)F)ccc1-c1ncnc2c1CCN(S(=O)(=O)Nc1nccs1)C2	146943714	SSHUJNUARSWDGM-UHFFFAOYSA-N	471.486	3.343	0	1	JGAF	
COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCN(C(=O)C(C)(C)C)CC2)C[C@H]1OC	168599959	FNMBJONFSYMEGN-RBBKRZOGSA-N	495.064	3.035	0	1	JGAF	
NC(=O)c1ccc(-n2nc(C(F)(F)F)c3c(-n4cnc(-c5cccnc5)c4)ccnc32)cc1N	169703579	APXDQGPYSMXZQC-UHFFFAOYSA-N	464.411	3.368	0	1	JGAF	
COCCn1c(=O)nc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O	200529599	LFPJLMIAJIYGIU-UHFFFAOYSA-N	462.909	3.423	0	1	JGAF	
CN[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(CN)cc1	206323668	RQFBFAXVOLVFAX-RPBOFIJWSA-N	450.627	3.047	0	1	JGAF	
CCn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2N)c1N1CC[C@H](N)[C@H](F)CC1	209925410	CSEBLHHJGQRNEA-CABCVRRESA-N	461.542	3.266	0	1	JGAF	
COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1	219780593	APEBZRPPOOOJJN-HNNXBMFYSA-N	458.272	3.191	0	1	JGAF	
O=Cc1cnn2ccc(-n3cc(CCN4CCN(c5cccc(Cl)c5Cl)CC4)nn3)cc12	473112406	CUAINFDJRFUIDT-UHFFFAOYSA-N	470.364	3.399	0	1	JGAF	
O=S(=O)(NCCc1nc2ccc(CO)cc2[nH]1)c1cc(Br)ccc1Br	586942066	AQQYYQIRLFINQM-UHFFFAOYSA-N	489.189	3.101	0	1	JGAF	
CCOC(=O)[C@H]1CC(=O)[C@@H](C(=O)OCC)c2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O	586990515	YJRRYIBWWKHXCS-LHSJRXKWSA-N	459.454	3.418	0	1	JGAF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc6c(cc5[nH]4)NC(=O)CC6)nc3n2)cn1	587131049	UFTKBBRBHGYVGO-UHFFFAOYSA-N	477.479	3.492	0	1	JGAF	
Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccnc(O)c3[nH]2)cc1	587953700	PKHVAEQTHXQSFJ-PMACEKPBSA-N	475.457	3.489	0	1	JGAF	
CC(C)N1[C@H]2CCC[C@H]1CC1(C2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963667919	PEBXHUJBNOTUKD-JPMIEVGJSA-N	491.632	3.421	0	1	JGAF	
Cn1cc(-c2ccc3nc(NC(=O)c4ccnc(N5CCOCC5)c4)cn3n2)c(-c2ccc(F)cc2)n1	1772631060	IPPIDLKOUKSEFV-UHFFFAOYSA-N	498.522	3.420	0	1	JGAF	
CC(=O)N1CCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2[C@@H](C)O)C(=O)C1(C)C	1772656602	LNYXAHOQVJSZRC-GFCCVEGCSA-N	490.486	3.024	0	1	JGAF	
COc1cc([C@H](O)[C@@H](COC(C)=O)Oc2ccc(C=CCOC(C)=O)cc2OC)ccc1O	2356566865	XXKBESZHSXGRQS-RPWUZVMVSA-N	460.479	3.030	0	1	JGAF	
CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	13657384	IYOIJJWKFIBBFC-IRXDYDNUSA-N	494.633	3.382	0	3	JGAF	
CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2[nH]cnc2C(=O)NCc2ccccc2)cc1	36388117	RQKJFGACVYKLFH-UHFFFAOYSA-N	463.538	3.294	0	3	JGAF	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN2CCCC2)c(OC)c1OC	4048923	DYCAGABZVJABJR-GGAORHGYSA-N	467.566	3.406	0	1	JGAF	
COC(=O)c1ccc([C@@H](NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCCO)cc1	8021007	DKQJTEWWOPBFPK-NEJWXKIQSA-N	454.523	3.132	0	1	JGAF	
CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)C3)cc2C[C@@H]1C	9428827	MWPIJFMACZFPTL-SJWLEXSCSA-N	475.655	3.326	0	1	JGAF	
CC(C)OCCCNC(=O)[C@H](C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12	15970275	CJPOILWVIULFMZ-FIMBPPNMSA-N	488.588	3.074	0	1	JGAF	biogenic
Cc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1F	20323358	DHJLFAYMYVGUPM-UHFFFAOYSA-N	461.515	3.101	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5cccc(OC)c5)on4)c3)nc2n(CCC)c1=O	28563256	BKOBBKIEQUOBRF-UHFFFAOYSA-N	489.536	3.282	0	1	JGAF	
CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc(OC)c1c2C(F)(F)F	53297410	YKTNHIRMCRVSQS-QFIPXVFZSA-N	460.408	3.497	0	1	JGAF	
CC(=O)N1CCN(c2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccccc3F)n2)CC1	82152370	DIZITZQFKIULFY-UHFFFAOYSA-N	465.504	3.063	0	1	JGAF	
Cc1ccc2oc(=O)n(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]45)nn3)c2c1	87613113	LIWDYWLHGFRYPL-YUXAGFNASA-N	484.626	3.243	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3C)cc2OC[C@@H](C)N(C)C[C@@H]1C	95692429	VMCYUUKPCWGJCJ-YYDVJCTNSA-N	489.638	3.232	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1	95716808	QEFIWTATKKSUON-LLJLJFOGSA-N	492.551	3.275	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95717022	NKLSEYRUEMFGSG-PWHSHALESA-N	474.623	3.299	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95725962	IKRCBGVJLYAPGL-FXSWEOMTSA-N	490.597	3.400	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)C2CC2)C[C@H]1C	95796356	KLQOHWFIBXHHTM-SIFCLUCFSA-N	499.530	3.320	0	1	JGAF	
Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5cn(C)cn5)C[C@@H]34)cc2)c1	95873775	QKDZBPPOMHIQFZ-GSLIJJQTSA-N	480.634	3.009	0	1	JGAF	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]2N1CCC(F)(F)F	95881342	DBUMCNQWTFOFLQ-SQJFFJOMSA-N	462.468	3.108	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCc3ccccc3)O[C@H]1CO2	95888284	QIJXMYWWFUKJJH-SFLYRZDNSA-N	479.577	3.165	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2)C1CCC1	95899590	LZDDXNBPWKIZEF-NTYBTQPHSA-N	476.573	3.395	0	1	JGAF	
CC1(C)CN(C(=O)[C@H]2CCC[C@H]2NC(=O)[C@H]2CC[C@@H](O)C2)CC[C@]1(O)c1ccc(Cl)cc1	96173239	SVRPPFJTAYBKIT-MDJDRZDXSA-N	463.018	3.232	0	1	JGAF	
C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	118924774	PPPJDFCEPHGXCD-JBTSJRETSA-N	452.676	3.496	0	1	JGAF	
C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)n1)C(N)=O	142421638	PBGFEXXPIPCABZ-NSHDSACASA-N	470.411	3.211	0	1	JGAF	
CN[C@@H]1CCc2ccc(CCNS(=O)(=O)c3cn(C)cn3)cc2[C@H]1Cc1cccc(Cl)c1	143239313	BWMPTIVUSBYGFQ-DHIUTWEWSA-N	473.042	3.455	0	1	JGAF	
CN1CCN(c2ccc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2)C(=O)C1	143327130	VXTQPCJFKWUKPN-UHFFFAOYSA-N	496.959	3.090	0	1	JGAF	
CC(C)(C)OC(=O)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)s1	205023686	IDAJFUVFDSPHSQ-ZSOIEALJSA-N	466.523	3.168	0	1	JGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](C)CO	299879675	LBKRTGKBKKVARF-SXJDJNQUSA-N	480.605	3.214	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@@H](C)O	299880607	MONQKVMSVDBRSC-CTUHWIOQSA-N	482.621	3.219	0	1	JGAF	
CCOC(=O)[C@H]1[C@H](C(=O)c2cc(OC)c(OC)c(OC)c2)[C@@]12C(=O)Nc1ccc(Cl)cc12	473147504	FPUCMKDNVRNXKD-PMAPCBKXSA-N	459.882	3.248	0	1	JGAF	
COc1ccc(-c2nnc(-c3ccc4nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c4c3)o2)cc1	587202787	GTFKTDHTPZATBW-LJQANCHMSA-N	462.510	3.367	0	1	JGAF	
CCCN1C(=O)N[C@@]2(O)[C@@]1(O)c1ccccc1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587341811	XTJPSDFXKPREJT-IKPAXAHWSA-N	490.487	3.068	0	1	JGAF	
O=C(O)c1cn(C2CC2)c2cc(N3CCN(CNc4nc5ccccc5[nH]4)CC3)c(F)cc2c1=O	653701742	ZAMNBAHLTAWZIE-UHFFFAOYSA-N	476.512	3.242	0	1	JGAF	
Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@H]3C2)nnc1N1CCOCC1	653719491	CLYZVNJXJPXTED-PXNSSMCTSA-N	496.603	3.363	0	1	JGAF	
O=C(O)C1=CN([C@@H]2C[C@@H]2F)c2c(cc(F)c(F)c2Cl)[C@]12N[C@H](C(=O)O)Cc1cccc(F)c12	962917410	GQTKKHWKPWJOKW-VHAXZPJVSA-N	482.817	3.499	0	1	JGAF	
CCNC(=O)COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1	962923080	USYTZSWBHCPGAL-ZCYQVOJMSA-N	462.502	3.388	0	1	JGAF	
CC(C)(C)OC(=O)N1CC[C@@]2(CC1=O)c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C	963146387	NCHAGWPEHFOKPR-LRTDBIEQSA-N	467.544	3.142	0	1	JGAF	
CCCc1ccc([C@@]2(c3ccccc3OC(C)=O)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963225109	TYRRGQDIYWVKEZ-NDIVSWGXSA-N	498.583	3.337	0	1	JGAF	
O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3scc(Br)c3c2=O)CC1	1857650262	CGWHIFGEJWIEAC-UHFFFAOYSA-N	476.396	3.207	0	1	JGAF	
CS(=O)(=O)Nc1ccccc1N=c1[nH]c(Nc2ccc(N3CCCC3)nc2)ncc1Cl	1857763964	LPLGABAZWHCCTC-UHFFFAOYSA-N	459.963	3.406	0	1	JGAF	
CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3cc(Cl)ccc3OC)ccc21	8595364	QURUAMLCJHYXCA-UHFFFAOYSA-N	450.944	3.450	0	1	JGAF	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)Nc2ccc(CC(C)(C)NC[C@H](O)c3cccnc3)cc2)C1	26959222	ZCBBBXOCLCSXPH-YYDVJCTNSA-N	460.644	3.361	0	1	JGAF	
O=C(NCCCC[C@H](CO)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)OCc1ccccc1	28014789	HDJJAVORQHSDPR-DNQXCXABSA-N	497.592	3.361	0	1	JGAF	
CCCCc1ccc(C(=O)NCC(=O)O)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1	28254402	FXXYBMSBOZFDKV-UHFFFAOYSA-N	462.502	3.419	0	1	JGAF	
Cc1cc(COc2ccc(S(=O)(=O)N[C@H]3[C@@H](C(=O)NO)[C@@H]4C=C[C@H]3C4)cc2)c2ccccc2n1	36479957	SZTBLRIKKGMVNJ-GCRLEYHISA-N	479.558	3.097	0	1	JGAF	
COc1ccc(-c2oc3cc(OC)c(OC)c(OC(C)=O)c3c(=O)c2OC)cc1OC(C)=O	40874121	QPRSKSMMRGABTA-UHFFFAOYSA-N	458.419	3.345	0	1	JGAF	biogenic,in-vitro
COc1ccc2cc3[n+](cc2c1OCCOn1nnc2ccccc21)CCc1cc2c(cc1-3)OCO2	45373441	XBCYGEINQZRORJ-UHFFFAOYSA-N	483.504	3.340	0	1	JGAF	
CNC(=O)c1cnc(N2CCN(C3CCN(CC(=O)c4ccc(F)cc4)CC3)[C@@H](C)C2)c(Cl)c1	66098109	IUGWBZWQMMIWLW-KRWDZBQOSA-N	488.007	3.092	0	1	JGAF	
CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H]2C(=O)NCCCN2CCCC2)cs1	82073238	IHNCMIVKAMPAMY-HXUWFJFHSA-N	456.612	3.416	0	1	JGAF	
CCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NC)CC(C)(C)O2	82174067	WMPDBDPTBRJIRT-HXUWFJFHSA-N	458.603	3.473	0	1	JGAF	
N[C@@H](CC(=O)NC1(c2cccc(-c3cncs3)c2)CCS(=O)(=O)CC1)Cc1ccccc1F	95561351	SDVCLTQXYGIVBM-HXUWFJFHSA-N	487.622	3.429	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C	95679430	ZMVFIDDWBBZNAJ-JKSBSHDWSA-N	486.638	3.498	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)c2ccncc2)C[C@@H]1C	95687348	MJKCBSZHQQBSAS-XFAGBWLFSA-N	494.592	3.077	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C	95692252	WQZORWGHLUMPIH-MHPIHPPYSA-N	487.641	3.268	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ncc(Br)cc2C1=O	95702490	YBWXWYWEAHQIFE-GQIGUUNPSA-N	462.388	3.196	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccn2)Oc2ncc(-c3ccccc3F)cc2C1=O	95708710	JXFMYOLOVGSNBD-NXMSCROESA-N	492.551	3.275	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95714030	IKVULUNCDIOLOS-PAHKWMDISA-N	486.634	3.189	0	1	JGAF	
O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2cccc(OCCO)c2)CC1	95784145	BGKSYGVVDDJEGY-UHFFFAOYSA-N	478.920	3.236	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1cc(F)ccc1F)CC31CN(C(C)=O)C1	95868704	NVXYJNJWXLGJSK-QFIPXVFZSA-N	455.505	3.114	0	1	JGAF	
C[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cc(F)ccc2F)O1)c1ccccc1	95887118	DQNXWMIBEYQZGI-KPJFKLOUSA-N	474.548	3.342	0	1	JGAF	
CO[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO	95899037	BNYRIOADMGPGIR-SFYKDHMMSA-N	469.047	3.495	0	1	JGAF	
COc1ccc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)ccc2OC)c(OC)n1	96922846	AMXBWRBOUBSUAT-UHFFFAOYSA-N	493.564	3.125	0	1	JGAF	
CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2C(=O)C2(Cc4cc6ccccc6cc4C2)C[C@@]3(O)[C@@H]1C5	100793075	SCBRAASOETWQCS-MONFHXSQSA-N	453.538	3.294	0	1	JGAF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccc(O)cn3)CC2)C1	101441524	ZXLRVOHADIRDTA-GLRZTSSQSA-N	476.499	3.063	0	1	JGAF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)CC[C@]34C)[C@@H]1CC[C@@H](n1cnc3c(NCCO)ncnc31)O2	103261078	VIRKMINOFYKRNZ-LEYUEGNTSA-N	468.602	3.019	0	1	JGAF	
CC(=O)N(C)C[C@@H](O)COc1cc(-c2cnn(C)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2	144868738	FKTNXEZGCIYYBS-WAIKUNEKSA-N	475.467	3.084	0	1	JGAF	
O=C(O)[C@@H](O)CC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(O)c1)C2)Cc1cccc(F)c1	166079197	AZCTTZMDTGYDBD-OHCHIEETSA-N	470.541	3.106	0	1	JGAF	
C[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CCCC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1	167889705	OHJOECHNAXNVKF-KRWDZBQOSA-N	499.637	3.467	0	1	JGAF	
O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(O)(Cc2ccccc2)C1	169213420	LBPCXFWYJJZAOO-UHFFFAOYSA-N	473.554	3.465	0	1	JGAF	
O=C(CCc1ccccc1)N[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	169692976	SODRQESUEWMWQE-XIQNWXPDSA-N	474.601	3.074	0	1	JGAF	
CC(C)Oc1ccc(Nc2nc(=O)n(CCN(C)C)c(=O)n2Cc2ccc(Cl)cc2)cc1F	200507225	UCAYJQSCZMASBW-UHFFFAOYSA-N	475.952	3.338	0	1	JGAF	
CCOc1ccc(Nc2nc(=O)n(C[C@@H](C)C(=O)OC)c(=O)n2Cc2ccc(Cl)cc2)cc1	200529712	LLXZMQNNOVIISR-OAHLLOKOSA-N	472.929	3.058	0	1	JGAF	
CC(C)Oc1ccc(Nc2ncc(C(=O)NCCO)c(=O)n2Cc2ccc(Cl)cc2)cc1F	204091328	VRLLUQAVUUASDA-UHFFFAOYSA-N	474.920	3.337	0	1	JGAF	
CC1=CCC[C@]2(C)CC[C@@H](C(C)(C)O[C@@H]3O[C@H](COC(=O)CC(C)C)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12	238753665	HFJKFNGFKCNMEQ-ZTEOBVGFSA-N	468.631	3.341	0	1	JGAF	
CCn1ccc([C@@]2(CC(=O)C(=O)OC)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1	587343442	SVEZJQSBXWKFKI-XUZZJYLKSA-N	452.438	3.134	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)NCC23CN(C(=O)OC(C)(C)C)C3)N1	587774040	LQMVSRHIONVRGN-GTJPDFRWSA-N	468.367	3.075	0	1	JGAF	
CCOC(=O)C(=O)C[C@]1(c2cccs2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21	962657325	BLOXXUBZCGIWGS-BJKOFHAPSA-N	452.532	3.161	0	1	JGAF	
Cc1cc2c(cc1O)[C@@H](c1ccc(O[C@H](C)C(=O)O)c(Br)c1)N[C@H](C(=O)O)C2	963529802	YNOSWOHTPBTSMV-XODWSEBVSA-N	450.285	3.003	0	1	JGAF	
CNC(=O)c1cccc(Nc2ncnc(N3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)n2)c1	1772581651	APRGIKUNMHHQKM-UHFFFAOYSA-N	487.486	3.196	0	1	JGAF	
CCCCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1	1857596367	RDAAVBTZQBBNCA-UAPYVXQJSA-N	466.648	3.025	0	1	JGAF	
CCOc1cccc2c1nc([C@H](CCCNC(=N)CF)NC(=O)c1cccc3c1C(=O)NC3)n2C	1857640116	AKTTZWGLDIDSGC-KRWDZBQOSA-N	480.544	3.003	0	1	JGAF	
CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)(C)C)C(C)(C)C	1857771359	VAEIJFFPKZPXQK-AYZHRIAMSA-N	488.625	3.379	0	1	JGAF	
CCn1cnc2c(NCc3nc4ccc(F)c(F)c4[nH]3)nc(N3CCCC[C@H]3CCO)nc21	1911585989	HVFVQLFPRQYJTR-ZDUSSCGKSA-N	456.501	3.354	0	1	JGAF	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@]3(O)[C@@H]4C[C@@H]5OC(=O)CC=CC5=C(C)[C@H]4CC[C@]32C)C1	2356773789	IPKOELXELPUFEK-LTEGHVDLSA-N	486.605	3.270	0	1	JGAF	
Cc1ccc2c(c1)N(CC(=O)N(Cc1ccc3c(c1)OCO3)C[C@@H]1CCCO1)C(=O)[C@@H](C)O2	1362262	YJPHIGLAALIBEN-MJGOQNOKSA-N	452.507	3.045	0	3	JGAF	
Cc1cc(C)cc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)c1	4128062	OBZZZXOQQQORGK-PUJHRNRVSA-N	463.578	3.004	0	1	JGAF	
CCc1ccc(NS(=O)(=O)c2ccc(F)cc2CCCN(CC)CC)c(C(=O)O)c1OCCN	14965111	JEAAJQWFRRNNSA-UHFFFAOYSA-N	495.617	3.499	0	1	JGAF	
CCOc1cc(OC)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O	26021689	LQZZDTNFUXBHTE-UHFFFAOYSA-N	460.291	3.360	0	1	JGAF	
CO[C@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@@H]12	27082998	SVVZMZMNMLEYDO-GMAHTHKFSA-N	453.516	3.067	0	1	JGAF	
CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)[nH]c2NS(=O)(=O)c2ccc(F)cc2)cc1	27084033	URNQZFWEDQHRBA-UHFFFAOYSA-N	463.434	3.439	0	1	JGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C1\NC(=O)N=C1O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	28366475	SOGKFTDYCYNVJJ-NJSYZYCJSA-N	499.656	3.130	0	1	JGAF	
COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5oc(=O)n(C)c5cc4F)CC3)c2c1	38472674	WFPGYFRYIRNCNS-DEOSSOPVSA-N	480.540	3.115	0	1	JGAF	
CN(CCc1ccccn1)C(=O)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1	40504161	ACLGJXHYUACAGM-UHFFFAOYSA-N	472.998	3.051	0	1	JGAF	
OC[C@@]1(CCc2ccccc2)C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H](O5)[C@@H]1O	40632544	AJXMTKLZLXSIHZ-KALLWYTDSA-N	461.602	3.424	0	1	JGAF	
CCOC(=O)N1CCN(c2nc(NCCCOC(C)C)c3cc(OC)c(OC)cc3n2)CC1	82129669	BXGXCTBEWOVCJG-UHFFFAOYSA-N	461.563	3.153	0	1	JGAF	
CCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2	82182301	DQPMKFHRIJDNMT-VWNXMTODSA-N	485.625	3.449	0	1	JGAF	
C[C@@H]1CN(C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN)C(=O)O)CC[C@@]1(C)c1cccc(O)c1	89465126	NJMRZSKWGQAAIB-SFYYCDKHSA-N	481.637	3.159	0	1	JGAF	
O=C(NCCNC[C@H](O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(F)cc1	95601485	PHEFVSXFFQPQDV-NRFANRHFSA-N	475.561	3.315	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)Cc1ccccn1	95702541	STKDUOMSTIPICD-RLSLOFABSA-N	488.588	3.065	0	1	JGAF	
COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CCn2cc(-c3ccccc3)nn2)O[C@H]1CO	95905091	NDVPIYMUFIVVFZ-NOXFTYBFSA-N	451.527	3.074	0	1	JGAF	
CS(=O)(=O)CCCc1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1	96175455	YQVAQQZWIKAGGV-UHFFFAOYSA-N	491.577	3.013	0	1	JGAF	
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)OC2	96937311	SPTFSNWAKOEDBG-ULXKQSRTSA-N	467.518	3.461	0	1	JGAF	
N#CC1(NC(=O)[C@@H]2C[C@@H](Sc3ccccn3)CN2C(=O)C2(c3ncc(Cl)cc3F)CC2)CC1	211080656	KNFCJCZEGMPEDX-WBVHZDCISA-N	485.972	3.235	0	1	JGAF	
CCN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C[S@]1(=O)=NC	218059810	ZQNYLKIEWDZUKV-ADSBAMQRSA-N	452.943	3.005	0	1	JGAF	
Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)NC5CCNCC5)cc4c3)n2)c1	222679400	PPIKRRVBHCOESH-UHFFFAOYSA-N	450.934	3.237	0	1	JGAF	
O=C(NC1CCN([C@H]2Cc3ccc(NS(=O)(=O)c4cc(F)cc(F)c4)cc3C2)CC1)C1CC1	230567519	PMHAOOVKDXGPPL-QFIPXVFZSA-N	475.561	3.223	0	1	JGAF	
CNC(=O)CN1c2ccccc2N(C2CCN([C@@H]3CC[C@H]4CCCC[C@H]4C3)CC2)S1(=O)=O	253810652	VZLSLBVSXDAJEI-SVFBPWRDSA-N	460.644	3.127	0	1	JGAF	
COC1CN(c2ccc(C(=O)NC(C)(C)Cc3nnc(C4CCC4)o3)nc2OCC2CC2)C1	473167129	GRCORIOKXQIMGS-UHFFFAOYSA-N	455.559	3.107	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)[nH]c2c1	586955663	RNSVXOXOCBGOSW-UHFFFAOYSA-N	483.015	3.356	0	1	JGAF	
COc1cccc(-n2c(N)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(O)nc2=O)c1	587760975	RMSDNHOMEPKUGZ-MGNBDDOMSA-N	475.318	3.054	0	1	JGAF	
COc1ccc(C[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1S(N)(=O)=O	587841116	PPLOSIANMRTUOQ-WLRWDXFRSA-N	457.365	3.236	0	1	JGAF	
Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cnncc3[nH]2)cc1	587953175	GWUVRJVUKUMTDA-PMACEKPBSA-N	460.446	3.178	0	1	JGAF	
CCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1	1772573120	SKUHDUHJJACTNK-UHFFFAOYSA-N	486.502	3.495	0	1	JGAF	
CC[C@@H](C)[C@@H](NC(=O)/C(=C/c1ccccc1)CN1CCN(c2ccc(O)cc2)CC1)C(=O)O	1772581179	MWNBCMMOEYBITB-VEWLEHBISA-N	451.567	3.213	0	1	JGAF	
CCCN1C(=O)/C(=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)NC1=S	1857614382	IWASXWYTZKLJRT-SNINMWPCSA-N	496.564	3.422	0	1	JGAF	
COC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1CCN1CCCC1	9474839	FPCZRPHKFDQQGD-UHFFFAOYSA-N	472.592	3.071	0	1	JGAF	
CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)N3CCc4sccc4C3)c2n1C	11786509	NWAOIXDPFVJZFI-UHFFFAOYSA-N	475.640	3.250	0	1	JGAF	
COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(c2ccccc2)C(C)C)C(=O)O)cc1	13704622	HWPBTGQAYMMWRL-FQEVSTJZSA-N	464.522	3.076	0	1	JGAF	
COc1cc(C)cc2oc(=O)c(CC(=O)N[C@H](CSCc3ccccc3)C(=O)O)c(C)c12	15955857	PMYJPJSUEYMLBY-GOSISDBHSA-N	455.532	3.464	0	1	JGAF	biogenic
COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(CCCc4ccccc4)CC3)[C@@H]1CO2	22930614	WYFPZXUWZCKNMJ-OFVILXPXSA-N	451.567	3.066	0	1	JGAF	
Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)N[C@H]4CCCc5ccccc54)CC3)ccc2s1	22932434	OUFHJIALJMVNNT-QPPBQGQZSA-N	494.661	3.156	0	1	JGAF	
CC(C)(CNC(=O)c1ccncc1O)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1	64559788	GFNMPBMDVOXABD-UHFFFAOYSA-N	482.537	3.338	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H]3C(=O)NCc3ccccc3N)cs2)c1	82085151	ZCIUOVHOQGILPY-NRFANRHFSA-N	466.563	3.331	0	1	JGAF	
O=C(N[C@@H](COCc1ccccc1)C(=O)NCCCN1CCCC1)c1coc(-c2cccs2)n1	82086038	LZVILIIWCOHZRL-FQEVSTJZSA-N	482.606	3.320	0	1	JGAF	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1cccc(F)c1F)C3	82196334	KBFFRWKDTOXBBI-UHFFFAOYSA-N	484.425	3.343	0	1	JGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CC(C)C	82235297	SMOYXERDYQBHRP-ZEQRLZLVSA-N	486.657	3.283	0	1	JGAF	
COc1ccc(CS(=O)(=O)/C=C/c2c(OC)cc(OCCCC(=O)O)cc2OC)cc1N	84597133	ORNBZQMNFQTXOD-CSKARUKUSA-N	465.524	3.124	0	1	JGAF	
CC(C)(C)OC(=O)N1O[C@@H]2CC[C@H]1C21CCN(c2ccc(N3C[C@H](CO)OC3=O)cc2F)CC1	84669982	BXGPPUCJBRBVOG-LSTHTHJFSA-N	477.533	3.443	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C	95688510	VGIZUFWCBMAECV-SPEDKVCISA-N	491.633	3.141	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95689281	ZWIPCDYWVZDKTM-QZTZHPFYSA-N	488.629	3.493	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(CC2CCOCC2)C[C@H]1C	95689770	KLLGWSLDFNRCLI-RRQZXNHTSA-N	487.641	3.268	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@@H](C)[C@H](OC)CN(C)C2=O	95693092	NNPXJSNOAUXSRD-QJMRKGMQSA-N	497.592	3.300	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)c2ccc(F)cc2)C[C@H]1C	95693577	OZIBRDAYFOJMNO-KCYKTTMJSA-N	485.556	3.431	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)Cc1ccc(F)cc1	95700545	NIPHEDWMGMRCQW-QZTZHPFYSA-N	479.556	3.030	0	1	JGAF	
COc1ccc(NC(=O)Nc2cccc3c2O[C@@H](CN(C)C)[C@H](C)CN([C@H](C)CO)C3=O)cc1	95847468	RMUSSKPHVHOYNI-YVHKJVDXSA-N	470.570	3.121	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1	95899398	SOFODFVVHKCIKE-HJBWUJCXSA-N	457.571	3.194	0	1	JGAF	
COc1ccc(NC(=O)N[C@H]2CC[C@H](CCn3cc(-c4ccc(F)cc4)nn3)O[C@@H]2CO)cc1	95907548	VXZHVQNSNQLLRT-FUPPJEDESA-N	469.517	3.213	0	1	JGAF	
Cc1ccccc1-c1cc2c(=O)n(CCN3CCN(c4ccccc4Cl)CC3)c(=O)[nH]c2[nH]1	101034489	BUGWHHJMDZILIY-UHFFFAOYSA-N	463.969	3.469	0	1	JGAF	
CC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)[C@@H](N2CCOCC2)C3)c2ccc(F)cc2O1	144409861	MLKLSQWAXXKDES-RTWAWAEBSA-N	468.529	3.445	0	1	JGAF	
O=C1c2c(c3n(c(=O)c2O)[C@@H](C2CC2)N(C2CC2)C3=O)CCN1Cc1ccc(F)c(Cl)c1	146254700	STNHOJJHMDPOJN-FQEVSTJZSA-N	457.889	3.072	0	1	JGAF	
COCCN1CCN(Cc2nc(-c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)no2)CC1	167083866	PSCZTIVCSHGCMH-UHFFFAOYSA-N	462.554	3.048	0	1	JGAF	
COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CC(OC(=O)NC(C)C)C1	169281982	NIEXWHBDGTUNQR-UHFFFAOYSA-N	498.561	3.003	0	1	JGAF	
NC(=O)n1cc(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3C[C@H]32)c2ccccc21	205056605	DRBINWXQKSMLPH-KPOBHBOGSA-N	468.916	3.209	0	1	JGAF	
O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cn1)c1cnc2[nH]ncc2c1	206009835	ZZNGRZADVQVIRY-UHFFFAOYSA-N	461.425	3.135	0	1	JGAF	
Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)[C@@H]2CCCS2)o1	207374427	KCVWGCOBGFLUEB-IRXDYDNUSA-N	455.536	3.384	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC(CO)C2)c(-c2[nH]ncc2F)c1	224418274	JDZNDPGYFTWSKJ-UHFFFAOYSA-N	467.835	3.460	0	1	JGAF	
CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N1CCC(C(=O)O)CC1	261120072	JKGGZKLIDGJKFW-UHFFFAOYSA-N	475.542	3.282	0	1	JGAF	
C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(N[C@@H]3C[C@H]4CC[C@H]3C4)ncnc21	261142170	NHVSFMHVXXRXTK-DNKPYGONSA-N	485.585	3.368	0	1	JGAF	
CC(C)(C(=O)NCc1ccccc1)[C@@H]1C(=O)Nc2cccc(C(=O)NCc3ccccc3)c2NC1=O	299826485	HMYAHUJWXGBHJA-JOCHJYFZSA-N	484.556	3.466	0	1	JGAF	
O=C1CCN2C(=N1)SC1=C2CC[C@H](NC(=O)c2cc(Br)c(Br)[nH]2)C1	473091502	QPMJHZUYYUJQOK-ZETCQYMHSA-N	474.178	3.369	0	1	JGAF	
O=C1COc2cc3[nH]c([C@@H]4CCCN4S(=O)(=O)c4ccccc4C(F)(F)F)nc3cc2N1	587108708	PVCKPCRWUXFARB-HNNXBMFYSA-N	466.441	3.438	0	1	JGAF	
NC(=O)c1cccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c12	587172271	DWKGHLKSBCZSBP-CQSZACIVSA-N	474.540	3.435	0	1	JGAF	
CCCCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587575779	DIOXOTJKILIACY-QBFCQJJASA-N	453.491	3.495	0	1	JGAF	
CCN1C(=O)c2cc(OC)cc(OC)c2[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O	587763027	WUEGGYMPIRRZRK-XFNZEKPQSA-N	477.330	3.386	0	1	JGAF	
COc1cccc(C(=O)c2ccc(-c3nc4cc(S(=O)(=O)N5CCOCC5)ccc4[nH]3)cc2)c1	587932756	VMALFSNLFHFIGF-UHFFFAOYSA-N	477.542	3.490	0	1	JGAF	
Cc1ccc(S(=O)(=O)[C@H]2CN=C(SCC(=O)Nc3ccccc3C(F)(F)F)NC2=O)c(C)c1	653704236	XOPFQYDVMAQHLG-KRWDZBQOSA-N	499.536	3.322	0	1	JGAF	
CC[C@@]1(C(=O)O)CN(C(=O)OCc2ccccc2)CC[C@@]12N[C@H](C(=O)O)Cc1cccc(F)c12	962896323	LZWKIEQUASOPPB-LQGLAIQGSA-N	470.497	3.143	0	1	JGAF	
O=C(O)COc1c(Br)cc(Cl)cc1[C@@H]1N[C@H](C(=O)O)Cc2cc(F)ccc21	962917003	YEKCJEDLPFNOLS-GOEBONIOSA-N	458.667	3.393	0	1	JGAF	
COC(=O)CNC(=O)c1ccc(Nc2ncnc3cc(OCCN4CCCCC4)c(OC)cc23)cc1	1772614959	ISUVLTISVOPDLS-UHFFFAOYSA-N	493.564	3.150	0	1	JGAF	
CN(Cc1ccccc1)Cc1cc(C[C@@H]2CC[C@@H](O)[C@@H](CNC(=O)NC3CCCCC3)O2)no1	2356301937	IFCLNVGWWYNZIN-ICDZXHCJSA-N	470.614	3.390	0	1	JGAF	
CCCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@]2(O)C(=O)[C@@H]2C(C)=CC[C@H](OC(C)=O)[C@]12C	2356610240	GPNBQYHPRNKZMX-OCIUGQDSSA-N	476.566	3.204	0	1	JGAF	
COc1ccc([C@]2(O)c3c(ccc(C=C[C@]4(C)CC[C@H](C(C)(C)O)O4)c3O)NC(=O)[C@@H]2OC)cc1	2356719321	UUEDXFOVEZEJLQ-OCNKILFJSA-N	483.561	3.326	0	1	JGAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](OS(=O)(=O)O)C[C@@H]1C[C@H]3O	2356810029	AUVYDCOKXDDYKR-HZYSRDACSA-N	488.643	3.276	0	1	JGAF	
O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)/C(=C/c1ccccc1O)NC(=O)c1ccccc1	1650488	RMSFWGCAZZFJSW-XUKJQLKWSA-N	469.497	3.457	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	4044494	KGFFMXSFBIXSDB-KUQJFUPOSA-N	499.608	3.393	0	1	JGAF	
O=C(NCc1ccccc1)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccc(F)c4)n3)CO[C@H]12	5434066	UIVJYCFTZGAFHZ-DXBBTUNJSA-N	450.470	3.156	0	1	JGAF	biogenic
O=C(Cn1nc2ccccc2n1)N1CCOc2ccc(CN3CCc4sccc4C3)cc2C1	11979899	NQCHVPPDFJLKDC-UHFFFAOYSA-N	459.575	3.472	0	1	JGAF	
COc1cc([C@@H]2Oc3cc4oc(-c5ccc(O)cc5)cc(=O)c4c(O)c3O[C@@H]2CO)ccc1O	14693288	OYFVDHDIURCUPX-QPPBQGQZSA-N	464.426	3.459	0	1	JGAF	biogenic
COc1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2Cc3ccccc3CN2)cc1	15959804	GBNJXBXOVNYGKL-SXOMAYOGSA-N	482.584	3.235	0	1	JGAF	biogenic
CN1CCN(Cc2cccc(C(=O)OCN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)c2)CC1	26509085	XYLNFGFPRCTKAN-UHFFFAOYSA-N	498.583	3.044	0	1	JGAF	
COc1ccc(-c2nc(CN3CCN(C[C@@H](O)COc4ccc5sc(C)nc5c4)CC3)no2)cc1	28455539	KTLZAIRULZYQME-LJQANCHMSA-N	495.605	3.221	0	1	JGAF	
Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2F)c(C)c1	40395672	IOCQUYQFGCLDTM-UHFFFAOYSA-O	453.519	3.218	0	1	JGAF	
c1cc(CN2CCCC2)cc(-c2nnnn2[C@H]2CO[C@@H]3C[C@@H](NCC4CCCCC4)O[C@H]23)c1	40894300	LFRRGQXSMKOSOQ-UARRHKHWSA-N	452.603	3.161	0	1	JGAF	
CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1	43177731	HCCOWIAORWVUEZ-UHFFFAOYSA-N	478.546	3.102	0	1	JGAF	
Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)n1	71317052	IVWHSTCJCURGMH-UHFFFAOYSA-N	483.594	3.029	0	1	JGAF	in-vitro
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)O	82071047	UMIBMFAKDADYFP-ZDUSSCGKSA-N	499.389	3.389	0	1	JGAF	
COc1cccc(CNc2nc(NCCCN3CCN(C)CC3)nc3cc(OC)c(OC)cc23)c1	82126507	NGESILVZQMTUJM-UHFFFAOYSA-N	480.613	3.317	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)Cc1cncnc1	95711192	MXSDWDUFEFSQDV-GGUMNFRJSA-N	479.556	3.030	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCOCC2)Oc2ncc(-c3cccc(F)c3)cc2C1=O	95731826	IPGCYDACBMVSLM-HHJKRLRDSA-N	485.600	3.466	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)CC1CC1	95854610	OSDYIDHMEFCWIS-ISCCLHIJSA-N	493.648	3.359	0	1	JGAF	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NC3CCCC3)O[C@@H]1CO2	95892200	MKXCVZPOTXSELT-CZTZKLFOSA-N	457.571	3.111	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1F	95899762	FVSXWSDVGHMFPH-ZHRNDHIYSA-N	491.519	3.174	0	1	JGAF	
COc1cc(N2C[C@H]3CNC[C@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	101430130	PGKJSVHLRWKLSO-IAGOWNOFSA-N	477.956	3.374	0	1	JGAF	
CCc1nn(Cc2cccc(N3CCNCC3)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12	117880339	ZOCGXBBRKRAKLQ-UHFFFAOYSA-N	480.576	3.352	0	1	JGAF	
Cc1nc(C(=O)NCCC(=O)O)c(O)c2cc(-c3ccccc3)c(=O)n(Cc3ccccc3)c12	169711003	LCSHGRASDCKYKR-UHFFFAOYSA-N	457.486	3.330	0	1	JGAF	
CC[C@@H]1O[C@H]2Oc3c(C)c(O)c(C)c4c3[C@@H](C[C@H](c3ccc(OC)cc3)O4)O[C@@H]2[C@@H](O)[C@@H]1O	232408010	QCXFDMQUKXARQH-RTUURROFSA-N	458.507	3.217	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccnc(Br)c3[nH]2)C(C)C)cc1	586933246	OBPARTWNVZZSDF-INIZCTEOSA-N	480.388	3.032	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)[C@@H](C)O)cc1	586939293	SWSQRCQFBUINHZ-PSLIRLAXSA-N	480.415	3.021	0	1	JGAF	
CCn1nccc1[C@@]1(CC(=O)C(=O)OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587342540	OAQJKACRCGGTIW-ZJSXRUAMSA-N	452.438	3.134	0	1	JGAF	
Cc1cc(OCc2nnc(SC3CC3)n2-c2cccnc2)ccc1CNC(=O)[C@H]1CCNC1	621485912	SXJIEEYQWSOCRS-SFHVURJKSA-N	464.595	3.030	0	1	JGAF	
Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1CC(=O)O	653730517	NLHPBDDTICDPLK-UHFFFAOYSA-N	462.527	3.456	0	1	JGAF	
NC(=O)[C@H]1CN(c2nc(N3[C@H]4CC[C@H]3COC4)c3c(-c4ccccc4Cl)csc3n2)CCO1	653760505	GLJMYWZKGKECJS-SUNYJGFJSA-N	485.997	3.070	0	1	JGAF	
O=C(O)COc1c(Br)cc(Cl)cc1[C@H]1N[C@H](C(=O)O)Cc2cc(F)ccc21	962917004	YEKCJEDLPFNOLS-HOCLYGCPSA-N	458.667	3.393	0	1	JGAF	
CC(C)(CO)NC(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1	1772639091	DNZLCAWYEVDWBT-UHFFFAOYSA-N	478.515	3.452	0	1	JGAF	
CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCN([C@@H](C)CN1CCOCC1)C2	1857587690	TWBKQBNBHMVXIA-AWEZNQCLSA-N	457.625	3.457	0	1	JGAF	
COc1ccc(CN[C@H]2CCC[C@@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)cc1	2356672707	UXHGZUIDXWIABW-KNQAVFIVSA-N	459.537	3.397	0	1	JGAF	
CCCS(=O)(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)NC3CC3)[C@H](O)[C@H]1[C@H]2C	2356823009	GHXWUKLYMSNODL-OXRVOMIQSA-N	469.673	3.263	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3OC)N(C(=O)c3ccco3)C2)c1	792405	MQTOZGYBEWBAJA-FGZHOGPDSA-N	464.518	3.413	0	1	JGAF	
CCc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F	3031307	LSYLARDNMCQENM-UHFFFAOYSA-N	462.543	3.476	0	1	JGAF	
COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4ccncc4)C[C@H]2C(=O)N3)c(OC)c1	4222208	YEXWFEMBGRTRFH-MBSDFSHPSA-N	486.528	3.121	0	1	JGAF	biogenic
O=C1O/C(=C\Cn2cc(Cl)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1	26579970	ODGHVSDNHQEDQQ-ODLFYWEKSA-N	466.877	3.276	0	1	JGAF	
CC(C)(C)OC(=O)NCCC(=O)N1C[C@@H]2C[C@H]1CN2CCCOc1ccc(C(=O)C2CC2)cc1	26826708	FYUBNZFGLOQDBB-SFTDATJTSA-N	471.598	3.248	0	1	JGAF	
CN(C(=O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccc(C(=N)NN)cc1)C1CCCC1	27185154	NIALXKZFAZNYPR-HSZRJFAPSA-N	479.606	3.049	0	1	JGAF	
O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1c1cccnc1	28885189	MWIOKWGKDZZPQQ-CJFMBICVSA-N	452.470	3.181	0	1	JGAF	
CCOC(=O)[C@@H](C)Oc1cccc2c(=O)n([C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)ccc12	29048369	RXMVGMOTHXYYLJ-HZPDHXFCSA-N	466.490	3.303	0	1	JGAF	
CC(C)(C)c1cc(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)[nH]n1	29126636	GWMGXSUTAKUCQO-UHFFFAOYSA-N	450.539	3.393	0	1	JGAF	
C[C@H]1COC[C@@H](C)N1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nccnc12	35064899	DBWWPNLQGRPLIF-OKILXGFUSA-N	460.943	3.333	0	1	JGAF	
CCOc1ccccc1-n1c(CN2CCN(C(=O)c3ccco3)CC2)nc2cccc(OC)c2c1=O	36382833	ZIOLELFAZFDFNB-UHFFFAOYSA-N	488.544	3.344	0	1	JGAF	
Cn1c(=O)c2c(CC(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)coc2n(C)c1=O	68247413	MSQPVCFZSCZFMD-UHFFFAOYSA-N	482.415	3.293	0	1	JGAF	
CCc1cnc(-c2cnc(NCCNC(C)=O)nc2-c2cc(OC)c(OC)c(OC)c2)s1	82219814	QZUNCTQXTKPNAX-UHFFFAOYSA-N	457.556	3.403	0	1	JGAF	
CN(C)CCC[C@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1	95582374	RVLXAFFPKAXSFU-FQEVSTJZSA-N	470.021	3.108	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)c2ccccn2)C[C@H]1C	95599565	ICZJHRYDJKYLQD-YTZAWJCFSA-N	494.592	3.077	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2ccc(F)cc2)C[C@H]1C	95688092	VUTYONDHYAABPO-XVTZWQNCSA-N	485.556	3.431	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)CC1CCOCC1	95700640	SDCWBLAJCYAZPV-OSWQYVSFSA-N	485.600	3.466	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(F)c2)Oc2ncc(Br)cc2C1=O	95726947	XMAWOHHJTAGIBK-QEEYODRMSA-N	480.378	3.335	0	1	JGAF	
Cc1cccc2c1c(Cn1c(=O)n([C@H](C(=O)O)c3ccccc3)c(=O)c3cnccc31)cn2C	96170038	JQHSCWPCALVZTL-QHCPKHFHSA-N	454.486	3.081	0	1	JGAF	
Cc1c(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H](C5)[C@H]4C3=O)cc2)c(=O)n(-c2ccccc2)n1C	101996894	NVCFGCADPLEBQX-YHBROIRLSA-N	468.513	3.048	0	1	JGAF	
Cn1c2c(c3ccc(-n4ncc(OCc5ccc(C(F)(F)F)nc5)cc4=O)cc31)CCNCC2	115011469	WPMAHNLURPRPET-UHFFFAOYSA-N	469.467	3.405	0	1	JGAF	
COc1ccc(C[S@](=O)[C@@H]2CC(=O)O[C@@H](C)CCC/C=C\[C@@H]3C[C@H](O)C[C@H]3[C@@H]2O)cc1	169318134	SVGAHUJGIAPXPY-CJQOPJOPSA-N	450.597	3.122	0	1	JGAF	
Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H]4CCN(S(C)(=O)=O)c5ccccc54)ncc23)ccn1	219749005	MVSPSDPVZZJZOW-SFHVURJKSA-N	477.550	3.361	0	1	JGAF	
COc1cc2nc(N3CCC[C@@H](C(N)=O)C3)nc(NCCCN(C)c3ccccc3)c2cc1OC	299879042	KDUFYAMDJFOQLD-GOSISDBHSA-N	478.597	3.287	0	1	JGAF	
CCOC(=O)C(Cl)(Cl)S(=NC(=O)c1ccccc1)NS(=O)(=O)c1ccccc1	377842912	QYUQMGIVAWCGQK-UHFFFAOYSA-N	463.364	3.217	0	1	JGAF	
O=S(=O)(c1ccc(Cl)c(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1)N1CCC1	586956202	ZGORVAYDNXEZLZ-UHFFFAOYSA-N	470.942	3.337	0	1	JGAF	
COC(=O)c1c(CC(=O)O)[nH]c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587790445	IHDMKPHYCQAEQH-GWNMQOMSSA-N	453.308	3.436	0	1	JGAF	
COC(=O)c1c(CC(=O)O)[nH]c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587790448	IHDMKPHYCQAEQH-LXGOIASLSA-N	453.308	3.436	0	1	JGAF	
COC(=O)CC(CC(=O)OC)(C(C)=O)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587808561	ONIWKSXIQHYNES-WLRWDXFRSA-N	458.324	3.039	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(C)(=O)=O)cc2N2CCOCC2)N1	587845942	CDHFXMICAIVXSO-LRTDBIEQSA-N	483.403	3.452	0	1	JGAF	
COC(=O)c1sccc1-n1cc([C@]2(c3ccc(F)cc3)NCCc3nc4ccccn4c32)nn1	962983785	MMCTXQYKRMGCFB-DEOSSOPVSA-N	474.521	3.340	0	1	JGAF	
CC(=O)N1CCc2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C1	1772597906	GKYXBAFONJCMAT-UHFFFAOYSA-N	467.467	3.384	0	1	JGAF	
CC(=O)N1CC[C@@]2(CCN(c3nc(O)c(-c4nc5ccccc5s4)c(N[C@@H]4CCCNC4)n3)C2)C1	1772606682	ZCMYWNOAJYFUMH-CRICUBBOSA-N	493.637	3.072	0	1	JGAF	
COC(=O)CC[C@H]1NC(=O)c2cc(Oc3ccc(C)c(C)c3)c(NC(=O)C3CC3)cc2NC1=O	1772632241	WPHQFHNVZSZDNL-GOSISDBHSA-N	465.506	3.448	0	1	JGAF	
O=C1C(=O)N(CCN2CCN(NCc3ccccc3OCc3ccccc3)CC2)c2ccc(F)cc21	1772657860	AOOMTSGDUZKTIJ-UHFFFAOYSA-N	488.563	3.256	0	1	JGAF	
C[C@H](CO)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)C[C@H](O)[C@H](O)C[C@@H]1C[C@H]3O	2356509209	HULTZIXIJZAWNK-GVPSCZGUSA-N	452.676	3.353	0	1	JGAF	
C[C@@H](C=CC[C@@H](C)CO)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356635280	VETOFLYTLILVJD-AZBIIQJSSA-N	450.660	3.274	0	1	JGAF	
CS(=O)(=O)Nc1cccc2c1ccn2CC(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21	2356764366	CHJMBPKLGLWPBE-UXCLWCCASA-N	482.650	3.434	0	1	JGAF	
Cn1cnc(S(=O)(=O)N2CCC[C@@H](c3cc(C(=O)Nc4ccc(F)c(Cl)c4)no3)C2)c1	61908397	CTQMFRWEFPVULK-GFCCVEGCSA-N	467.910	3.021	0	3	JGAF	
CCOC(=O)[C@@H](C)Oc1cccc2c(=O)n([C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)ccc12	29048364	RXMVGMOTHXYYLJ-JKSUJKDBSA-N	466.490	3.303	0	1	JGAF	
CCCC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@H](O[C@@H](CC(C)=O)[C@@H]31)[C@](C)(CCC(=O)O)OC(=O)[C@@H]2C	35086299	BEFLHDZUKXCHNN-BKRRLAKPSA-N	452.544	3.294	0	1	JGAF	
CC(C)(C)c1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O	45285318	GXXXSSMSOIBPLY-UHFFFAOYSA-N	476.499	3.433	0	1	JGAF	
CCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCc1ccnc(F)c1	71294236	NZEDQMOTNMOYTO-UHFFFAOYSA-N	493.324	3.063	0	1	JGAF	
COc1ccccc1C(=O)c1cnc(NC2CCN(c3nc4ccccc4n3C)CC2)nc1N	72175515	QGPXDEWFOFUHGF-UHFFFAOYSA-N	457.538	3.266	0	1	JGAF	
Cc1ccc(Nc2nc3cc(C(=O)N[C@@H](CC(C)C)C(N)=O)ccc3n2CCCO)c(C)c1	82191240	VQBCTEAZTNPYQD-NRFANRHFSA-N	451.571	3.409	0	1	JGAF	
COc1cccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)[C@H](c2ccccc2)CN3)c1	82213064	FFOAVCOZFAAHEI-QFIPXVFZSA-N	455.518	3.089	0	1	JGAF	
C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3C(F)(F)F)CC2)cc1	84730260	NSUSTSLQHFZJBZ-UHFFFAOYSA-N	497.495	3.473	0	1	JGAF	
COc1cc(/C=C/C(=O)OCCCCCO[N+](=O)[O-])ccc1OCCCCCO[N+](=O)[O-]	84742316	KWHYNNJFQIHGED-PKNBQFBNSA-N	456.448	3.388	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1ccccn1)[C@H](C)CO2	95681071	MPEVNWIAVMXUGU-YZZKKUAISA-N	482.581	3.077	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)C5CC5)C[C@@H]34)cc2)cc1	95875398	FCNLNHSJTRJKFE-NXCFDTQHSA-N	461.606	3.217	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCOCC2)[C@H](CO)N3C)cc1	95877827	LVHOCHAPWRIPQI-ZSQFBXSQSA-N	477.605	3.182	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Cc4cccs4)cc3C(=O)N2C)O1	95891606	OTQDEBLEGXOUAD-UCNVEGJOSA-N	485.606	3.226	0	1	JGAF	
O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@H](CCn2cc(-c3ccccc3F)nn2)O[C@@H]1CO	95904484	JZSQBZHKQZNUBA-PIPMEXSNSA-N	457.481	3.344	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H](C)CCc3ccccc3)N(C(=O)c3cnccn3)C2)c1	104609849	JNKYCSAWPCYKAG-OCDQVXHZSA-N	488.588	3.423	0	1	JGAF	
CN1C(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc(C(C)(C)C)cc3)cs2)N2CCN=C12	138175759	OOZCYHFVKYNNLY-UHFFFAOYSA-N	463.567	3.204	0	1	JGAF	
Cc1nnc2nc(SCC(=O)NCc3ccco3)n(-c3ccc(Br)cc3)c(N)c1-2	138391075	JNPILYJDTTVDGS-UHFFFAOYSA-N	473.356	3.422	0	1	JGAF	
CCOC(=O)[C@@H](C#N)[C@H](c1cc2ccc(OC)cc2n2nnnc12)P(=O)(OCC)OCC	140078662	DJQNKOJKUMZFMX-WMZOPIPTSA-N	461.415	3.296	0	1	JGAF	
Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2csc(C)n2)C3=O)cn1	144635712	QXRBGILUBJULEB-UHFFFAOYSA-N	461.547	3.309	0	1	JGAF	
C[C@H]1CCCN1C(=O)c1cc(C(=O)N[C@H]2CCc3nc(C(F)(F)F)ccc32)c2n1CCOC2	146053986	YIKNDGARDMROLO-GUYCJALGSA-N	462.472	3.474	0	1	JGAF	
CN1CCN(CC(=O)N2CC=C(c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)CC2)CC1	167170691	YJVXHCVXHPSAJB-UHFFFAOYSA-N	459.594	3.097	0	1	JGAF	
CNC(=O)CCc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1	169696758	XMKJWCABDCDRHE-DHIUTWEWSA-N	488.544	3.222	0	1	JGAF	
CCOc1ccc(-c2nn(-c3cccc(S(N)(=O)=O)c3)c(=O)c3ccccc23)cc1OCC	587668612	CXQQNPULWVVWMC-UHFFFAOYSA-N	465.531	3.498	0	1	JGAF	
COc1cccc(-n2c(N)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(O)nc2=O)c1	587760978	RMSDNHOMEPKUGZ-YPMLDQLKSA-N	475.318	3.054	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	587870213	YFLFIOINWIEALT-UHFFFAOYSA-N	480.468	3.446	0	1	JGAF	
CCOC(=O)C(=O)C[C@]1(c2cccs2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962657327	BLOXXUBZCGIWGS-DNQXCXABSA-N	452.532	3.161	0	1	JGAF	
COc1cc2c(cc1OC)[C@H](c1c(C)nn(CCC(=O)O)c1C)N(C(=O)c1ccccc1N)CC2	963148191	YTLSZXNILYDONU-RUZDIDTESA-N	478.549	3.362	0	1	JGAF	
COC(=O)[C@]1(CC(=O)c2ccc(N3CCOCC3)cc2)c2cccc(Br)c2CCN1C	963289248	KKCPLHRBXVYPDA-DEOSSOPVSA-N	487.394	3.415	0	1	JGAF	
O=C(NOCC(=O)N1CCOCC1)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1	1772621584	BXSUSGMEKURKIT-PKNBQFBNSA-N	498.543	3.392	0	1	JGAF	
O=S(=O)(c1ccccc1)N1C[C@H]2O[C@@]34CC[C@@H]1[C@H]2[C@]31CCN(CC2CC2)[C@H]4Cc2ccc(O)cc21	1772656452	BKQBFRVSDQFWGQ-XXDTVXIHSA-N	492.641	3.291	0	1	JGAF	
FC1(F)CCC(N=c2nc(-c3cccc(C(F)(F)F)n3)[nH]c(=NC3CCOCC3)[nH]2)CC1	1857769631	XOGJBAWBFBEDJT-UHFFFAOYSA-N	458.435	3.377	0	1	JGAF	
O=C(CCCCc1ccc2c(n1)NCCC2)NCC[C@H](NC(=O)c1nc2ccccc2s1)C(=O)O	1911585126	KTUVKFWKEFPNLW-IBGZPJMESA-N	495.605	3.152	0	1	JGAF	
CC1=C[C@H](CNC(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1	2356319943	VFOJTRKXCVUSLX-ZDXQCDESSA-N	459.606	3.249	0	1	JGAF	
CC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(Cc2c(F)cccc2Cl)CC1	95568996	AEBKDNPNBJQYII-HXUWFJFHSA-N	472.952	3.495	0	3	JGAF	
CCOC(=O)[C@]12CCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@@H]2CC(=O)N1CCSCC1	203455891	QHFMXZOPQFLVGR-CPJSRVTESA-N	472.607	3.236	0	3	JGAF	
CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1	4153707	FWFSXIUVMIRCSL-CYSDGLOUSA-N	465.550	3.313	0	1	JGAF	
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O[C@@H](CO)[C@H](O)c1ccc(O)cc1	13308480	XWGDMVNWFZRSNF-UKILVPOCSA-N	496.468	3.067	0	1	JGAF	biogenic,in-vitro
CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)N3CCC(N4CCCCC4)CC3)nnc12	20378312	XYUCDEFHEXBNPZ-UHFFFAOYSA-N	464.614	3.110	0	1	JGAF	
O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc(-n2cccc2)c2ncnc1-2	22937614	LLEPRCZBXYDJTE-VWLOTQADSA-N	493.615	3.337	0	1	JGAF	
NCCCNCCCCCCCCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C1CCCCC1	27648413	QFNTWMUHQSWSOL-RUZDIDTESA-N	474.690	3.395	0	1	JGAF	
O=C1[C@@H]2[C@H](C(=O)N1CCCCN1CCN(c3cccc(Cl)c3)CC1)[C@@H]1C=C[C@H]2[C@@H]2C=C[C@H]12	28772142	BAGRNOLJNGNKJI-OOZBTIENSA-N	451.998	3.461	0	1	JGAF	
Cc1oc(-c2ccccc2)nc1CNS(=O)(=O)c1ccc(C[C@H]2SC(=O)NC2=O)cc1	29546476	NTJPKOUSCADJKW-GOSISDBHSA-N	457.533	3.023	0	1	JGAF	
CO[C@@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(Oc4nccs4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	45253972	ALSQUTLPOIELFL-CRSSMBPESA-N	463.939	3.306	0	1	JGAF	
COc1cc(N[C@H](C)CCCN2C(=O)CN(C(=O)[C@H](N)CCSC)C2(C)C)c2ncccc2c1	45319443	FKPNICCVGFGENE-YLJYHZDGSA-N	487.670	3.311	0	1	JGAF	
CC[C@H](COC)Nc1nc(N(C)CCN(C)C(=O)c2ccncc2)nc2cc(OC)c(OC)cc12	82118246	CWBDHPPRVAQVDN-GOSISDBHSA-N	482.585	3.087	0	1	JGAF	
COc1cc(OC)cc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(Cc3cccs3)nn4C)C2)c1	82196035	GOGGBDMLBCBEOD-UHFFFAOYSA-N	464.547	3.130	0	1	JGAF	
O=C(NCCO)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1	82197404	ZYNXOXDGGGJBMX-NOZRDPDXSA-N	489.572	3.215	0	1	JGAF	
Nc1ccc(-c2cccc(-c3cnc(N)c(C(=O)NC4[C@H]5CC6C[C@@H]4CC(O)(C6)C5)n3)c2)cn1	84633825	BJLJIOLMRXSKSB-JMAJYALXSA-N	456.550	3.039	0	1	JGAF	
Cc1cc(C(N)=O)ccc1C(=O)NC1C[C@@H]2CC[C@H](C1)N2c1ccc(C(=O)NCc2ccccc2)cn1	95559075	DTDXCQIRLPGBGR-CWAQXLGLSA-N	497.599	3.349	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1nccs1)[C@H](C)CO2	95686761	ZZMCFFRZGQWNAI-CSODHUTKSA-N	474.627	3.498	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@@H](c4ccc(-c5cccnc5)cc4)[C@@H]3C2)cc1	95873920	JHYUJJSFJLZMMC-QKDODKLFSA-N	493.629	3.371	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N3CCCCC3)O[C@H]1CO2	95892637	YTFXFDJNYFPGTN-VCOUNFBDSA-N	457.571	3.208	0	1	JGAF	
COc1c(C(=O)Nc2ccc(OS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C	96926933	CYWAHTZSLVEQIL-UHFFFAOYSA-N	489.550	3.030	0	1	JGAF	
CN(C[C@H]1C[C@@H](C2=N[C@H](c3cccc(OCc4ccccc4)c3)[C@H]3C(N)=NC=CN23)C1)N1CCNCC1	101101531	GUDFNEWEEHZYCE-KQPVPGJTSA-N	499.663	3.010	0	1	JGAF	
CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)c(OCC(=O)O)c3)CC2)cc1F	115250183	UCCNAYIBZUPXDG-UHFFFAOYSA-N	486.949	3.241	0	1	JGAF	
Cc1oc2c3c(ccc2c(=O)c1-c1ccccc1)OC[C@H]1[C@@H]3c2c(n(C)c(=O)n(C)c2=O)OC1(C)C	169330914	PQXKFTRLGKLXME-PXNSSMCTSA-N	486.524	3.477	0	1	JGAF	
C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)C[C@H](O)[C@@H](O)C[C@@H]1C[C@H]3O)C(=O)O	169621720	CGPYXOCZBMZIIR-XYACVRIHSA-N	466.659	3.446	0	1	JGAF	
COC(=O)C[C@H]1C(C)(C)[C@H](O)[C@@H]2C[C@@]3(O)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C[C@@H]34)[C@@]1(C)C2=O	238781941	LXOJRHHVPBQALM-ZKSKPSKJSA-N	488.577	3.207	0	1	JGAF	
CCN(CC)CCCn1c(=O)c(=Cc2ccc(F)c(F)c2)s/c1=C1\C(=O)Nc2ccc(F)cc21	299809367	NPRJNAAUEYBLPR-KMDAOWGYSA-N	487.547	3.039	0	1	JGAF	
c1ccc(CN2CCC(N=c3[nH]c(N4CCN(c5ccccn5)CC4)nc4ccoc34)CC2)cc1	473124732	OPFHGVWBGWUKJZ-UHFFFAOYSA-N	469.593	3.443	0	1	JGAF	
CCOC(=O)c1cc(Br)c2[nH]c(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)nc2c1	587204370	XHBRZVPIYHCIAD-INIZCTEOSA-N	490.310	3.424	0	1	JGAF	
COC(=O)[C@@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2	587395156	KOXWOEOKILVPMR-RPBOFIJWSA-N	474.554	3.451	0	1	JGAF	
Cc1ccc2nc(N3CCOCC3)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1	587792023	NZFKOIFMWGSMFV-SZNDQCEHSA-N	487.373	3.365	0	1	JGAF	
C[C@@H]1CC[C@@H](O)[C@@](O)(CNC(=O)c2cccc(Cn3ccnc3)c2)C[C@H](c2ccccc2)C[C@@H](O)C1	618016737	BNTLELNFAFMYCF-AFIZZAFPSA-N	491.632	3.498	0	1	JGAF	
CCOc1cc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)ccc1OCC(=O)N1CCCCC1	962897302	KBUBWVSEZRCIBK-YADARESESA-N	456.514	3.304	0	1	JGAF	
CCCCC[C@]1(CCC(=O)N[C@H]2CCOC2=O)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962973321	VVYDJHUTBJPZER-WJONJSRFSA-N	472.916	3.205	0	1	JGAF	
O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@H](c2cccc3[nH]nc(I)c23)N1	963237206	WZKGIABXTUOVQZ-SJLPKXTDSA-N	470.270	3.404	0	1	JGAF	
C=CC(=O)N1CC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(OCc5ccccc5)cc4)nn32)C1	1772642824	VEOFUTIRZQNTBU-NRFANRHFSA-N	457.534	3.229	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)C[C@@H]1c1ccc(F)c(F)c1	1772643541	DHELUAVHLULBNQ-MRXNPFEDSA-N	493.454	3.186	0	1	JGAF	
CC(C)C[C@H](C(=O)N[C@@H]1C(=O)N2CCCC[C@H]2C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)N(C)C	2356403137	AEWVWPYCYATNGW-NDBXHCKUSA-N	498.668	3.033	0	1	JGAF	
CCCC(=O)O[C@@H]1[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]2CC[C@H](C(=O)OC)[C@H]3C(=O)OC[C@@]123	2356666134	TYEWFXMLXRQFGJ-CBVDQLFYSA-N	450.572	3.264	0	1	JGAF	
O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NC[C@@H]1CCCN2CCCC[C@@H]12	2356735878	KTWVNLGQPOOUFR-KDSXSNECSA-N	458.562	3.182	0	1	JGAF	
CC(=O)N1CCCc2cc(S(=O)(=O)N[C@@H](C(=O)N[C@H](C)c3ccccc3)C(C)C)ccc21	4142171	XQWKAZIPMRLLQF-UZUQRXQVSA-N	457.596	3.166	0	3	JGAF	
COc1ccc([C@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)N(C)Cc4cn(C)nc4C)=C(Cl)C3=N2)cc1	104007462	PDVBZVSPRRXPET-SJORKVTESA-N	496.921	3.441	0	3	JGAF	
COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)CC(C)C)cc1	13746927	DNLZLJDBUZCWIJ-KSNOWIBYSA-N	468.550	3.380	0	1	JGAF	
CC(=O)O[C@H]1OCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2c(c1)N[C@H]1C=CC=C[C@H]1S2	27208069	ICAMPLIGNURBFB-JEPOHMGGSA-N	485.606	3.006	0	1	JGAF	
CCCCC[C@H](O)/C=C/[C@H]1[C@@H](SC[C@@H](O)CO)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC	28010623	PXXHBWUNVIBLKR-FXAYPROBSA-N	456.645	3.434	0	1	JGAF	
CC[C@@H](NC(=O)N1CC(=O)NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)O)c1	28895222	TUWGPTVZDXFRTK-PKOBYXMFSA-N	487.940	3.025	0	1	JGAF	
COc1ccc(CC[S@@](=O)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC	29252026	SVACQENTCWBPTP-MGBGTMOVSA-N	475.607	3.030	0	1	JGAF	
CC(C)C[C@H](CC(=O)OC(C)(C)C)NC(=O)C1=NO[C@@H](C(O)(C(F)(F)F)C(F)(F)F)C1	35862623	DDFGGFJZDBWIBY-ZYHUDNBSSA-N	464.403	3.250	0	1	JGAF	
Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2cccc(F)c2)c(C)c1	40875035	MVLSXWFLBKVSDR-UHFFFAOYSA-O	453.519	3.218	0	1	JGAF	
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(/C=C/CCOC)c1)C(C)C	62188913	VZVRQYQYNAGBRS-IZGRCODESA-N	491.673	3.226	0	1	JGAF	
CCCCCN(C(=O)OC(C)(C)C)c1nc(NC2CCOCC2)c2ncn(CC(=O)O)c2n1	66101438	JWHPGHCMFVLRJF-UHFFFAOYSA-N	462.551	3.434	0	1	JGAF	
CC(=O)O[C@H]1[C@@H]2[C@@H](O)[C@]3(OC2(C)C)[C@H](C)CC[C@H](OC(C)=O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1	72175468	ABMRCUKAZOLQBK-PRCHNWEUSA-N	474.550	3.050	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1	82193868	GXMVNNBAGJHROS-FOCFJOEMSA-N	471.598	3.265	0	1	JGAF	
CCCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	82209685	KCIOTMFMGGPYPU-DHIUTWEWSA-N	473.614	3.396	0	1	JGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3nnc(C)o3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	84652953	PFXOQNSUGGMOTP-QWIYEXKTSA-N	495.488	3.220	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)c2ccc(F)cc2)C[C@H]1C	95566407	VUTYONDHYAABPO-OJLQRUNKSA-N	485.556	3.431	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)Cc1ccccn1)[C@@H](C)CO2	95680320	LDJBOXMSXRGFBX-AXHZCLLHSA-N	496.608	3.005	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95708567	NHDNOGXITBUFHL-JKSBSHDWSA-N	478.586	3.130	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)C(=O)Nc1ccccc1	95836957	ATUAACJGBWHBDE-IUKKYPGJSA-N	494.592	3.419	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccnc1	95900582	OBJFROVCRIKTIC-GRTAZNFBSA-N	494.592	3.237	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCC4CC4)O[C@H](CO)[C@H]2O3)cc1	95901072	SRZDSTZFHOVQBI-YTAKYCMFSA-N	481.549	3.250	0	1	JGAF	
CN(C)CCCNc1nc(-c2ccccc2NC(=O)CCN2CCN(C)CC2)nc2ccccc12	96908900	XMWUTIMCBLUFJQ-UHFFFAOYSA-N	475.641	3.236	0	1	JGAF	
COc1ccc(/C=c2\oc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	103186654	QDCHEOBAZSBCFB-PBMMVTTKSA-N	465.509	3.414	0	1	JGAF	
Cc1cnc(NC(=O)[C@H](COC(C)C)Oc2ncnc3c2cnn3-c2ccccc2Cl)cn1	169320920	YJMNDMNADRUIMG-SFHVURJKSA-N	467.917	3.378	0	1	JGAF	
O=C1OCCNC(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C/C[C@H]1Cc1ccc(F)cc1	169355831	XZBPAIHDGFOOHV-HBDKGJQRSA-N	496.579	3.021	0	1	JGAF	
NC1=N[C@@](c2cc(NC(=O)c3cnc(OCc4cocn4)cn3)ccc2Cl)(C(F)F)[C@H]2C[C@H]2O1	213834473	NREWQVSXVYBIHS-CQURBHOASA-N	490.854	3.143	0	1	JGAF	
COCCN(C)Cc1ccc(Nc2nccc(-c3ccc(N4CC[C@H](F)C4)c(C#N)n3)n2)cn1	221958405	XYTSFWYWCCOKHT-KRWDZBQOSA-N	462.533	3.175	0	1	JGAF	
COc1ccc(C[S@](=O)[C@@H]2CC(=O)O[C@@H](C)CCCC=C[C@@H]3C[C@H](O)C[C@H]3[C@@H]2O)cc1	253641776	SVGAHUJGIAPXPY-CYXBFYHNSA-N	450.597	3.122	0	1	JGAF	
CC(=O)O[C@H]1CC[C@@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC=O)C[C@@]4(O)[C@@H]3CC[C@@H]2C1	299815045	BKUDPOIYONFVMG-QAIUQYBJSA-N	460.567	3.327	0	1	JGAF	
COc1c(C)c2c(c(OC)c1OC)C(=O)[C@@]1(OC2)OCc2c(C)c(OC)c(OC)c(OC)c21	299832547	JJQRYVJZLKYSFP-DEOSSOPVSA-N	460.479	3.451	0	1	JGAF	
O=C(NCCc1ccncc1)C1CCN(C(=O)[C@H]2CCCN2Cc2ccc(Cl)cc2)CC1	299856886	KQOFYQSAGPKDQL-HSZRJFAPSA-N	455.002	3.297	0	1	JGAF	
CCS(=O)(=O)NCCCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1	586942869	RGURRPAPHVJYRP-UHFFFAOYSA-N	490.529	3.254	0	1	JGAF	
CN1C(=O)N(CCCCc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)C(=O)[C@H]2[C@H]1N=CN2C	587105487	AVUMZHJUIMJFBS-NOZRDPDXSA-N	467.529	3.331	0	1	JGAF	
COc1cc(CN2CCN(c3ncccn3)CC2)c2cc3n(cc-2c1=O)CCc1cc2c(cc1-3)OCO2	1857537130	UDWLAYGGIQZLFV-UHFFFAOYSA-N	497.555	3.026	0	1	JGAF	
CN(Cc1cc([C@H](CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(=O)(=O)c1cccnc1	1857608808	MFYPHSBKCCZZFC-IBGZPJMESA-N	499.980	3.444	0	1	JGAF	
COc1ccc([C@H]2[C@H](NC(=O)c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O	1857770827	USSLKJDXMBGCQR-GOTSBHOMSA-N	478.501	3.313	0	1	JGAF	
CC(=O)c1ccc(S(=O)(=O)NCC2CCN(C(=O)C(=O)c3cc4ccccc4o3)CC2)cc1	199718889	JHFRHEDZQQXXHF-UHFFFAOYSA-N	468.531	3.035	0	3	JGAF	
COc1ccc(C(=O)NCC2CCN(C(=O)C(=O)c3cc4ccccc4o3)CC2)c(OC)c1	199720035	BBBNBRDNLHAWLT-UHFFFAOYSA-N	450.491	3.301	0	3	JGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N1CCOCC1	4045536	FXCQDEBATJFMPV-IRLDBZIGSA-N	488.382	3.474	0	1	JGAF	
O=C1C[C@@]2(C(=O)N1)c1ccccc1S(=O)(=O)N2Cc1ccc2ccccc2c1Br	13651434	YBFNHTNNTVYDKH-NRFANRHFSA-N	471.332	3.049	0	1	JGAF	
CCN(C/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)CCO	14964890	LYNWUIAQMAMYHR-YFHOEESVSA-N	458.580	3.392	0	1	JGAF	
O=C(O)COC/C=C\C[C@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H]2C[C@]1(c1ccc(F)cc1)CO2	26013380	OJCXSLRBKTUEHO-QVYRCBLSSA-N	493.528	3.016	0	1	JGAF	
COC(=O)[C@@H]1C[C@H](OCOCCF)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C	29131370	BESVDGAGHUYOPY-WFOQEEKOSA-N	466.502	3.397	0	1	JGAF	in-vivo
COc1ccc(-n2cc(C(=O)NCCCCN3CCN(c4ccccc4Cl)CC3)nn2)cc1	45319641	FJCVKWGKIYZTFK-UHFFFAOYSA-N	468.989	3.262	0	1	JGAF	
Cc1cc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1Cc1ccc(CNC(=O)CO)cc1	49018953	MZXAVKHTGQDLOY-UHFFFAOYSA-N	462.880	3.324	0	1	JGAF	
Cn1c(-c2noc(C3CCN(C(=O)NCC4(N5CCOCC5)CCCC4)CC3)n2)nc2ccccc21	72179183	GMMRMOPRQISHCY-UHFFFAOYSA-N	493.612	3.157	0	1	JGAF	
Cc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCOCCN(C)C)co1	82069218	GFSGCXKEDIGGCF-QFIPXVFZSA-N	465.550	3.113	0	1	JGAF	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)CO	82196742	KHZGVTSCUDRNET-WDJPJFJCSA-N	491.588	3.380	0	1	JGAF	
C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCCN4)CC3)c21	95571743	XLELDVURKKAFNR-QEMXTEJRSA-N	470.017	3.245	0	1	JGAF	
O=C(NC[C@@H](O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2	95595282	NELOPHGKEYQQOV-LJQANCHMSA-N	452.457	3.121	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@H]21	95666433	OGKAQNPJNGQEKV-BKULYWANSA-N	495.551	3.375	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1ccncc1)[C@H](C)CO2	95687310	GWCWPZHEBBSOFV-PNCHPQGNSA-N	482.581	3.077	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)CC1CC1	95701150	KQHBUOPQWHUOND-PMAPCBKXSA-N	476.639	3.281	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)Cc1cccnc1	95701939	FWEUCOBQHUBFPY-UMEGOILYSA-N	488.588	3.065	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3cccc(F)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95711050	VVZJWMVOHQOHJK-PNLZDCPESA-N	478.586	3.130	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1Cl)CC31CN(C(C)=O)C1	95796199	YMWHSNJCPAHPTC-JOCHJYFZSA-N	453.970	3.489	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O	95854728	KNWHWZZZBMJLEL-GOHWNWGWSA-N	479.621	3.430	0	1	JGAF	
O=C(C[C@@H]1C=C[C@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95869079	LCLLWPCHCVVJRT-CCDWMCETSA-N	457.530	3.121	0	1	JGAF	
COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1	95888606	ONBUVANDGSISIE-HFSMHLIXSA-N	456.470	3.022	0	1	JGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NC3CCCCC3)O[C@H]1CO2	95889284	NZOMELCMUPTTDB-NWSQWKLXSA-N	486.613	3.436	0	1	JGAF	
CCN(CC)Cc1ccc(/C=C/c2ncccc2C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)cc1	115883636	UHPDTIJGDATFHO-ZOGILVBSSA-N	484.600	3.489	0	1	JGAF	
C[C@H](C(=O)O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	118924809	FAYYTQMQTAKHRM-YOGJZDTOSA-N	466.659	3.446	0	1	JGAF	
CC1=Nc2ccnn2[C@@H](c2ccc(Cl)c(Cl)c2)[C@@H]1C(=O)N1CCC[C@H]1c1nnn(C)n1	169722965	DVWUKIIRGKCBKZ-JQHSSLGASA-N	459.341	3.389	0	1	JGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](C)Sc4nc(N)cc(O)n4)[nH]c3c2)cc1	586960941	DNWZMWZGMWYDCR-LLVKDONJSA-N	472.552	3.303	0	1	JGAF	
Ic1cnc2ccc(-c3nc4ccc(CN5CCOCC5)cc4[nH]3)cn12	587188434	SUKWHZNRQFRBNK-UHFFFAOYSA-N	459.291	3.314	0	1	JGAF	
COc1cc2c3c(c1)OC1(CC(C(=O)N4CCN(C(=O)OC(C)(C)C)[C@H](C)C4)C1)[C@@H](C2)C3=O	587437413	ZUGMUAQRHQJJPY-QXDSHLHWSA-N	456.539	3.059	0	1	JGAF	
CC(C)OC(=O)N(C[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)C(=O)C(C)C	653808007	BTIOVZXIQLDLOJ-QGZVFWFLSA-N	451.495	3.017	0	1	JGAF	
COC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N[C@H](Cc3ccccc3)C(=O)O)c1C)C(=O)N2	1857755355	VNTJAVBZYQFATI-DUBROFONSA-N	487.512	3.337	0	1	JGAF	
CC[C@H](O)c1cc(=O)c2c(O)c3c(cc2o1)O[C@](C)(CCc1ccc(N)c(CCOC)c1)[C@@H](O)C3	2356320042	BNSQCPNBHUAJHA-KKCLFWLVSA-N	483.561	3.400	0	1	JGAF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	2356550419	OLFDYXJMTVCNFF-YFGBMISOSA-N	452.676	3.496	0	1	JGAF	
O=S(=O)(NC[C@H](c1cccnc1)N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1	22784471	KHDYAXVQLGMFHT-XMMPIXPASA-N	454.571	3.058	0	3	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1	61945571	FSJQCDSATLDVBC-PNLZDCPESA-N	498.455	3.241	0	3	JGAF	
O=C(NCCc1ccccc1F)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1	791324	MAYIMJUDTNZHFM-NZQKXSOJSA-N	454.546	3.155	0	1	JGAF	
COc1ccc([C@@H]2CN3C(=O)CN(C[C@@H]4CCCO4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1	2133007	LFOQQSLBZMDCSA-BKCZMFJTSA-N	459.546	3.387	0	1	JGAF	biogenic
COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC	4042057	OSAIGZQNNOSULS-CETSDDCJSA-N	497.592	3.290	0	1	JGAF	
O=C(O)C[C@H](NC(=O)c1cncc(Br)c1)C(=O)CSCc1ccc(F)cc1	13533721	BEZANDXSEWBNME-HNNXBMFYSA-N	455.305	3.059	0	1	JGAF	
COc1cc(OC)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccccc32)c1	13561017	TVZNWRRDEJEANN-RSXGOPAZSA-N	462.502	3.046	0	1	JGAF	
NCCCCCCNC(=O)CN1CCCC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O	13588639	MSWVRXJZRACKRQ-XMMPIXPASA-N	464.610	3.100	0	1	JGAF	
COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCCn3ccnc3)CC(=O)N21	15956342	VCMLSNZOEQJSJU-ATIYNZHBSA-N	469.545	3.148	0	1	JGAF	biogenic
COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(Cl)cc4)CC3)nc(N)c2cc1OC	25963946	XXAGUBHEBANERG-VMPITWQZSA-N	453.930	3.245	0	1	JGAF	
CCCCC/C=C/C=C/C=C/[C@H](O)[C@H](C)[C@@H](C/C=C/[C@H]1OC(=O)C=C[C@H]1O)OS(=O)(=O)O	33954367	GGSVZPLREMJSBU-YQRHUYGFSA-N	470.584	3.209	0	1	JGAF	in-vitro
CN1CCNc2nc(CCOc3cc(C[C@@H](CC(=O)O)c4ccc5c(c4)OCO5)on3)ccc21	34074684	ZQAQMOMRTYIDJU-INIZCTEOSA-N	466.494	3.083	0	1	JGAF	
NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn([C@H]3CCCN(Cc4ccc(F)cc4F)C3)cc1-2	66066514	SRLKVLGGMNFMBJ-AWEZNQCLSA-N	486.548	3.415	0	1	JGAF	in-vivo
CCCNC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCOCC3)cc2c1=O	66079838	YZQGEPVWSMEEEV-UHFFFAOYSA-N	499.011	3.344	0	1	JGAF	
Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccc(Cl)cc2)[C@@H](N)CC3)cn1	68245451	YMXKRISQYPIPLQ-PKTZIBPZSA-N	475.014	3.031	0	1	JGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2	82166042	ICOSLTUTVTYBHC-QTEQDKRBSA-N	486.657	3.057	0	1	JGAF	
CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(C)cc2C1=O	82167189	AQINDCSJXBGXEO-UROCCOEBSA-N	484.641	3.123	0	1	JGAF	
COc1cc(CC[C@@H](C[C@H](OC(C)=O)[C@H](CCCO)CC[C@H](C)O)OC(C)=O)ccc1O	85596874	CGJJKYQBYVLBKI-HXGJMTJLSA-N	454.560	3.137	0	1	JGAF	biogenic,in-vitro
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C1=O	95855791	RKKXJKOURJKNHL-VVBPWWLESA-N	458.534	3.251	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccccc3)N(CCC(F)(F)F)[C@@H]21	95880573	HMNYGACYMCSFDN-UOJGFIHCSA-N	475.511	3.114	0	1	JGAF	
CO[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO	95898947	IMMALVOVYMCCKV-YCRNBWNJSA-N	495.617	3.321	0	1	JGAF	
CN1CCN(Cc2ccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)cc2)CC1	148207076	AIBAKAUVZZZFCN-UHFFFAOYSA-N	476.606	3.291	0	1	JGAF	
Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(OCCN6CCOCC6)cc5[nH]4)c3N)ccc2[nH]1	149926858	WGEUPMAJTYQVEP-UHFFFAOYSA-N	485.548	3.063	0	1	JGAF	
Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2	169314036	UNNBPRPBPZDZLA-CORHZCKRSA-N	455.020	3.151	0	1	JGAF	
COC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2CC(OC)OC	169331662	CNNOGXRSIJEFTP-UIBIWLFHSA-N	459.324	3.020	0	1	JGAF	
CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H]1c1ccccc1OCC(N)=O	169695182	ANJIYUHEOKKGMR-FGZHOGPDSA-N	475.501	3.094	0	1	JGAF	
CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(F)c(OCCO)c2)c1	169707332	PKPQXJSLNFNQNA-SFHVURJKSA-N	466.513	3.077	0	1	JGAF	
Cc1nc2c(OCc3cccc(F)c3F)cccn2c1C(=O)NC(CO)(CO)c1ccccc1	205605145	NOQVWXRKLIPNPH-UHFFFAOYSA-N	467.472	3.110	0	1	JGAF	
CCN(Cc1cc(S(C)(=O)=O)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CC1	205721855	URHVDKJPZIWNNA-UHFFFAOYSA-N	469.563	3.123	0	1	JGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(ccn3CC(=O)N[C@@H](CC(C)C)C(=O)O)c2)cc1	299836028	XXWMOYGHYXDSBO-FQEVSTJZSA-N	457.552	3.366	0	1	JGAF	
CCOC(=O)C(=O)NC[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587332312	DECSHMIZQZQPKO-ATIYNZHBSA-N	463.461	3.465	0	1	JGAF	
CCOC(=O)/C=C1/SCC(=O)N1C[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1	587413244	FXWAKGXQYJRDMS-ZSOQTWPFSA-N	452.532	3.418	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(S(=O)(=O)N3CCOCC3)c2)N1	587843032	XXBAHEKUXZBYGO-SPLOXXLWSA-N	483.403	3.407	0	1	JGAF	
CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@](C)(CS(=O)(=O)CC)N2C(=O)OC(C)(C)C	962701179	BUUABPROPOQQMI-FCHUYYIVSA-N	455.548	3.127	0	1	JGAF	
Cc1c(O)ccc2c1[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@@H]1CC(=O)OC(C)(C)C)N[C@H](C(=O)O)C2	963470796	MENGNOIOFQMIOP-XWXLMPLOSA-N	490.597	3.484	0	1	JGAF	
COC(=O)c1ccc(COc2ccc([C@H]3N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)cc2OC)o1	963491884	OAZZWNSLUSSRNS-FDDCHVKYSA-N	467.474	3.356	0	1	JGAF	
CN=c1nc2c(c[nH]1)c(-c1ccc(N3CCN(C(=O)C(C)(C)C)CC3)nc1)nn2CC1CCCC1	1857642975	XKCCGMYJZWDKCH-UHFFFAOYSA-N	476.629	3.237	0	1	JGAF	
COc1ccc([C@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O	1857770545	KTWARALTSZNEBM-GOTSBHOMSA-N	496.491	3.452	0	1	JGAF	
O=S(=O)(c1ccc2c(c1)c(=Nc1ccc(F)cc1Cl)[nH]n2C1CC1)N1CCC(O)CC1	1911575000	NWQCFWFFZBGPBZ-UHFFFAOYSA-N	464.950	3.475	0	1	JGAF	
COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4cccn4C)nc3[C@H](C)[C@@H]2[C@H]1O	2356312132	BEWLWQLOCVYNSU-OKKFUEHMSA-N	488.654	3.186	0	1	JGAF	
C[C@H](CC[C@H](O)[C@@H](C)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356660657	PMXZVSUHLJMDNF-GOLVVUJFSA-N	466.659	3.446	0	1	JGAF	
CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3C[C@H]2O)cc1	1488118	KCRNOVULDSNKBZ-DNQXCXABSA-N	466.559	3.447	0	1	JGAF	
COc1ccc(-c2onc(-c3ccccc3Cl)c2C(=O)NCCOCCO)c(OC)c1OC	2482021	UUGHGGBYTDZYRK-UHFFFAOYSA-N	476.913	3.427	0	1	JGAF	
NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1	8596417	RKEBMFQOSYCLQU-HNNXBMFYSA-N	460.469	3.378	0	1	JGAF	
O=C(O)Cn1c(=O)c2cc(Br)ccc2n(Cc2ccc(C(F)(F)F)cc2)c1=O	13649899	RMFLCNMKFHWWCJ-UHFFFAOYSA-N	457.202	3.077	0	1	JGAF	
CNCCOCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(CCN(C)C)C2=O)c2ccccc21	26645623	CAVZCRDWNAUDOH-UHFFFAOYSA-N	499.615	3.200	0	1	JGAF	
CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@H](C)N2CCOCC2)s1	28827412	BHMZKSMLPYGIEY-KSSFIOAISA-N	466.554	3.281	0	1	JGAF	
COC[C@H]1O[C@H](OCCc2ccccc2)[C@H](NCCCN)[C@H](OCc2ccc3ccccc3c2)[C@@H]1O	64459441	MYDCHOWQWXGJOS-DKHHQXCASA-N	494.632	3.024	0	1	JGAF	
CN1C(=O)[C@@]23C[C@@H]4C(C)(C)[C@]5(C[C@]41CN2CC[C@]3(C)O)C(O)=Nc1c5ccc2c1OC=CC(C)(C)O2	82123177	UVZZDDLIOJPDKX-AUCOGUPWSA-N	493.604	3.446	0	1	JGAF	
COc1cc(-c2nc(N3CCOCC3)ncc2C(=O)N[C@H]2CCCC[C@@H]2C)cc(OC)c1OC	82143389	XJCMEDDKKPLELV-LPHOPBHVSA-N	470.570	3.315	0	1	JGAF	
COc1cc(-c2nc(NCCc3cccc(F)c3)ncc2C(=O)N2CCOCC2)cc(OC)c1OC	82143494	PJWNTAQRXAKAKR-UHFFFAOYSA-N	496.539	3.436	0	1	JGAF	
CCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CP(=O)(OCC)OCC	82193136	WUDRDMZIZUEEHL-WOJBJXKFSA-N	454.504	3.355	0	1	JGAF	
CC[C@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1	82237052	FTJBVXOCPBSAKD-HSQYWUDLSA-N	493.048	3.012	0	1	JGAF	
Cn1c(C(=O)NN2C(=O)CS[C@H]2c2ccccc2)cc(Br)c1Br	95563871	HHMGRDOGQIWMHR-HNNXBMFYSA-N	459.163	3.469	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)C1CCC1)[C@@H](C)CO2	95688712	FTTNYZAODGCOSV-JLHGSKIFSA-N	459.587	3.168	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)Cc1cccnc1	95701942	FWEUCOBQHUBFPY-ZYLNGJIFSA-N	488.588	3.065	0	1	JGAF	
CCCC(=O)N1CCC2(CC1)CN(C(=O)Cc1ccccn1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	95796425	VWMSFQSUXBPVII-HSZRJFAPSA-N	490.604	3.350	0	1	JGAF	
CCCNC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H]1C	95865291	JIFPRSYXXRNMQX-BSRJHKFKSA-N	488.629	3.351	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21	95891638	MOYHZEGGBPCTNO-WNYOCNMUSA-N	457.458	3.325	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccn1	95901364	NEIYJWUOHWDBGR-LFSKCEFNSA-N	494.592	3.237	0	1	JGAF	
O=C(NC1=c2ccccc2=C2C1=CC=C[C@@H]2c1nc2ccncc2[nH]1)c1cccc2ncccc12	95920692	YDMHGGAKCRWQBD-QFIPXVFZSA-N	453.505	3.489	0	1	JGAF	in-vitro
COC(=O)C[C@@]1(O)C[C@@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C	100043952	ISEZDXIGVXIORK-XZZVZQAVSA-N	473.635	3.497	0	1	JGAF	
O=C(N[C@H]1[C@H]2C[C@@H]3C[C@@H]1C[C@](C(=O)O)(C2)C3)C1(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1	100066641	DVRJUYYCTLYDFA-KEJONSNASA-N	492.542	3.151	0	1	JGAF	
COc1ccc([C@H]2[C@@H](C(=O)c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC	100308828	UWNNWOHXUIYERL-ROUUACIJSA-N	455.467	3.159	0	1	JGAF	
CS(=O)(=O)Nc1ccc2[nH]cc(C(=O)C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c2c1	103228834	DIPGUCMRHXHSQV-UHFFFAOYSA-N	457.527	3.343	0	1	JGAF	
CCc1cc(-c2noc(-c3ccc(CC(C)C)c(C)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	103244056	UAWFCMZNGLHUNN-NRFANRHFSA-N	482.581	3.025	0	1	JGAF	
C[C@@H](N1CCc2nc(Br)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	169343634	QRPBMIVCNRRRGP-ADLMAVQZSA-N	470.343	3.110	0	1	JGAF	
COc1cc2nc(N3CCC[C@H]3C(=O)OC(C)(C)C)nc(N[C@H]3CCCCNC3=O)c2cc1OC	299874393	BIIQRRVVOMQLBT-WMZOPIPTSA-N	485.585	3.038	0	1	JGAF	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)CC2)CC1	586954914	AZZDPMHWVKSZNN-UHFFFAOYSA-N	491.511	3.034	0	1	JGAF	
C[C@]1(CN2C(=O)c3ccccc3S2(=O)=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587372253	FEBYLLLVBWIPSA-ZJSXRUAMSA-N	467.474	3.494	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)C[C@@H]3CCS(=O)(=O)C3)c(=O)c3ccccc23)c(O)c1	587669921	LTJQXFYVFSLFAB-INIZCTEOSA-N	469.563	3.080	0	1	JGAF	
CC(C)OC(=O)C1(C(=O)OC(C)C)CC2(C1)c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N21	962644573	RNDHVDCDAYWQHF-SANMLTNESA-N	468.550	3.212	0	1	JGAF	
COC(=O)C1=NN(c2ccc(OC)cc2)C=C[C@@]12c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N12	962664757	KJYHGYNXDVAQLC-SXOMAYOGSA-N	486.528	3.100	0	1	JGAF	
CS(=O)(=O)C[C@]1(c2ccc(Cl)c(Cl)c2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963229824	QCSDTZXIJDWBSG-PZJWPPBQSA-N	465.358	3.429	0	1	JGAF	
C[S@@](=O)c1cccc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cn(CCN3CCOCC3)c12	1772579180	DBCDKUCJOAXHNQ-PTBKCRHQSA-N	469.651	3.410	0	1	JGAF	
Cn1c(=O)n([C@H]2C[C@@H](O)C2)c2c3cc(-c4ccc(OCCCN5CCC5)nc4)ccc3ncc21	1772648393	PIGDKCHEKYYPIG-BGYRXZFFSA-N	459.550	3.121	0	1	JGAF	
CC(=O)N1CCN(c2cccc(-c3cc(-c4nnc(C(C)C)o4)c4c(N)ncnn34)c2)C(=O)C1(C)C	1772648538	BZFYKNDIMPKFTP-UHFFFAOYSA-N	488.552	3.126	0	1	JGAF	
C[C@H]1CN(c2cc(-c3c[nH]c(=N)cc3C(F)(F)F)nc(N3C[C@H](C)O[C@H](C)C3)n2)C[C@@H](C)O1	1857577875	QMOHUHBUTOEOBW-NMWPEEMBSA-N	466.508	3.197	0	1	JGAF	
C[C@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](O)CN2CCC(Oc3ccc(Cl)cc3)CC2)C1=O	1857653611	LIMXTEILSDCZAA-NTKDMRAZSA-N	475.948	3.150	0	1	JGAF	
C[C@@]12[C@H]3CC[C@]4(C)[C@H](c5ccc(=O)oc5)[C@@H](O)C[C@@]4(O)[C@@H]3CC[C@]13C[C@H]1C[C@H]2O[C@@](C)(O1)O3	2356674606	OBJNGSFPVMJDQZ-MJLSDNTCSA-N	458.551	3.072	0	1	JGAF	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)C1	2356758772	GRAQKRWSADHTNS-JMDIGYABSA-N	474.638	3.271	0	1	JGAF	
Cc1noc(C)c1S(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)c1ccc(C2CCCCC2)cc1	61905474	NBQFITKGMUBZPO-HSZRJFAPSA-N	459.568	3.449	0	3	JGAF	
COc1nsnc1N1CCN(C[C@@H](Cc2ccccc2)N(C)C(=O)C2CCCCC2)CC1	589374	ZGIKOSDGSCVIGR-OAQYLSRUSA-N	457.644	3.319	0	1	JGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2	777674	PVNDAUIDNQUSJV-VWNXMTODSA-N	465.594	3.182	0	1	JGAF	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)cc2)C1	12855267	NHXXEOOQKFCLIE-ZJOUEHCJSA-N	469.607	3.340	0	1	JGAF	
O=C(c1c[nH]c2ccc(S(=O)(=O)N3CCCC[C@@H]3c3cccnc3)cc2c1=O)N1CCCC1	20754024	DSUIKVHYARNADQ-JOCHJYFZSA-N	466.563	3.075	0	1	JGAF	
COc1ccccc1NC(=O)Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1	28347661	STRWSSNCXNGKII-VXKWHMMOSA-N	465.550	3.272	0	1	JGAF	
O=C(N[C@H]1CC(=O)N(CCCCN2CCN(c3cccc(Cl)c3)CC2)C1=O)C1CCCCC1	28819974	JQGSUXZAAKIPPD-QFIPXVFZSA-N	475.033	3.066	0	1	JGAF	
Cc1cc(Nc2nc(N3CCN(C(=O)Cc4c(F)cc(Cl)cc4F)CC3)nn3cccc23)n[nH]1	66167172	QYPLCRVWZFTORG-UHFFFAOYSA-N	486.914	3.327	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C)C(=O)NCc3cccc(OC)c3OC)cs2)c1	82082949	WZEZCHZDUPOLLH-AWEZNQCLSA-N	485.562	3.279	0	1	JGAF	
CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N3C[C@H](O)C[C@H]3CO)nc21	84739063	OQUWTJLQOZIRFA-VQTJNVASSA-N	459.554	3.013	0	1	JGAF	
CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccccc4)c3)c3c(N)ncnc32)C1	95577047	WCJJYNNSTKKWED-OAQYLSRUSA-N	469.549	3.189	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C	95690002	SZRRAHWFAJRXLY-PMAPCBKXSA-N	488.629	3.349	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccn2)Oc2ncc(C3=CCCC3)cc2C1=O	95731971	HJKYHUWIGCJTPR-STSQHVNTSA-N	464.566	3.036	0	1	JGAF	
Cc1nc(NC2=NCC3=C2CN(C(=O)N[C@H]2C[C@H]2c2ccccc2)C3(C)C)nc(N2CCCC2)n1	96172441	LMNMECHOPPQQGW-RXVVDRJESA-N	472.597	3.261	0	1	JGAF	
COc1cc(Nc2nc(Cl)nc(Nc3cccc(NS(C)(=O)=O)c3)n2)cc(OC)c1OC	96273902	GUJIKSRSIMHNDC-UHFFFAOYSA-N	480.934	3.410	0	1	JGAF	
O=c1[nH]c(=O)n(CCCCCOc2ccc(Br)cc2)cc1I	96907000	BALXGKNJQLBUGP-UHFFFAOYSA-N	479.112	3.153	0	1	JGAF	
CCCCS(=O)(=O)N1CCn2nc(C3CCC(CNS(=O)(=O)c4ccccc4C)CC3)cc21	96910724	PZBQTDQDBYCVKG-UHFFFAOYSA-N	494.683	3.394	0	1	JGAF	
OC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CCCC4)cc3)c3c(F)cccc32)[C@H](O)[C@@H](O)[C@@H]1O	103253951	QVSVWXHWIOSRTE-XDXGNBCUSA-N	455.526	3.001	0	1	JGAF	
COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(N)=S)CC2	103300611	LAIXNOAYEMJJJP-ZDUSSCGKSA-N	450.944	3.222	0	1	JGAF	
CC1(C)c2cc(CC3CCN(S(N)(=O)=O)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21	114801234	YNVQQJLIVYOTGC-UHFFFAOYSA-N	462.575	3.368	0	1	JGAF	
CS(=O)(=O)Nc1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCCCC2)C(=O)CO)c1	117292992	LAQMGUVPVMYTDJ-VILGAWFOSA-N	477.671	3.170	0	1	JGAF	
O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)c1ccccc1	147697405	PWGOIITXHIWDRA-OYRHEFFESA-N	471.623	3.465	0	1	JGAF	
CC(=O)c1cn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ncccc12	148426953	PSHYTLBRFRTYSP-JLDZCNIISA-N	468.916	3.195	0	1	JGAF	
C=c1[nH]n(-c2ccc(Br)cc2)c(=O)/c1=C/c1ccc(-c2cccc(C(=O)O)c2)o1	169727414	PWODUTBACGYEDO-XDHOZWIPSA-N	451.276	3.125	0	1	JGAF	
O=S1(=O)[C@@H]2C[C@H]3C=C[C@@]2(O3)[C@@H](O)[C@H](Cc2ccccc2)N1Cc1cccc(C(F)(F)F)c1	299812515	FAAWNQALUCXMAA-TWGBQZSLSA-N	465.493	3.289	0	1	JGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)COc2cccc3[nH]ccc23)cc1OC	299825321	BXSDTVPXMOVURO-QGZVFWFLSA-N	462.568	3.272	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1	299884109	SMZWDOXNUXEBRZ-ZLNRFVROSA-N	492.657	3.336	0	1	JGAF	
O=C(c1nc2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1)c1c(Cl)ccc(F)c1Cl	587132880	KFOVYRVHSTVCGP-UHFFFAOYSA-N	458.298	3.261	0	1	JGAF	
O=S(=O)(O)c1ccc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1	587171442	OECPTTNPTDWCJF-LJQANCHMSA-N	461.496	3.017	0	1	JGAF	
CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	587197897	ARVBEOIMVCZYKM-UHFFFAOYSA-N	491.573	3.110	0	1	JGAF	
O=C(N[C@H](Cc1nc2c(Cl)c(Br)cnc2[nH]1)C(=O)O)OCc1ccccc1	587203027	MROFAUVWEGDSJJ-LLVKDONJSA-N	453.680	3.296	0	1	JGAF	
COC(=O)c1ccc2oc(SCC3=C[C@@]4(Oc5cc(OC)cc6c5C(=O)[C@H]4C6)C(=O)CO3)nc2c1	587452146	MFNKIINKPWKVGY-CPJLOUKISA-N	493.493	3.385	0	1	JGAF	
Cc1ccc2nc(N3CCN(C)CC3)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(=O)n2c1	587591834	XCVFYUDDWVOQKW-GJZUVCINSA-N	498.539	3.163	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)CNC(=O)c3ccco3)c(=O)c3ccccc23)c(O)c1	587666904	HSJRNVFYILZUOL-UHFFFAOYSA-N	460.490	3.279	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1	587870174	XIQBOTDHSZGLEV-UHFFFAOYSA-N	480.468	3.446	0	1	JGAF	
CC[C@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3cccc(C(=O)O)c3s2)CC1	653807532	KGKGQYPWJOCGEA-QGZVFWFLSA-N	469.596	3.364	0	1	JGAF	
O=C(N[C@H]1CCC[C@@H]1Nc1ncc(C(F)(F)F)nc1C1CC1)c1ncccc1-n1nccn1	1772589860	IIORDWZBRQCNIN-KBPBESRZSA-N	458.448	3.112	0	1	JGAF	
CCC(=O)N1CCc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1	1772609176	RASASWOICGGBDJ-UHFFFAOYSA-N	458.557	3.192	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)COC3)ccc1NC(=O)Cn1ccc(C(C)(C)C)n1	1857559501	BPHJFISEFKMVOL-UHFFFAOYSA-N	461.526	3.005	0	1	JGAF	
CC(C)(C)CC(=O)N[C@@H]1CC(C)(C)[C@@H]2C[C@](C)(O)CC[C@@]21CCC(=O)NCCN1CCOCC1	2356313579	LLAIRUJARUUXLC-BEYVDOMISA-N	479.706	3.103	0	1	JGAF	
COCCc1cc([C@@H]2CC[C@]3(O)Cc4c(cc5oc(CO)cc(=O)c5c4O)O[C@@]3(C)C2)ccc1N	2356320259	RPUPPTHPJHBQKW-FIGSJOGKSA-N	481.545	3.154	0	1	JGAF	
CC(=CC(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](CC=C[C@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	2356609696	KKMHFUKZHJOMJL-DFRZRTAASA-N	484.630	3.381	0	1	JGAF	
CCOC(=O)C1=CC(=CCn2ccnc2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)CCCCO)O3)O1	2356773524	BHCYNXPINZKHLY-NVQXNPDNSA-N	484.549	3.032	0	1	JGAF	
CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NCC2CCCCC2)C(=O)N1Cc1ccccc1	61922004	QBOOVOWFJFQMIU-QHCPKHFHSA-N	467.610	3.255	0	3	JGAF	
C=CC(C)(C)[C@]12Nc3c(O)cccc3[C@@]1(OC(C)=O)C[C@H]1C(=O)O[C@@H](Cc3ccccc3)C(=O)N12	3816025	JLUYABBECFTSKK-AGEKVHLVSA-N	476.529	3.254	0	1	JGAF	biogenic
CC(C)[C@@H](C(=O)N1CCC(CC(=O)O)CC1)[C@@H](NC(=O)c1ccc(C(=N)N)cc1)c1ccccc1	26254539	SSPVGGBQEJMAQB-RPWUZVMVSA-N	478.593	3.427	0	1	JGAF	
COC(=O)c1ccc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1	26827622	LSHFXHJUWNRXDE-QPPBQGQZSA-N	484.574	3.157	0	1	JGAF	
CCOc1cc(NC(C)=O)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2ccc(F)cc2)CCO1	27705256	ZSFLDBIRNKAYSV-GOSISDBHSA-N	463.937	3.467	0	1	JGAF	
O=C(Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-])NCc1ccccc1-n1cncn1	28524242	GIBOAEAFTLZOFC-UHFFFAOYSA-N	499.909	3.012	0	1	JGAF	
O=c1cc(-c2ccccc2)oc2cc(OC[C@H](O)CNC[C@@H](O)COc3ccccc3)ccc12	29554274	ROBKDTRRRYSYOW-NHCUHLMSSA-N	461.514	3.229	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CCC(F)(F)F)CC[C@@H](N[C@H]2CCOC[C@H]2F)C1	66073737	VOTFTZKGSDZWFG-OIFKZHMHSA-N	477.543	3.052	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2OC)N(C(=O)CP(=O)(OCC)OCC)C1	82198734	XOMFJYRKFWHKTC-UXHICEINSA-N	484.530	3.364	0	1	JGAF	
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(C(=O)OC(C)(C)C)CC3)cc1	95573412	SMLBTEJFDUUUOL-UHFFFAOYSA-N	482.585	3.415	0	1	JGAF	
Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@H](NC(=O)Nc2cccc(Cl)c2)[C@@H](CO)O1	95675479	LEANCKNBHBEQEG-FGTMMUONSA-N	465.938	3.187	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)OC[C@H](C)NC[C@H](C)[C@H](OC)CN(C)C3=O)cc1	95688456	AVBHYNTVSDLUSA-HKARXFIJSA-N	470.570	3.433	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)c2ccc(F)cc2)C[C@H]1C	95693599	OZIBRDAYFOJMNO-OJLQRUNKSA-N	485.556	3.431	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95733286	BEUJQTDXAJTLJD-HUUKXORASA-N	472.607	3.261	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1c(C)noc1C)CC31CN(CC2CC2)C1	95796629	XKSIWSGTCPACLT-OAQYLSRUSA-N	479.581	3.336	0	1	JGAF	
Cc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)O)O[C@@H]2CO3)c1	95888517	YPRRDRZXIQTUHO-YFVAEKQCSA-N	453.495	3.494	0	1	JGAF	
CC(=O)c1ccc(N2CCN(C(=S)SCc3ccc4nc(N)nc(N)c4c3)CC2)cc1	96928377	QCDWZDJDKIETCA-UHFFFAOYSA-N	452.609	3.337	0	1	JGAF	
CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)CN2CCN(C)CC2)[C@@H]1c1ccccc1	100102485	PIUINYIQJYRZLE-QIGHUWCUSA-N	465.594	3.116	0	1	JGAF	
C[C@H]1C[C@]2(C)CC(=O)[C@@H]1[C@@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12	137613698	WDWXQJUJLWRBDX-UYQKPMCXSA-N	474.001	3.020	0	1	JGAF	
C[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1ncc2cccnc21	143811130	OSVNOSAGCOHVNC-OAHLLOKOSA-N	458.551	3.168	0	1	JGAF	
Cn1cc(-c2cc(S(=O)(=O)NCc3cccnc3)ccc2OCC2CC2)c2cc[nH]c2c1=O	146740441	NQOYZZMMYLQLHY-UHFFFAOYSA-N	464.547	3.196	0	1	JGAF	
Cc1nc2cc(-n3ncc(C(=O)c4cc5c(NCCN6CCOCC6)cccc5[nH]4)c3N)ccc2[nH]1	149879739	NYNQETWJMMSWJX-UHFFFAOYSA-N	484.564	3.096	0	1	JGAF	
O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCN1CCOCC1)C21CC1	168417544	GXMLKKHQGPKWOT-PLACYPQZSA-N	488.426	3.055	0	1	JGAF	
CCOC(=O)[C@@H]1[C@H](c2ccc(O)c(OC)c2)c2c(c3ccccc3oc2=O)O[C@@]1(O)C(F)(F)F	169292184	IGUKRCIBRCOJRB-TVTNDZMWSA-N	480.391	3.462	0	1	JGAF	
O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC[C@@]4(CCOC4)C3)cc2)C1	169701422	VTIAMYXEPIRONC-AREMUKBSSA-N	460.534	3.252	0	1	JGAF	
COc1ccc2c(c1)c(CC(=O)N1[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3C[C@@H]31)cn2C(N)=O	205039741	KPMQAHFTFYYQQU-WVFSVQOHSA-N	498.942	3.218	0	1	JGAF	
NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2OCc2ccccc2)CC1	218681591	YMMQCIOYDSVEKE-HXUWFJFHSA-N	472.515	3.479	0	1	JGAF	
COc1ccc([C@H](C(=O)Nc2cc(F)c([Si](C)(C)C)c(F)c2)N(C)C(=O)c2cc(=O)[nH]o2)cc1	222079355	DSPIRKOGNQDWIV-HXUWFJFHSA-N	489.551	3.252	0	1	JGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@H](C)CC	299874238	BBBOAGBMCGECFL-ZPMCFJSWSA-N	493.048	3.156	0	1	JGAF	
O=c1nc(O)c(I)c(COCc2ccccc2)n1COCc1ccccc1	653843957	APSCUWZOLUYNPV-UHFFFAOYSA-N	478.286	3.445	0	1	JGAF	
C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1cccc(S(C)(=O)=O)c1	1772613183	IMSPPFSGDZGJCY-JXFKEZNVSA-N	452.573	3.460	0	1	JGAF	
COc1cc(C(=O)N[C@@H](c2nc(C(=O)N3CCC(=O)CC3)cs2)C(C)C)cc(OC)c1OC	1772620140	DXWAUHUKOUZPRT-LJQANCHMSA-N	475.567	3.101	0	1	JGAF	
CNC(=O)c1cccc(Nc2ncnc(N3CCN(Cc4ccccc4OC(F)(F)F)CC3)n2)c1	1772648503	ZYTBLFFSESQWTM-UHFFFAOYSA-N	487.486	3.196	0	1	JGAF	
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CO)c2)n1	1857641950	GJWFUQFKMMOYFI-UHFFFAOYSA-N	498.971	3.357	0	1	JGAF	
CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]23[C@H](C=CC[C@@H](C)C[C@@](C)(O)C=C[C@H]3O)[C@@H]1O	2356382265	UMHVFKLUODBPSC-MLXSJGQWSA-N	451.607	3.311	0	1	JGAF	
C[C@@H]1C=CC(=O)O[C@@H]1C=C[C@](C)(O)[C@H](C[C@H](O)C=CC=CC1CCCCC1)OP(=O)(O)O	2356716723	VVULKSCKRBKZQX-WKALQJFBSA-N	470.499	3.333	0	1	JGAF	
C[C@@H]1O[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]([C@@H](C)O)CC[C@@]43O)C2)C[C@H](O)[C@H]1O	2356764811	OONXNTUZEDPBLV-JXAVFNFGSA-N	464.643	3.303	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N1CCOCC1	4153768	ZIGBRGUTYGOGGB-IFMALSPDSA-N	470.522	3.062	0	1	JGAF	
Cc1ccc(C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1S(=O)(=O)N1CCCCC1	9665125	VFEMHNUNCWVVSM-QRFRQXIXSA-N	450.601	3.267	0	1	JGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SC(=O)CCC[n+]2ccccc2)cc1	27993975	IXUMFCSHZJTDTO-UHFFFAOYSA-O	498.606	3.150	0	1	JGAF	
CCCc1c(OC[C@@H](O)COc2ccc3c(=O)cc(C(=O)O)oc3c2)ccc(C(C)=O)c1O	39213242	CRKRSRJODGCUCD-AWEZNQCLSA-N	456.447	3.171	0	1	JGAF	
Nc1nc(N(CCN2CCN(c3ccc(F)cc3F)CC2)CC2CC2)cc2nc(-c3ccco3)nn12	40891679	UUUUCFGJWJWDEN-UHFFFAOYSA-N	494.550	3.283	0	1	JGAF	
COc1c(-c2ccc3c(c2)CC[C@@H]3CNS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C	59185289	IYTYOXLXXMKIMX-GOSISDBHSA-N	497.617	3.078	0	1	JGAF	
O=C(CN(c1nc(Cl)nc2c1ncn2[C@H]1CCCCO1)C1CC1)NCC(=O)OCc1ccccc1	64539773	FEYXQGIMOMYUJN-LJQANCHMSA-N	498.971	3.007	0	1	JGAF	
O=C(Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NC1CC1	66079843	UGGRMJUDVVTHRR-UHFFFAOYSA-N	496.995	3.097	0	1	JGAF	
CC1(C)OC[C@H]([C@H](CS(=O)(=O)c2ccc(Oc3cccc(OC(F)(F)F)c3)cc2)NC=O)O1	66122715	FLAHDLZPBKSHRJ-RBUKOAKNSA-N	489.468	3.417	0	1	JGAF	
CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CN2CCOCC2)cn1	71341862	FHIHMMBLXDSEHQ-REWPJTCUSA-N	489.611	3.483	0	1	JGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CC(C)C	82236348	KULDPIFQKUWOGI-LOSJGSFVSA-N	494.636	3.266	0	1	JGAF	
COC(=O)c1cccc2c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n(C)c12	95562431	KRAYRTWCQPSZSJ-MRXNPFEDSA-N	479.968	3.304	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccncc1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95687168	YWXSVTHBRJTWKV-GLDPYIMESA-N	496.608	3.467	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95702982	WMLNUIQLZOVXNB-YCRNBWNJSA-N	474.623	3.299	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N[C@H](C)c3ccccc3)O[C@H]1CO2	95892961	YBRLGVDHYMUGPQ-QSOCRCLWSA-N	494.592	3.476	0	1	JGAF	
O=C(NC1=N[C@H]2CCc3cc(O)ccc3[C@@H]2C1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1	100846115	HVTBHVAKSYJRJK-VBVDBJQASA-N	481.618	3.494	0	1	JGAF	
COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H]1C(=O)OC[C@@H]1[C@H]2OC(C)=O	103186010	JNLTYOJOQNFZGB-YYLLSARXSA-N	472.490	3.269	0	1	JGAF	
COC[C@@H]1[C@H]2Oc3c(c(OC)c4ccc(=O)oc4c3OC)[C@H]2[C@H]1c1cc2c(cc1OC)OCO2	200894046	RLJAWBOFZBTOPL-VSMYDVMFSA-N	468.458	3.452	0	1	JGAF	
C=Cc1ccc(C(=O)NC[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1	219906724	BOQQBTIZFWRGGE-PSXRRJEGSA-N	484.596	3.444	0	1	JGAF	
Cn1cc(CN2CCN(c3ccc4c(c3)CCN(C(=O)[C@H]3C[C@@H]3c3ccccc3)CC4)CC2)cn1	230567049	WLOFCJHITLRHMU-IZLXSDGUSA-N	469.633	3.473	0	1	JGAF	
COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3ccc(-n4cnnn4)cc3[nH]1)C(=O)OC2	586914731	AFKMOSWFPULROX-YIXHJXPBSA-N	460.494	3.353	0	1	JGAF	
CS(=O)(=O)c1ccc(C(=O)CCc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1	586924834	BEDSNECUZROWOH-UHFFFAOYSA-N	460.455	3.075	0	1	JGAF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)nc(Cl)c2[nH]1	586934665	DEBZBHKECVSITG-NSHDSACASA-N	497.813	3.372	0	1	JGAF	
O=S(=O)(NCCc1nc2c(Cl)ncnc2[nH]1)c1cc(Br)ccc1Br	586942794	KVKOIPNNJHVKCO-UHFFFAOYSA-N	495.584	3.052	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3ccc(S(N)(=O)=O)cc3[nH]2)CC1	587091418	KADSBFVCXRSLTA-UHFFFAOYSA-N	478.493	3.015	0	1	JGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(Cc5cccnc5N)[nH]c4c3)cc2)CC1	587253285	GBBBLSIRNMVDFR-UHFFFAOYSA-N	469.593	3.173	0	1	JGAF	
CCn1ccc([C@@]2(CC(=O)C(=O)OC)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1	587343443	SVEZJQSBXWKFKI-ZJSXRUAMSA-N	452.438	3.134	0	1	JGAF	
CS(=O)(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	653782781	ZSPZCUAATJGYMC-QGZVFWFLSA-N	464.551	3.464	0	1	JGAF	
CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n([C@H]2CCOC2)c(=O)n4C)c(F)n1	1772573328	YEFCFNFQLXFZGI-KRWDZBQOSA-N	465.529	3.381	0	1	JGAF	
CNC(=O)COC1=C(C)CCC(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(F)(F)O4)n2)=C1	1772600363	AJKPUNIYEMWTIL-UHFFFAOYSA-N	490.442	3.409	0	1	JGAF	
COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)O)c1C)C(=O)N2	1857646387	LUMIOKNHOOWXBE-QUYTYNJFSA-N	487.512	3.337	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)C(=C(O)OCC)[C@H]1C(=O)OCC(=O)N[C@H](C)c1ccccc1	1857743040	DCGYPZVVLZQZKO-SPLOXXLWSA-N	458.511	3.141	0	1	JGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCCN(C)C)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	13827881	PSECNRFMEKUOMX-DTFUAAJASA-N	469.534	3.498	0	1	JGAF	
O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCc1ncc[nH]1	28523678	ZUGBEEFYJHPTMF-UHFFFAOYSA-N	468.945	3.193	0	1	JGAF	
NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5ccncc5)c4)c23)CC1	28903156	DBBVLPYZSAWTHY-UHFFFAOYSA-N	453.554	3.189	0	1	JGAF	
Cc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1csc(CNC(=O)[C@H](C)N)c1	40914253	SNRLJURQHGWGCX-ZDUSSCGKSA-N	465.501	3.154	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(C)=O)[C@H](C)CO2	95687577	ZJIVHRAPWDFJSP-YYULODDRSA-N	497.592	3.300	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cncnc2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O	95711186	MXSDWDUFEFSQDV-NXMSCROESA-N	479.556	3.030	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)C(=O)c1ccccn1	95729335	QSQREDHMYBQAMR-RHGYRFJNSA-N	492.551	3.275	0	1	JGAF	
CCCC(=O)N1CC2(CCN(C(=O)NC(C)C)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	95793765	PMJWCJFWPKRPQJ-OAQYLSRUSA-N	470.614	3.314	0	1	JGAF	
Cc1cccc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)N(C)c4ccc(Br)cc4[C@@H]32)c1	95878118	ZPKPJNAVBKFXPL-NSISKUIASA-N	451.386	3.320	0	1	JGAF	
O=C(Nc1ncc(Br)s1)[C@@H]1[C@@H]2CC[C@H]([C@H]1C(=O)NC[C@@H]1CCCCN1)C21CC1	168403310	XDYRQHJULFEGIG-XNHWPECASA-N	467.433	3.155	0	1	JGAF	
Cc1cc(C(N)=O)ccc1-n1nc(C(F)(F)F)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21	169274020	NTDGELCAMOWZPO-UHFFFAOYSA-N	466.427	3.433	0	1	JGAF	
CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1	204000477	WEIBZKKRWUCXDY-LOSJGSFVSA-N	451.611	3.403	0	1	JGAF	
Cc1ccc(F)c(CNc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1Cl	205035525	AQYUSIJQYVUMQG-UUASQNMZSA-N	455.881	3.197	0	1	JGAF	
COC(=O)C1=C(CO[C@H](C(=O)O)C(F)(F)F)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1	205330755	PIBSMAUMPDYXPU-KUHUBIRLSA-N	487.431	3.007	0	1	JGAF	
COc1nc(NCCc2ccc(OC(F)F)cc2)nc(-c2cccc(S(=O)(=O)NC3CC3)c2)n1	206762473	RNWPFYYGAHWTAZ-UHFFFAOYSA-N	491.520	3.244	0	1	JGAF	
CC(=O)O[C@H]1C/C=C(/C)C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3C(C)(C)OC(C)=O)[C@]1(C)O	238782323	KQQHVEXNRNICRI-XJHIIXFZSA-N	478.582	3.259	0	1	JGAF	
CC(=O)c1ccc(OCc2cn([C@H]3CC(=O)N4C[C@@H]5CCCN6CCC[C@@H]([C@H]56)[C@H]4C3)nn2)cc1	299860637	GXGFDZCPVFOLDH-UHEBJINMSA-N	463.582	3.096	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@@H](O)c2ccccc2)N(C(=O)Cc2ccccc2OC)C1	299882158	PGKUPUOSNTXFML-SGUKYYTLSA-N	468.594	3.262	0	1	JGAF	
O=S(=O)(NCCc1nc2cc(I)cnc2[nH]1)c1c(Cl)cccc1Cl	586943336	RNAHWKUEPCPSBX-UHFFFAOYSA-N	497.145	3.390	0	1	JGAF	
COc1cc(Br)cc(C=O)c1OCc1nc2ccc(N3CCN(C)CC3)cc2[nH]1	586980633	ZBTIUSFYEUNKEX-UHFFFAOYSA-N	459.344	3.477	0	1	JGAF	
Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@]3(C2)N[C@H](C(=O)O)Cc2cccc(F)c23)cc1	962896209	LDLUJHSBVIAWEJ-JYFHCDHNSA-N	480.561	3.224	0	1	JGAF	
O=C(c1n[nH]c2c1CCN(C1COC1)C2)N1CCC(c2cccc(F)c2C(F)(F)F)CC1	1772575120	JVJPYPWJFBHHTF-UHFFFAOYSA-N	452.452	3.344	0	1	JGAF	
COc1ccc2c(c1)c(CN1CCNCC1)cn2S(=O)(=O)c1ccccc1Br	1772592963	OFZBXXDIKHYMDA-UHFFFAOYSA-N	464.385	3.055	0	1	JGAF	
COc1ccc(Cn2c(=O)c(C(=O)NCCc3ccc4c(c3)OCO4)cc3c(N)cccc32)cc1	1772632631	SVKGPOFFXQQERL-UHFFFAOYSA-N	471.513	3.342	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCCN(c3ccn4cc(-c5ccc(F)cc5)nc4n3)CC2)cc1	1857604149	GZGNETZDBPVVKC-UHFFFAOYSA-N	481.553	3.445	0	1	JGAF	
CCc1nc2ccc(C(=O)Nc3cccc(OCC(=O)N(C)C)c3)cn2c1N(CC)CCN(C)C	61907083	UJXAVQQTAODNNM-UHFFFAOYSA-N	480.613	3.004	0	3	JGAF	
CNC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccccc1)C(C)(C)C	13583093	LHJKEZJFZFRNSJ-DPULPPKLSA-N	486.701	3.258	0	1	JGAF	
Cc1cc(=O)oc2c3c(ccc12)OC(C)(C)[C@H](O)[C@@H]3OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C	26578628	HAMUAUBXXBEBGY-ZSVMJGIMSA-N	456.491	3.340	0	1	JGAF	
COc1cc(NC(C)=O)c(I)cc1C(=O)NCCCCN1C[C@H]2CC[C@@H]1C2	28702581	IEJXSWOYRBHKNQ-LSDHHAIUSA-N	485.366	3.253	0	1	JGAF	
O=C(C1CCN(c2ccncc2)CC1)N1CC[C@@H](CNS(=O)(=O)/C=C/c2ccc(Cl)s2)C1	28955946	ASCJOLCTLQNNHH-AAKUMTKESA-N	495.070	3.452	0	1	JGAF	
CC(=O)Oc1c(O)c(-c2ccc(O)cc2)c(OC(=O)C[C@H](C)O)c(O)c1-c1ccc(O)cc1	43015289	TUDASCLVGVCARU-LBPRGKRZSA-N	454.431	3.445	0	1	JGAF	biogenic,in-vitro
CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)[C@H](c2ccccc2)CN3)cc1	82209780	WABFMXKYMJXLNB-QHCPKHFHSA-N	469.545	3.479	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C	95692850	VFFXTZRIOLHXNX-OBWXTZQISA-N	484.597	3.451	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95730504	RIYOKFYBASFFQM-WEKXCRNGSA-N	467.566	3.196	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccc(F)c1)O2	95730991	OYMACNCEHZXLLK-NVQMMVJZSA-N	455.530	3.246	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cscn3)ccc2OC[C@H]2O[C@@H](CC(=O)N3CCCCC3)CC[C@H]21	95888171	XTBTWIBDCYHIOH-NQSCKRDGSA-N	498.605	3.179	0	1	JGAF	
O=C(c1ccc2nc(-c3ccccc3)oc2c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1	114832690	YMWIFLSVWKRURH-UHFFFAOYSA-N	473.558	3.234	0	1	JGAF	
CC(C)(C)C(=O)OC[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	118920047	NKDBANLKKBUYGZ-NZBJPOHWSA-N	450.616	3.250	0	1	JGAF	
CN(C(=O)c1cncs1)[C@@H]1CCCN(c2nc(Cl)nc3cc(N4CCOCC4)ccc23)C1	146707319	JUYMZRJJGJFPJP-MRXNPFEDSA-N	473.002	3.317	0	1	JGAF	
CC[C@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	169353168	VGVBIXXFDSOSQR-SQDJEMMWSA-N	495.620	3.278	0	1	JGAF	
CC(C)(C)n1nnnc1[C@@H](c1ccc2c(c1)OCO2)N1CCc2c([nH]c3ccccc23)CC1=O	210352505	JHRXMRMBPPTVTQ-HSZRJFAPSA-N	458.522	3.355	0	1	JGAF	
Cc1ccc(-c2csc(Cn3nc(CC(=O)N4CCN(C)CC4)c4ccccc4c3=O)n2)cc1	218983606	ADGTZABXTDJXDP-UHFFFAOYSA-N	473.602	3.193	0	1	JGAF	
COc1cnc(C(=O)Nc2ccc3c(c2)[C@]2(CCOC(N)=N2)c2cc(C4CC4)ncc2O3)cn1	219779954	HAZFUSNJFVXKNU-XMMPIXPASA-N	458.478	3.094	0	1	JGAF	
COc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c1	221395277	MJJFOLLPILYOIJ-RKVPGOIHSA-N	463.510	3.461	0	1	JGAF	
Cn1cc(-c2ccc(-c3c4c(nn3C)CCc3cnc(Nc5ccn(CCCO)n5)nc3-4)cc2)cn1	224945598	SAJTWQRLZVYSCP-UHFFFAOYSA-N	481.564	3.366	0	1	JGAF	
COc1cc2nc(N3CCC[C@@H]3C(=O)OC(C)(C)C)nc(N[C@H]3CCCCNC3=O)c2cc1OC	299874392	BIIQRRVVOMQLBT-FUHWJXTLSA-N	485.585	3.038	0	1	JGAF	
CC[C@H](O)CNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br	299884680	UGGJNRWCZSLIIQ-ONTRVFCTSA-N	477.355	3.445	0	1	JGAF	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)C(=O)[C@@]31C	504757582	FBNICBOQSVVXBF-UJKFCCQPSA-N	452.555	3.295	0	1	JGAF	biogenic
COc1c(Cl)cc(Cl)c(OC)c1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	587044965	YLXDEBPFOIZZOI-UHFFFAOYSA-N	479.364	3.304	0	1	JGAF	
Cn1nc(C(=O)O)c(I)c1-c1nc2c(Cl)ncc(Br)c2[nH]1	587180636	VLVVCMYHSJKANA-UHFFFAOYSA-N	482.463	3.077	0	1	JGAF	
CN1CCN(S(=O)(=O)c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)CC1	587609751	VZBWLEIQHLOZIO-WIOPSUGQSA-N	480.542	3.031	0	1	JGAF	
COC(=O)CC(CC(=O)OC)(C(C)=O)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587808564	ONIWKSXIQHYNES-WYRIXSBYSA-N	458.324	3.039	0	1	JGAF	
COc1cc(OC(C)=O)c2c(=O)c(OC)c(-c3cc(OC(C)=O)c(OC)cc3OC(C)=O)oc2c1	685935634	PETNSKJYWTZYKU-UHFFFAOYSA-N	486.429	3.262	0	1	JGAF	biogenic,in-vitro
Cc1noc(COc2cc3c(cc2[C@@H]2N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c42)OCO3)n1	962992495	KUGSJWXFPDCKDH-RBZFPXEDSA-N	479.823	3.306	0	1	JGAF	
O=C(O)c1cccc2c1CCN[C@@]21C=CN(C[C@H]2CCCO2)C(=O)[C@@H]1Cc1ccc(F)cc1	963124966	RLRKIXQSRRQQPD-BLFHIAQRSA-N	450.510	3.259	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C(F)(F)F)cn2)C[C@@H]1c1ccc(F)cc1	1772658106	RZBRCJKSIOFPRH-LJQANCHMSA-N	485.503	3.454	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@@H]2C[C@H](NC#N)c3cc(-c4nc[nH]c5nccc4-5)ccc32)cc1	1857767576	AEBJOZJYLXCLLU-LEWJYISDSA-N	460.519	3.120	0	1	JGAF	
CC(=O)O[C@@H]1O[C@H]2OC(=O)C[C@@]1(OC(C)=O)[C@@H]2[C@]1(C)CCC2=C([C@@H](O)CCC2(C)C)[C@@H]1C	2356592942	QMXQKZOKYZMRDK-NLXXJLRMSA-N	450.528	3.011	0	1	JGAF	
CCCCN[C]1NC2=C(C[C@]3(C)CC[C@H]([C@H](C)C(=O)N4CCN(C)CC4)[C@H](O)[C@@H]3[C@H]2C)S1	2356843208	YBUWIEIVDWTTMT-JWGYJUJNSA-N	463.712	3.214	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1	61945725	FSJQCDSATLDVBC-YVHKJVDXSA-N	498.455	3.241	0	3	JGAF	
CC(C)CN1C(=O)C[C@@]2(C(=O)N(C)c3ccc(NS(=O)(=O)C4CC4)cc32)[C@H]1c1ccccc1	203470112	YJIVNNXDJNZCEV-NOZRDPDXSA-N	467.591	3.435	0	3	JGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O	13819735	ZZKSWBHOVWIYTG-HKBOAZHASA-N	488.531	3.338	0	1	JGAF	
CC(=O)O[C@H]1C[C@H]([C@]2(C)CO2)[C@@H](OC(C)=O)c2oc(cc2C)[C@@H]2O[C@@]2(C)C[C@@H]2C=C1C(=O)O2	13822110	ZKPQWDXTJKFKDU-CCLSYYCNSA-N	460.479	3.005	0	1	JGAF	
CC(C)c1nc(Nc2ccnn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O	14978016	HTZWJTVTVPEQRH-RKQNLGICSA-N	469.517	3.483	0	1	JGAF	
CCOc1ccc(NC(=O)[C@H](NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(C)C)cc1	16042659	AIRXLGFIZOSAQU-IEGUWTFLSA-N	452.555	3.039	0	1	JGAF	biogenic
CC(=O)N1CCC(C(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1	27999805	CHCGFVNHRVYCBU-VWLOTQADSA-N	467.013	3.326	0	1	JGAF	
COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)cc2)cc1	28460317	XQHCATPGSUBVRY-PKTZIBPZSA-N	450.583	3.264	0	1	JGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)NC[C@H]1CC(Br)=NO1)OCc1ccccc1	32303437	FGARZQSJAHGKBO-MSOLQXFVSA-N	460.328	3.138	0	1	JGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCCN(c3ccc(C(F)(F)F)cn3)CC1)C(=O)C2	40410639	HUXYRPYXTZSLMW-FOIQADDNSA-N	459.534	3.338	0	1	JGAF	
CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OCc3ccn(C)n3)cn2)o1)C1CCCCC1	45245305	CVSFOKAFQYOYIW-QFIPXVFZSA-N	451.527	3.079	0	1	JGAF	
CN[C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1	64587556	YKABHUXQCDNVQB-FZBZCGEPSA-N	498.627	3.349	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)O[C@@H](C)C(F)(F)F)CC[C@@H](N[C@H]2CCOC[C@@H]2F)C1	66073727	AYBACIIUMAZHGP-UEMKAJQJSA-N	493.542	3.270	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CCC(F)(F)F)CC[C@@H](N[C@@H]2CCOC[C@@H]2F)C1	66073734	VOTFTZKGSDZWFG-KOBCEXLRSA-N	477.543	3.052	0	1	JGAF	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](C)CO	82208322	PIOILYPCMXZZRQ-MTNREXPMSA-N	469.582	3.327	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1	95856076	ATJIIPBEGAKQFE-JKSBSHDWSA-N	498.455	3.241	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CC1)CC31CN(Cc2ccccc2OC)C1	95867692	GPKISOQNMJYSOP-QHCPKHFHSA-N	475.589	3.235	0	1	JGAF	
CC1(C)O[C@H]2OC(=O)C=C[C@@]23[C@@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)C(=O)C[C@@H]13	96068566	ZYPFSBYGJYBBBK-QFQNSYCESA-N	468.502	3.261	0	1	JGAF	in-man
COCC(=O)N1CCC(c2nccnc2OC2CCN(c3ccc4ccccc4n3)CC2)CC1	96168873	WLOAJYHCCPURTD-UHFFFAOYSA-N	461.566	3.425	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3C[C@](c4ccc(F)cc4)(CO3)[C@H]2C/C=C\COCC(=O)O)cc1	101167298	VKCDILGBHZGOCB-RFSYMUPJSA-N	489.565	3.185	0	1	JGAF	
Cn1c(=O)c2c(CC(=O)Nc3nc(-c4cccc(Cl)c4F)cs3)cccc2n(C)c1=O	117152429	TYULVTOTCDEHCJ-UHFFFAOYSA-N	458.902	3.334	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1ccccc1Cl)C(C)C	145010546	GRROBYAGJCKXGO-JHVJFLLYSA-N	456.974	3.111	0	1	JGAF	
C[C@H]1Cc2cc(CCN3CCN(CCc4ccc5c(c4)C[C@H](C)OC5=O)CC3)ccc2C(=O)O1	148284360	MKKDFNSMCLDIPP-PMACEKPBSA-N	462.590	3.292	0	1	JGAF	
Cc1cccc(-c2[nH]c(CNC(=S)c3cccc(C(N)=O)c3)nc2-c2ccc3ncnn3c2)n1	169335934	RBPXTOJQWAMHDU-UHFFFAOYSA-N	468.546	3.054	0	1	JGAF	
COc1ccc(-c2cc3c(O)c(C(=O)NCCCC(=O)O)ncc3n(Cc3ccccc3)c2=O)cc1	169711070	LFDOGBPYQWLUNP-UHFFFAOYSA-N	487.512	3.421	0	1	JGAF	
N#Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN)CC1	218691784	SPGIFTJYQFCUFV-UHFFFAOYSA-N	474.466	3.295	0	1	JGAF	
COc1cc([C@@H]2Oc3c(O)ccc(-c4oc5cc(O)cc(O)c5c(=O)c4O)c3[C@H]2CO)ccc1O	238763471	QTUKBBWZRIDKBH-ZLOXQWCVSA-N	480.425	3.206	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1	299877228	GXMVNNBAGJHROS-VQQACCSASA-N	471.598	3.265	0	1	JGAF	
CCc1ccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1	586938608	WXXYQLLBYHUBOY-KRWDZBQOSA-N	455.989	3.233	0	1	JGAF	
CCOC(=O)[C@@H]1C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)[C@H](C(=O)OCC)CC1=O	587799857	ULAXOJDIVAJJCK-PPCJFCATSA-N	470.335	3.039	0	1	JGAF	
Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(F)cc4)[C@H]3C2)nnc1-c1ccnc(O)c1	653725017	LHVNTWQOJGSYCB-PXNSSMCTSA-N	454.575	3.415	0	1	JGAF	
C[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C(F)(F)F)n3)c2)c2cnccc21	1857627757	CNPVXZQLQCWHFA-ZDUSSCGKSA-N	472.427	3.070	0	1	JGAF	
Cc1sc(-c2ccccc2C(=O)NCCc2nn[nH]n2)cc1C(=O)Nc1nc2c(s1)CCC2	1857769830	WZMNOMAKIGQCIH-UHFFFAOYSA-N	479.591	3.407	0	1	JGAF	
CC(C)[C@H](O)CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356313428	YXZLPNDTHIUGCM-BGRJAUICSA-N	452.676	3.352	0	1	JGAF	
N[C@H](CS[C@H](C=CC=CC=CCC=CCCCCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O	2356399827	HVLRBLGTGJGVCX-HSALFYBXSA-N	469.600	3.376	0	1	JGAF	
CC(=CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)O[C@@](C)(CO)C=C3)CO	2356419238	KUZOHQFKZOINRC-RUZDIDTESA-N	452.459	3.215	0	1	JGAF	
C[C@@H]1CC2=C3C1=C[C@]1(C)C[C@H](O)[C@](C)(C[C@H](O)[C@H](O)[C@](C)(O)CO)[C@H]1[C@@H]3CCC2=CBr	2356430682	YYAQDQSNICELJC-FFPWAJCLSA-N	497.470	3.200	0	1	JGAF	
CCC(C)=CC(=O)O[C@@H]1C(=O)[C@H](O)[C@@]2(C)CC[C@@H](O2)C(C)(C)C=C[C@H](C)C(=O)[C@H](O)C[C@H]1C	2356488553	QYBXOOVCAISOJS-VZNZERABSA-N	464.599	3.311	0	1	JGAF	
COc1cc(C(=O)NC2C[C@@H]3CCC[C@H](C2)N3CC(=O)Nc2ccccc2)cc(OC)c1OC	4375624	GBPZEGDRVCGMTG-SEJPIABJSA-N	467.566	3.466	0	3	JGAF	
O=C(Nc1ccncc1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12	3955529	MNXZYOCBOZCXRV-UHFFFAOYSA-N	499.502	3.122	0	1	JGAF	
CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O	4075566	SPCJYBGHXYUGKL-JCTONOIOSA-N	464.566	3.028	0	1	JGAF	
COc1cc2c(cc1OC)CN(C(=O)CCN1CCC[C@@H](Oc3ccc4c(c3)OCO4)C1)CC2	26829566	MODBUKOBPMZQSG-OAQYLSRUSA-N	468.550	3.251	0	1	JGAF	
O=C(O)C[C@@H](c1ccc2c(c1)OCO2)C1CCN(C(=O)Cc2ccc3c(n2)NCCC3)CC1	28383137	HSMQBZPQSRBQMS-HXUWFJFHSA-N	451.523	3.208	0	1	JGAF	
CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(C)ccc1c2C[n+]1ccccc1	29127396	YIPCFOUTZWRFND-MUUNZHRXSA-N	468.533	3.114	0	1	JGAF	
COc1ccc2ncc(F)c(CCN3CC[C@@H](CNCc4cc5c(cn4)OCS5)C3)c2n1	45334738	KPYAYPOLIYEFMN-HNNXBMFYSA-N	455.559	3.269	0	1	JGAF	
Nc1nccc(-c2ccc3nc([C@@H]4COc5ccc(C(=O)CCN6CCOCC6)cc5C4)[nH]c3c2)n1	49069883	PMGOPQPJDMOMKL-FQEVSTJZSA-N	484.560	3.226	0	1	JGAF	
CNCCNCc1cc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)ccc1C	49110666	WTCATQDTNBNAPE-UHFFFAOYSA-N	475.515	3.447	0	1	JGAF	
COc1ccccc1NC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3OC)c(N)n2)CC1	72175646	GIOQCQYPFJAYFA-UHFFFAOYSA-N	476.537	3.415	0	1	JGAF	
O=C(N[C@@H](CSCc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1coc(-c2cccs2)n1	82084507	WPBASDBSFRIJLO-MJGOQNOKSA-N	498.630	3.220	0	1	JGAF	
O=C(N[C@H](CSCc1ccccc1)C(=O)N1CCCNCC1)c1coc(-c2cccs2)n1	82084609	VJFMUCXGKQQTML-LJQANCHMSA-N	470.620	3.257	0	1	JGAF	
CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CC(O)C2)Oc2ncc(CC(C)(C)C)cc21	84652293	WRMXZVCISFLWNB-SAHVEFSUSA-N	499.627	3.224	0	1	JGAF	
C[C@H](NC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1	95901672	ISBRQPNQXSURAN-DDMNXORRSA-N	494.588	3.314	0	1	JGAF	
CC(C)C[C@H](NC(=O)c1cc([C@@H](O)CO)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O	113663298	WCGDNELPPXFVAW-UPVQGACJSA-N	481.524	3.336	0	1	JGAF	
CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(NS(=O)(=O)c4ccc(Cl)cc4)cc23)CC[C@@]1(C)O	146080916	XWMFFRNMXBNADT-XMSQKQJNSA-N	492.001	3.239	0	1	JGAF	
Cc1ccc(C(=O)n2nc(C(C)(C)C)cc2N)cc1Nc1ncnc2cnc(N[C@@H]3CCOC3)nc12	148256910	HVTHGLBAYCCUPT-MRXNPFEDSA-N	487.568	3.437	0	1	JGAF	
CCOC(=O)[C@@H](Cc1ccccc1)N1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1	169305895	AYKOMEHZHIOCJW-HXUWFJFHSA-N	487.988	3.382	0	1	JGAF	
NC1=N[C@](CF)(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)cc(Cl)c2F)[C@H]2C[C@H]2O1	226058200	ULUPDFZWAIOSAT-ZWRLQWNWSA-N	491.804	3.361	0	1	JGAF	
CC(=O)Nc1nc(C)c(S(=O)(=O)N(C)[C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)s1	261081110	BRLHTCYEDPONCO-LSBZLQRGSA-N	486.610	3.437	0	1	JGAF	
COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1cccc(C2(O)COC2)c1	261133532	LQEVHZHRRKDEMK-NRFANRHFSA-N	462.502	3.229	0	1	JGAF	
COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NC[C@H](C)O)cc1OC	299873967	AQESADXKHBFEER-XAUMDUMWSA-N	483.005	3.034	0	1	JGAF	
CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2cccc([N+](=O)[O-])c2)C1	299886997	YDRPNCSCYLWBEL-ZHALLVOQSA-N	480.569	3.404	0	1	JGAF	
O=C(c1cccc(F)c1-c1cccnn1)N1[C@H]2CC[C@H]1[C@@H](N=c1cnc(C(F)(F)F)c[nH]1)C2	473179239	AWMNSWGMTOKITQ-ZLIFDBKOSA-N	458.419	3.371	0	1	JGAF	
COc1ccc(Cc2nc3cc(Br)cc(F)c3[nH]2)cc1S(=O)(=O)N1CCOCC1	586956778	HZVOXDYKYFWVBM-UHFFFAOYSA-N	484.347	3.085	0	1	JGAF	
O=C(O)[C@H]1[C@@H](c2nc3c(O)nc(O)nc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl	587010349	JIGSMUBPWHYEPT-CMGYMVJLSA-N	494.933	3.394	0	1	JGAF	
CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc1	587039515	FYSWEWWYDXTURD-IBGZPJMESA-N	460.581	3.100	0	1	JGAF	
O=C(O)c1nn(Cc2nc3ccc(Br)c(F)c3[nH]2)cc1I	587185317	KQPRRBOESKTMQN-UHFFFAOYSA-N	465.020	3.012	0	1	JGAF	
COc1ccc2c(c1OC)[C@](CCN1C(=O)c3ccccc3C1=O)(CC(C)=O)N(C)[C@@H](C)C2	962576352	WTICIWHXMXPFHB-QMTYFTJSSA-N	450.535	3.441	0	1	JGAF	
CCOC(=O)C(=O)C[C@]1(c2ccccc2F)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962660201	GKCVYHXXHPHKHU-CLJLJLNGSA-N	464.493	3.238	0	1	JGAF	
CCOC(=O)[C@@]1(c2cccc(OC(C)=O)c2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21	962673573	UXYJHAXGFGFSSI-IZZNHLLZSA-N	462.502	3.065	0	1	JGAF	
Cc1noc(COc2cc3c(cc2[C@@H]2N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c42)OCO3)n1	962992500	KUGSJWXFPDCKDH-XCLFUZPHSA-N	479.823	3.306	0	1	JGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1c1cccc(-n2ccnc2)c1	963688798	WDADXJLXETXELM-KKUQBAQOSA-N	482.540	3.075	0	1	JGAF	
COC(=O)CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21	1772580506	MINYCOUUSMPSIG-SXWKCWPCSA-N	468.425	3.239	0	1	JGAF	
CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C4\NC(=S)N(C(C)C)C4=O)cc3)c(F)c2)C(=O)O1	1857610100	KYVDGYISDKHDKM-QSLAWHRQSA-N	496.564	3.420	0	1	JGAF	
CCN(CC)C(=O)[C@H]1CCC[C@H](NC(=O)c2c(-c3ccccc3)noc2C)CN(C)C(=O)C1	2356401433	DXXAPAIMGBWIHY-PMACEKPBSA-N	454.571	3.265	0	1	JGAF	
OC[C@@H]1[C@H](O)C[C@@H](NCC2CCOCC2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1	2356446021	VZHXCSODBHFPGG-CIAFKFPVSA-N	465.516	3.079	0	1	JGAF	
CCOC(=O)N1CCC(n2c(SCC(=O)NCc3ccco3)nc3ccsc3c2=O)CC1	4104165	AFNYBHPNLRFRNZ-UHFFFAOYSA-N	476.580	3.253	0	3	JGAF	
COc1ccc2onc(N3CCN(CCCCNC(=O)c4cc(-c5ccco5)[nH]n4)CC3)c2c1	13679104	MQCABDUKZLMPQP-UHFFFAOYSA-N	464.526	3.152	0	1	JGAF	
COc1ccc([C@@H]2N[C@@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]32)c(OC)c1	20138036	KKJFLNXICLTRFA-IMIIHFCZSA-N	482.533	3.032	0	1	JGAF	
O=C(O)c1cn(C2CC2)c2c(OC(F)F)c(N3CCN(c4ccccn4)CC3)c(F)cc2c1=O	26835016	AVSJOAGBKLJMBP-UHFFFAOYSA-N	474.439	3.497	0	1	JGAF	
COC(=O)[C@@H](NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)cc1)c1cccc(O)c1	26981666	WWFSHECOCHXHLH-FQEVSTJZSA-N	490.541	3.315	0	1	JGAF	
CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(N)cc2CN1	29134370	AWOCJMIHEYWOBI-VMGNSXQWSA-N	464.654	3.429	0	1	JGAF	
CC(=O)N1CCN(C(=O)c2cccc(Cc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1	36184867	ZJRLORBIIUEFCY-UHFFFAOYSA-N	491.617	3.357	0	1	JGAF	
CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(C)cc2C1=O	82167191	AQINDCSJXBGXEO-PRSVDJLGSA-N	484.641	3.123	0	1	JGAF	
CCOC(=O)N1CCC(NC(=O)[C@H](CCSC)Nc2nc(-c3cc(O)cc(O)c3)cs2)CC1	82194074	VLYUSKSAMZAHBV-SFHVURJKSA-N	494.639	3.492	0	1	JGAF	
O=C1C(=O)N(Cc2cnnn2CCNc2ccnc3cc(Cl)ccc23)c2ccc(F)cc21	95586086	CUBXJTKWLDADHQ-UHFFFAOYSA-N	450.861	3.460	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@H]1C	95692805	FNBLPFIHIJQMKK-PNCHPQGNSA-N	488.629	3.349	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)Oc2ncc(C3=CCCCC3)cc2C1=O	95699749	ZGQISZBVCMDRCA-YDIMBITNSA-N	485.625	3.144	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)C(=O)c1cccnc1	95702728	MZPCZFQZQMNBFI-LLJLJFOGSA-N	492.551	3.275	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cccnc1	95726004	LYKFDIUJRNHLAT-XLNZFTOWSA-N	499.633	3.190	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95730325	UDSHYHUEGCAODY-NJNPRVFISA-N	479.643	3.074	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCCC1)CC31CN(C(=O)CC2CC2)C1	95796676	BNKASBYUNURLAO-JOCHJYFZSA-N	465.594	3.133	0	1	JGAF	
COc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(-c5cccnc5)cc4)[C@@H]3C2)c1	95875485	ZNJPETLGTWUMNC-VJGNERBWSA-N	493.629	3.371	0	1	JGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccc(Cl)cc1	95887805	VYCGBAYEGCCJIH-SCDRESIJSA-N	494.966	3.434	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)Nc3ccccc3)O[C@H]1CO2	95888431	NKUSEJOADMVQCK-DWLFOUALSA-N	466.538	3.237	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCC1CC1	95899316	ZVXDGCNXWXNHJN-YWWGLXIYSA-N	457.571	3.052	0	1	JGAF	
O=C(C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)[C@@H](O)C(F)(F)F	100636992	BPOJEFGAHAZUDD-LLGFUMIMSA-N	455.521	3.217	0	1	JGAF	
Cc1cccc(F)c1-c1nc(C(=O)Nc2cnn(C)c2[C@@H]2CC[C@@H](N)[C@@H](F)CO2)c(N)s1	216888504	KSNGZNHOSAMFBI-GUTXKFCHSA-N	462.526	3.343	0	1	JGAF	
O=C(O)[C@@H]1Cc2cccc(F)c2[C@H](c2ccc(OC3=NS(=O)(=O)c4ccccc43)cc2)N1	962901621	JWLSXGDIEXEJAX-RXVVDRJESA-N	452.463	3.042	0	1	JGAF	
COc1cc([C@@H]2O[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](OC)[C@@H]2OC)cc(OC)c1O	2356388941	ZEFPDKIBPUPSFT-KKSHJYNMSA-N	450.484	3.278	0	1	JGAF	
COc1cc([C@H]2OC[C@@H]3[C@@H]2C(=O)O[C@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	2356585889	FOHDLKIPCXMQAD-AKQDLLBKSA-N	460.479	3.340	0	1	JGAF	
CC(=O)CCCCCCCCCCCCC[C@H](CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O	2356838861	MEAJUUJYPAPHKC-LSLXWZMWSA-N	460.608	3.334	0	1	JGAF	
CCn1cc(C(=O)N2CCc3ccccc32)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21	8828491	KNMAWZKDFIZAOV-UHFFFAOYSA-N	451.548	3.009	0	3	JGAF	
CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3cccc(C)c3)C(=O)[C@]12C	61959550	VFIXMNNTMUYHEG-XYHMEGALSA-N	450.491	3.474	0	3	JGAF	
C[C@H](O)[C@@H]1CN2CCc3ccc(N4CCOCC4)cc3[C@@H]2C[C@@H]1N(C)C(=O)c1ccccc1F	203467177	SISFXKZITIDPCK-YXYVBFQVSA-N	467.585	3.103	0	3	JGAF	
O=C(NCCOCCO)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F	4205732	GFECOISYMCGVKA-PKOBYXMFSA-N	485.737	3.459	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1	4296375	IIQIOTOTSXMERN-CBQOVEMMSA-N	471.941	3.234	0	1	JGAF	
CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2OC(F)(F)F)CC1	13764526	YJFIAQMOQRSFTJ-UHFFFAOYSA-N	451.493	3.306	0	1	JGAF	
CC(C)(C)NC(=O)[C@H]1N(C(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](N)Cc2ccccc2)CSC1(C)C	26655960	FQSQKQDPKNNBHG-FDFHNCONSA-N	497.661	3.377	0	1	JGAF	
CN1CCN(C(=N)/C=C/c2ccc(-c3cn4cc(/C=C/C(=N)N5CCN(C)CC5)ccc4n3)cc2)CC1	27436113	GZSRIFDIFVLLGI-GWWXXWRPSA-N	496.663	3.477	0	1	JGAF	
COc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Nc2ccc(C)cc2)CC1	40937287	RKKZUPKGLDXYCX-JOCHJYFZSA-N	475.593	3.055	0	1	JGAF	
C[C@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CCO	44431403	AKZQHZDCJDFVJI-PVBAKXDZSA-N	450.660	3.129	0	1	JGAF	
Cc1cc(C)cc(Oc2c(CN3CCC[C@H](C(N)=O)C3)c(C)[nH]c(=O)c2I)c1	45253041	YLEJVLVLSDVDES-HNNXBMFYSA-N	495.361	3.394	0	1	JGAF	
CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5	60027380	XGZZHZMWIXFATA-RGCGGUOHSA-N	476.573	3.090	0	1	JGAF	
COc1ccc(CNc2nc(NCCCN3CCN(C)CC3)nc3cc(OC)c(OC)cc23)cc1	82126623	QDXWMYQAMCVGLQ-UHFFFAOYSA-N	480.613	3.317	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NC[C@H](C)O)c1	82220443	MRTCLSFCVQNRTN-OEOAZWSVSA-N	498.620	3.298	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)c2ccccn2)C[C@H]1C	95686790	LNJYZEGHPUAFBW-NXMSCROESA-N	494.592	3.077	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2ccncc2)C[C@H]1C	95689272	BIISFJSDUGYLNA-GGUMNFRJSA-N	454.571	3.046	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN[C@@H](C)CO3)c1	95693597	OOHQDHOXZWVAAU-SAHWJRBASA-N	455.555	3.041	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccn2)Oc2cc(-c3ccncc3)ccc2S1(=O)=O	95700539	VUPJLSTYSYUBOU-OHUGHZGNSA-N	496.633	3.044	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)CC1CCOCC1	95731510	IPGCYDACBMVSLM-OSWQYVSFSA-N	485.600	3.466	0	1	JGAF	
Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@H]1CO	95908102	PLXQZJRBLQQGKU-QGTPRVQTSA-N	485.368	3.335	0	1	JGAF	
O=C(c1nn(C2CCC(F)(F)CC2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1	112940399	ULDRLGOGVDLJIJ-UHFFFAOYSA-N	451.495	3.060	0	1	JGAF	
CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2[C@H](O)C2CC2)n2c1COCC2)c1ccccc1	146101495	VAAIAQRIKWGWTK-PQNGQFLHSA-N	451.567	3.275	0	1	JGAF	
COC(=O)c1ccc([C@@H](CN2CCC2)N2CCN(c3ncnc(N)c3-c3ccc(F)cc3)CC2)cc1	219093726	KXPWJZHCAWPZJK-HSZRJFAPSA-N	490.583	3.221	0	1	JGAF	
COc1ccc(COc2ccc(Cn3cnc4cc(N5CCN(C)CC5)cnc43)cc2OC)cn1	473215310	IIJKGBMUSGQZJO-UHFFFAOYSA-N	474.565	3.223	0	1	JGAF	
CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587581547	HXZASFHJJBJNJD-AJTFRIOCSA-N	487.464	3.342	0	1	JGAF	
CN1CCN(S(=O)(=O)c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)CC1	587609743	VZBWLEIQHLOZIO-DHLKQENFSA-N	480.542	3.031	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(=O)(=O)NCCCC(=O)O)cc2)N1	587840897	OALPPDHGTRJCBL-YUNKPMOVSA-N	485.375	3.355	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc2)N1	587842268	TXPHBZXEWVVZAY-HTGLOVNISA-N	485.375	3.137	0	1	JGAF	
CCOC(=O)COc1ccc([C@@H]2NCC3(CCOCC3)c3cc(OC)c(OC)cc32)cc1OC	963189634	PRDQLFCMRGZWJW-VWLOTQADSA-N	471.550	3.395	0	1	JGAF	
C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccc(OC(F)(F)F)cc2)no1	1772572318	VFQOXIRRHLWYFA-WDMOLILDSA-N	480.403	3.304	0	1	JGAF	
CNCCN1C(=O)[C@]2(CC(=O)Nc3c2nnn3[C@@H](C)c2ccc(Cl)cc2)c2cc(Cl)ccc21	1857538826	QYIKAVRZYSUVEO-ZAMGYDSWSA-N	485.375	3.389	0	1	JGAF	
COc1c2c(cc3oc(CO)c(Cc4ccc(NO)cc4)c(=O)c13)O[C@@H]1[C@H]2CCC[C@@]1(C)O	2356318428	PGQXBIPXKQBOKJ-WOMWNREXSA-N	453.491	3.465	0	1	JGAF	
C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@H](C)[C@H]2[C@@H]1O	2356319867	MDPLNLJDKUPMJM-SRKMUINOSA-N	456.627	3.032	0	1	JGAF	
CC[C@H](Cc1ccc(O)c(OC)c1)[C@H](C[C@@H](O)CCc1cc(OC)c(O)c(OC)c1)OCO	2356370997	VUXBCOAUGHSCJA-DYXWJJEUSA-N	464.555	3.411	0	1	JGAF	
C[C@@H](CC[C@H](O)[C@H](C)CO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356630127	CPKBPCHJXMSTOE-FUCFMDTDSA-N	452.676	3.353	0	1	JGAF	
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc3ccccc23)C(=O)N2CCCCC2)c1	3834143	SFYGGBIILXMJDK-QFIPXVFZSA-N	464.591	3.026	0	1	JGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)[C@H]3CCCC4(C3)OCCO4)cc2)cc1	29565085	KVNBSMBKXVJFRN-RXVVDRJESA-N	461.536	3.027	0	1	JGAF	
CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]432)[C@@]1(C)/C=C/C(=O)O	31768645	GUIYORVNNIUEBH-LJHARGAWSA-N	472.534	3.445	0	1	JGAF	biogenic,in-vitro
COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(C)=O)C[C@H]1c1ccccc1	66032036	JATRHWFLYQWVOP-PMACEKPBSA-N	474.487	3.184	0	1	JGAF	
CC(C)C[C@H]1C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)[C@@H](O)N1C(=O)OCc1ccccc1	82065480	GKRQLFQVPROFPM-IRFCIJBXSA-N	463.575	3.162	0	1	JGAF	
Cc1ncsc1CCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)[C@H](c1ccccc1)CN2	82208588	IAYHYAXQKYRXKX-FQEVSTJZSA-N	475.574	3.350	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)C(=O)c1cccnc1	95702729	MZPCZFQZQMNBFI-GGUMNFRJSA-N	492.551	3.275	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95714052	IKVULUNCDIOLOS-ZUTBHKGPSA-N	486.634	3.189	0	1	JGAF	
CC[C@]1(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)CCCN1S(=O)(=O)c1cccc2cccnc12	101543927	MLESUAMUQMNOHS-JCVOWGIVSA-N	483.634	3.224	0	1	JGAF	
CC(C)n1c(=O)c(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCN2CCOCC2)cc2ccccc21	101785136	DFERKDOBDPAYJI-NUNAXRQHSA-N	466.626	3.030	0	1	JGAF	
CC(=O)OC/C=C(\COC(C)=O)[C@H](C[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@@]2(O)CO)OC(C)=O	103292492	PWSPNYARWLOBKT-DDTFQBLCSA-N	482.614	3.327	0	1	JGAF	
CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2ccc(N3CCOCC3)nc2)cn1	144704014	LJDGUSFBONSVGJ-UHFFFAOYSA-N	461.526	3.451	0	1	JGAF	
O=c1cc(-c2ccnc(NC3CCOCC3)n2)c(F)cn1[C@H](CO)c1ccc(Cl)c(F)c1	144798378	FDLYAVNIMZVGOU-HXUWFJFHSA-N	462.884	3.410	0	1	JGAF	
C[C@@H](Oc1cc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)cc2ncccc12)[C@H]1CNC(=O)C1	147819494	CLOIPKGMRLHWQX-XMSQKQJNSA-N	458.562	3.193	0	1	JGAF	
COCCN(CCOC)C(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1	168439131	NJFLNLFZDNOUJP-MTQWCTHYSA-N	477.399	3.337	0	1	JGAF	
CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)[C@@H]4CCS(=O)(=O)C4)c3)n[nH]c2C1	299851460	GQHAHPQLCBBLDS-VGOFRKELSA-N	467.595	3.398	0	1	JGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(Cl)c(F)cc4[nH]3)c2c1)N1CCOCC1	586957690	DJRHVVLLUVOBIP-UHFFFAOYSA-N	462.890	3.297	0	1	JGAF	
O=S(=O)(c1ccc2[nH]c(-c3n[nH]c4cc(OC(F)(F)F)ccc34)nc2c1)N1CCOCC1	587126669	FHWWNJKLFZCILV-UHFFFAOYSA-N	467.429	3.026	0	1	JGAF	
COc1cc2c3c(c1)O[C@@](c1ccc(Br)cc1)([C@@H](C)NC(=O)CCC(=O)O)[C@@H](C2)C3=O	587420615	YJMVJTXSWZPIOI-VKXQYLOKSA-N	488.334	3.470	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2[nH]c(C)c(C(=O)OC)c2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587592927	ZKGWQDVQFYHIKX-IBVKSMDESA-N	493.468	3.113	0	1	JGAF	
COc1cc2c(cc1OC)[C@@](C)(CC(=O)NCc1ccco1)N(C(=O)c1ccccc1N)CC2	963147438	XWLVLGVPCFNCTF-AREMUKBSSA-N	463.534	3.499	0	1	JGAF	
CCc1cnc(N2CCC(n3nnc4cc(-c5ccc(S(C)(=O)=O)cc5F)ncc43)CC2)nc1	1772623975	JICRDTKISVRHPA-UHFFFAOYSA-N	481.557	3.230	0	1	JGAF	
NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Cl)nc(Nc3ccc(Cl)cc3)n2)cc1	1857598814	ODRSQSHLRTWKOQ-UHFFFAOYSA-N	454.299	3.213	0	1	JGAF	
COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)C(F)(F)F)C4)cc(C)nn23)cc1OC	1911584942	WMOXMYJWXKLEAB-OAHLLOKOSA-N	463.460	3.288	0	1	JGAF	
C[C@@H]1O[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]([C@H](C)O)CC[C@@]43O)C2)C[C@H](O)[C@@H]1O	2356764812	OONXNTUZEDPBLV-PBOLHFHTSA-N	464.643	3.303	0	1	JGAF	
CCNCCOc1cc([C@@H]2C[C@H](O)C[C@@H](CCc3ccc(O)c(OC)c3)O2)cc(OC)c1O	2356769453	FTURYSMWOFDXKT-SBHAEUEKSA-N	461.555	3.317	0	1	JGAF	
C[C@H](O)CCCCCCCCCCCCC[C@H](CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O	2356825086	HBVOFRPVBQZAOZ-NUYYOCDESA-N	462.624	3.126	0	1	JGAF	
COc1ccc(CN2C(=O)[C@H](CC(=O)NCc3cccs3)CC(C(=O)N(C)C)=C2C)cc1	61923377	VINURLYOGDGKKU-SFHVURJKSA-N	455.580	3.174	0	3	JGAF	
NCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NN1CCC(Cc2ccccc2)CC1	26181618	VUYFAMFIIFAPOD-SANMLTNESA-N	490.652	3.103	0	1	JGAF	
C[C@@H]1C[C@@H]2[C@H]3CCC4=Cc5c(cnn5-c5cccnc5F)C[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO	27625314	FVNYHVCYUWRLOS-NNWQCPQASA-N	495.595	3.098	0	1	JGAF	
CC(=O)NC[C@H]1CN(c2ccc(/C=C/CCCNC(=O)CCc3cccnc3)c(F)c2)C(=O)O1	40422941	CPYAZHZOZBYQTJ-RJOTYRNVSA-N	468.529	3.224	0	1	JGAF	
CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	42878576	XGZZHZMWIXFATA-QHDQMWQDSA-N	476.573	3.090	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCCC2)CC[C@@H](N[C@@H]2CCOC[C@H]2F)C1	66074973	KSGBTFMNFMXQIG-WSCOWDHUSA-N	463.638	3.290	0	1	JGAF	
COc1ccc(Cl)cc1-c1nn(CC(=O)N2CC=CCC2)cc1NC(=O)c1cnn2cccnc12	68248268	BGASWXPPHGCMFI-UHFFFAOYSA-N	491.939	3.296	0	1	JGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)O)co2)cc1	82070970	YJEOLMGNUNAMLZ-IBGZPJMESA-N	463.556	3.311	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)CNC(=O)OCc2ccccc2)C1	82200303	OUNATQRIDWDLER-DNQXCXABSA-N	499.583	3.197	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCO)N(C(=O)c3cccc(Oc4ccccc4)c3)C2)c1	82213992	NMDHXIZKTAIMFE-CLJLJLNGSA-N	490.556	3.396	0	1	JGAF	
CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NCCCO	84633849	KOIMCUUFJKMCIR-UHFFFAOYSA-N	459.631	3.095	0	1	JGAF	
Cc1ccccc1NC(=O)NCCNC[C@H](O)COc1ccc(OCCOC2CCCC2)cc1	95603583	BQAXCHFTUKNDET-NRFANRHFSA-N	471.598	3.484	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95730893	UDSHYHUEGCAODY-JBYIUTFZSA-N	479.643	3.074	0	1	JGAF	
CC(C)(Oc1ccccc1OC(F)(F)F)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](S(N)(=O)=O)(C3)C2	101102587	KBPAWKAPWANKIO-WBOOIFLYSA-N	476.517	3.095	0	1	JGAF	
CC(=O)O[C@@H]1O[C@H](c2ccoc2)C[C@@]12[C@H]1CCC[C@@]3(CO[C@@H](C)O3)[C@H]1C(=O)[C@H](OC(C)=O)[C@H]2C	103290445	PUGVBURXSMTJJG-XADGQPHSSA-N	476.522	3.315	0	1	JGAF	
CC1(C)C[C@H](Nc2cc(O[C@H]3C[C@H](O)[C@H](COS(N)(=O)=O)C3)ccn2)c2ccc(Cl)cc21	114582879	NLVWAWPOFPZCID-MVHCQYFOSA-N	482.002	3.308	0	1	JGAF	
Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2cc(C(=O)O)[nH]c2c1=O	146668382	WUHSWYDCMKHYRT-UHFFFAOYSA-N	453.476	3.396	0	1	JGAF	
CCOC(=O)[C@@H]1[C@@H](c2ccc(O)cc2)c2c(c3ccccc3oc2=O)O[C@@]1(O)C(F)(F)F	169291813	KUTHXJAISVWRNU-HZUJVAHNSA-N	450.365	3.453	0	1	JGAF	
COc1c(OCC(C)(F)F)ncnc1N1CC[C@@H](Oc2ccc([C@H](C)NC(C)=O)cc2)C1	261071626	AFAHINZPJXCWNQ-KBXCAEBGSA-N	450.486	3.374	0	1	JGAF	
NC1=N[C@](c2cccc(-c3cnc[n+]([O-])c3)c2)(c2cc[n+]([O-])c(C(F)F)c2)c2cccc(F)c21	299854181	VMSPWHMGQBHTLB-XMMPIXPASA-N	463.419	3.103	0	1	JGAF	
Nc1nccc2nc(-c3cc(I)ccc3I)[nH]c12	587179509	YTSHKIQTQFSEEK-UHFFFAOYSA-N	462.032	3.416	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(O)nc(=O)n(Cc3ccccc3)c2N)N1	587755540	AUBBWHFXOXUWFK-VOJFVSQTSA-N	459.319	3.105	0	1	JGAF	
Cc1nn(C)cc1[C@@]1(CCN2CCOCC2)N[C@H](C)Cc2cc(Br)c(F)cc21	587756481	LOVUCLRDGACGPA-SZNDQCEHSA-N	451.384	3.130	0	1	JGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4[nH]c(/C=C/C=C\C(=O)O)nc4c3)cc2)CC1	587968722	OQDPQZIMFAZCRR-HZDAAVBUSA-N	459.550	3.259	0	1	JGAF	
COc1cc(OC)c2c(=O)c(OC)c(-c3cc(OC(C)=O)c(OC)cc3OC(C)=O)oc2c1	685935632	NPQYQXBHJOFWJC-UHFFFAOYSA-N	458.419	3.345	0	1	JGAF	biogenic,in-vitro
Nc1cc(C2(c3ccc(O)c(N)c3)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)ccc1O	962634540	KFYCFVYCYTUSJF-MRXNPFEDSA-N	475.423	3.052	0	1	JGAF	
CCOC(=O)c1[nH]c2c(c1Br)CCC[C@]21N[C@H](C(=O)O)Cc2cccc(F)c21	962894115	HWKPSKMJAOJHIN-RNODOKPDSA-N	451.292	3.272	0	1	JGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@]2(CCCc3ccccc3C2)N1	963701624	HTZAYWQIXGBMAS-ZEZDXWPOSA-N	470.569	3.493	0	1	JGAF	
NS(=O)(=O)Oc1ccc2cc(-c3ccc(NC(=O)Cc4ccccc4)cc3)c(=O)oc2c1	1772624970	JJWODHDNRDMQMX-UHFFFAOYSA-N	450.472	3.224	0	1	JGAF	
C[C@H](Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O)c1cnc[nH]c1=N	1857558739	VFIAODXYVWYJJZ-CJWZRXCZSA-N	469.292	3.302	0	1	JGAF	
O[C@@H]1CC[C@@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)O[C@@H]1CNCc1ccccc1F	2356291580	YHIQKBRSVNVNGM-HNPKZYAISA-N	494.611	3.377	0	1	JGAF	
CC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@H]2CC(=O)N1CCC(C)CC1	2356320751	IFOSVYYIRGDWTF-SGVTYTJESA-N	463.644	3.166	0	1	JGAF	
COc1ccc(-c2noc([C@@H](C)O)c2C(=O)N2CCN(Cc3ccccc3)CC2)cc1OC	2356523330	NGBWQVROSRUHCT-QGZVFWFLSA-N	451.523	3.370	0	1	JGAF	
CC1=CC(=O)OC1=C[C@H](O)[C@](C)(O)CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@](C)(C(=O)O)CCC[C@@]12C	2356670054	YHWTVTZOKPMZJZ-KJELQNTQSA-N	450.572	3.324	0	1	JGAF	
Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(CC(=O)NC2CCCC2)c2cccc(C)c2C)cc1	4354780	LCAGIDLJWBTJEO-UUWRZZSWSA-N	483.634	3.391	0	3	JGAF	
C[C@@H]1C=C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)O[C@H](OCc2ccc(CO)cc2)C1	12482795	JZCIMIAKPUAGPL-BCHFMIIMSA-N	480.561	3.035	0	3	JGAF	
C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C	13657495	LYCSQYGDKXPKPY-AWEZNQCLSA-N	487.557	3.147	0	3	JGAF	
COc1cccc(NC(=O)Cn2c(=O)ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)c1	8600966	IKALBSWWQLDHOO-UHFFFAOYSA-N	469.563	3.069	0	1	JGAF	
CCN(Cc1ccc2ncnc(SC)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1	28108676	JOFMQBUKIHBPLY-HXUWFJFHSA-N	482.562	3.426	0	1	JGAF	
CCCCOC(=O)[C@@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2[C@H](O)[C@H]1CO)OCO3	29207516	CMBVCNBQKGLBQI-JDGBCZCZSA-N	488.533	3.188	0	1	JGAF	
CC[C@@H](C)CCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@H](O)CO	38564718	DIGHTWUQPWHBPG-VAMGGRTRSA-N	470.540	3.324	0	1	JGAF	in-vitro
CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	40420881	XNAXOXVMRWBOSY-YDLVXVFUSA-N	460.574	3.384	0	1	JGAF	
COc1cccc(-c2cn3cc(OCCCN4CCCCC4)cc3c(=O)n2CC(=O)NC2CC2)c1	58592703	YIZPAWCFKDQXBA-UHFFFAOYSA-N	478.593	3.310	0	1	JGAF	
Cc1nc(Nc2ccccc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1	84596997	PRYLYWMXXXWSOZ-NVGWVTIJSA-N	463.563	3.320	0	1	JGAF	
C=CC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(C(=O)OCc3ccccc3)CC2)cc1	84739223	HBSBXYQAOQSDOH-UHFFFAOYSA-N	457.552	3.138	0	1	JGAF	
NCCC[C@H](N[C@H](CNC(=O)NCc1ccccc1)Cc1ccccc1)C(=O)NCc1ccccc1	95566026	FOIGWEJVAIVFLX-SVBPBHIXSA-N	487.648	3.111	0	1	JGAF	
FCCOCCOCCOc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	95594236	VBSQOCGEYJUSBA-UHFFFAOYSA-N	460.546	3.115	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2ccncc2)C[C@H]1C	95679460	PFULQBXIWBNOGO-RRQZXNHTSA-N	480.609	3.436	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C	95679591	QLLXIIGSIJZOMW-IEGUWTFLSA-N	488.629	3.349	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)CC1CCOCC1	95730840	WLSSZJWPMNLWIC-UMEGOILYSA-N	492.682	3.381	0	1	JGAF	
CCCNC(=O)N1CC2(CN(C(=O)c3cccc(F)c3)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO	95865514	CCKTUPZHSXYMLX-OAQYLSRUSA-N	480.540	3.178	0	1	JGAF	
CC1=C(C)C(=O)O[C@H]([C@]2(C)O[C@H](O)[C@]34CC[C@H]5[C@H](CC=C6C=CCC(=O)[C@@]65C)[C@](O)(CC[C@H]32)O4)C1	95889826	KCDDRMMSSUETPV-HXTIJPOSSA-N	484.589	3.491	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(OC)c4)cc3C(=O)N2C)O1	95891679	KVLHGMAWKBJDOE-IEIRFRATSA-N	496.564	3.246	0	1	JGAF	
CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(F)cc1	95898900	HABLAPXLJDLSLY-QZMQVMSPSA-N	488.572	3.259	0	1	JGAF	
CCN(CC)CC(=O)Nc1nc2cc3nc(NC(=O)CN(CC)CC)sc3c(N)c2s1	96901133	LZPJYMAPEZZPNU-UHFFFAOYSA-N	463.633	3.049	0	1	JGAF	
CNC(=O)Nc1ccc(-c2nc(CS(=O)(=O)C3CCCCC3)cc(N3CCOC[C@@H]3C)n2)cc1	138917433	SBBHUNIYYBLVTE-KRWDZBQOSA-N	487.626	3.368	0	1	JGAF	
CC(C)[C@@H](NC(=O)c1cc(C(=O)NCc2cnccn2)c2n1CCOC2)c1ccc(F)cc1	146123830	BPYITRAGNBJTQX-JOCHJYFZSA-N	451.502	3.005	0	1	JGAF	
O=C(Nc1ncc(Br)s1)[C@@H]1[C@@H]2CC[C@H]([C@H]1C(=O)NC[C@H]1CCCCN1)C21CC1	168403417	XDYRQHJULFEGIG-CNRIWFPOSA-N	467.433	3.155	0	1	JGAF	
O=S1(=O)c2ccc(I)cc2-c2ccc(N3CCN4CCC3CC4)cc21	169308808	FVYGPOGSXRAZEB-UHFFFAOYSA-N	466.344	3.389	0	1	JGAF	
CSc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)c1	169315945	WDNZMSUKQNKIIT-NBZYBJRUSA-N	481.618	3.109	0	1	JGAF	
CN1CCC(CNC(=O)c2cccc(C(=O)NO)c2)(c2nc(-c3ccccc3)cs2)CC1	204755243	KVCVQVLJDBCJRE-UHFFFAOYSA-N	450.564	3.323	0	1	JGAF	
Nc1ncnc(N2CCN([C@@H](CN3CCCCC3)c3cccc(F)c3)CC2)c1Br	218680888	JWNMQRWPSZBIRR-SFHVURJKSA-N	463.399	3.310	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1CC[C@@H](N)C[C@](C)(O)C1	261083109	CATWESQSWJEUNP-ZRUHOGSISA-N	476.553	3.392	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N[C@@H](CO)CC(C)C)c1	299875777	DMDDVYWOMGXEOE-BKULYWANSA-N	484.593	3.027	0	1	JGAF	
COc1cccc2nc(-c3ccccc3C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)[nH]c12	586933905	ZKYYIESEEJXNBO-UHFFFAOYSA-N	464.503	3.316	0	1	JGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(Cc5cccnc5N)[nH]c4c3)cc2)CC1	587253853	MFWPTZLIQOYWIG-UHFFFAOYSA-N	455.566	3.131	0	1	JGAF	
CCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587581935	JSTZIJNWGHOILB-LSRZYVKLSA-N	455.463	3.134	0	1	JGAF	
CCOC(=O)C(=O)c1c(-c2c(C)[nH]c(C(=O)OCC)c2C)[nH]c2ccc(S(C)(=O)=O)cc12	587651139	LNJCUYCIIVQHNM-UHFFFAOYSA-N	460.508	3.106	0	1	JGAF	
CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(-c2nc(N3CCCCC3)ncc2F)c1OCC	587946271	VKFYMDAGGAYBJY-UHFFFAOYSA-N	492.548	3.476	0	1	JGAF	
C[S@](=O)c1ccc(OCC(=O)N[C@H]2CC[C@H](NC(=O)COc3ccc(Cl)cc3)CC2)cc1	621432716	JGCKUNFMPWTWCI-IEDBIQLYSA-N	478.998	3.079	0	1	JGAF	
O=C([C@H]1Cc2ccccc2[C@]2(N1)C(C(O)(O)C(F)(F)F)=COc1ccccc12)C(F)(F)F	962728140	CKDJLOAQNNLTFD-RDTXWAMCSA-N	459.342	3.095	0	1	JGAF	
O=C(NCc1cccnc1)c1cc([C@@]2(c3ccccc3)N[C@H](C(=O)O)Cc3cccc(F)c32)c[nH]1	962894308	IPLUYNZSNORTNI-WNCULLNHSA-N	470.504	3.370	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(CN1CCNCC1)c1ccc(Cl)cc1	963155208	YEUNFEGMSLIABR-MBSDFSHPSA-N	493.029	3.192	0	1	JGAF	
COc1ccc(Cl)c(OC2CN([C@@H](C)c3nc(O)c4cnn(C5CCOCC5)c4n3)C2)c1	1772576110	KQSAPKLEDQKZBK-ZDUSSCGKSA-N	459.934	3.370	0	1	JGAF	
C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3ccc(OCC(F)F)cn3)cs2)CO1	1772599421	ZPUSXGOIEYOOMF-ADWYPQAOSA-N	469.539	3.326	0	1	JGAF	
Cc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3c(OCC(F)F)ccc(C(F)(F)F)n3[nH]2)ncn1	1911579979	SBIKCUDPZRLNAC-IVWMJMPLSA-N	483.445	3.239	0	1	JGAF	
COc1cccc(CN[C@H]2CCC[C@@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)c1	2356307090	XDZOGGDKQMEWNP-KNQAVFIVSA-N	459.537	3.397	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1cc3c(cc1[C@H](OC(C)=O)[C@H]1COC(=O)[C@@]1(C)C2)OCO3	2356586187	PCFCVUZAHKQESN-RQYMNKHTSA-N	470.474	3.448	0	1	JGAF	
O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cccc2c1-c1ccccc1C2=O	198622253	LKDGBGDZTCBNEA-UHFFFAOYSA-N	480.568	3.056	0	3	JGAF	
COC(=O)C1=C(C)N(C)C(NCc2cc(OC)c(OC)c(OC)c2)=N[C@@H]1c1cccc(F)c1	199425409	IQDCLEWDSMBPQI-OAQYLSRUSA-N	457.502	3.431	0	3	JGAF	
COc1ccc([C@@H]2Cc3cc(OC(F)F)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1	13450879	RPHJZFXQHXRZND-RBBKRZOGSA-N	462.493	3.463	0	1	JGAF	
COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N[C@H](CCSC)C(=O)O)ccc23)cc1	15956278	PZPRROWFZIHKFZ-LJQANCHMSA-N	457.504	3.170	0	1	JGAF	biogenic
CC(=O)C1=NN(c2ccccc2F)C[C@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1	28953505	AFUQYGWPKAMIBT-AREMUKBSSA-N	450.558	3.473	0	1	JGAF	
COc1cc(Nc2nn3c(N[C@@H](CO)C(C)C)cc(C(C)C)nc3c2C(N)=O)cc(OC)c1	29123343	SIWSCMGABNJOIC-SFHVURJKSA-N	456.547	3.141	0	1	JGAF	
Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)N(C3CC3)C(=O)[C@H]24)cc1C	35394271	KGCNAULEANMBFN-VMZATGBVSA-N	491.632	3.496	0	1	JGAF	
NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1c[nH]c(-c2ccccc2)n1	40956067	XSNHDWVCWMQHHF-IBGZPJMESA-N	457.556	3.008	0	1	JGAF	
COc1ccccc1N1CCN([C@H](C)CN2C(=O)[C@@H]3Sc4ccccc4[C@H]3N(C)C2=O)CC1	40977282	DLIMQLKKPBESSE-NLSFWIRASA-N	466.607	3.315	0	1	JGAF	
Cc1cc(-c2cccc(CNC3CCN(C)CC3)c2)ccc1S(=O)(=O)NCCN1CCCC1	45186511	XKPJKZVZJPZBNG-UHFFFAOYSA-N	470.683	3.220	0	1	JGAF	
O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNC[C@H](O)C(F)(F)F	71315889	HSJUMDPVHRNNSM-YCPHGPKFSA-N	495.420	3.407	0	1	JGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@@H]2C(N)=O)cs1	82073191	BZIIPMQAXUWYOY-LJQANCHMSA-N	479.562	3.290	0	1	JGAF	
COCCCN(C(C)=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	82180718	CPGYRHFMYIEYNV-PKTZIBPZSA-N	485.625	3.497	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1	82207873	FSEUJIDOJNKHPO-BJESRGMDSA-N	490.641	3.232	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C	95690702	POIAECOHAGPJOS-XFAGBWLFSA-N	454.571	3.046	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95692105	BBRWISDMGXAAHU-CEYNDMKZSA-N	481.593	3.220	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)Cc1ccccn1	95700537	VUPJLSTYSYUBOU-RLSLOFABSA-N	496.633	3.044	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95733172	BEUJQTDXAJTLJD-XPKHAYSGSA-N	472.607	3.261	0	1	JGAF	
COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1	95888604	ONBUVANDGSISIE-YFVAEKQCSA-N	456.470	3.022	0	1	JGAF	
CC(C)[C@@H](NC(=O)[C@@H]1CCC[C@H]1N)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1	96272228	NNHDILPNEWHAFE-FIXDAVPBSA-N	450.023	3.054	0	1	JGAF	
CCOC(=O)c1cccc2c3ccn(CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)c(O)c-3nc12	100729518	TTWAGSDDWDWMRS-MRXNPFEDSA-N	465.428	3.296	0	1	JGAF	
O=C([C@@H]1CCCN(Cc2ccccc2)C1)N1CCN(C(=O)[C@@H]2CCCN(Cc3ccccc3)C2)CC1	103296257	WYAYUQROOVXTJH-VSGBNLITSA-N	488.676	3.482	0	1	JGAF	
CC(C)CN(Cc1ccc(N2CC[C@@]3(CCNC3)C2=O)cc1)S(=O)(=O)Cc1ccccc1	147289932	QIKAERDXMJIWTK-RUZDIDTESA-N	455.624	3.391	0	1	JGAF	
NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1	168416433	SUFJAPSZNMGYPC-WMDIELAYSA-N	486.410	3.376	0	1	JGAF	
Cc1cnc(-c2cc(N3CCn4cc(C(=O)N5CCOCC5)nc4C3)ncc2Cl)c(C)c1	169342739	OCCVBKOCPRWKIU-UHFFFAOYSA-N	452.946	3.103	0	1	JGAF	
Cc1ccccc1-c1cn(C2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)nn1	169354109	LUXKLEMXJFEAIZ-VWLOTQADSA-N	479.535	3.348	0	1	JGAF	
CC[C@@H](C)[C@H](NC(=O)O[C@@H]1C(=O)c2ccc(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2)C(=O)OC	169355247	HHKOLZVBIBQRSZ-DMYVIFQKSA-N	485.489	3.423	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@](F)(CN)CC1	169699560	FZOYIDXYLVSURK-OAQYLSRUSA-N	479.532	3.314	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3nc([C@](C)(O)C(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	586885586	CGLATXLPGBPESA-HSZRJFAPSA-N	469.567	3.025	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc(OCc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1	586932263	YRWVCPCFLJSXFA-UHFFFAOYSA-N	450.389	3.441	0	1	JGAF	
C[C@@]1(c2cccc(S(=O)(=O)NCCC(=O)O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587605463	CQJKUBYAMORGOW-QPPBQGQZSA-N	483.498	3.022	0	1	JGAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	587872424	LLIXDLLFVFFUKW-UHFFFAOYSA-N	490.582	3.354	0	1	JGAF	
Cc1c(O)ccc2c1[C@]1(C=CN(C[C@H]3CCCO3)C(=O)[C@H]1Cc1ccc(F)cc1)N[C@H](C(=O)O)C2	963473744	SVKWXPDBNURUEP-RRHHDSEZSA-N	480.536	3.028	0	1	JGAF	
O=c1cc(N2C[C@@H]3C[C@H]2CO3)nc2n1CC[C@H](C(F)(F)F)N2Cc1cccc2ncccc12	1772578953	JOPPVLPLCCNEFN-TXPKVOOTSA-N	457.456	3.110	0	1	JGAF	
O=C(N[C@H]1CCC[C@@H]1Nc1ncc(C(F)(F)F)cc1Cl)c1ncccc1-n1nccn1	1772650142	ROTVISRNQQAPMT-KBPBESRZSA-N	451.840	3.493	0	1	JGAF	
Cc1noc(C)c1NC(=O)N[C@@H]1CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC(=O)N(C)C1	2356472450	YDTBOWNQRUMEDR-QFBILLFUSA-N	477.512	3.025	0	1	JGAF	
CCCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1	2356854934	QXKXHOSRJREABJ-CZYKHXBRSA-N	481.678	3.475	0	1	JGAF	
COc1cc([C@@H]2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3O[C@@H]2CO)cc(OC)c1O	14442039	LWFJEGQUKUEIRY-BVAGGSTKSA-N	494.452	3.467	0	1	JGAF	biogenic
C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(C(=O)Nc2ccccc2)cc1	27204559	VMLNLZZDRVQUJX-MRXNPFEDSA-N	458.522	3.222	0	1	JGAF	
COc1cc(NC(C)=O)c(I)cc1C(=O)NCCCCN(C)C(C)C	28702482	YACKDZLCLPXLMI-UHFFFAOYSA-N	461.344	3.108	0	1	JGAF	
O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccc5c(c4)OCO5)ccc3NC(=O)[C@H]2C1)c1cccs1	33620668	PODUZDXCLWVQNS-QFBILLFUSA-N	475.526	3.499	0	1	JGAF	biogenic
COc1cc(O)c2c(c1)/C=C/CC(=O)OCCCOCCCOC(=O)CCC[C@H](C)OC2=O	40875288	AIUJGDBCOCPQNG-AUNFYEFLSA-N	464.511	3.417	0	1	JGAF	
CN(C)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1	45336569	IYZGMTPUQWNOER-UHFFFAOYSA-N	494.354	3.104	0	1	JGAF	
CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(CCCCN4CCN(c5ccccc5)CC4)C(=O)[C@@H]31)[C@H](C)C2	58538586	RAMUXFACRQWRIT-STROAALWSA-N	479.621	3.108	0	1	JGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1	59201467	ZPPBGECPYXNRPK-TZYAJKAJSA-N	478.637	3.022	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O	82212207	KHDMABCXGMKWKC-KEZOAJOQSA-N	472.626	3.224	0	1	JGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C	82236548	UCGPMFCPODRVKB-KGVIQGDOSA-N	493.048	3.156	0	1	JGAF	
COc1ccc(NC(=O)NCCNC[C@H](O)COc2ccc(OCCOC3CCCC3)cc2)cc1	95601762	LXJWOHAAEMZVAW-NRFANRHFSA-N	487.597	3.184	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)Cc1cncnc1	95708901	VIMIYJGUBFVQOZ-WPRXNPOUSA-N	487.604	3.394	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)Cc1cncnc1	95728363	YULGXYJJTAAZHO-GGUMNFRJSA-N	479.556	3.030	0	1	JGAF	
O=C(c1nn(Cc2cc(Cl)cs2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1	112942667	LLTIMKUYNBHCJI-UHFFFAOYSA-N	463.968	3.073	0	1	JGAF	
Cn1c(=O)n(C2CCN(C(=O)C(C)(C)O)CC2)c2c3nc(-c4cnc5ccccc5c4)ccc3ncc21	118540993	YPJJBVBXXWPJQT-UHFFFAOYSA-N	496.571	3.433	0	1	JGAF	
CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1cc(CN2CCOCC2)no1	118713493	QTEBNQOCXHWORW-UHFFFAOYSA-N	456.499	3.113	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C1CCCC1	144773153	CVWDCEZKVJVZSZ-GNOCETLISA-N	484.547	3.270	0	1	JGAF	
COc1ccc(C[C@@H]2COCCN2C(=O)c2ccccc2-n2nccn2)cc1-c1nccs1	205643348	CMSWWEXLVMHQNL-GOSISDBHSA-N	461.547	3.483	0	1	JGAF	
NC(=O)c1ccc2nc([C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]43)[nH]c2c1	207790951	ANQJLVLLYDBMBE-FSSWDIPSSA-N	453.458	3.376	0	1	JGAF	
CC1(C)C[C@H](O)[C@@]2(CO)[C@@H](O)C[C@]3(C)C(=CC[C@H]4[C@H]3CC[C@@H]3[C@]4(C)CC[C@@H](O)[C@]3(C)O)[C@H]2C1	255224054	KTNOYXLXHIZYJH-SGQYWTOTSA-N	462.671	3.418	0	1	JGAF	
NCC[C@@H](Nc1nccc(-c2cnc3c(N[C@H]4CC[C@H](N)CC4)nccn23)n1)c1ccccc1	261083093	CAJDFWNCCCNSKI-VAMGGRTRSA-N	457.586	3.370	0	1	JGAF	
CCN(CC)CCCn1c(=O)c(=Cc2ccc(F)cc2F)s/c1=C1\C(=O)Nc2cc(F)ccc21	299809134	HUUOUOGQYUAPIG-HYNWXPDNSA-N	487.547	3.039	0	1	JGAF	
Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2ccc(C(F)(F)F)cn2)C3)n1	473180334	OIZULIUMQOQFAC-PVAVHDDUSA-N	458.444	3.457	0	1	JGAF	
Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5c(O)ncnc5[nH]4)c3n2)cnn1C	587128882	FBUOLKXDYMKTMQ-UHFFFAOYSA-N	451.441	3.375	0	1	JGAF	
C[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587605125	BFAWUSSOSLALAO-RCZVLFRGSA-N	481.526	3.290	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CN4CCC[C@H]4CO3)c(=O)c3ccccc23)c(O)c1	587666404	AVNCLPLXPDGOOP-FDDCHVKYSA-N	462.550	3.119	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2c(O)nc(=O)n(Cc3ccccc3)c2N)N1	587758229	IDMGCNXKONQMMC-AMXDTQDGSA-N	473.346	3.279	0	1	JGAF	
COCCOCCOCCOCC[C@@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963177321	CUPHYJACUANZMW-ZWKOTPCHSA-N	469.884	3.085	0	1	JGAF	
O=C1C[C@@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ccc(-c4ccccc4)nn3)CC2)N1	1857593568	MXVATYOMTRNWMW-NRFANRHFSA-N	458.444	3.343	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@@H]2O[C@H]3[C@@H]4[C@@H](CC[C@]5(C)[C@H](c6ccoc6)OC(=O)C[C@]45O)[C@]1(C)C(=O)[C@H]32	2356630217	GZYBZGFGYJNASN-ZCRKQOSLSA-N	486.561	3.223	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NC[C@@H]3COc4ccccc4O3)c(C)c2c1	2459888	QBLMOMSPAGSDFK-MRXNPFEDSA-N	458.536	3.342	0	3	JGAF	
COc1ccc(Br)cc1-c1onc(-c2ccccc2F)c1C(=O)NC[C@@H](O)CO	775431	FBXUTKVNLCLPOF-GFCCVEGCSA-N	465.275	3.002	0	1	JGAF	
CC(C)[C@@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O	2131689	AGEVFDPCVCSAAH-PBDKAQRYSA-N	488.544	3.170	0	1	JGAF	
CC(C)C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccccc5)[C@H]34)[C@@H]2C1=O	13545485	IVPGAULDPUIBKM-LXHSEZJASA-N	498.626	3.409	0	1	JGAF	
O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc(Cl)s1	27562303	WHDDGMQNGFSWHS-HZPDHXFCSA-N	456.008	3.052	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C[C@@H](C)C(F)(F)F)CC[C@@H](N[C@@H]2CCOC[C@@H]2F)C1	66073730	DWWWMCPBDXIVTJ-TVKNEREXSA-N	491.570	3.298	0	1	JGAF	
O=C(NC[C@H](O)c1ccccc1)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1	82196828	PIHUEDWFPDKJOA-SMIHKQSGSA-N	462.546	3.362	0	1	JGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](C)CO	82208959	GRQMXKOBHXGZOM-JDZXYWBQSA-N	458.599	3.162	0	1	JGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C	82236891	JTEXBXPQZXPPJG-FGZHOGPDSA-N	493.048	3.156	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC3CCCCC3)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95662586	LRNUUMHTRQEUSQ-QZTZHPFYSA-N	488.629	3.493	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@H]21	95666510	OGKAQNPJNGQEKV-KIFXHHALSA-N	495.551	3.375	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95689276	ZWIPCDYWVZDKTM-NXMSCROESA-N	488.629	3.493	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95690309	YOWCQSGRJVNXNF-MFEFFIJZSA-N	459.587	3.168	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C3=CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95702581	AONCZUODVALRMV-NJNPRVFISA-N	458.603	3.309	0	1	JGAF	
CCCNC(=O)N1CC2(C1)CN(C(=O)c1ccccc1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	95796699	BMCDYGKMUWCUEK-OAQYLSRUSA-N	462.550	3.039	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2c(NC(=O)Nc3ccc(F)cc3)cccc2C1=O	95849178	DVBAVVCNAPUDID-XFQAVAEZSA-N	458.534	3.251	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C)O3)cc1	95852315	SUNAOXUOVNSLFK-YTZAWJCFSA-N	484.597	3.050	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(C)=O)CC31CCN(C(=O)c2ccccc2)CC1	95865740	PZXDKZUKAOXLQE-QHCPKHFHSA-N	461.562	3.256	0	1	JGAF	
CCC(=O)N1CC2(CCN(C(=O)c3cccnc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO	95868089	RMKLGLSRORKRAC-OAQYLSRUSA-N	462.550	3.031	0	1	JGAF	
O=C(NC1CCCC1)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1ccccc1	95881619	MOGZBFKOCSCLHD-ADXHGGABSA-N	487.600	3.278	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1	95886598	TYKLKFXPLGHACD-QGWWYQLQSA-N	474.385	3.051	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)Nc3cccc(OC)c3)O[C@H]1CO2	95891886	AXZNPEDMUPCRIF-LSWJPFSZSA-N	481.549	3.453	0	1	JGAF	
COc1ccc([C@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@]23SC(=O)NC3=S)cc1OC	96903770	PIAWPNKYOKGFAA-YKAGIRRDSA-N	455.561	3.103	0	1	JGAF	
CC(=O)O[C@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12	101177551	RAMUXFACRQWRIT-XJMOKXIFSA-N	479.621	3.108	0	1	JGAF	
CN(CCC/N=c1\c2ccccc2nc2n1CCC2)CCC/N=c1\c2ccccc2nc2n1CCC2	101394496	WFFNREUHEBAURM-FUEWEDNTSA-N	481.648	3.492	0	1	JGAF	
CC(C)CCn1cc(-c2ccc3c(c2)CCn2c-3cc(OC[C@H]3COCCO3)nc2=O)cn1	143023658	RJWYVPVVMDCLSE-OAQYLSRUSA-N	450.539	3.170	0	1	JGAF	
Cn1c(=O)n(CC(C)(C)C)c2ccc([C@@H]3CCC(C)(C)[C@@H](NC(=O)CCn4cncn4)C3)nc21	145253534	DZSHFSKDHKEPOI-XLIONFOSSA-N	467.618	3.241	0	1	JGAF	
O=C(O)CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@H]21	145321743	WLCDOJIUGVEMGH-YCRNBWNJSA-N	482.408	3.067	0	1	JGAF	
COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ccccn2)cc1Cl	166543364	BGQRCENSNLFTCS-SFHVURJKSA-N	482.972	3.037	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@H](CCCC3)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1	169364121	LTHUIJKIRBJVAY-YHDSQAASSA-N	458.006	3.010	0	1	JGAF	
O=C(Nc1ccnn1-c1ccccc1)N1CCn2c(c(O)n([C@H]3C[C@@H]3c3ccccc3)c2=O)C1	169724939	JBGMTTZYMPCMDO-UXHICEINSA-N	456.506	3.317	0	1	JGAF	
CC(C)C[C@H](C[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)O	253633458	HGEVDUZPUUOAEB-RTBURBONSA-N	470.503	3.419	0	1	JGAF	
C[C@@H]1OC(=O)c2c(O)cc(OCc3ccccc3)cc2C=CC[C@H](O)[C@H](O)C(=O)C=C[C@H]1C	253634329	RDRIEBHWSHJWBL-MABITJRSSA-N	452.503	3.417	0	1	JGAF	
C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	255209589	FNWNMVFHQXKXPR-CIXPXFMPSA-N	454.585	3.431	0	1	JGAF	
O=S(=O)(NCCc1nc2ccc(CN3CCOCC3)cc2[nH]1)c1c(Cl)cccc1Cl	586943241	ZVMVEKIZOPCJMC-UHFFFAOYSA-N	469.394	3.223	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c2c1	586959150	IXJXFAODDWKWKW-AREMUKBSSA-N	470.414	3.316	0	1	JGAF	
Cc1cc(-c2nnn(C[C@H]3CC[C@H](CO)CC3)n2)cc(C(=O)NCc2cccc(Cl)c2)n1	653699599	KLVURMRMGBEPSI-QAQDUYKDSA-N	454.962	3.426	0	1	JGAF	
O=C(CCCCCCCc1cn(-c2ccc(CN3CCOCC3)cc2)nn1)N=c1cc[nH]cc1	653768495	VNHQXLJBAYDTEJ-UHFFFAOYSA-N	462.598	3.438	0	1	JGAF	
Cc1oc2nc(Br)nn2c1[C@@]1(C)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963145058	MWKWWSJNIKIPBY-MGNBDDOMSA-N	498.359	3.360	0	1	JGAF	
CCCCC[C@H]1CC[C@]2(c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)[C@@H]1CCCC(=O)O	963217204	PFNNYKKUDFXTBX-NHLOXWDMSA-N	456.587	3.224	0	1	JGAF	
Cc1ccc([C@@H]2CN(c3ncc(C(F)(F)F)cn3)CCN2C(=O)C2CCS(=O)(=O)CC2)s1	1772628211	PUOPRQOELFBKGK-INIZCTEOSA-N	488.557	3.080	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)COC3)ccc1NC(=O)Cc1ccc(C(F)(F)F)nc1	1857548770	UDTIOFLIUIHWNU-UHFFFAOYSA-N	484.438	3.467	0	1	JGAF	
COC(=O)c1cc(I)c(-n2cccc2)c(I)c1O	1857630003	RFRVDTNXOAICDN-UHFFFAOYSA-N	469.016	3.179	0	1	JGAF	
COc1ccc(-n2c(C(=O)c3sc(N4CCOCC4)nc3-c3ccccc3)c[nH]c2=N)cc1	1857775239	CRJQNYPROIFIHR-UHFFFAOYSA-N	461.547	3.485	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3OC)N(C(=O)c3ccco3)C2)c1	792400	MQTOZGYBEWBAJA-VXKWHMMOSA-N	464.518	3.413	0	1	JGAF	
C[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCC1	15970437	IMBCMHLXBQMPBI-HRCLSFSHSA-N	456.546	3.201	0	1	JGAF	biogenic
COc1ncc(-c2ccc3c(c2)OCO3)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)cc1	22935315	CBERCUUWKUESPW-UHFFFAOYSA-N	460.534	3.486	0	1	JGAF	
Cc1c(Cn2ccnc2)n(CCNS(=O)(=O)c2ccc(F)cc2)c2ccc(CCC(=O)O)cc12	26822032	RMGXUWDQFIYRBZ-UHFFFAOYSA-N	484.553	3.329	0	1	JGAF	
CC[C@@H]1CCC[C@H](C2(CC(=O)N3CCNCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1	29038556	JTHCGPJOCAGQDY-UYAOXDASSA-N	454.036	3.264	0	1	JGAF	
Cc1ccc(/C=C/C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1	29414863	JZKZQHCZPOYVJT-GDZCIAJWSA-N	486.612	3.463	0	1	JGAF	
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)c2ccccc2F)CC1	40950467	CMAVIOKAKYRBBU-UHFFFAOYSA-N	463.937	3.369	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CN(C(=O)c2ccc(F)cc2)C1	95664147	FWHMCNQRRDDQAA-QHCPKHFHSA-N	463.553	3.479	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2ccncc2)C[C@@H]1C	95692180	RHXUULWZVSTJED-MHPIHPPYSA-N	480.609	3.436	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2cc(-c3cccc(F)c3)ccc2S1(=O)=O	95730562	SBQRHQGOZJVRTE-DGGJZMOXSA-N	490.597	3.130	0	1	JGAF	
COc1cccc(NC(=O)C[C@@H]2CC[C@H]3[C@@H](COc4ccc(NC(C)=O)cc4C(=O)N3C)O2)c1	95888375	SHORXKAHAPWGHI-IEIRFRATSA-N	467.522	3.063	0	1	JGAF	
C[C@@H](NC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1	95901673	ISBRQPNQXSURAN-NZAHZBTPSA-N	494.588	3.314	0	1	JGAF	
Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1[C@H]2CC3C[C@H]1CC(C(=O)O)(C3)C2	103269466	OQNBRAPNPVTKFV-GQBJFBHNSA-N	483.030	3.491	0	1	JGAF	
C[C@H](C(=O)NCc1cc(C(C)(C)C)nn1-c1ccccn1)c1ccc(CNS(C)(=O)=O)c(F)c1	113487655	GAQKKXSOZACJEQ-INIZCTEOSA-N	487.601	3.173	0	1	JGAF	
CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)c2ccc3c(c2)OCO3)n1	113972886	ZTQSPAZWIDVFAB-KRWDZBQOSA-N	475.548	3.363	0	1	JGAF	
COCOCCN1C(=O)CC[C@@H]1COc1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2	143354844	RBACGNNWDNNAQU-IVZQSRNASA-N	451.441	3.456	0	1	JGAF	
CC(C)[C@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3nccc4ncc(C(F)(F)F)cc34)C2)CC1	149121988	LRTHXEJLGFGXPG-REDKUUPNSA-N	479.547	3.437	0	1	JGAF	
COc1ccc(-c2cc(-c3c(OC)cc(OC)c([C@@H]4CCN(C)[C@@H]4CO)c3O)n[nH]2)c(OC)c1	169348997	LIIRKJMRPQGWKE-VQIMIIECSA-N	469.538	3.264	0	1	JGAF	
COc1cc(CN2CCCC23COC3)ccc1OC1CN(C(=O)c2nnc(-c3ccccc3)o2)C1	169701436	AABXIVRNFNDUCI-UHFFFAOYSA-N	476.533	3.013	0	1	JGAF	
CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)[C@@H]1C(=O)N1CCC[C@H]1c1nnn(C)n1	169722966	DVWUKIIRGKCBKZ-CGTJXYLNSA-N	459.341	3.389	0	1	JGAF	
CCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@H](OC)CC1	209925511	NQHWHFYLQUZHKW-GDBMZVCRSA-N	491.568	3.082	0	1	JGAF	
COc1cc2c(N)nc(N3CCN(C(=O)c4cc5cc(C#N)ccc5[nH]4)C[C@@H]3C)nc2c(F)c1OC	210847316	SBKYVWWCIWEZIC-ZDUSSCGKSA-N	489.511	3.072	0	1	JGAF	
COC(=O)c1cc2[nH]c(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2cc1OC	586941717	NFMYRWYRZIBDAO-UHFFFAOYSA-N	468.535	3.056	0	1	JGAF	
O=C1C[C@H](c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)CN1Cc1ccc(F)cc1F	587148211	GPVHSQHBUBJIGA-HNNXBMFYSA-N	450.449	3.417	0	1	JGAF	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1	587203133	IFQILIIYZQOEON-JTQLQIEISA-N	451.243	3.303	0	1	JGAF	
CCOC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587582707	NPQMOFOHXZBKKY-JNMBUGSCSA-N	473.481	3.314	0	1	JGAF	
COCCNc1nc(SC)ncc1[C@@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963141808	KTFBHWCLFIZGKU-UONOGXRCSA-N	481.600	3.049	0	1	JGAF	
CCCCCC[C@@H](CCCCCCCCCCC(=O)OC)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	1857559812	OCHCZOJTXFITAC-DYYHXUPBSA-N	476.651	3.216	0	1	JGAF	
CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4nn[nH]n4)ccc3s1)CCNC2	1857619253	XOSJMWRQAPLSDG-UHFFFAOYSA-N	468.612	3.177	0	1	JGAF	
COc1ccc(CN2C(=O)[C@@H](CC(=O)NCC3CCCCC3)CC(C(=O)N3CCOCC3)=C2C)cc1	61921952	OYLZBFIBINQNCH-HSZRJFAPSA-N	497.636	3.263	0	3	JGAF	
CNC(=S)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21	768170	ZPWGSNGBGWMPQO-JOCHJYFZSA-N	498.624	3.178	0	1	JGAF	
O=C1NC(=O)C(c2cn(CCCN3CCOCC3)c3ccccc23)=C1c1c[nH]c2ccccc12	14943789	HHYUNGCMGCSWMY-UHFFFAOYSA-N	454.530	3.412	0	1	JGAF	
O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCC(C(=O)N2CCCCC2)CC1	28568566	RKINOMQLJHXZPW-UHFFFAOYSA-N	458.562	3.379	0	1	JGAF	
CC#CCOC(=O)/N=c1/[nH]c2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1	35921599	JYCAOSMEIXIUTK-MHZLTWQESA-N	466.497	3.406	0	1	JGAF	
CC(C)CCN1C(=O)[C@H](NC(=O)Nc2ccccc2)C(=O)N(CCN(C)C)c2ccccc21	72175548	ZLYQBVDEPMBDMC-QFIPXVFZSA-N	451.571	3.164	0	1	JGAF	
c1cn(-c2nsc(N(CCCNCc3ccc4c(c3)OCO4)Cc3nccs3)n2)cn1	73169883	UTZVEHRHUZVVKW-UHFFFAOYSA-N	455.569	3.096	0	1	JGAF	
CCCCOCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)CP(=O)(OCC)OCC	82199261	FLAJJCZNVKGXLU-WOJBJXKFSA-N	478.567	3.362	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)CC1CC1	95701805	KPTGPYKHLDIUOI-GLDPYIMESA-N	458.624	3.464	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)Cc1ccncc1	95848421	UDXSKLSVBKLIEK-DFIYOIEZSA-N	460.578	3.496	0	1	JGAF	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)Cc2ccccc2C1=O	95872263	GMWABJAHJYXJEA-RJGXRXQPSA-N	460.530	3.229	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)c3ccccc3F)cc2)c1	100107511	AMPIZPGJPUBYKU-FVRPBGSPSA-N	479.577	3.323	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1cccnc1)C[C@H](C)[C@H](OC)CN(C)C2=O	100193186	GTRLPHVRYZBYKU-YZZKKUAISA-N	482.581	3.077	0	1	JGAF	
Cc1nn(-c2cc(N3C(=O)c4ccccc4C3=O)c(F)cc2Br)c(=O)n1C(F)F	103171468	JQOCMLJMHINJGI-UHFFFAOYSA-N	467.201	3.440	0	1	JGAF	
Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(O[C@@H]4CCOC[C@@H]4O)ccc3F)nnc12	145786835	CGVKAVIVXCNQGT-JKSUJKDBSA-N	463.391	3.334	0	1	JGAF	
COc1ccc([C@@H]2N[C@@](Cc3ccccc3)(C(=O)O)[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]23)cc1	169296304	DFZQJCZMGLIVBG-YIIHUHPWSA-N	486.524	3.220	0	1	JGAF	
Cc1ccc([C@@H]2c3sc(O)nc3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N([C@@H](C)C(=O)O)C(=O)[C@H]54)[C@H]23)cc1	169302101	PNJWLTBJBFDYNO-UFPUIHKUSA-N	470.572	3.104	0	1	JGAF	
CN[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(CN)c(F)c1	206325716	PNOIBJDGHAETSB-RPBOFIJWSA-N	468.617	3.187	0	1	JGAF	
COc1cncc(-c2ccc3c(c2)CCn2c-3cc(OC[C@H]3COc4ncccc4O3)nc2=O)c1	220206538	SNWLVGJKFQWIOF-FQEVSTJZSA-N	470.485	3.151	0	1	JGAF	
C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23OC(=O)C=C[C@@H](C)[C@@H]1O	253671314	JDIDLBCBCVLVMU-QSSWFHMJSA-N	465.590	3.198	0	1	JGAF	
CC(=O)N1CC(n2nc(C)c3c2C(=O)N(c2cc(C)c(=O)n(C)c2)[C@H]3c2ccc(Cl)cc2)C1	261152285	PEROKLOUIURSIS-NRFANRHFSA-N	465.941	3.005	0	1	JGAF	
COc1cc(-c2cc(C(=O)N[C@H]3CC[C@H](OCC(C)(C)C)CC3)c3c(N)ncnn23)ccn1	261193258	ZYJAEJQDWAWYRQ-QAQDUYKDSA-N	452.559	3.486	0	1	JGAF	
CCN(CC)S(=O)(=O)c1cccc(-c2nc3ccc(S(=O)(=O)N(CC)CC)cc3[nH]2)c1	586930930	QCHOPTMTAKWRPQ-UHFFFAOYSA-N	464.613	3.291	0	1	JGAF	
O=C(O)c1cc(F)cc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c12	586951056	HFUURQSONJJYJG-UHFFFAOYSA-N	454.277	3.270	0	1	JGAF	
O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2cnc(I)nc2)N1	962922453	CSGCTQFCIPQIOD-ZWKOTPCHSA-N	489.269	3.267	0	1	JGAF	
CCOC(=O)C(=O)C[C@]1(c2ccccc2C)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963143412	LXQHEKJONMINSV-OSPHWJPCSA-N	488.562	3.464	0	1	JGAF	
C[C@]1(CSc2nc3n[nH]cc3c(=O)n2-c2ccccc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963237177	WTBACQIJSACQTM-QFQXNSOFSA-N	498.568	3.263	0	1	JGAF	
CN(CCN1CC(C(=O)N[C@H]2CC[C@@H](c3ccccc3)CC2)=C(O)C1=O)C(=O)/C=C/C(F)(F)F	1772618974	UPUKMVQBEKBGHK-JZYAGYNQSA-N	479.499	3.060	0	1	JGAF	
OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@@H](NCc2cccnc2)C[C@H]1O	2356288706	JLAZZHRZNYJGKU-MYGLTJDJSA-N	458.484	3.248	0	1	JGAF	
CC(C)=CCc1cccc2c(C[C@@H]3NC(=O)[C@]4(C)C[C@@]5(O)c6ccccc6N[C@H]5N4C3=O)c[nH]c12	2356327962	MAWXLVYQWGQMKX-LBDANMEMSA-N	470.573	3.348	0	1	JGAF	
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@@]2(C)[C@@H](O)C[C@H](O)C[C@@H]2C[C@H]4O)C1	2356739001	SDKCDRJQTROCMC-BZJRGDQMSA-N	476.654	3.208	0	1	JGAF	
O=C(C1CCCC1)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1	13528066	LCYAQMDSTIOKJQ-GOTSBHOMSA-N	465.594	3.278	0	1	JGAF	
Cc1nn([C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)c(=O)c2nn(-c3ccccc3)c(C)c12	20563331	AKODUNORSVMMOS-NRFANRHFSA-N	470.577	3.104	0	1	JGAF	
CC(C)[C@@H](C(=O)N[C@@H]1CCCC[C@@H]1C(=O)O)N(C)S(=O)(=O)c1cc(Cl)cc(Cl)c1	28817905	GATBHULWBRMIHA-BBWFWOEESA-N	465.399	3.398	0	1	JGAF	
Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)CN5CCOCC5)c(C)c34)ccc2[nH]1	29134282	OQCMOPYOOUUVGT-MRXNPFEDSA-N	497.527	3.402	0	1	JGAF	
Cc1ccccc1CN1CCC(N(C)C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	66252233	BIWDIWOSHOXORU-VWLOTQADSA-N	455.553	3.349	0	1	JGAF	
CC[C@H](COC)Nc1nc(N2CCCN(C(=O)c3ccncc3)CC2)nc2cc(OC)c(OC)cc12	82118954	GJDMIHRKIXXTMY-LJQANCHMSA-N	494.596	3.231	0	1	JGAF	
COc1cc2nc(N3CC[C@H](NC(C)=O)C3)nc(NCCc3cccc(OC)c3OC)c2cc1OC	82130827	XJTDRHOTIWRRIB-SFHVURJKSA-N	495.580	3.034	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)c2ccco2)C1	82198842	SOCJBADLKFLTCM-QZTJIDSGSA-N	460.527	3.022	0	1	JGAF	
C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1CC3=O	85998004	VJIIJXSVQOCMDZ-YXHKETPASA-N	474.594	3.107	0	1	JGAF	
Cn1cc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](N2CCC2)CC3)cn1	88261021	PDMQSXJIJAOVHK-LOSJGSFVSA-N	450.608	3.245	0	1	JGAF	
COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1	95597132	ZXZLVQGNVOKCAS-UHFFFAOYSA-N	466.586	3.194	0	1	JGAF	in-vitro
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CCC(F)(F)F)[C@@H](C)CO2	95687329	AKBYTIUDSKOAFY-GUXCAODWSA-N	489.535	3.030	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)N(C(C)=O)C[C@H](C)[C@@H](OC)CN(C)C3=O)cc1	95689296	WLFCSTFPAYFGAE-RPPIVITFSA-N	497.592	3.300	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95713110	NICMGLNUNPCMMY-WEDFSILCSA-N	459.612	3.015	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)C(=O)Nc1ccccc1	95847120	KHSSZEOFSRTVDG-JBYIUTFZSA-N	454.571	3.137	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21	95892230	DSUXFTNGLXCNNP-LXGCGDOSSA-N	458.898	3.448	0	1	JGAF	
COc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nc3nnc(C)c-3c2N)cc1	100890005	FBJXXMXYJJDMBD-UHFFFAOYSA-N	450.524	3.406	0	1	JGAF	
NC(=O)c1cnn2cc(-c3ccc4scnc4c3)cc2c1NC12CC3C[C@@](O)(C1)C[C@@](O)(C3)C2	169710839	XCYREQXYNMROGB-QAJQZPNYSA-N	475.574	3.320	0	1	JGAF	
CCc1cnc(N2CCC(n3nnc4cc(-c5ccc(S(C)(=O)=O)cc5)ncc43)CC2)nc1	204219457	OLWMUVZDZKFOOL-UHFFFAOYSA-N	463.567	3.091	0	1	JGAF	
CCCC(=O)O[C@H]1[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]2CC[C@@H]3C(=O)O[C@@H]4O[C@H](O)[C@]2([C@@H]43)[C@H]1OC(C)=O	238745897	KCKYJGIIASZZST-GAGXSZLBSA-N	478.582	3.337	0	1	JGAF	
O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)cn2CCN1[C@H](CO)c1cccc(Cl)c1	263620888	PJPXAFCTLKCTJP-JOCHJYFZSA-N	467.957	3.379	0	1	JGAF	in-vitro
CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	586937808	NNWSXOZTVKTYTN-GOSISDBHSA-N	471.004	3.142	0	1	JGAF	
COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1	587392859	DXDFGFFEPGRKHH-WCJKSRRJSA-N	454.523	3.307	0	1	JGAF	
COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CN1C(=O)c1ccccc1	587517947	XROMOTFRBQUFQV-WENCSYSZSA-N	491.540	3.146	0	1	JGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCc4nc5ccccc5[nH]4)CC3)cc21	653706742	QRKOBFXSHRKKHN-UHFFFAOYSA-N	463.513	3.100	0	1	JGAF	
O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(Cc2ccccc2F)CC1	1772592461	JBKRYZNHFOAWBV-UHFFFAOYSA-N	459.587	3.348	0	1	JGAF	
CNC[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(-n3cccn3)cc2)C1	1857576832	UIPUHYGTKPKXLX-SFHVURJKSA-N	475.524	3.119	0	1	JGAF	
COc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(Cc3cc(-c4ccccc4)no3)c12	1857606185	ONUIWKRIEBOTHV-HNNXBMFYSA-N	492.507	3.336	0	1	JGAF	
COc1ccc(N2CCc3ncnc(-c4cccc(OC5CCN(C(C)=O)CC5)c4)c3C2)cn1	1857637152	ZXFIIJCCESEKPZ-UHFFFAOYSA-N	459.550	3.500	0	1	JGAF	
CCOC(=O)C1=CN(Cc2ccc(CO)cc2)S(=O)(=O)N[C@H]1c1ccc(Cl)cc1Cl	1911576507	VRBUVZZJSFAFRB-IBGZPJMESA-N	471.362	3.324	0	1	JGAF	
CN(CCc1ccccn1)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1	2356286280	GXGOGVLJUUIHJU-VRUMLPLGSA-N	489.693	3.439	0	1	JGAF	
C[C@@H]1CC=C[C@@H]2C=C(C(=O)O)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]32[C@@H](O)C=C[C@@](C)(O)C1	2356720659	FZMOWDZENBQKIA-UPLCJHKOSA-N	465.590	3.261	0	1	JGAF	
CC(C)=CCc1c2c(cc3ncoc13)[C@@]1(C[C@@]34NC(=O)[C@@]5(CCCN5C3=O)C[C@H]4C1(C)C)C(=O)N2	2356801329	RMMNVCWDKVYHPR-PXCCAFOQSA-N	474.561	3.206	0	1	JGAF	
COc1ccccc1N1CCN(C(=O)c2nn(-c3ccccc3OC)c(=O)c3ccccc23)CC1	2942697	XPPNZLDNSHMEQR-UHFFFAOYSA-N	470.529	3.365	0	3	JGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccccc4)cc3)nc2n(CCC)c1=O	13679040	BZAIRJUILWPFJR-UHFFFAOYSA-N	475.549	3.069	0	1	JGAF	
CN[C@H](CC(C)C)C(=O)N[C@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@@H]2C1	25201044	HRLFVPNFSNZXHU-DBVUQKKJSA-N	454.596	3.091	0	1	JGAF	biogenic
CN1CCNc2nc(CCOc3cc(C[C@H](CC(=O)O)c4ccc5c(c4)OCO5)on3)ccc21	34074686	ZQAQMOMRTYIDJU-MRXNPFEDSA-N	466.494	3.083	0	1	JGAF	
CN(c1ccccc1)c1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(=O)(=O)N(C)C	40632377	YXNAJQDHCDALPF-UHFFFAOYSA-N	465.553	3.157	0	1	JGAF	
CN1CCN(CC(=O)N2CCC3(N(C)C)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1	40954503	DAXDJUTYKJBGPM-YVXWPXBXSA-N	460.666	3.497	0	1	JGAF	
C[C@@H]1CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@@]12C(=O)N4	43219615	BURSJVCDMSDLOC-FVJQWQKPSA-N	463.578	3.339	0	1	JGAF	biogenic
CCCCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccc(Cl)cc2)n1	82084232	KBNVJIFGTMQENK-MRXNPFEDSA-N	469.032	3.305	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)Cc2ccccc2OCc2ccccc2)C1	82198406	VJOWGNUMKLSDRG-OYDLWJJNSA-N	468.594	3.091	0	1	JGAF	
CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc([S@@](=O)N(C)C)cc2)CC1	95580178	YDOYWLYWLCMJMN-XIFFEERXSA-N	473.599	3.143	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CC1CC1)CC31CCN(C(=O)C2CC2)CC1	95666387	MVCAFGMXKPBCIO-QFIPXVFZSA-N	465.594	3.133	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2ccccc2C(=O)O)C[C@H]1C	95687115	YZVWCNZQOHIVOE-FUMQJTLXSA-N	497.592	3.349	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)C(=O)C1CCC1	95711384	MKLDFZURSXKUJK-MFEFFIJZSA-N	469.557	3.366	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)Nc1ccccc1	95711666	QITFFKXBMURUER-KHYOSLBOSA-N	491.386	3.228	0	1	JGAF	
CCCNC(=O)N1CC2(CN(Cc3cccc(OC)c3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	95868898	FWOPHCDQDQLKEA-XMMPIXPASA-N	492.620	3.418	0	1	JGAF	
O=C(NC1CCCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]2N1CCc1ccccc1	95879634	UESQLWWFPIXJED-KWNVVKLJSA-N	498.627	3.175	0	1	JGAF	
O=C(NC1=c2ccccc2=C2C1=CC=C[C@H]2c1nc2ccncc2[nH]1)c1cccc2ncccc12	95920693	YDMHGGAKCRWQBD-JOCHJYFZSA-N	453.505	3.489	0	1	JGAF	in-vitro
Cc1ccoc1C(=O)Nc1cccc(Oc2ccnc(-c3cc(C(=O)NC[C@H](O)CO)c[nH]3)c2)c1	116235551	SFZCLRIMYNSHKV-SFHVURJKSA-N	476.489	3.106	0	1	JGAF	
O=S(=O)(c1cn[nH]c1)N(Cc1ccco1)C[C@H](O)Cn1c2ccccc2c2ccccc21	148585441	CPJKFAYSAKSTRJ-KRWDZBQOSA-N	450.520	3.363	0	1	JGAF	
CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2cccc(OCC(=O)O)c2)c1	169707063	AQECHDDBDBELIA-GOSISDBHSA-N	462.506	3.030	0	1	JGAF	
CCN[C@@H]1CCc2ccc(CNS(=O)(=O)c3cnn(C)c3)cc2[C@H]1Cc1cccc(F)c1	199978586	AUAICHGVXPZBBZ-DNQXCXABSA-N	456.587	3.288	0	1	JGAF	
COCCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(C)c4)nc2)CC3)n1	205268435	AUQYWFVTSGUQCD-UHFFFAOYSA-N	482.552	3.025	0	1	JGAF	
Cc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1CCc1ccccc1C1(C(N)=O)CC1	211028833	HSBIEJWYEOZFNZ-UHFFFAOYSA-N	459.598	3.294	0	1	JGAF	
Nc1ncnc(N2CC[C@@](N)(CNC(=O)c3ccc(F)cc3F)C2)c1-c1ccc(C(F)(F)F)cc1	219309006	QRWJGICMWHVMPU-JOCHJYFZSA-N	492.452	3.360	0	1	JGAF	
CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccc([N+](=O)[O-])cc2)C1	299878065	IHAOTSQJEJRSIF-ZHALLVOQSA-N	480.569	3.404	0	1	JGAF	
Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cccc(S(N)(=O)=O)c4[nH]3)c2)cc1	586930856	IGDDRMBXVBUAED-UHFFFAOYSA-N	456.549	3.011	0	1	JGAF	
O=S(=O)(Nc1ccccc1-c1nc2ccc(-n3cnnn3)cc2[nH]1)c1cc(F)ccc1F	587141070	KIUHGLIDYXDWQR-UHFFFAOYSA-N	453.434	3.285	0	1	JGAF	
COC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2	587395153	KOXWOEOKILVPMR-DQEYMECFSA-N	474.554	3.451	0	1	JGAF	
COc1cc2c3c(c1)O[C@](c1ccc(Br)cc1)([C@H](C)NC(=O)CCC(=O)O)[C@@H](C2)C3=O	587420611	YJMVJTXSWZPIOI-VGOTVNKLSA-N	488.334	3.470	0	1	JGAF	
CS(=O)(=O)C[C@@]1(c2cncc(Br)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587609779	WDJCFCQTIHJVNT-NQIIRXRSSA-N	490.331	3.451	0	1	JGAF	
O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(N1)c1cccn1C[C@H]2[C@@H](O)c1ccncc1	962721714	WEQHQVZAXFWNCS-RJOZEALSSA-N	461.415	3.247	0	1	JGAF	
C[C@]1(CSc2nc3n[nH]cc3c(=O)n2-c2ccccc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963237175	WTBACQIJSACQTM-HFZDXXHNSA-N	498.568	3.263	0	1	JGAF	
CCN=c1nc(Nc2ccc(N(CC(=O)OC)S(=O)(=O)c3c(C)cc(C)cc3C)cc2)cc[nH]1	1857601700	JLHCWJPIGWOYER-UHFFFAOYSA-N	483.594	3.367	0	1	JGAF	
CCN1Cc2ccc(C(=O)N[C@@H](CCCNC(=N)CF)c3nc4c(OC)cccc4n3C)cc2C1=O	1857655322	OSTQXEORLQJVRO-IBGZPJMESA-N	494.571	3.345	0	1	JGAF	
Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cncc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)c1	1857748184	WYRLSEFOYJPMSO-ROUUACIJSA-N	469.464	3.242	0	1	JGAF	
CCC(C)=CC(=O)O[C@@H]1C(=O)[C@H](O)[C@@]2(C)CC[C@@H](O2)C(C)(C)C=C[C@H](C)C(=O)[C@@H](O)C[C@@H]1C	2356488554	QYBXOOVCAISOJS-XDARONAJSA-N	464.599	3.311	0	1	JGAF	
COc1ccc([C@H]2[C@H](C(=O)NCc3ccccn3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1	13147422	LXYCKQUKBQBADF-RPWUZVMVSA-N	461.518	3.334	0	3	JGAF	
CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NCC2CCCCC2)C(=O)N1Cc1ccc(F)cc1	61921710	WSQWRLBFOADLEV-QFIPXVFZSA-N	485.600	3.394	0	3	JGAF	
CSCC[C@@H](c1nnnn1C1CCCCC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1	72135837	OHVHBIMIYFMZPY-NRFANRHFSA-N	469.659	3.401	0	3	JGAF	
O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)c1ccccc1)C1CC1	198921157	BEJKFFQKNRGJSE-VXKWHMMOSA-N	453.970	3.257	0	3	JGAF	
CCOc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCN1CCOCC1	767998	DEEJRTJPVYSOFJ-JTHBVZDNSA-N	457.958	3.279	0	1	JGAF	
Cc1cc(C)cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)c1	4128061	OBZZZXOQQQORGK-YWZYQIPGSA-N	463.578	3.004	0	1	JGAF	
CC(=O)c1cccc(NC(=O)NCCCN2CC[C@H](Cc3ccccc3)C[C@@H]2C(C)(O)O)c1	13443650	NXVAVZFJAUFMKI-ZJSXRUAMSA-N	453.583	3.425	0	1	JGAF	
N=C(N)c1ccc(NC(=O)c2ccc3c(c2)N[C@H](CC(=O)O)CN(CCc2ccccc2)C3=O)cc1	13782911	GPDBRNCVMGUGBS-OAQYLSRUSA-N	485.544	3.177	0	1	JGAF	
COc1ccc(S(=O)(=O)N(Cc2ccc(Br)nc2)[C@@H](C(=O)O)C(C)C)cc1	28865170	SAQZCMSCRMAPLW-QGZVFWFLSA-N	457.346	3.153	0	1	JGAF	
O=C1N[C@H]2CCN(S(=O)(=O)c3cccs3)[C@H]2C(=O)N1c1ccc(Oc2ccccc2)cc1	36366983	VVGHXIBOQXYPNC-AZUAARDMSA-N	469.544	3.428	0	1	JGAF	biogenic
CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2Cc2nnnn2C)cc1	45340357	QMPWZGRVHHAAIP-UHFFFAOYSA-N	475.534	3.325	0	1	JGAF	
CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1CCCO	64540924	JOVIZXAUFBIUJG-UHFFFAOYSA-N	481.549	3.116	0	1	JGAF	
C[C@]1(c2ccccc2)CN(S(=O)(=O)c2ccc3c(c2)CCCN3C(=O)C(F)(F)F)C(=O)N1	72177130	FKTBNXFCVQFYNF-HXUWFJFHSA-N	467.469	3.157	0	1	JGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CC(C)C	82166028	GJIKINQFLHDHFT-ZEQRLZLVSA-N	486.657	3.057	0	1	JGAF	
Cc1cccnc1CN1CC[C@]2(NC(=O)N(c3ccc(-c4ccccc4)cc3)C2=O)[C@H](C(=O)O)C1	84713516	QTFWXVJHEFHBIN-CUNXSJBXSA-N	470.529	3.459	0	1	JGAF	
C[C@@H](NC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]2N1C)c1ccccc1	95665851	UHLYKTSJSJMFRM-VIMUQZJMSA-N	461.537	3.125	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C	95688509	VGIZUFWCBMAECV-JBYIUTFZSA-N	491.633	3.141	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)c1ccccn1	95708709	JXFMYOLOVGSNBD-QZTZHPFYSA-N	492.551	3.275	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95726825	JHXVNTAKRXRJDO-SELNLUPBSA-N	493.670	3.462	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@@H]1CN(C)C(=O)C1CC1	95730630	SBQRHQGOZJVRTE-SEPYTNNBSA-N	490.597	3.130	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95733638	OYGLGTZFOSPOAJ-PYEMCDTOSA-N	459.612	3.015	0	1	JGAF	
O=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@@H](CCn2cc(-c3ccccc3F)nn2)O[C@@H]1CO	95904486	JZSQBZHKQZNUBA-UCNVEGJOSA-N	457.481	3.344	0	1	JGAF	
CC(C)[C@@H](NC(=O)[C@H]1CC[C@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1	96272195	WIHIXSCKSFSENF-QSXDINTFSA-N	451.007	3.088	0	1	JGAF	
CC(C)[C@H](C)[C@@H](O)[C@@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)[C@@H]3CC[C@@]12C	100829773	IXVMHGVQKLDRKH-XSUOEQGQSA-N	480.686	3.390	0	1	JGAF	endogenous,in-man
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cc(F)ccc1C(=O)N2	114236150	YODJTHMUSBWPPF-UHFFFAOYSA-N	463.517	3.453	0	1	JGAF	
CCN[C@@H]1CCc2ccc(CNS(=O)(=O)c3cn(C)cn3)cc2[C@H]1Cc1ccc(F)cc1	142599170	ACNWCFDXVXOFLC-DHIUTWEWSA-N	456.587	3.288	0	1	JGAF	
Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(CN6CCOCC6)ccc5[nH]4)c3N)ccc2[nH]1	150057164	WRABCNDMFRHWIR-UHFFFAOYSA-N	455.522	3.184	0	1	JGAF	
COc1ccccc1N1CCN(Cc2ccc(C(=O)N3Cc4ccccc4C[C@H]3C(N)=O)cc2)CC1	169310375	BFCGJLIUTSLZTF-SANMLTNESA-N	484.600	3.070	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2Cl)[C@H](N)CC3)c1	199979344	PKWZWQUEZRSYIO-IFMALSPDSA-N	475.014	3.031	0	1	JGAF	
Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(=O)n(C)ccc2n1CC(=O)O	205443043	DQJGIQPAKWLZLE-UHFFFAOYSA-N	450.516	3.157	0	1	JGAF	
O=C(NS(=O)(=O)N1CC[C@H](O)C1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F	207006700	IMUKSSQOUCDNFP-JWDGYQHVSA-N	492.613	3.340	0	1	JGAF	
Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2/C=C/C(N)=O)CC1	218701051	KVWCOOOLXVRLJW-HWKANZROSA-N	489.477	3.500	0	1	JGAF	
C[C@H]1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@H]1NC(=O)c1ccc(Cl)s1	253651987	SZERSYJWIJWQNA-KBXCAEBGSA-N	488.972	3.380	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H](CO)CC(C)C)c1	299875779	DMDDVYWOMGXEOE-KIFXHHALSA-N	484.593	3.027	0	1	JGAF	
CC[C@H](O)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br	299884681	UGGJNRWCZSLIIQ-UQIDSAAFSA-N	477.355	3.445	0	1	JGAF	
COc1cc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2cc1C	586944848	YMEPMZRCDYIGQD-UHFFFAOYSA-N	476.986	3.491	0	1	JGAF	
Cc1nn(CCS(C)(=O)=O)c(C)c1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587847679	GSMKZAYTDSNCQH-WYRIXSBYSA-N	458.397	3.244	0	1	JGAF	
CCOC(=O)c1oc2ccc(CC[C@@]3(C)c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)cc2c1C	963218842	JJNNNWOYGAAILS-OSOCVKALSA-N	490.560	3.247	0	1	JGAF	
CC(=O)[C@](O)(C(C)C)[C@@H]1OC(=O)[C@@H]2[C@@H]1O[C@@H]1C=C3C4=C([C@H](O)C[C@]3(C)[C@H]12)[C@]1(C)CCC(=O)C[C@@H]1CC4	2356622970	PPVRVPDJLWAGFQ-DKQIDHKNSA-N	498.616	3.065	0	1	JGAF	
CC(C)=CCCC(C)=CCC[C@]1(C)Oc2c(c(O)cc3c2CN([C@@H](CO)C(=O)O)C3=O)C[C@@H]1O	2356638407	BWPFIDWJPVFHKS-YBXDKENTSA-N	473.566	3.321	0	1	JGAF	
COc1ccc2c(c1O)[C@]13CCN[C@@]14C[C@H]2O[C@]4(OC)[C@H](OC)[C@@H](OC(=O)C=Cc1ccccc1)C3	2356784394	OKJXULSSFGSEHT-YYUXZJDVSA-N	493.556	3.232	0	1	JGAF	
CSc1cccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCN(C3=CC=C[CH]N3)CC2)c1	2356825199	BIRGUXNOUWJJQC-XPNTWCBSSA-N	481.690	3.021	0	1	JGAF	
Cc1ccc2c(c1)NC(=O)[C@@H](CC(=O)NCCCN1CCN(c3cc(C)ccc3C)CC1)O2	6577579	NIQATHJCBKDUBY-XMMPIXPASA-N	450.583	3.030	0	3	JGAF	
COc1cccc(CNc2nc3cc(-c4cccc(C(=O)NCCO)c4)sc3c(=O)n2C)c1	61905799	YHNSFOZPQAPASL-UHFFFAOYSA-N	464.547	3.005	0	3	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)N[C@H](CO)CC(C)C)c1	4380653	DMDDVYWOMGXEOE-SSPYTLHUSA-N	484.593	3.027	0	1	JGAF	
CN1CCc2c(sc3ncn(CCN4CCN(c5cccc6ccsc56)CC4)c(=O)c23)C1	28530464	JNACHWYMQYDBPA-UHFFFAOYSA-N	465.648	3.483	0	1	JGAF	
COc1ccc([C@@H]2CC(=O)[C@H](C)[C@@H](c3ccc(OC)cc3)N2C(=O)CN2CCOCC2)cc1	28712958	YYZZJLCNMMKIOC-WMDMVVLCSA-N	452.551	3.256	0	1	JGAF	
CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1	38803870	XVLOVTVVPKSUGV-IZZNHLLZSA-N	493.629	3.238	0	1	JGAF	
CCc1nc(C(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCCN(C)C)cs1	82072573	DKDKAONTMWFJCZ-LJQANCHMSA-N	490.626	3.005	0	1	JGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1	82237050	FTJBVXOCPBSAKD-BULFRSBZSA-N	493.048	3.012	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccn1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95680982	RMPASBUWKQQWMR-IECBHUPTSA-N	468.598	3.436	0	1	JGAF	
CCC(=O)N1CC2(C1)CN(Cc1cccc(F)c1)[C@H](CO)c1c2c2ccc(OC)cc2n1C	95868464	HCLPQGQTVXTRKX-JOCHJYFZSA-N	451.542	3.365	0	1	JGAF	
C[C@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2C)c1ccccc1	95881685	XOPHINQZQCNQKH-AFIIBUEFSA-N	461.537	3.125	0	1	JGAF	
CN1CCN(c2ccc(Cc3nc4c(Nc5cccc(S(C)(=O)=O)c5)cccn4n3)cc2)CC1	96169632	HPNCKKUZOUXRKU-UHFFFAOYSA-N	476.606	3.219	0	1	JGAF	
CCOc1ncc(F)c(NC2=NCC3=C2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)n1	96172470	SLYNSBHZMCWFBL-HNAYVOBHSA-N	450.518	3.495	0	1	JGAF	
Cc1ccc(F)c(-c2nc(C(=O)Cc3cnccc3N3C[C@H](C)[C@@H](O)[C@H](N)C3)ccc2F)c1F	96177665	COZJWRAHOGJGJX-XFBIRTSGSA-N	470.495	3.439	0	1	JGAF	
CC(=O)N1CCC(Nc2ncc(C(=O)N[C@@H]3[C@H]4CC5C[C@@H]3C[C@@](O)(C5)C4)c(C3CCCC3)n2)CC1	101585350	RKZHFFSUFNRVLK-IDQIRUDGSA-N	481.641	3.226	0	1	JGAF	
COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)c(F)c4)n2)S(=O)(=O)CCC3)cc1	103260011	NSYBHEMAWIFLOF-UHFFFAOYSA-N	457.483	3.382	0	1	JGAF	
CC1(C)C(=O)[C@H]2C[C@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@](C)(C2=O)[C@@H]1CC(=O)O	169293842	UKTUQKGXNWDYAI-DUPYNDJGSA-N	470.518	3.246	0	1	JGAF	
COC1CCC2(CC1)Cc1ccc(-c3cncc(F)c3)cc1[C@]21N=C(N)N(C[C@@H]2CCO2)C1=O	201227554	IKBUZKRFZFXQIF-VYAADSEWSA-N	464.541	3.160	0	1	JGAF	
COc1c(Cl)cccc1N1CCN(C[C@H](O)CCNC(=O)c2cnc3ccccc3c2)CC1	473247237	BYXLAWSTXWDXIK-HXUWFJFHSA-N	468.985	3.200	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(F)cc4[nH]3)cccc12	586938793	XUKPCZSZWBLGFZ-IBGZPJMESA-N	497.600	3.204	0	1	JGAF	
CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cnnc(O)c5[nH]4)c3c2)cc1	586951865	CFRBPBNFRQPGMR-UHFFFAOYSA-N	478.490	3.179	0	1	JGAF	
COc1cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@]23CC(=O)c2cc(C)cc(N)c2O3)ccc1O	587411428	JETJALYYCLIPFX-DQEYMECFSA-N	463.442	3.423	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CN2C(=O)c3ccccc3S2(=O)=O)N1	587847436	XWAFFWFFVZFSSK-NSPYISDASA-N	453.333	3.182	0	1	JGAF	
CCOC(=O)C(=O)[C@H]1CCC[C@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1	963452895	ZYCMWPNWYYIIOH-WXJXEWBDSA-N	474.513	3.447	0	1	JGAF	
COc1cc([C@@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)ccc1OS(=O)(=O)c1ccc(C)cc1	963492446	QVSQCHFHOSHTEY-RDPSFJRHSA-N	483.542	3.474	0	1	JGAF	
CCCCN(C)C(=O)c1n[nH]c2cc(O)c(C(=O)N(C)c3ccc(N4CCOCC4)cc3)cc12	1772629227	RAYWRIGSWUEWLN-UHFFFAOYSA-N	465.554	3.254	0	1	JGAF	
Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)cc2)cc1-c1ccc2c(c1)C1(CC1)CNC2=O	1857592366	XFOUIZZKLDJUBR-UHFFFAOYSA-N	460.559	3.214	0	1	JGAF	
O=C(O)CCNC(=O)CCCSC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1	1857752399	ZVFKCTAAOWXXNR-FQEVSTJZSA-N	487.578	3.024	0	1	JGAF	
CC(C)[C@@H](O)C=C[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356380840	SKNLGWKCGJLAJY-YXRWIVDJSA-N	450.660	3.272	0	1	JGAF	
CCCCC[C@H](C[C@H](OC(C)=O)[C@@]1(Cc2ccc(O)c(OC)c2)CCN[C@H](O)C1)OC(C)=O	2356423153	PHNTUKRLIKEPIQ-HKTJVKLFSA-N	465.587	3.465	0	1	JGAF	
CC1=C(CO)C[C@H]([C@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O	2356434744	CMYBEXMBTPRVQX-PLHQXEFPSA-N	470.606	3.401	0	1	JGAF	
C[C@H]1C[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)[C@@H](O)C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@@H]3[C@@]2(C)O)OC1(C)C	2356501460	BCZIXMFNQQMCFI-QQURKPGLSA-N	478.670	3.239	0	1	JGAF	
CNCc1cc2c(cc1OC)[C@H](O)[C@H]([C@@H]1COc3ccc(OC)cc3[C@H]1O)[C@H](CCCOC)O2	2356563118	QKCVXOBFZZAVIC-RXSCFGLBSA-N	473.566	3.003	0	1	JGAF	
Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1ccccc1Cl	61930377	PPXIXWCMYMPZQM-SFHVURJKSA-N	475.876	3.172	0	3	JGAF	
C[C@@]12C[C@@H]3C(=O)N(Cc4ccccc4)CC(=O)N3[C@@H]1N(S(=O)(=O)c1ccccc1)c1ccccc12	203471097	NNVFPJODPXCBCA-MVNQZMKCSA-N	487.581	3.123	0	3	JGAF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)CC1CCCCC1	26376956	RDDQNTHNSQSBAC-BWAGFHJFSA-N	475.630	3.075	0	1	JGAF	
COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(OC(C)C)cc4)CC3)nc(N)c2cc1OC	27423932	FFTTWVXXAKPIFQ-JXMROGBWSA-N	477.565	3.378	0	1	JGAF	
COc1ccc([C@@H](Cc2ccccc2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1	28958038	ZOPWMEPOXLCRCK-FYYLOGMGSA-N	470.591	3.249	0	1	JGAF	
O=C(NC[C@H]1CC(Br)=NO1)[C@@H]1Cc2ccccc2N1C(=O)OCc1ccccc1	35952448	LIRVIUKLCZFMKI-AEFFLSMTSA-N	458.312	3.368	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4cc[nH]n4)cc3)cc2n(CCC)c1=O	40880789	CEGVPHFDDXVRAO-UHFFFAOYSA-N	450.499	3.450	0	1	JGAF	
CCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)n2)CC1	45385452	NKCANOGJFILVJL-UHFFFAOYSA-N	472.545	3.446	0	1	JGAF	
O=C(NCCc1ccccn1)c1ccc2c(c1)C[C@@H](c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2	66077847	MGKOBHKWIXCCQY-HXUWFJFHSA-N	492.539	3.399	0	1	JGAF	
Cc1cccc(N2CCN(C[C@H](O)CNC(=O)c3nc(C)n(-c4ccc(F)cc4)c3C)CC2)c1C	72106496	YDKYJZMWUFAYJC-XMMPIXPASA-N	479.600	3.158	0	1	JGAF	
CC(=O)O[C@@]12C=C(C)[C@H]([C@@H](C)C1)[C@@H]1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]12	169370929	XBSXKHOEIJSSGQ-VHHNXKLLSA-N	493.648	3.103	0	1	JGAF	
CC(=O)O[C@@]12C=C(C)[C@@H]([C@@H](C)C1)[C@@H]1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]12	169370931	XBSXKHOEIJSSGQ-VAZOZHDGSA-N	493.648	3.103	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C1CCCC1	211044972	BRPHOGJVARBKFY-DQLWACAZSA-N	498.574	3.312	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCOC[C@@H]4C)ncc3Cl)C2)cc1	261142819	NIXKBAAOLWDJHP-TWOQFEAHSA-N	459.978	3.210	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O	299885491	VOVPGZBASHUMPQ-GNLZIIPMSA-N	497.661	3.456	0	1	JGAF	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cccc(S(N)(=O)=O)c3[nH]2)c1	587051473	XUEHMECAOVEGOQ-MDZDMXLPSA-N	461.931	3.254	0	1	JGAF	
CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(C(=N)N)cc4[nH]2)cn3C2CC2)CC1	587172677	JWEXZKZOOQUMEC-UHFFFAOYSA-N	473.556	3.445	0	1	JGAF	
O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1	587201947	DJVFTKAFRQACCO-AWEZNQCLSA-N	462.256	3.466	0	1	JGAF	
CN(C)CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	653795852	XWCXXHRMKAAUTE-GOSISDBHSA-N	457.538	3.203	0	1	JGAF	
CC[C@]1(c2ccccc2OCC(=O)N(C)C)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21	962662657	IUAZWRTYCYIBQL-SXOMAYOGSA-N	461.562	3.454	0	1	JGAF	
Fc1ccc([C@]2(Cn3nnc(N4CCOCC4)n3)c3ccsc3CCN2Cc2cccnc2)cc1	962999512	SBDBZBMWICGHSW-RUZDIDTESA-N	491.596	3.107	0	1	JGAF	
Cc1ccc(-c2cc3c(=N[C@@H](Cc4ccccc4)C(=O)NP(=O)(O)O)nc[nH]c3s2)cc1	1772589301	FWELKNKHGIBMRD-SFHVURJKSA-N	468.475	3.321	0	1	JGAF	
CC(C)C[C@@H](NC(=O)/C(=C/c1ccccc1)CN1CCN(c2ccc(O)cc2)CC1)C(=O)O	1772602529	KJSWKWBSEWIRLC-FGNRIPBJSA-N	451.567	3.213	0	1	JGAF	
CCCSc1nc(Sc2nnnn2-c2ccccc2)c2ncc(=O)n(CC(C)C)c2n1	1857639747	DZBQHYBWDOZVEE-UHFFFAOYSA-N	454.585	3.472	0	1	JGAF	
COc1cc([C@@H]2O[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](OC)[C@H]2OC)cc(OC)c1O	2356388943	ZEFPDKIBPUPSFT-PABCKOPISA-N	450.484	3.278	0	1	JGAF	
COc1ccc2c(c1O)[C@]13CCN[C@@]14C[C@H]2O[C@]4(OC)[C@H](OC)[C@H](OC(=O)C=Cc1ccccc1)C3	2356784392	OKJXULSSFGSEHT-OZHRIXDDSA-N	493.556	3.232	0	1	JGAF	
C[C@@H](CCC(=O)N[C@@H](C(=O)O)[C@H](C)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356828842	ILNZVSWWWDJWPL-RDEPYVRTSA-N	493.685	3.344	0	1	JGAF	
CNCC(=O)N[C@H]1CCN2C(=O)c3cc(C=Cc4ccc(C(C)(C)C)cc4)ccc3NC(=O)[C@H]2C1	2356850536	PQWWYCHIHLAXNR-XUZZJYLKSA-N	474.605	3.415	0	1	JGAF	
CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N[C@@H]1c1ccc(Br)cc1F	61958859	JQIIWHYMPBAHGJ-MRXNPFEDSA-N	459.293	3.020	0	3	JGAF	
COC(=O)CC[C@@]1(C)[C@@H]2Cc3c(c(C)c4c(c3OC)C(=O)OC4)O[C@]2(C)C[C@H](O)[C@@H]1C(C)(C)O	13374473	LQLBJBHPDHBGLH-GVPCYFNDSA-N	476.566	3.095	0	1	JGAF	in-man
COc1ccc(C(=O)N(C)[C@H]2CCCN(CCCOc3ccc4c(c3)OCO4)C2)cc1OC	13558919	JXTLJSGFQMZGKV-IBGZPJMESA-N	456.539	3.438	0	1	JGAF	
O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCCC2=O)ccc2c1CCCC2	14964561	APUWJHNYSRMDBE-UHFFFAOYSA-N	471.579	3.489	0	1	JGAF	
Cn1cc(-c2cccc(F)c2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O	29128485	XEZYOPVIDOJUKL-UHFFFAOYSA-N	462.485	3.098	0	1	JGAF	
O=C1CC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCN1CCN(c2ncccn2)CC1	29250415	IFVHVXAOZIGOLZ-UHFFFAOYSA-N	469.589	3.124	0	1	JGAF	
COCCOc1cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c2cc1NC(=O)[C@@H]1CCCN1	42891795	PXVOZEZXKFLOOY-HNNXBMFYSA-N	485.928	3.471	0	1	JGAF	
CCCCCCc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1	66075889	SZPXRYYNSRDUBE-VOFPXKNKSA-N	456.004	3.025	0	1	JGAF	
COc1ccc(Oc2nc(NC[C@@H]3CCCO3)nc(N(CCO)Cc3ccccc3)n2)cc1	82066435	BCQIIUCSYVHUHK-NRFANRHFSA-N	451.527	3.262	0	1	JGAF	
CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCc4ccccc4)nn3c2)c1	84712902	VZNIRAZUNUQBIK-UHFFFAOYSA-N	479.566	3.190	0	1	JGAF	
C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1	84742045	RKLGJSYZCKSOIU-CALCHBBNSA-N	476.599	3.293	0	1	JGAF	
O=C(CNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)Nc1nc2ccccc2s1	95585801	ONPBXCZWSZUVLX-UHFFFAOYSA-N	455.499	3.364	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95730975	RIYOKFYBASFFQM-NGGVJXNZSA-N	467.566	3.196	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1cc2ccccc2[nH]1	100406062	ZEEBNGDATDEKFQ-LGVFNWMJSA-N	473.529	3.257	0	1	JGAF	
CN(Cc1ccccc1)C(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1	100628146	RJFBMFOAIJYXPN-KFDULEKRSA-N	488.584	3.037	0	1	JGAF	
CC(=O)O[C@]12C=C(C)[C@@H]([C@@H](C)C1)[C@H]1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]12	101177604	XBSXKHOEIJSSGQ-PBSPPOCLSA-N	493.648	3.103	0	1	JGAF	
O=C(N[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5)c1ccc(Cl)cc1	169693000	TXKIESIEWNDVGJ-HBDKFPAJSA-N	480.992	3.408	0	1	JGAF	
Cc1cc(CN2CCC(O)CC2)ccc1C(=O)Cn1ccc(OCc2ccc(F)cn2)cc1=O	169711391	HGUQDYPKMFDPQK-UHFFFAOYSA-N	465.525	3.109	0	1	JGAF	
C[C@H](NC(=O)c1cn[nH]c1)c1ccc(O[C@H]2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1	261072727	AJPKRWFANLHLJL-YWZLYKJASA-N	466.517	3.276	0	1	JGAF	
O=C(Cc1cccs1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)O	299868805	SIKSWRAHOAXJLA-GOTSBHOMSA-N	493.560	3.451	0	1	JGAF	
Cn1ccc(=Nc2ccc(C(=O)Nc3ccc(N(CCO)CCO)cc3)cc2)c2ccccc21	377805968	JNLXPMLFFFRCPA-UHFFFAOYSA-N	456.546	3.454	0	1	JGAF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(C(=O)OC)c(OC)c5[nH]4)nc3n2)cn1	587130090	JXEBTBPLIOVKCR-UHFFFAOYSA-N	496.478	3.402	0	1	JGAF	
CC1(C)O[C@H]2[C@@H](O1)[C@@H]([C@@H]1Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)O[C@@H]1OC(C)(C)O[C@H]21	587611534	SOLIJHRBGAROFJ-AMLXCLDDSA-N	470.474	3.119	0	1	JGAF	
CCOC(=O)[C@H](O)[C@H](C)[C@]1(C)c2c(F)ccc3c2C[C@@](C(=O)OCC)(C3)N1C(=O)OC(C)(C)C	962706431	JIKFCERWOHNTKV-LODUJLIPSA-N	479.545	3.252	0	1	JGAF	
Cc1c(O)ccc2c1[C@](C)(c1ccccc1NS(=O)(=O)c1cccs1)N[C@H](C(=O)O)C2	963487201	CLGSXXKOJCVYFC-JTSKRJEESA-N	458.561	3.425	0	1	JGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1c1cccc(C(F)(F)F)n1	963728682	HJVUVSOHSURIDA-VCOUNFBDSA-N	485.462	3.303	0	1	JGAF	
Cc1c(C(=O)N2CCC(c3nc4cc(F)ccc4s3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857585052	NYSMTIWVRAJGJA-UHFFFAOYSA-N	477.525	3.285	0	1	JGAF	
C[C@@H](Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O)c1cnc(=N)[nH]c1	1857609114	KUXDEBTVSHJYQF-YKGAUYNISA-N	469.292	3.302	0	1	JGAF	
CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3cc(C)ccc3NC(=O)[C@@]12C	36387222	JKFTWFFBNUHDCF-CCIIEHSASA-N	450.491	3.099	0	3	JGAF	
C[C@]1(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)CCN1C(=O)C/C=C/c1ccccc1	61897453	YVLDVFCPSRLZJN-FSNDINTDSA-N	464.490	3.187	0	3	JGAF	
CCN(CC)C(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=O)[C@H](CC(=O)NCCc2ccccn2)C1	61923503	QZYNTOCUTNSSEC-NRFANRHFSA-N	480.584	3.461	0	3	JGAF	
COc1ccc2c(c1)OC[C@H]1[C@@H]2N2C(=O)CN(C[C@@H]3CCCO3)C(=O)[C@@]2(C)[C@H]1c1ccccc1	61931358	LMUZKFCZVHJYTN-PGESSXHUSA-N	462.546	3.151	0	3	JGAF	
CC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCC(n2c(O)nc3ccccc32)CC1	72138174	OHVJXLYAEQSLQP-LJQANCHMSA-N	461.526	3.277	0	3	JGAF	
Cc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1	9860674	JEBFDLNPIHOASR-NDXORKPFSA-N	457.621	3.426	0	1	JGAF	
CCCS(=O)(=O)CCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1	13746890	IHWDRRSOESYZGS-AJSBUHFISA-N	475.563	3.090	0	1	JGAF	
N=C(N)c1ccc2[nH]c(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4cc(F)ccc4O)c3O)nc2c1	14956753	DYRLXWPGPHQSRF-CYBMUJFWSA-N	478.436	3.374	0	1	JGAF	
O=C(Cc1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3S(=O)(=O)Cc3cccnc32)CC1	26508244	RBCWAGVVOIATDZ-UHFFFAOYSA-N	495.988	3.323	0	1	JGAF	
CC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1	58576052	WAPQNUZQZHXMIA-PMACEKPBSA-N	496.926	3.302	0	1	JGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OCCN)cs1	82074520	FYQZUUPRUZUFLN-IBGZPJMESA-N	469.563	3.026	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1F)CC31CN(C(=O)C2CCOCC2)C1	95663553	ZCPJFEKAJBIDRO-XMMPIXPASA-N	493.579	3.371	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C	95689661	JABHCOSNXLYONB-NJNPRVFISA-N	491.633	3.141	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(Cc2cncnc2)C[C@@H]1C	95690238	DRUGZYWRQAVALM-JXQFQVJHSA-N	498.628	3.013	0	1	JGAF	
COc1cccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(-c4cccnc4)cc2)[C@@H]3CO)c1	95875480	ZNJPETLGTWUMNC-PVHODMMVSA-N	493.629	3.371	0	1	JGAF	
O=C1NCCN(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)[C@H]1c1ccc(F)cc1	96170604	USWLMQGMSHWOIS-SVEHJYQDSA-N	493.542	3.431	0	1	JGAF	
CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(N(C)C)cc2)CC1	96938982	OYLDLOCHYLKBMU-UHFFFAOYSA-N	454.569	3.221	0	1	JGAF	
CCOC(=O)[C@@]1(Cc2ccc(O)cc2)N[C@@H](c2ccco2)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21	169301390	BXGQZRQQVFJAKT-CQAGSAPUSA-N	478.476	3.119	0	1	JGAF	
CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	169353162	VGVBIXXFDSOSQR-SNEAKFKVSA-N	495.620	3.278	0	1	JGAF	
Cc1ccc(-n2nc(C3CN(Cc4ccccn4)C3)cc2NC(=O)c2cnn3cccnc23)cc1	204765915	GKNCETURFMGBBV-UHFFFAOYSA-N	464.533	3.470	0	1	JGAF	
C[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccc(C(F)(F)F)cc1	205026288	VWAAMJVETWDLFF-SOOGHKCXSA-N	472.431	3.071	0	1	JGAF	
CN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc(F)cc4)o3)cc2Cl)CS1(=O)=O	209000232	GHVBKTVASKIYHA-KRWDZBQOSA-N	455.924	3.063	0	1	JGAF	
Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)C[C@@H]5C[C@H]6CC[C@H]5C6)CC4)c(F)c3)C(=O)O2)nn1	253651211	MLKCEMFAEYMVSN-XWUOBKMESA-N	496.587	3.226	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O	299876862	GJRCYEALCZEIKO-FVTFTPSCSA-N	469.607	3.023	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(CO)cc4)nc3c2)c(=O)n(-c2ccccc2)n1C	586895422	GJEWOKRNLGISBC-UHFFFAOYSA-N	489.557	3.321	0	1	JGAF	
O=S(=O)(NCc1nc2cc(-n3cccn3)c(F)cc2[nH]1)c1ccc(Br)s1	586941722	DOEILMHSZXUXSG-UHFFFAOYSA-N	456.322	3.190	0	1	JGAF	
COC(=O)[C@@H]1CN(C)CC[C@]12c1[nH]c3ccccc3c1C[C@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1	963013012	HUVBNBWHQKQAQC-JDRJUVJTSA-N	495.963	3.293	0	1	JGAF	
Cc1cc2c(cc1O)[C@@H](c1cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c1)N[C@H](C(=O)O)C2	963529810	YSPHBZDDSIHFOA-JTHBVZDNSA-N	467.566	3.446	0	1	JGAF	
NC(=O)c1cccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@H]3COc4ncccc4O3)cc2=O)c1	1772656679	PKCRXNYDXRBYDX-QFIPXVFZSA-N	481.508	3.451	0	1	JGAF	
COCCNC(=O)[C@H](c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1	4092786	YXMIEABNTZKBLU-VWLOTQADSA-N	466.582	3.384	0	3	JGAF	
COC(=O)C[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C	3800018	ISEZDXIGVXIORK-BQQUOAEZSA-N	473.635	3.497	0	1	JGAF	
CN(C)CCc1c[nH]c2ccc(Cc3nc(Cc4ccc(NS(C)(=O)=O)cc4)no3)cc12	13827487	RLRTXTNPUBQHCW-UHFFFAOYSA-N	453.568	3.208	0	1	JGAF	
Cc1nnc(N2CCN(C(=O)NC[C@H]3CCCO3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12	20597911	IEIICUNATMURHG-LJQANCHMSA-N	469.977	3.096	0	1	JGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H]3CC[C@H](O)C=C3Br)cc2)cc1	27657942	ZXQRCQILIYTPOF-ZAAXVRCTSA-N	496.379	3.143	0	1	JGAF	
CN(C)C(=O)N1CCn2cc(C3=C(c4cccc5ccoc45)C(=O)NC3=O)c3cccc(c32)C1	28125630	XVPJMVOASKOHIR-UHFFFAOYSA-N	454.486	3.452	0	1	JGAF	
Nc1ncnc2c1ncn2OCCOCP(=O)(OCc1ccccc1)OCc1ccccc1	28768870	AUPWTJBEUKMFPP-UHFFFAOYSA-N	469.438	3.438	0	1	JGAF	
CN(C[C@@H](CCN1CCC(N2CCOC2=O)CC1)c1ccccc1)S(=O)(=O)c1ccccc1	32053310	RBKFPXBLPYZBDH-JOCHJYFZSA-N	471.623	3.398	0	1	JGAF	
O=C(O)CCC/C=C/C[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1CNC(=O)CNC(=O)CSc1ccccc1	34156816	SPDCRJBFMONBLH-GDVSXTRFSA-N	460.596	3.006	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CCC(F)(F)F)CC[C@@H](N[C@@H]2CCOC[C@H]2F)C1	66073736	VOTFTZKGSDZWFG-RIOOZCNISA-N	477.543	3.052	0	1	JGAF	
O=C(O)c1cc(-c2ccc(/C=c3\sc4nc(=O)c(-c5ccccc5)nn4c3=O)o2)ccc1Cl	73139438	BCPIICBUTSBSAB-WQRHYEAKSA-N	477.885	3.338	0	1	JGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1[C@@H](C)CC	82236098	VDHPFPLRLFZUDZ-GLYQVZKVSA-N	486.657	3.057	0	1	JGAF	
O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1c2cccc(O)c2C(=O)N1CCc1ncc(F)cn1	95555327	LPQIVQULTGLWTO-HXUWFJFHSA-N	490.413	3.276	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(Cc2cncnc2)C[C@H]1C	95686953	IRNPCFDVIGIBFB-YDIMBITNSA-N	498.628	3.013	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@@H]1CN(C)C	95847968	DVBAVVCNAPUDID-CKJXQJPGSA-N	458.534	3.251	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1cccc(Cl)c1	100405876	NXUBZENTAKDYCG-KNKQGSTJSA-N	468.937	3.429	0	1	JGAF	
O=C(c1cc2cc(Nc3nccc(-c4cc(OCCCO)ccn4)n3)ccc2[nH]1)N1CCCOCC1	144297445	DMAQKRQPHGLJJF-UHFFFAOYSA-N	488.548	3.387	0	1	JGAF	
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H](C)n1nncc1CN3S(C)(=O)=O	144422937	AKXKWVKQWVIUCK-GFCCVEGCSA-N	469.498	3.079	0	1	JGAF	
COC(=O)[C@@H]1CNC[C@H](N(CC(C)C)C(=O)c2cnc(C(C)(C)C)nc2NCc2ccco2)C1	147302128	XWKPQIHEQDPCKK-ZWKOTPCHSA-N	471.602	3.229	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@@](F)(CN)CC1	169699559	FZOYIDXYLVSURK-NRFANRHFSA-N	479.532	3.314	0	1	JGAF	
CS(=O)(=O)Nc1ccc(CNC(=O)N[C@@H]2CC(CF)(CF)Oc3ccccc32)cc1F	169704442	LGDKZRMETPBUEO-QGZVFWFLSA-N	457.474	3.198	0	1	JGAF	
CCC[C@H](C(=O)NCc1ccccc1)n1c(O)c(CCCCN)n(Cc2ccccc2)c1=O	169715824	MOMAFZULBGDHJJ-JOCHJYFZSA-N	450.583	3.343	0	1	JGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC[C@]5(CCCN5)C4=O)cn3)nc2n1C1CCCC1	205545903	NWPCVRCQSLMEDM-AREMUKBSSA-N	488.596	3.246	0	1	JGAF	
C[C@@H](CO)Nc1ncc2ccc(C(=O)N[C@H](c3ccc(Cl)c(F)c3)c3ccn(C)n3)cc2n1	207574903	GKZWFJMAJYLENT-YEJXKQKISA-N	468.920	3.468	0	1	JGAF	
O=c1nc(OC[C@H]2CCCO2)cc2n1CCc1cc(OCc3cccc(-c4cncnc4)n3)ccc1-2	209703648	DCSIDQKAMACXGI-JOCHJYFZSA-N	483.528	3.455	0	1	JGAF	
CC(=O)O[C@H]1[C@H]2[C@H](C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]31C)OC(=O)[C@@H]2CNc1ccc(C)c(C)c1	299885004	UUMYPOJKEURJMU-BUPKTMRGSA-N	487.593	3.163	0	1	JGAF	
COC(=O)c1cc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2cn1	586955421	XSQDNSSVNBZTIU-UHFFFAOYSA-N	450.520	3.466	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2c(O)nc(=O)n(Cc3ccccc3)c2N)N1	587756352	DDUGJJYCMPIFFC-IPQOISQHSA-N	473.346	3.279	0	1	JGAF	
O=S(=O)(c1ccccc1)n1cc(Cn2cc(-c3cc4cccnc4[nH]3)nn2)c2cccnc21	653796623	NFVLYONPIXFBBA-UHFFFAOYSA-N	455.503	3.456	0	1	JGAF	
CCOC(=O)[C@]1([C@H]2CN(Cc3ccccc3)CCC2=O)c2cc(OC)c(OC)cc2C[C@H](C)N1C	962561533	DAFHMFZSSKIQNY-ZZLYJBIYSA-N	480.605	3.430	0	1	JGAF	
CC[C@H](c1ccccc1)[C@H]1C(=O)Oc2ccccc2[C@]12c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	963216572	DUQWXUKHIPWNHX-NFRIFIEYSA-N	496.567	3.140	0	1	JGAF	
CC(C)Nc1cc(-n2ncc3cc(C(F)F)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O	1772626022	MPLAGAZWVMTNAA-MRXNPFEDSA-N	450.465	3.412	0	1	JGAF	
COc1ccc(Cc2nc(=O)c3c(C)nc([C@@H](CC[C@@H](O)c4ccccc4)[C@@H](C)O)n3[nH]2)cc1OC	1772634579	JXGMRVXIFFTDMM-JRGCBEDISA-N	492.576	3.312	0	1	JGAF	
Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(C(=O)N(C)C)ccc2n1C/C(F)=C/CN	1857609275	NJTKSIQWDDYXEM-ODLFYWEKSA-N	472.586	3.381	0	1	JGAF	
O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)Nc1ccc2ncsc2c1	1857614800	AYJXNNDSGPWNSJ-UHFFFAOYSA-N	499.596	3.302	0	1	JGAF	
C[C@H](CCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O	2356345147	KNTSMTUFIKIJQO-RPJSCTLLSA-N	477.554	3.380	0	1	JGAF	
CC1=CCC[C@@]2(C)CC[C@@H](C(C)(C)O[C@H]3O[C@H](COC(=O)CC(C)C)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]12	2356596375	HFJKFNGFKCNMEQ-DBTDIRCGSA-N	468.631	3.341	0	1	JGAF	
CN(C)CC(=O)N[C@H]1C[C@@H]2O[C@@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(C2=CCCCC2)cc1	95866639	AKKDINSUGWCESY-NRWDCXGPSA-N	456.627	3.320	0	3	JGAF	
CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(Cl)cc1)C(=O)[C@@H]1CCCN21	8602796	ONFYALQQFGAVBC-FQEVSTJZSA-N	491.013	3.325	0	1	JGAF	
Cc1ccc(CNC(=O)CN2C(=O)[C@H]3CCCCN3c3ccc(C(=O)N4CCCC4)cc32)cc1	8610724	PLGBWSGLFSVEMT-HSZRJFAPSA-N	460.578	3.253	0	1	JGAF	
COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)COc3ccccc3)n(C)n2)cc1OC	8635492	HBRLGUHLKWLDDW-WPYKKVEZSA-N	490.604	3.477	0	1	JGAF	biogenic
COCCN(CCCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1	26836539	MYEOTVLVFXUTJL-UHFFFAOYSA-N	466.607	3.371	0	1	JGAF	
CC[C@@H]1O[C@@]2(C)[C@@H](O)[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)O[C@]1(C)[C@@H]2OC(C)=O	28539450	QXCOFYWOWZJFEA-OFHHSRRESA-N	460.523	3.100	0	1	JGAF	
CN(C)CCc1ccc(Nc2ncc3c(=O)c(C(N)=O)cn(-c4ccc5c(c4)CCC5)c3n2)cc1	29125378	GKUCGQORCFZCKA-UHFFFAOYSA-N	468.561	3.216	0	1	JGAF	
CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C)cc1c2C[n+]1ccccc1C	29127065	WKYOSDNEHNBCKF-GDLZYMKVSA-N	482.560	3.422	0	1	JGAF	
CCO/C(O)=C1\C(COCCn2ccnn2)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	29479714	ZAJHCZHMCSUPTQ-QGWGWZPUSA-N	460.918	3.440	0	1	JGAF	
CC(=O)c1cc(NC(=O)c2cccc(I)c2)ccc1OC[C@@H](O)CNC(C)C	31416247	INNWGBHHCCXSGM-SFHVURJKSA-N	496.345	3.484	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3ncn(CCC(C)C)c2c31	40956373	SIGDPZIUHAFJGR-SANMLTNESA-N	458.518	3.475	0	1	JGAF	
COc1cccc(CCNc2nc(N3CC[C@@H](NC(C)=O)C3)nc3cc(OC)c(OC)cc23)c1	82128578	SJVINALEGMFNPC-GOSISDBHSA-N	465.554	3.025	0	1	JGAF	
COc1ccc(CCNc2nc(N3CCC[C@@H](C(N)=O)C3)nc3cc(OC)c(OC)cc23)cc1	82131388	FSVCVEISWAROMW-QGZVFWFLSA-N	465.554	3.012	0	1	JGAF	
Cc1ncsc1CCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)[C@@H](c1ccccc1)CN2	82208590	IAYHYAXQKYRXKX-HXUWFJFHSA-N	475.574	3.350	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccnc1)C[C@H](C)[C@H](OC)CN(C)C2=O	95680788	BQGUFPTYIISMOH-XLNZFTOWSA-N	468.598	3.436	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95687698	AKGRYRXGPVSFRJ-YTZAWJCFSA-N	467.566	3.291	0	1	JGAF	
COc1cccc(NC(=O)Nc2ccc3c(c2)OC[C@H](C)NC[C@@H](C)[C@H](OC)CN(C)C3=O)c1	95690102	NAQHKEYVSHPAHI-SAHWJRBASA-N	470.570	3.433	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccc(Cl)cc3)O[C@H]1CO2	95892291	BALJBLZYDGZLCK-NWSQWKLXSA-N	485.968	3.386	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccn1	95901363	NEIYJWUOHWDBGR-GUAAGHCTSA-N	494.592	3.237	0	1	JGAF	
O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCc1cc(F)cc(F)c1	95905170	VYRLSVAEDHJUCK-SLFFLAALSA-N	499.436	3.496	0	1	JGAF	
CCCCNC(=O)c1c(CS(=O)(=O)c2ccccc2)noc1C(=O)NCc1ccccc1	103209469	IHBVQWWMUUZPGW-UHFFFAOYSA-N	455.536	3.108	0	1	JGAF	
CNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1	103283467	NRWASCVTZULAQF-UHFFFAOYSA-N	479.942	3.282	0	1	JGAF	
Cc1cnc(N2CCN(CC[C@H]3CC[C@H](NC(=O)CC4CCOCC4)CC3)CC2)c2c1OCC2	169697059	ADDORVGWJJXKFK-DKXQDJALSA-N	470.658	3.329	0	1	JGAF	
NC(=O)c1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(NC(=O)c2ccc(Cl)nc2)c1	473114662	OILGIDRGZLDETG-UHFFFAOYSA-N	487.903	3.489	0	1	JGAF	
CCn1cc([C@@]2(CN3CCOCC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cn1	587339913	GVLADLFLFVVQPC-ILBGXUMGSA-N	451.498	3.334	0	1	JGAF	
CCOC(=O)[C@H]([C@@H]1CCS(=O)(=O)C1)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587378123	UTBAYDCZDIYXNK-VEYHEZRMSA-N	476.522	3.263	0	1	JGAF	
CCO/C(O)=C1\C(C)=NC(=S)N[C@@H]1c1c(OCC(=O)N2CCOCC2)ccc2ccccc12	617981666	PNKRQMJMVMQOML-HFEWCJDKSA-N	469.563	3.274	0	1	JGAF	
CC(C)(CO)n1cc(C(=O)c2cc(NC(=O)Cn3ccc(C(F)(F)F)n3)ccn2)c2cnccc21	1772587101	NZWCEGUGLCRMPI-UHFFFAOYSA-N	486.454	3.244	0	1	JGAF	
COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCCCCN2C=CN(C)C2=CN=O)cc1	1857546021	IDONUYYOBNYYSO-UHFFFAOYSA-N	457.575	3.393	0	1	JGAF	
CC[C@H](C)CCCCCCC[C@H](O)CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)O	2356430029	BMMGKKOOKSVEEE-XSDIEEQYSA-N	486.650	3.479	0	1	JGAF	
CC(C)c1c2c(c(OC3CCCC3)c3c(=O)cc([C@@H](O)CCNC(=N)N)oc13)C[C@H](C(C)(C)O)O2	2356745975	JYXAZLIHOOJMAV-QFBILLFUSA-N	487.597	3.219	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(N3C[C@H](C)O[C@@H](C)C3)c(=O)cc1[C@H](NC(C)=O)CC2	2130209	WTMHRKQOXGBBNU-CKJXQJPGSA-N	482.577	3.477	0	1	JGAF	biogenic
O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1OC[C@@H](O)CCc1cccc(C(F)(F)F)c1	3940620	XLSNJVCYRKKOFS-YWZJRVKWSA-N	460.489	3.327	0	1	JGAF	
O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1Cc2ccccc2C1=O)OCc1ccccc1	5957058	PAERWINHNYSKGS-ZEQRLZLVSA-N	486.524	3.339	0	1	JGAF	
CCN(CC)C(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	13833776	CWALJOVPZNASNJ-RPWUZVMVSA-N	495.620	3.493	0	1	JGAF	
Cn1nnnc1-c1cccc(NC(=O)NCC2CCN(CCCc3ccc(F)cc3)CC2)c1	28341517	IYNWAYIPRKOYBN-UHFFFAOYSA-N	451.550	3.483	0	1	JGAF	
O=C(CN1CCN(C(=O)CCCCN2CCN(c3ccccc3)CC2)CC1)Nc1ccccc1Cl	28646742	ZZZBXOYAIBRFJY-UHFFFAOYSA-N	498.071	3.415	0	1	JGAF	
CS(=O)(=O)Nc1cccc(OCCN2CCC(Cc3ccc4c(c3)NC(=O)CC4)CC2)c1	49067044	ZBISUMKKQFCYDI-UHFFFAOYSA-N	457.596	3.276	0	1	JGAF	
O=C(NCCO)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1	82197402	ZYNXOXDGGGJBMX-ILBGXUMGSA-N	489.572	3.215	0	1	JGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CC(C)C	82236350	KULDPIFQKUWOGI-DQEYMECFSA-N	494.636	3.266	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1cc3c(cc1[C@H](OC(C)=O)[C@H]1COC(=O)[C@]1(C)C2)OCO3	85540012	PCFCVUZAHKQESN-YFLQWDEBSA-N	470.474	3.448	0	1	JGAF	biogenic,in-vitro
Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)CC1CC1)[C@@H](C)CN([C@@H](C)CO)C2=O	95859274	UMOZNKGHKZWMME-PONJGIIJSA-N	499.612	3.497	0	1	JGAF	
COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)C4CC4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95860756	UMADZZSLFLIMQW-DGUDUIIESA-N	495.620	3.396	0	1	JGAF	
COc1cc(Nc2nccc(Nc3c(N[C@H](C)C(C)(C)C)c(=O)c3=O)n2)cc(OC)c1OC	101595902	MVZRHVDFODTTPE-GFCCVEGCSA-N	455.515	3.432	0	1	JGAF	
Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2	103269457	UNNBPRPBPZDZLA-HIIXOTBNSA-N	455.020	3.151	0	1	JGAF	
N[C@@H]1CCc2ccc(OCCNS(=O)(=O)[C@H]3CCNC3)cc2[C@@H]1Cc1ccc(Cl)c(Cl)c1	142921336	FVELZXAKKQBPDW-GREBRCKQSA-N	498.476	3.253	0	1	JGAF	
C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)[C@@H]2C[C@@H]2[C@@]23C[C@@H]4C[C@@H](O[C@]4(C)C2)[C@H]13	195219095	FFEGNHIPMUDAMB-OXWQXQSDSA-N	455.507	3.314	0	1	JGAF	
CC(C)CC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCCC1=O)CC2(C)C	219023828	FMNIQMREQAGKPU-UYAOXDASSA-N	491.627	3.128	0	1	JGAF	
CC1(C)[C@@H]2O[C@@H]2C(=O)[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	299873028	BGMZEOAHMJFCCM-TYRDDVEESA-N	454.519	3.409	0	1	JGAF	
C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	299887776	ZJWDBHSROYPIDG-PCFDJQJPSA-N	474.901	3.135	0	1	JGAF	
CC(C)Oc1ccc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586934367	GSBVQEHDZMPLMH-OAQYLSRUSA-N	495.605	3.464	0	1	JGAF	
O=S(=O)(c1cc(Br)cc(-c2nc3ccc(Cl)nc3[nH]2)c1F)N1CCOCC1	587136082	BCMFJMBRBKYNLS-UHFFFAOYSA-N	475.727	3.201	0	1	JGAF	
O=C(O)CCC(=O)NC[C@@]1(c2ccccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587567342	GNRXMROZBDACOK-RDGATRHJSA-N	465.433	3.369	0	1	JGAF	
O=C(O)CCNC(=O)C1=C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2O1	587570116	ICARGBRHZXRKIW-ATIYNZHBSA-N	473.437	3.117	0	1	JGAF	
COc1cc([C@@]2(C(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OC	587806541	JZEOXPAUILQJSQ-CFMSYZGJSA-N	454.292	3.476	0	1	JGAF	
COc1cc(Br)c2c(c1)NC(=O)[C@@]21N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962761928	IETRFFFAWJMGGF-KSSFIOAISA-N	455.230	3.299	0	1	JGAF	
COC(=O)c1ccc(C(=O)OC)c(-n2cccc2[C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1	963228904	OQSFFOWYKOUYSN-XUZZJYLKSA-N	485.496	3.287	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ccccc2C[C@H]1C(=O)Nc1ccccc1OC)c1ccccc1	1772614976	JUXJGXGRLAAUNQ-WYRQLCSISA-N	486.572	3.057	0	1	JGAF	
COc1cc(C(=O)N[C@H](c2nc(C(=O)N3CCC(=O)CC3)cs2)C(C)C)cc(OC)c1OC	1772620139	DXWAUHUKOUZPRT-IBGZPJMESA-N	475.567	3.101	0	1	JGAF	
CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4OC(F)(F)F)C3)n2)c1	1772652053	YUVWDDFESMEJDQ-UHFFFAOYSA-N	474.443	3.389	0	1	JGAF	
COc1nc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(=Nc2ccccc2NC(C)=O)[nH]1	1857774105	JQFHHFRCOBXRPC-UHFFFAOYSA-N	482.976	3.153	0	1	JGAF	
O=S(=O)(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1	2356597829	VVYWSGLEXVPZCI-LGVFNWMJSA-N	489.085	3.151	0	1	JGAF	
C[C@]12CC[C@@H](OC(=O)Nc3ccccc3)[C@](C)(CO)[C@@H]1CC[C@H](O)[C@H]2CC(=O)N1CCOCC1	2356761538	NJBYXQCXAWUUBT-XCMNAJHXSA-N	474.598	3.038	0	1	JGAF	
CCCN(CCOC)c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3)nc2n1	3955217	RUSFRZRGIQMPSV-UHFFFAOYSA-N	467.570	3.430	0	1	JGAF	
CCCN1C(=O)C[C@]2(C1=O)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12	13601210	JORKOEPCFSRJJY-QFIPXVFZSA-N	473.298	3.178	0	1	JGAF	
Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc5cccnc45)CC3)ccc2s1	22932404	VGAYGVMURZZZPI-HXUWFJFHSA-N	491.617	3.149	0	1	JGAF	
COc1cccc(N2CCN(CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)c1	29123436	VZVXAXHVFDCNQQ-UHFFFAOYSA-N	497.599	3.223	0	1	JGAF	
CC(C)n1nc(C(=O)NCCN2CCC(NC(=O)NCc3ccccc3)CC2)c2ccccc21	29568804	DIHAJJSRNGOINM-UHFFFAOYSA-N	462.598	3.311	0	1	JGAF	
CCN(C(C)=O)[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O	36221629	CJODJTREZJNDLK-BYDLNXCSSA-N	459.539	3.305	0	1	JGAF	
CC(C)(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OCCO)nc21	66101883	OBWUMMHTKCOYHL-GOSISDBHSA-N	492.931	3.429	0	1	JGAF	
COc1cc2nc(N3CCCN(C)CC3)nc(NCc3cc(OC)c(OC)c(OC)c3)c2cc1OC	82130990	RHGIHIAFGCKOCC-UHFFFAOYSA-N	497.596	3.427	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCCSC	82218592	BJXGRVIMLSCIAA-FCHUYYIVSA-N	456.608	3.293	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2OC[C@H](C)NC[C@H]1C	95692128	PSXVKIUCJIMJLV-ZMPRRUGASA-N	496.029	3.234	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccnc2)Oc2ncc(-c3ccccc3)cc2C1=O	95700483	FOQJTLQVSZVBCB-IMWIBFENSA-N	474.561	3.136	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CCN(Cc2cccc(F)c2)CC1	95793767	ARVDZKRDQMHBGS-JOCHJYFZSA-N	487.597	3.158	0	1	JGAF	
COCC(=O)N1CC2(CN(Cc3ccc(Cl)cc3)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO	95867683	BZEIZDCGDFUHRQ-OAQYLSRUSA-N	469.969	3.106	0	1	JGAF	
Cc1cccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5cn(C)cn5)C[C@@H]34)cc2)c1	95873778	QKDZBPPOMHIQFZ-GNKBHMEESA-N	480.634	3.009	0	1	JGAF	
CCC(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)NCc3ccc(Oc4ccccc4)cc3)CC[C@@H]21	95886925	KQYBQJLCTNVZAB-WQDFSMHNSA-N	482.577	3.031	0	1	JGAF	
N[C@H]1CCCN(c2ccc(N3C[C@@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2F)C1	113087023	BPEKZRXHJUFHAM-GXTWGEPZSA-N	452.939	3.223	0	1	JGAF	
C[C@H]1CN(CC2CCOCC2)CCN1C(=O)N1Cc2c(NC(=O)c3cccc(F)c3)n[nH]c2C1(C)C	149493063	PHMRZDOLFNCWNI-KRWDZBQOSA-N	498.603	3.405	0	1	JGAF	
COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCN(C)C)CC2	169329125	ZHLFHRUAVMROIS-KRWDZBQOSA-N	490.984	3.457	0	1	JGAF	
COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)CN(C)C)cc2)CC3)cc1	201957533	CZBWIXAYGAYPND-UHFFFAOYSA-N	461.566	3.022	0	1	JGAF	
CNC(=O)c1cc(OC)cc(N(CC(C)(C)O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204149415	SGPDKZMOPAHQPP-UHFFFAOYSA-N	460.538	3.308	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1CC[C@H](N)[C@H](F)CO1	216889467	GVRONTFMKDHPGJ-MBNYWOFBSA-N	466.489	3.173	0	1	JGAF	
CC(=O)OC/C1=C/C/C=C(/Cl)CC[C@H]2C[C@@H](OC(=O)CC1)[C@@H]([C@H](O)/C=C(\C)CC(=O)O)O2	238747825	GJJSIFLXJIZTHA-NLJIZNAKSA-N	470.946	3.414	0	1	JGAF	
CC1=C(CO)C(=O)O[C@@H]([C@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@@]2(C)[C@@H](O)C[C@H](O)C[C@H]2C[C@H]4O)C1	255264252	SDKCDRJQTROCMC-DDGVGOSPSA-N	476.654	3.208	0	1	JGAF	
CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@H](C(=O)OCc2ccccc2)C(C)C)ccc1N	299866934	WZXNZGDLXXYLLF-UNMCSNQZSA-N	454.571	3.223	0	1	JGAF	
Cc1ccc2nc(N3CCN(C)CC3)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(=O)n2c1	587591826	XCVFYUDDWVOQKW-ATIYNZHBSA-N	498.539	3.163	0	1	JGAF	
COC(=O)c1c(CC(=O)O)[nH]c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587793597	RKBARCVDYBFSCN-GWNMQOMSSA-N	453.308	3.436	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H]1OC(C)(C)O[C@@H]1CO[C@]21COC(C)(C)O1	587837185	DCIWHIPPILFBPD-OKSAWTLCSA-N	472.351	3.347	0	1	JGAF	
CC(=O)[C@H](CS(=O)(=O)c1ccccc1)[C@@]1(C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962971207	HEBWPUQWGMUQDV-XXHMAFKTSA-N	471.909	3.111	0	1	JGAF	
COCCNc1nc(SC)ncc1[C@@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963141809	KTFBHWCLFIZGKU-ZIAGYGMSSA-N	481.600	3.049	0	1	JGAF	
Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NCc1ccccc1[C@H](O)CO	1772593248	XKMLPCCJHUTNKX-OAQYLSRUSA-N	467.472	3.456	0	1	JGAF	
Cc1cc(C2=NN(C[C@@H]3CC(Br)=NO3)C(=O)Cc3cc4c(cc32)OCCO4)cc(C)c1N	1772598233	AUEHVKZCUPPOIK-INIZCTEOSA-N	499.365	3.291	0	1	JGAF	
O=C(C1COC1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(C4CC4)cn23)CC1	1857770953	HLOFZSMAMJMDDK-UHFFFAOYSA-N	451.958	3.218	0	1	JGAF	
CCN(CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1)Cc1ccccc1	1911586218	CVSXIGSVQBURIN-UHFFFAOYSA-N	465.619	3.427	0	1	JGAF	
COC(=O)[C@]1(C)CCC[C@]2(C)[C@H](CCC(C)=C[C@H](O)[C@@H]3OC(=O)C=C3C)[C@](C)(O)C[C@H](O)[C@@H]21	2356378149	XTBDCOLQKPTUSD-WLPXOEOUSA-N	464.599	3.063	0	1	JGAF	
C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)O[C@]12CC[C@H](C(=O)O)CN2	2356457181	GPTPCRUWEMJUEE-CBTQRBPVSA-N	459.627	3.322	0	1	JGAF	
CC(=O)NCCCN(CCCCNC(=O)C=Cc1ccc(O)cc1)C(=O)C=Cc1ccc(O)cc1	2356494013	OROUPGAZCMLNGW-UHFFFAOYSA-N	479.577	3.076	0	1	JGAF	
CCCCC[C@@H](C)C[C@H](C)CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356524215	VFLYULAVOFVIAM-UHVUOJNHSA-N	454.604	3.049	0	1	JGAF	
C[C@@H]1C(=O)O[C@H](c2cc(O)cc(O)c2)[C@H](C)[C@H](Nc2ccccc2C(=O)O)[C@H](C)C(=O)[C@H](C)[C@@H]1O	2356714602	CWHSFNZCFPVDOB-WOIKKRGBSA-N	485.533	3.349	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2cccc(C(F)(F)F)c2)c1	2621392	ACQLVCQDPCFJAC-UHFFFAOYSA-N	455.502	3.486	0	3	JGAF	
O=C(Nc1ccc(C(=O)N2CCC(N3CCOCC3)CC2)cc1)c1ccc(Br)o1	36386621	CUPHOWNUIFOMAS-UHFFFAOYSA-N	462.344	3.231	0	3	JGAF	
C[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1	786887	JBJPKHSDWWXENU-CLOONOSVSA-N	492.620	3.020	0	1	JGAF	
C=Cc1ccc(C(=O)O[C@@H]2C[C@](OCCCc3ccc(Cl)cc3)(C(=O)O)C[C@@H](O)[C@H]2O)cc1	3805042	JDDWZZVKRGSZHS-XAISMOLKSA-N	474.937	3.497	0	1	JGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCOCCO	4055173	CLFAAAXMUOYDHA-ICSRJNTNSA-N	497.773	3.328	0	1	JGAF	
COc1cc2c(cc1OC)-c1c(oc3c4c(cc(O)c3c1=O)OC(C)(C)[C@H](O)[C@@H]4OC)CO2	13436946	WEGGPFLVYOINNT-DHIUTWEWSA-N	456.447	3.295	0	1	JGAF	biogenic,in-vitro
COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4ccccc4)ccc32)cc1	13676479	LPQXQLRRATZAID-IBGZPJMESA-N	492.553	3.267	0	1	JGAF	
CSCC[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1cc(C)cc(C)c1	16042251	IPNGCALPOQHNNF-SVFBPWRDSA-N	468.623	3.354	0	1	JGAF	biogenic
O=C(O)CCCC(=O)N1CC[C@H]2[C@H]1C(=O)N(c1cccc(F)c1)C(=O)N2Cc1cccs1	25229325	SCDLPTCQPDPGPB-PXNSSMCTSA-N	459.499	3.080	0	1	JGAF	biogenic
COc1ccccc1CCN(C(=O)c1ccc(CN[C@H]2CCCC[C@@H]2O)cc1)[C@H]1CCNC1	28823666	OAYYCYGDISNPPY-SDHOMARFSA-N	451.611	3.135	0	1	JGAF	
Cc1ccc(CNC(=O)COc2ccc(OCCNC[C@H](O)COc3ccccc3)cc2)cc1	29473069	GTDJBVBKSOXOMT-QHCPKHFHSA-N	464.562	3.099	0	1	JGAF	
COc1ccc2c(=O)cc(C(=O)NCC[C@@H]3CCCN3Cc3ccc4c(c3)OCO4)oc2c1	40575291	LTRQPJOPPZBLHL-KRWDZBQOSA-N	450.491	3.315	0	1	JGAF	
NC[C@@H](C(=O)N1CCN(c2ncnc3[nH]cc(Cl)c23)CC1)c1ccc(Cl)c(Cl)c1	64527396	AWYWQTNURRPJKK-GFCCVEGCSA-N	453.761	3.309	0	1	JGAF	
O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1cc2c(cc1F)CNCC2	66113523	KQTIJKZEVKTZEO-NRFANRHFSA-N	473.957	3.362	0	1	JGAF	
CC(=O)NCCN(C)c1cccc(OCCCCCOc2cccc(N(C)CCNC(C)=O)c2)c1	72113474	BEXBBEIMOAMOKQ-UHFFFAOYSA-N	484.641	3.459	0	1	JGAF	
CCCCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc3ccccc3c2)n1	82084291	KLFRITYMHLLXFL-OAQYLSRUSA-N	468.579	3.336	0	1	JGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CC(C)C	82235938	SDLKZVGRJIHWLI-VWNXMTODSA-N	486.657	3.057	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@H](N2CCCC2=O)CC3)c1	88261056	QRQNFGXMKCGVEU-DNQXCXABSA-N	478.618	3.162	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCCCC5)C[C@@H]34)cc2)c1	95797415	IWDQWLXVEJALSO-ZWEKWIFMSA-N	489.616	3.133	0	1	JGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1)N1CCCCC1	95884987	CGUGVMTWEUWYIJ-CWTOASCOSA-N	479.621	3.261	0	1	JGAF	
C[C@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)c1ccccc1	95886018	GJTYTIMKVRFBBJ-LVTPPWGZSA-N	485.556	3.234	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccc1F	95901264	PQGDHXQAWUKBGY-SGETVPIJSA-N	468.525	3.265	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)c(O)c(C1=NS(=O)(=O)c3ccccc3N1)c(=O)n2CCC(C)C	101036055	XOBKPEXHDISODU-UHFFFAOYSA-N	468.535	3.273	0	1	JGAF	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OC	104559570	FHGAFAUQLGHOGY-GOUWZUTHSA-N	474.642	3.327	0	1	JGAF	
CC(=O)C/C=C/NC(=O)CN1C(=O)[C@@H](CNCC(C)C)N=C(c2ccccc2)c2ccccc21	169726178	HSPFVFSFKMKSCO-DDCFWYMVSA-N	460.578	3.094	0	1	JGAF	
NCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc(S(N)(=O)=O)cc3)n21	207234528	GXZGFGZOTUWEPA-HNNXBMFYSA-N	494.495	3.001	0	1	JGAF	
CCNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1	221034747	OIGITXUTCBWDJT-CRAIPNDOSA-N	462.978	3.177	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)cc1	299884031	SJVHYROVFYTNJN-RCZSKKKRSA-N	499.955	3.191	0	1	JGAF	
COc1ccc(CCCC(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NC[C@@H](C)O)cc1OC	299887612	ZDTGLNUYFCGKRU-UEVCKROQSA-N	490.641	3.090	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c2c1	586959151	IXJXFAODDWKWKW-SANMLTNESA-N	470.414	3.316	0	1	JGAF	
NC(=O)c1cccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c12	586976682	BJRHMRBYDYRUMM-NSHDSACASA-N	454.122	3.135	0	1	JGAF	
CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2c(O)nc(N)nc2[nH]1	587141870	FAZDIDVXKYCHCW-GWCFXTLKSA-N	464.885	3.563	0	1	JGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(Cl)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc13)O2	587408367	FUOWFUSSWQDHAI-LJQANCHMSA-N	475.954	3.439	0	1	JGAF	
O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587661022	KXSBXRFADYJNJN-UHFFFAOYSA-N	492.470	3.439	0	1	JGAF	
COc1cc([C@]2(C(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OC	587806543	JZEOXPAUILQJSQ-SBKAZYGRSA-N	454.292	3.476	0	1	JGAF	
CN(Cc1ccccc1)c1cnn(C[C@]2(C)NCCc3c(C(=O)O)cccc32)c(=O)c1Cl	963132624	RCEKBXQQEAAFDH-DEOSSOPVSA-N	452.942	3.292	0	1	JGAF	
C[C@@H](C(=O)NC1COC1)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1	1772615664	QWBDOZOIMMJDIX-RADWXHQJSA-N	473.520	3.392	0	1	JGAF	
Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NCCO)c12	1772657833	LASLVUXPROWRBB-CQSZACIVSA-N	475.546	3.056	0	1	JGAF	
NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2N)s1	1857557024	KXYZUHWTUZWYCN-SFHVURJKSA-N	480.594	3.322	0	1	JGAF	
CC(C)NC(=O)C[C@@H]1c2[nH]c(=Nc3cccc(O)c3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C	2356338786	CYYZADURPOVRJP-PWMVDUFBSA-N	473.639	3.344	0	1	JGAF	
C[C@H]1CN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4)nc3n2)C[C@H](C)O1	4048722	FPVWPAFYOLKRCA-ROUUACIJSA-N	465.554	3.181	0	1	JGAF	
CNc1nc(NC)nc(NCCCNCCCCCCCCCCCCNCCCN)n1	13864378	FQNQSHCUTKSTEP-UHFFFAOYSA-N	451.708	3.186	0	1	JGAF	
Cc1noc(C)c1COc1ccc(C(=O)N[C@@H]2CN(Cc3ccc(C(=O)O)cc3)CCC[C@H]2O)cc1	15672260	HMAQTAWMWUPASS-JWQCQUIFSA-N	493.560	3.324	0	1	JGAF	biogenic
O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	16031305	UCSRLLNHBVUJKM-FUPPJEDESA-N	462.594	3.037	0	1	JGAF	biogenic
COc1ccc(O)c(C(=O)c2ccc(CO[C@@H]3CCCNC[C@@H]3NC(=O)c3ccncc3)cc2)c1F	16052885	PDMPNESLWSOZQA-RBBKRZOGSA-N	493.535	3.233	0	1	JGAF	
COCCn1cc(C(=O)N2CCN(Cc3ccccc3)CC2)c2c3ccccc3n(C)c2c1=O	20138803	GASWUBZYOPEQGC-UHFFFAOYSA-N	458.562	3.098	0	1	JGAF	
COc1ccc(OC)c([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4cccnc4)CC(=O)N23)c1	26771725	SOJWHJVYEYLILC-KCWPFWIISA-N	482.540	3.465	0	1	JGAF	biogenic
O=c1[nH]c(NCCCNCc2cc(Br)cc(Br)c2)nc2c1CCC2	28360998	OIBIQDZGRJHJRN-UHFFFAOYSA-N	456.182	3.375	0	1	JGAF	
COc1cc([C@H](Cc2ccccc2)n2cc(C(N)=O)c(Cc3ccccc3)cc2=O)oc(=O)c1	36426547	ZLLURFBMQBIVMQ-QHCPKHFHSA-N	456.498	3.332	0	1	JGAF	biogenic
COCCS(=O)(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)CC1	40406717	PBZUWKJLMGWBDP-UHFFFAOYSA-N	499.641	3.071	0	1	JGAF	
Oc1ccc(CNc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)cc1	84704961	QCYJMDFHUYHQCV-UHFFFAOYSA-N	454.538	3.405	0	1	JGAF	
Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@H](NC(=O)Nc2cccc(Cl)c2)[C@H](CO)O1	95675481	LEANCKNBHBEQEG-BZSNNMDCSA-N	465.938	3.187	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)Cc1cccnc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95680675	UBVQFSNAGHQSRL-IECBHUPTSA-N	496.608	3.005	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN[C@@H](C)CO3)cc1	95688207	VAGKRVUOVMPLBC-DGGJZMOXSA-N	455.555	3.041	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95689260	SPZGDJFWGCVUSP-HOZJOUCCSA-N	485.556	3.431	0	1	JGAF	
CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H]1C	95794290	ZGVLQFKGWSMLFX-SPYBWZPUSA-N	487.519	3.320	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CCN(Cc2ccccc2)CC1	95796163	OODOYFJAGIOJPR-QFIPXVFZSA-N	469.607	3.019	0	1	JGAF	
C[C@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)c1ccccc1	95885632	ZKOFYXRBCVEMOR-PIAWWSJMSA-N	467.566	3.095	0	1	JGAF	
CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cc(C)cc(C)c4)cc3C(=O)N2C)O1	95888220	WJPHFEXBIUFZMQ-UNWVZKJWSA-N	480.565	3.464	0	1	JGAF	
O=C(C[C@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95907327	ODZIZKRXUNFMGF-TZRRMPRUSA-N	452.551	3.134	0	1	JGAF	
CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4cnc(-c5cnn(C)c5)cc4c32)CCO1	96907429	HLMCQIOABIQLTH-IRXDYDNUSA-N	459.510	3.469	0	1	JGAF	
COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](O)[C@@]34O[C@](OC)(CC[C@@]3(C)[C@@H]1C2)OC4(C)C	100772609	ZVFMDVFPBVFGPG-NGRJCHDESA-N	474.550	3.413	0	1	JGAF	endogenous,in-man
CC1(n2cc(C(=O)c3cncc(NC(=O)Cc4ccc(Cl)cn4)c3)c3cncnc32)COC1	169707861	UPONIVWFQVZBHR-UHFFFAOYSA-N	462.897	3.032	0	1	JGAF	
CN(C)C[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2ccc(N)nc2)CC1	219314789	OSKPKUBBIPVDEA-IBGZPJMESA-N	486.546	3.147	0	1	JGAF	
COc1cnc2ccc(=O)n(CCN3CCC(NC(=S)Nc4ccc(C(C)=O)cc4)CC3)c2c1	299829487	LEMKGIVCZDYPPN-UHFFFAOYSA-N	479.606	3.059	0	1	JGAF	
CC[C@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC	299879686	LBYFVQUGAFGHDS-QKYXUNIQSA-N	462.930	3.345	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1	299884108	SMZWDOXNUXEBRZ-DNVJHFABSA-N	492.657	3.336	0	1	JGAF	
C/C1=C\[C@@H]2[C@H](CC[C@@](C)(O)[C@H](O)[C@H]3[C@@H](OC(=O)c4ccccc4)[C@@H](C)C[C@]3(O)[C@H]1O)C2(C)C	473081146	ADFCGMNUUNFWQE-OWDDDQQHSA-N	458.595	3.084	0	1	JGAF	
CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OC)c(OC)c1	474608904	MXLLZUGZFRWOMO-UHFFFAOYSA-N	467.544	3.194	0	1	JGAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(Cl)cc(Cl)cc4[nH]3)cc2)CC1	586956643	QUJAHRGGXVTPCM-UHFFFAOYSA-N	453.351	3.390	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@](Cn1nnc(C(=O)OC)c1C(=O)OC)(c1cccs1)CC2=O	587493910	IXILFLWDDHKUHQ-HSZRJFAPSA-N	485.518	3.132	0	1	JGAF	
CCN1N=C(C(=O)O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc3c(cc21)OCO3	587587211	LQOGWOCVTNDQGJ-CPJSRVTESA-N	474.425	3.259	0	1	JGAF	
NC(=O)c1cc(Cl)c2c(Cl)c(I)n([C@H]3CCC[C@@H](N)C3)c2n1	1772601221	MHYXMWPAQOHZQD-RQJHMYQMSA-N	453.111	3.489	0	1	JGAF	
C[C@@H](CC[C@@H](O)C(CO)CO)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356307473	YKLYONKNUMNXON-BTJMAZMYSA-N	452.676	3.355	0	1	JGAF	
CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(C)=O)[C@@H](O)C[C@@H](C)[C@]23C[C@H]1C(C)(C)O3	2356578141	GNIXJNFHLYMGRE-NWVAHRSPSA-N	474.550	3.050	0	1	JGAF	
O[C@@H]1CC[C@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)O[C@H]1CNC1CCCCC1	2356606374	NFXSXIQRBZVBAT-IEUSDUHPSA-N	468.642	3.370	0	1	JGAF	
CC[C@@H](C)Sc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC	36386519	FHGGRNCMCXQCAM-XDWPCICLSA-N	460.596	3.269	0	3	JGAF	
COc1cc(CNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)cc(OC)c1OC	768509	SUTKPAGXBPIWBA-LEWJYISDSA-N	494.544	3.422	0	1	JGAF	
COc1cccc(CCNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)c1OC	788514	ZGCDKIFHKNIZAN-FCHUYYIVSA-N	478.545	3.456	0	1	JGAF	
CN1C(=O)[C@H](NC(=O)CCc2ccccc2Cl)N=C(c2ccc(C(N)=O)cc2)c2ccccc21	13486999	TXOOXAXWLGHJJE-RUZDIDTESA-N	474.948	3.328	0	1	JGAF	
O=C(NC[C@H](c1ccccc1)N1CCN(C[C@H](O)COc2ccccc2)CC1)c1ccc(F)cc1	26159219	IVZIIWNEAMMPEW-AHKZPQOWSA-N	477.580	3.354	0	1	JGAF	
COc1ccc([C@@H]2CC(=O)C[C@H](c3ccccc3OC)C23C(=O)OC(C)(C)OC3=O)cc1O	28893332	YVXQGHCULVRBOW-ZWKOTPCHSA-N	454.475	3.462	0	1	JGAF	
CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(OCC)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	36066328	WLJCCELFDYWQQC-ZKWJSJOJSA-N	481.593	3.033	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)[C@@H](NS(=O)(=O)c2ccccc2)[C@H](O)CC3)c1	40894349	WXPNHGUIBAOESZ-DHIUTWEWSA-N	452.532	3.274	0	1	JGAF	
C=C1C[C@@H]2[C@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@]2(C)[C@@]2(C(=O)OC)C(=O)[C@H](C)OC(=O)[C@]12C	43509743	WDTCRLAUTPEYFK-JXSBAGCRSA-N	472.534	3.039	0	1	JGAF	
C[C@@]12CN(C(=O)Nc3ccnn3-c3ccccc3)CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O	72108481	SWQLTIWVDZKVMH-SWYRRKHMSA-N	470.533	3.299	0	1	JGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CC(C)C	82235940	SDLKZVGRJIHWLI-UPVQGACJSA-N	486.657	3.057	0	1	JGAF	
CC(C)N(c1ccc([C@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1S(C)(=O)=O	84706559	UJYRFOYKBGFQSN-SFHVURJKSA-N	465.515	3.464	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1Cl)CC31CN(C(C)=O)C1	95662042	YMWHSNJCPAHPTC-QFIPXVFZSA-N	453.970	3.489	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1	95810250	FSJQCDSATLDVBC-JKSBSHDWSA-N	498.455	3.241	0	1	JGAF	
Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(Br)cc3[C@@H]21	95878595	QCIBTGVEEBEXKU-XFQXTVEOSA-N	451.386	3.320	0	1	JGAF	
CN1c2ccc(Br)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@H]1CO	95878831	AEUWGDSTZGKNSC-ATZDWAIDSA-N	455.349	3.151	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccc(Cl)cc3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21	95893212	SDVZNQMNQVCLRJ-XKGZKEIXSA-N	458.898	3.448	0	1	JGAF	
Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ncc4c3)nc21	117734075	GDRREQHJEAYYEO-UHFFFAOYSA-N	468.445	3.059	0	1	JGAF	
COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cccc(NS(C)(=O)=O)c2)n1	165584064	MFQUQRONWUFERA-HNNXBMFYSA-N	487.586	3.116	0	1	JGAF	
COc1ccc(OCCOc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3CCCO3)nc2=O)cc1	209723254	LCLLGBWAHFBDNU-QFIPXVFZSA-N	464.518	3.491	0	1	JGAF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3cccnc3)CC2)C1	261076685	BAZCORFCZVDJNX-OQIWPSSASA-N	460.500	3.357	0	1	JGAF	
Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cnnc(O)c5[nH]4)c3n2)cnn1C	587128895	FIXRPLZNWHFXSO-UHFFFAOYSA-N	451.441	3.375	0	1	JGAF	
O=C(N[C@@]1(C(=O)O)CCc2nc3nc(O)nc(O)c3cc2C1)OCC1c2ccccc2-c2ccccc21	587555094	NVCXFHBJIHDYSH-MHZLTWQESA-N	498.495	3.287	0	1	JGAF	
CCCn1c(N)c([C@]2(C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c(O)nc1=O	587711988	YZGPKOFJFIHKSN-CQLKUDPESA-N	479.272	3.183	0	1	JGAF	
CCOC(=O)[C@@H]1CC(=O)[C@H](C(=O)C2CC2)[C@@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12	587800789	ZGTVHMUQMHGJMM-ODDSKCCHSA-N	466.347	3.455	0	1	JGAF	
O=C(COc1ccc(Cl)cc1)N[C@H]1CC[C@H](NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)CC1	621432710	GLHJVKOPXOUEPX-IYARVYRRSA-N	499.416	3.390	0	1	JGAF	
Nc1cc(C2(c3ccc(O)c(N)c3)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)ccc1O	962635954	LCDZZDLLQNUBNS-SFHVURJKSA-N	475.423	3.052	0	1	JGAF	
CCOC(=O)[C@@H]1CCN(C(=O)OCc2ccccc2)CC[C@]12NCCc1c2c(C(C)C)nn1C	962916128	XAJOHLGOUGABHJ-FNZWTVRRSA-N	468.598	3.496	0	1	JGAF	
CCOP(=O)(OCC)[C@H]1C[C@H](Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)ON1C	1772630560	DZXWVEFEOJISCG-KNQAVFIVSA-N	487.493	3.439	0	1	JGAF	
C[C@@H](Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O)c1cnc(=N)[nH]c1	1857559793	FXTGYTSSKMMVHL-AVLNIGHMSA-N	451.302	3.163	0	1	JGAF	
COCc1cnc(N2CCN(Cc3ccc(F)cc3F)CC2)c(NC(=O)c2cccnc2OC)c1	1857607876	SISVQKZORNKNSC-UHFFFAOYSA-N	483.519	3.484	0	1	JGAF	
NC(=O)c1cccc2c(=NCc3c(F)cccc3C(F)(F)F)[nH]c(N3CCc4n[nH]cc4C3)nc12	1857643222	QQSMKYBHDCARGE-UHFFFAOYSA-N	485.445	3.206	0	1	JGAF	
COc1cc2ncnc(N3CCc4ccccc43)c2cc1NC(=O)/C=C/CN1CCN(C)CC1	1857747266	MSEWIRDDZZWWBG-VMPITWQZSA-N	458.566	3.075	0	1	JGAF	
CC(C)[C@H](O)C=C[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356380839	SKNLGWKCGJLAJY-UEFZOPBSSA-N	450.660	3.272	0	1	JGAF	
CC(=O)[C@@H]1CC[C@@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3cccnc3)[C@]12C	2356517471	LGUCVWJGAXRCTH-VOFGKFISSA-N	471.594	3.056	0	1	JGAF	
COc1cccc(Cn2[nH]nc3c(=O)nc([C@@H]4CCCN(C(=O)c5ccccc5Cl)C4)nc2-3)c1	104190808	GLGCNBKSOJDTEC-MRXNPFEDSA-N	478.940	3.196	0	3	JGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4cccnc4)cc3)cc2n(CCC)c1=O	13678928	BEUACGDHTSQFEJ-UHFFFAOYSA-N	461.522	3.391	0	1	JGAF	
COCCOCCOCC(=O)NCCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1	13832538	IZZUSNRPSSRZEB-UHFFFAOYSA-N	496.645	3.324	0	1	JGAF	
COc1cc2c(cc1OC)[C@@H](CCN1CCN(N3C(=O)Cc4ccccc43)CC1)OCCC2	27727014	BYYLNFPKZZVESG-HSZRJFAPSA-N	451.567	3.220	0	1	JGAF	
NS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1Oc1ccc(Cl)cc1	39378681	JELHLPHUNWPYCR-UHFFFAOYSA-N	458.901	3.232	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc(C)c4ccccc34)[C@H]21)C(C)(C)C	42852423	ZDFJYYRBUSKIOX-BVPJHWTISA-N	492.664	3.396	0	1	JGAF	
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCCN1C(=O)c2ccccc2C1=O	45323533	XIXCZXJBZOEWGM-UHFFFAOYSA-N	491.548	3.094	0	1	JGAF	
CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCc3ccccn3)cc2)nc1	45497158	RDIAAPLHKUNKKQ-UHFFFAOYSA-N	471.560	3.361	0	1	JGAF	
COc1ccc(-c2oc3c(OC)c(OC(C)=O)cc(OC(C)=O)c3c(=O)c2OC(C)=O)cc1	59771666	TWPMHNZGBZPKDY-UHFFFAOYSA-N	456.403	3.253	0	1	JGAF	biogenic
CN[C@H]1CCc2cc(OC)c(OP(=O)(O)O)c(OC)c2-c2ccc(SC)c(=O)cc21	64264711	MLEKZBCCROFSLK-AWEZNQCLSA-N	453.453	3.131	0	1	JGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3ccncc3)nc(NCc3ccco3)c2cc1OC	82118224	YBALGXMFXVCUDG-UHFFFAOYSA-N	476.537	3.456	0	1	JGAF	
COc1ccccc1CCNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccccc2)n1	82133465	AJBUUMAJEIFASS-UHFFFAOYSA-N	459.550	3.111	0	1	JGAF	
COc1ccc2cc([C@@H](C)C(=O)N3C[C@@H](OCc4ccccc4)C[C@@H]3C(=O)NCCO)ccc2c1	82192167	OPSQJKJRWWOVMH-JSRBVGTNSA-N	476.573	3.247	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2cccc(OC(F)(F)F)c2)N(C(=O)c2cnccn2)C1	82200525	PEGDFCATUSSPIR-PKOBYXMFSA-N	466.460	3.091	0	1	JGAF	
O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@@H]1CO)c1ccc(Cl)cc1	95675466	CDLJASURWSOPPJ-RCZSKKKRSA-N	494.976	3.015	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccncc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95688569	MWXNSOOKWBVWAA-PNCHPQGNSA-N	482.581	3.077	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccn2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O	95714195	FRNUUBVOTSLYJL-IMWIBFENSA-N	499.633	3.190	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CC2CCCC2)O1)NCc1ccc(Cl)cc1	95797039	CRLLQFKYKMFPBK-ACESQOTJSA-N	451.007	3.146	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccncc2)[C@@H](CO)N3C)c1	95878196	OLUMYEVVXNOVFT-DNRSQYFGSA-N	470.573	3.465	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(F)cc2)O1)NCc1ccccc1Cl	95886102	XAUNYBFVYROVKE-HIGZBPRKSA-N	476.976	3.295	0	1	JGAF	
C[C@@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)c1ccccc1	95887105	DQNXWMIBEYQZGI-ORMLTMTQSA-N	474.548	3.342	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NC1CCC1	95887373	KPSAIAGNOOFEEI-GJJHYRHESA-N	486.396	3.193	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]1CO2	95889403	ANALSCUBHFWUSP-GZGNHOFSSA-N	477.561	3.001	0	1	JGAF	
COc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)O)O[C@H]2CO3)c1	95889512	VQAXLCHOWXAFBB-QFUCXCTJSA-N	469.494	3.195	0	1	JGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NCc4ccccn4)cc(Nc4cccc(Cl)c4)nc23)N1	117828405	CHEJAVBQMRDDMQ-IUXPMGMMSA-N	460.885	3.314	0	1	JGAF	
COC(=O)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(OC)cc3)n2)CC1	142503771	OVZLKLRGVJDNSO-UHFFFAOYSA-N	475.509	3.122	0	1	JGAF	
C[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1cccc(C(F)(F)F)c1	145102929	IOEDDKHKJJGPAR-IIBSKXHVSA-N	472.431	3.071	0	1	JGAF	
NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@H](n4c(=O)[nH]c5cccc(Cl)c54)C1)[C@@H](C3)C2	147239637	NFFUSCKIHWUKOT-VHGGBYETSA-N	458.946	3.047	0	1	JGAF	
Cc1ccccc1-c1nc(CN2CCC(C(=O)N3CCN(C4CCN(C)CC4)CC3)CC2)c(C)o1	203707931	YSDXCKPUAUOTGD-UHFFFAOYSA-N	479.669	3.409	0	1	JGAF	
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4CC=C5[C@@H](O)CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	238730632	IWDRXJVNEOZILC-SHQGZYLMSA-N	472.622	3.481	0	1	JGAF	
C[C@@H]1CCCC[C@@H]1NC(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccc([N+](=O)[O-])cc1	299876392	FPPJZCQSFMWWDB-MDYRTPRTSA-N	466.542	3.062	0	1	JGAF	
CCn1cc([C@@]2(CC(=O)C(=O)OC)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cn1	587341038	IOMPPHGDAZZQEG-ZJSXRUAMSA-N	452.438	3.134	0	1	JGAF	
COc1cc2c3c(c1)O[C@@]1([C@@H](C2)C3=O)C2(CCC(OC)CC2)NC(=O)[C@@]1(O)c1cc(C)ccc1C	587438103	CIRFHFXGUCMNMD-MIYLILHDSA-N	477.557	3.144	0	1	JGAF	
CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1	587584363	XDMGBEJSBZWLOB-FBOFTVOISA-N	482.533	3.486	0	1	JGAF	
Cc1nn(CCC(=O)N2CCOCC2)c(C)c1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587753976	CHCADTRMEUPHFY-FATZIPQQSA-N	493.421	3.448	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)NCC23CN(C(=O)OC(C)(C)C)C3)N1	587776689	YEQMHHMVSWRRFP-GTJPDFRWSA-N	468.367	3.075	0	1	JGAF	
C[C@]1(C2=C3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962959810	QPFIUKVSCHVPEA-RDPSFJRHSA-N	499.489	3.303	0	1	JGAF	
CCOC(=O)[C@@]1(c2ccc(C3OCCO3)s2)NCC2(CCOCC2)c2ccc(OC)c(OC)c21	963195180	YUKAOTLXMSBWJM-VWLOTQADSA-N	489.590	3.269	0	1	JGAF	
COc1ccccc1-c1ccnc(N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3NC(=O)Nc2ccc(C(C)=O)cc2)n1	2356848950	PKBLVUKPUPVGFV-CJTFWIGWSA-N	489.532	3.123	0	1	JGAF	
CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NCC2CCCCC2)C(=O)N1Cc1ccc(F)cc1	61921709	WSQWRLBFOADLEV-JOCHJYFZSA-N	485.600	3.394	0	3	JGAF	
O=C(c1ccco1)N1CCC[C@@H](c2nc3n(Cc4ccc(Cl)cc4Cl)[nH]nc-3c(=O)n2)C1	104179387	FOLPJDOUQYSJIT-CYBMUJFWSA-N	473.320	3.434	0	3	JGAF	
COc1ccc(CCN2C(=O)c3ccccc3[C@H]2c2nnnn2-c2ccc3c(c2)OCCO3)cc1OC	199224335	KYMPJAASTQBEQU-VWLOTQADSA-N	499.527	3.239	0	3	JGAF	
CNC(=O)c1cc(C)c2nc(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1	28703675	VNHSWSVUHFYHIZ-GOSISDBHSA-N	451.914	3.385	0	1	JGAF	
COc1cc2nc(N3CCN(c4ccnc(Oc5ccccc5)n4)CC3)nc(N)c2cc1OC	29477067	MCHCYKBJGPVHJQ-UHFFFAOYSA-N	459.510	3.138	0	1	JGAF	
CCOc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N([C@H](C)CC)[C@H](C(=O)NC4CCCCC4)[C@]34C=C[C@H]2O4)cc1	36066323	CXJJGYOUJQKEMP-JZNMWNSLSA-N	495.620	3.422	0	1	JGAF	
COc1ccc(NC(=O)N2CCC(Nc3ncc(C(=O)c4ccccc4OC)c(N)n3)CC2)cc1	72175155	IVIJTKCNDMADRP-UHFFFAOYSA-N	476.537	3.415	0	1	JGAF	
CCCCCNC(=O)N1CCC(N2CCC[C@@H](C(=O)N3CCN(c4cccc(C)n4)CC3)C2)CC1	89454862	LDYUDYIFJCMNOS-HSZRJFAPSA-N	484.689	3.115	0	1	JGAF	
Cc1cc(S(=O)(=O)C2CC2)cc(=O)n1[C@@H](CC1CCCC1)C(=O)Nc1ncc(F)s1	95603500	DJZFCGOPZXVUQY-INIZCTEOSA-N	453.561	3.449	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95679671	JFPPLBDEZKVONP-QZMQVMSPSA-N	459.587	3.168	0	1	JGAF	
CCCNC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H]1C	95686895	AYLDANDZXGWMOU-PMAPCBKXSA-N	488.629	3.351	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(C)=O)[C@H](C)CO3)cc1	95687952	WHGLPGVSURLXNM-ATLLOTDBSA-N	497.592	3.300	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H](C)N(C)C[C@@H]1C	95688412	NQRVDZOPZOORAV-GLDPYIMESA-N	453.583	3.304	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95692512	MJQDMCPXEXXQJL-UAVUOLJFSA-N	485.556	3.431	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccc1	95899436	QASCAURSKJYGLB-VUHNXCBZSA-N	450.535	3.126	0	1	JGAF	
COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCn3cc(-c4ccccc4F)nn3)O[C@@H]2CO)cc1	95906796	RHKONGSZIWJHSQ-QTGUNEKASA-N	469.517	3.213	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)[C@@H]1C(=O)OCC(=O)N[C@H](C)c1ccccc1	102714280	DCGYPZVVLZQZKO-UDGWVDNDSA-N	458.511	3.141	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC2CCC3(CC2)NC(=O)N(CCOc2ccc(F)cc2)C3=O)cc1C	103187784	TXAOMNXZMFDYSQ-UHFFFAOYSA-N	489.569	3.033	0	1	JGAF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)N3CCC(O)CC3)c(F)c2)n1	142072200	YKFCLMUVRYKUQT-MGPUTAFESA-N	471.533	3.367	0	1	JGAF	
CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C(F)(F)F)n3)c2)c2cnc(N)nc21	169707812	RMCSLOSGKOIVEM-UHFFFAOYSA-N	472.431	3.074	0	1	JGAF	
CCOc1ccc(Nc2nc(=O)n(CC(C)(C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1	200504957	XUZSADSANSSCJR-UHFFFAOYSA-N	472.929	3.360	0	1	JGAF	
COc1ccccc1N1CCN(CCNC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1	205965149	GHNFSMCNEOEJIH-QQJVBVIDSA-N	494.680	3.141	0	1	JGAF	in-vitro
CCN(CC)CCn1cc(-c2ccc(F)c(C)c2)nc1C1CCN(c2ncnc(N)c2C(N)=O)CC1	219776599	QXMBNIYWZKBDJJ-UHFFFAOYSA-N	494.619	3.195	0	1	JGAF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CC[C@H]4CN[C@@H]4C3)cc2)n1	222614500	NUDJGYGPQSSOLT-GUGJDKNPSA-N	450.587	3.425	0	1	JGAF	
O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@@H]1CCS(=O)(=O)C1	261146245	NXQJYLDOIPIWNN-HMXCVIKNSA-N	476.639	3.095	0	1	JGAF	
CC[C@@H]1C[C@]2(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C[C@H](N[C@@H]3CCOC[C@H]3OC)C[C@H]2O1	261155808	PWUWHWVTTQBHPZ-VXQXKNFASA-N	497.558	3.095	0	1	JGAF	
CN(CCCN=c1c2ccccc2nc2n1CCC2)CCC/N=c1\c2ccccc2nc2n1CCC2	261181529	WFFNREUHEBAURM-XQQSBWCKSA-N	481.648	3.492	0	1	JGAF	
C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(-n4cnnn4)cc3[nH]2)C[C@@H](C)O1	586969580	MZJVSHOTRUEXJB-GASCZTMLSA-N	473.566	3.388	0	1	JGAF	
CCN1C(=O)[C@H](c2cc(O)n[nH]2)[C@]2(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2ccccc21	962975945	NLAPCAKUTODOBI-VVWXKSFDSA-N	488.878	3.040	0	1	JGAF	
CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(C)(C)[C@]12N[C@@H](C(=O)O)Cc1c2cnc2ccccc12	963228909	OTHOYASTARKIBJ-LPOPLRKUSA-N	497.592	3.485	0	1	JGAF	
CC[C@@]1(c2cc(F)c(O)c(F)c2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963685711	HWBKPRQKJXAFAI-WCYRKSIYSA-N	496.510	3.356	0	1	JGAF	
Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3cc(F)c(F)cc3Cc3nn[nH]n3)ccc2n1	1772603134	JHBLTHSWFGYYAX-UHFFFAOYSA-N	484.470	3.417	0	1	JGAF	
C[C@H](CC[C@@H](O)[C@@H](C)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356454254	FAYYTQMQTAKHRM-MXGGWASYSA-N	466.659	3.446	0	1	JGAF	
C[C@@H]1CC=C[C@@H]2C=C(CO)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23OC(=O)C=C[C@H](O)CCC1	2356775505	NRBGZVXIBNDMCT-ZRHAZKOPSA-N	479.617	3.494	0	1	JGAF	
CCOC(=O)c1cccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)c1	6578209	USCLNBSOLGJJGK-LJQANCHMSA-N	453.520	3.203	0	3	JGAF	
O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NCc1ccc(Cl)cc1	15935589	RLMOJCHQYGLUNA-UHFFFAOYSA-N	481.087	3.117	0	3	JGAF	
O=C(Nc1ccn(CCCN2CCN(Cc3ccc(F)cc3)CC2)c(=O)n1)OCc1ccccc1	61922400	QSFGSXDTFPTNBL-UHFFFAOYSA-N	479.556	3.339	0	3	JGAF	
COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(Cc3ccccc3)C1=C[C@H](C(C)(C)C)O[C@@H]2C	199747471	HCSFEYOEJPZJIU-HWXBPFMRSA-N	498.620	3.161	0	3	JGAF	
COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN2CCCC2)c(OC)c1	4080575	AIXFGTZJKWJHRL-RSXGOPAZSA-N	480.609	3.464	0	1	JGAF	
CCOC(=O)C[C@H]1COc2ccc(NC(=O)c3ccc(C(=N)N4CCOCC4)cc3)cc2C1	4423512	LKMZVCXVGWBLDI-KRWDZBQOSA-N	451.523	3.101	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)[C@@H]1C[C@H]31	22933086	ZEABYCXQNJNAHU-HPVGXKMSSA-N	467.613	3.447	0	1	JGAF	
C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)OCCN4CCCCC4)cn1c23	28467530	SZNAVXMTQBFNLG-KRWDZBQOSA-N	471.573	3.252	0	1	JGAF	
COc1cc([C@@H]2Oc3c(O)cc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)cc3[C@H]2CO)ccc1O	38735115	AQRHXQBZDLTXPO-VNOPPTIDSA-N	466.442	3.434	0	1	JGAF	endogenous,in-man
CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2cc3ccccc3s2)C(=O)O)CC1	40895201	KTIMJJDBQYPXFT-QGZVFWFLSA-N	454.570	3.280	0	1	JGAF	
CCOC(=O)N1CCC(NC(=O)[C@H]2CCCN2c2nc(-c3ccc(NC(C)=O)cc3)cs2)CC1	82194816	GWSKRDVSOFGINM-OAQYLSRUSA-N	485.610	3.474	0	1	JGAF	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1ccc(F)cc1F)C3	82196251	XYMDQVDWOCFRHJ-UHFFFAOYSA-N	484.425	3.343	0	1	JGAF	
O=C(CCc1cccnc1)Nc1c2n(c(=O)n(Cc3ccccc3)c1=O)C[C@H](Cc1ccccc1)N2	82205341	BDGBGDYWJROLGM-QHCPKHFHSA-N	481.556	3.061	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C	95679419	QPDWGISQAKGQPR-HHJKRLRDSA-N	480.609	3.436	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C	95679510	WIOJQMCBOOJWTC-CEYNDMKZSA-N	487.641	3.268	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)CC1CCCC1	95701873	YTHOKDCUFQOJKO-CLCXKQKWSA-N	454.409	3.186	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCCC1	95902006	CCIDSNZUNACLPU-PYTYSOFPSA-N	465.550	3.167	0	1	JGAF	
CCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1	95903137	KFOACEMMMUKWEO-HDVXSNRVSA-N	457.502	3.380	0	1	JGAF	
Cc1c2c(nn1CC(=O)Nc1ccccc1Br)-c1ccccc1S(=O)(=O)N2C	103196597	NHYKJEKOTRZTAJ-UHFFFAOYSA-N	461.341	3.398	0	1	JGAF	
COc1ccc([C@H]2CN(c3nc(-c4ccncc4F)c(Br)c(=O)n3C)CCO2)cc1	113089980	HYLHTSJMYPZWCD-QGZVFWFLSA-N	475.318	3.330	0	1	JGAF	
CCNC(=O)NC1CCC(CCN2CCN(c3nc(NC)nc(Cl)c3Cl)CC2)CC1	114958629	WTAMPQCWYMBLRF-UHFFFAOYSA-N	458.438	3.215	0	1	JGAF	
COc1ccc(COc2nc(N3CCC4(CC4)C3)ncc2C(=O)NCc2ncccn2)cc1Cl	144852151	WWGBQFNTESBLDK-UHFFFAOYSA-N	480.956	3.428	0	1	JGAF	
CN(C)C(=O)Cn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2ccccc2Cl)CC3)n1	169702341	NTILGQRFUMZMTR-UHFFFAOYSA-N	476.972	3.248	0	1	JGAF	
CCC[C@@H]1O[C@]12[C@H](O)C[C@H]([C@@H](CCC)C(=O)c1cc(CC(C)C)c(O)c(C=O)c1O)O[C@H]2O	238732832	WKPAVBSEDKWLQT-AMQWJBINSA-N	464.555	3.114	0	1	JGAF	
CC(=O)[C@H]1CC[C@@]2(O)[C@]3(O)CC[C@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C[C@@H](OC(=O)c3cccnc3)[C@]12C	255225965	LGUCVWJGAXRCTH-RJPRCFKLSA-N	471.594	3.056	0	1	JGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C	299883296	RBMFGDMINHGQMS-NPPFBWRTSA-N	493.048	3.156	0	1	JGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc4c(cc3[nH]2)OCCO4)cc1	586933759	VPHJMFZZICQBLX-UHFFFAOYSA-N	492.513	3.078	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(-c3cncc(I)c3)[nH]c2c1	587185030	OZXQUTZLZNYULJ-UHFFFAOYSA-N	456.309	3.260	0	1	JGAF	
CCOC(=O)[C@H]([C@@H]1CCS(=O)(=O)C1)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587378120	UTBAYDCZDIYXNK-CEFQEXJZSA-N	476.522	3.263	0	1	JGAF	
O=C(O)c1nc[nH]c1[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962923834	GLDFBWAVOOLAPU-HFZDXXHNSA-N	471.469	3.497	0	1	JGAF	
O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCCO5)CC3)cc2N1	1772625112	VAGLBALSMGUHAJ-UHFFFAOYSA-N	453.539	3.029	0	1	JGAF	
C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3ccc(OC(F)F)nc3)cs2)CO1	1772639944	FHBJDCALKCDUTG-DNTLEWNLSA-N	455.512	3.283	0	1	JGAF	
O=C(c1cn(CCCNCc2ccc(Oc3ccc(Cl)cc3)cc2)nn1)N1CCOCC1	1857542675	LVWZJWLIXWWJLZ-UHFFFAOYSA-N	455.946	3.376	0	1	JGAF	
C[C@@H]1CN(c2ccnc3ccc(F)cc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1	1857600159	VUARWGMARBGZSS-HIFRSBDPSA-N	462.451	3.489	0	1	JGAF	
CN(C)CCc1ccc(C2CCN(CCc3cnn(-c4nccc5c(O)ncnc45)c3)CC2)cc1	1857617091	YSKANQRCYYKDSC-UHFFFAOYSA-N	471.609	3.442	0	1	JGAF	
O[C@@H]1CC[C@@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)O[C@H]1CNCc1ccccc1	2356489326	SSQUQLMJWZOGST-ITHJLQSDSA-N	476.621	3.238	0	1	JGAF	
COCCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCN(c3ccccn3)CC2)C[C@@H]1C(C)C	2356755068	DZKCJLXJRMFYEZ-RJGXRXQPSA-N	456.631	3.128	0	1	JGAF	
Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCCCN3CCCC[C@@H]3C)cc1CC2	9441736	QAYJVAKNRUACCA-SFHVURJKSA-N	467.614	3.167	0	3	JGAF	
Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccnc2ccccc12)N1CCN(CC(=O)NC(C)C)CC1	95600149	MXIGRJQGGSFXOO-HHHXNRCGSA-N	498.635	3.059	0	3	JGAF	
C[C@@H](n1cnc2cc(OCC(F)(F)F)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	841094	FDGDDUZHYRQYDL-LRTDBIEQSA-N	495.408	3.356	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1	13859894	WCZJQEWLLYRYTJ-FQEVSTJZSA-N	458.580	3.110	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1C(=O)OCC(=O)N1c2ccccc2C[C@H]1C	17529862	RNBFWIAQXHEEHD-CYPIEHHNSA-N	470.522	3.241	0	1	JGAF	
NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)CCC(=O)Nc2ccc(Cl)cn2)cc1	28353523	GFRCISJBHCSQHQ-UHFFFAOYSA-N	458.927	3.407	0	1	JGAF	
CCOC(=O)C(C)(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12	29048463	RZOWMIBYDGMCIP-UHFFFAOYSA-N	466.490	3.132	0	1	JGAF	
COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cn2)cc(C(=O)Nc2cnc(C)cn2)c1	34883933	PKQCXOVYEPLBNO-KRWDZBQOSA-N	477.521	3.484	0	1	JGAF	
COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCCN2C(=O)C2CCCCC2)CC1	36248222	OAXYCEUSIUEZRW-DEOSSOPVSA-N	470.658	3.285	0	1	JGAF	in-vitro
COc1cc(Nc2ncc3ccn(-c4cccc(CC(=O)NCCCN)c4)c3n2)cc(OC)c1OC	36348660	SNDGCGXMAHNLOI-UHFFFAOYSA-N	490.564	3.197	0	1	JGAF	
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2cncn2)c1	39290216	ALJLAOVBUJZEDK-CQSZACIVSA-N	469.464	3.325	0	1	JGAF	in-vitro
COc1cccc(CCNc2nc(NCCCN3CCOCC3)c3cc(OC)c(OC)cc3n2)c1	82124925	BJUFKBXQZVNZJN-UHFFFAOYSA-N	481.597	3.444	0	1	JGAF	
Cc1cc(S(C)(=O)=O)ccc1N1CCc2c(OC3CCN(C(=O)OC(C)C)CC3)ncnc21	95571755	QTPXWAYFIFJGGF-UHFFFAOYSA-N	474.583	3.271	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCOCC2)Oc2ncc(C3=CCCCC3)cc2C1=O	95699753	ZGQISZBVCMDRCA-IMWIBFENSA-N	485.625	3.144	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95709958	QKEPHUDXETVGHR-CQYUBGBPSA-N	490.597	3.400	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)CC1CCOCC1	95731129	WLSSZJWPMNLWIC-WZOHSFFVSA-N	492.682	3.381	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@@H]1CO2	95892952	YBRLGVDHYMUGPQ-LGCHTUQSSA-N	494.592	3.476	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccc(Cl)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21	95893209	SDVZNQMNQVCLRJ-QRFRQXIXSA-N	458.898	3.448	0	1	JGAF	
O=C(CC1CC1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2	95900420	HDZKHFXEQLFVHO-GUAPPOABSA-N	476.573	3.395	0	1	JGAF	
C[C@@H](NC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)c1ccccc1	95901675	ISBRQPNQXSURAN-CBYRCLPRSA-N	494.588	3.314	0	1	JGAF	
COC1CCN(C(=O)C[C@H]2CC[C@H](c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)CC1	101693232	RGCDPRBKAGDUSI-KDURUIRLSA-N	493.608	3.399	0	1	JGAF	
O=C(NCC1CC1)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1	117716726	RBJVGJZOLCNRBD-RUZDIDTESA-N	493.567	3.371	0	1	JGAF	
CNc1nc(Nc2ccc(C(=O)N3CCN(C4CCC4)CC3)cc2OC)ncc1Br	169705048	TYACWYIINHNRLE-UHFFFAOYSA-N	475.391	3.343	0	1	JGAF	
CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(NS(C)(=O)=O)cc1	199838297	KROIULZPROLLPU-HXUWFJFHSA-N	470.551	3.349	0	1	JGAF	
COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(OC)c1O[C@H](CO)[C@H](O)c1ccc(O)cc1	238769681	WXOXDRLPHGCVED-DNVKUUNQSA-N	498.484	3.000	0	1	JGAF	
C[C@@H](O)[C@H]1CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](OC(=O)c3ccccc3)[C@@H](O)[C@]12C	255202172	CIVBJVPIJFOCIM-AEUXBQBSSA-N	470.606	3.228	0	1	JGAF	
CC1(C)[C@H]2CC[C@]1(C)C[C@H]2NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCN)C(=O)O	473112291	DIMNQIOXFWXAEU-ZKCPLKSISA-N	464.651	3.148	0	1	JGAF	
CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587450807	UXXBXPKAGHIBCZ-NLFFAJNJSA-N	485.558	3.076	0	1	JGAF	
CN(C)C1CCN(CCn2nc(-c3cccc(NC(=O)OC(C)(C)C)c3)c3c(N)ncnc32)CC1	653887053	IIWXCSMEKDZRBO-UHFFFAOYSA-N	480.617	3.449	0	1	JGAF	
CCOC(=O)CCCC[C@@]1(CC)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963731810	PNUDRPZEGVQFGA-IBGGVINMSA-N	496.604	3.447	0	1	JGAF	
COCCOC[C@@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12	963731934	RGDNOGYCSSUIGH-SANMLTNESA-N	466.534	3.331	0	1	JGAF	
CC(C)(O)CN1CCC(c2nc(COc3c(F)cc(/C=C4\CC(=O)NC4=O)cc3F)cs2)CC1	1857761859	DOROAIWQLLKBDX-FRKPEAEDSA-N	491.560	3.381	0	1	JGAF	
O=C(Nc1cccc2ccccc12)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1nnnc1Oc1ccccc1	2356832142	HZFTXDLQZHCWOY-YSFYHYPLSA-N	458.478	3.148	0	1	JGAF	
COc1cc2c(cc1OC)[C@H](C(=O)Nc1ccc3c(c1)OCCO3)[C@H](c1cccnc1)N(C)C2=O	4056964	KHRYCVGPQFKQAY-ZEQRLZLVSA-N	475.501	3.419	0	3	JGAF	
O=C(CNC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)OCc1ccccc1	15937112	TYLIBWNBGDPQKP-UHFFFAOYSA-N	468.513	3.402	0	3	JGAF	
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc1C	201439862	MHWQHXXUAMIJEN-HXUWFJFHSA-N	482.606	3.141	0	3	JGAF	
COc1cc([C@@H]2c3ccccc3C(=O)N3C[C@H](C(=O)c4ccccc4)N(C(C)=O)C[C@H]23)cc2c1OCO2	3964176	IDANOMWCBLGPHR-JQYIIUTOSA-N	498.535	3.494	0	1	JGAF	biogenic
COC(=O)CC[C@@]1(C)[C@@H]2Cc3c(c(C)c4c(c3OC)C(=O)OC4)O[C@@]2(C)C[C@H](O)[C@@H]1C(C)(C)O	13374475	LQLBJBHPDHBGLH-YLMODPNJSA-N	476.566	3.095	0	1	JGAF	in-man
Cc1oc2ncnc(N3CCOCC3)c2c1C(=O)NCC1CCN(Cc2cccc(F)c2)CC1	15727787	IEAWZHDNGDFUKW-UHFFFAOYSA-N	467.545	3.149	0	1	JGAF	
COc1cc(N)c(I)cc1C(=O)NC1CCN(Cc2ccccc2)CC1	27331102	QUOCGIZMMILLIM-UHFFFAOYSA-N	465.335	3.276	0	1	JGAF	
COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=C(Cc3ccccc3)C(=O)O[C@@H]1C)C2=O	27523194	OMWAQNFPRMCHIQ-OAHLLOKOSA-N	471.531	3.379	0	1	JGAF	
Cc1nc2ccccc2n(CC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2)c1=O	45366835	AEDGYXKKAFYKPL-QFIPXVFZSA-N	476.483	3.349	0	1	JGAF	
CCOC(=O)CN1CCN(c2nc(NC3CCCCC3)c3cc(OC)c(OC)cc3n2)CC1	82119560	FNXVAVCXGLKDJY-UHFFFAOYSA-N	457.575	3.077	0	1	JGAF	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1cccc(F)c1)C3	82196202	BEMICRSUAULLBT-UHFFFAOYSA-N	466.435	3.204	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](C)[C@@H](O)c3ccccc3)N(C(=O)c3ccco3)C2)c1	82213784	GOVCIRZOPABOBU-ZDKQOFBKSA-N	478.545	3.326	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95708566	NHDNOGXITBUFHL-HYFFOGBASA-N	478.586	3.130	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N2C)O1	95888344	SHGFIOKHKRZEHN-KIFXHHALSA-N	479.577	3.165	0	1	JGAF	
COc1cc(Nc2nc(C)nc(Nc3ccccc3NS(C)(=O)=O)n2)cc(OC)c1OC	96273899	VRMYWXLOOSCWRW-UHFFFAOYSA-N	460.516	3.065	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3S(=O)(=O)c1cccc(C)c1	100406117	OTDOBGJYCZOIBG-VIZSFHNOSA-N	456.564	3.064	0	1	JGAF	
O=C(NCCCn1ccnc1)c1cnc(N(Cc2ccc(F)cc2)C(=O)CN2CC=CCC2)s1	169341665	GTUHHIAWNJUOAD-UHFFFAOYSA-N	482.585	3.094	0	1	JGAF	
COc1ccc(OCCOc2ccc3c(c2)CCn2c-3cc(OC[C@H]3CCCO3)nc2=O)cc1	209723288	LCLLGBWAHFBDNU-JOCHJYFZSA-N	464.518	3.491	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCO[C@@H](C)C4)ncc3Cl)C2)cc1	261191027	ZCXGBWHZZJHXRE-TWOQFEAHSA-N	459.978	3.210	0	1	JGAF	
Cc1c(I)cnn1[C@H](C)c1nc2ccc(CN3CCOCC3)cc2[nH]1	587181793	DAEFZQVGEHHFLC-CYBMUJFWSA-N	451.312	3.114	0	1	JGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c2c1	587250973	VJOLWKYFGQRTFS-UHFFFAOYSA-N	452.492	3.244	0	1	JGAF	
CCOC(=O)C1CCN(C(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1	587580777	DNVLWCVQXMSYHO-OFVILXPXSA-N	453.491	3.304	0	1	JGAF	
CN(C)C(=O)c1ccc2c(c1)[C@](C)([C@H]1[C@@H](OC(=O)c3ccccc3)C[C@H]3CC[C@H]1N3C)NCC2	962930514	LSSCRPTXJWDXRV-UHPMKFJGSA-N	461.606	3.458	0	1	JGAF	
CS(=O)(=O)C[C@@]1(c2ccc(Cl)c(Cl)c2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963229822	QCSDTZXIJDWBSG-FPOVZHCZSA-N	465.358	3.429	0	1	JGAF	
CC[C@H]1c2cc3nc(N4CC[C@H](N)C4)cc(n3n2)NCCCCOc2ccc(C)cc2C(=O)N1C	1911573858	OYUHABVDNKYCRX-RXVVDRJESA-N	477.613	3.383	0	1	JGAF	
CN1CCC(N2CCC[C@@H](O)[C@@H](NC(=O)c3ccc(OCc4ccc(F)cc4)cc3)C2)CC1	2356811876	BQTMFFLLTOMSBV-LOSJGSFVSA-N	455.574	3.054	0	1	JGAF	
CCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)(C)C)C(=O)O1	2356864683	VYFBCKJPZMCFAW-WERVVEIQSA-N	467.651	3.085	0	1	JGAF	
COc1ccc([C@H]2[C@@H](C(=O)NCc3cccnc3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1	8671988	YPIGRKWSIVWLDO-ZEQRLZLVSA-N	461.518	3.334	0	3	JGAF	
CCN(C(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)c1cccc(C)c1	9430666	XKFQXWCQIVYXKE-UHFFFAOYSA-N	485.606	3.338	0	3	JGAF	
CCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCC=C2N(Cc2ccc3c(c2)OCO3)C1=O	95564829	RXUBFCZPDOOEEK-CJAUYULYSA-N	456.539	3.297	0	3	JGAF	
COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1	95888603	ONBUVANDGSISIE-QFUCXCTJSA-N	456.470	3.022	0	3	JGAF	
C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1	28111138	LGXZCDPKRXUNTK-UUOWRZLLSA-N	479.527	3.056	0	1	JGAF	
O=C(O)[C@H]1C2CCC(CC2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	28817891	LBKPKCBPTLJIIR-GXQFYISESA-N	475.394	3.152	0	1	JGAF	
COC(=O)[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@]12C	34355331	ORSDHGDFBQBBOK-SZGVGPCCSA-N	450.572	3.407	0	1	JGAF	
CC(C)[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)NCCCN1CCN(C)CC1	82082440	WSRCMWKRISXVKY-DEOSSOPVSA-N	477.609	3.003	0	1	JGAF	
CCNc1nc(N2CCC(CNC(=O)c3ccncc3)CC2)nc2cc(OC)c(OC)cc12	82119392	QZEVVHUGLTZYJI-UHFFFAOYSA-N	450.543	3.120	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)c2cccnc2SC)C1	82199511	RHIUMPGTXPGDSZ-FPOVZHCZSA-N	457.596	3.399	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN[C@@H](C)CO3)cc1	95688203	VAGKRVUOVMPLBC-SAHWJRBASA-N	455.555	3.041	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2ccccc2C(=O)O)C[C@H]1C	95689013	WQHRELCCFAZVAH-QJMRKGMQSA-N	497.592	3.349	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@H]1CN(C)C(=O)C1CCCCC1	95701999	VVPBFVZIGKKTGA-JXQFQVJHSA-N	480.609	3.402	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCc3ccccc3)O[C@@H]1CO2	95888282	QIJXMYWWFUKJJH-BGWNEDDSSA-N	479.577	3.165	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@H]1CO2	95889043	YRVQYQNJCKOUJE-ZEYPLWLESA-N	485.968	3.386	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccc(F)c1	95901693	OPNBGVGHIKRRPP-IQKBUIRBSA-N	468.525	3.265	0	1	JGAF	
O=C(N[C@@H]1[C@H]2C[C@@H]3C[C@@H]1C[C@](C(=O)O)(C2)C3)C1(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1	100066633	DVRJUYYCTLYDFA-BKVBXFJPSA-N	492.542	3.151	0	1	JGAF	
N=C(NC[C@H](O)CO)c1c(O)nsc1Nc1ccc(Nc2ccc(Br)cc2)cc1	101101189	LULDADUEANKQLZ-HNNXBMFYSA-N	478.372	3.367	0	1	JGAF	
COC(=O)c1ccc(CCN2C[C@H]3[C@H](NC(=O)[C@@](O)(c4ccccc4)C4CCCC4)[C@H]3C2)cc1	101122878	YGHIXHGNVUQBRE-MEWSVHOLSA-N	462.590	3.140	0	1	JGAF	
COc1cc(OC)nc([C@@H](O)c2cccc(Oc3ccccc3)c2NS(=O)(=O)C(F)F)n1	103182408	JJCOCNLIIIJMKQ-SFHVURJKSA-N	467.450	3.332	0	1	JGAF	
CNC(=S)N[C@H]1CCc2c(Cl)c(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21	103300613	SUJFPHLJGUUZAV-AWEZNQCLSA-N	464.971	3.483	0	1	JGAF	
CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCCN2CCN(C)CC2)c1	104233737	HIRYEDADPRTEOD-AHKZPQOWSA-N	494.636	3.330	0	1	JGAF	
CN(C)c1nc(Cl)nc(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)n1	115986607	MNWLRVMLIKUAOK-UKRRQHHQSA-N	467.965	3.374	0	1	JGAF	
COc1cc(OC)cc(N(CCN2CCCNCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204149392	MIAPCUPTSBUFIH-UHFFFAOYSA-N	487.608	3.481	0	1	JGAF	
O=C(NCCN1C[C@H]2C[C@H](n3c(=O)[nH]c4ccccc43)C[C@H]2C1)c1ccc(Br)cc1	299820382	BDLFMICJAUCMKZ-DZFIZOCASA-N	469.383	3.405	0	1	JGAF	
O=C(c1nc([C@H]2CCCCN2C(=O)COc2ccccc2)no1)N1CC[C@@H](c2ccncc2)C1	299859458	XQYPPZSKJDCKSR-TZIWHRDSSA-N	461.522	3.227	0	1	JGAF	
NC(=O)c1[nH]c(=Nc2cccc3cccnc23)sc1NC(=O)c1ccc(Cn2ccnc2)cc1	473179111	WUMVHCACJJYRGU-UHFFFAOYSA-N	469.530	3.453	0	1	JGAF	
CC(C)CCn1cnc2ccc(NC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@H]43)cc2c1=O	504335034	QEAWQIDYASLLCI-SVFBPWRDSA-N	457.600	3.107	0	1	JGAF	biogenic
CN(C)S(=O)(=O)CCc1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1	586931850	MISOGIXCYIUUGG-UHFFFAOYSA-N	458.437	3.407	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3c(C)nc(C)cc3[nH]2)cc1	586953429	UNBBBWMSJHQSPW-SFHVURJKSA-N	459.572	3.427	0	1	JGAF	
CCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587438964	SDVWGLZHTGMWNZ-RRQZXNHTSA-N	451.475	3.013	0	1	JGAF	
CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587581551	HXZASFHJJBJNJD-CUNXSJBXSA-N	487.464	3.342	0	1	JGAF	
COCCN1C(=O)[C@@]2(N[C@@H](C)Cc3c(OC)ccc(OC)c32)c2cc(Br)ccc21	963637582	SVDPZXPKHBBQOJ-WHEQGISXSA-N	461.356	3.237	0	1	JGAF	
COC(=O)/C=C/c1c(OC)cc(C)c(C(=O)OC)c1Oc1c(O)c(C)c(O)c2c1[C@@H](OC)OC2=O	1772583606	WGIXFHBMTKEIHD-UROCCOEBSA-N	488.445	3.304	0	1	JGAF	
Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CNS(C)(=O)=O)c12	1772646539	CXNSHYHWHGBILO-AWEZNQCLSA-N	495.602	3.497	0	1	JGAF	
O=S(=O)(NC[C@@]1(O)CCOc2ccc(Br)cc21)c1ccc(Br)s1	1857555559	SQKTVOJSCXAQQS-AWEZNQCLSA-N	483.203	3.222	0	1	JGAF	
CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H]([C@@H]2O)[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@]13C	2356571727	ABMRCUKAZOLQBK-RUMJCECLSA-N	474.550	3.050	0	1	JGAF	
COc1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)cc1	61926819	JZGUWVIJMKOQEC-JOCHJYFZSA-N	476.982	3.266	0	3	JGAF	
COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1	95603347	ONBUVANDGSISIE-DSKINZAPSA-N	456.470	3.022	0	3	JGAF	
CC(C)CN1C(=O)[C@@]2(CC(=O)N(C)[C@H]2c2ccccc2)c2cc(-n3cc(CN(C)C)nn3)ccc21	203470412	NZEBWNHJOXVPNB-BDYUSTAISA-N	472.593	3.173	0	3	JGAF	
CNC(=S)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21	768171	ZPWGSNGBGWMPQO-QFIPXVFZSA-N	498.624	3.178	0	1	JGAF	
CC(C)(C)OC(=O)[C@@H]1C(=O)NC(=O)C[C@@H]1[C@@H](COCc1ccccc1)OCc1ccccc1	5539251	HAOIFJCZNKBZFR-XPNTWCBSSA-N	453.535	3.409	0	1	JGAF	
CCCCN(C)C(=O)CNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2ccccc12	9776102	TVVPQDJKNCKGQA-UHFFFAOYSA-N	456.930	3.036	0	1	JGAF	
CC(C)(C(=O)N1CCC(CC(=O)O)CC1)[C@H](NC(=O)c1ccc(C(=N)N)cc1)c1ccccc1	13779849	UPZSBIRXZBWTNA-JOCHJYFZSA-N	464.566	3.181	0	1	JGAF	
C[C@H](C(=O)NC1CCN(Cc2ccccc2)CC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O	15955237	OYWCMRLTNOLTBE-XBBWARJSSA-N	499.615	3.373	0	1	JGAF	biogenic
CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1C(=O)OCC(=O)N1c2ccccc2C[C@@H]1C	17529859	RNBFWIAQXHEEHD-OUCOBWTJSA-N	470.522	3.241	0	1	JGAF	
COc1cc(C2=NCCN2)ccc1OCCCCCOc1ccc(C2=NCCN2)cc1OC	27439320	AQVOFTTZZWHYGR-UHFFFAOYSA-N	452.555	3.032	0	1	JGAF	
O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCN1CC=C(c2c[nH]c3ccccc23)CC1	28529484	MVDIHPTYPOOXGQ-GPXNEJASSA-N	467.639	3.099	0	1	JGAF	
COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(C)cc5)[C@@H](C2)N(C)CC[C@]314	36221555	DXMFOUDANJICCW-BSUKXFEISA-N	458.558	3.194	0	1	JGAF	
CS(=O)(=O)c1ccc(Oc2cc(O[C@@H]3CCNC3)cc(C(=O)Nc3nccs3)c2)cc1	43073219	PBLRINCEJJKCFP-MRXNPFEDSA-N	459.549	3.332	0	1	JGAF	
O=c1oc2cc(O)ccc2c(O)c1-c1c(O)ccc(O)c1-c1c(O)c2ccc(O)cc2oc1=O	66258932	JZMZXKOQJVNHHU-UHFFFAOYSA-N	462.366	3.467	0	1	JGAF	
O=C(Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCCC1)CC3)NCc1ccccc1	82196468	HAEHNJOUWWJMQT-UHFFFAOYSA-N	499.571	3.376	0	1	JGAF	
O=C(NCCc1ccc(F)cc1)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	82197905	RAXWJZYZSWSACT-ZCYQVOJMSA-N	476.552	3.207	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2ccccc2C(=O)O)C[C@@H]1C	95687117	YZVWCNZQOHIVOE-RPPIVITFSA-N	497.592	3.349	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCc3cccc(F)c3)CC[C@@H]21	95889328	AIJCDTFJRLMPMH-JCTONOIOSA-N	495.551	3.261	0	1	JGAF	
CC1=C(C)C(=O)O[C@@H]([C@]2(C)O[C@H](O)[C@]34CC[C@H]5[C@H](CC=C6C=CCC(=O)[C@]65C)[C@](O)(CC[C@H]32)O4)C1	95889824	KCDDRMMSSUETPV-NBVMKNFRSA-N	484.589	3.491	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1F	95901260	PQGDHXQAWUKBGY-RNKTYZBHSA-N	468.525	3.265	0	1	JGAF	
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)nc23)c1F	113519139	MFWJJPPJVMBTNQ-UHFFFAOYSA-N	459.272	3.381	0	1	JGAF	
CNC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)cc2)c1	114399111	CNFJGGPOIJUVKL-JOCHJYFZSA-N	470.533	3.362	0	1	JGAF	
COC[C@@H](C)N[C@H]1CC[C@H](Nc2cc(-c3ccc(F)c(NCC(CO)CO)n3)c(Cl)cn2)CC1	115457964	IOKCSWCTTWDXNS-NXHRZFHOSA-N	496.027	3.296	0	1	JGAF	
COc1ncc(Cc2nc(C)nn2-c2cc(CCc3ccc4ccccc4n3)nc(C)n2)nc1OC	142960773	MQVCDZNUHLLKMV-UHFFFAOYSA-N	482.548	3.406	0	1	JGAF	
O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCC1CCNCC1)C21CC1	168309512	ASMQLNRUXGADMB-IYWMVGAKSA-N	458.400	3.332	0	1	JGAF	
CCC[C@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21	169293701	WJGZXCDXWQBGNK-CQAGSAPUSA-N	466.534	3.256	0	1	JGAF	
O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(OC[C@H]3CCCCO3)ccc1-2	220194073	GSXUEMWYKVVFRW-WOJBJXKFSA-N	477.517	3.028	0	1	JGAF	
Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2ccc(C(F)(F)F)cn2)C3)n1	226062860	OIZULIUMQOQFAC-XIRDDKMYSA-N	458.444	3.457	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc4c(cc3[nH]2)OCCCO4)C(C)C)cc1	586938709	QUBFZHZHLMEMRK-JOCHJYFZSA-N	472.567	3.036	0	1	JGAF	
CC1=C(c2ccc3nc(CCNS(=O)(=O)c4c(Cl)cccc4Cl)[nH]c3c2)NNC(=O)C1	586942573	NXPHMGQORVOISZ-UHFFFAOYSA-N	480.377	3.146	0	1	JGAF	
CN(Cc1nc2c(Br)cnc(Br)c2[nH]1)S(=O)(=O)c1ccc(F)cc1	587171008	VZADFSGJUZNTPW-UHFFFAOYSA-N	478.141	3.443	0	1	JGAF	
CC1(C)O[C@@H]2CO[C@]3(COC(C)(C)O3)[C@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)[C@@H]2O1	587609569	NRCGGTXIUYLTLM-WTEZUCJISA-N	470.474	3.122	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)c3ccn(Cn4cccn4)n3)c(=O)c3ccccc23)c(O)c1	587666470	BSDUERJNOWNVII-UHFFFAOYSA-N	483.532	3.203	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCCCN2C(=O)[C@@H]3[C@H](N=CN3C)N(C)C2=O)N1	587769561	NZFBIXMGPYIBIX-SQOVXBCMSA-N	494.409	3.070	0	1	JGAF	
O=C(O)Cn1cc(-c2cccc(NC(=O)[C@@H]3CCCN(C(=O)OCc4ccccc4)C3)c2)nn1	653819570	BKUZECOHNGWTDM-LJQANCHMSA-N	463.494	3.017	0	1	JGAF	
Cn1cccc1CN1CCc2sccc2[C@]1(C)C1=C2C(=O)N(c3ccccc3)C(=O)[C@H]2ON1	962399439	PTGFXCUPMJHGIV-SQJMNOBHSA-N	460.559	3.091	0	1	JGAF	
COc1ccc2c(c1OC)[C@@H](c1ccc(N3CCOCC3)nc1)N(C(=O)c1ccccc1N)CC2	963160121	WYVWORBKFQYSKD-RUZDIDTESA-N	474.561	3.306	0	1	JGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@](c3ccc(C4OCCO4)s3)(C3CCCCCC3)N2C(=O)[C@@H]2CCCN12	963220123	LMAYXKQXWKQVRA-LZJCXSABSA-N	496.633	3.489	0	1	JGAF	
COc1ccc(S(=O)(=O)Nc2ccccc2[C@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1	963472059	OVPYMVIMYKIFQJ-OFVILXPXSA-N	482.558	3.372	0	1	JGAF	
NC(=O)c1cnc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cn1	1857537953	ZZVXLMFPYZWOAI-UHFFFAOYSA-N	454.368	3.207	0	1	JGAF	
CCOC(=O)CC[C@]1(C)[C@H](C(C)(C)O)[C@H](O)C[C@@]2(C)Oc3c(C)c4c(c(OC)c3C[C@@H]12)C(=O)OC4	2356789932	DWQVPHNYCYVOIZ-WNWVKMCLSA-N	490.593	3.485	0	1	JGAF	
O=C(NCc1cccnc1)c1cc([C@@H]2CCCCN2S(=O)(=O)c2cccc3cccnc23)on1	61908432	YFCOHWYZAHTTCG-FQEVSTJZSA-N	477.546	3.464	0	3	JGAF	
CCN(CC)CCCNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(OC)cc1	203475591	MLIOIAZWGIOOMI-UHFFFAOYSA-N	454.600	3.278	0	3	JGAF	
Nc1nccc2[nH]c(CN3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3=O)cc12	13493280	PJTCXZKNDPPAQB-UHFFFAOYSA-N	475.983	3.046	0	1	JGAF	
Cc1ccc(CNC(=O)c2[nH]c3ccc(CCN4C(=O)NC(C)(C)C4=O)cc3c2CCN(C)C)cc1	13557194	ODROJCSNWYQNJI-UHFFFAOYSA-N	489.620	3.383	0	1	JGAF	
NCCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCC(F)(F)CC4)ccn3)s2)c1	34841379	KHXSCCNIHWKJPW-UHFFFAOYSA-N	459.526	3.268	0	1	JGAF	
COc1ccc(Cn2c(O)nc3cc(C(=O)N4CCN(C5CCCCC5)CC4)ccc3c2=O)cc1	34859975	WZMGWEWLXGCKCA-UHFFFAOYSA-N	476.577	3.250	0	1	JGAF	
CN[C@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5c(Cl)c[nH]c5c4)C3=O)ccc21	35880102	VHNINODSIJPIJD-PMACEKPBSA-N	458.971	3.112	0	1	JGAF	
CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)([C@@H]2CCCCN2C)CC1	40872575	WMAGNGMQCPAEGF-FQEVSTJZSA-N	456.052	3.376	0	1	JGAF	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(NC(=O)OCCF)ccc12)C(=O)O	40957804	YTHUQFQHXZIQRV-SFHVURJKSA-N	452.460	3.492	0	1	JGAF	
C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)C(C)(C)C)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43553442	ZRNHCLSTMAYUKQ-ZZFRZPPWSA-N	475.655	3.025	0	1	JGAF	biogenic
CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21	82173517	HTYDGBJWZNKXKK-CMKODMSKSA-N	461.628	3.183	0	1	JGAF	
CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)[C@H](c2ccccc2)CN3)cc1	82209045	ITFYKLXDSBFMAM-QHCPKHFHSA-N	482.544	3.039	0	1	JGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C	82237153	MJORBKKEXZLHCD-DPLHUUCSSA-N	486.657	3.120	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]21	95666548	OGKAQNPJNGQEKV-JCTONOIOSA-N	495.551	3.375	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C	95687418	MSFDHOMVTQPFLT-WHSLLNHNSA-N	460.600	3.108	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)O3)cc1	95856262	RFICUQLTBWEIAN-SAHWJRBASA-N	470.570	3.121	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CCN(C(=O)c2ccccn2)CC1	95864860	JZMSKNOCFDFLBO-JOCHJYFZSA-N	491.592	3.213	0	1	JGAF	
CN(C)c1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)S(=O)(=O)CCC3)cc1	103259169	XYRUHLPIRAQSQP-UHFFFAOYSA-N	452.536	3.300	0	1	JGAF	
C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3cc(Cl)ccn3)n[nH]c2C1(C)C	114183819	CEZHIJAVEJPPQS-ZFWWWQNUSA-N	457.966	3.050	0	1	JGAF	
COc1c(CNc2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C	116448845	WATVRHVGYOGMIX-UHFFFAOYSA-N	474.583	3.423	0	1	JGAF	
C[C@@H](Nc1cccc(F)c1)c1cc(C(=O)NCCN(C)C)cc2c(=O)cc(N3CCOCC3)oc12	116739214	XUGMSUMJKZTWAC-QGZVFWFLSA-N	482.556	3.233	0	1	JGAF	
N[C@@H]1CCc2ccc(OCCNS(=O)(=O)[C@@H]3CCNC3)cc2[C@@H]1Cc1ccc(Cl)c(Cl)c1	142920902	FVELZXAKKQBPDW-QMHWCDLVSA-N	498.476	3.253	0	1	JGAF	
C[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@]2(O)CO)OC1(C)C	169302236	ASJCOHWHZGNZRW-FELJEYOCSA-N	478.670	3.240	0	1	JGAF	
COCCOc1ccc(-c2ccc(COc3ncccc3C(=O)N3CC[C@@H](O)C3)nc2)c(C)c1	169349160	HAFQWXZFNJGTCS-OAQYLSRUSA-N	463.534	3.263	0	1	JGAF	
COc1ccccc1N1CCN([C@H](C)CCN2C(=O)N[C@H]3c4ccccc4S[C@H]3C2=O)CC1	195170033	NZIVADKFVXKLKM-MQNAVGNWSA-N	466.607	3.363	0	1	JGAF	
C[C@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F	208116601	GXHDLDFYYIZXGM-LBPRGKRZSA-N	486.429	3.480	0	1	JGAF	
CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(F)c1C	220865181	KXPPUTDDXZVVDM-AWEZNQCLSA-N	479.907	3.271	0	1	JGAF	
COC(=O)[C@H]1[C@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CC(OC)OC	253637095	CNNOGXRSIJEFTP-HPFXQQBRSA-N	459.324	3.020	0	1	JGAF	
C[C@]1(C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)CC1=CO[C@@H]2C=CC=C[C@@H]12	299820397	BFYOEADBZFTYBE-DCLXLUIPSA-N	456.926	3.159	0	1	JGAF	
CNC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1cccc(C(F)(F)F)c1)[C@@H]23	474602477	BNXSTPFXDWMYIW-DQMRONCHSA-N	487.588	3.485	0	1	JGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc(O)cc3[nH]2)cc1	586933785	WRQVXZXPJCQLIM-UHFFFAOYSA-N	450.476	3.013	0	1	JGAF	
CN1CCN(c2ccc3nc(-c4sccc4S(=O)(=O)NCc4ccco4)[nH]c3c2)CC1	586945977	OXHUTLCBULYNBE-UHFFFAOYSA-N	457.581	3.115	0	1	JGAF	
Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc(S(N)(=O)=O)ccc4[nH]3)cc2)c1C	586948566	KICYABOIBKKNRQ-UHFFFAOYSA-N	456.549	3.295	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2c1	587113897	NQUYMQMYCYIQOI-UHFFFAOYSA-N	479.488	3.314	0	1	JGAF	
O=C(O)C1=NN(c2ccc(F)cc2)C(=O)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587568510	DRFJMVXZXXJPIX-YADARESESA-N	462.389	3.109	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587608409	KVLHSHWMGUIJGS-BKMJKUGQSA-N	476.437	3.153	0	1	JGAF	
CSN1C(=O)[C@@H](NC(=O)Cc2ccccc2)[C@@H]1N(OCc1ccccc1)C(=O)c1ccccc1	653743797	WPUTXXWZPJHXQD-BJKOFHAPSA-N	475.570	3.434	0	1	JGAF	
CN(C)C1CCN(CCn2nc(-c3ccc(NC(=O)OC(C)(C)C)c(O)c3)c3c(N)ncnc32)CC1	653905216	QTEUCEPEPAQVOQ-UHFFFAOYSA-N	496.616	3.154	0	1	JGAF	
O=C(O)C1=CN([C@@H]2C[C@@H]2F)c2c(cc(F)c(F)c2Cl)[C@@]12N[C@H](C(=O)O)Cc1cccc(F)c12	962917409	GQTKKHWKPWJOKW-QOMWWQMGSA-N	482.817	3.499	0	1	JGAF	
CN(C)C/C=C/C(=O)N1CCc2[nH]c3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn3c2C1	1772571611	NPJDUGKANBQJFB-RMKNXTFCSA-N	484.560	3.223	0	1	JGAF	
N=C(N)Nc1ccc(C(=O)Oc2ccc3nc(C(=O)N[C@H](C(=O)O)c4ccccc4)ccc3c2)cc1	1772643675	URBHOBROHUTPDR-QFIPXVFZSA-N	483.484	3.315	0	1	JGAF	
C[C@H](CO)CCC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356570584	OVRQFVWSTBRXSY-BSRCKNAQSA-N	452.676	3.498	0	1	JGAF	
C[C@@]12[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)[C@@H](O)C[C@@]4(O)[C@@H]3CC[C@]13C[C@H]1C[C@H]2O[C@@](C)(O1)O3	2356674605	OBJNGSFPVMJDQZ-IYCYAYKPSA-N	458.551	3.072	0	1	JGAF	
C[C@H](CO)C1=C2[C@@H]3C[C@H](O)C(COC(=O)c4ccccc4)=C[C@H](O)[C@@]3(C)CC[C@]2(CO)CC1	2356721142	VNIWCINJZQJXFB-PWTVINRQSA-N	456.579	3.009	0	1	JGAF	
CCOC(=O)C1=CC(=CCn2ccnc2)c2c(cc3c(c2OC)C[C@H]([C@](C)(O)CCCCO)O3)O1	2356773521	BHCYNXPINZKHLY-ATIYNZHBSA-N	484.549	3.032	0	1	JGAF	
CC1(C)C(=O)[C@@H]2C[C@@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@H]1CC(=O)O	19795904	UKTUQKGXNWDYAI-QLIORRKESA-N	470.518	3.246	0	3	JGAF	in-vitro
CC(=O)N1CCCN(C(=O)C2CCN(c3ncnc4c3sc3cccc(F)c34)CC2)CC1	201469753	WVDKXAOCVACTMK-UHFFFAOYSA-N	455.559	3.281	0	3	JGAF	
COc1ccc(C(=O)N[C@H](C(=O)NCC2CCN(C(C)C)CC2)c2ccccc2OC)cc1	26375511	QQJKMFRZDXBAEJ-DEOSSOPVSA-N	453.583	3.412	0	1	JGAF	
CC1(C)C(=O)NC(=O)N1C[C@H](COc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O	26387514	ZIOWEXJTMJYIOK-MRXNPFEDSA-N	481.427	3.178	0	1	JGAF	
C[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	27714016	FZHRZAHVVNSORE-WIYYLYMNSA-N	485.389	3.349	0	1	JGAF	
COc1cc2cncc(Cc3nc4c([nH]3)c(=O)n(CC(C)C)c(=O)n4CC(C)C)c2cc1OC	28881951	FLEQPFYPSGJDAK-UHFFFAOYSA-N	465.554	3.355	0	1	JGAF	
CCOC(=O)[C@H](C(C)=O)[C@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)c2ccccc2oc1=O	43120886	UUQQOGFXEWRWOA-UXHICEINSA-N	470.474	3.425	0	1	JGAF	
C[C@@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CCO	44431406	AKZQHZDCJDFVJI-KJKQHVCKSA-N	450.660	3.129	0	1	JGAF	
O=C(N[C@@H](CCc1ccc(O)cc1)C(=O)NC[C@@H]1CC(Br)=NO1)OCc1ccccc1	70460265	FALZNZOTTOLLFQ-OALUTQOASA-N	490.354	3.233	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H](CO)CC(C)C)c1	82208081	SJRNAPHKEJELPU-SFLYRZDNSA-N	490.641	3.407	0	1	JGAF	
Cc1cccc(CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)c1	95598436	WUHHPEQZPAPPGN-UHFFFAOYSA-N	450.587	3.494	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C	95679719	SXVAQUNRXWTBNN-GSHUGGBRSA-N	486.638	3.498	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@H]1CN(C)C(=O)c1ccc(F)cc1	95702444	KXUIKPLCDBFJBJ-RHGYRFJNSA-N	492.551	3.275	0	1	JGAF	
Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)CC1CC1)[C@@H](C)CN([C@H](C)CO)C2=O	95854675	UMOZNKGHKZWMME-WJONJSRFSA-N	499.612	3.497	0	1	JGAF	
COC[C@@H](c1ccc(-c2ncccn2)cc1)N1CC2(CCN(C(=O)Cc3ccc(OC)cn3)CC2)C1	96283997	RPUPHHMLWAERGS-VWLOTQADSA-N	487.604	3.402	0	1	JGAF	
COc1cc(C=O)ccc1OCc1cn(-c2ccc(S(=O)(=O)NCCc3ccccc3)cc2)nn1	96933878	XGFLUNMXMLDPFI-UHFFFAOYSA-N	492.557	3.188	0	1	JGAF	
O=C(N[C@@H]1[C@H]2C[C@H]3C[C@@H]1C[C@](C(=O)O)(C3)C2)C1(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1	100066639	DVRJUYYCTLYDFA-ZDPPRKGXSA-N	492.542	3.151	0	1	JGAF	
CCOC(=O)C(C(=O)OCC)N1C(C)=C(C(=O)OC)C(/C=C/c2ccccc2)C(C(=O)OC)=C1C	103258837	ZILIWSAHRMFHLL-CCEZHUSRSA-N	485.533	3.020	0	1	JGAF	
CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=N[C@@H]1c1ccccc1Br	141341692	SXTDAAVJTRESPK-GOSISDBHSA-N	491.411	3.146	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)c2cccnc2Oc2ccccc2)C1	299873990	ARPKTKRXWHBZLW-KIFXHHALSA-N	494.592	3.011	0	1	JGAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(F)c(F)c(Br)cc4[nH]3)cc2)CC1	586956469	BGOOZFJJHHRAOY-UHFFFAOYSA-N	499.337	3.123	0	1	JGAF	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1	587202736	GDZHTRJFDDJIRN-NSHDSACASA-N	451.243	3.303	0	1	JGAF	
CN1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(S(C)(=O)=O)c2)CC1	587605233	BNKMIBYVFDDGQF-OZXSUGGESA-N	494.569	3.250	0	1	JGAF	
CN=c1ncc([C@@H](C)Oc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)c[nH]1	1857608252	ZPJSDXSUOSIOOL-JRJICXHWSA-N	465.329	3.214	0	1	JGAF	
CC(=O)O[C@H]1[C@@H]2[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@]3(C)[C@@H](O)CC[C@@H](C)[C@]13OC2(C)C	2356582219	XPNFKKAWUVTMHW-RUMJCECLSA-N	474.550	3.050	0	1	JGAF	
COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4CC(C)(C)C[C@]4(O)C=C(CO)[C@]23O)c(C)c1Cl	2356587491	MTMJUSLUGGIJKC-QSJAHPCTSA-N	466.958	3.129	0	1	JGAF	
COc1ccc(OC)c(N2C(=O)[C@@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@@H]3C2=O)c1	2484074	FRVFDVIJPXIPON-FPAXGFGJSA-N	455.466	3.339	0	1	JGAF	
CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c1	4077320	SVDCAVNDVBOGPF-CQOQZXRMSA-N	464.566	3.028	0	1	JGAF	
COc1ccc(OC[C@@H](O)CNC2CCN(C[C@@H](O)COc3ccc(Cl)c(Cl)c3)CC2)cc1	12338948	GLLVCRZCJVHXEL-RBUKOAKNSA-N	499.435	3.236	0	1	JGAF	
COc1cc2c(cc1OC)CN(C(=O)[C@@H]1CCCN(CCCOc3ccc4c(c3)OCO4)C1)CC2	26818487	MMVPKDPPMUAQKB-HXUWFJFHSA-N	482.577	3.498	0	1	JGAF	
C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccnc5F)C[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO	27625307	FVNYHVCYUWRLOS-UTCSPHPDSA-N	495.595	3.098	0	1	JGAF	
O=C(O)Cc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)c1	28817874	SXGGEYSNBKEQIV-KRWDZBQOSA-N	457.335	3.412	0	1	JGAF	
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C	39145436	XTRMRNMVFXWTCC-MLNNCEHLSA-N	487.751	3.495	0	1	JGAF	in-vitro
O=C(NCCN1CCCN(C[C@@H]2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1	40421976	RNPCOHCWKNMBRI-HSZRJFAPSA-N	488.588	3.451	0	1	JGAF	
COc1ccc(NC(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1	40878974	NACGODPXQGEECG-UHFFFAOYSA-N	492.515	3.192	0	1	JGAF	
C[C@@H](c1ccccc1)N(CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)NC(=O)N1C)C(=O)C(C)(C)C	45254719	OXLJPUYTPSHXLV-SOKVYYICSA-N	476.577	3.280	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)NCc3ccc(C(=O)N4CCCNCC4)cc3)cs2)c1	82081828	VXYNEOGAQOHNKD-UHFFFAOYSA-N	480.590	3.193	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1	82198640	SMZWDOXNUXEBRZ-YTFSRNRJSA-N	492.657	3.336	0	1	JGAF	
CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H]1CCN(Cc2nc3cc(F)ccc3s2)C[C@@H]1F	84634689	BKCLNIGTOQSNPO-AZUAARDMSA-N	493.601	3.452	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1cccnc1)CC31CCN(C(=O)NC(C)C)CC1	95796113	FOHMWULPXQWTLH-QFIPXVFZSA-N	491.592	3.213	0	1	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2)O1)NCc1ccccc1Cl	95885041	YSPVRFADPQHAEU-SGKWCMOWSA-N	458.986	3.156	0	1	JGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NC3CCCCC3)O[C@@H]1CO2	95889287	NZOMELCMUPTTDB-XKCSPQBFSA-N	486.613	3.436	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3cccc(OC)c3)O[C@H]1CO2	95891884	AXZNPEDMUPCRIF-NWSQWKLXSA-N	481.549	3.453	0	1	JGAF	
Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(CCN5CCOCC5)c4)cc2OCC3)n(C(C)C)n1	96270817	IUNJEPPTIHCMCO-UHFFFAOYSA-N	488.596	3.286	0	1	JGAF	
CCOc1nc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1	96270981	IOWKVIUANBLICR-LLVKDONJSA-N	463.453	3.430	0	1	JGAF	
O=C(c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)c1)N1CCN2CCC[C@@H]2C1	113740187	RYXLBQVNMNCNOZ-GOSISDBHSA-N	453.486	3.426	0	1	JGAF	
C[C@@H](CO)C[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	118925022	IUDLTALIVYVWDS-VIXFHNSZSA-N	452.676	3.353	0	1	JGAF	
CN[C@H]1CCc2ccc(CCNS(=O)(=O)c3cn(C)cn3)cc2[C@@H]1Cc1cccc(Cl)c1	143239103	BWMPTIVUSBYGFQ-GOTSBHOMSA-N	473.042	3.455	0	1	JGAF	
COC[C@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1ccc2cccnc21	143776579	XMZCMHSJWVCFAQ-GOSISDBHSA-N	487.589	3.400	0	1	JGAF	
CN(C)C(=O)c1cc2nc(NC3CC3)c(N3CCN(C(=O)c4cc(F)ccc4Cl)CC3)nc2cn1	144420726	SFSONIRWMNCLJL-UHFFFAOYSA-N	497.962	3.056	0	1	JGAF	
CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CC[C@H](N(C)C)C2)cc1	169311433	NCROGRSEZXPSAB-FQEVSTJZSA-N	492.624	3.355	0	1	JGAF	
CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1cccnc1OCC(N)=O	169695382	VIRXPEVSCYJREQ-SFTDATJTSA-N	477.542	3.173	0	1	JGAF	
Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)NCCCN5CCOCC5)cc4c3)n2)c1	205651230	KKTWMTCHZIRUPJ-UHFFFAOYSA-N	494.987	3.208	0	1	JGAF	
Cn1ncc2cc(-c3ccc(C4=N[C@@]5(CCOC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)ccc21	223452435	MUYLYGDFLYUIJG-SONOPUAISA-N	497.599	3.247	0	1	JGAF	
NS(=O)(=O)c1c[nH]c(-c2nc3cc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)ccc3[nH]2)c1	586930745	XEKRSQJSMLNJSC-UHFFFAOYSA-N	485.469	3.025	0	1	JGAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(C(F)(F)F)cccc4[nH]3)cc2)CC1	586956253	BYLFBCROMSJEQT-UHFFFAOYSA-N	452.458	3.102	0	1	JGAF	
CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(C(=O)OC)nc4[nH]3)ccc2s1	587034110	OZFHLOATLOUOGM-UHFFFAOYSA-N	468.491	3.291	0	1	JGAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(N(CCOC(C)=O)CCOC(C)=O)cc1)[C@@H](C2)C3=O	587426822	BHXNJIRQUONTCU-OFVILXPXSA-N	453.491	3.117	0	1	JGAF	
COc1cc2c3c(c1)O[C@](c1ccc(C(=O)O)cc1)(c1cc(C(=O)O)ccc1C(=O)O)[C@@H](C2)C3=O	587452464	VACGRLYHRYZDTF-AFMDSPMNSA-N	474.421	3.481	0	1	JGAF	
COc1ccc(C(=O)N[C@H]2CCC[C@@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)cc1	2356368205	MLRMJMISMWFLMY-NQIIRXRSSA-N	473.520	3.037	0	1	JGAF	
CC(=O)O[C@@H]1C[C@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@@]2(CO)[C@@H]1[C@](C)(C1CCCCC1)CC[C@H]2O	2356371024	WDCIDBGEIFXLRL-KSZKXVESSA-N	478.626	3.289	0	1	JGAF	
CN(C)c1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@H]4CNS(=O)(=O)c3cccs3)n(C)n2)cc1	2356843998	NRLWVMJXUQXFFF-JBACZVJFSA-N	485.679	3.371	0	1	JGAF	
CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(F)cc4)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O	36386485	SCGZTUASISKRRW-IFOBJOEFSA-N	466.509	3.185	0	3	JGAF	
Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1ccc(Cl)cc1	61908119	BXIVIJQEFVKYBM-SFHVURJKSA-N	475.876	3.172	0	3	JGAF	
COc1cccc(NC(=O)Nc2ccc(C[C@@H](CO)NC[C@H](O)COc3ccccc3)cc2)c1	3972824	AMPFAWSAQNNVDP-GOTSBHOMSA-N	465.550	3.272	0	1	JGAF	
COc1cc(-n2cc[nH]c2=O)ccc1OCCCCCOc1ccc(-n2cc[nH]c2=O)cc1OC	27436963	LWJJOXDFLQAFOT-UHFFFAOYSA-N	480.521	3.290	0	1	JGAF	
O=C(NCCCC[C@@H](CO)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)OCc1ccccc1	28014794	HDJJAVORQHSDPR-BJKOFHAPSA-N	497.592	3.361	0	1	JGAF	
CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NC[C@@H](O)c2ccc(O)cc2)n1	28458896	SBMQKZLXQPJRPX-HSZRJFAPSA-N	450.491	3.300	0	1	JGAF	
Cn1cnc(CN2C[C@H](NS(=O)(=O)c3ccccn3)Cc3cc(-c4ccccc4)ccc32)c1	28816045	VYONCLFZDIJACR-JOCHJYFZSA-N	459.575	3.392	0	1	JGAF	
O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc21)Nc1ccc(Cl)cc1	34864849	XZJXYAHENULCBG-UHFFFAOYSA-N	463.877	3.232	0	1	JGAF	
CC(=O)O[C@@]1(C)[C@@H](COC(=O)c2ccccc2)O[C@H](n2cnc3c(NCC4CC4)ncnc32)[C@]1(C)F	58581772	KGQMOVQOWQPSSC-DNQHQPOYSA-N	497.527	3.453	0	1	JGAF	
Cc1ccccc1Cn1cc(CN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)nn1	64251956	BARKVWSZTDUPTF-VWLOTQADSA-N	479.535	3.057	0	1	JGAF	
C[C@@H]1OCc2ncnc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)c(F)c4)CC(C)(C)N)CC3)c21	66261947	ZBWCOXQCLNTPRG-RDJZCZTQSA-N	475.996	3.495	0	1	JGAF	
CC[C@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1	82166207	CJURHMGVIFFTOO-OPXMRZJTSA-N	498.668	3.201	0	1	JGAF	
Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2c(C(=O)O)cccc21	95560853	XYQLTVRXRQYNTD-OAHLLOKOSA-N	465.941	3.216	0	1	JGAF	
CO[C@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(Br)cc3C2)C1	95594352	INWSAEXCXGHDBP-BVCOQYAMSA-N	478.431	3.071	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(Cc2ccccc2)C[C@H]1C	95688142	WJBWAEMDDWABOV-IECBHUPTSA-N	489.638	3.064	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@H]1CN(C)Cc1ccccc1	95701599	MJPBHSNFDSRAID-DFIYOIEZSA-N	460.578	3.496	0	1	JGAF	
COc1ccccc1CCNC(=O)[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)O	95872287	XIFWEMWWLRTZIO-AKFKNWHVSA-N	464.562	3.371	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccccc3Cl)O[C@@H]1CO2	95889040	YRVQYQNJCKOUJE-RZFNWQHOSA-N	485.968	3.386	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@H]21	95889077	ZHLZLPNOKHOQLT-BKULYWANSA-N	495.551	3.375	0	1	JGAF	
O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCC1CCCCC1	101008837	RNRITVNLGKWQPF-UHFFFAOYSA-N	452.536	3.392	0	1	JGAF	
CCc1nn(Cc2ccn(CC)n2)c2cccc(NC(=O)c3cnc4cc(-n5cncn5)ccn34)c12	117882050	JRCPYNSPYPUPII-UHFFFAOYSA-N	480.536	3.344	0	1	JGAF	
COc1ccc2cccc(CCNC(=O)C3CN(S(=O)(=O)c4ccc(Cl)cc4)C3)c2c1	169351159	FVXMHDMIPWGRIR-UHFFFAOYSA-N	458.967	3.481	0	1	JGAF	
C[C@@H](CN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)NC(=O)c1cnc2ccccc2c1	198378347	VALMDDHRZJXVOR-MBSDFSHPSA-N	460.553	3.488	0	1	JGAF	
O=C(OC1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1)c1ccccc1Cl	201997544	PJDFAHAZDQBIKT-QHCPKHFHSA-N	476.911	3.419	0	1	JGAF	
C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3-c3nn[nH]n3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(N)CC1(F)F	204933532	LORPBLJTASNMSI-WJZAPOKJSA-N	466.492	3.492	0	1	JGAF	
CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CC[C@H](NS(=O)(=O)c2cccnc2)C1	205483053	LHPQORUNZKMECS-YGVUDDDKSA-N	483.634	3.375	0	1	JGAF	
CC(C)[C@H]1CC(=O)N[C@@H](n2nc(C3CC3)cc2NC(=O)COc2cccc3c2OC(C)(C)C3)N1	209247675	HLWQLPKABLUSIP-OSPHWJPCSA-N	467.570	3.082	0	1	JGAF	
CC[C@H]1CN(C(=O)/C=C/c2ccc(C#N)cc2)CCN1c1nc(N)c2cc(OC)c(OC)c(F)c2n1	210863858	ALMZPRSACKMWKG-BBVFFXRHSA-N	490.539	3.381	0	1	JGAF	
COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@@]34O[C@@](OC)(CC[C@@]3(C)[C@H]1C2)OC4(C)C	257803253	ZVFMDVFPBVFGPG-YQPSMSEZSA-N	474.550	3.413	0	1	JGAF	endogenous,in-man
Cc1cn(-c2ncc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cn2)cn1	473082090	GCWKPLVSTRZKQS-IBGZPJMESA-N	486.433	3.451	0	1	JGAF	
N=c1[nH]c2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)nc-2c(Cl)[nH]1	587173418	UUUFUVOPUAVKOB-LLVKDONJSA-N	482.951	3.144	0	1	JGAF	
COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OCC(N)=O	587750388	UCFZKUQVVBVVPM-OVWNDWIMSA-N	453.308	3.093	0	1	JGAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1	587872658	PWKCDINAGZDPMR-UHFFFAOYSA-N	458.515	3.224	0	1	JGAF	
COC(=O)Cc1c(C(=O)OC)c(OC)n(CC2CCN(Cc3ccc(F)cc3)CC2)c1OC	587947308	VQDHUHVFWYLVHZ-UHFFFAOYSA-N	462.518	3.059	0	1	JGAF	
CC(C)[C@@]12CC[C@@]3(C)[C@@](O)(CC[C@@]4(C)Oc5cc(O)c6c(c5C[C@]43O1)[C@@H](O)[C@H](C)OC6=O)O2	2356817290	DJKJZONOTLNZPL-QCIQEZOSSA-N	460.523	3.099	0	1	JGAF	
Cc1cccc(NC(=O)Cn2c(=O)n(CCc3c[nH]c4ccccc34)c(=O)c3cccnc32)c1	8690998	UCNQTQIGPBPLOE-UHFFFAOYSA-N	453.502	3.229	0	3	JGAF	
CC[C@H](O)CNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br	4049062	UGGJNRWCZSLIIQ-JBYOLUDKSA-N	477.355	3.445	0	1	JGAF	
C/C=C\[C@@H](CC(=O)NCC[C@@H]1CN(S(=O)(=O)C(F)(F)F)c2ccccc21)CC(=O)OC	5923610	HCSOIGCKTKAPKO-DLRQWSEHSA-N	462.490	3.092	0	1	JGAF	
O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1	9678288	RFNHVQCYLXDUPX-UHFFFAOYSA-N	453.520	3.045	0	1	JGAF	
Cc1cccc(C)c1C(=O)OCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	32303207	ZDNOFEXGJCMHBV-QFIPXVFZSA-N	468.550	3.487	0	1	JGAF	
O=C(Cc1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cn1cnc(N2CCNCC2)cc1=O	45188231	JLNQRWXRQFCKOV-UHFFFAOYSA-N	472.376	3.189	0	1	JGAF	
CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCCN(C)C)cc2)nc1	45496931	KJVNOJCSUNPCNY-UHFFFAOYSA-N	465.597	3.065	0	1	JGAF	
COc1ccnc(C[S@@](=O)c2nc3cc(N4CCCCC4)c(NC(C)=O)cc3[nH]2)c1OC	72173427	AKFLJGIFYUYINK-YTTGMZPUSA-N	457.556	3.232	0	1	JGAF	
O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@@H](CCn2cc(-c3ccccc3F)nn2)O[C@H]1CO	95598930	JZSQBZHKQZNUBA-XJABCFGWSA-N	457.481	3.344	0	1	JGAF	
COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccc(OC)cc4)nn3)O[C@@H]2CO)cc1	95599554	XWIUCUDQZWLWMH-WPFOTENUSA-N	481.553	3.083	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@@H]1C	95687507	XOYCUMRBFCIHGV-IXFSTUDKSA-N	488.629	3.349	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)NC1CCCCC1)O2	95699347	HFDQWPVXCVDKRO-ICUUPOHZSA-N	458.603	3.309	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccnc1	95900585	OBJFROVCRIKTIC-DFICYWPVSA-N	494.592	3.237	0	1	JGAF	
Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CCC[C@H]6C(=O)O)nc5)n4)CCC3)cn2)cn1	96175439	ZZGWJBPKSIPENS-IBGZPJMESA-N	484.520	3.089	0	1	JGAF	
CC[C@]1(C)c2[nH]nc(NC(=O)c3ncc(F)cc3F)c2CN1C(=O)[C@H]1C[C@@H]2CCCN2C[C@@H]1C	147227076	RQAUDZGXNVMFPI-NUHYACRBSA-N	472.540	3.423	0	1	JGAF	
Cc1cc([C@H](C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCCC2)ccc1CNS(C)(=O)=O	169703325	HRJSGGWXLOJFAA-INIZCTEOSA-N	498.571	3.478	0	1	JGAF	
Cn1cc2cc(-c3n[nH]c4ccc(C(=O)N[C@@H]5CCC[C@@](O)(Cn6ccnc6)C5)cc34)ccc2n1	200814596	PQAXUQCDOGFQCS-IBVKSMDESA-N	469.549	3.417	0	1	JGAF	
COCCN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCC(OC)CC1	201238882	YUNUSZSFKORMMO-IOQAHRNWSA-N	458.562	3.355	0	1	JGAF	
CC(=O)O[C@@H]1OCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2c(c1)N[C@@H]1C=CC=C[C@H]1S2	253639601	ICAMPLIGNURBFB-ITERFQPLSA-N	485.606	3.006	0	1	JGAF	
CC1=CCC(=O)O[C@@]23C(=O)N[C@@H](Cc4ccc(O)cc4)[C@@H]2[C@H](C)[C@@]2(C)O[C@H]2[C@@H]3C=CC[C@H](C)C1=O	253666635	MZHSRWPAVDQZKZ-YXWSZSLTSA-N	479.573	3.256	0	1	JGAF	
C[C@@H](CCC[C@@H](CO)C(=O)O)[C@H]1CC[C@H]2[C@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	255222920	KMJVFJXNVQPDCP-CHFGABHGSA-N	466.659	3.447	0	1	JGAF	
COC(=O)c1cc2[nH]c(CCNS(=O)(=O)c3c(Cl)cccc3Cl)nc2cc1OC	586943339	RPXQPWRPTUWQOY-UHFFFAOYSA-N	458.323	3.186	0	1	JGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C3CCC(N)CC3)nc1-2	587256479	JQRQJTVLQZKQPL-UHFFFAOYSA-N	457.517	3.471	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2S(=O)(=O)N2CCOCC2)N1	587842693	WNVVUNWLRXHZAQ-RNODOKPDSA-N	469.376	3.233	0	1	JGAF	
C[C@H](CCCCC(=O)O)[C@@]1(C)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963689176	ZUQNBMQZUFVODX-MNWGUIFGSA-N	482.577	3.296	0	1	JGAF	
CC(C)(C)[C@@]1(CCCC(=O)O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963703633	MCFJQGSECAZRAP-BERHBOFZSA-N	482.577	3.215	0	1	JGAF	
COCCNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(Cl)cc4)C3)n2)c1	1772574653	HZBKZIBOLXZUGD-UHFFFAOYSA-N	468.945	3.160	0	1	JGAF	
COc1ccccc1C(=O)O[C@@H]1CN2Cc3c(cc4c(c3OC)OCO4)[C@@]13C=C[C@H](OC)C[C@H]23	1911582621	KPQIGUOJWACERQ-UWSLFPQHSA-N	465.502	3.069	0	1	JGAF	
CC(C)[C@H](CCO)CC[C@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356528757	HFOBNNRAEFMSKE-GLLGEYOOSA-N	496.729	3.104	0	1	JGAF	
COc1cc(O)cc([C@@H]2O[C@H](c3ccc(OC)c(O)c3)[C@@H](COC(C)=O)[C@@H]2COC(C)=O)c1	2356602837	NECLHCKPSOSEPU-JVODISISSA-N	460.479	3.286	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N[C@H](C)c3ccccc3)O[C@@H]1CO2	169302943	YBRLGVDHYMUGPQ-SESZIYJCSA-N	494.592	3.476	0	3	JGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H]3CCc4ccccc43)N(C(=O)c3cnccn3)C2)c1	786276	FSCCSWJHIDVPBP-QQKQFIJSSA-N	472.545	3.089	0	1	JGAF	
COc1ccccc1NC(=O)Cn1cnc2sc(C(=O)N3CCC(C)CC3)c(C)c2c1=O	2922815	AKOHOXSAQMAAIQ-UHFFFAOYSA-N	454.552	3.286	0	1	JGAF	
CCCN(C)C(=O)CN1C[C@H](c2ccc(OC)c(OC)c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1	13760915	XFZBUHCWARSVAA-ZPZUNKDASA-N	470.566	3.422	0	1	JGAF	
CCCCC[C@H](O)/C=C/[C@H]1[C@@H](SC[C@H](O)CO)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC	28010632	PXXHBWUNVIBLKR-LLLDYTFSSA-N	456.645	3.434	0	1	JGAF	
O=C(N[C@H]1CCC[C@H]1NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(-n2ccccc2=O)cc1	28822932	RFZYWHAWULOPBY-LEWJYISDSA-N	471.966	3.120	0	1	JGAF	
O=C1COc2cc3c(cc2N1)[C@H](N1CCC(NC(=O)c2cc(=O)c4ccc(F)cc4o2)CC1)CC3	36351729	YNFBUKHNBHSFFK-HXUWFJFHSA-N	477.492	3.145	0	1	JGAF	
COc1cc(F)ccc1[C@@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1Cc1ccccc1	43063562	QXCLKWWLWQSXHF-DEOSSOPVSA-N	486.551	3.449	0	1	JGAF	
CNC(=O)[C@@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1	43072050	IHKUIHITJQZGIU-CYBMUJFWSA-N	475.548	3.105	0	1	JGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N(C)CC(=O)NCCCN3CCN(C)CC3)co2)cc1	82073860	COSKRKBHFKSNHT-UHFFFAOYSA-N	499.656	3.126	0	1	JGAF	
COc1cc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2-c2nc(C)c(C)o2)cc(OC)c1OC	82167083	ILFVJPXXJSJMBP-HNNXBMFYSA-N	467.526	3.143	0	1	JGAF	
CNS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1	95590663	QAWMSKAGPUWTSH-UHFFFAOYSA-N	462.531	3.173	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)c1cccnc1	95729691	YLSYGUYZVMKXCN-XLNZFTOWSA-N	478.593	3.426	0	1	JGAF	
CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(-n2cc(C[C@H](O)CO)c3ccccc32)cc1	146647871	DHBOIWFVURJQJH-NRFANRHFSA-N	454.523	3.490	0	1	JGAF	
CC[C@H]1C2=C3[C@@H](CC[C@H]4[C@H](OC)OC[C@](C)([C@@H]34)N(C(=O)OC(C)(C)C)C2)[C@@H](CO)[C@@H]1CO	169305949	CUOPYDNUVVZISO-CJZHHFSRSA-N	451.604	3.194	0	1	JGAF	
Cc1cc(COc2cccc(-c3cc(NC4CC4)n4ncc(/C=C5\NC(=O)NC5=O)c4n3)c2)no1	205039740	UXWXYJUNIQAEIC-UKWGHVSLSA-N	471.477	3.026	0	1	JGAF	
CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCNC(=O)[C@@H]1C	220096917	MQBSVELKUAPYCU-HNNXBMFYSA-N	494.621	3.367	0	1	JGAF	
O=C(c1cccc(F)c1-n1nccn1)N1[C@H]2CC[C@H]1[C@H](COc1nccc(C(F)(F)F)n1)C2	226059992	BKZCDZMSCVMYKU-XEZPLFJOSA-N	462.407	3.287	0	1	JGAF	
COC(=O)C1=C(C(=O)OC)[C@@H](C(=O)c2ccccc2)N2N=C(c3ccc(Cl)cc3)C=C[C@@H]12	254077969	OYIRNRPSPSOFHI-RXVVDRJESA-N	450.878	3.192	0	1	JGAF	
COCCNc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1	261080481	BQKCUCRBAHVGDQ-UHFFFAOYSA-N	490.608	3.206	0	1	JGAF	
CS(=O)(=O)c1ccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2c1	586978553	WSFNKERKPJKDRQ-LBPRGKRZSA-N	489.189	3.440	0	1	JGAF	
CN(C)C(=O)c1ccc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1	587170903	USHLRGOTIHFUGO-OAQYLSRUSA-N	452.511	3.472	0	1	JGAF	
COc1cc2c3c(c1)O[C@]1([C@@H](C2)C3=O)C2(CCC(OC)CC2)NC(=O)[C@@]1(O)c1cc(C)ccc1C	587438100	CIRFHFXGUCMNMD-FHMHRYDDSA-N	477.557	3.144	0	1	JGAF	
COc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C2=O)cc1	587456638	WPYGWKQLQUBSIX-JWFGRAFASA-N	460.438	3.461	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCC(=O)N3CCOCC3)cc2)N1	587763883	AIRKVHRCVHQDMS-FPTDNZKUSA-N	463.347	3.449	0	1	JGAF	
Cc1cc(OCc2nnc(SC3CC3)n2-c2cccnc2)ccc1CNC(=O)[C@@H]1CCNC1	621485911	SXJIEEYQWSOCRS-GOSISDBHSA-N	464.595	3.030	0	1	JGAF	
Cn1c(SCCCN2C[C@@H]3[C@H](CCN3c3ccc(F)cc3)C2)nnc1-c1ccnc(O)c1	653725019	LHVNTWQOJGSYCB-YLJYHZDGSA-N	454.575	3.415	0	1	JGAF	
CCOC(=O)[C@@H]1CCN(C(=O)OCc2ccccc2)CC[C@@]12NCCc1c2c(C(C)C)nn1C	962916168	XAJOHLGOUGABHJ-RXFWQSSRSA-N	468.598	3.496	0	1	JGAF	
CNS(=O)(=O)c1cccc(-c2cc(-c3ccnn3C3CCCCC3)c3c(N)ncnn23)c1	1857564030	HSTLDUHRQABJBA-UHFFFAOYSA-N	451.556	3.255	0	1	JGAF	
CC(=O)O[C@@H]1C[C@@]2(C)C=C[C@H](O)[C@@]34[C@@H](O)CC[C@@]5(C)CCCC(=CO[C@@]23CCC2=CC(=O)OC2)[C@]154	2356771515	ZOBRSYUQILXADR-OWBFPCBSSA-N	484.589	3.493	0	1	JGAF	
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3ccccc3F)CC2)C[C@H]1C	2496548	JWHRLRBUYHFHEG-CQSZACIVSA-N	496.402	3.397	0	3	JGAF	
CN1CCN(c2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(Cc4cccs4)c3n2)CC1	4239049	MHQGYPZARZIPDM-UHFFFAOYSA-N	471.590	3.207	0	1	JGAF	
COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@@H](NC(=O)c3cnccn3)C[C@H]1C(=O)N2	25202198	TWAJBFDNQVCQAP-IERDGZPVSA-N	491.935	3.161	0	1	JGAF	biogenic
CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C)cc1c2C[n+]1ccc(C)cc1	29127020	JIFZUIJINZRXAT-GDLZYMKVSA-N	482.560	3.422	0	1	JGAF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@H](OC(=O)CCC(=O)O)[C@@H]2OC(=O)CCC(=O)O	39385552	VBRVDDFOBZNCPF-GINJKLTESA-N	488.533	3.411	0	1	JGAF	biogenic
COc1cccc(CNC(=O)[C@H]2CCCN(C(=O)c3coc(-c4ccc5c(c4)OCO5)n3)C2)c1OC	82081173	HRRQCYZLWHCPIY-SFHVURJKSA-N	493.516	3.256	0	1	JGAF	
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4ccccc4)cc3)c2s1	82154830	IYDIXGIHBUITOM-QHCPKHFHSA-N	463.603	3.493	0	1	JGAF	
CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN2c2nc(-c3cccc(NC(C)=O)c3)cs2)CC1	82194248	LEVMXNGVUVXVBZ-NRFANRHFSA-N	485.610	3.474	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)c2cccnc2SC)C1	82198237	SXGMXYUEJWDMES-BZNRXQDOSA-N	471.623	3.442	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	82207827	MJLFVRLDLQKBST-XCLNPWKQSA-N	483.005	3.177	0	1	JGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CC(C)C	82235298	SMOYXERDYQBHRP-RPWUZVMVSA-N	486.657	3.283	0	1	JGAF	
COC(=O)c1ccc(CN2CC(=O)N3[C@@H](CO)[C@H](c4ccc(-c5ccc(OC)cc5)cc4)[C@@H]3C2)cc1	95662852	WOYUYKGRSPAEJA-UNCTUWKVSA-N	486.568	3.320	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cncnc2)Oc2ncc(-c3cccc(F)c3)cc2C1=O	95728367	YULGXYJJTAAZHO-YTZAWJCFSA-N	479.556	3.030	0	1	JGAF	
C[C@@H](NC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2C)c1ccccc1	95881686	XOPHINQZQCNQKH-UAZIBMMXSA-N	461.537	3.125	0	1	JGAF	
COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCCN1CCN(C)CC1	104199993	ZHZIKSKWMQJXTH-ISKFKSNPSA-N	471.001	3.194	0	1	JGAF	
CN(c1ccc([S@@](C)=O)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc([S@@](C)=O)cc2)c1	169311717	UFMFHWBBOLOOCV-FIRIVFDPSA-N	490.628	3.239	0	1	JGAF	
COc1ccc(CC[C@@]2(C3CCCC3)CC(=O)[C@@H](Sc3nnnn3C)C(=O)O2)cc1Cl	169719622	IGUUNGRBJZTGJP-NQIIRXRSSA-N	464.975	3.411	0	1	JGAF	
Cc1ccc(C(=O)OC2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1C	202165449	IJQLLGLMXGXLRU-RUZDIDTESA-N	470.520	3.382	0	1	JGAF	
Cc1cnc(N2CCN(CC[C@H]3CC[C@H](NC(=O)CC4CCOCC4)CC3)CC2)c2c1OCC2	261071465	ADDORVGWJJXKFK-AFARHQOCSA-N	470.658	3.329	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@H](C)CO)c1	299873623	ACBYFKVUYUYIPW-IHLLOCCUSA-N	498.620	3.298	0	1	JGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@H](C)O	299881863	OTVBRUCETWNBMQ-NUNGPTJTSA-N	480.605	3.214	0	1	JGAF	
O=S(=O)(NCCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)c1ccc(Cl)nc1	586942315	JRSPBSHSSDJNFJ-UHFFFAOYSA-N	455.796	3.181	0	1	JGAF	
CCOC(=O)c1cc(Br)c2[nH]c(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)nc2c1	586955743	VIAQJNFFCWIFIJ-UHFFFAOYSA-N	493.383	3.069	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c12	586998039	GEERZIMDZROVEC-SREVYHEPSA-N	450.314	3.475	0	1	JGAF	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1	587231586	YTBUVLBKBZVNFK-QZTJIDSGSA-N	486.594	3.409	0	1	JGAF	
COc1cc([C@]2(C(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC	587806962	KXNRJALEGMLEAQ-SBKAZYGRSA-N	454.292	3.476	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(S(=O)(=O)N3CCOCC3)c2)N1	587840439	LBNLBGYECBGYNV-SPLOXXLWSA-N	483.403	3.407	0	1	JGAF	
CN(C)C(=O)c1cc(CN2CCOc3c(F)cc(F)cc32)c2oc(N3CCOCC3)cc(=O)c2c1	653852785	AKWMLDWUORVTLQ-UHFFFAOYSA-N	485.487	3.009	0	1	JGAF	
Cn1nccc1C(=O)Oc1cccc([C@@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c1	962627542	GNUORVYUCKMFGS-MJGOQNOKSA-N	461.396	3.226	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@H]1[C@H]1COC(C)(C)O1	963070571	VKDMYBCULUGNHB-LXGFNABISA-N	460.527	3.358	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1ncncc1Br	963141705	JXNIDUGADNMQMC-PIGZYNQJSA-N	455.334	3.206	0	1	JGAF	
CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(CCc4c[nH]c6ccccc46)[C@@H]2C(=O)N(C)[C@H]3C1)OCO5	1857599831	SLUKRABKWOZJIB-IXPOFHIQSA-N	471.557	3.377	0	1	JGAF	
COC(=O)C[C@H]1c2c(ccc3c2OCO3)[C@@]2(C)[C@@H](OC(C)=O)Cc3cc4c(cc3[C@H]2N1C)OCO4	1857751793	DWIMVXPIXCYXAW-SDKAYTNVSA-N	481.501	3.180	0	1	JGAF	
CC[C@H](C)C(=O)OCC1=CCCC(C)=C[C@@H]2OC(=O)[C@H](CN3CCCCC3)[C@@H]2[C@@H](O)[C@@H]1OC(C)=O	2356450781	JFBIUVKGFWELMB-IZLJLWKJSA-N	491.625	3.179	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)Cc1ccccc1F	61921549	HHTOQUVBLWQSKC-BXTJHSDWSA-N	480.378	3.335	0	3	JGAF	
CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)sc2C1	26742680	AAYCSPVJCQPYHO-UHFFFAOYSA-N	491.038	3.084	0	1	JGAF	
CC(C)C[C@H](CC(=O)OC(C)(C)C)NC(=O)C1=NO[C@H](C(O)(C(F)(F)F)C(F)(F)F)C1	35862619	DDFGGFJZDBWIBY-PWSUYJOCSA-N	464.403	3.250	0	1	JGAF	
CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	36066388	PEGONRXGSQLLDS-CDOWRCBSSA-N	465.594	3.332	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)Cc2ccccc2OC)C1	82199438	SLXYBCAGZUVYSZ-RPWUZVMVSA-N	498.620	3.400	0	1	JGAF	
CCC[C@H](C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NC[C@@H](C)CC)C1	82201571	FNHOKBNXEZKHKR-IRXDYDNUSA-N	481.597	3.468	0	1	JGAF	
CCCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1	82210988	MXRXJAGSPYZVRJ-PKTZIBPZSA-N	457.615	3.241	0	1	JGAF	
NC(=O)C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCc2ccccc2)cn3C2CC2)CC1	84671327	KTCGHFIOYXYERV-UHFFFAOYSA-N	462.525	3.107	0	1	JGAF	
CCCOC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1	88385456	AYDNCPUQJHOLMO-UHFFFAOYSA-N	478.546	3.103	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@@H](C)N(C)C[C@H]1C	95687466	KCDFBMJFIMZSPM-PZPWOCDFSA-N	473.574	3.371	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95690316	YOWCQSGRJVNXNF-DGGJZMOXSA-N	459.587	3.168	0	1	JGAF	
COC(=O)c1ccc(CN2CC(=O)N3[C@H](CO)[C@H](c4ccc(-c5ccccc5F)cc4)[C@@H]3C2)cc1	95798073	WMHJETGCEBHJCT-ZWEKWIFMSA-N	474.532	3.450	0	1	JGAF	
O=C(C[C@@H]1C=C[C@@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95865101	LCLLWPCHCVVJRT-ISJGIBHGSA-N	457.530	3.121	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]21	95888567	FYKALRNIYOTQTK-UNWVZKJWSA-N	469.582	3.112	0	1	JGAF	
CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN(C(=O)Nc1ccccc1F)[C@@H](C)CO	95898948	IMMALVOVYMCCKV-MSYCTHLASA-N	495.617	3.321	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](C)CCc3ccccc3)N(C(=O)c3cnccn3)C2)c1	104609843	JNKYCSAWPCYKAG-PSUQPPDWSA-N	488.588	3.423	0	1	JGAF	
CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC(COCC3CC3)CC2)CC1	117612179	KDDDYNJGVBEXSC-OYRHEFFESA-N	475.659	3.421	0	1	JGAF	
O=C1NCCOC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C/C[C@@H]1CC(=O)N(CCO)Cc1ccccc1	169354759	XZBPAIHDGFOOHV-WAARGGQTSA-N	496.579	3.021	0	1	JGAF	
COc1cc(C2=C(c3cn(CCCN(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC	198594337	PAIIKMRDIHPUKN-UHFFFAOYSA-N	463.534	3.186	0	1	JGAF	
COc1cc(C2CCNCC2)ccc1Nc1nc(Cc2cccc(F)c2F)n2cnnc2c1C(N)=O	200877440	ZZFMNGWVSUHVCW-UHFFFAOYSA-N	493.518	3.311	0	1	JGAF	
CCCC[C@H](C(=O)c1cc([C@@H](OC)C(C)C)c(O)c(C=O)c1O)[C@H]1C[C@@H](O)[C@]2(O[C@H]2CC)[C@H](O)O1	238740711	LWPUWJBEMIDYKZ-BBCLMADMSA-N	494.581	3.259	0	1	JGAF	
O=S(=O)(c1ccc2nc(-c3ccc4nc(C(F)(F)F)[nH]c4c3)[nH]c2c1)N1CCOCC1	587120855	XRPVCMWRBQSACW-UHFFFAOYSA-N	451.430	3.146	0	1	JGAF	
COc1cc2c3c(c1)O[C@H](c1ccc(OCCn4cc(C(=O)O)nn4)c(Cl)c1)[C@@H](C2)C3=O	587419884	NGHQGTLIYZBEOG-LHSJRXKWSA-N	455.854	3.206	0	1	JGAF	
CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587611537	SOLIJHRBGAROFJ-WGCHNLGUSA-N	470.474	3.119	0	1	JGAF	
Cc1ccc2nccc(N3CCC[C@](O)(CN(C)C(=O)CC4(CC(=O)O)CCCC4)C3)c2n1	618016856	GICDQXHGAURTAB-VWLOTQADSA-N	454.571	3.153	0	1	JGAF	
COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)CC5(C)COC5)c(C)c4)C3)o2)cc1	1857574471	ARJBNVSQKOWMGI-UHFFFAOYSA-N	492.576	3.425	0	1	JGAF	
O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1)NC1CC1	1857618640	LOVSZRPXXOWOBD-UHFFFAOYSA-N	465.604	3.316	0	1	JGAF	
COc1ccc(CN(Cc2ccc(OC)cc2)[C@@H]2CO[C@@H](CNC(=O)CC(C)(C)C)[C@H]2O)cc1	2356287905	ROZYTLBQMGABOI-USZFVNFHSA-N	470.610	3.387	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](O[C@]2(C)CC[C@H](O)[C@]3(C)CC=C(C(C)C)C[C@H]23)O[C@H](C)[C@H](O)[C@H]1O	2356321918	FHKILVGZXHQHED-WJIOUGMZSA-N	466.615	3.260	0	1	JGAF	
CSCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@H]2CC(=O)N1CCCCC1	2356813414	CGPKLKKBIKXMPQ-ZTZISTBDSA-N	495.711	3.263	0	1	JGAF	
CCOC(=O)N1CCN(C(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)CC1	6578164	IPRNOUBDIPYTNV-UHFFFAOYSA-N	457.552	3.205	0	3	JGAF	
C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1	13478772	VLSAHZBZKQJVOG-GZLKARDOSA-N	458.518	3.021	0	3	JGAF	
C[C@]1(C(=O)NS(=O)(=O)c2ccc(Br)cc2)CCN1C(=O)CC1CCCCC1	61903317	UWSLUDRNEYSOMD-LJQANCHMSA-N	457.390	3.215	0	3	JGAF	
COc1ccc(CCN2C(=O)c3ccccc3[C@@H]2c2nnnn2-c2ccc3c(c2)OCCO3)cc1OC	199224353	KYMPJAASTQBEQU-RUZDIDTESA-N	499.527	3.239	0	3	JGAF	
CN(C)c1ccc([C@H]2CC(=O)C[C@H](c3ccc(N(C)C)cc3)C23C(=O)NC(=S)N=C3O)cc1	1662049	JYTKQJHQBQQQLJ-NHCUHLMSSA-N	464.591	3.407	0	1	JGAF	
CC(C)NC(=O)C[C@@H]1c2nc(NC(=O)C3CCC3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222455	BIHLRFWMEHISLW-FJPMOXAOSA-N	463.644	3.212	0	1	JGAF	biogenic
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1c2ccccc2-c2ccccc21)C(C)(C)C	13581844	BRTXZBROOQUGRQ-OZWPHOJSSA-N	476.621	3.002	0	1	JGAF	
Cc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)cc1C	13762593	MCHKHUNESRIYCD-UFYCRDLUSA-N	497.558	3.321	0	1	JGAF	
COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3O[C@@H]2CO)cc(OC)c1O	26641271	XBXVVTMNRUIPIX-ZEQKJWHPSA-N	494.452	3.467	0	1	JGAF	biogenic,in-vitro
COc1ccc(CCNCC(=O)N(CCC(c2ccccc2)c2ccccc2)CC(N)=O)cc1	28640236	CGACKYVBGXHPNT-UHFFFAOYSA-N	459.590	3.363	0	1	JGAF	
CC[C@@H]1CCC[C@H](C2(CC(=O)N3CC[C@@H](O)C3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1	29038515	FVHUZYZMUXKNEP-QWFCFKBJSA-N	455.020	3.425	0	1	JGAF	
N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	36350314	XNPYGVCNHOXQRJ-SDHOMARFSA-N	494.528	3.455	0	1	JGAF	
O=C1C2=C(C(=O)N1CCCSC1=NCCN1)n1ccc3cccc(c31)[C@H]1Cc3ccccc3N21	40421809	KCTDSUFNGUGTOM-HXUWFJFHSA-N	469.570	3.379	0	1	JGAF	
CC[C@@H](C(=O)N1CCC(CC(=O)O)CC1)[C@H](NC(=O)c1ccc(C(=N)N)cc1)c1ccccc1	40656060	RFADRVOJKREBDT-FYYLOGMGSA-N	464.566	3.181	0	1	JGAF	
CN([C@@H]1CCc2c(CC(=O)O)c3ccc(F)c(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1	66260176	YGUQHAZHYUGNIM-CYBMUJFWSA-N	452.454	3.321	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Cl)ccc5[nH]4)no3)nc2n(CCC)c1=O	73294111	GKBPCBTUPPBPDV-UHFFFAOYSA-N	483.916	3.470	0	1	JGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)NC)CC1(CCCCC1)O2	82180367	HJXGGPTWPIMSLB-TZIWHRDSSA-N	461.603	3.392	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1nccs1)[C@H](C)CO2	95686763	ZZMCFFRZGQWNAI-LZJOCLMNSA-N	474.627	3.498	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccnc2)Oc2ncc(C3=CCCC3)cc2C1=O	95699679	CBQGBXGYJCZTAO-STSQHVNTSA-N	464.566	3.036	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CCN(C(=O)Nc2ccccc2)CC1	95867557	CBZCTQSELMVVHX-OAQYLSRUSA-N	498.605	3.051	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C(=O)N2C)O1	95891946	CWTLFDNKNGGUPO-RCZSKKKRSA-N	484.528	3.377	0	1	JGAF	
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H](Cc1ccccc1)C(=O)O)C(=O)OC2	96937312	SPTFSNWAKOEDBG-YWMGUWEJSA-N	467.518	3.461	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)[C@@H]1C(=O)OCC(=O)N1c2ccccc2C[C@@H]1C	102885260	RNBFWIAQXHEEHD-VGCLYEARSA-N	470.522	3.241	0	1	JGAF	
C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)C[C@H](O)[C@@H](O)C[C@H]1C[C@H]3O	118924669	HULTZIXIJZAWNK-MVBGYUDJSA-N	452.676	3.353	0	1	JGAF	
COCOCCN1C(=O)CC[C@H]1COc1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2	143355069	RBACGNNWDNNAQU-OYHNWAKOSA-N	451.441	3.456	0	1	JGAF	
CC(C)NC[C@H](O)COc1ccc(NC(=O)c2cccc(I)c2)cc1	196376299	IPFASUJHDPUSAO-KRWDZBQOSA-N	454.308	3.281	0	1	JGAF	
Cc1ccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COc4ncccc4O3)nc2=O)cn1	220178180	RTJYNOXYMNLOMC-HXUWFJFHSA-N	454.486	3.451	0	1	JGAF	
CC1=C(C)[C@H](O)[C@H]2/C=C/C[C@@H](C)C[C@@](C)(O)/C=C\[C@@H](O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]13	257555291	UMHVFKLUODBPSC-YZWJNDBRSA-N	451.607	3.311	0	1	JGAF	endogenous,in-man
CCOC(=O)c1nnn(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C(=O)OCC	587342415	NIISPZDFUOQDPK-CLOONOSVSA-N	497.479	3.294	0	1	JGAF	
CCOC(=O)CN1C=C(C(=O)OCC)[C@@]2(NCCc3cc4cccc(OC)c4nc32)c2ccccc21	963049980	XLZHPHGJTJUEER-NDEPHWFRSA-N	487.556	3.463	0	1	JGAF	
COC(=O)[C@@H]1[C@H]([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)C1(F)F	963469117	JXGAEYLYYDSNOT-DMUMMCEESA-N	454.429	3.415	0	1	JGAF	
O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2nc(Cl)ncc2Br)CC1	1772606253	WHTLLTQCEBVRBM-UHFFFAOYSA-N	485.713	3.422	0	1	JGAF	
Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2ccnc(N3CCN[C@@H](C(C)C)C3)c2)cc1	1772614539	NKPDOAKEBATUJP-JOCHJYFZSA-N	468.627	3.334	0	1	JGAF	
CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)nc(O)c4ccccc43)ccc2O)C1	1772634861	AUAKELGKFJLAIZ-INIZCTEOSA-N	480.521	3.052	0	1	JGAF	
CC(=O)N1CCN(c2nccc3c(-c4ccc5c(c4)CC(=O)N5)c(-c4ccc(F)cc4)nn23)CC1	1857608439	UERCDXIHPYCAMF-UHFFFAOYSA-N	470.508	3.366	0	1	JGAF	
CC1=C[C@H](CNC(=O)NC(C)C)[C@@H](C(C)C)C[C@@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1	2356858069	FYAQGYCXIYMBEL-DNVJHFABSA-N	456.655	3.245	0	1	JGAF	
O=C(c1ccc(Br)o1)N1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1	6577427	FZJZSKSTCHYNGH-UHFFFAOYSA-N	453.300	3.109	0	3	JGAF	
CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@]12C	15936687	QKXMAFKCNIHPLU-CWMLTSOLSA-N	454.454	3.304	0	3	JGAF	
O=C(NCc1ccccn1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc2ccccc12	95564667	XWFVZLWINAPRNC-ZEQRLZLVSA-N	456.546	3.147	0	3	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@@H](C)CN(C)C	4151883	SMDOZVYXIWTIAP-POCHDABASA-N	485.581	3.269	0	1	JGAF	
CN[C@@H]1CCN([C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O	27319864	CKXVTFJGNRLOKF-FFMLRLECSA-N	499.721	3.311	0	1	JGAF	
CCCCC[C@H](O)/C=C/[C@H]1[C@H](SC[C@H](O)CO)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC	28010638	PXXHBWUNVIBLKR-AEQLARJASA-N	456.645	3.434	0	1	JGAF	
CCNC(=O)CN1C(=O)[C@@H](NC(=O)Nc2ccccc2F)N=C(c2ccccc2)c2ccccc21	35324157	KYIMNXZIHTVPGM-XMMPIXPASA-N	473.508	3.294	0	1	JGAF	
CN(C)c1ccc(NC(=S)N[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccs5)n4)CO[C@H]23)cc1	36368449	MHHYKOVNPCVGRV-UYWIDEMCSA-N	482.635	3.204	0	1	JGAF	biogenic
O=C(NCCN1CCN(C[C@H]2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1	40406768	SJTUPIJPFNBFHK-QFIPXVFZSA-N	474.561	3.061	0	1	JGAF	
CCCC(=O)OC[C@H]1O[C@H](n2c(Cl)c(C=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O	49021681	ZRHXENMBXGMLQR-IIVZCXTMSA-N	450.702	3.377	0	1	JGAF	
CCOC[C@H](c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCOCC1	64511776	VOYPRSLUKMTMBM-GOSISDBHSA-N	454.560	3.038	0	1	JGAF	
Cc1cc(Cl)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1	71294868	VLNVWKDSFQRXHZ-UHFFFAOYSA-N	459.008	3.020	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95690318	YOWCQSGRJVNXNF-QZMQVMSPSA-N	459.587	3.168	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)CC1CC1	95701153	KQHBUOPQWHUOND-IUKKYPGJSA-N	476.639	3.281	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)Oc2ncc(-c3ccccc3)cc2C1=O	95701940	FWEUCOBQHUBFPY-OHUGHZGNSA-N	488.588	3.065	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cccc(F)c1)O2	95731126	OYMACNCEHZXLLK-RKSGROMUSA-N	455.530	3.246	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccc(OC)c4)cc3C(=O)N2C)O1	95888994	ULWCFMKACSNPHA-JCTONOIOSA-N	495.576	3.244	0	1	JGAF	
CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(CCCC(=O)OC(C)(C)C)CN1C	103219679	BZMUUAOVBIIAGU-UHFFFAOYSA-N	453.971	3.330	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2C[C@@H](O)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21	148367865	WNBXMRWWKQPEIH-UGSOOPFHSA-N	491.426	3.073	0	1	JGAF	
C[C@H](O)C#Cc1c(N)ncnc1N[C@@H](C)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1	209605419	GLZTYCNWUIEVIB-GJZGRUSLSA-N	460.925	3.317	0	1	JGAF	
O=C(Cc1ccc2c(c1)OCO2)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1	261149365	ONAUJHKYHSJWDK-AQYVVDRMSA-N	492.620	3.175	0	1	JGAF	
O=C(Cn1cc(C[C@@H](O)c2ccc(S(=O)(=O)c3ccccc3)cc2)nn1)c1ccc(F)cc1	299825837	CJZYHGMHHKFUEK-HSZRJFAPSA-N	465.506	3.409	0	1	JGAF	
CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl	474608993	NGIOVWXTQBULOM-IBGZPJMESA-N	475.933	3.318	0	1	JGAF	
O=S(=O)(O)c1ccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1	587108697	PLFQUSDCICNSRK-HNNXBMFYSA-N	475.470	3.354	0	1	JGAF	
COc1ccc([C@H]2Oc3cc(O)cc(O)c3[C@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C2=O)cc1	587456641	WPYGWKQLQUBSIX-OQRIRGNISA-N	460.438	3.461	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(c1ccc(S(=O)(=O)N(C)C)cc1)CC2=O	587488734	QVNARLSYJXTISO-XMMPIXPASA-N	475.563	3.409	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)N1	587841986	SQLLPUIOQPPKQO-SZNDQCEHSA-N	482.419	3.148	0	1	JGAF	
CC(C)(O)CN1C[C@H]2[C@@H](C1)[C@@H]2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nc(N2CC3CC2C3)n1	653768945	BERLXBSGIWHORK-GEGCLIBWSA-N	474.531	3.154	0	1	JGAF	
O=S(=O)([C@H]1CCOC1)N(Cc1ccco1)C[C@@H](O)Cn1c2ccccc2c2ccccc21	653774627	YMACIXCRDONPNU-QUCCMNQESA-N	454.548	3.369	0	1	JGAF	
COc1cc(OCC(=O)O)ccc1[C@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962928512	YSSQGBFZBOZULC-XUZZJYLKSA-N	465.458	3.345	0	1	JGAF	
COc1ccc2c(c1OC)[C@@H]([C@@H]1CCC(=O)N1C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963775057	IHCLJLQEBDCTFO-WMZHIEFXSA-N	461.518	3.115	0	1	JGAF	
Cc1ccoc1C(=O)Nc1ccc(-n2ccc(C)c(N3CCc4nc(N)ncc4C3)c2=O)cc1	1772617106	UHNZBGSKYRMVLQ-UHFFFAOYSA-N	456.506	3.235	0	1	JGAF	
CN1CC[C@]2(CCN(c3nc(O)c(-c4nc5ccccc5s4)c(N[C@@H]4CCCNC4)n3)C2)C1	1772658089	RBYKHYHHJANXLK-GYCJOSAFSA-N	465.627	3.155	0	1	JGAF	
CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(F)(F)C(N)=O)cc21	1857594687	NKSRWBRCZNWHOT-UHFFFAOYSA-N	478.499	3.191	0	1	JGAF	
CC(C)N1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4n3)nnc21	1857604707	ZFJYBIDCQXNLFR-UHFFFAOYSA-N	458.570	3.358	0	1	JGAF	
Cc1noc(C)c1-c1nc(O)c2c3c(sc2n1)CN(CC(=O)Nc1ccccc1N)CC3	1857609025	XGOHVFIQCCFBCJ-UHFFFAOYSA-N	450.524	3.248	0	1	JGAF	
C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@@H]4[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@H](O)[C@H]2[C@H]1OC(=O)C=Cc1ccccc1	2356554857	ZPRFHHPYSLMQTE-LTRDWMLCSA-N	482.617	3.382	0	1	JGAF	
CC1=C[C@H](CNC(=O)c2cccnc2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1	2356845723	HSSRGPSDGIOIEV-ISJGIBHGSA-N	476.645	3.363	0	1	JGAF	
COc1ccc([C@@H]2[C@@H](C(=O)NC[C@@H]3CCCO3)CCC(=O)N2c2ccc3c(c2)OCO3)cc1	4142131	OLCUETBBKUZITO-MZLICYQSSA-N	452.507	3.203	0	3	JGAF	
C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)CCN1C(=O)CCc1cccs1	61904337	AMMDNCJIGLNFMA-SFHVURJKSA-N	460.499	3.196	0	3	JGAF	
O=C1CCCN1c1ccc(S(=O)(=O)N2C[C@H]3ON=C(c4c(F)cccc4Cl)[C@H]3C2)cc1	205208995	NMWQQDJGFUZXOH-MAUKXSAKSA-N	463.918	3.030	0	3	JGAF	
CCCCOC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1	3834152	DCKHDUGQQROSRP-QFIPXVFZSA-N	453.564	3.357	0	1	JGAF	
CC[C@H]1C2=C3[C@@H](CC[C@H]4[C@@H](OC)OC[C@](C)([C@@H]34)N(C(=O)OC(C)(C)C)C2)[C@@H](CO)[C@@H]1CO	8628931	CUOPYDNUVVZISO-QDXVWMSOSA-N	451.604	3.194	0	1	JGAF	
COc1cc(-c2nnc(SCC(=O)Nc3cc(C(=O)O)ccc3C)o2)cc(OC)c1OC	13345156	HLLAHKPFVGWDDS-UHFFFAOYSA-N	459.480	3.500	0	1	JGAF	
O=C(Nc1ccc(Cl)cc1)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(C[C@@H](O)CO)C1=O	13732723	KMKSTYMCKOQUBF-XXBNENTESA-N	478.936	3.025	0	1	JGAF	
COc1ccc(NCc2ncc[nH]2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	28525733	SAHYNHFAOFTPKF-UHFFFAOYSA-N	463.538	3.154	0	1	JGAF	
CC1(C)C(=O)N(C2[C@H]3CC4C[C@@H]2CC(C(N)=O)(C4)C3)C[C@H]1COc1ccc(-n2ccnc2)cc1	28604038	AVSHDHHSWZFVQY-YHBQJJQKSA-N	462.594	3.416	0	1	JGAF	
COc1cc2c(cc1N1CCN[C@H](C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2	28960753	CSVAMLDUAFBVNO-MRXNPFEDSA-N	470.620	3.368	0	1	JGAF	
Cc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1	29127820	FOPAGNZNZJWJTG-KRWDZBQOSA-N	460.317	3.488	0	1	JGAF	
O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12	29570350	YMYSOGADEWGJON-BXUZGUMPSA-N	453.756	3.020	0	1	JGAF	
CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cnc(-c4ccc(F)cc4)nc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	64559867	CXXDZXCVFLXYBC-ZQGJOIPISA-N	458.917	3.460	0	1	JGAF	
CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	71329322	YEESKJGWJFYOOK-ZJYSWTHOSA-N	496.670	3.427	0	1	JGAF	
CC[C@@H](COC)Nc1nc(NCC(C)(C)CNC(=O)c2cnccn2)nc2cc(OC)c(OC)cc12	82119482	DTCFPQRFFCBWNS-INIZCTEOSA-N	497.600	3.142	0	1	JGAF	
CSc1nn2c(=O)cc(N3CCO[C@H](C)C3)nc2n1Cc1cccc(C(F)(F)F)c1C	84596082	FDRLQAARBPYKTJ-GFCCVEGCSA-N	453.490	3.214	0	1	JGAF	
O=c1[nH]c(=O)n(COCc2ccccc2)c(Cc2cc(F)cc(F)c2)c1I	84670478	OXSVGZCCNVYPAP-UHFFFAOYSA-N	484.240	3.185	0	1	JGAF	
O=C(/C=C/Cc1ccccc1)N[C@@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5	89465050	KEYYWKJLTWUQSG-QTBLSSILSA-N	486.612	3.240	0	1	JGAF	
COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(C)cc(OC)c3[C@]2(O)[C@@H]1O	95553764	CZUPKYVTIMIXKO-GWNOIRNCSA-N	476.525	3.435	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95680759	KKAXHYMOJUFQJE-OBWXTZQISA-N	485.556	3.431	0	1	JGAF	
O=C(C[C@H]1C=C[C@H](NC(=O)Cc2cccnc2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95798018	LCLLWPCHCVVJRT-DSITVLBTSA-N	457.530	3.121	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(CC2CCOCC2)C[C@@H]1C	95868256	KLLGWSLDFNRCLI-MHPIHPPYSA-N	487.641	3.268	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(OC)c4)cc3C(=O)N2C)O1	95891684	KVLHGMAWKBJDOE-LSWJPFSZSA-N	496.564	3.246	0	1	JGAF	
O=C(CC1CC1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2	95900421	HDZKHFXEQLFVHO-JWVZEJEHSA-N	476.573	3.395	0	1	JGAF	
NC(=O)Cn1c2ccccc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21	96922815	WUJZTSKXPBTZKS-UHFFFAOYSA-N	489.601	3.367	0	1	JGAF	
Cc1ccsc1CNn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21	101007452	CHQMIUYLJGJWEK-UHFFFAOYSA-N	466.544	3.382	0	1	JGAF	
CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CC[C@@H](NS(=O)(=O)c2cccnc2)C1	197895902	LHPQORUNZKMECS-MBRYMPSPSA-N	483.634	3.375	0	1	JGAF	
Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2Cl)[C@H](N)CC3)cn1	199978703	JYDWRISVSQGHIN-FYYLOGMGSA-N	475.014	3.031	0	1	JGAF	
CC1(C)C=Cc2c3c(cc(Cl)c2O1)[C@]1(C[C@@]24NC(=O)[C@]5(CCCN5C2=O)C[C@H]4C1(C)C)C(=O)N3	238765735	OYYJASXCEOMRMB-GZCJIMSASA-N	481.980	3.394	0	1	JGAF	
CO[C@@H]1COC(=O)CCC[C@@H](C)[C@H](OC)COC(=O)[C@H](Cc2ccccc2)NC(=O)CC=C[C@H]1C	253995182	SRKHWRSPVMPYFM-FCWDYNECSA-N	489.609	3.233	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)N(C(=O)c3cnccn3)C2)c1	299885613	VSVHRHCRAZAKJI-HPBKNNGSSA-N	492.620	3.472	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)cc(Br)c3[nH]2)[C@H](C)O)cc1	586937230	LHKXDYASGQBTCW-VFZGTOFNSA-N	474.764	3.388	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cncc(Cl)c3[nH]2)cc1	586952737	KBXNDDKVIXZFCX-INIZCTEOSA-N	465.963	3.464	0	1	JGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc(CNC(=O)[C@H](C)Oc3ccccc3)[nH]c2c1	587225774	TVFYAESKGWGMHF-INIZCTEOSA-N	480.546	3.456	0	1	JGAF	
COc1cc2c3c(c1)OC1(CC(C(=O)N4CCN(C(=O)OC(C)(C)C)C[C@H]4C)C1)[C@@H](C2)C3=O	587434746	AMVGRBWKINWSJM-QXDSHLHWSA-N	456.539	3.059	0	1	JGAF	
COC(=O)[C@@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587440434	ZREGHUSNNPASRS-IHMJZKOGSA-N	487.549	3.351	0	1	JGAF	
COC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OCc1ccccc1)NCC(C)(C)c1cc3c(cc12)OCO3	963392413	ZNHCGDRVOQWVOT-RXFWQSSRSA-N	466.534	3.466	0	1	JGAF	
CCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)cc3)cn2CCN2CC3(COC3)C2)CC1	1772615081	VYDMLEVVUWMMDW-UHFFFAOYSA-N	491.615	3.340	0	1	JGAF	
C[C@@]1(S(C)(=O)=O)CC[C@@](CF)(c2cc(NC(=O)c3ccc(OCF)cn3)ccc2F)NC1=N	1857584205	DIDCPXSDZDVMCX-NHCUHLMSSA-N	484.500	3.108	0	1	JGAF	
C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)NC(=N)O[C@H](C2(F)CC2)[C@@H]1F	1857642732	IGZKUFGUJFXVMF-TXPKVOOTSA-N	453.396	3.152	0	1	JGAF	
COC[C@@H]1OC[C@]2(C)[C@H](CC[C@]3(C)[C@H](CC(=O)NCc4ccccc4OC)[C@@H](O)CC[C@@H]32)O1	2356315317	NDYNZJFZILADOQ-YIFIRBAGSA-N	461.599	3.283	0	1	JGAF	
O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N(Cc2cccs2)C[C@H]2CCCO2)cc1	933323	VFOJARAWXFZJMA-GOSISDBHSA-N	484.665	3.339	0	3	JGAF	
O=C1N[C@@H](Cc2ccc(O)cc2)c2nc3ccc(Br)cc3c(=O)n2-c2ncccc21	61921427	HKHDMQOHCTXCMM-SFHVURJKSA-N	463.291	3.276	0	3	JGAF	
CN1C(=O)c2ccccc2[C@H](C(=O)N2CCC3(CC2)OCCO3)[C@@H]1c1cn(C)c2ccccc12	4793033	ABRJXYOOGSZGCK-ZEQRLZLVSA-N	459.546	3.454	0	1	JGAF	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1	13444771	UKHVQZVXQRGRSL-GOSISDBHSA-N	459.587	3.106	0	1	JGAF	
CN(C(=O)c1ccc2c(c1)C[C@@H](CC(=O)O)C(=O)N(CCc1ccccc1)C2)c1ccc(C(=N)N)cc1	13782910	RIDAEANAMCADNQ-DEOSSOPVSA-N	498.583	3.466	0	1	JGAF	
COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)[C@@]1(OC(C)=O)C(=O)C(C)(C)O[C@H]1CO2	14721494	WIYBTPVLDULURO-UQBPGWFLSA-N	450.443	3.366	0	1	JGAF	biogenic
CCN[C@H](C)[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1	27997229	ZOYBWFUJPHXJOB-OLZOCXBDSA-N	460.456	3.326	0	1	JGAF	
CC(=O)c1sc(NC(=O)N[C@@H]2CNC[C@@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C	28975216	XLRNYRPKEKOVGJ-QKNQBKEWSA-N	473.618	3.457	0	1	JGAF	
Cc1ccc(C(=O)NCCO)cc1-n1cnc(SCc2ccc(F)cc2F)c(Cl)c1=O	72175437	OWSWZPOLVHCEMK-UHFFFAOYSA-N	465.909	3.487	0	1	JGAF	
COc1cc(-c2nc(NCCNC(C)=O)ncc2C(=O)N(C)C2CCCCC2)cc(OC)c1OC	82143973	GNVNOTSEHPDGTC-UHFFFAOYSA-N	485.585	3.122	0	1	JGAF	
O=C(N[C@@H]1CCCCNC1=O)c1ccc2c(c1)[C@@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2	82181840	JLKAPMYIHZCKRZ-PKTZIBPZSA-N	496.652	3.214	0	1	JGAF	
CC(=O)OC[C@@]1(C)CCC[C@]2(COC(C)=O)C3=C(C[C@@H](OC(=O)c4ccc(O)cc4)[C@H]12)C(=O)OC3	85557973	GRCAUCWQLNJYKG-QMWXCIFZSA-N	486.517	3.094	0	1	JGAF	
CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95838201	DGSOXKKLHVIDDH-DBYOASNMSA-N	492.661	3.231	0	1	JGAF	
CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H]1C	95868036	FCICMSAWARGRSK-CLCXKQKWSA-N	487.519	3.320	0	1	JGAF	
Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4cn(C)cn4)C[C@@H]23)cc1	95873990	MFVMDSUYWSTWQR-BFLUCZKCSA-N	480.634	3.009	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@H]21	95887955	NQQWYEVBBHLDPR-JMUQELJHSA-N	497.617	3.226	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCC1	95899397	SOFODFVVHKCIKE-USHXRURQSA-N	457.571	3.194	0	1	JGAF	
CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)NC5CC5)cc4)n[nH]3)cc2)CC1	96270669	XOEGJJMMZVWIBH-UHFFFAOYSA-N	459.554	3.365	0	1	JGAF	
COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCCN1CCN(C)CC1	104251031	WNZJBPDPUYYFGD-VWNXMTODSA-N	471.001	3.194	0	1	JGAF	
CCCNC(=O)C1(c2nc3c(OC)ccc(C(=O)Cc4c(Cl)cncc4Cl)n3n2)CC1	113276787	BXWARFIULIATIE-UHFFFAOYSA-N	462.337	3.423	0	1	JGAF	
NC(=O)[C@H]1CCN(CCOCC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1	146399244	CLYSPMDLMVJXHL-FQEVSTJZSA-N	465.623	3.399	0	1	JGAF	
Cn1cnc(S(=O)(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)c1	169697254	FOXUYLUURDWAGN-PUZFROQSSA-N	474.627	3.256	0	1	JGAF	
CN(CCC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)C(=O)c1nc(=O)o[nH]1	209505944	KYDWNNXGZCXRIM-UHFFFAOYSA-N	457.314	3.181	0	1	JGAF	
O=C1N(CCCCN2CCN(c3cncc(Cl)n3)CC2)C(=O)C23[C@H]4CC[C@@H](C4)C12[C@H]1CC[C@H]3C1	299804527	XSSLUHCKBZCMSZ-SAWRSXKCSA-N	484.044	3.234	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1	587169906	FNVPQYUDMRMYDJ-UHFFFAOYSA-N	480.568	3.482	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(-c3ccccc3S(N)(=O)=O)c(=O)c3ccccc23)c(O)c1	587668054	XJUITEHYNTXIPX-UHFFFAOYSA-N	464.547	3.252	0	1	JGAF	
Cc1[nH][n+](C)c(C)c1N[S@@](=O)c1ccc(N2CCc3ccc(Br)cc3C2)nc1	1772628629	UFLQUFCULUQCIP-NDEPHWFRSA-O	461.409	3.311	0	1	JGAF	
Oc1nc(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2cccc(C3CC3)c2s1	1772647338	AFJGTQYIFVCIAV-OAHLLOKOSA-N	452.584	3.337	0	1	JGAF	
CC1=CCC[C@]2(C)CC[C@@H](C(C)(C)O[C@H]3O[C@H](COC(=O)CC(C)C)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]12	2356596379	HFJKFNGFKCNMEQ-RJFSPZRRSA-N	468.631	3.341	0	1	JGAF	
Cn1cnc(S(=O)(=O)N2CCC[C@H](c3cc(C(=O)Nc4ccc(F)c(Cl)c4)no3)C2)c1	61908396	CTQMFRWEFPVULK-LBPRGKRZSA-N	467.910	3.021	0	3	JGAF	
COCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	4041950	BDWWPFSQSXOPNT-UNMCSNQZSA-N	471.554	3.023	0	1	JGAF	
CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCN2CCOCC2)c1	4206445	KKIIWONHHXCECX-GGAORHGYSA-N	457.958	3.279	0	1	JGAF	
CCCc1c(COc2ccc(Cc3nnn(CCCCc4nnn[nH]4)n3)cc2)ccc(C(C)=O)c1O	13824191	SHVOCOXHKWYMBA-UHFFFAOYSA-N	490.568	3.240	0	1	JGAF	
Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]2C	14827946	OJMSNONHTSXZKM-RULNRJAQSA-N	488.595	3.319	0	1	JGAF	biogenic
CCC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)C(=O)O)cc1	40918420	DFNIIRXRWQVTSE-ZEQRLZLVSA-N	487.556	3.188	0	1	JGAF	
C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN(CCCC(=O)O)C3=O	43509884	WENVIACWNHYPLR-DXKITKIWSA-N	487.593	3.091	0	1	JGAF	biogenic
COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)c1OC	82085109	TVUCEXYICIZCOA-GOSISDBHSA-N	479.489	3.009	0	1	JGAF	
CCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	82192494	ZOHADFPVMOJTTJ-RPWUZVMVSA-N	481.593	3.406	0	1	JGAF	
CN(C)C1CCN(Cc2cc3nc(-n4cnc5ccccc54)nc(N4CCOCC4)c3s2)CC1	95556805	ZOSVUXYDRZPQIL-UHFFFAOYSA-N	477.638	3.393	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)NC1CCCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95709479	NJOKSCVXTCYJRE-XUUGNWBGSA-N	479.643	3.072	0	1	JGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CC1CC1)O2	95713904	XCZLIFOMEKVHBR-GGUMNFRJSA-N	481.593	3.236	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1)NCCc1ccccc1	95900859	YWCZLJIWAJYPHK-YDGNWZKSSA-N	464.562	3.169	0	1	JGAF	
Cc1nn(-c2ccc(NC(=S)NCc3ccccc3)cc2F)c(=O)n1CCCn1ccnc1	103195256	VBNZALAAPWZKCE-UHFFFAOYSA-N	465.558	3.255	0	1	JGAF	
CN(C)c1nc(Cl)nc(Nc2n[nH]c3c2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)n1	115986609	MNWLRVMLIKUAOK-HIFRSBDPSA-N	467.965	3.374	0	1	JGAF	
Cc1cc(C)c(CNC(=O)c2cc(-c3cnn(C)c3)cc(N(C)[C@H]3CC[C@@H](N)CC3)c2C)c(=O)[nH]1	147082316	YDMDSGFJWXLLIA-HZCBDIJESA-N	476.625	3.337	0	1	JGAF	
COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@](C)(CC[C@]4(O)C(C)(C)OC(=O)CC[C@]42C)O3)cc1	238768807	DSOGYBQXIUXXBY-LGTXBLIGSA-N	484.545	3.387	0	1	JGAF	
CC1=C(C)[C@H]([C@H]2O[C@@]3(O)C[C@H]4[C@@H](C[C@H]5O[C@]56CCCC(=O)[C@]46C)[C@@H]4CC[C@@](O)([C@@H]2C)[C@]43C)OC1=O	255250775	OBYLBWUTUWVGBK-GQYGZUCJSA-N	486.605	3.056	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C	299883692	RUIYUMXARXRRHC-KCZVDYSFSA-N	471.623	3.127	0	1	JGAF	
COc1ccc(S(=O)(=O)Cc2nc3c(Br)cnc(Br)c3[nH]2)cc1	586920479	LEPFDJMKEQYUER-UHFFFAOYSA-N	461.135	3.465	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(S(=O)(=O)O)cc2[nH]1	586956936	ZZSALHBHWBRXON-UHFFFAOYSA-N	485.543	3.237	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)NCCCN(C)C)cc1)CC2=O	587490013	WDOFQKFFERCPHU-XMMPIXPASA-N	460.596	3.455	0	1	JGAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1	587863977	VADJTOPXHMVCIV-CQSZACIVSA-N	497.499	3.052	0	1	JGAF	
COc1ccc2c(c1OC)[C@@](CCN1C(=O)c3ccccc3C1=O)(CC(C)=O)N(C)[C@H](C)C2	962576337	WTICIWHXMXPFHB-AKJBCIBTSA-N	450.535	3.441	0	1	JGAF	
CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N1CC(C(=O)O)C1	1772585634	GIUBBIQNNZJOCU-UHFFFAOYSA-N	475.542	3.282	0	1	JGAF	
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCN)cc21	1857563000	ARXHONKPGJTFQP-UHFFFAOYSA-N	456.703	3.492	0	1	JGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(S(=O)(=O)C5CC5)CC4)cc3n2)cc1Cl	1857589145	WAPHDRFHYBUSSY-UHFFFAOYSA-N	476.986	3.286	0	1	JGAF	
COC(=O)CCCCCCCCOC(=O)C=C(C)C[C@@H]1OC[C@H](CC=C[C@H](C)[C@H](C)O)[C@@H](O)[C@@H]1O	2356651505	PVGLGATUBMQZCZ-FYGLYAOUSA-N	498.657	3.470	0	1	JGAF	
CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(F)c(F)c3)c2)C1	8583192	XDASKVNQUSJGAR-ZDUSSCGKSA-N	470.469	3.320	0	3	JGAF	
COc1ccc(-n2nnnc2[C@@](C)(CCCC(=O)O)NC2CCN(Cc3ccccc3)CC2)cc1	205858094	XCBAMRCBCMSHLY-AREMUKBSSA-N	478.597	3.395	0	3	JGAF	
O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(OCC(F)(F)F)ccc(F)c12	3591436	JEDLHCTUJDQYBZ-UHFFFAOYSA-N	477.414	3.415	0	1	JGAF	
CCCOc1ccc(CNC(=O)Cn2cc3c(n2)-c2c(oc(C(=O)N4CCOCC4)c2C)CC3)cc1	8588877	ONRAAPXPTAQDCA-UHFFFAOYSA-N	492.576	3.128	0	1	JGAF	
Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)n(-c2cccc(CN)c2)n1	13529529	KELNLWXVDRBKCA-UHFFFAOYSA-N	479.537	3.345	0	1	JGAF	
CC(=O)NCc1cc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)ccc1S(N)(=O)=O	13588994	GTYHRYBZFSGLDS-UHFFFAOYSA-N	472.876	3.495	0	1	JGAF	
O[C@H]1Cc2ccccc2[C@@H]1NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1	13802561	WAFWIRIIXUFABJ-SVBPBHIXSA-N	456.594	3.394	0	1	JGAF	
O=C(N[C@@H](CCN1C[C@H]2CN(C(=O)c3cccc(F)c3)C[C@H]2C1)c1cccc(F)c1)[C@H]1CCOC1	58576506	ZSSFJGVWPVKLLE-FUCAVZNHSA-N	483.559	3.253	0	1	JGAF	
Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)n1)CN(C(=O)NC1CC1)C2	71329342	PLTNGPNDMXCAGM-UHFFFAOYSA-N	474.352	3.496	0	1	JGAF	
COc1cc(-c2nc(N3C[C@@H](C)C[C@@H](C)C3)ncc2C(=O)N2CCOCC2)cc(OC)c1OC	82143487	ZUMWLUUHVFZXQY-CALCHBBNSA-N	470.570	3.124	0	1	JGAF	
CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21	82173521	HTYDGBJWZNKXKK-WSTZPKSXSA-N	461.628	3.183	0	1	JGAF	
CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(C)C	84731790	WEEYMEHIJMCWBG-VCOUNFBDSA-N	499.071	3.173	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@H]1C	95688985	NNNVUZWVJCJNJO-YTZAWJCFSA-N	454.571	3.046	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1cccnc1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95692316	IERCBNABLGDWRK-KHCICDEESA-N	496.608	3.467	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)Cc1ccccn1	95700544	VUPJLSTYSYUBOU-WZOHSFFVSA-N	496.633	3.044	0	1	JGAF	
COc1ccc(CN(C)C[C@H]2Oc3c(NC(=O)C4CC4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95834518	VIJZDRUSUSBDTQ-HHJKRLRDSA-N	495.620	3.396	0	1	JGAF	
CC(C)(C(=O)N[C@H]1[C@H]2CCC[C@@H]1C[C@@H](C(=O)O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	100065760	JBFDKOOTXBMPAU-CHINLQBDSA-N	482.547	3.397	0	1	JGAF	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc(Br)c2)[C@@H]1C(=O)c1ccco1	100286726	CAZVULSJZDAPEO-QZTJIDSGSA-N	456.296	3.280	0	1	JGAF	
O[C@@](CSC(=S)N1CCN(c2ccc(F)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F	103264775	QEMXXQNAWSRNAY-JOCHJYFZSA-N	493.580	3.424	0	1	JGAF	
C1=N\CCNCCNCC/N=C\c2ccccc2OCc2cccc(n2)COc2ccccc2/1	104182736	RLSBXSOHZBSBCX-RLVGRCEOSA-N	457.578	3.270	0	1	JGAF	
NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cc(C(F)(F)F)[nH]n4)c3)ncnc12	114348625	QUXMKGGVROUWSP-UHFFFAOYSA-N	455.400	3.335	0	1	JGAF	
Cc1ccc(-n2c(C)nc(C(=O)NC[C@@H](O)CN3CCN(c4cccc(C)c4C)CC3)c2C)cc1	115180467	DODNFAIZJDWBTC-RUZDIDTESA-N	475.637	3.327	0	1	JGAF	
CCCSc1nc(N2CCO[C@@H](C(=O)O)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3	117663605	UTTJDSDFBCWGMB-ASGQDLFJSA-N	459.612	3.428	0	1	JGAF	
CN(C)[C@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC[C@@H]1O	117688238	XNFJUHZLDMOZHP-SFTDATJTSA-N	473.585	3.129	0	1	JGAF	
CNS(=O)(=O)Nc1ccc(OC2CCC(F)(F)CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1	146730451	YUQOWJVGSPOZOX-UHFFFAOYSA-N	466.510	3.366	0	1	JGAF	
COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	149131683	BCOYDHFZZXSZFA-UHFFFAOYSA-N	493.539	3.308	0	1	JGAF	
CC[C@@H]1O[C@@]2(C)[C@@H](O)[C@@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)O[C@@]1(C)[C@@H]2OC(C)=O	195289947	QXCOFYWOWZJFEA-PVXYWGBQSA-N	460.523	3.100	0	1	JGAF	
O=C(O)COc1ccc(Cl)cc1[C@H]1c2scnc2CCN1C(=O)OCc1cnccn1	206794139	MHEUFHJWNNGDIQ-SFHVURJKSA-N	460.899	3.334	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@H](C)CC)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	299883402	RHFVXLYHUILOIK-YAJHFMINSA-N	485.021	3.280	0	1	JGAF	
C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@@H]4[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@H](O)[C@H]2[C@@H]1OC(=O)C=Cc1ccccc1	2356554859	ZPRFHHPYSLMQTE-VHONNRGMSA-N	482.617	3.382	0	1	JGAF	
CC[C@H](C)N1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccco3)CC2)CC1	20239660	OYGCTOOVQVTTTR-DVBCCOPCSA-N	490.626	3.090	0	3	JGAF	
Cc1cn([C@H]2C[C@H](O)[C@@H](CNCc3ccc(-c4cc(Cl)ccc4C(F)(F)F)o3)O2)c(=O)[nH]c1=O	61922303	IWHZYFPILBDLAY-QXAKKESOSA-N	499.873	3.215	0	3	JGAF	
CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(OC)cc3)C(=O)[C@]12C	61959551	MFDUAYMXNZHZDI-XYHMEGALSA-N	466.490	3.174	0	3	JGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(Cl)cc2F)C1	4045474	AUEOUFMTBHSBBJ-FHZYATBESA-N	472.948	3.374	0	1	JGAF	
CCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)nc(C)n4C3CCCC3)CC2)CC1	20413653	SBFSPXQHTFHDEJ-UHFFFAOYSA-N	487.670	3.025	0	1	JGAF	
C[C@H]1CC([C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cnc3ccccc3n2)C(N)=O)C[C@@H](C)O1	26269902	YHXAROOGSQTNGX-AKMXFCEASA-N	490.604	3.027	0	1	JGAF	
Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)C(C)C)c(C)c1	38382426	JYGYIGUBUHBJFP-GMAHTHKFSA-N	479.543	3.344	0	1	JGAF	
COc1ccc(-c2nc3ccc(NCc4cccc(OC)c4)nc3n(CCNC(C)=O)c2=O)cc1	40954515	YMSXWSZJIGJSRC-UHFFFAOYSA-N	473.533	3.224	0	1	JGAF	
O=C(O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21	66076403	SXACAXLFQKHMCA-UHFFFAOYSA-N	464.526	3.048	0	1	JGAF	
Cc1nc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc(O)c1Cc1ccccc1	84615673	KUJUNUXUVLQKLK-UHFFFAOYSA-N	463.968	3.357	0	1	JGAF	
O=C(NCCCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O	95557209	PHBFNHNDQZJMJU-UHFFFAOYSA-N	456.457	3.205	0	1	JGAF	
C[C@@H](n1cnc2cc3scnc3cc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	95582540	JPGPRIIVTMKCNM-XUSGNXJCSA-N	454.462	3.025	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1ccncc1)[C@H](C)CO2	95687306	GWCWPZHEBBSOFV-PMAPCBKXSA-N	482.581	3.077	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)Cc1cccnc1	95702334	CVLCILHBMUDDKV-FHAGJXEFSA-N	460.578	3.496	0	1	JGAF	
CCCN(C)C[C@H]1Oc2ncc(-c3cccc(C(=O)N(C)C)c3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95714806	RQQVQMOOESMTFD-KHCICDEESA-N	482.625	3.012	0	1	JGAF	
CCCN(C)C[C@H]1Oc2cc(-c3ccc(OC)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95727485	SMEJOERQBVFXPE-KHCICDEESA-N	476.639	3.473	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21	95889296	WOGVLEJWNOONIW-LXGCGDOSSA-N	460.433	3.072	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N3CCCCC3)O[C@H]1CO2	95892639	YTFXFDJNYFPGTN-UZKOGDIHSA-N	457.571	3.208	0	1	JGAF	
C[C@@H](Sc1nc(N)c(C#N)c(-c2ccc(OCCO)cc2)c1C#N)c1cccc(C(N)=O)c1	113377710	PRQHDJVUYYXVOP-CQSZACIVSA-N	459.531	3.397	0	1	JGAF	
CC(=O)N1CCc2cc(CCN3CCN(c4cccc5cc(C(=O)N(C)C)oc45)CC3)ccc21	114892302	CDVRIIKHWVFVFT-UHFFFAOYSA-N	460.578	3.408	0	1	JGAF	
CC1=CC(C)(C)[C@@H]2O[C@@]3(O)CC[C@@]4(C)[C@H](c5ccoc5)O[C@]5(C(C)C)C[C@H]4[C@]34O[C@@]1(O)[C@@]2(O)[C@H]4O5	166158582	BKRVMMXWAKTRME-NOGLTSLZSA-N	488.577	3.171	0	1	JGAF	
CCCS(=O)(=O)N1CC=C(c2ccc3c(c2)C[C@H](C2CCN(S(=O)(=O)CCC)CC2)O3)CC1	169335997	ZPBFFPBCFJFRPJ-XMMPIXPASA-N	496.695	3.271	0	1	JGAF	
CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)/C(=C/c1ccoc1)NC(C)=O)C(C)(C)C	169338824	PLEQWSCNLBGNAC-LCAQOTFOSA-N	489.613	3.280	0	1	JGAF	
Cc1cc([C@@H](C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCCC2)ccc1CNS(C)(=O)=O	169703324	HRJSGGWXLOJFAA-MRXNPFEDSA-N	498.571	3.478	0	1	JGAF	
CCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Cl)cc1	201040012	FWIARXJRYJCABB-UHFFFAOYSA-N	497.002	3.033	0	1	JGAF	
COC(=O)c1ccc([C@H](CN2CCC2)N2CCN(c3ncnc(N)c3-c3ccc(F)cc3)CC2)cc1	219093649	KXPWJZHCAWPZJK-QHCPKHFHSA-N	490.583	3.221	0	1	JGAF	
Cc1noc(-c2cccc(-c3cc(Cl)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)s3)c2)n1	219692824	JCZLEDOQKVCZLO-SFHVURJKSA-N	451.961	3.232	0	1	JGAF	
CN1CCN(c2ccc(Nc3cc(-c4nc(N[C@@H]5CCNC5)c5sccc5n4)ccn3)nc2)CC1	223684529	PHUUEVDLBFUJFT-GOSISDBHSA-N	487.637	3.418	0	1	JGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1[C@H](C)CC	299878032	IGASMZUZEGHRDL-UKDVSSAZSA-N	494.636	3.266	0	1	JGAF	
Nc1cnc(-c2ccc(-c3ccccc3CS(=O)(=O)N[C@H]3CC[C@H](O)CC3)cc2F)cn1	473228777	JMNFZWXNOMGESC-IYARVYRRSA-N	456.543	3.255	0	1	JGAF	
CCN1C(=O)c2cc(OC)cc(OC)c2[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O	587763470	ZJBAZZWBCJAMIH-SAHAZLINSA-N	477.330	3.386	0	1	JGAF	
CS(=O)(=O)NC(=O)c1cccc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)c1	621476435	WTBUXPVIDWHGPU-UHFFFAOYSA-N	473.304	3.092	0	1	JGAF	
CC(=O)O[C@@H]1[C@H]2C[C@@]3(OC2(C)C)[C@H](C)C[C@H](O)[C@H](OC(C)=O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1	2356578140	GNIXJNFHLYMGRE-MAVIWVJZSA-N	474.550	3.050	0	1	JGAF	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@]3(O)[C@@H]4C[C@@H]5OC(=O)CC=CC5=C(C)[C@@H]4CC[C@]32C)C1	2356773791	IPKOELXELPUFEK-XUTZUXGSSA-N	486.605	3.270	0	1	JGAF	
CC1=C(C)[C@H]([C@@H]2O[C@]3(O)C[C@@H]4c5c(O)cccc5[C@H](O)C[C@@H]4[C@@H]4CC[C@](O)([C@H]2C)[C@@]43C)OC1=O	2356821455	GBALDQDQKBKJBM-ILAGXNHZSA-N	470.562	3.066	0	1	JGAF	
CNCC(=O)N[C@@H]1CCN2C(=O)c3cc(C=Cc4ccc(C(C)(C)C)cc4)ccc3NC(=O)[C@H]2C1	2356850537	PQWWYCHIHLAXNR-ZJSXRUAMSA-N	474.605	3.415	0	1	JGAF	
CN(C)CC(=O)N[C@@H]1C[C@@H]2O[C@@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(C2=CCCCC2)cc1	95796892	AKKDINSUGWCESY-OYHZZYGJSA-N	456.627	3.320	0	3	JGAF	
Cn1nnnc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1	13493011	KZPAEJGLSCXYBV-UHFFFAOYSA-N	488.571	3.165	0	1	JGAF	
CCN1C(=O)c2c(nc(OC)n2Cc2ccc(OC)c(Br)c2)N2C1=N[C@@H]1CCC[C@@H]12	28755351	FJWYGBMIEHDNAL-CABCVRRESA-N	474.359	3.284	0	1	JGAF	
O=C(C1CCN(c2ccncc2)CC1)N1CC[C@@H](CNS(=O)(=O)/C=C/c2ccc(Cl)cc2)C1	28955920	XHXZUIDOGUXHJF-QGRTWZNFSA-N	489.041	3.390	0	1	JGAF	
CCN(CC)C(=O)[C@@H]1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1	29123400	YGVUJPYBVMCPGT-CQSZACIVSA-N	459.518	3.267	0	1	JGAF	
CSc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)[C@H](O)c4ccccc4)C[C@H]2C(=O)N3)cc1	33623277	KRVPEAQYDMRRFQ-BJKOFHAPSA-N	487.581	3.414	0	1	JGAF	biogenic
CCN(CC)CCOc1ccc(-c2cc(C(=O)NC3CCNCC3)c(NC(N)=O)s2)cc1	38210998	QPDUIQMRZXEISB-UHFFFAOYSA-N	459.616	3.108	0	1	JGAF	
CN(C)[C@@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5c(Cl)c[nH]c5c4)C3=O)ccc21	66077565	PUHMWCUNFHLRNI-RBBKRZOGSA-N	472.998	3.454	0	1	JGAF	
CC1(c2cc(Nc3nc(N4CCN(C(=O)Cc5ccccc5)CC4)nn4cccc34)n[nH]2)CC1	66111658	OTQMUWZYUOZEJQ-UHFFFAOYSA-N	456.554	3.139	0	1	JGAF	
O=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1ccc(OCCF)cc1	66114566	BSIYFWFTDCENGZ-ONEGZZNKSA-N	459.537	3.491	0	1	JGAF	
NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn([C@@H]3CCCN(Cc4ccccc4)C3)cc1-2	66156798	PBMBSPKPCNQGKQ-OAHLLOKOSA-N	450.568	3.137	0	1	JGAF	
Cc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)N2CCNCC2)co1	82071581	XFGGGNXKMWELPP-QFIPXVFZSA-N	464.591	3.114	0	1	JGAF	
CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1ccco1	82214040	AAHWMGLPTAADGW-YADHBBJMSA-N	458.555	3.411	0	1	JGAF	
CCOC(=O)[C@@H]1[C@@H](c2ccc(O)cc2)c2c(c3ccccc3oc2=O)O[C@]1(O)C(F)(F)F	95561868	KUTHXJAISVWRNU-WJPUGNRLSA-N	450.365	3.453	0	1	JGAF	
O=C(NC[C@H](O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2	95595281	NELOPHGKEYQQOV-IBGZPJMESA-N	452.457	3.121	0	1	JGAF	
NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5	100847502	ZYESGPQRGYSCFE-HQVUIPKPSA-N	457.574	3.074	0	1	JGAF	
CCOC(=O)[C@@H]1[C@H]2COc3ccc(F)cc3[C@@H]2N[C@]1(C)C(=O)Nc1cc(C)ccc1C(=O)OC	103259088	BPEFEJMVODYABI-ZWZHXNIBSA-N	470.497	3.150	0	1	JGAF	
CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCCN2CCN(C)CC2)cc1	104231769	RXAITXBFEZMQSQ-AHKZPQOWSA-N	494.636	3.330	0	1	JGAF	
COCCS(=O)(=O)[C@@H](C(=O)NCc1nnc(C)o1)c1nc2ccc(-c3ccccc3)cc2s1	145488974	URNHUUCKRBPPOF-FQEVSTJZSA-N	486.575	3.073	0	1	JGAF	
O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3ccccc3Cl)cccc21	147099294	UZJUCQIYZYMUQE-UHFFFAOYSA-N	450.926	3.059	0	1	JGAF	
COC(=O)[C@H](O)[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(=O)c5ccccc5)[C@@H]4CC1)[C@H]32	166116487	MDYKRNJEDRLAPC-XMQFSBKGSA-N	476.573	3.144	0	1	JGAF	
CO[C@H]1CN(C)CCN1c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)cc1	169692941	GGZJAWQPSMZFEG-QFIPXVFZSA-N	459.554	3.302	0	1	JGAF	
COc1cc(-c2cc(C(=O)N[C@H]3CC[C@H](OCC(C)(C)C)CC3)c3c(N)ncnn23)ccn1	169704054	ZYJAEJQDWAWYRQ-CALCHBBNSA-N	452.559	3.486	0	1	JGAF	
CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1C(=O)N1CC[C@H](O)C1	220098077	FMLRWCVUMHQGBE-HNNXBMFYSA-N	481.578	3.254	0	1	JGAF	
COc1ccc2ncc(C)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	299859826	IKISNSVFZOIION-UHFFFAOYSA-N	489.576	3.477	0	1	JGAF	
COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)c1	473155018	OARPIMGPDHHINQ-UHFFFAOYSA-N	485.544	3.428	0	1	JGAF	
Cc1ccc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586935361	HZWRFGDJQVFNJR-FQEVSTJZSA-N	493.637	3.373	0	1	JGAF	
O=S(=O)(NCCc1nc2cnc(Cl)[nH]c-2n1)c1cc(Br)ccc1Br	586943311	QGBVFDWLUHECQX-UHFFFAOYSA-N	495.584	3.004	0	1	JGAF	
CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccnc(N)c3[nH]2)cc1	586948386	HVKNISAHGQHBTN-UHFFFAOYSA-N	469.523	3.424	0	1	JGAF	
O=C(c1ccc2nc(-c3cc(Br)ccc3Cl)[nH]c2c1)N1CCN(CCO)CC1	586980088	IDGZYTVNFKTJLH-UHFFFAOYSA-N	463.763	3.396	0	1	JGAF	
CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587581552	HXZASFHJJBJNJD-WXVAWEFUSA-N	487.464	3.342	0	1	JGAF	
COc1ccc([C@@]2(CCn3cncn3)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1	962642997	RVOGDDAXXYSBES-TZIWHRDSSA-N	462.428	3.118	0	1	JGAF	
COc1cc(OC)c([C@]2(CCCC(=O)O)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1OC	963028324	OZQKXWBYBSEYEB-SGANQWHYSA-N	454.523	3.264	0	1	JGAF	
COc1ccc2c(c1OC)[C@](C)(C1=C(C)N(C)c3nnnn3[C@@H]1C)N(C(=O)c1ccccc1N)CC2	963147648	RFMBNQQHPVGJEL-DXPJPUQTSA-N	489.580	3.171	0	1	JGAF	
COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@@]21N[C@@H](N)N(Cc2ncco2)C1=O	1772634392	WSWJNRWRNUTANC-YSCONEMHSA-N	450.583	3.218	0	1	JGAF	
CCS(=O)(=O)NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1	1857549158	DWEKULPOBKOCHV-UHFFFAOYSA-N	454.957	3.350	0	1	JGAF	
COc1cccc(CN2C(=O)CN(C(=O)c3ccc(S(C)(=O)=O)cc3)C[C@@H]2Cc2ccccc2)c1	1857573383	NUSGZNLUMZTTTJ-QHCPKHFHSA-N	492.597	3.195	0	1	JGAF	
COc1ccccc1NC(=O)NC[C@@H]1O[C@H](Cc2cc(-c3cccc(O)c3)on2)CC[C@H]1O	2356575341	JRZLKLYITZFMGZ-NOXFTYBFSA-N	453.495	3.329	0	1	JGAF	
COCCCN(C(=O)c1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21	2492718	KIUVJEOEBFCXIW-HSZRJFAPSA-N	497.567	3.308	0	1	JGAF	
COc1ccc(Br)cc1CN1C(=O)c2ccccc2[C@@H]1C(=O)NC[C@@H]1CCCO1	9615285	DUBHIKWQRROBRN-OXJNMPFZSA-N	459.340	3.450	0	1	JGAF	
Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21	13493283	TVKPIDAZMYJGTO-UHFFFAOYSA-N	474.995	3.475	0	1	JGAF	
Cc1ccc(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1	13580953	CTDQMUJWUXQJDZ-JOCHJYFZSA-N	459.550	3.440	0	1	JGAF	
O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21	13676477	JRPNHUJRYWPJMH-IBGZPJMESA-N	462.527	3.258	0	1	JGAF	
Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@](CNC(=S)Nc5cccc(Cl)c5)(O4)[C@@H]3C2=O)cc1	15974120	VRENHHWLKYOLMR-GKAYAJSDSA-N	453.951	3.448	0	1	JGAF	
CSc1cccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)C(C)C)c1	20231982	NVGWTBPSISYKPB-NRFANRHFSA-N	461.609	3.259	0	1	JGAF	
CN(NS(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)c1ccc(Br)cc1	26258216	IMKNSKGIERVVSP-UHFFFAOYSA-N	455.355	3.116	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1cc3c(cc1[C@H](OCCN(C)C)[C@H]1COC(=O)[C@@H]1C2)OCO3	27652800	DJKCTAXKLYEFJP-STSQHVNTSA-N	485.533	3.073	0	1	JGAF	
O=c1c(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccc(F)cc3)n2)n2n1CC1(C2)OCCO1	28360135	NTGSBHOUOIMSDQ-UHFFFAOYSA-N	477.471	3.421	0	1	JGAF	
CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN([C@@H]1CCOC1)CC2	36479035	WQKRVODUOZJARR-HXUWFJFHSA-N	473.639	3.248	0	1	JGAF	
COC(=O)c1ccc(S(=O)(=O)N(C)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1	40956663	ULBJHVVCMCYIST-GOSISDBHSA-N	494.875	3.204	0	1	JGAF	
CNC(=O)c1cnc(Nc2ccc(OC[C@H](O)CN(C)C)cc2)nc1Nc1cccc(OC(C)C)c1	45211343	YRQUQQHFRCQNLB-HXUWFJFHSA-N	494.596	3.412	0	1	JGAF	
O=C(N[C@H](COCc1ccccc1)C(=O)N1CCNCC1)c1coc(-c2ccc3ccccc3c2)n1	82086073	PDESFGCZEIGNJO-RUZDIDTESA-N	484.556	3.242	0	1	JGAF	
COCC(=O)N[C@H]1CCN(c2nc(NCCCc3ccccc3)c3cc(OC)c(OC)cc3n2)C1	82119887	LGPZFKYAFPJOLK-IBGZPJMESA-N	479.581	3.033	0	1	JGAF	
C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCC(F)(F)F)c4ccc(Cl)cc4)CC3)c21	95574417	RERSEUJKWZVXCS-ZTFGCOKTSA-N	497.949	3.255	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1nccs1)[C@H](C)CO2	95686759	ZZMCFFRZGQWNAI-FVJLSDCUSA-N	474.627	3.498	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)Cc1ccccn1	95700542	VUPJLSTYSYUBOU-FHAGJXEFSA-N	496.633	3.044	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)C(=O)c1ccccn1	95729330	QSQREDHMYBQAMR-QZTZHPFYSA-N	492.551	3.275	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CCN(C(=O)Nc2ccc3c(c2)OCO3)CC1	95867840	ZIEYCLUBOHDATC-IBGZPJMESA-N	478.549	3.118	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1	95892066	BQTFYWBFEVOYIE-QFUCXCTJSA-N	499.568	3.232	0	1	JGAF	
O=C(O)C1CCN(C(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)CC1	114870656	PFTUHNICIXICMP-LJQANCHMSA-N	455.465	3.286	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C[C@H](C)C(F)(F)F)CC[C@@H](N[C@@H]2CCOC[C@@H]2F)C1	169724578	DWWWMCPBDXIVTJ-UDSRJDOZSA-N	491.570	3.298	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc([C@@H](N)N=O)cc3[nH]2)cc1	586952071	BLBUAJIEWNKANP-OALUTQOASA-N	488.570	3.139	0	1	JGAF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O)[C@@H](C2)C3=O	587450633	NVLLFNKQVZLVLB-AFMDSPMNSA-N	474.421	3.481	0	1	JGAF	
COC(=O)c1nc(N)sc1[C@@]1(c2ccc(OC)cc2)N[C@H](C)Cc2c(OC)ccc(OC)c21	963612581	SPAOTSMXLPLELA-OZAJXLCCSA-N	469.563	3.364	0	1	JGAF	
C[C@H](C(=O)NC1COC1)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1	1772615663	QWBDOZOIMMJDIX-AQOAWAETSA-N	473.520	3.392	0	1	JGAF	
NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c([S@@](=O)Cc2ccccc2)cc1Cl	1857590221	JLKREKAPCORGQO-NDEPHWFRSA-N	455.001	3.358	0	1	JGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)O)cc2)o1)[C@@H](CC)N(O)C=O	1857613369	SWSVRGSYGSTMFG-RTBURBONSA-N	473.526	3.271	0	1	JGAF	
CC(=O)N[C@H]1CCN(c2ncnn3c(C)nc(-c4cnn(C)c4-c4ccc(C(F)(F)F)cc4)c23)C1	1857655129	GQUHWSUFAVFNIY-KRWDZBQOSA-N	484.486	3.234	0	1	JGAF	
CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)OCc1ccc(Cl)cc1)C(C)C)C(C)C	1857764921	OHNLGUJQAOSSER-DXUGQKIESA-N	495.016	3.253	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O	2356700389	LBCMMCVJWBRFPN-DIWMRPJNSA-N	484.545	3.335	0	1	JGAF	
CC1CCN(C(=O)c2c[nH]c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3c2=O)CC1	6296499	RQJFVWMXTKFJKJ-UHFFFAOYSA-N	451.548	3.152	0	1	JGAF	
O=C(CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)N[C@H](Cc1ccccc1)C(=O)O	28092107	WMJSQLHYOQNHIT-BJKOFHAPSA-N	472.541	3.189	0	1	JGAF	
CC(=O)NC[C@H]1CN(c2ccc(N(C)C3CCN(C(=O)/C=C/c4ccccc4)CC3)c(F)c2)C(=O)O1	28958859	VWUKTXPCTQHUMV-HDFUYHJRSA-N	494.567	3.428	0	1	JGAF	
Oc1ccc(CCNc2nc(NCCOc3cccc4ccccc34)nc(N3CCNCC3)n2)cc1	45190510	MJMSRISIZRXMHK-UHFFFAOYSA-N	485.592	3.286	0	1	JGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4c(C)oc(C)c4C)CC3)cc21	45289303	VSNFAMHKLFSMHH-UHFFFAOYSA-N	455.486	3.339	0	1	JGAF	
COc1ccc(C(=O)O[C@@H]2CN(C)CC[C@@H]2c2c(O)cc(O)c3c(=O)cc(C)oc23)cc1OC	49013720	RIKKYJZEZQRRQP-YCRPNKLZSA-N	469.490	3.175	0	1	JGAF	biogenic
COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc4ncccc4c3)C[C@H]1[C@H](S(=O)(=O)O)N2	49803268	NRTRKFXCTOQHGA-UGKGYDQZSA-N	467.503	3.147	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H](C(=O)NCCCN4CCCC4)C3)cs2)c1	82081388	RJLRQPNWMMEMQR-SFHVURJKSA-N	486.638	3.282	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](N2CCC2)CC3)c1	88261005	LEUBHBGUPVLRLA-BJKOFHAPSA-N	450.608	3.245	0	1	JGAF	
O=C(/C=C/Cc1ccccc1)N[C@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5	89465053	KEYYWKJLTWUQSG-DZONJLQISA-N	486.612	3.240	0	1	JGAF	
COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)CC2CCOCC2)O3)c1	95700338	PQVQCZIPTIKTIK-OUDXUNEISA-N	497.636	3.336	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)Cc1cccnc1	95702341	RGAHYZNMSVUCBA-ZYLNGJIFSA-N	496.633	3.044	0	1	JGAF	
CCCNC(=O)N1CC2(CCN(CC3CCOCC3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	95796104	AKIPZTYCJBGZID-DEOSSOPVSA-N	498.668	3.416	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1	95859768	ATJIIPBEGAKQFE-YVHKJVDXSA-N	498.455	3.241	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H]1CO2	95889397	ANALSCUBHFWUSP-RSEQLOHWSA-N	477.561	3.001	0	1	JGAF	
COc1ccccc1[C@@H]1c2c(C(C)(CO)CO)n[nH]c2C(=O)N1c1ccc(-c2ccon2)cc1	96177265	JUOGKKFFOPMFTH-JOCHJYFZSA-N	460.490	3.065	0	1	JGAF	
COc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(=O)n(C[C@H](O)CO)[nH]c23)cc1	96269816	NRDJLBSSVZLBQY-INIZCTEOSA-N	456.445	3.216	0	1	JGAF	
C[C@H]1CCCCN1C(=O)[C@H](CCn1cccc1C#N)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1	115082775	WPYNFVJDHQRBAL-LIRRHRJNSA-N	498.436	3.387	0	1	JGAF	
CCN(C)C(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1	139449772	NQNVHERPRXFUFH-OALUTQOASA-N	490.608	3.234	0	1	JGAF	
COc1cc(C(F)(F)F)ccc1-c1ncnc2c1CCN(S(=O)(=O)Nc1ncc(F)s1)C2	146886363	XEOCNZBBZFBCME-UHFFFAOYSA-N	489.476	3.482	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2N=CC[C@@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21	148049917	BCIUPRJQRIULJS-QGZVFWFLSA-N	456.865	3.269	0	1	JGAF	
O=C(O)c1ccccc1S(=O)(=O)NCCCCCN1C(=O)c2cccc3cccc(c23)C1=O	149743443	NAPRNXJZZCBCEH-UHFFFAOYSA-N	466.515	3.283	0	1	JGAF	
CCOC(=O)/C=C1\[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	169359976	STJKPKXVKRLZAP-MTHAEQPMSA-N	471.517	3.117	0	1	JGAF	
Nc1ncnc(N2CCN([C@H](CN3CCCCC3)c3cccc(F)c3)CC2)c1Br	218680819	JWNMQRWPSZBIRR-GOSISDBHSA-N	463.399	3.310	0	1	JGAF	
Cc1ccc(C(=O)N2CCOC[C@H]2Cc2cc(-c3ncccn3)ccc2F)c(-n2nccn2)c1	222068249	LUSDGIQGCBLNQS-HXUWFJFHSA-N	458.497	3.256	0	1	JGAF	
COc1cc(N2CC[C@H]3CN(CCCSc4nnc(-c5cnccn5)n4C)C[C@@H]32)ccc1F	653739074	OMOJVKDXKKEFQT-JXFKEZNVSA-N	469.590	3.113	0	1	JGAF	
CCN1C=C(C(=O)OC)[C@]2(N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2ccc(C)nc21	962698362	HDHUZXJIMZEKJV-AVRDEDQJSA-N	479.430	3.287	0	1	JGAF	
COc1ccc2c(c1OC)[C@](C)(C1=C(C)N=C3N=NNN3[C@H]1C)N(C(=O)c1ccccc1N)CC2	963159596	QMQGOMUZDDKTJC-MQNRADLISA-N	475.553	3.419	0	1	JGAF	
N=C1NC(=N)N(c2ccc(OCc3cn(CC(=O)c4ccccc4)nn3)cc2)C2(CCCCC2)N1	1857538091	YPNQHAARKWRZMS-UHFFFAOYSA-N	472.553	3.269	0	1	JGAF	
NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2)cc1	1857616432	UAGHKMNUINSPPT-DEOSSOPVSA-N	473.577	3.356	0	1	JGAF	
COc1ccc(-c2cnc3c(NC(C)=O)cc(-c4cccc(C(=O)NCCO)c4)cn23)cc1OC	61906652	DCVLOSSYCHWHSS-UHFFFAOYSA-N	474.517	3.366	0	3	JGAF	
O=C(C[C@@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)NCCO	61948554	IGHLVEHMNFDNAF-CMOUFHFLSA-N	496.579	3.240	0	3	JGAF	
CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21	768221	VHMZNPKEISBFFI-QFIPXVFZSA-N	496.633	3.005	0	1	JGAF	
COc1ccc(OC)c(CCNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)c1	788532	HHMGASFDAWADIC-DHIUTWEWSA-N	478.545	3.456	0	1	JGAF	
CCS(=O)(=O)N1CC(=O)N(c2cc(Cl)ccc2C)[C@](C)(C(=O)NC2CCCCCC2)C1	8590620	XYVPWWOIJHGWKD-QFIPXVFZSA-N	470.035	3.244	0	1	JGAF	
CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cnc2ccccc2n1	26277980	YGGFDBNBBUHXDS-OUOWLKGYSA-N	466.557	3.269	0	1	JGAF	
O=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2ccc(F)cc2)CC1	26648017	XEBFRAHAFJFESB-UHFFFAOYSA-N	463.513	3.047	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc(C[C@@H](CO)NC[C@H](O)COc3ccccc3)cc2)cc1	28356973	CBDKOARLEFYQRQ-GOTSBHOMSA-N	465.550	3.272	0	1	JGAF	
O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCc1c[nH]cn1	28526104	FHPVJZFHHRUENR-UHFFFAOYSA-N	468.945	3.193	0	1	JGAF	
CN(Cc1ccc(Br)cc1F)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	28572371	IDPAIVFIHZFMIL-LJQANCHMSA-N	455.278	3.478	0	1	JGAF	
CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C)cc1c2C[n+]1ccccc1	29127069	VLFAGQPIPZFMKR-NDEPHWFRSA-N	468.533	3.114	0	1	JGAF	
CCCCNC(=O)[C@@H](c1cccc(OC)c1)N1C(=O)c2cc(OCCCC)ccc2NC(=O)[C@@H]1CO	45373917	JXBKGQISLHCHOR-BJKOFHAPSA-N	497.592	3.287	0	1	JGAF	
O=C(N[C@H]1CCN(C[C@@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1)C1CCCCC1	45386669	KKUBNYUYWBZFJR-LOSJGSFVSA-N	499.677	3.009	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)Cc2ccccc2OC)C1	82199419	PIWXYUUXLUFLOE-FCHUYYIVSA-N	484.593	3.358	0	1	JGAF	
CCN1C(=O)N(Cc2cc(Cl)ccc2F)C(=O)[C@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12	84708197	DAZYOSCHEYMKCE-NRFANRHFSA-N	480.279	3.243	0	1	JGAF	
COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@H]2CCCN2C(=O)[C@]1(O)[C@@H]3O	85766715	WEIYXEFMCIRZHC-OJUMFBKSSA-N	479.577	3.192	0	1	JGAF	in-man
CC(C)(NS(=O)(=O)c1cccc(OC2CCCC2)c1)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1	95563927	NIFXKYFIVQMAQZ-UHFFFAOYSA-N	483.590	3.120	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]21	95666046	OGKAQNPJNGQEKV-SFLYRZDNSA-N	495.551	3.375	0	1	JGAF	
COCC(=O)N1CC2(CCN(Cc3ccccc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	95865072	SDUQUVVGEYSDKT-XMMPIXPASA-N	477.605	3.243	0	1	JGAF	
C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3c(F)ccc(F)c3F)n[nH]c2C1(C)C	114182032	SSHJGFHGSRFPIV-STQMWFEESA-N	476.503	3.419	0	1	JGAF	
O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4nccc(N5CC(O)C5)n4)ccn23)c1	169704669	OBKSFILFHCAIRX-UHFFFAOYSA-N	483.454	3.323	0	1	JGAF	
CN(C)c1ccc(B(OC(=O)c2ncccc2O)c2ccc(N(C)C)c(Cl)c2)cc1Cl	195222908	VUVJFHLQWQPPIY-UHFFFAOYSA-N	458.154	3.189	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3c(Cl)c(Cl)cnc3[nH]2)cc1	586940666	ZOKXYXKWJWOAFX-AWEZNQCLSA-N	468.366	3.215	0	1	JGAF	
O=S(=O)(Nc1ccccc1-c1nc2cc3nc(O)[nH]c3cc2[nH]1)c1ccc2c(c1)OCCO2	586950458	WQBVVFHBJYBZAB-UHFFFAOYSA-N	463.475	3.384	0	1	JGAF	
O=C(O)[C@@H]1[C@H](c2nc3c(O)nc(O)nc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl	587010352	JIGSMUBPWHYEPT-UUCYGABNSA-N	494.933	3.394	0	1	JGAF	
Cc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4[C@]34CC(=O)c3cc(C)cc(N)c3O4)OC2=O)cc1	587400899	RMVOUKRUQRKSII-XPLBRSQRSA-N	480.517	3.493	0	1	JGAF	
COCO[C@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C[C@H]1O	1772636730	XAFWCCIFPPZXSN-MOPGFXCFSA-N	463.412	3.247	0	1	JGAF	
O=C(O)c1ccc(C(=O)N2CCC(NC(=O)c3cc(Br)c(Br)[nH]3)CC2)cc1	1772645114	QGULLYOASMJTHA-UHFFFAOYSA-N	499.159	3.273	0	1	JGAF	
NC(=O)c1ccc(-n2nc3c(c2C(=O)N2CCCCC2)C[C@H](NCCc2ccccc2)CC3)cc1	1857592143	OAPFEDKKCBUWMF-JOCHJYFZSA-N	471.605	3.287	0	1	JGAF	
O=C(Nc1ccccc1)N1C[C@H]2COCCN2C2(CN(Cc3ccc(OC(F)(F)F)cc3)C2)C1	2356289168	QWBRQKOZRLDAMZ-FQEVSTJZSA-N	476.499	3.388	0	1	JGAF	
COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4ccncc4)nc3[C@H](C)[C@@H]2[C@@H]1O	2356312314	OFOHXNCFAWWHGE-QHMXPWKVSA-N	486.638	3.242	0	1	JGAF	
CC(=C[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)C=CCCC=CC=C[C@H]1C	2356621104	OYOKHBHOTQDIPM-KWYTWIKJSA-N	457.567	3.342	0	1	JGAF	
CC(C)c1ccc(CC(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2ccc(F)cc2F)cc1	61898341	ACZFHFPVVCYOEL-JOCHJYFZSA-N	450.507	3.127	0	3	JGAF	
O=C1c2ccccc2[C@@H](c2nnnn2-c2ccc3c(c2)OCCO3)N1CCOc1ccccc1	95600499	WEIAIAFWAWBRQV-QHCPKHFHSA-N	455.474	3.058	0	3	JGAF	
COc1ccc(S[C@]2(C(=O)NCC(F)(F)F)CC(=O)N[C@@H]2c2ccc(OC)cc2)cc1	206024591	YRAGBJKZKBPYHY-UYAOXDASSA-N	454.470	3.474	0	3	JGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](NCCc1ccccc1F)CC1(CCN(C(C)=O)CC1)O2	788113	KUECTOQYUYXPAB-WIOPSUGQSA-N	497.611	3.363	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N2CCOCC2)c(OC)c1OC	4056087	FRKWLHPBQLXHHZ-QUCCMNQESA-N	460.914	3.316	0	1	JGAF	
CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1SC	4381795	PANASJAAKCKNPC-HQMSXXKGSA-N	471.623	3.127	0	1	JGAF	
CC(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3C[C@@H]2C[C@@H]2C)cc1	13554333	JRQFRWBMFDFEER-KXBFYZLASA-N	475.524	3.279	0	1	JGAF	
COc1ccc(CN2CCOc3ccc(CN4CCN(CCO)CC4)cc3C2)c2ccccc12	20203017	XFFOXRMVMZUMLF-UHFFFAOYSA-N	461.606	3.353	0	1	JGAF	
COc1ccccc1[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1N	27413168	GKAWRWZNESUGQH-YJBOKZPZSA-N	455.461	3.253	0	1	JGAF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CBr	29469411	NDZUDMFINCSTRL-FUFXRNRPSA-N	455.364	3.298	0	1	JGAF	
O=C(O[C@H]1CCOC1)N(Cc1ccccc1)CC(O)CN(Cc1ccccc1)C(=O)O[C@@H]1CCOC1	29550109	XQYXWHRZKVRCGT-QILAJZQNSA-N	498.576	3.203	0	1	JGAF	
COC(=O)[C@@H]1[C@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CC(OC)OC	36271222	CNNOGXRSIJEFTP-LISAXSMJSA-N	459.324	3.020	0	1	JGAF	
COc1cccc(-c2c(C(=O)N[n+]3c(C)cc(C)cc3C)[nH]c3ccc(S(N)(=O)=O)cc23)c1	40957059	UYUBFBWOFKSJPT-UHFFFAOYSA-O	465.555	3.088	0	1	JGAF	
O=C(Nc1ccnn1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C[C@@H]2C1	72179025	RFQRRILJVOXLPN-VSKRKVRLSA-N	470.533	3.299	0	1	JGAF	
Cc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OCCN(C)C)co1	82074623	BSBNDJOBHRKATL-QFIPXVFZSA-N	451.523	3.070	0	1	JGAF	
COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)C[C@H](C)N3)cc1	82206938	MMECQZOZVCHHEH-KRWDZBQOSA-N	470.529	3.424	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccnc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95680791	BQGUFPTYIISMOH-IECBHUPTSA-N	468.598	3.436	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)C1CCC1)[C@@H](C)CO2	95688707	FTTNYZAODGCOSV-HYFFOGBASA-N	459.587	3.168	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(CC2CCCCC2)C[C@@H]1C	95693815	DDFXZAACYDZOLE-XLNZFTOWSA-N	495.686	3.444	0	1	JGAF	
CC(C)(O)c1cn([C@H]2C[C@@H]3O[C@@H](CO)CC[C@@H]3O[C@@H]2CCc2ccc(-c3ccncc3)cc2)nn1	95796103	NSXDYFXLAOEDPJ-KJWQXZETSA-N	478.593	3.439	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1	95834992	SHCPZPIFVBYPHZ-YVHKJVDXSA-N	472.561	3.276	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3cccc(F)c3)O[C@H]1CO2	95889204	OSUAFHLYKYTXBE-RRPUWOKSSA-N	498.555	3.054	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@@H]1CO2	95892950	YBRLGVDHYMUGPQ-HYWXBTQMSA-N	494.592	3.476	0	1	JGAF	
CN1CCN(Cc2ccc(Nc3nc4cccc(-c5cccc(S(C)(=O)=O)c5)n4n3)cc2)CC1	96169613	HWLMPNHBWGLNCU-UHFFFAOYSA-N	476.606	3.291	0	1	JGAF	
Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1	98084761	ISZWADNAUKYADZ-UHFFFAOYSA-N	485.363	3.209	0	1	JGAF	
CC(C)(N)C(=O)N[C@@H]1C[C@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C	100014700	BTTNUZYJOSKFKX-NTOOTBGVSA-N	487.710	3.345	0	1	JGAF	
CC(C)(C)OC(=O)N1O[C@@H]2CC[C@@H]1C21CCN(c2ccc(N3C[C@H](CN)OC3=O)cc2F)CC1	102990379	PPLIFGHJAYECJA-PWIZWCRZSA-N	476.549	3.410	0	1	JGAF	
Cc1nn(-c2cc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c(Br)cc2F)c(=O)n1C(F)F	103172122	XDOGNLSUESEYQO-AOOOYVTPSA-N	473.249	3.319	0	1	JGAF	
CN(C)CC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cnc6ccccc6c5)nc4c32)CC1	118533214	JVIPNTALOSZTNW-UHFFFAOYSA-N	495.587	3.224	0	1	JGAF	
NC(=O)[C@H]1CCCN1CCOCC1[C@@H]2CN(c3ncnc4scc(-c5ccccc5)c34)C[C@@H]12	146444797	DKNPTUZVJGECMN-DBXWQHBBSA-N	463.607	3.007	0	1	JGAF	
CNC1=NC(=O)[C@@H]([C@H](C)c2cn(C(=O)OCC(C)(C)N3CCOCC3)c3ccccc23)S1	169320524	KRWIBQZUPLCLCL-DNVCBOLYSA-N	458.584	3.058	0	1	JGAF	
Cc1nc2cc(OC[C@H](O)CN3C[C@@H]4C[C@@H]3CN4CC(=O)Nc3c(C)cccc3C)ccc2s1	169360026	WEAYBQONKLARFX-QHAWAJNXSA-N	480.634	3.358	0	1	JGAF	
CCc1sc2c(NC(=O)C3(O)CC3)c(OC)nn2c1-c1c(OC)cc(COC)cc1OC	169685050	NKFLEHUEOAHIFI-UHFFFAOYSA-N	461.540	3.261	0	1	JGAF	
C[C@H]1C[C@H](N)CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)C1	169699508	JYVGBPLDRFXMJS-NWDGAFQWSA-N	461.542	3.220	0	1	JGAF	
CC(C)(O)CCCn1c(Cn2nc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21	206805964	XPHPTPUAKPYADB-UHFFFAOYSA-N	461.975	3.437	0	1	JGAF	
Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCc4[nH]ncc4C3)cc2F)cn1	212150929	LNXRVTXYTUXZSK-UHFFFAOYSA-N	450.499	3.002	0	1	JGAF	
Cc1cnc(Cl)c2[nH]c([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12	586934035	BGBQNAPXCOQTPI-OAHLLOKOSA-N	486.985	3.034	0	1	JGAF	
COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3ccc(NS(C)(=O)=O)cc3)nc2c1	586951300	WEJNQANYSOQKIH-UHFFFAOYSA-N	472.548	3.411	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc([C@H](N)N=O)cc3[nH]2)cc1	586952072	BLBUAJIEWNKANP-RBUKOAKNSA-N	488.570	3.139	0	1	JGAF	
Cc1ccc(S(=O)(=O)N2CCC(c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)CC2)cc1	586955859	XRIDCSVNZJYKON-UHFFFAOYSA-N	478.578	3.499	0	1	JGAF	
COc1cc2c(cc1OC)[C@@](C)(c1ccc(S(=O)(=O)NCCCN(C)C)cc1)N(C)[C@@H](C)C2	962569060	MCMBCGLPWFAMOO-AVRWGWEMSA-N	475.655	3.074	0	1	JGAF	
O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@H](c2cccc(OCCCN3CCOCC3)c2)N1	962630041	JHERYSGKSQPBKC-UGKGYDQZSA-N	480.483	3.375	0	1	JGAF	
COc1ccc([C@]2(CCCC(=O)O)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c(OC)c1OC	963229251	JPLUJVLOUUPRFW-IBVKSMDESA-N	480.517	3.358	0	1	JGAF	
COc1ccc2[nH]ccc(=Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c2c1	1772584746	LKTJFKKNHRXSGW-UHFFFAOYSA-N	471.565	3.132	0	1	JGAF	
C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4cnn(C5CCN(C)CC5)c4)nc32)c1	1772601440	KHOYQSYTAMJNTQ-UHFFFAOYSA-N	484.564	3.420	0	1	JGAF	
C[C@H](Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O)c1cnc(=N)[nH]c1	1857609113	KUXDEBTVSHJYQF-CJWZRXCZSA-N	469.292	3.302	0	1	JGAF	
CCCOc1ccc([C@H]2CN3C(=O)CN(CCCO)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OC	2138927	CUXDBYHCWYZZKM-PIIWDFAUSA-N	491.588	3.379	0	1	JGAF	biogenic
CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCN1CCOCC1	4152450	FNNJTVKRYXUBMR-GGAORHGYSA-N	475.948	3.418	0	1	JGAF	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N(C)[C@H](C(=O)O)C(C)C	5846811	BQVNTZFDEBONBA-HKBOAZHASA-N	491.629	3.173	0	1	JGAF	
COc1cc(N(C)CCCN(C)C)c2[nH]c(C(=O)Nc3ccc(N4CCOCC4)cc3)cc(=O)c2c1	28641905	HBCWMRWOZSFMJR-UHFFFAOYSA-N	493.608	3.014	0	1	JGAF	
Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)c1C	35489064	BEEPBTLTWKWOOS-PQTDTLSBSA-N	452.617	3.071	0	1	JGAF	
CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2nc3ccccc3n2C)c1	49113073	SHWXIBNHWAGZQI-UHFFFAOYSA-N	485.514	3.017	0	1	JGAF	
CCn1c(=O)c(N2CCC[C@H](C(=O)NCCCN3CCc4ccccc4C3)C2)nc2ccccc21	64926716	IXHVLVHBHRVTPK-QHCPKHFHSA-N	473.621	3.197	0	1	JGAF	
COc1cc(-c2nc(N3CCOCC3)ncc2C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc(OC)c1OC	82144299	OHZCRHOSCCDXBV-CALCHBBNSA-N	470.570	3.124	0	1	JGAF	
C[C@H]1CNc2c(NC(=O)CCc3cccnc3)c(=O)n(Cc3cccc4ccccc34)c(=O)n21	82212316	LHDLTFQNEXRDQH-KRWDZBQOSA-N	455.518	3.164	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@H]1C	95690875	UUOIXUNLVHGQEP-IEGUWTFLSA-N	488.629	3.349	0	1	JGAF	
COc1ccc(CN(C)C[C@H]2Oc3c(NC(=O)C4CC4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95847172	VIJZDRUSUSBDTQ-XHNVNVPESA-N	495.620	3.396	0	1	JGAF	
Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@@H]1CO	95908107	PLXQZJRBLQQGKU-ZTFGCOKTSA-N	485.368	3.335	0	1	JGAF	
CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCc3cccc(Br)c3)cc2)CC1	96172290	DQXZCSSVESGZKS-YADHBBJMSA-N	458.400	3.248	0	1	JGAF	
COc1cc([C@H]2CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)ccn1	101441587	KTQOBGHRYHVWCO-NBEIKUQISA-N	490.526	3.366	0	1	JGAF	
Cc1ccccc1[C@H]1CN(C)C[C@@H]1NC(=O)N1CCc2[nH]nc(-c3ccc4c(c3)CCO4)c2C1	145980545	ORSMWQIMBQWFDB-QPPBQGQZSA-N	457.578	3.486	0	1	JGAF	
COCCCN1CCN(C(=O)N2Cc3c(NC(=O)c4ccc(F)cc4F)n[nH]c3C2(C)C)[C@@H](C)C1	149161654	AGOYCFHGQIHAIM-HNNXBMFYSA-N	490.555	3.154	0	1	JGAF	
Cn1cc([C@H](NC(=O)N2CCc3cnc(NC4CCOCC4)nc3C2)c2ccc(Cl)c(F)c2)cn1	202116437	USHGBUFKEYRBAY-JOCHJYFZSA-N	499.978	3.451	0	1	JGAF	
C[C@@H](C(N)=O)c1ccccc1CCc1nc(Nc2cnn(C3CCNCC3)c2)ncc1Cl	211023387	FYMHFFRHIPSDGQ-OAHLLOKOSA-N	453.978	3.369	0	1	JGAF	
C[C@H]1CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@](C)(O)C1=O	253986909	LAJXCUNOQSHRJO-RZCQOUKSSA-N	495.572	3.089	0	1	JGAF	
CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CC[C@H](COCc3cccnc3)C2)CC1	261159244	QNOQYHLAZJXOOF-BVSLBCMMSA-N	498.653	3.216	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)[C@@H](O)c2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1	299880950	NDJDZKLYRYWUSO-KTDPBYDISA-N	498.557	3.277	0	1	JGAF	
CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc5c(cc4[nH]3)NC(=O)CO5)cc2)cc1	586945140	YJMKSSWSIOBBEX-UHFFFAOYSA-N	476.514	3.242	0	1	JGAF	
CCCS(=O)(=O)N1CCC(c2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)CC1	586955077	KMRNEHIDUSAMRE-UHFFFAOYSA-N	492.623	3.292	0	1	JGAF	
CCS(=O)(=O)c1ccc2nc([C@@H](N)c3cc(OC)c(OC)cc3Br)[nH]c2c1	586973963	AJHBNADGEMOMGT-KRWDZBQOSA-N	454.346	3.184	0	1	JGAF	
C[C@H](C(=O)N[C@@H]1C[C@@H]1C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3F)C2)cc1	1772582036	JLJMIJMPDKHDQR-XAMWDVODSA-N	472.561	3.051	0	1	JGAF	
CCC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(N[C@H]3CCOC3)nc2C1	1772632803	JRJLPTCUEBFMPA-KRWDZBQOSA-N	487.551	3.298	0	1	JGAF	
CCCCC[C@H](C)C[C@H](C)CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356524216	VFLYULAVOFVIAM-VEXPQRTESA-N	454.604	3.049	0	1	JGAF	
COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4CC(C)(C)C[C@@]4(O)C=C(CO)[C@]23O)c(C)c1Cl	2356587492	MTMJUSLUGGIJKC-SLIQWUCUSA-N	466.958	3.129	0	1	JGAF	
COc1cc(O)cc([C@@H]2O[C@H](c3ccc(OC)c(O)c3)[C@H](COC(C)=O)[C@H]2COC(C)=O)c1	2356602835	NECLHCKPSOSEPU-DVJXIFHOSA-N	460.479	3.286	0	1	JGAF	
C[C@@H](CO)[C@@H](O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356630130	CPKBPCHJXMSTOE-WCYFOBAOSA-N	452.676	3.353	0	1	JGAF	
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3C=C[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356815298	CPTGMLIRCHKJMU-BTPGTDDRSA-N	495.682	3.382	0	1	JGAF	
O=C(CCN(C(=O)O)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)NC1CCCCC1	5809860	MLROYCPTKWARHV-UHFFFAOYSA-N	473.551	3.447	0	1	JGAF	
CC(=O)O[C@@H]1[C@@H](C)CCC/C(C)=C/CC[C@@](C)(O)C(=O)C[C@@H]2[C@H]1OC(=O)[C@@]2(O)C[C@@H]1CCCO1	5924210	MSLHPYQRTZTNEH-ZLFTWIENSA-N	480.598	3.017	0	1	JGAF	
CC[C@@H]1CN2CC[C@@]3(OC(C)=O)C(=Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC	13473310	RJTCCQKAKCMBTR-XBULZMPJSA-N	456.539	3.363	0	1	JGAF	
COc1ccc(CCNC(=O)CCc2nc3ncccc3c(=O)n2Cc2ccccc2)cc1OC	20436037	QKDWHVJGJQKIFC-UHFFFAOYSA-N	472.545	3.149	0	1	JGAF	
CC(=O)NCC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C	27321811	OSXWQCSWNZWUDG-VYCLJVNGSA-N	486.678	3.460	0	1	JGAF	
CCCCCNC(=O)[C@H](CCc1ccccc1)NC(=O)CCNC(=O)OCCc1ccc(O)cc1	29206399	FVFGBGDPVJYDOR-DEOSSOPVSA-N	483.609	3.475	0	1	JGAF	
O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1CN1CCOCC1	40563713	NBCFKFUKUXVZQS-RUZDIDTESA-N	454.530	3.064	0	1	JGAF	
O=C(NC1CCC1)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1	71331515	NUOHMKURNGZBAH-JOCHJYFZSA-N	490.025	3.482	0	1	JGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCNCC1)c1csc(-c2ccc(Cl)cc2)n1	82080874	MHTIXYIKWHDUQR-IBGZPJMESA-N	454.983	3.236	0	1	JGAF	
Cc1ccc(NC(=O)c2cscn2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O	84652821	CKXJLNSNPZFRGR-UHFFFAOYSA-N	460.563	3.155	0	1	JGAF	
O=C1N=C(O)[C@](c2ccc(Oc3ccccc3)cc2)(N2CCC(CCO[N+](=O)[O-])CC2)C(=O)N1	84710892	SOYSLGSCAATJQA-UHFFFAOYSA-N	468.466	3.191	0	1	JGAF	
COC(=O)c1ccc2c(c1)c1nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c1c(=O)n2C	95558749	FPOLFSCTFRBBHI-QGZVFWFLSA-N	479.968	3.304	0	1	JGAF	
CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)OC[C@H](COc1ccc(C(=N)N)cc1)O2	95564490	TVKPLGVIMIGLSZ-QFIPXVFZSA-N	489.528	3.286	0	1	JGAF	
CC(C)NC[C@H](O)COc1ccc2c(c1)OCC(c1ccc(OC[C@H](O)CNC(C)C)cc1)=C2	95601205	CCWILEJQTIZJRW-RPWUZVMVSA-N	470.610	3.095	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C	95691395	OBNHYLURRDQSSE-BSRJHKFKSA-N	460.619	3.433	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccncc1)[C@@H](C)CO2	95693311	AICRRUIGWBNRBB-YDIMBITNSA-N	468.598	3.436	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)Cc1ccccc1	95700952	UYHVMFVJXJRMHG-WZOHSFFVSA-N	496.633	3.044	0	1	JGAF	
CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO	95898946	IMMALVOVYMCCKV-YYDVJCTNSA-N	495.617	3.321	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1	95899456	CNQYPUUXWXGXIM-YDOBTQPPSA-N	450.535	3.126	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCC4CC4)O[C@@H](CO)[C@@H]2O3)cc1	95901070	SRZDSTZFHOVQBI-IQKBUIRBSA-N	481.549	3.250	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccn1	95901368	NEIYJWUOHWDBGR-RXDHMRHRSA-N	494.592	3.237	0	1	JGAF	
C[C@@H]1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)NCCO)c3)nn3ccnc23)n1	207375201	XXFVZLCXZQEKMB-QGZVFWFLSA-N	457.538	3.246	0	1	JGAF	
CCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(=O)N2CCCC2)c2ncccc23)CC1	207535490	ZVUHRPULMOACBY-UHFFFAOYSA-N	455.603	3.320	0	1	JGAF	
CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(CCCCN4CCN(c5ccc(F)cc5)CC4)C(=O)[C@H]31)[C@H](C)C2	261093194	DWFZNIQAXOOQFI-PZIWFPJOSA-N	497.611	3.247	0	1	JGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@H](C)CC	299875732	DKEWCFUNFQHJQT-ZNLUXHQJSA-N	493.048	3.156	0	1	JGAF	
CS(=O)(=O)Nc1ccccc1Cc1nc2c(I)cnc(Cl)c2[nH]1	586949848	CSPYYQQAJHRJLR-UHFFFAOYSA-N	462.700	3.178	0	1	JGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Cl)c(F)cc2[nH]1	587045526	KRRJBUJGCGGWMJ-RNVRALISSA-N	497.040	3.368	0	1	JGAF	
Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1	587121098	SAFZNMNUWLPHCB-UHFFFAOYSA-N	465.745	3.401	0	1	JGAF	
COC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587423770	UYUNPCNITXEJRN-QRQCRPRQSA-N	474.391	3.166	0	1	JGAF	
CN1CCN(S(=O)(=O)c2ccc(-n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)cc2)CC1	587657965	GYGLPRRGZZQOOY-UHFFFAOYSA-N	496.539	3.267	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3nc(O)c(S(C)(=O)=O)cc32)N1	587846485	DQVBPIQTGAUTMY-GIGQVBGESA-N	455.349	3.206	0	1	JGAF	
O=C1CCC(=O)N1Oc1ccc(ON2C(=O)CCC2=O)n1CCCc1ccc(Cl)c(Cl)c1	587943137	NCQIAKPXPUMVNS-UHFFFAOYSA-N	480.304	3.313	0	1	JGAF	
COc1cccc2cc3c(nc12)[C@]1(NCC3)C(=O)Nc2ccc(I)cc21	963059359	QWMBRKWPZQQYTC-FQEVSTJZSA-N	457.271	3.189	0	1	JGAF	
COc1ccc2c(c1OC)[C@](C[C@@H](N)C(=O)O)(c1cccs1)N(C(=O)c1ccccc1N)CC2	963154745	MFHAZTGOWCDIBW-CJAUYULYSA-N	481.574	3.092	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2c(C(N)=O)c3n(c2C2CC2)CCN(C(=O)NC(C)(C)C)C3)c1	1772619391	HGYZSNULBFEQDN-UHFFFAOYSA-N	451.571	3.157	0	1	JGAF	
COC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1CNC(C)=O	1857534999	YCXXEZJERVDEHK-DYRZZGSRSA-N	476.614	3.475	0	1	JGAF	
Nc1c(C(=O)NCCc2cc(F)c(N3C[C@@H]4CC[C@H](C3)N4)cc2F)sc2ncc(F)cc12	1857576330	STOVFIMVSTZTMN-OKILXGFUSA-N	461.513	3.209	0	1	JGAF	
Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)[C@@H]4CCOC4=O)cc3)n2C)c(F)c1F	1857590418	LINASRGKZSPBOX-BFUOFWGJSA-N	476.501	3.345	0	1	JGAF	
COc1cc2nc(N3CCN(C)CC3)[nH]c(=NC3CCN(CC4CCCCC4)CC3)c2cc1OC	1857654970	LOFGHZCHWSTQLU-UHFFFAOYSA-N	482.673	3.277	0	1	JGAF	
C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](OS(=O)(=O)O)C[C@@H]1C[C@H]3O	2356810028	AUVYDCOKXDDYKR-HMDNFEGGSA-N	488.643	3.276	0	1	JGAF	
COc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1Cl	6577391	RNOJDPLDTGREHK-GOSISDBHSA-N	463.943	3.025	0	3	JGAF	
C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2)CCN1C(=O)CCc1ccc(Cl)cc1Cl	61902313	JABAYEJNCSGIFN-FQEVSTJZSA-N	455.363	3.422	0	3	JGAF	
COc1ccc(S(=O)(=O)N2C[C@H]3CON(C)[C@H]3C[C@H]2c2cccc(Br)c2)cc1	61942659	ZUTSQAKNHQVMJT-YSSFQJQWSA-N	467.385	3.455	0	3	JGAF	
C[C@H]1CNC(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C5=N[C@@H](C)CN5)cc4)c(N)c3)cc2)=N1	1694047	VEWNADUEXBCCOQ-IRXDYDNUSA-N	495.587	3.250	0	1	JGAF	
O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1ccc(I)cc1	13602959	MHBGDNWDRYOZPX-PZJWPPBQSA-N	463.315	3.165	0	1	JGAF	
OCCN1CCN(c2nc(Nc3ccc(F)c(F)c3)nc(Nc3ccc(F)c(F)c3)n2)CC1	28571059	ZYWXNFFXBKUSNU-UHFFFAOYSA-N	463.439	3.030	0	1	JGAF	
CCCCCCN(CCCCCSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C)C(=O)NC(C)C	29415852	PQSRBWOBXUDLIV-UHFFFAOYSA-N	466.652	3.223	0	1	JGAF	
COc1cc(Nc2ncc3ccn(-c4cccc(Cc5nnn[nH]5)c4)c3n2)cc(OC)c1OC	36348838	HLAUEPWVFQFKPR-UHFFFAOYSA-N	458.482	3.294	0	1	JGAF	
CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccccc3OC)[C@H](O)CC[C@@H]2[C@]1(C)CO	43553877	XWWIGRASTHLSEL-FPKYGESCSA-N	490.641	3.392	0	1	JGAF	biogenic
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C)C(=O)O)cs1	82070544	JSVVIKJZAVZENA-AWEZNQCLSA-N	454.508	3.403	0	1	JGAF	
CN(C)CCOCCOC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1	82081520	KRQGPXMHPPYKJU-QGZVFWFLSA-N	466.003	3.437	0	1	JGAF	
CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@H](O)CN2c2nc(-c3cc4ccccc4o3)cs2)CC1	82194972	ZWJRIQVTYGDAIM-HKUYNNGSSA-N	484.578	3.233	0	1	JGAF	
Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)CCCF)c3F)csc12	84669769	DFIVZWWMRMZVLA-UHFFFAOYSA-N	461.903	3.420	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccncc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95688567	MWXNSOOKWBVWAA-STSQHVNTSA-N	482.581	3.077	0	1	JGAF	
CCCNC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)CCC)ccc2OC[C@H]1C	95692630	RUFIKNIWNRYTLQ-SVMVAKDDSA-N	476.618	3.351	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2cccnc2)[C@@H](CO)N3)c1	95878440	ILKQXIGZNGVEOV-GPUOULLFSA-N	456.546	3.440	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccc(F)c1	95901696	OPNBGVGHIKRRPP-YTAKYCMFSA-N	468.525	3.265	0	1	JGAF	
CN[C@@H]1CCN(c2ccc(-c3nc(=O)n(CCOC)c4c3oc3ccc(Cl)cc34)cn2)C1	96909982	WOWSXZRUZKYESF-MRXNPFEDSA-N	453.930	3.303	0	1	JGAF	
CC(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(OCc4ncon4)cccc32)C(=O)N1Cc1ccccc1	100424977	KHMMDJTWRSMDGH-NRFANRHFSA-N	494.529	3.019	0	1	JGAF	
C[C@H](Nc1cccc(F)c1)c1cc(C(=O)NCCN(C)C)cc2c(=O)cc(N3CCOCC3)oc12	116739217	XUGMSUMJKZTWAC-KRWDZBQOSA-N	482.556	3.233	0	1	JGAF	
Cc1ncc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@H](N)CC3)[nH]1	142294088	XGVWQSKYDGYOQS-FGZHOGPDSA-N	475.014	3.329	0	1	JGAF	
CC(=O)N(C)Cc1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1	142404202	GJTQKPXGFDEVIF-OALUTQOASA-N	490.608	3.120	0	1	JGAF	
CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(CN5CCOCC5)cc4)nc23)cc1	148220716	SAAXJKHETSFHLN-UHFFFAOYSA-N	463.563	3.376	0	1	JGAF	
COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(CO)cc4)c3c(=O)[nH]2)c1	202719424	VLLLXGJPGWTEHU-UHFFFAOYSA-N	465.531	3.132	0	1	JGAF	
C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccccc2OC(F)(F)F)no1	221669210	LFBAMBIMRLLLJV-NQBHXWOUSA-N	480.403	3.304	0	1	JGAF	
C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(F)c(OC(F)(F)F)c2)no1	221669748	NVQKTZLJBNQZPU-GIPNMCIBSA-N	498.393	3.443	0	1	JGAF	
Cc1ncncc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)ccc1N1C[C@H](O)[C@@H](O)C1	224418475	ONRMFYUOFYAZHW-SFTDATJTSA-N	490.894	3.414	0	1	JGAF	
COc1cc([C@@]2(C(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC	587806960	KXNRJALEGMLEAQ-CFMSYZGJSA-N	454.292	3.476	0	1	JGAF	
C[C@H](C(=O)NC1COC1)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1	1772615665	QWBDOZOIMMJDIX-SGXKBVARSA-N	473.520	3.392	0	1	JGAF	
CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](O)[C@H](OC(=O)C=C(C)CC(=O)O)C[C@H](C)[C@@H]2[C@@]1(C)C(=O)CCO	2356537365	PRBYUWKAOZFGIV-KPLDOOLFSA-N	450.572	3.142	0	1	JGAF	
COc1cc(CCC(=O)[C@H](O)C(=O)CCCC2CCCCC2)cc(CC2=CCNC(N)=C2)c1O	2356836438	LANXXWAOJHGHKF-HHHXNRCGSA-N	470.610	3.455	0	1	JGAF	
O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1Cc2ccccc2C1=O)OCc1ccccc1	5957054	PAERWINHNYSKGS-RPWUZVMVSA-N	486.524	3.339	0	1	JGAF	
C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(F)(F)F)cc3)[C@H]12	13527862	MUKSNMPSLGQSBW-ZQEOTTOMSA-N	492.498	3.086	0	1	JGAF	
N=C(N)c1ccc2[nH]c(-c3cc([C@H](CC(=O)O)C(=O)O)cc(-c4ccccc4CO)c3O)nc2c1	14957058	BUBSNNUJBMVCTO-INIZCTEOSA-N	474.473	3.022	0	1	JGAF	
C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1	14972000	MCMLWTOYLYDICJ-YJBOKZPZSA-N	474.524	3.348	0	1	JGAF	
COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N[C@H](CCSC)C(=O)O)ccc23)cc1	15955357	NBEFBTOCGAUADP-LJQANCHMSA-N	471.531	3.478	0	1	JGAF	biogenic
CC(C)[C@H](NC(=O)OCc1ccccc1)[P@@](=O)(O)O[C@H](C(=O)O)c1cccc(CN)c1	16052375	RTFGEFWZCFCODU-RBUKOAKNSA-N	450.428	3.382	0	1	JGAF	in-vivo
CN1CCCC[C@H]1C(=O)N1CCC(Oc2cccc(CN3CCN(c4ccccn4)CC3)c2)CC1	20207213	NEVUAAONODTDGZ-SANMLTNESA-N	477.653	3.258	0	1	JGAF	
CC[C@@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3cccc(OC)c3)c(=O)[nH]c2c1	28641145	HFWSMQCFOHBEMG-OAQYLSRUSA-N	478.593	3.131	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)[C@H](CC(=O)N2CCCCC2)c2cc3ccccc3nc2-1	29395986	LQUNEJBFXKXHQX-ZBLYBZFDSA-N	473.529	3.023	0	1	JGAF	
O=C1NCCCc2[nH]c3c(ccc4cnc(-c5cncc(OCCN6CCOCC6)c5)cc43)c21	72109098	CVHRTBVPRJVKQP-UHFFFAOYSA-N	457.534	3.165	0	1	JGAF	
O=C(Cc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc2c(c1)OCCO2	73196441	GLHHHDRCGNLMPY-UHFFFAOYSA-N	452.532	3.160	0	1	JGAF	
COc1cc(/C=C2\NC(=O)[C@@H]3Cc4c(OC)c(C)c(OC)c(OC)c4[C@H]2N3C)c(OC)c(C)c1OC	73402548	AIYZHTPXACEKKY-GBQQKYESSA-N	498.576	3.424	0	1	JGAF	
O=C(CCC1CCCC1)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@H](Cc1ccccc1)N2	82205586	FAPUNDMHAVHZIT-QFIPXVFZSA-N	473.577	3.399	0	1	JGAF	
CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@@H]4CNC[C@@H]4C3)c2c1Cl	95592922	JUSGEGDXCGGFBM-TXEJJXNPSA-N	452.975	3.319	0	1	JGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(F)cc2)O1)NCc1ccccc1Cl	95600988	XAUNYBFVYROVKE-SCDRESIJSA-N	476.976	3.295	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)c2ccccn2)C[C@@H]1C	95692280	ICZJHRYDJKYLQD-RHGYRFJNSA-N	494.592	3.077	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95703443	CZTPXHMWXQRNRF-SAJQAEPXSA-N	451.567	3.341	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95730715	UDSHYHUEGCAODY-KGVIQGDOSA-N	479.643	3.074	0	1	JGAF	
CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95846991	DGSOXKKLHVIDDH-SMOZNVCYSA-N	492.661	3.231	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)C(=O)Nc1ccccc1	95861810	NTEVSKAXALQJHX-RHGYRFJNSA-N	494.592	3.419	0	1	JGAF	
CCCN1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1cccc(OC)c1	95879343	RWHSQHSJTFNZBY-VHCQPULKSA-N	477.605	3.114	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@@H]21	95893057	IKDLIQCVPGJRSQ-HHXXYDBFSA-N	483.487	3.017	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1	95899396	SOFODFVVHKCIKE-FVSDWULHSA-N	457.571	3.194	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@@H]1O2)c1ccc2c(c1)OCO2	95899766	MXUISHYECRQNCZ-DCCOOJGFSA-N	494.544	3.065	0	1	JGAF	
COc1cccc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@H]3c2ccc(-c3ccccc3OC)cc2)c1	100093884	DYNJYEWXFGWBJZ-FVRPBGSPSA-N	450.560	3.499	0	1	JGAF	
C[C@@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)nc3n21	147162066	NQFYAANUFXRFNE-MRXNPFEDSA-N	459.554	3.285	0	1	JGAF	
CC(C)n1nc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2ccc(C(N)=O)cc21	149744212	XAXFITZHYKUZII-UHFFFAOYSA-N	491.548	3.406	0	1	JGAF	
CC(=O)N[C@@H]1CCN(c2ncnc3c2c(-c2cnn(C)c2-c2ccc(C4CC4)cc2)nn3C)C1	169706103	KXTQDIRPRIGFAZ-LJQANCHMSA-N	456.554	3.023	0	1	JGAF	
CC(CO)(CO)n1cc(C(=O)c2cncc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2cncnc21	169707821	XDCGZWQFRVSKDR-UHFFFAOYSA-N	499.449	3.028	0	1	JGAF	
COc1cc([C@H]2Oc3cc(-c4oc5cc(O)cc(=O)c-5c(O)c4O)ccc3O[C@@H]2CO)ccc1O	169716270	LFTHENPBYWXXAI-HYBUGGRVSA-N	480.425	3.116	0	1	JGAF	
COC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@H]1c1cccc(NC(=O)NCCCN2CCCCC2)c1	169717214	MAJXEQPTAVXRPC-JTHBVZDNSA-N	484.597	3.478	0	1	JGAF	
COc1cc(C(=O)N2CC[C@H]2c2nc(-c3cccc(F)c3OC)no2)c(-n2nccn2)cc1C	218145084	HQHRHVVXQYRDCR-KRWDZBQOSA-N	464.457	3.369	0	1	JGAF	
CNC(=O)CN1Cc2ccccc2N(C2CCN([C@@H]3CC[C@H]4CCCC[C@H]4C3)CC2)S1(=O)=O	253952101	XSGXITVXIZLDNN-ZRCGQRJVSA-N	474.671	3.123	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)c(OC)c1	299885538	VPXOYUDVXNVXEB-AXISIGTESA-N	467.566	3.281	0	1	JGAF	
O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2c(S)nc(S)nc2[nH]1	587109060	RKMBASFYMPXUJK-SECBINFHSA-N	461.516	3.475	0	1	JGAF	
COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCc1nnnn1C	587756401	DIHCLNJCNZRGHJ-YBTHPKLGSA-N	462.323	3.323	0	1	JGAF	
CCOC(=O)[C@@H]1C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)[C@H](C(=O)OCC)CC1=O	587800424	WYBCGDAKVKXOSB-FFKKGALMSA-N	470.335	3.039	0	1	JGAF	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587842109	DCNOQLPKXCWEOC-GFGOEQTCSA-N	456.381	3.385	0	1	JGAF	
O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c12	587970255	DPFOTEMFVDFAFD-KBPBESRZSA-N	451.332	3.472	0	1	JGAF	
COc1cnc2ccc(=O)n(CCN3CCN(C(=S)Nc4ccc(Cl)cc4)CC3)c2c1	653793877	JHIAAASMABSHJU-UHFFFAOYSA-N	457.987	3.073	0	1	JGAF	
O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1C[C@H]2CNCCN2C1=O	1772587205	ZXMXTZDPRLMPAV-OAHLLOKOSA-N	457.412	3.291	0	1	JGAF	
COc1cc(C(=O)NCc2nc(C(=O)NC3CCC(F)(F)CC3)cs2)cc(OC)c1OC	1772602694	SXJZZDJSNAYYIT-UHFFFAOYSA-N	469.510	3.407	0	1	JGAF	
CNC(=N)N[C@](C)(CCCC(=O)CC(=O)CCc1ccc(O)c(OC)c1)Cc1ccc(O)cc1	2356679092	FZVGPPPFHQXHQM-AREMUKBSSA-N	469.582	3.483	0	1	JGAF	
CC(=O)[C@](O)(C(C)C)[C@@H]1O[C@H](O)[C@@H]2[C@@H]1O[C@@H]1C=C3C4=C(CC[C@]35C[C@@]215)[C@]1(C)CC[C@@H](O)C[C@@H]1CC4	2356708255	HZNJIGPIWMRGKV-RYBHANRNSA-N	484.633	3.431	0	1	JGAF	
CNCC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(C=Cc4ccc(C(C)(C)C)cc4)cc3C(=O)N2C1	2356817844	DNVGLDJFLJSFLY-REWPJTCUSA-N	460.578	3.025	0	1	JGAF	
CCOC(=O)[C@@H]1ON2O[C@H](O[C@@H]3CCCC3(c3ccccc3)c3ccccc3)C[C@H]3OC(=O)[C@@H]1[C@H]32	6002016	HLZJVFBGLRFUNF-QMOXEECBSA-N	479.529	3.292	0	1	JGAF	
COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)N(C(=O)c1ccc(C)cc1)N[C@H]2c1ccccc1F	8690946	RCDOLZWERHGXIU-VABKMULXSA-N	459.477	3.403	0	1	JGAF	
O=C(CCc1nc2ncccc2c(=O)n1Cc1ccccc1)N1CCN(c2ccccc2)CC1	9407562	ITNXYEVSLNTJDH-UHFFFAOYSA-N	453.546	3.121	0	1	JGAF	
CCN(CC)C(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1Cl)C1CCCCC1	13780840	OQSSNFYWAFZEHG-LADGPHEKSA-N	491.076	3.354	0	1	JGAF	
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1ccc(Cl)cc1)O2	14966391	HOBWYNFQYPRIDL-RUZDIDTESA-N	494.983	3.301	0	1	JGAF	
CCC[C@@]1(C(=O)OCC)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21	19502030	WJGZXCDXWQBGNK-AVJFOWIRSA-N	466.534	3.256	0	1	JGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)c4ccccc4)CC3)c(F)c21	26468034	GHBPWICREFXPCP-UHFFFAOYSA-N	455.461	3.003	0	1	JGAF	
NC(=O)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1	27993460	GKZBFLPYHBVNAH-RUZDIDTESA-N	482.028	3.248	0	1	JGAF	
COCCNC(=O)C[C@@H]1c2nc(NCc3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43553614	CXXSBVCFSLFARA-JANYQERESA-N	487.666	3.323	0	1	JGAF	biogenic
CCN(CC)Cc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F	64549397	MEXAIEAJJBGPIW-UHFFFAOYSA-N	457.522	3.422	0	1	JGAF	
CCc1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cccc(OC)c2OC)cs1	82069007	DGDZVJXYJJSHRA-GOSISDBHSA-N	453.564	3.380	0	1	JGAF	
CCOC(=O)CN1CCN(c2nc(NCCC(C)(C)C)c3cc(OC)c(OC)cc3n2)CC1	82128885	VNGDLIBPSIREKU-UHFFFAOYSA-N	459.591	3.180	0	1	JGAF	
COc1cc(CC2([C@@H](C[C@@H](CCC[C@H](C)O)OC(C)=O)OC(C)=O)CCNCC2)ccc1O	85596832	RYXYXJBMLQBBRW-XVWGUNQUSA-N	465.587	3.118	0	1	JGAF	biogenic,in-vitro
Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	95701745	DKAYKVYVRAVKTF-YDIMBITNSA-N	486.634	3.299	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccccc3)O[C@@H]1CO2	95888426	NKUSEJOADMVQCK-KAGYGMCKSA-N	466.538	3.237	0	1	JGAF	
Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)c(F)c2)n1	100098010	XEDIKHZCAARASU-FZNQNYSPSA-N	470.480	3.143	0	1	JGAF	
COc1ccccc1N1CCN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C(C)(C)C)CC1	100894156	ZLCYVEAZTMESGW-UHFFFAOYSA-N	450.539	3.372	0	1	JGAF	
CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)c2c(nn(-c3ccccc3)c2O)C[C@@]1(O)OCC	102958879	QBHKFWZGMORRNO-UWDQQESISA-N	452.507	3.179	0	1	JGAF	
O=C(OCc1ccccc1)N1CCN(C(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)CC1	146351265	GZRZVZKVXVUEDP-UHFFFAOYSA-N	486.519	3.420	0	1	JGAF	
C[C@H](CO)Nc1ncc2ccc(C(=O)N[C@@H](c3ccc(Cl)c(F)c3)c3cnn(C)c3)cc2n1	212341437	KJYWWRQXFYFUCA-ASSNKEHSSA-N	468.920	3.468	0	1	JGAF	
COC(=O)[C@]1(c2ccc(OC)cc2)N[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21	263612846	YPDMOUDXMDKCDH-CBUXHAPBSA-N	486.524	3.222	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C	299886292	WYKANLZKZDJSEW-CYXNTTPDSA-N	496.648	3.380	0	1	JGAF	
COc1ccccc1N1CCN(CCCCN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)CC1	474603318	BUVAGKGIBHOSMY-HHHXNRCGSA-N	462.594	3.381	0	1	JGAF	
Cn1nc(-c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)c(I)c1C(=O)O	587181556	VAVVXNUBGXNGSY-UHFFFAOYSA-N	474.262	3.098	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCC(=O)N3CCOCC3)cc2)N1	587763890	AIRKVHRCVHQDMS-RCDICMHDSA-N	463.347	3.449	0	1	JGAF	
O=C(O)COC1CCN(CCN(C(=O)c2ccccc2)c2ccc(N3CCCC3)cc2)CC1	653715450	HQSVURNBXQQEBD-UHFFFAOYSA-N	451.567	3.499	0	1	JGAF	
CC[C@@H]1C=C(C(=O)N[C@]2(C(=O)O)C[C@@H]2CC)[C@@H]2CC[C@@]3(N[C@H](C(=O)O)Cc4ccc(O)c(C)c43)[C@H]2C1	963492877	TVFDSPXAKKGPRM-NFFDUPOYSA-N	496.604	3.247	0	1	JGAF	
COc1cc2c(cc1OC)[C@]1(CC(=O)C[C@@H](C(=O)O)C1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963777827	QCRMVIDQESGRPZ-JWIGPWBQSA-N	490.512	3.102	0	1	JGAF	
C[C@H]1CN(C(=O)Nc2nc3ccc(F)cc3s2)CCN1c1ncc([C@@H](O)[C@@H](C)O)cc1F	1772642654	MYIGAOZXGCVABA-IUUKEHGRSA-N	463.510	3.126	0	1	JGAF	
O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1cccs1)C2	1857548397	FYMSRNVGXAVFQT-HXUWFJFHSA-N	481.643	3.157	0	1	JGAF	
NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Cl)nc(=Nc3ccc(Cl)c(Cl)c3)[nH]2)cc1	1857600743	PBGUTRFSSRMELI-UHFFFAOYSA-N	488.744	3.289	0	1	JGAF	
Cc1ccc(C)c(N2CCN(C(=O)[C@H](C)S(=O)(=O)c3ccc(C(F)(F)F)cn3)CC2)c1	1857617293	UBOJLFJSGYHHQS-INIZCTEOSA-N	455.502	3.228	0	1	JGAF	
COc1ccc2c(c1)CCN(C(=O)/C=C/C(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1	1857638949	HZWNTEIKOIMAGC-VQKOGROQSA-N	488.563	3.224	0	1	JGAF	
CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc([C@H](C)CC)cc1	1857649723	GGCWVKNRVMEGET-MRXNPFEDSA-N	455.559	3.155	0	1	JGAF	
Cc1ccc(N2CCCN(Cc3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)C2=O)cc1Cl	1857756488	RGAAYOOQOATZEL-NRFANRHFSA-N	480.952	3.242	0	1	JGAF	
CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2nnc(-c3ccccc3F)o2)C1	1911584364	JMODMXNTOJTCLH-IBGZPJMESA-N	455.490	3.416	0	1	JGAF	
OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@@H](NCc2ccc(Cl)cc2)C[C@H]1O	2356294096	OBALOADZUUPQJX-NEWJYFPISA-N	453.970	3.399	0	1	JGAF	
CN(Cc1ccccc1)Cc1cc(C[C@@H]2CC[C@@H](O)[C@H](CNC(=O)NC3CCCCC3)O2)no1	2356301935	IFCLNVGWWYNZIN-CAOCKLPOSA-N	470.614	3.390	0	1	JGAF	
CC(C)(CC(=O)O)CC(=O)N[C@@H]1C[C@@H]2C(=O)Nc3ccc(C=Cc4ccccc4)cc3C(=O)N2C1	2356341320	LODYMHUZKDXWBV-DENIHFKCSA-N	475.545	3.399	0	1	JGAF	
Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3cccc(Cl)c3)CC2)cc1	8680062	IPCOAKCZQBNKAB-UHFFFAOYSA-N	465.959	3.120	0	3	JGAF	
O=C(NCC(=O)N(C[C@@H]1CCCO1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1)c1ccco1	13150799	DKDFQMCMMWNQSO-XUZZJYLKSA-N	467.566	3.207	0	3	JGAF	
COc1ccc(OC)c([C@@H]2C[C@@H](c3ccc(I)cc3)Nc3nnnn32)c1	2916454	DDOOLFRGHOJEHV-HOTGVXAUSA-N	463.279	3.441	0	1	JGAF	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC3CCN(C)CC3)c3ccccc32)c2ccccc12	3816874	QZDCJSLBKRIGNF-JOCHJYFZSA-N	479.602	3.351	0	1	JGAF	
CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	12498114	QPLCUYBZYCANQF-IMIIHFCZSA-N	464.518	3.147	0	1	JGAF	
COC(=O)c1ccc(CN([C@H](Cc2cccs2)C(=O)O)S(=O)(=O)c2ccc(OC)cc2)cc1	13440873	KIMUGTKRDRMONO-OAQYLSRUSA-N	489.571	3.430	0	1	JGAF	
CN1CCN(c2ccc(Nc3ncc4ccn(-c5cccc(S(C)(=O)=O)c5)c4n3)cc2)CC1	14954877	PMKNWNBABNJCEO-UHFFFAOYSA-N	462.579	3.319	0	1	JGAF	
CC1(C)C=CN2C(=O)[C@@H]3C[C@]4(O)c5ccccc5N[C@H]4N3C(=O)C2=Cc2c1[nH]c1ccccc21	18068737	CTRNZLRKISVIAG-NOOLENRPSA-N	452.514	3.396	0	1	JGAF	biogenic
COC(=O)[C@H](O)[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O	39560204	XEHMUYDSKXRHFC-POLOUJCESA-N	484.545	3.335	0	1	JGAF	
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C	40414045	TVSPQMWSLDYCDT-GMAHTHKFSA-N	493.560	3.436	0	1	JGAF	
C[C@@H]1[C@H](N(C)C(=O)N(C)c2ccc(I)cc2)C(=O)N(c2ccccc2)N1C	40565625	FDOSFXRABIYUOG-KDOFPFPSSA-N	478.334	3.430	0	1	JGAF	
CCOc1ccc(S(=O)(=O)N(Cc2ccc(-c3nnn[nH]3)cc2)Cc2ccccn2)cc1	49037454	FWFVZXNFBPSPRI-UHFFFAOYSA-N	450.524	3.052	0	1	JGAF	
CCCn1c(=O)nc(O)c2[nH]c(-c3ccc(OCC(=O)N4CCc5ccccc5C4)cc3)cc21	53294070	QFLDWTGVWDWBOE-UHFFFAOYSA-N	458.518	3.471	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1	64622679	SNCOENIEQCFFEY-OYDLWJJNSA-N	478.637	3.022	0	1	JGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OC)co2)cc1	82071206	KPUNFIFYJWIKFW-HXUWFJFHSA-N	477.583	3.399	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@@H](C)N(C)C[C@@H]1C	95688146	GQIOCIZGVGBONP-YYDVJCTNSA-N	489.638	3.232	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1cncnc1)[C@@H](C)CO2	95688737	LZTQTXILMDYHIK-YDIMBITNSA-N	498.628	3.014	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccc2c(c1)OCO2)CC31CCN(C(C)=O)CC1	95868427	WDPFTUIOVZMWRN-HSZRJFAPSA-N	491.588	3.345	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@H]1O2)c1ccc2c(c1)OCO2	95899765	MXUISHYECRQNCZ-ODQDCYGBSA-N	494.544	3.065	0	1	JGAF	
C[C@@H](NC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1	95901668	ISBRQPNQXSURAN-QEJRMIRFSA-N	494.588	3.314	0	1	JGAF	
CNc1nc2ccc(F)cc2n1-c1nc(N2CCOC[C@H]2C)cc(C(C)(C)[S@@](C)(=N)=O)n1	96174416	PSIPSQLSHTYKJT-FZAOIFNZSA-N	461.567	3.133	0	1	JGAF	
Cc1nc(-c2ccccc2)sc1C(=O)[C@H]1C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1	100276508	OVFJVHFMUYOWPR-SFTDATJTSA-N	493.585	3.385	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2cccc([C@@H](CN)Cc3cccc(C(F)(F)F)c3)c2)c1	114735561	NSHUYSXZUJRBBM-GOSISDBHSA-N	482.528	3.081	0	1	JGAF	
CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CC[C@H](c3ccccn3)C2)CC1	117607251	JAAQWLZNQLJPCN-GBESFXJTSA-N	454.600	3.167	0	1	JGAF	
Nc1nc(NCCNc2ncc(CO)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]	146268581	IFAJOPBTQBTGTG-UHFFFAOYSA-N	450.286	3.352	0	1	JGAF	
CN1C(N)=N[C@](C)(c2sc3c(-c4ccc([C@@H]5CC(=O)N5)cc4)cccc3c2F)CS1(=O)=O	219626271	XEVRRLFIUKBQIP-AOMKIAJQSA-N	472.567	3.074	0	1	JGAF	
CO[C@H]1COC(=O)CC=C[C@H](C)[C@@H](OC)COC(=O)[C@H](Cc2ccccc2)NC(=O)CC=C[C@@H]1C	253978889	WBLGUPWFEQAHGH-HPGPFUFHSA-N	487.593	3.009	0	1	JGAF	
COc1cc2nc(C)n(-c3ccccc3Cn3cc(-c4ccccn4)nn3)c(=O)c2cc1OC	299865777	UMWUFWZMTJJLGU-UHFFFAOYSA-N	454.490	3.413	0	1	JGAF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1	299874213	AZJUYVQOURLJLL-YTELSTPPSA-N	459.495	3.426	0	1	JGAF	
COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=C[C@H]4CN(CC(=O)N5CC(O)C5)C[C@H]4C3)cc12	473179596	XJAQHVGZOWIIMV-JKSUJKDBSA-N	480.515	3.055	0	1	JGAF	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(F)cc(C(F)(F)F)c4[nH]3)CC2)CC1	586956120	VNXQVZKVLICNSQ-UHFFFAOYSA-N	491.511	3.034	0	1	JGAF	
CCCn1cnc2c1c(=O)n(CCCC[C@@]1(C)c3cc(OC)c(OC)cc3C[C@H](C)N1C)c(=O)n2C	962570800	NTPFUWWSEZQQJK-MYUZEXMDSA-N	497.640	3.286	0	1	JGAF	
COc1cc(NC(=O)C[C@@]2(C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc(OC)c1	962976681	NUCIQZMUTTUFED-IIBYNOLFSA-N	454.857	3.478	0	1	JGAF	
COc1cc2c(cc1OC)[C@]1(C[C@@H]3CNC(=O)C[C@@H]3C1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963774088	DSOHFXVLLZXUPL-AYEUKFJJSA-N	487.556	3.194	0	1	JGAF	
C[C@@H](C(=O)Nc1cccnc1)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1	1772635566	FWBJEJDXSQGRCX-OXQOHEQNSA-N	450.518	3.477	0	1	JGAF	
NC(=O)c1cc(Cl)c2c(Cl)c(I)n([C@H]3CN4CCC3CC4)c2n1	1772637127	YEGXHTKFBQFSNF-JTQLQIEISA-N	465.122	3.313	0	1	JGAF	
CC[C@H](C)[C@@H]1NCCCCCCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O	1772641549	RDONEVHLXOBAHH-DVKRWUGUSA-N	472.674	3.036	0	1	JGAF	
CC[C@@H](C1=Nc2ccccc2S(=O)(=O)N1c1ccc(F)cc1)n1cnc2c(N)ncnc21	1857611367	SMKQEYQYYIACKV-INIZCTEOSA-N	451.487	3.438	0	1	JGAF	
CC(F)(F)c1cncc(-c2nc(=N[C@H]3CCC(F)(F)C3)[nH]c(=N[C@H]3CCC(F)(F)C3)[nH]2)n1	1857653062	HZKDADBLQPSIOY-QWRGUYRKSA-N	461.414	3.484	0	1	JGAF	
CC[C@]1(C)C[C@H](OC(=O)CSc2nc(=N)[nH][nH]2)[C@@]2(C)CC[C@H](C)[C@@]3(CCC(=O)[C@H]23)[C@@H](C)[C@H]1O	2356427306	VUSKAKFAMMEXDX-DTISOCCRSA-N	478.659	3.440	0	1	JGAF	
CO[C@H](CC[C@H](C)[C@H](OC(=O)C[C@H](O)[C@H](C)O)[C@@H](C)C(=O)O)c1cc(O)ccc1Br	2356694321	ZMDNPAXGEYVRDA-XLSMXHOXSA-N	491.375	3.023	0	1	JGAF	
COc1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)CCCC(=O)O)nc(C)n2)cc1OC	2356842615	MWQIOIIHHFFMOJ-DFQSSKMNSA-N	482.581	3.018	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1	788800	GXMVNNBAGJHROS-XMPNZGPPSA-N	471.598	3.265	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C	4381816	RUIYUMXARXRRHC-JAXLGGSGSA-N	471.623	3.127	0	1	JGAF	
CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Br)cc2C(=O)O)c1	13177623	NFJLRAOTHHGGDY-UHFFFAOYSA-N	455.330	3.430	0	1	JGAF	
O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2ccccc2)c1	13803203	URUQCDJWYNLAGR-RCZVLFRGSA-N	492.620	3.399	0	1	JGAF	
Cc1ccc(S(=O)(=O)NN[C@@H]2Oc3cc4c(cc3[C@H](c3ccccc3O)[C@@H]2C)OCO4)cc1	17252803	PLWJNYSOUXYBJD-KVFOXVCZSA-N	468.531	3.399	0	1	JGAF	
COc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2c(NC(=O)C4CCCCC4)ccc(=O)n2C3)cc1	25434861	XOYICGQGLBPLMT-MJGOQNOKSA-N	485.606	3.184	0	1	JGAF	biogenic
C[C@H](N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)P(=O)(O)O	26660455	BNGVWMNLGADUIP-DKLXNKCPSA-N	496.500	3.190	0	1	JGAF	
Cc1cccc(NC(=O)N[C@H](CCC(=O)O)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1	26825028	MCGMEEHYMPKNAM-OAQYLSRUSA-N	451.523	3.471	0	1	JGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)N[C@@H]1c2ccccc2C[C@H]1O	26830208	HWGROABSIPVQIQ-ZPFZUWPUSA-N	454.567	3.038	0	1	JGAF	
CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3N2C[C@H]2c2cccc(C(F)(F)F)c2)CC1	29316252	GYBVXZDBKBWSNH-GIFGLUKTSA-N	490.457	3.302	0	1	JGAF	
CC(=O)Cc1cc(O)cc2c1C(=O)C[C@@](C)(Cc1cc(=O)c3c(CC(C)=O)cc(O)cc3o1)O2	40848428	GEBKTFOJHPZDJE-AREMUKBSSA-N	464.470	3.434	0	1	JGAF	biogenic
COC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CCC1CCCCC1	40934143	PBHHRZWVZDTWDB-YADHBBJMSA-N	458.599	3.347	0	1	JGAF	
CCCO[P@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)OCC(Cl)(Cl)Cl	58485705	CPCUFRDNXBFDSB-QZYDUZTDSA-N	477.665	3.237	0	1	JGAF	
Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2cc(C(=O)O)ccc21	59718067	GNMHLLGEORPMSZ-MRXNPFEDSA-N	465.941	3.216	0	1	JGAF	
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(N4CCCC4)nn3c2)c1F	84651939	BTKJOOFZQTUKKQ-UHFFFAOYSA-N	464.498	3.012	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)C1CCC1)[C@@H](C)CO2	95679337	RVQRGLWBRFNOOD-IEGUWTFLSA-N	488.629	3.351	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccccc2C(=O)O)C[C@@H]1C	95687116	YZVWCNZQOHIVOE-ATLLOTDBSA-N	497.592	3.349	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1F	95700034	LHLJVCCDNSVZMD-LLJLJFOGSA-N	492.551	3.275	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95728043	GLOAZHLHGMWYCL-YCRNBWNJSA-N	489.638	3.172	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCCCC5)CC(=O)N4[C@H]3CO)cc2)c1	95797413	IWDQWLXVEJALSO-OBDYRVMHSA-N	489.616	3.133	0	1	JGAF	
CC(C)(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(NCCO)ccc21	101036120	LQLKAPCFHXJFPN-UHFFFAOYSA-N	484.578	3.109	0	1	JGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NCC(F)(F)F)cc(Nc4cccc(Cl)c4)nc23)N1	117841362	XBRHZZLPSZOZES-QCDXTXTGSA-N	451.796	3.281	0	1	JGAF	
CC[C@H](N)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149156179	VTSOPSLOSWDEJJ-YJLNNSPDSA-N	464.536	3.157	0	1	JGAF	
Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc(N)c4c(C)csc4n3)CC[C@H]2C)c1	169347347	LLMHHQJUBHBUPE-MRXNPFEDSA-N	462.583	3.212	0	1	JGAF	
OC[C@@]1(CCc2ccccc2)C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)[C@@H]1O	195139783	AJXMTKLZLXSIHZ-UHXSSWIDSA-N	461.602	3.424	0	1	JGAF	
Cc1ccc2nc(N3CCS(=O)(=O)c4cc(Cl)ccc4C3)cc(NCC3(N)COC3)c2c1	205502696	GHRSIFSBHOZXKN-UHFFFAOYSA-N	472.998	3.130	0	1	JGAF	
CC[C@](O)(c1nnn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)n1)C(F)(F)F	205635061	UZTDYJVVVFMAQX-NRFANRHFSA-N	474.418	3.335	0	1	JGAF	
Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)C[C@H]5C[C@H]6CC[C@H]5C6)CC4)c(F)c3)C(=O)O2)nn1	253651206	MLKCEMFAEYMVSN-KEZQHZCBSA-N	496.587	3.226	0	1	JGAF	
O=C1c2cc(-c3ccnc(NC4CC5(COC5)C4)n3)cn2CCCN1[C@H](CO)c1ccccc1	473135410	OWPUQESWKHKBDC-HSZRJFAPSA-N	459.550	3.116	0	1	JGAF	
COc1ccc(Cc2nc3cc(Br)c(F)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1	586956969	MQIFYTZGKORJOI-UHFFFAOYSA-N	484.347	3.085	0	1	JGAF	
O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCCc1ccccc1	653823902	ZWFVIZGPXNSREN-QHCPKHFHSA-N	466.559	3.224	0	1	JGAF	
N[C@H]1CCN(CCCOc2ccc(-c3nc4ccc(OCCCN5CC[C@@H](N)C5)cc4o3)cc2)C1	1772579139	BIAMYZCEEUPXLJ-FCHUYYIVSA-N	479.625	3.099	0	1	JGAF	
O=C(NCC(F)(F)F)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1	1772629279	YGGLYIYKFRPJGG-UHFFFAOYSA-N	462.407	3.314	0	1	JGAF	
CCO[C@]12C[C@@H]3[C@H](CC[C@@H]4[C@@]5(C(=O)OC)CCC[C@]43[C@H](OC)O[C@@H]5OC)[C@H](C)C1=CC(=O)O2	2356332320	DWKJKUNLLVLOGB-IWZXFIROSA-N	464.555	3.190	0	1	JGAF	
CC1=CC(=O)OC1=C[C@H](O)[C@](C)(O)CC[C@H]1[C@@]2(C)CCC[C@](C)(C(=O)O)[C@H]2CC[C@@]1(C)O	2356670053	YHWTVTZOKPMZJZ-CKALYMMBSA-N	450.572	3.324	0	1	JGAF	
CC(=O)O[C@@H]1C[C@@]2(C)C=C[C@H](O)[C@@]34[C@H](O)CC[C@]5(C)CCCC(=CO[C@@]23CCC2=CC(=O)OC2)[C@]154	2356771514	ZOBRSYUQILXADR-KZNJGAMISA-N	484.589	3.493	0	1	JGAF	
CCCCC[C@H](O)C[C@H](CCc1ccc(O)c(O[C@@H]2CCN[C@@H](CNC)C2)c1)OC(C)=O	2356778913	HHWHLJFIMJPJII-WZYRSQIMSA-N	450.620	3.307	0	1	JGAF	
COc1cc(CN(C(=O)C(=O)c2cccs2)[C@@H](C(C)=O)C(=O)NCc2ccccc2)cc(OC)c1	205859909	CLXWRYXWWOONDE-QHCPKHFHSA-N	494.569	3.251	0	3	JGAF	
CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1	4153708	FWFSXIUVMIRCSL-BFMBIBTESA-N	465.550	3.313	0	1	JGAF	
CN1C(=O)[C@H](NC(=O)CCc2cccc(Cl)c2)N=C(c2ccc(C(N)=O)cc2)c2ccccc21	13487001	WQYOCDUTESWYIC-RUZDIDTESA-N	474.948	3.328	0	1	JGAF	
COc1ccc(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1	13580955	SXTSBUJREHUEJZ-OAQYLSRUSA-N	475.549	3.140	0	1	JGAF	
COc1ccccc1C(=O)N1CCC[C@H](c2nc(SCCN3CCOCC3)ncc2C)C1	20209370	IDIJTKRFKDNZJH-IBGZPJMESA-N	456.612	3.238	0	1	JGAF	
CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NC[C@H](O)c2ccc(O)cc2)n1	28458899	SBMQKZLXQPJRPX-QHCPKHFHSA-N	450.491	3.300	0	1	JGAF	
CCN(CC)CCOc1cccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)c1	38226696	VQZOFFVCEALYHF-KRWDZBQOSA-N	459.616	3.108	0	1	JGAF	
CN1CCN(Cc2cn(S(=O)(=O)c3ccccc3Br)c3ccc([N+](=O)[O-])cc23)CC1	38944398	PLLVYYHPNFOESC-UHFFFAOYSA-N	493.383	3.296	0	1	JGAF	
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CCNC(=O)C1	45254266	ZPLVBVXJWLOCEE-XFAFFCHDSA-N	487.591	3.066	0	1	JGAF	
O=C1COc2ccc(Cl)cc2N1C[C@](O)(Cn1cncn1)c1ccc(Br)cc1	45335670	XNSMFWZCVWOTDR-LJQANCHMSA-N	463.719	3.007	0	1	JGAF	
CS(=O)(=O)Nc1cccc(-c2nn3c(-c4cnc(N)c(C(F)(F)F)c4)cnc3s2)c1	68247395	KDUXFZBQLUGABF-UHFFFAOYSA-N	454.459	3.492	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1	82198076	MPSMXZBJJOVWHM-DHIUTWEWSA-N	497.592	3.024	0	1	JGAF	
O[C@@](Cc1cn(Cc2ccc(Br)cc2)nn1)(Cn1cncn1)c1ccc(F)cc1F	84588069	TWKMAXDQTFVUPE-FQEVSTJZSA-N	475.297	3.089	0	1	JGAF	
C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@@H]2CC[C@H]3C[C@@H]4C[C@H](O)C5(CCCC5)[C@H]4N[C@H]3[C@@H]2[C@@]2(O)CN12	85547682	KBQLXGRPNBWQJD-FMZSBBCWSA-N	450.623	3.303	0	1	JGAF	biogenic,in-vitro
CCN(CCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](N)CC2)S(=O)(=O)c1cnn(C)c1	88260715	IVTKJYYKKBMUOP-JWQCQUIFSA-N	468.623	3.110	0	1	JGAF	
CC(=O)N(C)C[C@H]1Oc2cc(/C=C/c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95568005	QNVRAWFFTMOXEL-DIFLNZIJSA-N	472.607	3.104	0	1	JGAF	
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	95635971	IXVMHGVQKLDRKH-ZBAIQJLZSA-N	480.686	3.390	0	1	JGAF	in-vitro
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(Cc2cncnc2)C[C@H]1C	95690248	DRUGZYWRQAVALM-KHCICDEESA-N	498.628	3.013	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(C)=O)[C@@H](C)CO3)c1	95691382	LCEYSZSEEBOWFL-RPPIVITFSA-N	497.592	3.300	0	1	JGAF	
CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@H]1C	95692057	UNFXJBAXVUFMAS-YVHKJVDXSA-N	458.559	3.143	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)Cc1cccnc1	95702342	RGAHYZNMSVUCBA-FHAGJXEFSA-N	496.633	3.044	0	1	JGAF	
COc1ccccc1NC(=O)NC[C@@H]1CC[C@@H]2[C@@H](CN2S(=O)(=O)c2ccc(Cl)cc2)O1	95793596	ZCLCYGAADUFKDO-QKYXUNIQSA-N	465.959	3.091	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1)CC31CCN(S(C)(=O)=O)CC1	95864645	HMRDFTQRJVJKBP-JOCHJYFZSA-N	469.607	3.019	0	1	JGAF	
CCn1cc(C(=O)Nc2ccc(Cl)cn2)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21	96905713	CINCXEUNIJURBV-GFCCVEGCSA-N	461.900	3.398	0	1	JGAF	
CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2Cc1nnn(C)n1	148019018	VUGKUUKURJPHNS-PIUAGCHGSA-N	459.616	3.070	0	1	JGAF	
CNCC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(N[C@@H](O)c2cc(C3CC3)n[nH]2)c1	166989723	FFNTYBYFCVUFMF-IBVKSMDESA-N	486.580	3.195	0	1	JGAF	
COc1cc2c(cc1OC)CN(C(=O)CNCC(=O)Nc1ccc(Cl)cc1Cl)CC2	169702812	YDMFCVZVSBKFLL-UHFFFAOYSA-N	452.338	3.124	0	1	JGAF	
CC(C)C[C@H](N)[P@](=O)(O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	253700073	TXXKMCPWNCYHRN-FDFHNCONSA-N	460.511	3.259	0	1	JGAF	
COc1ccc(COc2ccc(Cn3cnc4cc(N5CCC(N)CC5)cnc43)cc2OC)cn1	473215182	BMBZCEYEGICFNU-UHFFFAOYSA-N	474.565	3.398	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(Cl)nc3[nH]2)cc1	586952832	MLNVJYDGDWNBRQ-HNNXBMFYSA-N	465.963	3.464	0	1	JGAF	
COc1cc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2cc1Cl	586956734	GROJYBLKOZHSHK-UHFFFAOYSA-N	474.926	3.167	0	1	JGAF	
COC(=O)c1cc2[nH]c([C@@H](N)Cc3ccc(I)cc3)nc2cc1OC	587183642	FSRFMBMNEKQQIG-ZDUSSCGKSA-N	451.264	3.205	0	1	JGAF	
COc1cncc(N)c1-c1nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c2[nH]1	587252202	ADYVTWWUJOIQMR-UHFFFAOYSA-N	482.483	3.187	0	1	JGAF	
CC(C)(C)OC(=O)N1C[C@@H]2COC[C@H](C1)C21c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963134304	DPJSJAGXHOOOGL-OITGBICJSA-N	495.598	3.098	0	1	JGAF	
COC(=O)[C@@]1(c2ccc(F)c(F)c2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963142956	LTLQVXUWESFMFE-JLTOFOAXSA-N	454.451	3.084	0	1	JGAF	
COC(=O)C[C@]1(c2cccc(OC)c2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963150177	QTIDUAJBTRCGBO-AOMKIAJQSA-N	462.524	3.205	0	1	JGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@H]1c1cccc(C(F)(F)F)n1	963728679	HJVUVSOHSURIDA-RCZSKKKRSA-N	485.462	3.303	0	1	JGAF	
NS(=O)(=O)c1cc(-c2nnc(CN3CCOCC3)o2)c(Cl)cc1SCc1ccccc1	1772641804	YKTMHHPOLCCMGG-UHFFFAOYSA-N	480.999	3.162	0	1	JGAF	
CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(N(C)CCN(C)C)nc5)cc4c32)C1	1857634822	MQJREHKCWPKIQP-HDICACEKSA-N	478.572	3.437	0	1	JGAF	
Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCC(C)(C)O)CC3)s2)cc1	1857746558	SUIOHPLKNWRVGJ-UHFFFAOYSA-N	468.627	3.353	0	1	JGAF	
Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC5CC5)c(F)c4)CC3)c(C(N)=O)c2)c1	1857755163	RLYNPAMOHZXNII-UHFFFAOYSA-N	492.551	3.479	0	1	JGAF	
CC1(C)C[C@H](O)[C@@]2(CO)[C@@H](C1)C1=CC[C@@H]3[C@H](CC[C@@H]4[C@](C)(O)[C@H](O)CC[C@@]43C)[C@]1(C)C[C@H]2O	2356578916	KTNOYXLXHIZYJH-LRLJXWPISA-N	462.671	3.418	0	1	JGAF	
COc1ccc(CCNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc1OC	790689	RHCFXXTYVCDDEX-JTHBVZDNSA-N	496.608	3.033	0	1	JGAF	
O=C(O)CCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2ccc(OC(F)(F)F)cc2)ccc1=O	25408198	MEACAACQYFVMMP-HIFRSBDPSA-N	450.413	3.224	0	1	JGAF	biogenic
C[C@H](Nc1ccccc1)C(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1	28091636	LDWRJHKSEIDIBL-FQEVSTJZSA-N	497.665	3.420	0	1	JGAF	
O=C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CCN1	28817176	BOURCKXZYDOVSP-UHFFFAOYSA-N	484.539	3.332	0	1	JGAF	
CCOc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Nc2ccccc2)CC1	40411853	AHRJOHPDAZCGOC-QFIPXVFZSA-N	475.593	3.137	0	1	JGAF	
COc1ccccc1N1CCN([C@H](C)CCN2C(=O)N[C@@H]3c4ccccc4S[C@H]3C2=O)CC1	40424448	NZIVADKFVXKLKM-NLSFWIRASA-N	466.607	3.363	0	1	JGAF	
C[C@@]1(c2ccccc2)CN(S(=O)(=O)c2ccc3c(c2)CCCN3C(=O)C(F)(F)F)C(=O)N1	72177131	FKTBNXFCVQFYNF-FQEVSTJZSA-N	467.469	3.157	0	1	JGAF	
CC(=O)N1CCc2ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NCc3ccc(Cl)cc3)cc21	72179198	DAKWZMIFSDKJDV-NRFANRHFSA-N	478.014	3.258	0	1	JGAF	
CN(C)CCN(c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1)S(C)(=O)=O	72182078	SOXXWGSPFAGLBY-UHFFFAOYSA-N	472.619	3.188	0	1	JGAF	
CCOc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)N3CCNCC3)cc2)cs1	82069842	XQTPUJZCPJRDNJ-UHFFFAOYSA-N	450.564	3.184	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)N(C(=O)c2cnccn2)C1	82219508	RSANAXDYYFGDES-IEBWSBKVSA-N	466.460	3.091	0	1	JGAF	
Cc1ccccc1-n1c(Cn2nc(C#C[C@H](C)O)c3c(N)ncnc32)cc2cccc(C)c2c1=O	88345612	MTSIDIMIRBATAB-SFHVURJKSA-N	464.529	3.110	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95687040	WJUYSWWAMIQYKA-UAVUOLJFSA-N	485.556	3.431	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2ccncc2)C[C@@H]1C	95689266	BIISFJSDUGYLNA-XFAGBWLFSA-N	454.571	3.046	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)Cc1cccnc1	95708821	JGSOFAARFIQRDG-RLSLOFABSA-N	492.620	3.355	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95710818	YKNSDRHVWVPHRJ-HOIFWPIMSA-N	472.561	3.159	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)Nc1ccccc1	95711660	QITFFKXBMURUER-CLCXKQKWSA-N	491.386	3.228	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccccc1)CC31CN(C(=O)CC2CC2)C1	95865570	UJCAPYZHMPMUKH-QFIPXVFZSA-N	459.546	3.246	0	1	JGAF	
O=S(=O)(c1cccs1)N1CCCCN2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1	95875093	XJRDQLOSBDHHNP-YQVWRLOYSA-N	471.442	3.124	0	1	JGAF	
CCCNC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1	117710077	XQLFCESYBPZAFF-XMMPIXPASA-N	481.556	3.371	0	1	JGAF	
C[C@H](CCC[C@](C)(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	118924989	LAAPHFOFJAOLPG-AXGXPSHBSA-N	450.660	3.418	0	1	JGAF	
O=S(=O)([C@@H]1CCOC1)N(Cc1ccco1)C[C@H](O)Cn1c2ccccc2c2ccccc21	148576442	YMACIXCRDONPNU-AZUAARDMSA-N	454.548	3.369	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc([C@@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c2c1	587206218	KVXYTSFKHFJVDC-LJQANCHMSA-N	474.539	3.084	0	1	JGAF	
CCOc1cc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)cc(I)c1O	962915881	VTUONGSBCHJIJR-HOCLYGCPSA-N	457.239	3.223	0	1	JGAF	
N[C@H](CC[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21)C(=O)O	963198053	VDTDTJRJPNGPCP-FUHIMQAGSA-N	456.848	3.393	0	1	JGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@H]1c1cccc(-n2ccnc2)c1	963688796	WDADXJLXETXELM-GSDHBNRESA-N	482.540	3.075	0	1	JGAF	
N[C@@]12C[C@@H]1CN(c1ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc1-c1cc[nH]n1)C2	1772609935	QSWKBWJSTOMYGX-ZUOKHONESA-N	460.872	3.429	0	1	JGAF	
O=C(NCCc1cc[nH]n1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F	1772614396	VSCDJTMKQPQWBG-PXNSSMCTSA-N	466.513	3.022	0	1	JGAF	
CCCc1nn(C)c2c(N3CCOCC3)nc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc12	1857540559	DPURTTARYFBNHX-CMDGGOBGSA-N	453.543	3.349	0	1	JGAF	
COc1cc2c(c(OC)c1O)-c1c(OC)cc(CCc3cccc(O)c3)cc1O[C@H]2[C@H](O)CO	2356662330	LLGSMUULZFUMJU-IQGLISFBSA-N	468.502	3.363	0	1	JGAF	
CC(C)(CC(=O)O)CC(=O)N[C@H]1C[C@@H]2C(=O)Nc3ccc(C=Cc4ccc(O)cc4)cc3C(=O)N2C1	2356854161	RMAWSHKVGCVKQU-PGRDOPGGSA-N	491.544	3.105	0	1	JGAF	
Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)C[C@@H]2C)c1	4035141	YCJYGQNYTNGXDJ-SFHVURJKSA-N	499.662	3.138	0	3	JGAF	
Cc1c(CNC(=O)C2=C(Cl)C3=N[C@@H](c4ccccc4)C[C@H](C(F)(F)F)N3N2)cnn1C	104009783	DBQGCNQXDAALSM-HUUCEWRRSA-N	452.868	3.090	0	3	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1	4153687	SBJFDYYKFAHRMN-UODBTFMRSA-N	465.550	3.313	0	1	JGAF	
O=CN1CCCCN(C(=O)C=Cc2ccccc2)CCCNC(=O)C[C@@H](c2ccccc2)NCCC1	14681428	OCTHTGRJHFAFKN-MHZLTWQESA-N	490.648	3.398	0	1	JGAF	biogenic
COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(Cc1ccc(F)cc1Cl)CC2	23130086	RSDRFDUTSFRRDW-UHFFFAOYSA-N	459.905	3.231	0	1	JGAF	
COc1cc(CNC(=O)[C@H]2CCCN2C(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)cc(OC)c1	25966629	RZSDHOFWYJGFST-VPUSJEBWSA-N	487.600	3.470	0	1	JGAF	
COc1ccc(-c2cc3nc(O)n(CCCN4CCN(c5ccccc5OC)CC4)c(=O)c3[nH]2)cc1	28470138	NSXWXRWMWCJXJX-UHFFFAOYSA-N	489.576	3.327	0	1	JGAF	
CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C)cc1c2C[n+]1ccccc1	29127068	VLFAGQPIPZFMKR-MUUNZHRXSA-N	468.533	3.114	0	1	JGAF	
Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)n2)n1C(C)C	40917886	PLAAWTKLLUHHMA-UHFFFAOYSA-N	455.588	3.055	0	1	JGAF	
CNC(=O)CN1Cc2ccccc2N(C2CCN([C@@H]3CC[C@@H]4CCCC[C@@H]4C3)CC2)S1(=O)=O	49031572	XSGXITVXIZLDNN-MIZPHKNDSA-N	474.671	3.123	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H]3C(=O)OC[C@H]3CCCN3C)cs2)c1	82085510	FNMDTYDCKNXCTD-UZLBHIALSA-N	459.568	3.069	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCCO	82213466	GDFVXHVTDMJLQQ-TZIWHRDSSA-N	471.623	3.009	0	1	JGAF	
COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCOCC2)o1	84587941	KEFVASIGMVPSQU-UHFFFAOYSA-N	455.490	3.271	0	1	JGAF	
Cc1onc(-c2ccccc2)c1CN1C(=O)N(C)[C@]2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12	84707931	RMADDVYTNGVQCK-DEOSSOPVSA-N	494.891	3.024	0	1	JGAF	
CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H]1C	95691861	YETRFLOTOCCFGD-GLDPYIMESA-N	475.630	3.268	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)Cc1ccccn1	95702545	STKDUOMSTIPICD-ZYLNGJIFSA-N	488.588	3.065	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@H]1CN(C)C(=O)c1cccc(F)c1	95716798	QEFIWTATKKSUON-XFAGBWLFSA-N	492.551	3.275	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C)O3)cc1	95850523	RFICUQLTBWEIAN-QQMNAOGKSA-N	470.570	3.121	0	1	JGAF	
Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(S(=O)(=O)c5cccc(F)c5)C[C@@H]34)cc2)cc1	95866070	FHQZFQVDMAZEJQ-KYPHJKQUSA-N	480.561	3.161	0	1	JGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(Cl)c2)O1)NCc1cccc(F)c1	95884973	NKUSKURMHWVQDD-KEZOAJOQSA-N	476.976	3.295	0	1	JGAF	
C[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)c1ccccc1	95886014	GJTYTIMKVRFBBJ-ADWPFFDDSA-N	485.556	3.234	0	1	JGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cc(F)ccc2F)O1)N1CCc2ccccc2C1	95887051	OFDCMTXAJHTHOC-YUEVXQQWSA-N	486.559	3.049	0	1	JGAF	
CN(C)CCN(C(=O)c1ccc(-n2c(O)ccc2O)cc1)c1nc2cc3c(cc2s1)OCO3	169693759	TXKOBHALGYMHMY-UHFFFAOYSA-N	466.519	3.435	0	1	JGAF	
N#Cc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c(C(F)(F)F)c1	205047667	DYLCXTWFNIRDDN-UUASQNMZSA-N	468.399	3.118	0	1	JGAF	
C[C@@H]1C[C@@]2(C)CC(=O)[C@H]1[C@@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@H]12	253668167	WDWXQJUJLWRBDX-WMZJGDQGSA-N	474.001	3.020	0	1	JGAF	
Nc1ccccc1NC(=O)c1ccc(N2C[C@H]3CC[C@H]2CN3C(=O)OCc2cccnc2)nc1	253675719	JTVSLLQVFNPZEK-VQTJNVASSA-N	458.522	3.301	0	1	JGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc4cn[nH]c4cc3[nH]2)cc1	586933847	YSRHLXNHPVMZIV-UHFFFAOYSA-N	474.502	3.183	0	1	JGAF	
CCCCC[C@]1(CC(=O)N[C@@H]2CCOC2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587575778	DIOXOTJKILIACY-IUBQTAPSSA-N	453.491	3.495	0	1	JGAF	
CCN1N=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3	587771901	UJWWVRDYHWFVEW-CHNSCGDPSA-N	476.302	3.375	0	1	JGAF	
CS(=O)(=O)c1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccc(F)cc3)C2)cc1	653760709	RAQJKKKEBDFPGW-JOCHJYFZSA-N	473.551	3.232	0	1	JGAF	
Fc1ccc([C@]2(Cn3nnc(N4CCOCC4)n3)NCCc3cc(-c4ccccc4)ccc32)cc1	962662803	MINACCBWWONLPE-MHZLTWQESA-N	470.552	3.405	0	1	JGAF	
O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2ccc3c(c2)OCCO3)(C2CCNCC2)N1	962973202	JKWHOVKMJGEDQK-SBUREZEXSA-N	464.896	3.232	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]1(C)c1ncc(F)cn1	963062461	DAEUCDWJASPQQI-XFAGBWLFSA-N	470.501	3.358	0	1	JGAF	
CCOC(=O)COc1ccc([C@H]2NCC3(CCOCC3)c3cc(OC)c(OC)cc32)cc1OC	963189632	PRDQLFCMRGZWJW-RUZDIDTESA-N	471.550	3.395	0	1	JGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@H](c2ccnc(C(F)(F)F)c2)N1	963688812	WHCKKHGKMJBDFS-JAXLGGSGSA-N	485.462	3.222	0	1	JGAF	
N[C@]12C[C@@H]1CN(c1ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc1-c1cncnc1)C2	1772590009	FKRMOWHTDVONPW-VFNWGFHPSA-N	472.883	3.496	0	1	JGAF	
CCCN(CC)c1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cc1	1772643765	CVERDDFQSKRBPU-UNOMPAQXSA-N	460.542	3.464	0	1	JGAF	
COc1cc(NCc2ccc(S(=O)(=O)Nc3c(C)nn(C)c3C)cc2)cc(OC)c1OC	1772657646	WKQCXFWSAGRYJQ-UHFFFAOYSA-N	460.556	3.476	0	1	JGAF	
O=C(NCc1ccccc1)NC[C@@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O	2356299727	NNQPMVBGZNGFTN-XWGVYQGASA-N	451.523	3.204	0	1	JGAF	
CC1=C(CO)C(=O)O[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@@]2(C)[C@@H](O)C[C@H](O)C[C@@H]2C[C@H]4O)C1	2356739003	SDKCDRJQTROCMC-ULAWPIRTSA-N	476.654	3.208	0	1	JGAF	
O=C(Nc1cccc2ccccc12)N[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1nnnc1Oc1ccccc1	2356832140	HZFTXDLQZHCWOY-CZYKHXBRSA-N	458.478	3.148	0	1	JGAF	
Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1cccc(Cl)c1	61903545	BHPAPRHDELTYIQ-SFHVURJKSA-N	475.876	3.172	0	3	JGAF	
O=C(C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccc(C(F)(F)F)c1	199718151	JURGEDJRWUUUQQ-UHFFFAOYSA-N	460.861	3.075	0	3	JGAF	
CCc1ccc(NC(=O)[C@@H](CCSC)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1	16042750	YDHPMDZMIZVLMH-SVFBPWRDSA-N	468.623	3.300	0	1	JGAF	biogenic
N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)c2cccs2)cc1	28095300	OAQHSRMLBMLMAT-UHFFFAOYSA-N	460.625	3.294	0	1	JGAF	
CN(C[C@H](O)CNCc1ccc(Cl)cc1Cl)S(=O)(=O)c1cccc2cnccc12	29129650	PUBRSIITIZZAFQ-QGZVFWFLSA-N	454.379	3.313	0	1	JGAF	
CC(=O)O[C@]1(C)[C@@H](COC(=O)c2ccccc2)O[C@@H](n2cnc3c(Cl)ncnc32)[C@]1(C)F	58592305	KMFXMKZVUZGOKU-MSPZUWAUSA-N	462.865	3.284	0	1	JGAF	
COc1cccc(CCNc2nc(N3CC[C@H](NC(C)=O)C3)nc3cc(OC)c(OC)cc23)c1	82128579	SJVINALEGMFNPC-SFHVURJKSA-N	465.554	3.025	0	1	JGAF	
COc1cc2nc(N3CCC[C@@H](C(N)=O)C3)nc(NCCc3ccc(F)cc3)c2cc1OC	82130317	VIGUANDIPRWFJO-MRXNPFEDSA-N	453.518	3.142	0	1	JGAF	
O=c1c(NCc2ccccc2F)c2n(c(=O)n1Cc1ccncc1)C[C@H](Cc1ccccc1)N2	82205080	YQYHAZZEUHKAOR-NRFANRHFSA-N	457.509	3.241	0	1	JGAF	
O=C(O)c1cncc(-c2cnc3[nH]c(C(=O)NC4CC4)cc3c2-n2ccc(C(F)(F)F)n2)c1	84690407	RQFOOLLFBDPYCK-UHFFFAOYSA-N	456.384	3.420	0	1	JGAF	
C/C(=C\Cc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)O[C@@](C)(CO)C=C3)CO	89468970	KUZOHQFKZOINRC-NFLBGCMLSA-N	452.459	3.215	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CCCC1)CC31CCN(C(=O)CN(C)C)CC1	95665900	ABUIBGXOOUGXPN-XMMPIXPASA-N	482.669	3.148	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C	95687103	HIQMJZCGNSVQHC-RHGYRFJNSA-N	454.571	3.046	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C	95687998	HZGBNQRQMCBZFL-QEEYODRMSA-N	459.509	3.403	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccno3)cc2OC[C@H](C)N(C(=O)C2CCC2)C[C@H]1C	95691039	LEDDEFHCQXBYIL-DGGJZMOXSA-N	498.580	3.060	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccccc1	95855725	YMKOFBFXUQXMFI-XHNVNVPESA-N	465.594	3.387	0	1	JGAF	
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(CNCC4CC4)o3)nc2n1	143276710	RHWVCGQNIVBUFD-ROUUACIJSA-N	478.597	3.235	0	1	JGAF	
Cc1nc([C@](C)(CS(C)(=O)=O)NC(=O)c2cc(O[C@@H](C)C(F)(F)F)c(C3CCC3)cn2)no1	146243955	NOXIHUKXXFIPBD-WLRWDXFRSA-N	490.504	3.060	0	1	JGAF	
C[C@@]1(c2sc(-c3cccc(-c4nnco4)c3)cc2Cl)CS(=O)(=O)[C@@]2(CCOC2)C(N)=N1	207741389	HWLPUVPUYORSNI-VQTJNVASSA-N	478.983	3.278	0	1	JGAF	
COC(=O)[C@@H](Cc1cnc[nH]1)N[C@@]1(c2ccccc2)C(=O)Nc2ccc(-c3c(C)noc3C)cc21	219429179	BDAYZMHRAZINNQ-ATIYNZHBSA-N	471.517	3.251	0	1	JGAF	
CC(C)(C)[C@H]1COC(=O)CCCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1	253979349	NCKWVECCXGBFME-FGZHOGPDSA-N	458.599	3.218	0	1	JGAF	
O=C1CCCCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2CO1	299813930	NAZPLKTUINMPSO-DHIUTWEWSA-N	456.583	3.068	0	1	JGAF	
Oc1nc(N2CCN(c3cccnc3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1	299839964	UEVURFJPAJDOMY-QGZVFWFLSA-N	488.621	3.344	0	1	JGAF	
Cc1cc(Nc2ncc(-c3nc4ccccc4s3)c(N[C@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1	299841077	XTHBSXFHWXHECR-PSRGHPOCSA-N	478.578	3.023	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc(CCN(CCC(=O)O)Cc3ccccc3)[nH]c2c1	587193094	AZRGEUVDVRVBEA-UHFFFAOYSA-N	458.584	3.161	0	1	JGAF	
COc1cc2c3c(c1)O[C@]1(c4ccccc4C(=O)c4cccc(N5CCNCC5)c41)[C@@H](C2)C3=O	587444895	SCYQJVOZBUYXMP-RBTNQOKQSA-N	452.510	3.340	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CCc4nnc(C)n4C3)c(=O)c3ccccc23)c(O)c1	587666603	DRICCDVOMMOBII-QGZVFWFLSA-N	472.549	3.418	0	1	JGAF	
O=C(O)CCCN1C(=O)[C@]2(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2ccccc21	963191291	OVQZHYWPDGBNPG-QKKBWIMNSA-N	482.842	3.413	0	1	JGAF	
Cc1cccc(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3c2ccccc2)C(C)C)c1F	1911574959	JVAMAQLUVPYFRN-JOCHJYFZSA-N	494.567	3.348	0	1	JGAF	
COc1ccc(OC)c(N=c2[nH]c3c(s2)C[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]3CC(=O)O)c1	2356848651	PHCJPXRQHJMARO-MBHBNJSUSA-N	476.595	3.216	0	1	JGAF	
COC(=O)c1cc2c(c3c4cc(OC)ccc4n(S(=O)(=O)c4ccccc4)c13)C(=O)N(C)C2	199732781	QJUPIWHARWZYSH-UHFFFAOYSA-N	464.499	3.412	0	3	JGAF	
CC(=O)N1CCC2(CC1)C[C@@H](NCc1ccccc1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2	777708	CQBBGZOYYQEULU-NBGIEHNGSA-N	478.637	3.361	0	1	JGAF	
CCC(C)(C)C(=O)O[C@@H](C[C@@H](C)CO)[C@@H]1[C@@H](CC[C@@H]2C[C@@H](O)CC(=O)O2)[C@@H](C)CC[C@H]1O	13823508	BBJHGQSAVYWHGJ-NWKDGYKXSA-N	456.620	3.223	0	1	JGAF	
CN(C)CCc1c2n(c3ccccc13)[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)[C@H]2c1ccc(O)cc1O	14887181	AGTMZGSAEVWERY-CLCZQPDDSA-N	476.529	3.369	0	1	JGAF	biogenic
CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2C(F)(F)F)cc1)C(=O)O	28104334	ZSWDOGGMMOVIDK-VQTJNVASSA-N	496.507	3.318	0	1	JGAF	
CCNCc1cncc(-c2cnc3[nH]nc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)c3c2)c1	28950090	VBYCLUNCQJLFHE-UHFFFAOYSA-N	467.581	3.425	0	1	JGAF	
Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCOCC4)c23)ccc1OCc1ccccn1	29128661	GOWVVIDXCJWUFJ-UHFFFAOYSA-N	481.944	3.435	0	1	JGAF	
COc1ccccc1N1CCN(CCCCCN2C(=O)c3ccc(N(C)C)cc3C2=O)CC1	45288436	JEOKAGRDBPAXAX-UHFFFAOYSA-N	450.583	3.350	0	1	JGAF	
CCCCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc3ccccc3c2)n1	82084292	KLFRITYMHLLXFL-NRFANRHFSA-N	468.579	3.336	0	1	JGAF	
CN(C)CCOCCOC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1	82085475	AMWYRZWOXOEGAL-GOSISDBHSA-N	451.976	3.190	0	1	JGAF	
CCOc1ccc2cc(-c3nn(CC4CCN(S(C)(=O)=O)CC4)c4ncnc(N)c34)ccc2c1	84671742	IJFHIHWZLWKODT-UHFFFAOYSA-N	480.594	3.299	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc2OC[C@H](C)NC[C@@H]1C	95687375	CMLLQIMEAREFIZ-WCJKSRRJSA-N	496.029	3.234	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(CC2CCCCC2)C[C@@H]1C	95687775	CLIUBKROLHTDHO-JXQFQVJHSA-N	495.686	3.444	0	1	JGAF	
COc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN[C@H](C)CO2	95690820	DUFFUDYVDPDMOF-QZMQVMSPSA-N	470.570	3.433	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)Cc1ccncc1	95702199	HYWAXWIQAKBFQX-DFIYOIEZSA-N	496.633	3.044	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccn1	95899718	JBEOXSBPJWFIDP-GRTAZNFBSA-N	488.544	3.427	0	1	JGAF	
O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3[C@@H]4CC[C@@H]3COC4)n2)cc1	101366696	JDISKXJUJCCGMT-FGZHOGPDSA-N	487.564	3.387	0	1	JGAF	
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCC[C@H](OC)C4)nc3n2)cc1CO	138600282	YSCXTFSDSSRICJ-PXNSSMCTSA-N	479.581	3.033	0	1	JGAF	
O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O	169741238	TZIFGLBTKSWWDR-IFXJQAMLSA-N	454.262	3.437	0	1	JGAF	
CCOc1ccc(Nc2nc(=O)n(C[C@@H](C)C(=O)OC)c(=O)n2Cc2ccc(Cl)cc2)cc1C	200505981	AHRHHAOVZLVQPW-MRXNPFEDSA-N	486.956	3.367	0	1	JGAF	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C=C[C@@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1	253848699	BAGRNOLJNGNKJI-JGQJCFNXSA-N	451.998	3.461	0	1	JGAF	
N=c1[nH]c2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc-2c(Cl)[nH]1	587205124	XVXWDDYYVMMOFL-INIZCTEOSA-N	480.912	3.471	0	1	JGAF	
COC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587435679	IDWGZKOXXSYVRW-HHJKRLRDSA-N	451.475	3.013	0	1	JGAF	
C[C@@H]1C[C@H](c2cnc(N)c(-c3ccc(C(=O)NCc4cccc(S(C)(=O)=O)c4)cc3)n2)CCO1	1772586703	DYLIDSJONAQFIC-OXQOHEQNSA-N	480.590	3.342	0	1	JGAF	
COCC(=O)N1CCc2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C1	1772636370	GDLRFXBQKYAJKF-UHFFFAOYSA-N	497.493	3.011	0	1	JGAF	
CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=C[C@H](C)[C@H](O)[C@H](C)CC=C[C@H]3[C@H]1O	2356605521	JQLNBKBPJIXYBO-RCGODBJYSA-N	465.590	3.102	0	1	JGAF	
Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3onc(N)c3c2)n1	1551420	GMAFNPQQRAPSHH-UHFFFAOYSA-N	488.529	3.471	0	1	JGAF	
CCC[C@@]1(C(=O)OCC)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	19502018	QPLCUYBZYCANQF-AVJFOWIRSA-N	464.518	3.147	0	1	JGAF	
COc1cc2c(cc1OC)CN(C(=O)CCN1CCC[C@H](COc3ccc4c(c3)OCO4)C1)CC2	26825345	VHBVBBDPSPCGOX-IBGZPJMESA-N	482.577	3.498	0	1	JGAF	
O=C(O)CC[C@@H](NC(=O)c1cccc(Br)c1)C(=O)NN1CCC2(CCCC2)CC1	27214267	BJIUFUQTJYXZAR-QGZVFWFLSA-N	466.376	3.100	0	1	JGAF	
C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc(C(N)=O)cc2)c2ccccc2N(C)C1=O	27331768	XVYHWQOGORTPLY-ODCWNRFASA-N	490.510	3.199	0	1	JGAF	
N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H]1CCc2ccccc21	29346380	SEFXLRXUTBGZIN-LOSJGSFVSA-N	483.616	3.370	0	1	JGAF	
C=CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccccc3)[C@H](O)CC[C@@H]2[C@]1(C)CO	44681467	ULDONIHJPFBZIZ-QBBKPINJSA-N	458.599	3.160	0	1	JGAF	biogenic
COC(=O)c1cc(-c2cccc(I)c2)n(-c2ccc(S(C)(=O)=O)cc2)n1	66111951	XYOVIKNERJUCKK-UHFFFAOYSA-N	482.299	3.334	0	1	JGAF	
Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccccc4)CC3)n3nc(-c4ccco4)nc23)n1	84690606	OLGKBROKZWGHDW-UHFFFAOYSA-N	471.525	3.057	0	1	JGAF	
CC(=O)Nc1ccc(CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1	95584180	TZQJKUPSVXFERV-UHFFFAOYSA-N	466.626	3.012	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@H](C)NC[C@H]1C	95687217	RROITBJRLVSWHO-LAPQFRIASA-N	459.547	3.029	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95689788	AWPMFDCDNKJCST-SRGWNRLKSA-N	485.556	3.431	0	1	JGAF	
C[C@@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1	95901676	ISBRQPNQXSURAN-ACIXWCJESA-N	494.588	3.314	0	1	JGAF	
O=C(NCc1ccccc1)c1ccc(N2[C@H]3CC[C@H]2CC(NC(=O)c2ccc(CO)cc2)C3)nc1	103031206	WZLRGNSIRYXMJJ-DQEYMECFSA-N	470.573	3.434	0	1	JGAF	
CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1	103247312	LGJBEDGLNPZUNU-ZNTNEXAZSA-N	464.661	3.464	0	1	JGAF	
C[C@H](O)C(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)Cc1c(F)cccc1F	117290275	IEOYFXOJUCXUKT-DVWBAYGPSA-N	471.548	3.184	0	1	JGAF	
COc1cnc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4)cc3)cc2)nc1N1CCOCC1	118161241	AFCGJLOFEFGWOA-UHFFFAOYSA-N	490.564	3.469	0	1	JGAF	
Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@]1(C)C(=O)NC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	169294725	YUCIAKDUSYFZGA-TZNMGYQPSA-N	467.031	3.392	0	1	JGAF	
Cc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)cc(N2CCOCC2)n1	169694381	LZYLKBZRSREOLS-AZUAARDMSA-N	488.596	3.405	0	1	JGAF	
COc1ccccc1Cc1c2c(nn1C)CCc1cnc(Nc3ccn(CCN(C)C)n3)nc1-2	169702304	HXIFWKYEAQSORR-UHFFFAOYSA-N	458.570	3.077	0	1	JGAF	
COC(=O)c1ccc2nc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1OC	586941632	LTTSOSDKQGKAHM-UHFFFAOYSA-N	468.535	3.056	0	1	JGAF	
COc1ccc(-c2noc(C3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)n2)cc1	653751815	ZFONGNRCWARJKC-RUZDIDTESA-N	496.518	3.382	0	1	JGAF	
COc1ccc([C@H]2C(=O)Oc3cc(OC)ccc3[C@]23NCCc2ccc(C(=O)N(C)C)cc23)cc1	962922790	HQUBSMYHSMXYAL-LBNVMWSVSA-N	472.541	3.498	0	1	JGAF	
COc1c(F)ccc([C@@]2(C)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c1F	963687092	NLXDAVUQSDBSQJ-BERHBOFZSA-N	496.510	3.269	0	1	JGAF	
COc1cc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)nc(OC)n1	1772592420	GCUXOGBWMCUKMF-UHFFFAOYSA-N	481.597	3.407	0	1	JGAF	
CC[C@@H](C)CCCCCCC[C@@H](O)CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O	1857775312	BMMGKKOOKSVEEE-CGXNFDGLSA-N	486.650	3.479	0	1	JGAF	
CO[C@@H]1CC[C@]23c4cc5c(cc4C(=O)[C@H](CCc4ccc(O)cc4)[C@H]2C(=O)N(C)[C@H]3C1)OCO5	2356472773	IUSCMAAPQPVJOE-JDPATMQMSA-N	463.530	3.460	0	1	JGAF	
COc1ccc([C@]2(O)c3c(ccc(C=C[C@]4(C)CC[C@H](O)C(C)(C)O4)c3O)NC(=O)[C@H]2OC)cc1	2356621909	UTNVYRJWGOKFBF-CYDBCKOSSA-N	483.561	3.326	0	1	JGAF	
COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1	13545683	QKRDTRHILBXPIM-FXAWDEMLSA-N	485.426	3.483	0	3	JGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)c3ccco3)C2)c1	785212	JXJBIKLXDHAZFG-XZOQPEGZSA-N	494.544	3.422	0	1	JGAF	
CC(C)(C)c1ccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3N)N(C(=O)c3cnccn3)C2)cc1	792097	QLKIOHXRLDAPDK-WIOPSUGQSA-N	487.604	3.473	0	1	JGAF	
COc1ccccc1[C@@H]1CN2C(=O)CN(C[C@H]3CCCO3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21	2133182	GNTXKSMHXKOEDF-GBRYTNNRSA-N	459.546	3.387	0	1	JGAF	biogenic
CCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(NC(=O)[C@@H](SC(C)=O)C(C)C)CCCC1	3811780	KTTVZVHKLPCAFP-SFTDATJTSA-N	492.638	3.019	0	1	JGAF	investigational
CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@@H](C)CN(C)C	4151884	SMDOZVYXIWTIAP-YTJPUZGESA-N	485.581	3.269	0	1	JGAF	
CC(=N)N1CCC(Oc2ccc(N(Cc3cc4ccc(C(=N)N)cc4n3C)S(C)(=O)=O)cc2)CC1	13487640	UCJLZYHARBIVAX-UHFFFAOYSA-N	496.637	3.269	0	1	JGAF	
O=C(N[C@H](C(=O)O)[C@H]1CC(c2ccc(OCCC3CCNCC3)cc2)=NO1)OCc1ccccc1	13760795	VFCMVBNMCTUTLZ-RPWUZVMVSA-N	481.549	3.328	0	1	JGAF	
O=c1[nH]c2cc3cc(OCCCc4nnnn4C4CCN(CCc5ccccc5)CC4)ccc3nc2[nH]1	13833434	ZAVNSWOSJVFBIR-UHFFFAOYSA-N	498.591	3.282	0	1	JGAF	
O=C(Nc1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)Cc2ccccc2)c1=O	25230504	AJPXVHFEVMRRKL-UXHICEINSA-N	478.574	3.441	0	1	JGAF	biogenic
CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N(C)C3CCN(C)CC3)nc12	34643822	RFUQTPAAFXXWIY-UHFFFAOYSA-N	493.538	3.032	0	1	JGAF	
CC[C@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	34847380	XLWAZPOTNYVSEM-BLYYTLRTSA-N	481.593	3.032	0	1	JGAF	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)NCc1ccco1	82084170	ZHQPHZJHJKSSEY-JOCHJYFZSA-N	492.557	3.329	0	1	JGAF	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)ccc1OC	82208045	IAWAPZSTMMAYPG-LJAMWKNPSA-N	490.641	3.407	0	1	JGAF	
O=C(NCCNC[C@@H](O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccccc1F	95603537	NLOHRBWDBFFIBY-LJQANCHMSA-N	475.561	3.315	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C	95688010	HHBCSEORFJFTKF-YZZKKUAISA-N	460.619	3.433	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(/C=C/c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95711116	YVQHZTJPCFDKRP-RSKFNMJQSA-N	486.634	3.494	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccccn2)[C@H](CO)N3C)cc1	95878426	ZFKHIIYAQCVPFO-QGUKFAFCSA-N	470.573	3.465	0	1	JGAF	
CCCc1cn(CC[C@H]2CC[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@@H](CO)O2)nn1	95906956	SSPNQURAWOTIHG-QLBJFCOMSA-N	484.622	3.175	0	1	JGAF	
COCCN1CCN([C@@H](CN2CCC(NC(=O)C3CCCCC3)CC2)c2ccccc2)CC1	142020586	NTVIGYTXPWUWOR-SANMLTNESA-N	456.675	3.153	0	1	JGAF	
C[C@@H]1CN(Cc2cn[nH]c2-c2ccc3c(c2)C(=O)NC(=O)C3)CCN1c1ccc(C(F)(F)F)cn1	144000974	PXTRGOTVCVWVTB-CQSZACIVSA-N	484.482	3.014	0	1	JGAF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CO)CC1CCCCC1	169324959	RDDQNTHNSQSBAC-NYVOZVTQSA-N	475.630	3.075	0	1	JGAF	
CCn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2N)c1N1CC[C@H](N)[C@@H](F)CC1	169699424	CSEBLHHJGQRNEA-GJZGRUSLSA-N	461.542	3.266	0	1	JGAF	
Cc1ccc([C@H](Nc2c(Nc3ccc(Cl)c(C(=O)N(C)C)c3O)c(=O)c2=O)C2(C)COC2)o1	207374173	JVOHPOBSHINFNU-NRFANRHFSA-N	473.913	3.178	0	1	JGAF	
Cc1nn(-c2ccnn2C)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3n1)C2=O	220243309	PXTNXIAHIKBHPF-FQEVSTJZSA-N	473.928	3.372	0	1	JGAF	
O=C(NCCc1ccccn1)[C@@H](c1cn[nH]c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1	230565337	PECDOLSMZIVOLM-OAQYLSRUSA-N	459.381	3.334	0	1	JGAF	
CC(=O)O[C@@H]1[C@@H](C)CCCC(C)=CCC[C@@](C)(O)C(=O)C[C@@H]2[C@H]1OC(=O)[C@@]2(O)C[C@H]1CCCO1	299816698	MSLHPYQRTZTNEH-ZWSHHCJVSA-N	480.598	3.017	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1C(=O)OCC(=O)N[C@H](C)c1ccccc1	299847755	DCGYPZVVLZQZKO-KFMCSBNMSA-N	458.511	3.141	0	1	JGAF	
COc1cc2c(cc1OC)[C@](C)(c1c(C)[nH]c(C(=O)NCC(OC)OC)c1C)N(C)[C@@H](C)C2	962576470	XFFQFNHRMJXUBC-HWRSSNJWSA-N	459.587	3.137	0	1	JGAF	
CC(=O)N1CCN(c2ccc(F)cc2[C@]2(C)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)CC1	962630183	HNJANXLJBUKKAK-MBSDFSHPSA-N	495.473	3.255	0	1	JGAF	
C[C@]1(c2cccc(S(=O)(=O)NCCC(=O)O)c2)c2ccsc2CCN1Cc1ccco1	962701235	CBODGGULPWRVLF-QFIPXVFZSA-N	460.577	3.416	0	1	JGAF	
C[C@H]1Cc2cc(F)ccc2[C@@]12c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1	963665685	HTAVIUSRGPTACW-OBNLAFLESA-N	474.532	3.375	0	1	JGAF	
CCc1ccn2ccnc2c1N1CCCN(CC2CCN(C(=O)[C@H]3C[C@@H]4CC[C@H]3O4)CC2)CC1	1772589107	ZUCRVTBTGIZZTG-KMDXXIMOSA-N	465.642	3.215	0	1	JGAF	
CCCCC[C@H](C[C@H](OC(=O)CNC)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O	2356373832	IUMXFXGNRIYKSF-QPPBQGQZSA-N	478.630	3.346	0	1	JGAF	
CC(C)C=CC(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C	2356511835	JATPORNSZHDYDX-NHTMILBNSA-N	455.599	3.418	0	1	JGAF	
CO[C@@H]1C[C@]2(CC[C@]3(O2)[C@](C)(OC(C)=O)C(=O)C[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@@]23C)CO1	2356531750	LKSFITIHGZYUMQ-UTXSWECESA-N	466.571	3.336	0	1	JGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](NCc1ccc(OC)cc1)CC1(CCN(C(C)=O)CC1)O2	758307	ITNSKCAQWWTZQT-RCZVLFRGSA-N	495.620	3.190	0	1	JGAF	
CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	4054625	RRVWREPFSRLKMH-QSFXBCCZSA-N	462.930	3.345	0	1	JGAF	
CC(C)CCNC(=O)[C@@H](C)NC(=O)CC[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C	26569224	AJTNIRXYGVGRCG-ZFGGDYGUSA-N	482.710	3.151	0	1	JGAF	
CSC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)[C@@H](O)[C@@H](O)CC(C)C	26579354	BKQMICVDRKWDRF-OJJQZRKESA-N	472.651	3.017	0	1	JGAF	
CCc1c2c(nc3cccc(OC)c13)-c1cc3c(c(=O)n1[C@H]2OCCF)COC(=O)[C@]3(O)CC	27202721	GQDMXESWZPQEIZ-ZCYQVOJMSA-N	468.481	3.135	0	1	JGAF	
CC(C)C[C@@H](N[C@H](Cc1ccccc1)N[P@](=O)(O)CNC(=O)CCc1ccccc1)C(=O)O	28227961	HEJFJGLJQMIOHR-YADHBBJMSA-N	475.526	3.126	0	1	JGAF	
COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1	28826193	MCBROZCJNODHBG-BPQIPLTHSA-N	499.976	3.032	0	1	JGAF	
CO[C@@H]1CCC[C@H](C(=O)CN2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)C1	38846366	UHFGEKKRWIBCPB-BJESRGMDSA-N	472.626	3.294	0	1	JGAF	
Oc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5cccnc5)CC4)c3n2)c1	45352729	WUPWZRMJIIYLMA-UHFFFAOYSA-N	471.565	3.268	0	1	JGAF	
NS(=O)(=O)c1ccc(Sc2c(F)c(F)cc(F)c2F)c(C(=O)NCCc2ccccn2)c1	49087555	DNLAXQXZFNLJHG-UHFFFAOYSA-N	485.484	3.409	0	1	JGAF	
COCc1nc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)no1	73239850	NRYNGPSRPGKXBU-IBGZPJMESA-N	459.480	3.170	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1	82198272	SJCVANHYVBIFNT-XZUXRINTSA-N	456.583	3.235	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2F)N(C(=O)CP(=O)(OCC)OCC)C1	82198731	NTYXIZIWMPYKSM-ICSRJNTNSA-N	472.494	3.494	0	1	JGAF	
CCCCOCCCNC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1ccco1	82214041	AAHWMGLPTAADGW-FGZHOGPDSA-N	458.555	3.411	0	1	JGAF	
CSCCCNC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1	82220484	MZOPAOZIGZBHOB-UNMCSNQZSA-N	470.639	3.443	0	1	JGAF	
CCOC(=O)C1CCN(C(=O)C[C@H](c2ccc3c(c2)OCO3)c2c(O)cc(OC)cc2OC)CC1	95595562	NPCOTJVZJONWLA-LJQANCHMSA-N	485.533	3.462	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(Cc2ccccc2)C[C@@H]1C	95688138	WJBWAEMDDWABOV-GLDPYIMESA-N	489.638	3.064	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95701313	JGCJXAFJFRIGQK-NJNPRVFISA-N	479.643	3.072	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@H]1CN(C)C(=O)C1CCCCC1	95703073	XEVVMKRQKRWBDJ-GLDPYIMESA-N	480.609	3.402	0	1	JGAF	
CC(=O)N1CCC(Nc2ncc(C(=O)N[C@H]3[C@H]4CC5C[C@@H]3C[C@](O)(C5)C4)c(C3CCCC3)n2)CC1	101585356	RKZHFFSUFNRVLK-GDFIWJQISA-N	481.641	3.226	0	1	JGAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NS(=O)(=O)CC(=O)O)no2)cc1C#N	117389123	WHWVBRZUGHVNRS-LJQANCHMSA-N	482.518	3.054	0	1	JGAF	
CCCc1cnc(N2CCC(Oc3ccn(-c4ccc([S@@](C)=O)cc4)c(=O)c3)CC2)nc1	118659913	JIWSSKVCBQEVAO-YTTGMZPUSA-N	452.580	3.365	0	1	JGAF	
CCCS(=O)(=O)Nc1nc2ccccc2nc1Nc1cc(OC)ccc1CCS(C)(=O)=O	138132219	NCSJNFFCAKIBOU-UHFFFAOYSA-N	478.596	3.121	0	1	JGAF	
C[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccc2ccccc2c1	143847635	QNCLMSLBBOZJSS-LPXFMOJISA-N	454.494	3.205	0	1	JGAF	
CCNC(=O)Nc1nc2cc(-c3cnc([C@@H](O)[C@@H](C)O)nc3)cc(-c3ccccn3)c2s1	144716870	ULPRFGALBOSKOA-XIKOKIGWSA-N	450.524	3.371	0	1	JGAF	
Cn1cc(-c2cc(S(=O)(=O)N3CCCC3)ccc2OC[C@H]2CC2(F)F)c2cc[nH]c2c1=O	146307842	WVLIZFYQAGMEGO-CQSZACIVSA-N	463.506	3.352	0	1	JGAF	
COC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1	169348242	XSFTYKXHCAOFKP-CTDFXDFQSA-N	452.507	3.416	0	1	JGAF	
CC(=O)O[C@@]12C=C(C)[C@H]([C@@H](C)C1)[C@@H]1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12	169370886	RAMUXFACRQWRIT-BMHKEXBGSA-N	479.621	3.108	0	1	JGAF	
O=C(CO)N1CC=C(c2cc3c(-c4cncc(NCc5cccc(F)c5)n4)ccnc3[nH]2)CC1	220326595	PTDPUEHRUNOTDO-UHFFFAOYSA-N	458.497	3.379	0	1	JGAF	
COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)N4CCC[C@H]4CO)CC3)cc12	226053802	JLTPEPZBLJDIDW-IBGZPJMESA-N	464.541	3.450	0	1	JGAF	
CSc1ccc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586934247	DMRNQRTZUOUVNM-LJQANCHMSA-N	483.619	3.399	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(COC(F)(F)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587126714	ZZCNENVFXKPSJE-UHFFFAOYSA-N	481.456	3.198	0	1	JGAF	
CN1C(=O)NC(=O)C12CCN(c1c(Cl)cncc1-c1ccc(-c3cnn(C)c3)cc1)CC2	653842137	OSUSJQOYNWQHEC-UHFFFAOYSA-N	450.930	3.323	0	1	JGAF	
CCOC(=O)C[C@]1(C[C@@H](O)c2ccccc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962970022	QOUGELSUQFOXTP-YVHKJVDXSA-N	453.869	3.489	0	1	JGAF	
CC(C)Oc1ccccc1OCCN1CC[C@@H](NS(=O)(=O)c2cncc3ccccc23)C1	1772600666	RFXYLUUBCRCNTD-HXUWFJFHSA-N	455.580	3.454	0	1	JGAF	
Cc1cc(C2=NN([C@@H]3CC(Br)=NO3)C(=O)Cc3cc4c(cc32)OCCO4)cc(C)c1N	1772619256	JVERKRIPLWWICO-FQEVSTJZSA-N	485.338	3.249	0	1	JGAF	
C[C@@H]1C(=O)[C@@H](C)[C@@H](O)[C@H](C)C(=O)O[C@H](c2cc(O)cc(O)c2)[C@H](C)[C@@H]1Nc1ccccc1O	2356506791	PUFJWNRDGMBDGV-HXZUKSJXSA-N	457.523	3.356	0	1	JGAF	
CCCCCC[C@H](O)C=CC(=O)O[C@@H]1[C@H](C)O[C@]2(C)[C@H](OC(C)=O)[C@H](C)C(=O)O[C@@H]2[C@@H]1C	2356684856	ZLZXAWHFKFHHNF-XFFPFKFGSA-N	454.560	3.092	0	1	JGAF	
CC[C@H](c1nnnn1CCOC)N(Cc1cc2c(C)cc(C)cc2nc1O)C[C@@H]1CCCO1	8772966	ZXHQXEOCQHRWJK-SIKLNZKXSA-N	454.575	3.322	0	3	JGAF	
C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)CCN1C(=O)CCc1ccccc1	61906834	GYYXZIZZBHUNIT-FQEVSTJZSA-N	454.470	3.134	0	3	JGAF	
CN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(Cc4cccs4)c3n2)CC1	4238927	QDVIPTUAXBYHAD-UHFFFAOYSA-N	452.971	3.369	0	1	JGAF	
COc1ccc(-c2nc3ccc(NCc4cccc(F)c4)nc3n(CCNC(C)=O)c2=O)cc1	40954511	WNBLGDQRXMPTRR-UHFFFAOYSA-N	461.497	3.354	0	1	JGAF	
Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NC[C@@H](O)c3cccs3)nn2)CC1	45351338	DXJDBXBFXWUNBP-HXUWFJFHSA-N	450.564	3.409	0	1	JGAF	
O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1sc2c(c1C(=O)NC1CNC1)CCCC2	64540743	DAYKJIKMGPDXEC-UHFFFAOYSA-N	481.544	3.061	0	1	JGAF	
CC(C)(C)OC(=O)N1O[C@H]2CC[C@@H]1C21CCN(c2ccc(N3C[C@H](CN)OC3=O)cc2F)CC1	84668480	PPLIFGHJAYECJA-DBVUQKKJSA-N	476.549	3.410	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1cccnc1)[C@@H](C)CO2	95600851	CIYPIQZDUFYQDU-JXQFQVJHSA-N	496.608	3.467	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95688945	MYTMXMAZMZDXSF-QZTZHPFYSA-N	467.566	3.291	0	1	JGAF	
CCCN(C)C[C@@H]1Oc2cc(-c3ccccc3OC)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95717206	HSEYXKASNYGPAI-GLDPYIMESA-N	476.639	3.473	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cccc(F)c1)O2	95730819	OYMACNCEHZXLLK-HVPMLNLYSA-N	455.530	3.246	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1Cl)CC31CN(C(=O)CN(C)C)C1	95867856	VAEHCXPWBSDNTK-QHCPKHFHSA-N	497.039	3.031	0	1	JGAF	
CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)nc23)cc1	96282533	JWGTVLHHDDDEOE-UHFFFAOYSA-N	477.546	3.016	0	1	JGAF	
O=C(O[C@@H]1CN2CCC1CC2)[C@](O)(c1ccccc1)c1ccc([125I])cc1	101463709	MHBGDNWDRYOZPX-KWZSOMBNSA-N	461.316	3.165	0	1	JGAF	
CO[C@@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C	102475685	WBLGUPWFEQAHGH-YIPFACPZSA-N	487.593	3.009	0	1	JGAF	
COc1c(C#Cc2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C	116448110	SNFDKUMADRJBAK-UHFFFAOYSA-N	469.563	3.210	0	1	JGAF	
COCCOc1cnc2ccn([C@H](C)c3nnc4c(F)cc(-c5cc(C)no5)cn34)c(=O)c2c1	144562805	IASNQBJQLURUKC-CQSZACIVSA-N	464.457	3.176	0	1	JGAF	
N#Cc1ccc([C@H](CN2CCC2)N2CCN(c3ncnc(N)c3-c3ccc(F)cc3)CC2)cc1	219111291	UDEZVIRHXVCHLL-QHCPKHFHSA-N	457.557	3.306	0	1	JGAF	
CN[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1	224415584	RMXXNLMNXXNJPX-QGZVFWFLSA-N	458.444	3.488	0	1	JGAF	
C/C=C(/C)C(=O)O[C@H]1C[C@@H]2C(=O)O[C@H](c3ccoc3)C[C@]2(C)[C@H]2C(=O)CC[C@H]3C(=O)OC[C@]132	238784237	QTGZMIUGSAUUPP-LDCLLVAHSA-N	456.491	3.310	0	1	JGAF	
C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23OC(=O)C=C[C@@H](C)[C@H]1O	253671311	JDIDLBCBCVLVMU-IBSUXXBLSA-N	465.590	3.198	0	1	JGAF	
CC[C@@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3nncc4ccc(C(F)(F)F)cc34)C2)CC1	261135897	MAUMJEHWJHGFIG-LXGCGDOSSA-N	465.520	3.191	0	1	JGAF	
CCC(=O)CC[C@@H](/C=C/[C@H]1[C@H](OC(C)=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O	299827748	RIGNIEQLKLSKOL-RLOFWGIPSA-N	466.571	3.452	0	1	JGAF	
COC(=O)c1cc(O)cc(O)c1[C@@]1(c2c(O)cc(C)cc2O)CC(=O)c2cc(C)cc(N)c2O1	587400754	SUEGNCKLWZLAEZ-RUZDIDTESA-N	465.458	3.404	0	1	JGAF	
O=C(NCCCCN1C(=O)[C@@H]2C[C@H]3COC[C@@]32c2ccc(Cl)cc21)N1Cc2ccncc2C1	1772586943	SISANVSVTAAEDU-HMHJJOSWSA-N	466.969	3.491	0	1	JGAF	
COc1ccc(CNc2nc(N3C[C@@H]4C[C@H]4[C@H]3CO)ncc2C(=O)NCc2ccccc2)cc1Cl	1772657431	QTUWHCRYSKMASA-NNMXDRDESA-N	493.995	3.498	0	1	JGAF	
Cc1nccn1CCCNC(=O)/C=C/c1cn(-c2ccc(S(C)(=O)=O)cc2)nc1-c1ccncc1	1857655385	JDLNHXKXTRGVJE-RUDMXATFSA-N	490.589	3.062	0	1	JGAF	
Fc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccc(Cl)nc3)[nH]c2c1F	1857760600	JYIDOOYLGITHSS-UHFFFAOYSA-N	497.897	3.467	0	1	JGAF	
C[C@@H]1N[C@H](C2CCC(CCCCC[C@](O)(CNC3(C)CCNCC3)CC(=O)O)CC2)CC[C@@H]1O	2356292231	FMVGSTVBULMVOF-ZBMFAKSCSA-N	481.722	3.182	0	1	JGAF	
COc1ccc(C(=O)N[C@@H]2CCC[C@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)cc1	2356368204	MLRMJMISMWFLMY-GHTZIAJQSA-N	473.520	3.037	0	1	JGAF	
COc1c(-c2ccccc2)cc(O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@@H]2O)c(-c2ccccc2)c1O	2356704710	DWAQMWPHCVWJMI-SBJAYZTMSA-N	450.443	3.160	0	1	JGAF	
CC=C(C)C(=O)OC(C)(C)[C@]1(CC2=CCNC(N)=C2)Cc2cc3cc(CCCO)c(=O)oc3cc2O1	2356821848	GFHVEDZBRPZJRF-NDEPHWFRSA-N	494.588	3.399	0	1	JGAF	
COCC1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2cccc(Oc3ccccc3)c2)CC1	11841851	QSUZWQYEUYKDTP-XMMPIXPASA-N	451.567	3.054	0	3	JGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](C(C)C)C(=O)N2	755988	QZCZPGSEEZDCFI-LOSJGSFVSA-N	498.668	3.120	0	1	JGAF	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C	13516120	FVOBWOKIKIDXMP-FHWLQOOXSA-N	499.530	3.201	0	1	JGAF	
CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cncc(Cl)c4)ccc3N2C1	13982546	VYLKGDRUXSEZMN-INIZCTEOSA-N	488.997	3.408	0	1	JGAF	
COc1cc2c(cc1O)[C@H](c1cc(OC)c(O)c(OC)c1)[C@H](COC(C)=O)[C@@H](COC(C)=O)C2	15270997	BIFQTLQVGXVHMQ-YJLYGGOZSA-N	474.506	3.170	0	1	JGAF	biogenic
O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1C[C@H]2CC[C@@H]1C2	27214612	GVQXXGAXPNKSFA-NWDGAFQWSA-N	489.315	3.350	0	1	JGAF	
CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(N4CCC[C@H](CO)C4)nc3c2)n1	27527005	JEZYWIFDUXQXLQ-IWHGQQBYSA-N	482.606	3.366	0	1	JGAF	
C#CCNC(=O)C[C@@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43554210	QFEJSWUBGCXXSG-ZZFRZPPWSA-N	475.655	3.073	0	1	JGAF	biogenic
Cc1ccc(-c2nc(C(=O)N[C@H](COCc3ccccc3)C(=O)OCCN(C)C)co2)cc1	82074584	UODSYPNSRHJPMB-JOCHJYFZSA-N	451.523	3.070	0	1	JGAF	
CC[C@@H](COC)Nc1nc(N(C)CCN(C)C(=O)c2ccoc2)nc2cc(OC)c(OC)cc12	82118131	MIHIJQRRPYTKCE-KRWDZBQOSA-N	471.558	3.285	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O	82197811	CZGIHXSIXLCQQO-POTDNYQPSA-N	494.632	3.276	0	1	JGAF	
O=C(CCc1cccnc1)Nc1c2n(c(=O)n(Cc3ccsc3)c1=O)[C@H](c1ccccc1)CN2	82213067	SEQVSSUNGWBVSM-FQEVSTJZSA-N	473.558	3.101	0	1	JGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C	82236711	UYKNPKAIIUOASR-RBBKRZOGSA-N	493.048	3.156	0	1	JGAF	
CCOc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N	84670197	QNARTEMYCRFHBN-ZHRMCQFGSA-N	478.630	3.211	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(C)=O)C[C@@H](C)[C@@H](OC)CN(C)C3=O)cc1	95689304	WLFCSTFPAYFGAE-GAKIBJFNSA-N	497.592	3.300	0	1	JGAF	
CCCC(=O)N1CCC2(CC1)CN(C(=O)Cc1ccccn1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	95796423	VWMSFQSUXBPVII-QHCPKHFHSA-N	490.604	3.350	0	1	JGAF	
Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5cn(C)cn5)C[C@@H]34)cc2)c1	95873781	QKDZBPPOMHIQFZ-BFLUCZKCSA-N	480.634	3.009	0	1	JGAF	
O=C1[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1	96169512	QLGSFDRAOBTLSJ-BEFAXECRSA-N	454.470	3.301	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC(=O)[C@@H](c2ccc3c(c2)OCO3)c2cn(C)c3cc(CO)ccc23)cc1	103296387	ZJAICLYAYAWLME-VWLOTQADSA-N	492.553	3.345	0	1	JGAF	
Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(O[C@@H]4COCC[C@H]4O)ccc3F)nnc12	145786421	JBYJYVLGBGPXJL-HZPDHXFCSA-N	463.391	3.334	0	1	JGAF	
Cn1ncc2c1[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)[C@H]1[C@H]3C[C@H]4C[C@@]1(C2)C[C@]4(C)O3	195146108	YQFJLFIRBMHTJS-UGWHQSRMSA-N	481.549	3.336	0	1	JGAF	
Cc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-c3ncccn3)c2)c1F	205655520	VPQUBVYYWSMYEA-HXUWFJFHSA-N	458.497	3.256	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](F)[C@](C)(N)CC1	209926276	BKNHHSSJOBKGEW-LHSJRXKWSA-N	479.532	3.312	0	1	JGAF	
Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cncc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)c1	225930333	WYRLSEFOYJPMSO-ZWKOTPCHSA-N	469.464	3.242	0	1	JGAF	
O=C(O)CCC/C=C/C[C@@H]1[C@H]2CC[C@@H](O2)[C@H]1CNC(=O)CNC(=O)CSc1ccccc1	253635965	SPDCRJBFMONBLH-XSWJXHDVSA-N	460.596	3.006	0	1	JGAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(Cl)cc(Br)cc4[nH]3)cc2)CC1	586956599	PDBFCATWBRZTDJ-UHFFFAOYSA-N	497.802	3.499	0	1	JGAF	
CCOC(=O)[C@H]1CC(=O)[C@H](C(=O)OCC)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587345533	FRXUBSNOBCTOIM-HADKFRGNSA-N	484.476	3.351	0	1	JGAF	
O=C1NCC[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)[nH]c21	587544508	NYBVDIMSFWZAOO-IIBYNOLFSA-N	455.264	3.473	0	1	JGAF	
O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@]2(CCN(Cc3cccnc3)C(=O)C2)N1	962922473	CUHPOLFSBOQWHX-OZXSUGGESA-N	459.502	3.196	0	1	JGAF	
CC(C)(C)NC(=O)N1CCn2c(c(C(N)=O)c(-c3ccc(C(=O)NC4CC4)cc3)c2C2CC2)C1	1772581366	MCZLPBOEINQQCP-UHFFFAOYSA-N	463.582	3.347	0	1	JGAF	
C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4nc5c(s4)CN(C)CC5)nc32)c1	1772590945	YUFAYWQNRFBZQT-UHFFFAOYSA-N	473.562	3.402	0	1	JGAF	
Cc1cc2cc3c(c(O)c2c(O)n1)-c1c2c(c4oc5c(c(=O)c4c1O)[C@H](O)CC[C@@H]5O)OCO[C@@H]2C3	2356619275	ZAFCJCOJXXHALN-FRRDWIJNSA-N	491.452	3.258	0	1	JGAF	
CC1=C[C@H](CNS(=O)(=O)c2ccc(F)cc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCCN(C)C	2356765524	YCOJXYVBGLIIIU-NNMXDRDESA-N	453.624	3.027	0	1	JGAF	
COc1ccc([C@@H]2[C@H](C(=O)N3CCOCC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1	4035425	JOPKAXIFJPBNNI-HYBUGGRVSA-N	484.549	3.064	0	3	JGAF	
O=C(O)c1ccc(CCN2C(=O)CCN2CC[C@@H](O)Cc2cccc(C(F)(F)F)c2)cc1	13974390	UCAFZBFLCPWPLH-HXUWFJFHSA-N	450.457	3.389	0	1	JGAF	
CC(C)c1ccccc1N1CCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)CC1	29227833	ANMDYIBJAGDPSR-XMMPIXPASA-N	475.637	3.405	0	1	JGAF	
CCOC(=O)c1c(C(F)(F)F)nn2c(=O)n(-c3ccc(Cl)c(C(F)(F)F)c3)nnc12	35245094	ZYCMPWNWZIHUQJ-UHFFFAOYSA-N	455.702	3.143	0	1	JGAF	
O=S1(=O)CCCCN1c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12	40380798	PKDXCDDPOQGIND-UHFFFAOYSA-N	455.471	3.045	0	1	JGAF	
COC(=O)c1cc(-c2ccc(I)cc2)n(-c2ccc(S(C)(=O)=O)cc2)n1	66111952	AGKOQQFGWBTQAA-UHFFFAOYSA-N	482.299	3.334	0	1	JGAF	
COc1ccc(CCNc2nc(N3CC[C@@H](NC(C)=O)C3)nc3cc(OC)c(OC)cc23)cc1OC	82128599	ZTNBMONZOHLPBS-GOSISDBHSA-N	495.580	3.034	0	1	JGAF	
COc1cccc(CNc2nc(N[C@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)c1	82130480	XVHUKAZMHWNTFA-SFHVURJKSA-N	451.527	3.348	0	1	JGAF	
CCC[C@@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1	84618502	MYRWGVLSDRMVLI-FCHUYYIVSA-N	479.543	3.488	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)NC[C@H](C)[C@@H](OC)CN(C)C3=O)c1	95687596	SWRDXXXACXRYEW-MFEFFIJZSA-N	455.555	3.041	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O	95702062	IINQSCAGDTZQOV-OHUGHZGNSA-N	496.633	3.044	0	1	JGAF	
CCCNC(=O)N1CCC2(CC1)CN(C(=O)CCC)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	95868627	KTMGDMKHXFHHLU-HXUWFJFHSA-N	456.587	3.305	0	1	JGAF	
COc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5ccncc5)cc4)[C@@H]3C2)c1	95873611	SWKAUJYJFANBRE-OYUWMTPXSA-N	493.629	3.371	0	1	JGAF	
C[C@@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)c1ccccc1	95886022	GJTYTIMKVRFBBJ-JCTDHXFVSA-N	485.556	3.234	0	1	JGAF	
Cc1ccsc1CCNC(=O)C1CCC(CNc2c(N3CCC(C)CC3)c(=O)c2=O)CC1	102359702	PMVGGYUBMMIOBO-UHFFFAOYSA-N	457.640	3.466	0	1	JGAF	
CCCNC(=S)NS(=O)(=O)c1ccc(N2N=C(c3ccc(Cl)cc3)CCC2=O)cc1	103168327	JIYFUOZHYJXPIL-UHFFFAOYSA-N	465.000	3.434	0	1	JGAF	
COc1ccc([C@@H]2[C@H](C)C(=O)C[C@H](c3ccc(OC)cc3)N2C(=O)CN2CCN(C)CC2)cc1	169290236	XVFSJTAUHZXSRW-BRBPODBZSA-N	465.594	3.171	0	1	JGAF	
Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@@]1(C)C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2	169294340	IDOZZJFHEYUHMV-NGSCZXDSSA-N	467.031	3.247	0	1	JGAF	
COc1cc(-c2noc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)n2)ccc1Cl	221668904	HCGGGZYFGAZWQP-MISXGVKJSA-N	460.878	3.068	0	1	JGAF	
COc1cc(NC2=Nc3nccn3[C@H](Cc3ccccc3NC(C)=O)N2)cc(OC)c1OC	299856847	CHVMTQZQIFDKGF-HXUWFJFHSA-N	450.499	3.311	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)c(OC)c1OC	299881823	OSAIGZQNNOSULS-WOOVXOMTSA-N	497.592	3.290	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc([C@@H](N)CCCNC(=O)OCc3ccccc3)[nH]c2c1	587259525	JLZFLHZUADKRTK-IBGZPJMESA-N	473.599	3.348	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CNC(=O)CCC(=O)O)(c2ccccc2F)N1	587726516	JMHUZESFDDEUBQ-QKVFXAPYSA-N	467.310	3.486	0	1	JGAF	
CC(C)=CCC/C(C)=C/CO[P@](=O)(O)O[P@](=O)(O)OCC[C@](C)(O)[C@@H](F)C(=O)O	914431214	ACYPMTKDKJZHBJ-WEJWTIOFSA-N	462.344	3.494	0	1	JGAF	
O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@H](c3cc4cc5c(cc4nc3O)OCCO5)N12	962667396	NRHCZGGGASTAJK-GJZUVCINSA-N	457.486	3.448	0	1	JGAF	
CCOC(=O)C(=O)C[C@]1(c2ccccc2C)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963143414	LXQHEKJONMINSV-XDHUDOTRSA-N	488.562	3.464	0	1	JGAF	
Cc1cnc([C@](C)(CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)o1	1772611215	KBDNERQTCHZMGK-QHCPKHFHSA-N	456.449	3.434	0	1	JGAF	
O=C(N[C@H]1CC(F)(F)C[C@H]1Nc1cnc(C(F)(F)F)cn1)c1ccccc1-n1nccn1	1772615401	YPQRRFHXHDMNBY-OLZOCXBDSA-N	453.375	3.084	0	1	JGAF	
Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)N(C)CCO)c12	1772649348	JVBXNWXTZFQHOD-OAHLLOKOSA-N	489.573	3.398	0	1	JGAF	
CN1C(=O)S/C(=C\c2cc(OCc3cnc(N(C)C)nc3)c(O)cc2Br)C1=O	1857551041	OREXMDWEOIPYHB-WCSRMQSCSA-N	465.329	3.256	0	1	JGAF	
Cc1nc2cc(C)c3c(N)c(C(=O)NCc4ccc(S(=O)(=O)C(F)(F)F)cc4)sc3n2n1	1857609061	BZRFTUSZTIRPAQ-UHFFFAOYSA-N	483.497	3.367	0	1	JGAF	
NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)C2CCCCC2)cc1Cl	1857618878	ICDSIUVYLWJHJY-UHFFFAOYSA-N	471.000	3.024	0	1	JGAF	
CSc1ccccc1[C@@H](c1ccc(F)c(F)c1)N1[C@@H]2COCCN2C(=O)c2c(O)c(=O)ccn21	1911583833	DPYISMSIDUTUAT-NHCUHLMSSA-N	485.512	3.094	0	1	JGAF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)COS(=O)(=O)O	2356342655	CBOVWLYQUCVTFA-GVNFVFRUSA-N	492.612	3.142	0	1	JGAF	
CC(C)[C@H](O)[C@@H](O)C[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356431738	CMQFLGLLNCCPHC-BKQYAGBWSA-N	452.676	3.352	0	1	JGAF	
CC=C(C)C(=O)O[C@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCO	2356574897	SEXSSDIJHDAZJS-DCFHFQCYSA-N	496.512	3.318	0	1	JGAF	
COc1cc(OC)c2ccc(=O)oc2c1[C@H](CC(=O)N1CCOCC1)c1ccc(N(C)C)cc1	13661503	FTBAUYNAXYJVGK-HXUWFJFHSA-N	466.534	3.257	0	3	JGAF	
CC(C)C[C@H]1Nc2ncnc(N3CCOCC3)c2N(Cc2ccc(Br)cc2)C1=O	36382440	KXMAEZAJIVEYAM-QGZVFWFLSA-N	460.376	3.449	0	3	JGAF	
C[C@@]1(C(=O)NS(=O)(=O)Cc2ccccc2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1	61930284	PTXZHIKEFNWWSX-QFIPXVFZSA-N	460.983	3.399	0	3	JGAF	
COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4OC)cc3C(=O)N2C)O1	203473805	LRDJLKCIQJFBJI-ZWDAVXSWSA-N	483.521	3.283	0	3	JGAF	
CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCN2CCOCC2)cc1	4205515	IWDAGINXWYZDNA-GGAORHGYSA-N	457.958	3.279	0	1	JGAF	
COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1	4296373	IIQIOTOTSXMERN-KAGYGMCKSA-N	471.941	3.234	0	1	JGAF	
Cn1c(=O)c2c(ncn2CCCN2CCC(C(c3ccccc3)c3ccccc3)CC2)n(C)c1=O	13603627	YJWWBNSDIIFYRN-UHFFFAOYSA-N	471.605	3.368	0	1	JGAF	
CN1CCC[C@H]1CCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2	14964798	RTHIORZAORGWSC-SFHVURJKSA-N	485.606	3.279	0	1	JGAF	
COc1cc(C[C@@H](COC(C)=O)[C@@H](COC(C)=O)Cc2ccc3c(c2)OCO3)cc(OC)c1O	15272005	MUMXMGJVVACIFK-UXHICEINSA-N	474.506	3.282	0	1	JGAF	biogenic
CC1(C)CC2(CC(C)(C)c3cc(S(=O)(=O)O)c(O)cc32)c2cc(O)c(S(=O)(=O)O)cc21	26154845	KCRHWRGGABYXEI-UHFFFAOYSA-N	468.549	3.240	0	1	JGAF	
C#CCNC(=O)C[C@@H]1c2nc(NC(=O)CCCCC)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C	36361996	JRHIOYYLJPVGTG-JPLPMITHSA-N	475.655	3.217	0	1	JGAF	biogenic
O=S(=O)(c1ccccc1-c1ccc(CN2CCC(CCO)CC2)cc1)N1CCCC[C@H]1CO	72114858	PXMRCXLAHHSQJX-DEOSSOPVSA-N	472.651	3.484	0	1	JGAF	
COC(=O)C[C@H]1CC(c2ccc(OC(=O)C[C@H]3CC(c4ccc(OC)cc4)=NO3)cc2)=NO1	82153967	LLBRDNBTONKYLP-WOJBJXKFSA-N	452.463	3.240	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1	82199589	CQHIGSAWDCPENX-ZNYMZUNZSA-N	469.626	3.346	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)N(C(=O)c2cnccn2)C1	82219515	RSANAXDYYFGDES-HKUYNNGSSA-N	466.460	3.091	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCC2)Oc2ncc(Br)cc2C1=O	95701874	YTHOKDCUFQOJKO-VCBZYWHSSA-N	454.409	3.186	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(C)=O)CC31CN(C(=O)Nc2ccc(F)cc2F)C1	95868773	JJCPZYRRASJREE-HXUWFJFHSA-N	470.476	3.136	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cscn3)ccc2OC[C@@H]2O[C@@H](CC(=O)N3CCCCC3)CC[C@H]21	95888173	XTBTWIBDCYHIOH-ZNLUXHQJSA-N	498.605	3.179	0	1	JGAF	
COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)CC5CC5)ccc4O[C@@H]3[C@H](CO)O2)cc1	95899937	FBZRNJNTPVXCBG-QNKJOHNESA-N	480.561	3.135	0	1	JGAF	
Cc1cc(-c2cnn(C)c2)cc(-c2cnc(N)c(C(=O)NC3[C@H]4CC5C[C@H]3CC(O)(C5)C4)n2)c1	101503495	YILGBSLNSQNFHH-NPEWQSAKSA-N	458.566	3.104	0	1	JGAF	
OCCN1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1	117687705	GBCXEBUZWHRFBW-UHFFFAOYSA-N	476.560	3.487	0	1	JGAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NS(=O)(=O)CCCO)no2)cc1C#N	202713450	NADPAPLNRBNLLB-OAQYLSRUSA-N	482.562	3.352	0	1	JGAF	
COc1ccc2c(c1)c(CC(=O)N1[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@@H]31)cn2C(N)=O	205039723	KPMQAHFTFYYQQU-OREJSRFESA-N	498.942	3.218	0	1	JGAF	
CCc1cccc(NC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CC4)C(N)=N3)s2)n1	217748680	QSAWERYBYXJFPA-SFHVURJKSA-N	452.989	3.145	0	1	JGAF	
CC(C)Cc1cc(CNC(=O)C2[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]23)nn1-c1ccccc1	220239392	AWLQMQFWSWAXDJ-ZEQRLZLVSA-N	478.618	3.254	0	1	JGAF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](CO)(c3ccccc3)CC2)C1	253992134	RMJJBIQFUDVPQN-RZFKFIIISA-N	489.538	3.109	0	1	JGAF	
Cc1nc(NS(C)(=O)=O)sc1-c1nc2c(I)cnc(Cl)c2[nH]1	586951460	OOKBBEVJDYIALX-UHFFFAOYSA-N	469.717	3.019	0	1	JGAF	
COCc1nnc(N2C[C@H]3COC[C@]3(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1	1857604229	XYZWCVWGQUACKI-RCDICMHDSA-N	459.909	3.014	0	1	JGAF	
Oc1n[nH]c2c(I)c(-n3cccc3)c(I)cc12	1857636455	IERQBVCNAZJMLL-UHFFFAOYSA-N	451.005	3.268	0	1	JGAF	
CN(C(=O)c1cccc(C(F)(F)F)c1)[C@@H]1CCO[C@H](c2n[nH]c(-c3cnc4n3CCOC4)n2)C1	1911572349	YOEMHPNSBSSSHI-WBVHZDCISA-N	476.459	3.210	0	1	JGAF	
COc1ccccc1N1CCN(C[C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)Nc2ccccc2)CC1	2356298087	SPNOTEDIWBMPSV-ZDXQCDESSA-N	463.626	3.349	0	1	JGAF	
CC(=O)O[C@@H]1CC[C@H](C)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccccc4)[C@@]12CO)[C@H]3OC(C)=O	2356454512	ODHUPEOSJSURJK-OVXXBXSVSA-N	474.550	3.052	0	1	JGAF	
Cc1cc(O)cc(O)c1C(=O)c1c2c3c(c(O)cc(C)c3oc1=O)C(=O)c1c(O)cc(O)cc1-2	13373599	XDYWIHGBFULPRQ-UHFFFAOYSA-N	460.394	3.380	0	1	JGAF	biogenic
Cc1cc(O)cc(C)c1C[C@H](N)CN1Cc2ccccc2C[C@H](NC(=O)Cc2ccccc2)C1=O	13644492	QRIQVBATGIEMJM-IGKIAQTJSA-N	471.601	3.191	0	1	JGAF	
CCOC(=O)c1cnc(CCOC)nc1NCc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	13832818	WTGSLHQGTYIYFQ-UHFFFAOYSA-N	459.510	3.301	0	1	JGAF	
COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@@H](c2ccc(Cl)cc2)C(C#N)(C#N)[C@H]1c1ccccc1	17173039	ADTNXTPQRBUTHU-ZGXWSNOMSA-N	450.878	3.402	0	1	JGAF	
COc1ccc2ccc(S(=O)(=O)N[C@@H]3CCN(Cc4cc5c(N)nccc5s4)C3=O)cc2c1	26572206	UEHSPPUZTYSQIQ-HXUWFJFHSA-N	482.587	3.120	0	1	JGAF	
COc1ccnc(NCCCCc2noc(C[C@@H](CC(=O)O)c3ccc4c(c3)OCO4)n2)c1	28568855	KIOVJZCZUNJXQB-INIZCTEOSA-N	454.483	3.438	0	1	JGAF	
O=C(NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccno4)n[nH]c2-3)C(=O)O1)c1cccnc1	28949361	NLTMKEZTBUXDCU-SFHVURJKSA-N	470.489	3.371	0	1	JGAF	
CCNc1nc(N2CC[C@@H](NC(=O)CCOc3ccc(F)cc3)C2)nc2cc(OC)c(OC)cc12	82119162	XGDOWCQHBLZOAS-QGZVFWFLSA-N	483.544	3.382	0	1	JGAF	
COc1cccc(OC)c1CNc1ncc(C(=O)N2CCOCC2)c(-c2ccc(F)cc2)n1	82139336	OIADXUWQGOQYLO-UHFFFAOYSA-N	452.486	3.384	0	1	JGAF	
NC(=O)[C@@H]1CCCN(c2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccccc3F)n2)C1	82152498	YWLOQAODABAXOI-QGZVFWFLSA-N	465.504	3.096	0	1	JGAF	
C/C(=C/C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1)C(F)(F)F	84742471	XGCMRFLCXFLEAF-YPKPFQOOSA-N	477.505	3.375	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)c1cccnc1	95699680	CBQGBXGYJCZTAO-YZZKKUAISA-N	464.566	3.036	0	1	JGAF	
C[C@H]1C[C@]2(O)C(=O)[C@@]3(C)[C@H]4[C@H](CC[C@@]3(C)[C@H](O)[C@H]2[C@H]1OC(=O)/C=C/c1ccccc1)C(C)(C)[C@@H]4O	96927197	ZPRFHHPYSLMQTE-AWZHKKSRSA-N	482.617	3.382	0	1	JGAF	
CC[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(Br)o1	101129412	XSINIJBRURGTOY-NSHDSACASA-N	462.300	3.352	0	1	JGAF	
N[C@H]1CC[C@H](Nc2c(C(=O)NCc3ccccn3)nc(Br)c3cccnc23)CC1	103064372	VZXIWXPLEIVOLO-OKILXGFUSA-N	455.360	3.399	0	1	JGAF	
CNS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1	146697792	RYGLUCVWCZVXKP-UHFFFAOYSA-N	460.462	3.480	0	1	JGAF	
Nc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1OCCO	169704760	YEZYAHOOMMGLLK-UHFFFAOYSA-N	487.442	3.095	0	1	JGAF	
COCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCNCC1	218064424	KBUPLPBZRGPNCS-UHFFFAOYSA-N	452.584	3.062	0	1	JGAF	
Cc1cc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1C	586938970	YNOISDPZEFAMGO-INIZCTEOSA-N	455.989	3.287	0	1	JGAF	
CCCCc1cc2c(O)nc(O)nc2nc1CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)O	587562001	ZQWWEAVJMSHLMX-WLSLLTFPSA-N	471.554	3.479	0	1	JGAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N2CCS(=O)(=O)CC2)cc1	587615134	WMABXQJFLCDORL-QPPBQGQZSA-N	451.500	3.330	0	1	JGAF	
COc1ccc(Cl)c(OC2CN([C@H](C)c3nc(O)c4cnn(C5CCOCC5)c4n3)C2)c1	1772576109	KQSAPKLEDQKZBK-CYBMUJFWSA-N	459.934	3.370	0	1	JGAF	
C[C@H](O)[C@@H](O)c1cnc(N2CCN(C(=O)Nc3nc4cc(F)ccc4s3)C[C@H]2C)c(F)c1	1772633054	ZATUJVIEPXVGPT-FTLABTOESA-N	463.510	3.126	0	1	JGAF	
COc1cc2c(cc1OC)C(=O)[C@@H](Cc1cc[n+](Cc3cccc(Cl)c3)cc1C(N)=O)C2	1772635676	NQJJXIHXKYJTFG-SFHVURJKSA-O	451.930	3.390	0	1	JGAF	
N=C1C[C@@H](C(F)(F)F)[C@]2(COc3ccc(NC(=O)c4cnc(OCC(F)(F)F)cn4)cc32)N1	1857563534	NHPOYCGIZBWSCG-CXAGYDPISA-N	475.349	3.407	0	1	JGAF	
CCOC(=O)C1=C2CNCCN2C(c2nccs2)=N[C@@H]1c1ccc(F)cc1Br	1857630217	IFSHKKXVMIXRNS-MRXNPFEDSA-N	465.348	3.269	0	1	JGAF	
OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@H](NCc2cccnc2)C[C@H]1O	2356288705	JLAZZHRZNYJGKU-FNAHDJPLSA-N	458.484	3.248	0	1	JGAF	
CCOC(=O)[C@@H]1CCCN(C(=O)Cn2ncc3c(C)n(Cc4ccc(Cl)cc4)c(C)c3c2=O)C1	8611183	IVWKFWKRRGHYBU-LJQANCHMSA-N	484.984	3.318	0	1	JGAF	
COc1ccc([C@@H]2N[C@@](CC(C)C)(C(=O)O)[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]23)c(OC)c1	9598093	KKJFLNXICLTRFA-OYSWMMLKSA-N	482.533	3.032	0	1	JGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)COc4ccccc4Cl)CC3)cc21	13179000	VVUUJKPOUPOFGJ-UHFFFAOYSA-N	487.915	3.240	0	1	JGAF	
CC[C@@H](C)CC(=O)O[C@@H]1C=C2C(COC(=O)CC(C)(C)O)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@@]12CO2	14771223	OOOMMEPVIHNIQK-IIRMXRRASA-N	494.581	3.193	0	1	JGAF	endogenous,in-man
COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCN1C(=O)c3ccccc3C1=O)C2	14947219	ZZSASQDHMTTXGO-AMAALNMCSA-N	474.557	3.297	0	1	JGAF	
COC(=O)/C=C1/C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@@H]12	27100670	NRCRSFNWCBHVIT-JUKZXFSCSA-N	493.537	3.151	0	1	JGAF	
COC(=O)[C@@H](N)Cc1cn(CCOc2ccc(/C=C3\SC(=O)NC3=O)cc2)c2ccccc12	29393276	ISTTWSMJSBCJEN-VFAFIFLJSA-N	465.531	3.087	0	1	JGAF	
Cc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)N(C3CC3)C(=O)[C@H]24)c1	34847072	GIZBEHHNMJHKBD-RKTQGHJESA-N	477.605	3.187	0	1	JGAF	
CC[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N[C@H]2CCOC[C@H]2OC)C1	35834671	ZWOZFVJXMYUGLE-AWWSKVOZSA-N	484.563	3.091	0	1	JGAF	
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)c2ccsc2)CC1	40421383	HRLDFMVGXMQTLP-UHFFFAOYSA-N	451.976	3.291	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccccc2)CC[C@@H](N[C@H]2CCOC[C@H]2F)C1	66097553	KLTDSWXNEIJHCK-UCCYKASQSA-N	457.590	3.023	0	1	JGAF	
COc1ccc2c(c1)C[C@H](c1nc3c(N(C)CCN(C)C)cc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2	66100679	PWTYIDPJMNLJKQ-SFHVURJKSA-N	474.565	3.038	0	1	JGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CC(C)C	82165790	FAXRFEOKTFVWIZ-RPWUZVMVSA-N	486.657	3.201	0	1	JGAF	
CCCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1	82197565	CBKZBJUQKUEIKX-DQEYMECFSA-N	479.621	3.294	0	1	JGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CC(C)C	82235811	WZPNKAYJQRHKTQ-XZOQPEGZSA-N	486.657	3.201	0	1	JGAF	
CC[C@@H](C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C	82236416	UUTVZUIGVIGCSA-NGXZDTIWSA-N	494.636	3.122	0	1	JGAF	
CC1(C)O[C@@H]2OC(=O)C=C[C@]23[C@@H]1CC(=O)[C@]1(C)[C@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	95619884	ZYPFSBYGJYBBBK-IHIMYNMOSA-N	468.502	3.261	0	1	JGAF	endogenous,in-man
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@@H](C)N(C)C[C@@H]1C	95687462	KCDFBMJFIMZSPM-ZSDSOXJFSA-N	473.574	3.371	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)c1ccncc1	95716562	AFRNSCQDZLFFKD-IXFSTUDKSA-N	464.566	3.036	0	1	JGAF	
CC(C)(O)c1cn([C@@H]2C[C@@H]3O[C@@H](CO)CC[C@@H]3O[C@@H]2CCc2ccc(-c3ccncc3)cc2)nn1	95793579	NSXDYFXLAOEDPJ-LFCBLZOASA-N	478.593	3.439	0	1	JGAF	
CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95846475	DGSOXKKLHVIDDH-CMCWBKRRSA-N	492.661	3.231	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccccc1)CC31CN(C(=O)NC(C)C)C1	95867452	DHNWXHJFRKHAGB-OAQYLSRUSA-N	462.550	3.037	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3nccs3)N(Cc3ccccc3F)[C@@H]21	95879946	RPBMJJMCLQSTRW-PDSOKGPNSA-N	480.565	3.280	0	1	JGAF	
CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4Cl)cc3C(=O)N2C)O1	95888907	UHDLLTHCROIAGO-PAXLWEDBSA-N	471.941	3.109	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H]2O[C@H](CC(=O)NC3CCC3)CC[C@H]21	95892104	YQKQVGSXJQSTBB-PWWKTKHKSA-N	491.588	3.307	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccnc1	95899961	KHTXJSOYOADPSJ-YXOQKGKWSA-N	488.544	3.427	0	1	JGAF	
COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N(C)C)cc1C	96922842	OQFJVKISHDFZAI-UHFFFAOYSA-N	490.608	3.482	0	1	JGAF	
CN1CCN(CCNC(=O)c2cn(-c3ccc(F)cc3F)nc2-c2ccccc2Cl)CC1	96938548	UQIHKLLTNSDJTM-UHFFFAOYSA-N	459.928	3.448	0	1	JGAF	
CO[C@H]1[C@@H]([C@@H]2CC(=O)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)O[C@@H]2OC(C)(C)O[C@H]12	103292169	CINGBGJIAQYWBP-LKAHAZCJSA-N	466.534	3.301	0	1	JGAF	
O=c1c(N2C[C@H]3CNC[C@@H]3C2)nc2ncccc2n1C1CCN(C2CCCCCCC2)CC1	114710317	RVCUOIJKDXETPG-WOJBJXKFSA-N	450.631	3.197	0	1	JGAF	
CNC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cnc6ccccc6c5)nc4c32)CC1	118542458	UZFQBBSEUAZMAI-UHFFFAOYSA-N	467.533	3.475	0	1	JGAF	
C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C#N)c(C(F)(F)F)c3)cc2)n1)C(N)=O	142384984	RJZQOYOJWXWNKD-NSHDSACASA-N	470.411	3.211	0	1	JGAF	
COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)NCCCN5CCOCC5)cc4c3)n2)c1	144188735	CHKVHERQQBXYDJ-UHFFFAOYSA-N	487.564	3.224	0	1	JGAF	
Cc1cccnc1CN1CC[C@@]2(NC(=O)N(c3ccc(-c4ccccc4)cc3)C2=O)[C@@H](C(=O)O)C1	169727846	QTFWXVJHEFHBIN-AJTFRIOCSA-N	470.529	3.459	0	1	JGAF	
CCN(CC1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1	203851987	KYQQNFMTDLVAEN-UHFFFAOYSA-N	477.590	3.099	0	1	JGAF	
CCc1cc(Nc2ncc(F)c(-c3cnc4cccnn34)n2)cc(OCCN2CCC(O)CC2)c1	205186494	VZWXALUQDOYOJQ-UHFFFAOYSA-N	477.544	3.467	0	1	JGAF	
CO[C@H]1CO[C@H](c2c(NC(=O)c3nc(-c4cc(Cl)ccc4F)sc3N)cnn2C)CC[C@H]1N	216888871	RPZQNUBZVSZLDG-KBMXLJTQSA-N	494.980	3.364	0	1	JGAF	
COc1cc2c3c(c1)O[C@@]1([C@@H](C2)C3=O)C2(CCC(OC)CC2)NC(=O)[C@]1(O)c1cc(C)ccc1C	587438106	CIRFHFXGUCMNMD-PIDVLQPUSA-N	477.557	3.144	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C(F)(F)F)nn2S(=O)(=O)N(C)C)N1	587722717	SOZXSPDNXOSCEW-ANRSDYALSA-N	485.301	3.082	0	1	JGAF	
CCOC(=O)C1=CN(CCF)c2c(cc(F)c(F)c2F)[C@@]12NCCc1ccc(C(=O)N(C)C)cc12	962930437	YDJZRMRUMQRBIT-RUZDIDTESA-N	491.485	3.432	0	1	JGAF	
CCCCC[C@@]1(CCC(=O)N[C@H]2CCOC2=O)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962973309	VVYDJHUTBJPZER-DMPWYTOCSA-N	472.916	3.205	0	1	JGAF	
Cc1cc2c(cc1C)[C@@]1(CCO2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963688782	VWTYXIZDAILVRM-IALVYGIMSA-N	486.568	3.443	0	1	JGAF	
CCn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2ccc(C(=O)NCCO)cc21	1857614555	JSNSZGHPSCHSQD-UHFFFAOYSA-N	451.473	3.341	0	1	JGAF	
COc1ccccc1OCCN=c1ccc(=O)n(Cc2ccc(OC)c(OCC3CC3)c2)[nH]1	1857630974	YERSITVEJSWJEC-UHFFFAOYSA-N	451.523	3.010	0	1	JGAF	
COC1=C(C(=O)OCCN(C)C)[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2[C@H](C)O1	2356462872	HTVYZQDNQXGFOF-CODJPFMTSA-N	469.582	3.093	0	1	JGAF	
O[C@@H]1CC[C@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)O[C@@H]1CNC1CCCCC1	2356606377	NFXSXIQRBZVBAT-ZRJLEYOISA-N	468.642	3.370	0	1	JGAF	
COc1ccc(CN2C(=O)[C@H](CC(=O)NCC3CCCCC3)CC(C(=O)N(C)C)=C2C)cc1	61923355	ZMVCYWOAHVQUBN-NRFANRHFSA-N	455.599	3.493	0	3	JGAF	
COc1cc(Cc2nnc(S)n2-c2ccccc2)c(S(=O)(=O)N2CCCCC2)cc1OC	29132542	RDGPIZIPRLAVKZ-UHFFFAOYSA-N	474.608	3.339	0	1	JGAF	
C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)nc5)C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	40565501	WLKXGGQINZZHQK-KRZMRZBGSA-N	495.595	3.098	0	1	JGAF	
Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(CN)cc5)[nH]c34)CC2)no1	49089046	HNMBJHAAEKLSFS-UHFFFAOYSA-N	482.386	3.465	0	1	JGAF	
CC(=O)O[C@]12C=C(C)[C@H]([C@@H](C)C1)[C@@H]1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)[C@@H]12	59052488	DWFZNIQAXOOQFI-BRRASPPVSA-N	497.611	3.247	0	1	JGAF	
O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Cl)cc1)c1cnc2ccccc2c1	64436377	NYWWESRCTDAIHV-UHFFFAOYSA-N	463.969	3.047	0	1	JGAF	
COc1cncc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1	71318119	DLGLTPBGHQDZCX-UHFFFAOYSA-N	477.569	3.065	0	1	JGAF	
CN(c1ccc([C@@](O)(c2cccn2CCCO)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1	84615061	FAKBYUTWBKNYMF-OAQYLSRUSA-N	468.497	3.494	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCc2cnnn2CCCC1=O	95810256	FSJQCDSATLDVBC-HYFFOGBASA-N	498.455	3.241	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCc3ccccc3F)CC[C@@H]21	95868938	ZXWNELSBOUURIZ-WNOPAQSVSA-N	495.551	3.261	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F	95900700	UWAUWNPQHFTMFN-PLDOSFOGSA-N	486.515	3.404	0	1	JGAF	
CC(C)(C(=O)N[C@H]1[C@H]2CCC[C@H]1C[C@@H](C(=O)O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	100065752	JBFDKOOTXBMPAU-OGNFBWPZSA-N	482.547	3.397	0	1	JGAF	
O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CC(F)(F)C1	221396888	YOHMGJDKTUQMLA-CYBMUJFWSA-N	461.904	3.039	0	1	JGAF	
Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@H](CO)Cc3ccccc3)cc2F)cn1	224699550	ABLWFFHYEOLKAR-IBGZPJMESA-N	478.549	3.414	0	1	JGAF	
COc1ccc2c(c1)CC[C@H]1C(NC(=O)N[C@@H](Cc3ccccc3)C(=O)O)=C(C(=O)O)S[C@@H]21	299858686	GQBBINCLLKVUPP-BJLQDIEVSA-N	468.531	3.337	0	1	JGAF	
Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCN4CCC[C@H]4C3)cc2F)cn1	473219273	VDMWIICRYLXZPP-KRWDZBQOSA-N	453.543	3.001	0	1	JGAF	
Cc1cccc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12	586935881	JWKDBQAHLXAPAH-FQEVSTJZSA-N	493.637	3.373	0	1	JGAF	
Cc1c(Cl)ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c12	586957352	ZLYYBKGJBNDNLY-UHFFFAOYSA-N	458.927	3.466	0	1	JGAF	
C[C@@H]1CC2=C(c3nc4cccc5c4c(c31)CC5)[C@@H]1C(=O)c3cccc(O)c3[C@H](O)[C@@]1(O)[C@@H](O)C2	587216281	YLLXVGKODFZYFL-YSVIELCGSA-N	455.510	3.342	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/C(=O)O)(c2ccc3c(c2)NC(=O)CO3)N1	587791131	FMNJMSXVAPCLRV-YJWJMZSDSA-N	461.287	3.338	0	1	JGAF	
O=Cc1cc([C@@]2(CN3CCC(C(F)(F)F)CC3)N[C@H](C(=O)O)Cc3cccc(F)c32)c[nH]1	962898075	FCNQRVNCMSJFRZ-GHTZIAJQSA-N	453.436	3.083	0	1	JGAF	
Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21CC(=O)N2CCCC2=C1C(=O)O	963863277	RYZAOQMXXHJRJS-CPJLOUKISA-N	470.522	3.192	0	1	JGAF	
O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCC(=O)N2C[C@@H](O)C[C@H]2C1	1772598138	ZRLYLBAQCLWFQE-IRXDYDNUSA-N	486.450	3.249	0	1	JGAF	
Cc1nc(-c2nnc3n2[C@@H]2CCN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)C[C@@H]2CC3)cs1	1772618315	XGGVDFGNDWCEHD-XBHMSOGKSA-N	490.555	3.423	0	1	JGAF	
COc1cc([C@H]2Oc3cc(-c4oc5cc(O)cc(OC)c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1O	1772640809	APJWQVVJXRURIF-PXDATVDWSA-N	494.452	3.467	0	1	JGAF	
COC(=O)C1=CO[C@H](OC(C)=O)[C@@H]2[C@H]1Cc1nc(C(=O)OC)cc3c4ccccc4n(c13)[C@@H]2C	2356284213	SEXNFWRGBYINSE-LNKYDEOFSA-N	464.474	3.302	0	1	JGAF	
CS(=O)(=O)c1ccc(CN2C[C@H]3C[C@H]2C(=O)N(Cc2ccccn2)c2ccccc2O3)cc1	2356298835	FEGLAWQCCALSKV-OFNKIYASSA-N	463.559	3.054	0	1	JGAF	
C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@H](O)[C@@H]4[C@H](CC[C@]3(C)[C@H](O)[C@@H]2[C@@H]1OC(=O)C=Cc1ccccc1)C4(C)C	2356548983	MUWUPVKLPASBSZ-XWRUIAHISA-N	482.617	3.382	0	1	JGAF	
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc(OC)cc3)cc1)N1CCCC[C@@]21C(=O)OC	36386481	LFCARCXHJMRREQ-ANAFOTAVSA-N	462.546	3.436	0	3	JGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1	4051785	AOCNUZBLBYXUNY-WEYGHZABSA-N	486.366	3.287	0	1	JGAF	
COc1cccc([C@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c1	26821137	HISLBQUHLBEWBG-URXFXBBRSA-N	456.564	3.379	0	1	JGAF	
CCN(CC)C(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1	27094003	CWALJOVPZNASNJ-DNQXCXABSA-N	495.620	3.493	0	1	JGAF	
N=C(N)NCCC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1CCc2ccccc21	29347089	XRAOYXSCVAOOHN-IZZNHLLZSA-N	483.616	3.448	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1	34858080	BFKUEGMDQZNVAV-UHFFFAOYSA-N	470.429	3.161	0	1	JGAF	
Cc1nccn1CCN1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1	40422039	LSPJUAJSSRTWNY-UHFFFAOYSA-N	475.014	3.006	0	1	JGAF	
O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NCCN1CC=C(c2c[nH]c3ccccc23)CC1	58554584	MVDIHPTYPOOXGQ-AOHZBQACSA-N	467.639	3.099	0	1	JGAF	
CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)NCCCN2CCCC2)cs1	82073240	IHNCMIVKAMPAMY-FQEVSTJZSA-N	456.612	3.416	0	1	JGAF	
CC(C)OC(=O)N1CCC(n2cc3c(n2)CN(c2ccc(S(C)(=O)=O)cc2F)C3)CC1	95594195	SGGZIUPJAKDCPG-UHFFFAOYSA-N	450.536	3.128	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cncnc1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95662860	YKGKFPNMNDSRJA-KHCICDEESA-N	483.613	3.221	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccn1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95688336	HPGQIGUDQFUDBC-STSQHVNTSA-N	482.581	3.077	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C	95689361	FSHTZNFJOZLSSX-AUSJPIAWSA-N	459.509	3.403	0	1	JGAF	
COc1ccc(CN(C)C[C@@H]2Oc3c(NC(=O)C4CC4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95833227	VIJZDRUSUSBDTQ-WYEJZRMESA-N	495.620	3.396	0	1	JGAF	
COc1cc2c(cc1OC)CN(c1nc(C(=O)Nc3ccccc3N3CCNCC3)cs1)CC2	96269627	OTABZOWMJLMBHG-UHFFFAOYSA-N	479.606	3.385	0	1	JGAF	
CC(C)(CO)Nc1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1	114768006	XZMXCGMYKINNMH-UHFFFAOYSA-N	458.526	3.219	0	1	JGAF	
COc1c([C@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(F)c1-c1cncc(S(C)(=O)=O)c1	146945911	USFJEOYGYUTHRK-JTQLQIEISA-N	476.921	3.370	0	1	JGAF	
CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1ccc(C(=O)NCCc2nc4ccccc4[nH]2)c(O)c13	148043067	VCOJRXQHJIVTBO-JQXZYWDBSA-N	458.562	3.108	0	1	JGAF	
CC(=O)c1csc(NC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)n1	168457061	CQOJQYSMCQPGKR-PIKOESSRSA-N	456.612	3.105	0	1	JGAF	
COc1ccc(Cn2ccc3c(O)c(C(=O)NCc4ccc(F)cc4)ncc3c2=O)c(OC)c1	169710965	IBCOJTXFBQNOGM-UHFFFAOYSA-N	463.465	3.237	0	1	JGAF	
COC(=O)[C@H]1[C@@H](c2ccc([Sn](C)(C)C)cc2)C[C@H]2CC[C@H]1N2CCF	169983043	ANIZYAWAGHCIBL-BDSVMCAXSA-N	454.174	3.311	0	1	JGAF	
COCC(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1	202440801	DQEPUQDLFXMACY-UHFFFAOYSA-N	472.283	3.173	0	1	JGAF	
O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(OCc3ccccn3)ccc1-2	209698397	VHMWNMJUJCRRNA-HXUWFJFHSA-N	470.485	3.054	0	1	JGAF	
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=CCOC4=O)C[C@H]3O[C@@H]2[C@H](OC(C)=O)[C@H]2C(C)=CCC(=O)[C@@]21C	238786192	WCUCXGGXUMYXNT-CWTBFMMUSA-N	498.572	3.246	0	1	JGAF	
CS(=O)(=O)c1ccc(C(=O)CCc2nc3c(I)cnc(Cl)c3[nH]2)cc1	586925086	FSTYKFLCEXRAEO-UHFFFAOYSA-N	489.722	3.435	0	1	JGAF	
O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2nc(Br)c[nH]c-2n1	586946016	PVMBCYAAXOONRS-UHFFFAOYSA-N	456.372	3.336	0	1	JGAF	
CC(C)(Oc1ccc(Br)cc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	586996399	OYYDHRCWHICPHX-UHFFFAOYSA-N	487.398	3.390	0	1	JGAF	
COc1cc2c3c(c1)O[C@@]1(C(=O)[C@@H](c4ccc(O)cc4)Oc4cc(OC)c(OC)c(O)c41)[C@@H](C2)C3=O	587456203	SQHYLESGVVGEGI-ZDHXQXDLSA-N	490.464	3.469	0	1	JGAF	
CO[C@@H]1[C@H](C)O[C@H](Oc2cccc(CCCCCCCCCCC(=O)O)c2N)[C@H](O)[C@@H]1O	2356542063	LXWXLGKTWZOGQR-NORIUAQRSA-N	453.576	3.267	0	1	JGAF	
C[C@H](C(=O)O)[C@H](O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356660660	PMXZVSUHLJMDNF-QAFOXUSVSA-N	466.659	3.446	0	1	JGAF	
CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)cc1	15952241	WMNIGOGJLWUBAI-KRWDZBQOSA-N	472.542	3.325	0	3	JGAF	
O=C(NCc1ccccn1)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1	9680519	MLAFWMSETHFWEO-UHFFFAOYSA-N	460.353	3.253	0	1	JGAF	
Cc1nn([C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)c(=O)c2nn(-c3ccccc3)c(C)c12	20563333	AKODUNORSVMMOS-OAQYLSRUSA-N	470.577	3.104	0	1	JGAF	
COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@H]1C(=O)OCc1nnc(-c2ccccc2Cl)o1	23865218	SDSFZJCIWUGEMW-VXNZKSKFSA-N	461.858	3.387	0	1	JGAF	
COc1cccc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c1	26821132	HISLBQUHLBEWBG-QPPBQGQZSA-N	456.564	3.379	0	1	JGAF	
COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(N)n2)cc1OC	40847147	BZCMQWWDRNVXIY-UHFFFAOYSA-N	476.533	3.415	0	1	JGAF	
COC(=O)C1=C(C)N(c2ccc(C)cc2)C(C)=C(C(=O)OC)C1[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC	49803774	KHGWONHAXQAYJR-MTQWNXOMSA-N	487.549	3.217	0	1	JGAF	
CCCc1cn([C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@H]23)OCO4)nn1	71295732	SLMAQIZSYXKRPJ-QQJYNPJZSA-N	493.516	3.206	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(N)=O)cs2)c1	82084585	MWPAHSDCLZPKIQ-SFHVURJKSA-N	457.577	3.344	0	1	JGAF	
CS(=O)(=O)c1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)CC1)O2	84671860	WHHQPBQWWSSETM-AZUAARDMSA-N	454.548	3.156	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C	95679724	SXVAQUNRXWTBNN-DRSNIGMVSA-N	486.638	3.498	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@H]21	95887953	NQQWYEVBBHLDPR-AAIMPIBUSA-N	497.617	3.226	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CC3)CC[C@@H]21	95888571	FYKALRNIYOTQTK-IEIRFRATSA-N	469.582	3.112	0	1	JGAF	
CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4cnc(-c5cn(C)cn5)cc4c32)CCO1	96907415	DFVOHJVISHJIGD-HOTGVXAUSA-N	459.510	3.469	0	1	JGAF	
O=C(c1cc(Oc2c(Cl)cc(Nc3c(O)c(=O)c3=O)cc2Cl)ccc1O)N1CCOCC1	101633012	VBPYXSGFEKDOQE-UHFFFAOYSA-N	479.272	3.009	0	1	JGAF	
CN1CCN(c2cccc(Nc3nc4c(Nc5cccc(S(C)(=O)=O)c5)cccn4n3)c2)CC1	148174962	XWRTVOYGMLBXKZ-UHFFFAOYSA-N	477.594	3.372	0	1	JGAF	
CCOC(=O)C1=C(O)C[C@@H](c2ccccc2)N([C@@H](O)CN2CCOCC2)[C@@H]1c1ccccc1	169331708	JSNKZNVIDARGEO-UMXIMWEHSA-N	452.551	3.201	0	1	JGAF	
COCn1c(CC(COCc2ccccc2)COCc2ccccc2)c(C)c(=O)n(COC)c1=O	169353937	PMIMCRHLIAKVMN-UHFFFAOYSA-N	482.577	3.119	0	1	JGAF	
C[C@]1(O)CC[C@H](C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)CC1	169697032	XLIXPJRYIUCZIQ-GMGSXKJJSA-N	470.658	3.145	0	1	JGAF	
C[C@@H](c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1)N1CC(c2ccc(OC(F)(F)F)cc2)C1	205426796	HRPJUVMZFQZVSR-ZDUSSCGKSA-N	463.460	3.371	0	1	JGAF	
COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3ccccc3Cl)cc21	205479341	LZQBENILDNFKLV-YLJYHZDGSA-N	457.018	3.259	0	1	JGAF	
CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4c(C(F)(F)F)n[nH]c4c3)CC1)C2	261083731	CEMAONQJPVYXIP-UHFFFAOYSA-N	474.487	3.494	0	1	JGAF	
Cc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4cccc5c4OCO5)CC3)CC2)on1	261085392	CMSXGONDQZVASO-MXVIHJGJSA-N	454.571	3.142	0	1	JGAF	
CC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@H]1OC)Cc1c-3nc2ccc(OC)cc2c1-c1ccncc1	299864556	MLTAWFZZGUNKDZ-NAKRPHOHSA-N	499.523	3.165	0	1	JGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(Cl)cc2F)C1	299874054	AUEOUFMTBHSBBJ-FRGLQRNOSA-N	472.948	3.374	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(OC)cc1OC	299887054	YFPTUSJKPFFGBS-WYRQRMRMSA-N	469.582	3.385	0	1	JGAF	
O=C(c1cccc(F)c1-c1ccnnc1)N1[C@H]2CC[C@H]1[C@@H](N=c1cnc(C(F)(F)F)c[nH]1)C2	473179226	AUBYKQWSRFEVBM-JQFCIGGWSA-N	458.419	3.371	0	1	JGAF	
O=S(=O)(N[C@@H](c1ccccc1)c1nc2nc(Br)c[nH]c-2n1)c1ccc(F)cc1	587169659	GFFBVACBEABGNF-HNNXBMFYSA-N	462.304	3.274	0	1	JGAF	
O=C(O)Cn1cc(I)c(-c2nc3c(Br)c(F)ccc3[nH]2)n1	587186469	XPUJBMJAXQNOCR-UHFFFAOYSA-N	465.020	3.017	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(C)(=O)=O)cc2N2CCOCC2)N1	587849207	KISRKNMVEKAKKZ-LRTDBIEQSA-N	483.403	3.452	0	1	JGAF	
Cc1cccc([C@@]2(c3ccc(Cl)cc3Cl)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)n1	963216077	OJHZIZTUOSSPIR-JXQFQVJHSA-N	482.371	3.470	0	1	JGAF	
O=C(N[C@H](Cc1ccc2cc(OCCCN3CCNCC3)ccc2c1)C(=O)O)c1ccc(F)cc1	1772632900	QLCQSRLXFYGLEH-RUZDIDTESA-N	479.552	3.079	0	1	JGAF	
CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3ccc(S(C)(=O)=O)cc3)c2)CC1	1772657437	RBOOMONZUSWYFU-UHFFFAOYSA-N	471.623	3.469	0	1	JGAF	
CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(OC)c2F)c1	1857578611	JEMRXDRYNBPJEK-LJQANCHMSA-N	459.518	3.349	0	1	JGAF	
O=C(N=c1cccn[nH]1)N1CC(CC=Cc2cncc(Oc3ccc(C(F)(F)F)cn3)n2)C1	1857604680	WBFGOFIEIRLCBO-UHFFFAOYSA-N	457.416	3.462	0	1	JGAF	
CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCC(NC(=O)OC(C)(C)C)CC4)ccc1c23	1857630103	UJQDVYVBLQDQFI-UHFFFAOYSA-N	459.568	3.498	0	1	JGAF	
Cc1noc(C)c1S(=O)(=O)NC(=O)[C@]1(C)CCN1C(=O)c1ccc(C2CCCCC2)cc1	61905473	NBQFITKGMUBZPO-QHCPKHFHSA-N	459.568	3.449	0	3	JGAF	
COc1ccc([C@@H]2N[C@@](CC(C)C)(C(=O)O)[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]23)cc1	9598209	FMZGOGSOSLXPPT-AIFLQVKLSA-N	452.507	3.023	0	1	JGAF	
OC[C@@]1(CCc2ccccc2)C[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)[C@@H]1O	26001387	AJXMTKLZLXSIHZ-WMOYTYMGSA-N	461.602	3.424	0	1	JGAF	
CC(C)C[C@H](NC(=O)c1ccc(C(=O)N(CC(C)C)[C@@H](C)C(=O)O)cc1OC(C)C)C(=O)O	28770715	WNHAFNGMVCOVIA-LPHOPBHVSA-N	464.559	3.274	0	1	JGAF	
O=C(NCc1cccnc1N1CCOCC1)c1cncc(-c2ccc(OC(F)(F)F)cc2)n1	34884201	RNUQEWXMJUEUKA-UHFFFAOYSA-N	459.428	3.204	0	1	JGAF	
COc1cccc(C(=O)CN2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)OC(C)(C)C)c1	40496590	MAQRTXSWHKCQQN-PKTZIBPZSA-N	466.578	3.412	0	1	JGAF	
COc1ccccc1N1CCN([C@H](C)CN2C(=O)[C@H]3Sc4ccccc4[C@H]3N(C)C2=O)CC1	40977278	DLIMQLKKPBESSE-ZQMYSKGWSA-N	466.607	3.315	0	1	JGAF	
CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc(OC)c1c2C(F)(F)F	53297413	YKTNHIRMCRVSQS-JOCHJYFZSA-N	460.408	3.497	0	1	JGAF	
CCCNC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1	71334587	JGLYFDHCMVQOAZ-OAQYLSRUSA-N	478.014	3.339	0	1	JGAF	
O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@@H](O)CN1c1nc(-c2cc(F)c(Cl)cc2Cl)cs1	82194351	SXQQYJPUHCRQNE-RLFDGXBXSA-N	460.358	3.491	0	1	JGAF	
CC[C@@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1	82236741	HZDXLRPJQQJTOV-AGHHOFFYSA-N	493.048	3.012	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95733435	BEUJQTDXAJTLJD-DRNXGGFFSA-N	472.607	3.261	0	1	JGAF	
O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO	95795881	UOPCWUZGXYLQPD-AOHZBQACSA-N	464.472	3.230	0	1	JGAF	
COc1ccccc1CCNC(=O)[C@@H]1c2ccccc2CCN1C(=O)[C@H]1CCCC[C@@H]1C(=O)O	95872286	XIFWEMWWLRTZIO-FIXSFTCYSA-N	464.562	3.371	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]1CO2	95889007	DTVQAHBPPDFSER-UNWVZKJWSA-N	498.555	3.054	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)Nc3cccc(OC)c3)O[C@H]1CO2	95891889	AXZNPEDMUPCRIF-RRPUWOKSSA-N	481.549	3.453	0	1	JGAF	
CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4[nH]nc(C(F)(F)F)c4c3)CC1)C2	96283384	UFLZNSPAWUYFIQ-UHFFFAOYSA-N	474.487	3.494	0	1	JGAF	
O=C(O)COc1cccc(Cn2nc(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2O)c1	100858198	XUMMKVYJXFFCKF-UHFFFAOYSA-N	450.369	3.439	0	1	JGAF	
COc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCCN1CCN(C)CC1	104251038	WNZJBPDPUYYFGD-ISKFKSNPSA-N	471.001	3.194	0	1	JGAF	
NC(=O)c1ccc2nc([C@@H]3[C@@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@H]43)[nH]c2c1	150328734	ANQJLVLLYDBMBE-FDFHNCONSA-N	453.458	3.376	0	1	JGAF	
Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3N3CCOCC3)cc2)no1	169696364	TXJZZCKBGCTMFI-XZOQPEGZSA-N	488.544	3.380	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC	299882345	PNEMPZOADKXBQF-INDWIESVSA-N	484.593	3.027	0	1	JGAF	
C=CC(=O)Nc1cccc(CN=c2[nH]c(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2F)c1	473096660	ZOXOMNMRLHDZFJ-UHFFFAOYSA-N	491.571	3.278	0	1	JGAF	
CCS(=O)(=O)c1ccc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c2c1	586946410	XCRBLKJIJXMHFZ-UHFFFAOYSA-N	451.551	3.157	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(-n3cccn3)c(F)cc2[nH]1	586946582	RUMPZPNSQYDCMJ-OAHLLOKOSA-N	455.515	3.320	0	1	JGAF	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc5ccccc5cc4[nH]3)CC2)CC1	586954992	CIKKBXOTYOFKDX-UHFFFAOYSA-N	455.584	3.029	0	1	JGAF	
C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(-n4cnnn4)cc3[nH]2)C[C@H](C)O1	586969581	MZJVSHOTRUEXJB-GJZGRUSLSA-N	473.566	3.388	0	1	JGAF	
CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3S2(=O)=O)CC(=O)c2ccc3c(c2O1)CCCC3	587529549	ABMNWRKSAZWCAF-RUZDIDTESA-N	483.542	3.067	0	1	JGAF	
C[C@@H]1C(=O)[C@H](C)[C@H](Nc2ccccc2O)[C@@H](C)[C@@H](c2cc(O)cc(O)c2)OC(=O)[C@H](C)[C@@H]1O	1772631796	PUFJWNRDGMBDGV-PHVYJYCRSA-N	457.523	3.356	0	1	JGAF	
COc1ccccc1N1CCN(C[C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)Nc2cccc(F)c2)CC1	2356301438	HTOXGMVJVDWWDR-IMSXRSKXSA-N	481.616	3.488	0	1	JGAF	
CN1CC[C@@]23c4c5ccc(OC(=O)c6cccnc6)c4O[C@@H]2[C@H](OC(=O)c2cccnc2)C=C[C@H]3[C@H]1C5	2356342838	HNDXBGYRMHRUFN-HLNLWMNKSA-N	495.535	3.366	0	1	JGAF	
COc1cc([C@H](C(C)=O)[C@@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2OC)OCO3)cc(OC)c1OC	2356746888	YDOCSDWJMKBBPQ-ORYQWCPZSA-N	472.490	3.154	0	1	JGAF	
CCCCN(C)CCNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c1c1ccccc1n2C	8595657	VKFHYFTVKRKIEE-UHFFFAOYSA-N	461.566	3.348	0	3	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)Cc1ccccc1	61921741	DHCSUEOQHZSWEU-FIKGOQFSSA-N	497.455	3.350	0	3	JGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1ccccc1OC	785038	MHNANIWYPMHXLE-FABLYQSXSA-N	452.551	3.473	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3OC)N(C(=O)c3ccco3)C2)c1	792402	MQTOZGYBEWBAJA-YADHBBJMSA-N	464.518	3.413	0	1	JGAF	
Cc1ccc(Cl)cc1N1CCN(C(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)CC1	8588291	NNEWWYKFSRFUAR-UHFFFAOYSA-N	470.982	3.299	0	1	JGAF	
Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1c(Cl)cncc1Cl)C(=O)N3CC2	13835630	ARYMSOFDUIIUNT-NRFANRHFSA-N	466.328	3.467	0	1	JGAF	
C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccnc5F)C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	40566102	FVNYHVCYUWRLOS-SXFCDXPNSA-N	495.595	3.098	0	1	JGAF	
CC(=O)Nc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)OC(C)=O)cc1	40915489	OCCBBRCJHHXHIV-IZZNHLLZSA-N	487.556	3.234	0	1	JGAF	
COc1ccc([C@@H]2[C@H](C)C(=O)[C@H](C)[C@@H](c3ccc(OC)cc3)N2C(=O)CN2CCN(C)CC2)cc1	40918230	WBOYEBSUYQSLEW-WMRGTZNCSA-N	479.621	3.417	0	1	JGAF	
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)c2cccs2)CC1	40934225	MRBWAXKYXVECAC-UHFFFAOYSA-N	451.976	3.291	0	1	JGAF	
CCCCCC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NCCOC	43554317	WOCKNWFGRALYGV-DORZFYORSA-N	495.686	3.230	0	1	JGAF	biogenic
COc1ccc(CCCC(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H](C)CO)cc1OC	82209397	SNSWSRSQIXRJIU-VJBMBRPKSA-N	490.641	3.090	0	1	JGAF	
CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OCCF)c3)[C@@H]2O)c1	84669484	CZVMWVSTYZAQPV-ZHRMCQFGSA-N	496.620	3.160	0	1	JGAF	
CCCCC[C@H](O)C[C@@H](CCc1ccc(O)c(O[C@@H]2CCN[C@H](CNC)C2)c1)OC(C)=O	85628420	HHWHLJFIMJPJII-MYDTUXCISA-N	450.620	3.307	0	1	JGAF	biogenic,in-vitro
CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(Cc2ccccc2)C[C@H]1C	95688137	WJBWAEMDDWABOV-YDIMBITNSA-N	489.638	3.064	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCOCC2)[C@@H](CO)N3C)cc1	95877828	LVHOCHAPWRIPQI-DFCKQENNSA-N	477.605	3.182	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@H]1CO2	95888892	YEMFESRATMBZKM-RSEQLOHWSA-N	491.588	3.089	0	1	JGAF	
O=C1[C@H]2CN(S(=O)(=O)c3cccnc3Cl)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1	96169511	URZPTRWITOLAHH-CJNGLKHVSA-N	489.903	3.350	0	1	JGAF	
CN(C)S(=O)(=O)[C@]12CC3C[C@@H](C1)[C@@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@H](C3)C2	101102530	VJHGNFUYSRHHAB-JPBLKQONSA-N	455.020	3.452	0	1	JGAF	
CCn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@H]4[C@H]5CC6C[C@@H]4C[C@@](O)(C6)C5)n3)c2)cn1	101503524	QSRWJNLAANDJCZ-CCLXTHROSA-N	458.566	3.279	0	1	JGAF	
CC[C@H](C)[C@H]1CN2CCC[C@@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C	114183976	XEUQDUSDKFGRST-SQGPQFPESA-N	465.602	3.422	0	1	JGAF	
C=CCNC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1	117712597	QEVPOOPEEABMQQ-XMMPIXPASA-N	479.540	3.147	0	1	JGAF	
C[C@@H]1CN(c2ccc(Nc3ncc4c5cc[nH]c(=O)c5n(C5CCCC5)c4n3)nn2)C[C@@H](C)N1	201263517	JKJDKKJUIWZTSO-HUUCEWRRSA-N	459.558	3.108	0	1	JGAF	
COC(=O)C1=C(CO[C@@H](C(=O)O)C(F)(F)F)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1	205330719	PIBSMAUMPDYXPU-LIRRHRJNSA-N	487.431	3.007	0	1	JGAF	
CC1(C)O[C@@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	299813217	KBDSLGBFQAGHBE-YDNZQXBNSA-N	470.518	3.137	0	1	JGAF	
CN1CCC[C@H]1COC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1	299878096	IJLNDAXYWGJJHI-ICSRJNTNSA-N	469.563	3.356	0	1	JGAF	
Cc1c(Br)cc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1C	586942513	WUULYBSBOAGVHE-UHFFFAOYSA-N	452.330	3.192	0	1	JGAF	
Cc1cc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)ccc1Br	586975488	CXKPQNAWHQAWLC-UHFFFAOYSA-N	450.358	3.246	0	1	JGAF	
COC(=O)c1cc(Br)c2[nH]c(CN(C)S(=O)(=O)c3ccc(F)cc3)nc2c1	587171347	WNOLRKWDVIRLSE-UHFFFAOYSA-N	456.293	3.072	0	1	JGAF	
COc1cc(N)c(I)cc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1	587179213	RTWGACKIOVUAHN-UHFFFAOYSA-N	464.307	3.258	0	1	JGAF	
Oc1nc(O)c(I)c(-c2nc3cc(Cl)cc(Br)c3[nH]2)n1	587182134	LUESFKCSSKWPNT-UHFFFAOYSA-N	467.448	3.452	0	1	JGAF	
CCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587581940	JSTZIJNWGHOILB-UXSWERMXSA-N	455.463	3.134	0	1	JGAF	
COc1ccc(C[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1S(N)(=O)=O	587841114	PPLOSIANMRTUOQ-JEOXALJRSA-N	457.365	3.236	0	1	JGAF	
COC(=O)c1ccc([C@@]2(C3CCNCC3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1	962711959	SZIZSCSGELJDQL-REWPJTCUSA-N	480.458	3.473	0	1	JGAF	
COc1cc([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)ccc1OCC(N)=O	962959820	QQNLGKKDKHOUEL-OAQYLSRUSA-N	450.457	3.319	0	1	JGAF	
Cc1sc([C@@H]2CCCN2C(=O)CN(C)CCCC(=O)O)cc1C(=O)Nc1ncc(F)s1	1857538166	GCQUTLHYOLVRKJ-AWEZNQCLSA-N	468.576	3.365	0	1	JGAF	
OCCCCN=c1nc2c(ncn2C2CCCC2)c(Nc2cccc(CN3CCOCC3)c2)[nH]1	1857560304	KUOUBJAAAVPRED-UHFFFAOYSA-N	465.602	3.124	0	1	JGAF	
O=C(NCc1ncccc1F)c1cn(CCNCCc2nc3ccccc3[nH]2)nc1C(F)(F)F	1857572468	BOZDNFZRMHGMOX-UHFFFAOYSA-N	475.450	3.075	0	1	JGAF	
Cc1cnc2c(c1)nnn2-c1ccc(CCC(=O)N(c2ncccc2Cl)[C@@H]2CCCNC2)nc1	1857587914	WMZDDENSUUROPR-GOSISDBHSA-N	476.972	3.285	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1	1857590447	OQXMGJURLSNPBQ-VWLOTQADSA-N	495.601	3.066	0	1	JGAF	
CP(C)(=O)c1ccccc1N=c1[nH]c(Nc2ccc(C(=O)N3CCNCC3)cc2)nc2[nH]ccc12	1857618307	KITGOJLWRKMHHM-UHFFFAOYSA-N	489.520	3.160	0	1	JGAF	
CCCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@]2(O)C(=O)[C@@H]2C(C)=CC[C@@H](OC(C)=O)[C@@]12C	2356610243	GPNBQYHPRNKZMX-ZZZNFAKBSA-N	476.566	3.204	0	1	JGAF	
C[C@@]12[C@H]3CC[C@]4(C)[C@H](c5ccc(=O)oc5)[C@H](O)C[C@@]4(O)[C@@H]3CC[C@]13C[C@H]1C[C@H]2O[C@@](C)(O1)O3	2356674608	OBJNGSFPVMJDQZ-ZUFXHOQBSA-N	458.551	3.072	0	1	JGAF	
Cc1cc(C)cc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)c1	8589320	DFDUOVBUVFLWEA-OAQYLSRUSA-N	455.580	3.349	0	3	JGAF	
C[C@@H]1CCc2nc3ccc(S(=O)(=O)N4CCC(C(=O)N5CCCCC5)CC4)cc3c(C(=O)O)c2C1	8671711	MTCBIEGYHOIULJ-QGZVFWFLSA-N	499.633	3.471	0	3	JGAF	
C[C@H](O)c1cc2c(cc1NC(=O)C1=CNN3C1=N[C@H](c1ccco1)C[C@@H]3C(F)(F)F)OCO2	104013002	LEVPIBMITIWSLG-MWJQBAMBSA-N	464.400	3.179	0	3	JGAF	
Cn1c(CC(=O)CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cnc1Sc1ccccc1	206394431	PBZHQMRKJADMAF-IBGZPJMESA-N	458.584	3.199	0	3	JGAF	
N=C(N)c1cccc(Cn2c(C(=O)NCc3cccc(NC(N)=O)c3)cc3c(O)cccc32)c1	3831877	KPCOGFMAXWTPAG-UHFFFAOYSA-N	456.506	3.100	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN2CCCC2)c(OC)c1	4080580	AIXFGTZJKWJHRL-AHWVRZQESA-N	480.609	3.464	0	1	JGAF	
COC(=O)[C@@H]1[C@H](OC(C)=O)CC[C@@H]2[C@@]1(C(=O)OC)CC[C@@H](C)[C@]21C[C@@H](c2ccoc2)O[C@@H]1OC	5839673	ACOXDRXRKBLMHL-RXVHONDMSA-N	478.538	3.420	0	1	JGAF	
NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1	8596413	RKEBMFQOSYCLQU-OAHLLOKOSA-N	460.469	3.378	0	1	JGAF	
Cc1ccccc1-c1cn([C@@H]2OC[C@@H](O)[C@H]2O)c2ncnc(Nc3ccc4c(c3)OCCO4)c12	13674253	MGKHPICWNDKFMR-YBGOQADZSA-N	460.490	3.172	0	1	JGAF	
CC(C)Cn1c(=O)n(-c2ccncc2)c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc21	26145872	HQHZQWJALLYRCO-UHFFFAOYSA-N	454.328	3.280	0	1	JGAF	
CCc1cc(-c2noc(-c3cc(C)cc(CC(C)C)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	43207546	KGPXAAVHFLRTIV-NRFANRHFSA-N	482.581	3.025	0	1	JGAF	
NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@H](Nc4ccc(C(F)(F)F)cn4)C1)[C@H](C3)C2	64527337	MREFPLHQTKDQLT-AESXXJOPSA-N	452.477	3.403	0	1	JGAF	
COc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(COCC(F)(F)F)nc2)CO3)cn1	84904188	VOINGHQJWLVWMC-KRWDZBQOSA-N	474.439	3.360	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95730968	RIYOKFYBASFFQM-OKSWABHPSA-N	467.566	3.196	0	1	JGAF	
COc1cccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H](c2ccc(-c4cccnc4)cc2)[C@@H]3CO)c1	95875483	ZNJPETLGTWUMNC-KWXIBIRDSA-N	493.629	3.371	0	1	JGAF	
CCN1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCc2ccccc2C1	95879192	SPLKGTMUPBEAMP-ALLMYJPZSA-N	473.617	3.374	0	1	JGAF	
CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2C(=O)CC(C)(C)Sc3ccccc32)CC1	101441269	MLXKOSFMKYSMMZ-HDICACEKSA-N	481.684	3.297	0	1	JGAF	
Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccnc4-c4ccnn4[C@H]4CCCCO4)C[C@H]3C2)n1	169700875	AOPDBYZFZMOINE-ZRCGQRJVSA-N	473.581	3.259	0	1	JGAF	
O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1N=Cc2cc(Br)ccc2B1O	195051032	AWELFWPFRBDEQT-UHFFFAOYSA-N	468.352	3.135	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1C[C@@H](N)[C@H](F)CCO1	221373290	HSTABKBTSDIQRU-GAJTVXKRSA-N	466.489	3.173	0	1	JGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](C)CO	299879674	LBKRTGKBKKVARF-QCKMAYSESA-N	480.605	3.214	0	1	JGAF	
CN(CCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1)c1ccccc1	299882234	PJFGZHASXRXPDX-ILBGXUMGSA-N	479.625	3.299	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc5ncccc5c4[nH]3)cccc12	586938783	XUIMNUCKZBBBBR-HXUWFJFHSA-N	488.573	3.225	0	1	JGAF	
Cc1ccc(S(=O)(=O)N2CCC(c3nc4ccc(CN5CCOCC5)cc4[nH]3)CC2)cc1	586955403	XDCQGFUIWBGYAK-UHFFFAOYSA-N	454.596	3.272	0	1	JGAF	
CN1C(=O)C[C@@H]2CN[C@H](c3cccc(C(=O)NCCNC(=O)OCc4ccccc4)c3)c3cccc1c32	963021571	GOHBOWFEBBYWMU-AJTFRIOCSA-N	498.583	3.486	0	1	JGAF	
Cc1cccc(N2N=C(C(=O)O)[C@]3(CC2=O)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc23)c1	963205661	XGFWGQAAMSEEFG-IIBYNOLFSA-N	495.841	3.339	0	1	JGAF	
CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)CN(Cc3ccc(Cl)cc3)C(=O)[C@@]12C	61949417	PMFNVTVVCHSZRJ-BLZYYQICSA-N	498.963	3.221	0	3	JGAF	
CC(C)n1c(=O)n(C(=O)NCCN2CCN(CCCOc3ccc(F)cc3)CC2)c2ccccc21	22939336	IFCNDOCGRVPNIK-UHFFFAOYSA-N	483.588	3.167	0	1	JGAF	
COc1ccccc1N1CCN(C[C@@H](O)CCNC(=O)c2ccc(-c3ccccn3)cc2)CC1	28711332	YPXXSRYKHFAWBF-QHCPKHFHSA-N	460.578	3.060	0	1	JGAF	
O=C(NC(=O)c1ccccc1)Nc1ccc(S(=O)(=O)c2ncc(Br)cn2)cc1	40563762	DXXDKMTVYZBLAY-UHFFFAOYSA-N	461.297	3.034	0	1	JGAF	
CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-n4cccn4)cc3)CC2)c2ccccc21	45286618	ZGGZBXXWELRFPD-UHFFFAOYSA-N	451.552	3.218	0	1	JGAF	
C[C@@H](O)c1cc(N2CCOCC2)cn2c(=O)c(O)c(-c3ncc(Cc4ccc(F)cc4)s3)nc12	64373514	HEXZLMLGLVCVEV-CQSZACIVSA-N	482.537	3.143	0	1	JGAF	
CN(C)CCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82084661	JLWQBZAIAVWBHM-FQEVSTJZSA-N	497.573	3.207	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1	82198275	SJCVANHYVBIFNT-MQQADFIWSA-N	456.583	3.235	0	1	JGAF	
COc1ccc(-c2csc(NC(=O)[C@@H]3COCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1	84707246	HCUSMCNNJXKDQT-FQEVSTJZSA-N	473.576	3.155	0	1	JGAF	
CN1CCC[C@H](C(=O)N2CCN(c3ccnc(NCc4ccc(Cl)cc4Cl)n3)CC2)C1	87657500	IADXPPFDWZYQLH-KRWDZBQOSA-N	463.413	3.386	0	1	JGAF	
COc1cccc(OC)c1-c1cnnc(NCc2nc3cc(OCC(=O)O)ccc3s2)n1	95595738	CNAYNNSUTSXUJE-UHFFFAOYSA-N	453.480	3.241	0	1	JGAF	in-vitro
COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)NC[C@H](C)[C@H](OC)CN(C)C3=O)c1	95687598	SWRDXXXACXRYEW-HKARXFIJSA-N	455.555	3.041	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)C1CCC1)[C@@H](C)CO2	95688713	FTTNYZAODGCOSV-PNLZDCPESA-N	459.587	3.168	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C	95690006	SZRRAHWFAJRXLY-STSQHVNTSA-N	488.629	3.349	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccccn1	95699723	LPJRRKTZANPNQV-XLNZFTOWSA-N	478.593	3.426	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc1ccccc1)O2	95715796	XOQAGRGUPRAFCB-PKZJSCAISA-N	451.567	3.036	0	1	JGAF	
O=S(=O)(N[C@@H]1CCCN(Cc2cccc(OCCO)c2)C1)c1ccc(Cl)c(Cl)c1	95784667	NYFFWHMWAAVIJW-MRXNPFEDSA-N	459.395	3.307	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(C)=O)CC31CN(Cc2cc(-c3ccccc3)on2)C1	95868893	CBCBOVNRQORCER-QHCPKHFHSA-N	472.545	3.481	0	1	JGAF	
C[C@@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)c1ccccc1	95886011	GJTYTIMKVRFBBJ-JYTHNSPOSA-N	485.556	3.234	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4F)cc3C(=O)N2C)O1	95888199	NTWYNCZCGIYGQZ-CNDZOEFASA-N	484.528	3.377	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(OC)cc4)cc3C(=O)N2C)O1	95889422	UPADMYAUSIELRV-BGWNEDDSSA-N	495.576	3.244	0	1	JGAF	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCc3ccccc3)O[C@H]1CO2	95891612	HUHJPZCCOOOXGB-PFATUAPWSA-N	493.604	3.411	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21	95892231	DSUXFTNGLXCNNP-WNYOCNMUSA-N	458.898	3.448	0	1	JGAF	
COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1	95892736	QVBIDJFZXMTPPC-DLVCFXQMSA-N	456.470	3.022	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@H]1O2)NC1CCCC1	95902112	GFIPGJIGSRXJBU-AYEZKCMBSA-N	457.571	3.148	0	1	JGAF	
COCCn1c(=O)nc(-c2ccc(N3CCN(C)CC3)nc2)c2oc3ccc(Cl)cc3c21	96909980	SVODUTXPBPIUCY-UHFFFAOYSA-N	453.930	3.256	0	1	JGAF	
Cc1cc(-c2noc(-c3cc(CC(C)C)c(C)s3)n2)cc(C)c1OC[C@H](O)CNC(=O)CO	103257915	BVAJHDUZKISYLF-LJQANCHMSA-N	473.595	3.437	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H]3C[C@H]4C[C@H]([C@H]3C)C4(C)C)N(C(=O)c3cnccn3)C2)c1	104630084	VSVHRHCRAZAKJI-FKXALOMASA-N	492.620	3.472	0	1	JGAF	
CC(=O)N1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1	117743420	YIWNFNPHCRORED-UHFFFAOYSA-N	476.585	3.055	0	1	JGAF	
COC(=O)CCCCCCCCOC(=O)/C=C(\C)C[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	137023924	PVGLGATUBMQZCZ-NVFXJQKQSA-N	498.657	3.470	0	1	JGAF	
CCc1cc(NC(=O)c2cnn3ccc(N4CCC[C@H]4c4cc(F)cnc4OC)nc23)[nH]n1	169704310	ITGKPZIBLXMPGK-KRWDZBQOSA-N	450.478	3.151	0	1	JGAF	
CN(C)C[C@H]1CCn2cc(c3ccccc32)[C@H]2C(=O)NC(=O)[C@H]2c2cn(c3ccccc23)CCO1	195440759	DRIXYLZMWNQAEJ-IHMJZKOGSA-N	470.573	3.470	0	1	JGAF	
COc1cc(C)ccc1Oc1ccc(NC(=O)C[C@@H]2C(=O)N[C@@H](c3ccccn3)N[C@H]2C)cn1	207507344	XHHZAEOEMFYEHG-KEWLPNKHSA-N	461.522	3.337	0	1	JGAF	
C[C@H](NC(=O)c1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	207686901	OXMOOJYZUSQLNA-RXFWQSSRSA-N	482.584	3.373	0	1	JGAF	in-vitro
COC(=O)[C@@H]1C[C@@H](C(=O)OC)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CN1C(=O)c1ccccc1	587517946	XROMOTFRBQUFQV-VPYPWEPUSA-N	491.540	3.146	0	1	JGAF	
C[C@]1(c2ccc(S(=O)(=O)NCCCC(=O)O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587609034	UJNQXIAXUHHFTC-WIOPSUGQSA-N	497.525	3.412	0	1	JGAF	
CC(C)CN1C(=O)C(=O)N[C@@H]2C[C@H](c3noc(-c4cccc(NC(=O)c5ccco5)c4)n3)CC[C@@H]21	618016507	PQQUCMPRQZUBQJ-LZQZEXGQSA-N	477.521	3.201	0	1	JGAF	
CCOC(=O)[C@]1([C@@H]2CN(Cc3ccccc3)CCC2=O)c2cc(OC)c(OC)cc2C[C@@H](C)N1C	962561530	DAFHMFZSSKIQNY-RRBBIIPZSA-N	480.605	3.430	0	1	JGAF	
O=C1C(=O)N(CCCn2cc(COc3cc(=O)oc4ccccc34)nn2)c2ccc(Cl)cc21	1772611553	FDEIXDPQRCONPH-UHFFFAOYSA-N	464.865	3.237	0	1	JGAF	
CCCCS(=O)(=O)N[C@@H](Cc1ccc2cc(OCc3ccc(C(=N)N)cc3)ccc2c1)C(=O)O	1772619046	BSAVNVGHJCPJAT-QHCPKHFHSA-N	483.590	3.418	0	1	JGAF	
CCCC[C@H](NC(=O)C(=O)CCCCc1ccc(OC)cc1)C(=O)N[C@H](C)C(=O)OC(C)(C)C	1772649120	NFSZYMBCQGGFRR-NQIIRXRSSA-N	476.614	3.499	0	1	JGAF	
O=C(CCN1CC2(CCOC2)C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2	1857590837	QOSFQSQYQZWMGY-UHFFFAOYSA-N	455.609	3.116	0	1	JGAF	
NCCCCN=c1nc2c(ncn2C2CCCC2)c(Nc2ccc(CN3CCOCC3)cc2)[nH]1	1857640080	SBLIKFBWCULFJM-UHFFFAOYSA-N	464.618	3.090	0	1	JGAF	
CO[C@@H]1C(=O)Nc2ccc(C=C[C@]3(C)CC[C@@H](C(C)(C)O)O3)c(O)c2[C@@]1(O)c1ccccc1	2356377542	CUQIZNHWRUCSHA-VCSRXXJTSA-N	453.535	3.317	0	1	JGAF	
CC[C@@](C)(C(=O)NC1CCCC1)N(C(=O)c1cnccn1)c1c(C)n(C)n(-c2ccccc2)c1=O	4104197	GRVUCKTZOGSVJF-SANMLTNESA-N	476.581	3.149	0	3	JGAF	
O=C(NCc1cccnc1)c1cc([C@@H]2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)on1	61896238	UVWBBOVHDPCZRC-LJQANCHMSA-N	477.546	3.116	0	3	JGAF	
COc1ccc(CNC(=O)C2CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC2)cc1	13440656	DJDGVSTYUBCKHB-UHFFFAOYSA-N	473.982	3.280	0	1	JGAF	
CC(=O)Nc1cc2c(N3CCN(C(=S)NCc4ccccc4)CC3)ncnc2cc1Cl	13538387	XYJLQNMUEAJOTN-UHFFFAOYSA-N	454.987	3.438	0	1	JGAF	
Nc1nc(NC2Cc3ccccc3C2)nc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)n1	13800853	ZLGMLXUNZJUGAG-UHFFFAOYSA-N	496.619	3.090	0	1	JGAF	
O=C(Nc1ccccc1F)[C@@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	16031522	DPTLFFVJNGNGSL-ZRCGQRJVSA-N	474.536	3.366	0	1	JGAF	biogenic
CN[C@H](CC(C)C)C(=O)N[C@@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@@H]2C1	25201038	HRLFVPNFSNZXHU-AHRSYUTCSA-N	454.596	3.091	0	1	JGAF	biogenic
CN(C(=O)NC1CCN(c2cc(Cl)cc(Cl)c2)CC1)C1CCN(S(C)(=O)=O)CC1	29126461	SYMLOKOWCQJGOQ-UHFFFAOYSA-N	463.431	3.028	0	1	JGAF	
CSC[C@@H](NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O	33934474	GVWQODXQDPMMQQ-LJQANCHMSA-N	455.532	3.312	0	1	JGAF	biogenic
C[C@@H](O[P@](=O)(O)[C@@H](CCc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O	40475148	MEDACFPWUJRLOU-QMMLZNLJSA-N	488.477	3.041	0	1	JGAF	
CCOC(=O)[C@H](C(C)=O)[C@@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)c2ccccc2oc1=O	43120882	UUQQOGFXEWRWOA-WOJBJXKFSA-N	470.474	3.425	0	1	JGAF	
O[C@](CN1CCN(CCCOc2ccc(Cl)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F	45300240	LKVIIFMPPHHJHH-XMMPIXPASA-N	491.970	3.184	0	1	JGAF	
CN1CCC(NCc2cccc(-c3ccc(S(=O)(=O)NCCN4CCCC4)c(F)c3)c2)CC1	45337299	MAYVLJPQRULTCH-UHFFFAOYSA-N	474.646	3.051	0	1	JGAF	
CC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CNC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	72110063	BHCWMZPRJGMUEN-DNVPGCTHSA-N	493.729	3.353	0	1	JGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCc2ccccc2S1(=O)=O	72124551	AESGFSDTJBTWHL-LEWJYISDSA-N	460.596	3.120	0	1	JGAF	
COC(=O)c1ccc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2CCNC(C)=O)cc1	82181521	VRFBMBKGPPXRJF-UHFFFAOYSA-N	462.485	3.167	0	1	JGAF	
CCCCNC(=O)c1ccc2c(c1)[C@@H](NCCCN1CCCC1=O)CC1(CCN(C(C)=O)CC1)O2	82182406	XENROIIMQJSNMW-QHCPKHFHSA-N	484.641	3.023	0	1	JGAF	
O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)c1cc(Cl)cc(Cl)c1	95675201	DOQFJJOYHUUDAI-YZGWKJHDSA-N	487.405	3.000	0	1	JGAF	
O=S(=O)(N[C@@H]1CC[C@@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@@H]1CO)c1ccc(Cl)cc1	95675468	CDLJASURWSOPPJ-CZTZKLFOSA-N	494.976	3.015	0	1	JGAF	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccccc3)O[C@@H]1CO2	95888882	ZYJQZMHVTPLEPQ-BGWNEDDSSA-N	479.577	3.368	0	1	JGAF	
Cc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)O)O[C@@H]1CO2	95889263	URAYWVCNRSIXCX-LDQXTDLNSA-N	453.495	3.494	0	1	JGAF	
CCCCNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(C[C@H]3CC[C@H](N)CC3)c2n1	101508972	YKSFAELRDYTAHZ-PUZFROQSSA-N	463.634	3.027	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)[C@H]1C(=O)OCC(=O)N1CCCC[C@@H]1CC	103882957	NEYCXMCONNGZAL-NXWHXGLTSA-N	450.532	3.055	0	1	JGAF	
O=S(=O)(NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)[C@@H]1CCNC1	114980928	RYAARGWQEZMYTP-VWNXMTODSA-N	490.069	3.309	0	1	JGAF	
NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)CNC3CCCCC3)cc1-2	148337092	MIRZFPGISPGABZ-UHFFFAOYSA-N	487.560	3.326	0	1	JGAF	
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)C[C@H](C)S3)cc1	206068156	ZQHKBHLGJODSHP-XNBKQWERSA-N	465.011	3.045	0	1	JGAF	
Cc1cc(C)n2c1C=C1C=CC(CCC(=O)N3CC(=O)N4CCc5ccccc5[C@@H]4C3)=[N+]1[B-]2(F)F	221698989	PYOMCZKIVQSFSB-DEOSSOPVSA-N	476.336	3.454	0	1	JGAF	
CC(=O)O[C@@H]1OCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2c(c1)N[C@H]1C=CC=C[C@H]1S2	253639603	ICAMPLIGNURBFB-WEORMHMESA-N	485.606	3.006	0	1	JGAF	
C[C@]1(C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)CC1=CO[C@H]2C=CC=C[C@H]12	299820398	BFYOEADBZFTYBE-JXALWOEJSA-N	456.926	3.159	0	1	JGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1[C@H](C)CC	299885288	VFQYVXVHICTCHI-HUVFLSCGSA-N	486.657	3.201	0	1	JGAF	
O=S(=O)(O)c1ccc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c2c1	586947201	YLRYASJKSWOJNQ-UHFFFAOYSA-N	455.564	3.078	0	1	JGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@]1(CCCCC(=O)O)C1CCC1	963685293	GWOSGXBRPUPUJQ-IBGGVINMSA-N	494.588	3.441	0	1	JGAF	
C=CC(=O)N1CC([C@H]2CCNc3c(C(N)=O)c(-c4ccc(OCc5ccccc5)cc4)nn32)C1	1772642827	VEOFUTIRZQNTBU-OAQYLSRUSA-N	457.534	3.229	0	1	JGAF	
C[C@@H](CCCC(CO)CO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356396384	JNMALBXXJSWZQY-QIDUZXSVSA-N	452.676	3.355	0	1	JGAF	
CC[C@H](C[C@H](CC=C[C@@H](O)c1ccc(O)cc1)S(=O)(=O)O)c1ccc(OCNC(=N)N)cc1	2356843437	NLNUWTBGFAYOMJ-URZJWIJPSA-N	477.583	3.032	0	1	JGAF	
O=C1CCc2cc(S(=O)(=O)N3CCC(C(=O)N[C@@H]4CCCc5ccccc54)CC3)ccc2N1	6578185	VNNCJTKVOGVWQA-HSZRJFAPSA-N	467.591	3.166	0	3	JGAF	
CC(=O)Nc1cccc(-c2ccnc3c2C[C@H](C(=O)Nc2cccc(NS(C)(=O)=O)c2)O3)c1	61925960	QIPCUHJQPQDCKR-OAQYLSRUSA-N	466.519	3.021	0	3	JGAF	
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc(F)cc3)c(OC)c1)N1CCC[C@@]21C(=O)OC	102707194	SCGZTUASISKRRW-BILGYAHESA-N	466.509	3.185	0	3	JGAF	
CCOC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	13833708	HXBBAHFTXYKHGX-VXKWHMMOSA-N	468.550	3.187	0	1	JGAF	
O=C(c1ccccc1)N1CCc2c(c3cc(S(=O)(=O)O)ccc3n2C(=O)c2ccco2)C1	28124864	OKRLSFSVHBHDGK-UHFFFAOYSA-N	450.472	3.368	0	1	JGAF	
Cc1oc(-c2ccccc2)nc1CN(C)S(=O)(=O)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1	29546263	UHYNPAQWGPQRHD-IBGZPJMESA-N	471.560	3.365	0	1	JGAF	
COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]5CN6C[C@@H](C)[C@@H](C[C@@H](OC(C)=O)[C@@]52COC(C)=O)[C@H]63)CC[C@@H]41	84669260	OWUYOAUTJIUDTH-NQQKCEBWSA-N	471.594	3.117	0	1	JGAF	
O=C(C[C@H]1C=C[C@@H](NC(=O)CCN2CCCCC2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95675304	UFNCHKMEJBOGRV-TWJOJJKGSA-N	477.605	3.359	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)NC1CCCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95709487	NJOKSCVXTCYJRE-FCJXAUIASA-N	479.643	3.072	0	1	JGAF	
COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	95848585	RMUSSKPHVHOYNI-GSHUGGBRSA-N	470.570	3.121	0	1	JGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NC1CCC1	95887380	KPSAIAGNOOFEEI-SMOSDQRPSA-N	486.396	3.193	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4OC)cc3C(=O)N2C)O1	95888211	JJYNCQZLHYPURO-DHJUGAMNSA-N	496.564	3.246	0	1	JGAF	
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1F	139677623	LUMUHJQVMHUAOI-HOTGVXAUSA-N	453.518	3.290	0	1	JGAF	
Cc1cc2nc(O)c3cnn([C@H]4CCOC4)c3c2cc1C(=O)N1CCN(CCC(F)(F)F)CC1	261139908	MWRPBVYROYCCKJ-HNNXBMFYSA-N	477.487	3.270	0	1	JGAF	
CC1(C)O[C@@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321	299813216	KBDSLGBFQAGHBE-VXRDAYAXSA-N	470.518	3.137	0	1	JGAF	
O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2[C@@H]1CN1C(=O)[C@H]2CCCC[C@H]2C1=O	299848450	QHMKMDHYRMSXBC-PPGORRQASA-N	452.551	3.179	0	1	JGAF	
Cc1ccc(/C=C\S(=O)(=O)NCc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1	586941181	QJWVPJQEUUULLO-HJWRWDBZSA-N	459.471	3.255	0	1	JGAF	
COC(=O)c1cc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2c(F)c1Nc1ccccc1	587203855	MVZKBJGVBNSFRX-INIZCTEOSA-N	455.490	3.311	0	1	JGAF	
CNC(=O)COc1cccc([C@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)c1	963149328	UOOJEFWMQRUOQW-VWLOTQADSA-N	475.545	3.199	0	1	JGAF	
COc1ccc([C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c(Cl)c1O	963665669	HMFFZWXRYXQOKR-JTAQYXEDSA-N	496.947	3.257	0	1	JGAF	
O=C(NC1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1)c1cscn1	1772615076	VJUMVIFPKDOQKF-UHFFFAOYSA-N	479.444	3.431	0	1	JGAF	
CN=c1ncc(N2CCN(c3ccn4cc(-c5cc(Cl)c(OC)cc5OC)nc4c3)CC2)c[nH]1	1857580470	JSMSYQWMNWGLPG-UHFFFAOYSA-N	479.972	3.252	0	1	JGAF	
COCc1ccc(-c2cc3c(=N[C@@H](C)c4ccn(C)n4)c(C(N)=O)c[nH]c3cc2F)c(F)n1	1857606312	PGGHAVFPFPAMEW-LBPRGKRZSA-N	452.465	3.149	0	1	JGAF	
CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cc(=O)oc2ccc(OC)cc12	1857635051	QYSNTNPQEWUWOO-IBGZPJMESA-N	461.426	3.166	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@@]1(C)C2=O	2356700392	LBCMMCVJWBRFPN-VXISUAQESA-N	484.545	3.335	0	1	JGAF	
CCOc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C	8589321	VIUWGYLAYOWSKR-FQEVSTJZSA-N	471.579	3.131	0	3	JGAF	
Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccco3)CC2)n1	8690894	UDKRKZCIIFFUBU-CMDGGOBGSA-N	456.524	3.489	0	3	JGAF	
O=C(O)c1ccc(CCN2C(=O)CCN2CC[C@H](O)Cc2cccc(C(F)(F)F)c2)cc1	3815965	UCAFZBFLCPWPLH-FQEVSTJZSA-N	450.457	3.389	0	1	JGAF	
CC(=O)O[C@@H]1OCN(C(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)[C@H]1Cc1ccccc1	3826556	NVKJQZDPANYIKB-FIXSFTCYSA-N	454.523	3.254	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1	4153686	SBJFDYYKFAHRMN-XYURVEJXSA-N	465.550	3.313	0	1	JGAF	
O=C(O[C@@H]1CN2CCC1CC2)[C@](O)(c1ccccc1)c1ccc(I)cc1	13602954	MHBGDNWDRYOZPX-CTNGQTDRSA-N	463.315	3.165	0	1	JGAF	
O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)c1cccc(Br)c1	17139403	SONBIKCMTGMUHM-CQSZACIVSA-N	474.092	3.479	0	1	JGAF	
O=C(Cc1ccc(N2CCCCC2)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12	20149031	ZXYIRNXOAJYLCU-UHFFFAOYSA-N	453.568	3.274	0	1	JGAF	in-vivo
COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3CO[C@@H](CC(C)=O)[C@H]23)OCO4)cc(OC)c1OC	26266245	DBYUHLNFIXVCCS-RTNFKJFDSA-N	456.491	3.230	0	1	JGAF	
CCOC(=O)C[C@H](NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1)c1cnc2ccccc2c1	26481959	RXOKTGVCZQPCRN-NRFANRHFSA-N	461.522	3.048	0	1	JGAF	
CO[C@@H]1CCC[C@H](C(=O)CN2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)C1	27428979	UHFGEKKRWIBCPB-GSPCLOLRSA-N	472.626	3.294	0	1	JGAF	
CS(=O)(=O)c1ccc2nc(NCCNc3nc4ccc(S(C)(=O)=O)cc4s3)sc2c1	28903357	BXERIKAIHNXHDJ-UHFFFAOYSA-N	482.634	3.237	0	1	JGAF	
O=C(CCN1CCN(c2ccccc2)CC1)NCc1nc2ccccc2c(=O)n1-c1ccccc1	29123123	HMZOMKGOSBJWPE-UHFFFAOYSA-N	467.573	3.214	0	1	JGAF	
O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1OC[C@H](O)CCc1cccc(C(F)(F)F)c1	40421589	XLSNJVCYRKKOFS-AGDVZXGHSA-N	460.489	3.327	0	1	JGAF	
C[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NC1CCCC1	43746602	IMBCMHLXBQMPBI-AMOXOZGRSA-N	456.546	3.201	0	1	JGAF	biogenic
COc1cc2nc(N3CCN(C)CC3)nc(NCc3cc(OC)c(OC)c(OC)c3)c2cc1OC	82130001	CEPBRAPQBSSHIQ-UHFFFAOYSA-N	483.569	3.037	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2cccnc2SC)C1	82198255	NKSVOVVTNGJQPZ-JBACZVJFSA-N	457.596	3.053	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCO	82213468	GDFVXHVTDMJLQQ-CTNGQTDRSA-N	471.623	3.009	0	1	JGAF	
C[C@H](c1ccc(C=O)cc1)[C@H]1[C@@H]2C=C[C@@H]3N1[C@]3(O)[C@H]2[C@H]1C[C@H]2CC[C@H]3CCC[C@]34[C@@H](O)C[C@H]2[C@@H]4N1	85547699	QQELJGNZKMHFMU-LMFUXCLCSA-N	474.645	3.468	0	1	JGAF	biogenic,in-vitro
CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(CC2CCCCC2)C[C@H]1C	95687777	CLIUBKROLHTDHO-IECBHUPTSA-N	495.686	3.444	0	1	JGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)C2CCC2)O3)cc1	95701160	NOXLWXGQIVECCW-RHGYRFJNSA-N	481.593	3.236	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95709956	QKEPHUDXETVGHR-DTMUQXLISA-N	490.597	3.400	0	1	JGAF	
Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cncnc1)O2	95731716	XPLVEXAVWRQRFN-RLSLOFABSA-N	475.593	3.199	0	1	JGAF	
COC(=O)c1ccc(CN2CC(=O)N3[C@H](CO)[C@@H](c4ccc(-c5ccccc5F)cc4)[C@H]3C2)cc1	95798080	WMHJETGCEBHJCT-SLQPCKNISA-N	474.532	3.450	0	1	JGAF	
COC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2C1=O	95872195	UNXUVQNLDIFJJL-VJBWXMMDSA-N	460.530	3.388	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccccc3F)O[C@H]1CO2	95892029	SRWGLQOEGQWKII-JZWVFAODSA-N	498.555	3.054	0	1	JGAF	
O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@@H]1CO	95904888	JLBHWNUEZALAQX-JAXLGGSGSA-N	457.481	3.344	0	1	JGAF	
CC(C)(C)OC(=O)N1O[C@H]2CC[C@H]1C21CCN(c2ccc(N3C[C@H](CN)OC3=O)cc2F)CC1	102990376	PPLIFGHJAYECJA-VDGAXYAQSA-N	476.549	3.410	0	1	JGAF	
COc1nc(N2CC[C@@H](C)N(C(=O)c3cc(C)ccc3-n3nccn3)CC2)ncc1C(F)(F)F	116777586	DAHNFBUGNJUTAL-OAHLLOKOSA-N	475.475	3.134	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2C[C@H]4C[C@H]4C2)CC3)c1	144663639	XYIKZWZXWMRAEI-RYJQUDHMSA-N	476.646	3.491	0	1	JGAF	
Nc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1C(=O)O	169704718	WNJVGIPJSLLBIX-UHFFFAOYSA-N	471.399	3.423	0	1	JGAF	
O=C1NC[C@@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccccc3)n2)N1	169707441	LBTFELJXHTYRKI-KRWDZBQOSA-N	459.428	3.238	0	1	JGAF	
COc1cc2c(=NCCCCCN3CCCC3)[nH]c(N3CCCC3)nc2cc1OCCCO	473121718	RADJIATWHSOFIG-UHFFFAOYSA-N	457.619	3.100	0	1	JGAF	
C[C@]1(c2c[nH]c(C(=O)N3CCC[C@H](CO)C3)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587589132	NRRNFHHRKHCMCN-AWCXEYNZSA-N	462.502	3.442	0	1	JGAF	
CCOC(=O)[C@H]([C@@H]1CCS(=O)(=O)C1)[C@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1	962708681	KPVGMSJADNCCST-FZPGNPMOSA-N	455.617	3.019	0	1	JGAF	
CC1=C[C@]2(N[C@H](C(=O)O)Cc3c2cnc2ccccc32)/C(=C\NNc2ccc(C)cc2)C(=O)O1	963216855	AQAQWQMUKXBIQY-CMOQMYQESA-N	456.502	3.299	0	1	JGAF	
C[C@@H]1Cc2cc(F)ccc2[C@@]12c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1	963665684	HTAVIUSRGPTACW-LUUMXACGSA-N	474.532	3.375	0	1	JGAF	
CC[C@]1(CN)CO[C@H](c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)OC1	1772585589	ZYZJAGPJULWKIX-MEMLXQNLSA-N	478.525	3.057	0	1	JGAF	
O=C(N[C@H]1C[C@@H](n2cnc3c(NCc4cccnc4)ncnc32)C1)c1cccc(C(F)(F)F)n1	1772620365	LVELIXLMLUGJEH-GASCZTMLSA-N	468.443	3.381	0	1	JGAF	
COc1ccc(Nc2ncnc3c2ncn3[C@H]2C[C@@H](NC(=O)c3cccc(C)n3)C2)cc1OC	1772647400	GJTRIRZIYRVGHG-CALCHBBNSA-N	459.510	3.424	0	1	JGAF	
CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3cccc4cc[nH]c34)nn2C)cc1	1857586024	HECIIDBJDJAWPX-MRXNPFEDSA-N	494.573	3.396	0	1	JGAF	
COc1ccc2cc(F)nc(N3CCN(C[C@@H](O)CNc4cc(=O)oc5ccc(F)cc45)CC3)c2c1	1857608247	YRWGIADUYLSRMK-SFHVURJKSA-N	496.514	3.223	0	1	JGAF	
COc1ccc(CNS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)cc1	4759347	MHEWUFGJRHCUIY-LBPRGKRZSA-N	453.358	3.234	0	3	JGAF	
CC1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1	13782560	VXCUALOQISCVQB-HSZRJFAPSA-N	478.618	3.272	0	1	JGAF	
COc1ccc(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2Cc3ccccc3CN2)cc1	15959803	GBNJXBXOVNYGKL-KAYWLYCHSA-N	482.584	3.235	0	1	JGAF	biogenic
CCOC(=O)c1cnn(C[C@H](O)c2ccccc2)c1NC(=O)N1CCN(Cc2ccccc2)CC1	28702090	ZAZNACPXQYDTGI-QHCPKHFHSA-N	477.565	3.143	0	1	JGAF	
N=C(N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H]1CCc2ccccc21	29346384	SEFXLRXUTBGZIN-DQEYMECFSA-N	483.616	3.370	0	1	JGAF	
CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4)nc23)cc1	34000152	JTQQGQJIOVUSHE-UHFFFAOYSA-N	468.510	3.419	0	1	JGAF	
COCCNC[C@H](O)CO[C@H](c1ccncc1)c1cc(C)nc2ccc(Br)cc12	49126338	GYKUYSFRUDSFCS-PGRDOPGGSA-N	460.372	3.404	0	1	JGAF	
CC1(C)CN(C(=O)[C@H]2CCC[C@H]2NC(=O)[C@@H]2CC[C@H](O)C2)CC[C@]1(O)c1ccc(Cl)cc1	68121029	SVRPPFJTAYBKIT-KCBVEWRWSA-N	463.018	3.232	0	1	JGAF	
CCN1CCN(c2nc(NCc3ccc4c(c3)OCO4)c3cc(OC)c(OC)cc3n2)CC1	82125540	RBBSNJCVXPDDSV-UHFFFAOYSA-N	451.527	3.130	0	1	JGAF	
O=C(NCCO)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1	82191907	WGBMECKWNXNTAA-FTJBHMTQSA-N	458.558	3.191	0	1	JGAF	
C[C@H]1Cn2c(c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1	82206924	SPAMXYQKIOQHIS-INIZCTEOSA-N	456.502	3.336	0	1	JGAF	
CSCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccnc1SC	82218402	FENKIUCBLMZFNG-QUCCMNQESA-N	459.637	3.473	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cncnc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95681119	YKGKFPNMNDSRJA-IMWIBFENSA-N	483.613	3.221	0	1	JGAF	
CCCNC(=O)N1CC2(CN(Cc3cccc(OC)c3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	95868897	FWOPHCDQDQLKEA-DEOSSOPVSA-N	492.620	3.418	0	1	JGAF	
Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(S(=O)(=O)c5cn(C)cn5)CCCCN4[C@H]3CO)cc2)c1	95873774	QKDZBPPOMHIQFZ-RMTZWNOUSA-N	480.634	3.009	0	1	JGAF	
O=C(NC1CCCC1)[C@H]1[C@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CCc1ccccc1	95879742	SOZCKROKGCHQMO-GDWZEYGFSA-N	498.627	3.175	0	1	JGAF	
O=S(=O)(c1ccc(F)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccc2c(c1)OCO2	95894796	LVICBAVDXUVLQS-SLSDLSHTSA-N	482.533	3.092	0	1	JGAF	
CN1CCN(c2cccc(Cc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1	96169561	NCXDJXFYCRMDNT-UHFFFAOYSA-N	461.591	3.142	0	1	JGAF	
CN1CCN(c2cccc(Cc3nc4c(Nc5ccccc5S(C)(=O)=O)cccn4n3)c2)CC1	96169594	BIAKHLFITOQQOR-UHFFFAOYSA-N	476.606	3.219	0	1	JGAF	
NC(=O)c1cc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@@H]2Cc2ccccc2)ccc1F	98085481	BYUFDGDDUGMMBF-DSNGMDLFSA-N	461.537	3.423	0	1	JGAF	
O=C(C[C@H]1COCCO1)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1	100636780	PZYLBHCQWQEFQE-XJUOHMSHSA-N	457.615	3.100	0	1	JGAF	
CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C	101371100	SVXURYJJZRBANX-GWXYOMASSA-N	479.621	3.435	0	1	JGAF	
COc1ccccc1N1CCN(CCN2C(=O)C[C@@H](c3ccccc3C(F)(F)F)C2=O)CC1	102219024	GOEXOMLJRFZXRX-SFHVURJKSA-N	461.484	3.379	0	1	JGAF	
CC(C)(C)c1ccc(Cn2nc(-c3ccc(Cl)cc3)c(O)c(C(=O)NCC(=O)O)c2=O)cc1	103264997	LLBJXUHJYDBXSZ-UHFFFAOYSA-N	469.925	3.430	0	1	JGAF	
Cc1nsc(-c2cc(C(N)=O)nc3cc(CN4C[C@@H](C)O[C@@H](C(F)(F)F)C4)ccc23)n1	221610328	DDBDGROTEFNXLP-BMLIUANNSA-N	451.474	3.312	0	1	JGAF	
C[C@@H]1CN(C(=O)c2ccccc2-n2nccn2)[C@H](Cc2cc(-c3ncccn3)ccc2F)CO1	222114972	CWXMVKZSRVPZAO-YLJYHZDGSA-N	458.497	3.336	0	1	JGAF	
Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@@H]3c4ccccc4C[C@H]3O)cc2F)cn1	224804117	JJQIKYLGCPBLRC-RCZVLFRGSA-N	476.533	3.469	0	1	JGAF	
COc1ccc(CCCC(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@H](C)CO)cc1OC	299884132	SNSWSRSQIXRJIU-PTUXOGIPSA-N	490.641	3.090	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(Br)ncc2[nH]1	586945306	GAWCWZZFDZVTMP-LBPRGKRZSA-N	451.346	3.153	0	1	JGAF	
CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	587112310	FUKIIELOVYAOHO-IBGZPJMESA-N	454.474	3.232	0	1	JGAF	
CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1	587395794	TZFBSZQDEJPFTG-OAQYLSRUSA-N	490.560	3.380	0	1	JGAF	
Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(F)cc4)[C@H]3C2)nnc1-c1ccn(C)c(=O)c1	653725063	XRJAGLUSGLFLQK-RXVVDRJESA-N	468.602	3.013	0	1	JGAF	
CCN1C(=O)c2cccc3c(S(=O)(=O)N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ccc1c23	653739796	XUQIOUKGJXMSHX-HNNXBMFYSA-N	459.568	3.498	0	1	JGAF	
O=C(NC[C@@H]1CCCO1)c1cc([C@]2(C3CCCCC3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c[nH]1	962896164	AKRAVSCMPHPMGV-CHZKFRDHSA-N	469.557	3.485	0	1	JGAF	
C[C@H]1CCO[C@]23CCC[C@H]2n2cc(C(=O)NCc4ccc(F)c(Cl)c4F)c(=O)c(O)c2C(=O)N13	1772641205	CMALLVBJWGCACH-HWKBYUMMSA-N	493.894	3.101	0	1	JGAF	
O=C(Nc1ncnc2[nH]cnc12)c1cccc(-c2cccc(-c3cn(CP(=O)(O)O)cn3)c2)c1	1857572965	NPONTIVCAUSRBU-UHFFFAOYSA-N	475.405	3.271	0	1	JGAF	
COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@](C)(CC[C@]4(O)C(C)(C)[C@@H](O)CC[C@]42C)O3)cc1	2356414876	UAHDIKFHLMWTTE-SGFIESEYSA-N	470.562	3.452	0	1	JGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C[C@H]3C[C@@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2O	2356581333	SJCCUQCEQOTXML-PZZFMAPHSA-N	474.550	3.052	0	1	JGAF	
CC(=O)[C@@H]1C[C@]2(C)[C@H](C[C@H](O)[C@]3(C)Oc4cc(O)c5c(c4C[C@@H]23)C[C@@H](C)OC5=O)C(C)(C)C1=O	2356719430	YAXVTWLLZWZEHX-UJHCVELJSA-N	470.562	3.395	0	1	JGAF	
O=C(Nc1nnc(C2CC2)s1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F	2632006	XWBZNRYIHZLLEP-KRWDZBQOSA-N	458.540	3.309	0	3	JGAF	
O=C1NCCOC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1	61948576	XZBPAIHDGFOOHV-OKWBFRAISA-N	496.579	3.021	0	3	JGAF	
O=C(NCCc1ccccc1F)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1	791326	MAYIMJUDTNZHFM-REWPJTCUSA-N	454.546	3.155	0	1	JGAF	
C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(NC(=O)c2ccccc2)cc1	27200237	MECCFJNOAIXQAY-MRXNPFEDSA-N	458.522	3.222	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1cccc(Cl)c1	35821227	NXUBZENTAKDYCG-DXIQSLLYSA-N	468.937	3.429	0	1	JGAF	
C[C@@H]1CN(CC(F)(F)c2ccncc2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1	38348519	ZSIVBDKHGVHTKM-BEFAXECRSA-N	493.498	3.338	0	1	JGAF	
CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccncn3)c2)o1)C1CCCCC1	58575955	KCFVQFHCAXDOGF-HSZRJFAPSA-N	475.549	3.091	0	1	JGAF	
CN(CC(=O)OC(C)(C)C)CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4	82157529	KFWVIZJMNZMAAO-UHFFFAOYSA-N	461.518	3.150	0	1	JGAF	
CCc1[nH]c2nc(Sc3ccc4[nH]cc(C(=O)O)c(=O)c4c3)nc(N3CC[C@H](N)C3)c2c1Cl	95587193	RFTPRLBFEIWFGI-JTQLQIEISA-N	484.969	3.402	0	1	JGAF	
COc1ccc(NC(=O)NCCNC[C@@H](O)COc2ccc(OCCOC3CCCC3)cc2)cc1	95601763	LXJWOHAAEMZVAW-OAQYLSRUSA-N	487.597	3.184	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C	95679593	QLLXIIGSIJZOMW-PMAPCBKXSA-N	488.629	3.349	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@@H](C)N(C)C[C@H]1C	95688152	GQIOCIZGVGBONP-DNVFCKCGSA-N	489.638	3.232	0	1	JGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CC1CC1)O2	95713899	XCZLIFOMEKVHBR-LLJLJFOGSA-N	481.593	3.236	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(Cl)c2)O1)NCc1cccc(F)c1	95885153	NKUSKURMHWVQDD-NAVOZUGXSA-N	476.976	3.295	0	1	JGAF	
C[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1)c1ccccc1	95885645	ZKOFYXRBCVEMOR-ANQOARCNSA-N	467.566	3.095	0	1	JGAF	
CC(C)[C@H]1CN(C)C(C)(C)CN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C	114184497	NEIYTCOSTAAIJF-GOSISDBHSA-N	453.591	3.278	0	1	JGAF	
Cc1ccc(NC(=O)[C@H](CC2CCOCC2)n2ncc3c(S(=O)(=O)C4CC4)cccc32)nn1	137706541	KPRQPTJCLNSJOG-FQEVSTJZSA-N	469.567	3.067	0	1	JGAF	
CCOC(=O)[C@H]1CCCN1C(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)c2n1CCOC2	143663563	ZAKGQRRRMPCMMO-WOJBJXKFSA-N	453.539	3.067	0	1	JGAF	
CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N[C@@H]4CCC[C@@H](C)[C@@H]4C)CC3)cc2C[C@@H]1C	169294504	HGVGEQWWCDXFSL-SCYDXJQRSA-N	475.655	3.326	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1ccc(C)cc1	169354090	HONZOYANONDYOS-ZRCGQRJVSA-N	456.564	3.064	0	1	JGAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NCC(=O)N3CC[C@H](O)C3)no2)cc1C#N	202713858	KQXOGRUVHYXXAQ-WMZHIEFXSA-N	487.560	3.233	0	1	JGAF	
CCOC(=O)C1(Cc2ccc(Br)cc2)CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1	207282438	QNHZGRPXIDABBQ-UHFFFAOYSA-N	484.416	3.366	0	1	JGAF	
C[C@H](C(=O)NCC(F)F)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1	221025215	RSUXEXZLONGJBF-WMLDXEAASA-N	498.958	3.422	0	1	JGAF	
COc1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)cc1	473154678	KCUAKLOMKSBNGE-UHFFFAOYSA-N	455.518	3.419	0	1	JGAF	
Cn1nc(C(=O)O)c(I)c1-c1nc2c(OC(F)(F)F)cccc2[nH]1	587179812	GQZPGNHUWPIWGC-UHFFFAOYSA-N	452.130	3.165	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCCCN2C(=O)[C@H]3[C@H](N=CN3C)N(C)C2=O)N1	587769559	NZFBIXMGPYIBIX-RMBJASJFSA-N	494.409	3.070	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3nc(O)c(S(C)(=O)=O)cc32)N1	587847130	GBLSIICXDPIPDI-OVWNDWIMSA-N	455.349	3.206	0	1	JGAF	
O=C1O[C@@H](CNC(=S)Nc2ccccc2F)CN1c1ccc(N2CC3(COC3)C2)c(F)c1	1772620995	MYNPXNXTDZXDNT-HNNXBMFYSA-N	460.506	3.113	0	1	JGAF	
CN1CCN(c2ccccc2CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)CC1	1857603579	PEYRGHUYETUFKN-UHFFFAOYSA-N	489.649	3.034	0	1	JGAF	
COc1cc(CC2([C@H](C[C@@H](CCC[C@@H](C)O)OC(C)=O)OC(C)=O)CCNCC2)ccc1O	2356351193	RYXYXJBMLQBBRW-JKHABCDFSA-N	465.587	3.118	0	1	JGAF	
CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@H](C)C(CO)=C[C@@H]3C=CC[C@@H](C)C[C@@]1(C)O	2356660104	DTQYSDBDFRRYKL-ZODOJAFKSA-N	481.633	3.226	0	1	JGAF	
COc1cc([C@H](C(C)=O)[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2OC)OCO3)cc(OC)c1OC	2356746887	YDOCSDWJMKBBPQ-NDXORKPFSA-N	472.490	3.154	0	1	JGAF	
CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)NCCCCCNC(=O)OC(C)(C)C)cc1	15952229	UJLZQLBWHZNEJR-UHFFFAOYSA-N	487.557	3.264	0	3	JGAF	
COc1ccccc1NC(=S)NN/C=C1\C=Nc2ccc(S(=O)(=O)N3CCCCC3)cc21	15974337	HJHSDXDGSLWKFO-FOCLMDBBSA-N	471.608	3.418	0	3	JGAF	
O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1ccc(C(=O)c2ccccc2O)cc1)c1ccc(O)cc1	12501369	SQLYTJZXRRDERK-ISKFKSNPSA-N	474.513	3.036	0	1	JGAF	in-vivo
CN(C(=O)c1ccc2c(c1)CN(CCc1ccccc1)C(=O)[C@H](CC(=O)O)N2)c1ccc(C(=N)N)cc1	13760498	IWCHQFARBPQTAE-DEOSSOPVSA-N	499.571	3.087	0	1	JGAF	
COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1	15437569	GNEBCJSVBPOZPZ-UHFFFAOYSA-N	478.530	3.304	0	1	JGAF	
Cc1ccc(S(=O)(=O)NN[C@H]2Oc3cc4c(cc3[C@H](c3ccccc3O)[C@@H]2C)OCO4)cc1	17252796	PLWJNYSOUXYBJD-MRDSIPGCSA-N	468.531	3.399	0	1	JGAF	
COc1ccc(OC[C@@H](O)CN2CCN([C@H](CNC(=O)c3ccccc3)c3ccccc3)CC2)cc1	26165506	DUVOINUOAIPORF-LBNVMWSVSA-N	489.616	3.224	0	1	JGAF	
CN(CCOc1cccc2ccccc12)CCc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1	26747571	VYHVWQNDXKISEQ-UHFFFAOYSA-N	476.620	3.119	0	1	JGAF	
O=C(O)c1ccc(CCN2C(=O)CCN2CC[C@@H](O)Cc2cccc(Br)c2)cc1	28962074	MMKYRZFPISEJKE-HXUWFJFHSA-N	461.356	3.133	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2F)N(C(=O)CNC(=O)OCc2ccccc2)C1	82198073	KHXLWDYLFMIGRD-JTHBVZDNSA-N	485.556	3.155	0	1	JGAF	
CC[C@@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1	82237049	FTJBVXOCPBSAKD-VOQZNFBZSA-N	493.048	3.012	0	1	JGAF	
O=C1N(CCO)CCN1CCN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1	87626912	YIZGWMMUCQTBCT-ZCYQVOJMSA-N	487.019	3.403	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1F	95600755	RQLOITHXBXVBKT-AHNRGXKQSA-N	468.525	3.265	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CCN(C(=O)c2ccccn2)CC1	95868688	JZMSKNOCFDFLBO-QFIPXVFZSA-N	491.592	3.213	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CC3)CC[C@H]21	95889078	ZHLZLPNOKHOQLT-FJIJXJHWSA-N	495.551	3.375	0	1	JGAF	
CO[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN(C(=O)Nc1ccccc1F)[C@@H](C)CO	95898920	DYSXQKGXYVAXRN-HOIFWPIMSA-N	499.580	3.151	0	1	JGAF	
COc1ccc(CNC(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)C5CCC5)ccc4O[C@@H]3[C@H](CO)O2)cc1	95901847	QQFSWHWRRZLIPD-GUAAGHCTSA-N	480.561	3.135	0	1	JGAF	
Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@](CNC(=S)Nc5ccc(Cl)cc5)(O4)[C@@H]3C2=O)cc1	100514790	WZOZJSHHCQGURG-KEXUJGGDSA-N	453.951	3.448	0	1	JGAF	
CCOC(=O)N1CC(Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)CC3CC3)c2)C1	114240937	PQSAQCVJELMITK-UHFFFAOYSA-N	472.607	3.347	0	1	JGAF	
COc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccc(F)cc3)NN(C(=O)c3ccc(C)cc3)[C@@H]2C1=O	169305630	YRNNIFRCYLSLLR-ZRBLBEILSA-N	459.477	3.403	0	1	JGAF	
CC1=C/C(=C/[C@@H](C)[C@@]23OC(=O)C[C@]2(C)[C@H]2C[C@]4(O)C[C@@H]5C(=O)OC(C)(C)[C@@H]5CC[C@@H]4[C@H]2O3)OC1=O	169667225	WPNZMJDTCMVTEH-ZMIDRHDRSA-N	486.561	3.177	0	1	JGAF	
Nc1ncc2c(C(=O)c3cncc(NC(=O)Cn4ccc(C(F)(F)F)n4)c3)cn(C34CC(C3)C4)c2n1	169686345	SIDDUWOUHTXSEH-UHFFFAOYSA-N	496.453	3.003	0	1	JGAF	
O=C1C[C@H](C(=O)Nc2cc(-c3cccc(CNCC(F)(F)F)c3)n(-c3ccccc3)n2)CN1	169707406	HMWJWGXKGPFNMF-KRWDZBQOSA-N	457.456	3.266	0	1	JGAF	
C[C@@H]1CC[C@@H](Oc2cc(I)ccn2)CN1C(=O)c1ccccc1-n1nccn1	220147655	DGGVZEGNYMJZDB-GDBMZVCRSA-N	489.317	3.339	0	1	JGAF	
O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC[C@@H]2CC[C@@H]3[C@H](C2)C3(F)F)cc1F	261096583	FMYQPHFDUVYTAS-JLZZUVOBSA-N	458.502	3.444	0	1	JGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2c(F)cccc2Cl)C1	299875445	CYZRQBCZXHJUKO-XORNHQRDSA-N	472.948	3.374	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cnc4ccccc4c3[nH]2)C(C)C)cc1	586939501	UZVPOGCPIODAIF-NRFANRHFSA-N	451.552	3.423	0	1	JGAF	
O=C(O)c1nn(Cc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1I	587184973	IBTOSDOSCDIEFB-UHFFFAOYSA-N	487.126	3.160	0	1	JGAF	
CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@@]12CC(=O)c1cc(C)cc(N)c1O2	587384235	YVHDHRAUXACTRF-SPLOXXLWSA-N	454.470	3.347	0	1	JGAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CS(=O)(=O)Cn1cc(Cl)cn1	587863344	GSACGWGLYNPVER-UHFFFAOYSA-N	462.837	3.140	0	1	JGAF	
COc1ccc(-n2c(C)nc3c(NCCN4CCOCC4)nc(-c4ccc(O)cc4)nc32)cc1OC	653861826	RFSONWDMPAWABQ-UHFFFAOYSA-N	490.564	3.258	0	1	JGAF	
CCOC(=O)[C@]1(c2ccc(OC)c(F)c2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21	962637459	LYACBPDGTZPPLP-OXQOHEQNSA-N	457.376	3.139	0	1	JGAF	
COc1cc(OC)c([C@H]2[C@H](c3cccs3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1	1772639875	PINVBIOHURQBSS-SFTDATJTSA-N	474.560	3.293	0	1	JGAF	
O=C(Cc1ccccc1)Nc1nnc(OC2CCN(c3nnc(NC(=O)CC4CC4)s3)CC2)s1	1857558283	RGABZCQZPVMRBT-UHFFFAOYSA-N	499.622	3.357	0	1	JGAF	
CS(=O)(=O)c1ccc(-n2cc(/C=C/C(=O)NCc3cccnc3)c(-c3ccncc3)n2)cc1	1857652713	FSYGFRMYEGXAIX-RUDMXATFSA-N	459.531	3.062	0	1	JGAF	
C[C@@]12CC[C@@]3(CC4=CC[C@@H]5[C@]6(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]6CC[C@]5(C)[C@]4(C)C[C@H]3O[C@H]1O)C2	2356491459	IXXYZXGNMUHRMW-RSFIBDKESA-N	490.681	3.146	0	1	JGAF	
Cc1c(C(C)(C)C)s/c(=N\S(=O)(=O)c2cc(Cl)ccc2NS(C)(=O)=O)n1C	14944754	BOBRLPXEJQWZNI-CYVLTUHYSA-N	452.023	3.007	0	1	JGAF	
N=C(N)c1ccc2[nH]c(-c3cc([C@H](CC(=O)O)C(=O)O)cc(-c4cccc(CO)c4)c3O)nc2c1	14956822	VJFXQCZDVMQZRU-KRWDZBQOSA-N	474.473	3.022	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCC[n+]4cccc(C)c4)ccc3nc2-1	28360200	VWIHVXLWXHIZKX-LJAQVGFWSA-N	498.559	3.145	0	1	JGAF	
CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)[C@@H](c5cccc6ccncc56)[C@@H](O)C[C@@H]42)C=C3[C@@H](O)[C@@H]1O	28872506	BUTORDZKSKJBAT-KMWHWPCOSA-N	488.628	3.319	0	1	JGAF	
Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccc(F)cc2)[nH]c2ccccc2c1=O	28979724	BMUCAMYIELEPCV-QHCPKHFHSA-N	485.515	3.202	0	1	JGAF	
CN(C[C@@H]1CC(Br)=NO1)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1	32303455	FRFFWAWJBBXDFY-OALUTQOASA-N	474.355	3.480	0	1	JGAF	
COc1cccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCC(C)C)[C@@H](C(=O)NC4CCCCC4)[C@]34C=C[C@H]2O4)c1	34847403	FLHUQXFFPGXPOW-AEQXRQRWSA-N	495.620	3.279	0	1	JGAF	
C[C@@H](C[C@H](O)CC(C)(C)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	40164256	OXSBBBPDYVCAKC-ADOBZTNCSA-N	452.676	3.496	0	1	JGAF	endogenous,in-man
O=C(CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)N[C@@H](Cc1ccc(O)cc1)C(=O)O	40576234	LJJDRWULPAMTBP-GAPPKZSKSA-N	471.598	3.333	0	1	JGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ncc(C(F)(F)F)cc3F)CC1)C(=O)C2	40919167	ZSBAUNAHYMLNTH-BFUOFWGJSA-N	463.497	3.087	0	1	JGAF	
CC[C@H](C)[C@H](NC(=O)O[C@H]1C(=O)c2ccc(OC)cc2O[C@H]1c1ccc2c(c1)OCO2)C(=O)OC	72137482	HHKOLZVBIBQRSZ-UDYNMMMYSA-N	485.489	3.423	0	1	JGAF	
CS(=O)(=O)NCc1cccc(-c2cc(=O)n(C[C@@H]3CN4CCC3CC4)c3ccccc23)c1	95591981	BWIUDGOSVXNDKJ-NRFANRHFSA-N	451.592	3.060	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95717016	NKLSEYRUEMFGSG-SELNLUPBSA-N	474.623	3.299	0	1	JGAF	
C[C@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)c1ccccc1	95886010	GJTYTIMKVRFBBJ-KAVIJBJXSA-N	485.556	3.234	0	1	JGAF	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3)O[C@H]1CO2	95888878	ZYJQZMHVTPLEPQ-BKULYWANSA-N	479.577	3.368	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1F	95901257	PQGDHXQAWUKBGY-VVEXTSJTSA-N	468.525	3.265	0	1	JGAF	
C[C@H]1C[C@]2(C)CC(=O)[C@@H]1[C@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12	101177876	WDWXQJUJLWRBDX-MBEABXJYSA-N	474.001	3.020	0	1	JGAF	
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(CNC(C)=O)nn1-c1ncccc1Cl	103205913	LMBDSULDALWCDG-UHFFFAOYSA-N	475.336	3.131	0	1	JGAF	
CN(C)S(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@H](N)CC2	143034808	BROVLNRBRMEFNH-WIYYLYMNSA-N	472.438	3.368	0	1	JGAF	
COc1cc(C(F)(F)F)ccc1-c1nccc2c1CCN(S(=O)(=O)Nc1ncns1)C2	147532836	BBPRKEXJCZTNGZ-UHFFFAOYSA-N	471.486	3.343	0	1	JGAF	
CC(=O)N/C(=C\c1ccsc1)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C	169343032	ZKLBSEBOMJFEQG-WXTJLJCUSA-N	477.627	3.270	0	1	JGAF	
O=C1N=Nc2nc(CN3CCCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc3cccc1c23	169710182	AMXIDJKFSJSUHU-UHFFFAOYSA-N	470.942	3.417	0	1	JGAF	
Cc1c(Cc2ccccc2S(=O)(=O)c2cccc(Cl)c2)c2c(n1CC(=O)O)CCNC2=O	205452745	UXAWULDWKIHITE-UHFFFAOYSA-N	472.950	3.244	0	1	JGAF	
C[C@H](Nc1ncnc(N)c1C#N)c1nn2ccc(Cc3cccc(O)c3)c2c(=O)n1-c1ccccc1	208989099	DBHYJFRSKVCSJY-INIZCTEOSA-N	478.516	3.199	0	1	JGAF	
CC(C)S(=O)(=O)c1ccc([C@H](C)Nc2nc(Cl)cc(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)cc1	221917278	VYAVVBNXCNPSAJ-WOSRLPQWSA-N	468.963	3.191	0	1	JGAF	
CCc1c2c(nn1C(=O)N(C)C)C(=O)N(c1cc(C)c(=O)n(C)c1)[C@H]2c1ccc(Cl)cc1	261155906	PYQBVMHZKQXFAY-FQEVSTJZSA-N	453.930	3.386	0	1	JGAF	
CC(C)[C@@]1(n2cc(-c3ccccc3)nn2)Oc2c(cc3ccc(=O)oc3c2CN2CCN(C)CC2)C1=O	473083717	DCTPQJYAGAPANO-MUUNZHRXSA-N	499.571	3.383	0	1	JGAF	
O=C(O)C[C@H](C(=O)O)c1cc(O)n(Cc2nc3ccccc3n2Cc2cccc(F)c2)c1O	587945543	MYNHQLHWFMVTOK-INIZCTEOSA-N	453.426	3.128	0	1	JGAF	
O=C([C@@H]1Cc2ccccc2[C@]2(C=C(CN3CCc4ccccc4C3)OCC2=O)N1)C(F)(F)F	962768905	RVIKKUJIHUEZBG-URXFXBBRSA-N	456.464	3.069	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@]12CC[C@@H](O)[C@@H](CC1)O2	1772605883	KJJZPXPPLBVCML-ZMOMAAQPSA-N	461.494	3.185	0	1	JGAF	
Nc1nn2cccnc2c1C(=O)Nc1cn([C@H]2CCNC2)nc1-c1cc(Cl)ccc1OC(F)F	1772649185	YZMIQTVIZUMJRU-LBPRGKRZSA-N	488.886	3.217	0	1	JGAF	
CC(C)=CCCC(C)=CCC[C@]1(C)Oc2c(c(O)cc3c2CN([C@H](CO)C(=O)O)C3=O)C[C@H]1O	2356638405	BWPFIDWJPVFHKS-MZEQIWSPSA-N	473.566	3.321	0	1	JGAF	
COCCCN[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21	2491738	ZEOFANIYNNPJAZ-DEOSSOPVSA-N	465.594	3.447	0	1	JGAF	
CCOC(=O)[C@H]1CCCN(C(=O)Cn2ncc3c(C)n(Cc4ccc(Cl)cc4)c(C)c3c2=O)C1	8611185	IVWKFWKRRGHYBU-IBGZPJMESA-N	484.984	3.318	0	1	JGAF	
COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(CN)c3)nc(N)c2cc1OC	13782115	NKJBCMUSAUNZIV-UHFFFAOYSA-N	480.613	3.457	0	1	JGAF	
O=C1N[C@H]2CCN(S(=O)(=O)c3cccs3)[C@@H]2C(=O)N1c1ccc(Oc2ccccc2)cc1	25425653	VVGHXIBOQXYPNC-ICSRJNTNSA-N	469.544	3.428	0	1	JGAF	biogenic
O=C(Cc1cccs1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21	28458277	CWEWMLKWBMKRPU-HXUWFJFHSA-N	467.572	3.335	0	1	JGAF	
C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CBr	29469414	NDZUDMFINCSTRL-HXMJFUIQSA-N	455.364	3.298	0	1	JGAF	
COc1ccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(Cc3cccs3)nn4C)C2)cc1OC	82195974	GSKIBKJRQVLSKD-UHFFFAOYSA-N	464.547	3.130	0	1	JGAF	
O=C(NCCCCc1nc2nc(N3CCCC[C@@H]3CCO)ccc2[nH]c1=O)OCc1ccccc1	82231585	MSUQTQXHABYAEL-HXUWFJFHSA-N	479.581	3.309	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CC1)CC31CCN(C(=O)c2ccncc2)CC1	95663966	YZMPOOQFGZWAIM-QFIPXVFZSA-N	474.561	3.031	0	1	JGAF	
CCC(=O)N1CC2(C1)CN(Cc1cc(F)ccc1F)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	95793875	QQUUFBOXHSZBQJ-NRFANRHFSA-N	455.505	3.494	0	1	JGAF	
CCCCCS(=O)(=O)NC(=O)C(=O)N1CCC(COc2ccccc2C(C)(C)C)CC1	96177569	VQARHRAUNOXKGL-UHFFFAOYSA-N	452.617	3.238	0	1	JGAF	
CCOc1cccc2c1O[C@]1(C)[C@H](C(=O)Nc3ccc(OC)cc3)[C@@H]2NC(=S)N1CCOC	100303234	PJKVXSZJEWJYLU-DCLXLUIPSA-N	471.579	3.335	0	1	JGAF	
Cc1nc([C@](C)(NC(=O)c2cc(OCC(F)(F)F)c(N3CC(F)(F)C3)cn2)C2CC2)no1	146572758	PUIFIAKJPOELEW-QGZVFWFLSA-N	461.391	3.225	0	1	JGAF	
CC[C@H]1C2=C3[C@H](CC[C@H]4[C@H](OC)OC[C@](C)([C@@H]34)N(C(=O)OC(C)(C)C)C2)[C@@H](CO)[C@@H]1CO	169305950	CUOPYDNUVVZISO-LZJJXAGASA-N	451.604	3.194	0	1	JGAF	
O=C(O)CCC/C=C/C[C@H]1[C@H]2CC[C@@H](O2)[C@H]1CNC(=O)CNC(=O)CSc1ccccc1	253635970	SPDCRJBFMONBLH-ZNSJADPDSA-N	460.596	3.006	0	1	JGAF	
O=C(c1ccc2[nH]c(-c3cc(-c4cccc(Cl)c4)[nH]n3)nc2c1)N1CCN(CCO)CC1	587068306	PSPZXWABUOKEOQ-UHFFFAOYSA-N	450.930	3.024	0	1	JGAF	
COC(=O)C1=NN(c2ccc(OC)cc2)C(=O)C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	587765382	CFVADFIHSJPFJN-YTEVENLXSA-N	490.329	3.292	0	1	JGAF	
CC[C@]1(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)CC(=O)c2ccccc2C1	587960843	NUVCOIVNNPQXIN-XMMPIXPASA-N	453.564	3.352	0	1	JGAF	
CNC1=C[C@]2(C(Cl)=NN1C)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1	963417902	RFGXQHNAVBMEQZ-MHECFPHRSA-N	463.925	3.073	0	1	JGAF	
Oc1nc(N2CCN(c3nccs3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1	1772578063	AMOYOEADVIJFEK-OAHLLOKOSA-N	494.650	3.406	0	1	JGAF	
O=C1C[C@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ccc(OC4CCC4)nc3)CC2)N1	1857539651	CTFHYIUCYDKSPB-HXUWFJFHSA-N	451.449	3.212	0	1	JGAF	
C[C@@H](C[C@H](O)CC(C)(C)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356285130	OXSBBBPDYVCAKC-CVSUNISISA-N	452.676	3.496	0	1	JGAF	
C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@H](OC(=O)C=Cc4ccccc4)[C@@H]4[C@H](CC[C@]3(C)[C@H](O)[C@@H]2[C@@H]1O)C4(C)C	2356542364	ZFZHLCYJAAZLGY-XWRUIAHISA-N	482.617	3.382	0	1	JGAF	
C[C@@H]1C(=O)[C@@H](C)[C@@H](O)[C@H](C)C(=O)O[C@H](c2cc(O)cc(O)c2)[C@H](C)[C@@H]1Nc1ccccc1C(=O)O	2356714600	CWHSFNZCFPVDOB-HXZUKSJXSA-N	485.533	3.349	0	1	JGAF	
C=C1C=C(C(=O)OCC)Oc2cc3c(c(OCCN4C=CC5=NC=C[C@H]54)c21)C[C@@H](C(C)(C)O)O3	2356872271	YQWWMSPXBDVKGB-GCJKJVERSA-N	464.518	3.159	0	1	JGAF	
COCCN(C(=O)CCC(=O)Nc1cccnc1)[C@H](C(=O)NC1CCCCC1)c1ccccc1	6548785	KZMLRCATUGEYRP-VWLOTQADSA-N	466.582	3.466	0	3	JGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(N)=O)ccc1O2	768172	BEZWZLRCWGKIBW-HSZRJFAPSA-N	467.541	3.221	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1cccc(OC)c1OC	785437	IJQYSXZPFLDSKU-KUYVZQAISA-N	482.577	3.481	0	1	JGAF	
CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	4054631	RRVWREPFSRLKMH-CVAIRZPRSA-N	462.930	3.345	0	1	JGAF	
CCCCCC[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O1	14858935	YUJXCNCSPRKCFX-IZBOUPIGSA-N	487.641	3.035	0	1	JGAF	biogenic
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C)/C=C(\C)C(=O)O)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12	36465769	CTZHEJYWPUWXFG-OMTSHQSGSA-N	498.668	3.453	0	1	JGAF	
CC[C@@]1(OC(=O)[C@H](C)n2cccn2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	40380755	FJNZMZADZGHAFW-HAWMADMCSA-N	470.485	3.088	0	1	JGAF	
O=C(COc1cccc(F)c1C(=O)N1CCC[C@@H]1Cc1ccccn1)N[C@H](CO)Cc1ccccc1	49069175	KJRBPFSMQIDEAN-XZOQPEGZSA-N	491.563	3.167	0	1	JGAF	
COc1cccc(CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)sc34)c2)c1	82159834	PLKYHUCBRLEYME-QHCPKHFHSA-N	479.602	3.459	0	1	JGAF	
CCCCNC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)CP(=O)(OCC)OCC	82214301	RJIGGOHVCQEQRF-NHCUHLMSSA-N	484.530	3.364	0	1	JGAF	
NS(=O)(=O)OCc1csc(-c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)n1	89456445	BFZUMLKETMVSEH-UHFFFAOYSA-N	489.394	3.126	0	1	JGAF	
CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccc(Cl)cc3n2)CC1	95572435	LGZGODIORQOSNB-UHFFFAOYSA-N	472.936	3.084	0	1	JGAF	
CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(F)cc1	95603446	HABLAPXLJDLSLY-MFEFFIJZSA-N	488.572	3.259	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C	95681052	MZKHETAQBTVJKU-SRGWNRLKSA-N	484.597	3.451	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)c2ccc(F)cc2)C[C@@H]1C	95688093	VUTYONDHYAABPO-SRGWNRLKSA-N	485.556	3.431	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)c2ccccc2F)C[C@H]1C	95690264	JPQILOCSRFKHEV-HOZJOUCCSA-N	485.556	3.431	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2F)Oc2ncc(-c3cccnc3)cc2C1=O	95702913	AMJTYZNQZKKTKK-YTZAWJCFSA-N	492.551	3.275	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc1ccccc1)O2	95715805	XOQAGRGUPRAFCB-DRNXGGFFSA-N	451.567	3.036	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H]2O[C@H](CC(=O)NC3CCC3)CC[C@H]21	95892109	YQKQVGSXJQSTBB-QQKQFIJSSA-N	491.588	3.307	0	1	JGAF	
CCOC(=O)c1c(NC(=O)CSc2n[nH]c3c4ccccc4nc-3n2)sc2c1CCN(C)C2	102706898	SHEOUXMRZRNUIS-UHFFFAOYSA-N	482.591	3.415	0	1	JGAF	
COc1ccccc1[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H]1N	253685615	GKAWRWZNESUGQH-CRAIPNDOSA-N	455.461	3.253	0	1	JGAF	
CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)N1C[C@@H]2ON=C(Br)[C@@H]2C1	473154943	NFCDZRXLAYSBJJ-PMPSAXMXSA-N	452.349	3.078	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cccc(OC(F)(F)F)c3[nH]2)cc1	586940081	HNXNUBJZRLPBGR-INIZCTEOSA-N	482.484	3.412	0	1	JGAF	
COc1cc(-c2nc3c(O)nc(O)nc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1	586995770	OFLJMLFKHDNVPC-UHFFFAOYSA-N	486.282	3.220	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCCCN2C(=O)[C@H]3[C@@H](N=CN3C)N(C)C2=O)N1	587769541	NZFBIXMGPYIBIX-KYHWZVCOSA-N	494.409	3.070	0	1	JGAF	
CN1CCN(CC(=O)N2CC3[C@@H](c4ccccc4)CC(N(C)C)(C[C@@H]3c3ccccc3)C2)CC1	653890222	CWYNMWKJWDYMTK-QTYIPSGNSA-N	460.666	3.354	0	1	JGAF	
CN(C)C1CCN(CCn2nc(-c3ccc(NC(=O)OC(C)(C)C)cc3)c3c(N)ncnc32)CC1	653905135	DPZGKYJHTOSMIA-UHFFFAOYSA-N	480.617	3.449	0	1	JGAF	
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N3CCC[C@@H]3C(=O)O)c3ccccc23)cc1	1857579195	XIIZECUWKNXLCU-JOCHJYFZSA-N	484.530	3.182	0	1	JGAF	
C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)[C@H]2CCCC[C@H]2C1=O	13778523	WLXNPHCOZGQBSR-BMFZPTHFSA-N	453.461	3.044	0	3	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1	4381573	QAAJUQVYAFSUEO-ZNZIZOMTSA-N	488.584	3.274	0	1	JGAF	
COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)c1	8598435	VCTJNANGNDRPTD-UHFFFAOYSA-N	487.578	3.018	0	1	JGAF	
CCOP(=O)(CCCCCCCCn1c(N)c(Br)c(=O)[nH]c1=O)OCC	13558106	MIJMTEMQWKUMIR-UHFFFAOYSA-N	454.302	3.488	0	1	JGAF	
O=C(O)C[C@@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)n[nH]1)c1ccc2c(c1)OCO2	13976949	CTHYLBXDQVAGEJ-QGZVFWFLSA-N	450.495	3.314	0	1	JGAF	
CCN1C(=O)/C(=c2/sc3nc(-c4ccccc4C)nn3c2=O)c2cc(Br)ccc21	33750733	RVIJYURWPKVHFO-WUKNDPDISA-N	467.348	3.173	0	1	JGAF	
CC[C@@H]1O[C@H]2Oc3c(C)c(O)c(C)c4c3[C@H](C[C@H](c3ccc(OC)cc3)O4)O[C@@H]2[C@@H](O)[C@@H]1O	59727699	QCXFDMQUKXARQH-BEBLEFHESA-N	458.507	3.217	0	1	JGAF	
COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H](C)CO)cc1OC	82209360	WHHHWRKLFRHXRJ-RIFZZMRRSA-N	483.005	3.034	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2ccncc2)C[C@H]1C	95692359	RHXUULWZVSTJED-RRQZXNHTSA-N	480.609	3.436	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN[C@@H](C)CO3)c1	95693719	OOHQDHOXZWVAAU-HKARXFIJSA-N	455.555	3.041	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cccc(F)c1)O2	95730417	OYMACNCEHZXLLK-UREUOEFNSA-N	455.530	3.246	0	1	JGAF	
CCN1CCN(CCc2ccc(Nc3nc(-c4cncc(OC)n4)cc4cc[nH]c(=O)c34)cc2)CC1	96174457	JRDKAIPAWULAOW-UHFFFAOYSA-N	485.592	3.312	0	1	JGAF	
Cc1ccccc1S(=O)(=O)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1	100106273	WOQHGGYXTRHLGT-XNSYCPOSSA-N	475.614	3.492	0	1	JGAF	
O=C1N(CCCCN2CCN(c3cncc(Cl)n3)CC2)C(=O)C23[C@H]4CC[C@@H](C4)C12[C@@H]1CC[C@@H]3C1	100779109	XSSLUHCKBZCMSZ-AUBFIRTCSA-N	484.044	3.234	0	1	JGAF	
CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(OCC)cc3)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1	101373533	WLJCCELFDYWQQC-BFSPYNFASA-N	481.593	3.033	0	1	JGAF	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1ccc(OCC(=O)N2CCCCC2)c(OC)c1	103204295	LESSTUCQEYYOJG-XMMPIXPASA-N	486.565	3.057	0	1	JGAF	
O=C(Nc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1	113492242	VXOORXCYBKCEIX-BJKOFHAPSA-N	469.541	3.113	0	1	JGAF	
Cn1cnc2cc(-c3ccc(C4CCNCC4)cc3)nc(NCCCOC(=O)C(F)(F)F)c2c1=O	115626698	UUGBBCSZAJLPHI-UHFFFAOYSA-N	489.498	3.370	0	1	JGAF	
Cc1cc(COC(=O)N2CCC(NC(=O)CCCc3cn[nH]n3)CC2)cc(C(F)(F)F)c1	217384466	RPFXFFIDVOEXCD-UHFFFAOYSA-N	453.465	3.372	0	1	JGAF	
COc1cc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc(N)c4C#N)CC3)n2)ccc1F	218693141	HJFIIHVQWRUIBJ-UHFFFAOYSA-N	476.560	3.031	0	1	JGAF	
C/C=C(/C)C(=O)O[C@H]1CC[C@@H]2[C@H](OC(=O)C=C(C)C)[C@]3(OC)OC(=O)C(C)=C3[C@H](O)[C@]2(C)[C@H]1C	238753510	PRVPRVWGQQSUNW-WIERWUJKSA-N	476.566	3.385	0	1	JGAF	
CCc1cc2c(cc1OS(N)(=O)=O)CCN(Cc1cc(Br)c(OC)c(OC)c1)C2	473136026	MYFQWYLNDKTKQI-UHFFFAOYSA-N	485.400	3.169	0	1	JGAF	
Cc1cc(F)c2[nH]c([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2c1	586939139	ZNIPIASZGNJHNE-HNNXBMFYSA-N	459.952	3.118	0	1	JGAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(F)c(-c4noc(CN5CCOCC5)n4)c1)[C@@H](C2)C3=O	587424588	PMTAZDBDZMHJKO-SBUREZEXSA-N	451.454	3.205	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@H](c1cnc3c(c1)c(C)nn3[C@H]1CCS(=O)(=O)C1)CC2=O	587491555	LGMFYHUUGDJWOU-BTYIYWSLSA-N	455.536	3.464	0	1	JGAF	
C[C@]1(c2ccc(S(=O)(=O)CC(=O)O)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587571110	ZGGYDWBNCRXUFD-NFBKMPQASA-N	472.446	3.267	0	1	JGAF	
COc1cc([C@]2(C(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OC)c1OC	587591734	HLZOKUGCBSDVMD-DVECYGJZSA-N	452.415	3.360	0	1	JGAF	
CN1C(=O)[C@H]([C@@]2(C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)C(=O)c2ccccc21	963155855	ZEVTXEJGPBQGSI-PXAQALGRSA-N	471.535	3.080	0	1	JGAF	
CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(C)c(C)c4)CC3)cc21	9503193	DILISQQMFFFDKR-UHFFFAOYSA-N	471.579	3.088	0	3	JGAF	
CC(C)(C)c1ccc(Cn2[nH]nc3c(=O)nc([C@@H]4CCCN(C(=O)c5ccco5)C4)nc2-3)cc1	104179484	VNMBTYTZMXJRMI-QGZVFWFLSA-N	460.538	3.425	0	3	JGAF	
COc1ccc(CN[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1	776663	DTFIJIUKXBRGHY-FCHUYYIVSA-N	451.567	3.486	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCO)c(=O)cc1[C@H](NC(C)=O)CC2	2136826	OHLSNMOIBNOXKK-HXUWFJFHSA-N	470.566	3.438	0	1	JGAF	biogenic
C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1	4382097	DYTVYVQUWZZJCP-APTRMMRNSA-N	475.545	3.171	0	1	JGAF	
CC(C)(C)OC(=O)[C@H]1C(=O)NC(=O)C[C@H]1[C@@H](COCc1ccccc1)OCc1ccccc1	5539239	HAOIFJCZNKBZFR-QZNHQXDQSA-N	453.535	3.409	0	1	JGAF	
COCCNC(=O)[C@H](C)/C=C/[C@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)OC)cc1	8020589	GNNBEJHIFWEHNA-NDANAKJWSA-N	454.523	3.396	0	1	JGAF	
COc1ccccc1N1C(=O)[C@H]2[C@H](c3ccccc3F)N[C@@](Cc3ccccc3)(C(=O)O)[C@@H]2C1=O	9598148	WYSPSHKHCYXRLP-GRSOWLQASA-N	474.488	3.351	0	1	JGAF	
COc1ccc([C@@H]2N[C@@](CC(C)C)(C(=O)O)[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]23)cc1OC	9598241	CZJVYHPOKUZTGA-OYSWMMLKSA-N	482.533	3.032	0	1	JGAF	
O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2c(c1)CCC2	13436093	DLQBQFSQHGOQNE-RDPSFJRHSA-N	490.604	3.042	0	1	JGAF	
CN1CCN(c2nc(NCCCc3ccccc3)nc(N[C@@H]3CCc4cc(O)ccc4C3)n2)CC1	13492553	KBOJOJGGAJJXER-HSZRJFAPSA-N	473.625	3.343	0	1	JGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=S)NC(C)(C)C	13863373	ILZHUXOVLLTBFC-REWPJTCUSA-N	468.667	3.095	0	1	JGAF	
COc1ccc(O)c(C(=O)c2ccc(NC[C@@H]3CCCNC[C@@H]3NC(=O)c3ccncc3)cc2)c1F	28770906	MLTZJOCZZUFEDH-FPOVZHCZSA-N	492.551	3.376	0	1	JGAF	
CN(C)Cc1cn([C@@H]2CO[C@@H]3[C@@H](OC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@@H]32)nn1	36364386	OZBFDRDWAKJXGM-KAOXLYBCSA-N	465.510	3.088	0	1	JGAF	biogenic
C[C@@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2cccc(COc3ccccc3C(N)=O)c2)CC1	38217785	GFQYMQNKGPTUFC-HXUWFJFHSA-N	487.556	3.116	0	1	JGAF	
CCC[C@@](C)(O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@H]1Oc4c(OC(C)=O)ccc5c4[C@@]12CCN(C)[C@@H]3C5	40017480	LFYBMMHFJIAKFE-JMGHNZMWSA-N	453.579	3.383	0	1	JGAF	in-man
O=C(NC[C@@H](O)c1ccccc1)c1ccc(N2CCC3(CCc4ccccc4C3=O)CC2)nn1	45392681	FQIFULLUVUVEGR-HSZRJFAPSA-N	456.546	3.356	0	1	JGAF	
CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1)CC3	82200920	ADDRDAWAJZOHPO-QGZVFWFLSA-N	487.560	3.345	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)/C=C/c2ccccc2OCC)C1	82207472	LKOUGOAGYVWZAA-XPOQBUIJSA-N	458.599	3.304	0	1	JGAF	
COc1ccc(-c2ccc(Nc3cccc(S(=O)(=O)CCNC[C@@H]4CCCO4)c3)nc2)cn1	84741797	WRJZJBVYZOUXIE-NRFANRHFSA-N	468.579	3.438	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95679670	JFPPLBDEZKVONP-DGGJZMOXSA-N	459.587	3.168	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95687694	AKGRYRXGPVSFRJ-NXMSCROESA-N	467.566	3.291	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)NC1CCCC1	95701059	FLFOCUKVXIAPIR-IUKKYPGJSA-N	470.614	3.453	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cccnc2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O	95725999	LYKFDIUJRNHLAT-YDIMBITNSA-N	499.633	3.190	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21	95889289	WOGVLEJWNOONIW-HEFCMCLBSA-N	460.433	3.072	0	1	JGAF	
O=C(c1ccc2c(c1)OCO2)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccc2c(c1)OCO2	95893400	JHPPSNYEAFBGES-SWYRRKHMSA-N	472.497	3.133	0	1	JGAF	
CN(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1	149060005	PXEPXKWZNDKVPN-QGZVFWFLSA-N	467.530	3.008	0	1	JGAF	
COc1cc(C(=O)N2CC[C@H]2c2noc(-c3cccc(F)c3OC)n2)c(-n2nccn2)cc1C	218059547	ZLLNKWYYCZAOMM-KRWDZBQOSA-N	464.457	3.369	0	1	JGAF	
COc1cc2c3c(c1)O[C@H](c1ccc(N(CCOC(C)=O)CCOC(C)=O)cc1)[C@@H](C2)C3=O	587426824	BHXNJIRQUONTCU-SQJMNOBHSA-N	453.491	3.117	0	1	JGAF	
COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC(=O)N1CCOCC1	587594081	KTOIAJRICUQQTG-SHQCIBLASA-N	491.496	3.341	0	1	JGAF	
COC(=O)C1=NN(c2ccc(OC)cc2)C(=O)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587768626	LIEYKQKEXDRVFC-IPQOISQHSA-N	490.329	3.292	0	1	JGAF	
CCOC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@@]12NCCc1cc3cccc(OC)c3nc12	963061451	CCSCEFCDQICCFX-SANMLTNESA-N	458.518	3.249	0	1	JGAF	
CN1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)CC1	1772605950	CNTAQWMENZCDOK-UHFFFAOYSA-N	458.444	3.441	0	1	JGAF	
Cc1c(C(=O)N2[C@H]3CC[C@H]2CN(c2ccc(C(F)(F)F)cc2)C3)cnn1-c1nc(=O)c2cccn2[nH]1	1857579535	CNFVDZPOTJXDJY-ROUUACIJSA-N	497.481	3.029	0	1	JGAF	
O=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2)CC1)Nc1cccc(F)c1	2356309505	MHVRDDWJTJHHSK-CZSZKKDXSA-N	451.590	3.480	0	1	JGAF	
C=CC(C)=CC[C@H]1[C@@](O)([C@H](O)SC[C@H](NC(C)=O)C(=O)O)[C@@H](O)C[C@H]2C(C)(C)CCC[C@]21C	2356796040	MTFOIHQNFFXXRF-FNOYXNJJSA-N	483.671	3.094	0	1	JGAF	
COC(=O)[C@]1(c2ccc(OC)cc2)N[C@H](c2ccccc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21	17188483	YPDMOUDXMDKCDH-GOIZPCHYSA-N	486.524	3.222	0	1	JGAF	
COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(Cl)s4)CC3)nc(N)c2cc1OC	27330817	UGECLNZLLCHEJW-GQCTYLIASA-N	459.959	3.306	0	1	JGAF	
CCN(CC)C(=O)c1c(NCC(C)C)c2cccnc2n2c(CC(=O)Nc3nccs3)nnc12	40954951	NBTHEXOZDWLPJU-UHFFFAOYSA-N	480.598	3.465	0	1	JGAF	
CCOc1ccc(Cc2cc3c(cc2Cl)OCCCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1	72112986	NQGNBJDJBBGLPP-RXFVIIJJSA-N	478.969	3.041	0	1	JGAF	
O=C(N[C@H](CSCc1ccccc1)C(=O)N1CCNCC1)c1csc(-c2ccccc2)n1	82071506	CSBXQPIQPMEHFA-OAQYLSRUSA-N	466.632	3.274	0	1	JGAF	
CCNc1nc(N2CCN(CCNC(=O)c3cc(F)ccc3C)CC2)nc2cc(OC)c(OC)cc12	82118981	ZATULWDZPIEFAA-UHFFFAOYSA-N	496.587	3.078	0	1	JGAF	
COc1ccccc1CNCc1ccc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1	82149295	NYWJZLOBZHVZMI-JOCHJYFZSA-N	479.602	3.459	0	1	JGAF	
CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2C[C@@H](F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	95594342	HWIDFORZTMWODR-YYKYCBRRSA-N	485.522	3.276	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccn1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95680976	RMPASBUWKQQWMR-YDIMBITNSA-N	468.598	3.436	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)c2cccnc2)C[C@H]1C	95693917	DILHJWACXDWAEF-NXMSCROESA-N	494.592	3.077	0	1	JGAF	
COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]2N1CC1CCCCC1	95797941	NWEUAJFTHGXSRQ-MHOPESGUSA-N	466.578	3.241	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccs4)cc3C(=O)N2C)O1	95892542	AADYUHWQMPUAHI-XKGZKEIXSA-N	471.579	3.297	0	1	JGAF	
Cc1c(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H](C5)[C@@H]4C3=O)cc2)c(=O)n(-c2ccccc2)n1C	101996891	NVCFGCADPLEBQX-UBBRYJJRSA-N	468.513	3.048	0	1	JGAF	
OC[C@@H]1CN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CCN1	117686917	RFAWPWYZMATDPU-HNNXBMFYSA-N	462.533	3.143	0	1	JGAF	
CC(=O)O[C@@]12C=C(C)[C@@H]([C@@H](C)C1)[C@@H]1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12	169370888	RAMUXFACRQWRIT-QJNJXPMXSA-N	479.621	3.108	0	1	JGAF	
C[C@H](NC(=O)c1cnn(C)c1N)c1ccc(O[C@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1	169709621	NDEPBAXZJNYZRR-KXBFYZLASA-N	486.523	3.190	0	1	JGAF	
CC(C)n1ncnc1-c1cn2c(n1)-c1cc(C(=O)N3CCN(C(C)(C)C)CC3)ccc1OCC2	203779829	ORAFSXNAIORUHG-UHFFFAOYSA-N	463.586	3.338	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1C[C@@H](N)[C@H](F)CCO1	221373230	HSTABKBTSDIQRU-IUPBHXKESA-N	466.489	3.173	0	1	JGAF	
O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@H]1CCS(=O)(=O)C1	261146247	NXQJYLDOIPIWNN-JBACZVJFSA-N	476.639	3.095	0	1	JGAF	
N=C(N)c1ccc(Oc2cc(C(=O)N[C@H]3CC[C@H](N)CC3)cc(Oc3ccc(C(=N)N)cc3)n2)cc1	261146783	OAZHYXQXEBQDCU-WGSAOQKQSA-N	487.564	3.234	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OC	299874481	BLRJUQZWGSYZHP-CPPMQADQSA-N	496.648	3.380	0	1	JGAF	
CC(C)C[C@@H]1C(=O)N([C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)C(=O)[C@@H]1c1ccc(O)cc1	473198594	QVECQGYCNHIOSP-NEWJYFPISA-N	492.572	3.194	0	1	JGAF	
CC1CCC(NS(=O)(=O)Cc2nc3c(I)cnc(Cl)c3[nH]2)CC1	586952830	MJSSGDLQHAPPLW-UHFFFAOYSA-N	468.748	3.214	0	1	JGAF	
CN1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(S(C)(=O)=O)c2)CC1	587605231	BNKMIBYVFDDGQF-JYFHCDHNSA-N	494.569	3.250	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CN4CCC[C@@H]4CO3)c(=O)c3ccccc23)c(O)c1	587666406	AVNCLPLXPDGOOP-JPYJTQIMSA-N	462.550	3.119	0	1	JGAF	
C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc([C@H]3C[C@@H](N4CCOCC4)C3)n2)C1	653755716	ZOHMJPPPZIDZSZ-UIMAMFOWSA-N	478.519	3.239	0	1	JGAF	
COc1cc2c(c3oc(=O)c4c(c13)CC[C@]41NCCc3c1sc(C)c3C)[C@]1(O)C=CO[C@@H]1O2	963006666	FQGAERCPUSKBMO-DSNGMDLFSA-N	465.527	3.265	0	1	JGAF	
COC(=O)[C@@]1(c2c[nH]c3ncccc23)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21	963176428	ICRYUYORVRPSCD-DJJJIMSYSA-N	453.804	3.251	0	1	JGAF	
O=C(NCc1ccccc1N1CCOCC1)c1csc(CCNCc2nc3ccccc3[nH]2)n1	1857540507	HXQDRYQWCQHXRN-UHFFFAOYSA-N	476.606	3.118	0	1	JGAF	
Cc1cc(-c2cc(S(=O)(=O)N(C)C)cnc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12	1857606919	AMUSRMDMTFQPQM-UHFFFAOYSA-N	460.462	3.319	0	1	JGAF	
CCCCCC=CCC=CC=CC=C[C@H](SC[C@@H](N)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O	2356497055	YEESKJGWJFYOOK-VSKRKVRLSA-N	496.670	3.427	0	1	JGAF	
C[C@@H](CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)C(=O)O	2356520214	FBWIHYMJXKTMIF-SYUWQTBUSA-N	466.659	3.446	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2C[C@@H]3[C@H](CC[C@]4(C)[C@H](c5ccoc5)OC(=O)C[C@@]34O)[C@@]1(C)C2=O	2356603253	DHOGMVZKDSCUKA-KLNLUODOSA-N	486.561	3.415	0	1	JGAF	
CCN(CC)C(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)[C@H](CC(=O)NCc2ccco2)C1	61923559	DHRJDODCFYETNW-FQEVSTJZSA-N	467.566	3.486	0	3	JGAF	
O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2nc3ccccc3o2)cc1	13797848	CLKXWRSURRSEKP-HXUWFJFHSA-N	462.483	3.264	0	1	JGAF	
N=C(N)c1ccc2[nH]c(-c3cc([C@H](CC(=O)O)C(=O)O)cc(-c4ccc(O)cc4)c3O)nc2c1	14957071	VWHRLIBRGCHQPR-INIZCTEOSA-N	460.446	3.235	0	1	JGAF	
Cc1onc(-c2ccccc2)c1CN1CC[C@@]2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12	14976813	LRFQUBGMBUXPCJ-XMMPIXPASA-N	465.893	3.405	0	1	JGAF	
CCNC(=O)N1C[C@@H]2C(=NO[C@H]2CN2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21	22933241	SPMYVDNOOYXROZ-BSNUYDGMSA-N	459.594	3.286	0	1	JGAF	
Cn1nnnc1SC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@H]2S1	26376283	QNZANLPEPJBYTR-MRXNPFEDSA-N	451.533	3.109	0	1	JGAF	
CCc1nc(N)nc(N2CCOCC2)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1	28572378	NBVDDNWUTHICGY-UHFFFAOYSA-N	467.595	3.140	0	1	JGAF	
CCc1ccc(S(=O)(=O)N[C@@H]2c3cccc(NC(=O)c4cccc(OC)c4)c3C[C@H]2O)cc1	28891377	PVZDMSZSFJGCBQ-DNQXCXABSA-N	466.559	3.447	0	1	JGAF	
CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(C)c(C)cc1c2C[n+]1ccccc1	29131540	SNJXHVLPVRGHSC-GDLZYMKVSA-N	482.560	3.422	0	1	JGAF	
Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)c1C	35489073	BEEPBTLTWKWOOS-GODCRWGESA-N	452.617	3.071	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)OCN(Cc1ccccc1)C4	40845194	NRQUWMVDIHCJSD-LJAQVGFWSA-N	495.535	3.432	0	1	JGAF	
COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4[C@H](O)[C@@H](CO)[C@]23O)c(C)c1Cl	71330071	CDZOUKIQVOWDFN-DRCOUIQZSA-N	468.974	3.065	0	1	JGAF	
CC(=O)N1CCC2(CC1)C[C@@H](NCCc1ccccc1F)c1cc(C(=O)N3CCOCC3)ccc1O2	82189780	VPEHOHDMWOJBQQ-RUZDIDTESA-N	495.595	3.335	0	1	JGAF	
O=C(c1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1)N1CCOCC1	84618302	RVAHSMOQAWFFLV-PDGQHHTCSA-N	473.279	3.151	0	1	JGAF	
COc1cc([C@H]2Oc3ccc(/C=C/C(=O)NCCc4ccc(O)cc4)cc3O[C@@H]2CO)ccc1O	95592303	SUSRJKSSWXDFKP-WSHYROQVSA-N	477.513	3.352	0	1	JGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CC1CC1)O2	95713887	XCZLIFOMEKVHBR-QZTZHPFYSA-N	481.593	3.236	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)CC1CCOCC1	95730780	WLSSZJWPMNLWIC-RLSLOFABSA-N	492.682	3.381	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)C(=O)Nc1ccccc1	95834499	ATUAACJGBWHBDE-PMAPCBKXSA-N	494.592	3.419	0	1	JGAF	
CO[C@@H](CN(C)C(=O)C1CC1)[C@@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CO	95898913	GUZASBNVYSIPQO-DOXZYTNZSA-N	459.509	3.440	0	1	JGAF	
Cc1c2c(nn1CC(=O)Nc1cccc(Br)c1)-c1ccccc1S(=O)(=O)N2C	103196600	SDCLBCDCBJWTEG-UHFFFAOYSA-N	461.341	3.398	0	1	JGAF	
O=C(O)CSCc1nc2c(c(=O)[nH]1)[C@H]1[C@@H](N3CCCC3)CCCCN1C(=O)N2c1ccccc1	103201389	LVVVUDPVAZWPCX-LAUBAEHRSA-N	483.594	3.351	0	1	JGAF	
O=c1c(NC[C@H](O)CO)nc2ccccc2n1[C@@H]1C[C@@H]2CC[C@H](C1)N2C1CCCCCCC1	114765007	BKBGBNKHUNQUQH-CBPXPLCBSA-N	454.615	3.442	0	1	JGAF	
O=C1Cc2ccc(-c3[nH]ncc3CN3CCCN(c4ccc(C(F)(F)F)cn4)CC3)cc2CN1	144016326	SZSUJSIOUUCNGH-UHFFFAOYSA-N	470.499	3.375	0	1	JGAF	
COCCn1cc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(C)c4)nc2)CC3)cn1	205268470	HFMMOXFTBXCGCO-UHFFFAOYSA-N	482.552	3.025	0	1	JGAF	
Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)N3Cc4cnn(C)c4C3)[nH]c12	205652619	OTVHHJBKQLUGAW-UHFFFAOYSA-N	453.510	3.300	0	1	JGAF	
NC(=O)C1(c2ccccc2CCc2nc(Nc3cnn(C4CCNCC4)c3)ncc2Cl)CC1	211091588	GVZZEKBXTZEWOA-UHFFFAOYSA-N	465.989	3.297	0	1	JGAF	
Nc1ncc(-c2cc(C3CCN(C4COC4)CC3)cc(N3CC(F)C3)n2)cc1C(F)(F)F	221282424	RHUTZUGSRQHNCU-UHFFFAOYSA-N	451.468	3.481	0	1	JGAF	
O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(CCC(F)F)CC1	224373552	XPTCNJNOUXLGII-UHFFFAOYSA-N	490.532	3.443	0	1	JGAF	
CN(C)C(=O)c1ccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1	587170900	USHLRGOTIHFUGO-NRFANRHFSA-N	452.511	3.472	0	1	JGAF	
Cc1cc2c(cc1F)[C@H](c1ccc3c(c1)OCCOCCOCCOCCOCCO3)NCC2	962089808	HWJMANHFCKMUQB-SANMLTNESA-N	475.557	3.207	0	1	JGAF	
CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@](C)(CS(=O)(=O)CC)N2C(=O)OC(C)(C)C	962701181	BUUABPROPOQQMI-FGZHOGPDSA-N	455.548	3.127	0	1	JGAF	
CCOc1cc(C(=O)N(C)C)ccc1N=c1nc(O[C@H]2CC[C@@](C)(O)CC2)c2cc[nH]c2[nH]1	1857548316	UAOOTSWHWCQUJL-ONEIWYMKSA-N	453.543	3.296	0	1	JGAF	
CN1CC2(C1)C(=O)N(Cc1nc3cc(Br)ccc3n1CCCCO)c1ccccc12	1857748945	RSWRYMDGEHEAEG-UHFFFAOYSA-N	469.383	3.301	0	1	JGAF	
COC[C@@H]1OC[C@]2(C)[C@H](CC[C@]3(C)[C@H](CC(=O)NCc4ccc5c(c4)OCO5)[C@H](O)CC[C@H]32)O1	2356315402	WLXVDCQGINSGTE-GKRQTJLMSA-N	475.582	3.003	0	1	JGAF	
CC(C)[C@H](O)[C@H](O)C[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356431740	CMQFLGLLNCCPHC-RVKSYQMQSA-N	452.676	3.352	0	1	JGAF	
C=C1C=C(C(=O)OCC)Oc2cc3c(c(OCCN4C=CC5=NC=C[C@@H]54)c21)C[C@H](C(C)(C)O)O3	2356872272	YQWWMSPXBDVKGB-PGRDOPGGSA-N	464.518	3.159	0	1	JGAF	
Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCN(C)C1CCCCC1	6577424	REWVVUNLKDBCCG-UHFFFAOYSA-N	451.564	3.085	0	3	JGAF	
COc1ccc(-n2nnnc2[C@@H](CCSC)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1	72137531	HWQLEUMOFDDTBW-JOCHJYFZSA-N	479.610	3.445	0	3	JGAF	
COc1cc([C@H]2[C@@H](C(=O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN(C)C)ccc1O	1895611	TYGIQOSQHHWZBJ-ZEQRLZLVSA-N	482.577	3.257	0	1	JGAF	
COc1cc2ncnc(N3CCN(C(=S)NCc4cccc(Cl)c4)CC3)c2cc1OC	13491511	SWBJOEDJKOOLRI-UHFFFAOYSA-N	457.987	3.497	0	1	JGAF	
O=C(O)C[C@H](NC(=O)[C@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2ccsc2)c1	13803143	RIURMXCCOAPSBY-CVDCTZTESA-N	498.649	3.461	0	1	JGAF	
COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)c4cccnc4)C[C@H]2C(=O)N3)c(OC)c1	25193084	QGSYCRLBVYTJBU-JPYJTQIMSA-N	486.528	3.121	0	1	JGAF	biogenic
Cc1ccc(S(=O)(=O)N[C@@H]2CCN(CCNC(=O)Nc3cc(C)nc4ccccc34)C2)cc1	34377195	IESIXTCSBQUUSJ-LJQANCHMSA-N	467.595	3.026	0	1	JGAF	
CC(=O)N1CCC(CCN2C[C@H]3CN(C(=O)c4c(C)ncnc4C)C[C@H]3C2)(c2cccc(F)c2)CC1	45391586	YDODCUXZBLTKOR-ZRZAMGCNSA-N	493.627	3.207	0	1	JGAF	
CCCOc1ccccc1N1CCN(C[C@H](O)CCNC(=O)c2cc3ccccc3[nH]2)CC1	66127475	GLWWYTMRHNLGIT-OAQYLSRUSA-N	450.583	3.260	0	1	JGAF	
COc1cc2nc(NCCCNC(=O)c3nccc4ccccc34)nc(NC[C@@H](C)O)c2cc1OC	82118687	FOPJMKQKKDZDSF-MRXNPFEDSA-N	490.564	3.220	0	1	JGAF	
O=C(NCCc1ccc(F)cc1)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	82197902	RAXWJZYZSWSACT-ILBGXUMGSA-N	476.552	3.207	0	1	JGAF	
CSCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccnc1SC	82218404	FENKIUCBLMZFNG-UYAOXDASSA-N	459.637	3.473	0	1	JGAF	
CN1CCN(CC(=O)N[C@]2(c3ccc(Cl)c(Cl)c3)C(=O)Nc3cc(Cl)ccc32)CC1	95552402	GYCGPXMDDMVYNV-NRFANRHFSA-N	467.784	3.206	0	1	JGAF	
CCN1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1Cc2ccccc2C1	95666774	BMDYACUAAJXQRK-ALLMYJPZSA-N	473.617	3.073	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCC(F)(F)F)C[C@H](C)[C@@H](OC)CN(C)C2=O	95691438	KMNKNOWYKUKVAH-FTRWYGJKSA-N	489.535	3.030	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)CC1CCOCC1	95730616	WLSSZJWPMNLWIC-ZYLNGJIFSA-N	492.682	3.381	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccnc1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95868311	BQGUFPTYIISMOH-JXQFQVJHSA-N	468.598	3.436	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccccc4Cl)cc3C(=O)N2C)O1	95889467	OHGZFJGEKQRUJI-AQKFKSFVSA-N	485.968	3.499	0	1	JGAF	
O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO	95906478	KGEILZHIFGEFND-QRVBRYPASA-N	497.518	3.179	0	1	JGAF	
O=C(NC[C@H]1CN(c2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)O1)c1ccc(Cl)s1	96271579	NTHTVBYMCWQXSW-INIZCTEOSA-N	463.943	3.458	0	1	JGAF	
CC(C)(Oc1ccccc1OC(F)(F)F)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(S(N)(=O)=O)(C3)C2	101102599	KBPAWKAPWANKIO-DJPYIJFQSA-N	476.517	3.095	0	1	JGAF	
CC1CN([C@H]2Cc3cc(F)c(OCCNS(=O)(=O)c4cn(C)cn4)cc3[C@@H]2Cc2ccccc2)C1	114202817	GGOFPOBAPMHJSK-UPVQGACJSA-N	498.624	3.119	0	1	JGAF	
Cc1nc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@H](N)CC3)cn1C	142068663	QYHUYRMUHOEFMM-XZOQPEGZSA-N	489.041	3.339	0	1	JGAF	
O=C(C[C@H]1CCOC1)N1CCC[C@@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1	166856353	WCRWZAGXGQAXKF-WZONZLPQSA-N	450.539	3.426	0	1	JGAF	
CCC[C@]1(C(=O)OC)N[C@@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	169313564	PVKNRVDUDLZVDG-LAWREARLSA-N	494.544	3.068	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)C[C@@](C)(F)C1	169699321	RJKKAGLRNOTBNA-WSVYEEACSA-N	479.532	3.312	0	1	JGAF	
O=C(O)CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@@H]1CCC[C@H]2N1CCCC1	204659128	WLCDOJIUGVEMGH-SELNLUPBSA-N	482.408	3.067	0	1	JGAF	
Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)NCc5nccn5C)cc4c3)n2)c1	222323553	NTTPWAJPDHXONP-UHFFFAOYSA-N	461.917	3.419	0	1	JGAF	
CC1(C)[C@@H]2O[C@@H]2C(=O)[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321	299873027	BGMZEOAHMJFCCM-MUHAFGRHSA-N	454.519	3.409	0	1	JGAF	
CC1(C)OC(=O)C[C@H]1c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	586906919	GCPPFKGRNDQWNT-AWEZNQCLSA-N	472.484	3.295	0	1	JGAF	
O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(Cl)ncc(Br)c3[nH]2)cc1	586946572	MDLQAHWXWBLPJW-NSHDSACASA-N	471.764	3.498	0	1	JGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C[S@](=O)CC3CC3)nc1-2	586960681	XMDNWWQYEHZSHB-UUWRZZSWSA-N	476.541	3.145	0	1	JGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5csc(O)n5)[nH]c4c3)cc2)CC1	587019017	STUKGWIGKWYVGF-UHFFFAOYSA-N	462.579	3.434	0	1	JGAF	
COc1cc2c3c(c1)O[C@@](CN1CCN(C)CC1)(c1ccc(Br)cc1)[C@@H](C2)C3=O	587416589	DGWKQBZNEZMMHZ-CVDCTZTESA-N	457.368	3.348	0	1	JGAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(S(=O)(=O)N2CCOCC2)cc1	587607264	LUAAQZWVUYURIR-URXFXBBRSA-N	467.499	3.116	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1	587869409	HZFOPNWMJDAXIS-UHFFFAOYSA-N	469.464	3.165	0	1	JGAF	
CCN(CCCNC(=O)CC[C@@H]1NC(=O)[C@H]2[C@@H]3CCCCC[C@@H]3S[C@H]2N1)c1ccccc1	618016386	UGWOHKNNTWVKFP-FIXGDMNTSA-N	458.672	3.483	0	1	JGAF	
CC(C)(C)OC(=O)CCOCCOCCOCCOC[C@@H]1NCCc2cccc(Cl)c21	963391506	VNHJWNYPXHXNHK-FQEVSTJZSA-N	457.995	3.325	0	1	JGAF	
CCOC(=O)c1n[nH]cc1[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1	963447599	LENYRNLZZWYEKR-UGKGYDQZSA-N	458.474	3.309	0	1	JGAF	
C[C@H](C(=O)NCc1ccccc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@H](C)[C@H]2[C@H]1O	2356309227	NLOZPNUTMXGEQO-ZCGPBWILSA-N	464.610	3.351	0	1	JGAF	
CC(C)=CCc1cccc2c(C[C@@H]3NC(=O)[C@]4(C)C[C@]5(O)c6ccccc6N[C@H]5N4C3=O)c[nH]c12	2356327961	MAWXLVYQWGQMKX-DVHLBBAASA-N	470.573	3.348	0	1	JGAF	
COC(=O)C[C@H]1C(C)(C)[C@@]2(O)O[C@@]34C[C@@H]2C(=O)[C@@]1(C)[C@H]3CC[C@@]1(C)C4=CC(=O)O[C@@H]1c1ccoc1	2356758948	URGZBBCARSDFSL-IZBWFSLMSA-N	484.545	3.492	0	1	JGAF	
CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NCc2cccs2)C(=O)N1Cc1ccc(F)cc1	61921725	WRBGSYBFOKMWAS-IBGZPJMESA-N	485.581	3.075	0	3	JGAF	
O=C(c1cccs1)N1CCC[C@H](c2nc3n(Cc4cccc(Cl)c4)[nH]nc-3c(=O)n2)C1	104179583	QSFPTBUHRYOEFL-AWEZNQCLSA-N	454.943	3.249	0	3	JGAF	
CN1C(=O)[C@@H](NC(=O)CCc2ccc(Cl)cc2)N=C(c2ccc(C(N)=O)cc2)c2ccccc21	3973238	YRFUXKDRHRWYCT-VWLOTQADSA-N	474.948	3.328	0	1	JGAF	
O=C(O)Cn1c(=O)c2cc(Br)ccc2n(Cc2ccc(Cl)c(Cl)c2)c1=O	13649882	USJQVSIQZVJROB-UHFFFAOYSA-N	458.095	3.365	0	1	JGAF	
O=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21	13676462	KYJSQQPQAAKFQY-IBGZPJMESA-N	492.553	3.354	0	1	JGAF	
COc1ccc(CCNC(=O)[C@@H]2CCCN(C(=O)c3cc4sccc4n3C)C2)cc1OC	20382796	OXZMQLBNWYYEBH-QGZVFWFLSA-N	455.580	3.468	0	1	JGAF	
CCO/C(O)=C1\C(COCCN(C)C(=O)NC)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	27646967	IAAHPFSLOCGVKW-ABDBUPHLSA-N	479.961	3.419	0	1	JGAF	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)cc2)C1	36093628	NHXXEOOQKFCLIE-IRFCIJBXSA-N	469.607	3.340	0	1	JGAF	
COc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Nc2ccccc2C)CC1	40938047	FCIWTDAAPAOJQO-OAQYLSRUSA-N	475.593	3.055	0	1	JGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)C[C@H](O)[C@]43O)C2)O[C@H](C)[C@H]1N	42852254	SFUVPIJMDPWZBZ-CIOVMACQSA-N	491.669	3.103	0	1	JGAF	biogenic,in-vitro
CC(C)c1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O	45285577	XFTDBTAJAARKRC-UHFFFAOYSA-N	462.472	3.259	0	1	JGAF	
CCCOc1ccccc1N1CCN(C[C@@H](O)CCNC(=O)c2cc3ccccc3[nH]2)CC1	66127476	GLWWYTMRHNLGIT-NRFANRHFSA-N	450.583	3.260	0	1	JGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1[C@@H](C)CC	82166157	VFQYVXVHICTCHI-ZTCOLXNVSA-N	486.657	3.201	0	1	JGAF	
C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2	82181198	DKEWEHNZAMUTQM-NZQKXSOJSA-N	470.658	3.495	0	1	JGAF	
Cc1ncsc1CCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	82204924	BQRQJIVFFHFGIH-FQEVSTJZSA-N	489.601	3.372	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CCc1ccccc1)[C@@H](C)CO2	95691469	YLSSHOUFIJNTGO-SWYRRKHMSA-N	497.636	3.320	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)Cc1cccc(F)c1	95726950	XMAWOHHJTAGIBK-AUSJPIAWSA-N	480.378	3.335	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@H]1CN(C)C(=O)C1CC1	95730674	SBQRHQGOZJVRTE-MFEFFIJZSA-N	490.597	3.130	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)NC1CCCC1	95867156	FLFOCUKVXIAPIR-YZZKKUAISA-N	470.614	3.453	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1F	95899759	FVSXWSDVGHMFPH-FBNDAJROSA-N	491.519	3.174	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)Nc3ccc(Cl)cc3)O[C@@H]2CO)cc1	95906137	GMTJVRYCDPGUFT-SESVDKBCSA-N	482.002	3.047	0	1	JGAF	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)nn1	96271194	REQFSDHIYQCSGL-UHFFFAOYSA-N	457.556	3.376	0	1	JGAF	
Cc1cccc(-c2sc(C)nc2C(=O)N2CC[C@H]2CNC(=O)c2c(N)nc3sccn23)c1	96282662	UZUQXKOMVONDDL-HNNXBMFYSA-N	466.592	3.363	0	1	JGAF	
O=C(C[C@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)NCCO	169298694	IGHLVEHMNFDNAF-KNUWPJNTSA-N	496.579	3.240	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(Cl)c(Cl)c4)C[C@H]3N2C1=O	169307816	FAPNSKGNSXRVLR-CBJPPDNLSA-N	481.468	3.104	0	1	JGAF	
CC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(S(C)(=O)=O)c3)c2)c2cncnc21	169707755	YWGINUWLDZLKBU-UHFFFAOYSA-N	491.573	3.397	0	1	JGAF	
CC(C)N1CNc2c(NCc3ccc(-c4cccc(S)c4)cc3)nc(N(CCO)CCO)nc21	169721801	KABPQIIDKSOCFP-UHFFFAOYSA-N	480.638	3.433	0	1	JGAF	
Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)cc12	587037476	JETQBOKLXZOZSO-LBPRGKRZSA-N	462.539	3.370	0	1	JGAF	
Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2c(F)cnc(Br)c2[nH]1	587121180	WHCMDHKYVYHFKH-UHFFFAOYSA-N	459.201	3.283	0	1	JGAF	
COC(=O)[C@]1(CC[C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CN(C(=O)OC(C)(C)C)CCC1=O	587434952	COZANSKROREHRT-OJTSAMLISA-N	487.549	3.351	0	1	JGAF	
CCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587438962	SDVWGLZHTGMWNZ-MPCDZSKCSA-N	451.475	3.013	0	1	JGAF	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587842112	DCNOQLPKXCWEOC-PJZBOPKMSA-N	456.381	3.385	0	1	JGAF	
C[C@H](NS(=O)(=O)c1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1)C(=O)O	587842272	TXPHBZXEWVVZAY-XAAFQQQXSA-N	485.375	3.137	0	1	JGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(c1ccccc1)C1CC1	961949177	IOCKBEOEYJOSED-FEVNIDIWSA-N	497.595	3.032	0	1	JGAF	
COc1cc2c(cc1OC)[C@@]1(C(=O)N(C)c3ccc(F)cc31)N(C(=O)c1ccccc1N)CC2	963157493	RIAYJFNDCMKARY-AREMUKBSSA-N	461.493	3.344	0	1	JGAF	
O=C(NC[C@H](c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1c(Cl)ccc2[nH]ccc12	1857576876	KIMWAYXJZAYMIJ-MRXNPFEDSA-N	453.852	3.433	0	1	JGAF	
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(c3)COB4O)ncc2C(F)(F)F)c1	1911577088	ARVBMYGOYNXUOJ-UHFFFAOYSA-N	456.189	3.374	0	1	JGAF	
CCCCC[C@@H](C)C[C@@H](C)CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356524217	VFLYULAVOFVIAM-ZTJMWUDPSA-N	454.604	3.049	0	1	JGAF	
C[C@@H]1CCCC[C@H]1NC(=O)CN1C(=O)CSc2cc(S(=O)(=O)N3CCCCCC3)ccc21	8680514	XXZHHMOYJMVPKW-IEBWSBKVSA-N	479.668	3.385	0	3	JGAF	
COc1ccc(C(=O)NCC[C@H]2CN(S(=O)(=O)C(F)(F)F)c3ccccc32)c(OC)c1	1859782	FWQACGVVRLAQJZ-ZDUSSCGKSA-N	458.458	3.277	0	1	JGAF	
C[C@H]1CCCN(C(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)C1	8661642	NJCMXCYVKKIFPQ-AWEZNQCLSA-N	483.428	3.171	0	1	JGAF	
O=S(=O)(c1ccc(-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)cc1)N1CCNCC1	13588904	SGLSPDMWKHUQNK-UHFFFAOYSA-N	463.485	3.500	0	1	JGAF	
CC(C)c1ccc(N2C(=O)[C@H]3C[C@H](NS(=O)(=O)c4ccc(F)cc4F)CCN3C2=O)cc1	25179617	YIZGAEFXEQEYRK-VQIMIIECSA-N	463.506	3.366	0	1	JGAF	biogenic
CC(=O)S[C@@H](C(=O)NC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC(C)C)CCCC1)C(C)C	26850583	XQKYHOBJXJLRJA-LEWJYISDSA-N	492.638	3.104	0	1	JGAF	
CCOC(=O)[C@H]1[C@@H](C(=O)OCc2ccccc2)N1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	27645183	CZNHEIPEUGDAGN-DBJIZHOSSA-N	496.560	3.008	0	1	JGAF	
CC(=O)O[C@]12C=C(C)[C@H]([C@@H](C)C1)[C@@H]1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12	59052479	RAMUXFACRQWRIT-BQSPHIJPSA-N	479.621	3.108	0	1	JGAF	
Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)Oc2c(O)cc(C)c(C(=O)O)c2O)c(O)c1	85995789	KAFPHZZQRJCPMP-UHFFFAOYSA-N	484.413	3.276	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CCN(CC2CCCC2)CC1	95666383	MRKDDVBEGDYHGA-JOCHJYFZSA-N	475.655	3.019	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(OC)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95716128	SCWUVFNDIDQAIG-IEGUWTFLSA-N	484.597	3.029	0	1	JGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(cccc3N(C)C)C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95856138	VOLWMNYWHGFNTD-STSQHVNTSA-N	484.597	3.145	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(C)=O)CC31CCN(C(=O)c2ccccc2)CC1	95865807	PZXDKZUKAOXLQE-HSZRJFAPSA-N	461.562	3.256	0	1	JGAF	
O=S(=O)(c1cccs1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@H]2C1	95875096	XJRDQLOSBDHHNP-LMMKCTJWSA-N	471.442	3.124	0	1	JGAF	
CCC(CC)(CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1	96172662	GHDRMNAESMEYEL-UHFFFAOYSA-N	496.601	3.002	0	1	JGAF	
COc1cccc(S(=O)(=O)N2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(-c3ccccc3OC)cc2)c1	100106904	DZQKONOGFIXGLI-FVRPBGSPSA-N	450.560	3.499	0	1	JGAF	
CC(C)OC(=O)[C@H]1[C@@H](OC(=O)c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2C	100805851	JATPTUHWDHERKN-LUKYLMHMSA-N	457.308	3.251	0	1	JGAF	
CC(=O)N1CCN(CC2CCC(NC(=O)c3cc4c(C)nn(C5CCOCC5)c4s3)CC2)CC1	114711610	STBGSMKSTHGKRX-UHFFFAOYSA-N	487.670	3.210	0	1	JGAF	
O=C([C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCC[C@@H]1CO	225147247	OLAUPKOZJOADTR-GXTWGEPZSA-N	481.603	3.426	0	1	JGAF	
O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F	299882356	PNSMHVNOVZGEBW-NLWGTHIKSA-N	474.330	3.465	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)[C@@H](C)O)cc1	586935092	JNLZKUIPAFTCMO-IVZQSRNASA-N	465.531	3.203	0	1	JGAF	
O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3ccc(-n4cnnn4)cc3[nH]2)CC1	586954800	PGXUZAZVXLUDIJ-UHFFFAOYSA-N	459.535	3.260	0	1	JGAF	
COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc4c(c3)OCO4)nc12	1772608887	POGTYRIDSVLCSP-UHFFFAOYSA-N	472.523	3.061	0	1	JGAF	
CN(C)CCCCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1	1772617866	OLPOPQIZXKMBIW-UHFFFAOYSA-N	460.582	3.182	0	1	JGAF	
C[C@H]1Cc2c(sc(NC(=O)CCN[C@H]3C[C@@H]4CNC[C@@H]4C3)c2-c2nc3cnccc3s2)CN1	1857584856	MUWNXIWQFQYJBC-CAOSSQGBSA-N	482.679	3.370	0	1	JGAF	
CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc([C@@H](C)CC)cc1	1857649722	GGCWVKNRVMEGET-INIZCTEOSA-N	455.559	3.155	0	1	JGAF	
OC[C@H]1[C@H](Cc2ccnc(-c3cccnc3)n2)[C@H](NCc2ccc(C(F)(F)F)cc2)C[C@H]1O	2356289363	USWHGQUOEUFKSK-FNAHDJPLSA-N	458.484	3.248	0	1	JGAF	
COc1ccccc1N1CCN(c2ncnc3sc(C(=O)NC[C@H]4CCCO4)c(C)c23)CC1	9504873	QKAGLYVJQCFNPY-QGZVFWFLSA-N	467.595	3.244	0	3	JGAF	
O=C1[C@H]2[C@@H](C(=O)N1Cc1ccccc1)[C@@H](c1ccccc1)N[C@]21CCCN(Cc2ccco2)C1=O	61921251	XJXOUWDIWTTXSK-CBUXHAPBSA-N	469.541	3.287	0	3	JGAF	
Cc1c(C(=O)N[C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cnn1-c1ccc(Cl)cc1	841010	MFZNDCNWIAAQHI-IQMFZBJNSA-N	486.910	3.410	0	1	JGAF	
CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1SC	4381794	PANASJAAKCKNPC-BZNRXQDOSA-N	471.623	3.127	0	1	JGAF	
CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N(C)Cc4ccccc4)cc3)cc21	13678896	ADWOSTXXECVYGD-UHFFFAOYSA-N	460.534	3.143	0	1	JGAF	
COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)[C@]1(OC(C)=O)C(=O)C(C)(C)O[C@@H]1CO2	14721492	WIYBTPVLDULURO-CLOONOSVSA-N	450.443	3.366	0	1	JGAF	biogenic
COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCn4ccnc4)CC(=O)N23)c1OC	15953569	GYGFEEPVXOTXAG-GJZUVCINSA-N	499.571	3.157	0	1	JGAF	biogenic
O=C(O)c1cccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3cccs3)c2=O)c1	25217908	WLWZZDKNLCOGKH-PBHICJAKSA-N	463.515	3.120	0	1	JGAF	biogenic
COc1ccccc1N1CCN(Cc2c(Br)c(=O)n(-c3ccccc3)n2C)CC1	71329371	FBUUFCWVFPNPNR-UHFFFAOYSA-N	457.372	3.269	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2OC)N(C(=O)Cc2ccccc2OC)C1	82198169	VVOGBRBGJDQFQE-FCHUYYIVSA-N	454.567	3.349	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1	82211926	WBKNURLJFLUDJJ-IGABQKFOSA-N	488.625	3.304	0	1	JGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O	82237178	IELMOINBXVNVGJ-FNZWTVRRSA-N	494.636	3.268	0	1	JGAF	
CC(C)NC(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)O[C@@H]1CO	95675510	MGIGDAYWWJNGIV-YTFSRNRJSA-N	455.555	3.101	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(CC2CCOCC2)C[C@@H]1C	95679518	RHYACTBOEFTNMY-CEYNDMKZSA-N	487.641	3.268	0	1	JGAF	
COc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN[C@@H](C)CO3)c1	95688084	BCQFWAVPJHOPPW-HKARXFIJSA-N	470.570	3.433	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H](C)N(C)C[C@H]1C	95688415	NQRVDZOPZOORAV-IECBHUPTSA-N	453.583	3.304	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C	95688514	VGIZUFWCBMAECV-NPPFBWRTSA-N	491.633	3.141	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@H]1CN(C)Cc1ccccc1	95701596	MJPBHSNFDSRAID-RLSLOFABSA-N	460.578	3.496	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3F)O[C@H]1CO2	95892030	SRWGLQOEGQWKII-AAIMPIBUSA-N	498.555	3.054	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H]4CN(S(=O)(=O)c5ccc(F)cc5)C[C@@H]3N4)cc2)c1	100106480	ADOZOISKMXZHCH-QEIWAGNOSA-N	479.577	3.323	0	1	JGAF	
CCCCc1ccc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(C)c3)no2)s1	103257930	JQGGVDHMJPUDGR-KRWDZBQOSA-N	459.568	3.273	0	1	JGAF	
CC1CCN(C(=O)[C@H](CCn2cccc2C#N)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1	115087384	ZYSPBBJRIQHKDF-IBGZPJMESA-N	498.436	3.244	0	1	JGAF	
Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccnc4-c4ccnn4[C@@H]4CCCCO4)C[C@@H]3C2)n1	116821632	AOPDBYZFZMOINE-VIZSFHNOSA-N	473.581	3.259	0	1	JGAF	
O=C(c1cc(F)ccc1-c1ncccn1)N1C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2C1	116824036	SGEWRYASUNHRFF-ZIAGYGMSSA-N	458.419	3.300	0	1	JGAF	
CCNc1cc(O)c2c(c1)/C=C/C[C@H](OC(=O)C(F)(F)F)[C@@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O	201700871	GEUVTDRGXZZVBE-LRDINNLXSA-N	485.455	3.383	0	1	JGAF	
Nc1nc(O)c2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c2n1	586965381	KAXAOBZDTRLGTI-UHFFFAOYSA-N	454.903	3.486	0	1	JGAF	
N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2c(S)nc(S)nc2[nH]1	586978527	WAZQUGMYSSHCHV-ZETCQYMHSA-N	477.207	3.403	0	1	JGAF	
N=c1[nH]cc2nc([C@@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc-2[nH]1	587011027	QBBYSKSHDFZDJT-HREOTJLNSA-N	477.950	3.347	0	1	JGAF	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1	587230072	HGBZRBLQJXZHNM-PMACEKPBSA-N	486.594	3.409	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(O)nc(=O)n(CCc3ccccc3)c2N)N1	587762357	XXQPUURBZFSWLX-BUXKBTBVSA-N	473.346	3.299	0	1	JGAF	
COc1ccc2c(c1)OC(C)(C)c1cnn(CNC(=O)CN3CCN(c4ccccc4OC)CC3)c1-2	653739781	RSHFORFJBYLIHA-UHFFFAOYSA-N	491.592	3.091	0	1	JGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12CC[C@@H](CC(C)C)C2	961784611	LAICWVINPUVIHA-HRYCJUHNSA-N	491.632	3.420	0	1	JGAF	
O=C([C@@H]1Cc2ccccc2[C@]2(N1)C(C(O)(O)C(F)(F)F)=COc1ccccc12)C(F)(F)F	962728133	CKDJLOAQNNLTFD-KBXCAEBGSA-N	459.342	3.095	0	1	JGAF	
Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NCc1cccnc1[C@@H](O)[C@@H](C)O	1772623918	FWRIBOULXFTNMW-CMJOXMDJSA-N	482.487	3.239	0	1	JGAF	
C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)NCCN(C)C)cc2ncc(N3CCOCC3)nc12	1857631878	FVGWYTCJVNLXLY-MRXNPFEDSA-N	484.551	3.209	0	1	JGAF	
CC1=C[C@@H]2[C@H](CC[C@@](C)(O)[C@H](O)[C@H]3[C@@H](OC(=O)c4ccccc4)[C@@H](C)C[C@]3(O)[C@H]1O)C2(C)C	1857743324	ADFCGMNUUNFWQE-WIGLXJSFSA-N	458.595	3.084	0	1	JGAF	
C/C(=C\C[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)Cn1cc(C)c(O)nc1=O	1857751323	XBRXOORBVVANKD-YDAWMOBWSA-N	463.471	3.405	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)NCc2ccccc2N)c1	788887	IWLCQQWAVJIIRF-WIOPSUGQSA-N	489.572	3.402	0	1	JGAF	
Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1	3994556	BWUJEEUVCAHHTL-MRXNPFEDSA-N	454.880	3.062	0	1	JGAF	
CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(Cl)cc2F)C1	4045476	AUEOUFMTBHSBBJ-HYVJGQCMSA-N	472.948	3.374	0	1	JGAF	
O=C(CCc1nc2ncccc2c(=O)n1Cc1ccccc1)N1CCN(c2ccccc2F)CC1	9407569	WXQNKNGLRWALFC-UHFFFAOYSA-N	471.536	3.260	0	1	JGAF	
CCCCC[C@H](O)/C=C/[C@H]1[C@H](SC[C@@H](O)CO)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC	28010628	PXXHBWUNVIBLKR-UURDRGIFSA-N	456.645	3.434	0	1	JGAF	
CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3cccnc3)cc2)cc1	28571986	LDMGQTMXBXGVDJ-UHFFFAOYSA-N	490.589	3.435	0	1	JGAF	
N=C(N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H]1CCc2cc(O)ccc21	29392429	RBPMEBGHTHSYIG-RPBOFIJWSA-N	499.615	3.076	0	1	JGAF	
CO[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(Oc4nccs4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	45253970	ALSQUTLPOIELFL-MJCUULBUSA-N	463.939	3.306	0	1	JGAF	
CNC(=O)c1cnc(N2CCN([C@@H]3CCN(Cc4ccc(Cl)cc4)C(=O)C3)[C@@H](C)C2)c(Cl)c1	66066089	ASJOUHJGEOKEFO-OXJNMPFZSA-N	490.435	3.450	0	1	JGAF	
N=C(N)c1ccc(Oc2cc(C(=O)NC3CCC(N)CC3)cc(Oc3ccc(C(=N)N)cc3)n2)cc1	68248000	OAZHYXQXEBQDCU-UHFFFAOYSA-N	487.564	3.234	0	1	JGAF	in-vitro
COc1ccccc1CCNc1nc(NCCCN2CCOCC2)c2cc(OC)c(OC)cc2n1	82124945	YVQBULXHVRBOFM-UHFFFAOYSA-N	481.597	3.444	0	1	JGAF	
COc1ccc(CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)sc34)c2)cc1	82149329	BSOHYTBASIBPHA-QHCPKHFHSA-N	479.602	3.459	0	1	JGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@@H](C)CC	82236731	DKEWCFUNFQHJQT-RBDMOPTHSA-N	493.048	3.156	0	1	JGAF	
CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H]1CCN(Cc2nc3ccccc3s2)C[C@@H]1F	84634302	OWIXGPSLIFEOOY-AZUAARDMSA-N	475.611	3.313	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1ccncc1)[C@@H](C)CO2	95691629	PWNDPCFAFIGLCA-IMWIBFENSA-N	496.608	3.467	0	1	JGAF	
Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1cncnc1)O2	95731555	XPLVEXAVWRQRFN-RNHFSVANSA-N	475.593	3.199	0	1	JGAF	
C[C@@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)c1ccccc1	95885641	ZKOFYXRBCVEMOR-MWFZDGHISA-N	467.566	3.095	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccn1	95899720	JBEOXSBPJWFIDP-IFPZXYOKSA-N	488.544	3.427	0	1	JGAF	
O=C(COC(=O)CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)NC(=O)NCc1ccco1	101633950	HEPUMPQVNLNTNM-NILVNCKXSA-N	453.333	3.273	0	1	JGAF	
Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(N)=O)CC2)c2ccc(Cl)cc21	103263812	HQRMLYBYQCBWRT-ZCYQVOJMSA-N	478.984	3.016	0	1	JGAF	
COC(=O)c1sc(N2C(=O)C(=O)[C@@H](C(=O)c3ccc(C)o3)[C@H]2c2ccc(F)cc2)nc1C	110751968	PSACMYWCRNRLDJ-HZPDHXFCSA-N	456.451	3.435	0	1	JGAF	
CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)n2c1COCC2)c1ncccn1	146123028	WMOWXUZSPFIQOB-DNVCBOLYSA-N	451.502	3.320	0	1	JGAF	
CC(C)[C@@H](NC(=O)N[C@H]1CC[C@@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1	200475942	OHILZTIHDULTLZ-SMOZNVCYSA-N	466.022	3.023	0	1	JGAF	
CN1C(N)=N[C@](C)(c2sc(-c3cccc(-c4noc(C5CC5)n4)c3)cc2F)CS1(=O)=O	219700314	JWDKUOVVZFZGNU-FQEVSTJZSA-N	461.544	3.287	0	1	JGAF	
Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)N(C)Cc3ccn(C)n3)[nH]c12	222325831	QKJJNTNEVMOKRP-UHFFFAOYSA-N	455.526	3.416	0	1	JGAF	
CCN1CC(C)(C)Oc2nc(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)OC)cc3)c2C1=O	225313928	WERAFZLPVBNSQA-HDICACEKSA-N	481.553	3.323	0	1	JGAF	
COc1cc(CC[C@@]2(OC(C)=O)c3cc(OC(C)=O)c(OC)cc3CCN2C)ccc1OC(C)=O	238769803	JTQULSCQIYHWNI-AREMUKBSSA-N	485.533	3.391	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N(C)C[C@H]4CCCO4)c3F)C2)cc1	261174341	UMIDFVPVPAQCNA-ZLGUVYLKSA-N	457.550	3.086	0	1	JGAF	
COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NC[C@H](C)O)cc1OC	299873965	AQESADXKHBFEER-VPWXQRGCSA-N	483.005	3.034	0	1	JGAF	
COc1cc(OC)c2[nH]c(-c3ccccc3C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)nc2c1	586933878	YKFSUHJTFZOQNP-UHFFFAOYSA-N	494.529	3.324	0	1	JGAF	
O=S(=O)(c1ccc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c2c1)N1CCOCC1	586999270	XLDJJKIJEMSAKS-RJRFIUFISA-N	492.351	3.245	0	1	JGAF	
CC(=O)c1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1	587138979	BRFUILKFKONHPN-UHFFFAOYSA-N	482.331	3.355	0	1	JGAF	
COC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@]12CC(=O)c1cc(C)cc(N)c1O2	587382039	MUKWWYJLDMUSQF-OAQYLSRUSA-N	461.396	3.266	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CNC(=O)CCC(=O)O)(c2ccccc2F)N1	587727262	NDKKIMMRMHETGN-QKVFXAPYSA-N	467.310	3.486	0	1	JGAF	
COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OCC(N)=O	587746854	IKRLLRBBSBXKLT-GIGQVBGESA-N	453.308	3.093	0	1	JGAF	
COC(=O)c1c(C)[nH]c(C(=O)C[C@@]2(C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587790054	GIWBJNPBVKJXGW-ZQJOYCHOSA-N	495.345	3.495	0	1	JGAF	
C[C@H](/C=C/C=C/C=C/[C@H](O)CC(=O)O)[C@@H](O)[C@H](C)C[C@@H](C)[C@H](O)CC(=O)c1ccc(N)cc1	653854379	BZNPBFDQMIZFAM-JOCHRXQZSA-N	459.583	3.366	0	1	JGAF	
CN(c1nc(O)c(-c2nc3ccccc3s2)c(N[C@@H]2CCCNC2)n1)[C@H]1CC[C@H](O)CC1	1772612382	QAGLOBFJNPGRSS-BZUAXINKSA-N	454.600	3.363	0	1	JGAF	
Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(=NCc3ccccc3)[nH]1)COCC2	1857561234	DOPQVYNFNYFQBW-UHFFFAOYSA-N	463.563	3.207	0	1	JGAF	
O=C(c1nnc(-c2ccc(C(F)F)cc2)o1)N1CC(Oc2ccc(CN3CC4(COC4)C3)cc2)C1	1857586712	NJBVRORRTZZRGC-UHFFFAOYSA-N	482.487	3.410	0	1	JGAF	
O=C1CC[C@@H](N2Cc3c(SCc4ccc(C(=O)N5CCCCC5)cc4)cccc3C2=O)C(=O)N1	1857604979	YREZRIBYHQVZCY-OAQYLSRUSA-N	477.586	3.366	0	1	JGAF	
C[C@@H]1O[C@H](OCCCCCCC[C@H](O)CC(=O)O)[C@@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12	2356345007	IHRBCDQOWOHXDO-BTEFMGPWSA-N	477.554	3.382	0	1	JGAF	
C[C@@H]1CC2=C3C1=C[C@]1(C)C[C@H](O)[C@](C)(C[C@H](O)[C@H](O)[C@](C)(O)CO)[C@H]1[C@H]3CCC2=CBr	2356430685	YYAQDQSNICELJC-ZBCHZGHXSA-N	497.470	3.200	0	1	JGAF	
CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl	95599181	DLGLYNFXMPAUDA-VXKWHMMOSA-N	455.986	3.444	0	3	JGAF	
C[C@H]1CNC(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C5=N[C@H](C)CN5)cc4)cc3N)cc2)=N1	1694048	VEWNADUEXBCCOQ-SJORKVTESA-N	495.587	3.250	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1	4077258	BRGGMZKQGQFAKM-SJBKTWHCSA-N	472.948	3.422	0	1	JGAF	
C[C@@H]1CC(=O)N2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]12C(=O)N4C	14637271	SQFAENHNCOYHRZ-QILBRCSFSA-N	491.588	3.208	0	1	JGAF	biogenic
Cc1c(C(=O)O[C@H](C)C(C)(C)C)cn2c1C(=O)N(CCCN(C)C(=O)c1ccncc1)CC2	28571076	CMGKKBLOFXHBLI-GOSISDBHSA-N	454.571	3.401	0	1	JGAF	
CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)O[C@@H](COc1ccc(C(=N)N)cc1)CO2	49525687	DYUYSOFSDYVVJJ-QFIPXVFZSA-N	489.528	3.286	0	1	JGAF	
COc1cc2nc(N3CCC[C@@H]3C(=O)OC(C)(C)C)nc(NCCCN3CCCC3=O)c2cc1OC	82131192	BLKQTMVJEQDASO-LJQANCHMSA-N	499.612	3.382	0	1	JGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CC(C)C	82165786	FAXRFEOKTFVWIZ-DNQXCXABSA-N	486.657	3.201	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	82198606	PTIOBAOKFLNSLA-QKLQHJQFSA-N	485.021	3.280	0	1	JGAF	
CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@@]2(CO)[C@@H](O)CC[C@@](C)(C3CCCCC3)[C@H]12	85542346	WDCIDBGEIFXLRL-YNWWOUNYSA-N	478.626	3.289	0	1	JGAF	biogenic,in-vitro
CCCOc1c2c(cc3c1/C(=C/C[n+]1cc[nH]c1)C=C(C(=O)OCC)O3)O[C@H](C(C)(C)O)C2	85595028	MBMAGWHZWCQLMV-GSWGVQEBSA-O	455.531	3.088	0	1	JGAF	biogenic,in-vitro
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccn1	95700530	BTBMSUPGGQQWRJ-QZTZHPFYSA-N	492.551	3.275	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)c1cccnc1	95729685	YLSYGUYZVMKXCN-IECBHUPTSA-N	478.593	3.426	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccncc1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95796666	YWXSVTHBRJTWKV-JXQFQVJHSA-N	496.608	3.467	0	1	JGAF	
CCCN1[C@H](C(=O)NC2Cc3ccccc3C2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]21	95879170	YLDOSWSDIIGDTA-ATJLQDCWSA-N	473.617	3.073	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3CCCC3)N(CC3CCCCC3)[C@@H]21	95879775	JQYNYHHKIZOXOM-JAJUBALQSA-N	453.627	3.484	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1	95888363	PIZROLGKRQBPIO-WPYKKVEZSA-N	465.550	3.236	0	1	JGAF	
CC(C)N(C(=O)CN1C(=O)[C@H](NC(N)=O)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1	101328365	BLHYDKBCMQXPMH-DEOSSOPVSA-N	485.544	3.176	0	1	JGAF	
O=C([C@H]1CCCO1)N1CCN([C@H](CN2CCC(N3CCCCC3)CC2)c2ccccc2)CC1	198333618	XKNLTAOPAMOFSE-CLJLJLNGSA-N	454.659	3.001	0	1	JGAF	
Cc1cc(C(=O)N2CCOC[C@H]2Cc2cc(-c3ncon3)ccc2F)c(-n2nccn2)cc1C	222108384	PUBPGWFEGLTPSV-LJQANCHMSA-N	462.485	3.157	0	1	JGAF	
Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)C3CCCC3)CC2)c1F	299836030	XYFBZUYLBDVJFL-UHFFFAOYSA-N	478.546	3.075	0	1	JGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1	299875042	CJURHMGVIFFTOO-BUUDZMLXSA-N	498.668	3.201	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cccc(Cl)c4[nH]3)cccc12	586937805	UJKVSEIWGOCQTI-KRWDZBQOSA-N	471.970	3.331	0	1	JGAF	
COc1cc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2cc1OC	586951482	OYVUZVSMXYWFTQ-UHFFFAOYSA-N	452.330	3.450	0	1	JGAF	
COc1cc2c3c(c1)O[C@H](c1c(Cl)[nH]c4ccc(S(=O)(=O)N5CCOCC5)cc14)[C@@H](C2)C3=O	587450331	TXCGFXPYEWUSLF-AOMKIAJQSA-N	488.949	3.340	0	1	JGAF	
COc1cc2c3c(c1)O[C@]1(C(=O)c4c(O)cc(O)cc4O[C@H]1c1ccc(O)c(OC)c1)[C@@H](C2)C3=O	587455247	KWMHTQKTMQAGCF-BXUPLMHSSA-N	476.437	3.323	0	1	JGAF	
COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CN1C(=O)c1ccccc1	587517945	XROMOTFRBQUFQV-RZIGYZOXSA-N	491.540	3.146	0	1	JGAF	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587611189	FSKHCTMLELZLSV-ZFUCPZCZSA-N	454.504	3.268	0	1	JGAF	
C[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](O)CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1=O	653716316	DGWDNZHZPVHEAC-JPYJTQIMSA-N	495.382	3.083	0	1	JGAF	
Cn1c(SCCCN2C[C@@H]3CCN(c4c(F)cccc4F)[C@@H]3C2)nnc1-c1cnccn1	653740494	XDPJGUWWXSDVTP-HNAYVOBHSA-N	457.554	3.243	0	1	JGAF	
CCOC(=O)[C@]1(c2cccc(OC(C)=O)c2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12	962673576	UXYJHAXGFGFSSI-UIOOFZCWSA-N	462.502	3.065	0	1	JGAF	
CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@](CCC(=O)O)(c1cnn(C)c1)N2C(=O)OC(C)(C)C	962704086	CTVUWXULRAYDGM-RPBOFIJWSA-N	487.528	3.319	0	1	JGAF	
CS(=O)(=O)[C@H](c1nc2ccccc2[nH]1)[C@@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962923579	FNLFERAZDNSOOW-ZRBLBEILSA-N	493.541	3.487	0	1	JGAF	
COC(=O)N1CCC[C@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)C1	1772573111	SCSMELBGNCRFLF-PGRDOPGGSA-N	493.539	3.274	0	1	JGAF	
CCNS(=O)(=O)c1ccc(Nc2nc3[nH]ccc3c(=Nc3ccccc3P(C)(C)=O)[nH]2)cc1	1857574292	AFAMZLQOFLGRBD-UHFFFAOYSA-N	484.522	3.413	0	1	JGAF	
COc1cc2c(cc1OC[C@H](O)CN1CCN(c3ccccc3Cl)CC1)CO[C@H](C)C2=O	1857599909	CXKXHWDCFFYPQE-SJLPKXTDSA-N	460.958	3.012	0	1	JGAF	
COc1ccc(C[C@@H](O)/C=C/C=C/C(=O)NCc2cc(OC)c(OC)c(OC)c2)cc1OC	1857635351	VGRJPFKYSHDJAB-AVPPXQPOSA-N	457.523	3.062	0	1	JGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C(=O)[C@@H]3O[C@H](C)[C@@H]5CC[C@@]4(O)[C@]35C)C2)O[C@H](C)[C@@H]1O	1857755595	IZHIEFVOCXVSAQ-VDFCFSDISA-N	490.637	3.153	0	1	JGAF	
C[C@H](CCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@@H]1O	2356345149	KNTSMTUFIKIJQO-XOFQGMKMSA-N	477.554	3.380	0	1	JGAF	
COC[C@@H]1[C@@H]2Oc3c(c(OC)c4ccc(=O)oc4c3OC)[C@@H]2[C@H]1c1cc2c(cc1OC)OCO2	2356443627	RLJAWBOFZBTOPL-KCLZUUBMSA-N	468.458	3.452	0	1	JGAF	
CC(=CC[C@@]1(c2ccccc2N(C)C)CCN(C)C1=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O	2356687665	XLHYVWRKSMQHFF-AMGIVPHBSA-N	463.578	3.001	0	1	JGAF	
O=C(c1ccccc1)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1	13528074	DOISEMCCXBZEJT-ZEQRLZLVSA-N	473.573	3.401	0	1	JGAF	
O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCC[C@@H](c2ccccc2)[C@@H]1CN1CCOCC1	29044482	GYNUNSOVAWLPHA-UNMCSNQZSA-N	469.969	3.355	0	1	JGAF	
COc1ccc(CCN2C(=O)N(NS(=O)(=O)Cc3cccnc3)C[C@@H]2c2ccc(OC)cc2)cc1	43178312	YPEOXOKWIWMQAT-XMMPIXPASA-N	496.589	3.155	0	1	JGAF	
C#CCN(C)C(=O)C[C@@H]1c2nc(Nc3cccnc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43553707	VMWQSJGUPMXHSL-WDOULJOOSA-N	468.623	3.179	0	1	JGAF	biogenic
C=CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccccc3OC)[C@H](O)CC[C@H]2[C@]1(C)CO	44681469	FOIHLUZVMNDNTP-JFCLNMTESA-N	488.625	3.168	0	1	JGAF	biogenic
C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(C5CCOCC5)cn4CCN4CCCC4)CC3)c21	68267281	UFJUPXKMZSBZPZ-LJQANCHMSA-N	493.656	3.493	0	1	JGAF	
COc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1S(=O)(=O)N1CCCC1	71928021	BSPRPNCNRNROJO-UHFFFAOYSA-N	467.547	3.333	0	1	JGAF	
CCCCOCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)c1cc(OC)ccc1OC	82198759	OXUJZYCMUQWVFW-IFMALSPDSA-N	464.603	3.427	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccncc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95687172	YWXSVTHBRJTWKV-IECBHUPTSA-N	496.608	3.467	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CCc1ccccc1)[C@H](C)CO2	95691598	YLSSHOUFIJNTGO-UZINWLIJSA-N	497.636	3.320	0	1	JGAF	
Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1ccncc1)O2	95708950	ITUSFDYBSKXPKS-DFIYOIEZSA-N	488.588	3.444	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95711627	ZSALIRKJXPROPQ-ICVBJYIRSA-N	459.612	3.015	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)CC1CC1	95857558	OSDYIDHMEFCWIS-IZVMNLJQSA-N	493.648	3.359	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NCC(F)(F)F	95899699	QOSCRPKJVNJJMK-WELBPKCISA-N	479.455	3.394	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@@H]1O2)c1ccc2c(c1)OCO2	95899768	MXUISHYECRQNCZ-DJKZJWHWSA-N	494.544	3.065	0	1	JGAF	
CCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@H]2[C@@H](CO)O1	95899843	HBXIWMAFECUACR-YCYVKTGYSA-N	469.538	3.250	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2)c1cccnc1	95901545	AAXDVORIQTTZBB-AJWNWGNMSA-N	499.567	3.303	0	1	JGAF	
COCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1	150146223	LTPHLHYPANVLHW-AHRSYUTCSA-N	457.537	3.465	0	1	JGAF	
CC[C@H](CN1CC[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@H](CCN)C1=O)C(C)C	206893697	SSKMMZGAMAHEJL-WRWLIDTKSA-N	457.446	3.313	0	1	JGAF	
C[C@@H]1CN(CC(=O)N2CC3(Cc4ccccc4C3)c3ccc(Cl)cc32)[C@@H](Cn2cccn2)CN1	219027903	FBGDHQDJRNFVPP-AUSIDOKSSA-N	476.024	3.282	0	1	JGAF	
CN1C(N)=N[C@](C)(c2sc3c(-c4ccc([C@H]5CC(=O)N5)cc4)cccc3c2F)CS1(=O)=O	219626336	XEVRRLFIUKBQIP-ZHRRBRCNSA-N	472.567	3.074	0	1	JGAF	
CC[C@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	299877995	IEVDZZURPQDIBJ-UQIDSAAFSA-N	477.901	3.244	0	1	JGAF	
NC(=O)c1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(NC(=O)c2ccc(NC=O)cc2)c1	473117284	YFXAIFXYAIRGDZ-UHFFFAOYSA-N	495.495	3.009	0	1	JGAF	
COc1cc2c3c(c1)O[C@@](c1cc(Cl)ccc1OC)([C@H]1CCCN(C=O)C1=O)[C@@H](C2)C3=O	587422391	YVKOCVQGDBOAEM-READRUSDSA-N	455.894	3.395	0	1	JGAF	
CC[C@@H]1C=C(C(=O)N[C@]2(C(=O)O)C[C@@H]2CC)[C@@H]2CC[C@]3(NCCc4ccc(C(=O)N(C)C)cc43)[C@@H]2C1	962927391	QREHRNLSYTUBKW-VACNPYCHSA-N	493.648	3.481	0	1	JGAF	
COc1ccc([C@@H]2CC(=O)C[C@]3(N[C@H](C)Cc4c(OC)ccc(OC)c43)[C@H]2n2cncn2)cc1	963604034	DMRZTEBKTHINEC-GNXRHVIQSA-N	462.550	3.421	0	1	JGAF	
CC[C@@H](c1nnnn1CCOC)N(Cc1cc2c(C)cc(C)cc2nc1O)C[C@@H]1CCCO1	8772965	ZXHQXEOCQHRWJK-UGKGYDQZSA-N	454.575	3.322	0	3	JGAF	
COCCN(Cc1ccco1)C(=O)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1	9211216	UIMYHCJXQJJNQZ-GOSISDBHSA-N	452.559	3.037	0	3	JGAF	
CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)COc2ccccc2)c2cc(C(N)=O)ccc2O1	758591	DIAIFQRFPOFVCO-QFIPXVFZSA-N	479.577	3.308	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)NCCN1CCOCC1	770385	URYXBSMGSUFCMX-ZCYQVOJMSA-N	467.566	3.024	0	1	JGAF	
CC(F)(F)C(=O)N[C@@H](Cc1ccc([C@@H]2CC(O)=NS2(=O)=O)cc1)c1nc2ccccc2[nH]1	14952881	NZWOFAGWSHSSRZ-IRXDYDNUSA-N	462.478	3.349	0	1	JGAF	
CC(C)(N)C(=O)N[C@H](CCC1CCCCC1)C(=O)N1CCC2(CC1)C[S@](=O)c1ccccc12	28254636	WYTAVJVHWGEFBI-GSTQUKTASA-N	473.683	3.251	0	1	JGAF	
CC(C)(CNC(=O)[C@@H]1CCCCO1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1	64559465	IWAGYADOEPALTO-FQEVSTJZSA-N	473.570	3.493	0	1	JGAF	
CSCCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1	82220390	WXARLXVBUUYVRF-PKTZIBPZSA-N	489.682	3.194	0	1	JGAF	
C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccnn3C)c(Cl)c2)n1	84668561	ONZOMVRABLUYHJ-UHFFFAOYSA-N	466.889	3.439	0	1	JGAF	
COC(=O)c1ccc(CN2CC(=O)N3[C@H](CO)[C@@H](c4ccc(-c5ccccc5)cc4)[C@H]3C2)cc1	95661550	XPHHFVOQQNOKTM-SLQPCKNISA-N	456.542	3.311	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2ccccn2)C[C@H]1C	95687105	HIQMJZCGNSVQHC-YTZAWJCFSA-N	454.571	3.046	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(C)=O)C[C@H](C)[C@@H](OC)CN(C)C3=O)cc1	95689295	WLFCSTFPAYFGAE-ATLLOTDBSA-N	497.592	3.300	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN[C@H](C)CO3)c1	95693460	OOHQDHOXZWVAAU-SEPYTNNBSA-N	455.555	3.041	0	1	JGAF	
COCC(=O)N1CCC2(CC1)CN(Cc1ccccc1F)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	95868736	NYPFRQZLAMMXQM-HSZRJFAPSA-N	481.568	3.371	0	1	JGAF	
COC(=O)C[C@@H](NC(=S)Nc1ccccc1)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1	98084072	DKQNCQVXINADCV-FXILAVBZSA-N	486.590	3.367	0	1	JGAF	
O=C1CCc2ccc(CC3[C@@H]4CC[C@@H]3CN(C[C@@H]3COc5c(ccc6c5CC(=O)N6)O3)C4)cc2N1	101341661	OTEFKTISRAMNKM-VAMGGRTRSA-N	473.573	3.406	0	1	JGAF	
CNC(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5CC[C@@H](CC4=O)N5C)cn3)nc2n1C1CCCC1	118583227	GVALVDSUZAFNAA-AZUAARDMSA-N	488.596	3.244	0	1	JGAF	
O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(OCc3ncc(-c4ccccc4)o3)ccc1-2	142889827	QWVGYCGJYBKYSC-NRFANRHFSA-N	487.512	3.495	0	1	JGAF	
O=C(NC[C@H]1CCC2(CCNCC2)O1)c1ccc(NC(=O)N2Cc3ccc(F)cc3C2)cc1	167232566	AYPDCSBARMMDAM-JOCHJYFZSA-N	452.530	3.404	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)[C@@H]4CCCOC4)ncc3F)C2)cc1	261156457	QCBGTXARXDXRMA-LDQXTDLNSA-N	457.550	3.086	0	1	JGAF	
COC(=O)c1cc(Cn2cc(C(=O)O)c(=O)c3cc(I)ccc32)ccc1OC	299836098	GGFURUZZKXOESK-UHFFFAOYSA-N	493.253	3.148	0	1	JGAF	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@H](C)O	299876960	GMQHALKWUAKZMI-IEXUWNMDSA-N	491.588	3.380	0	1	JGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(F)cc2Cl)C1	299877174	GUTKCQXXGXTNKF-ODOSVJCGSA-N	472.948	3.374	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(Br)c(C)c3[nH]2)[C@H](C)O)cc1	586939819	XIOZTRLYGAUTGA-GTNSWQLSSA-N	454.346	3.043	0	1	JGAF	
Cc1nc2cccc3c2c(c1CCCN1C(=O)[C@H]2[C@H](N=CN2C)N(C)C1=O)-c1ccccc1C3=O	587106916	OVTMMDMZJULFMC-ILBGXUMGSA-N	467.529	3.250	0	1	JGAF	
Cc1ccc2nc(N3CCOCC3)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1	587792020	NZFKOIFMWGSMFV-QKKBWIMNSA-N	487.373	3.365	0	1	JGAF	
O=C(O)Cn1nc(-c2ccccc2)cc(Cc2ccccc2S(=O)(=O)c2ccccc2)c1=O	653725059	XEZVFKDJGNYVMI-UHFFFAOYSA-N	460.511	3.419	0	1	JGAF	
Cc1c(CC(=O)NCCN(C)C)c2cc(NC(=O)C(C)C)ccc2n1S(=O)(=O)c1ccccc1	653784928	VYXJSTVWVGWPAQ-UHFFFAOYSA-N	484.622	3.002	0	1	JGAF	
CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3cccc(C(=O)O)c3s2)CC1	653807531	KGKGQYPWJOCGEA-KRWDZBQOSA-N	469.596	3.364	0	1	JGAF	
Cc1c(I)cnn1C[C@@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962693834	GRYSIAPUECTIIC-GOEBONIOSA-N	497.230	3.468	0	1	JGAF	
O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2ccccc2OCCN2CCOCC2)N1	962695989	FDJYFQPXFCDPSV-CTNGQTDRSA-N	468.447	3.244	0	1	JGAF	
Oc1nc(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc(-c2ccccc2F)cs1	1772593693	YPQAKHVACWTCOQ-CQSZACIVSA-N	456.547	3.112	0	1	JGAF	
C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1nccn1	1772621011	NKHWBBSTZGWYQK-GFCCVEGCSA-N	476.488	3.034	0	1	JGAF	
C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@]12Cc1c(O)cc(COS(=O)(=O)O)c(C=O)c1O2	2356350115	VFZPWGCJUCFEPY-MJWMCZCOSA-N	468.568	3.431	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccn1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95662826	HPGQIGUDQFUDBC-PNCHPQGNSA-N	482.581	3.077	0	3	JGAF	
CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)N[C@@H]4CCC[C@H](C)[C@@H]4C)C3)cc2C[C@@H]1C	245245725	MWPIJFMACZFPTL-FUYTYTCGSA-N	475.655	3.326	0	3	JGAF	
CN(C)CCc1c2n(c3ccccc13)[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)[C@@H]2c1ccc(O)cc1O	14887178	AGTMZGSAEVWERY-FKCDAAJZSA-N	476.529	3.369	0	1	JGAF	biogenic
CSCC[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1cccc(C)c1	16042687	WRHIPTMEZUIPTO-WSTZPKSXSA-N	454.596	3.046	0	1	JGAF	biogenic
O=C(N[C@@H]1CCN2C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@H]2C1)c1ccnc(Cl)c1	25205291	SATJHTYJJFQNRT-IUODEOHRSA-N	468.819	3.363	0	1	JGAF	biogenic
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CC(=O)c2ccc3nc(O)oc3c2)CC1	27987522	IGNXQNCCXOHTSP-UHFFFAOYSA-N	465.506	3.167	0	1	JGAF	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)OCCF)cc12)C(=O)O	40430776	YTIQSKPYJKROHS-SFHVURJKSA-N	452.460	3.492	0	1	JGAF	
CC(=O)N1CCCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1	45364273	DYJWTCOVYPYXKL-UHFFFAOYSA-N	479.339	3.359	0	1	JGAF	
COc1cc(-c2nc(NCCNC(C)=O)ncc2C(=O)NCC2CCCCC2)cc(OC)c1OC	82143588	DWLWGYRPMSSTGU-UHFFFAOYSA-N	485.585	3.028	0	1	JGAF	
O=C(NCCO)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1	82192366	YHODNIDKPJMXCK-CLJLJLNGSA-N	488.584	3.103	0	1	JGAF	
CCOC(=O)C1=C(NC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)Nc2ccccc2N=C1CC	84459831	MRLGOCZYOZBYIC-IYBDPMFKSA-N	466.538	3.051	0	1	JGAF	
O=C(NCCNC[C@@H](O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(F)cc1	95601486	PHEFVSXFFQPQDV-OAQYLSRUSA-N	475.561	3.315	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)Cc1cccnc1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95680676	UBVQFSNAGHQSRL-KHCICDEESA-N	496.608	3.005	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccn1)C[C@H](C)[C@H](OC)CN(C)C2=O	95680981	RMPASBUWKQQWMR-AXHZCLLHSA-N	468.598	3.436	0	1	JGAF	
Nc1ccc(-c2cccc(-c3cnc(N)c(C(=O)NC4[C@H]5CC6C[C@H]4CC(O)(C6)C5)n3)c2)cn1	101503469	BJLJIOLMRXSKSB-SIVNYISISA-N	456.550	3.039	0	1	JGAF	
Nc1ccc(-c2cccc(-c3cnc(N)c(C(=O)N[C@H]4[C@H]5CC6C[C@@H]4C[C@@](O)(C6)C5)n3)c2)cn1	101503472	BJLJIOLMRXSKSB-MKNFYZHLSA-N	456.550	3.039	0	1	JGAF	
O=C(c1nn(-c2cccc(-c3nccs3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1	112941570	GKTAEHAXFCKNFI-UHFFFAOYSA-N	492.582	3.423	0	1	JGAF	
NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(CN3CCNCC3)cc2)ncc1C(F)(F)F	147725182	JMPGEXWVQNGSIV-UHFFFAOYSA-N	498.553	3.457	0	1	JGAF	
CC[S@](=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@@H](COC)[C@H](C)O)n2)cc1	169684948	JWOJZWRKDLDOEO-WBSDQCFSSA-N	458.382	3.216	0	1	JGAF	
CN[C@@H]1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC(F)(F)C1	169699453	FBILCYLHVAXHSW-LLVKDONJSA-N	497.522	3.480	0	1	JGAF	
NC1CN(c2ccnc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)n2)C1	169704662	ZBTFSVXZFNIGFU-UHFFFAOYSA-N	482.470	3.289	0	1	JGAF	
CC(C)(C)CS(=O)(=O)c1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1	169707437	QORYTWCQOHUWGV-SFHVURJKSA-N	480.590	3.434	0	1	JGAF	
COC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@@H]1c1cccc(NC(=O)NCCCN2CCCCC2)c1	169717211	MAJXEQPTAVXRPC-GGAORHGYSA-N	484.597	3.478	0	1	JGAF	
CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2C(=O)CC(C)(C)Sc3ccccc32)CC1	253780468	MLXKOSFMKYSMMZ-IYARVYRRSA-N	481.684	3.297	0	1	JGAF	
Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	587076619	XWYTYWMICRMQKQ-UHFFFAOYSA-N	464.957	3.128	0	1	JGAF	
CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cccc(S(N)(=O)=O)c2[nH]1	587141897	YRIIYGNESZMRCG-OAHLLOKOSA-N	474.967	3.069	0	1	JGAF	
O=C(c1ccc(F)cc1)c1ccccc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	587163751	SJAIGQXMQGVUQH-UHFFFAOYSA-N	472.520	3.350	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C\C(=O)O)(c2ccc3c(c2)NC(=O)CO3)N1	587791129	FMNJMSXVAPCLRV-LZXYVQOHSA-N	461.287	3.338	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CN2C(=O)c3ccccc3S2(=O)=O)N1	587846097	TXXXGTFFMWKEFA-JEOXALJRSA-N	453.333	3.182	0	1	JGAF	
CCOC(=O)C1=C[C@H](COc2ccc(Cl)cc2[C@@H]2NCCc3c2c(C(C)C)nn3C)ON1	962915346	VJXHRRIIJKESTN-QRQCRPRQSA-N	460.962	3.161	0	1	JGAF	
COc1cc(Br)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3cccnn3)ccc21	1772648193	UTCSAWLDPXJCHU-UHFFFAOYSA-N	487.335	3.353	0	1	JGAF	
Cc1nnc2c(=O)n(C3CCCC3)c3nc(Nc4ccc(N5C[C@H](C)N[C@H](C)C5)cc4)ncc3n12	1857543105	HORXVQSVJNQPCR-IYBDPMFKSA-N	473.585	3.188	0	1	JGAF	
COc1ccc([C@]2(O)c3c(ccc(C=C[C@]4(C)CC[C@@H](C(C)(C)O)O4)c3O)NC(=O)[C@H]2OC)cc1	2356719319	UUEDXFOVEZEJLQ-CYDBCKOSSA-N	483.561	3.326	0	1	JGAF	
C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)NC3CC3)c3[nH]c(=Nc4ccccc4)sc3C[C@@H]12	2356765897	XKNUSJLNUJYBFC-WJJQBRBUSA-N	455.624	3.393	0	1	JGAF	
CC=C(C)C(=O)OC(C)(C)[C@]1(CC2=CN[C@@H](N)C=C2)Cc2cc3cc(CCCO)c(=O)oc3cc2O1	2356822081	FSCOSKIGGFTQKO-YWEHKCAJSA-N	494.588	3.398	0	1	JGAF	
CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)NCCN3CCCC[C@H]3CC)cc21	61944895	NJILVWPKSFPIED-MRXNPFEDSA-N	472.449	3.291	0	3	JGAF	
O=C1NCN(c2ccccc2)C12CCN([C@@H](c1ccccc1)c1nnnn1Cc1ccccc1)CC2	72120528	ULABYQZWINHTSC-VWLOTQADSA-N	479.588	3.239	0	3	JGAF	
CCOc1ccc(CCNC(=O)Cn2c(=O)cc(C(F)(F)F)c3c(C)nn(C)c32)cc1OCC	9645314	GOQAERRRYBBSKD-UHFFFAOYSA-N	480.487	3.219	0	1	JGAF	
N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)N[C@H](CC(=O)O)CN(CCc2ccccc2)C3=O)cc1	13782913	JZEZXZVXTBGWBD-OAQYLSRUSA-N	485.544	3.177	0	1	JGAF	
Cc1cc(=O)n2nc(N3CCC[C@@H](C(=O)N[C@@H](C)C45CC6CC(CC(C6)C4)C5)C3)sc2n1	20416637	BHWSOFQGRSSAJN-FSKYDVOTSA-N	455.628	3.397	0	1	JGAF	
CN1CCC[C@@H](C(=O)NCC(C)(C)CN(C2=NS(=O)(=O)c3cc(F)ccc32)c2ccccc2)C1	64549616	XEBXSDWAVPUIKA-GOSISDBHSA-N	486.613	3.265	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1	82207943	IXVQGSGZDIRCCJ-RPWUZVMVSA-N	483.584	3.043	0	1	JGAF	
COc1cccc2c1C(=O)N(CCc1nc3ccccc3c(=O)n1-c1ccc3cnn(C)c3c1)C2=O	95565424	NEESGQXVXUXADB-UHFFFAOYSA-N	479.496	3.120	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)c1ccccn1	95731980	HJKYHUWIGCJTPR-PNCHPQGNSA-N	464.566	3.036	0	1	JGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NC3CCCCC3)O[C@H]1CO2	95889282	NZOMELCMUPTTDB-LSWJPFSZSA-N	486.613	3.436	0	1	JGAF	
C[C@@H](O)CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F	96167847	HGSJGRWHTKSAOI-OAHLLOKOSA-N	456.481	3.180	0	1	JGAF	
COc1cc2c(c(OC)c1OC)C(=O)N(c1ccc3nc(NC(=O)C4CC4)sc3c1)C(=O)C2	96929794	MYPHFUGLRWJBMP-UHFFFAOYSA-N	467.503	3.400	0	1	JGAF	
COc1cc(Br)c(C(=O)N2C[C@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)cc1OC	116822992	XNJWLCJKWAJWGS-GJZGRUSLSA-N	461.360	3.082	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@@H]3CCC[C@@H]2[C@@H]2c4cccc(Cl)c4CCN2C3=O)cc(OC)c1OC	169354148	XEKMPCJIWGFDKK-KNKQGSTJSA-N	498.963	3.438	0	1	JGAF	
NC(=O)c1nc(N=c2cc[nH]c3ccccc23)sc1NC(=O)c1ccc(Cn2ccnc2)cc1	473179075	FRQNWLUZUQPLBF-UHFFFAOYSA-N	469.530	3.453	0	1	JGAF	
COc1ccc2c(C)c(CCc3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c(=O)oc2c1C	586919287	ZECKYMMZWPGTRC-UHFFFAOYSA-N	497.573	3.101	0	1	JGAF	
C[C@@]1(c2ccc(S(=O)(=O)NCCCC(=O)O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587609033	UJNQXIAXUHHFTC-RDGATRHJSA-N	497.525	3.412	0	1	JGAF	
COc1ccc(C[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1S(N)(=O)=O	587842246	TVFAOKMWLKVTRB-NSPYISDASA-N	457.365	3.236	0	1	JGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3cn(Cc4ccccc4)c4ccccc34)N2C(=O)[C@@H]2CCCN12	963213170	GNILMTFNPGAVCO-SONWIMMPSA-N	451.530	3.260	0	1	JGAF	
Cc1c([C@@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)ccnc1Cl	963668719	RHMDVDUSDGMCIR-FKBYEOEOSA-N	465.937	3.165	0	1	JGAF	
CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCOCCOCCOCCCCc2ccccc2)C1	1772582137	QCZAQDDIFCRXPX-XMMPIXPASA-N	467.610	3.020	0	1	JGAF	
Cn1cnc(-c2cnc(N)c(O[C@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3(F)F)c2)c1	1857761119	KOLTWFNXRNPPPE-SFHVURJKSA-N	497.424	3.431	0	1	JGAF	
C[C@H](CO)N=c1[nH]c(=N[C@H]2CC[C@@H](NC(=O)NC3CC3)CC2)c2cc(-c3cccc(F)c3)ccc2[nH]1	1857762836	NFGBSWYFCZVSOZ-HBGVWJBISA-N	492.599	3.257	0	1	JGAF	
COc1cc2nc(N3CCN(C)CC3)[nH]c(=NC3CCN(Cc4ccccc4F)CC3)c2cc1OC	1857770693	BRCWLGRPSALMDZ-UHFFFAOYSA-N	494.615	3.036	0	1	JGAF	
COC(=O)C[C@H]1C(C)(C)[C@@]2(O)O[C@@]34C[C@@H]2C(=O)[C@@]1(C)[C@@H]3CC[C@@]1(C)C4=CC(=O)O[C@@H]1c1ccoc1	2356758950	URGZBBCARSDFSL-ZAIYOUDASA-N	484.545	3.492	0	1	JGAF	
COc1ccc(CCN2[C](N)C(C(=O)N[C@@H](C)c3ccccc3)=Cc3c2nc2ccccn2c3=O)cc1	2356857279	HGLDDHREXWGCDZ-IBGZPJMESA-N	494.575	3.475	0	1	JGAF	
COC(=O)NC(=O)C[C@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccc(F)cc21	597756	NFQIUCNUPRQUGJ-OAHLLOKOSA-N	481.249	3.266	0	1	JGAF	
Cc1coc2cc3oc(=O)c(CC(=O)NCCC(=O)NCC4CCC(C(=O)O)CC4)c(C)c3cc12	2097242	LGPWEDBFIDYQAL-UHFFFAOYSA-N	482.533	3.212	0	1	JGAF	biogenic
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ccccc3C)c21	4757920	UADPSUSCHISWQK-UHFFFAOYSA-N	465.369	3.469	0	1	JGAF	
COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)nc(C)n4C3CCCC3)CC2)ncn1	8912966	BZZKXLLOVYYXFQ-UHFFFAOYSA-N	498.609	3.298	0	1	JGAF	
CSCC[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc(C)cc1C	16042877	CTFGUTYJGFUJRU-SVFBPWRDSA-N	468.623	3.354	0	1	JGAF	biogenic
Cc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@@](O)(CC(=O)O)CCCC2	29393816	JHTYCFLTOBUUJG-VWLOTQADSA-N	458.522	3.476	0	1	JGAF	
COc1ccc2ccc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1	45211003	PADZSRHIUUICJK-UHFFFAOYSA-N	452.530	3.345	0	1	JGAF	
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1[C@H](C(=O)NC(c2ccccc2)c2ccccc2)CSC1(C)C	66099247	MSEVDTFPZWRPEU-NYVOZVTQSA-N	496.677	3.060	0	1	JGAF	
CN(C)CCOCCOC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1	82081521	KRQGPXMHPPYKJU-KRWDZBQOSA-N	466.003	3.437	0	1	JGAF	
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C(F)(F)F	95561471	IGYNNXYCDMNULT-LLVKDONJSA-N	481.302	3.369	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1F	95702911	AMJTYZNQZKKTKK-LLJLJFOGSA-N	492.551	3.275	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(OC)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95716133	SCWUVFNDIDQAIG-PNCHPQGNSA-N	484.597	3.029	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)c1ccccn1	95731974	HJKYHUWIGCJTPR-BSRJHKFKSA-N	464.566	3.036	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@H]21	95891894	HZZVVALZAORVCS-GZGNHOFSSA-N	491.588	3.165	0	1	JGAF	
C[C@@H]1COc2cc(-c3cc(-c4ccc(S(=O)(=O)N(C)C5CC5)cc4)cnc3N)ccc2C(=O)N1	203859128	GWIOKJCQVZAZJK-OAHLLOKOSA-N	478.574	3.291	0	1	JGAF	
COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(CCOC(N)=N2)c2cc(Cl)nc(F)c2O3)cn1	205171239	VWYSDZJSLVTJKZ-NRFANRHFSA-N	470.848	3.009	0	1	JGAF	
CC(=O)c1cc(C(=O)NS(=O)(=O)N2CCC2)c(F)cc1OCC12CC3CC(CC(C3)C1)C2	216251720	KEQKWXNUGNZANH-UHFFFAOYSA-N	464.559	3.304	0	1	JGAF	
C=CC(=O)Nc1cccc(CN=c2[nH]c(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2C)c1	473086676	CESTYGNRGNQROA-UHFFFAOYSA-N	487.608	3.448	0	1	JGAF	
Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1N1C(=O)c2ccccc2N/C1=C\N1CCOCC1	587651688	XWLCEFAZONICKY-KGENOOAVSA-N	452.536	3.083	0	1	JGAF	
Cc1ccc([C@@]2(C(F)(F)F)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c2ccccc12	963207664	RPROFSZDSOEOPD-YDHSSHFGSA-N	454.452	3.435	0	1	JGAF	
Cc1ccc(C(=O)Nc2cc3nncn3c(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)cn1	1857603070	GOBGMHFPLDKHRK-SFHVURJKSA-N	475.597	3.216	0	1	JGAF	
COC(=O)C(C(=O)OC)[C@@H]1O[C@]23CN(S(=O)(=O)c4ccc(C)cc4)C=C[C@]2(C)[C@H]3c2ccccc21	254019193	UZUNWSDRIZYWFI-QMWXCIFZSA-N	497.569	3.089	0	3	JGAF	
COc1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)c(OC)c1	788449	JNWWWPSOABDFJA-YADHBBJMSA-N	464.518	3.413	0	1	JGAF	
COc1cc2c(cc1OC)[C@H](CCN1CCN(N3C(=O)Cc4ccccc43)CC1)OCCC2	27727007	BYYLNFPKZZVESG-QHCPKHFHSA-N	451.567	3.220	0	1	JGAF	
O=C(N[C@@H]1CCN2C(=O)c3cc(-c4ccc5c(c4)OCO5)ccc3NC(=O)[C@H]2C1)c1cccs1	33620666	PODUZDXCLWVQNS-VQIMIIECSA-N	475.526	3.499	0	1	JGAF	biogenic
CC[C@@H](C(=O)N1CCCCC1)N1CC[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O	34689240	SNDFDRWZUPUUSI-RTWAWAEBSA-N	478.014	3.164	0	1	JGAF	
C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(Cc3ccccc3)o2)c1	40892746	FWHVTNJWBDQSLT-AWEZNQCLSA-N	470.455	3.495	0	1	JGAF	
COc1ccccc1[C@@H]1C=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n21	49124541	HJBYPKWRIPZYTF-GEGYVFIFSA-N	498.560	3.474	0	1	JGAF	
CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(CN(C)S(C)(=O)=O)cc3)sc12	53244119	BRNRRMOSNLXPPS-UHFFFAOYSA-N	490.607	3.321	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccccc2)CC[C@@H](N[C@H]2CCOC[C@@H]2F)C1	66097547	KLTDSWXNEIJHCK-NXCSYIPGSA-N	457.590	3.023	0	1	JGAF	
CO[C@H]1[C@@H](C(=O)c2cn3cc(C(=O)c4ccc(Cl)cc4)nc3s2)O[C@@H]2OC(C)(C)O[C@@H]21	66103894	BSEYYMCDODYYBU-FCGDIQPGSA-N	462.911	3.354	0	1	JGAF	
O=C(OCc1ccccc1)N1CCN(CN2C(=O)N[C@](c3ccc(Cl)cc3)(C3CC3)C2=O)CC1	72126203	WFMHLGMZAUUYQL-VWLOTQADSA-N	482.968	3.409	0	1	JGAF	
O=C(Nc1ccnn1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C[C@H]2C1	72179026	RFQRRILJVOXLPN-BDTNDASRSA-N	470.533	3.299	0	1	JGAF	
O=C(CCc1cccnc1)Nc1c2n(c(=O)n(Cc3ccsc3)c1=O)[C@@H](c1ccccc1)CN2	82213068	SEQVSSUNGWBVSM-HXUWFJFHSA-N	473.558	3.101	0	1	JGAF	
CC(C)CC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1	82222894	IYIKBSXHFNAHIF-UHFFFAOYSA-N	487.560	3.232	0	1	JGAF	
CC[C@@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1	82237051	FTJBVXOCPBSAKD-WTNAPCKOSA-N	493.048	3.012	0	1	JGAF	
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)c(F)c2)CC1	84633336	HURJLSALROQLKR-UHFFFAOYSA-N	476.478	3.486	0	1	JGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c2cccnc2)O3)cc1	95713339	YJJWOXPCFRGRTE-ZYLNGJIFSA-N	488.588	3.444	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCc3ccccc3)O[C@H]1CO2	95888280	QIJXMYWWFUKJJH-SSPYTLHUSA-N	479.577	3.165	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCC4CC4)O[C@@H](CO)[C@@H]2O3)cc1	95901071	SRZDSTZFHOVQBI-YALMDMJRSA-N	481.549	3.250	0	1	JGAF	
O=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@H](NS(=O)(=O)Cc3ccccc3)CN12	96168552	DNOYGOXMEVBJIC-RDJZCZTQSA-N	455.458	3.088	0	1	JGAF	
CNC(=O)Nc1ccc(-c2nc(N3[C@H]4CC[C@H]3COC4)c3cnn(CC(F)(F)F)c3n2)cc1	101286051	YKHJGTINLIVMSH-GJZGRUSLSA-N	461.448	3.175	0	1	JGAF	
CCn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@H]4[C@H]5CC6C[C@@H]4C[C@](O)(C6)C5)n3)c2)cn1	101503420	QSRWJNLAANDJCZ-BOEHXCQWSA-N	458.566	3.279	0	1	JGAF	
CCn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@@H]4[C@H]5CC6C[C@@H]4C[C@](O)(C6)C5)n3)c2)cn1	101503523	QSRWJNLAANDJCZ-OUKZJMTLSA-N	458.566	3.279	0	1	JGAF	
CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCCN2CCN(C)CC2)c1	104233740	HIRYEDADPRTEOD-BDYUSTAISA-N	494.636	3.330	0	1	JGAF	
Cc1c(C(=O)N[C@@H]2C[C@H]2N)sc2ncnc(Nc3ccc(F)cc3OC(CF)CF)c12	118737317	YLFWNLKQALSZSA-TZMCWYRMSA-N	451.474	3.398	0	1	JGAF	
Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3cccnc3OCC(F)F)c12	118830317	KQQWLPNJZJEIOC-UHFFFAOYSA-N	450.515	3.464	0	1	JGAF	
O=C(/C=C/Cc1ccccc1)N[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	169693003	KEYYWKJLTWUQSG-DZQHFYBBSA-N	486.612	3.240	0	1	JGAF	
CC(C)c1cc(CNc2nc(NCCN3CCN(C)CC3)cc(Nc3cc(C4CC4)[nH]n3)n2)on1	203008012	DRFAJWVDIKFUJD-UHFFFAOYSA-N	480.621	3.204	0	1	JGAF	
CN(c1c(F)cc(C(=O)N[C@H](CO)c2ccccc2)cc1F)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1	219675604	WGCLQYPBHLZIGD-XMSQKQJNSA-N	492.530	3.415	0	1	JGAF	
CN(C)CCCOc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ccccc3O2)nc1=O	219795955	ORQJHONDFZHKIC-FQEVSTJZSA-N	463.534	3.016	0	1	JGAF	
Cc1cc2n(Cc3nc(OC[C@@H]4CCOC4)c4cc(C#N)ccc4n3)c(=O)c3ccccc3n2n1	230473828	IIGIWPICUVLBCP-GOSISDBHSA-N	466.501	3.236	0	1	JGAF	
CC(=O)O[C@H]1C[C@]2(O)[C@H]3CC[C@H]4C[C@@H](OC=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@@H]1C1=CC(=O)OC1	299808680	ZEEYZPOVXZIYAU-NTIBWQHLSA-N	460.567	3.327	0	1	JGAF	
COc1ccc2c(c1O)C(=O)O[C@@H]2[C@H]1c2c(c(Br)c3c(c2OC)OCO3)CCN1C	299870350	WDEDSCMYWUIVOF-WBVHZDCISA-N	478.295	3.341	0	1	JGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1[C@H](C)CC	299878033	IGASMZUZEGHRDL-WVQWTBLQSA-N	494.636	3.266	0	1	JGAF	
O=S(=O)(NCc1nc2cc(Br)ncc2[nH]1)c1ccc(Br)s1	586942215	IOZCXBBQTHKRGF-UHFFFAOYSA-N	452.153	3.023	0	1	JGAF	
COc1cc(OC)c2c(c1)C(=O)N(C)C(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587345524	ZXBIDCVOCLCOIE-LVXARBLLSA-N	477.444	3.415	0	1	JGAF	
CCN1C(=O)c2cc(OC)cc(OC)c2[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O	587763467	ZJBAZZWBCJAMIH-RKFFSXRUSA-N	477.330	3.386	0	1	JGAF	
CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(-c2cnc(C)c(Br)n2)c1OCC	587942381	XEQFOKVZIKLVBJ-UHFFFAOYSA-N	484.347	3.418	0	1	JGAF	
Nc1ncc(C2CCS(=O)(=O)CC2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)cc1	1772599838	PDYMIYITUKQHFT-HSZRJFAPSA-N	465.575	3.086	0	1	JGAF	
COc1ccc(Cn2cc(CNC(=O)c3csc4nc(-c5ccccc5)cn34)nn2)cc1O	1772646903	JUCHNMOOWWBZGU-UHFFFAOYSA-N	460.519	3.347	0	1	JGAF	
N=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCCC3)c2)S1	1857602906	XJADFYDTQAXADZ-UHFFFAOYSA-N	479.587	3.462	0	1	JGAF	
COC(=O)[C@@H]1C[C@@]23CCCN4CC[C@]5(c6ccc(OC)c(OC)c6N(C(=O)OC)[C@@]15CC2)[C@H]43	2356605005	NQKHZSNXAUQSHC-MYDXQLQSSA-N	456.539	3.108	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)NC1CCCCC1	61921555	OGZPXVICVFGSKM-QMTMVMCOSA-N	497.434	3.038	0	3	JGAF	
COC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)CC1	201457764	KZPNMCLLNIAFAB-LADGPHEKSA-N	466.534	3.210	0	3	JGAF	
Cc1c(F)c(NC(=O)CN(C)C)c2c(=O)cc(-c3ccc(NC(=O)CN(C)C)c(F)c3)oc2c1F	1863340	VNCGBWXCWMNPDR-UHFFFAOYSA-N	490.482	3.186	0	1	JGAF	
CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)cc1OC	4080756	YFPTUSJKPFFGBS-QIOLTLIBSA-N	469.582	3.385	0	1	JGAF	
COc1cc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc(OC)c1	8662510	GTYCDKPNPYQSTO-UHFFFAOYSA-N	455.330	3.176	0	1	JGAF	
CCC[C@]1(C(=O)OCC)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	12498117	QPLCUYBZYCANQF-MSZDEVHKSA-N	464.518	3.147	0	1	JGAF	
CC(C)[C@H](C(=O)N1CCC(CC(=O)O)CC1)[C@@H](NC(=O)c1ccc(C(=N)N)cc1)c1ccccc1	26254532	SSPVGGBQEJMAQB-ZEQRLZLVSA-N	478.593	3.427	0	1	JGAF	
COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OC)c(O)c(OC)c2)N1	28249301	UHLHBKKCBMZAHH-MIZPHKNDSA-N	495.576	3.198	0	1	JGAF	
CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCc5ccccc5C4)cc3)cc21	29057253	TVYGQOAGWHNVNS-UHFFFAOYSA-N	472.545	3.069	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3nc(O)n(CCC(C)C)c2c13	38413394	UGBLMPGTKHOISR-SANMLTNESA-N	474.517	3.181	0	1	JGAF	
COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3cccc(O)c3)C2)c(OC)c1	40410586	CTYYSQDCEOJQIM-QFIPXVFZSA-N	453.520	3.413	0	1	JGAF	
CCCS(=O)(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1	72176159	PNQKUBCEFGAMEO-UHFFFAOYSA-N	482.610	3.233	0	1	JGAF	
CCC[C@@H](C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NC[C@H](C)CC)C1	82201573	FNHOKBNXEZKHKR-IAGOWNOFSA-N	481.597	3.468	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc(Sc2ccc(F)cc2CSC(=N)N)c(CSC(=N)N)c1	84709776	KEZNCKQIAGTSRR-UHFFFAOYSA-N	487.673	3.481	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1ccccn1)[C@@H](C)CO2	95681067	MPEVNWIAVMXUGU-IEGUWTFLSA-N	482.581	3.077	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95725963	IKRCBGVJLYAPGL-XUCRUEBISA-N	490.597	3.400	0	1	JGAF	
COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1	95888601	ONBUVANDGSISIE-CUWPLCDZSA-N	456.470	3.022	0	1	JGAF	
COCCOc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1	144194815	AURHPLKNKBYBCL-UHFFFAOYSA-N	487.564	3.176	0	1	JGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4cc(C(F)(F)F)ccc4Cl)nc23)N1	145923010	YSIRJMUKYVJFOS-NSIKDUERSA-N	492.849	3.163	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2CCS[C@H]2C(=O)Nc2cncc(Br)c2)c2ccccc21	148128629	WTQQETAHZFLBAA-KRWDZBQOSA-N	489.355	3.271	0	1	JGAF	
Cc1ccc(C(=O)NC2CCCCC2)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12	148178932	NQCYBYBMVJKPIY-UHFFFAOYSA-N	460.586	3.286	0	1	JGAF	
O=C(NCc1ccc(F)cc1F)c1c(NCCc2ccccc2)c2cccnc2n(O)c1=O	169352007	VRSQDYGQBDQDNL-UHFFFAOYSA-N	450.445	3.497	0	1	JGAF	
C[C@@H](CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O)C(=O)O	169621713	MDFNVHMQCZHMCN-KZRSOTHPSA-N	466.659	3.446	0	1	JGAF	
NC(=O)c1cnn2cc(-c3ccc4scnc4c3)cc2c1NC12CC3C[C@](O)(C1)C[C@@](O)(C3)C2	169710838	XCYREQXYNMROGB-JSJLPBQWSA-N	475.574	3.320	0	1	JGAF	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1	299809583	ZEABYCXQNJNAHU-DYIJDPQUSA-N	467.613	3.447	0	1	JGAF	
CC[C@H](C)C[C@@H]1[C@H](C)S[C@@H]2N[C@@H](CN(C)CC(=O)Nc3ccccc3Br)NC(=O)[C@@H]21	618013588	ZWHRUAGKHRJBGC-YQICVHJASA-N	497.503	3.495	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)C(=O)[C@H](OC(=O)C(C)=CC)[C@]2(C)CC[C@](O)(C(C)C)[C@H]12	2356509338	LYTPVRMVQVQYGM-HOMUTEKHSA-N	450.572	3.270	0	1	JGAF	
O=C(Nc1ccccc1)c1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1	13586837	PNMMYKIDEGVEMA-ZEQRLZLVSA-N	485.540	3.242	0	1	JGAF	
CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(I)c1)[C@@H](O)C(C)(C)O2	13604647	JICQARBDHYFCAY-ZWKOTPCHSA-N	465.287	3.497	0	1	JGAF	
CN(c1ccc(-c2csc(-c3cccc(NC(=O)CN4CCOCC4)c3)n2)cc1)S(C)(=O)=O	16940995	LRLIFNABNWYQGC-UHFFFAOYSA-N	486.619	3.144	0	1	JGAF	
NCCCC[C@H](O[P@](=O)(O)CCCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O	26247996	DPXYLYXGZNZHRN-PMACEKPBSA-N	454.504	3.175	0	1	JGAF	
CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cc(I)cn2)CC1	27980895	QVCRSUGTXODQQN-UHFFFAOYSA-N	496.393	3.412	0	1	JGAF	
CCOC(=O)[C@@H]1CS[C@H](c2ccccc2)N1C(=O)c1cn(CCc2ccc(F)cc2)nn1	29044537	DOCSJDBYXHTTJF-RBBKRZOGSA-N	454.527	3.479	0	1	JGAF	
COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)cc2)n(C)c(=O)n3C)cc1	64605624	OKEWIHVRDQJMQG-UHFFFAOYSA-N	469.519	3.487	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1OC)CC31CN(C(=O)C2CC2)C1	95662434	JANUJIMSTSMQLQ-QHCPKHFHSA-N	475.589	3.235	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@@H](C)N(C)C[C@H]1C	95688394	GCVUEFRAKHDCHL-IECBHUPTSA-N	489.638	3.232	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(CC2CCOCC2)C[C@H]1C	95689772	KLLGWSLDFNRCLI-MPCDZSKCSA-N	487.641	3.268	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95689796	AWPMFDCDNKJCST-WOGXIUBCSA-N	485.556	3.431	0	1	JGAF	
COc1cccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CC2CC2)O3)c1	95727375	QTELOAMSFJGCTO-NXMSCROESA-N	481.593	3.236	0	1	JGAF	
C[C@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]2N1C)c1ccccc1	95797914	UHLYKTSJSJMFRM-USLTWNOHSA-N	461.537	3.125	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC3CCCCC3)O[C@@H]1CO2	95889269	VGKDDOHDQDJUAO-KJXAQDMKSA-N	457.571	3.112	0	1	JGAF	
O=C(C[C@@H]1CCCNC1)[C@@H]1CCCN1c1nc(Nc2cc(-c3ccco3)[nH]n2)c2cccn2n1	96177846	FINYINAOVPHNGJ-WMZOPIPTSA-N	460.542	3.384	0	1	JGAF	
O=C(CCN1CCCC1)NC1=CC2=Nc3cc(NC(=O)CCN4CCCC4)ccc3C(=O)[C@H]2C=C1	96315960	ZWFLGDNZOVHQJI-NRFANRHFSA-N	475.593	3.052	0	1	JGAF	
O=C1CC[C@H](N2Cc3cc(CNC(=O)Nc4ccc(Cl)cc4Cl)ccc3C2=O)C(=O)N1	116111802	RMCSISWOQSSDHG-KRWDZBQOSA-N	461.305	3.076	0	1	JGAF	
Cc1c(NS(=O)(=O)c2c(Cl)cc(-c3ccnc(N4CCNCC4)c3)cc2Cl)cnn1C	117312413	AFNFIUZWTROPRZ-UHFFFAOYSA-N	481.409	3.308	0	1	JGAF	
CCCCCCC[C@H](O)CC[C@H](NC(=O)C(C)(C)CO)C(=O)N[C@H](COC)Cc1ccccc1	139948688	JJRNURYCCRPOKI-HJOGWXRNSA-N	478.674	3.365	0	1	JGAF	
CN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-n5ccnn5)cc4)cccc3c2F)CS1(=O)=O	219626158	LZUVNQQZFZBFDN-NRFANRHFSA-N	470.555	3.093	0	1	JGAF	
COc1ccc(C[S@@](=O)[C@@H]2CC(=O)O[C@@H](C)CCCC=C[C@@H]3C[C@H](O)C[C@H]3[C@@H]2O)cc1	253641779	SVGAHUJGIAPXPY-NQZRCKHASA-N	450.597	3.122	0	1	JGAF	
CCCSCc1c(O)ccc2nc3c(cc12)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC	299840758	VYCQOUXPKIQJGG-DEOSSOPVSA-N	452.532	3.428	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2nc(C[C@@H]3CC(=O)Oc4cccc(Br)c43)[nH]c12	587001972	CPFKTNAWJMFIBS-LLVKDONJSA-N	464.341	3.211	0	1	JGAF	
CC(C)[C@H](c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)N(C)C(=O)OC(C)(C)C	587198356	ZCLCOZPPFBZLCV-GOSISDBHSA-N	452.577	3.148	0	1	JGAF	
C[C@H](N1CCN(CCO)CC1)[C@@]1(c2cccs2)N[C@H](C)Cc2cc(Br)c(F)cc21	587846811	IFKXQNTZOJJNBC-ZMPRRUGASA-N	482.463	3.426	0	1	JGAF	
O=C1CCC(=O)N1Oc1ccc(ON2C(=O)CCC2=O)n1CC[C@H](c1ccc(F)cc1)c1ccco1	587945551	NALLTIDGMBQRSP-GOSISDBHSA-N	495.463	3.328	0	1	JGAF	
COC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4ccc5c(c4)OCCO5)nn3)ccc2O)c1	653726441	JGEAHZKKDOXHQL-UHFFFAOYSA-N	472.457	3.450	0	1	JGAF	
Cn1c2ccccc2c2nc(S(=O)(=O)CC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21	1772571805	FRQICOZHSYSAJD-UHFFFAOYSA-N	478.574	3.100	0	1	JGAF	
N=C(NC(=N)N1CCN(C(=N)NC(=N)Nc2ccccc2Cl)CC1)Nc1ccccc1Cl	1772611794	ZURHVEUHPFBNOE-UHFFFAOYSA-N	475.388	3.053	0	1	JGAF	
CCCCCC[C@@H](CCCCCCCCCCC(=O)OC)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1857562966	OCHCZOJTXFITAC-RWVWRCSYSA-N	476.651	3.216	0	1	JGAF	
CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCC[C@@H]4C(=O)Nc4ccccc4O)ccc1c23	1857750410	VLEFWROOZIGTIJ-LJQANCHMSA-N	465.531	3.317	0	1	JGAF	
CCOc1cc(OCC)cc(C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)c1	198623430	FFTGFHYMPDFGPS-LOSJGSFVSA-N	493.604	3.396	0	3	JGAF	
CSC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)[C@@H](O)[C@@H](O)CC(C)C	26577137	TVECITLFQKJFNC-OJJQZRKESA-N	472.651	3.017	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN1CCCCC1	27900442	PBHONWPIGUOEOK-MHZLTWQESA-N	459.546	3.108	0	1	JGAF	
O=C(c1cccs1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21	28457857	CHQVSVSTFPJQBX-GOSISDBHSA-N	453.545	3.406	0	1	JGAF	
C[C@H]1Cn2cc(-c3nc4c(cc3F)C(=O)[C@H](C(=O)O)CN4c3ccc(F)cc3F)cc2CN1	45298333	FXIYKYHKYQVVGE-MEDUHNTESA-N	456.424	3.494	0	1	JGAF	
CCCCCC(=O)OCOC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@H]2C	64548873	WBKALWARPLKAEO-INIZCTEOSA-N	489.544	3.084	0	1	JGAF	
CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(-c4nnc5ncccn45)c(F)c3)c(F)c2)C(=O)O1	72180452	RIIGKCWBIGNFRV-INIZCTEOSA-N	464.432	3.198	0	1	JGAF	
Cc1ccccc1-c1nc(C(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(N)=O)co1	82072494	XYJPXRLMFIASJO-HXUWFJFHSA-N	464.522	3.330	0	1	JGAF	
Cc1cccc(-c2nc(N3CCC[C@@H](C(N)=O)C3)ncc2C(=O)NCCc2cccc(F)c2)c1	82146299	XXGYTWQKEPFXEV-HXUWFJFHSA-N	461.541	3.265	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2F)N(C(=O)CNC(=O)OCc2ccccc2)C1	82198075	KHXLWDYLFMIGRD-GMAHTHKFSA-N	485.556	3.155	0	1	JGAF	
CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C(C)C	82235453	WRPLTOVHBUNMAT-HUVFLSCGSA-N	486.657	3.139	0	1	JGAF	
Cc1cccc2c1NC(=O)[C@@H](C)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O	82235947	BOIZXHTUOYZPJL-UZKOGDIHSA-N	486.657	3.057	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCCCC1)CC31CN(C(=O)NC(C)C)C1	95666474	URXDFXCLXLALOX-NRFANRHFSA-N	468.598	3.304	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95699775	KOEXOIIEHYSPGP-PWHSHALESA-N	493.670	3.464	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cncnc2)Oc2ncc(-c3cccc(F)c3)cc2C1=O	95728353	YULGXYJJTAAZHO-NXMSCROESA-N	479.556	3.030	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccn2)Oc2ncc(-c3cccc(F)c3)cc2C1=O	95728458	QSQREDHMYBQAMR-YTZAWJCFSA-N	492.551	3.275	0	1	JGAF	
CCC(=O)N1CC2(C1)CN(C(=O)Nc1ccc(F)cc1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	95796020	IWHPMWIQXRKMJT-NRFANRHFSA-N	480.540	3.397	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2c(cccc2N(C)C)C1=O	95833235	SHCPZPIFVBYPHZ-JLHGSKIFSA-N	472.561	3.276	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(C(=O)C2CCC2)C[C@@H]1C	95865014	XOYCUMRBFCIHGV-BSRJHKFKSA-N	488.629	3.349	0	1	JGAF	
Cc1cccc(-c2[nH]c(CNc3ccc(NS(C)(=O)=O)cc3)nc2-c2ccc3ncnn3c2)n1	113390317	YHMPCFGVBMBHPZ-UHFFFAOYSA-N	474.550	3.473	0	1	JGAF	
COc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H]2C[C@H]2c2ccccc2)C3(C)C)nc(N2CCCC2)n1	115983948	SVSZIXFDZFDSAL-WMZOPIPTSA-N	489.584	3.264	0	1	JGAF	
O=C1CC/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CO1	169354635	MNHFSSIAJXUHQX-ZTTAGPHFSA-N	478.589	3.025	0	1	JGAF	
Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccnc4-c4ccnn4[C@H]4CCCCO4)C[C@@H]3C2)n1	169700876	AOPDBYZFZMOINE-TXTKFYIRSA-N	473.581	3.259	0	1	JGAF	
CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)[C@H]1C(=O)N1CCC[C@H]1c1n[nH]c(=O)n1C	169722986	KGNBDBIUEDDJPG-RYQLBKOJSA-N	474.352	3.287	0	1	JGAF	
CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@@H](C(=O)Nc1nccc(N)n1)C(C)(C)C)N(O)C=O	206831148	SQBPGHRZCRAONO-HBFSDRIKSA-N	476.622	3.131	0	1	JGAF	
CCCn1c(N)c([C@]2(C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)nc1=O	587711991	YZGPKOFJFIHKSN-WNWIJWBNSA-N	479.272	3.183	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(N3CCOCC3)nc3ccccn3c2=O)N1	587791343	LNSWESYMQLEBQB-RBZFPXEDSA-N	473.346	3.056	0	1	JGAF	
COC(=O)C[C@H]1C(C)(C)[C@@H]2O[C@@]34C[C@@H]2C(=O)[C@]1(C)[C@H]3CC[C@]1(C)[C@H](c2ccoc2)OC(=O)C[C@]41O	685935961	OQQDWKJSAQRSAX-IUVOOMIPSA-N	486.561	3.367	0	1	JGAF	biogenic,in-vitro
CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccccc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962732006	VUXSWDBFLAQUNY-JPYJTQIMSA-N	463.452	3.318	0	1	JGAF	
O=C([C@H]1Cc2ccccc2[C@]2(C=C(CN3CCc4ccccc4C3)OCC2=O)N1)C(F)(F)F	962768899	RVIKKUJIHUEZBG-QPPBQGQZSA-N	456.464	3.069	0	1	JGAF	
Cc1cnc(NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@@H]4CCCC[C@H]4C)CC3)s2)nc1	1857572112	IUXMLJCZQUGCQV-YLJYHZDGSA-N	495.657	3.346	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)C(=C(O)OCC)[C@H]1C(=O)OCC(=O)N1c2ccccc2C[C@@H]1C	1857623213	RNBFWIAQXHEEHD-RCDICMHDSA-N	470.522	3.241	0	1	JGAF	
CO[C@@H]1[C@H](C)O[C@H](Oc2cccc(CCCCCCCCCCC(=O)O)c2N)[C@@H](O)[C@@H]1O	2356542061	LXWXLGKTWZOGQR-LUUIZIPLSA-N	453.576	3.267	0	1	JGAF	
O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1	1019564	ZQYZOUKVYYWNSK-PMACEKPBSA-N	451.498	3.394	0	3	JGAF	
COc1cccc(CNC(=O)c2ccccc2C(=O)NC(C)(C)C(=O)NCc2cccc(OC)c2)c1	9490656	ZDWCKLLUKDESEG-UHFFFAOYSA-N	489.572	3.459	0	3	JGAF	
CCCCCC(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1	13478749	LGJBQMOAWKDOHE-GJZUVCINSA-N	462.550	3.469	0	3	JGAF	
CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCO	4152188	ANFICKQJFWWGSJ-PZJWPPBQSA-N	493.354	3.065	0	1	JGAF	
Cn1cc(C(=O)N2CCN3C(=O)c4ccncc4[C@]32c2ccc(Cl)cc2)c(C(F)(F)F)n1	34983108	ZVESANQHUYJWFB-HXUWFJFHSA-N	461.831	3.300	0	1	JGAF	
Cc1ccc(-n2nc(N3CCCN(C(=O)[C@@H]4CC(=O)N(C5CCCCC5)C4)CC3)ccc2=O)cc1C	35503674	UDGUQJCXGDAPMN-JOCHJYFZSA-N	491.636	3.069	0	1	JGAF	
O=c1nc2n(CCCC(F)(F)F)nc(-c3ccc4c(c3)OC(F)(F)O4)nc-2c(=O)n1CC1CC1	49073189	XUNAGMDJVHDFPY-UHFFFAOYSA-N	485.369	3.041	0	1	JGAF	
Cc1cccc(N2CCN(C[C@@H](O)CNC(=O)c3nc(C)n(-c4ccccc4)c3C)CC2)c1C	72104823	JEKNYMKFHWTAIS-DEOSSOPVSA-N	461.610	3.019	0	1	JGAF	
Nc1ccccc1CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82075210	NKMCAEPGPSZOAN-NRFANRHFSA-N	484.512	3.310	0	1	JGAF	
COc1ccc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)cc1OC	84704820	KCHCTVDNAVYTKC-UHFFFAOYSA-N	465.510	3.021	0	1	JGAF	
CC(=O)OC[C@@]1(C)CCC[C@]2(COC(C)=O)C3=C(C[C@@H](OC(=O)c4ccc(O)cc4)[C@@H]12)C(=O)OC3	85557979	GRCAUCWQLNJYKG-GETZNYBYSA-N	486.517	3.094	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccn2)Oc2ncc(C3=CCCCC3)cc2C1=O	95699722	LPJRRKTZANPNQV-IMWIBFENSA-N	478.593	3.426	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)Cc1ccc(F)cc1	95700551	NIPHEDWMGMRCQW-HOOSLVGPSA-N	479.556	3.030	0	1	JGAF	
CCC(=O)N1CC2(C1)CN(C(=O)Nc1ccc(F)cc1)[C@H](CO)c1c2c2ccc(OC)cc2n1C	95796022	IWHPMWIQXRKMJT-OAQYLSRUSA-N	480.540	3.397	0	1	JGAF	
COc1cccc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)c1	100109801	ZWMIACBVCZSLFM-OOSCYNTBSA-N	491.613	3.193	0	1	JGAF	
CCC[C@H](N)C(=O)N[C@@H]1CCCN1c1c(F)cc2c(=O)c(C(=O)O)cn3c4ccccc4oc1c23	101118980	XBCBFIDZWDKXAN-LPHOPBHVSA-N	480.496	3.206	0	1	JGAF	investigational
Cc1cc(C(N)=O)ccc1C(=O)NC1C[C@H]2CC[C@H](C1)N2c1ccc(C(=O)NCc2ccccc2)cn1	103025209	DTDXCQIRLPGBGR-DNQXCXABSA-N	497.599	3.349	0	1	JGAF	
C=CCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1	117712598	QEVPOOPEEABMQQ-DEOSSOPVSA-N	479.540	3.147	0	1	JGAF	
COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(C)(C)OC(=O)CN	140581738	FOIGZUFDSNRBRX-UHFFFAOYSA-N	496.951	3.474	0	1	JGAF	
NS(=O)(=O)c1cnccc1NS(=O)(=O)CCc1ccc(-c2cc3ccccc3o2)cc1	148781237	BHWVTEQYWFKUFJ-UHFFFAOYSA-N	457.533	3.127	0	1	JGAF	
COc1ccc(NC(=O)c2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)nc1	299820583	HAWYYNAIOZVXMR-UHFFFAOYSA-N	475.549	3.442	0	1	JGAF	
CC(C)C[C@@H]1C(=O)N[C@@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)O)c1ccc(F)cc1F	299867483	YCNFITCBRJIXSU-BHIFYINESA-N	456.489	3.247	0	1	JGAF	
CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(S(=O)(=O)O)cc2[nH]1	586938485	WAHILJZJRGPZFC-MRXNPFEDSA-N	469.610	3.199	0	1	JGAF	
COC(=O)c1cc2[nH]c(-c3ccc(CNS(=O)(=O)c4ccc(C(C)=O)cc4)cc3)nc2cn1	586944313	JWTXIABVCWDPRK-UHFFFAOYSA-N	464.503	3.093	0	1	JGAF	
Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1nnc(O)c2ccccc12	1857547757	DLVNPTQNTLZUQG-UHFFFAOYSA-N	454.552	3.390	0	1	JGAF	
CC(=O)N(C)[C@H]1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1	1857598397	XHGCCQVPDOWTLY-KRWDZBQOSA-N	491.621	3.124	0	1	JGAF	
COc1cc2nc(N3CCN(C)CC3)[nH]c(=NC3CCN(Cc4cccc(F)c4)CC3)c2cc1OC	1857650006	ITBIUHTYLOROJY-UHFFFAOYSA-N	494.615	3.036	0	1	JGAF	
COc1c2c(c(O)c3c(=O)c4c(oc13)[C@@H](O)CC[C@H]4O)-c1c(cc3cc(C)nc(O)c3c1O)CC2	2356598728	ZDXPKADCJMJMCQ-KGLIPLIRSA-N	477.469	3.401	0	1	JGAF	
COCCC[C@@H]1Oc2cc(CCCO)c(OC)cc2[C@H](O)[C@@H]1[C@@H]1COc2ccc(OC)cc2[C@@H]1O	2356769414	DDVUMQRREVTSTA-XUUHZEIHSA-N	488.577	3.208	0	1	JGAF	
COc1ncc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NCc4ccco4)c2C3=O)cn1	36382287	TWHRCWZPSWMBOT-UHFFFAOYSA-N	475.482	3.052	0	3	JGAF	
COc1ccc([C@@H]2C[C@H](C(F)(F)F)N3NC(C(=O)NCc4c(C)nn(C)c4C)=C(Cl)C3=N2)cc1	104009836	NPRAELSKIOHIIU-DLBZAZTESA-N	496.921	3.407	0	3	JGAF	
O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F	4053215	PNSMHVNOVZGEBW-HBFSDRIKSA-N	474.330	3.465	0	1	JGAF	
OC[C@H]1O[C@@H]2O[C@](COCc3ccccc3)([C@@H]1OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2O	6041324	KAKAWEBVHGYMEE-PADYGVHUSA-N	492.568	3.221	0	1	JGAF	
CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)Nc3ncc(Br)s3)cc2C[C@H]1C	9677028	MLKJGKMKKPAJTP-LLVKDONJSA-N	486.413	3.396	0	1	JGAF	
CCOC(=O)N1CCC(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)Nc3ccc(C(C)C)cc3)[C@@H]4C2=O)CC1	13132312	QSOIAUVXBABMLN-BOCITWAFSA-N	467.566	3.151	0	1	JGAF	
N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2)c1	13558698	CCNMUIQVMINDIR-HSZRJFAPSA-N	475.980	3.444	0	1	JGAF	
CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccccc1	13759534	QDIFXVWJRNFSAW-GOTSBHOMSA-N	481.593	3.150	0	1	JGAF	
CCCCn1c(=O)c2c(ncn2S(=O)(=O)c2cc(C)c(Cl)cc2C)n(CCCC)c1=O	13806669	FUWCYRLOJQXZEJ-UHFFFAOYSA-N	466.991	3.467	0	1	JGAF	
Cc1cc(C(=O)N(C)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1	13861911	YPDIBIQZTIWETC-UHFFFAOYSA-N	488.573	3.056	0	1	JGAF	
COc1ccccc1C(=O)N1CCC[C@@H](c2nc(SCCN3CCOCC3)ncc2C)C1	20209364	IDIJTKRFKDNZJH-LJQANCHMSA-N	456.612	3.238	0	1	JGAF	
COc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2c(-c4ccc(NC(C)=O)cc4)ccc(=O)n2C3)cc1	25434827	AIDSHHAZXLPOID-QUCCMNQESA-N	493.585	3.290	0	1	JGAF	biogenic
CN(C)c1ccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4C[C@H]3C(=O)C(=O)O)cc2)cc1	27520305	FDELEKDMYZLVHP-QHCPKHFHSA-N	464.543	3.189	0	1	JGAF	
COc1cc2c(=O)c(C(=O)O)cn(C)c2cc1N1CCN(c2nc3ccccc3s2)CC1	45505970	AOOKRANFMNMVBY-UHFFFAOYSA-N	450.520	3.182	0	1	JGAF	
O=C(N[C@H]1CCCCNC1=O)c1ccc(CNC(=O)c2csc(Nc3ccccc3)n2)cc1	82081754	WEATYNOKXVPGHB-IBGZPJMESA-N	463.563	3.215	0	1	JGAF	
COc1ccc(CCNc2nc(N3CCCN(C)CC3)nc3cc(OC)c(OC)cc23)cc1OC	82128778	UFSKLPQYDATGNG-UHFFFAOYSA-N	481.597	3.461	0	1	JGAF	
COc1cc2nc(N3CCOCC3)nc(NCCc3cccc(OC)c3OC)c2cc1OC	82130821	JXLYNCRDBYCWNC-UHFFFAOYSA-N	454.527	3.155	0	1	JGAF	
CCCCNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	82197200	QWBZXEYWWFDAIF-LOSJGSFVSA-N	495.620	3.448	0	1	JGAF	
COc1ccccc1NC(=O)N[C@H]1CC[C@H](CCn2cc(-c3ccccc3OC)nn2)O[C@H]1CO	95599195	RQHBGYFBWJICEJ-YQOVMPOYSA-N	481.553	3.083	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)Cc1cccnc1	95702063	IINQSCAGDTZQOV-DFIYOIEZSA-N	496.633	3.044	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95867425	MYTMXMAZMZDXSF-HOOSLVGPSA-N	467.566	3.291	0	1	JGAF	
COc1cccc(NC(=O)C[C@@H]2CC[C@H]3[C@H](COc4ccc(NC(C)=O)cc4C(=O)N3C)O2)c1	95888371	SHORXKAHAPWGHI-RRPUWOKSSA-N	467.522	3.063	0	1	JGAF	
CO[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO	95898917	DYSXQKGXYVAXRN-GSHUGGBRSA-N	499.580	3.151	0	1	JGAF	
CN(C)S(=O)(=O)[C@@]12CC3C[C@@H](C1)[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@H](C3)C2	101102533	VJHGNFUYSRHHAB-UUFLZOHTSA-N	455.020	3.452	0	1	JGAF	
O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OC2CN(c3ccnc(F)c3)C2)c1	103271426	KUQPKFVKXRXCRU-UHFFFAOYSA-N	469.476	3.449	0	1	JGAF	
CCNS(=O)(=O)c1cccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)c1	115312441	IJPJPHZALKUXSX-UHFFFAOYSA-N	452.511	3.393	0	1	JGAF	
CC(=O)Nc1ccc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)C5CC5)C4)n[nH]c3=O)c(F)c2)cc1	118586770	KAUXUEOMLBGTCF-INIZCTEOSA-N	463.513	3.126	0	1	JGAF	
Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCCCCC(=O)NO	143262922	FVOWQWQEKSWILA-UHFFFAOYSA-N	495.359	3.117	0	1	JGAF	
C[C@H](N[P@@](=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1)C(=O)OCC(C)(C)C	169308409	QAEDVNYJZUIBKL-JCYUZIAUSA-N	490.501	3.222	0	1	JGAF	
CCNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)nc3c2C(=O)N(CC)CC(C)(C)O3)cc1	205356165	LAIQAHJWGIQXCQ-KDURUIRLSA-N	494.596	3.286	0	1	JGAF	
COc1ccc(CN2C[C@@H](C)[C@@H](c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)c(Cl)c1	205436414	YDFZIUUYKZFPCS-KDOFPFPSSA-N	457.962	3.209	0	1	JGAF	
CNc1nc(-c2nc3cc(C4=NNC(=O)C[C@@H]4C)ccc3n2Cc2ccccc2)cn2c(C)nnc12	220783224	DCXAWDGRFZGDMY-HNNXBMFYSA-N	479.548	3.400	0	1	JGAF	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C=C[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1	253848690	BAGRNOLJNGNKJI-GDHSQPOBSA-N	451.998	3.461	0	1	JGAF	
O=C(c1ccc2cc(Oc3ccc(S(=O)(=O)C(F)(F)F)cc3)ccc2n1)N1CCNCC1	584606263	REGLDXIVBNZLDY-UHFFFAOYSA-N	465.453	3.366	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(OC(C)C)cc3[nH]2)cc1	586940447	RRYXANSOGDBJTC-NRFANRHFSA-N	456.568	3.301	0	1	JGAF	
CCOC(=O)/C=C1/SCC(=O)N1C[C@@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587453058	PAIQVUCAUSPDBA-SESZGBECSA-N	465.527	3.318	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H]1OC(C)(C)O[C@@H]1CO[C@]21COC(C)(C)O1	587840256	XLJJGOGDVJUHGZ-VLJXKLQNSA-N	472.351	3.347	0	1	JGAF	
CNC(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4cccc(F)c4C(F)(F)F)CC3)c2C1	1772597211	UTIAPHQXHGWUPS-UHFFFAOYSA-N	453.440	3.285	0	1	JGAF	
CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1	1857588566	QSDBDMOJVLLAQV-OAHLLOKOSA-N	473.526	3.054	0	1	JGAF	
C[C@H]1C[C@@H](N)C2(CCN(c3nc(N)c(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)C1	1857608590	YASURKJIUFJZHZ-GXTWGEPZSA-N	468.549	3.271	0	1	JGAF	
CCCCCc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21	2356408880	RLNFNROPMJJITF-GXNGFTNHSA-N	476.610	3.209	0	1	JGAF	
C[C@@H]1CCCC[C@@H]1NC(=O)CN1C(=O)CSc2cc(S(=O)(=O)N3CCCCCC3)ccc21	8680512	XXZHHMOYJMVPKW-MJGOQNOKSA-N	479.668	3.385	0	3	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O	791423	RUWJPSRMKQLVJO-FVTFTPSCSA-N	475.655	3.403	0	1	JGAF	
COc1ccccc1C(=O)Nc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccccc12	9265353	FBTIPRUNPHYFFR-UHFFFAOYSA-N	457.490	3.446	0	1	JGAF	
CC(C)NCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21	13679215	MWGWLDJLENCVRQ-UHFFFAOYSA-N	465.377	3.439	0	1	JGAF	in-vivo
CC(=O)OC[C@]1(C)CCC[C@]2(COC(C)=O)C3=C(C[C@H](OC(=O)c4ccc(O)cc4)[C@H]12)C(=O)OC3	14781303	GRCAUCWQLNJYKG-DDOAZUFRSA-N	486.517	3.094	0	1	JGAF	biogenic
N=C(N)c1ccc2[nH]c(-c3cc([C@H](CC(=O)O)C(=O)O)cc(-c4ccccc4N)c3O)nc2c1	14957019	KLIWSPNZLMZLEF-AWEZNQCLSA-N	459.462	3.112	0	1	JGAF	
C[C@H](C(=O)NC1CCN(Cc2ccccc2)CC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O	15955238	OYWCMRLTNOLTBE-SONOPUAISA-N	499.615	3.373	0	1	JGAF	biogenic
CCOCc1c[nH]c(-c2ccc(OC[C@H](O)CNCCc3ccc(OC)c(OC)c3)cc2)n1	26015849	XHJOOCZRTHBEQS-OAQYLSRUSA-N	455.555	3.202	0	1	JGAF	
Cc1nn(Cc2cccc(OP(=O)(O)O)c2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12	28522608	SMDXSXGPYSEANZ-UHFFFAOYSA-N	477.417	3.243	0	1	JGAF	
COc1ccccc1CNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1	59083343	VKCKAMBPNXKGHL-QFIPXVFZSA-N	479.602	3.459	0	1	JGAF	
Cc1ccc(-c2nc(C(=O)N[C@H](CCCCNC(=O)OCc3ccccc3)C(N)=O)co2)cc1	82072472	VNYMMOGLAIAZKQ-HXUWFJFHSA-N	464.522	3.330	0	1	JGAF	
O=C(CCN1CCCCC1)N[C@H]1CC[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)O[C@H]1CO	95675354	QXXUXEAVRGHKMM-HKBOAZHASA-N	486.440	3.014	0	1	JGAF	
Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@@H](NC(=O)Nc2cccc(Cl)c2)[C@H](CO)O1	95675482	LEANCKNBHBEQEG-KURKYZTESA-N	465.938	3.187	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CCC(F)(F)F)[C@H](C)CO2	95687328	AKBYTIUDSKOAFY-QINHECLXSA-N	489.535	3.030	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(C(=O)C2CCC2)C[C@H]1C	95687506	XOYCUMRBFCIHGV-IEGUWTFLSA-N	488.629	3.349	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)Cc1ccccc1	95846746	IJMUFGMZKTZRQC-AXHZCLLHSA-N	465.594	3.387	0	1	JGAF	
CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95847300	DGSOXKKLHVIDDH-KCOOYEKVSA-N	492.661	3.231	0	1	JGAF	
COCCOc1cc2ncc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCOCC1	96910451	ZJTOGZMETAQOQK-UHFFFAOYSA-N	454.502	3.387	0	1	JGAF	
CC(C)COC(=O)N1CCC(n2ncc3c(Oc4ccc(S(C)(=O)=O)cc4)ncnc32)CC1	103259033	AQWSSQRBNHYWBP-UHFFFAOYSA-N	473.555	3.452	0	1	JGAF	
Cc1cccnc1-c1cc(N2CCC(C(=O)N3CC(S(=O)(=O)CC4CC4)C3)CC2)ncc1Cl	142320760	KVQJOXYYYNDLNJ-UHFFFAOYSA-N	489.041	3.357	0	1	JGAF	
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nccc(-c5ccccc5)n4)C[C@H]3C2)c1	167155669	ABKKOOXXHVYISB-NHCUHLMSSA-N	451.534	3.241	0	1	JGAF	
C[C@]12C=C[C@]3(O1)[C@H](C(=O)N(c1cccnc1)[C@H]3C(=O)NC1CCCCC1)[C@@H]2C(=O)Nc1ccccc1	169689345	TXMYXWWXHJQKGR-TZYZLUFDSA-N	486.572	3.214	0	1	JGAF	
COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(CCCO6)C5)cc4)C3)o2)cc1	169701421	FGJFPWDOUNOKFZ-UHFFFAOYSA-N	476.533	3.013	0	1	JGAF	
OCCNC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1	169706888	BKEWGDSMEXIHJD-UHFFFAOYSA-N	473.585	3.179	0	1	JGAF	
O=C(NCCCC[C@H]1C(=O)[C@H](C(=O)C2CC2)C(=O)N1Cc1ccc(F)cc1)c1ccc(Cl)nc1	169721345	WCJIQJKDKSZZDE-FPOVZHCZSA-N	485.943	3.350	0	1	JGAF	
O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)[C@H]1SCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1	195465699	DJOWGPKXRUOLPI-BTWHVUQGSA-N	491.462	3.113	0	1	JGAF	
CNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)nc2c1CCN2	221670841	VXGJVAWBHDWLJR-UHFFFAOYSA-N	450.499	3.317	0	1	JGAF	
NC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1cccc(C(F)(F)F)c1)[C@@H]23	474605268	GADYYAXJXDNYFW-ZRRCRCOKSA-N	473.561	3.225	0	1	JGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc(Cl)ncc3[nH]2)cc1	586932775	FLLYEHXYRBHBRS-UHFFFAOYSA-N	469.910	3.355	0	1	JGAF	
O=S(=O)(c1ccc2nc(-c3ccnc(Cl)c3Br)[nH]c2c1)N1CCOCC1	586979117	HAFAPJYPKHIMSD-UHFFFAOYSA-N	457.737	3.062	0	1	JGAF	
O=S(=O)(c1ccc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c2c1)N1CCOCC1	587116174	RHNKGULQFGZHGI-UHFFFAOYSA-N	491.289	3.427	0	1	JGAF	
CC(=O)N1CCC2(CC1)C[C@]1(CC(=O)c3cc(C)cc(N)c3O1)c1ccc(OCC(=O)O)cc1O2	587398977	JYIKYZJQUAPOHY-AREMUKBSSA-N	480.517	3.065	0	1	JGAF	
CCOC(=O)C[C@@]1(CCS(=O)(=O)c2ccc(C)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587450739	UPKBPTPKOUMCCI-NTKDMRAZSA-N	458.532	3.307	0	1	JGAF	
COc1cc2c3c(c1)O[C@@]1(C(=O)c4c(O)cc(O)cc4O[C@H]1c1ccc(O)c(OC)c1)[C@@H](C2)C3=O	587455250	KWMHTQKTMQAGCF-ZQNCRGTDSA-N	476.437	3.323	0	1	JGAF	
CN1C(=O)C[C@@H]2CN[C@](CN(CCO)Cc3ccccc3)(c3ccc4c(c3)CCO4)c3cccc1c32	963022888	HUTKWGKZQSEICD-WVXBCFDCSA-N	483.612	3.413	0	1	JGAF	
COc1cccc([C@@]2(c3ccc(C(C)(C)C)cc3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)n1	963215923	NYBUCGRKYIWPDJ-CZBREUMFSA-N	485.588	3.161	0	1	JGAF	
CNC(=O)[C@H](C)Oc1ccc(Br)cc1[C@@H]1N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963217952	BCWIUFZLSBTUKH-DKIOLRDMSA-N	484.350	3.199	0	1	JGAF	
COc1cc(F)c2c(c1)[C@@]1(CCOC(=N)N1)c1cc(NC(=O)c3cnc(OC)cn3)ccc1O2	1772580098	YYUFSNBIDOAJBK-HSZRJFAPSA-N	465.441	3.179	0	1	JGAF	
O=S(=O)(NC[C@]1(O)CCOc2ccc(Br)cc21)c1cccc(Br)c1	1857579139	HFXOFPAFZYUFIT-MRXNPFEDSA-N	477.174	3.160	0	1	JGAF	
Cc1c(C(=O)N2CC[C@]3(CCCN3Cc3ccccc3)C2)cnn1-c1nc(O)c2c(n1)CCC2	1857617462	GZSQJQHTWOREKO-AREMUKBSSA-N	458.566	3.046	0	1	JGAF	
C[C@@H]1C[C@@]23C[C@@H]4C(C)(C)[C@@]5(C[C@@]4(CN2C1=O)N(C)C3=O)C(=O)Nc1c5ccc2c1C=CC(C)(C)O2	2356716942	CCCBJAASKLBNPN-LUDOKFPBSA-N	475.589	3.329	0	1	JGAF	
C[C@@H](CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)C[C@H](O)[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O	2356813422	CGPYXOCZBMZIIR-YZWFDMICSA-N	466.659	3.446	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3S(=O)(=O)c1cccc(C)c1	13681410	OTDOBGJYCZOIBG-MIZPHKNDSA-N	456.564	3.064	0	1	JGAF	
O=C1C[C@@H](CN2CCN(CCCCC(=O)c3ccc(F)cc3)CC2)C(c2ccccc2)=NN1	28701601	HIVUNBLFDGOCBR-QFIPXVFZSA-N	450.558	3.337	0	1	JGAF	
O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccc(C(F)(F)F)cc4)cc3c2=O)cc1	29133792	VTTPLBXIWFSZRK-UHFFFAOYSA-N	482.418	3.487	0	1	JGAF	
CC(=O)NC[C@H]1CN(c2ccc3c(c2)N(C(=O)OCc2ccccc2)C[C@@H]2CCCN32)C(=O)O1	40567243	WJMJOILZXKPMSQ-SFTDATJTSA-N	464.522	3.274	0	1	JGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)C(C)C)CC3)s2)cc1	40956874	JTLSDSKNFBJVAB-HXUWFJFHSA-N	480.608	3.050	0	1	JGAF	
COc1ccc(CCNc2nc(NCCCN3CCCC3)ncc2C(=O)NCC(C)C)cc1OC	45301642	RJCJIFQZVVODKZ-UHFFFAOYSA-N	484.645	3.432	0	1	JGAF	
CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C(F)(F)F	53246872	SIWKCAPCEWZBPG-QFIPXVFZSA-N	460.408	3.497	0	1	JGAF	
CCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	82198827	QLBQARFSPIWZNL-RJGXRXQPSA-N	473.614	3.490	0	1	JGAF	
COc1ccccc1-c1nc2c(NC[C@H](O)CNC(=O)C3CCC3)c(Br)cnc2[nH]1	84617472	QKAVQJBBCRMGMX-ZDUSSCGKSA-N	474.359	3.085	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)c2ccccc2F)C[C@H]1C	95687924	DFCMSWJXCQWVKL-HOZJOUCCSA-N	485.556	3.431	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)Nc3ccccc3)cc2CC1=O	95755183	VPMPLFBICILMPX-STSQHVNTSA-N	454.571	3.041	0	1	JGAF	
CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H]1C	95794766	YIYNHBKARVHKQG-IXFSTUDKSA-N	488.629	3.493	0	1	JGAF	
CN1CCN(c2ccc(Nc3nc4cccc(-c5ccc(S(C)(=O)=O)cc5)n4n3)cc2)CC1	96169606	HMUQEJJWSZHJAA-UHFFFAOYSA-N	462.579	3.295	0	1	JGAF	
COc1cc(N2C[C@@H]3COC[C@@H](C2)N3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	101430142	LYHJDICGPZUYSN-HZPDHXFCSA-N	477.956	3.374	0	1	JGAF	
Cc1n[nH]c(C)c1-c1cccc(-c2cnc(N)c(C(=O)NC3[C@@H]4CC5C[C@@H]3CC(O)(C5)C4)n2)c1	101503493	HTGPODWEWOKZEB-IUTIJPMMSA-N	458.566	3.402	0	1	JGAF	
CC1CCN(Cc2ccc(COc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)cc2)CC1	118431966	JMNURPDSEDCSPG-HSZRJFAPSA-N	461.562	3.259	0	1	JGAF	
CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2Cc1nnnn1C	148019278	OCOQJIOGBCDBFR-PIUAGCHGSA-N	459.616	3.070	0	1	JGAF	
COc1ccc(S(=O)(=O)c2cc3cnc(Nc4ccc5[nH]ccc5c4)nc3n(C)c2=O)cc1	198723227	VAKARYFWENOUDM-UHFFFAOYSA-N	461.503	3.395	0	1	JGAF	
COC[C@@H](O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(CCCN)c3)nc2c1	219371692	OQWGMALEKOUCHV-NRFANRHFSA-N	492.580	3.005	0	1	JGAF	
COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1	219780381	YMLWKLWJEMXYSP-KRWDZBQOSA-N	475.864	3.238	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@]2(O)O[C@@]34C[C@H]2C(=O)[C@@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@@H]1c1ccoc1	253961069	URGZBBCARSDFSL-SMKZZEQLSA-N	484.545	3.492	0	1	JGAF	
CCCCC[C@@H](CC(=O)CCc1ccc(OS(C)(=O)=O)c(OC)c1)n1cc(C)c(O)nc1=O	299866933	WZPWOTSJCXQJFW-SFHVURJKSA-N	480.583	3.318	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4ccc(CO)cc4[nH]3)cccc12	586944684	XVOCBCYTEWKQEA-FQEVSTJZSA-N	481.622	3.423	0	1	JGAF	
O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(I)cnc2[nH]1	587203129	ODPQYKWSPOCAPJ-ZDUSSCGKSA-N	466.235	3.005	0	1	JGAF	
COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCc1nnnn1C	587756392	DIHCLNJCNZRGHJ-BIBXISHDSA-N	462.323	3.323	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(CC(=O)OC(C)(C)C)[C@H](C(=O)O)C2)N1	587772790	WVMOYVRIERBALI-PYDTXJQDSA-N	471.367	3.208	0	1	JGAF	
C[C@@H](N[C@H]1CCN(c2ccc(S(=O)(=O)NCC(=O)O)cc2)C1)c1cccc2ccccc12	1772612671	BDQQUJJPVUSJGA-MJGOQNOKSA-N	453.564	3.132	0	1	JGAF	
C=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1	1772614919	BVBYHZFYHHYRFB-UHFFFAOYSA-N	484.564	3.444	0	1	JGAF	
NC(=O)Cc1ccc(N=c2[nH]nc(-c3ccccc3OC[C@@H]3COCCO3)c3sccc23)c(F)c1	1857667902	NZPBVZAPPICUKF-INIZCTEOSA-N	494.548	3.485	0	1	JGAF	
COc1cc(C=CC(=O)OCCCCCCCCCCC(=O)OC[C@H](O)CO)ccc1O	2356427790	NANXZYAOTMXOQR-HXUWFJFHSA-N	452.544	3.365	0	1	JGAF	
OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@H](NCC2CCOCC2)C[C@H]1O	2356446023	VZHXCSODBHFPGG-FNAHDJPLSA-N	465.516	3.079	0	1	JGAF	
O=S(=O)(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCc2ccccc2C1)c1ccc(Cl)cc1	2356452294	LLAQWAVNTAWLJG-LSWJPFSZSA-N	460.043	3.387	0	1	JGAF	
COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(O[C@H]4CCOC4)c2)CS3)c1	43018051	FCIZPPJLBOLIRV-INIZCTEOSA-N	468.535	3.497	0	3	JGAF	
CCN(C(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1)C(C)C	13533734	MXVOFFJFKCZJSA-FQEVSTJZSA-N	489.569	3.167	0	1	JGAF	
O=C(c1ccc(Br)cc1)N1CCN(C(=O)C2CCN(c3ccncc3)CC2)CC1	13835775	IIIPAUHUADQDJI-UHFFFAOYSA-N	457.372	3.045	0	1	JGAF	
O=C(N[C@@H](Cc1ccccc1)C1=NO[C@H](C(=O)N2c3ccccc3C[C@H]2C(=O)O)C1)c1ccccc1	26672210	RJNGLKVOJREZLS-TUSQITKMSA-N	483.524	3.215	0	1	JGAF	
C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-c3cccnc3)nccc12	28827040	SRBILTJOWAUJHB-QGZVFWFLSA-N	461.547	3.160	0	1	JGAF	
CCN1C(NCc2cc(OC)c(OC)c(OC)c2)=N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@@H]1C	66136301	WNAPNRQBXVBFRO-USCONSEESA-N	455.555	3.413	0	1	JGAF	
COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(CCC(C)C)c12	72140920	GDZNMULGKOYBBZ-UHFFFAOYSA-N	457.506	3.395	0	1	JGAF	
O=C(Nc1nccc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)n1)c1ccc2ccccc2c1	73223477	VTSGFJSEVNWKKI-UHFFFAOYSA-N	452.518	3.242	0	1	JGAF	
COC(=O)Cn1c(=O)c(NCc2cc3ccccc3o2)c2n(c1=O)C[C@H](CC1CCCCC1)N2	82205547	OVTNAIKDUIUROD-SFHVURJKSA-N	466.538	3.306	0	1	JGAF	
Cc1cnc(NC(=O)c2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)s1	84653680	YWEDUCUAPALBPW-UHFFFAOYSA-N	474.590	3.463	0	1	JGAF	
CCOC(=O)[C@@H]1[C@@H](c2ccc(O)c(OC)c2)c2c(c3ccccc3oc2=O)O[C@]1(O)C(F)(F)F	95564000	IGUKRCIBRCOJRB-ZJBJCVSYSA-N	480.391	3.462	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CC1)CC31CCN(C(=O)c2ccncc2)CC1	95666592	YXEYSIKIEMWHPF-HSZRJFAPSA-N	488.588	3.042	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc2OC[C@H](C)NC[C@H]1C	95687373	CMLLQIMEAREFIZ-ZMPRRUGASA-N	496.029	3.234	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccccc1F)CC31CN(C(C)=O)C1	95865042	JVEVJDMGNYTTSH-NRFANRHFSA-N	466.513	3.007	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccncc1)CC31CCN(C(=O)CC2CC2)CC1	95868623	JPVAEGJDUDITHL-QHCPKHFHSA-N	488.588	3.421	0	1	JGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccccc2)O1)NCc1ccccc1Cl	95885040	YSPVRFADPQHAEU-SCDRESIJSA-N	458.986	3.156	0	1	JGAF	
Cc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)O)O[C@H]2CO3)cc1	95888271	REMFCGXSNZVJRU-LMNJBCLMSA-N	453.495	3.494	0	1	JGAF	
COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1	95888415	UEMGDHPMGQFWDS-HFSMHLIXSA-N	456.470	3.022	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21	95889294	WOGVLEJWNOONIW-WNYOCNMUSA-N	460.433	3.072	0	1	JGAF	
CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(C)c4)cc3C(=O)N2C)O1	95892464	WYPBPPMWJUYBBH-UZKOGDIHSA-N	466.538	3.156	0	1	JGAF	
COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc(C)c(NC2CCCCC2)n1	103248442	SXXQEQGWPMFNMQ-UHFFFAOYSA-N	474.631	3.363	0	1	JGAF	
Cc1nn(C2CCOCC2)c2sc(C(=O)Nc3ccc(N4C(=O)CN(C)C4=O)cc3)cc12	114714043	XJQBQOFNZLCGIC-UHFFFAOYSA-N	453.524	3.408	0	1	JGAF	
COc1nc(Cl)nc(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)n1	115988674	UIMWGOGFKWLVBM-TZMCWYRMSA-N	454.922	3.317	0	1	JGAF	
Cn1cc(-c2cccc(N3CCc4c(cc5n4CCCC5)C3=O)c2CO)cc(Nc2ccncn2)c1=O	116053693	SRTIXEOVRQSJJH-UHFFFAOYSA-N	496.571	3.419	0	1	JGAF	
CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(I)cnc2[nH]1	586935464	HXWQQHZXWNXUFH-CYBMUJFWSA-N	488.376	3.335	0	1	JGAF	
O=C(CCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)Nc1nnc(-c2ccncc2)s1	587023517	FLTLGIPTXPNERI-UHFFFAOYSA-N	482.469	3.341	0	1	JGAF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(S(C)(=O)=O)cc5[nH]4)nc3n2)cn1	587130948	RRTLHIDJURZBBM-UHFFFAOYSA-N	486.508	3.010	0	1	JGAF	
Cn1nc(-c2nc3cc(S(N)(=O)=O)ccc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21	587131026	VUZLMTZUSLEXAQ-UHFFFAOYSA-N	470.461	3.427	0	1	JGAF	
CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(S(=O)(=O)O)cc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C	587240059	QBXVAJZDDXGYFM-QTPGKHNVSA-N	451.545	3.365	0	1	JGAF	
CCCN1C(=O)N[C@]2(O)[C@]3(Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c3ccccc3[C@]12O	587341812	XTJPSDFXKPREJT-IXDWGBGWSA-N	490.487	3.068	0	1	JGAF	
NS(=O)(=O)c1ccc2c(c1)[C@@]1(CCO2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587369187	DQXOHDIWGXZZSK-FYYLOGMGSA-N	455.463	3.216	0	1	JGAF	
CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587450270	SKSWLKSTYTXWCV-QFQXNSOFSA-N	499.585	3.466	0	1	JGAF	
O=C(O)CCCNS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587610510	YAEAPEILMOKZKI-XUZZJYLKSA-N	483.498	3.238	0	1	JGAF	
COc1cccc(-n2c(N)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(O)nc2=O)c1	587759974	NIUFWCUIJJCBHU-MLCYQJTMSA-N	475.318	3.054	0	1	JGAF	
COc1cccc([C@]2(c3ccc(C(C)(C)C)cc3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)n1	963215934	NYBUCGRKYIWPDJ-YHGPEZAFSA-N	485.588	3.161	0	1	JGAF	
O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCS(=O)(=O)CC1	1772634234	YTWRGUWDYDANJN-UHFFFAOYSA-N	451.426	3.312	0	1	JGAF	
CCCCS(=O)(=O)Nc1cc(-c2ccc3c(c2)N(CCCn2cccn2)C(=O)CO3)cnc1OC	1857652159	ZHIFQZPMVOKZSY-UHFFFAOYSA-N	499.593	3.311	0	1	JGAF	
COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4CC(C)(C)C[C@@H]4[C@H](O)[C@@H](CO)[C@]23O)c(C)c1Cl	2356338713	CDZOUKIQVOWDFN-RMRNOSBKSA-N	468.974	3.065	0	1	JGAF	
CC(=O)O[C@@H]1C[C@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@@]2(CO)[C@@H]1[C@@](C)(C1CCCCC1)CC[C@H]2O	2356371025	WDCIDBGEIFXLRL-XALLFXMZSA-N	478.626	3.289	0	1	JGAF	
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](OS(=O)(=O)O)CC[C@]34C)[C@@]1(O)CC[C@H]2c1ccc(=O)oc1	2356467453	RNRSYDQILACYBK-XLMWRFLNSA-N	482.595	3.184	0	1	JGAF	
C[C@H](CCC[C@H](CO)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356501010	KMJVFJXNVQPDCP-ASMPHDDPSA-N	466.659	3.447	0	1	JGAF	
COc1cc2c(cc1OC(C)=O)C(=O)[C@H]1Cc3cc(OC)c(OC(C)=O)cc3[C@H]2[C@H]1COC(C)=O	2356684305	MPLRAUGZQHWRFR-JVFUWBCBSA-N	482.485	3.234	0	1	JGAF	
CC[C@H](C)C[C@H](C)C=C(C)[C@@H]1O[C@H](c2c(O)c([C@@H]3C[C@H](O)[C@H](O)[C@@H]3O)cn(C)c2=O)CC=C1C	2356698614	FKSBRAYYHPBCEM-KYSLBINESA-N	475.626	3.456	0	1	JGAF	
Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccnc2ccccc12)N1CCN(CCN(C)C)CC1	95598754	OXYSMUWKWWOYRT-AREMUKBSSA-N	470.625	3.096	0	3	JGAF	
CC(C)(C)c1ccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3N)N(C(=O)c3cnccn3)C2)cc1	792092	QLKIOHXRLDAPDK-DHLKQENFSA-N	487.604	3.473	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCCO	4152576	PLSIDIJAQQHHIZ-QUCCMNQESA-N	463.328	3.057	0	1	JGAF	
CC1=C(C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@]23[C@H](O)/C=C\[C@@](C)(O)C[C@H](C)C/C=C/[C@H]3[C@@H]1O	13431092	UMHVFKLUODBPSC-RXHIBSETSA-N	451.607	3.311	0	1	JGAF	in-man
O=C(Cn1c(-c2ccccc2)c(Cl)nc(NCCc2ccccc2)c1=O)NCC1CCNCC1	13526910	SRGBWECSJYBARW-UHFFFAOYSA-N	480.012	3.334	0	1	JGAF	
Cn1c(C(=O)N2CCC[C@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)cc2sccc21	20382878	ZUAIRJBVGAUNSI-IBGZPJMESA-N	494.617	3.165	0	1	JGAF	
CC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)NCCN1CCOCC1	20503969	APFNJUODZPGITP-ROUUACIJSA-N	470.536	3.424	0	1	JGAF	biogenic
CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccccc1	27102091	QDIFXVWJRNFSAW-DHIUTWEWSA-N	481.593	3.150	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(Cc4nc(-c5cccc(Cl)c5)no4)c3)nc2n(CCC)c1=O	28564246	FZKRWJLOBPSPCD-UHFFFAOYSA-N	494.943	3.322	0	1	JGAF	
C[C@@H](N)CCCC[C@@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCCC1	29568840	BWXYFPYACHVHRX-DENIHFKCSA-N	474.671	3.473	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C=C[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1	34224127	BAGRNOLJNGNKJI-NOGMDXJMSA-N	451.998	3.461	0	1	JGAF	
O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccccc1Cl	34801559	PHUZRHFDAGBSJI-FQEVSTJZSA-N	476.982	3.418	0	1	JGAF	
CCCC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@@H]4O[C@@H](C[C@@](C)(O)[C@H](OC)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	40917815	IPJWOGNRRLDDDL-QMPJCHAXSA-N	452.588	3.400	0	1	JGAF	
COc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Sc2ccccc2C)CC1	40938372	HSUOPCFWQHAIAM-NRFANRHFSA-N	492.645	3.463	0	1	JGAF	
C[C@H](NC(=O)[C@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1)C(=O)NC(C)(C)C	66076389	OYTNNYIHIBVMNU-AFMDSPMNSA-N	451.567	3.430	0	1	JGAF	
COc1c(N2CC[C@@H]([C@@H](N)c3ncco3)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12	71296194	LYVDLCJLCOFXJA-MEBBXXQBSA-N	471.514	3.314	0	1	JGAF	
O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)COCc4ccccc4)CC3)c(F)cc2c1=O	73161376	ACXDPGKROMMOCN-UHFFFAOYSA-N	479.508	3.039	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1	82192778	MFLDAVJNCBKEBJ-DZENZEAASA-N	482.577	3.481	0	1	JGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2ccco2)C1	82213619	ZNADSJIHNOAYER-XPWALMASSA-N	481.593	3.114	0	1	JGAF	
CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3Cl)c2)cnc1N	95574249	WLWNPIXCZPZWEA-UHFFFAOYSA-N	470.313	3.332	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC1CCCCC1)O2	95699353	HFDQWPVXCVDKRO-XYDUAPFBSA-N	458.603	3.309	0	1	JGAF	
O=C(C[C@H]1C=C[C@@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95868137	LCLLWPCHCVVJRT-UBFVSLLYSA-N	457.530	3.121	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CN(C(=O)NC2CCCC2)C1	95868836	MMYWBOCLMPAOQV-QFIPXVFZSA-N	452.599	3.152	0	1	JGAF	
COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95891915	YSSOTBOETUWHJY-JJXUHFIVSA-N	474.460	3.161	0	1	JGAF	
O=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO	95906475	KGEILZHIFGEFND-GBESFXJTSA-N	497.518	3.179	0	1	JGAF	
Cc1cc(-n2cccn2)nc(N2CCC3(CCN[C@H](Cc4c[nH]c5ccccc45)C3=O)CC2)n1	96173212	KRWTWICUJYDSQV-JOCHJYFZSA-N	455.566	3.212	0	1	JGAF	
O=C(NC1CN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(F)cc4)c3)C2)C1)c1cscn1	113206750	VMXTXFBMQOUPJT-UHFFFAOYSA-N	475.549	3.165	0	1	JGAF	
CCOC(=O)[C@@H]1CCCN(Cc2cn([C@@H]3CCCC[C@H]3OC(=O)COc3ccccc3)nn2)C1	142168016	ACASHFYRPDRJGM-UEVCKROQSA-N	470.570	3.159	0	1	JGAF	
COc1cc(OCCO)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCO)c4)nc3c2)c1	169106682	WZVMTTDSYPYCEV-UHFFFAOYSA-N	475.549	3.413	0	1	JGAF	
O=c1cc(-c2nc(NC3CCOCC3)ncc2F)ccn1[C@@H](CO)c1ccc(Cl)c(F)c1	214093313	DPDCDSABMSZBTE-IBGZPJMESA-N	462.884	3.410	0	1	JGAF	
OC[C@H](O)CN1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1	226045268	XNZPQMPPWBIHQI-HXUWFJFHSA-N	458.566	3.165	0	1	JGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1[C@H](C)CC	299881021	NFXBOCCRUMWNSX-HUVFLSCGSA-N	486.657	3.283	0	1	JGAF	
Cc1cc(F)c2[nH]c([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2c1	587040732	PDVLGNXRKPQMEE-DBSRCYSRSA-N	476.622	3.023	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(C[C@](O)(c3nc(C)cs3)C(F)(F)F)[nH]c2c1	587094148	LDTGEYVRGUENBX-KRWDZBQOSA-N	462.519	3.351	0	1	JGAF	
CC1=C(c2ccc3nc([C@H](N)Cc4ccc(I)cc4)[nH]c3c2)NNC(=O)C1	587185968	PTRCQLLWKDMFKQ-OAHLLOKOSA-N	473.318	3.166	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/C(=O)O)(c2ccc3c(c2)NC(=O)CO3)N1	587799565	XYTPVECSXSVTOP-PRUJRFATSA-N	461.287	3.338	0	1	JGAF	
Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(NCCN3CCOCC3)nc21	653795851	XPLKLAPSYBBNLV-UHFFFAOYSA-N	450.326	3.172	0	1	JGAF	
CCNC(=O)c1c(C)sc2nc(Cn3nc(C(F)(F)F)cc3OCC(C)C)cc(=O)n12	653846549	OEDOJMYEKVJGER-UHFFFAOYSA-N	457.478	3.113	0	1	JGAF	
CCOC(=O)[C@@]1(CC(=O)c2c(C)nn(CC)c2C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962991498	JPFRGPYSRNETEP-QRQCRPRQSA-N	483.899	3.082	0	1	JGAF	
CCOc1cc([C@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)ccc1OCC(=O)N(CC)CC	963035209	WPXOOAIZUCAZCX-HFJWLAOPSA-N	451.567	3.475	0	1	JGAF	
O[C@@H]1CCCCCCCN=C2N=c3c(c(-c4ccc(N5CCOCC5)cc4)cn3CCCC1)=CN2	1772624822	UYSWRVPXWRGZTG-XMMPIXPASA-N	477.653	3.194	0	1	JGAF	
COc1ccc(S(=O)(=O)Nc2ccc(N[C@@H](CCC(=O)O)C(=O)O)c3ccccc23)cc1	1857547873	GQLODGDHXUBZRU-FQEVSTJZSA-N	458.492	3.379	0	1	JGAF	
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356461501	IYHVRAMISWFIRU-WRDBPHBTSA-N	462.583	3.427	0	1	JGAF	
CN1CCC(N[C@@H]2CC(C)(C)[C@@H]3C[C@](C)(O)CC[C@@]32CCC(=O)NCc2cccnc2)CC1	2356479406	OKCMIWFKSFLJRA-VBWPBTNGSA-N	456.675	3.498	0	1	JGAF	
C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@H]2C=C[C@H]3[N@]1[C@@]3(O)[C@@H]2[C@@H]1C[C@H]2C=C[C@@H]3CCC[C@@]34[C@@H](O)C[C@H]2[C@H]4N1	2356771035	OHANECYVGVCSSO-IWFFWJNTSA-N	472.629	3.244	0	1	JGAF	
COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCC(C(N)=O)CC3)[C@@H]2c2ccc(F)cc2)cc1	4078689	VYDAEZRARBZIHC-GMAHTHKFSA-N	453.514	3.043	0	3	JGAF	
O=C(N[C@@H]1CCCCNC1=O)c1ccc2c(c1)[C@@H](NC[C@@H]1CCCO1)CC1(CCCCC1)O2	789159	ZXFNBSGQHXXPEZ-NNWRFLSQSA-N	455.599	3.380	0	1	JGAF	
C[C@@H](c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1)N1CCN(C2CCNCC2)C[C@H]1C	22924609	KSVDOWBNBPBIBU-MOPGFXCFSA-N	471.623	3.067	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1	36411206	OBHZOKPGFQXCPV-UHFFFAOYSA-N	472.571	3.030	0	1	JGAF	
COc1cc(N[C@@H](C)CCCN2C(=O)CN(C(=O)[C@@H](N)CCSC)C2(C)C)c2ncccc2c1	40421494	FKPNICCVGFGENE-PXNSSMCTSA-N	487.670	3.311	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)CC[C@@H](N[C@H]2CCOC[C@@H]2F)C1	66139838	PRUKKTLZRBLYOU-OZMZTIRQSA-N	453.599	3.118	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O	82197813	CZGIHXSIXLCQQO-XPGKHFPBSA-N	494.632	3.276	0	1	JGAF	
C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(F)c2)n1	84712536	SUDSCXOENFMJHQ-UHFFFAOYSA-N	461.457	3.373	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCCCC1)CC31CN(C(=O)NC(C)C)C1	95666478	URXDFXCLXLALOX-OAQYLSRUSA-N	468.598	3.304	0	1	JGAF	
CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]1C	95687488	JUUMRWFYEIYVNC-IMWIBFENSA-N	475.630	3.268	0	1	JGAF	
COc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN[C@@H](C)CO3)c1	95688082	BCQFWAVPJHOPPW-DGGJZMOXSA-N	470.570	3.433	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccncc1	95699725	UUKRRDUZPZRNGK-KHCICDEESA-N	499.633	3.190	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)CC1CC1	95701149	KQHBUOPQWHUOND-BSRJHKFKSA-N	476.639	3.281	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95701311	JGCJXAFJFRIGQK-HMFYCAOWSA-N	479.643	3.072	0	1	JGAF	
Cc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)N(C3CC3)C(=O)[C@H]24)c1	101201541	GIZBEHHNMJHKBD-JEHOMAFESA-N	477.605	3.187	0	1	JGAF	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(OCC(=O)N2CCCCC2)c1	103206881	FRKBAVRTKLUQEL-QHCPKHFHSA-N	456.539	3.049	0	1	JGAF	
CC[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1-c1ccc(N)nc1	220871138	CZJLIZXNFWMSRU-NSHDSACASA-N	472.340	3.187	0	1	JGAF	
CCOC(=O)Cn1cc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1	225115952	BPZFOVKEALLNAO-UHFFFAOYSA-N	450.518	3.074	0	1	JGAF	
CO[C@H]1CCCN(c2ncc(F)c(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)C1	261177037	VCWWBGLOCGZJCR-ORYQWCPZSA-N	457.550	3.086	0	1	JGAF	
C[C@@H]1[C@H](NC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cnccn2)C[C@H]2C[C@H]1C2(C)C	299887488	YYEWZHYGDPLPOY-LMBKPKRSSA-N	462.594	3.463	0	1	JGAF	
CCCS(=O)(=O)N1CCC(c2nc3c(Br)cnc(Br)c3[nH]2)CC1	586952782	NLVRHACRPQGRON-UHFFFAOYSA-N	466.199	3.402	0	1	JGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc(CS(=O)(=O)NC3CCC(C)CC3)[nH]c2c1	586952856	MQXBCSWRPNJDAP-UHFFFAOYSA-N	492.623	3.370	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587607175	GMTHVHPTLBSUNU-BWKNWUBXSA-N	462.410	3.110	0	1	JGAF	
Cc1nn(C)c(C)c1[C@]1(CN2CCOCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587759828	VYOPNHIMUNIKAT-YEJXKQKISA-N	451.384	3.049	0	1	JGAF	
COc1ccc(S(=O)(=O)NCCc2cccc3ccc(F)cc23)cc1N1CCN(C)CC1	653741259	WVXDESJJQIZWPT-UHFFFAOYSA-N	457.571	3.260	0	1	JGAF	
CN1N/C(=C/C(=O)Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2C1=O	957747930	HABKFQXKIOOEIG-HAVVHWLPSA-N	491.592	3.309	0	1	JGAF	
Nc1cnc(-n2c([C@@H](Nc3ncnc(N)c3Cl)C3CC3)nc3cccc(Cl)c3c2=O)cn1	1772637570	HRDYKVBSUPYTEE-INIZCTEOSA-N	470.324	3.000	0	1	JGAF	
O=C(Nc1ccc(SC(F)(F)F)nc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1	1772654893	GQWSJNRNYASGKA-OAHLLOKOSA-N	462.457	3.369	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cn1cc(C(F)(F)F)nc1C	1857589826	ZDCBSMGNORWPAE-UHFFFAOYSA-N	485.470	3.493	0	1	JGAF	
OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@@H](NCc2ccccc2Cl)C[C@H]1O	2356305603	PXFZEYALLZDMLY-HIGZBPRKSA-N	453.970	3.399	0	1	JGAF	
CC(=O)O[C@@H]1[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C)CCCC(CO)=C3C2)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O	2356331910	VOZNBQLIGQEEPQ-ZXVROGCKSA-N	496.597	3.212	0	1	JGAF	
COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(c32)O[C@H](c2cc(O)c(OC)c(O)c2)[C@H](O)C4)ccc1O	2356594739	GWDMTADRTCKKKV-XMFXQIMHSA-N	496.468	3.004	0	1	JGAF	
CC1=CCC[C@@]2(C)CC[C@@H](C(C)(C)O[C@H]3O[C@H](COC(=O)CC(C)C)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]12	2356596376	HFJKFNGFKCNMEQ-KJAOPDKLSA-N	468.631	3.341	0	1	JGAF	
CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@H]4[C@H](CC[C@]23C)[C@@]2(C)[C@@H](O)C[C@H](O)C[C@@H]2C[C@H]4O)C1	2356739002	SDKCDRJQTROCMC-RELBKFNFSA-N	476.654	3.208	0	1	JGAF	
COc1ccc(N(CC(=O)Nc2cc(C(=O)O)ccc2C)S(=O)(=O)c2c(C)noc2C)cc1	4143624	MXIMFLCUGXAONX-UHFFFAOYSA-N	473.507	3.141	0	3	JGAF	
COc1ccc([C@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)NCc4c(C)nn(C)c4C)=C(Cl)C3=N2)cc1	104009852	NPRAELSKIOHIIU-SJORKVTESA-N	496.921	3.407	0	3	JGAF	
O=C1Nc2ccc(-c3ccccc3)cc2C(=O)N2C[C@@H](NS(=O)(=O)c3ccc(F)cc3)C[C@@H]12	8297065	XWJDBXVZPWQCFR-AVRDEDQJSA-N	465.506	3.006	0	1	JGAF	biogenic
Cc1nc(N2CCC(N(CC3CC3)C[C@@H]3CCCO3)CC2)nc2cc(S(C)(=O)=O)ccc12	12056845	GJYWQIRSSUVMJO-FQEVSTJZSA-N	458.628	3.202	0	1	JGAF	
CN(CCc1ccc(Cl)c(Cl)c1)CCN(C)CCN(C)CCN(C)CCN1CCCC1	22936566	PLIJZOIPUXTBOX-UHFFFAOYSA-N	472.549	3.359	0	1	JGAF	
CN(C)S(=O)(=O)C12CC3C[C@@H](C1)C(NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@H](C3)C2	28883404	VJHGNFUYSRHHAB-YMSKBKNJSA-N	455.020	3.452	0	1	JGAF	
CCOc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N([C@H](C)CC)[C@@H](C(=O)NC4CCCCC4)[C@]34C=C[C@H]2O4)cc1	36066325	CXJJGYOUJQKEMP-OXEVISJISA-N	495.620	3.422	0	1	JGAF	
CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@]2(CCc3ccccc3O2)C1	38157271	UMYPPGBOOAJIKE-LXFBAYGMSA-N	474.605	3.319	0	1	JGAF	
O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2ccnc2)c2cc(F)ccc12	42989845	BJMTXIZQCDGXRJ-UHFFFAOYSA-N	454.465	3.442	0	1	JGAF	
CC(C)N(Cc1cn(Cc2ccc(F)cc2)nn1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	64416982	WGUWABKUIAWJHS-DEOSSOPVSA-N	485.514	3.134	0	1	JGAF	
COCCN1CC[C@H](C)Nc2cc(ccc2C(N)=O)-n2c(c(C)c3c2CC(C)(C)CC3=O)CC1=O	71410971	ZIFZVWAUDONUKF-INIZCTEOSA-N	480.609	3.261	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCc2cn(nn2)CCCC1=O	95860625	ATJIIPBEGAKQFE-HYFFOGBASA-N	498.455	3.241	0	1	JGAF	
C[C@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1	95901670	ISBRQPNQXSURAN-DWEXDDMVSA-N	494.588	3.314	0	1	JGAF	
CC(=O)N1CCC(Nc2ncc(C(=O)NC3[C@H]4CC5C[C@H]3CC(O)(C5)C4)c(C3CCCC3)n2)CC1	101585344	RKZHFFSUFNRVLK-XHBXXDGWSA-N	481.641	3.226	0	1	JGAF	
CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	169692938	XGZZHZMWIXFATA-ZCDMFEHGSA-N	476.573	3.090	0	1	JGAF	
Cc1c(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)cnn1C	223545880	OPWJOSHVFLEUHZ-HXUWFJFHSA-N	454.893	3.465	0	1	JGAF	
CCCCC/C=C\C/C=C\C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	231931142	YEESKJGWJFYOOK-VQEFGJMLSA-N	496.670	3.427	0	1	JGAF	
C[C@H]1CN(CCc2ccccc2)[C@H]2C[C@H](NC(=O)CCCNC(=N)N)C[C@@]1(c1cccc(O)c1)C2	261193320	ZZQYXVBHUCVXMF-SVLHTNQCSA-N	477.653	3.125	0	1	JGAF	
CCOCCS(=O)(=O)Oc1ccc(C)cc1-c1cc(-c2ccccc2)n(CCN[C@@H]2CCNC2)n1	299854799	AJUGDPYWQNYSMK-JOCHJYFZSA-N	498.649	3.222	0	1	JGAF	
COc1ccccc1N1CCN(C(=O)[C@H]2CC[C@H](Cn3c(O)nc4ccccc4c3=O)CC2)CC1	299859869	ILJJEYADCHLZMR-MXVIHJGJSA-N	476.577	3.266	0	1	JGAF	
COc1ccc(Cc2nc3ccc(F)c(Br)c3[nH]2)cc1S(=O)(=O)N1CCOCC1	586956749	GWGZJJXYBMSLAU-UHFFFAOYSA-N	484.347	3.085	0	1	JGAF	
O=C(O)CCNC(=O)C1=C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2O1	587570119	ICARGBRHZXRKIW-BKMJKUGQSA-N	473.437	3.117	0	1	JGAF	
O=C(N[C@@H](CO)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)OCc1ccccc1	587655686	FNSGVYFKORNNPU-NRFANRHFSA-N	479.439	3.269	0	1	JGAF	
Cn1c(SCCCN2C[C@@H]3[C@H](CCN3c3c(F)cccc3F)C2)nnc1-c1cnccn1	653740493	XDPJGUWWXSDVTP-DNVCBOLYSA-N	457.554	3.243	0	1	JGAF	
CN1C(=O)C[C@@H]2CN[C@@](CN(CCO)Cc3ccccc3)(c3ccc4c(c3)CCO4)c3cccc1c32	963022868	HUTKWGKZQSEICD-DJUQAAIZSA-N	483.612	3.413	0	1	JGAF	
COC(=O)C[C@@]1(c2cccc(OC)c2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963150178	QTIDUAJBTRCGBO-KSFYIVLOSA-N	462.524	3.205	0	1	JGAF	
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3ccc(Cl)cc3)n2)[C@H]1NC(C)=O	1857555361	IMJHUAAVXDYDNG-QKNQBKEWSA-N	476.961	3.341	0	1	JGAF	
CCCCCCN(C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F)c1nc(O)ncc1F	1857757604	RTOZWZYPWXCBQK-OAQYLSRUSA-N	450.465	3.166	0	1	JGAF	
CC(=CCC[C@H](O)CCCC1=CCN(CC(=O)O)C1=O)CCC[C@H](C)C[C@@]1(O)C=C(C)C(=O)O1	2356794322	HVWYKZQPWFDORW-NHZRIVAWSA-N	477.598	3.486	0	1	JGAF	
COC(=O)C1CCN(C(=O)[C@@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(-c3ccc(C(C)(C)C)cc3)nn2)CC1	2356838158	LQSDWDCZZHWUNQ-QPTUXGOLSA-N	493.652	3.365	0	1	JGAF	
CCCOc1ccc([C@@H]2CN3C(=O)CN(CCO)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OCC	2133483	MKAZWVQWIVARJP-WTYVLRPYSA-N	491.588	3.379	0	1	JGAF	biogenic
NCc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(Cc4ccccc4)cc3)C2=O)c1	13588677	YKEFXOUCALTBMO-AREMUKBSSA-N	484.600	3.486	0	1	JGAF	
COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)c1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cc1	28712791	BYUDCBPZRQGZTK-NRFANRHFSA-N	450.539	3.280	0	1	JGAF	
CO/C=C(/C(=O)OC)c1cc(Cl)ccc1Cn1cc(S(=O)(=O)c2ccc(C)cc2)nn1	28822344	BCULZWSHWHZAKM-CPNJWEJPSA-N	461.927	3.281	0	1	JGAF	
Cc1nn(Cc2ccccc2)c(=O)c2nc(C)n3nc(-c4ccc(S(C)(=O)=O)cc4)cc3c12	36476532	AVENPFACFPQQJJ-UHFFFAOYSA-N	459.531	3.175	0	1	JGAF	
COc1ccc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)cc1	40934270	FMLPBXPSIJPCHY-UHFFFAOYSA-N	471.517	3.449	0	1	JGAF	
O=C(NCc1ccc(-c2ccsc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1	71340576	NKWXCGAGOWWEKI-DNVJHFABSA-N	450.560	3.117	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)c2cccnc2SC)C1	82199510	RHIUMPGTXPGDSZ-CTNGQTDRSA-N	457.596	3.399	0	1	JGAF	
CC(=O)N1CCN(c2nc(NC[C@@H](C)c3ccc(Cl)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1	84605331	HZUJINQLAALSOQ-MRXNPFEDSA-N	471.005	3.378	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95689793	AWPMFDCDNKJCST-KCYKTTMJSA-N	485.556	3.431	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95701307	JGCJXAFJFRIGQK-JBYIUTFZSA-N	479.643	3.072	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)Cc1cncnc1	95711184	MXSDWDUFEFSQDV-QZTZHPFYSA-N	479.556	3.030	0	1	JGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(cccc3N(C)C)C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95857615	VOLWMNYWHGFNTD-IXFSTUDKSA-N	484.597	3.145	0	1	JGAF	
COCC(=O)N1CC2(CN(Cc3ccc(Cl)cc3)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO	95867682	BZEIZDCGDFUHRQ-NRFANRHFSA-N	469.969	3.106	0	1	JGAF	
O=C(NCC[C@@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccc(F)cc1	95904627	SMCSLAAODNPEPX-HQRMLTQVSA-N	466.460	3.346	0	1	JGAF	
OC[C@@H]1CCCCN1c1ncc(Br)c(OC2CN(c3ccc4ccccc4n3)C2)n1	96168769	HRJWEZYGXJHHDX-INIZCTEOSA-N	470.371	3.406	0	1	JGAF	
CN1CCN(c2ccc(Nc3nc4c(NCc5cccc(S(C)(=O)=O)c5)cccn4n3)cc2)CC1	96169682	IQTQJDVGTXZLPL-UHFFFAOYSA-N	491.621	3.240	0	1	JGAF	
O=C(O)COC/C=C\C[C@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H]2C[C@]1(c1ccc(F)cc1)CO2	100757548	OJCXSLRBKTUEHO-HZHINYBOSA-N	493.528	3.016	0	1	JGAF	
COC(=O)[C@H](CCSC)NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O	103224791	OSGFKEPKUCFMAG-SDTVSMOJSA-N	465.568	3.060	0	1	JGAF	
C[C@@H]1C[C@@H]1C(=O)Nc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1	113090554	VXAFCTCYCJJFOM-QOEFQVSFSA-N	463.513	3.154	0	1	JGAF	
Cn1c(N2CCO[C@@H](c3ccc(N4CCCCC4=O)cc3)C2)nc(-c2ccncc2F)cc1=O	113092007	AWKJTCQYWUCCMC-JOCHJYFZSA-N	463.513	3.076	0	1	JGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5CC[C@@H](CC4=O)N5)cn3)nc2n1C1CCCC1	118582195	PBGMYLLXSOFMTR-ZWKOTPCHSA-N	488.596	3.244	0	1	JGAF	
Cc1ccc(-n2nc(C3CCN([C@H]4CCCOC4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1	204756091	CYLLNXOBLUMZPS-FQEVSTJZSA-N	486.580	3.229	0	1	JGAF	
N#Cc1cccc([C@H](CN2CCC2)N2CCN(c3ncnc(N)c3-c3ccc(F)cc3)CC2)c1	219308699	FGSYDQKNMXHRKZ-QHCPKHFHSA-N	457.557	3.306	0	1	JGAF	
CC(=O)O[C@@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)[C@H]12	253667693	RAMUXFACRQWRIT-QIHOXZLRSA-N	479.621	3.108	0	1	JGAF	
COC(=O)c1cc(Cl)c2[nH]c(CNS(=O)(=O)c3ccc(Br)s3)nc2c1	586942908	QZOJSYYGZTUAMP-UHFFFAOYSA-N	464.750	3.305	0	1	JGAF	
COc1cc(Br)c([C@@H](N)c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)cc1OC	586976538	VTOLMHRHDOPNHH-LJQANCHMSA-N	472.343	3.146	0	1	JGAF	
CC[C@@H](C)n1ncc(I)c1-c1nc2cc(S(=O)(=O)N(C)C)ccc2[nH]1	587181004	KZFXAEJNUSSZOR-SNVBAGLBSA-N	473.340	3.252	0	1	JGAF	
COc1cc([C@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4OC)ccc3O[C@@H]2CO)ccc1O	653890229	CYDDBSYUEBEEFA-ZJSXRUAMSA-N	494.452	3.467	0	1	JGAF	
CC(C)(CC(=O)O)CC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(C=Cc4ccccc4)cc3C(=O)N2C1	2356341323	LODYMHUZKDXWBV-UGKGYDQZSA-N	475.545	3.399	0	1	JGAF	
CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@@]12C	15935638	XVWUEGZUYMLQTB-OKFYXZINSA-N	454.454	3.304	0	3	JGAF	
O=C(NCCc1ccc(F)cc1)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1	791401	MEXZWWQIDRMAFB-GMAHTHKFSA-N	454.546	3.155	0	1	JGAF	
CCS(=O)(=O)N1CC(=O)N(c2cc(Cl)ccc2C)[C@@](C)(C(=O)NC2CCCCCC2)C1	8590615	XYVPWWOIJHGWKD-JOCHJYFZSA-N	470.035	3.244	0	1	JGAF	
COC(=O)NC(=O)C[C@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cc(OC)ccc21	13601319	RNNOFCWJKUTPNQ-MRXNPFEDSA-N	493.285	3.136	0	1	JGAF	
COc1cc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1	28957734	DFPFGNMGVBBRMH-HXUWFJFHSA-N	452.960	3.217	0	1	JGAF	
CC[C@@H](C)CCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)(O)OC[C@H](O)CO	38564713	DIGHTWUQPWHBPG-AQNXPRMDSA-N	470.540	3.324	0	1	JGAF	in-vitro
COC=C1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(C(F)(F)F)nn3C)cc2)CC1	40860750	RFYKNVTVNCTJFS-UHFFFAOYSA-N	458.462	3.006	0	1	JGAF	
NS(=O)(=O)Cc1cccc(-c2ccnc3ccc(-c4cccc(S(N)(=O)=O)c4)cc23)c1	45190248	CDSMJFCHHWMWJQ-UHFFFAOYSA-N	453.545	3.005	0	1	JGAF	
CC(C)[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1cc2ccccc2[nH]1	72138175	LPNLGPZYTTUDSO-XMMPIXPASA-N	459.594	3.351	0	1	JGAF	
CS(=O)(=O)n1c(CN2C(=O)[C@@]3(NC(=O)c4ccccc4N3)c3ccccc32)cc2cc(F)ccc21	95591033	WUTCINRVQPBOAW-VWLOTQADSA-N	490.516	3.143	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccn1)C[C@H](C)[C@H](OC)CN(C)C2=O	95688335	HPGQIGUDQFUDBC-YZZKKUAISA-N	482.581	3.077	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccnc2)Oc2ncc(C3=CCCCC3)cc2C1=O	95729688	YLSYGUYZVMKXCN-IMWIBFENSA-N	478.593	3.426	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C)CC31CCN(C(=O)Nc2c(C)noc2C)CC1	95868616	XPFALIQJCJQKPN-IBGZPJMESA-N	453.543	3.326	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccccc3)O[C@@H]1CO2	95888322	DTLWBLCPERRRIN-UNWVZKJWSA-N	465.550	3.122	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1	95899434	QASCAURSKJYGLB-RIPRBREISA-N	450.535	3.126	0	1	JGAF	
CC(C)[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)[C@@H]3CC[C@@]12C	100829771	IXVMHGVQKLDRKH-COQURVHZSA-N	480.686	3.390	0	1	JGAF	endogenous,in-man
O=C(O[C@@H]1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1ccc([125I])cc1	101463706	MHBGDNWDRYOZPX-RLYXOUGFSA-N	461.316	3.165	0	1	JGAF	
Nc1ccccc1S(=O)(=O)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1	103261650	VEHSZTVWBQTWGH-UHFFFAOYSA-N	483.434	3.092	0	1	JGAF	
NC(=O)n1cc(CC(=O)N2[C@H](C(=O)NCc3ccc(Cl)s3)C[C@H]3C[C@@H]32)c2ccccc21	205036018	NRDXWTQVZYRICP-UUWFMWQGSA-N	456.955	3.131	0	1	JGAF	
C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1ccc(N)nc1	220868321	INFYRHWEYYBOMD-ZETCQYMHSA-N	492.758	3.451	0	1	JGAF	
CNC(=O)Cn1cnc2ccc(-c3cccc(OC[C@H](O)CN4CCc5ccccc5C4)c3)cc21	220905507	FFORRFIFSFUQDD-XMMPIXPASA-N	470.573	3.247	0	1	JGAF	
C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2cccc(OCC(F)(F)F)c2)no1	221671509	QSGYHXIUNUAHLH-YWPYICTPSA-N	494.430	3.347	0	1	JGAF	
COC[C@@H](C)N[C@H]1CC[C@H](Nc2cc(-c3ccc(F)c(NCC(CO)CO)n3)c(Cl)cn2)CC1	261114376	IOKCSWCTTWDXNS-KBAYOESNSA-N	496.027	3.296	0	1	JGAF	
CS(=O)(=O)Nc1ccc(CN2CCC(CNC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1	299832177	SJXORPCVAWIOQY-UHFFFAOYSA-N	496.633	3.437	0	1	JGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cncc(Cl)c3[nH]2)c1	586944348	SYGJHKQMUVGYFU-UHFFFAOYSA-N	468.366	3.223	0	1	JGAF	
CCn1cc([C@]2(CN3CCOCC3)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1	587756076	JZHFLIFWAMBDBC-SZNDQCEHSA-N	451.384	3.223	0	1	JGAF	
Cc1noc(COc2cc3c(cc2[C@H]2N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c42)OCO3)n1	962992499	KUGSJWXFPDCKDH-RNODOKPDSA-N	479.823	3.306	0	1	JGAF	
COc1ccc2c(c1OC)[C@]1(CC(=O)CN(C(=O)OC(C)(C)C)C1)N(C(=O)c1ccccc1N)CC2	963141290	NUUXTLUFEBUNMH-HHHXNRCGSA-N	495.576	3.390	0	1	JGAF	
C[C@H](OCc1ccccc1)[C@@H]1N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963670392	ZRLVSBGEVRIMRA-UZTPZCRESA-N	474.557	3.365	0	1	JGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@]2(CCc3cc(F)cc(F)c3C2)N1	963688762	VRCZIWVFRVSKMA-VBOOUTDYSA-N	492.522	3.381	0	1	JGAF	
Cc1cnc2c(N)c(C(=O)NC[C@@H](C)c3ccc(N4C[C@@H]5CC[C@H](C4)N5)cc3F)sc2n1	1857562438	NIXDZSNCCISJBK-YUELXQCFSA-N	454.575	3.195	0	1	JGAF	
CC=C(C)C(=O)O[C@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCc1ccc(=N)[nH]c1	2356353450	OSHPNEMNSMCNSV-HFZDXXHNSA-N	480.517	3.003	0	1	JGAF	
COc1cc([C@H]2Oc3cc(OCCO)c4c(c3C[C@@H]2O)CCc2cc(O)ccc2-4)cc(OC)c1O	2356454787	XUIXLRRRQLIUSD-CCLHPLFOSA-N	480.513	3.289	0	1	JGAF	
CCC(=O)CC[C@H](C=C[C@@H]1[C@H](OC(C)=O)C[C@@H](O)[C@@H]1CC=CCCCC(=O)OC)OC(C)=O	2356801089	RIGNIEQLKLSKOL-GNADVCDUSA-N	466.571	3.452	0	1	JGAF	
COc1c(Br)cc(C=CC(=O)NCCCc2c[nH]c(=N)[nH]2)cc1Br	2356807795	YDTMOFCTTZPFED-UHFFFAOYSA-N	458.154	3.118	0	1	JGAF	
COc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1	72137536	IRHIABDDVMYGOW-DEOSSOPVSA-N	487.608	3.315	0	3	JGAF	
COc1ccc(CN2C(=O)[C@H](CC(=O)NCCCN(C)C)CC(C(=O)N3CCCCCC3)=C2C)cc1	95567652	XHFWPOGCTXZNFF-QHCPKHFHSA-N	498.668	3.178	0	3	JGAF	
CCCCN1C(=O)[C@@H](CC(=O)NCCc2ccccn2)CC(C(=O)N2CCCCCC2)=C1C	199200600	RVHRJCRWZRVBPP-OAQYLSRUSA-N	454.615	3.456	0	3	JGAF	
CC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N1CCC(C)CC1	4222257	IFOSVYYIRGDWTF-LUDSIQSGSA-N	463.644	3.166	0	1	JGAF	biogenic
O=C(CCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2ccccc2)CC1	13725910	QFDCJXWKVLYHPR-UHFFFAOYSA-N	459.550	3.298	0	1	JGAF	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O	28966287	ZSXXNVLFFDCMAS-SNVBAGLBSA-N	473.434	3.101	0	1	JGAF	
COc1ccc2c(=O)cc(C(=O)NCC[C@H]3CCCN3Cc3ccc4c(c3)OCO4)oc2c1	40575293	LTRQPJOPPZBLHL-QGZVFWFLSA-N	450.491	3.315	0	1	JGAF	
COC(=O)c1cccc(NC(=O)N[C@@H]2CCN(c3ccnc(Nc4ccc(OC)cc4)n3)C2)c1	45339529	GJZBCOOAIYJCRG-LJQANCHMSA-N	462.510	3.416	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccccc2F)N(C(=O)CN(C)C(=O)c2ccccc2)C1	82207899	QRMBTGLVPYKFMQ-ISKFKSNPSA-N	483.584	3.043	0	1	JGAF	
Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)n(C(C)C)c(=O)c12	88345953	IRINYVMOBLZBRN-UHFFFAOYSA-N	474.306	3.266	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)C1CCC1)[C@H](C)CO2	95679345	RVQRGLWBRFNOOD-PNCHPQGNSA-N	488.629	3.351	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C)C[C@H](C)[C@H](OC)CN(C)C3=O)cc1	95688398	WNEVNPYHFIROBB-HOOSLVGPSA-N	469.582	3.383	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)C(=O)c1cccnc1	95702725	MZPCZFQZQMNBFI-QZTZHPFYSA-N	492.551	3.275	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3cccc(F)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95711052	VVZJWMVOHQOHJK-YVHKJVDXSA-N	478.586	3.130	0	1	JGAF	
CCC(=O)N1CC2(CN(C(=O)Nc3ccccc3F)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO	95865255	MWPQQFMNRLHCDG-HXUWFJFHSA-N	466.513	3.387	0	1	JGAF	
O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@@H]1CN1C(=O)Cc2ccccc2C1=O	95872262	GMWABJAHJYXJEA-VJBWXMMDSA-N	460.530	3.229	0	1	JGAF	
O=c1ccn([C@H]2C[C@H](OC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](CO)O2)c(=O)[nH]1	96928949	PZCMSBNAXWZTSP-BFLUCZKCSA-N	470.525	3.194	0	1	JGAF	
COc1cccc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2)c1	100096090	GSTYXCIZYMIJNO-OOSCYNTBSA-N	491.613	3.193	0	1	JGAF	
Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)c(C)c2)n1	100098056	YCYIBGJERWDXNO-MAEOIBBWSA-N	466.517	3.312	0	1	JGAF	
CCOC[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1	101448239	NLACPXOSKRJIGO-RZDIXWSQSA-N	467.536	3.400	0	1	JGAF	
C[C@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)C[C@H]2C[C@H]1C2(C)C	104492178	YYEWZHYGDPLPOY-RLEFVOHKSA-N	462.594	3.463	0	1	JGAF	
CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CCC2)ccn1	116821481	YETZZHQMSOTJCW-UHFFFAOYSA-N	465.510	3.167	0	1	JGAF	
Cn1c(C(=O)N2CCN([C@H]3CC[C@@H](O)CC3)C(=O)C2)nc2c(C(F)(F)F)cc(C3CC3)cc21	118637255	BRAZRWBMYPITLP-WKILWMFISA-N	464.488	3.057	0	1	JGAF	
C[C@H]([C@H](O)CC[C@@H](C)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	118924795	MDFNVHMQCZHMCN-KHDBQBCYSA-N	466.659	3.446	0	1	JGAF	
CC(C)CN(Cc1ccc(O[C@@H]2CCN(S(C)(=O)=O)C2)cc1)S(=O)(=O)Cc1ccccc1	147288721	GJRYVZGUAOUVGR-HSZRJFAPSA-N	480.652	3.087	0	1	JGAF	
CCOc1ccc(Nc2nc(=O)n(C[C@H](C)C(=O)OC)c(=O)n2Cc2ccc(Cl)cc2)cc1	200506033	LLXZMQNNOVIISR-HNNXBMFYSA-N	472.929	3.058	0	1	JGAF	
C/C=C(\C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@@H]2C[C@@H]2CC[C@@H](OC(=O)/C=C/[S@@](C)=O)[C@@H](C)[C@]21C	230054498	VIUDBOBKMBZVGZ-GFVMCAPSSA-N	464.580	3.366	0	1	JGAF	endogenous,in-man
C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	587068891	FNIGRQJXBMLOKG-INIZCTEOSA-N	454.958	3.343	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(C2CC2)C(=O)c2cc(OC)cc(OC)c21	587475432	LVQAZFPYUSBVJJ-VWLOTQADSA-N	451.475	3.367	0	1	JGAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1OCC(=O)N1CCC(O)CC1	587582259	KVWABICSTWBHRO-RPLLCQBOSA-N	475.497	3.457	0	1	JGAF	
CC(=O)N1CCN(c2nccn3c(-c4ccc5c(c4)CC(=O)N5)c(-c4ccc(F)cc4)nc23)CC1	1857582722	VIYLKXCSTCRPKT-UHFFFAOYSA-N	470.508	3.366	0	1	JGAF	
Cc1ccc(N(C)C(=O)N(C)Cc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1Cl	1857757802	ZGEMXRIHLDHLSE-HXUWFJFHSA-N	468.941	3.098	0	1	JGAF	
O=C1CCCN1Cc1cc2nccc(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)c2s1	1911580507	NAFSZOAFHRPSHA-OAQYLSRUSA-N	497.020	3.474	0	1	JGAF	
CC=C(C)C(=O)O[C@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(=N)[nH]c1	2356353451	OSHPNEMNSMCNSV-LVXARBLLSA-N	480.517	3.003	0	1	JGAF	
CC=C(CCO)C(=O)O[C@]1(C)CCC[C@H](C2=CCNC(N)=C2)[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356821461	GBCHIOBNQJBYDC-KPGYKUMBSA-N	492.572	3.227	0	1	JGAF	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)Nc2ccc(F)cc2)C(=O)[C@]31C	15955984	WQZQIFAVMFVVHE-OZAJXLCCSA-N	450.470	3.378	0	1	JGAF	biogenic
CCNC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O	28524057	MKQQJFVJQUXECB-DNKBLXEYSA-N	461.511	3.183	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)nc2n(CCC)c1=O	28564258	XQBUMQMRPGEFTC-UHFFFAOYSA-N	494.943	3.322	0	1	JGAF	
C[C@@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccccc3Cl)c(=O)[nH]c2c1	28640468	WYMDNEGKUKIJMG-QGZVFWFLSA-N	468.985	3.386	0	1	JGAF	
CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(F)c(F)c3)cn(C)c2o1)C[C@@H](O)c1ccco1	40934166	CVGDQVLGRNVKOU-HXUWFJFHSA-N	471.460	3.098	0	1	JGAF	
CC(C)N(Cc1cn(C2CCCCC2)nn1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	64510524	RFCFOPBRFDHXMO-QHCPKHFHSA-N	459.545	3.451	0	1	JGAF	
CC(C)(C)S(=O)(=O)N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2OC2CCCC2)CC1	71341926	QSQUIMHZWHXKRN-UHFFFAOYSA-N	495.045	3.458	0	1	JGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4cnccn4)C3)nc(NCc3cccs3)c2cc1OC	82119140	QXPWRVLLTKVBOJ-OAHLLOKOSA-N	491.577	3.119	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C	95692636	WQZORWGHLUMPIH-HHJKRLRDSA-N	487.641	3.268	0	1	JGAF	
CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H]1C	95692959	JIFPRSYXXRNMQX-PNCHPQGNSA-N	488.629	3.351	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)NC1CCCCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95699345	GNEMVCAUOJBBOZ-LZYJUXAGSA-N	493.670	3.462	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3cccc(F)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95711046	VVZJWMVOHQOHJK-HYFFOGBASA-N	478.586	3.130	0	1	JGAF	
CCCN(C)C[C@H]1Oc2ncc(-c3cccc(C(=O)N(C)C)c3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95714817	RQQVQMOOESMTFD-XLNZFTOWSA-N	482.625	3.012	0	1	JGAF	
CCCNC(=O)N1CCC2(CC1)CN(C(=O)NC(C)C)[C@H](CO)c1c2c2ccc(OC)cc2n1C	95868789	SVXBGMQKYUCDBQ-OAQYLSRUSA-N	485.629	3.107	0	1	JGAF	
COc1cccc(NC(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)c1	95887973	PTZCLHRRZULPCZ-FJIJXJHWSA-N	493.560	3.453	0	1	JGAF	
CO[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO	95898921	DYSXQKGXYVAXRN-DRSNIGMVSA-N	499.580	3.151	0	1	JGAF	
Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(CCC6(O)CC6)nc5)n4)CCC3)cn2)cn1	96175421	MOZMMPYBDFHFLA-UHFFFAOYSA-N	455.522	3.493	0	1	JGAF	
CNc1nc2c(F)cccc2n1-c1nc(N2CCOC[C@H]2C)cc(C(C)(C)[S@@](C)(=N)=O)n1	100630895	HQFFRTPOWLGAIX-FZAOIFNZSA-N	461.567	3.133	0	1	JGAF	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cn3c(=O)[nH]c(=O)c4ccccc43)cc2C)c(C)c1	103230306	DZRWXPIMJWIPGU-UHFFFAOYSA-N	492.557	3.055	0	1	JGAF	
CCc1nc(-c2ccc(Oc3ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc3)cc2)c[nH]1	103301147	KCOJYASVXAFKBM-JOCHJYFZSA-N	461.455	3.163	0	1	JGAF	
CC1(C)c2cc(OC[C@@H](O)[C@H](O)CO)ccc2C(=O)c2c1[nH]c1cc(Cl)c(Cl)cc21	114801806	ASXQSFLPGWNDAO-QZTJIDSGSA-N	450.318	3.438	0	1	JGAF	
COCCCN1C[C@H](C)N(C(=O)N2Cc3c(NC(=O)c4oc(C)cc4C)n[nH]c3C2(C)C)C[C@H]1C	147186370	LIGWRYSPLWRZFI-SJORKVTESA-N	486.617	3.474	0	1	JGAF	
N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COC(=O)Nc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1N	169366641	NTQJVHGLALEUBV-OYHZZYGJSA-N	477.561	3.417	0	1	JGAF	
Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCn6cnnc6C5)cc4c3)n2)c1	205650063	NVZMPFKUMXHGFO-UHFFFAOYSA-N	474.916	3.003	0	1	JGAF	
COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3ccc(Cl)cc3)cc21	218996257	ZPHALXCAOPNRSP-DYESRHJHSA-N	457.018	3.259	0	1	JGAF	
COC(=O)[C@H](Cc1cnc[nH]1)N[C@@]1(c2ccccc2)C(=O)Nc2ccc(-c3c(C)noc3C)cc21	219429316	BDAYZMHRAZINNQ-BKMJKUGQSA-N	471.517	3.251	0	1	JGAF	
CC(C)CS(=O)(=O)c1ccc([C@H](C)Nc2nc(Cl)cc(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)cc1	221919495	VSYICTLIYPIIPO-JJRVBVJISA-N	482.990	3.439	0	1	JGAF	
C[C@@H]1C[C@@H]2[C@H]3CCC4=Cc5c(cnn5-c5cccnc5F)C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	253638972	FVNYHVCYUWRLOS-YFYWVPTQSA-N	495.595	3.098	0	1	JGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@H]5CC(=O)OC5(C)C)[nH]c4c3)cc2)CC1	586912167	UZAGGTQTRHNYIY-OAQYLSRUSA-N	475.593	3.414	0	1	JGAF	
CC[C@@H](c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1)n1cc(I)c(C)n1	587185838	YBEIHTSCYMHUOJ-INIZCTEOSA-N	476.322	3.427	0	1	JGAF	
C[C@@H]1CC2=C(c3nc4cccc5c4c(c31)CC5)[C@@H]1C(=O)c3cccc(O)c3[C@H](O)[C@]1(O)[C@@H](O)C2	587216279	YLLXVGKODFZYFL-NZCDUKSOSA-N	455.510	3.342	0	1	JGAF	
O=C(CNC(=O)OCc1ccccc1)NCc1nc2c(Br)cnc(Br)c2[nH]1	587227576	OXXMCDPZFWXVJV-UHFFFAOYSA-N	497.147	3.026	0	1	JGAF	
CC(C)(C)CC(=O)Nc1cccc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1	587242644	WNSWVMCNIUXFRV-UHFFFAOYSA-N	463.582	3.355	0	1	JGAF	
COc1cc2c3c(c1)O[C@]1(C(=O)c4c(O)cc(O)cc4O[C@@H]1c1ccc(O)c(OC)c1)[C@@H](C2)C3=O	587455248	KWMHTQKTMQAGCF-HWVKDDBISA-N	476.437	3.323	0	1	JGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4[nH]c(/C=C/C=C/C(=O)O)nc4c3)cc2)CC1	587968723	OQDPQZIMFAZCRR-ZUVMSYQZSA-N	459.550	3.259	0	1	JGAF	
C[C@@]1(c2cnc3[nH]c4ccccc4n3c2=O)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12	962648888	XDPJZNBULVAHCR-UIOOFZCWSA-N	453.502	3.086	0	1	JGAF	
O=C(NCc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cn1)N1Cc2ccncc2C1	1772621629	GOCBJOIVADACCR-UHFFFAOYSA-N	478.452	3.433	0	1	JGAF	
COc1cc(OC)c(-c2cn3cc(NCCNC(C)=O)c(N4CCOCC4)cc3n2)cc1Cl	1857617705	OIWTVPDUCJWHEJ-UHFFFAOYSA-N	473.961	3.057	0	1	JGAF	
COC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CC4CCCC4)CCC[C@@H]3[C@H]2[C@@H]1C	2356463654	IAGPHBPJFSQKLZ-OUNJQYEHSA-N	459.583	3.382	0	1	JGAF	
CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1	3834118	PDUAANYGIKYUEJ-QHCPKHFHSA-N	484.666	3.416	0	1	JGAF	
CCOc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCN1CCOCC1	4205440	FQLDKNWZBLBIEV-FYYLOGMGSA-N	457.958	3.279	0	1	JGAF	
CN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCCC2=O)[C@H]1c1cn(C)c2ccccc12	4793445	JMDNQFURTQQPGT-LOSJGSFVSA-N	458.562	3.218	0	1	JGAF	
COc1cccc(CNC(=O)Cn2cc3c(n2)-c2c(oc(C(=O)N4CCCC4)c2C)CC3)c1OC	8588907	LOOZUWFLVJNEEA-UHFFFAOYSA-N	478.549	3.120	0	1	JGAF	
NC1(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC3(CCc4ccccc43)CC2)CC1	26276259	RNCGBSMCIDJURD-XMMPIXPASA-N	456.590	3.193	0	1	JGAF	
O=C(O[C@@H]1CN2CCC1(I)CC2)C(O)(c1ccccc1)c1ccccc1	26743600	CJQWXEQWQJZZTN-GOSISDBHSA-N	463.315	3.118	0	1	JGAF	
O=C(O)Cn1nnc(-c2cnc(-c3cn(Cc4cc(Cl)c(Cl)c(Cl)c4)nn3)s2)n1	68200286	DHDAGMWGKYGOPO-UHFFFAOYSA-N	471.717	3.148	0	1	JGAF	
CC(C)[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1cnc2ccccc2c1	72136790	XOGLFBOSKXLXPO-RUZDIDTESA-N	471.605	3.418	0	1	JGAF	
COc1ccnc(C[S@](=O)c2nc3cc(N4CCCCC4)c(NC(C)=O)cc3[nH]2)c1OC	72173426	AKFLJGIFYUYINK-JGCGQSQUSA-N	457.556	3.232	0	1	JGAF	
NC(=O)[C@H]1CCCN(c2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccccc3F)n2)C1	82152497	YWLOQAODABAXOI-KRWDZBQOSA-N	465.504	3.096	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@H](C)O	82220624	MONQKVMSVDBRSC-WDJPJFJCSA-N	482.621	3.219	0	1	JGAF	
CS(=O)(=O)c1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1	84668409	BWRQQDRQAGESNN-UHFFFAOYSA-N	471.587	3.081	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@@H]1C	95691323	UUOIXUNLVHGQEP-IUKKYPGJSA-N	488.629	3.349	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C3=CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95702580	AONCZUODVALRMV-FGSXEWAUSA-N	458.603	3.309	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O	95703058	CSSNCBUDKFUBFT-OHUGHZGNSA-N	496.633	3.044	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95703448	CZTPXHMWXQRNRF-GICRLGNPSA-N	451.567	3.341	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)Oc2cc(/C=C/c3ccccc3)ccc2S1(=O)=O	95714601	UABROSGKGSUHKO-VTTBBNGKSA-N	498.645	3.494	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3)O[C@H]1CO2	95888328	DTLWBLCPERRRIN-RRPUWOKSSA-N	465.550	3.122	0	1	JGAF	
Cc1csc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c1	118795881	OLJTZRVGXSGXQJ-UHFFFAOYSA-N	486.605	3.421	0	1	JGAF	
CC1=C(CO)C[C@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O	138566225	CMYBEXMBTPRVQX-HZRISEJCSA-N	470.606	3.401	0	1	JGAF	
CS(=O)(=O)CCNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1	169311823	YQCQHFDLJTZTRD-NSCUHMNNSA-N	483.978	3.356	0	1	JGAF	
O=C(O)CCNC(=O)c1ncc2c(cc(-c3ccccc3)c(=O)n2CCc2ccccc2)c1O	169711019	SNQUFOAJKDQUGD-UHFFFAOYSA-N	457.486	3.216	0	1	JGAF	
C[C@H]1c2nnc(CF)n2[C@@H](C)CN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F	208092188	MWHSAJKZFXFZTL-KBPBESRZSA-N	464.476	3.492	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NC[C@H](C)O)c1	299880684	MRTCLSFCVQNRTN-KUWBRRTOSA-N	498.620	3.298	0	1	JGAF	
Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)cc12	587037468	JETQBOKLXZOZSO-GFCCVEGCSA-N	462.539	3.370	0	1	JGAF	
O=C(O)Cn1cc(I)c(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)n1	587185347	LCJKVQPWMXVGDM-UHFFFAOYSA-N	472.242	3.347	0	1	JGAF	
O=C(O)Cn1cc(I)c(-c2nc3c(F)c(Br)ccc3[nH]2)n1	587185936	QFSFHJPRWBSLKH-UHFFFAOYSA-N	465.020	3.017	0	1	JGAF	
CCOC(=O)CCC[C@]1(c2ccc3c(c2)OCCO3)NCCc2ccc(C(=O)N(C)C)cc21	962927011	CZWOHNBZNMAEEQ-AREMUKBSSA-N	452.551	3.282	0	1	JGAF	
CN1CCOc2c1cnn1c(-c3cccc(-c4cccc(NCC5CCNCC5)c4)n3)nnc21	1857545373	DMOOAQOAJOLQBF-UHFFFAOYSA-N	456.554	3.093	0	1	JGAF	
COc1ccc(NC(=S)NCCCn2cncc2C)cc1OCCCc1cc[nH]c(=N)c1	1857638591	NSRYVENXPHKFFN-UHFFFAOYSA-N	454.600	3.396	0	1	JGAF	
CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)[C@@H](c3ccc(Cl)cc3Cl)O2)cc1	1857751280	KGHWWIIEPVNIMW-GOSISDBHSA-N	456.307	3.057	0	1	JGAF	
COC(=O)CN1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]32C)C1=O	2356801466	RNMGZYWEQZGKMK-CBKCMPEESA-N	457.567	3.428	0	1	JGAF	
CSCC[C@H](c1nnnn1C1CCCC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1	95570163	RZQFJAJJPRIAJW-HXUWFJFHSA-N	455.632	3.011	0	3	JGAF	
CC(=O)N1CCC2(CC1)C[C@@H](NC[C@@H]1CCCO1)c1cc(C(=O)N3CCCCC3)ccc1O2	787588	CFOCCYXEODFANV-JTHBVZDNSA-N	455.599	3.286	0	1	JGAF	
C[C@@]12C(=O)N(c3ccc(C(=O)NC[C@H]4CCCO4)cc3)C(=O)N1CCc1c2[nH]c2ccccc12	2155949	YYMIIEXYCJHFSN-WXTAPIANSA-N	458.518	3.317	0	1	JGAF	biogenic
COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N(C)C[C@@H]4CCCN(C)C4)c3C)ncc1CC2	12132594	TZFNWWIYOXYTTG-GOSISDBHSA-N	460.582	3.159	0	1	JGAF	
CCc1ccc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2C(=O)N2CCc4cc(OC)cc(OC)c4[C@@H]32)cc1	13681320	VFIYIAGXMXFOIY-YZUZCNPQSA-N	462.546	3.338	0	1	JGAF	
COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NS(=O)(=O)c3cccc(F)c3)c2=O)cc1	25423330	GWCDHLFAXQEPON-AEFFLSMTSA-N	497.548	3.056	0	1	JGAF	biogenic
Cc1cc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)ccc1C[C@H](O)c1cccc(Cl)c1	40936277	FPYYVLYXWQZJPB-GOTSBHOMSA-N	456.970	3.388	0	1	JGAF	
Cn1ccnc1-c1ccc(NC(=O)N2CCC3(CC2)CN(S(C)(=O)=O)c2ccccc23)cc1	45288004	ZXEDSFZDQFVJKL-UHFFFAOYSA-N	465.579	3.432	0	1	JGAF	
CCN(CC)CCCn1c(=O)/c(=C/c2ccc(F)c(F)c2)s/c1=C1/C(=O)Nc2ccc(F)cc21	72177687	NPRJNAAUEYBLPR-YPJIYGPMSA-N	487.547	3.039	0	1	JGAF	
COC(=O)[C@@H](C)NC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1	82070881	CPTHACLEXSOLGO-OAHLLOKOSA-N	468.535	3.491	0	1	JGAF	
C=CC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC(=O)OCc3ccccc3)CC2)cc1	84738932	YRNGWIRXJKRYIH-UHFFFAOYSA-N	457.552	3.138	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1ccc([S@](C)=O)c(=O)cc1[C@@H](NC(=O)[C@@H]1C[C@H]1C)CC2	95552161	YAXNMFYYWVWURY-PHDDGEIZSA-N	471.575	3.237	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95810345	VWCSTQOYVAYYDK-JKSBSHDWSA-N	472.561	3.158	0	1	JGAF	
O=C(C[C@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95907332	ODZIZKRXUNFMGF-SGNDLWITSA-N	452.551	3.134	0	1	JGAF	
Cc1c2c(nn1CC(=O)NCc1ccccc1Br)-c1ccccc1S(=O)(=O)N2C	103196740	PUKNEDHQWXEEIP-UHFFFAOYSA-N	475.368	3.076	0	1	JGAF	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)cc2)[C@H]1C(=O)c1cc2ccccc2o1	110942837	CCZSVPNAQPZTGI-FCHUYYIVSA-N	466.921	3.370	0	1	JGAF	
Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCN(C)[C@@H](c2cccnc2)C1	113902066	STMCKJBMYDFNDO-XMMPIXPASA-N	486.576	3.062	0	1	JGAF	
Cc1cccnc1-c1cc(N2CCC(C(=O)NC[C@H]3CN(CC4CC4)C(=O)CO3)CC2)ncc1Cl	146842728	LGMVLETUCZMVHX-FQEVSTJZSA-N	498.027	3.075	0	1	JGAF	
CC1(C)OC(=O)C=C[C@]12C[C@@H]([C@]1(C)C=CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@@]413)O[C@]2(C)O	166043520	QUVIWKJKPJIMON-ZKTHZISESA-N	470.518	3.363	0	1	JGAF	
CN(c1ccc([S@](C)=O)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc([S@@](C)=O)cc2)c1	169311718	UFMFHWBBOLOOCV-JSOSNVBQSA-N	490.628	3.239	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1CC[C@H](N)C[C@@](C)(O)C1	169699511	CATWESQSWJEUNP-DMDKVIGKSA-N	476.553	3.392	0	1	JGAF	
CC[C@H]1O[C@@]2(C)[C@@H](O)[C@@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)O[C@@]1(C)[C@@H]2OC(C)=O	195289963	QXCOFYWOWZJFEA-KPFKANNISA-N	460.523	3.100	0	1	JGAF	
Cc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1	207481590	UTAVZGFTYULZRM-OJWCNPDFSA-N	490.589	3.229	0	1	JGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](O)[C@H]2CC3=C4CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@@]1(C)C2=O	257400837	CWIUUACMAKLANV-VGGGLPGJSA-N	486.561	3.127	0	1	JGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(C[S@](=O)CC5CC5)[nH]c4c3)cc2)CC1	586958790	JAFYTAADUCARRL-MGBGTMOVSA-N	465.623	3.221	0	1	JGAF	
O=S(=O)(NCc1nc2cc(Br)c(F)c(F)c2[nH]1)c1ccc(F)c(F)c1F	587134643	SNSBLNAIFCVBAC-UHFFFAOYSA-N	456.190	3.499	0	1	JGAF	
CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	587140418	GNZFVNKXWUSWOJ-QGZVFWFLSA-N	474.967	3.069	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587602153	WXNVDYGMTPZJMF-NVQXNPDNSA-N	478.453	3.399	0	1	JGAF	
CCc1nc2sc(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)c(N)c2cc1F	1857577307	KGEUFLBNKNWIMR-UHFFFAOYSA-N	463.529	3.240	0	1	JGAF	
O=P(Oc1ccccc1)(Oc1ccccc1)OC1[C@H]2OC3(c4ccccc4)OC([C@@H]2O)[C@H](O)[C@H]1O3	1911580589	RIGSRZAPBWPRHA-HLTFCTIZSA-N	498.424	3.366	0	1	JGAF	
CC(=O)OC[C@@]12[C@H]3CCC4=C5[C@H](CC4)[C@H](C(=O)O)C[C@]51[C@H]1[C@H](C[C@H]2OC(C)=O)[C@@H](C)CN1C3	2356537131	ZBDUJRQYZDELNS-IDEWJOIXSA-N	457.567	3.029	0	1	JGAF	
C[C@@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356573446	NHPWQASMMFUHIZ-CCHNVQJOSA-N	452.676	3.496	0	1	JGAF	
CC1(C)C=Cc2c(ccc3c4c([nH]c23)C(C)(C)[C@H]2CC[C@@]35CCCN3C(=O)[C@@]2(NC5=O)[C@H]4O)O1	2356717775	XCPQIMUREABTHB-OPEDPGLDSA-N	461.562	3.317	0	1	JGAF	
CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NC2CCCCC2)C(=O)N1Cc1ccc(F)cc1	61921732	KRUKQAVKTCKATB-HXUWFJFHSA-N	471.573	3.146	0	3	JGAF	
COc1ccc(CCNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)cc1OC	768492	XCRJFIHJQPNGLB-YADHBBJMSA-N	478.545	3.456	0	1	JGAF	
CCc1ccc(CNC(=O)[C@H](C)N2C(=O)N3CCc4c([nH]c5ccc(OC)cc45)[C@]3(C)C2=O)cc1	2117579	MQPZBBCBBCGPEC-RKOGDMNLSA-N	474.561	3.479	0	1	JGAF	biogenic
Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)n(-c2cccc(C(=N)N)c2)n1	13529520	PRAPXLGHGHDFCO-UHFFFAOYSA-N	492.536	3.171	0	1	JGAF	
COc1ccc2ccc(S(=O)(=O)N[C@@H]3CCN(Cc4ccc5ccc(N)nc5c4)C3=O)cc2c1	26572690	GNTNSRYJKQNLHJ-JOCHJYFZSA-N	476.558	3.058	0	1	JGAF	
CCC[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1)C(=O)O	28384568	KSESYFGWDDDPJY-FGCOXFRFSA-N	499.583	3.025	0	1	JGAF	
CC[C@@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccccc3OC)c(=O)[nH]c2c1	28640961	XVEPJFIVQHHILT-OAQYLSRUSA-N	478.593	3.131	0	1	JGAF	
C[C@]12CC(=O)Nc3cccc(c31)N(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)Nc3ncccc31)C2	35872801	FBXYVANIRBOGJQ-IZLXSDGUSA-N	479.540	3.129	0	1	JGAF	in-vivo
O=C(NCCCC[C@@H]1C(=O)[C@@H](C(=O)C2CC2)C(=O)N1Cc1ccc(F)cc1)c1ccc(Cl)nc1	40943331	WCJIQJKDKSZZDE-TZIWHRDSSA-N	485.943	3.350	0	1	JGAF	
COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN1CCCC1)NC2	58651214	FYHNIUJJYVTXSP-XMMPIXPASA-N	461.566	3.213	0	1	JGAF	
O=C(O)Cc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(O)nc3c2=O)cc1	73161516	CMWKSANSIUAXEH-UHFFFAOYSA-N	465.412	3.308	0	1	JGAF	
CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	82197337	DWCFKZOSXHDPRW-VWNXMTODSA-N	468.598	3.032	0	1	JGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C(C)C	82236492	LQEGDRADUGZLNB-JWQCQUIFSA-N	494.636	3.266	0	1	JGAF	
COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(C)cc3)Oc3cc(OC)cc(OC)c3[C@]2(O)[C@@H]1O	95555524	QJLHXGXDXMLJLM-GWNOIRNCSA-N	476.525	3.435	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1nccs1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95691061	AIGQWRJTRGZNLS-FIKGOQFSSA-N	474.627	3.498	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@H]1C	95692845	FNBLPFIHIJQMKK-PMAPCBKXSA-N	488.629	3.349	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)Oc2cc(-c3ccncc3)ccc2S1(=O)=O	95702343	RGAHYZNMSVUCBA-RNHFSVANSA-N	496.633	3.044	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)Cc1cncnc1	95708897	VIMIYJGUBFVQOZ-JLWLKBHWSA-N	487.604	3.394	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)Cc1ccncc1	95733165	ZECMXSZSTQYLBY-FHAGJXEFSA-N	492.620	3.355	0	1	JGAF	
COc1cccc(NC(=O)Nc2ccc3c(c2)OC[C@H](C)NC[C@H](C)[C@@H](OC)CN(C)C3=O)c1	95798498	NAQHKEYVSHPAHI-QQMNAOGKSA-N	470.570	3.433	0	1	JGAF	
CCC(=O)N1[C@H](C(=O)NCc2ccc(F)cc2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]21	95881531	YUSKIZLEIJYDDG-RLBRRGQKSA-N	493.579	3.161	0	1	JGAF	
CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC1)(C3)C2	101468589	ULBLUGNXSYNSPZ-QJMPUOCTSA-N	487.666	3.118	0	1	JGAF	
Oc1ccc2c(c1)O[C@@H](CNCCN1CCN(c3ccc(I)cc3)CC1)CC2	103268389	SLOWOAMUBQTOII-OAQYLSRUSA-N	493.389	3.102	0	1	JGAF	
CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc5c(=O)[nH]ccc5n4)c3)cc2C1	167977359	VYKNCKQROGTXCN-UHFFFAOYSA-N	467.529	3.093	0	1	JGAF	
C[C@@H]1C[C@@]2(C)CC(=O)[C@@H]1[C@@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12	169370730	WDWXQJUJLWRBDX-DCNRUEEBSA-N	474.001	3.020	0	1	JGAF	
Cc1cc(CN2CC[C@H](O)C2)ccc1C(=O)Cn1ccc(OCc2ccc(Cl)cn2)cc1=O	169711396	XHELLLUSGIYRMZ-NRFANRHFSA-N	467.953	3.234	0	1	JGAF	
O=C(OC1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1)c1ccc(Cl)cc1	202159083	ZGZUUMYEHHAASZ-QHCPKHFHSA-N	476.911	3.419	0	1	JGAF	
C[C@@H](NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	207686859	OXMOOJYZUSQLNA-IBVKSMDESA-N	482.584	3.373	0	1	JGAF	in-vitro
O=C(c1cc(F)ccc1-n1nccn1)N1[C@H]2CC[C@H]1[C@H](CNc1nccc(C(F)(F)F)n1)C2	226033329	NHZOCEPQGDGPNM-NOLJZWGESA-N	461.423	3.320	0	1	JGAF	
CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@@H](OC(=O)C(C)(C)C)C2)CC1	261169784	SRPNJZWTHJDMHK-GUDVDZBRSA-N	491.658	3.336	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H](C(=O)OC[C@@H]4CCCN4C)C3)cs2)c1	299879985	LOSILBLZRWBQLX-WMZOPIPTSA-N	473.595	3.317	0	1	JGAF	
CS(=O)(=O)c1ccc(C(=O)CCc2nc3ccc(I)cc3[nH]2)cc1	586926305	NOQQDECMDNFBQJ-UHFFFAOYSA-N	454.289	3.387	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Cl)cc(F)c4[nH]3)cccc12	586935091	JNGKHFYEVWANDG-QGZVFWFLSA-N	489.960	3.470	0	1	JGAF	
C[C@@]1(c2cccc(S(=O)(=O)N3CCOCC3)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587605157	BGPZLTVVYTUUHH-RDGATRHJSA-N	481.526	3.290	0	1	JGAF	
CC(=O)N1CCN(c2ccc(F)cc2[C@@]2(C)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)CC1	962630171	HNJANXLJBUKKAK-FDDCHVKYSA-N	495.473	3.255	0	1	JGAF	
Cc1cccc(N2N=C(C(=O)O)[C@@]3(CC2=O)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc23)c1	963205662	XGFWGQAAMSEEFG-KKSFZXQISA-N	495.841	3.339	0	1	JGAF	
CN(C)C1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1	1772625859	AOHFTWFXLSHZSO-UHFFFAOYSA-N	458.444	3.440	0	1	JGAF	
Cc1nc(=O)c2c(C(F)F)nc(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)cc3)n2[nH]1	1857744106	MEBXCGVUBPGFPC-UHFFFAOYSA-N	454.359	3.242	0	1	JGAF	
CC(=O)O[C@H](CCC[C@@H](C)O)C[C@@H](OC(C)=O)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1	2356363463	KFLGDGMPVREPSY-YBGOQADZSA-N	491.625	3.434	0	1	JGAF	
COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)C3=O	2356498281	PKXCLEPXRNTYPU-NJVGLYJLSA-N	477.561	3.342	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CC1)CC31CCN(Cc2nccs2)CC1	95666408	KWUDQBGQRYIWBK-HXUWFJFHSA-N	466.607	3.452	0	3	JGAF	
CC(C)CNC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	13833770	SEANAGCTCGCPQM-RPWUZVMVSA-N	495.620	3.396	0	1	JGAF	
CC(C)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O	28221789	VFFLVPXTHBOCNR-JWQCQUIFSA-N	473.577	3.154	0	1	JGAF	
COc1ccc(Cl)cc1N1CCN(CCN2C(=O)[C@@H]3Nc4ccccc4[C@@H]3N=C2C)CC1	40413573	XBSVKIOQYVXNIB-XZOQPEGZSA-N	453.974	3.267	0	1	JGAF	
CO[C@H]1CCC[C@@H](C(=O)CN2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)OC(C)(C)C)C1	40709540	UHFGEKKRWIBCPB-ACESQOTJSA-N	472.626	3.294	0	1	JGAF	
Cc1ccsc1CN1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1	42878797	AMQSWEIRCMESMG-SFHVURJKSA-N	456.547	3.135	0	1	JGAF	
COCCNc1ncc(C(=O)NCc2ccccc2)c(-c2cc(OC)c(OC)c(OC)c2)n1	82144601	PHIBZUHJBIFXIO-UHFFFAOYSA-N	452.511	3.158	0	1	JGAF	
CCC(=O)N1CCC2(CC1)CN(C(=O)NC1CCCC1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	95796208	DLYFAECZUBQNCA-QFIPXVFZSA-N	482.625	3.458	0	1	JGAF	
CCOC(=O)CNc1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1	114768255	XBTHUGPVUJZODJ-UHFFFAOYSA-N	472.509	3.011	0	1	JGAF	
Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(-c3ccc(N4CCOCC4)cc3)c2c1=O	115627164	PUUXWHIPRVWSFH-UHFFFAOYSA-N	483.572	3.336	0	1	JGAF	
Cn1ccnc1CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1	144214595	SSONQMZCWRFBQN-UHFFFAOYSA-N	493.575	3.455	0	1	JGAF	
CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1	169311409	CKHCXYIYTCETLS-UHFFFAOYSA-N	465.554	3.051	0	1	JGAF	
Nc1ncc2c(C(=O)c3cncc(NC(=O)Cc4ccc(Cl)cn4)c3)cn(C34CC(C3)C4)c2n1	169686431	CPUXQZALGBLQTA-UHFFFAOYSA-N	473.924	3.378	0	1	JGAF	
CNC(=O)[C@@H]1NC2(CCN(C)CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F	169700248	APXGCNZUGJHYPE-MFSJNOQSSA-N	491.394	3.288	0	1	JGAF	
NC(=O)c1ccnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1	169704652	OCSYSRQCIAFQFM-UHFFFAOYSA-N	455.400	3.241	0	1	JGAF	
CS(=O)(=O)c1cccc(-c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@H]2COCCN32)c1	221360450	ZMMVLCVFQDDSJB-MRXNPFEDSA-N	462.531	3.293	0	1	JGAF	
Cc1cc(Br)ccc1OCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	586980967	HWJMBOOFCVERIK-UHFFFAOYSA-N	466.357	3.234	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2[nH]c(-c3cc4cc(Br)c(O)cc4oc3=O)nc2c1	586999490	CNVQBSYMCLZZGR-UHFFFAOYSA-N	464.297	3.055	0	1	JGAF	
COc1cc2c3c(c1)O[C@H](c1c(N4C[C@H](C)O[C@H](C)C4)nc4c(C)cccn4c1=O)[C@@H](C2)C3=O	587437548	GVTLHDXBPGJDNJ-JVXPPLNDSA-N	461.518	3.114	0	1	JGAF	
C[C@@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CN4CC(F)F)n2)C1	653678253	JTYQARQXQCBQNI-FBJOKTGGSA-N	499.488	3.189	0	1	JGAF	
COC(=O)c1cn2c3c(sc2n1)[C@]1(CCC3)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962964958	KEOMXGIFLNHNIH-PRWKNARSSA-N	467.881	3.293	0	1	JGAF	
CN(C)C/C=C/C(=O)N1CCc2c([nH]c3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn23)C1	1772614911	AIRKWJAPOBZTFB-RMKNXTFCSA-N	484.560	3.223	0	1	JGAF	
NC[C@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncc(F)c2)C[C@@H]1O	1772623154	TTYAYOHWYHDSHW-YWZLYKJASA-N	491.445	3.189	0	1	JGAF	
Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4C[C@H]5CCN[C@H]5C4)cc3F)sc2n1	1857583592	PLPZJFJGKYTPRU-KDOFPFPSSA-N	457.550	3.236	0	1	JGAF	
Cc1ccc(C(=O)N[C@@H](CCC(C)C)C(N)=O)cc1NC(=O)c1cnn(-c2ccccc2)c1N	1857593606	SADLYEXBHHYADT-FQEVSTJZSA-N	462.554	3.035	0	1	JGAF	
CC1=C(CO)C[C@H]([C@@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O	2356434743	CMYBEXMBTPRVQX-LHDXNQTOSA-N	470.606	3.401	0	1	JGAF	
CS(=O)(=O)N1Cc2cc(C(=O)NCC3CC3)nc(-c3cccc(-c4cccnc4)c3)c2[C@@H]1CCO	95605773	CQRQBNLRUPUPIX-QHCPKHFHSA-N	492.601	3.149	0	3	JGAF	
CCOC(=O)[C@H](NCc1ccccc1NC(=O)OC(C)(C)C)c1nnnn1Cc1ccccc1	206062514	DPJZBGUWDRUGKW-HXUWFJFHSA-N	466.542	3.462	0	3	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCN1CCOCC1	770465	FNNJTVKRYXUBMR-JTHBVZDNSA-N	475.948	3.418	0	1	JGAF	
O[C@@H]1CO[C@@H]2O[C@](COCc3ccccc3)([C@H]1OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2O	6041323	SRGKOUYLOKUKEC-ULFZGVROSA-N	492.568	3.221	0	1	JGAF	
Nc1nc(NC[C@H]2CCCN2Cc2c(F)ccc(F)c2Cl)nc2nc(-c3ccco3)nn12	13612506	BNPQDAJGAHEURJ-LLVKDONJSA-N	460.876	3.370	0	1	JGAF	
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCCNCC4)cn3)nc2n(C2CCCC2)c1=O	13641702	ALEYUGRGWDAOKK-UHFFFAOYSA-N	461.570	3.356	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1cc2ccccc2[nH]1	13681385	ZEEBNGDATDEKFQ-YZUZCNPQSA-N	473.529	3.257	0	1	JGAF	
COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)c1	13779049	IWEIWIWPRAOAAI-AZGAKELHSA-N	457.574	3.462	0	1	JGAF	
CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccccc2)c2ccc3c(c2)OCO3)ccc1O	26827616	PAUXKMKAYVZHIA-KNQAVFIVSA-N	470.547	3.099	0	1	JGAF	
O=C(O)c1cn(C2CC2)c2c(C(F)(F)F)c(N3CCN(c4ncccn4)CC3)c(F)cc2c1=O	27768686	CMFWDOVSBQURJS-UHFFFAOYSA-N	477.418	3.309	0	1	JGAF	
CCCCn1c(=O)c2c(ncn2S(=O)(=O)c2cccc3ccccc23)n(CCCC)c1=O	28233388	GLXBQENMYXEFCG-UHFFFAOYSA-N	454.552	3.350	0	1	JGAF	
O=C(N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O)C(=O)c1ccccc1	29413291	HIHQJINJEVELJU-QHCPKHFHSA-N	467.481	3.482	0	1	JGAF	
O=C(COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1)NCc1ccccc1Cl	29470972	JLYPQULJJQZYTM-OAQYLSRUSA-N	484.980	3.444	0	1	JGAF	
COc1oc(=O)c2cc(NC(=O)[C@@H](C)NS(=O)(=O)c3ccc(C)cc3)ccc2c1Cl	34492445	GBVJDBHXIVHBLW-GFCCVEGCSA-N	450.900	3.069	0	1	JGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)[C@H]3CCC[C@H](N4CCOC4=O)C3)cc2)cc1	34801738	HVGJVSYGPSRPHL-IPJJNNNSSA-N	488.562	3.105	0	1	JGAF	
CC(=O)O[C@H]1[C@@H](C(=O)c2cnc3sc(C(=O)c4ccc(Cl)cc4)cn23)O[C@@H]2OC(C)(C)O[C@@H]21	66100392	HBKQGEPKSJSECD-IYWMVGAKSA-N	490.921	3.271	0	1	JGAF	
CN(C)CCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1	82086215	CCPYILUDKSBGLN-FQEVSTJZSA-N	468.579	3.307	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)Cc1ccccn1)C[C@H](C)[C@H](OC)CN(C)C2=O	95687976	ZHTWHZLVOPBLSL-AXHZCLLHSA-N	496.608	3.005	0	1	JGAF	
CCCNC(=O)N1CC2(CCN(C(=O)CCC)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	95868900	JDDPYWLDZHPQEH-NRFANRHFSA-N	470.614	3.316	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C	95871917	BFTGCLOQSRGQAD-QZTZHPFYSA-N	454.571	3.046	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccc(OC)c4)cc3C(=O)N2C)O1	95888993	ULWCFMKACSNPHA-SSPYTLHUSA-N	495.576	3.244	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]2O[C@H](CC(=O)NCc3cccc(F)c3)CC[C@@H]21	95889333	AIJCDTFJRLMPMH-ODGPQVTHSA-N	495.551	3.261	0	1	JGAF	
CC[C@@H](Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N(C)OC)c2O)c(=O)c1=O)c1ccc(C)o1	116572424	JKZBOPKZKLCRDR-GFCCVEGCSA-N	483.930	3.032	0	1	JGAF	
CCOc1cnc(-c2ccc(NC(=O)Nc3ccc(C(N)=O)cc3)cc2)nc1N1CCOCC1	118176565	PJSXXNBTPHZGEK-UHFFFAOYSA-N	462.510	3.122	0	1	JGAF	
CC(C)[C@@H](O)/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	136446938	SKNLGWKCGJLAJY-XLZWKDLFSA-N	450.660	3.272	0	1	JGAF	
Cn1cc(-c2cc(C(=O)N3CCC[C@H]3CO)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1	144833082	CFECLLCUMPBDFB-QMHKHESXSA-N	457.452	3.463	0	1	JGAF	
O=C(c1cc(Cl)ccc1-n1nccn1)N1C[C@@H]2C[C@@H](C1)CN2c1ncc2cc(F)ccc2n1	169331586	HVXSUZLOKRFHBC-KSSFIOAISA-N	463.904	3.354	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1CC(F)(F)C[C@H](N)CO1	205635219	QYFKQWAZVKFMEO-ZANVPECISA-N	484.479	3.470	0	1	JGAF	
C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(F)c(OC(F)(F)F)c2)no1	221669691	NVQKTZLJBNQZPU-OPQQBVKSSA-N	498.393	3.443	0	1	JGAF	
Cc1ccc(C)c2[nH]c([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc12	586934570	CRWDFMACWRWBIN-INIZCTEOSA-N	455.989	3.287	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(Br)c(F)c3[nH]2)cc1	586940383	OKKIUSADEAGKLD-INIZCTEOSA-N	495.374	3.415	0	1	JGAF	
O=S(=O)(NCCc1nc2cc3cn[nH]c3cc2[nH]1)c1cc(Br)ccc1Br	586943158	PJQGJDVMXWINQK-UHFFFAOYSA-N	499.188	3.485	0	1	JGAF	
CCc1ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1	587045390	GHYXMQZBECKTLR-CJFIXGCPSA-N	472.659	3.137	0	1	JGAF	
COC(=O)c1cc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2cn1	587107934	FKDNYASIXPERCY-HNNXBMFYSA-N	454.430	3.289	0	1	JGAF	
COc1cc2c3c(c1)O[C@@]1(C(=O)[C@@H](c4ccc(O)cc4)Oc4cc(OC)cc(O)c41)[C@@H](C2)C3=O	587456146	SAVZVVOKDZVEDP-NLRIEGLYSA-N	460.438	3.461	0	1	JGAF	
Nc1ccc(O)c2c1C(=O)c1c(N)ccc(O)c1C21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587579836	QVCJKIFSRIKWTH-QHCPKHFHSA-N	482.448	3.418	0	1	JGAF	
CN(C)CCNC(=O)c1ccc(-c2cc3c(=N[C@H](CO)c4ccccc4)nc[nH]c3s2)cc1	653695861	ZYJYGLABXXBPIS-OAQYLSRUSA-N	461.591	3.217	0	1	JGAF	
COc1cc(NC(=O)C[C@@]2(C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc(OC)c1	962976678	NUCIQZMUTTUFED-HRAATJIYSA-N	454.857	3.478	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@H]1[C@H]1COC(C)(C)O1	963070577	VKDMYBCULUGNHB-UGNRZPKXSA-N	460.527	3.358	0	1	JGAF	
C[C@]12CC[C@H]3[C@@H](C=CC4=C[C@]5(CC[C@@H]43)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N35)[C@@H]1CC[C@@H]2O	963218506	SPIQVLQRLJJQBY-HDVVZLDJSA-N	488.632	3.073	0	1	JGAF	
CC1=C[C@@]23CC[C@@H]4[C@H]([C@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)C1(C)CCCCC1)C3=O)C4(C)C	1772592719	TZUOGYWEVBTEEN-GEWCVNITSA-N	458.595	3.091	0	1	JGAF	
CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc2oc(CN3CCOCC3)nc2c1	1857631682	ZVDIMSVTXZXRGE-UHFFFAOYSA-N	453.930	3.454	0	1	JGAF	
Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)[nH]c2ccc(C(=N)N)cc12	1857753798	BRYPPEXLQKCEQF-UHFFFAOYSA-N	458.522	3.287	0	1	JGAF	
COc1ccc2cc1Oc1cc(cc(OC)c1O)C=CC(=O)NCCCCNCCCNC(=O)C=C2	2356482547	PXTQTPSOXAZCQC-UHFFFAOYSA-N	495.576	3.234	0	1	JGAF	
CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O	2356633310	UCQAWKBVOLUUHM-WCIQWLHISA-N	453.576	3.464	0	1	JGAF	
C[C@@H]1CN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6C(=O)CC(C)(C)O5)C(C)(C)[C@H]3C[C@@]2(C1)C(=O)N4C	2356791514	IQJMIHBSMIPBRL-MHBHMBJTSA-N	477.605	3.362	0	1	JGAF	
COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCCC2=O)[C@@H]1c1c[nH]c2ccccc12	3960208	HNMFCMXPOYNDNZ-UIOOFZCWSA-N	488.588	3.224	0	3	JGAF	
COC(=O)[C@H]1CN(Cc2ccc(F)cc2)CCS(=O)(=O)N1Cc1ccc(C(F)(F)F)cc1	96020337	NRNFOMNJXJKGIZ-LJQANCHMSA-N	474.476	3.034	0	3	JGAF	
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)O[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O	13651476	WPUXZWKBJRFUJC-ROUUACIJSA-N	472.475	3.103	0	1	JGAF	
CC(=O)Nc1cccc(N2CCN(CCCCN(C)S(=O)(=O)CC3CCCCC3)CC2)c1	13703864	TYHOTEDHXUXEPY-UHFFFAOYSA-N	464.676	3.389	0	1	JGAF	
Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1N(C)c1nn[nH]n1	13746710	GSESSLUFFYEVQL-QHCPKHFHSA-N	495.547	3.238	0	1	JGAF	
CCOC(=O)[C@@H](Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCOCC2)cc1	13782196	BBXXWYDIKQFIFP-QHCPKHFHSA-N	453.539	3.179	0	1	JGAF	
COc1ccc([C@H](Cc2ccccc2)NC[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c(OC)c1	26821100	NVONZDIGDZLDEV-XUZZJYLKSA-N	486.590	3.388	0	1	JGAF	
O=C(COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1)NCc1ccc(Cl)cc1	29468996	YTSAPMCAWCFLKN-QFIPXVFZSA-N	484.980	3.444	0	1	JGAF	
CCNC(=O)Cn1c(-c2cccc(OC)c2)cn2cc(OCCCN3CCCCC3)cc2c1=O	58591135	GNSXCGRCXOXNQV-UHFFFAOYSA-N	466.582	3.168	0	1	JGAF	
C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N(C)C)c1ccc(NS(C)(=O)=O)c(F)c1	60326578	KNFKWUBYODUICL-NSHDSACASA-N	462.469	3.097	0	1	JGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@@H](C)CC	82165533	RQBQFZZDHQNQMG-NGYIFUPDSA-N	486.657	3.120	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1ccccn1)[C@@H](C)CO2	95693220	ZTXXWNNQGVNFQF-IMWIBFENSA-N	496.608	3.467	0	1	JGAF	
C[C@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)c1ccccc1	95885646	ZKOFYXRBCVEMOR-DEMACUESSA-N	467.566	3.095	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C(=O)N2C)O1	95891942	CWTLFDNKNGGUPO-VCOUNFBDSA-N	484.528	3.377	0	1	JGAF	
O=C(CC1CC1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2	95900424	HDZKHFXEQLFVHO-BOYVHMQCSA-N	476.573	3.395	0	1	JGAF	
O=C(Cn1c2c(c3cc(Br)ccc31)CC[C@@H](C(=O)O)C2)N[C@@H](Cc1ccccc1)C(=O)O	98208319	VVKCJZLVMZAHBK-BEFAXECRSA-N	499.361	3.405	0	1	JGAF	in-vitro
CN(C[C@H]1C[C@@H](C2=N[C@@H](c3cccc(OCc4ccccc4)c3)[C@H]3C(N)=NC=CN23)C1)N1CCNCC1	101101533	GUDFNEWEEHZYCE-YWRKFBSTSA-N	499.663	3.010	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2CC[C@H](F)[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccccc21	148345203	YQBWGHOBLJZOOP-LPHOPBHVSA-N	457.893	3.482	0	1	JGAF	
COc1cc(C(=O)O[C@H]2C[C@H]3C[C@H](OC(=O)c4ccccc4)[C@@H](C2)N3C)cc(OC)c1OC	199346549	KLRFPOWAXHODOU-HAGHYFMRSA-N	455.507	3.330	0	1	JGAF	
Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCNC(=O)CCc3ccccc3)=[N+]1[B-]2(F)F	205291074	ACTAAHZBMHAINS-UHFFFAOYSA-N	466.341	3.351	0	1	JGAF	
C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccnc(O)c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1	587177314	VNKAQUVOXAYOIV-PHIMTYICSA-N	481.507	3.027	0	1	JGAF	
COC(=O)[C@]1(O)Cc2cc(Cl)ccc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587552073	NDZRVJYWNIPARC-CTUHWIOQSA-N	452.846	3.363	0	1	JGAF	
CCn1ncc([C@]2(CN3CCOCC3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587764792	QYSRCQXDDOJFJD-SPLOXXLWSA-N	451.384	3.223	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCO3)N[C@@H](C)Cc2cc(Br)c(F)cc21	587837051	YZEKVNIQBZAKKA-WIUDPPPLSA-N	464.287	3.227	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(S(=O)(=O)N3CCOCC3)c2)N1	587843033	XXBAHEKUXZBYGO-SZNDQCEHSA-N	483.403	3.407	0	1	JGAF	
CC[C@@H](CO)NC(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1	1772578279	TYZBNPHUKQPPRC-SFHVURJKSA-N	478.515	3.452	0	1	JGAF	
COC(=O)C1=C(CN2CCCC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl	1772615714	UGXSCBLHFWNWMB-WMZOPIPTSA-N	492.960	3.393	0	1	JGAF	
CC(=O)[C@](O)(C(C)C)[C@@H]1O[C@H](O)[C@@H]2[C@@H]1O[C@@H]1C=C3C4=C(CC[C@]35C[C@@]215)[C@]1(C)CC[C@H](O)C[C@H]1CC4	2356708254	HZNJIGPIWMRGKV-DSMYLTRFSA-N	484.633	3.431	0	1	JGAF	
CCOc1ccc2nc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4c(C)noc4C)C3)sc2c1	6577065	MSKFNISYLYJKEA-CQSZACIVSA-N	464.569	3.339	0	3	JGAF	aggregator
CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCOCC2)cc1	3818576	UWKPTCMEPRANIC-ZJSXRUAMSA-N	473.614	3.281	0	1	JGAF	
O=C(O)C[C@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)n[nH]1)c1ccc2c(c1)OCO2	3820798	CTHYLBXDQVAGEJ-KRWDZBQOSA-N	450.495	3.314	0	1	JGAF	
C[C@@H](NC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1)c1ccccc1	9610585	IMDITQKAZYRMSG-OSPHWJPCSA-N	463.559	3.468	0	1	JGAF	
CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1	13488653	MGNVKEDNEHUAAL-OHSXHVKISA-N	494.632	3.336	0	1	JGAF	
N=C(N)c1cccc(CNC(=O)Cn2c(-c3ccccc3)cnc(NCCc3ccccc3)c2=O)c1	13526907	WIFYBFGHOLZHDA-UHFFFAOYSA-N	480.572	3.165	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NC(=O)C(C)C)c3)CC2)cc1	13703836	IACGINNKBMVURM-UHFFFAOYSA-N	472.655	3.470	0	1	JGAF	
CCN(CC)C[C@H]1CO[C@H]2c3nc4c5ccccc5n(C)c4nc3NC(=O)N2[C@@H](CN(CC)CC)O1	26824945	NUJBKIKYVPKVRI-OYRDERLMSA-N	495.628	3.393	0	1	JGAF	
CC(=O)O[C@@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1	40791380	ZEEYZPOVXZIYAU-BUGUNLLDSA-N	460.567	3.327	0	1	JGAF	
CC(=O)NCc1ccc2oc(=O)c(C(=O)Oc3cccc(I)c3)cc2c1	40860449	CDYHJEGUCMJHAV-UHFFFAOYSA-N	463.227	3.253	0	1	JGAF	
CC[C@H](N)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	45496423	SPMRYEMCEZYTQS-ZJZGAYNASA-N	476.621	3.048	0	1	JGAF	
CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccn(C)n3)c2)o1)C1CCCCC1	58590837	DZRVTYVYQGUGAM-HSZRJFAPSA-N	477.565	3.035	0	1	JGAF	
COc1cc2nc(N3CCCN(C)CC3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC	82125550	VMQCXHRAWDKXGR-UHFFFAOYSA-N	451.527	3.130	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2OC)N(C(=O)c2cc(OC)ccc2OC)C1	82198002	IQPRPCPEZVENLK-IRLDBZIGSA-N	470.566	3.429	0	1	JGAF	
CN1C(=O)CCCc2cc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)ccc21	84713147	AHLIOYKRAKANRB-BBNYVJOESA-N	452.946	3.261	0	1	JGAF	
CN1CCN(CC(=O)N[C@@]2(c3ccc(Cl)cc3)C(=O)Nc3c(Cl)cc(Cl)cc32)CC1	95555043	CZACEVZRMSZQOU-OAQYLSRUSA-N	467.784	3.206	0	1	JGAF	
Cc1ccc(C)c(CC(=O)N2Cc3[nH]nc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)c3C2)c1	95605311	FAHNWDHVWRHFQB-UHFFFAOYSA-N	472.593	3.116	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95717018	NKLSEYRUEMFGSG-YYDVJCTNSA-N	474.623	3.299	0	1	JGAF	
NC(=O)C12CC3C[C@H](C1)C(OC(=O)N1CC[C@@H](Nc4ncccc4C(F)(F)F)C1)[C@H](C3)C2	101371272	SBCGRJJTBCEEND-UQSNSUEUSA-N	452.477	3.403	0	1	JGAF	
COc1cc(N2Cc3cn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCC(C)(C)OC(=O)CN	118220427	FRJWIYWKCXHSBG-UHFFFAOYSA-N	484.940	3.354	0	1	JGAF	
C[C@H]1c2nnc(CF)n2[C@H](C)CN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F	208092147	MWHSAJKZFXFZTL-KGLIPLIRSA-N	464.476	3.492	0	1	JGAF	
Cn1cc(-c2cn(-c3cccc4c3c(C(F)(F)F)nn4-c3ccc(C(N)=O)cc3N)cn2)cn1	216129173	QHFLQCQZLKYKJT-UHFFFAOYSA-N	466.427	3.312	0	1	JGAF	
O=C([C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCC[C@H](O)C1	225152752	MAOCFORFTFGOFB-JSGCOSHPSA-N	481.603	3.426	0	1	JGAF	
COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NC[C@@H](C)O)cc1OC	299873966	AQESADXKHBFEER-WRWLIDTKSA-N	483.005	3.034	0	1	JGAF	
Cc1csc([C@@](O)(Cc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)C(F)(F)F)n1	587094061	JCAKGABTMZINJC-SFHVURJKSA-N	450.446	3.380	0	1	JGAF	
N[C@@]12C[C@@H]1CN(c1ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc1-c1cncnc1)C2	1772619364	CIDAJARBKHABRA-QVKFZJNVSA-N	456.428	3.227	0	1	JGAF	
Cc1nc(-c2ccccc2)c(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)s1	1857656156	BHOHNPRBDKSANZ-UHFFFAOYSA-N	496.614	3.011	0	1	JGAF	
CC(=O)O[C@@H]1CO[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)CCCC(CO)=C3C2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	2356331909	VOZNBQLIGQEEPQ-ZRMLBKHOSA-N	496.597	3.212	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@](O)([C@@H](C)O)[C@@]12C	2356436372	JZKGJYPKQLGWPM-SIIYEYAFSA-N	450.616	3.105	0	1	JGAF	
C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C=C[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356832185	HZVWNPNAIHDPFA-ORKBKLKHSA-N	497.698	3.173	0	1	JGAF	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NN1C(=O)CC(=O)N(c2ccccc2)C1=S	1863328	CFEFNWUCQQUWEK-NSHDSACASA-N	452.319	3.342	0	1	JGAF	
CC(C)CCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C	27212373	JYXIUEFMDOHZNI-FBPBVXOASA-N	455.684	3.254	0	1	JGAF	
Nc1ncnc2c1ncn2[C@H]1CCC[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@@H]1O	28238731	CBGJUWODFHKZHS-UMFSSWHCSA-N	483.620	3.270	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)c4ccc(F)cc4)cn3)nc2n(CCC)c1=O	28566423	DVLLEQDRWZECAH-UHFFFAOYSA-N	465.485	3.169	0	1	JGAF	
CC(=O)Cc1cc(O)cc2c1C(=O)C[C@](C)(Cc1cc(=O)c3c(CC(C)=O)cc(O)cc3o1)O2	40848430	GEBKTFOJHPZDJE-SANMLTNESA-N	464.470	3.434	0	1	JGAF	biogenic
CN1CCN(CC(=O)N[C@@H]2CC3(N(C)C)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1	58537917	JMAOZDWVBBGYDL-YSPZNPPASA-N	460.666	3.400	0	1	JGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@@H](C)CC	82165535	RQBQFZZDHQNQMG-BPUDTRNYSA-N	486.657	3.120	0	1	JGAF	
O=[S@@]1[C@H]2C[C@H](S(=O)(=O)Oc3ccc(O)cc3)[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1	84653419	VWAPPCBDNGJJNO-AZRZIAJFSA-N	484.551	3.395	0	1	JGAF	
CN1c2ccc(-c3ccc(C(=O)N4CCC(CCO)CC4)cc3)cc2-c2[nH]ncc2S1(=O)=O	95589460	FADYFQASOSLUAS-UHFFFAOYSA-N	466.563	3.117	0	1	JGAF	in-vitro
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3C)cc2OC[C@@H](C)N(C)C[C@@H]1C	95692424	VMCYUUKPCWGJCJ-YCRNBWNJSA-N	489.638	3.232	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccc(F)c1	95901692	OPNBGVGHIKRRPP-RIPRBREISA-N	468.525	3.265	0	1	JGAF	
CCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@H](CO)O1	95903133	KFOACEMMMUKWEO-KCLKCTNDSA-N	457.502	3.380	0	1	JGAF	
NC(=O)C12CC3C[C@H](C1)C(OC(=O)N1CC[C@H](Nc4ncccc4C(F)(F)F)C1)[C@H](C3)C2	101371333	SBCGRJJTBCEEND-JXCVWBONSA-N	452.477	3.403	0	1	JGAF	
CC(C)(N[P@@](=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1)C(=O)O	102180819	PDFRPHWMYDLTGH-SRXHIQADSA-N	472.442	3.182	0	1	JGAF	
Cc1ccc(-n2nc(-c3ccc(N[SH](=O)=O)cc3)cc2NC(=O)c2cnn3cccnc23)cc1	143363030	LDTTUYVBNXADJR-UHFFFAOYSA-N	473.518	3.081	0	1	JGAF	
COc1cc([C@H]2CCN(CCO)C[C@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1	222888805	UVPQQVIBGBMPDZ-HYBUGGRVSA-N	489.576	3.300	0	1	JGAF	
COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)n2)c(Cl)c1	223560094	JPBZAFYFPRSQGL-GTNSWQLSSA-N	461.803	3.411	0	1	JGAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(OCCn4cc(C(=O)O)nn4)c(Cl)c1)[C@@H](C2)C3=O	587419888	NGHQGTLIYZBEOG-QKKBWIMNSA-N	455.854	3.206	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(O)nc(=O)n(Cc3ccccc3)c2N)N1	587755901	BMCZYSZNWTUREL-ADLMAVQZSA-N	459.319	3.105	0	1	JGAF	
Cc1nn(C)cc1[C@@]1(CCN2CCOCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587758156	QDQRHFOBIGANNP-LHSJRXKWSA-N	451.384	3.130	0	1	JGAF	
CC[C@@]1(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)CC(=O)c2ccccc2C1	587960837	NUVCOIVNNPQXIN-DEOSSOPVSA-N	453.564	3.352	0	1	JGAF	
CCO/C(O)=C1\C(C)=NC(=S)N[C@H]1c1c(OCC(=O)N2CCOCC2)ccc2ccccc12	617981670	PNKRQMJMVMQOML-IAMBOQNYSA-N	469.563	3.274	0	1	JGAF	
CS(=O)(=O)c1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3cccs3)C2)cc1	653749458	XAZVLDMIWJGFDJ-LJQANCHMSA-N	461.590	3.155	0	1	JGAF	
COc1ccc2c(c1OC)[C@@](c1ccccn1)(c1ncc[nH]1)N(C(=O)c1ccccc1N)CC2	963134049	BBBYBGHROCHFKO-SANMLTNESA-N	455.518	3.395	0	1	JGAF	
Cc1[nH]nc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(N3CCOCC3)n2)c1C	1772610733	TUVDQEGJPBWCTO-UHFFFAOYSA-N	466.571	3.291	0	1	JGAF	
O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c(CO)[nH]c4ncc(F)cc34)ncc2F)C1)N1CC[C@@H](F)C1	1772625729	LQBVOOKTLSYAOP-VHDGCEQUSA-N	489.502	3.267	0	1	JGAF	
O=C(NCc1cccnc1)Nc1ccc(CNC(=O)c2ccc(CN3CCOCC3)cc2)cc1	1857762658	LSJOESRXBUYLFU-UHFFFAOYSA-N	459.550	3.166	0	1	JGAF	
CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(NS(C)(=O)=O)cc3OC)ncc21	1911580831	JVVFSGBLMWRDED-UHFFFAOYSA-N	468.539	3.348	0	1	JGAF	
COc1ccc(-c2noc(CCC(=O)NCCCN3CCN(c4ccccc4F)CC3)n2)cc1	9561617	QJTXGMAZDDITGM-UHFFFAOYSA-N	467.545	3.145	0	3	JGAF	
COc1ccc([C@H](CC(=O)N2CCOCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1	13661459	OVSAKKCOQXZPQD-IBGZPJMESA-N	453.491	3.200	0	3	JGAF	
COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CCOCC2)cc1OC	767151	NTEAZNDNSGJJGA-PZJWPPBQSA-N	475.339	3.417	0	1	JGAF	
CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)CC(=O)c1ccccc12	1545195	CXXGJFDTPWYQNM-HSZRJFAPSA-N	461.606	3.378	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@@H]2C(=O)NCCN2CCOCC2)cc1	4080867	WBILCNYECYLYGH-GGAORHGYSA-N	474.964	3.085	0	1	JGAF	
COc1cc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3ccco3)c2=O)cc(OC)c1	25209704	JWHUEGURTCNPIV-CVEARBPZSA-N	478.505	3.362	0	1	JGAF	biogenic
CC(C)(C)OC(=O)CC[C@@]1(C(N)=O)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1	36376027	PIXILRNRMRRSLQ-ATIYNZHBSA-N	468.550	3.312	0	1	JGAF	
Cc1cc(CN2CCN(C)CC2)ccc1NC(=O)CSc1nnc(C)n1-c1ccccc1	38151349	NCUOTEHZEQAFPV-UHFFFAOYSA-N	450.612	3.362	0	1	JGAF	
Cc1cnc(CN2CC(=O)N(CC(C)C)c3c(Cl)nc(N)nc32)c(C)c1Br	43075472	ZWVWFCCSBXKBDU-UHFFFAOYSA-N	453.772	3.496	0	1	JGAF	
O=P(O)(O)O[P@](=O)(O)O[P@](=O)(O)Oc1c[nH]c2cc(Cl)c(Br)cc12	71789841	IOIDFUCAHOCNDZ-UHFFFAOYSA-N	486.428	3.289	0	1	JGAF	
CC(=O)N1CCN(c2ncc(C(=O)NCCc3cccc(F)c3)c(-c3cccc(C)c3)n2)CC1	82146563	JADLLJQPIGMGTO-UHFFFAOYSA-N	461.541	3.232	0	1	JGAF	
CO[C@@H]1COCC[C@@H]1N[C@H]1C[C@@H]2CCC[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	95593980	SQIBVAVXYSKQBW-MOQVETKJSA-N	467.532	3.328	0	1	JGAF	
C[C@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)c1ccccc1	95886015	GJTYTIMKVRFBBJ-FPVDIDMMSA-N	485.556	3.234	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N2C)O1	95888343	SHGFIOKHKRZEHN-SFLYRZDNSA-N	479.577	3.165	0	1	JGAF	
CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4Cl)cc3C(=O)N2C)O1	95888909	UHDLLTHCROIAGO-NYSBEXSLSA-N	471.941	3.109	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)Nc3cccc(OC)c3)O[C@@H]1CO2	95891888	AXZNPEDMUPCRIF-XKCSPQBFSA-N	481.549	3.453	0	1	JGAF	
CCc1ccc(C(=O)C(=O)N2[C@H]3CCC[C@H]2[C@H]2c4c(cc(OC)cc4OC)CCN2C3=O)cc1	100405934	VFIYIAGXMXFOIY-HFMPRLQTSA-N	462.546	3.338	0	1	JGAF	
Cc1ccc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)cc1F	118806611	MUFKQBYNDBPEJX-UHFFFAOYSA-N	498.566	3.498	0	1	JGAF	
Cc1ncc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@@H](N)CC3)[nH]1	142293883	XGVWQSKYDGYOQS-VXKWHMMOSA-N	475.014	3.329	0	1	JGAF	
NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1	168416702	SUFJAPSZNMGYPC-VTYCOLDWSA-N	486.410	3.376	0	1	JGAF	
CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1C(=O)N1CC[C@@H](O)C1	220098142	FMLRWCVUMHQGBE-OAHLLOKOSA-N	481.578	3.254	0	1	JGAF	
C[C@H](O)[C@H]1CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O[C@H]5C[C@H](O)[C@H](O)[C@@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]12C	255255292	OONXNTUZEDPBLV-NXILFZDLSA-N	464.643	3.303	0	1	JGAF	
O=C1C(=O)N(C[C@H](CO)NCCCNc2ccnc3cc(Cl)ccc23)c2ccc(F)cc21	299826395	HCQQNGHCGCVRJQ-MRXNPFEDSA-N	456.905	3.009	0	1	JGAF	
CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1	586937669	RQRNMERHWAPSHX-FQEVSTJZSA-N	459.641	3.087	0	1	JGAF	
CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587438961	SDVWGLZHTGMWNZ-HHJKRLRDSA-N	451.475	3.013	0	1	JGAF	
COC(=O)C[C@H](C)Cc1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1	587784062	DQWGNCHJKIAQSN-GOSISDBHSA-N	463.582	3.304	0	1	JGAF	
CCOC(=O)C[C@@]1(CNC(=O)OC(C)(C)C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962702674	SGHLQNABHKJYBH-QRWLVFNGSA-N	478.439	3.117	0	1	JGAF	
CS(=O)(=O)[C@@H](c1nc2ccccc2[nH]1)[C@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962923571	FNLFERAZDNSOOW-RJGXRXQPSA-N	493.541	3.487	0	1	JGAF	
C[Si](C)(c1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1)c1ccccc1CO	963227120	MJRQWTXYGCOEMY-BDYUSTAISA-N	468.629	3.238	0	1	JGAF	
C[C@@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C[C@@H](C)N4C(=O)C3CC3)CC2)C1	9429340	BBRAAXAWGJAMBF-QZTJIDSGSA-N	473.639	3.033	0	3	JGAF	
Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCCCN3CCCC[C@H]3C)cc1CC2	9441744	QAYJVAKNRUACCA-GOSISDBHSA-N	467.614	3.167	0	3	JGAF	
CC(C)(C)n1nnnc1[C@H](c1cccs1)N1CCC2(CC1)C(=O)NCN2c1ccccc1	95569681	LHJCDHJSSVFBIT-IBGZPJMESA-N	451.600	3.008	0	3	JGAF	
C=CCNC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccc(SC)cc4)ccc3NC(=O)[C@@H]2C1	12604768	PCMCODAGDCRVFJ-UWJYYQICSA-N	450.564	3.486	0	1	JGAF	biogenic
C[C@@H](O)[C@@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O	13367877	JEEJYUDPFTZKDZ-ISNDBANDSA-N	487.593	3.089	0	1	JGAF	
O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc(-c2ccsc2)nc1	13803232	JSXUDXGPZPGJOP-OFNKIYASSA-N	498.649	3.461	0	1	JGAF	
COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)Nc2ccc(F)c(Cl)c2)cc(OC)c1OC	40916094	WXSBCFUNXZCXIL-OAHLLOKOSA-N	468.865	3.107	0	1	JGAF	
CC(C)NC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3cccs3)[C@H](O)CC[C@H]2[C@]1(C)CO	43553834	KKDKJQYAUGRYHR-ZWALLPKMSA-N	466.644	3.443	0	1	JGAF	biogenic
CN1CCN(Cc2c3c(nc4cc5c(cc24)OCCO5)-c2cc4ccccc4c(=O)n2C3)CC1	58540835	UBENEGZLBRQLCJ-UHFFFAOYSA-N	454.530	3.097	0	1	JGAF	
CC(C)N(Cc1cn(Cc2ccccc2F)nn1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	64415792	SACUYLAKTGKMIA-DEOSSOPVSA-N	485.514	3.134	0	1	JGAF	
C[C@H](CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	64624778	CPKBPCHJXMSTOE-PZOKVQEKSA-N	452.676	3.353	0	1	JGAF	in-vitro
CC[C@@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccno1	72114313	JRBPBSBZQVUFNQ-SFHVURJKSA-N	451.552	3.437	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2cccnc2SC)C1	82198253	NKSVOVVTNGJQPZ-TYPHKJRUSA-N	457.596	3.053	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)NCCCSC)c1	82218326	YFJBEHOTHIYKEL-IFMALSPDSA-N	472.607	3.373	0	1	JGAF	
O=C(NCCCCc1nc2nc(N3CCCC[C@H]3CCO)ccc2[nH]c1=O)OCc1ccccc1	82231586	MSUQTQXHABYAEL-FQEVSTJZSA-N	479.581	3.309	0	1	JGAF	
CN1CCC(C(=O)NCCCNc2nc(Nc3cccc(F)c3)ncc2Br)CC1	95562274	FFNGHOBDCPKRLD-UHFFFAOYSA-N	465.371	3.382	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccccc2C(=O)O)C[C@H]1C	95687119	YZVWCNZQOHIVOE-GAKIBJFNSA-N	497.592	3.349	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C	95691181	OBNHYLURRDQSSE-IEGUWTFLSA-N	460.619	3.433	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)Cc1cncnc1	95700920	NMRVLNAEBWXLOZ-ZYLNGJIFSA-N	496.633	3.044	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@H]1CN(C)Cc1ccccc1	95701601	MJPBHSNFDSRAID-FHAGJXEFSA-N	460.578	3.496	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(Cl)cc2)O1)NCCc1ccccc1	95887191	CXJRMLHIKXWLHJ-OJJQZRKESA-N	473.013	3.198	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4OC)cc3C(=O)N2C)O1	95888215	JJYNCQZLHYPURO-NYDSKATKSA-N	496.564	3.246	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)Nc3cccc(OC)c3)O[C@@H]1CO2	95891890	AXZNPEDMUPCRIF-IEIRFRATSA-N	481.549	3.453	0	1	JGAF	
CNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@@H](C3)O4)c3cnn(C4CCC(=O)CC4)c3n2)cc1	101313202	WRCVEGVPVQBJJW-PMACEKPBSA-N	475.553	3.296	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(CCNC(=O)N2CCc3cc(S(C)(=O)=O)ccc32)CC1	103271268	RKQRWRDNVNISMI-UHFFFAOYSA-N	451.589	3.199	0	1	JGAF	
C[C@H](NC(=O)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1)c1ccnn1C	114891568	XOVZEOLIOJODHZ-IBGZPJMESA-N	458.566	3.417	0	1	JGAF	
Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2cccc(CN3CCN(C)CC3)c2)cc1	117308103	FLCLHXMTMSHLQL-UHFFFAOYSA-N	453.612	3.252	0	1	JGAF	
COc1ccc2cc1-c1cc(ccc1OC)[C@H]1C[C@@H](O)[C@@H](O)[C@@H]3CCC[C@H](C[C@H](O)CC2)N31	238765837	NHAMBFHTELHJSW-XQRYJEPVSA-N	453.579	3.458	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC	299875411	CXEAJKOYPBRHDH-CZBCANIZSA-N	499.520	3.337	0	1	JGAF	
O=C(NC[C@H]1CCCO1)[C@@H]1C[C@H](O)CN1c1nc(-c2cc(F)c(Cl)cc2Cl)cs1	299884378	SXQQYJPUHCRQNE-RVPKQNPDSA-N	460.358	3.491	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc(CN(C)S(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1	586929512	XAEXRPVRAPOFPM-UHFFFAOYSA-N	471.004	3.115	0	1	JGAF	
Cc1c(F)ccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c12	586937978	TUSJZQXKMXMWQW-MRXNPFEDSA-N	459.952	3.118	0	1	JGAF	
O=C1COc2cc3[nH]c(-c4ccccc4NS(=O)(=O)c4ccc5c(c4)OCCO5)nc3cc2N1	586950270	STOOXWUQCCFYTG-UHFFFAOYSA-N	478.486	3.133	0	1	JGAF	
COc1ccc(-c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c(I)c1	587180110	MGIXFIZMHPYNAJ-UHFFFAOYSA-N	457.293	3.093	0	1	JGAF	
CCn1cc([C@]2(CN3CCOCC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cn1	587339915	GVLADLFLFVVQPC-NOZRDPDXSA-N	451.498	3.334	0	1	JGAF	
CNCC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1	653887149	URRXEWDNSQBJIA-UHFFFAOYSA-N	494.003	3.385	0	1	JGAF	
COCO[C@@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C[C@H]1O	1772636733	XAFWCCIFPPZXSN-RTBURBONSA-N	463.412	3.247	0	1	JGAF	
C[C@@H]1CN(c2ccnc3cc(O)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1	1857568757	WTVWCCVEEKSQEK-HIFRSBDPSA-N	460.460	3.056	0	1	JGAF	
COC[C@H](C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(C)=O)C2	1857591742	CLOSQPDXGHYOFH-HNNXBMFYSA-N	475.540	3.154	0	1	JGAF	
O=C(c1ccc(Cl)cc1)N1C[C@H]2COCCN2C2(C1)CN(C(=O)c1ccc(C(F)(F)F)cc1)C2	2356289120	PUACBVDRTSHFFB-FQEVSTJZSA-N	493.913	3.410	0	1	JGAF	
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCN3CCC(Cc4ccccc4)CC3)C2)cc1	201442266	MNGMDFJVQCEJSE-VWLOTQADSA-N	483.678	3.467	0	3	JGAF	
CC(=O)N1CCC2(CC1)C[C@H](NCc1ccccc1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2	777706	CQBBGZOYYQEULU-CPJSRVTESA-N	478.637	3.361	0	1	JGAF	
NC(=O)c1cc(S(=O)(=O)NCC2CCC(C(=O)Nc3ccc(Cl)cc3)CC2)cs1	8619147	GMAVHKSKYIVNNV-UHFFFAOYSA-N	455.989	3.224	0	1	JGAF	
COC[C@@H](C)Oc1nc(N2CCCCC2)c2nc(O[C@H](C)COC)nc(N3CCCCC3)c2n1	13583358	OOKAJLKHXSMCRR-QZTJIDSGSA-N	474.606	3.228	0	1	JGAF	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)NCc2ccc(F)cc2)C(=O)[C@@]31C	15955922	HEJJJSNFWORZEC-DLUDVSRJSA-N	464.497	3.056	0	1	JGAF	biogenic
Cc1cc(C(=O)NCCCN2CCN(C)CC2)c2c(C)nn(-c3cccc(Cl)c3C)c2n1	20579125	OBIWULGJIREUQF-UHFFFAOYSA-N	455.006	3.366	0	1	JGAF	
O=C(O)COC/C=C\C[C@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2	26013375	OJCXSLRBKTUEHO-NEGYRLEJSA-N	493.528	3.016	0	1	JGAF	
CCNC(=O)c1ncccc1NCC(=O)N1CCC(Oc2ccccc2C(F)(F)F)CC1	28704856	DJZYVEWBADVRAW-UHFFFAOYSA-N	450.461	3.332	0	1	JGAF	
COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@@H](C(C)(C)O)[C@@](C)(CCC(=O)O)[C@H]1C2	31160817	NNOMPFCNQCRAIO-IIYTZCCASA-N	462.539	3.007	0	1	JGAF	
CCOC(=O)C(C)(C)N[P@@](=O)(c1ccc(-c2nc(N)sc2CC(C)C)o1)N1CCOCC1	40953823	UOSZOQBWMDNZCM-HKBQPEDESA-N	484.559	3.266	0	1	JGAF	
Cc1ccc(-c2ccc(S(=O)(=O)Nc3cc(N4C[C@H](C)N[C@H](C)C4)c[nH]c3=O)cc2F)o1	43173801	NGLHGQXWJRSLED-OKILXGFUSA-N	460.531	3.070	0	1	JGAF	
CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccnc(C)c4)cc3)nc21	45338482	IPVLXKJQJCLTKU-UHFFFAOYSA-N	459.514	3.092	0	1	JGAF	
Cc1cc([C@H](OC[C@@H](O)Cn2cncn2)c2ccncc2)c2cc(Br)ccc2n1	49066613	USPCFGLXXVBSRU-LAUBAEHRSA-N	454.328	3.459	0	1	JGAF	
COC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1	82086153	NKBCCXATNLSGNO-LJQANCHMSA-N	456.520	3.316	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	82207820	MJLFVRLDLQKBST-XLNTUCKNSA-N	483.005	3.177	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4Cl)cc3C(=O)N2C)O1	95889466	OHGZFJGEKQRUJI-BSLALVQMSA-N	485.968	3.499	0	1	JGAF	
Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)NC4CCCC4)O[C@H]2CO3)no1	95893240	OWLQYYZEQLHDAT-JZWVFAODSA-N	496.564	3.065	0	1	JGAF	
CN1CCN(c2ccc(Nc3nc4cccc(-c5ccc(NS(C)(=O)=O)cc5)n4n3)cc2)CC1	96169609	IEBAAPQETUULGZ-UHFFFAOYSA-N	477.594	3.263	0	1	JGAF	
COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@@]34O[C@](OC)(CC[C@@]3(C)[C@@H]1C2)OC4(C)C	100772613	ZVFMDVFPBVFGPG-NFZZFWQLSA-N	474.550	3.413	0	1	JGAF	endogenous,in-man
CC(=O)O[C@]12C=C(C)[C@@H]([C@@H](C)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12	101177554	RAMUXFACRQWRIT-OVLHHUFNSA-N	479.621	3.108	0	1	JGAF	
CN1CCN(CCCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccc(F)cc2Cl)CC1	104187660	LFEKNILSLIRVKH-GMAHTHKFSA-N	458.965	3.325	0	1	JGAF	
CNC(=O)CN1c2ccccc2N(C2CCN([C@@H]3CC[C@H]4CCCC[C@@H]4C3)CC2)S1(=O)=O	253810650	VZLSLBVSXDAJEI-SFHLNBCPSA-N	460.644	3.127	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C[C@H]4CCOC4)ncc3C)C2)cc1	261165828	RWUXZNQRBDXWSF-JXHRLWIKSA-N	453.587	3.113	0	1	JGAF	
COc1cc2oc(-c3cccc(OC(=O)N4CCN(C)CC4)c3)cc(=O)c2c(OC)c1OC	299871159	XXVZWVVAMKQCIZ-UHFFFAOYSA-N	454.479	3.232	0	1	JGAF	
O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	587168136	SPZGOCJRZVATKH-FQEVSTJZSA-N	473.530	3.092	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2c(C)nn(C)c2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587342870	QFABPWUBLMSDEO-RDGATRHJSA-N	466.465	3.268	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(O)nc(=O)n(CCc3ccccc3)c2N)N1	587759943	MZCGBUINWYOBAK-BUXKBTBVSA-N	473.346	3.299	0	1	JGAF	
C[C@@]1(c2cc3ccccn3c2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963666112	JMNYNCKLQCJUDN-VBOOUTDYSA-N	469.541	3.235	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2nc(C(F)(F)F)co2)C[C@@H]1c1ccccc1F	1772642522	BCATUFVDONBXRB-MRXNPFEDSA-N	475.464	3.047	0	1	JGAF	
O=c1[nH]c(Br)c[nH]c1=NS(=O)(=O)[C@@H](c1cc(Cl)cc(Cl)c1)C(F)(F)F	1857557103	ZQBVMKBDNZGGFZ-VIFPVBQESA-N	481.077	3.306	0	1	JGAF	
Cc1cc(-c2ccc3c([C@@H]4C[C@H]5C[C@H]5C[C@H]4C(=O)Nc4cn(C)nc4C(N)=O)noc3c2)n[nH]1	1857605003	DOEDYJBPQFIIMB-YALNPMBYSA-N	459.510	3.127	0	1	JGAF	
CCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1cc(C(C)(C)C)ccc1O	1857769497	PAOJOHTYHBWEAR-UHFFFAOYSA-N	485.585	3.035	0	1	JGAF	
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc2c1O[C@H](CO)[C@H](c1ccc(O)cc1)O2	2356322262	KZAXJDDGQNNFSI-VWNXMTODSA-N	464.426	3.459	0	1	JGAF	
COc1ccc2c3c(n(C(C)=C(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@@H]3O	2356661452	BOFFNKYESMKUPP-UMCFOFDKSA-N	479.577	3.497	0	1	JGAF	
O=C(c1ccco1)N1CCC(c2nc3n(Cc4c(Cl)cccc4Cl)[nH]nc-3c(=O)n2)CC1	103743629	JEGHFLWUBPTRDO-UHFFFAOYSA-N	473.320	3.434	0	3	JGAF	
COc1ccc(NC(=O)CN2[C@H]3CCC[C@@H]2C[C@@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C3)cc1	263590326	OHGNYEANIDSCBZ-MZADTFQBSA-N	497.592	3.475	0	3	JGAF	
CCN1c2ccccc2[C@@H]([C@@H](SC)S(=O)(=O)c2ccc(C)cc2)c2c1[nH]c(=O)n(C)c2=O	1628603	NWEOEWFCJMZXNX-GCJKJVERSA-N	471.604	3.148	0	1	JGAF	
COCCCNC(=O)c1ccc2c(c1)[C@H](NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2	2491557	NEXCREQOHCJVFQ-XMMPIXPASA-N	465.594	3.447	0	1	JGAF	
COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ncn(-c3ccccc3Cl)n2)cc1	3972201	OXSJNGDTLSLRIV-FQEVSTJZSA-N	484.988	3.302	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)CC(C)C	4381811	RUIYUMXARXRRHC-ONTIZHBOSA-N	471.623	3.127	0	1	JGAF	
CN1CCCC[C@@H]1C(=O)N1CCC(Oc2cccc(CN3CCN(c4ccccn4)CC3)c2)CC1	20207208	NEVUAAONODTDGZ-AREMUKBSSA-N	477.653	3.258	0	1	JGAF	
CC(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O	29401661	OMCUMKUZXWFIDW-RPBOFIJWSA-N	487.604	3.326	0	1	JGAF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)O	31425226	CBOVWLYQUCVTFA-WPWXJNKXSA-N	492.612	3.142	0	1	JGAF	biogenic,in-vitro
Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1	45357910	RAOFVTJVOVNPMR-UHFFFAOYSA-N	475.553	3.164	0	1	JGAF	
COC(=O)C1=C(C(=O)OC)[C@H]2N(Cc3ccccc3)c3ccccc3[C@@]23CCC(=O)N(CC2CC2)C3=N1	66129423	YVPBHKDBDXZUBJ-IRPSRAIASA-N	499.567	3.358	0	1	JGAF	
COc1ccc(CCNc2nc(N3CCOCC3)nc3cc(OC)c(OC)cc23)cc1OC	82128594	UZYZJWFGHMIPLB-UHFFFAOYSA-N	454.527	3.155	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccc(F)c1	95571024	OGUMJARTEHRGNP-RXDHMRHRSA-N	491.519	3.174	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)C1CC1	95702121	OMPBOIABKLXAGH-SEPYTNNBSA-N	490.597	3.130	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C)CC31CCN(S(=O)(=O)c2cccc(C)c2)CC1	95865033	LYZVKKQDPQACMP-QHCPKHFHSA-N	483.634	3.197	0	1	JGAF	
Cc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(Br)cc4[C@@H]32)c1	95878116	ZPKPJNAVBKFXPL-LSTHTHJFSA-N	451.386	3.320	0	1	JGAF	
CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3cccc(CN4CCC(O)CC4)c3)n2)cc1	96315967	SVDIZPBCTLXSOH-UHFFFAOYSA-N	453.568	3.215	0	1	JGAF	
Cc1nc2ccc(-n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3S(=O)(=O)C4)cc2s1	112931619	KRMUQSJATKUTQW-UHFFFAOYSA-N	480.571	3.217	0	1	JGAF	
C[C@@H](O)c1cc(C(=O)NS(=O)(=O)N2CCC2)c(F)cc1OCC12CC3CC(CC(C3)C1)C2	216252131	SPCXWILEHASPRM-KWJFTMPMSA-N	466.575	3.155	0	1	JGAF	
COC(=O)[C@@H](C)Cn1c(=O)cc(Nc2ccc(OC(C)C)cn2)n(Cc2ccc(Cl)cc2)c1=O	219529425	FPPXRDZKTSQYBF-INIZCTEOSA-N	486.956	3.447	0	1	JGAF	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1	587204746	SMEUXGRQQOYUJF-GOSISDBHSA-N	477.974	3.096	0	1	JGAF	
C=C1C=C(C)N2N=C(C(=O)n3nc(-c4ccc(N(CC)CC)cc4O)c4ccccc4c3=O)NC2=N1	587667191	IHFKQVUPFBTEEK-UHFFFAOYSA-N	483.532	3.261	0	1	JGAF	
C[C@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C(F)(F)F)n3)c2)c2cncc(F)c21	1772643732	ZTYDFTUPXZZYMQ-GFCCVEGCSA-N	490.417	3.209	0	1	JGAF	
CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccn2)cc1	1857546272	HDVAHCPNCUOURG-QFIPXVFZSA-N	480.590	3.138	0	1	JGAF	
COCc1ccc(-c2cc3c(=N[C@@H](C)c4nn(C)cc4F)c(C(N)=O)c[nH]c3cc2F)cn1	1857578801	LQBPKSZZZCDYEW-LBPRGKRZSA-N	452.465	3.149	0	1	JGAF	
COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCC1CCN(CCO)CC1	1857761362	DBZBUYYDHCFRPY-UHFFFAOYSA-N	475.659	3.050	0	1	JGAF	
OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@H](NCc2ccccc2Cl)C[C@H]1O	2356305604	PXFZEYALLZDMLY-NEUULRRLSA-N	453.970	3.399	0	1	JGAF	
C[C@@H](C=CC[C@@H](C)CO)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356512893	JDYBYLDAGNFGGW-BYSACUQHSA-N	450.660	3.129	0	1	JGAF	
CN[C@H](CC(C)C)C(=O)N[C@@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@H]2C1	2356874301	YURXMOCUAPSCRA-NLSFWIRASA-N	466.557	3.168	0	1	JGAF	
COc1cc(NC(=O)c2sc3nc(C)nc(N4CCOCC4)c3c2C)cc(OC)c1OC	2911550	TXVUZDPVNYCGGX-UHFFFAOYSA-N	458.540	3.423	0	3	JGAF	
O=C(O)C[C@@H](c1ccc2c(c1)OCC2)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O	1490253	WURWJPCCHUZQHY-NRFANRHFSA-N	450.539	3.261	0	1	JGAF	
Cn1nnnc1-c1cccc(NC(=O)NC[C@@H]2CCCN(CCCc3ccc(F)cc3)C2)c1	3948516	QQUPACWFQWPKMM-IBGZPJMESA-N	451.550	3.483	0	1	JGAF	
O=C(NCCN1CCOCC1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F	4049078	KRGIIDZSDPFJOD-TZIWHRDSSA-N	476.346	3.128	0	1	JGAF	
COc1cc([C@@H]2Oc3c(O)cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)cc3[C@@H]2CO)ccc1O	14709107	SFNRHEPTJDJBPD-PSLXWICFSA-N	480.425	3.206	0	1	JGAF	endogenous,in-man
CCN(CC)CC(=O)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2	14964671	ATSIBVUWYUASNL-UHFFFAOYSA-N	459.568	3.345	0	1	JGAF	
NC1CCN(C(=O)OC[C@H]2CCc3ccccc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1	28880287	ALKPVBIUIDGGPN-LJQANCHMSA-N	463.987	3.410	0	1	JGAF	
C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCc2ccccc2)C(=O)N2CCC(CCO)CC2)C1	29337596	WGSDGZJCHWLYNG-RDPSFJRHSA-N	499.677	3.191	0	1	JGAF	
CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C	34847070	SVXURYJJZRBANX-DRRYRMAGSA-N	479.621	3.435	0	1	JGAF	
O=C(NCCN1CCOCC1)c1ccc(N2CCC(Oc3ccc4ccccc4c3)CC2)nc1	45228577	TVAQNVZPCPBXSZ-UHFFFAOYSA-N	460.578	3.345	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)Cc2ccccc2OC)C1	82198157	PGKUPUOSNTXFML-AHMOOEFLSA-N	468.594	3.262	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)c2ccco2)C1	82198843	SOCJBADLKFLTCM-ZWKOTPCHSA-N	460.527	3.022	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3cccnc3SC)C2)c1	82214468	HPQNRVGJGTWDMU-MALNDZBISA-N	499.633	3.032	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1)NCCc1ccccc1	95569168	ZFEMWODPVTXMHX-BBVYRSAVSA-N	487.556	3.077	0	1	JGAF	
Cc1csc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1	95596934	VTWJJQHMFZDLSH-UHFFFAOYSA-N	459.531	3.162	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)C1CCC1)[C@H](C)CO2	95688708	FTTNYZAODGCOSV-JKSBSHDWSA-N	459.587	3.168	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C	95692993	VFFXTZRIOLHXNX-OJLQRUNKSA-N	484.597	3.451	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccncc1)[C@H](C)CO2	95693360	AICRRUIGWBNRBB-XLNZFTOWSA-N	468.598	3.436	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95710352	WAQQXPGJYYQJJP-HOIFWPIMSA-N	472.561	3.158	0	1	JGAF	
CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H]1C	95796809	ZGVLQFKGWSMLFX-CLCXKQKWSA-N	487.519	3.320	0	1	JGAF	
C=CC(=O)Nc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCNC(=O)CN(C)C	143021010	PDIFYYQHVFGSAI-UHFFFAOYSA-N	486.935	3.347	0	1	JGAF	
CO[C@@H](C)C(=O)N1CCN(c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1	147265772	RFVGWGAAIFLHNP-QFIPXVFZSA-N	487.666	3.358	0	1	JGAF	
O=C1OC2(CCN(C(=O)c3nn4c(C(F)(F)F)cc(C5CC5)cc4c3Cl)CC2)CN1CCO	169346014	OIUMYWCQMGCDLC-UHFFFAOYSA-N	486.878	3.303	0	1	JGAF	
CCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3F)cc21	169350141	ATTBLHMQSMURRX-UHFFFAOYSA-N	477.377	3.491	0	1	JGAF	
CC(C)(C)c1ccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2n1	586936877	OKLNQUCGRGMDOD-MRXNPFEDSA-N	485.031	3.363	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc([C@@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c2c1	587194156	MWOIVKMDOONQTM-QGZVFWFLSA-N	453.609	3.159	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CCc4nnc(C)n4C3)c(=O)c3ccccc23)c(O)c1	587666599	DRICCDVOMMOBII-KRWDZBQOSA-N	472.549	3.418	0	1	JGAF	
CCN1N=C(C(=O)O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3	587771909	UJWWVRDYHWFVEW-LADRHHBVSA-N	476.302	3.375	0	1	JGAF	
COc1ccc([C@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c(I)c1	963469901	LMSTWQZEXMRIKD-KXBFYZLASA-N	453.276	3.176	0	1	JGAF	
CC(C)NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1	1857650009	JCHVCWKYPQGXLM-XMMPIXPASA-N	481.556	3.369	0	1	JGAF	
COC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CC4CCCC4)CCC[C@@H]3[C@H]2[C@H]1C	2356463656	IAGPHBPJFSQKLZ-YOQZKJSOSA-N	459.583	3.382	0	1	JGAF	
CC[C@H](C)C[C@H](C)CC[C@@H]1CCC[C@H](c2c(O)c([C@@H]3C[C@H](O)[C@H](O)[C@H]3O)cn(C)c2=O)O1	2356475550	IBHQZHNSPLOUKU-YGRUWWKASA-N	451.604	3.124	0	1	JGAF	
Cc1cc(CNC(=O)[C@H]2CCC[C@@H](NCc3ccc(C(F)(F)F)cc3)CN(C)C(=O)C2)no1	2356481954	BZSCBQPNVWUDDP-PKOBYXMFSA-N	466.504	3.425	0	1	JGAF	
O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)[C@H]1CCCN1C(=O)c1cccs1	3377504	LYZMKHZEBFGANO-OKSBFYSISA-N	473.551	3.345	0	3	JGAF	
COc1cc(OC)c2ccc(=O)oc2c1[C@@H](CC(=O)N1CCOCC1)c1ccc(N(C)C)cc1	13661501	FTBAUYNAXYJVGK-FQEVSTJZSA-N	466.534	3.257	0	3	JGAF	
CC(C)C[C@@H](C(=O)NC[C@@H](O)CNS(=O)(=O)c1ccccn1)c1cccc(-c2ccccc2)c1	3870500	YCDHZDINQZLSRR-DNQXCXABSA-N	481.618	3.334	0	1	JGAF	in-vivo
CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4cccc5cccnc45)CO[C@@H]23)cc1	25237850	TWEYIEVGYXOLFF-TYJFDUFHSA-N	497.573	3.420	0	1	JGAF	biogenic
CS(=O)(=O)N1CCC([C@@H]2c3ccc(Cl)cc3C=C(N3CCNCC3)c3cccnc32)CC1	28570507	ZIGSEKZLCYCKCR-HSZRJFAPSA-N	473.042	3.255	0	1	JGAF	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnnn2-c2cc(Cl)ccc2Cl)c(Cl)c1	34643827	HZHUHHUWWJVJEC-UHFFFAOYSA-N	493.785	3.001	0	1	JGAF	
Nc1nccc2ccc(C(=O)N[C@@H](C(=O)N3CCN(c4ccncc4)CC3)c3ccccc3)cc12	64526926	MOHMVPZBVFUXAG-XMMPIXPASA-N	466.545	3.032	0	1	JGAF	
COc1ccc([C@@H](CC(=O)N2CCN(Cc3nc(C(=O)O)co3)CC2)c2ccc(F)cc2)cc1	66259737	GMQYOCMMILWIBO-NRFANRHFSA-N	467.497	3.387	0	1	JGAF	
COc1ccc(CN(CCN2CCN(C(=O)c3nc4ccccc4[nH]3)CC2)c2ccccn2)cc1	73138962	GREREVYRUNFCTM-UHFFFAOYSA-N	470.577	3.431	0	1	JGAF	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)c4c(F)c(F)c(F)c(F)c4C3=O)cc2)n1	84669387	TUWXECAPCXUIMB-UHFFFAOYSA-N	480.399	3.251	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1cccnc1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95680899	GTRLPHVRYZBYKU-IEGUWTFLSA-N	482.581	3.077	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)Cc1ccccn1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95687978	ZHTWHZLVOPBLSL-KHCICDEESA-N	496.608	3.005	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1cncnc1)[C@@H](C)CO2	95688740	LZTQTXILMDYHIK-AXHZCLLHSA-N	498.628	3.014	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)Cc1ccccc1	95701603	MJPBHSNFDSRAID-WZOHSFFVSA-N	460.578	3.496	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccncc1)CC31CCN(C(=O)C2CCC2)CC1	95796464	LGMCNRXMUXGMTC-HSZRJFAPSA-N	488.588	3.421	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C)CC31CCN(C(=O)Nc2c(C)noc2C)CC1	95868809	ODLIAIQJGNNTOS-HXUWFJFHSA-N	467.570	3.336	0	1	JGAF	
O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(-c3ccccc3F)nn2)O[C@@H]1CO)c1ccc(Cl)cc1	95905346	PQKIHNOMMVECTF-XUEUYAKLSA-N	494.976	3.015	0	1	JGAF	
CCOC(=O)c1cnc(N2CCC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1	96283073	ATMSUCFFJIUPRV-UHFFFAOYSA-N	492.406	3.348	0	1	JGAF	
C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C(F)(F)F)ncc2CC3)[C@@H]1C(N)=O	145001301	VPOMGPGTRWISIU-RNCFNFMXSA-N	468.505	3.266	0	1	JGAF	
NC(=O)n1cc(CC(=O)N2CCS[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21	148189055	JKPSQUHFCKIFPN-NRFANRHFSA-N	474.945	3.121	0	1	JGAF	
Cn1cc([C@@H](NC(=O)N2CCc3cnc(NC4CCOCC4)nc3C2)c2ccc(Cl)c(F)c2)cn1	202116473	USHGBUFKEYRBAY-QFIPXVFZSA-N	499.978	3.451	0	1	JGAF	
C=CC(=O)N1CCc2ccc(-n3c(=O)n(C)c4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21	221738261	RMNCLCJRCZEBTK-UHFFFAOYSA-N	450.502	3.353	0	1	JGAF	
Cc1cc(N2CCc3ccccc3C2)nc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1	230561307	SBNWMJVGQBKEJR-UHFFFAOYSA-N	465.579	3.112	0	1	JGAF	
O=C(NC1CCOCC1)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1	299835013	UWHKTXUSXLEHOS-JKSUJKDBSA-N	471.512	3.499	0	1	JGAF	
COc1ccc(CCCC(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NC[C@H](C)O)cc1OC	299887613	ZDTGLNUYFCGKRU-WWPVKYPJSA-N	490.641	3.090	0	1	JGAF	
Cc1[nH]c(/C=C2\C(=O)Nc3ncc(Br)cc32)c(C)c1C(=O)NCC1CCN(C)CC1	473247591	FWYIAKAUQOLJEA-MFOYZWKCSA-N	472.387	3.353	0	1	JGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3c(F)cnc(Cl)c3[nH]2)cc1	586932929	FWCVRQRMVRQLKG-UHFFFAOYSA-N	487.900	3.495	0	1	JGAF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)c(Cl)nc2[nH]1	586935782	ITCMUOOJQMCJHK-LBPRGKRZSA-N	497.813	3.372	0	1	JGAF	
CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(S)nc(S)nc2[nH]1	586938090	UPLFQKYZBRPHNW-NSHDSACASA-N	455.656	3.320	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cccc(Br)c3[nH]2)cc1	586940376	OFNHTFOPYZMXSR-KRWDZBQOSA-N	477.384	3.276	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2nc([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)[nH]c2c1	587001548	SNVNROLNSQOGIR-HNNXBMFYSA-N	462.373	3.300	0	1	JGAF	
C/C=C(/NOC/C=C/Cl)[C@@H]1C(=O)C[C@H](C2CCOCC2)c2cc3c(O)nc(O)nc3nc21	587369240	WNLKSEUGQWWJPC-SNBSICOESA-N	460.918	3.180	0	1	JGAF	
CCOC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)CC(=O)c3cc(C)cc(N)c3O2)c1C(=O)OCC	587384345	KKUGJWGNLZCIBL-VWLOTQADSA-N	496.495	3.222	0	1	JGAF	
COc1ccc([C@@H]2C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1	1772642410	IJIDZGOCIMGBNL-GOTSBHOMSA-N	468.531	3.232	0	1	JGAF	
COc1cc2nc(N3CCN(C)CC3)[nH]c(=NC3CCN(Cc4ccc(F)cc4)CC3)c2cc1OC	1857654805	RNGUAXFNFMXCQG-UHFFFAOYSA-N	494.615	3.036	0	1	JGAF	
CO[C@@H]1CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@@]12C(=O)N4C	2356521586	DSAUERCBPCBGMQ-USUGAYOZSA-N	493.604	3.060	0	1	JGAF	
COc1ccc(C(=O)Nc2nc3c(s2)C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@H]3CC(=O)O)cc1	2356823346	GLUABKAHTRKPDU-ZTZISTBDSA-N	474.579	3.294	0	1	JGAF	
CC[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCC(n2c(O)nc3ccccc32)CC1	72138173	OHVJXLYAEQSLQP-IBGZPJMESA-N	461.526	3.277	0	3	JGAF	
CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1	4077408	RJUYIGFHPGSREW-KCZVDYSFSA-N	472.948	3.422	0	1	JGAF	
C[C@@H](NC(=O)c1nc(-c2ccc(Cl)cc2)ns1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	29489942	PVBQUPYQTBXFSG-XUSGNXJCSA-N	490.923	3.435	0	1	JGAF	
COc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCCN3CCOCC3)C[C@H]2C(C)C)cc1	30880023	SVEJVDIBCQAEME-LSQMVHIFSA-N	471.642	3.118	0	1	JGAF	biogenic
CC(C)[C@H](NC(=O)c1cc(-c2ccc(NS(=O)(=O)c3c(F)cccc3F)cc2)no1)C(=O)O	84712611	NISYYCYWVHEPGA-SFHVURJKSA-N	479.461	3.260	0	1	JGAF	
CCc1nc2ccn(CC(=O)O)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21	95583044	CSGHOMXVYIMAHV-NRFANRHFSA-N	481.516	3.228	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCc1ccccc1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95687195	LFNIRAIRWDCZQU-UZINWLIJSA-N	497.636	3.320	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1ccccc1	95699819	DHCSUEOQHZSWEU-CBGDNZLLSA-N	497.455	3.350	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)C(=O)c1ccccn1	95708708	JXFMYOLOVGSNBD-XFAGBWLFSA-N	492.551	3.275	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccc(F)c1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95711726	HLWQBWVHAFMNAR-QSCGOKKNSA-N	490.597	3.400	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccc(OC)cc3)O[C@@H]1CO2	95888457	LMDWXXBMKRICDQ-UNWVZKJWSA-N	481.549	3.453	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCC1	95899395	SOFODFVVHKCIKE-YCYVKTGYSA-N	457.571	3.194	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccc(F)c1	95900463	XOEUNFVLCGVFNC-MDJJAXGLSA-N	468.525	3.265	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H]3C[C@H]4C[C@H]([C@@H]3C)C4(C)C)N(C(=O)c3cnccn3)C2)c1	104630090	VSVHRHCRAZAKJI-CJOJEHGCSA-N	492.620	3.472	0	1	JGAF	
CCOC(=O)[C@H](C#N)[C@@H](c1cc2cc(OC)ccc2n2nnnc12)P(=O)(OCC)OCC	140077936	CSVCXUICFXIEFY-SJLPKXTDSA-N	461.415	3.296	0	1	JGAF	
CC(C)Nc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c(=O)c1=O	147729123	KVTCWLICDMXUTK-HNNXBMFYSA-N	491.331	3.165	0	1	JGAF	
COc1ccc(OC)c([C@H]2[C@@H](C(=O)Nc3ccccc3OC)C(C)=Nc3nc(CCCO)nn32)c1	169689057	FXENSOQEMAONHR-GOTSBHOMSA-N	479.537	3.179	0	1	JGAF	
C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)n(C2CCOCC2)n1	169707128	GMFPEMIGUNHNLT-WBMJQRKESA-N	452.433	3.121	0	1	JGAF	
CCS(=O)(=O)c1ccc2nc([C@@H](CCSC)NS(=O)(=O)c3ccccc3)[nH]c2c1	586936386	MDOPIWDGVLTMIJ-QGZVFWFLSA-N	453.611	3.129	0	1	JGAF	
C[C@]1(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587533396	SRTBCBIGWHMIQE-JOCHJYFZSA-N	463.577	3.172	0	1	JGAF	
COc1cc([C@@]2(C(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OC)c1OC	587591735	HLZOKUGCBSDVMD-NTKDMRAZSA-N	452.415	3.360	0	1	JGAF	
CC(C)(O)[C@@]1(c2ccc(OCCO)cc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962917652	GDVXFYYQXWRGNL-IGKIAQTJSA-N	479.529	3.169	0	1	JGAF	
CCOC(=O)C(C[C@]1(C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21)C(=O)OCC	962922420	JDYXRWIJDCCPAF-OFVILXPXSA-N	471.506	3.131	0	1	JGAF	
Cc1nnc([C@@](C)(CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)s1	1772570196	AFBWGUKXJUAEHS-JOCHJYFZSA-N	473.505	3.297	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1cnc2c(ccn2C)c1	1857603214	QLSNDYZDYKUFMZ-UHFFFAOYSA-N	467.533	3.398	0	1	JGAF	
CC1(C)C(=O)[C@H]2C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@H]1CC(=O)O	2356698395	UKTUQKGXNWDYAI-MMHILPMKSA-N	470.518	3.246	0	1	JGAF	
COc1ccc(CCNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc1OC	790691	RHCFXXTYVCDDEX-GMAHTHKFSA-N	496.608	3.033	0	1	JGAF	
COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@@H]([C@@H]21)N3S(=O)(=O)Nc1cc(F)c(F)c(F)c1	13681461	KPALYFFJEQPNNL-QKNQBKEWSA-N	481.496	3.132	0	1	JGAF	
COc1cc(C[C@@H](CO)[C@H](COC(C)=O)Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	14616726	FEYMFMQVFVXOPI-PMACEKPBSA-N	492.565	3.311	0	1	JGAF	biogenic
CCN(C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(C)C	14949946	HLQIJPDUFSPOBV-YWZLYKJASA-N	466.003	3.018	0	1	JGAF	
C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCC1)NC(=O)N1CCOCC1	14972004	FACZKPNWAPPTMQ-JXFKEZNVSA-N	486.535	3.493	0	1	JGAF	
COc1ccc(C(=O)[C@@H](C)CN2CCN(C[C@H](c3ccc(F)cc3)N3CCN(C)CC3)CC2)cc1	22928010	CKEIRBOFTQTRAE-WXVAWEFUSA-N	482.644	3.259	0	1	JGAF	
O=C1[C@@H]2C3CCC(CC3)[C@H]2S(=O)(=O)N1CCCCC1CCN(c2cncc(Cl)n2)CC1	25983448	PNEZNKCZOFEWRP-XRUXWCASSA-N	467.035	3.494	0	1	JGAF	
CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(C)C(c2ccccc2)=NC1(C)C	27104613	GZIBRBAEAXITIV-GMAHTHKFSA-N	498.574	3.220	0	1	JGAF	
COc1cc(/C=C2\CCCn3c2nc2c(OC)c(OC)c(OC)cc2c3=O)cc(OC)c1O	28568600	ODRXNILAYHBEEP-NTEUORMPSA-N	454.479	3.480	0	1	JGAF	
Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4nc(C)n(C)c4Cl)cc[nH]c3=O)nc12	29040927	DNHLOFVZTCJBGL-UHFFFAOYSA-N	481.988	3.413	0	1	JGAF	
CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC	29416094	YQURZTPILKYJCN-RKGSWTEASA-N	475.671	3.177	0	1	JGAF	
O=C(CNCCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	29562571	UIVPNSLULJQHMB-MHZLTWQESA-N	468.601	3.386	0	1	JGAF	
CN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc5ccccc45)CO[C@@H]32)cc1	36366272	QHPJKWSDKLREMD-OLKYXYMISA-N	485.548	3.088	0	1	JGAF	biogenic
COc1cc(N[C@H](C)CCCN2C(=O)CN(C(=O)[C@@H](N)C(C)C)C2(C)C)c2ncccc2c1	45495893	UQOAMODFDVLFRG-VGSWGCGISA-N	455.603	3.214	0	1	JGAF	
Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@@H](NC(=O)Nc2cccc(Cl)c2)[C@@H](CO)O1	95675484	LEANCKNBHBEQEG-RCCFBDPRSA-N	465.938	3.187	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)C(=O)C1CC1	95701610	NXJCFKLRIFPIIG-FMRKWZERSA-N	463.578	3.341	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)c2ccccc2)C[C@@H]1C	95864565	YAGNFVDOBCIATK-HOOSLVGPSA-N	467.566	3.291	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccccc3F)O[C@H]1CO2	95892028	SRWGLQOEGQWKII-ZEYPLWLESA-N	498.555	3.054	0	1	JGAF	
CCN(CC)CCCn1c(=O)/c(=C/c2ccc(F)c(F)c2)s/c1=C1\C(=O)Nc2cc(F)ccc21	101746074	IWWZZXVLOIYKJK-PWJGIJTISA-N	487.547	3.039	0	1	JGAF	
CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(C(=O)N(C)C)ccc3N2)c(O)c2ccccc21	102018312	DIJLCKGEAALXNN-UHFFFAOYSA-N	482.562	3.016	0	1	JGAF	
CCc1nn(Cc2cccc(OCCN)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12	117876054	GXXWGDNJTAQYRE-UHFFFAOYSA-N	455.522	3.280	0	1	JGAF	
C[C@@H]1C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@@H](N)[C@H]1O	140137668	CGBJYLPDYMUGJF-VRINBVTLSA-N	453.493	3.458	0	1	JGAF	
COc1ccc([C@@H](NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2cnn(C)c2)cc1C#N	205063981	AXBNQVRKOPSLOT-RUZDIDTESA-N	497.559	3.354	0	1	JGAF	
CN(C(=O)CO)C1CCN(Cc2cnc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3c2)CC1	215848548	MMDQTGNLXQXGGN-UHFFFAOYSA-N	472.549	3.227	0	1	JGAF	
CO[C@@H]1CO[C@H](c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnn2C)CC[C@H]1N	216890630	LJNAHNRMZXPSTO-XOKHGSTOSA-N	463.510	3.268	0	1	JGAF	
CC(=O)NCCCN(CCCCNC(=O)/C=C\c1ccc(O)cc1)C(=O)/C=C/c1ccc(O)cc1	238752752	OROUPGAZCMLNGW-CKOAPEAFSA-N	479.577	3.076	0	1	JGAF	
O=S(=O)(c1cc(Br)cc(-c2nc3cc(Cl)cnc3[nH]2)c1F)N1CCOCC1	587137185	RYKQSQCVSYTXHW-UHFFFAOYSA-N	475.727	3.201	0	1	JGAF	
Cn1nc(C(=O)O)c(I)c1-c1nc2cc(OC(F)(F)F)ccc2[nH]1	587179801	GJMXALQOYHJNRU-UHFFFAOYSA-N	452.130	3.165	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)N(c3ccc(F)cc3)N=C2C(=O)O)N1	587731841	LGRUDGMOTBEBGA-FVINQWEUSA-N	464.266	3.334	0	1	JGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]12CCCc1ccc(Cl)nc12	963683396	AVKKIESMHUAWKX-BERHBOFZSA-N	491.975	3.428	0	1	JGAF	
CS(=O)(=O)c1cc(F)cc(CNC(=O)c2ccc(-c3nc(C4CC4)cnc3N)cc2F)c1	1772610294	OQEFTJSNNJAOIO-UHFFFAOYSA-N	458.490	3.215	0	1	JGAF	
CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n([C@@H]2CCOC2)c(=O)n4C)c(F)n1	1772614606	YEFCFNFQLXFZGI-QGZVFWFLSA-N	465.529	3.381	0	1	JGAF	
CC(=O)N1CCC(Cn2cnc3scc(-c4ccc(C(=O)N5CCCC5)o4)c3c2=O)CC1	1772622123	MCWXFWLXRSAMIK-UHFFFAOYSA-N	454.552	3.213	0	1	JGAF	
CC[C@]1(CO)CO[C@@H](c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)OC1	1772623244	CMXDDFCIJUBFEQ-OYRHEFFESA-N	479.509	3.090	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C3CC3)nc2)C[C@@H]1c1ccc(Cl)s1	1772650077	ULPQORYWXOJNRZ-QGZVFWFLSA-N	481.043	3.284	0	1	JGAF	
Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)N(C)C)cc3)n(C)c2c1	1857608213	RCCQDDVRVKUXMD-OAHLLOKOSA-N	475.998	3.493	0	1	JGAF	
CCCSc1nc(Cl)c2c(n1)N(Cc1cccs1)[C@@H](C(=O)N1CCN(C)CC1)N2	1857632472	WOESHGDRMMCFAL-KRWDZBQOSA-N	453.037	3.226	0	1	JGAF	
CC(=O)O[C@@H](C[C@@H](O)C(C)(C)O)C(C)=CCOc1ccc(CCNC(=O)c2ccccc2)cc1	2356337987	JUYRJOFZJVQKKJ-LOSJGSFVSA-N	469.578	3.438	0	1	JGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](O)[C@H]2C[C@@H]3[C@@H]4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O	2356669494	FCPCHIJLKNEVQH-ZSYBWQSCSA-N	488.577	3.062	0	1	JGAF	
CSCC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)N1CCCCC1	2356813413	CGPKLKKBIKXMPQ-KCRKSLTMSA-N	495.711	3.263	0	1	JGAF	
COc1ccc(OC)c(N2C(=O)c3ccccc3[C@H]2c2nnnn2-c2ccc3c(c2)OCCO3)c1	95570543	KLMCELILLUBUGJ-QHCPKHFHSA-N	471.473	3.201	0	3	JGAF	
O=C(O)CCCN1C(=O)[C@@]2(CC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2cc(Cl)ccc21	14976589	RQSLCLGHMUZKAM-JOCHJYFZSA-N	461.301	3.402	0	1	JGAF	
O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(Cl)ncnc21	26577558	DLDRPGOUVROVGQ-NRFANRHFSA-N	462.985	3.248	0	1	JGAF	
CC(C)CN(CCNCCN(CC(C)C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1	40950963	MWBLVINYKQGTQU-UHFFFAOYSA-N	495.711	3.270	0	1	JGAF	
CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3O)nc2C(F)(F)F)cc1	49068192	YFNFMTRDIYICCU-UHFFFAOYSA-N	462.428	3.155	0	1	JGAF	
CCCN[C@H]1COCCN1c1nc(N2CCc3ccccc3C2)nc(N2CCc3ccccc3C2)n1	64637946	UKUSXJDKCVBYGC-RUZDIDTESA-N	485.636	3.159	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CCN(CC2CCCC2)CC1	95796758	VICOEWBREXZATR-NRFANRHFSA-N	461.628	3.009	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3cccc(F)c3)O[C@@H]1CO2	95889209	OSUAFHLYKYTXBE-KJXAQDMKSA-N	498.555	3.054	0	1	JGAF	
COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)C5CCC5)ccc4O[C@@H]3[C@@H](CO)O2)cc1	95903111	QQFSWHWRRZLIPD-RXDHMRHRSA-N	480.561	3.135	0	1	JGAF	
CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4ccccc4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O	101009812	RBXJTRGTMYPRKK-KCWPFWIISA-N	474.513	3.243	0	1	JGAF	
O[C@@](CSC(=S)N1CCN(Cc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F	103264759	GNBIMZWNGMVRNK-HSZRJFAPSA-N	489.617	3.280	0	1	JGAF	
C[C@@H]1CCCN(C(=O)[C@@H](CCn2cccc2C#N)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)C1	115174978	STJFVBFBEPDAGK-AUUYWEPGSA-N	498.436	3.244	0	1	JGAF	
COc1ccc(C(=O)Cc2c(Br)cncc2Br)n2nc(C3(CO)CC3)nc12	139763570	YDYODAPREUATFE-UHFFFAOYSA-N	496.159	3.107	0	1	JGAF	
O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6cccnc56)(CC3)OC4)nc2N1	149192336	RXTPXDFPFGCINK-UHFFFAOYSA-N	463.513	3.299	0	1	JGAF	
N[C@@H]1[C@@H](OCc2ccccc2)O[C@H](COC(=O)Nc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N	169366643	NTQJVHGLALEUBV-RXBPMRIASA-N	477.561	3.417	0	1	JGAF	
Cn1cc2cc(-c3n[nH]c4ccc(C(=O)N[C@@H]5CCC[C@](O)(Cn6cccn6)C5)cc34)ccc2n1	200814645	VNFMUWYMXQCBKT-FQRUVTKNSA-N	469.549	3.417	0	1	JGAF	
CCOc1ncccc1-c1nc([C@@H]2CCN2C(=O)c2cc(OC)c(Cl)cc2-n2nccn2)no1	218064790	MWJLXCJLYMSCEX-INIZCTEOSA-N	481.900	3.360	0	1	JGAF	
COc1cnc(C(=O)Nc2ccc3c(c2)[C@]2(CCOC(N)=N2)c2cc(Cl)nc(F)c2O3)cn1	219820570	VWYSDZJSLVTJKZ-OAQYLSRUSA-N	470.848	3.009	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](C)O)N(C(=O)Cc2ccccc2OCc2ccccc2)C1	299873598	AAVFWKBFMYDHCA-TUACAJSNSA-N	468.594	3.091	0	1	JGAF	
COC(=O)c1cc2c(nc1O)C[C@]13CCN(Cc4ccccc4)[C@@H](Cc4ccc(OC)cc41)[C@]3(O)C2	473182548	HBZARAPARNDODL-RFYMFKDESA-N	486.568	3.181	0	1	JGAF	
C[C@H]1C[C@@]2(Cc3ccc(-c4cncnc4)cc3[C@]23NC(=N)N(CC(C)(C)F)C3=O)C[C@@H](C)[C@@H]1O	473198681	UPTWHSROTCVEQO-NEUGWOPGSA-N	465.573	3.423	0	1	JGAF	
CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ncc[nH]c-5n4)c3c2)cc1	586952646	JZLLXQJXECWZDO-UHFFFAOYSA-N	462.491	3.425	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@H](N)c3cc(OC)c(OC)cc3Br)[nH]c2c1	586976532	VTKCWYVJAXLUGD-LJQANCHMSA-N	497.415	3.421	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(-c4c(N)cccc4O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587250717	QLLLETOIWINNOP-UHFFFAOYSA-N	490.545	3.116	0	1	JGAF	
COC(=O)c1nnn(C[C@]2(c3cccs3)CC(=O)c3ccc4c(c3O2)CCCC4)c1C(=O)OC	587530058	COJSBMVDBAOMSE-DEOSSOPVSA-N	481.530	3.353	0	1	JGAF	
Cn1c(C(=O)NCCCN2CCOCC2)cc2c(-c3ccc(NC(=O)C(C)(C)C)cc3)ncnc21	653853410	ZASOBZCIMVEQFU-UHFFFAOYSA-N	478.597	3.072	0	1	JGAF	
COc1cc(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)C(C)(F)F)C4)cc(OC)c1	1857541373	LFGCHJQQRAFMOI-UHFFFAOYSA-N	463.506	3.258	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)C(=C(O)OCC)[C@@H]1C(=O)OCC(=O)N1c2ccccc2C[C@@H]1C	1857623210	RNBFWIAQXHEEHD-FPTDNZKUSA-N	470.522	3.241	0	1	JGAF	
CCCN(C(=O)CCN1CCN(C(=O)c2ccco2)CC1)c1ccc2c(C)cc(=O)oc2c1	1911570959	ZLIUXEYEIRNQJR-UHFFFAOYSA-N	451.523	3.286	0	1	JGAF	
CN(CCc1ccccn1)C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1	2356286279	GXGOGVLJUUIHJU-MCEYFSPLSA-N	489.693	3.439	0	1	JGAF	
CC1(C)O[C@@H]2[C@@H]3C(=O)CC[C@]4(C)[C@]3(CC[C@@H]3Cc5c([nH]c6ccccc56)[C@]34C)O[C@@]2(O)[C@H]1O	2356326302	WNFRKMDAAWKQEQ-NLGKRQSKSA-N	451.563	3.373	0	1	JGAF	
CN(C)CCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@H]2NC(=O)Cc1cccs1	2356844511	NVZDYGTZEJSYLO-IKVMQTKTSA-N	463.688	3.201	0	1	JGAF	
COc1ccc2c(c1)CCCN2C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(OC)ccc2OC)C1	201473640	GYJYTUAZMAHQEZ-GOSISDBHSA-N	474.579	3.093	0	3	JGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N1CCOCC1	769642	FXCQDEBATJFMPV-UNMCSNQZSA-N	488.382	3.474	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](C)[C@H](O)c3ccccc3)N(C(=O)c3ccco3)C2)c1	792301	GOVCIRZOPABOBU-HSEVWJGZSA-N	478.545	3.326	0	1	JGAF	
CCN1c2ccccc2[C@H]([C@@H](SC)S(=O)(=O)c2ccc(C)cc2)c2c1[nH]c(=O)n(C)c2=O	1628604	NWEOEWFCJMZXNX-AVRDEDQJSA-N	471.604	3.148	0	1	JGAF	
COc1ccc(OC[C@H](O)CNC2CCN(C[C@@H](O)COc3ccc(Cl)c(Cl)c3)CC2)cc1	8616628	GLLVCRZCJVHXEL-RTBURBONSA-N	499.435	3.236	0	1	JGAF	
O=C(O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	13438718	GYUQWZWCORBSLX-ROUUACIJSA-N	489.352	3.098	0	1	JGAF	
Oc1ccc(CCNc2nc(NCCCc3ccc(Cl)cc3)nc(N3CCNCC3)n2)cc1	13492562	AEXKCVYSHOYUNV-UHFFFAOYSA-N	468.005	3.340	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)cc2n(C)c1=O	13678818	NCVDREIDZXUDFC-UHFFFAOYSA-N	450.470	3.262	0	1	JGAF	
COc1cc2nc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)nc(N)c2cc1OC	13861654	CTKIHMWDMFAPKL-UHFFFAOYSA-N	461.444	3.210	0	1	JGAF	
COc1cc2nc(N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)nc(N)c2cc1OC	13861662	QLBUKZISRKRNBR-UHFFFAOYSA-N	461.444	3.210	0	1	JGAF	
CC(C)C[C@H](N[C@H](CCc1ccccc1)C(=O)O)[C@@H](O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	22934172	UFLRUGWXFYIYHV-WSOYEBOPSA-N	481.593	3.162	0	1	JGAF	
CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cncc(Br)c1	26263595	JBPVGZPWFOVNMW-QMMLZNLJSA-N	476.415	3.345	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C	82196852	WYKANLZKZDJSEW-ZNZIZOMTSA-N	496.648	3.380	0	1	JGAF	
O=C(O)c1cccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)[C@@H]2CCCC[C@H]2N3)c1	82205914	ZTPWEAGQMSFEGO-WOJBJXKFSA-N	464.497	3.417	0	1	JGAF	
Nc1cccc(CN2C(=O)CN(NC(=O)c3ccc(-c4cccc(Br)c4)o3)C2=O)c1	95564803	MBRSSMWPUPEHJW-UHFFFAOYSA-N	469.295	3.401	0	1	JGAF	
COc1cccc(NC(=O)NCCNC[C@@H](O)COc2ccc(OCCOC3CCCC3)cc2)c1	95605585	FGVXQYYARHEHCG-OAQYLSRUSA-N	487.597	3.184	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3C)cc2OC[C@H](C)N(C)C[C@H]1C	95692395	VMCYUUKPCWGJCJ-MSYCTHLASA-N	489.638	3.232	0	1	JGAF	
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1sccc1C(=O)N2C	95771628	USAALMFJIYCUMK-UHFFFAOYSA-N	465.583	3.400	0	1	JGAF	
CCN1[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)NC1Cc3ccccc3C1)[C@@H]2CO	95793569	OTBOXEYWXGXSIE-BKVAMCDESA-N	495.623	3.286	0	1	JGAF	
CN1CCN(c2ccc(Cc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)cc2)CC1	96169558	AXHCLFWIRJHTMU-UHFFFAOYSA-N	461.591	3.142	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C=C[C@@H]43)[C@@H]2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1	100679130	BAGRNOLJNGNKJI-PQZIIDKGSA-N	451.998	3.461	0	1	JGAF	
C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1Nc1c(N)c(=O)c1=O	101127203	CDFCCOBGVDQLRB-FUVBFXSKSA-N	482.943	3.147	0	1	JGAF	
CC(C)N(C(=O)CN1C(=O)[C@@H](NC(N)=O)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1	101328363	BLHYDKBCMQXPMH-XMMPIXPASA-N	485.544	3.176	0	1	JGAF	
NCCNS(=O)(=O)CCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2	114980436	NOMNZXYQVSPGDA-QHCPKHFHSA-N	478.058	3.296	0	1	JGAF	
COc1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1	143350461	PWZJJDJNMPHXPO-OQIWPSSASA-N	490.526	3.366	0	1	JGAF	
CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OC)c(OC)cc23)c1	143416761	NRHLZORMVVHHTO-UHFFFAOYSA-N	472.445	3.240	0	1	JGAF	
O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCn1cncn1)C21CC1	168383609	WNROFMBFCCENRB-FCGDIQPGSA-N	470.371	3.014	0	1	JGAF	
NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCCN1CCN(c2noc3ccccc23)CC1	169310394	NVGLOXPJLJCSKU-DEOSSOPVSA-N	489.620	3.339	0	1	JGAF	
CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C\C(=O)OCC/C(C)=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1	195156651	GXCGYHWSYNQVHU-MHEASCAQSA-N	484.545	3.120	0	1	JGAF	
C[Si](C)(C)CCOC(=O)[C@@H]1[C@@H](NC(=O)NCc2cccnc2)[C@@H]2C(=O)C[C@H]1c1ccc(O)cc12	195289197	SWQYQYHXHSBQDH-UDIDDNNKSA-N	481.625	3.306	0	1	JGAF	
C[C@@H]1CN(c2scnc2-c2nc3c(F)cccc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21	205441727	IMIXLMJODSSNHT-CQSZACIVSA-N	476.541	3.308	0	1	JGAF	
O=C(CO)N1CCC(c2cc3c(-c4cncc(NCc5cccc(F)c5)n4)ccnc3[nH]2)CC1	226092710	FAZDDEZYVQOZIP-UHFFFAOYSA-N	460.513	3.469	0	1	JGAF	
CC[C@@](O)(C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@@](O)(CC)c3ccccc3)[C@H]12)c1ccccc1	253632763	BORFDJJPVYFHPC-COHKGRJRSA-N	479.573	3.051	0	1	JGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](O)[C@H]2CC3=C4CC(=O)O[C@H](c5ccco5)[C@@]4(C)CC[C@H]3[C@@]1(C)C2=O	263636276	DTWMLACXVXYHJD-CCXCGIHLSA-N	486.561	3.127	0	1	JGAF	
CC(C)Nc1nc(S(=O)(=O)c2ccc(=N)[nH]c2)ccc1-c1ccc([C@](C)(O)C(F)(F)F)cn1	473118608	KQUYOJWMGJXOCW-FQEVSTJZSA-N	481.500	3.374	0	1	JGAF	
Cc1ccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1C	586938180	VMXIFUMEKZDYDJ-QGZVFWFLSA-N	455.989	3.287	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4ccc(C(N)=O)cc4[nH]3)cccc12	586944000	MGILQZBPKVVJIY-IBGZPJMESA-N	494.621	3.030	0	1	JGAF	
Cc1nc(N(C)C)ncc1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	587194307	CKFJSYJZXRFZEC-UHFFFAOYSA-N	495.526	3.317	0	1	JGAF	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2c(I)cnc(Cl)c2[nH]1	587230873	JHOKPVNVTSZXOW-UWVGGRQHSA-N	462.719	3.252	0	1	JGAF	
CCN(CC)C(=O)CN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21	587596608	RVTJGSVWSYQSCX-WNCULLNHSA-N	472.497	3.464	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)NCCC(=O)O)cc2)N1	587842277	TXSPPGKMXXJNEW-YUNKPMOVSA-N	485.375	3.139	0	1	JGAF	
Cc1nn(CC(=O)OC(C)C)c(C)c1[C@@H]1N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21	962624459	CMMVKXMTUPUIBL-KUHUBIRLSA-N	455.433	3.038	0	1	JGAF	
CNC(=O)c1c(F)ccc(Nc2ncnc(N3CC(COc4ccc(Cl)cc4)C3)n2)c1F	1772647758	LWKAWIQPSUMNCD-UHFFFAOYSA-N	460.872	3.422	0	1	JGAF	
CNC(=O)[C@@H](NC(=O)c1coc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)cc2)n1)C(C)C	1857636476	MSMJXCULHMOGRF-IBGZPJMESA-N	481.578	3.119	0	1	JGAF	
CS(=O)(=O)c1ccc(-n2cc(/C=C/C(=O)NCc3ccncc3)c(-c3cccnc3)n2)cc1	1857774084	GMLVVLUFHIKGEI-RUDMXATFSA-N	459.531	3.062	0	1	JGAF	
OC[C@@H]1[C@H](O)C[C@H](NCc2ccc(OC(F)(F)F)cc2)[C@@H]1Cc1ccnc(-c2cccnc2)n1	2356366202	BXVGKNGHROGGCG-CLAROIROSA-N	474.483	3.127	0	1	JGAF	
CC1=CCC[C@H](C)[C@H](O)C(C)=C[C@H](C)[C@H](O)[C@H](O)C[C@H](C)[C@H](O)c2cc(O)cc(c2)NC1=O	2356688470	BCRHWPOSFBJLLY-JPJMHXDESA-N	461.599	3.432	0	1	JGAF	
C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@H]2C=C[C@H]3[N@]1[C@@]3(O)[C@@H]2[C@@H]1C[C@H]2C=C[C@H]3CCC[C@@]34[C@H](O)C[C@H]2[C@H]4N1	2356771034	OHANECYVGVCSSO-GMLOERGASA-N	472.629	3.244	0	1	JGAF	
Cn1cnc(S(=O)(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3cccc4c3CCCC4)no2)c1	61895346	YSMPMJCMJLXCFG-FQEVSTJZSA-N	469.567	3.455	0	3	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C(=O)C1CCC1	61922558	KPINVLYUEKWZEH-JXQFQVJHSA-N	486.634	3.381	0	3	JGAF	
CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc5c(c4)OCO5)cc3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O	96901700	OKPPHZOHVYXPLJ-TZKYFUQOSA-N	476.529	3.156	0	3	JGAF	
CS(=O)(=O)Nc1cccc(NC(=O)c2cnc(N3CCN(Cc4ccccc4)C3=O)s2)c1	205215819	XCPMAJKPCRRLGI-UHFFFAOYSA-N	471.564	3.209	0	3	JGAF	
COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc5nccnc5c4)CC3)c2c1	13679088	XACDTORTLZTQDA-UHFFFAOYSA-N	460.538	3.112	0	1	JGAF	
C[C@@H](C(=O)N1CC2CCC1CC2)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O	14950143	MZDNQHICNHGAOA-KNQAWESUSA-N	490.025	3.162	0	1	JGAF	
COc1ccc(C(=O)[C@H](C)CN2CCN(C[C@@H](c3ccc(F)cc3)N3CCN(C)CC3)CC2)cc1	22928023	CKEIRBOFTQTRAE-AMGIVPHBSA-N	482.644	3.259	0	1	JGAF	
COc1ccc(CN2C[C@@H]3C[C@H](C2)Cn2c3ccc(NS(=O)(=O)Cc3ccccc3)c2=O)cc1	25230802	DKQMVVDMUXGWAM-YADHBBJMSA-N	479.602	3.418	0	1	JGAF	biogenic
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5nsnc5c4)CC3)CN(C)[C@@H]1C2	28950348	NCSBHDNNVUROKC-KHCICDEESA-N	477.634	3.084	0	1	JGAF	
COc1cccc([C@@H](Cc2ccccc2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)c1	28958025	RDRFEDNBEUPJBQ-FYYLOGMGSA-N	470.591	3.249	0	1	JGAF	
CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(C2CCN(C(=O)CC)CC2)CC1	66073627	DLJRWDZRCUHGFW-UHFFFAOYSA-N	471.627	3.202	0	1	JGAF	
CCOC(=O)c1cn(C2CC2)c2c(C)c(N3CCC4=C(C3)[C@@H](O)CCS4)c(N)cc2c1=O	66112746	TWAKZIVESPGWDJ-IBGZPJMESA-N	455.580	3.366	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C[C@@H](C)C(F)(F)F)CC[C@@H](NC2CCOCC2)C1	66138401	OASHXGUSFBEHKB-MNOXEHBPSA-N	473.580	3.350	0	1	JGAF	
CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)OCCN1CCOCC1	84741396	XQSONUNFCKSNBX-UHFFFAOYSA-N	474.985	3.345	0	1	JGAF	
CN1CCC[C@@H](C(=O)N2CCN(c3ccnc(NCc4ccc(Cl)cc4Cl)n3)CC2)C1	87657501	IADXPPFDWZYQLH-QGZVFWFLSA-N	463.413	3.386	0	1	JGAF	
O=C(C[C@@H]1C=C[C@@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95675300	UFNCHKMEJBOGRV-NXCFDTQHSA-N	477.605	3.359	0	1	JGAF	
CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2Cc1ccccc1F	95879286	UHDHIWLWFNAFLG-AFQFEXIYSA-N	475.564	3.344	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@H]21	95889427	VFQVHMZVXMUJDT-QFUCXCTJSA-N	483.590	3.297	0	1	JGAF	
Cc1cccc(S(=O)(=O)N2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)c1	100106052	ZFUCVSCIXMQFAQ-OOSCYNTBSA-N	475.614	3.492	0	1	JGAF	
CN1CCN(CCCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2c(F)cccc2Cl)CC1	104282756	HKBNNGRTOBGJBO-GGAORHGYSA-N	458.965	3.325	0	1	JGAF	
O=C1N=C[C@@H](C(=O)NCCCN2CCC(O)(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N1	169716459	WKYKOPZLKCVPEZ-DENIHFKCSA-N	488.510	3.045	0	1	JGAF	
NC(=O)n1cc(CC(=O)N2[C@H](C(=O)NCc3ccc(Cl)s3)C[C@@H]3C[C@H]32)c2ccccc21	205036069	NRDXWTQVZYRICP-RZAIGCCYSA-N	456.955	3.131	0	1	JGAF	
N[C@H](Cc1ccccc1)[P@](=O)(O)C[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O	253855721	XNPYGVCNHOXQRJ-GVAUOCQISA-N	494.528	3.455	0	1	JGAF	
O=C(c1ccc(F)cc1-c1ncccn1)N1[C@H]2CC[C@H]1[C@@H](N=c1cnc(C(F)(F)F)c[nH]1)C2	473179339	FJQHMTUDGQPMMX-JQFCIGGWSA-N	458.419	3.371	0	1	JGAF	
O=S(=O)(c1ccc2nc(/C=C/c3cccc(I)c3)[nH]c2c1)N1CCOCC1	587184111	NTRNJCTZAUWXLW-QPJJXVBHSA-N	495.342	3.359	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@H]4C3(C)C)[nH]c2c1	587238669	FWGKTABNPZJVLG-OMXJDXKCSA-N	478.615	3.368	0	1	JGAF	
COc1cc2c3c(c1)O[C@@]1(c4ccccc4C(=O)c4c(N5CCNCC5)cccc41)[C@@H](C2)C3=O	587442955	KANCWRIISPJVJQ-RBTNQOKQSA-N	452.510	3.340	0	1	JGAF	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587611171	FSKHCTMLELZLSV-OFSQETHSSA-N	454.504	3.268	0	1	JGAF	
CC[C@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(C(=O)O)cc3s2)CC1	653799961	MKXHNSMBQPKCPV-QGZVFWFLSA-N	469.596	3.364	0	1	JGAF	
CN1CCN(CC(=O)N2C[C@@H]3[C@@H](c4ccccc4)C[C@](N(C)C)(C[C@H]3c3ccccc3)C2)CC1	653890224	CWYNMWKJWDYMTK-ZAQPHMDOSA-N	460.666	3.354	0	1	JGAF	
COc1ccc([C@@]2(CCCC(=O)O)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c(OC)c1OC	963229252	JPLUJVLOUUPRFW-RXFWQSSRSA-N	480.517	3.358	0	1	JGAF	
Cc1c(O)ccc2c1[C@]1(CCN(C(=O)OC(C)(C)C)C[C@@H]1CC(=O)OC(C)(C)C)N[C@H](C(=O)O)C2	963470788	MENGNOIOFQMIOP-QSAFDGGLSA-N	490.597	3.484	0	1	JGAF	
CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)nnc1Cl	1772650887	NVINUJFUNDNKJI-UHFFFAOYSA-N	469.933	3.217	0	1	JGAF	
C=CC(=O)N1CCN(c2ccc(Cl)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1	1857569094	MJIDTPJXUZUOJN-UHFFFAOYSA-N	460.921	3.223	0	1	JGAF	
C[C@H](NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2)c1ncc[nH]1	1857583027	NQUAOECQISQUGV-LBPRGKRZSA-N	453.597	3.468	0	1	JGAF	
CS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)N2Cc3cn(-c4ccccc4F)nc3C2)c1	1857640815	QTCZENNLHAHFPC-UHFFFAOYSA-N	455.511	3.360	0	1	JGAF	
CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCOCC3)C[C@@H]2C(C)C)cc1	2356316001	UUSMMWLVLPKRDC-AWRGLXIESA-N	491.654	3.027	0	1	JGAF	
COc1ccc(NC(=O)NC[C@@H]2O[C@@H](Cc3cc(-c4cccc(O)c4)on3)CC[C@@H]2O)cc1	2356320004	ZEPGGOYPWOBIFG-GIWBLDEGSA-N	453.495	3.329	0	1	JGAF	
CCCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@]2(O)C(=O)[C@@H]2C(C)=CC[C@H](OC(C)=O)[C@@]12C	2356610242	GPNBQYHPRNKZMX-YIZFGBLOSA-N	476.566	3.204	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@@]2(O)CC3=C4CC(=O)O[C@H](c5ccco5)[C@@]4(C)CC[C@H]3[C@@]1(C)C2=O	2356699898	NEWCLZIYOMDVPL-PQEFBASISA-N	486.561	3.271	0	1	JGAF	
C[C@@H]1CC=C[C@@H]2C=C(CO)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23OC(=O)C=C[C@@H](O)CCC1	2356775502	NRBGZVXIBNDMCT-DKOZRZJYSA-N	479.617	3.494	0	1	JGAF	
COc1cc(CCNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)cc(OC)c1	788555	FDKCBYDMLLZRJO-RPWUZVMVSA-N	478.545	3.456	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@@H](C)CN(C)C	4151886	SMDOZVYXIWTIAP-YROCYRMSSA-N	485.581	3.269	0	1	JGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[P@](=O)(O)[C@@H](N)Cc1ccccc1)C(=O)O	13807105	CSUNWMGDDPWTCI-BHIFYINESA-N	460.511	3.259	0	1	JGAF	
COc1cccc([C@@H](Cc2ccccc2)NC[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c1	26821123	HISLBQUHLBEWBG-ZJSXRUAMSA-N	456.564	3.379	0	1	JGAF	
CC[C@H]1CN(c2ccc(-c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)cn2)CCN1	26986400	YTOUFEQLXOWLSL-KRWDZBQOSA-N	450.543	3.496	0	1	JGAF	
CCCCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12	28711082	IWPHYUSFGDSUDG-KOLYYURTSA-N	486.656	3.056	0	1	JGAF	
COc1cc2c(cc1OC)N(C(=O)OCCSc1ccccc1)[C@@H](O)[C@@H]1CCCN1C2=O	29212482	IFMJVNWCJVRDLM-JTSKRJEESA-N	458.536	3.376	0	1	JGAF	
CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CS(C)(=O)=O)CC[C@@H]12	49112957	ZUUHCFMPTFYBSE-GNYGEYGVSA-N	455.642	3.348	0	1	JGAF	
CC(C)NC[C@H](Cc1ccc(Cl)c(F)c1)C(=O)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1	66258792	IWMNDKWFBRVRRR-WMZOPIPTSA-N	475.996	3.366	0	1	JGAF	
COc1cc(-c2nc(N3CCOCC3)ncc2C(=O)N[C@@H]2CCCC[C@H]2C)cc(OC)c1OC	82143393	XJCMEDDKKPLELV-VQIMIIECSA-N	470.570	3.315	0	1	JGAF	
COc1ccccc1CCNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccccc2F)n1	82152459	FRVOOEXTAKFGTP-UHFFFAOYSA-N	477.540	3.250	0	1	JGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](C)O	82219038	OTVBRUCETWNBMQ-SXJDJNQUSA-N	480.605	3.214	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)c2ccccc2F)C[C@@H]1C	95690252	JPQILOCSRFKHEV-SRGWNRLKSA-N	485.556	3.431	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95730424	UDSHYHUEGCAODY-FGSXEWAUSA-N	479.643	3.074	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)C5CC5)C[C@@H]34)cc2)cc1	95875400	FCNLNHSJTRJKFE-JIMJEQGWSA-N	461.606	3.217	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2cccnc2)[C@@H](CO)N3)c1	95878443	ILKQXIGZNGVEOV-NQHRYMMQSA-N	456.546	3.440	0	1	JGAF	
CCN1[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]1[C@@H](C(=O)N[C@H](C)c1ccccc1)[C@@H]2CO	95881380	ZKAOCLWSKLLNSY-ADPWPYNJSA-N	487.600	3.385	0	1	JGAF	
CC1=C(C)C(=O)O[C@H]([C@]2(C)O[C@H](O)[C@@]34CC[C@H]5[C@H](CC=C6C=CCC(=O)[C@]65C)[C@@](O)(CC[C@H]23)O4)C1	95889825	KCDDRMMSSUETPV-AGGYVASNSA-N	484.589	3.491	0	1	JGAF	
CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(C)c4)cc3C(=O)N2C)O1	95892463	WYPBPPMWJUYBBH-CBQOVEMMSA-N	466.538	3.156	0	1	JGAF	
Cn1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)n1	101448341	BMLUECIKNCZOMW-RZDIXWSQSA-N	489.546	3.264	0	1	JGAF	
C[C@@H](Nc1nc2c(/C=C3\NC(=O)NC3=O)cnn2c(NC2CC2)c1C#N)c1cccc(Cl)c1	117825369	ZNSOWXGHUKNHQP-XZDJTBRNSA-N	462.901	3.182	0	1	JGAF	
CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](C)c2cnc(OC)cn2)n2c1COCC2)c1ccccc1	146143255	URSPYWGARJUNJM-VQIMIIECSA-N	463.538	3.189	0	1	JGAF	
Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)NCc5ccn(C)n5)cc4c3)n2)c1	205650093	HRJRCUZNLLPEBL-UHFFFAOYSA-N	461.917	3.419	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1	216889267	GVRONTFMKDHPGJ-SCRDCRAPSA-N	466.489	3.173	0	1	JGAF	
COC(=O)c1cccc(COc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3CCCO3)nc2=O)c1	219959148	GBRTVQYLSDTMQQ-NRFANRHFSA-N	462.502	3.390	0	1	JGAF	
COCCCN1CCN(C(=O)c2cc3c(cc2C)nc(O)c2cnn(CC4CC4)c23)C[C@@H]1C	261127382	KMBUEHAGOPXACZ-KRWDZBQOSA-N	451.571	3.191	0	1	JGAF	
COC(=O)C1=Cc2cc3c(cc2-c2c(cc(OC)c(OC)c2OC)C=C1C(=O)OC)OCO3	377848783	BYLISLHJPLIGTL-UHFFFAOYSA-N	454.431	3.235	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(Br)nc3[nH]2)C(C)C)cc1	586933044	LUZPZTGQOCCMEP-QGZVFWFLSA-N	480.388	3.032	0	1	JGAF	
C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)C[C@H](C)O1	586968668	PUBDGBQHMAGFSR-QWRGUYRKSA-N	456.963	3.220	0	1	JGAF	
COC(=O)c1cc2[nH]c(-c3cc(I)c(N)cc3OC)nc2cc1OC	587179225	SHKYPBOOFYNRRQ-UHFFFAOYSA-N	453.236	3.221	0	1	JGAF	
NC(=O)CN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(Cl)ccc21	587326583	CMJPRLDZXALWRP-XUZZJYLKSA-N	466.852	3.271	0	1	JGAF	
CCCCN(CCCC)c1ccc(-c2nn(C(=S)NCC(N)=O)c(=O)c3ccccc23)c(O)c1	587667283	YKLXZSZTPFRPTE-UHFFFAOYSA-N	481.622	3.384	0	1	JGAF	
CCOCCOCc1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1	587778740	OOFQJLKTQFHZLN-UHFFFAOYSA-N	465.598	3.158	0	1	JGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cc(Cl)ccc4O)CC3)cc21	653699469	VNSGCPMEMQJEKJ-UHFFFAOYSA-N	473.888	3.180	0	1	JGAF	
C=CC(=O)N[C@@H](Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)[C@H](O)[C@@H](O)C(=O)OCC	1857561331	RPLDTTDYKQYGCU-SESVDKBCSA-N	452.334	3.159	0	1	JGAF	
Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCOC5(CCNCC5)C4)cc3)sc2n1	1857600928	PBCHSVZGVAROKY-UHFFFAOYSA-N	465.623	3.118	0	1	JGAF	
CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)NC(=N)S[C@@]4(COC)C[C@H]43)c2)cn1	1857620799	JMBJLUDMTZCGCO-IWMITWMQSA-N	463.510	3.297	0	1	JGAF	
OC[C@H]1O[C@@H](c2nc3ccc(-c4nc(-c5ccc(Br)cc5)no4)cc3[nH]2)C[C@@H]1O	61906979	RFTYDJHQCNTARD-GVDBMIGSSA-N	457.284	3.226	0	3	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)NCCN1CCOCC1	770386	URYXBSMGSUFCMX-UKILVPOCSA-N	467.566	3.024	0	1	JGAF	
COCCNC(=O)C[C@@H]1c2nc(-c3ccsc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222545	NIYHRAPFQKDWGG-MVAUCRKUSA-N	464.653	3.440	0	1	JGAF	biogenic
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3nccs3)c21	8661259	XOBOEKQODYTTSI-UHFFFAOYSA-N	472.386	3.007	0	1	JGAF	
CN(C)Cc1ccc(CSCCN/C=C(/NCCSCc2ccc(CN(C)C)o2)[N+](=O)[O-])o1	13452522	ARSAQZQCCQIFRU-XKZIYDEJSA-N	497.687	3.417	0	1	JGAF	
Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)cc2n(C)c1=O	13678773	AZGRESCKAVVMKU-UHFFFAOYSA-N	483.322	3.012	0	1	JGAF	
COc1cccc2c1CC[C@H]1CN(CCn3c(O)nc4c(sc5nc(C)cnc54)c3=O)C[C@@H]21	13807911	UHWMKXZEHKUXCT-WMLDXEAASA-N	463.563	3.086	0	1	JGAF	
C[C@@H]1O[C@H](c2ccc3c(c2O)C(=O)c2ccc4c(c2C3=O)C(=O)C[C@@](C)(O)C4)CC[C@@H]1N(C)C	15218289	VHNOLQAJFPFISB-KSDNRKRYSA-N	463.530	3.218	0	1	JGAF	biogenic
CN1CCN(CCCNc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1	23359375	NJYWMJXFIMGVQL-UHFFFAOYSA-N	486.638	3.114	0	1	JGAF	
N=C(N)Nc1ccc([C@@H]2C/C(=C/I)OC(=O)[C@@H]2NC(=O)c2ccccc2)cc1	27427735	XDKMLHUPRBBCGK-CZAONCGOSA-N	490.301	3.097	0	1	JGAF	
CCOC(=O)[C@@H]1[C@@H](C(=O)OCc2ccccc2)N1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	27645177	CZNHEIPEUGDAGN-WEWQINCGSA-N	496.560	3.008	0	1	JGAF	
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc5nsnc45)CC3)CN(C)[C@@H]1C2	28950346	RQNQJIVKBHFCBI-DNVFCKCGSA-N	477.634	3.084	0	1	JGAF	
CCc1ccc(S(=O)(=O)N[C@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3C[C@H]2O)cc1	33972336	KCRNOVULDSNKBZ-RPWUZVMVSA-N	466.559	3.447	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H](O)CC3)c1	40876942	VYUCKQGUYGLMNY-DHIUTWEWSA-N	470.522	3.413	0	1	JGAF	
COC(=O)c1ccc(-c2nc3c(NCc4ccccc4C)ncnc3n2CCNC(C)=O)cc1	82180193	MZFDKRQDJKZUQU-UHFFFAOYSA-N	458.522	3.337	0	1	JGAF	
C[C@H](O)CNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1	82218490	FGZHQJACTNZRTK-APTRMMRNSA-N	475.545	3.171	0	1	JGAF	
Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CC[C@@H](N)C1CC1	95556358	CHDRQBVUJXKBGV-LLVKDONJSA-N	463.361	3.178	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCCC1)CC31CN(Cc2nccs2)C1	95665973	NKWRKLIGRFCWRO-HXUWFJFHSA-N	466.607	3.452	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)Cc1cccnc1)[C@@H](C)CO2	95687715	WJVCIRMMRHPCSM-AXHZCLLHSA-N	496.608	3.005	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)C1CCC1	95701254	OORKZMYQCAZRNE-IXFSTUDKSA-N	476.639	3.281	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O	95754713	XOJYTORVKQZDSJ-GOHWNWGWSA-N	479.621	3.316	0	1	JGAF	
Cc1ccccc1S(=O)(=O)N1CC[C@H]2[C@@H](CO)N(C)c3ccc(Br)cc3[C@H]21	95878594	QCIBTGVEEBEXKU-CVAIRZPRSA-N	451.386	3.320	0	1	JGAF	
O=C(O)CCCCCCCOc1ccc(NC(=O)[C@@H]2C(=O)N[C@H](c3ccccc3)C2=O)cc1	98050701	JRZATXRHPZLNKC-FGZHOGPDSA-N	452.507	3.486	0	1	JGAF	
O=C(NC1=N[C@H]2CCc3cc(O)ccc3[C@H]2C1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1	100846122	HVTBHVAKSYJRJK-LPQSXTOPSA-N	481.618	3.494	0	1	JGAF	
C[C@@H]1CCCCN1C(=O)[C@H](CCn1cccc1C#N)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1	115082772	WPYNFVJDHQRBAL-KUHUBIRLSA-N	498.436	3.387	0	1	JGAF	
C[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@@H](N)[C@H]1O	140231396	CGBJYLPDYMUGJF-FSIOHVESSA-N	453.493	3.458	0	1	JGAF	
COc1ccccc1N1CCN([C@H](C)CN2C(=O)[C@@H]3Sc4ccccc4[C@@H]3N(C)C2=O)CC1	169292240	DLIMQLKKPBESSE-MQNAVGNWSA-N	466.607	3.315	0	1	JGAF	
Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@@H]3c3ccccc3OCCO)cc2)no1	169695636	JMKPOZKTQXTSHP-GOTSBHOMSA-N	477.517	3.305	0	1	JGAF	
CCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](N)[C@@H](OC)CC1	169699418	NQHWHFYLQUZHKW-HOCLYGCPSA-N	491.568	3.082	0	1	JGAF	
CCOC(=O)C1=C([Si](C)(C)C)c2ccccc2N(S(=O)(=O)C(F)(F)F)[C@@H]1C(=O)OCC	195260523	HHTJYDSDDYSLIB-HNNXBMFYSA-N	479.549	3.482	0	1	JGAF	
CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC(O)(c3ccccc3)CC2)CC1	261185748	XJINRZRZZTULKI-XUTJKUGGSA-N	483.638	3.266	0	1	JGAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(F)c(F)c(Cl)cc4[nH]3)cc2)CC1	586957056	PGKNLFUYQPMXHG-UHFFFAOYSA-N	454.886	3.014	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@H](c1cnc3c(c1)c(C)nn3[C@@H]1CCS(=O)(=O)C1)CC2=O	587491556	LGMFYHUUGDJWOU-QVKFZJNVSA-N	455.536	3.464	0	1	JGAF	
O=C(NC1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1)c1ccccn1	1772575425	XWJKGLRLRPUWLD-UHFFFAOYSA-N	473.415	3.369	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ccccc2C[C@H]1C(=O)Nc1ccccc1)c1ccccc1	1772652128	SXGUMECDXUJBHY-NWVWQQAFSA-N	456.546	3.048	0	1	JGAF	
O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4cn(-c5ccccc5)nn4)CC3)c(F)cc2c1=O	1857634255	BUCHNDYNZUDVSP-UHFFFAOYSA-N	488.523	3.077	0	1	JGAF	
CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=C[C@](C)(O)C[C@H](C)CC=C[C@@H]3[C@@H]1O	2356425098	FMVOQLPSYHHBLW-JWBUFSBLSA-N	465.590	3.246	0	1	JGAF	
COC(=O)C[C@@H]1[C@]2(C)C3=C(C)[C@H](C4=CCOC4=O)C[C@@H]3O[C@@H]2[C@H](OC(C)=O)[C@H]2C(C)=CCC(=O)[C@@]21C	2356461118	WCUCXGGXUMYXNT-WONKSKBGSA-N	498.572	3.246	0	1	JGAF	
CC[C@H](C)C[C@H](C)CC[C@@H]1CCC[C@H](c2c(O)c([C@@H]3C[C@H](O)[C@@H](O)[C@@H]3O)cn(C)c2=O)O1	2356475548	IBHQZHNSPLOUKU-FMCFOCFYSA-N	451.604	3.124	0	1	JGAF	
CC(=CCn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)C2=C(CC[C@@H]1C)C(C)(C)[C@H](O)C[C@H]2O	2356800428	QBJZKFVAHPCQAC-XYGACHEMSA-N	454.639	3.449	0	1	JGAF	
CC1CCN(CCCNC(=O)[C@@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1	9153017	HHRUSQQWZFDJNA-HXUWFJFHSA-N	453.635	3.007	0	3	JGAF	
C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1	13478774	VLSAHZBZKQJVOG-ORWRTOQWSA-N	458.518	3.021	0	3	JGAF	
CS(=O)(=O)N1CC2(CCN(C(=O)Nc3cnc(-c4ccccc4)cn3)CC2)c2ccccc21	602627	PCFKMZRPZATASD-UHFFFAOYSA-N	463.563	3.489	0	1	JGAF	
CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)N[C@H]4CCC[C@H](C)[C@H]4C)C3)cc2C[C@@H]1C	9428824	MWPIJFMACZFPTL-PHTMTLDSSA-N	475.655	3.326	0	1	JGAF	
CC(C)(N)C(=O)N[C@H](CCC1CCCCC1)C(=O)N1CCC2(CC1)C[S@@](=O)c1ccccc12	28254631	WYTAVJVHWGEFBI-PPGPUPIYSA-N	473.683	3.251	0	1	JGAF	
COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3ccc5c(c3)NC(=O)CO5)C4)c2c1	28817454	RALXKFDDGRFRBM-QGZVFWFLSA-N	469.501	3.047	0	1	JGAF	
Cc1noc(C)c1-c1ccnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12	33820017	WPAUOGLPADBHFO-OAHLLOKOSA-N	471.517	3.391	0	1	JGAF	
CS(=O)(=O)N1CC2(CCN(C(=O)Nc3nccc(-c4ccccc4)n3)CC2)c2ccccc21	40951698	IYUNJVYGIFVJIK-UHFFFAOYSA-N	463.563	3.489	0	1	JGAF	
CC(=O)O[C@@]1(C)[C@@H](COC(=O)c2ccccc2)O[C@H](n2cnc3c(Cl)ncnc32)[C@]1(C)F	58592657	KMFXMKZVUZGOKU-LYARXQMPSA-N	462.865	3.284	0	1	JGAF	
CN(C)[C@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5c(Cl)c[nH]c5c4)C3=O)ccc21	66077567	PUHMWCUNFHLRNI-UNMCSNQZSA-N	472.998	3.454	0	1	JGAF	
COc1ccccc1CCNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2cccc(C)c2)n1	82146988	ZPIKANYFXBPACF-UHFFFAOYSA-N	473.577	3.420	0	1	JGAF	
O=C(N[C@@H]1CCCCNC1=O)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2	82181838	JLKAPMYIHZCKRZ-DHIUTWEWSA-N	496.652	3.214	0	1	JGAF	
CC1(C)C[C@H](NC(=O)C2=NS(=O)(=O)c3ccccc3N2)c2cc(Br)ccc2O1	84652383	QPYPWDPMIQJMKO-AWEZNQCLSA-N	464.341	3.380	0	1	JGAF	
CCc1cc2cc(-c3c(C)nc(NCC(C)(C)C)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2cn1	84704057	FNSXSEYTIBETAG-VIDZHXABSA-N	469.586	3.128	0	1	JGAF	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3)O[C@@H]1CO2	95888884	ZYJQZMHVTPLEPQ-KIFXHHALSA-N	479.577	3.368	0	1	JGAF	
CO[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN(C(=O)Nc1ccccc1F)[C@@H](C)CO	95899022	PETXHQBGDUFNPW-KGVIQGDOSA-N	481.590	3.012	0	1	JGAF	
Cn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(c4nc5cc(Cl)ccc5s4)CC3)cc21	101017612	CFXZNOZJUUAQRY-UHFFFAOYSA-N	469.954	3.409	0	1	JGAF	
O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(C2CC2)C(=O)[C@H]13	102148986	SUYBHTZNAJPRSN-OAIJQJBHSA-N	469.969	3.040	0	1	JGAF	
CCCc1cnc(N2CCC(Oc3ccn(-c4ccc(S(C)(=O)=O)c(F)c4)c(=O)c3)CC2)nc1	118668657	ZTUGHYYCNNBDMD-UHFFFAOYSA-N	486.569	3.170	0	1	JGAF	
N[C@H]1CCCN(c2ccncc2Nc2ncc3ccc(-c4cc(C(=O)NC5CC5)ccc4F)nn23)C1	142896337	NLDMLONURZMDCO-KRWDZBQOSA-N	486.555	3.494	0	1	JGAF	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C=C[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1	195304365	BAGRNOLJNGNKJI-MWIVGIEESA-N	451.998	3.461	0	1	JGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(Nc4ccc(Cl)c(C(F)(F)F)c4)nc23)N1	205041726	PLLSAXNZCWMNKI-ACAGNQJTSA-N	478.822	3.295	0	1	JGAF	
C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(OC(F)(F)F)cc2)no1	221670773	VFQOXIRRHLWYFA-MISXGVKJSA-N	480.403	3.304	0	1	JGAF	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1	587051524	YDPSEEVLQANUSE-CMDGGOBGSA-N	461.931	3.254	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC(=O)N(c2ccc(OC)cc2)N=C1C(=O)OC	587479126	BCMWWCSFIOFWRD-DEOSSOPVSA-N	452.463	3.023	0	1	JGAF	
COc1ccc(C[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1S(N)(=O)=O	587605281	CDODRKAMUMZTCO-NFBKMPQASA-N	455.488	3.011	0	1	JGAF	
O=C(c1n[nH]cc1I)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587655278	AKVXCYCWGQTDDC-UHFFFAOYSA-N	478.196	3.358	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]12CCC(=O)N1CCc3cccc2c31	963146170	PYXIKECYGVVJKA-WAIKUNEKSA-N	455.536	3.316	0	1	JGAF	
C[C@@H](O)CN1CCN(C(=O)C[S@](=O)C(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1	1772577627	NXRPCOQBTJOWMW-JTBPQFFMSA-N	469.434	3.357	0	1	JGAF	
Cc1nc(N)c2ncn(C3CN(C(=O)c4ccn(CC5CCN([C@H]6C=CCCCC6)CC5)c4)C3)c2n1	1857589360	CDVHOZBZQJJOFX-QFIPXVFZSA-N	488.640	3.426	0	1	JGAF	
O=C(Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1	1857656122	VCHWYEFWFGBZHT-UHFFFAOYSA-N	475.388	3.455	0	1	JGAF	
COc1cc(C2=N[C@H]([C@H]3SC[C@H]4[C@H]5SC[C@@](C)(C(=O)N43)N5C)CS2)c(O)c2ccccc12	2356436044	YMNOSVQKCORTHR-XHYKENHWSA-N	487.672	3.463	0	1	JGAF	
CNC(=N)N[C@@H](CCCC(=O)CC(=O)CCc1ccc(O)c(OC2CCCC2)c1)CCN1C=CNC1	2356859766	TYIVNQSPLWSFRZ-NRFANRHFSA-N	499.656	3.181	0	1	JGAF	
COC[C@H](C)n1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c1C	2663609	OBPBBUSZIHWRAK-INIZCTEOSA-N	485.002	3.248	0	3	JGAF	
CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(F)c(F)c3)c2)C1	8583191	XDASKVNQUSJGAR-CYBMUJFWSA-N	470.469	3.320	0	3	JGAF	
COCCCN1C(=O)[C@@H](CC(=O)NCc2cccc3ccccc23)CC(C(=O)N(C)C)=C1C	61920977	QYXSPTPPMVZZEW-OAQYLSRUSA-N	451.567	3.093	0	3	JGAF	
COc1ccc(N2C(=O)c3ccccc3NC(=O)[C@@H]2C(=O)Nc2ccc(N3CCOCC3)cc2)cc1	95600245	MFRIKYPTWQCEDI-DEOSSOPVSA-N	486.528	3.138	0	3	JGAF	
COc1ccccc1N1CCN(Cc2nc3c4ccccc4n(C)c(=O)n3c2Br)CC1	13780718	HRZXJRNWOCFPLR-UHFFFAOYSA-N	482.382	3.280	0	1	JGAF	
O=C(O)C[C@@H]1Nc2ccc(C(=O)NCc3nc4ccccc4[nH]3)cc2CN(CCc2ccccc2)C1=O	26845431	FZAFVZGCFVREAA-DEOSSOPVSA-N	497.555	3.333	0	1	JGAF	
COc1ccc([C@@]2(O)c3c(ccc(/C=C/[C@@]4(C)CC[C@@H](C(C)(C)O)O4)c3O)NC(=O)[C@@H]2OC)cc1	35066215	UUEDXFOVEZEJLQ-MZHVLKCMSA-N	483.561	3.326	0	1	JGAF	
CN1CCN(C(=O)N2CCC(c3nc(-c4cc5ccccc5[nH]4)c4c(N)nccn34)CC2)CC1	71316682	CXRYMRCHAWOIJQ-UHFFFAOYSA-N	458.570	3.007	0	1	JGAF	
COc1cc2nc(N3CCCN(C)CC3)nc(NCCc3cccc(OC)c3OC)c2cc1OC	82131036	WZUAZAIPWLNVND-UHFFFAOYSA-N	481.597	3.461	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](C)c3ccc(F)cc3)N(C(=O)c3cnccn3)C2)c1	82214091	ZWUXYWHRPIKGLU-OUPRXKBMSA-N	478.524	3.302	0	1	JGAF	
CN(C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1)[C@H](CO)CCC(=O)NCCF	84758145	LHROVEQUEJTMFN-CTNGQTDRSA-N	487.616	3.009	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccc(Cl)cc3)O[C@H]1CO2	95605199	BALJBLZYDGZLCK-RRPUWOKSSA-N	485.968	3.386	0	1	JGAF	
COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccc4F)nn3)O[C@H]2CO)cc1	95906791	RHKONGSZIWJHSQ-HARLFGEKSA-N	469.517	3.213	0	1	JGAF	
COc1cccc(Cc2nc3cc(C(=O)NC[C@@H](O)CO)ccc3n2CCc2ccccc2F)c1	96913812	LEHFLKOUYDRBMQ-OAQYLSRUSA-N	477.536	3.101	0	1	JGAF	
COc1ncc(-c2ccn3nc(NC(C)=O)nc3c2)cc1NS(=O)(=O)c1ccc(Cl)cc1	96921865	YQNNUPLNGSZSSB-UHFFFAOYSA-N	472.914	3.213	0	1	JGAF	
CCOc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(C(C)C)C(=O)[C@H]24)cc1	100290529	YZOLDXXQDISBNP-ZRQXCXMJSA-N	495.620	3.278	0	1	JGAF	
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc2c(c1)OCO2	116880465	CEMWPWPBXGCHCV-TYKWCNGQSA-N	478.593	3.246	0	1	JGAF	
O=C(NCC1CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1	117716724	RBJVGJZOLCNRBD-VWLOTQADSA-N	493.567	3.371	0	1	JGAF	
COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)nc3c2=O)ccc1OC[C@H](O)C1CC1	118251915	NGHQAEQUCRYTTM-IBGZPJMESA-N	452.898	3.359	0	1	JGAF	
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C=C[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1	169303254	NDNKRBKOMOBGDC-LCLYZWHDSA-N	486.538	3.222	0	1	JGAF	
C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)[C@H](O)C[C@@H](O)C[C@@H]1C[C@H]3O)C(=O)O	169621719	HQMODQLSLMTEGC-IFZHESNGSA-N	466.659	3.446	0	1	JGAF	
CCOC(=O)[C@H]1[C@H]2C(c3ccc(O)c(C)c3)=C(c3ccc(O)c(C)c3)[C@@H]([C@H]1C(=O)OCC)[S@@]2=O	299814753	BGCRGTBCRCDRIK-NRDCRQTOSA-N	484.570	3.497	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)c(F)c(F)c3[nH]2)[C@@H](C)O)cc1	586939827	XIUNJVLAJJPRIJ-GLEZIHRCSA-N	476.299	3.013	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2c1	587148054	FHRKHKAUVZTXAQ-HNNXBMFYSA-N	462.522	3.436	0	1	JGAF	
Cn1nc(-c2nc3cc(Br)cc(F)c3[nH]2)c(I)c1C(=O)O	587180100	LXJKINFCOZVGEK-UHFFFAOYSA-N	465.020	3.168	0	1	JGAF	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3c(Cl)c(Br)cnc3[nH]2)c1	587230940	JZEMDDZFGAMYRJ-UHFFFAOYSA-N	480.750	3.321	0	1	JGAF	
COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587579856	ADJDOJAYQXXSSY-MBSHLRGSSA-N	455.463	3.275	0	1	JGAF	
COc1cccc(CNC(=O)[C@@H](Cc2ccc3c(c2)OCO3)[C@@H](CO)Cc2ccc3c(c2)OCO3)c1	653726144	KCSLXALOTPCWNK-GGAORHGYSA-N	491.540	3.479	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)C[C@H]1c1ccccc1F	1772605871	JYZCWQJSIDETRK-INIZCTEOSA-N	475.464	3.047	0	1	JGAF	
COc1ccc([C@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O[C@@H]2CO)cc1OC	1772644498	CIKYRXSZZACYFL-PXDATVDWSA-N	494.452	3.467	0	1	JGAF	
COc1ccc(OC)c(-n2cc(-c3ccccc3S(=O)(=O)c3ccc(C(=O)O)cc3)nn2)c1	1857618489	NEORHHMZDXAHBE-UHFFFAOYSA-N	465.487	3.483	0	1	JGAF	
NC(=O)C1CCN([C]2C=C(c3noc([C@H]4CCCN4Cc4ccc(Cl)cc4)n3)C=CN2)CC1	2356317303	FXQXQTCVGQJSGX-HXUWFJFHSA-N	467.981	3.247	0	1	JGAF	
CC[C@@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2nc3ccccc3s2)CC1	19500660	GYKMEFCRUFUXED-FQEVSTJZSA-N	497.650	3.296	0	3	JGAF	aggregator
COCCNC(=O)C[C@@H]1c2nc(Nc3ccccc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	3841624	VVDYAEPTFBJWIZ-IGDHQNPBSA-N	473.639	3.455	0	1	JGAF	biogenic
COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)CC(C)(C)C)C[C@@H]2C(=O)N3)c(OC)c1	4235847	WMUHGYYIYVQSDO-OAQYLSRUSA-N	465.550	3.412	0	1	JGAF	biogenic
O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1	4238410	GBQOHTRRLSBCND-UHFFFAOYSA-N	450.905	3.104	0	1	JGAF	
C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)Nc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O	13676887	NRXSOZMUMJSFIW-ALPMVPHJSA-N	493.951	3.441	0	1	JGAF	
COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c1	16042403	DVBOIDLTRVIXST-ZFGGDYGUSA-N	486.572	3.236	0	1	JGAF	biogenic
NC(=O)[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C1CCCCC1	26281212	NDKYYSFPOCCESP-PBXXJUDPSA-N	460.578	3.404	0	1	JGAF	
CC(=O)OC/C=C(\COC(C)=O)[C@H](C[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@]2(O)CO)OC(C)=O	39109590	PWSPNYARWLOBKT-SVFLZDNOSA-N	482.614	3.327	0	1	JGAF	
CC(C)(N[P@](=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1)C(=O)O	40568039	PDFRPHWMYDLTGH-SCPAUEOYSA-N	472.442	3.182	0	1	JGAF	
NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cc(F)cc(F)c1F	42887977	CZLBFVYBAQAGMN-UHFFFAOYSA-N	458.444	3.185	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCOc1ccccc1	82214395	BWTSOPQCXSQLLU-YBTXTGCKSA-N	452.551	3.343	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	82219720	RISZHXHHXSYMOR-COTUQKQKSA-N	494.654	3.381	0	1	JGAF	
CS(=O)(=O)n1c(COCCN2COc3ccccc3C2=O)cc2cc(C(F)(F)F)ccc21	103266598	LYURPGSMXKVMMP-UHFFFAOYSA-N	468.453	3.477	0	1	JGAF	
C[C@@H]1CN(Cc2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CCN1	117733686	BPEQUIQBCWEGBU-QGZVFWFLSA-N	462.602	3.181	0	1	JGAF	
O=C(Nc1nc2ccc(Cl)cc2[nH]1)N1CCC(F)(c2ncc([C@H](O)CO)cc2F)CC1	141067564	PTIKJUYDRZMMER-MRXNPFEDSA-N	451.861	3.269	0	1	JGAF	
CCS(=O)(=O)c1ccc(OC2CCC3(CC2)OCCO3)c(-c2cn(C)c(=O)c3[nH]ccc23)c1	146706814	BNDNNEBBNKRBOY-UHFFFAOYSA-N	472.563	3.392	0	1	JGAF	
Nc1cc(-c2ccncc2NC(=O)c2nc(-c3nccs3)ccc2N)nc(C(F)(F)F)n1	168303273	UJBYRAUXLUMCGW-UHFFFAOYSA-N	458.429	3.493	0	1	JGAF	
C[C@@H]1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C(F)(F)F)n21	206651202	QNQFPYADHVFRKQ-GFCCVEGCSA-N	486.429	3.480	0	1	JGAF	
CN1CCN(CCCN2N=C3/C(=C/c4ccccc4)CS(=O)(=O)C[C@@H]3[C@H]2c2ccccc2)CC1	253669521	GAVLJSKMZGEFOA-NNDHNKOGSA-N	478.662	3.165	0	1	JGAF	
O=C(O)CCc1ccccc1C[C@H]1[C@H](c2nc(C(=O)NCCCCCO)co2)[C@H]2CC[C@H]1O2	261074004	APMBRCHHELJNLE-LPOZWGFCSA-N	456.539	3.088	0	1	JGAF	
CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccc(C#N)cc2)C1	299885686	VVIRXFXIZXVMQX-DBXWQHBBSA-N	460.582	3.368	0	1	JGAF	
Cc1nc(NS(C)(=O)=O)sc1-c1nc2c(Br)cnc(Br)c2[nH]1	586950721	BLPHFDIYATULHL-UHFFFAOYSA-N	467.168	3.286	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(Cl)cnc3[nH]2)cc1	586953345	SJYKJEUTMJHSPM-INIZCTEOSA-N	465.963	3.464	0	1	JGAF	
Cc1nc(N2CCOCC2)sc1C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587661715	SFBKGKIPSQSXAO-UHFFFAOYSA-N	450.495	3.493	0	1	JGAF	
COC(=O)c1c(CC(=O)O)[nH]c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587790441	IHDMKPHYCQAEQH-GSDQLPOLSA-N	453.308	3.436	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(S(=O)(=O)NCCC(=O)O)c2)N1	587840466	LJYNAYSPWORGLY-FKIZINRSSA-N	485.375	3.139	0	1	JGAF	
CCN(CCCNC(=O)CC[C@@H]1NC(=O)[C@H]2[C@@H]3CCCCC[C@H]3S[C@H]2N1)c1ccccc1	618016389	UGWOHKNNTWVKFP-ZMQQLZQCSA-N	458.672	3.483	0	1	JGAF	
CCn1c(=O)c(-c2ccc(-n3cccc(C)c3=O)cc2Cl)cc2cnc(NC3COC3)nc21	653861110	YJZIVGDUWQTSQX-UHFFFAOYSA-N	463.925	3.402	0	1	JGAF	
O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@]3(C(=O)Nc4cc(OC(F)(F)F)ccc43)N12	962659256	DZCFPTUQYFTWHW-FCHUYYIVSA-N	457.408	3.428	0	1	JGAF	
CCn1c2c(c(O)nc1=O)[C@H](c1ccc(C)cc1)C1=C(CN(CCc3ccc(OC)cc3)C1=O)N2	1772626027	MWNUDTXWOMXGKW-OAQYLSRUSA-N	472.545	3.182	0	1	JGAF	
O=C(NCCN(CCNC(=O)c1ccccn1)Cc1ccc2ccccc2c1)c1ccccn1	1857584167	HFVMAXVFTCIVGG-UHFFFAOYSA-N	453.546	3.292	0	1	JGAF	
CCn1c(C(=O)NCC(C)(C)O)ccc1C(CC)(CC)c1ccc(OC[C@@H](O)CO)c(C)c1	1857651471	ORDBSJFARHDMKU-FQEVSTJZSA-N	460.615	3.155	0	1	JGAF	
COc1ccc(CC(=O)N2CC[C@@H](CC(=O)O)[C@H](CCN(C)CCc3ccccn3)C2)cc1	2356320071	DAVFDQZFMUIGLF-FCHUYYIVSA-N	453.583	3.137	0	1	JGAF	
CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@]2(O)CC[C@H]3[C@@H]4CC=C5[C@H](O)CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	2356652584	IWDRXJVNEOZILC-JDNIZWRJSA-N	472.622	3.481	0	1	JGAF	
CC(C)c1ccc(CC(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)cc1	61896036	SAYDUFXDOMMBKE-HSZRJFAPSA-N	480.533	3.450	0	3	JGAF	
COc1ccc(CN2C(=O)[C@@H](CC(=O)NC3CCCCC3)CC(C(=O)N3CCOCC3)=C2C)cc1	61921968	OVOTUPAKLNILAS-OAQYLSRUSA-N	483.609	3.016	0	3	JGAF	
CCOC(=O)CC[C@@]1(C(=O)OCC)C[C@@H](CC(=O)NCc2ccc(C)o2)C(=O)N2CCCC=C21	203469173	LWHVKTJGJNFULB-IQGLISFBSA-N	474.554	3.013	0	3	JGAF	
COc1cccc2c1cc(C(=O)NCc1ccc(C(=N)N)cc1)n2Cc1cccc(C(=N)N)c1	3831896	PXKGLTDMHVKDNJ-UHFFFAOYSA-N	454.534	3.196	0	1	JGAF	
CN(c1ncccc1NC1CC1)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1	13758749	HWFRGECNFTWHDK-UHFFFAOYSA-N	482.610	3.250	0	1	JGAF	
CSCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1	13836453	RWSCEBVMFKGIHF-UCWXVSLCSA-N	470.678	3.269	0	1	JGAF	
O=C1N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1	14907369	WWTSWTPNILRSJX-XDZXDJIYSA-N	466.622	3.241	0	1	JGAF	
NC(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1	19332369	DMUSEZGQWINXSL-DEOSSOPVSA-N	480.634	3.048	0	1	JGAF	
O=C(c1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2ccccc2)c1=O	25415960	KTSBRKYWZXOZPA-AEFFLSMTSA-N	467.522	3.048	0	1	JGAF	biogenic
Nc1nc(N)c2c(OCC3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cccc2n1	28971826	BUPTYHGCSZASLW-UHFFFAOYSA-N	463.563	3.427	0	1	JGAF	
C=CC(=O)N1CCC[C@H](N(C)c2nc(Nc3ccc(N(C)C(=O)CC)cc3)nc3[nH]cnc23)C1	66104095	YECOQKGDBYGDTP-SFHVURJKSA-N	462.558	3.083	0	1	JGAF	
Cc1ccc(C(=O)NC[C@H](C)CO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O	72175432	SOMNCVPYKMGVHO-ZDUSSCGKSA-N	477.895	3.410	0	1	JGAF	
CCOC(=O)[C@H]1CCCN(Cc2cn([C@@H]3CCCC[C@@H]3OC(=O)Cc3ccccc3)nn2)C1	73198325	CZMQCMKMUVYUPI-WWNPGLIZSA-N	454.571	3.323	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCO)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)c1	82214067	AYVGZNDVJOFGJR-SXOMAYOGSA-N	488.584	3.200	0	1	JGAF	
COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)c1	84422465	IWEIWIWPRAOAAI-AHWVRZQESA-N	457.574	3.462	0	1	JGAF	
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)n1c(=O)[nH]c2ccccc21	95558524	CLQMFOOMFPNKNA-CQSZACIVSA-N	479.364	3.098	0	1	JGAF	
Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@H]1CO	95675729	HMAQNEDPCLDOSX-OLMNPRSZSA-N	483.352	3.111	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)Cc1ccccc1	95700950	UYHVMFVJXJRMHG-FHAGJXEFSA-N	496.633	3.044	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C)O3)cc1	95861820	RFICUQLTBWEIAN-MFEFFIJZSA-N	470.570	3.121	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95865225	AIQFTOWLBKOXQO-HOZJOUCCSA-N	485.556	3.431	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccncc1)CC31CCN(C(=O)NC(C)C)CC1	95865882	HMIROQCENSQIOP-QFIPXVFZSA-N	491.592	3.213	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(C(=O)NC(C)C)C1	95868753	RQYWECVDTCXPHS-NRFANRHFSA-N	480.540	3.176	0	1	JGAF	
COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1	95888605	ONBUVANDGSISIE-LMNJBCLMSA-N	456.470	3.022	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Cc4cccs4)cc3C(=O)N2C)O1	95891607	OTQDEBLEGXOUAD-WEYGHZABSA-N	485.606	3.226	0	1	JGAF	
O=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@H](CCn2cc(-c3ccccc3F)nn2)O[C@@H]1CO	95904483	JZSQBZHKQZNUBA-NQSCKRDGSA-N	457.481	3.344	0	1	JGAF	
CN1CCN(Cc2ccc(Cc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)cc2)CC1	96169570	OAUFFULFELARHJ-UHFFFAOYSA-N	475.618	3.138	0	1	JGAF	
CC1(C)CC(=O)N(CC(=O)N[C@H]2CC[C@H](CNS(=O)(=O)C3CC3)CC2)c2ccccc2S1	101441266	CAFNXYFWAJEYHZ-CALCHBBNSA-N	479.668	3.051	0	1	JGAF	
CN(C)c1ccccc1N1CCN(C[C@H](O)COCCOc2ccc(Br)cc2)CC1	103254575	NJBOVJBIZRVSGX-FQEVSTJZSA-N	478.431	3.094	0	1	JGAF	
CC[C@@H](NC(=O)c1cc(C(=O)N2[C@@H](COC)CC[C@@H]2COC)n2c1COCC2)c1ccccc1	146138822	DRFFKJUBHQARRC-KCZVDYSFSA-N	469.582	3.165	0	1	JGAF	
COC1CCC(C(=O)N2CC(Oc3ccc(NC(=O)N4Cc5ccncc5C4)cc3)C2)CC1	165761901	AYWPAXQOYCEEOT-UHFFFAOYSA-N	450.539	3.424	0	1	JGAF	
CCCO[P@@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)OCC(Cl)(Cl)Cl	169301424	CPCUFRDNXBFDSB-UALNHZPVSA-N	477.665	3.237	0	1	JGAF	
CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CCC[C@@H]5O)c4n3)nc2)CC1	169706848	JMKFDLUOTSBWIY-UNMCSNQZSA-N	458.570	3.392	0	1	JGAF	
O=C(O)CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1	169706927	NROJANSVZVKJQE-UHFFFAOYSA-N	487.568	3.271	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)ccc(F)c3F)sc2N)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1	216890229	KVYQPSVHULBNGT-WZRBSPASSA-N	484.479	3.312	0	1	JGAF	
CC[C@@H]1C[C@]2(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C[C@H](N[C@@H]3CCOC[C@@H]3OC)C[C@H]2O1	261155805	PWUWHWVTTQBHPZ-GYRCDDOVSA-N	497.558	3.095	0	1	JGAF	
CN(C)C(=O)c1cc(CN(C)c2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1	299865570	NWMAIWLSPZJKEN-UHFFFAOYSA-N	457.477	3.246	0	1	JGAF	
CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(-n5cnnn5)cc4[nH]3)CC2)cc1	586954855	JGVCGOVYBXZQOP-UHFFFAOYSA-N	451.556	3.230	0	1	JGAF	
CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587581549	HXZASFHJJBJNJD-AMGIVPHBSA-N	487.464	3.342	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2[nH]c(C)c(C(=O)OC)c2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587592928	ZKGWQDVQFYHIKX-RXFWQSSRSA-N	493.468	3.113	0	1	JGAF	
O=C(O)C[C@H](C(=O)O)c1cc(O)n(-c2ccc(F)c(C(=O)OCc3ccccc3)c2F)c1O	587943564	IXORDEOKPCTBNV-ZDUSSCGKSA-N	461.373	3.167	0	1	JGAF	
CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)c(OCC(=O)O)c3)CC2)cc1	1772575020	CRHVSILXARGIOW-UHFFFAOYSA-N	468.959	3.102	0	1	JGAF	
Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@]24C[C@@H]2COc2cc(C(F)(F)F)ccc24)C3=O)cn1	1857649605	TZQLYCNVGXOARB-MWTRTKDXSA-N	470.451	3.167	0	1	JGAF	
CC(=O)O[C@]12C[C@H](C)[C@](O)(CCC3=CC(=O)OC3)[C@]3(C)CCC[C@](C)([C@@H]4CCC[C@H]4NN1)[C@@H]23	2356353581	QXSLYFITPGPAHA-IKXKMLDBSA-N	460.615	3.369	0	1	JGAF	
CC[C@H](C)C(=O)OCC1=CCCC(C)=C[C@@H]2OC(=O)[C@H](CN3CCCCC3)[C@@H]2[C@H](O)[C@@H]1OC(C)=O	2356450782	JFBIUVKGFWELMB-NSLZILIISA-N	491.625	3.179	0	1	JGAF	
O=C(O)C[C@@H]1CCN(C(=O)NC2CCCCC2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	2356661632	JVNLCFZTXCDOOR-MLNNCEHLSA-N	484.641	3.113	0	1	JGAF	
COc1ccc2c(c1)[C@H](OCCC1=CCNC(N)=C1)[C@@H]([C@@H]1COc3ccc(OC)cc3[C@@H]1O)CO2	2356862146	UXFQWAOMKGIQDY-ZKBLBJRCSA-N	480.561	3.232	0	1	JGAF	
CN[C@@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(N[C@H]3CCCCNC3=O)c(=O)cc21	2134457	HXHQZOCYHNLIDL-QUCCMNQESA-N	467.566	3.027	0	1	JGAF	biogenic
O=C(CNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1)c1ccccc1	6745848	IJDYQKWQIBEHBO-UHFFFAOYSA-N	497.477	3.071	0	1	JGAF	
CC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1	13488670	LKCMEPVSKAGIMN-FIXSFTCYSA-N	466.569	3.443	0	1	JGAF	
N=C(N)SCCCOc1oc(=O)c2cc(NC(=O)[C@H](N)Cc3ccccc3)ccc2c1Cl	28757779	JGBRGVRKCCBMQM-QGZVFWFLSA-N	474.970	3.350	0	1	JGAF	
CC(=O)N[C@H](CN1CC(N(C)C2CCN(C(=O)c3c(C)cccc3C)CC2)C1)c1ccccc1	40865318	WFUZHQNFLWNSMW-AREMUKBSSA-N	462.638	3.401	0	1	JGAF	
Cc1cc2c(NCCCN3CCN(C(=O)c4ncccn4)CC3)nnc(-c3cccc(F)c3)c2n1C	49072621	KIFXGVGGCLPCLB-UHFFFAOYSA-N	488.571	3.133	0	1	JGAF	
CC(C)Oc1ccc([C@H](CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNCC3)cc1	62224166	GYPHYHPBKDQQMJ-QFIPXVFZSA-N	453.539	3.170	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95687042	WJUYSWWAMIQYKA-KCYKTTMJSA-N	485.556	3.431	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C	95688007	HHBCSEORFJFTKF-IXFSTUDKSA-N	460.619	3.433	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc2c(cccc2N(C)C)C1=O	95833580	KHSSZEOFSRTVDG-FGSXEWAUSA-N	454.571	3.137	0	1	JGAF	
O=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@@H]1CO	95904891	JLBHWNUEZALAQX-KCZVDYSFSA-N	457.481	3.344	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cncc(C(F)(F)F)c2)c2ccccc21	148321350	FJJNDXLNHKICQP-KDOFPFPSSA-N	492.433	3.243	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)[C@@H](O)c1ccc(Cl)cc1	169360822	BSAMHYVTBLABFF-LBVMUVSTSA-N	470.953	3.280	0	1	JGAF	
CN1CCN(c2nccn3c(-c4ccnc(N[C@@H](CCN)c5cccc(Cl)c5)n4)cnc23)CC1	169701246	SOASSXVYYDHJEE-IBGZPJMESA-N	478.004	3.094	0	1	JGAF	
Cc1cccc(C(=O)N[C@H]2C[C@H](c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCOCC3)C2)n1	205252419	PGLFCPNVDCEYOK-ICSRJNTNSA-N	476.499	3.449	0	1	JGAF	
COc1ccccc1N1CCN(C[C@H](O)CCn2cc(-c3ccc4ncccc4c3)nn2)CC1	473101491	JREWRGYSZHHIJM-JOCHJYFZSA-N	458.566	3.075	0	1	JGAF	
COCCOc1cc2nc(N3CCCC3)[nH]c(=NCCCCCN3CCCC3)c2cc1OC	473112795	DJKUXMFCWZPRBP-UHFFFAOYSA-N	457.619	3.364	0	1	JGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c([C@@H](O)c3cccc(O)c3)nc12	586893257	UZRBRJAGKCIONE-FQEVSTJZSA-N	482.479	3.322	0	1	JGAF	
CN(Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1	586928896	LMHLYFDFVRSCSX-UHFFFAOYSA-N	467.878	3.331	0	1	JGAF	
CCOC(=O)[C@@]1(c2csc(NC=O)n2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587376173	PACXGOFJKCVYLJ-AVRDEDQJSA-N	456.451	3.374	0	1	JGAF	
Cc1ncc(COP(=O)(O)O)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1O	587847595	GQOUOFDCNVSNLN-VPTHRUTESA-N	461.224	3.230	0	1	JGAF	
COC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4ccc5c(c4)OCO5)nn3)ccc2O)c1	653726553	SJMKZONPNAFMPF-UHFFFAOYSA-N	458.430	3.408	0	1	JGAF	
Cc1oc2nc(Br)nn2c1[C@@]1(C)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963145089	MWKWWSJNIKIPBY-YPMLDQLKSA-N	498.359	3.360	0	1	JGAF	
COCC[C@]1(c2ccc(F)cc2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963688840	WUXBNGIQDOZZIA-PNIUZAESSA-N	492.547	3.138	0	1	JGAF	
NC(=O)C12CC3C[C@@H](C1)C(NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1F)[C@@H](C3)C2	1772646375	CJSNNTUYEKTCHA-PMGUQGTPSA-N	471.554	3.037	0	1	JGAF	
COc1ccc(S(=O)(=O)NCCNC(=O)CCc2ccc(-c3c[nH]c4nccc-4c3)cc2)cc1	1857548832	HTEQBHKTMPXNFV-UHFFFAOYSA-N	478.574	3.217	0	1	JGAF	
O=C(Nc1ccccc1)N1CCN(c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)CC1	1857562638	NPZANQPKENOMIU-UHFFFAOYSA-N	459.554	3.411	0	1	JGAF	
CCCCOc1ccc(CCC(=O)N[C@@H]2C(=O)N3C(c4nc(C)no4)=C(C)CS[C@H]23)cc1	1857607176	GCYMMYNDBFBLRT-AUSIDOKSSA-N	456.568	3.321	0	1	JGAF	
CCN1Cc2cccc(C(=O)N[C@@H](CCCNC(=N)CF)c3nc4cccc(OC)c4[nH]3)c2C1=O	1857639836	GYCMRJODLJYUGJ-SFHVURJKSA-N	480.544	3.335	0	1	JGAF	
CC[C@@H]1Cc2cc(OCc3ccccc3)c(OC)cc2-c2cc(=O)c(C(=O)NS(C)(=O)=O)cn21	1857652714	GBLRKIJYJPRMPG-GOSISDBHSA-N	482.558	3.300	0	1	JGAF	
CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCOCC2)c(=O)n4C)cn1	1857750059	XHCNMBWTZBEPEW-UHFFFAOYSA-N	462.554	3.027	0	1	JGAF	
Cc1ccc(N2CCCN(Cc3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)C2=O)cc1Cl	1857756489	RGAAYOOQOATZEL-OAQYLSRUSA-N	480.952	3.242	0	1	JGAF	
O[C@@H]1CC[C@@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)O[C@H]1CNC1CCCCC1	2356606375	NFXSXIQRBZVBAT-OIKPOIBNSA-N	468.642	3.370	0	1	JGAF	
CC[C@H](C[C@@H](CC=C[C@@H](O)c1ccc(O)cc1)S(=O)(=O)O)c1ccc(OCNC(=N)N)cc1	2356843436	NLNUWTBGFAYOMJ-NPFVIJTESA-N	477.583	3.032	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O	4154503	HABIBLHSGPJMRG-ZFJSRUIDSA-N	465.550	3.361	0	1	JGAF	
CS[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)O[P@](=O)(O)CCCCc2ccccc2)C1	13600026	CFYJLONIQYEPQR-UFYCRDLUSA-N	486.571	3.126	0	1	JGAF	
O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCN1CC=C(c2c[nH]c3ccccc23)CC1	28529486	MVDIHPTYPOOXGQ-AKFKNWHVSA-N	467.639	3.099	0	1	JGAF	
Cn1nc(C[C@H](CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2	33972247	YTAHOLPCQRGOAW-GOSISDBHSA-N	464.522	3.324	0	1	JGAF	
O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1Cc2ccccc2N1C(=O)OCc1ccccc1	35952446	LIRVIUKLCZFMKI-WMZOPIPTSA-N	458.312	3.368	0	1	JGAF	
CCOc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Oc2ccccc2C)CC1	40943191	MCNJORHFJCOYTK-JOCHJYFZSA-N	490.604	3.494	0	1	JGAF	
CC1=C(C(=O)N2CCC[C@H]2c2n[nH]c(=O)n2C)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1	45390379	TUANSRPAGGBPAR-MAUKXSAKSA-N	474.352	3.264	0	1	JGAF	
Nc1nc(N2CCN(C(=O)COc3ccccc3)CC2)c2nc(-c3ccc(F)cc3)sc2n1	66102690	GGNKZXNKCNEDBD-UHFFFAOYSA-N	464.526	3.202	0	1	JGAF	
CCOCCOCc1ccc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1	73198351	HMLJHBVGLCIEGH-UHFFFAOYSA-N	455.599	3.190	0	1	JGAF	
COc1cc(CC[C@H](O)CC(=O)[C@](CO)(Cc2ccc(O)c(OC)c2)c2cccc(O)c2)ccc1O	85632436	RDDHBOKCIKWZSM-DWACAAAGSA-N	496.556	3.246	0	1	JGAF	biogenic,in-vitro
CN(C)C1CCN(Cc2cc3nc(-n4ncc5ccccc54)nc(N4CCOCC4)c3s2)CC1	95552906	CCOQGCTZTBNVGP-UHFFFAOYSA-N	477.638	3.393	0	1	JGAF	
CN1CCN(c2nc(C3=C(c4c[nH]c5ccc(Cl)cc45)C(=O)NC3=O)c3ccccc3n2)CC1	95573621	ZRYGSUWUNVQPFR-UHFFFAOYSA-N	472.936	3.084	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)c2ccccc2F)C[C@H]1C	95687921	DFCMSWJXCQWVKL-KCYKTTMJSA-N	485.556	3.431	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CC1CC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95688819	VIFILZSBWJHORO-JLHGSKIFSA-N	459.587	3.168	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(Cc2cocn2)C[C@H]1C	95690503	BBWOUVGAXSHUEL-PNCHPQGNSA-N	487.601	3.211	0	1	JGAF	
COc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN[C@H](C)CO2	95690831	DUFFUDYVDPDMOF-YGKZAACZSA-N	470.570	3.433	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)C1CCC1	95701251	OORKZMYQCAZRNE-BSRJHKFKSA-N	476.639	3.281	0	1	JGAF	
COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@H]2CCCN2C(=O)[C@@]1(O)[C@@H]3O	100772966	WEIYXEFMCIRZHC-XLUUBMHYSA-N	479.577	3.192	0	1	JGAF	endogenous,in-man
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](O)(c3ccc(F)cc3)CC2)C1	101441498	XULVMRUMTSIIFH-SAIGFBBZSA-N	493.501	3.205	0	1	JGAF	
C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O)CC[C@@H]12	142596904	JHFAETDERBWUOO-YSZCXEEOSA-N	452.591	3.405	0	1	JGAF	in-vitro
CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCC[C@H](O)C2)cc1	169311412	WZMXCKPOKMINNZ-IBGZPJMESA-N	479.581	3.175	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1cc2ccccc2[nH]1	169361215	ZEEBNGDATDEKFQ-AWRGLXIESA-N	473.529	3.257	0	1	JGAF	
CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CCC[C@@H]5O)c4n3)nn2)CC1	169706853	VEBWDBXHNZZYSO-FPOVZHCZSA-N	473.585	3.129	0	1	JGAF	
NCCCn1c(O)c(CCc2ccccc2)n(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c1=O	169717917	VDQNYPITMMEFBG-UHFFFAOYSA-N	495.587	3.385	0	1	JGAF	
C=[S@@](=O)(NC)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1	169729131	OGDXSGNUCLMRSH-VTGBYBNISA-N	456.538	3.343	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(Br)ncc2[nH]1	586945303	GAWCWZZFDZVTMP-GFCCVEGCSA-N	451.346	3.153	0	1	JGAF	
Cc1nc2nc(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)[nH]c2cc1Br	586946544	LZZXGRNCHKTFBF-ZDUSSCGKSA-N	451.346	3.153	0	1	JGAF	
O=C(O)CCNC(=O)C1=C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2O1	587570121	ICARGBRHZXRKIW-GJZUVCINSA-N	473.437	3.117	0	1	JGAF	
COc1ccc([C@]2(CNC(=O)CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587571864	MUMGEZFHEBCBEC-BVAGGSTKSA-N	477.469	3.239	0	1	JGAF	
CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587584406	XQADMNFSJDLXQY-RGNVDHMSSA-N	455.463	3.434	0	1	JGAF	
COc1cc(OC)c2c(c1)C(=O)N(C1CC1)C(=O)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587584446	YDPMNCLTVOQTMH-WXVAWEFUSA-N	487.464	3.411	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCCO3)N[C@@H](C)Cc2ccc(F)c(Br)c21	587836459	VKPOKXLEQRZZRT-AMXDTQDGSA-N	478.314	3.269	0	1	JGAF	
CCN1CCC[C@@H]1CNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1cccs1	618005484	UNMWYILJYRYZNK-YDFBLROQSA-N	457.596	3.276	0	1	JGAF	
COc1ccc(S(=O)(=O)NCCc2ccc(OC)c3ccccc23)cc1N1CCN(C)CC1	653726370	FIOCMWWBXGQEOI-UHFFFAOYSA-N	469.607	3.130	0	1	JGAF	
O=C(NN1[C@H]2CC[C@@H]1C[C@H](C(=O)OCc1ccccc1)C2)NS(=O)(=O)c1ccc(Cl)cc1	653878807	SXIDUBYBXBAEPA-GGPHIMKMSA-N	477.970	3.229	0	1	JGAF	
COc1cccc2c1c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br	1772598939	RWAXGHIAJHVOGY-UHFFFAOYSA-N	478.412	3.397	0	1	JGAF	
CCc1nc(C(N)=O)c(Nc2ccc3c(c2)CCN(C2CC2)CC3)nc1NC1CCOCC1	1857608406	MPWQARZLUHZHMX-UHFFFAOYSA-N	450.587	3.035	0	1	JGAF	
CN1CCN(c2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(-c4ccccc4)c3n2)CC1	4239137	UFXBTURYCUXFOR-UHFFFAOYSA-N	451.534	3.086	0	1	JGAF	
CNC(=O)NCCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1	26574961	FHKLITYVCGFQKI-QUCCMNQESA-N	476.618	3.308	0	1	JGAF	
COc1nc(C)cnc1NS(=O)(=O)c1cccc(C(=O)NCCO)c1-c1ccc(CC(C)C)cc1	29206791	MYCATVPVFLBZTM-UHFFFAOYSA-N	498.605	3.182	0	1	JGAF	
CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(CC(=O)N2CCS(=O)(=O)CC2)n1	35880677	WTKPMQWTOCYPSG-UHFFFAOYSA-N	483.594	3.235	0	1	JGAF	
O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2cn1	40955204	IZOHFCRCMJBTBF-XAWVUDGWSA-N	497.595	3.303	0	1	JGAF	
CC(C)=CCc1cc(C(=O)Nc2cc3ccc(O[C@@H]4OCC[C@@H](O)[C@H]4O)c(C)c3oc2=O)ccc1O	71316775	DKZIENZAVNTLPH-CIXCFARBSA-N	495.528	3.415	0	1	JGAF	
CC(=O)Oc1ccc(Br)cc1[C@@H]1OC(c2ccc3c(c2)OCCO3)=NN1C(C)=O	73198872	XPIKDZZGTUOARA-FQEVSTJZSA-N	461.268	3.385	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCCSC	82218595	BJXGRVIMLSCIAA-VXKWHMMOSA-N	456.608	3.293	0	1	JGAF	
CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95891775	IWVJBRANISMXQG-QFIXIFRTSA-N	488.491	3.126	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2)C1CCC1	95899585	LZDDXNBPWKIZEF-JZEPBHRJSA-N	476.573	3.395	0	1	JGAF	
COCCNC(=O)c1cc([C@H](C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1	116736321	OVRXDSQQCRJQMD-HNNXBMFYSA-N	487.503	3.457	0	1	JGAF	
CC(C)(c1ccccc1)S(=O)(=O)c1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1	137020133	QXBWZICACGJAHJ-UHFFFAOYSA-N	488.518	3.287	0	1	JGAF	
NC(=O)[C@@H]1CCN(CCOCC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1	146399032	CLYSPMDLMVJXHL-HXUWFJFHSA-N	465.623	3.399	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)c1	199680869	BIPXSEJLJGIGOE-RPBOFIJWSA-N	480.634	3.124	0	1	JGAF	
COC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@@]12CC(=O)c1cc(C)cc(N)c1O2	587382038	MUKWWYJLDMUSQF-NRFANRHFSA-N	461.396	3.266	0	1	JGAF	
COC(=O)c1c(CC(=O)O)[nH]c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C	587586770	DIYSSKVKEWCENL-DVECYGJZSA-N	451.431	3.319	0	1	JGAF	
Cc1ccc(-c2cn(Cc3ccc(C(F)(F)F)cc3)nn2)cc1C(=O)NCCN1CCOCC1	1857575964	KVAZQWCHSBEFOR-UHFFFAOYSA-N	473.499	3.383	0	1	JGAF	
COc1ccc(C(=O)NCCc2ccc(CNc3ccc4[nH]c(=N)[nH]c(=N)c4c3)cc2)cc1OC	1857753662	OQWXYIJGZBJBGH-UHFFFAOYSA-N	472.549	3.057	0	1	JGAF	
OCCCCN=c1nc2c(ncn2C2CCCC2)c(Nc2ccc(CN3CCOCC3)cc2)[nH]1	1857759716	CHJNEMUDJJDONV-UHFFFAOYSA-N	465.602	3.124	0	1	JGAF	
O=C(N1CCN(c2ncnc3[nH]cc(Cl)c23)CC1)C1(c2ccc(Cl)cc2)CCNCC1	1857762479	MYEGWIZMGVCWPY-UHFFFAOYSA-N	459.381	3.235	0	1	JGAF	
Cc1nc(Nc2ncc(N3CCN(C)[C@H](C)C3)c(N=c3cc(C)n(C)[nH]3)n2)cc(C2CC2)c1F	1857773381	HKPQFVAUXAZCDY-OAHLLOKOSA-N	465.581	3.288	0	1	JGAF	
O=S(=O)(c1cc2c(=Nc3ccc(F)c(C(F)(F)F)c3)[nH]n(C3CC3)c2cn1)N1CCOCC1	1911575972	WQFJGQOMFFBTFB-UHFFFAOYSA-N	485.463	3.111	0	1	JGAF	
COC1=C(C(C)C)[C@@H]2CC=C(C)[C@H](OC(C)=O)[C@@]3(O)CC(=O)OC3=C(C)CC[C@@]2(C)OC1=O	2356495579	WSJAHUXFDVXVRY-QAKHVSMSSA-N	462.539	3.489	0	1	JGAF	
COC(=O)O[C@@H]1C=C2C(=CC(=O)OC2(C)C)[C@H](C)[C@@H]2C[C@]3(C)C(=O)O[C@@H]4O[C@H](C)C(=O)[C@H]([C@@H]43)[C@@]21C	2356810492	AYGQFMUVXRQYLS-ORWMQPBXSA-N	488.533	3.112	0	1	JGAF	
CC[C@H](O)CC[C@H](C[C@H](CCc1cc(OC)c(O)cc1C1=C[C](N)NC=C1)OC(C)=O)OC(C)=O	2356831744	GJWPONNASVFVDQ-FDFHNCONSA-N	489.589	3.086	0	1	JGAF	
CSCC[C@@H](c1nnnn1C1CCCC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1	95570162	RZQFJAJJPRIAJW-FQEVSTJZSA-N	455.632	3.011	0	3	JGAF	
Cc1cccc2c1NC(=O)[C@@H](CC(C)C)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O	786589	CGODJQINAUQVIZ-ILBGXUMGSA-N	498.668	3.201	0	1	JGAF	
CCCCNCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	1609317	FWVZSGURLZHYFS-SANMLTNESA-N	461.518	3.020	0	1	JGAF	
COC(=O)c1cn([C@@H]2C[C@@H](C(=O)N3CCCCCC3)N(Cc3cc4ccccc4s3)C2)nn1	12126992	VBNBQLRSPXSHNQ-NQIIRXRSSA-N	467.595	3.498	0	1	JGAF	
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-c1c[nH]cn1	13579380	SSBAZMONKGIDAM-UHFFFAOYSA-N	499.909	3.202	0	1	JGAF	
O=C(O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1	13738127	YUDGHBDJGIBNNN-QHCPKHFHSA-N	460.596	3.210	0	1	JGAF	
COc1cc(C(=O)O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)cc(O)c1OC	24215390	JWIQGEHENPTWPA-FCHUYYIVSA-N	470.430	3.134	0	1	JGAF	biogenic
CN1CCN(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1	43052963	HEAGZUXBQNWWRN-UHFFFAOYSA-N	477.345	3.418	0	1	JGAF	
CC(C)=CC[C@]12Oc3cc4c(c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12)C[C@@H](C(C)(C)O)O4	71330176	TXDONVUXISPTKQ-QTLGCAHFSA-N	454.475	3.080	0	1	JGAF	in-vitro
COc1ccc(CCNc2nc(NCCCN3CCN(C)CC3)nc3cc(OC)c(OC)cc23)cc1	82131768	PNNLILJQPSIHEW-UHFFFAOYSA-N	494.640	3.360	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2OC[C@H](C)NC[C@H]1C	95569299	SLXXNDOTBOUXJA-VBURHUQHSA-N	484.553	3.153	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O	95703062	CSSNCBUDKFUBFT-RNHFSVANSA-N	496.633	3.044	0	1	JGAF	
Cc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)C1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95729984	AEBIAWZHDKLWPF-KHCICDEESA-N	486.634	3.299	0	1	JGAF	
CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H]1C	95796248	YETRFLOTOCCFGD-JXQFQVJHSA-N	475.630	3.268	0	1	JGAF	
O=C(NC1CCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]2N1Cc1ccncc1	95879917	LYDHUFLUDWEMTE-PWSQGHCMSA-N	496.611	3.246	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cscn3)ccc2OC[C@H]2O[C@H](CC(=O)N3CCCCC3)CC[C@@H]21	95888175	XTBTWIBDCYHIOH-RBDMOPTHSA-N	498.605	3.179	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)NCCCN1CCN(C)CC1	104231629	SFOPYEJHJVXQTQ-XNMGPUDCSA-N	494.636	3.330	0	1	JGAF	
COc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@@H](OC)CO3)cs2)c(F)c1	216888050	YEFRWBWOKSAGPU-JLSDUUJJSA-N	493.536	3.277	0	1	JGAF	
CC1(C)C(=O)[C@H]2C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@](C)(C2=O)[C@@H]1CC(=O)O	253978869	UKTUQKGXNWDYAI-LGEVHNQFSA-N	470.518	3.246	0	1	JGAF	
NS(=O)(=O)c1cccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c12	587007128	DZCBIZUJXADJEV-UHFFFAOYSA-N	475.324	3.409	0	1	JGAF	
O=S(=O)(c1cc(Br)cc(-c2nc3cc(F)cc(F)c3[nH]2)c1F)N1CCOCC1	587140275	WQDCGGAXLDZYCT-UHFFFAOYSA-N	476.274	3.431	0	1	JGAF	
COc1cc2c3c(c1)O[C@]1(C(=O)N(CCN(C)C)c4ccc(Br)cc41)[C@@H](C2)C3=O	587417120	IWBJEYQXNNXJGU-AOMKIAJQSA-N	457.324	3.009	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2[nH]c(C)c(C(=O)OC)c2C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587790631	IWXGLSPPICAAJW-MGUXCZDKSA-N	495.345	3.230	0	1	JGAF	
Cc1ncc(COP(=O)(O)O)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1O	587847576	GQOUOFDCNVSNLN-BCTVWOGZSA-N	461.224	3.230	0	1	JGAF	
CCOc1cc([C@@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)ccc1OCC(=O)N(CC)CC	963035208	WPXOOAIZUCAZCX-DWXRJYCRSA-N	451.567	3.475	0	1	JGAF	
C[C@H](C(=O)NC[C@@H](C)O)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1	1772621413	QFLBKOYCTHTQES-NIRMNWTQSA-N	475.536	3.374	0	1	JGAF	
O=C(Nc1ccc(OCc2nnc(O)o2)cc1)c1cc(Br)c(Br)[nH]1	1857598800	MDBVRJPHZAXLBU-UHFFFAOYSA-N	458.066	3.460	0	1	JGAF	
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)cc1)N[C@]21CCCN(Cc2ccc(Cl)cc2)C1=O	61921232	KGCIHBSELSZZHX-PIXQIBFHSA-N	465.981	3.475	0	3	JGAF	
CC(=N)N1CCC(Oc2ccc3c(c2)OCC(=O)N3Cc2cc3ccc(C(=N)N)cc3n2C)CC1	3954909	DDWMFVRLSGMQCQ-UHFFFAOYSA-N	474.565	3.228	0	1	JGAF	
COc1cnn(C)c(=O)c1-c1ccc(C[C@@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1	13704666	WYHTUAPAMDIATI-MRXNPFEDSA-N	476.316	3.188	0	1	JGAF	
CNCC(=O)NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl	14961564	IWYYBVHHQRNVMT-UHFFFAOYSA-N	460.365	3.403	0	1	JGAF	
CN1CCC(N2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCc4ccc(F)cc4)cc3)C2)CC1	15672024	BQTMFFLLTOMSBV-JWQCQUIFSA-N	455.574	3.054	0	1	JGAF	biogenic
Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@@H](C(=O)O)[C@@H](C)O)CCCC3)cc2)c1	28219778	GVNDRWHOBYTCFW-WZONZLPQSA-N	468.550	3.126	0	1	JGAF	
CN(C[C@H](O)CNCc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc2cnccc12	29129720	BJERMFUJFIBDTD-MRXNPFEDSA-N	454.379	3.313	0	1	JGAF	
N=C(N)NCCC[C@@H](C(N)=O)N(Cc1ccc(Br)cc1)Cc1cc(-c2ccccc2)on1	29551378	WWKJMXQSFIECMK-FQEVSTJZSA-N	499.413	3.223	0	1	JGAF	
COC(=O)C[C@H]1Oc2ccc(NC(=O)C3CCN(c4cc(F)cc(F)c4)CC3)cc2NC1=O	40848932	DTCFTICOGRXUIT-HXUWFJFHSA-N	459.449	3.083	0	1	JGAF	
Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NC[C@H](O)c3ccc(F)cc3)nn2)CC1	45337737	XRTAVSIPSGJVGV-QHCPKHFHSA-N	462.525	3.487	0	1	JGAF	
COc1ccc2c(=O)c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)C(=O)NCc3ccccc3)oc2c1	71341626	UHBVIMCHYWJQPR-QHCPKHFHSA-N	498.535	3.337	0	1	JGAF	
COc1cc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2CCNC(C)=O)ccc1O	82187052	AHJBZHSVERJJJT-UHFFFAOYSA-N	464.501	3.137	0	1	JGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCCSC)OCC	82218659	PTKNMFBICWAANP-UXHICEINSA-N	486.571	3.308	0	1	JGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C(C)C	82237105	JGPKABSZDIJGSQ-FGZHOGPDSA-N	493.048	3.012	0	1	JGAF	
O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2ncccc12	84687198	LNTZSNVCYAMCMM-ZHRQHTTBSA-N	497.595	3.303	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@H](C)N(C)C[C@@H]1C	95688393	GCVUEFRAKHDCHL-AXHZCLLHSA-N	489.638	3.232	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1	95699751	ZGQISZBVCMDRCA-AXHZCLLHSA-N	485.625	3.144	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95717020	NKLSEYRUEMFGSG-SFYKDHMMSA-N	474.623	3.299	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CC1)CC31CN(C(=O)c2ccc(F)cc2)C1	95793648	FWHMCNQRRDDQAA-HSZRJFAPSA-N	463.553	3.479	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3nc4ccccc4s3)c2O[C@H]1CN(C)C	95846779	WCYVFGMRYHGYON-QINHECLXSA-N	482.606	3.330	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@H]21	95888842	PDWGCIAAABWUDQ-BKULYWANSA-N	477.561	3.236	0	1	JGAF	
Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](CNC(=S)Nc5ccc(Cl)cc5)(O4)[C@@H]3C2=O)cc1	95926493	WZOZJSHHCQGURG-YWNPBTLJSA-N	453.951	3.448	0	1	JGAF	
CN1CCN(c2ccc(Cc3nc4c(-c5ccc(N(C)S(C)(=O)=O)cc5)cccn4n3)cc2)CC1	96169588	QOCQMZHGNOHLHL-UHFFFAOYSA-N	490.633	3.135	0	1	JGAF	
COc1cc([C@@H]2Oc3c(O)cc([C@H]4CC(=O)c5c(O)cc(O)cc5O4)cc3[C@H]2CO)ccc1O	136978993	AQRHXQBZDLTXPO-VEQVNTQVSA-N	466.442	3.434	0	1	JGAF	endogenous,in-man
Cc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)ccc2N2C[C@H](O)[C@@H](O)C2)cn1	224435173	HVOQNKVKQGZUHU-SFTDATJTSA-N	490.894	3.414	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@@H](C)CO)c1	299873624	ACBYFKVUYUYIPW-KUWBRRTOSA-N	498.620	3.298	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1	299875200	CQHIGSAWDCPENX-HBQTZWFPSA-N	469.626	3.346	0	1	JGAF	
O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC(CO)(CO)[C@@H]1COc1c(F)ccc(F)c12	473146756	DCLAUMXJFMZEKA-UWJYYQICSA-N	458.910	3.451	0	1	JGAF	
CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3ncc(I)cc3[nH]2)cc1	586939880	SUVIFWIJASHMLO-JTQLQIEISA-N	456.309	3.306	0	1	JGAF	
CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	587140417	GNZFVNKXWUSWOJ-KRWDZBQOSA-N	474.967	3.069	0	1	JGAF	
N[C@@H](Cc1ccc(I)cc1)c1nc2cc(I)cnc2[nH]1	587183658	GBNGQBWYHLQFLQ-NSHDSACASA-N	490.086	3.410	0	1	JGAF	
O=C(N[C@@H]1CC(F)(F)C[C@H]1Nc1cnc(C(F)(F)F)cn1)c1ccccc1-n1nccn1	1772615400	YPQRRFHXHDMNBY-CHWSQXEVSA-N	453.375	3.084	0	1	JGAF	
Cn1cc(CN2C(=S)N(c3ccc(Cl)cc3)[C@@H]3[C@H]4C[C@@H](O)[C@@H](OC4=O)[C@@H]32)c2ccccc21	2356308076	OWHUFXWVLYAXMM-MSEOUXRUSA-N	467.978	3.482	0	1	JGAF	
C[C@@H](CC[C@H](O)CCO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1(C)C[C@H]3O	2356401104	STJSGKOODFMUKM-YZRRVCQHSA-N	452.676	3.498	0	1	JGAF	
CC(=O)[C@@H]1C[C@]2(C)[C@H](C[C@H](O)[C@]3(C)Oc4cc(O)c5c(c4C[C@@H]23)C[C@H](C)OC5=O)C(C)(C)C1=O	2356719429	YAXVTWLLZWZEHX-UCLGHZSYSA-N	470.562	3.395	0	1	JGAF	
O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(Br)s1)N1CCN(c2ccccc2)CC1	25524615	CPKCKEAVENFDJZ-INIZCTEOSA-N	484.441	3.013	0	3	JGAF	
CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1	4381857	DFMQXZJLEHLUOV-XWGVYQGASA-N	491.613	3.453	0	1	JGAF	
COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)[C@]1(OC(C)=O)C(=O)C(C)(C)O[C@H]1CO2	14721490	WIYBTPVLDULURO-DFBJGRDBSA-N	450.443	3.366	0	1	JGAF	biogenic
CSc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)c1	20106733	WDNZMSUKQNKIIT-XGVVWFOMSA-N	481.618	3.109	0	1	JGAF	
C[C@H](CC(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1	29130081	UQBFRDAXMOLPES-MJGOQNOKSA-N	479.560	3.398	0	1	JGAF	
Cc1sc2nc(SCCCN3CCN(c4ccc5c(n4)CCCC5)CC3)n(N)c(=O)c2c1C	59855788	YURHTDCTHANLFV-UHFFFAOYSA-N	484.695	3.367	0	1	JGAF	
COc1ccc([C@H]2Oc3c(OC)c(Br)c4ccc(=O)oc4c3O[C@@H]2CO)cc1OC	64453439	NBEQGBFUKIARAY-RHSMWYFYSA-N	479.279	3.455	0	1	JGAF	
Cc1ccc(OCC(F)(F)F)c(CNC(=O)Cn2c(C)cnc(NCCc3ccccn3)c2=O)c1	66078236	BFPAQBUQTXJEIL-UHFFFAOYSA-N	489.498	3.167	0	1	JGAF	
COc1nc2c(cc1NCc1c(F)cc(F)cc1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C	66112751	IXHOJLNYTYNQQG-GOSISDBHSA-N	465.428	3.322	0	1	JGAF	
O=C(NCc1ccc(-c2ccccc2)cn1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@H]1c1cccc(Cl)c1	71341100	VHLJYOGZTWEPBQ-RBZQAINGSA-N	479.964	3.104	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(C(=O)C2CCC2)C[C@H]1C	95693099	FNBLPFIHIJQMKK-IEGUWTFLSA-N	488.629	3.349	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccncc1	95716568	AFRNSCQDZLFFKD-YZZKKUAISA-N	464.566	3.036	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccccn1	95731713	HJKYHUWIGCJTPR-YZZKKUAISA-N	464.566	3.036	0	1	JGAF	
Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1cncnc1)O2	95731965	XPLVEXAVWRQRFN-OHUGHZGNSA-N	475.593	3.199	0	1	JGAF	
O=C(NC1CCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2C(=O)CC1CC1	95881667	ISISPWKPTDWXNP-HDDJIDQQSA-N	493.579	3.004	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCCC1	95902009	CCIDSNZUNACLPU-YALMDMJRSA-N	465.550	3.167	0	1	JGAF	
CN1CCN(c2ccc(Cc3nc4c(NCc5ccccc5S(C)(=O)=O)cccn4n3)cc2)CC1	96169661	IBCPUWLWVONOIY-UHFFFAOYSA-N	490.633	3.088	0	1	JGAF	
CC[C@@H](C(=O)NC1[C@H]2CC3C[C@H]1CC(C(=O)O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	100066672	VUJKPYBHOITRIE-AXGHUZOPSA-N	494.558	3.397	0	1	JGAF	
COc1ccc2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	149233271	VGLLCLTVTFPDBG-UHFFFAOYSA-N	475.549	3.169	0	1	JGAF	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCN1CC=C(c2c[nH]c3ccccc23)CC1	169352865	MVDIHPTYPOOXGQ-WPFOTENUSA-N	467.639	3.099	0	1	JGAF	
CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1	587049146	PBGQFJKEAVFRJH-UHFFFAOYSA-N	462.959	3.499	0	1	JGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)nn([C@@H]3CCS(=O)(=O)C3)c1N1CCCCC1)O2	587410244	MBWVEQHJHYBFIE-OXQOHEQNSA-N	458.584	3.139	0	1	JGAF	
CS(=O)(=O)c1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1N1CCOCC1	587605701	DXIDHUAEPAMMRF-DHLKQENFSA-N	481.526	3.335	0	1	JGAF	
CCn1nc(C)c([C@]2(CC(=O)C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587755271	HJHVIYLFIFTHHB-WIUDPPPLSA-N	466.351	3.331	0	1	JGAF	
CCn1nc(C)c([C@]2(CC(=O)C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587758083	PICPRRUSJVKPQM-FIKIJFGZSA-N	466.351	3.331	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C3CC3)nc2)C[C@H]1c1ccc(F)cc1	1772574562	XQYVKRFZBMTMEJ-QHCPKHFHSA-N	457.571	3.313	0	1	JGAF	
C=CC(=O)N[C@H](Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)[C@@H](O)[C@H](O)C(=O)OCC	1857547106	RPLDTTDYKQYGCU-NRSPTQNISA-N	452.334	3.159	0	1	JGAF	
CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C(C)C	1857645890	UMRCTLFOWLGNGP-HXUWFJFHSA-N	495.628	3.023	0	1	JGAF	
COc1cc2c(cc1NS(=O)(=O)c1cc(Br)ccc1OC)OC(C)(C)C(=O)N2	1857765290	BVPMJOFBUGYDAV-UHFFFAOYSA-N	471.329	3.377	0	1	JGAF	
CO[C@H]1CNC[C@@H](OCC2CCOCC2)[C@@H]1Nc1ncc(-c2cncc(C)c2)c2cc(C)c(O)nc12	1857767816	ABJQAENUBLTFQM-JBRSBNLGSA-N	493.608	3.225	0	1	JGAF	
CN1C[C@@H](NC(=O)Nc2ccccc2)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O	2356299048	SZACCCVOPFRNBN-UTKZUKDTSA-N	458.509	3.420	0	1	JGAF	
C[C@@H]1C[C@@]23C[C@@H]4C(C)(C)[C@]5(C[C@@]4(CN2C1=O)N(C)C3=O)C(=O)Nc1c5ccc2c1C=CC(C)(C)O2	2356716941	CCCBJAASKLBNPN-BIDRHSDFSA-N	475.589	3.329	0	1	JGAF	
CC1(C)C=Cc2c(ccc3c4c([nH]c23)C(C)(C)[C@H]2CC[C@@]35CCCN3C(=O)[C@@]2(NC5=O)[C@@H]4O)O1	2356717773	XCPQIMUREABTHB-GUXWDLTFSA-N	461.562	3.317	0	1	JGAF	
Cc1ccc(N2CCN(C(=O)c3nn(C)c4c3CS(=O)(=O)c3ccccc3-4)C[C@H]2C)cc1	8588285	KQTOGDIUVRAJON-QGZVFWFLSA-N	450.564	3.034	0	3	JGAF	
Cc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1C	8671718	IVRQNFFWKFRUPF-UHFFFAOYSA-N	457.552	3.271	0	3	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCc2cnnn2CCCC1=O	61946219	FSJQCDSATLDVBC-JLHGSKIFSA-N	498.455	3.241	0	3	JGAF	
Cc1nn(C)c(C)c1CNC(=O)C1=C(Cl)C2=N[C@@H](c3cccs3)C[C@@H](C(F)(F)F)N2N1	104009912	AUYYUNLMFGUTAN-OCCSQVGLSA-N	472.924	3.460	0	3	JGAF	
CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCN2CCOCC2)cc1	4039229	RVPORSLWRCIOEI-RSXGOPAZSA-N	464.610	3.416	0	1	JGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(F)cc2Cl)C1	4045449	GUTKCQXXGXTNKF-FHZYATBESA-N	472.948	3.374	0	1	JGAF	
CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(F)cc2Cl)C1	4045453	GUTKCQXXGXTNKF-LXBDKUERSA-N	472.948	3.374	0	1	JGAF	
NCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(C=Cc3ccccc32)CC1	26281206	QOFVXCHWHWXKBR-VWLOTQADSA-N	471.605	3.314	0	1	JGAF	
COc1ccc(Cl)cc1N1CCN(CCN2C(=O)[C@@H]3Nc4ccccc4[C@H]3N=C2C)CC1	40413571	XBSVKIOQYVXNIB-DHIUTWEWSA-N	453.974	3.267	0	1	JGAF	
C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43553337	VSMZDNWLURNJTM-QPKAUWPPSA-N	489.682	3.415	0	1	JGAF	biogenic
CCN1C(NCc2cc(OC)c(OC)c(OC)c2)=N[C@@H](c2ccccc2)[C@@H](C(=O)OC)[C@@H]1C	66136300	WNAPNRQBXVBFRO-SSKFGXFMSA-N	455.555	3.413	0	1	JGAF	
CCOCCC(=O)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)C[C@@H](C(C)C)N2	82206659	OORUNVOTKVMOLR-FQEVSTJZSA-N	450.539	3.027	0	1	JGAF	
CC(C)N(c1ccc([C@@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1S(C)(=O)=O	84706561	UJYRFOYKBGFQSN-GOSISDBHSA-N	465.515	3.464	0	1	JGAF	
C/C=C(/C)C(=O)O[C@@H]1Cc2c(c(Cc3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C	85595302	MYOGVGNEJLPKIM-QGMYECFESA-N	480.517	3.150	0	1	JGAF	biogenic,in-vitro
COC(=O)c1ccc(CN2CC(=O)N3[C@H](CO)[C@H](c4ccc(-c5ccccc5)cc4)[C@@H]3C2)cc1	95664468	XPHHFVOQQNOKTM-ZWEKWIFMSA-N	456.542	3.311	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccn1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95680794	CTWNRTLHJUTSKJ-JXQFQVJHSA-N	496.608	3.467	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccncc2)C[C@H]1C	95687794	XGJDEMLFYZDHTE-GGUMNFRJSA-N	454.571	3.046	0	1	JGAF	
CN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1	95888054	ZEKNTQVZKVDERX-RCZSKKKRSA-N	457.571	3.064	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21	95889293	WOGVLEJWNOONIW-BOUXLOLZSA-N	460.433	3.072	0	1	JGAF	
COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1	95892095	RMESZKBIPOITKH-CUWPLCDZSA-N	471.485	3.413	0	1	JGAF	
CN(C)C[C@@H](OC(=O)N1CC2=C(CN=C2Nc2ncnc3c2ncn3C)C1(C)C)c1ccccc1	96172506	AEGLFGRSIQEZMH-LJQANCHMSA-N	474.569	3.018	0	1	JGAF	
COc1ccc2c(c1)Oc1ncn(CCN3CCOCC3)c(=N)c1[C@H]2c1ccc(OC)c(OC)c1	102556639	VTYJPEJVKQZVIL-QHCPKHFHSA-N	478.549	3.006	0	1	JGAF	
CC(C)NC(=O)c1cc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2cc1O	103250000	HEGWGYMPEWQJKH-UHFFFAOYSA-N	461.526	3.104	0	1	JGAF	
O=C(c1nn(-c2cccc(Br)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1	112930350	SWVKCQPGFPNXKD-UHFFFAOYSA-N	488.363	3.062	0	1	JGAF	
CN1CCN(C(=O)c2cccc(-c3cccc4cc(C(=O)N[C@H]5CN6CCC5CC6)oc34)c2)CC1	118272558	KAVVYWYZUVRYAA-DEOSSOPVSA-N	472.589	3.311	0	1	JGAF	
CCNc1nc(Nc2ccc(C(=O)N3C[C@@H]4C[C@H]3CO4)c(F)c2OC)ncc1C(F)(F)F	147719799	XSLRQDSLQLWJMJ-QWRGUYRKSA-N	455.412	3.432	0	1	JGAF	
CN(C)[C@@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC[C@H]1O	169706931	XNFJUHZLDMOZHP-NHCUHLMSSA-N	473.585	3.129	0	1	JGAF	
CC(C)CO[C@@H]1CCCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)C1	261153741	PLALKTRHBMUZHB-VAMGGRTRSA-N	463.648	3.420	0	1	JGAF	
C[C@H](NC(=O)N1CCOCC1)c1ccc(O[C@@H]2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1	261192955	ZUWSGOHDICZUSS-LAUBAEHRSA-N	485.560	3.165	0	1	JGAF	
O=c1ccc2ncc(F)cc2n1CCN1CCN(c2nc3cc(C(F)(F)F)ccc3[nH]2)CC1	299826463	HKZHDSLUFGVTQW-UHFFFAOYSA-N	460.435	3.253	0	1	JGAF	
CCN(CC)C(=O)[C@H]1CCCN(c2nc(NC[C@H]3CCCO3)c3cc(OC)c(OC)cc3n2)C1	299883596	RPGKEFGCAUCYJH-ZWKOTPCHSA-N	471.602	3.323	0	1	JGAF	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1	587231594	YTBUVLBKBZVNFK-ZWKOTPCHSA-N	486.594	3.409	0	1	JGAF	
C/C(=C/[C@]1(C(F)(F)F)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21)NNC(N)=S	962639370	QIQRCPYZFSDNGM-KGMNJTBHSA-N	461.557	3.433	0	1	JGAF	
C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2cccc(OC(F)F)c2)no1	1772581313	ZTGPIJZQTRQNGI-WDMOLILDSA-N	462.413	3.007	0	1	JGAF	
O=C(O)CNC(=O)c1c(O)c2cccc3c2n(c1=O)C[C@@H](c1ccc(C(F)(F)F)cc1)S3	1857554993	GOQNIKUGFBMLNU-AWEZNQCLSA-N	464.421	3.387	0	1	JGAF	
O=C(N[C@@H]1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)C1)c1nc(CP(=O)(O)O)cs1	1857645300	CGULBITYYWFJIG-CYBMUJFWSA-N	494.293	3.269	0	1	JGAF	
CN(C)CCOc1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cn1	1857764581	NEWWJMLDJTYMCU-UHFFFAOYSA-N	488.573	3.199	0	1	JGAF	
O=C(NC1CCCCC1)N[C@H]1C[C@H]2C(=O)Nc3ccc(C=Cc4ccccn4)cc3C(=O)N2C1	2356586828	PDBANMLIXJIPJK-REWPJTCUSA-N	459.550	3.419	0	1	JGAF	
CO[C@@H]1C=CCCC=CC(=O)O[C@H](C(C)=C[C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)[C@H](C)[C@@H]1O	2356603005	TYTDEHCAAKKYOG-RTPIJMMZSA-N	489.609	3.191	0	1	JGAF	
COc1cccc(C=CC=CC=CC=CC=C[C@@H](O)CC(=O)NCCC(=O)O)c1NC(C)=O	2356681462	VRFSFPAMHJPKSX-OAQYLSRUSA-N	454.523	3.234	0	1	JGAF	
COc1cc2c(cc1OC)[C@H](C(=O)N1CCN(c3ccccn3)CC1)[C@H](c1cccs1)N(C)C2=O	4034577	BOQOLSYFGOITFG-ZEQRLZLVSA-N	492.601	3.420	0	3	JGAF	
O=c1[nH]c2ccccc2n1C1CCN(CCNS(=O)(=O)c2cc(Cl)ccc2Cl)CC1	199475513	BBRVXAODZTUFSX-UHFFFAOYSA-N	469.394	3.252	0	3	JGAF	
C[C@H](NC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1)c1ccccc1	9610582	IMDITQKAZYRMSG-BXKMTCNYSA-N	463.559	3.468	0	1	JGAF	
CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccc1	27099778	QFMKANIDVYDNPI-FCHUYYIVSA-N	467.566	3.108	0	1	JGAF	
COC(=O)[C@@H]1C[C@H](OC(=O)C2CC2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C	28122800	NETYYQKJCQUMEJ-AZKXBNKQSA-N	458.507	3.390	0	1	JGAF	
COc1ccc(CCN(CC(N)=O)C(=O)CNCCC(c2ccccc2)c2ccccc2)cc1	28640233	BOFMTZISBMPCJE-UHFFFAOYSA-N	459.590	3.363	0	1	JGAF	
CN(C)C(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCc4c(cnn4-c4ccccc4Cl)C3)cc12	28708671	CTTUJGJIKMIXEI-UHFFFAOYSA-N	475.936	3.476	0	1	JGAF	
CN([C@@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)cn2)C1)S(=O)(=O)c1cn(C)cn1	28815998	WSCFAGXSIPLBBY-HSZRJFAPSA-N	476.606	3.073	0	1	JGAF	
Cc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@@H](C)CO)c2)cn1	34631438	ZJWOGKQAEOAHBB-KRWDZBQOSA-N	462.506	3.435	0	1	JGAF	
CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCOCC3)cc2c1=O	66097919	MNGVSJCVDCESBM-UHFFFAOYSA-N	499.011	3.343	0	1	JGAF	
O=C(NCCO)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OCc1ccccc1	82210504	JBLURYONXKNMJQ-UIOOFZCWSA-N	494.632	3.483	0	1	JGAF	
COc1ccc(-c2ccc3c(N4CCSCC4)nc(N4C[C@H](C)O[C@H](C)C4)nc3n2)cc1CO	95588882	XCYSLHIKSGGUIV-CALCHBBNSA-N	481.622	3.360	0	1	JGAF	
COc1ccc(NC(C)=O)c(OC[C@@H](N)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1	95592230	QGFUMASBDBAAFV-IBGZPJMESA-N	459.974	3.483	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CC1CC1)CC31CCN(C(=O)C2CC2)CC1	95666388	MVCAFGMXKPBCIO-JOCHJYFZSA-N	465.594	3.133	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C)C[C@H](C)[C@@H](OC)CN(C)C2=O	95688263	IWIMNOPCXNXEKC-RHGYRFJNSA-N	469.582	3.383	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccncc1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95688563	MWXNSOOKWBVWAA-IEGUWTFLSA-N	482.581	3.077	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccc(F)c1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95711716	HLWQBWVHAFMNAR-IYHQUHIRSA-N	490.597	3.400	0	1	JGAF	
CCN1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N[C@@H](C)c1ccccc1	95881383	ZKAOCLWSKLLNSY-YHUGRZRASA-N	487.600	3.385	0	1	JGAF	
CO[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO	95899023	PETXHQBGDUFNPW-NJNPRVFISA-N	481.590	3.012	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95907333	ODZIZKRXUNFMGF-RBZQAINGSA-N	452.551	3.134	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5ccccc5)C[C@@H]3N4)cc2)c1	100101782	RPXPDZGBKYTCCM-LNWKWYTESA-N	461.587	3.184	0	1	JGAF	
CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(O[C@H]3CC[C@H](N)CC3)nc12	100382145	ZUBSRRZQLYNLKF-MAEOIBBWSA-N	472.615	3.495	0	1	JGAF	
Cc1cc(-c2noc(-c3scc(CC(C)C)c3C)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	103257911	OVKKFHCTLCSFTN-IBGZPJMESA-N	473.595	3.437	0	1	JGAF	
C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCNCC2)cc2c(=O)cc(N3CCOCC3)oc12	116737799	DESNEAMGOBMGJN-INIZCTEOSA-N	498.530	3.126	0	1	JGAF	
O=C1[C@@H]2C=C[C@H]([C@@H](O)c3ccccc3)N(Nc3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccccc1	116888792	FHKPYEUWVNNZBC-YCAMKHIRSA-N	470.485	3.454	0	1	JGAF	
COC(=O)[C@H](Cc1c(C)[nH]c2ccccc12)NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1	169347579	XSFTYKXHCAOFKP-CFGKVWFZSA-N	452.507	3.416	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1Cl	169353892	YIBHQTIQLGZXPQ-CNNODRBYSA-N	468.937	3.429	0	1	JGAF	
CCc1cccc(-c2nc(CNc3ccc(C(N)=O)cc3)[nH]c2C2=C[C@H]3N=CCN[C@@H]3C=C2)n1	169722336	RYMRPYBNRXDUEE-IFMALSPDSA-N	453.550	3.110	0	1	JGAF	
CC(C)Oc1ccc(Nc2nc(=O)n(C[C@H](C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1	200514306	GOGSMTUTGMMREV-HNNXBMFYSA-N	472.929	3.358	0	1	JGAF	
CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N1CCC[C@H]1CC(=O)O	210443994	GSRMMLAYSLEKIF-AWEZNQCLSA-N	475.542	3.425	0	1	JGAF	
C[C@@]1(c2cc(NC(=O)c3cn4ccsc4n3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1	217742460	IORNJWFILWBCCO-FQEVSTJZSA-N	475.571	3.101	0	1	JGAF	
N#Cc1c(N)ncnc1N1CCC(c2nc(-c3ccnc(C(F)(F)F)c3)cn2CCN2CCC2)CC1	218686348	DHPPYCQBIXXVFM-UHFFFAOYSA-N	497.529	3.297	0	1	JGAF	
COc1ccc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cc1OC	223402047	DTIYNOSDZMEMHK-UHFFFAOYSA-N	453.476	3.003	0	1	JGAF	
CN(C)c1ccc([C@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C[C@H]2N)cc1	253644043	DTFGNLLKQWLDOU-YLJYHZDGSA-N	468.504	3.310	0	1	JGAF	
C[C@@H]1C[C@@]2(C)CC(=O)[C@H]1[C@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12	253668152	WDWXQJUJLWRBDX-CAXFFIROSA-N	474.001	3.020	0	1	JGAF	
CCOC(=O)[C@@H]1CCCN(Cc2cn([C@H]3CCCC[C@@H]3OC(=O)Cc3ccccc3)nn2)C1	254112268	CZMQCMKMUVYUPI-PUHATCMVSA-N	454.571	3.323	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)O[C@@H](OCC(C)C)CC4	299828811	HHYFHDAIEKAMGN-KCWPFWIISA-N	476.529	3.403	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@@H](C)CC)N(C(=O)/C=C/c2ccccc2OCC)C1	299875879	DQTCIANBAPTHDK-DJBMOHFYSA-N	460.615	3.408	0	1	JGAF	
O=C1c2cc(-c3ccnc(N[C@@H]4[C@H]5COC[C@H]54)n3)cn2CCCN1[C@H](CO)c1cccc(Cl)c1	473132748	VWIPLWQZQDSGGV-VNHKHXMHSA-N	479.968	3.235	0	1	JGAF	
CCOC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587582708	NPQMOFOHXZBKKY-JQXZYWDBSA-N	473.481	3.314	0	1	JGAF	
O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2nc[nH]c3ncnc2-3)c1F)C1CCOCC1	653850836	STVYRNAAKPYOJY-UHFFFAOYSA-N	487.492	3.309	0	1	JGAF	
C[C@@H]1Oc2ccc([C@@]3(C)c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)cc2NC1=O	963138552	HYYWTHQDDYGDKI-LFENUTQHSA-N	459.524	3.372	0	1	JGAF	
CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(O)CC3)n2c1	1857764818	JIKOIWDLRZSTDC-UHFFFAOYSA-N	470.382	3.186	0	1	JGAF	
COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@H]3CNC(=O)Nc2cccc(F)c2)CC1	2356301432	HTOXGMVJVDWWDR-HFMPRLQTSA-N	481.616	3.488	0	1	JGAF	
C[C@H](CC[C@H](O)CCO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1(C)C[C@H]3O	2356401102	STJSGKOODFMUKM-UFGKGUTRSA-N	452.676	3.498	0	1	JGAF	
CC(=O)OCC1=CCC=C(Cl)CC[C@H]2C[C@@H](OC(=O)CC1)[C@@H]([C@H](O)C=C(C)CC(=O)O)O2	2356575887	GJJSIFLXJIZTHA-DZCCDHAISA-N	470.946	3.414	0	1	JGAF	
COc1cc(C=CC(=O)NCCCCN(CC=C(C)CCC=C(C)CO)C(=N)N)ccc1O	2356584551	IGHKIFVCHFGRQA-UHFFFAOYSA-N	458.603	3.171	0	1	JGAF	
CCC(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(COC(=O)[C@H](C)CC)[C@H](O)[C@]12O)[C@@H]1[C@H](C[C@@H]3C)C1(C)C	2356638158	TYXDPCKDLIRBPC-BHBGMKIKSA-N	488.621	3.373	0	1	JGAF	
COc1ccc2c(c1O)[C@]13CCN[C@@]14C[C@H]2O[C@]4(OC)[C@@H](OC)[C@H](OC(=O)C=Cc1ccccc1)C3	2356784393	OKJXULSSFGSEHT-UTSKYAAZSA-N	493.556	3.232	0	1	JGAF	
O=C(CN1C(=O)CSc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NCCc1ccccc1	8828522	GNTWXEHMVBJRFK-UHFFFAOYSA-N	487.647	3.049	0	3	JGAF	
C[C@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C[C@@H](C)N4C(=O)C3CC3)CC2)C1	9429341	BBRAAXAWGJAMBF-ZWKOTPCHSA-N	473.639	3.033	0	3	JGAF	
CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C)C(=O)NCc1ccccc1Cl	9503224	NSOUNFYRNPUHHX-HXUWFJFHSA-N	478.014	3.213	0	3	JGAF	
O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCN(C2CCCCC2)CC1	21348742	VTNVCLYVBVVCHW-UHFFFAOYSA-N	470.639	3.112	0	3	JGAF	
OC[C@@H]1CN(CCc2ccccc2)C[C@H](n2cnc3c(NCc4ccc(F)cc4)ncnc32)O1	61925739	NBBSGJNHOLNFRA-FCHUYYIVSA-N	462.529	3.012	0	3	JGAF	
COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@H](C)CO)cc1OC	790548	WHHHWRKLFRHXRJ-SYNHAJSKSA-N	483.005	3.034	0	1	JGAF	
N=C(N)c1ccc(C(=O)N2CCc3c(n(Cc4cccc(C(=N)N)c4)c4ccccc34)C2)cc1	4150243	MRAALHBXDNSLGW-UHFFFAOYSA-N	450.546	3.456	0	1	JGAF	
COc1ccc2c(c1)[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)NC(C)C)CC2=O	26267564	IKKPOXDQCZDHRL-OFAXGOBFSA-N	487.641	3.342	0	1	JGAF	
O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	28866101	BFNRVMJMTPNWFK-UHFFFAOYSA-N	467.513	3.452	0	1	JGAF	
C[C@H](Cc1ccc2c(c1)O[C@@](C(=O)O)(C(=O)OCCC1CC1)O2)NC[C@H](O)c1cccc(Cl)c1	29559837	PJMPFRSKYKBZKK-JUCRVNNTSA-N	489.952	3.490	0	1	JGAF	
O=C([C@@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)C1)N1CCCCC1	33255596	QIZWSKZUKODYIM-HXUWFJFHSA-N	456.612	3.248	0	1	JGAF	
CC1=C(C(=O)N2CCC[C@H]2c2nnn(C)n2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1	45370136	MZECQBGMSSOLSW-MAUKXSAKSA-N	459.341	3.366	0	1	JGAF	
COC(=O)C[C@H]1CC(c2ccc(OC(=O)C[C@@H]3CC(c4ccc(OC)cc4)=NO3)cc2)=NO1	82153963	LLBRDNBTONKYLP-UXHICEINSA-N	452.463	3.240	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](C)CO	82213255	GSOQKMSRPXRRJH-IGKWTDBASA-N	482.621	3.219	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)C1CCC1)[C@@H](C)CO2	95679341	RVQRGLWBRFNOOD-STSQHVNTSA-N	488.629	3.351	0	1	JGAF	
O=C1NC(=O)C(c2cn3c4c(cccc24)CN(C(=O)c2cnccn2)CC3)=C1c1coc2ccccc12	96929129	CISDYZOOSAEOAZ-UHFFFAOYSA-N	489.491	3.401	0	1	JGAF	
O=C(CC(=O)NN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)Nc1nccs1	101680501	ZOLLFBSPYXIZEA-UHFFFAOYSA-N	468.105	3.413	0	1	JGAF	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1ccc(OCC(=O)N2CCCCC2)c(OC)c1	103204292	LESSTUCQEYYOJG-DEOSSOPVSA-N	486.565	3.057	0	1	JGAF	
COc1nc(Cl)nc(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)n1	115988680	UIMWGOGFKWLVBM-GXTWGEPZSA-N	454.922	3.317	0	1	JGAF	
Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)NC4CC4)cn3)[C@H](C)C2)c1C	201150577	ZNSLGFBUWOIORG-QGZVFWFLSA-N	457.582	3.082	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H](C(=O)OC[C@H]4CCCN4C)C3)cs2)c1	299879984	LOSILBLZRWBQLX-FUHWJXTLSA-N	473.595	3.317	0	1	JGAF	
CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	587112322	FUKIIELOVYAOHO-LJQANCHMSA-N	454.474	3.232	0	1	JGAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(N1)C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12	962951609	ICXNIBFFALAAFF-IVCQMTBJSA-N	464.591	3.463	0	1	JGAF	
CCN1C(=O)[C@H](c2cc(O)n[nH]2)[C@@]2(N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2ccccc21	962975944	NLAPCAKUTODOBI-IGCHPXFFSA-N	488.878	3.040	0	1	JGAF	
CCOC(=O)CCC[C@]1(c2ccccc2OC(C)=O)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21	963512587	XIQAGRRXOUHTSL-UQBPGWFLSA-N	455.507	3.202	0	1	JGAF	
CS(=O)(=O)C1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)nc4)ccc3n2)C1	1772580972	YROOGHUYUGVPAQ-UHFFFAOYSA-N	451.426	3.310	0	1	JGAF	
CN1Cc2c(C3=CCCN(CC(=O)N4CC(O)C4)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21	1772611224	KFGMMTWPUPBJKX-UHFFFAOYSA-N	461.541	3.001	0	1	JGAF	
CNCc1cc2c(cc1OC)[C@H](O)[C@H]([C@@H]1COc3ccc(OC)cc3[C@@H]1O)[C@H](CCCOC)O2	2356563119	QKCVXOBFZZAVIC-UFAJOCFKSA-N	473.566	3.003	0	1	JGAF	
COc1cc([C@@H](O)[C@@H](COC(C)=O)Oc2ccc(C=CCOC(C)=O)cc2OC)ccc1O	2356566864	XXKBESZHSXGRQS-DNQXCXABSA-N	460.479	3.030	0	1	JGAF	
CN(C)c1ccc(C(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ccc(F)cc3)CC2)cc1	2356625537	PQBZFXDJIBDIPB-NOTUOJBMSA-N	479.644	3.154	0	1	JGAF	
CC(=O)N1N/C(=C2/C(=O)N=c3ccc(Br)cc3=C2c2ccccc2)C[C@H]1c1ccco1	103767978	LBCYQRCFAOESDK-LOKSUBMMSA-N	476.330	3.153	0	3	JGAF	
COc1cc(-n2c(C)nc3cc(C(=O)N4CCCN(C(C)=O)CC4)ccc32)cc(OC)c1OC	201461148	VPVQQOJMJZHGMH-UHFFFAOYSA-N	466.538	3.054	0	3	JGAF	
COc1ccc(CCNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)cc1OC	768491	XCRJFIHJQPNGLB-FGZHOGPDSA-N	478.545	3.456	0	1	JGAF	
COC(=O)c1ccc(OCCCN2CCC[C@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1	13558952	NSQRGSWZYFUKLZ-NRFANRHFSA-N	482.577	3.422	0	1	JGAF	
CC(C)C[C@@H](C[P@](=O)(O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	13806998	LODXGPQGMCHDQW-FDFHNCONSA-N	460.511	3.259	0	1	JGAF	
NC[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1c1ccccc1	27409977	UFGURQJQZZEYMI-DZGCQCFKSA-N	454.477	3.074	0	1	JGAF	
CCC(=O)O[C@]1(C(=O)COC(C)=O)[C@H](C)C[C@@H]2[C@H]3[C@H](F)CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	27437201	IPQYXWWZPVJPCG-ZHGIUKTDSA-N	490.568	3.283	0	1	JGAF	
CN(CCCNC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1)C(=N)N	28137512	WJBDCTOCYBRGPS-UHFFFAOYSA-N	466.417	3.498	0	1	JGAF	
COC(=O)C1=CC(/C(=C\CCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)OC)c2)=C[C@H](C)[C@@H]1OC	28711652	YPGRXCMRZNROLB-PXKDEZLSSA-N	496.564	3.020	0	1	JGAF	
CC(C)NC[C@H](O)COc1cccc(OCCCOc2cccc(OC[C@@H](O)CNC(C)C)c2)c1	29340498	PPEBQWXBWMDCRF-GOTSBHOMSA-N	490.641	3.010	0	1	JGAF	
CCOc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Oc2ccccc2)CC1	40940274	VPJCXMBCLMVPBU-OAQYLSRUSA-N	476.577	3.186	0	1	JGAF	
Cc1cc(C)cc(Sc2c(Cn3ncnn3)c(C)[nH]c(=O)c2I)c1	45283841	MHUHKXWTMABVJP-UHFFFAOYSA-N	453.309	3.091	0	1	JGAF	
CCCCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2OCC)n1	82071168	HGOSXCMSPLFICJ-KRWDZBQOSA-N	478.640	3.050	0	1	JGAF	
COCC(=O)NCC(C)(C)CNc1nc(NCCCOC(C)C)c2cc(OC)c(OC)cc2n1	82119488	KSVAHXFEZXWKOT-UHFFFAOYSA-N	477.606	3.075	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1cccc(F)c1)CC31CCN(C(C)=O)CC1	95664072	KLFUNXSHLVMPEY-JOCHJYFZSA-N	465.525	3.385	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2CC1=O	95772716	FGAUMIDRFZKAFX-DGGJZMOXSA-N	472.561	3.180	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1	95835439	SHCPZPIFVBYPHZ-GSHUGGBRSA-N	472.561	3.276	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1	95899433	QASCAURSKJYGLB-PYTYSOFPSA-N	450.535	3.126	0	1	JGAF	
c1cc(C2CCCCC2)ccc1CNc1nc(N2CCOCC2)c2ncn(CCc3nnn[nH]3)c2n1	103246525	QWVNEXJYORDLPG-UHFFFAOYSA-N	488.600	3.079	0	1	JGAF	
COC(=O)c1sc(Br)cc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@H]1C	103298627	FVGBJQMFIXAZOP-SSDOTTSWSA-N	479.761	3.487	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCCSC)N(C(=O)c3cccnc3SC)C2)c1	104645947	GGUSZFTZNNUSFB-TZIWHRDSSA-N	489.663	3.481	0	1	JGAF	
COc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)cc1	114191234	VRGUHOPHXIAKFJ-RDJZCZTQSA-N	452.559	3.010	0	1	JGAF	
CCCc1nc(C(=O)NC[C@H](O)CN2CCN(c3cccc(C)c3C)CC2)cn1-c1ccccc1	115178617	ASQAAUGFBFTGLB-DEOSSOPVSA-N	475.637	3.355	0	1	JGAF	
CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OC)cc3OC)c2C#N)ccn1	143806291	KXKGESVADAZNSM-UHFFFAOYSA-N	460.519	3.138	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3cc(F)ccc3F)sc2N)c1N1CC[C@H](N)CC(F)(F)C1	169699342	CRLSMDBUURIWOM-NSHDSACASA-N	483.495	3.219	0	1	JGAF	
O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1CCNS(=O)(=O)C1CC1	206187646	VCLXRLYZVCWRIV-UHFFFAOYSA-N	470.469	3.169	0	1	JGAF	
C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc(N)c(N)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1	587177015	LHSAHMCBHOWDLT-PHIMTYICSA-N	494.550	3.091	0	1	JGAF	
CCOC(=O)c1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)[nH]n1	963065108	JPSHQZBSFRAEDL-IPJJNNNSSA-N	498.536	3.155	0	1	JGAF	
NC1=C(C(=O)O)C2=Nc3c(cccc3C(=O)O)OC2=C[C@]12NCCc1c(Cl)cc(Cl)cc12	963101397	AUHVTFHXHHGEEQ-JOCHJYFZSA-N	472.284	3.393	0	1	JGAF	
COc1cccc2c1N(C)C=C(C(=O)O)[C@]21c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963135766	FYGZXFXMUVAQFK-WNSKOXEYSA-N	487.534	3.060	0	1	JGAF	
Cc1[nH]c2ccccc2c1[C@]1(C(=O)N2CCN(c3ccccc3)CC2)c2nn(C)cc2CCN1C	963953697	CLKPQCLHLABWRO-MUUNZHRXSA-N	468.605	3.290	0	1	JGAF	
Cc1[nH][n+](C)c(C)c1N[S@](=O)c1ccc(N2CCc3ccc(Br)cc3C2)nc1	1772628628	UFLQUFCULUQCIP-MUUNZHRXSA-O	461.409	3.311	0	1	JGAF	
COc1cc(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)CNCC4)c2)ccc1-c1cn[nH]c1	1772635877	DPGQPPYMTLBAIO-UHFFFAOYSA-N	488.573	3.370	0	1	JGAF	
O=S(=O)(c1cc(F)c2c(c1)c(=Nc1cc(F)c(F)c(F)c1)[nH]n2C1CC1)N1CCC(O)CC1	1911572380	BBAOPXXREZWKMO-UHFFFAOYSA-N	484.475	3.239	0	1	JGAF	
CC(=O)OCC=C(CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(C)OC(C)=O)COC(C)=O	2356497324	KWPQTKJGULBOOD-NIJUVNJFSA-N	482.614	3.325	0	1	JGAF	
CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C	36389021	YSWVKCLHSNAUKP-UODYQJQCSA-N	462.546	3.176	0	3	JGAF	
O=C(NCc1ccc(F)cc1)c1c[nH]c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2c1=O	6296494	IGJKDPPWASBTAF-UHFFFAOYSA-N	477.517	3.349	0	1	JGAF	
O=C1[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C[C@@]12CCc1ccccc1C2	13765370	XALNSWJGDWVXQW-LEZVGZISSA-N	457.570	3.311	0	1	JGAF	
O=C(O)c1cccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3ccccc3)c2=O)c1	25218053	VHUKGWLQJACYDE-UZLBHIALSA-N	457.486	3.058	0	1	JGAF	biogenic
N#Cc1cccc(CN2C[C@@H]3C[C@H](C2)Cn2c3ccc(NS(=O)(=O)c3cccc(F)c3)c2=O)c1	25425804	PBOWGDXPIMUWBO-UXHICEINSA-N	478.549	3.279	0	1	JGAF	biogenic
COc1ccc2c(c1)[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N1CCCC1)CC2=O	26257788	YCCWHLYFQNTKOM-WDJPJFJCSA-N	499.652	3.440	0	1	JGAF	
O=C(O)CCC/C=C/C[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1CNC(=O)CNC(=O)CSc1ccccc1	26497726	SPDCRJBFMONBLH-SIQXLRKRSA-N	460.596	3.006	0	1	JGAF	
O=C(N[C@@H]1[C@H](SC2CCCCC2)O[C@@H](CO)[C@H](O)[C@H]1O)c1ccc(-c2ccc(Cl)cc2)o1	28826588	KMHARQIVVWZGJD-JSSYZSAGSA-N	481.998	3.203	0	1	JGAF	
O=C1CCCCc2cnn3c(Nc4cccc(C(=O)N5CC(O)C5)c4)nc(nc23)Nc2cccc(c2)N1	29129407	RDADZQGVVFNHNF-UHFFFAOYSA-N	498.547	3.093	0	1	JGAF	
CC(C)COC(=O)N1CCC(n2cc(CNc3ccc(S(C)(=O)=O)cc3F)cn2)CC1	95598336	RMSLKDKIRXQRMO-UHFFFAOYSA-N	452.552	3.467	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C)[C@H](C)CO2	95691143	IASRPSUKVFSJOB-HOOSLVGPSA-N	469.582	3.383	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)C(=O)c1ccncc1	95701636	WODRPUOJJLEBDV-RHGYRFJNSA-N	492.551	3.275	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CC3)CC[C@@H]21	95888844	PDWGCIAAABWUDQ-ODGPQVTHSA-N	477.561	3.236	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccncc1	95899516	RVESGBPUVNHQRV-LFSKCEFNSA-N	494.592	3.237	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCC4CC4)O[C@@H](CO)[C@H]2O3)cc1	95901069	SRZDSTZFHOVQBI-PYTYSOFPSA-N	481.549	3.250	0	1	JGAF	
CCCN(CCN1CCN(c2ccccc2OC)CC1)[C@@H]1CCc2cc3[nH]c(=O)[nH]c3cc2C1	96923982	IPIVRQVYRNSMML-JOCHJYFZSA-N	463.626	3.256	0	1	JGAF	
CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2C)cc1	103194933	RELLNZMPSOLVCX-UHFFFAOYSA-N	462.531	3.131	0	1	JGAF	
C=CCONC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1	117724805	MWAIDDVHWDBQIW-DEOSSOPVSA-N	495.539	3.078	0	1	JGAF	
CN(C)C1CCN(c2ccc(Nc3ncc4c5cc[nH]c(=O)c5n(C5CCCC5)c4n3)nn2)CC1	201261410	GEWHQYPQDWZIJV-UHFFFAOYSA-N	473.585	3.452	0	1	JGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4ccc(Br)cc4F)nc23)N1	205035195	WAVSFVZPHXNYDU-RZNTYIFUSA-N	472.278	3.129	0	1	JGAF	
Nc1ncnc(N2CCN([C@H](CN3CCC3)c3cccc(C(F)(F)F)c3F)CC2)c1-c1cn[nH]c1	219304352	QKOUTCCVXKYURA-GOSISDBHSA-N	490.509	3.176	0	1	JGAF	
COc1cc2c(c(OC)c1OC)CCn1c[n+]3c(c1-2)-c1cc(OC)c(OC)c(OC)c1CC3	299831801	ZFWLTCZZNAWHGB-UHFFFAOYSA-N	453.515	3.273	0	1	JGAF	
O=C1c2ccc(O)cc2O[C@]2(CCCC[C@@H]2N2CCS(=O)(=O)CC2)[C@@H]1c1ccc(F)cc1	587375599	MZXFYCBUJXGIST-ZDXQCDESSA-N	459.539	3.302	0	1	JGAF	
COc1cc2c3c(c1)OC1(CCN(S(=O)(=O)c4ccc(Br)cc4)CC1)[C@@H](C2)C3=O	587448949	NTLLTHHCVYMZED-KRWDZBQOSA-N	478.364	3.429	0	1	JGAF	
COc1cc([C@@]2(C(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OC)c1OC	587591736	HLZOKUGCBSDVMD-YADARESESA-N	452.415	3.360	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)c1c(N)ccc(N)c1C(=O)c1c(N)ccc(N)c12	587744585	HKFJMXOUSSEAGM-SECBINFHSA-N	482.357	3.288	0	1	JGAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H]1CCCN(S(=O)(=O)c2cn(CC)nc2C)C1	587872718	SFRQVDJSFYPBGC-SFHVURJKSA-N	489.573	3.354	0	1	JGAF	
O=C(NN1CCN(CCO)CC1)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1	1772570137	UKJLRIBMZCMANL-PKNBQFBNSA-N	483.576	3.127	0	1	JGAF	
CC(C)C[C@H](C[P@](=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	1772585855	BUDSAEMPVYFKML-XPWALMASSA-N	473.554	3.050	0	1	JGAF	
COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCN1CCOCC1	1772604220	MBIOCGDCERRYSZ-UHFFFAOYSA-N	461.632	3.068	0	1	JGAF	
O=C1C(=O)N(CCCCCn2cc(COc3cc(=O)oc4ccccc34)nn2)c2ccccc21	1772657273	GGSHDERYZOBJHW-UHFFFAOYSA-N	458.474	3.363	0	1	JGAF	
CS(=O)(=O)Nc1ccc(-n2cc(Cn3ccc4nc(-c5ccccc5F)nc-4c3)nn2)cc1	1857770356	CBJYMQJUASMHGW-UHFFFAOYSA-N	463.498	3.190	0	1	JGAF	
CC(=O)O[C@@H]1O[C@H]2OC(=O)C[C@@]1(OC(C)=O)[C@@H]2[C@]1(C)CCC2=C([C@H](O)CCC2(C)C)[C@@H]1C	2356592941	QMXQKZOKYZMRDK-BJKOBKGCSA-N	450.528	3.011	0	1	JGAF	
CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](O)[C@H](OC(=O)CC(C)=CC(=O)O)C[C@H](C)[C@@H]2[C@@]1(C)C(=O)CCO	2356802257	SAJDXWMMKMNMKJ-KPLDOOLFSA-N	450.572	3.142	0	1	JGAF	
O=C(Nc1ccc(F)cc1)[C@H](c1cc2ccccc2o1)N1CCN(CC(=O)N2CCCC2)CC1	95567634	SQJKWDKEHMHLKQ-VWLOTQADSA-N	464.541	3.492	0	3	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)cc1OC	773058	YFPTUSJKPFFGBS-QRLIIUEWSA-N	469.582	3.385	0	1	JGAF	
COc1cc(Br)c(-c2onc(-c3ccc(F)cc3)c2C(=O)NC[C@@H](O)CO)cc1OC	773839	SPDBPCMIEZPVAD-CYBMUJFWSA-N	495.301	3.010	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)NCc2ccccc2N)c1	788889	IWLCQQWAVJIIRF-RDGATRHJSA-N	489.572	3.402	0	1	JGAF	
COc1ccc(Br)cc1CNC(=O)Cn1c(=O)cc(C(F)(F)F)c2c(C)nn(C)c21	9645317	MVWXBVOPJNFSLS-UHFFFAOYSA-N	487.276	3.150	0	1	JGAF	
COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](O)[C@@]34O[C@@](OC)(CC[C@]3(C)[C@@H]1C2)OC4(C)C	13374460	ZVFMDVFPBVFGPG-NLWDACFFSA-N	474.550	3.413	0	1	JGAF	in-man
CN(C)c1ccc(NC(=S)N[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccs5)n4)CO[C@@H]23)cc1	25431737	MHHYKOVNPCVGRV-ZSXPUABSSA-N	482.635	3.204	0	1	JGAF	biogenic
COc1cccc([C@H](Cc2ccccc2)NC[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c1	26821127	HISLBQUHLBEWBG-XUZZJYLKSA-N	456.564	3.379	0	1	JGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CNC1=O)C2	27317463	CYAAOSBKNSIHNT-BNIKKZEQSA-N	485.650	3.043	0	1	JGAF	
Cc1c(-c2csc(N)n2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F	28360725	IHJJASHAVJIZJI-SFHVURJKSA-N	469.517	3.051	0	1	JGAF	
COc1ccc(-c2cc3ncn([C@H]4CCN(C(=O)N(C)[C@H]5CCN(C)C5)C4)c(=O)c3s2)cc1	28818542	QPVYBOZGEGGSMQ-ROUUACIJSA-N	467.595	3.136	0	1	JGAF	
CC[C@H](CC[C@H](O)/C=C/[C@H]1[C@H](OC(C)=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)OC(C)=O	33820488	RPLPBOQMXRLFMI-WVNKYKHYSA-N	454.560	3.155	0	1	JGAF	
Cc1cn2c(-c3cn[nH]c3)c(C)nc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1	72125947	IEXQSGDXTBGHJC-UHFFFAOYSA-N	450.934	3.179	0	1	JGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C(=O)N3CCNCC3)C(C)C)co2)cc1	82070111	JVUKCDBOJIWWTD-JOCHJYFZSA-N	456.587	3.487	0	1	JGAF	
O=C(N[C@H](CSCc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1coc(-c2cccs2)n1	82084508	WPBASDBSFRIJLO-IEBWSBKVSA-N	498.630	3.220	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCc1cccc(OC)c1OC	82193818	PZTMVPQZLGRAMF-RLZFUFCPSA-N	452.551	3.473	0	1	JGAF	
CCCCOCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)c1cc(OC)ccc1OC	82198757	OXUJZYCMUQWVFW-RBBKRZOGSA-N	464.603	3.427	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95728032	GLOAZHLHGMWYCL-YYDVJCTNSA-N	489.638	3.172	0	1	JGAF	
CCC(=O)N1CC2(CN(Cc3ccc(F)cc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	95796501	FTACQXCIEUQBTI-JOCHJYFZSA-N	451.542	3.365	0	1	JGAF	
COc1ccc(CN2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccccc4Cl)CC[C@H]32)cc1	95886911	FMGCLGUGILVTAF-ZUUNWQIRSA-N	489.012	3.164	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N2C)O1	95888339	SHGFIOKHKRZEHN-BKULYWANSA-N	479.577	3.165	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4Cl)cc3C(=O)N2C)O1	95889469	OHGZFJGEKQRUJI-SAWYMBPVSA-N	485.968	3.499	0	1	JGAF	
Fc1ccc(/C=C2\CN(CCN3CCOCC3)CC3=C2NC(=S)N[C@H]3c2ccc(F)cc2)cc1	96282905	PPWUQMCSBGYBRD-ATOQVSERSA-N	482.600	3.469	0	1	JGAF	
CCN(CC)CCCn1c(=O)/c(=C/c2ccc(F)c(F)c2)s/c1=C1\C(=O)Nc2ccc(F)cc21	101745141	NPRJNAAUEYBLPR-PWJGIJTISA-N	487.547	3.039	0	1	JGAF	
C/C=C(/C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C)c1ccccc1	103148871	XBCHITPSGLGKHI-UAMCSMTGSA-N	492.612	3.470	0	1	JGAF	
Cc1cc(C)cc(S(=O)(=O)NC2CCC3(CC2)NC(=O)N(CCOc2ccc(F)cc2)C3=O)c1	103182172	YSWLICGXMUTHGW-UHFFFAOYSA-N	489.569	3.033	0	1	JGAF	
CCN(CC)C(=O)Nc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1	113090615	FFHGBIHXQQWCMD-JOCHJYFZSA-N	480.544	3.433	0	1	JGAF	
C[C@H]1C[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)[C@H](O)C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C	137553470	BCZIXMFNQQMCFI-ZAKJAQOLSA-N	478.670	3.239	0	1	JGAF	
COc1ccc(CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)c(OC)c1	168407843	RNADUKZQMIRLIS-PEISPCAHSA-N	481.637	3.141	0	1	JGAF	
C[C@H]1C/C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23OC(=O)/C=C/[C@@H](C)[C@H]1O	169290960	JDIDLBCBCVLVMU-PHOGBDEDSA-N	465.590	3.198	0	1	JGAF	
O=C(O)C1=C(O)[C@H](C(=O)O)[C@]23CCCCCCCCCC[C@]12[C@H](C(=O)O)C(O)=C3C(=O)O	195480381	ZMKPCPGPHSPHTG-VIKJEOLXSA-N	452.456	3.096	0	1	JGAF	
C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cccc(-c4ccc(Cn5ccccc5=N)cc4)c3)C[C@H]12	377466658	SCIANMCSTIYAJX-XTZPKPCCSA-N	455.514	3.090	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(C(C)(C)C)nc3[nH]2)cc1	586940619	YPWYTLGRKJKWRD-SFHVURJKSA-N	455.584	3.206	0	1	JGAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(C(=O)c5ccccc5)ccc4[nH]3)cc2)CC1	586956958	MDXZYAVOZAVIRG-UHFFFAOYSA-N	488.569	3.314	0	1	JGAF	
CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cccc(C(N)=O)c4[nH]3)ccc2s1	587034267	REOFYXRKHQLWDC-UHFFFAOYSA-N	452.492	3.209	0	1	JGAF	
C[C@@]1(c2ccc(S(=O)(=O)NCCC(=O)O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587608800	SVGMEOMHHXHVFA-URXFXBBRSA-N	483.498	3.022	0	1	JGAF	
Cc1ccc(S(=O)(=O)N(C)CC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1	587661652	QMVWBGYLIBSCBR-UHFFFAOYSA-N	465.506	3.472	0	1	JGAF	
COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCc1nnnn1C	587756397	DIHCLNJCNZRGHJ-GIPWTMENSA-N	462.323	3.323	0	1	JGAF	
C[S@@](=O)c1ccc(OCC(=O)N[C@H]2CC[C@H](NC(=O)COc3ccc(Cl)cc3)CC2)cc1	621432717	JGCKUNFMPWTWCI-QAZOMHHBSA-N	478.998	3.079	0	1	JGAF	
O=C(N[C@@H](COC(=O)[C@@H](Cc1ccccc1)NC(=O)n1cncn1)Cc1ccccc1)c1ccccc1	653799666	KGCFNBJOORNUDO-JWQCQUIFSA-N	497.555	3.032	0	1	JGAF	
O=Cc1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5nc(O)ccc45)CC3)cc12	1772641002	NHLHTGDNMWUOMW-UHFFFAOYSA-N	461.522	3.087	0	1	JGAF	
NCc1cc(Oc2cccc(C(=O)N3CCC4(CC3)CNC(=O)O4)c2)nc(C(F)(F)F)c1	1857548475	NRLQBVLOUUPAMI-UHFFFAOYSA-N	450.417	3.066	0	1	JGAF	
O=C1CCC2(CCN([C@@H](CNC(=O)C3(c4ccc(F)cc4)CC3)Cc3ccc(F)cc3)CC2)N1	1857640326	IEODBKDOSNDAIE-HSZRJFAPSA-N	467.560	3.469	0	1	JGAF	
CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@H](C)C(CO)=C[C@@H]3C=CC[C@@H](C)C[C@]1(C)O	2356660101	DTQYSDBDFRRYKL-MTCQWSHJSA-N	481.633	3.226	0	1	JGAF	
COc1ccc(CN[C@H]2CCC[C@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)cc1	2356672709	UXHGZUIDXWIABW-UGKGYDQZSA-N	459.537	3.397	0	1	JGAF	
CCOC(=O)C1=CC(=C2CCC(=O)CC2)c2c(cc3c(c2OC)C[C@H]([C@](C)(O)C2CCNCC2)O3)O1	2356680780	URGOWUJJCULPPW-UFHPHHKVSA-N	497.588	3.485	0	1	JGAF	
COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCCN2C(=O)c2cccs2)c1	198218234	OVRHXJCTCKTQJA-VQTJNVASSA-N	455.580	3.059	0	3	JGAF	
Cc1c(C(=O)NCc2ccc(F)cc2)sc2ncn(CC(=O)N3CCCC[C@H]3C)c(=O)c12	2922536	VRZVDROVOJZHAI-CQSZACIVSA-N	456.543	3.237	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)c2cc(OC)ccc2OC)C1	4202146	FODQDJDBSCUJSH-KNQAVFIVSA-N	455.555	3.002	0	1	JGAF	
CCOC(=O)[C@@H]1ON2O[C@@H](O[C@@H]3CCCC3(c3ccccc3)c3ccccc3)C[C@H]3OC(=O)[C@@H]1[C@H]32	6002005	HLZJVFBGLRFUNF-BRPVHVPTSA-N	479.529	3.292	0	1	JGAF	
C[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1	6718722	CAQRLZFEWBTCCO-GOSISDBHSA-N	458.566	3.060	0	1	JGAF	
COc1ccc([C@H]2Oc3c(I)c(OC)cc(OC)c3C[C@H]2O)cc1OC	8681368	VTUMIISWLFIURS-KZULUSFZSA-N	472.275	3.363	0	1	JGAF	biogenic
CS(=O)(=O)N1CC2(CCN(C(=O)Nc3cc(-c4ccccc4)n[nH]3)CC2)c2ccccc21	45284462	UQMCXVQGPKQZBJ-UHFFFAOYSA-N	451.552	3.422	0	1	JGAF	
CC(=O)N1CCc2ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)NCc3ccc(Cl)cc3)cc21	72179199	DAKWZMIFSDKJDV-OAQYLSRUSA-N	478.014	3.258	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1ccc(OC)cc1OC	82214391	VRLIEBDXBPRSOQ-YGHAQDQHSA-N	482.577	3.481	0	1	JGAF	
C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O)CC(C)(C)C	82237071	APVLBFBCDOCRCA-LAUBAEHRSA-N	493.048	3.014	0	1	JGAF	
CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)n1	84651930	CTTXJIASTBIXRL-UHFFFAOYSA-N	485.541	3.308	0	1	JGAF	
CCOC(=O)C[C@@]1(c2ccccc2)Nn2c(nnc2-c2cc(OC)c(OC)c(OC)c2)S1	84713387	PUOHUHBQKQUSMY-JOCHJYFZSA-N	456.524	3.426	0	1	JGAF	
CNC(=O)c1nc(-c2ccc(Cl)c(NS(=O)(=O)c3cccc(Cl)c3)c2)cnc1N	95572988	VDOAMMJTSVNAQH-UHFFFAOYSA-N	452.323	3.193	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@@H](C)N(C)C[C@@H]1C	95688391	GCVUEFRAKHDCHL-XLNZFTOWSA-N	489.638	3.232	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCC(F)(F)F)C[C@H](C)[C@@H](OC)CN(C)C2=O	95692033	KMNKNOWYKUKVAH-YRNRMSPPSA-N	489.535	3.030	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)C(=O)C1CCC1	95711378	MKLDFZURSXKUJK-HKARXFIJSA-N	469.557	3.366	0	1	JGAF	
O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)Cc2ccccc2C1=O	95872261	GMWABJAHJYXJEA-XPWALMASSA-N	460.530	3.229	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccnc1	95899965	KHTXJSOYOADPSJ-DFICYWPVSA-N	488.544	3.427	0	1	JGAF	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)[C@H]1c1cnc(SC)n1Nc1ccccc1	103220138	HJLWVXORMSWNAR-NRFANRHFSA-N	486.594	3.468	0	1	JGAF	
Cc1nnnn1-c1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1	167954043	QXEOAUYJLMVUDY-UHFFFAOYSA-N	481.560	3.141	0	1	JGAF	
O=C(C[C@@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)NCCO	169293744	IGHLVEHMNFDNAF-QSVVTHKMSA-N	496.579	3.240	0	1	JGAF	
CC[C@@H]1C[C@@]2(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C[C@H](N[C@H]3CCOC[C@H]3OC)C[C@H]2O1	169334725	PWUWHWVTTQBHPZ-WHOODXFESA-N	497.558	3.095	0	1	JGAF	
C/C(=C\C[C@@]1(c2ccccc2N(C)C)CCN(C)C1=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O	238785046	XLHYVWRKSMQHFF-XLMLBHITSA-N	463.578	3.001	0	1	JGAF	
CN(C)[C@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC[C@H]1O	261186290	XNFJUHZLDMOZHP-LEWJYISDSA-N	473.585	3.129	0	1	JGAF	
CN(Cc1nc2c(Br)ccc(Br)c2[nH]1)S(=O)(=O)c1cccnc1	586929504	WUAUZZKYFXSASQ-UHFFFAOYSA-N	460.151	3.304	0	1	JGAF	
O=C(CCCCC1CCCCC1)OC[C@@H]1COCCOCCOCCOCCOCCO1	1772584013	APYQIBRKHKHNCG-QHCPKHFHSA-N	460.608	3.152	0	1	JGAF	
O=C1C(=O)N(CCN2CCN(NCc3ccccc3OCc3ccccc3)CC2)c2ccccc21	1772589823	BJASRUBTUINCFI-UHFFFAOYSA-N	470.573	3.117	0	1	JGAF	
O=C(N[C@@H]1CC(F)(F)C[C@@H]1Nc1ncc(C(F)(F)F)cn1)c1ccccc1-n1nccn1	1772608646	PUQHWAAVNWPHCN-KGLIPLIRSA-N	453.375	3.084	0	1	JGAF	
CCS(=O)(=O)N(C)c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1	1857770938	CTPVKHUSMWKLJR-UHFFFAOYSA-N	490.029	3.105	0	1	JGAF	
CCCCC[C@@H](C[C@@H](OC(=O)CNC)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O	2356373834	IUMXFXGNRIYKSF-XUZZJYLKSA-N	478.630	3.346	0	1	JGAF	
CSCC(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)NC3CC3)[C@H](O)[C@H]1[C@H]2C	2356431232	IAVZUSMVEGDFAA-NGTVHLSESA-N	451.658	3.412	0	1	JGAF	
CCc1nc2ccc(C(=O)NCCCN3CCCC3=O)cn2c1N(C)C(=O)C1CCCCC1	61908452	KSTBYMBDYGQYHJ-UHFFFAOYSA-N	453.587	3.182	0	3	JGAF	
C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1	5023262	ZGQCLCJGWIASEH-DVECYGJZSA-N	476.529	3.478	0	1	JGAF	
COc1ccc(C(=O)N2CCN3C(=O)c4cc(-c5ccc6c(c5)OCO6)ccc4NC(=O)[C@H]3C2)cc1	25209379	HOQXTOFFTHIRFV-JOCHJYFZSA-N	485.496	3.010	0	1	JGAF	biogenic
CCO/C(O)=C1\C(COCCN2CCOCC2)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	29412082	BLMJXHPYSCWCJY-WZFMIUBLSA-N	478.973	3.480	0	1	JGAF	
O=C(Cn1c(-c2ccccc2)nc2ccc(OCCCN3CCCC3)cc2c1=O)NCC1CC1	58582713	PDULSSBWYCYOPB-UHFFFAOYSA-N	460.578	3.454	0	1	JGAF	
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3OC)C(=O)O)cc2)n1	84670223	JVAQDGLFINTCRG-NRFANRHFSA-N	467.497	3.318	0	1	JGAF	
O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1ccccc1OC(F)(F)F	95563480	ZWFJVFFJDQLYQI-UHFFFAOYSA-N	456.442	3.444	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(CC2CCOCC2)C[C@H]1C	95679524	RHYACTBOEFTNMY-RRQZXNHTSA-N	487.641	3.268	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(Cc2ccccc2)C[C@@H]1C	95688140	WJBWAEMDDWABOV-JXQFQVJHSA-N	489.638	3.064	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95689792	AWPMFDCDNKJCST-OBWXTZQISA-N	485.556	3.431	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2ccncc2)C[C@@H]1C	95692307	RHXUULWZVSTJED-CEYNDMKZSA-N	480.609	3.436	0	1	JGAF	
CC1=C(C)C(=O)O[C@H]([C@@]2(C)O[C@H](O)[C@]34CC[C@H]5[C@H](CC=C6C=CCC(=O)[C@@]65C)[C@](O)(CC[C@@H]23)O4)C1	95889827	KCDDRMMSSUETPV-HVSNGVTRSA-N	484.589	3.491	0	1	JGAF	
COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCn3cc(-c4ccc(F)cc4)nn3)O[C@@H]2CO)cc1	95907554	VXZHVQNSNQLLRT-QZNHQXDQSA-N	469.517	3.213	0	1	JGAF	
Clc1cccc(CNc2nccc(-c3cnc4c(NCCN5CCOCC5)nccn34)n2)c1	169701276	UJBZSOWOCAPBSI-UHFFFAOYSA-N	464.961	3.196	0	1	JGAF	
Cc1nc2c(OCc3cccc(F)c3F)cccn2c1C(=O)N[C@@H]1c2ccccc2[C@H](O)[C@H]1O	205609912	ZUXQRVNFXHXKDV-PUHATCMVSA-N	465.456	3.379	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H]1COc2c(C)cccc2N(Cc2c(OC)ccc3cc(C)ccc23)C1=O	220135413	NTYSUSITGAPTCH-AVRDEDQJSA-N	461.562	3.484	0	1	JGAF	
CNC(=O)CN1Cc2ccccc2N(C2CCN([C@@H]3CC[C@@H]4CCCC[C@H]4C3)CC2)S1(=O)=O	253952097	XSGXITVXIZLDNN-SXWKCWPCSA-N	474.671	3.123	0	1	JGAF	
NS(=O)(=O)c1ccc(N2C(=O)/C(=C/c3coc4ccccc4c3=O)N=C2c2ccccc2)cc1	299866726	WLFDYQIISKOUGH-STZFKDTASA-N	471.494	3.275	0	1	JGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cccc(S(C)(=O)=O)c3)[nH]c2c1	586926274	NGBHCEWEOZYPLJ-UHFFFAOYSA-N	457.533	3.443	0	1	JGAF	
NC(=O)NCCC[C@H](N)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1	587260374	UWANTANWZLLWFA-AWEZNQCLSA-N	452.412	3.421	0	1	JGAF	
CC(C)(C)OC(=O)N1CC2(CNC(=O)C[C@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)C1	587341306	WASCKXVEMLGASV-QFQXNSOFSA-N	482.508	3.386	0	1	JGAF	
COC(=O)[C@@H]1CC[C@@]2(CN1C(=O)OCc1ccccc1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587436514	RYQZJJQBILOJAJ-WYEJZRMESA-N	451.475	3.156	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C	587869067	ABWRHLXTNVZOIX-HNNXBMFYSA-N	480.447	3.472	0	1	JGAF	
C[C@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1=O	653716315	DGWDNZHZPVHEAC-FDDCHVKYSA-N	495.382	3.083	0	1	JGAF	
Cc1cc(C)nc(-n2cc([C@]3(c4ccccn4)N[C@@H](C(=O)C(F)(F)F)Cc4ccccc43)nn2)n1	962765742	MZDWOLPFXXACLQ-JPYJTQIMSA-N	479.466	3.007	0	1	JGAF	
COCCOCCOCCOCC[C@@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963177319	CUPHYJACUANZMW-ROUUACIJSA-N	469.884	3.085	0	1	JGAF	
CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C(F)(F)F)nn3)c2)c2cnccc21	1772645259	KTDDNLUUIAQMDN-UHFFFAOYSA-N	457.416	3.492	0	1	JGAF	
COC(=O)c1ccccc1NC(=O)O[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4ccccc4)n3)CO[C@@H]12	2356432730	KFRBTBUSXZLTBG-YSFYHYPLSA-N	476.489	3.126	0	1	JGAF	
CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C	13516116	NXGZZULJXIPNGC-BZSNNMDCSA-N	485.503	3.063	0	1	JGAF	
COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)c3cnccn3)C[C@@H]1C(=O)N2	25202191	TWAJBFDNQVCQAP-HRAATJIYSA-N	491.935	3.161	0	1	JGAF	biogenic
C[C@@H]1NC(=O)N([C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O	27318854	XKRAXWBJKDBLFM-OLKYVRLBSA-N	499.677	3.431	0	1	JGAF	
COC(=O)[C@@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2[C@]1(OCCOC(C)=O)c1ccccc1	35064252	MSQTYHXFRRJCHE-LEAFIULHSA-N	489.524	3.413	0	1	JGAF	
CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	36066390	PEGONRXGSQLLDS-SCQWCBJKSA-N	465.594	3.332	0	1	JGAF	
COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4cccs4)c3F)cc12	72178640	OJFLETZRJFAKKU-UHFFFAOYSA-N	465.463	3.359	0	1	JGAF	
COc1cc(NC(=O)c2cn(Cc3ccccc3)c3ccc(O)nc3c2=O)cc(OC)c1OC	73141160	WDGVDRBYIAAVSA-UHFFFAOYSA-N	461.474	3.429	0	1	JGAF	
COc1cc2nc(N3CCN(c4ncccn4)CC3)nc(NCc3cccs3)c2cc1OC	82119617	NYNSACDWXMBJIY-UHFFFAOYSA-N	463.567	3.437	0	1	JGAF	
O=C(N[C@@H]1CCN(Cc2ccccc2)C1)[C@@H]1CN(CC2CC2)C[C@@H]1C(=O)NCc1cccc(Cl)c1	84670020	ACNAIGITXKGCML-UODIDJSMSA-N	495.067	3.305	0	1	JGAF	
COc1c2c(cc3oc(CO)c(Cc4ccc(NO)cc4)c(=O)c13)O[C@H]1[C@H]2CCC[C@@]1(C)O	85594464	PGQXBIPXKQBOKJ-CZCIIYHRSA-N	453.491	3.465	0	1	JGAF	biogenic,in-vitro
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccn2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O	95700531	BTBMSUPGGQQWRJ-NXMSCROESA-N	492.551	3.275	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)Cc1ccccn1	95728372	AGFVFFRRZABBNN-RLSLOFABSA-N	496.633	3.044	0	1	JGAF	
CC(=O)N1Cc2cc(C(=O)NCC(F)(F)F)nc(-c3cccc(-c4cncnc4)c3)c2[C@@H]1CCO	95794055	WERWPNYQCSUDSN-FQEVSTJZSA-N	485.466	3.283	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)NCC1CC1	95886526	LOOZGNFGCOROAR-FUMNGEBKSA-N	486.396	3.051	0	1	JGAF	
N=C(N)c1ccc(Oc2cc(C(=O)N[C@H]3CC[C@H](N)CC3)cc(Oc3ccc(C(=N)N)cc3)n2)cc1	103230527	OAZHYXQXEBQDCU-KDURUIRLSA-N	487.564	3.234	0	1	JGAF	
O=S(=O)(NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)[C@H]1CCNC1	114980931	RYAARGWQEZMYTP-LADGPHEKSA-N	490.069	3.309	0	1	JGAF	
Cc1ccc(CC2CCN(S(=O)(=O)C[C@H]3CC[C@H](N(C)c4ncnc5[nH]ccc45)CC3)CC2)nn1	117609419	STXOGHAIBYCRIJ-GRGXKFILSA-N	497.669	3.336	0	1	JGAF	
Cc1cc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)nn1C	145564408	AFGBGSMPEFFJOI-MOPGFXCFSA-N	484.564	3.141	0	1	JGAF	
CCC[C@@]1(C(=O)OC)N[C@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	169313565	PVKNRVDUDLZVDG-DVAKJLRASA-N	494.544	3.068	0	1	JGAF	
O=C(OC1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1)c1cccc(Cl)c1	202159024	OSSURFKZWKAQJE-QHCPKHFHSA-N	476.911	3.419	0	1	JGAF	
C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccccc2OC(F)(F)F)no1	221669159	LFBAMBIMRLLLJV-DMDPSCGWSA-N	480.403	3.304	0	1	JGAF	
COc1ccc(C(=O)Nc2cc(C(N)=O)ccc2NC(=O)c2ccc(-n3ccccc3=O)cc2)cc1	473117575	ZQQQVHIUIZTTCB-UHFFFAOYSA-N	482.496	3.450	0	1	JGAF	
COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3ccc(S(N)(=O)=O)cc3[nH]1)C(=O)OC2	586916235	XCNNDOTUMFFYEV-UUILKARUSA-N	471.535	3.025	0	1	JGAF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Cl)cnc(Cl)c2[nH]1	586937637	SFQVCMBZKPEGNB-LBPRGKRZSA-N	497.813	3.372	0	1	JGAF	
CCCOc1cc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cc1Br	586942711	ZUMQHGMQTULLSV-UHFFFAOYSA-N	482.356	3.364	0	1	JGAF	
COC(=O)c1ccc2[nH]c(-c3ccc(CNS(=O)(=O)c4ccc(C(C)=O)cc4)cc3)nc2n1	586944242	HSKGCPSXOUXCTB-UHFFFAOYSA-N	464.503	3.093	0	1	JGAF	
CCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	587762323	SLIKKOIMBFFKRU-NRKGENKXSA-N	457.340	3.359	0	1	JGAF	
COC(=O)C1=NN(c2ccc(OC)cc2)C(=O)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587765368	CFVADFIHSJPFJN-IPQOISQHSA-N	490.329	3.292	0	1	JGAF	
COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)N1CCOCC1	587766920	OWUMESDGYLZUHT-QKFKETGDSA-N	493.373	3.458	0	1	JGAF	
CCOC(=O)[C@H]1CC(=O)[C@H](C(=O)OCC)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587800426	WYBCGDAKVKXOSB-LDCAVPPVSA-N	470.335	3.039	0	1	JGAF	
COc1cc(OC)cc(C(=O)N(CCN2CCC(OCC(=O)O)CC2)c2ccc(C)cc2)c1	653842847	LKJXSJAFQZCJCM-UHFFFAOYSA-N	456.539	3.225	0	1	JGAF	
CCOC(=O)C[C@@]1(CNC(=O)OC(C)(C)C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962702675	SGHLQNABHKJYBH-YWZLYKJASA-N	478.439	3.117	0	1	JGAF	
CC(=O)O[C@@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3CC[C@@]2(C)[C@H]1C1=CC(=O)OC1	1857579596	ZEEYZPOVXZIYAU-ULFHMTSRSA-N	460.567	3.327	0	1	JGAF	
COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OCC(=O)N3CCCC3)c(OC)c2)cc1OC	1857649066	UZXYBTKUXCALMV-LEWJYISDSA-N	483.561	3.288	0	1	JGAF	
COc1cc2c(cc1OC)CN(CCCCn1cnc3cc(OC)c(OC)cc3c1=O)CC2	1857746330	ZRKKNCLJYJQENN-UHFFFAOYSA-N	453.539	3.269	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(=N)N)cc2)cc1	1857750724	NARNORNZVIFALG-HXUWFJFHSA-N	450.564	3.055	0	1	JGAF	
CC(C)[C@](O)([C@H](C)O)[C@@H]1C=C([C@@H]2[C@H](O)C[C@@H]3C4=CC[C@@H]5C[C@H](O)CC[C@@]5(C)C4=CC[C@@]32C)C(=O)O1	2356711507	BCQKZVCGNCPRHW-FQQFOSLKSA-N	486.649	3.437	0	1	JGAF	
O=c1[nH]c2cc3cc(OCCCS(=O)(=O)C4CCN(CCc5ccccc5)CC4)ccc3nc2[nH]1	3783592	GSCHSKBKJUMNII-UHFFFAOYSA-N	494.617	3.295	0	1	JGAF	
Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1	8599427	UWPJLZPWTZHGRJ-HSZRJFAPSA-N	463.559	3.408	0	1	JGAF	
COc1cccc([C@H]2N[C@](Cc3ccccc3)(C(=O)O)[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)c1	9598229	DUKINBXCJOFPDE-IDIXZGLXSA-N	474.488	3.351	0	1	JGAF	
CN(C(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccc(C(=N)NN)cc1)C1CCCC1	27185146	NIALXKZFAZNYPR-QHCPKHFHSA-N	479.606	3.049	0	1	JGAF	
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC=C[C@H]2C(=O)NCCCCC(=O)O)cc1	28342752	JMTOYASRPLKFQD-QFIPXVFZSA-N	478.549	3.320	0	1	JGAF	
O=C(O[C@@H]1CCOC1)N(Cc1ccccc1)CC(O)CN(Cc1ccccc1)C(=O)O[C@@H]1CCOC1	29550105	XQYXWHRZKVRCGT-JWQCQUIFSA-N	498.576	3.203	0	1	JGAF	
CN(c1ccccc1)c1cc(NCc2cccs2)c(S(=O)(=O)O)cc1S(N)(=O)=O	39298597	HQXULFUPRHKWHK-UHFFFAOYSA-N	453.567	3.022	0	1	JGAF	
CNC(=O)c1cn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2	64503956	VFFXQBYHOJUUOD-UHFFFAOYSA-N	459.598	3.171	0	1	JGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@@H](C(=O)OCCOCCN(C)C)C(C)C)cs1	82070396	KBWLDRDDIMEUOQ-HXUWFJFHSA-N	463.600	3.085	0	1	JGAF	
Cc1nc(N[C@H](C)c2ccccc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1	84690156	XHYDPADXYUCNJY-DPMXDKJQSA-N	492.605	3.144	0	1	JGAF	
N[C@@H](CC(=O)NC1(c2cccc(-c3ccncc3)c2)CCS(=O)(=O)CC1)Cc1ccccc1F	95562534	ZFXAUJOJAPHVOV-HSZRJFAPSA-N	481.593	3.368	0	1	JGAF	
COc1ccccc1NC(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@@H]1CO	95676871	XNNPHUWWMNRDCG-QIGHUWCUSA-N	493.604	3.373	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95689289	ZWIPCDYWVZDKTM-GGUMNFRJSA-N	488.629	3.493	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(Cl)c2)O1)NCc1cccc(F)c1	95885151	NKUSKURMHWVQDD-NEWJYFPISA-N	476.976	3.295	0	1	JGAF	
COc1cc([C@H]2CC[C@@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)ccn1	143812080	KTQOBGHRYHVWCO-OQIWPSSASA-N	490.526	3.366	0	1	JGAF	
CCCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	169293229	YNPPLIYNFYQQRC-AYIBJUMPSA-N	495.620	3.279	0	1	JGAF	
O=C(CCc1ccccc1)O[C@H]1C=C[C@H](n2ccc(=O)n(Cc3cc(F)cc(F)c3)c2=O)C1	169324095	YLRHZQFTXYIYSO-VXKWHMMOSA-N	452.457	3.382	0	1	JGAF	
COCC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C4CC4)n3)c2)c2cncnc21	169708046	RDPFLTKDDRWMSS-UHFFFAOYSA-N	473.537	3.151	0	1	JGAF	
Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC[C@@H](CCO)C3)cc2F)cn1	212140936	NGPBUTXOCPYEGL-INIZCTEOSA-N	456.543	3.315	0	1	JGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4c(Cl)cnc(Cl)c4[nH]3)c2c1)N1CCOCC1	586957268	VEECOVMTUQIURJ-UHFFFAOYSA-N	480.333	3.206	0	1	JGAF	
Cc1cc(Br)c(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1F	587137759	JZHGKVFKVWIISP-UHFFFAOYSA-N	461.335	3.190	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(CC)C(=O)c2cc(OC)c(OC)c(OC)c21	587476541	PTYKPFREAFIZSH-VWLOTQADSA-N	469.490	3.234	0	1	JGAF	
COc1cccc(-n2c(N)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(O)nc2=O)c1	587759978	NIUFWCUIJJCBHU-YPMLDQLKSA-N	475.318	3.054	0	1	JGAF	
COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCc1nnnn1C	587761823	WQQLETLQKVLCKL-YBTHPKLGSA-N	462.323	3.323	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3nc(O)c(S(C)(=O)=O)cc32)N1	587847127	GBLSIICXDPIPDI-APBUJDDRSA-N	455.349	3.206	0	1	JGAF	
CCOC(=O)C(C(=O)OCC)[C@]1(c2ccccc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962732008	VUXSWDBFLAQUNY-WZONZLPQSA-N	463.452	3.318	0	1	JGAF	
C[C@]1(c2ccc(OCCF)cc2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963700329	DFZRHXSUKZYGCR-VBOOUTDYSA-N	492.547	3.412	0	1	JGAF	
COC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(OCCN(C)C)cc1	1911585265	YGXDZVIEPJBYIX-UHFFFAOYSA-N	454.527	3.260	0	1	JGAF	
CC(C)C=CC(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C	2356511840	JATPORNSZHDYDX-YFNKSVMNSA-N	455.599	3.418	0	1	JGAF	
C[C@@H]1O[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]([C@@H](C)O)CC[C@@]43O)C2)C[C@H](O)[C@@H]1O	2356764810	OONXNTUZEDPBLV-FVNKPPOPSA-N	464.643	3.303	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)Cc2ccc(Cl)cc2Cl)cc1	61927229	VOWAMZOFQRGAGC-FQEVSTJZSA-N	455.363	3.340	0	3	JGAF	
CCOC(=O)C1(C(=O)OCC)Oc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2O1	599776	JYHIJPMNTUZEAY-BEFAXECRSA-N	477.941	3.188	0	1	JGAF	
CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c1	4153984	YTWWZDMMJYAIDJ-QXWFJRNPSA-N	465.550	3.313	0	1	JGAF	
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC[C@H]2C(=O)NCCCC(=O)O)cc1	28362939	QANNNUOCLQWQIR-NRFANRHFSA-N	466.538	3.154	0	1	JGAF	
Cc1c(C(=O)N[C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cnn1-c1ccccc1Cl	29485935	HNJZACILKLDXOW-IQMFZBJNSA-N	486.910	3.410	0	1	JGAF	
CCOC(=O)[C@@H]1ON2O[C@H](O[C@H]3CCCC3(c3ccccc3)c3ccccc3)C[C@H]3OC(=O)[C@@H]1[C@@H]32	31900185	HLZJVFBGLRFUNF-AMYLDRNJSA-N	479.529	3.292	0	1	JGAF	
O=C(c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O)N1C[C@@H]2CNC[C@H]2C1	59111237	LOKRPLAURQNSFQ-SFTDATJTSA-N	477.653	3.438	0	1	JGAF	
Cc1cc(C)nc(O[C@@H](C(=O)O)C(COC(=O)CCC(=O)O)(c2ccccc2)c2ccccc2)n1	72172046	VHOJBYUPGHICRN-QHCPKHFHSA-N	478.501	3.320	0	1	JGAF	
CNC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21	82171849	FJGMZGNXGKBPLU-OAQYLSRUSA-N	460.619	3.182	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccccn1)CC31CCN(C(=O)C2CCC2)CC1	95666579	DBSIRZLADVDUQO-HSZRJFAPSA-N	488.588	3.421	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@H](C)c3ccccc3)[C@@H]2N1Cc1ccncc1	95879913	WGTFUAVTYBCKIS-DFNDTALNSA-N	484.600	3.318	0	1	JGAF	
Cc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)O)O[C@H]2CO3)c1	95888518	YPRRDRZXIQTUHO-LMNJBCLMSA-N	453.495	3.494	0	1	JGAF	
O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@@H]1CO	95904886	JLBHWNUEZALAQX-RZUBCFFCSA-N	457.481	3.344	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CC)[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)[C@@H]1CO	100139614	NKRAZUYTTGYEKB-DZXDXVOZSA-N	475.633	3.346	0	1	JGAF	
CCOC(=O)[C@H](Cc1ccccc1)N1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1	103209444	AYKOMEHZHIOCJW-FQEVSTJZSA-N	487.988	3.382	0	1	JGAF	
C[C@H](CCC[C@](C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O)[C@@H]3O	118924751	WLAXYIXLDQTVJE-GLVAUQIUSA-N	452.676	3.498	0	1	JGAF	
C[C@H]1COCCN1c1nc(N2CCC(F)(F)CC2)nc2[nH]c(-c3ccnc4[nH]ccc34)nc12	146289383	OXNXROCMKAOQPG-ZDUSSCGKSA-N	454.485	3.357	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N[C@H](CN2CCCC2)c2ccccc2)cc1	253678155	OKHHPLNBYAOOBI-DNQXCXABSA-N	471.623	3.192	0	1	JGAF	
Cc1cn(C(=O)OC(C)(C)C)c(=O)n(Cc2ccc(OCCCN3CCCCC3)cc2)c1=O	299827602	PLPHKSRHAHHVJH-UHFFFAOYSA-N	457.571	3.405	0	1	JGAF	
C[C@]1(c2ccccc2)CC(=O)N(CC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1=O	473088688	PMWBKVQAXFBDRO-HSZRJFAPSA-N	460.361	3.359	0	1	JGAF	
CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)N1C[C@H]2ON=C(Br)[C@H]2C1	473154940	NFCDZRXLAYSBJJ-HRCADAONSA-N	452.349	3.078	0	1	JGAF	
COC(=O)[C@@]1(c2nc(N)sc2Br)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587613793	QEOWPNCTHUDFSP-HXPMCKFVSA-N	477.292	3.224	0	1	JGAF	
CCOC(=O)c1nnn(-c2c(C)[nH]c3c2c(Br)cc2n[nH]cc23)c1C(=O)OCC	587623166	MRPRTMMYDSJESR-UHFFFAOYSA-N	461.276	3.049	0	1	JGAF	
COCC[C@@]1(c2ccc(F)cc2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963688841	WUXBNGIQDOZZIA-VBOOUTDYSA-N	492.547	3.138	0	1	JGAF	
C[C@H]1CN(c2nc(N3CCOCC3)c3sc([C@H](O)Cc4ccccc4)cc3n2)C[C@@H](C)O1	1772576862	XAYXXVZBHMBMOW-FUHIMQAGSA-N	454.596	3.418	0	1	JGAF	
COc1ccc(-n2nc(C3=NCCCN3)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1	1772650280	WVEQTKSXOFANEO-UHFFFAOYSA-N	498.587	3.341	0	1	JGAF	
COc1ccc(Cn2nc(C)cc2Nc2cc(O)cc(O)c2C(=O)N2Cc3c[nH]nc3C2)cc1	1857552220	PKJZRNPLOBZLOL-UHFFFAOYSA-N	460.494	3.282	0	1	JGAF	
C[C@H](C(=O)NCc1cccs1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@H](C)[C@H]2[C@H]1O	2356320994	FATIOIGKGMXGLD-MGJUIUIKSA-N	470.639	3.412	0	1	JGAF	
C[C@@H]1C[C@@]23C[C@@H]4C(C)(C)[C@@]5(C[C@@]4(CN2C1=O)N(C)C3=O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2	2356717347	PNRZRLCKLQMXGH-KLALDIKJSA-N	491.588	3.208	0	1	JGAF	
COC(=O)[C@@H]1CC2=C(CN1Cc1ccc(NC(C)=O)cc1)N(Cc1ccc(Cl)cc1)[CH]N2	2356870922	VYNIZHKYAWKOFF-QFIPXVFZSA-N	453.950	3.482	0	1	JGAF	
O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2nccc3sccc23)CC1	1551141	LIODOFLHMDNDLV-UHFFFAOYSA-N	456.593	3.043	0	1	JGAF	
C[C@H]1N(C(=O)c2ccc(OC(F)(F)F)cc2)CC(=O)O[C@@]1(Cn1cncn1)c1ccc(F)cc1F	27306032	UTADZSXWEHTAEH-LRTDBIEQSA-N	496.392	3.438	0	1	JGAF	
CC(=O)O[C@H]1C[C@@H](C(=O)NC2CC2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O	28526892	HUQGTFWUSCBZGA-BYDLNXCSSA-N	457.523	3.106	0	1	JGAF	
C[C@H](NC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1)c1ccccc1	29470685	XEXSEVKNWZBLNW-JTHBVZDNSA-N	464.562	3.351	0	1	JGAF	
O=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCC(=O)N1C(=O)C1CCCCC1	40917569	JGNODSWDHKLXIU-QHCPKHFHSA-N	489.060	3.456	0	1	JGAF	in-vitro
O[C@](CN(Cc1cn(C2CCCCC2)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F	64403857	OFIDIDHUMSTGOI-HSZRJFAPSA-N	457.529	3.205	0	1	JGAF	
O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1ccccc1	66077980	ZSHWMAHJZIDZDV-UHFFFAOYSA-N	494.617	3.206	0	1	JGAF	
O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Oc1ccccc1-c1ccccc1	73225056	AMXKQYCJPMKHTD-UHFFFAOYSA-N	454.523	3.405	0	1	JGAF	
COc1cc2nc(N3CCC[C@@H](CO)C3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC	82119715	OPCBDJXPPRNZEY-MRXNPFEDSA-N	452.511	3.197	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)Cc2ccccc2OC)C1	82199442	RQZJIZHYCLFPTK-RPBOFIJWSA-N	498.620	3.400	0	1	JGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C(C)C	82236792	ZOQRALXIWGCVAT-VXKWHMMOSA-N	493.048	3.012	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@@H](N2CCCC2=O)CC3)c1	88261057	QRQNFGXMKCGVEU-ZEQRLZLVSA-N	478.618	3.162	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccn1	95709113	DMVKAYHWAUNMSU-KHCICDEESA-N	474.561	3.136	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc1ccccc1)O2	95715810	XOQAGRGUPRAFCB-LZYJUXAGSA-N	451.567	3.036	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3c(F)cccc3F)O[C@@H]1CO2	95867431	ZCJNFFKPXCXPFA-MFMILTCTSA-N	473.476	3.333	0	1	JGAF	
CCC(=O)N1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1nccs1	95879680	PQWOGEBWPLKEPI-PGFGRHECSA-N	490.585	3.014	0	1	JGAF	
CCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@@H]2[C@H](CO)O1	95899842	HBXIWMAFECUACR-NROSNUSPSA-N	469.538	3.250	0	1	JGAF	
N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCCN32)cc1	96940474	GHLPNRZUWKNGPQ-GZMKSWLHSA-N	476.474	3.155	0	1	JGAF	
C[C@@H](C(=O)NCc1cc(C(C)(C)C)nn1-c1ccccn1)c1ccc(CNS(C)(=O)=O)c(F)c1	113487652	GAQKKXSOZACJEQ-MRXNPFEDSA-N	487.601	3.173	0	1	JGAF	
C[C@H](NC(=O)CO)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc(S(C)(=O)=O)cc1	114020988	WWWKKFOVJNHTTL-LMKMVOKYSA-N	497.548	3.185	0	1	JGAF	
CN1CCN(c2cccc(Nc3nc4c(NCc5ccccc5S(C)(=O)=O)cccn4n3)c2)CC1	148182912	HJNUCQAIWCULOY-UHFFFAOYSA-N	491.621	3.240	0	1	JGAF	
CC(C)[C@@H]1CC(=O)N[C@@H](n2nc(C3CC3)cc2NC(=O)COc2cccc3c2OC(C)(C)C3)N1	209247642	HLWQLPKABLUSIP-XDHUDOTRSA-N	467.570	3.082	0	1	JGAF	
Cc1cnc(Nc2ccc(-n3ccnc3)cc2)nc1-c1cc2c(o1)CCN(S(C)(=O)=O)C2	209400916	UQOIMFOJVVMKJH-UHFFFAOYSA-N	450.524	3.292	0	1	JGAF	
O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC[C@@H]2CC[C@H]3[C@@H](C2)C3(F)F)cc1F	216265182	FMYQPHFDUVYTAS-OAUYIBNBSA-N	458.502	3.444	0	1	JGAF	
C[C@@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(=N)[nH]c3)nc2NC2CC2)nc1)C(F)(F)F	473136325	PXOBWRSOEJFIBJ-HXUWFJFHSA-N	479.484	3.128	0	1	JGAF	
CCN1C(=O)c2cc(OC)cc(OC)c2[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O	587763465	ZJBAZZWBCJAMIH-KPWVOAKYSA-N	477.330	3.386	0	1	JGAF	
CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(O)c4nccnc34)cc2)CC1	653761922	VGAROGVBHXILLP-UHFFFAOYSA-N	484.578	3.149	0	1	JGAF	
COc1ccc2c(c1)[C@]1(C=CN2CC(=O)O)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963138848	IHAFLMYJWQVDGI-UZUQRXQVSA-N	487.534	3.060	0	1	JGAF	
C[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C(F)(F)F)n3)c2)c2cncc(F)c21	1772643733	ZTYDFTUPXZZYMQ-LBPRGKRZSA-N	490.417	3.209	0	1	JGAF	
O=C(Nc1nc2ccc(C3=NCCN3)cc2[nH]1)c1sc2cc(C3=NCCN3)ccc2c1Cl	1857537729	ZKBNYZMNLMPBKO-UHFFFAOYSA-N	463.954	3.383	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1CC(=O)Nc1ccc(C(C)(C)O)cn1	1857551453	SXLPFWZYLILNEJ-UHFFFAOYSA-N	472.549	3.134	0	1	JGAF	
Cn1ncc(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2)c1C(F)(F)F	1857560116	RIBBJXLGHMWKMS-UHFFFAOYSA-N	455.444	3.255	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)C(=C(O)OCC)[C@@H]1C(=O)OCC(=O)N1CCCC[C@H]1CC	1857622304	NEYCXMCONNGZAL-UZLBHIALSA-N	450.532	3.055	0	1	JGAF	
CC(=O)N1CCN(C(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNC(=O)c3cccc(F)c3)C=C2C)CC1	2356310988	ZEQVRXCROVOJQJ-WPFOTENUSA-N	457.590	3.491	0	1	JGAF	
COc1cc([C@@H]2Oc3ccc(C=CC(=O)NCCc4ccc(O)cc4)cc3O[C@H]2CO)ccc1O	2356429390	SUSRJKSSWXDFKP-BDYUSTAISA-N	477.513	3.352	0	1	JGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](O)[C@H]2C[C@@H]3[C@@H]4CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O	2356669493	FCPCHIJLKNEVQH-XXFFOVCESA-N	488.577	3.062	0	1	JGAF	
CCOC(=O)C1=CC(=CCN2C=CNC2)c2c(cc3c(c2OC)[C@@H]2CCC[C@@](C)(O)[C@@H]2O3)O1	2356852332	QPKYCDJZUKTYKA-CDSRXRBVSA-N	454.523	3.031	0	1	JGAF	
O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CCCN(c2nnc(-n3cccc3)s2)C1	6578002	XUSUDJFSKNZGCV-FQEVSTJZSA-N	450.612	3.326	0	3	JGAF	
CC[C@@H](c1nnnn1CCOC)N(Cc1cc2c(C)cc(C)cc2nc1O)C[C@H]1CCCO1	253916662	ZXHQXEOCQHRWJK-KNQAVFIVSA-N	454.575	3.322	0	3	JGAF	
Cc1c(C(=O)N2CCC3(CC2)OCCO3)sc2ncnc(N3CCN(c4ccccc4)CC3)c12	2931426	SFLNFQOWGVXMMU-UHFFFAOYSA-N	479.606	3.305	0	1	JGAF	
COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1	4296917	PRLGDOUVYWFCBU-KAGYGMCKSA-N	471.941	3.234	0	1	JGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN(C)C)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	13827875	PHFBMXIUJZFCBY-HRULMYSOSA-N	455.507	3.108	0	1	JGAF	
CCCNc1cnc2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(CCC)CCC	34073250	HODMEEMQMYLKEW-FQEVSTJZSA-N	452.603	3.448	0	1	JGAF	
CC(C)(CNC(=O)[C@H]1CCCO1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1	64573665	KMDJBICPSGCNQO-LJQANCHMSA-N	459.543	3.103	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2F)N(C(=O)CN(C)C(=O)c2ccccc2)C1	82198693	RJBGOGWJIPLIEL-JTHBVZDNSA-N	469.557	3.000	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2OC[C@H](C)NC[C@@H]1C	95566555	SLXXNDOTBOUXJA-PBPSECFOSA-N	484.553	3.153	0	1	JGAF	
O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)c1cc(Cl)cc(Cl)c1	95675206	DOQFJJOYHUUDAI-HOJAQTOUSA-N	487.405	3.000	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95680601	AIQFTOWLBKOXQO-WOGXIUBCSA-N	485.556	3.431	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)c1cccnc1	95725997	LYKFDIUJRNHLAT-JXQFQVJHSA-N	499.633	3.190	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N2C)O1	95888338	SHGFIOKHKRZEHN-JCTONOIOSA-N	479.577	3.165	0	1	JGAF	
C[C@@H]1C[C@]2(C)CC(=O)[C@@H]1[C@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12	101177875	WDWXQJUJLWRBDX-ADOCHCGOSA-N	474.001	3.020	0	1	JGAF	
O=C(O)CCc1c(C(=O)O)[nH]c2cc(I)cc(I)c12	103297403	OCCBADIMQRAHFL-UHFFFAOYSA-N	485.015	3.093	0	1	JGAF	
O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(-c3ccc(N4CCCCC4)nc3)ccc1-2	142958325	JACDZXYQWMDVHD-QFIPXVFZSA-N	474.561	3.313	0	1	JGAF	
Cc1cc(C)cc(S(=O)(=O)N2CCc3ccc(C(=O)Nc4nc(CC(=O)O)cs4)cc32)c1	148228861	OCMFYZZWDUYVDZ-UHFFFAOYSA-N	471.560	3.391	0	1	JGAF	
N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/COc3cccc(c3)C(=O)N2)CC1	205108807	YALCWNGAVUSSRY-ZGTHZTNPSA-N	451.910	3.181	0	1	JGAF	
C[C@@H](NC(=O)c1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	207686942	OXMOOJYZUSQLNA-FQRUVTKNSA-N	482.584	3.373	0	1	JGAF	in-vitro
COc1ccc(CCN2c3nc(N4C[C@@H]5CC[C@H](C4)O5)cc(=O)n3CC[C@H]2C(F)(F)F)cc1	210839466	DOKJFZKVTXYASC-OTWHNJEPSA-N	464.488	3.003	0	1	JGAF	
C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2cccc(OC(F)F)c2)no1	221669830	ZTGPIJZQTRQNGI-MISXGVKJSA-N	462.413	3.007	0	1	JGAF	
CCCOC(=O)[C@H]1[C@H]2C(=O)C[C@@H](c3ccc(OCC(=O)O)cc32)[C@H]1C(=O)OCC[Si](C)(C)C	253688271	NPMSMFQXVINOFH-UPZYVNNASA-N	476.598	3.371	0	1	JGAF	
Cn1ncc2c1[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)[C@H]1[C@H]3C[C@H]4C[C@@]1(C2)C[C@@]4(C)O3	253761654	YQFJLFIRBMHTJS-FEHRPJKCSA-N	481.549	3.336	0	1	JGAF	
C[C@@H]1OC(=O)c2c(O)cc(NCc3ccccc3)cc2C=CC[C@H](O)[C@H](O)C(=O)C=C[C@H]1C	253782961	VJNXZGWDKPVJJI-MABITJRSSA-N	451.519	3.450	0	1	JGAF	
[C-]#[N+]c1ccc(C(=O)Nc2cccc([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)nc1	261092553	DSGIWSNNBLTVRA-NPMXOYFQSA-N	474.525	3.207	0	1	JGAF	
Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1	586941273	RPUSJWYCWXUEIG-SREVYHEPSA-N	450.314	3.422	0	1	JGAF	
Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4c(O)nc(N)nc4[nH]3)cc2)c(C)c1C	586950154	ASAJVZYARPIXII-UHFFFAOYSA-N	452.540	3.651	0	1	JGAF	
COC(=O)c1cc(Br)c2[nH]c(CNS(=O)(=O)c3ccc(F)c(F)c3F)nc2c1	587134933	WTVBJZODZLDAAV-UHFFFAOYSA-N	478.246	3.008	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c2c1	587194932	ZYTQWQYTLBADQS-QGZVFWFLSA-N	453.609	3.111	0	1	JGAF	
CS(=O)(=O)Nc1ccc(C(=O)NCc2ccc(I)cc2Cl)cc1	621478500	WKYPBOLSGMBBFS-UHFFFAOYSA-N	464.712	3.246	0	1	JGAF	
CCN(CC)c1ccc2cc(C(=O)NC[C@](O)(Cn3ccnc3)c3ccc(F)cc3F)c(=O)oc2c1	1857595007	AMBTYCRGILFXLR-SANMLTNESA-N	496.514	3.432	0	1	JGAF	
CC(C)C[C@@H](O)c1c(Oc2cccc(OC(F)(F)F)c2)cnc2c1c(=O)n(CCCO)c(=O)n2C	1857600820	AJESVGRAHQIBTH-MRXNPFEDSA-N	497.470	3.248	0	1	JGAF	
COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](O)[C@H]1[C@](C)(COC(C)=O)CCC[C@]21C	1857633254	UOVIEUJCLCESDP-XLHGUTKUSA-N	462.539	3.007	0	1	JGAF	
CC(=O)OC[C@@]12[C@H]3CCC4=C5[C@H](CC4)[C@H](C(=O)O)C[C@]51[C@H]1[C@H](C[C@H]2OC(C)=O)[C@H](C)CN1C3	2356537136	ZBDUJRQYZDELNS-VVUGRMAOSA-N	457.567	3.029	0	1	JGAF	
Cc1cc2cc3c(c(O)c2c(O)n1)-c1c2c(c4oc5c(c(=O)c4c1O)[C@H](O)CC[C@@H]5O)OCO[C@H]2C3	2356619274	ZAFCJCOJXXHALN-AGIUHOORSA-N	491.452	3.258	0	1	JGAF	
COc1ccc(C(=O)NC[C@@H]2O[C@H](Cc3cc(COc4ccccc4)on3)CC[C@@H]2O)cc1	2356638426	CGGDAYLSBMMFFD-XWGVYQGASA-N	452.507	3.143	0	1	JGAF	
Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(CC(=O)NC(C)(C)C)c2cccc(C)c2C)cc1	12472759	YGLWURAPVMWHNZ-MGBGTMOVSA-N	471.623	3.247	0	3	JGAF	
CC[C@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	4034532	VGVBIXXFDSOSQR-QADJHYCYSA-N	495.620	3.278	0	1	JGAF	
O=C(N[C@@H](CCC(=O)N1CCC2(CC1)CCN(c1ccncc1)C2)C(=O)O)OCc1ccccc1	13440615	GRRXZYXWSPNQQD-QFIPXVFZSA-N	480.565	3.060	0	1	JGAF	
CC[C@@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3cccc(F)c3)c(=O)[nH]c2c1	28640737	BTRRUKAWLHIOMQ-OAQYLSRUSA-N	466.557	3.262	0	1	JGAF	
CCCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C(=N)N)s2)C(=O)N(C)C2CCCC2)cc1	29408942	NOQGDMXLBYPABF-FQEVSTJZSA-N	476.668	3.275	0	1	JGAF	
O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)c(F)c(F)c2o1	36351828	BAEPBBKPHWMBDC-UHFFFAOYSA-N	460.408	3.333	0	1	JGAF	
Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	36480236	PRUBEBCKVHQBST-JTHBVZDNSA-N	469.563	3.465	0	1	JGAF	
Cc1cc(CNC(=O)c2cc(-c3ccc(N4CCOCC4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O	40891654	HQQOFEIOQWARCX-UHFFFAOYSA-N	492.576	3.404	0	1	JGAF	
Cc1ccc(CN2C(=O)[C@@H]3CS[C@]4(C(=O)Nc5ccc(Br)cc54)N3C2=O)cc1	66252432	HBHHWDDPUNJERQ-OXJNMPFZSA-N	458.337	3.442	0	1	JGAF	
NCCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1	82086008	BVONUQFQPZUYCP-SFHVURJKSA-N	459.955	3.281	0	1	JGAF	
Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1ccncc1)O2	95708948	ITUSFDYBSKXPKS-UMEGOILYSA-N	488.588	3.444	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C	95864721	SZRRAHWFAJRXLY-BSRJHKFKSA-N	488.629	3.349	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccc(Cl)cc1	95887804	VYCGBAYEGCCJIH-JSRBNTPPSA-N	494.966	3.434	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F	95899580	WRVZUMDIINZFIJ-VYSJYUFSSA-N	486.515	3.404	0	1	JGAF	
O=C(CO)[C@H](CCc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1	103270958	MFNAFWNHZNRPJR-UIOOFZCWSA-N	486.568	3.429	0	1	JGAF	
CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2SCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	169334779	URXQHSAYAAUXTD-VNHVOUQCSA-N	485.572	3.033	0	1	JGAF	
COC1CN(c2cc(C3CCN(C4COC4)CC3)cc(-c3cnc(N)c(C(F)(F)F)c3)n2)C1	221270062	YXHFEJKPGHQXIA-UHFFFAOYSA-N	463.504	3.158	0	1	JGAF	
COC(=O)CCC(=O)O[C@H](C)C[C@@H]1CC[C@H]([C@H](C)Cn2cc(-c3cccc(NC(C)=O)c3)nn2)O1	253920527	DSFDJNCRHRERNO-ITZJAJSESA-N	486.569	3.362	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2cccnc2SC)C1	299881111	NKSVOVVTNGJQPZ-HLAWJBBLSA-N	457.596	3.053	0	1	JGAF	
O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cc4c(cc3[nH]2)OCCO4)c1	586951743	XMCXRYCKJDLBGT-UHFFFAOYSA-N	450.314	3.204	0	1	JGAF	
C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c(O)nc(S)nc3[nH]2)C[C@@H](C)O1	586969018	FRJJLZMPSUVMIA-PHIMTYICSA-N	455.569	3.196	0	1	JGAF	
CC(=O)N1CCCN(C(=O)COc2ccccc2)CCN(c2ncccn2)Cc2ccccc21	618017323	OINPUZPQVYQBAL-UHFFFAOYSA-N	459.550	3.147	0	1	JGAF	
COc1ccc([C@H]2C(=O)Oc3cc(OC)ccc3[C@@]23NCCc2ccc(C(=O)N(C)C)cc23)cc1	962922792	HQUBSMYHSMXYAL-LSYYVWMOSA-N	472.541	3.498	0	1	JGAF	
C[C@H](NS(=O)(=O)c1ccc([C@@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1)C(=O)O	962961416	RTKRADCYAIZFRG-XOBRGWDASA-N	498.523	3.198	0	1	JGAF	
Cc1cccnc1[C@@]1(c2cc(Cl)cc(Cl)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963217431	GBGHJUQBPMVVES-JXQFQVJHSA-N	482.371	3.470	0	1	JGAF	
COc1ccc([C@](O)(CN[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)C(F)(F)F)cn1	1772575031	DFESDSVHRKLBHR-MFLXSWDHSA-N	475.475	3.075	0	1	JGAF	
O=C(O)CCN(Cc1ccc(C(=O)O)c(C(=O)O)c1)Cc1ccc(C(=O)O)cc1C(F)(F)F	1772593292	BUURGOFPAGIQRR-UHFFFAOYSA-N	469.368	3.277	0	1	JGAF	
O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1ccc(F)cc1)C2	1857562646	PJGPTGREQGXGBH-HSZRJFAPSA-N	493.604	3.235	0	1	JGAF	
Cc1cnc(NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@H]4CCCC[C@H]4C)CC3)s2)nc1	1857572111	IUXMLJCZQUGCQV-XLIONFOSSA-N	495.657	3.346	0	1	JGAF	
COC(=O)C=CCC=CC[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C=C[C@H](O)COc1cccc(C(F)(F)F)c1	2356430248	REFZGTXXBBUTMJ-RXZUFOQRSA-N	470.484	3.425	0	1	JGAF	
CO[C@@H]1C=C[C@]2(C(=O)[C@@H](CCc3ccc(O)cc3)Cc3cc4c(cc32)OCO4)[C@H](N(C)C=O)C1	2356442240	UHEVSAVWQDYEQH-FGRGSWCQSA-N	463.530	3.165	0	1	JGAF	
COc1ccc(N2C(=S)N(Cc3ccc(-c4ccccn4)cc3)[C@H]3[C@@H]2[C@@H]2C[C@@H](O)[C@@H]3OC2=O)cc1	2356833427	KFXQLXNHYFWWGH-JQZXIOIQSA-N	487.581	3.408	0	1	JGAF	
Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)Cc2ccc(Cl)cc2Cl)c1	61928942	AKCBTZNXAXCXEP-FQEVSTJZSA-N	473.353	3.480	0	3	JGAF	
O=C(C1CCCCC1)N1CCC(c2nc3n(Cc4ccccc4Cl)[nH]nc-3c(=O)n2)CC1	100448763	VPWKYELYWUBCSM-UHFFFAOYSA-N	454.962	3.454	0	3	JGAF	
Cc1c(NC(=O)C2=CNN3C2=N[C@@H](c2ccco2)C[C@@H]3C(F)(F)F)c(=O)n(-c2ccccc2)n1C	104035858	DMILWTZJKNSKOG-SJLPKXTDSA-N	486.454	3.194	0	3	JGAF	
CNC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	756345	SIFVCXVCERVXSF-QHCPKHFHSA-N	480.609	3.192	0	1	JGAF	
COc1ccc(CNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)c(OC)c1	788454	JNWWWPSOABDFJA-VXKWHMMOSA-N	464.518	3.413	0	1	JGAF	
O=C(N[C@H]1CCN2C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1)c1ccnc(Cl)c1	3840307	SATJHTYJJFQNRT-WFASDCNBSA-N	468.819	3.363	0	1	JGAF	biogenic
Cc1ccc(S(=O)(=O)NN[C@@H]2Oc3cc4c(cc3[C@H](c3ccccc3O)[C@H]2C)OCO4)cc1	16958625	PLWJNYSOUXYBJD-ZNZBMKLDSA-N	468.531	3.399	0	1	JGAF	
CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(N4CCC(CO)CC4)nc3c2)n1	27527126	VKMOGNPQHSWHPT-GQCTYLIASA-N	482.606	3.366	0	1	JGAF	
CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncc(C(=O)O)c(C(F)(F)F)n3)nc12	40879714	UJQKNBFBUSXTSO-CMPLNLGQSA-N	479.463	3.490	0	1	JGAF	
C[C@@H]1CNc2c(NC(=O)CCc3cccnc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21	82212600	OZQPQYHAOTZXBZ-CYBMUJFWSA-N	474.348	3.318	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccccn1	95714190	FRNUUBVOTSLYJL-AXHZCLLHSA-N	499.633	3.190	0	1	JGAF	
COc1ccc(NC(=O)Nc2cccc3c2O[C@@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C3=O)cc1	95847959	RMUSSKPHVHOYNI-JKSBSHDWSA-N	470.570	3.121	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1)CC31CCN(S(C)(=O)=O)CC1	95865823	RCGQMNSSYCFBTR-HSZRJFAPSA-N	483.634	3.029	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H]2O[C@H](CC(=O)NC3CCC3)CC[C@H]21	95888125	AETYEVHWGDWMER-XKCSPQBFSA-N	484.597	3.190	0	1	JGAF	
Cc1c(C(=O)[C@H]2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccn2)cnn1-c1ccccc1	100270695	IAKDJAAWLQFXMV-XZOQPEGZSA-N	451.486	3.122	0	1	JGAF	
O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2c[nH]ccc-2n1	100935004	XLSFOJRQQXHIGD-UHFFFAOYSA-N	460.968	3.416	0	1	JGAF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3cccnc3)CC2)C1	101441540	BAZCORFCZVDJNX-NBEIKUQISA-N	460.500	3.357	0	1	JGAF	
CNc1cnc(-c2nc(=O)n(CC[C@@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1	103131339	ZGQOYORTUCLRJE-INIZCTEOSA-N	472.509	3.006	0	1	JGAF	
CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)c1	118711860	ISYFLWSBNQEAPX-UHFFFAOYSA-N	458.444	3.479	0	1	JGAF	
Cc1cccnc1-c1cc(N2CCC(C(=O)NC3CCS(=O)(=O)CC3)CC2)ncc1Cl	146851903	IUHYBMFBDAXHME-UHFFFAOYSA-N	463.003	3.015	0	1	JGAF	
COC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@H](c4ncc(-c5ccn(C)c(=O)c5)cn4)C1)[C@@H](C3)C2	147578050	UHDSCLOMXJMJPL-ZRWBOWHZSA-N	492.576	3.136	0	1	JGAF	
COCCNc1ncc(-c2ccnc(Nc3ccc(NC4CCN(C)CC4)nc3)n2)cc1C#N	221216541	BMQDOYCYMGZPQX-UHFFFAOYSA-N	459.558	3.113	0	1	JGAF	
CNS(=O)(=O)c1cc(-c2nc3cc(-c4nnc(-c5ccc(OC)cc5)o4)ccc3[nH]2)n(C)c1	586947503	PUZQRIJGNVOYQX-UHFFFAOYSA-N	464.507	3.202	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc(-c3ccc(OCC(=O)NC(C)C)c(OC)c3)[nH]c2c1	587218308	IORRXJJZOAOEOV-UHFFFAOYSA-N	474.583	3.220	0	1	JGAF	
CCOc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(Br)c1OCC(N)=O	587413775	QCWHCLAPAFCCOJ-ZUOKHONESA-N	462.296	3.209	0	1	JGAF	
C[C@H](N1CCN(CCO)CC1)[C@]1(c2cccs2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587616290	ZVXLANTWAOQPGN-YPAAYVHUSA-N	480.586	3.309	0	1	JGAF	
COc1ccc(S(=O)(=O)NCCc2ccc(F)c3ccccc23)cc1N1CCN(C)CC1	653727919	OGSZHERPHIAUIR-UHFFFAOYSA-N	457.571	3.260	0	1	JGAF	
Cn1cccc1CN1CCc2sccc2[C@@]1(C)C1=C2C(=O)N(c3ccccc3)C(=O)[C@@H]2ON1	962399436	PTGFXCUPMJHGIV-BWKNWUBXSA-N	460.559	3.091	0	1	JGAF	
Cc1ccc([C@H]2CN(c3ccc(C(F)(F)F)nn3)CCN2C(=O)C2CCS(=O)(=O)CC2)s1	1772628261	VIUXWLLDBJZMRC-OAHLLOKOSA-N	488.557	3.080	0	1	JGAF	
CC(=O)OCCCCCCCCCCCCCCCCNC(=S)N1C[C@@H](O)[C@H](O)[C@H]1CO	1772629866	VFFKFXDQHPLRHS-DNVJHFABSA-N	474.708	3.284	0	1	JGAF	
Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@](=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl	1857577333	WIUMILLPQQTERU-LHEBDHONSA-N	483.373	3.449	0	1	JGAF	
CCN1CCN(c2ccc(Nc3[nH]c(=NCCCCN)nc4c3ncn4C3CCCC3)cc2)CC1	1857641973	LLSCMBBLLMNYFT-UHFFFAOYSA-N	477.661	3.400	0	1	JGAF	
CC(=O)O[C@@H]1C[C@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@]2(CO)[C@H](O)CC[C@@](C)(C3CCCCC3)[C@@H]12	2356371027	WDCIDBGEIFXLRL-ZQEWLFNASA-N	478.626	3.289	0	1	JGAF	
C[C@]12CC[C@@H](OC(=O)Nc3ccccc3)[C@](C)(CO)[C@H]1CC[C@@H](O)[C@H]2CC(=O)N1CCOCC1	2356761537	NJBYXQCXAWUUBT-VWMLIPJHSA-N	474.598	3.038	0	1	JGAF	
C[C@@H](CCC(=O)N1CCOCC1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356770498	XFIUNRVUFRRWGB-JLDLSKPHSA-N	477.686	3.223	0	1	JGAF	
CC1CCN(C(=O)[C@H](CCCNc2ncccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1	3807344	ZYJKUCRTVPIMSK-QHCPKHFHSA-N	481.622	3.428	0	1	JGAF	
CC1=C(C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23[C@H](/C=C/C[C@H](C)C[C@](C)(O)/C=C\[C@H]3O)[C@@H]1O	13431090	UMHVFKLUODBPSC-IOBSEUTJSA-N	451.607	3.311	0	1	JGAF	in-man
CCCc1nc(-n2cccc2C(=O)O)c(C(N)=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	13832360	SFSBJTOJWSNIQW-UHFFFAOYSA-N	496.531	3.319	0	1	JGAF	
CC(=O)OC[C@]12[C@@H](CC[C@@H](OC(C)=O)[C@@]13CO3)[C@@](C)(CC(=O)c1ccoc1)[C@@H](C)C[C@H]2OC(C)=O	14968869	CVFXRIQWGFALJL-WXLKXDOFSA-N	490.549	3.490	0	1	JGAF	biogenic
COC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CC(=O)c1ccc(Cl)cc1	27563321	FZCHBIJTOPJSHY-WETUNUDXSA-N	450.959	3.477	0	1	JGAF	
O=C1CC[C@@](CCN2CC(N3CCNCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1	27624131	LISBQSVNZGTROM-DEOSSOPVSA-N	465.469	3.243	0	1	JGAF	
Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCc2ccccc2)[nH]c2ccccc2c1=O	28979732	GTWQVINVJBGZNG-DEOSSOPVSA-N	481.552	3.106	0	1	JGAF	
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2cnnc2)c1	40411284	HZRLXFQWJIMSCI-CQSZACIVSA-N	469.464	3.325	0	1	JGAF	
O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1	82196772	UQCYKSNTUOOTKB-CCDWMCETSA-N	476.573	3.232	0	1	JGAF	
NS(=O)(=O)c1ccc(Nc2nccc(-c3nn(Cc4cccnc4)c4ccccc34)n2)cc1	84733060	NXXCZSSBACNPLO-UHFFFAOYSA-N	457.519	3.328	0	1	JGAF	
NCCC[C@H](N[C@@H](CNC(=O)NCc1ccccc1)Cc1ccccc1)C(=O)NCc1ccccc1	95566025	FOIGWEJVAIVFLX-SXOMAYOGSA-N	487.648	3.111	0	1	JGAF	
CC(=O)N(C)C[C@H]1Oc2cc(/C=C/c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95728695	QNVRAWFFTMOXEL-ASXAVAMKSA-N	472.607	3.104	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCOCC2)Oc2ncc(-c3cccc(F)c3)cc2C1=O	95731257	IPGCYDACBMVSLM-WYEJZRMESA-N	485.600	3.466	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCOCC2)[C@H](CO)N3)c1	95877876	MQTHPSMBBORNSM-IEZKXTBUSA-N	463.578	3.158	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]21	95889084	ZHLZLPNOKHOQLT-JCTONOIOSA-N	495.551	3.375	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCc3cccc(F)c3)CC[C@H]21	95889334	AIJCDTFJRLMPMH-KIFXHHALSA-N	495.551	3.261	0	1	JGAF	
Cc1nnc(C)n1[C@H]1C[C@@H]2CN(CC[C@H](NC(=O)[C@H]3CCOC3)c3cccc(F)c3)C[C@@H]2C1	101330444	FPQLFTVJQPJHLM-OSGAQNHASA-N	455.578	3.201	0	1	JGAF	
Cc1ccccc1[C@@H]1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O	103283059	CXUUXQDGDPVDKN-JOCHJYFZSA-N	450.516	3.035	0	1	JGAF	
C[C@H]1CCCN(C(=O)[C@@H](CCn2cccc2C#N)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)C1	115174980	STJFVBFBEPDAGK-IFXJQAMLSA-N	498.436	3.244	0	1	JGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(F)cc3)CC2)C1	118809419	AADHVPUFTNZHCH-UHFFFAOYSA-N	484.539	3.190	0	1	JGAF	
CC1=C(C(=O)Nc2ccon2)[C@H](c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1	139371250	ZNYWPNZSBIAKOL-QGZVFWFLSA-N	452.862	3.228	0	1	JGAF	
CCN[C@H]1CCc2ccc(CNS(=O)(=O)c3cn(C)cn3)cc2[C@@H]1Cc1ccc(F)cc1	142599012	ACNWCFDXVXOFLC-GOTSBHOMSA-N	456.587	3.288	0	1	JGAF	
O=C(O)CCC/C=C/C[C@@H]1[C@@H](CNC(=O)CNC(=O)CSc2ccccc2)[C@H]2CC[C@H]1O2	169325650	SPDCRJBFMONBLH-VITVMQLTSA-N	460.596	3.006	0	1	JGAF	
C[C@@H](C(=O)NCC(F)F)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1	221025278	RSUXEXZLONGJBF-RHSMWYFYSA-N	498.958	3.422	0	1	JGAF	
CCc1ccc2occ(/C=N/Nc3nc4c(c(N5CCOCC5)n3)CSCC4)c(=O)c2c1	222044116	LMQVMFVDZCKQIB-WYMPLXKRSA-N	451.552	3.217	0	1	JGAF	
O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1	261134949	LWUHTASBTHFHOH-MEMLXQNLSA-N	470.639	3.066	0	1	JGAF	
C=CC(=O)Nc1cccc(Oc2nc(N=c3[nH][nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1	473108273	LVURDXDDOIWLAP-UHFFFAOYSA-N	470.537	3.187	0	1	JGAF	
CC(=O)N1CCC2(CC1)C[C@H](N1CCC3(CC1)C(=O)NCN3c1ccccc1)c1ccccc1O2	473121158	FSUHEBRVBOAJOM-DEOSSOPVSA-N	474.605	3.320	0	1	JGAF	
O=S(=O)(Cc1ccccc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccccc1	586922081	QMNZBGXBYWEVQQ-UHFFFAOYSA-N	497.598	3.225	0	1	JGAF	
CCN(CC)S(=O)(=O)c1cccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1	586931237	YYSNGKZZDFLQKY-UHFFFAOYSA-N	452.540	3.320	0	1	JGAF	
CS(=O)(=O)[C@H](c1nc2ccccc2[nH]1)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587608133	PCFVOAMPVVERRV-COPCDDAFSA-N	450.472	3.385	0	1	JGAF	
C[C@H](N1CCN(CCO)CC1)[C@]1(c2cccs2)N[C@H](C)Cc2ccc(F)c(Br)c21	587847573	LMFFKYFNTAQUAD-ZMPRRUGASA-N	482.463	3.426	0	1	JGAF	
O=C(N[C@@H]1C[C@@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c2cc3c(cc21)OCO3)C(F)(F)F	962761152	GPLWSWQLIVAHHB-SXGZJXTBSA-N	486.368	3.428	0	1	JGAF	
O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](C(=O)O)(c2ccc(Br)s2)N1	962983780	ZSXDTJDTMKYWAA-VXJOIVPMSA-N	452.660	3.369	0	1	JGAF	
Cc1c(O)ccc2c1[C@@](C)(CC(=O)Nc1ccc(I)cc1)N[C@H](C(=O)O)C2	963529788	YEKSRFFTXZCABB-MGPUTAFESA-N	480.302	3.148	0	1	JGAF	
C[C@H](C(=O)N[C@H](C)CO)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1	1772617309	IJUHNOYWEOAMLO-NIRMNWTQSA-N	475.536	3.374	0	1	JGAF	
CN(c1ccc(C(=O)N[C@H](CO)c2ccccc2Cl)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1	1772621877	CQVBBKXOSVSDTP-DYESRHJHSA-N	491.983	3.185	0	1	JGAF	
CCCOc1ccn2c(C(C)=O)cc(-c3nc4cnccn4c3NCCN3CCOCC3)c2c1	1857563921	YQMZSXGCBIGFMU-UHFFFAOYSA-N	462.554	3.385	0	1	JGAF	
COc1cc(CC[C@]2(OC(C)=O)c3cc(OC(C)=O)c(OC)cc3CCN2C)ccc1OC(C)=O	2356385216	JTQULSCQIYHWNI-SANMLTNESA-N	485.533	3.391	0	1	JGAF	
CCCCC[C@H](O)C=CC=CC=CC=C[C@H](SC[C@H](N)C(=O)O)[C@H](O)CCCC(=O)O	2356573358	KVXVULITEYDTNN-BURNTYAHSA-N	455.617	3.282	0	1	JGAF	
CCCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)O1	2356854935	QXKXHOSRJREABJ-GXRSIYKFSA-N	481.678	3.475	0	1	JGAF	
O=C1CCc2cc(S(=O)(=O)N3CCC(C(=O)N[C@H]4CCCc5ccccc54)CC3)ccc2N1	6578184	VNNCJTKVOGVWQA-QHCPKHFHSA-N	467.591	3.166	0	3	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H](CO)CC(C)C)c1	4380678	DMDDVYWOMGXEOE-JCTONOIOSA-N	484.593	3.027	0	1	JGAF	
Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)cc1CC2	9441841	GSPXOIPGRPBQGP-KRWDZBQOSA-N	490.560	3.435	0	1	JGAF	
COc1ccc(Br)cc1CN1C(=O)c2ccccc2[C@H]1C(=O)NC[C@H]1CCCO1	9615291	DUBHIKWQRROBRN-UZLBHIALSA-N	459.340	3.450	0	1	JGAF	
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1	13557936	OLAHGFDNTIFPHP-UHFFFAOYSA-N	453.520	3.450	0	1	JGAF	
CCOC(=O)N1[C@@H]2C=C[C@@](OC)(C(=O)c3c2cc(OC)c(OC)c3OCC)N1C(=O)OCC	28823729	JCTQQOMBIBQXIN-JLCFBVMHSA-N	464.471	3.084	0	1	JGAF	
Cc1cccc2c1NC(=O)[C@@H](C)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O	82235949	BOIZXHTUOYZPJL-SYYKKAFVSA-N	486.657	3.057	0	1	JGAF	
Cc1ccc([C@@H](C)C(=O)N2Cc3[nH]nc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)c3C2)cc1	95605307	HZXRYTNOZNVFBW-LJQANCHMSA-N	472.593	3.368	0	1	JGAF	
COc1ccc(CN2CC3(CN(C(=O)C4CC4)C3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)cc1	95665990	DNOMXCUCPFHUMX-DEOSSOPVSA-N	475.589	3.235	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C	95679690	BREVZCHILCNKPX-HHJKRLRDSA-N	480.609	3.436	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(C(=O)CC2CC2)C[C@@H]1C	95687653	DGXDTKSMQYRTQH-IUKKYPGJSA-N	488.629	3.349	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1	95888676	KWUJGHWBESEPAX-CBQOVEMMSA-N	457.571	3.112	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCC1	95899254	IXCVUUQJXDNEMP-BFAWKISMSA-N	494.544	3.111	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccn1	95899721	JBEOXSBPJWFIDP-DFICYWPVSA-N	488.544	3.427	0	1	JGAF	
COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCn3cc(-c4ccccc4F)nn3)O[C@@H]2CO)cc1	95906792	RHKONGSZIWJHSQ-JMUQELJHSA-N	469.517	3.213	0	1	JGAF	
COC[C@H](c1ccc(-c2ncccn2)cc1)N1CC2(CCN(C(=O)Cc3ccc(OC)cn3)CC2)C1	96283998	RPUPHHMLWAERGS-RUZDIDTESA-N	487.604	3.402	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCCSC)N(C(=O)c3cccnc3SC)C2)c1	104645955	GGUSZFTZNNUSFB-CTNGQTDRSA-N	489.663	3.481	0	1	JGAF	
COc1cc(OC)cc(N(C[C@H]2COCCN2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204151247	UGEHMFOAQXSJDX-SFHVURJKSA-N	460.538	3.174	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1	299875201	CQHIGSAWDCPENX-QGPMYLRESA-N	469.626	3.346	0	1	JGAF	
CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(S(=O)(=O)N3CC[C@@H](N(C)C)C3)cc2)c1	299876217	FGWUMFYHWBCEST-ILBGXUMGSA-N	482.650	3.448	0	1	JGAF	
CC1(C)[C@H]2CC[C@]1(C)C[C@H]2NC(=O)[C@@H](CC1CCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O	473111290	AFDQLRFIAXCERE-ZKCPLKSISA-N	464.651	3.148	0	1	JGAF	
CCS(=O)(=O)c1ccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2c1	586943150	WVGVTTOJCSENTM-UHFFFAOYSA-N	462.380	3.184	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c2c1	587194931	ZYTQWQYTLBADQS-KRWDZBQOSA-N	453.609	3.111	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@H]4C3(C)C)[nH]c2c1	587238670	FWGKTABNPZJVLG-TUVUNVSASA-N	478.615	3.368	0	1	JGAF	
CC(C)(C)OC(=O)N1CC2(CNC(=O)C[C@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)C1	587341302	WASCKXVEMLGASV-HFZDXXHNSA-N	482.508	3.386	0	1	JGAF	
C=CC(=O)N1CC([C@H]2CCNc3c(C(N)=O)c(-c4ccc(OCCc5ccccc5)cc4)nn32)C1	1772638812	ONMBZJSBITUXSQ-JOCHJYFZSA-N	471.561	3.272	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1	1857547466	IOXKXVZSNIJLOI-VWLOTQADSA-N	479.602	3.360	0	1	JGAF	
CCCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)c(OCCO)c1	1857613073	NTVFVNYEAMJGDF-HXUWFJFHSA-N	496.612	3.235	0	1	JGAF	
Cc1ccc(-c2cc(S(=O)(=O)NCCN3CCOCC3)nnc2-c2ccc(C)cc2)cc1	1857646801	BJUAOWCLBOQTJM-UHFFFAOYSA-N	452.580	3.038	0	1	JGAF	
Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cn3)ccc21	1857751296	RJSPRRHTVDLJNI-QGZVFWFLSA-N	468.561	3.015	0	1	JGAF	
CCCCCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@H]2CC(=O)NCCOC	2356315903	WOCKNWFGRALYGV-RNDVSJOHSA-N	495.686	3.230	0	1	JGAF	
O=C(NCC(=O)N(c1cccnc1)[C@H](C(=O)NC1CCCCC1)c1cccnc1)c1ccco1	6549008	FDSDUNVULHMKEG-QHCPKHFHSA-N	461.522	3.023	0	3	JGAF	
COc1ccccc1N1CCN(c2ncnc3sc(C(=O)NC[C@@H]4CCCO4)c(C)c23)CC1	9504871	QKAGLYVJQCFNPY-KRWDZBQOSA-N	467.595	3.244	0	3	JGAF	
COc1cccc([C@H]2c3cc4c(cc3O[C@H](NNS(=O)(=O)c3ccc(C)cc3)[C@H]2C)OCO4)c1O	17252834	GZSNZQVDGGAGBN-RKPBBICVSA-N	498.557	3.408	0	1	JGAF	
COc1ccc([C@@H]2N[C@@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]32)cc1	20138330	FMZGOGSOSLXPPT-UGCAPWQASA-N	452.507	3.023	0	1	JGAF	
COc1ccccc1C[C@@H](CO)Nc1cc[nH]c(=O)c1-c1nc2c(C)cc(-n3ccnc3)cc2[nH]1	28893821	ITJGCOIMMINLFJ-SFHVURJKSA-N	470.533	3.436	0	1	JGAF	
COc1ccc(Br)c(C(=O)N[C@@H](Cc2ccc(-c3cccn(C)c3=O)cc2)C(=O)O)c1	34248993	BWJPNBIUIHZRPA-FQEVSTJZSA-N	485.334	3.249	0	1	JGAF	
COc1cccc(CC(Cc2ccc(NS(=O)(=O)O)cc2)(c2nc(C)no2)c2nc(C)no2)c1	36179137	JXTHGRKXHFNQMY-UHFFFAOYSA-N	485.522	3.064	0	1	JGAF	
CCCCNC(=O)CC[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCCCC	40898892	RRDMUALFYVFSJR-INIZCTEOSA-N	466.431	3.253	0	1	JGAF	
CS(=O)(=O)c1ccccc1-c1ccc(Cn2cc(C(=O)O)c(=O)c3cccc(F)c32)nc1	45338245	VPNAHZTWWVKXDB-UHFFFAOYSA-N	452.463	3.353	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1	64480305	YKABHUXQCDNVQB-NOOLENRPSA-N	498.627	3.349	0	1	JGAF	
COc1ccc(CCNc2nc(NCCCN3CCOCC3)c3cc(OC)c(OC)cc3n2)cc1	82136397	KCKYLSPWUIKCLY-UHFFFAOYSA-N	481.597	3.444	0	1	JGAF	
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]21C	95636438	IXVMHGVQKLDRKH-JNSGVIHFSA-N	480.686	3.390	0	1	JGAF	in-vitro
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)c2cccnc2)C[C@H]1C	95680998	XEVKKYMSXUSDFR-YTZAWJCFSA-N	494.592	3.077	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN[C@@H](C)CO2	95688089	YUATXDIODQVPDV-DGGJZMOXSA-N	455.555	3.041	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)NC1CCCCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95699343	GNEMVCAUOJBBOZ-DRNXGGFFSA-N	493.670	3.462	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)c1cccnc1	95699678	CBQGBXGYJCZTAO-PNCHPQGNSA-N	464.566	3.036	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc1ccccc1)O2	95715807	XOQAGRGUPRAFCB-HUUKXORASA-N	451.567	3.036	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)Oc2ncc(C3=CCCC3)cc2C1=O	95716566	AFRNSCQDZLFFKD-STSQHVNTSA-N	464.566	3.036	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1	95860777	NTEVSKAXALQJHX-QZTZHPFYSA-N	494.592	3.419	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccccc1	95861800	YMKOFBFXUQXMFI-CEYNDMKZSA-N	465.594	3.387	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1cccnc1)CC31CN(Cc2cccnc2)C1	95864879	MLQQKZYPIMEJAF-VWLOTQADSA-N	469.589	3.280	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]1CO2	95889011	DTVQAHBPPDFSER-KJXAQDMKSA-N	498.555	3.054	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NC3CCCC3)O[C@@H]1CO2	95891867	LQKUFEFGQNIODA-KAGYGMCKSA-N	457.571	3.255	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccc(F)c1	95900462	XOEUNFVLCGVFNC-RLCNXLTRSA-N	468.525	3.265	0	1	JGAF	
C[C@H]1[C@H](O)CC[C@H]2C[C@H](CCCCCCC[C@](O)(CNC3(C)CCNCC3)CC(=O)O)C=CN21	103573002	POHFZKBODZIYAK-WVBYHWPDSA-N	479.706	3.402	0	1	JGAF	biogenic,in-vitro
Cc1cccc(-c2[nH]c(CNc3ccccc3NS(C)(=O)=O)nc2-c2ccc3ncnn3c2)n1	113390373	INIGXJNIJGECHH-UHFFFAOYSA-N	474.550	3.473	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1)[C@@H]1C=C[C@H]31	169303248	NDNKRBKOMOBGDC-KLNNNFBISA-N	486.538	3.222	0	1	JGAF	
O=C(O)CC[C@H](NC(=O)CCc1ccc(-c2cccs2)cc1)C(=O)N1CCC[C@@H](CC(=O)O)C1	169701572	PXQPONLRTWLOTH-ICSRJNTNSA-N	486.590	3.411	0	1	JGAF	
CC(C)c1nn(-c2ccc(C(N)=O)cc2CN(C)C)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12	169703526	CQPMQHYTDLEOBT-UHFFFAOYSA-N	483.580	3.291	0	1	JGAF	
Cc1cc(O)n(-c2ccccc2C(=O)O[C@H]2CN(C(C)C)[C@@H]3C[C@@H]2[C@@H]2OC(C)(C)O[C@H]23)c1O	169729228	HDWSENABPXTPIO-VCTHZUDLSA-N	456.539	3.355	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccccc21	205053292	OGQMRRXQCJGSHB-ZTQAJYAQSA-N	451.914	3.390	0	1	JGAF	
CS(=O)(=O)N1CCc2oc(-c3ccnc(Nc4ccc(OCCN5CCCC5)cc4)n3)cc2C1	205921490	TUDXHHYZZGRTGM-UHFFFAOYSA-N	483.594	3.273	0	1	JGAF	
CN(CC#N)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1	225141954	VLIQFHDOTQTJJJ-NSHDSACASA-N	450.549	3.425	0	1	JGAF	
CO[C@H]1C[C@@](C)([C@@H]2OC(=O)C=C2C)C2=CC(=O)O[C@H]3C[C@H]4[C@@H](C)C[C@@H](OC)C(=O)[C@]4(C)[C@H]1[C@@]23C	257536765	RWPIDXGOUJMDBB-LFCJMSQOSA-N	472.578	3.408	0	1	JGAF	
O=S1(=O)[C@@H]2C[C@H]3C=C[C@@]2(O3)[C@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(C(F)(F)F)c1	299812514	FAAWNQALUCXMAA-LMYCIYFBSA-N	465.493	3.289	0	1	JGAF	
CC(C)(C)C(=O)OC[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C(=O)C[C@@]21C	299850156	NKDBANLKKBUYGZ-HSXSBPSRSA-N	450.616	3.250	0	1	JGAF	
O=S(=O)(c1ccc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc2c1)N1CCOCC1	587088250	UXGJBOYKSYOFEZ-UHFFFAOYSA-N	455.927	3.361	0	1	JGAF	
FC(F)(F)c1ccc(-c2nnn(Cc3nc4cc(I)cnc4[nH]3)n2)cc1	587113383	QXMBGUGNFMVUDJ-UHFFFAOYSA-N	471.184	3.283	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c2c1	587184848	GKKKFUHOCJFHFG-INIZCTEOSA-N	498.390	3.488	0	1	JGAF	
CCOC(=O)c1nnn(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C(=O)OCC	587342416	NIISPZDFUOQDPK-DFBJGRDBSA-N	497.479	3.294	0	1	JGAF	
COc1cc2c3c(c1)O[C@H](c1c(N4C[C@H](C)O[C@H](C)C4)nc4ccc(C)cn4c1=O)[C@@H](C2)C3=O	587439988	XZEITIZHQLAIRO-DPIJAWOKSA-N	461.518	3.114	0	1	JGAF	
COC(=O)[C@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587584671	ADJDOJAYQXXSSY-SKDDIYDISA-N	455.463	3.275	0	1	JGAF	
Nc1ccccc1-c1nc([C@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)co1	963684333	DEXRNGGIUPZLPI-LSQMVHIFSA-N	498.539	3.045	0	1	JGAF	
O=C(Nc1ccc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1)N1CCNCC1	1911578468	DSPXWRGVHXKAKF-UHFFFAOYSA-N	475.515	3.101	0	1	JGAF	
CO[C@@H]1C=CCCC=CC(=O)O[C@H](C(C)=C[C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)[C@@H](C)[C@H]1O	2356603004	TYTDEHCAAKKYOG-NYTMVSHBSA-N	489.609	3.191	0	1	JGAF	
Cc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)C1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	61922553	AEBIAWZHDKLWPF-AXHZCLLHSA-N	486.634	3.299	0	3	JGAF	
CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@H]2C(=O)NCCN2CCOCC2)cc1	769467	RXUNCSGGDZPNHH-JTHBVZDNSA-N	474.964	3.085	0	1	JGAF	
COc1cc2c(cc1OC)[C@H](C(=O)NCCN(C)C)[C@@H](c1ccc(SC)cc1)N(C)C2=O	8661284	BROCBCAKVRHNNM-FCHUYYIVSA-N	457.596	3.014	0	1	JGAF	
CCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1	13472347	MBCAQKYUCSIGAF-UHFFFAOYSA-N	482.482	3.035	0	1	JGAF	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)NCc2ccc(F)cc2)C(=O)[C@]31C	15955921	HEJJJSNFWORZEC-PWECECGKSA-N	464.497	3.056	0	1	JGAF	biogenic
O[C@H](CSc1ncnc2nc[nH]c12)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	22442947	OOJSHQPKZJMOHL-NRFANRHFSA-N	460.607	3.213	0	1	JGAF	
CCCNC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1	27093539	MSLYBTUYFAYWQS-DHIUTWEWSA-N	481.593	3.150	0	1	JGAF	
O=C(O)c1cn(C2CC2)c2c(C(F)F)c(N3CCN(c4ncccn4)CC3)c(F)cc2c1=O	27845626	CAYORHSRNATBQW-UHFFFAOYSA-N	459.428	3.228	0	1	JGAF	
O=C(O)[C@H](Cc1ccccn1)N1CCC(CN2CCC(Oc3ccc(CO)c(Cl)c3)CC2)CC1	29133449	LGUSEFKPYITVRM-VWLOTQADSA-N	488.028	3.478	0	1	JGAF	
CN1C[C@](C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3ccccc3)C(=O)C(=O)O)cc21	40393491	DHHXMGSLWWCWPF-HHHXNRCGSA-N	488.544	3.255	0	1	JGAF	
Nc1nc(SCCN2CCN(c3ccc(F)cc3F)CC2)cc2nc(-c3ccco3)nn12	40919220	LYXDJHZUOCYFAP-UHFFFAOYSA-N	457.510	3.159	0	1	JGAF	
CCN(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(OC)cc2)cc1)Cc1ccccc1	66113934	MUPGCSXBFWLXSZ-UHFFFAOYSA-N	481.618	3.426	0	1	JGAF	
O=S(=O)(Cc1ccccc1)NC1CCN([C@@H](c2cnccn2)c2ccc(F)cc2F)CC1	72186343	IODCCPRMSPBXQZ-HSZRJFAPSA-N	458.534	3.428	0	1	JGAF	
COc1ccc(C)n2nc(CCc3nc(-c4cccs4)cn3CCN3CCOCC3)nc12	72315145	YGXBTIKYTPXJGT-UHFFFAOYSA-N	452.584	3.089	0	1	JGAF	
COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)C[C@H](C(C)C)N3)cc1	82206618	PTNRVLPZMBHFOT-HXUWFJFHSA-N	466.513	3.046	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C	95690009	SZRRAHWFAJRXLY-PNCHPQGNSA-N	488.629	3.349	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)Oc2ncc(C3=CCCC3)cc2C1=O	95729869	GZXGVCWGUQOPSM-YDIMBITNSA-N	450.583	3.396	0	1	JGAF	
C[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(F)c(F)c(F)c(F)c12	96917691	IMXHQIHAYMWELJ-NSHDSACASA-N	455.433	3.260	0	1	JGAF	
CC(C)C(=O)N[C@H]1C(=O)[C@]2(CS(=O)(=O)N3CCC4(CCc5ccccc54)CC3)CC[C@@H]1C2(C)C	100043985	PRVFBJZTGOTDAN-OREGWCPLSA-N	486.678	3.442	0	1	JGAF	
O=C(N[C@H]1CCCC[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)CO)OCc1ccccc1	103270942	ZQTRZEVHJUGKTF-VJBWXMMDSA-N	452.551	3.151	0	1	JGAF	
NC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1	168416622	SUFJAPSZNMGYPC-DNDRQTMDSA-N	486.410	3.376	0	1	JGAF	
C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	299875528	DBZKJMZJYFFOIO-PCFDJQJPSA-N	474.901	3.135	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc(-c3cccc(S(=O)(=O)N(CC)CC)c3)[nH]c2c1	586931091	VYXVBJUYURDJRA-UHFFFAOYSA-N	464.613	3.339	0	1	JGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccc(Cl)nc3[nH]2)c1	586944316	RNNGFWCZTINFPT-UHFFFAOYSA-N	468.366	3.223	0	1	JGAF	
COC(=O)Cc1ccc2c(c1)[C@]1(NCCc3ccc(C(=O)N(C)C)cc31)c1ccccc1OC2	962934194	VUVKTNLLENLOKC-MUUNZHRXSA-N	456.542	3.434	0	1	JGAF	
Cc1ccc([C@@]2(c3cncn3C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cn1	963151541	SZQIMDCRXYKMHH-KSFYIVLOSA-N	455.540	3.118	0	1	JGAF	
O=C(N[C@H]1CC(F)(F)C[C@@H]1Nc1ccc(OC(F)F)cn1)c1ccccc1-n1nccn1	1772582971	SQQCTQCNQDPCIH-GJZGRUSLSA-N	450.396	3.272	0	1	JGAF	
COCCCN1CC[C@@]23c4cc(O)ccc4C[C@H]1[C@]21CC[C@H]2[C@H]3[C@@H](CN2C(=O)c2ccccc2)O1	1772607420	JQLFZIGRGRAYPG-NEORWOPRSA-N	474.601	3.369	0	1	JGAF	
Cc1cc(C(=O)NS(C)(=O)=O)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl	1857596465	KJOFENLHTDHCRG-UHFFFAOYSA-N	476.907	3.219	0	1	JGAF	
COC(=O)c1ccccc1NC(=O)O[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4cccc(F)c4)n3)CO[C@@H]12	2356304575	RVYYEWIKQKLAQM-YSFYHYPLSA-N	494.479	3.265	0	1	JGAF	
C[C@@H]1C2=CC(=O)O[C@]2(O)C[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C=Cc1ccccc1)[C@@]1(O)C(C)(C)CCC[C@@]21C	2356320801	NNVVQONWWAGHBR-PMHXWPKPSA-N	496.600	3.378	0	1	JGAF	
CC(=O)O[C@H]1CC=C(C)C[C@H]2O[C@@H]([C@H]3[C@H](C(C)(C)OC(C)=O)[C@H](OC(C)=O)C=C(C)[C@H]23)[C@@]1(C)O	2356406899	KQQHVEXNRNICRI-OLTOKDOKSA-N	478.582	3.259	0	1	JGAF	
CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=C[C@H](C)[C@H](O)[C@H](C)CC=C[C@@H]3[C@H]1O	2356605522	JQLNBKBPJIXYBO-RHNKRQLZSA-N	465.590	3.102	0	1	JGAF	
CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O	33954603	KVXVULITEYDTNN-HGCWDHQMSA-N	455.617	3.282	0	1	JGAF	in-vitro
CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CCC4(CC3)CN(C)C4)cc2c1=O	58591301	MOTFIZSRRIQVSY-UHFFFAOYSA-N	482.028	3.478	0	1	JGAF	
CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3Cc4ccccc4C3)cc2)cc1	66148711	NLRDEAZQGGDLPB-UHFFFAOYSA-N	463.603	3.473	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)CNC(=O)OCc2ccccc2)C1	82200310	OUNATQRIDWDLER-ZEQRLZLVSA-N	499.583	3.197	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@H](C)CO	82213287	ZSFAYVWGMIADLB-AGHHOFFYSA-N	485.650	3.398	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2ccccn2)C[C@H]1C	95687102	HIQMJZCGNSVQHC-NXMSCROESA-N	454.571	3.046	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C	95689355	FSHTZNFJOZLSSX-QEEYODRMSA-N	459.509	3.403	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cccnc1	95725998	LYKFDIUJRNHLAT-KHCICDEESA-N	499.633	3.190	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1	95891784	ZICSOVZFIWRYCS-RCZSKKKRSA-N	457.571	3.112	0	1	JGAF	
CC(=O)NS(=O)(=O)[C@]12CC3C[C@@H](C1)[C@@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@H](C3)C2	101102660	QPXZHAPJUUJCHB-JPBLKQONSA-N	469.003	3.027	0	1	JGAF	
O=C(O)CSCc1nc2c(c(=O)[nH]1)[C@@H]1[C@@H](N3CCCC3)CCCCN1C(=O)N2c1ccccc1	103201386	LVVVUDPVAZWPCX-UWJYYQICSA-N	483.594	3.351	0	1	JGAF	
Cc1ccc(-c2cc(C(=O)N[C@H](C)CN3CCN(S(C)(=O)=O)CC3)cc(-c3cncs3)c2)cc1	113765572	ZXSIEELLFUMOEC-LJQANCHMSA-N	498.674	3.481	0	1	JGAF	
O=C(C[C@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO	169332871	IGHLVEHMNFDNAF-XQBIMNEASA-N	496.579	3.240	0	1	JGAF	
CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1cccnc1OCC(N)=O	169695380	VIRXPEVSCYJREQ-LEWJYISDSA-N	477.542	3.173	0	1	JGAF	
CC(C)n1cc(C(=O)c2cncc(NC(=O)CN3CCc4cccnc4C3)c2)c2cncnc21	169708027	SLGQQDVVSUPHLE-UHFFFAOYSA-N	455.522	3.030	0	1	JGAF	
C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=C[C@@H](C)[C@H](O)[C@H](C)CC=C[C@H]3[C@@H]2O[C@]12C	253671307	JDIDLBCBCVLVMU-AZFVBZKMSA-N	465.590	3.198	0	1	JGAF	
CC(=O)N1CCC2(CC1)C[C@@H](N1CCC3(CC1)C(=O)NCN3c1ccccc1)c1ccccc1O2	473121159	FSUHEBRVBOAJOM-XMMPIXPASA-N	474.605	3.320	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(C(=O)OC)ncc3[nH]2)c1	586930705	PKDBLQHCQIRVAE-UHFFFAOYSA-N	471.583	3.432	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C)cc(Br)c3[nH]2)[C@H](C)O)cc1	586936066	GZOBAWVKOXAKMA-ZBEGNZNMSA-N	454.346	3.043	0	1	JGAF	
O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)n1ncc2ccc(Cl)cc2c1=O	587655296	ZTTOPDFNPMENMF-UHFFFAOYSA-N	466.346	3.444	0	1	JGAF	
COc1ccc(N2N=C(C(=O)O)[C@@]3(CC2=O)N[C@@H](C)Cc2cc(Br)c(F)cc23)cc1	587767703	JELYKIJRZMEMBL-MQJDWESPSA-N	476.302	3.204	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(S(=O)(=O)NCCC(=O)O)c2)N1	587839457	HAPACZLVWSEBEM-MPBGBICISA-N	485.375	3.139	0	1	JGAF	
COC(=O)CC[C@@H](CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)C(=O)OC	653723982	XPJPCZAQXSSRNM-AWEZNQCLSA-N	482.463	3.049	0	1	JGAF	
O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@@]2(N1)C(=O)Nc1ccc(Br)cc12	962633990	JPDIPWJPXTXTAC-SJKOYZFVSA-N	457.202	3.142	0	1	JGAF	
O=C(O)[C@@H]1CCN1c1nc2ccccc2n([C@H]2C[C@H]3COC[C@@H](C2)N3[C@@H]2C[C@H]3CCC[C@H](C3)C2)c1=O	1772635494	ZSRRETQKUGSTJW-MMUZWYQQSA-N	492.620	3.433	0	1	JGAF	
C[C@H](C(=O)NCc1cccs1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@H](C)[C@@H]2[C@@H]1O	2356320993	FATIOIGKGMXGLD-DGKQICLZSA-N	470.639	3.412	0	1	JGAF	
CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@@]12C	15936672	MRUGXWIPIAZVHR-AFPVUDKHSA-N	450.491	3.474	0	3	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	4050846	CUHALVCYCFGNCX-LYKNXKPOSA-N	456.539	3.327	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@@H]2C(=O)NCCN2CCOCC2)cc1	4080866	WBILCNYECYLYGH-FYYLOGMGSA-N	474.964	3.085	0	1	JGAF	
COCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	26496057	RBPSKLUSBREDGM-RJVFZWINSA-N	482.976	3.340	0	1	JGAF	
Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Sc1ccc(I)cc1	28763737	JAZPTLRCWALVHL-UHFFFAOYSA-N	451.289	3.293	0	1	JGAF	
CCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Br)c2ccccc12)C(=O)NCCC	49053638	HNSIMGIWUPDVLR-SFHVURJKSA-N	498.443	3.082	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2c(-c3ccccc3)noc2C)C1	82200353	JNBKMAAXEHPJMS-YSFYHYPLSA-N	469.582	3.470	0	1	JGAF	
CCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NCc2ccccc2)C1	82201156	YTZOYUSFBPAVRV-UHFFFAOYSA-N	487.560	3.376	0	1	JGAF	
CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCc4ccccc4)nn3c2)c1	84712903	WCZUQCRTCZORNK-UHFFFAOYSA-N	493.593	3.232	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CCN(Cc2ccccc2)CC1	95663217	PQFTYFPHFNPMOE-XMMPIXPASA-N	476.621	3.148	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C(=O)CC1CC1	95701046	CDIPOTWMFOXQGV-GLDPYIMESA-N	486.634	3.381	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)CC1CCOCC1	95731540	IPGCYDACBMVSLM-CEYNDMKZSA-N	485.600	3.466	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC3CCCCC3)O[C@@H]1CO2	95887988	YLSJJEXLPRQGDE-KJXAQDMKSA-N	486.613	3.295	0	1	JGAF	
CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(C(=O)OC)cc21	96284781	VCECKSYNSONJGB-PYCFMQQDSA-N	464.566	3.381	0	1	JGAF	
Nc1csc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)c1	103261648	UMSBASLVZLSLGY-UHFFFAOYSA-N	489.463	3.153	0	1	JGAF	
CC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cccc(-n6cccn6)c5)nc4c32)CC1	118533632	CHFONHSNLYFYPA-UHFFFAOYSA-N	467.533	3.319	0	1	JGAF	
CN1CCN(c2ccc(Nc3nc4c(-c5cccc(N(C)S(C)(=O)=O)c5)cccn4n3)cc2)CC1	142893530	OQDYWQDFZJQOLP-UHFFFAOYSA-N	491.621	3.288	0	1	JGAF	
CC1=NN(C(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1	149179965	UAMFZNVCVIFEKC-WJNBXTIVSA-N	499.940	3.233	0	1	JGAF	
Cc1nc2ccccc2nc1-c1cc2nc(N3CCC[C@H]3CO)cc(N[C@@H]3CCCOC3)n2n1	149764606	OFRGMCXVRGHGMG-MSOLQXFVSA-N	459.554	3.200	0	1	JGAF	
CCOC(=O)[C@@H]1[C@@H](c2ccc(O)c(OC)c2)c2c(c3ccccc3oc2=O)O[C@@]1(O)C(F)(F)F	169292182	IGUKRCIBRCOJRB-SGXKBVARSA-N	480.391	3.462	0	1	JGAF	
CN1CCN(c2ccc3nc(N)n(C[C@@H](O)c4ccc(C(F)(F)F)cc4Cl)c3n2)CC1	169351115	ZQMUEFCLRDQIPA-MRXNPFEDSA-N	454.884	3.171	0	1	JGAF	
C[C@H](C(=O)O)[C@H](O)CC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	169621737	DTKOZFZSAFBIMC-NRHNWMGCSA-N	466.659	3.446	0	1	JGAF	
CNC(=O)COc1ncccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	169695377	FIFIJRWQIFUUTN-FGZHOGPDSA-N	491.569	3.433	0	1	JGAF	
O=S(=O)(c1ccc2nc(-c3ccnc(Br)c3Cl)[nH]c2c1)N1CCOCC1	587006554	GSGAMMMYWDDORT-UHFFFAOYSA-N	457.737	3.062	0	1	JGAF	
Cn1nc(C(=O)O)c(I)c1-c1nc2c(F)cc(Br)cc2[nH]1	587179910	IWHVCFSGRFTUAZ-UHFFFAOYSA-N	465.020	3.168	0	1	JGAF	
CN1CCN(c2ccc3nc([C@@H](N)Cc4ccc(I)cc4)[nH]c3c2)CC1	587186250	SWNIWZNLIZCWFQ-KRWDZBQOSA-N	461.351	3.162	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@]2(C(=O)OCC)CC[C@@]1(C(=O)OCC)CC2=O	587481479	MVNHOAVMHCFYMT-CCDWMCETSA-N	458.507	3.304	0	1	JGAF	
O=C1NCC[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)[nH]c21	587544493	NYBVDIMSFWZAOO-HRAATJIYSA-N	455.264	3.473	0	1	JGAF	
CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587584405	XQADMNFSJDLXQY-HGDBAGAISA-N	455.463	3.434	0	1	JGAF	
COc1ccc(C[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1S(N)(=O)=O	587605283	CDODRKAMUMZTCO-OFNKIYASSA-N	455.488	3.011	0	1	JGAF	
CN1C(=O)C[C@H]2CN[C@H](c3cccc(C(=O)NCCNC(=O)OCc4ccccc4)c3)c3cccc1c32	963021579	GOHBOWFEBBYWMU-WXVAWEFUSA-N	498.583	3.486	0	1	JGAF	
C[C@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)c1cccc(Cc2nnc(O)c3c2CCCC3)c1	1772629967	TXGLOEQEPIEGFK-ZDUSSCGKSA-N	472.471	3.307	0	1	JGAF	
O=C(c1nccs1)N1CCN([C@H]2CC(=O)N(c3cccc(OCc4ccccc4)c3)C2)CC1	1857761696	FBNPBWHFNMENEO-NRFANRHFSA-N	462.575	3.285	0	1	JGAF	
CC[C@H](O)c1cc(=O)c2c(O)c3c(cc2o1)O[C@@](C)(CCc1ccc(N)c(CCOC)c1)[C@H](O)C3	2356320043	BNSQCPNBHUAJHA-MATUZCBOSA-N	483.561	3.400	0	1	JGAF	
CC(C)(C)CC(=O)N1CC[C@H](CC(=O)O)[C@H](CCN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C1	2356502087	XDDWTLRPYJCZNS-NCYKPQTJSA-N	457.615	3.033	0	1	JGAF	
CC(C)(C)NC(=O)CN(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(F)c(Cl)c1	4411658	OLRWZQWYAOBBKE-XIFFEERXSA-N	499.967	3.253	0	3	JGAF	
COC(=O)[C@@]1(C(C)C)N=C(c2cc(OC)c(OC)c(OC)c2)[C@]2(O1)C(=O)Nc1ccc(F)cc12	95566932	BDNZZABHPVOGRC-ZEQRLZLVSA-N	472.469	3.044	0	3	JGAF	
COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1	95892731	QVBIDJFZXMTPPC-JJXUHFIVSA-N	456.470	3.022	0	3	JGAF	
COC(=O)[C@H](C(C)C)N1Cc2nnn(CC3CCCCC3)c2-c2cc(F)ccc2S1(=O)=O	96019901	LHNSPFQBPWFYDP-FQEVSTJZSA-N	464.563	3.366	0	3	JGAF	
CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c1	4153981	YTWWZDMMJYAIDJ-DNVKUUNQSA-N	465.550	3.313	0	1	JGAF	
CS(=O)(=O)c1ccc(S(=O)(=O)NCCCC[C@H](CCCc2cccnc2)CCC(=O)O)cc1	13730369	OAXBBGNNHAZHGP-LJQANCHMSA-N	496.651	3.438	0	1	JGAF	
COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NS(=O)(=O)c4ccc(C)cc4)[C@H]2C(=O)N3)cc1	33935489	OBTPNRKPWNCFDF-RPWUZVMVSA-N	491.569	3.184	0	1	JGAF	biogenic
C[C@H](CCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	44146161	JRGOZJLYUJJOJO-YHEMGIGTSA-N	458.661	3.252	0	1	JGAF	
CC(C)[C@@H](CCO)CC[C@@H](C)[C@H]1[C@@H](O)[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	44388166	HFOBNNRAEFMSKE-URVGCGSSSA-N	496.729	3.104	0	1	JGAF	
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(F)c(-c2cnc3ccccn23)n1	72178209	YBJHTHAFJHFCAF-UHFFFAOYSA-N	461.501	3.351	0	1	JGAF	
COc1cc2nc(NCCCNC(=O)c3ccoc3)nc(NCCCn3ccnc3)c2cc1OC	82118660	QUXSNGMYHQKLDX-UHFFFAOYSA-N	479.541	3.171	0	1	JGAF	
COc1ccccc1NC(=O)NCCNC[C@H](O)COc1ccc(OCCOC2CCCC2)cc1	95602216	MVDPQSQVDQGQIE-FQEVSTJZSA-N	487.597	3.184	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1)[C@H](C)CO2	95687666	QAPVFYULWFXMBD-WZOHSFFVSA-N	483.609	3.278	0	1	JGAF	
CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cc(C)cc(C)c4)cc3C(=O)N2C)O1	95888221	WJPHFEXBIUFZMQ-XKCSPQBFSA-N	480.565	3.464	0	1	JGAF	
O=C(O[C@H]1CN2CCC1CC2)[C@](O)(c1ccccc1)c1ccc([125I])cc1	101463715	MHBGDNWDRYOZPX-JRLZCWNESA-N	461.316	3.165	0	1	JGAF	
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(N)=O)c2cc(-c3cccs3)ccc2n1	103233081	DQIGVDHGDBGFJN-NRFANRHFSA-N	475.526	3.282	0	1	JGAF	
CC(=O)N1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(C(C)C)no3)n2)CC1	117125788	XYCUEYBHBADFTJ-UHFFFAOYSA-N	465.562	3.213	0	1	JGAF	
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3sccc3c2Cl)cc1	142264106	AZPHXEUMUOTBID-VOFPXKNKSA-N	464.967	3.059	0	1	JGAF	
Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCN4CCC[C@@H]4C3)cc2F)cn1	212135278	VDMWIICRYLXZPP-QGZVFWFLSA-N	453.543	3.001	0	1	JGAF	
Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@H]3c4ccccc4C[C@@H]3O)cc2F)cn1	224761154	JJQIKYLGCPBLRC-DHLKQENFSA-N	476.533	3.469	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)c(OC)c1OC	299881025	NGCKRNPGMARIMB-JEEBJRHZSA-N	454.523	3.224	0	1	JGAF	
Cc1nn(CCC(=O)N2CCOCC2)c(C)c1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587753981	CHCADTRMEUPHFY-PSLXWICFSA-N	493.421	3.448	0	1	JGAF	
COc1ccc2c(c1OC)[C@H](c1c(N3CCSCC3)nc3ccccn3c1=O)N(C)[C@H](C)C2	962632454	JOZFVZVPPBFPJU-OPAMFIHVSA-N	466.607	3.231	0	1	JGAF	
CC(C)(C)OC(=O)NC[C@H]1Cc2c3cccc2[C@]2(CCCc4cc(S(N)(=O)=O)ccc42)N1C3	962644731	WYTQNOJAPLTGKX-IQGLISFBSA-N	469.607	3.179	0	1	JGAF	
O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@]3(C(=O)Nc4cc(OC(F)(F)F)ccc43)N12	962659267	DZCFPTUQYFTWHW-VXKWHMMOSA-N	457.408	3.428	0	1	JGAF	
CN(C)C(=O)c1ccc2c(c1)[C@@](CSc1ncc(CO)n1C)(c1ccc(Cl)cc1)NCC2	962927333	QLUQYQIEMOLXBS-XMMPIXPASA-N	471.026	3.449	0	1	JGAF	
Cc1cc(-[n+]2cc(=O)o[nH]2)ccc1[C@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21	962960445	UQFMOCTZCFVJJZ-QFIPXVFZSA-O	460.476	3.487	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1cc(S(C)(=O)=O)ccc1F	963154393	XJQLFMWNEOCOJV-HUUCEWRRSA-N	456.517	3.022	0	1	JGAF	
COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCN(C)CC4)c(C)c3)oc2c1	1857602758	UDPXIEUTIPNLKC-HXUWFJFHSA-N	482.577	3.081	0	1	JGAF	
CC(C)[C@@H](O)CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356533788	SOWQHVUKEGVMMG-YXRWIVDJSA-N	452.676	3.496	0	1	JGAF	
CC[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ncccc2C(F)(F)F)CC1	95568482	XGSOVPGCCOGMDG-KRWDZBQOSA-N	475.475	3.121	0	3	JGAF	
CC(C)[C@@H](C(=O)N[C@@H]1CCCC[C@H]1C(=O)O)N(C)S(=O)(=O)c1cc(Cl)cc(Cl)c1	3941267	GATBHULWBRMIHA-ZACQAIPSSA-N	465.399	3.398	0	1	JGAF	
CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN	3992344	RMPOMJNWSMWXRV-DEOSSOPVSA-N	462.679	3.395	0	1	JGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2cc(Br)ccc2F)C1	4051171	LHCSHQLIWAGRCC-BSIFCXSSSA-N	474.330	3.417	0	1	JGAF	
COc1cc2nc(SCC(=O)NC[C@@H]3CCCO3)n3nc(-c4ccccc4)nc3c2cc1OC	9838642	CDLXQSGAPIWGHI-INIZCTEOSA-N	479.562	3.349	0	1	JGAF	
C/C(=C(\CC(=O)O)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1	13442376	DWEIYPKDXPWNKK-QNGOZBTKSA-N	492.557	3.172	0	1	JGAF	
Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)COc2ccccc2)C(=O)O)cc1	13587691	YWKIWUVMOWTVFX-QHCPKHFHSA-N	490.622	3.460	0	1	JGAF	
COc1ccc(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1	15959802	GBNJXBXOVNYGKL-RRPNLBNLSA-N	482.584	3.235	0	1	JGAF	biogenic
CN1CCC(NCc2cccc(-c3ccc(S(=O)(=O)NCCc4ccccn4)cc3)c2)CC1	45191179	GQAIGIFFKGMODU-UHFFFAOYSA-N	464.635	3.453	0	1	JGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)NC[C@H]1CC(Br)=NO1)OCCc1ccccc1	70460300	XYDZDDSFNXMHPE-MOPGFXCFSA-N	474.355	3.180	0	1	JGAF	
COCCNc1ncc(C(=O)NCCc2ccccc2OC)c(-c2cc(OC)c(OC)c(OC)c2)n1	82144932	RKTPEDMCKVKOCX-UHFFFAOYSA-N	496.564	3.209	0	1	JGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C(C)C	82165432	DJSWKRWONVYOCJ-VWNXMTODSA-N	486.657	3.120	0	1	JGAF	
Cn1cc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)cn1	88261024	PDMQSXJIJAOVHK-RPBOFIJWSA-N	450.608	3.245	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CCC1)C[C@H](C)[C@H](OC)CN(C)C2=O	95679608	KTUGKSODXLWIKE-GSHUGGBRSA-N	459.587	3.168	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(C)=O)[C@H](C)CO3)cc1	95687954	WHGLPGVSURLXNM-YYULODDRSA-N	497.592	3.300	0	1	JGAF	
COc1cccc(S(=O)(=O)N2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2)c1	100109013	NLKGQMJFSSLYIS-GPOLMCQNSA-N	491.613	3.193	0	1	JGAF	
Cc1nn(-c2cc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c(Br)cc2F)c(=O)n1C(F)F	103172128	XDOGNLSUESEYQO-NXEZZACHSA-N	473.249	3.319	0	1	JGAF	
CS(=O)(=O)c1ccc(Oc2ccc(-c3cccc(CNCCN4CCNC4=O)n3)cc2)cc1	114592889	OQWHYZIIJOZTNN-UHFFFAOYSA-N	466.563	3.059	0	1	JGAF	
COC(=O)C(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1	116255901	LKYXQBDSGMMSPN-DEOSSOPVSA-N	494.866	3.321	0	1	JGAF	
C[C@@H](C[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O	118924821	MWMOIWJQWNZGCC-GUQZVKJWSA-N	466.659	3.446	0	1	JGAF	
CC(C)C[C@@H](CN1CC(=O)N[C@H](CC(C)C)C1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	169325092	HAXJMYWWQDPFRR-SGNDLWITSA-N	486.657	3.165	0	1	JGAF	
O=C(O)Cn1ccn(-c2cnc(N3CCC4(CCc5c(Cl)cccc5O4)CC3)s2)c1=O	200039494	UQZDNPLDDMGGJO-UHFFFAOYSA-N	460.943	3.198	0	1	JGAF	
COC(=O)C[C@H]1c2c(ccc3c2C(=O)C(=O)N3C)-c2ccccc2N1S(=O)(=O)c1ccccc1	299861203	KXFMSZOKSZFGLG-FQEVSTJZSA-N	476.510	3.326	0	1	JGAF	
COC(=O)c1ccnc2[nH]c([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)nc12	587108715	PZMYGXUFTQMRML-ZDUSSCGKSA-N	454.430	3.289	0	1	JGAF	
O=C(O)Cn1cc(I)c(-c2nc3cnc(C(F)(F)C(F)(F)F)cc3[nH]2)n1	587184906	HHUOUNHUUSWSOO-UHFFFAOYSA-N	487.126	3.165	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(=O)(=O)NCCCC(=O)O)cc2)N1	587840895	OALPPDHGTRJCBL-MPBGBICISA-N	485.375	3.355	0	1	JGAF	
C[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](O)CN2CCN(c3cccc(Cl)c3Cl)CC2)C1=O	653711431	LIBJRLLLOUMXMX-HXOBKFHXSA-N	495.382	3.083	0	1	JGAF	
Cn1c(SCCCN2C[C@@H]3[C@H](CCN3c3ccc(C(F)(F)F)cc3)C2)nnc1N1CCOCC1	653719493	CLYZVNJXJPXTED-YLJYHZDGSA-N	496.603	3.363	0	1	JGAF	
Cc1cc(C)nc(-n2cc([C@]3(c4ccccn4)N[C@H](C(=O)C(F)(F)F)Cc4ccccc43)nn2)n1	962765743	MZDWOLPFXXACLQ-MBSDFSHPSA-N	479.466	3.007	0	1	JGAF	
CCOC[C@@]1(O)[C@H](OC(=O)C(C)C)[C@]2(CC)C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@@H]14)[C@@H]32	1772605510	KLUGLEFVHPPQKQ-YBMFQFDFSA-N	484.637	3.141	0	1	JGAF	
O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3c(Cl)ccc(F)c3[nH]2)n1	1857550918	LTIVFKCYQRQWRR-UHFFFAOYSA-N	460.872	3.182	0	1	JGAF	
CCCCCCC(=O)Nc1cc2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)c(C)c2oc1=O	1857561836	XXVKMSDIMRBYBS-LNGMVNIQSA-N	477.554	3.261	0	1	JGAF	
COc1ncc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)cn1	1857600869	HIPUWEMPILZAMH-CPSFFCFKSA-N	452.286	3.198	0	1	JGAF	
CCC(=O)O[C@@H]1[C@H](C)C[C@@]2(O)[C@@H](OC(C)=O)[C@H](C)C=CC(C)(C)C(=O)C[C@@H](O)C(C)=C[C@H]12	2356504677	AHFHWXQKQDAWMI-RLOOHLKQSA-N	450.572	3.126	0	1	JGAF	
CCCS(=O)(=O)N[C@@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@]21CCC(=O)NCc1cccnc1	2356750944	CRZZOTBLVSFMIE-QEFHDYNCSA-N	465.660	3.143	0	1	JGAF	
CC(=O)N1CCCc2cc(S(=O)(=O)N[C@@H](C(=O)N[C@@H](C)c3ccccc3)C(C)C)ccc21	4142165	XQWKAZIPMRLLQF-GAJHUEQPSA-N	457.596	3.166	0	3	JGAF	
O=C1CCCC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2CO1	61948428	NAZPLKTUINMPSO-UCUQLDKVSA-N	456.583	3.068	0	3	JGAF	
COC(=O)C[C@H]1C(C)(C)[C@@]2(O)O[C@@]34C[C@H]2C(=O)[C@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1	100067751	URGZBBCARSDFSL-AXWCUJGESA-N	484.545	3.492	0	3	JGAF	in-vitro
CN(C)c1cccc2c(S(=O)(=O)NCC3CCN(C(=O)C(=O)c4cccs4)CC3)cccc12	199719377	RPEQUOJTFHYDAZ-UHFFFAOYSA-N	485.631	3.367	0	3	JGAF	
COC(=O)C(C(=O)OC)[C@@H]1O[C@]23CN(S(=O)(=O)c4ccc(C)cc4)C=C[C@]2(C)[C@@H]3c2ccccc21	254019186	UZUNWSDRIZYWFI-GETZNYBYSA-N	497.569	3.089	0	3	JGAF	
CCOC(=O)[C@@H](Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(O[C@H]2CCN(C(C)=N)C2)cc1	13782215	ZZOCOMQLTZHDOI-ZEQRLZLVSA-N	479.581	3.072	0	1	JGAF	
CCCNC(=O)N1CCN2C(=O)c3cc(-c4cc(Cl)ccc4OC)ccc3NC(=O)[C@H]2C1	25207883	BBMRSOCLGQOUOZ-LJQANCHMSA-N	456.930	3.214	0	1	JGAF	biogenic
CCc1cc2c(=O)n(N)c(SCCCN3CCN(c4ccccc4OC)CC3)nc2s1	26024347	ZKSNRSLGDJZVND-UHFFFAOYSA-N	459.641	3.047	0	1	JGAF	
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCC2)cc(N2CCCC2=O)c1	28978380	NTZXVJXVQDVOLV-IZZNHLLZSA-N	478.637	3.479	0	1	JGAF	
Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCNCC4)c23)ccc1OCc1ccccn1	29128763	CAZQZPUZMIOJCR-UHFFFAOYSA-N	480.960	3.008	0	1	JGAF	
CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H]([C@@H]3C(=O)O[C@@H]4O[C@@H]43)C[C@H]3O[C@]321	34445851	HEXJWGMERLPTKM-CUJIFIEJSA-N	454.519	3.031	0	1	JGAF	
CCN(CC)[C@H]1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)C1	36113884	RZWNFRXLFHITKC-IBGZPJMESA-N	451.575	3.202	0	1	JGAF	
O=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCCC1	38661094	YSKHHXOZIGRPPI-NRFANRHFSA-N	486.996	3.491	0	1	JGAF	
OC[C@H]1O[C@H](n2c(SCc3ccc(F)cc3)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O	49020884	XPZYWUGZNSLCHK-TVFCKZIOSA-N	459.326	3.386	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1ccc(C)cc1	58555050	HONZOYANONDYOS-QTEQDKRBSA-N	456.564	3.064	0	1	JGAF	
COc1cccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)n1	71316708	FWWFUGDJLTVEBU-UHFFFAOYSA-N	477.569	3.065	0	1	JGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OC)co2)cc1	82071205	KPUNFIFYJWIKFW-FQEVSTJZSA-N	477.583	3.399	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)c2ccco2)C1	82200412	UNXJVASIOIBLAB-VQTJNVASSA-N	458.555	3.446	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCOc3ccccc3)N(C(=O)c3ccco3)C2)c1	82214315	DILSVUNJQDULFY-PKTZIBPZSA-N	464.518	3.283	0	1	JGAF	
CN1C(=O)N(Cc2csc(-c3ccccc3)n2)C(=O)[C@@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12	84711050	ASSMTOZUONKVFM-HSZRJFAPSA-N	496.932	3.184	0	1	JGAF	
Cc1cc(S(=O)(=O)C2CCCC2)cc(=O)n1[C@H](C[C@H]1CCCCO1)C(=O)Nc1nccs1	95604166	HCVHVRCQVFIMNC-VQIMIIECSA-N	479.624	3.469	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(CC2CCOCC2)C[C@H]1C	95679526	RHYACTBOEFTNMY-WYEJZRMESA-N	487.641	3.268	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95689291	ZWIPCDYWVZDKTM-LLJLJFOGSA-N	488.629	3.493	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(/C=C/c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95711118	YVQHZTJPCFDKRP-NZPKRJKHSA-N	486.634	3.494	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@H](C)N(C)C[C@@H]1C	95865081	GCVUEFRAKHDCHL-JXQFQVJHSA-N	489.638	3.232	0	1	JGAF	
CS(=O)(=O)c1ccc(-c2cccn3nc(Cc4ccc(CN5CCOCC5)cc4)nc23)cc1	96169569	OFABVRXUQGQDDI-UHFFFAOYSA-N	462.575	3.223	0	1	JGAF	
CC(=O)OC/C=C(\COC(C)=O)[C@@H](C[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@@]2(O)CO)OC(C)=O	103292494	PWSPNYARWLOBKT-SSDRUQITSA-N	482.614	3.327	0	1	JGAF	
CC1CCN(Cc2ccc(COc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)cc2)CC1	118431969	JMNURPDSEDCSPG-QHCPKHFHSA-N	461.562	3.259	0	1	JGAF	
C[C@H](C/C=C/[C@@H](CO)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	169621724	YMJUBWSBLMHBSR-QWUKQSJTSA-N	464.643	3.223	0	1	JGAF	
CCN1CCN(C(=O)Nc2ccccc2)CC1	169686514	BWIAUKPYHUKJIH-LJQANCHMSA-N	233.315	1.856	0	1	JGAF	
CS/C=C\C(=O)O[C@H]1C[C@](C)(OC(C)=O)C(=O)CC[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@@H]1C(C)C	238752911	KFHJHYHFVMXSJM-XCBAOPDYSA-N	470.584	3.211	0	1	JGAF	
CC(C)Oc1ccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1	586935115	FUFQCKFIWYKLHM-GOSISDBHSA-N	486.015	3.458	0	1	JGAF	
CCS(=O)(=O)CC1(O)CCN(C(=O)c2ccc(NSc3cccc4nccnc34)cc2)CC1	653767498	KHBDFGZCBBUVMA-UHFFFAOYSA-N	486.619	3.151	0	1	JGAF	
C[C@@H](CCCCC(=O)O)[C@@]1(C)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963689178	ZUQNBMQZUFVODX-ZBBFOALVSA-N	482.577	3.296	0	1	JGAF	
C[C@@H]1C(=O)O[C@H](c2cc(O)cc(O)c2)[C@H](C)[C@@H](Nc2ccccc2C(=O)O)[C@@H](C)C(=O)[C@@H](C)[C@H]1O	1772573010	CWHSFNZCFPVDOB-IELUSNEISA-N	485.533	3.349	0	1	JGAF	
COC(=O)N1CC[C@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)c2)C1	1772581254	USONKDKTOQLTQK-FDDCHVKYSA-N	478.524	3.489	0	1	JGAF	
O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@H](NCc1cncnc1)CC3	1772609393	JZXPTGNWCYETML-LJQANCHMSA-N	454.559	3.492	0	1	JGAF	
COc1ccc(-c2ccc(=O)n(C3CCN(c4[nH]c(=N)nc5sccc45)CC3)n2)cc1OC	1857534491	JPHKBLMPYPPKMH-UHFFFAOYSA-N	464.551	3.186	0	1	JGAF	
O=c1ncccn1Cc1ccc(-n2cc(Cn3ccc4nc(-c5ccccc5F)nc-4c3)nn2)cc1	1857642538	DBUMCDMRQADDBH-UHFFFAOYSA-N	478.491	3.423	0	1	JGAF	
COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cc(F)cc(F)c3)[C@H](O)[C@@H]2[C@H]1C	2356310708	DLEIHCAPCXBQFY-ZYTJZZIVSA-N	466.569	3.172	0	1	JGAF	
CCNC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccc3OC)[C@H](O)[C@H]2[C@@H]1C	2356312154	DGJUTBJABJEMNJ-DTKQLRMQSA-N	459.631	3.459	0	1	JGAF	
Cc1cc(C)c(NC(=O)CSCc2nc3n(Cc4ccc(F)cc4)[nH]nc-3c(=O)n2)c(C)c1	103738421	WAXPJUFDXFNNGY-UHFFFAOYSA-N	466.542	3.451	0	3	JGAF	
CN1C(=O)[C@@]23CCCN2C[C@@]12C[C@]1(C(=O)Nc4c1ccc1c4OC=CC(C)(C)O1)C(C)(C)[C@H]2C3	597129	JPDNNPOSGMWCHG-ODOWTIOMSA-N	463.578	3.435	0	1	JGAF	biogenic
CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)Nc2nc(CC(=O)O)cs2)n1	1535121	PWXVFFNVSZTAOD-UHFFFAOYSA-N	455.492	3.467	0	1	JGAF	
COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCO	4055206	IXAOOILYLHYFOF-SJLPKXTDSA-N	453.720	3.311	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1	4077419	RJUYIGFHPGSREW-SJBKTWHCSA-N	472.948	3.422	0	1	JGAF	
O=C(N[C@@H]1CNCCC[C@@H]1OC(=O)c1ccc(C(=O)c2ccccc2O)cc1)c1ccc(O)cc1	12501365	SQLYTJZXRRDERK-VWNXMTODSA-N	474.513	3.036	0	1	JGAF	in-vitro
CC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCC4)CC1	20355713	QSDDTUYIXJKQSG-HNNXBMFYSA-N	473.595	3.127	0	1	JGAF	
O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@H]1COCN1C(=O)OCc1ccccc1	28569189	QUXMHGWVQZPUGP-RUZDIDTESA-N	477.605	3.468	0	1	JGAF	
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NOCC(=O)O)cc2)cc1	28967174	QXKFSYBQKJWUKG-UHFFFAOYSA-N	455.414	3.161	0	1	JGAF	
CO[C@@H]1C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cn2)N(C(=O)Nc2ccc(Cl)cc2)C1	40405828	RPRRBPGLRUYEKO-RTBURBONSA-N	467.913	3.146	0	1	JGAF	
C[C@@H](Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1)C(=O)O	43010117	QYZLWFWVPHXJLV-GFCCVEGCSA-N	462.505	3.443	0	1	JGAF	
O=C(O)Cn1nnc(-c2cnc(N3CCC4(CCc5c(Br)cccc5O4)CC3)s2)n1	68245863	VWCJLKMHBIRFIC-UHFFFAOYSA-N	491.371	3.008	0	1	JGAF	
CCNc1nc(N2CC[C@H](NC(=O)CCOc3ccc(F)cc3)C2)nc2cc(OC)c(OC)cc12	82119161	XGDOWCQHBLZOAS-KRWDZBQOSA-N	483.544	3.382	0	1	JGAF	
C[C@@H]1Cn2c(c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1	82206922	SPAMXYQKIOQHIS-MRXNPFEDSA-N	456.502	3.336	0	1	JGAF	
O=C(NCCO)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OCc1ccccc1	82210493	JBLURYONXKNMJQ-CLJLJLNGSA-N	494.632	3.483	0	1	JGAF	
O=C(Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@H](c1ccccc1)CN2)c1ccccc1	82228030	DJMSZOMFVLWNQT-NRFANRHFSA-N	456.477	3.465	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(CC2CCOCC2)C[C@H]1C	95689766	KLLGWSLDFNRCLI-WYEJZRMESA-N	487.641	3.268	0	1	JGAF	
COc1ccccc1CCNC(=O)[C@@H]1c2ccccc2CCN1C(=O)[C@H]1CCCC[C@H]1C(=O)O	95872288	XIFWEMWWLRTZIO-ZDXQCDESSA-N	464.562	3.371	0	1	JGAF	
COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@@H](C)C(=O)NC3CCCCC3)n2)cc1OC	95873057	CNOYCIWQIHMDEN-SFHVURJKSA-N	498.628	3.356	0	1	JGAF	
CO[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO	95899038	BNYRIOADMGPGIR-SELNLUPBSA-N	469.047	3.495	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccnc1	95899964	KHTXJSOYOADPSJ-RXDHMRHRSA-N	488.544	3.427	0	1	JGAF	
CCOC(=O)[C@H](C#N)[C@H](c1cc2cc(OC)ccc2n2nnnc12)P(=O)(OCC)OCC	140078219	CSVCXUICFXIEFY-AEFFLSMTSA-N	461.415	3.296	0	1	JGAF	
CCOC(=O)[C@@H]1[C@H](c2ccc(O)cc2)c2c(c3ccccc3oc2=O)O[C@@]1(O)C(F)(F)F	169291815	KUTHXJAISVWRNU-LDBYXDLTSA-N	450.365	3.453	0	1	JGAF	
O=S1(=O)[C@@H]2C[C@@H]3C=C[C@@]2(O3)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(C(F)(F)F)c1	169364848	FAAWNQALUCXMAA-MNVIUDHYSA-N	465.493	3.289	0	1	JGAF	
Cc1cn(Cc2ccc(OCCCN3CCCCC3)cc2)c(=O)n(C(=O)c2ccccc2)c1=O	299828750	WCRZQTCMBDTPKU-UHFFFAOYSA-N	461.562	3.310	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@H](C)CO	299887984	ZSFAYVWGMIADLB-ZNLUXHQJSA-N	485.650	3.398	0	1	JGAF	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1	587204950	VZQMZMOBDIICFC-GOSISDBHSA-N	477.974	3.096	0	1	JGAF	
COc1ccc(N2N=C(C(=O)O)[C@]3(CC2=O)N[C@@H](C)Cc2ccc(F)c(Br)c23)cc1	587767786	JMIZXZNJXINUIF-WIUDPPPLSA-N	476.302	3.204	0	1	JGAF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2C12CC(C(N)=O)C2	962983813	DWXBCFUTOSSOKR-UHFFFAOYSA-N	456.926	3.106	0	1	JGAF	
O=C(Cc1c[nH]c2ccccc12)NCc1cn(CC(=O)Nc2ccc(Br)cc2)nn1	1772637013	QJHYIAUHTFCVRC-UHFFFAOYSA-N	467.327	3.020	0	1	JGAF	
C=CC(=O)NCCN(C)c1ccc(C(F)(F)F)c(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1	1857554835	FTOWJFUJOYDBBP-UHFFFAOYSA-N	482.462	3.492	0	1	JGAF	
CCC(=O)CC[C@H](C=C[C@H]1[C@H](CC=CCCCC(=O)O)[C@@H](O)C[C@H]1OC(C)=O)OC(C)=O	2356815168	CPIJHEBONZDQHV-OOYIDZMOSA-N	452.544	3.364	0	1	JGAF	
CNCC(=O)N[C@H]1C[C@@H]2C(=O)Nc3ccc(C=Cc4ccc(C(C)(C)C)cc4)cc3C(=O)N2C1	2356817842	DNVGLDJFLJSFLY-NZQKXSOJSA-N	460.578	3.025	0	1	JGAF	
CC1=C2N=C(N)N(Cc3ccccc3)[C@@H](Cc3ccccc3)[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1	203471200	IFJRRPJVEZITSV-AZGAKELHSA-N	492.583	3.071	0	3	JGAF	
NCCCCNCCCCNCc1ccc(CNCCCCNCCCCN)c2ccccc12	29135425	VKMAVCXHSLFYBE-UHFFFAOYSA-N	470.750	3.236	0	1	JGAF	
COc1cc(Nc2ncc3ccn(-c4cccc(CCc5nnn[nH]5)c4)c3n2)cc(OC)c1OC	36348818	ZIAODHJYTZMILC-UHFFFAOYSA-N	472.509	3.488	0	1	JGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C)/C=C(\C)C(=O)O)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12	38264665	CTZHEJYWPUWXFG-HCXNQDLTSA-N	498.668	3.453	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](O)CC3)c1	40876543	DFCKDGKWUOLDAG-DHIUTWEWSA-N	470.522	3.413	0	1	JGAF	
O=C(NCc1cc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@H]1c1ccc(F)cc1	45336160	OZJLYYLVVVZYFG-RBZQAINGSA-N	482.577	3.180	0	1	JGAF	
CCN(C(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/N(C)C)C1)c1cccc(C)c1	59545804	OMTVBUJWMBEVHV-XUDAUXSOSA-N	460.600	3.278	0	1	JGAF	
CN1CCN(c2nc3sc4c(NCCN5CCOCC5)ncnc4c3c3c2CCC(C)(C)C3)CC1	64540646	SIOHURHDOQDICY-UHFFFAOYSA-N	495.697	3.250	0	1	JGAF	
Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)oc2cc(O)ccc2c1=O	71331342	DLSNZTOMRTVUFX-QFIPXVFZSA-N	484.508	3.034	0	1	JGAF	
CCOC(=O)c1c(C)oc2cc(OC(=O)c3ccc(OC)cc3)c(OS(=O)(=O)O)cc12	72105463	AUSAJDHRENAJMW-UHFFFAOYSA-N	450.421	3.327	0	1	JGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C(C)C	82237013	ZYWFEEZZOQMSPM-FGZHOGPDSA-N	493.048	3.156	0	1	JGAF	
Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1	95701748	DKAYKVYVRAVKTF-IECBHUPTSA-N	486.634	3.299	0	1	JGAF	
CN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@@H]1CO	95878132	ULADMOGJONTOQV-SNRMKQJTSA-N	455.349	3.151	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CC3)CC[C@@H]21	95889432	VFQVHMZVXMUJDT-CUWPLCDZSA-N	483.590	3.297	0	1	JGAF	
COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95891917	YSSOTBOETUWHJY-NYSBEXSLSA-N	474.460	3.161	0	1	JGAF	
Cc1ccc(-n2nc(-c3cncc(N4CCN(C)CC4)c3)cc2NC(=O)c2cnn3cccnc23)cc1	145872906	SIPYLADZVCPXTI-UHFFFAOYSA-N	493.575	3.290	0	1	JGAF	
COCC(=O)N1CCC(c2nccnc2O[C@H]2C[C@H](Nc3nc4ccccc4s3)C2)CC1	146075113	VUGQDKTVZKBQOL-CALCHBBNSA-N	453.568	3.461	0	1	JGAF	
NC(=O)c1cc(O)cc2c(NCc3cccc(NC(=O)c4ccnc(N5CCCC5)c4)c3)ncnc12	166975691	SCBRGKRRYRGFMN-UHFFFAOYSA-N	483.532	3.294	0	1	JGAF	
COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)n2)c(C)c1	167675066	PWIJFDYDPIMSCV-RBUKOAKNSA-N	455.412	3.109	0	1	JGAF	
CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=N[C@H](C)[C@@H](C)N3)[C@@H]2SC1	169290151	UAUCZSOMKAATEJ-RFVJQGCGSA-N	476.602	3.203	0	1	JGAF	
CC1(C)CN(c2ccc(Nc3ncc4c5cc[nH]c(=O)c5n(C5CCCC5)c4n3)nn2)CCN1	201261473	ANIRIVJQRBRNMG-UHFFFAOYSA-N	459.558	3.110	0	1	JGAF	
C[C@@H]1c2nnc(CF)n2[C@H](C)CN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F	208092066	MWHSAJKZFXFZTL-ZIAGYGMSSA-N	464.476	3.492	0	1	JGAF	
C[C@H]1CC(=O)N2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]12C(=O)N4C	238739014	SQFAENHNCOYHRZ-QPSLRDMESA-N	491.588	3.208	0	1	JGAF	
O=C(c1ccc(OCCOCCOCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1	473083623	OTYWHTIHPOQEPR-KAYWLYCHSA-N	485.596	3.491	0	1	JGAF	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1	586939922	UJCPHVVEPBFTFQ-SSDOTTSWSA-N	452.256	3.117	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccc(NS(=O)(=O)C(C)C)cc3)nc2c1	586950513	IKWPTCVVOSLQLV-UHFFFAOYSA-N	450.586	3.458	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@H](c1cnc3c(c1)c(C)nn3[C@@H]1CCS(=O)(=O)C1)CC2=O	587491557	LGMFYHUUGDJWOU-VFNWGFHPSA-N	455.536	3.464	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(-c3cccc(S(N)(=O)=O)c3)c(=O)c3ccccc23)c(O)c1	587667734	SFOWRLCJKBJASI-UHFFFAOYSA-N	464.547	3.252	0	1	JGAF	
COC(=O)CC(=O)Nc1cccc(NC(=O)c2cc(Br)c(Br)[nH]2)c1	653833226	JPLVYZJEXJPYKC-UHFFFAOYSA-N	459.094	3.294	0	1	JGAF	
CCSC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)OC(=O)c3c(F)c(F)c(F)c(F)c3F)[C@H]2[C@H]1C	653845111	QJKDINRXNJQAAP-VBPDCLQYSA-N	465.396	3.453	0	1	JGAF	
CCN1C=C(C(=O)OC)[C@]2(N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2ccc(C)nc21	962698374	HDHUZXJIMZEKJV-GCJKJVERSA-N	479.430	3.287	0	1	JGAF	
CCOC(=O)[C@@]1(CC(=O)c2c(C)nn(CC)c2C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962991496	JPFRGPYSRNETEP-NYHFZMIOSA-N	483.899	3.082	0	1	JGAF	
CC(C)C[C@H](C[P@](=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O	1772579152	BUDSAEMPVYFKML-DNVJHFABSA-N	473.554	3.050	0	1	JGAF	
COC(=O)[C@H]1[C@](C)([C@@H](CC(OC)OC)C(=O)OC)CC[C@H]2C(=O)O[C@H](c3ccoc3)C[C@]12C	1772579397	QRSNDFJDBBGKDP-NXGZAZRVSA-N	466.527	3.278	0	1	JGAF	
CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NCC(F)F)nc2C1	1772600908	RXQZHPDNUHUQAQ-UHFFFAOYSA-N	467.467	3.384	0	1	JGAF	
O=C(O)c1cn(Cc2ccc(-n3cccn3)cc2)c2cc(N3C[C@H]4CCNC[C@H]4C3)c(F)cc2c1=O	1857596321	MDDMYSXROBZKPE-MOPGFXCFSA-N	487.535	3.119	0	1	JGAF	
CN(C(=O)c1cc2c(C(=O)N3CCCCC3)n[nH]c2cc1O)c1ccc(N2CCOCC2)cc1	1857643691	XZAKFVDWQZYSCF-UHFFFAOYSA-N	463.538	3.008	0	1	JGAF	
O=C(NOCCO)c1cc2c(c(Cl)c1Nc1ccc(I)cc1F)OCC2	1857756709	DALRSJJGHSBUAJ-UHFFFAOYSA-N	492.672	3.416	0	1	JGAF	
CCN(CC)C(=O)[C@@H]1CCC[C@H](NC(=O)c2c(-c3ccccc3)noc2C)CN(C)C(=O)C1	2356401434	DXXAPAIMGBWIHY-UXHICEINSA-N	454.571	3.265	0	1	JGAF	
O=C1CCCN1c1ccc(S(=O)(=O)N2C[C@H]3ON=C(c4c(F)cccc4Cl)[C@@H]3C2)cc1	205209032	NMWQQDJGFUZXOH-CRAIPNDOSA-N	463.918	3.030	0	3	JGAF	
COC(=O)[C@@H]1[C@H](OC(C)=O)CC[C@H]2[C@@]1(C(=O)OC)CC[C@@H](C)[C@]21C[C@@H](c2ccoc2)O[C@@H]1OC	5839670	ACOXDRXRKBLMHL-UQGNGAPZSA-N	478.538	3.420	0	1	JGAF	
CN1CCN(c2nc(NCCCc3ccccc3)nc(N[C@H]3CCc4cc(O)ccc4C3)n2)CC1	13492554	KBOJOJGGAJJXER-QHCPKHFHSA-N	473.625	3.343	0	1	JGAF	
CC(C)OCCCNC(=O)[C@@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O	16032805	BBFGNXCGGDKCHC-NLFFAJNJSA-N	454.571	3.159	0	1	JGAF	biogenic
COc1cccc(Cc2cc(C)nn(CC(=O)NCc3ccc(Br)cc3)c2=O)c1	43066384	IMQNNHUJPRYAJO-UHFFFAOYSA-N	456.340	3.230	0	1	JGAF	
C[C@@H](O)c1cc2cnc(Nc3cc(C(=O)N4CCN(C)CC4)n(C)c3)nc2n1C1CCCC1	84670593	JZAIDLUIAGRFMY-MRXNPFEDSA-N	451.575	3.069	0	1	JGAF	
Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccc(Cl)cc2)c2cc(C(=O)O)ccc21	95558277	QZQHKYBVWBXBNA-QGZVFWFLSA-N	465.941	3.216	0	1	JGAF	
COc1cccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CC2CC2)O3)c1	95727381	QTELOAMSFJGCTO-LLJLJFOGSA-N	481.593	3.236	0	1	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CC2CCCC2)O1)NCc1ccc(Cl)cc1	95796897	CRLLQFKYKMFPBK-GSPCLOLRSA-N	451.007	3.146	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccc(Cl)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21	95893207	SDVZNQMNQVCLRJ-IMFGXOCKSA-N	458.898	3.448	0	1	JGAF	
CC(C)(CCCOCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1cccc(OC2CCCC2)c1	96172796	GHIXFLKZEUUHPO-UHFFFAOYSA-N	464.584	3.112	0	1	JGAF	
O=C(Cn1cnc2cccnc21)N1CCCN(c2scnc2-c2nc3ccccc3[nH]2)CC1	143836824	WLVJMVFDAXVEBG-UHFFFAOYSA-N	458.551	3.170	0	1	JGAF	
C/C1=C/C(=O)OC[C@]23CC[C@]4(C)C[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C/C(=O)OCC1)[C@@]3(C)[C@]21CO1	144020335	DHLOTDVOMHTPPN-BNSIAZCLSA-N	498.572	3.200	0	1	JGAF	
COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](NC(=O)CC(C)C)C2)C2CC2)c2ccccc21	145475422	NPNSFUVCVVSOOL-IRLDBZIGSA-N	468.642	3.309	0	1	JGAF	
CC(C)CN(c1ccccc1F)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1	145557676	ONJZMIIWXAYVEF-UHFFFAOYSA-N	484.615	3.480	0	1	JGAF	
CC[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)c2n1CCOC2)c1ncccn1	146150256	OXWIVDIRUYJSIO-BEFAXECRSA-N	451.502	3.320	0	1	JGAF	
C[C@H](CC(=O)O)NC(=O)c1ncc2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O	169711026	KYXUCCUMWKZDSV-MRXNPFEDSA-N	457.486	3.410	0	1	JGAF	
COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C[C@H](O)CO)c4)nc3c2)c1	204172179	FDEHCJCKFIQBIS-NRFANRHFSA-N	475.549	3.412	0	1	JGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](O)[C@H]2CC3=C4CC(=O)O[C@H](c5ccco5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O	263636277	DTWMLACXVXYHJD-LUABOPFOSA-N	486.561	3.127	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)N(C(=O)c3cnccn3)C2)c1	299885612	VSVHRHCRAZAKJI-CMNPXMMQSA-N	492.620	3.472	0	1	JGAF	
Nc1ccnc2[nH]c(-c3cc(I)ccc3I)nc12	587179424	XAKIJQRXYKCKKQ-UHFFFAOYSA-N	462.032	3.416	0	1	JGAF	
O=C(O)Cn1cc(I)c(-c2nc3c(C(F)(F)F)cc(F)cc3[nH]2)n1	587186254	TVDOHYXUECCBEV-UHFFFAOYSA-N	454.121	3.274	0	1	JGAF	
CN1CCN(c2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2S(C)(=O)=O)CC1	587529465	AJHABLPOUAPLJV-QHCPKHFHSA-N	454.592	3.427	0	1	JGAF	
CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587584407	XQADMNFSJDLXQY-SKDDIYDISA-N	455.463	3.434	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(-n4cnnn4)cc3)c(=O)c3ccccc23)c(O)c1	587667876	SLSYKVKCYXPDQY-UHFFFAOYSA-N	481.516	3.280	0	1	JGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCOCC3CC3)nc1-2	587783171	HGNAFFRNRGWOCX-UHFFFAOYSA-N	458.501	3.455	0	1	JGAF	
COC(=O)c1nc(N)sc1[C@]1(c2ccc(OC)cc2)N[C@H](C)Cc2c(OC)ccc(OC)c21	963612584	SPAOTSMXLPLELA-YEBMWUKDSA-N	469.563	3.364	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C3CC3)nc2)C[C@@H]1c1ccc(F)cc1	1772574561	XQYVKRFZBMTMEJ-HSZRJFAPSA-N	457.571	3.313	0	1	JGAF	
COC(=O)N1CCN(C(=O)Cc2ccc(F)c(Cl)c2)[C@@H]2[C@@H](N3CC[C@H](F)C3)CCC[C@@H]21	1772625289	HCXWLNBKXOVFKI-LDBRAYGESA-N	455.933	3.266	0	1	JGAF	
COc1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(Cl)c(Cl)c3)C(C)(C)O)nc(CO)c12	1772641482	LCUOTQQPCZEYRB-INIZCTEOSA-N	454.314	3.399	0	1	JGAF	
COC(=O)[C@]1(C)CCC[C@]2(C)[C@H](CCC(C)=C[C@H](O)[C@@H]3OC(=O)C=C3C)[C@](C)(O)C[C@H](O)[C@H]21	2356378147	XTBDCOLQKPTUSD-DNAWAGOMSA-N	464.599	3.063	0	1	JGAF	
COC(=O)[C@]1(C)CCC[C@]2(C)[C@H](CCC(C)=C[C@H](O)[C@@H]3OC(=O)C=C3C)[C@](C)(O)C[C@@H](O)[C@H]21	2356378148	XTBDCOLQKPTUSD-DPPDAWCQSA-N	464.599	3.063	0	1	JGAF	
CNC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C	2356578407	QKKKHPKVIADWRE-LADGPHEKSA-N	490.604	3.314	0	1	JGAF	
CC(C)[C@@]12CC[C@@]3(C)[C@@](O)(CC[C@@]4(C)Oc5cc(O)c6c(c5C[C@]43O1)[C@H](O)[C@H](C)OC6=O)O2	2356817288	DJKJZONOTLNZPL-BKEQSTOFSA-N	460.523	3.099	0	1	JGAF	
CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@H](CC(=O)O)[C@@H](CCN(C)c3ccccc3)C2)cc1	2356840391	MQIBPCLWDOVFSN-UXHICEINSA-N	473.595	3.273	0	1	JGAF	
COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)CN(C[C@H]3CCCO3)C(=O)[C@@]2(C)[C@H]1c1ccccc1	36389057	LMUZKFCZVHJYTN-AOKXXDQWSA-N	462.546	3.151	0	3	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	61922046	JFHVJEMAJAKKSY-DRSNIGMVSA-N	478.586	3.130	0	3	JGAF	
CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCN2CCOCC2)c1	4152465	HQHQWRMFDKAIIF-ILBGXUMGSA-N	467.566	3.024	0	1	JGAF	
C[C@@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1	4381738	JTGYPPQIRIXXRV-OPHFCASCSA-N	458.562	3.414	0	1	JGAF	
COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)C(C)=O)C(=O)[C@@H]2O)cc1	13450766	UHGWRWRWXSLVBG-LAUBAEHRSA-N	450.457	3.226	0	1	JGAF	
CC[C@H]1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1	28640157	FKCDNDBJVOQPJB-FQEVSTJZSA-N	468.985	3.386	0	1	JGAF	in-vivo
NCc1ccc2c(c1)nc(Cn1c(=O)n(CC(F)(F)F)c(=O)c3ccccc31)n2CCCCF	28824482	NSXPXMPNUBYBSF-UHFFFAOYSA-N	477.462	3.332	0	1	JGAF	
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC[C@@H](O)CN1CCOCC1	29559577	COMSCFFBTPULJA-HNNXBMFYSA-N	462.909	3.246	0	1	JGAF	
COCC(COC)Nc1cc(-n2nc(C(F)(F)F)c3c2CC(C)(C)CC3=O)ccc1C(N)=O	36741073	GBFSDLLZBRPCDE-UHFFFAOYSA-N	468.476	3.218	0	1	JGAF	
C[C@H]1CCCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1	58519592	QWYULBQCYGUSGL-UUOWRZLLSA-N	478.618	3.272	0	1	JGAF	
CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5	60027382	XGZZHZMWIXFATA-XHOWRZORSA-N	476.573	3.090	0	1	JGAF	
CC[C@@H](COC)Nc1nc(N2CCCN(C(=O)c3ccncc3)CC2)nc2cc(OC)c(OC)cc12	82118953	GJDMIHRKIXXTMY-IBGZPJMESA-N	494.596	3.231	0	1	JGAF	
CCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(C)=O)CC1(CCN(C(C)=O)CC1)O2	82181985	DPIUSDGEIAHKPE-QHCPKHFHSA-N	473.614	3.306	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O	82212412	RUWJPSRMKQLVJO-NMIHRBCNSA-N	475.655	3.403	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95731571	OSFPASGWEYOZJM-HOIFWPIMSA-N	472.561	3.159	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@H]21	95892107	YQKQVGSXJQSTBB-PFATUAPWSA-N	491.588	3.307	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1)NCCc1ccccc1	95900864	YWCZLJIWAJYPHK-YRGRZTQCSA-N	464.562	3.169	0	1	JGAF	
Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CO)nc3)cc(N(C)C3CCOCC3)c2C)c(=O)[nH]1	98185699	BCYLZDNYCPIELL-UHFFFAOYSA-N	490.604	3.400	0	1	JGAF	
COCCC[C@@H]1c2c(C(=O)N3CCOCC3)nn(-c3ccccc3)c2-c2ccccc2S1(=O)=O	112931384	UEZIQNZPMYHYHA-OAQYLSRUSA-N	481.574	3.267	0	1	JGAF	
NC1=N[C@@](c2cc(NC(=O)c3ccc(Br)cn3)c(F)cc2F)(C(F)F)COC1	113657230	JFBAPCCCHNRWQY-KRWDZBQOSA-N	461.213	3.222	0	1	JGAF	
NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCCCC2)C(=O)C2(O)CC2)c1	117296892	JJSPYEQTLMLNOU-BKFWDETESA-N	453.627	3.430	0	1	JGAF	
OC[C@H]1CN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CCN1	117684251	RFAWPWYZMATDPU-OAHLLOKOSA-N	462.533	3.143	0	1	JGAF	
C[C@@H]1CN(Cc2cn[nH]c2-c2ccc3c(c2)CNC(=O)C3)CCN1c1ccc(C(F)(F)F)cn1	144000763	VQQWXCJGARFUOZ-OAHLLOKOSA-N	470.499	3.374	0	1	JGAF	
NCCOc1c(-c2ccc(N3CCOCC3)c(Br)c2)[nH]c(=O)c2cc(F)ccc12	149203969	POAFYPSDLXGQBX-UHFFFAOYSA-N	462.319	3.271	0	1	JGAF	
CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCCS(=O)(=O)O)c2)C1	167432167	XBASOQVZUDOLDO-QGZVFWFLSA-N	493.434	3.127	0	1	JGAF	
c1ccc([C@@H](CN2CCC(N3CCCCC3)CC2)N2CCN(CCn3ccnc3)CC2)cc1	198331807	HFZGXCAYNDAFLN-HHHXNRCGSA-N	450.675	3.192	0	1	JGAF	
Cc1[nH]c(/C=C2\C(=O)Nc3ncc(Br)cc32)c(C)c1C(=O)NCCN1CCCC1	473249613	WUPBWYCDSSFCQI-YBEGLDIGSA-N	458.360	3.107	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](CCSC)NS(=O)(=O)c3ccccc3)[nH]c2c1	586934501	AHTWRAIJHOUNBP-LJQANCHMSA-N	496.680	3.366	0	1	JGAF	
Cc1cc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1C	586934643	HTQYIJAREUPWRL-HXUWFJFHSA-N	465.579	3.294	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)N[C@@H](C)CC)cc3)nc2c1	586937521	FYAGEFJZWLQSIG-HNNXBMFYSA-N	464.613	3.385	0	1	JGAF	
COc1cc(OC)c2c(c1)C(=O)N(C1CC1)C(=O)[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587584445	YDPMNCLTVOQTMH-CUNXSJBXSA-N	487.464	3.411	0	1	JGAF	
O=C(Cc1csc(N2CCOCC2)n1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587662404	ZSVLJEJBNWQJJG-UHFFFAOYSA-N	450.495	3.379	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(CCC(=O)O)c1cc(F)ccc12	587735954	VTRYOZILTYRZEW-WVDJIFEKSA-N	451.267	3.326	0	1	JGAF	
COCCCNC(=O)C1=C(N)Oc2ccccc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587755732	OVRKSAVZZGAQJT-ZLOXQWCVSA-N	490.373	3.081	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H]1OC(C)(C)O[C@@H]1CO[C@]21COC(C)(C)O1	587840252	XLJJGOGDVJUHGZ-AXJWTGRMSA-N	472.351	3.347	0	1	JGAF	
O=C(O)Cc1c(CC(=O)O)c(O)n(-c2ccc(Br)cc2OCc2ccccc2)c1O	587939492	FKKPLRMLSRPEIY-UHFFFAOYSA-N	476.279	3.484	0	1	JGAF	
Nc1ncc(-c2cc([C@H]3CC[C@H](N4CCOCC4)C3)nc(N3CC[C@H](F)C3)n2)cc1OC(F)F	653748712	KMFOIWZTOHMJCH-XIRDDKMYSA-N	478.519	3.239	0	1	JGAF	
CNC(=O)COc1cccc([C@@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)c1	963149326	UOOJEFWMQRUOQW-RUZDIDTESA-N	475.545	3.199	0	1	JGAF	
CN1C(=O)[C@H]([C@]2(C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)C(=O)c2ccccc21	963155849	ZEVTXEJGPBQGSI-NXHTTZLHSA-N	471.535	3.080	0	1	JGAF	
CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc([C@H](O)C(F)(F)F)ccc4C3)n2)c1	1772581397	UNWUTZJGVFYTGG-SFHVURJKSA-N	458.444	3.133	0	1	JGAF	
Cc1ccc2c(c1)[C@@]1(CC2)NC(=O)c2c3c(c(O)c(=O)n21)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3	1772634541	HSSXHSFTSIENJK-SANMLTNESA-N	493.922	3.244	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)C[C@H]1c1ccc(F)c(F)c1	1772643540	DHELUAVHLULBNQ-INIZCTEOSA-N	493.454	3.186	0	1	JGAF	
Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@](C)(CO)c1nc(CO)cs1	1772656932	KOWDQKTZPFUFIM-QHCPKHFHSA-N	488.516	3.086	0	1	JGAF	
Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)CC(=O)O)cc3c2[nH]c2ccccc23)cc1	1857578363	XGGWOWJCNPDDQW-UHFFFAOYSA-N	458.517	3.289	0	1	JGAF	
CCC(=O)c1c(O)c(C[C@H]2C(=O)[C@H](C(=O)CC)C(=O)C(C)(C)C2=O)c(O)c2c1OC(C)(C)C=C2	2356319739	BZUFZVRJISCZEM-KSSFIOAISA-N	470.518	3.376	0	1	JGAF	
COc1cc(CC[C@@H](O)CC(=O)[C@@](CO)(Cc2ccc(O)c(OC)c2)c2cccc(O)c2)ccc1O	2356355024	RDDHBOKCIKWZSM-SKCUWOTOSA-N	496.556	3.246	0	1	JGAF	
CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](O)[C@H](OC(=O)C=C(C)CC(=O)O)C[C@H](C)[C@@H]2[C@]1(C)C(=O)CCO	2356537366	PRBYUWKAOZFGIV-KURFWDCDSA-N	450.572	3.142	0	1	JGAF	
C[C@H](O)[C@H](NC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O	2356819641	FDLBWFQZCBIUPV-YXINRRLVSA-N	493.685	3.344	0	1	JGAF	
C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356827056	HMXPOCDLAFAFNT-QBOYEQBVSA-N	499.714	3.397	0	1	JGAF	
CCCS(=O)(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)NC3CC3)[C@H](O)[C@H]1[C@@H]2C	3840831	GHXWUKLYMSNODL-LAQVDHFBSA-N	469.673	3.263	0	1	JGAF	biogenic
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1	4296531	DABIOTXAVASCOQ-FHZYATBESA-N	471.941	3.186	0	1	JGAF	
CCc1ccccc1NC(=O)CN1C(=O)[C@H]2CCCN2c2ccc(S(=O)(=O)N(CC)CC)cc21	8602803	TYFFYJLMHNMNNG-JOCHJYFZSA-N	484.622	3.234	0	1	JGAF	
O=C(COCC(=O)Nc1nc(-c2ccccn2)cs1)Nc1nc(-c2ccccn2)cs1	9369246	FMUNTFHGDPWMEB-UHFFFAOYSA-N	452.521	3.317	0	1	JGAF	
COCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Br)cc2)C1=O	15954639	PMNCMCFUFDBIAD-DENIHFKCSA-N	468.351	3.262	0	1	JGAF	biogenic
C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccnc(F)c5)C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	34867415	QFXMZPMETHFAKP-GANJCFIZSA-N	495.595	3.098	0	1	JGAF	
CCOc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1	38211751	APWQZAPNNAEDMQ-UHFFFAOYSA-N	493.586	3.114	0	1	JGAF	
NC(=O)CCn1c(=O)c(-c2cccnc2)nc2cnc(NCc3ccc(Cl)c(Cl)c3)nc21	40972326	IXCKPZGMHUZWAH-UHFFFAOYSA-N	470.320	3.043	0	1	JGAF	
O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2)CC1)Nc1cccc(F)c1	43528180	MHVRDDWJTJHHSK-TYBLODHISA-N	451.590	3.480	0	1	JGAF	biogenic
CN(C[C@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CCN(Cc2ccc(F)cc2)CC1	66251836	LZKCVDFUJYJDRB-DEOSSOPVSA-N	459.516	3.180	0	1	JGAF	
O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2cncnc2)cn1	95584464	OKZCLTDWJOIUIF-UHFFFAOYSA-N	474.571	3.464	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O	95700947	UYHVMFVJXJRMHG-OHUGHZGNSA-N	496.633	3.044	0	1	JGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccccc1)O2	95819235	ZPQZMRPPCAYKJS-UZINWLIJSA-N	496.652	3.498	0	1	JGAF	
CO[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN(C(=O)Nc1ccccc1F)[C@@H](C)CO	95898945	IMMALVOVYMCCKV-SELNLUPBSA-N	495.617	3.321	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccncc1	95899519	RVESGBPUVNHQRV-IFPZXYOKSA-N	494.592	3.237	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCCc1ccccc1	95901157	KUKNCGQWKNNNLJ-BBVYRSAVSA-N	493.604	3.494	0	1	JGAF	
COCCn1c(=O)nc(-c2ccnc(N3CCN(C)CC3)c2)c2oc3ccc(Br)cc3c21	96909984	XKJDRKDIOXSRBK-UHFFFAOYSA-N	498.381	3.365	0	1	JGAF	
Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2Cl)[C@H](N)CC3)cn1	199978678	JYDWRISVSQGHIN-JTHBVZDNSA-N	475.014	3.031	0	1	JGAF	
CC1=CC(=O)O/C1=C/[C@H](O)[C@@](C)(O)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(C(=O)O)[C@@H]2CC[C@@]1(C)O	238770405	YHWTVTZOKPMZJZ-MQOUZSGFSA-N	450.572	3.324	0	1	JGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](O)[C@H]2CC3=C4CC(=O)O[C@H](c5ccco5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O	263636278	DTWMLACXVXYHJD-STTGYLRRSA-N	486.561	3.127	0	1	JGAF	
COc1cc(Br)c([C@@H](N)c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1OC	586974206	CWSVWEFJQVBTIJ-HXUWFJFHSA-N	460.376	3.143	0	1	JGAF	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)c1	587230543	HRAFUWWWXLZMGX-UHFFFAOYSA-N	472.549	3.342	0	1	JGAF	
CN1C=N[C@@H]2[C@H]1C(=O)N(CCCC[C@]1(C)CC(=O)c3ccc4c(c3O1)CCCC4)C(=O)N2C	587519253	WXIPEFKLMGOQKJ-UWDQQESISA-N	452.555	3.022	0	1	JGAF	
COC(=O)C1=NN(c2ccc(OC)cc2)C(=O)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587590870	ZROWWMWRGJFEHA-QFQXNSOFSA-N	488.452	3.067	0	1	JGAF	
COc1ccc2c(c1OC)[C@@](C)(C1=CC(=O)N(c3nn(C(C)=O)c4ccccc34)C1=O)N(C)[C@H](C)C2	962623866	CLTHEELQNBBFGK-YVORESIASA-N	488.544	3.305	0	1	JGAF	
CC(=O)[C@H](CS(=O)(=O)c1ccccc1)[C@]1(C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962971203	HEBWPUQWGMUQDV-LFRPXUGBSA-N	471.909	3.111	0	1	JGAF	
COc1ccc(OC)c([C@@]2(C)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c1	963731820	PNYGMJTZYJXYCK-IBGGVINMSA-N	490.556	3.081	0	1	JGAF	
COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N[C@@H](N)N(Cc2ncco2)C1=O	1772634390	WSWJNRWRNUTANC-OODADGDHSA-N	450.583	3.218	0	1	JGAF	
CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc2c(c1)[C@@H]1C[C@H](N2)[C@H](O)CO1	1857552299	BICVGZIZTMOLHN-AFXVXQJMSA-N	496.633	3.188	0	1	JGAF	
CCn1c2c(c(=O)n(Cc3ccc(Br)cc3)c1=O)CN(Cc1ccccc1)CC2	1857556326	GIPVYMAHVZIMHG-UHFFFAOYSA-N	454.368	3.399	0	1	JGAF	
O=S(=O)(c1cc2c(=Nc3cc(F)c(F)c(F)c3)[nH]n(C3CC3)c2cc1F)N1CCC(O)CC1	1911586893	JIGBGUGINYXYKX-UHFFFAOYSA-N	484.475	3.239	0	1	JGAF	
CC1=C(C)[C@H](O)[C@@H]2C=CC[C@@H](C)C[C@@](C)(O)C=C[C@@H](O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]13	2356382262	UMHVFKLUODBPSC-CSKJEXCKSA-N	451.607	3.311	0	1	JGAF	
COc1cc(O)cc([C@@H]2O[C@H](c3ccc(OC)c(O)c3)[C@H](COC(C)=O)[C@@H]2COC(C)=O)c1	2356602836	NECLHCKPSOSEPU-JDBUVZGPSA-N	460.479	3.286	0	1	JGAF	
C[C@]1(C(=O)NS(=O)(=O)c2cccs2)CCN1C(=O)CCc1ccc(Cl)cc1Cl	61905587	HPOJYUFHVQVABX-GOSISDBHSA-N	461.392	3.484	0	3	JGAF	
CCc1nc2ccc(C(=O)NCCOc3ccc(OC)cc3)cn2c1N(C)Cc1nccn1C	61908313	JVYVBEPBQYHHBG-UHFFFAOYSA-N	462.554	3.084	0	3	JGAF	
Cc1c2c(OCCCCN3CCN(c4ncccn4)CC3)nn(C)c(=O)c2c(C)n1-c1ccccc1	1659187	GHMDPEPBXWRLFP-UHFFFAOYSA-N	487.608	3.112	0	1	JGAF	
O=C(N[C@H](Cc1cccc2ccccc12)C(=O)NCCc1c[nH]cn1)C1Cc2ccccc2C1	13586990	SCTKIRVLFRCMEU-AREMUKBSSA-N	452.558	3.364	0	1	JGAF	
COc1ccc2c(c1F)[C@]1(CC(O)=NC1=O)C(=O)N(Cc1ccc(Br)cc1F)C2=O	13737586	LZBHFGUSTFFZFW-FQEVSTJZSA-N	479.233	3.043	0	1	JGAF	
O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cccs2)c1	13803222	ZMNAHKMVEDGEFB-DENIHFKCSA-N	498.649	3.461	0	1	JGAF	
O=C1[C@@H]2[C@H](C(=O)N1CCN1CCN(C(c3ccccc3)c3ccccc3)CC1)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12	22933084	ZEABYCXQNJNAHU-DOYJOHMCSA-N	467.613	3.447	0	1	JGAF	
COc1ccc(C(C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccc(OC)cc2)cc1	26824669	PBLFIWYLJNNORA-DEOSSOPVSA-N	486.590	3.368	0	1	JGAF	
COc1ccc2c(c1)c(CC(=O)NN1CCC[C@H]1CO)c(C)n2C(=O)c1ccc(Cl)cc1	28759512	IBWROCWYMVFROI-SFHVURJKSA-N	455.942	3.331	0	1	JGAF	
C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)NCCN(C)C)n2C)c1ccccc1	28822404	PIVJMAKIXQYHOB-KRWDZBQOSA-N	483.580	3.167	0	1	JGAF	
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(N2CCN(C(C)=O)CC2)c1	28966097	CGYHHHYPYXCZEK-UHFFFAOYSA-N	484.940	3.491	0	1	JGAF	
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ncccc2c1	72174428	RUOVAJPKWFGNRT-FTJBHMTQSA-N	488.632	3.397	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Cl)ccc5[nH]4)nn3C)nc2n(CCC)c1=O	73312830	CFBQPTSLYXMALX-UHFFFAOYSA-N	496.959	3.216	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1cccc(OC)c1OC	82193812	PZTMVPQZLGRAMF-QQPMMJOVSA-N	452.551	3.473	0	1	JGAF	
O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2cccc(OCc3cccnc3)c2)o1	84705245	RQBBUJRXWQTRBZ-UHFFFAOYSA-N	473.493	3.271	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2ccncc2)C[C@H]1C	95687793	XGJDEMLFYZDHTE-YTZAWJCFSA-N	454.571	3.046	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cncnc1)[C@@H](C)CO2	95688742	LZTQTXILMDYHIK-IMWIBFENSA-N	498.628	3.014	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1cncnc1)[C@H](C)CO2	95688743	LZTQTXILMDYHIK-KHCICDEESA-N	498.628	3.014	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)Cc1ccccc1	95846297	IJMUFGMZKTZRQC-IECBHUPTSA-N	465.594	3.387	0	1	JGAF	
COc1cc(/C=C2\NC(=O)[C@@H]3Cc4c(OC)c(C)c(OC)c(OC)c4[C@@H]2N3C)c(OC)c(C)c1OC	102964546	AIYZHTPXACEKKY-GQQAKVJGSA-N	498.576	3.424	0	1	JGAF	
CC[C@@H](C)OC(=O)CCCN1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1	103200960	JYXBXNIHKKHMOP-MRXNPFEDSA-N	453.971	3.330	0	1	JGAF	
Cn1cc(S(=O)(=O)NCCOc2cccc([C@H](Cc3ccccc3)CN3CCCC3)c2)cn1	114260681	GFQRVCSFIYLUDD-HSZRJFAPSA-N	468.623	3.200	0	1	JGAF	
O=C(c1cc(F)ccc1-c1ncccn1)N1C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C1	116824034	SGEWRYASUNHRFF-KBPBESRZSA-N	458.419	3.300	0	1	JGAF	
C[C@H]1COCCN1c1cc(-c2ccc3[nH]ccc3c2)nn2c(C3CCN(S(C)(=O)=O)CC3)cnc12	208380147	INKMKUAECJDXSL-KRWDZBQOSA-N	494.621	3.242	0	1	JGAF	
Cc1cncc(-n2c([C@@H](Nc3nc(N)nc(N)c3C#N)C3CC3)nc3cccc(Cl)c3c2=O)c1	220883531	ABUIRTSLQKMSHW-SFHVURJKSA-N	473.928	3.132	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H](CO)CC(C)C)c1	299884026	SJRNAPHKEJELPU-BGWNEDDSSA-N	490.641	3.407	0	1	JGAF	
CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3ncc(I)cc3[nH]2)cc1	586939881	SUVIFWIJASHMLO-SNVBAGLBSA-N	456.309	3.306	0	1	JGAF	
O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cc(Cl)ccc4O)CC3)c(F)cc2c1=O	653687560	IDUQWBMGIBGNKI-UHFFFAOYSA-N	485.899	3.495	0	1	JGAF	
O=c1oc2ccc(Br)cc2c(=O)n1-c1ccc(I)cc1F	653823118	AOQSIKVVMDXCDF-UHFFFAOYSA-N	462.012	3.450	0	1	JGAF	
COC(=O)[C@@H]1C[C@]2(CCN1C(=O)c1ccccc1)c1cc(OC)c(OC)cc1C[C@H](C)N2C	962638227	PDLFVWQPLACPPF-WOILTVAASA-N	452.551	3.253	0	1	JGAF	
C[C@@H]1CN(C(=O)c2cc(Cc3nnc(O)c4ccccc34)ccc2F)Cc2nnc(CF)n21	1772588404	NCVASQJZWCCSRY-CYBMUJFWSA-N	450.449	3.343	0	1	JGAF	
CCn1cc(Nc2cc(-n3cnc4cc(Cl)cnc43)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1	1772617354	LNYZGGNVNXQBIV-GOSISDBHSA-N	486.939	3.268	0	1	JGAF	
CC[C@H](C)[C@@H]1NCCCCCCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O	1772641550	RDONEVHLXOBAHH-WMIMKTLMSA-N	472.674	3.036	0	1	JGAF	
CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccccc2C(=O)NCCNC(=N)N)c1	1857536416	OCNBXFBDRWMKDR-UHFFFAOYSA-N	473.643	3.295	0	1	JGAF	
Cc1nn(CCOCCOCCN)cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1	1857563231	NJNBEEGJKOFJCB-HXUWFJFHSA-N	451.615	3.425	0	1	JGAF	
O=S(=O)(c1ccc2c(c1)c(=Nc1cc(F)c(F)c(F)c1)[nH]n2C1CC1)N1CCC(O)CC1	1911586491	NCVBVYTYRIFOIR-UHFFFAOYSA-N	466.485	3.099	0	1	JGAF	
Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC(C)(C)C)c2cccc(C)c2C)cc1	20097681	YGLWURAPVMWHNZ-XIFFEERXSA-N	471.623	3.247	0	3	JGAF	
CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)CN(Cc3ccc(F)cc3)C(=O)[C@@]12C	36389022	LLIILIPXPBXMAD-BLZYYQICSA-N	466.509	3.006	0	3	JGAF	
O=C(Nc1ccc(F)cc1)[C@@H](c1cc2ccccc2o1)N1CCN(CC(=O)N2CCCC2)CC1	95567635	SQJKWDKEHMHLKQ-RUZDIDTESA-N	464.541	3.492	0	3	JGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](CC(C)C)C(=O)N2	756061	HLFQJIYHTJCORF-JWQCQUIFSA-N	498.668	3.201	0	1	JGAF	
CNC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21	768168	HQBGINSBLGQSDP-JOCHJYFZSA-N	482.556	3.013	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@H]2C(=O)NCCN2CCOCC2)cc1	769411	BSMHODGJVWNGSI-AHKZPQOWSA-N	472.589	3.446	0	1	JGAF	
O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2ccsc2)c1	13803139	RIURMXCCOAPSBY-XXBNENTESA-N	498.649	3.461	0	1	JGAF	
COc1c(C=O)c(O)c2c(=O)oc(C)cc2c1-c1c(C)c(C(=O)O)c(O)c2c(=O)oc(C)cc12	14767539	KPBSAIORUZCFKI-UHFFFAOYSA-N	466.398	3.422	0	1	JGAF	biogenic
O=C(COc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12)N1CCOCC1	29041317	ZAQZAEDWCJFCFX-UHFFFAOYSA-N	495.543	3.404	0	1	JGAF	
C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCc2ccccc2)C(=O)N2CCC(CCO)CC2)C1	29337601	WGSDGZJCHWLYNG-YKSBVNFPSA-N	499.677	3.191	0	1	JGAF	
C[C@@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	29555503	PNHRJAUECMFZID-ZBLYBZFDSA-N	496.611	3.302	0	1	JGAF	
CC(C)OC(=O)N1CCC(Oc2cc(Nc3ccc(S(C)(=O)=O)cc3F)ncn2)CC1	35984846	PSTAUCWYFNORSZ-UHFFFAOYSA-N	452.508	3.151	0	1	JGAF	
Cn1cc(C2=C(c3nn(CCCn4cccc4)c4ncccc34)C(=O)NC2=O)c2ccccc21	43015788	FAKXOEKPUFDOFH-UHFFFAOYSA-N	450.502	3.382	0	1	JGAF	
O=C1NC2(CC2)Cc2[nH]c3c(c21)CCc1cnc(-c2ccc(OCCN4CCOCC4)cc2)cc1-3	72111369	SARIWGYGUMNBIO-UHFFFAOYSA-N	470.573	3.372	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccncc1)C[C@H](C)[C@H](OC)CN(C)C2=O	95687069	XFKLJGWRKGIZHI-AXHZCLLHSA-N	468.598	3.436	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2ccccc2)C[C@@H]1C	95691179	YAGNFVDOBCIATK-XFAGBWLFSA-N	467.566	3.291	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C(=O)CC1CC1	95701043	CDIPOTWMFOXQGV-JXQFQVJHSA-N	486.634	3.381	0	1	JGAF	
O=C(C[C@@H]1C=C[C@@H](NC(=O)Cc2cccnc2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95797926	LCLLWPCHCVVJRT-GVAUOCQISA-N	457.530	3.121	0	1	JGAF	
COC(=O)c1ccc(CN2CC(=O)N3[C@H](C2)[C@H](c2ccc(-c4ccccc4F)cc2)[C@@H]3CO)cc1	95798074	WMHJETGCEBHJCT-OBDYRVMHSA-N	474.532	3.450	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(C)=O)CC31CCN(C(=O)c2cccc(F)c2)CC1	95865542	VGWVGJWZGKPSQT-QFIPXVFZSA-N	465.525	3.385	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1	95886593	TYKLKFXPLGHACD-STEAMIEHSA-N	474.385	3.051	0	1	JGAF	
COc1cccc(NC(=O)C[C@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)c1	95887975	PTZCLHRRZULPCZ-BKULYWANSA-N	493.560	3.453	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4F)cc3C(=O)N2C)O1	95888197	NTWYNCZCGIYGQZ-AQKFKSFVSA-N	484.528	3.377	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCCc1ccccc1	95901754	XBPCNRNKOXKUQA-DFICYWPVSA-N	464.562	3.169	0	1	JGAF	
CC(C)[C@@H](NC(=O)[C@@H]1CC[C@@H](N)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1	96272221	QXDGTGQXDUXRFU-YBNJHJSASA-N	450.023	3.054	0	1	JGAF	
COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)[C@@H]3O	100772962	WEIYXEFMCIRZHC-KHLOYCJOSA-N	479.577	3.192	0	1	JGAF	endogenous,in-man
NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@@H](Nc4cc(C(F)(F)F)ccn4)C1)[C@@H](C3)C2	101371275	URHJIWIOXIKZOG-JJUJPKHYSA-N	452.477	3.403	0	1	JGAF	
CONC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(COC(C)=O)nn1-c1ncccc1Cl	103204748	AQWVXYDIXCEHPV-UHFFFAOYSA-N	492.319	3.489	0	1	JGAF	
O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(F)(c2ncc(C(O)(CO)CO)cc2Cl)CC1	141053588	CPLJWHNUMYKXQX-UHFFFAOYSA-N	491.869	3.419	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccccc21	148170620	FQGQRRBXEYLVLL-BEFAXECRSA-N	457.893	3.482	0	1	JGAF	
O=C(CCc1ccccc1)N[C@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	169692978	SODRQESUEWMWQE-FCTMAOEZSA-N	474.601	3.074	0	1	JGAF	
COC[C@H](C)Oc1ncccc1Nc1ncnc2sc(C(=O)NCCCN(C)C)c(C)c12	169708374	WVVBFFAOXONVIH-AWEZNQCLSA-N	458.588	3.234	0	1	JGAF	
CCCc1c(O)c2[nH]c(-c3ccc(OCC(=O)NC4CC(C)(C)N([O])C(C)(C)C4)cc3)nc2[nH]c1=O	169727083	BPULEUZGCZVEJZ-UHFFFAOYSA-N	496.588	3.438	0	1	JGAF	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccc(O)cc34)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1ccccc1	504122501	YWCNVCLVXXKACE-KVOKEACQSA-N	478.508	3.041	0	1	JGAF	biogenic
COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CCC[C@]21C	653735638	BOATZJQOVLURDZ-KXFKNRECSA-N	462.539	3.149	0	1	JGAF	
CCCCN[C]1NC2=C(C[C@]3(C)CC[C@H]([C@H](C)C(=O)N4CCN(C)CC4)[C@H](O)[C@H]3[C@H]2C)S1	2356843209	YBUWIEIVDWTTMT-UTWSYRPWSA-N	463.712	3.214	0	1	JGAF	
COc1ccccc1N1CCN(CCCNC(=O)c2ccc(I)cc2)CC1	13526176	GLMUYARIPQRMIW-UHFFFAOYSA-N	479.362	3.242	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCc3c(Cl)ccc(Cl)c3C2)cc1N1CCNCC1	27651311	WIGRWVDYGPCQQT-UHFFFAOYSA-N	456.395	3.159	0	1	JGAF	
NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@H]2c2c[nH]c3ccc(C(=O)O)cc23)cc1	29061094	HLYJTUSOTOYTMX-INIZCTEOSA-N	452.414	3.383	0	1	JGAF	
CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2nc3ccccc3[nH]2)c1	49051509	XCYBGONTYDYPCS-UHFFFAOYSA-N	471.487	3.006	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@@H](N)CC3)c1	68245435	YSXFBOGHEAWZKG-YADHBBJMSA-N	475.014	3.031	0	1	JGAF	
COc1ccccc1CNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	82196952	WPFXDUWLQDJRMS-LADGPHEKSA-N	474.561	3.034	0	1	JGAF	
CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(-c4nnc(O)o4)c3)cnc2[nH]1	84687920	DAQNJIAUGLWOSD-UHFFFAOYSA-N	484.398	3.335	0	1	JGAF	
COc1ccc(-c2cn(CC[C@@H]3CC[C@@H](NC(=O)Nc4ccc(F)cc4)[C@H](CO)O3)nn2)cc1	95601319	KRKKQZQOOOXOMI-XJUOHMSHSA-N	469.517	3.213	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)OC[C@@H](C)NC[C@H](C)[C@@H](OC)CN(C)C2=O	95692081	QTTOBGDGRJHAMA-MFEFFIJZSA-N	455.555	3.041	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1	95699748	ZGQISZBVCMDRCA-KHCICDEESA-N	485.625	3.144	0	1	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2nccs2)O1)N1CCC(Cc2ccccc2)CC1	95887573	XKLJDQDBSRSGED-FQUZAXHOSA-N	499.677	3.124	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NC3CCCC3)O[C@@H]1CO2	95891871	LQKUFEFGQNIODA-CZTZKLFOSA-N	457.571	3.255	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NCC1CC1	95900473	TUZKBHQBMODFEV-NROSNUSPSA-N	451.523	3.241	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccc(F)c1	95901694	OPNBGVGHIKRRPP-VUHNXCBZSA-N	468.525	3.265	0	1	JGAF	
COc1ccc(C2=NN(c3ccc(S(=O)(=O)NC(=O)NCc4ccccc4)cc3)C(=O)CC2)cc1	103206686	LPILFFJQFSSYFA-UHFFFAOYSA-N	492.557	3.414	0	1	JGAF	
O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCN1CCCC1)C21CC1	168255529	GEHNGRAWRVBYMJ-IYWMVGAKSA-N	458.400	3.428	0	1	JGAF	
CN1CCC2(CC1)C(=O)Nc1ccc(-c3ccc4n[nH]c(Cc5ccc6ncccc6c5)[n+]4n3)cc12	169726232	XQTPYGHHUSWWRA-UHFFFAOYSA-O	476.564	3.265	0	1	JGAF	
CC(C)[C@H](CNc1cc(Nc2cccc(Cl)c2)nc2c(/C=C3\NC(=O)NC3=O)cnn12)N(C)C	205014497	XDPGOUIWFWSGML-QGEBHBTGSA-N	482.976	3.305	0	1	JGAF	
Nc1ncnc(N2CCN([C@@H](CN3CCC3)c3cccc(C(F)(F)F)c3F)CC2)c1-c1cn[nH]c1	219304379	QKOUTCCVXKYURA-SFHVURJKSA-N	490.509	3.176	0	1	JGAF	
CO[C@@H]1CCCN(c2ncc(F)c(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)C1	261177038	VCWWBGLOCGZJCR-ZLGUVYLKSA-N	457.550	3.086	0	1	JGAF	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](C)CO	299879165	KHZGVTSCUDRNET-CTUHWIOQSA-N	491.588	3.380	0	1	JGAF	
CC(=O)c1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCC(=O)N2CCC2)cc1	474608444	LXNWXBPLKISFDZ-PFHLPCBSSA-N	487.666	3.155	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C)c(Br)cc3[nH]2)[C@H](C)O)cc1	586939477	URGLYYKYYWSXRL-GTNSWQLSSA-N	454.346	3.043	0	1	JGAF	
O=C(O)CCN(CCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)Cc1ccccc1	587193569	MCUXIZGOPHKIOS-UHFFFAOYSA-N	455.458	3.376	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(CCOCC4CC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587783070	FROZAHNVIYZXJY-UHFFFAOYSA-N	481.578	3.131	0	1	JGAF	
Cc1ncc(COP(=O)(O)O)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1O	587850065	OTASVOWKAVBFET-ZKANADHPSA-N	461.224	3.230	0	1	JGAF	
O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccnc4Cl)CC3)c(F)cc2c1=O	653687677	XZRGNFBQKATYLE-UHFFFAOYSA-N	470.888	3.185	0	1	JGAF	
COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4cccc(C)n4)nn3)ccc2O)c1	653726718	VMTOOEVCMGLZGG-UHFFFAOYSA-N	458.478	3.327	0	1	JGAF	
Cc1nc2c(s1)[C@]1(CCC2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963666146	KEBZUYPICQDBAV-YBXDKENTSA-N	477.586	3.145	0	1	JGAF	
Nc1c(Cl)cccc1[C@@H]1c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963683415	BAGSZFFKDJAEQJ-QNWVGRARSA-N	465.937	3.125	0	1	JGAF	
O[C@H](CNc1cc(-c2ccc3ncn([C@H]4CCNC4)c3c2)ccn1)CN1CCc2ccccc2C1	1772603220	IFWUTOHKQIYDAE-LOSJGSFVSA-N	468.605	3.464	0	1	JGAF	
O=C(N[C@H]1CC(F)(F)C[C@H]1Nc1ncc(C(F)(F)F)cn1)c1ccccc1-n1nccn1	1772608647	PUQHWAAVNWPHCN-UONOGXRCSA-N	453.375	3.084	0	1	JGAF	
COc1cccc(S(=O)(=O)N2CCCN(c3ccn4cc(-c5ccc(F)cc5)nc4n3)CC2)c1	1857624853	SHHORDITMDYOBP-UHFFFAOYSA-N	481.553	3.445	0	1	JGAF	
C[C@H](O)CCCCCCCCCCCCC[C@H](CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O	2356825085	HBVOFRPVBQZAOZ-MINDJIHWSA-N	462.624	3.126	0	1	JGAF	
CSCC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N1CCCCC1	4260525	CGPKLKKBIKXMPQ-FJPMOXAOSA-N	495.711	3.263	0	1	JGAF	biogenic
COC(=O)c1ccc([C@@H](NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)NCCO)cc1	8021301	DFXMXAPLJSKCGM-JPCOOOFRSA-N	458.486	3.039	0	1	JGAF	
CC(C)C[C@H](NC(=O)c1cccc(Oc2ccccc2)c1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O	13819763	PISWRINUGGUVRU-OALUTQOASA-N	476.476	3.417	0	1	JGAF	
O=c1[nH]c2c(O)ccc(CCNCCS(=O)(=O)CCCOCCSc3ccccc3)c2s1	26958617	IUIKXJWXDRVIPG-UHFFFAOYSA-N	496.676	3.041	0	1	JGAF	
Cc1cc(COc2ccc([C@@]3(N4CCCCC4)C(=O)N=C(O)NC3=O)cc2)c2ccccc2n1	28475713	CPNHPERKWKQFHI-UHFFFAOYSA-N	458.518	3.374	0	1	JGAF	
COc1ccc(-c2cnc3nc(N)nc(N4CCN(Cc5ccccc5)CC4)c3n2)cc1OC	66251294	YPMGNYMJHLYDHI-UHFFFAOYSA-N	457.538	3.008	0	1	JGAF	
COc1ccc(S(=O)(=O)n2c(C)c(C(=O)N3CCCNCC3)c3cc(F)ccc32)c(C)c1C	71340618	PXMOMZIFWWUXHR-UHFFFAOYSA-N	473.570	3.387	0	1	JGAF	
Cc1cc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)ccc1C(=O)N1CCN(C)CC1	89464801	PHENCDSAYZNXRO-UHFFFAOYSA-N	471.565	3.274	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1	95701451	KPINVLYUEKWZEH-AXHZCLLHSA-N	486.634	3.381	0	1	JGAF	
C[C@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1	95901677	ISBRQPNQXSURAN-YFTGCYBESA-N	494.588	3.314	0	1	JGAF	
O=S(=O)(CCCc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1	96880865	RLSSPMNVYVVRQN-VWLOTQADSA-N	484.618	3.339	0	1	JGAF	
CN(C)CCCNc1nc(-c2ccccc2NC(=O)CCN2CCOCC2)nc2ccccc12	96908899	QHMCFHTZYKRBCE-UHFFFAOYSA-N	462.598	3.321	0	1	JGAF	
Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2	103269464	UNNBPRPBPZDZLA-ODFBWDJASA-N	455.020	3.151	0	1	JGAF	
COc1cc(Br)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)COCC2(F)F)c1	113660352	IXSJDCOYPCXMDO-GOSISDBHSA-N	487.276	3.482	0	1	JGAF	
COc1cc(Br)c(C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)cc1OC	116822989	XNJWLCJKWAJWGS-GASCZTMLSA-N	461.360	3.082	0	1	JGAF	
CC(C)Oc1ccc(Nc2nc(=O)n(C[C@@H](C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F	145546588	IWHFRKDECPOECP-CQSZACIVSA-N	490.919	3.497	0	1	JGAF	
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)n1nncc1CN3S(C)(=O)=O	149596710	AKXKWVKQWVIUCK-LBPRGKRZSA-N	469.498	3.079	0	1	JGAF	
CC(C)Oc1ccc(Nc2nc(=O)n([C@@H](C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F	200517201	VJUUKXHBFJELFW-ZDUSSCGKSA-N	476.892	3.422	0	1	JGAF	
CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OC/C(C)=C/CC(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1	238735441	WRNABUSJMCUJJI-GZBYLKCTSA-N	484.545	3.120	0	1	JGAF	
C[C@H]1O[C@@H](O[C@H](C)[C@@]2(O)CC[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C[C@@H](O)[C@@H]1O	255236284	MQSVACYEBUOKAY-BMZHCGNWSA-N	464.643	3.303	0	1	JGAF	
N[C@](CO)(CCc1ccc(-c2coc(-c3ccc(Cl)cc3)n2)cc1)COP(=O)(O)O	299836690	ONZDQUQGLVVPEN-FQEVSTJZSA-N	452.831	3.394	0	1	JGAF	
CC1(C)CC(C(=O)N2CCN(c3noc(-c4cc(F)c(OCCC(=O)O)cc4Cl)n3)CC2)C1	299837837	RYEIJLCUOKIDOP-UHFFFAOYSA-N	480.924	3.467	0	1	JGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21	587400013	NINIXTDZVBKDAC-HHHXNRCGSA-N	467.481	3.081	0	1	JGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)N3CCCC[C@@H]3C(=O)O)cc1)O2	587408397	GDHWFWFVPVKWHA-AUSIDOKSSA-N	458.536	3.086	0	1	JGAF	
CCn1nc(C)c([C@@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C	587581796	MUQVZTQOAQHQQF-PXDATVDWSA-N	464.474	3.215	0	1	JGAF	
Cc1nn(C)cc1[C@@]1(CCN2CCOCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587756479	LOVUCLRDGACGPA-QKKBWIMNSA-N	451.384	3.130	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(C(=O)NCCC(=O)O)Oc3ccccc32)N1	587756960	SUNPCASIARLCJF-IPQOISQHSA-N	475.314	3.233	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)NCCC(=O)O)cc2)N1	587840818	MTDJVVGXIDQFKZ-FKIZINRSSA-N	485.375	3.139	0	1	JGAF	
COC(=O)C(C(=O)OC)c1cc(OC)n(-c2cnc3cc(Br)ccc3c2)c1OC	587941890	XOQQOLPUXAVPLU-UHFFFAOYSA-N	463.284	3.235	0	1	JGAF	
COc1cc2c(cc1OC)[C@]1(C=COC(C(=O)O)=C1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963808617	SOMSLBTWQJEEEK-AREMUKBSSA-N	474.469	3.160	0	1	JGAF	
C[C@H](O)CN1CCN(C(=O)C[S@](=O)C(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1	1772577626	NXRPCOQBTJOWMW-DFYVNMARSA-N	469.434	3.357	0	1	JGAF	
Cc1ccccc1N1CCN(C(=O)C(C)(C)S(=O)(=O)c2ccc(C(F)(F)F)cn2)CC1	1857535111	DKHVADAIDBLPKE-UHFFFAOYSA-N	455.502	3.310	0	1	JGAF	
Cn1cc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCO)c3c2)cn1	1857580453	DXDVMFJTQLEMLJ-UHFFFAOYSA-N	467.529	3.299	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c(Nc4ccc(S(C)(=O)=O)cc4)ncnc23)CC1	1857651623	NKKRTNPGVGPZRI-UHFFFAOYSA-N	499.597	3.378	0	1	JGAF	
COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(N)=O)cc32)c1	758595	DWMSDXIXGBUWHU-HSZRJFAPSA-N	493.604	3.480	0	1	JGAF	
O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cnccc2[nH]1	1490746	KTOJLHCKDVXMRK-UHFFFAOYSA-N	460.968	3.464	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN2CCCC2)c(OC)c1OC	4048925	DYCAGABZVJABJR-GMAHTHKFSA-N	467.566	3.406	0	1	JGAF	
CC(C)OC(=O)c1[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc2c1C1=CCN(C)CC1	13605939	PZNYYGALMGSFBQ-UHFFFAOYSA-N	452.555	3.325	0	1	JGAF	
CC(C)(O)[C@@H]1Cc2c(ccc(-c3coc4cc5c(c(O)c4c3=O)C[C@H](C(C)(C)O)O5)c2O)O1	13864658	BVFVJUGNDWHJBT-RBUKOAKNSA-N	454.475	3.020	0	1	JGAF	biogenic
COc1ccc(-c2cnc3nc(N)nc(N4CCN(c5ccc(C)cc5)CC4)c3n2)cc1OC	13981866	WATVLXDVSBDIRP-UHFFFAOYSA-N	457.538	3.321	0	1	JGAF	
O=C(CCNS(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1)NCc1ccc(F)cc1	20510471	QAIHCAWHLQUCLC-UHFFFAOYSA-N	452.511	3.354	0	1	JGAF	
CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(F)cc1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1	26490119	WUSMUBXGTIYNCE-WTNAPCKOSA-N	457.546	3.359	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)[C@@H](NS(=O)(=O)c2ccccc2F)[C@H](O)CC3)c1	40879503	PKTSWWSUMNBOEV-FYYLOGMGSA-N	470.522	3.413	0	1	JGAF	
O=C(O)Cn1nnc(-c2cnc(N3CCC4(CCc5c(cccc5C(F)(F)F)O4)CC3)s2)n1	68245866	PRAPXBVFYBPXQO-UHFFFAOYSA-N	480.472	3.264	0	1	JGAF	
COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)Cc4ccccc4)c3F)cc12	72140824	SGVOXNJTFMFMFP-UHFFFAOYSA-N	473.461	3.439	0	1	JGAF	
CCOc1ccc2c(=O)cc(CC)oc2c1CN1CCN(C(=O)C(=O)Cc2ccccc2)CC1	72141553	OUXBDRGZJUZSJX-UHFFFAOYSA-N	462.546	3.210	0	1	JGAF	
COc1ccccc1CCNc1nc(N2CCC(C(N)=O)CC2)nc2cc(OC)c(OC)cc12	82128557	FZGATVGRUTUCOL-UHFFFAOYSA-N	465.554	3.012	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1	82192774	MFLDAVJNCBKEBJ-AESOKIPTSA-N	482.577	3.481	0	1	JGAF	
CCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NC[C@@H](C)CC)C1	82201252	UUNYFFMGBHGDDE-INIZCTEOSA-N	467.570	3.222	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NC[C@H](C)O)c1	82220446	MRTCLSFCVQNRTN-JKFKMHIGSA-N	498.620	3.298	0	1	JGAF	
CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)CCN3)cc1	82224062	QVSFBEOLUVGNLJ-UHFFFAOYSA-N	455.518	3.208	0	1	JGAF	
CCCNC(=O)N1CC2(CCN(C(=O)C3CCC3)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO	95665753	LEFVWEVFUDNRML-NRFANRHFSA-N	468.598	3.305	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CCC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95679612	KTUGKSODXLWIKE-YVHKJVDXSA-N	459.587	3.168	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95688940	MYTMXMAZMZDXSF-RHGYRFJNSA-N	467.566	3.291	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1c(C)noc1C)O2	95709020	OKGXXOZJQSNDEN-PHYBXGOISA-N	471.558	3.104	0	1	JGAF	
CC(=O)N1CCN(c2nc(Nc3ccccc3)nc(Oc3ccc4c(C)cc(=O)oc4c3)n2)CC1	103175415	YAGRAFKCNWOCEG-UHFFFAOYSA-N	472.505	3.491	0	1	JGAF	
CC1(C)C(=O)[C@@H]2C[C@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@](C)(C2=O)[C@@H]1CC(=O)O	104052992	UKTUQKGXNWDYAI-SNDQCSPQSA-N	470.518	3.246	0	1	JGAF	
Cn1cc(-c2cc(S(=O)(=O)N3CCCC3)ccc2OC[C@@H]2CC2(F)F)c2cc[nH]c2c1=O	146307639	WVLIZFYQAGMEGO-AWEZNQCLSA-N	463.506	3.352	0	1	JGAF	
C[C@H]1[C@@H](C)NC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)nc3n21	147128981	HZICFZZGLWKOAR-CVEARBPZSA-N	459.554	3.283	0	1	JGAF	
COc1cc(-c2oc3cc(OC(C)=O)cc(OC(C)=O)c3c(=O)c2OC)ccc1OC(C)=O	166428424	WXOJXOAMTYNWQY-UHFFFAOYSA-N	456.403	3.253	0	1	JGAF	
COc1cc(OC)cc(N(CCS(C)(=O)=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204161682	VITKBUDPMVQPFZ-UHFFFAOYSA-N	467.551	3.230	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc(Cn2nc(C(=O)Nc3ccncn3)c3ccccc32)cc1	230561863	FQWCTSFVJUCDMS-UHFFFAOYSA-N	464.551	3.157	0	1	JGAF	
Cc1cccc2c1NC(=O)[C@H](C)N([C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O	299874550	BOIZXHTUOYZPJL-VCOUNFBDSA-N	486.657	3.057	0	1	JGAF	
CC1(C)[C@H]2CC[C@]1(C)C[C@H]2NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CSCCN)C(=O)O	473114077	LVFHNJLSTSKIOI-GUSIKLTESA-N	496.718	3.101	0	1	JGAF	
Cc1cc(CN2C[C@@H]3C[C@H](C2)C3O)ccc1C(=O)Cn1ccc(OCc2ccc(Cl)cn2)cc1=O	473220580	OGBXDSPTDXGYCG-NNJHRLFQSA-N	493.991	3.480	0	1	JGAF	
COc1cc2nc([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cn1	586944400	UWWIVOUPMCNCTQ-SFHVURJKSA-N	482.610	3.334	0	1	JGAF	
COC(=O)c1cc(Br)c2nc(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)[nH]c2c1	586946928	WESMSGZEZHACJM-CQSZACIVSA-N	494.367	3.236	0	1	JGAF	
Cc1c(I)cnn1[C@@H](C)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1	587182414	OCEKBCDDNDQONX-ZDUSSCGKSA-N	450.328	3.034	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)C(=O)OCC)CC2=O	587475822	MYSIUFSCKNBRRM-CRICUBBOSA-N	475.538	3.438	0	1	JGAF	
O=C(O)CCCNS(=O)(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587610508	YAEAPEILMOKZKI-QPPBQGQZSA-N	483.498	3.238	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2cn(C)c3ccccc23)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962975047	XHJFKAPLIQEEBH-QMHKHESXSA-N	476.863	3.085	0	1	JGAF	
CC(=O)Oc1ccc([C@@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1OC(C)=O	963150185	QVEHIHCPUCOLPX-CRAIPNDOSA-N	476.507	3.330	0	1	JGAF	
C[C@H]1CC(=O)CC(C)(C)[C@]12c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1	963665112	GGIGZVSYGHFBRE-XKJNAULISA-N	464.562	3.021	0	1	JGAF	
O=C(N[C@@H]1CC(F)(F)C[C@H]1Nc1ncc(C(F)(F)F)cn1)c1ccccc1-n1nccn1	1772608648	PUQHWAAVNWPHCN-ZIAGYGMSSA-N	453.375	3.084	0	1	JGAF	
COc1ccc2c(c1OC[C@H](O)CN1CCN(c3ccccc3Cl)CC1)CO[C@@H](C)C2=O	1857540960	AWDCDWLZIKLUMW-DLBZAZTESA-N	460.958	3.012	0	1	JGAF	
CS(=O)(=O)Nc1ccccc1CNc1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1	1857557105	ZTJQDVXGJTWIGK-UHFFFAOYSA-N	477.594	3.018	0	1	JGAF	
O=C1N(CCO)c2cc(Cl)cc(Cl)c2C12CCN(c1nc(O)c3c(n1)CCCC3)CC2	1857561216	VUDVJHSDJGLCGJ-UHFFFAOYSA-N	463.365	3.245	0	1	JGAF	
Cc1ccc(-c2cn(Cc3ccccc3C(F)(F)F)nn2)cc1C(=O)NCCN1CCOCC1	1857616694	NMOAPTBTRDJUSA-UHFFFAOYSA-N	473.499	3.383	0	1	JGAF	
N=C(N)c1ccc(OCC[C@@H]2CCCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1	13473936	AIKZCPCLXWGIAG-RBBKRZOGSA-N	458.603	3.134	0	1	JGAF	
CN1C(=O)[C@@H](NC(=O)CCCc2ccccc2)N=C(c2ccc(C(N)=O)cc2)c2ccccc21	13487024	NDZHYSZKCJSOBR-SANMLTNESA-N	454.530	3.065	0	1	JGAF	
N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	26836113	OAEFNRJURZVLAS-PXNSSMCTSA-N	469.339	3.094	0	1	JGAF	
O=C(N[C@H](Cc1ccccc1)C(=O)O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)(O)O	27555278	HGHPDYKGLTVDPS-LEWJYISDSA-N	496.456	3.034	0	1	JGAF	
CCc1cc(C(C)=O)c(O)cc1OCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cn1	29235098	IRBMLEOCDQLTNU-UHFFFAOYSA-N	455.492	3.467	0	1	JGAF	
O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1	40423496	FNIWYWIHLOTVQU-UHFFFAOYSA-N	475.014	3.473	0	1	JGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	40567177	DSIPAMNIXRGPJZ-SFTDATJTSA-N	468.550	3.284	0	1	JGAF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)C(N)=O)[nH]c3ccc(Cl)c(F)c23)c1	40892513	HEBSTGMBBFDTPY-NSHDSACASA-N	451.907	3.014	0	1	JGAF	
CN1CCN(c2cc(N(C)C)cn3c(=O)c(O)c(-c4ncc(Cc5ccc(F)cc5)s4)nc23)C1=O	58575474	XSSGXIXTWWPYBL-UHFFFAOYSA-N	494.552	3.191	0	1	JGAF	
CCCn1c(-c2ccc(F)cc2)nc2c(N3CCN(CCC(=O)OCC)CC3)nc(C)nc21	64637985	VQAUXCONZWGKJM-UHFFFAOYSA-N	454.550	3.426	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2OC[C@@H](C)NC[C@H]1C	95566801	COKDVTXOINHTAY-LNPFQXMTSA-N	484.553	3.153	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@H](C)NC[C@H]1C	95692799	RYHWAKGNXXOPFN-CKNLXJGOSA-N	459.547	3.029	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1c(C)noc1C)O2	95709017	OKGXXOZJQSNDEN-CTUVWNPDSA-N	471.558	3.104	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cscn3)ccc2OC[C@H]2O[C@H](CC(=O)N3CCCCC3)CC[C@H]21	95888177	XTBTWIBDCYHIOH-UCNVEGJOSA-N	498.605	3.179	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CC3)CC[C@H]21	95889425	VFQVHMZVXMUJDT-FBBABVLZSA-N	483.590	3.297	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCC1CC1	95899312	ZVXDGCNXWXNHJN-NROSNUSPSA-N	457.571	3.052	0	1	JGAF	
C[C@H](CC1C(=O)N(C)C(=O)N(C)C1=O)[C@H]1NCCc2c1n(C(=O)OC(C)(C)C)c1ccccc21	103023224	GGRCUQOSBVFZMU-AUUYWEPGSA-N	468.554	3.304	0	1	JGAF	
COc1ccc(CNC(=O)[C@H](NC(=O)CNC(=O)OCc2ccccc2)C2CCCCC2)cc1	103270693	QOOCZNVELDIAQT-XMMPIXPASA-N	467.566	3.303	0	1	JGAF	
COC(=O)[C@@H](CO)Nc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O	114764941	IOKIACFLHBXLNT-OAQYLSRUSA-N	456.587	3.092	0	1	JGAF	
O=C([C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCC[C@@H](O)C1	207245061	MAOCFORFTFGOFB-TZMCWYRMSA-N	481.603	3.426	0	1	JGAF	
COc1cnc(C(=O)Nc2cc(F)c(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c(C)n1	223550103	JZWAAFAQFIIWCU-SGTLLEGYSA-N	459.375	3.205	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cccc(C(N)=O)c4[nH]3)cccc12	586944756	ZDLHAFGUEUJOEC-IBGZPJMESA-N	494.621	3.030	0	1	JGAF	
COc1cc2c3c(c1)O[C@@]1(C(=O)[C@H](c4ccc(O)c(OC)c4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O	587456354	UOGIPQBHFBYPCO-CDAVKZRYSA-N	476.437	3.166	0	1	JGAF	
CCCc1c(O)ccc2c1OC1(CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC1)CC2=O	587488342	QCZPKSPZFNJNIP-UHFFFAOYSA-N	472.563	3.492	0	1	JGAF	
CCn1nc(C)c([C@@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C	587581797	MUQVZTQOAQHQQF-SQJMNOBHSA-N	464.474	3.215	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(C)(=O)=O)cc2N2CCOCC2)N1	587845944	CDHFXMICAIVXSO-YEJXKQKISA-N	483.403	3.452	0	1	JGAF	
CCN1CCN(c2ncnc3sc(C(=O)N4CCN(c5ccccc5)CC4)c(C)c23)CC1	618007520	AOWICHQOHOONDD-UHFFFAOYSA-N	450.612	3.104	0	1	JGAF	
CCN1Cc2cccc(C(=O)N[C@@H](CCCNC(=N)CF)c3nc4ccccc4[nH]3)c2C1=O	1857763627	JMOWMXNWBPDGEX-IBGZPJMESA-N	450.518	3.326	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@H]2C[C@@]3(O)[C@@H](CC[C@@]4(C)[C@@H](c5ccoc5)OC(=O)C[C@@H]34)[C@@]1(C)C2=O	2356592826	LXOJRHHVPBQALM-HXJJYCLISA-N	488.577	3.207	0	1	JGAF	
C[C@@H](CCC(=O)N[C@@H](C(=O)O)[C@@H](C)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356817201	DIPFIEWKTZWRRS-ITMICOBSSA-N	493.685	3.344	0	1	JGAF	
Cc1cc(C)n(-c2ccc(S(=O)(=O)N3CCC(=O)N(Cc4ccccc4)C3=S)cc2)n1	1576526	JEESCVRDFXMUOP-UHFFFAOYSA-N	454.577	3.197	0	1	JGAF	
O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2ncccc2[nH]1	13493276	SZWQUBUUZPTTEK-UHFFFAOYSA-N	460.968	3.464	0	1	JGAF	
CCCc1c(OCc2ccc(C(=O)OC)cc2OCCCn2cnnn2)ccc(C(C)=O)c1O	27890255	NXAWLFJRAWRUCX-UHFFFAOYSA-N	468.510	3.369	0	1	JGAF	
CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2ccc3c(c2)OCO3)n2nccc2N1	40879729	UVHDMDGPMFAAMI-DEOSSOPVSA-N	461.497	3.389	0	1	JGAF	
CN1CCN(CC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2C(=O)c2ccccc2)CC1	45347264	SBFSGKNWKOLWQP-UHFFFAOYSA-N	456.546	3.356	0	1	JGAF	
CC[C@@H]1Cn2c(c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3ccncc3)c2=O)N1	82207890	KDBXRKKVLDSZJG-MRXNPFEDSA-N	461.444	3.168	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@H](C)CO)c1	82213215	ACBYFKVUYUYIPW-RVSNTGDXSA-N	498.620	3.298	0	1	JGAF	
CC1(C)C[C@@H](NC(=O)C2=NS(=O)(=O)c3ccccc3N2)c2cc(Br)ccc2O1	84652384	QPYPWDPMIQJMKO-CQSZACIVSA-N	464.341	3.380	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C	95679420	QPDWGISQAKGQPR-CEYNDMKZSA-N	480.609	3.436	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C	95679592	QLLXIIGSIJZOMW-IXFSTUDKSA-N	488.629	3.349	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@H]1CN(C)C(=O)c1ccccc1F	95702912	AMJTYZNQZKKTKK-GGUMNFRJSA-N	492.551	3.275	0	1	JGAF	
C[C@@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)c1ccccc1	95886021	GJTYTIMKVRFBBJ-PNBSKESLSA-N	485.556	3.234	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccc(OC)c4)cc3C(=O)N2C)O1	95888995	ULWCFMKACSNPHA-ODGPQVTHSA-N	495.576	3.244	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCCCC3)N(Cc3ccccc3OC)[C@@H]21	100139034	RYXRRZNRJPKHQI-MOYZSHSPSA-N	477.605	3.066	0	1	JGAF	
CCc1cc(-c2noc(-c3ccc(CC(C)C)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	103245246	QFDFADQTDJFPIU-SFHVURJKSA-N	473.595	3.383	0	1	JGAF	
Cc1nnc(CNC(=O)[C@@H](c2nc3cc(C)c(-c4ccccc4)cc3s2)S(C)(=O)=O)o1	144052069	PPWOCSLECQRFNI-IBGZPJMESA-N	456.549	3.365	0	1	JGAF	
CCN(C(C)=O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149161918	OOCJTTFDKGGZHK-KDURUIRLSA-N	492.546	3.041	0	1	JGAF	
C[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1cccc2ccccc12	205047820	KUSMLLAJLSJLKF-JFENUBAZSA-N	454.494	3.205	0	1	JGAF	
CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C(C)C)CC3)c(C)c2)nc1N[C@H]1CC[C@H](O)CC1	261091103	DNATWMCLYUCSCG-XUTJKUGGSA-N	495.672	3.436	0	1	JGAF	
CC(C)(C)NC(=O)c1cccc2c1NC(=O)[C@H](C(C)(C)C(=O)NCc1ccccc1)C(=O)N2	299833535	PUHQJCNORCEDFO-GOSISDBHSA-N	450.539	3.064	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H]1OC(C)(C)O[C@@H]1CO[C@]21COC(C)(C)O1	587837188	DCIWHIPPILFBPD-RHSWMZJBSA-N	472.351	3.347	0	1	JGAF	
O=C(O)CCN(Cc1ccc(C(=O)O)c(C(=O)O)c1)Cc1ccc(C(=O)O)c(C(F)(F)F)c1	1772649643	LSRFAPNSWOTTSH-UHFFFAOYSA-N	469.368	3.277	0	1	JGAF	
CCOC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](c2nnnn2C(C)(C)C)N2CCN(CC)CC2)n1	1857613630	ZQLDQAVLVDGXEF-QHCPKHFHSA-N	490.612	3.361	0	1	JGAF	
O[C@@H]1CC[C@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)O[C@H]1CNCc1ccccc1F	2356291581	YHIQKBRSVNVNGM-RTVRTQBESA-N	494.611	3.377	0	1	JGAF	
CC(C)(O)[C@@H]1Cc2c(cc3oc([C@@H](O)C4(CNC(=N)N)CCCC4)cc(=O)c3c2OC2CCCC2)O1	2356292468	HOBZSQKECZPOBW-XUZZJYLKSA-N	499.608	3.266	0	1	JGAF	
COc1c2c(cc3oc4c(c(=O)c13)[C@H](c1ccc(NO)cc1)C=C[C@H]4O)O[C@H](C(C)(C)O)C2	2356307782	ROWQEWYKWPDNDW-GMBSWORKSA-N	451.475	3.412	0	1	JGAF	
OC[C@H]1[C@H](Cc2ccnc(-c3cccnc3)n2)[C@H](NCc2ccc(OC(F)(F)F)cc2)C[C@H]1O	2356366203	BXVGKNGHROGGCG-FNAHDJPLSA-N	474.483	3.127	0	1	JGAF	
C[C@@H](CCC[C@@H](CO)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356501013	KMJVFJXNVQPDCP-YLSPUJLYSA-N	466.659	3.447	0	1	JGAF	
CC(C)[C@](O)([C@H](C)O)[C@@H]1C=C([C@@H]2[C@H](O)C[C@@H]3C4=CC[C@@H]5C[C@H](O)CC[C@]5(C)C4=CC[C@@]32C)C(=O)O1	2356711509	BCQKZVCGNCPRHW-WRANHXGWSA-N	486.649	3.437	0	1	JGAF	
Cc1ccccc1S(=O)(=O)NC(=O)[C@]1(C)CCN1C(=O)Cc1ccc(Cl)cc1Cl	61929124	LWXGJYIZTUIZNE-FQEVSTJZSA-N	455.363	3.340	0	3	JGAF	
CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCCN1CCOCC1	4212445	LQHGERQERAJPBH-YADHBBJMSA-N	477.602	3.175	0	1	JGAF	
COc1cc(OC[C@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(OC)c1OC	26743703	KOFAZONORSDHQT-GOSISDBHSA-N	470.488	3.293	0	1	JGAF	
NC[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1c1ccc(N)cc1	27408438	ZKOOMWAPKIUFOR-CXAGYDPISA-N	454.477	3.074	0	1	JGAF	
CC(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N	27873133	WRKRMPWLLXFBPG-BJKOFHAPSA-N	492.620	3.002	0	1	JGAF	
CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C)cc1c2C[n+]1ccc(C)cc1	29127021	JIFZUIJINZRXAT-LJAQVGFWSA-N	482.560	3.422	0	1	JGAF	
COc1cc(NC(=O)[C@@H]2CS[C@@H](c3cc(OC)c(OC)c(OC)c3)N2)cc(OC)c1OC	40861582	CCFJIHWCSKIUOU-FPTDNZKUSA-N	464.540	3.081	0	1	JGAF	
C[C@@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ncc(C(F)(F)F)cc1F	40933012	UIILMPGHICZFBB-ARGWCVDVSA-N	477.524	3.475	0	1	JGAF	
CC[C@@]12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@@]1(C4)C(=O)NC(=O)N1C)C2	49066992	YTNSSBQNYOFYGN-NSOVKSMOSA-N	481.556	3.264	0	1	JGAF	
CC(C)(CNC(=O)C1CCOCC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1	64560227	YSORPRZWBXAXJW-UHFFFAOYSA-N	473.570	3.350	0	1	JGAF	
CCCC(=O)Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	72107769	ODSHXJXORWTJLV-VWLOTQADSA-N	484.551	3.005	0	1	JGAF	
O=C(N[C@@H](CSCc1ccccc1)C(=O)N1CCNCC1)c1csc(Nc2ccccc2)n1	82084646	VQISTPRWMOVIEQ-NRFANRHFSA-N	481.647	3.350	0	1	JGAF	
Cc1cn2c(-c3cnn(CC(=O)O)c3)cnc2c(Nc2cc(CN3CCC[C@@H](C)C3)ns2)n1	84616980	VDBPPXVERWJWQR-CQSZACIVSA-N	466.571	3.418	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C	95679423	QPDWGISQAKGQPR-WYEJZRMESA-N	480.609	3.436	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(CC2CCOCC2)C[C@@H]1C	95689764	KLLGWSLDFNRCLI-OSWQYVSFSA-N	487.641	3.268	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@H]1CN(C)C	95818780	FGAUMIDRFZKAFX-QQMNAOGKSA-N	472.561	3.180	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)C(=O)Nc1ccccc1	95836746	ATUAACJGBWHBDE-YZZKKUAISA-N	494.592	3.419	0	1	JGAF	
COc1ccc2nc(NC(=O)CNC(=O)C[C@@H](NC(=O)c3ccccc3)c3ccccc3)sc2n1	149437317	UOKMLEVMPVWQRW-LJQANCHMSA-N	489.557	3.316	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1CC[C@@H](N)C[C@@](C)(O)C1	169699510	CATWESQSWJEUNP-WNDFPBNNSA-N	476.553	3.392	0	1	JGAF	
CC(C)Oc1ccc(Nc2nc(=O)n(CCO)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl	200522405	LVLPRWHJRHKWQM-UHFFFAOYSA-N	465.337	3.283	0	1	JGAF	
N#Cc1cc(-c2ccnc(Nc3ccc(NC(=O)CN4CCCC4)nc3)n2)cnc1N1CC[C@H](F)C1	220978779	JMPORDHLIUIPQP-IBGZPJMESA-N	487.543	3.131	0	1	JGAF	
COc1c(C)c2c(c(OC)c1OC)C(=O)[C@]1(OC2)OCc2c(C)c(OC)c(OC)c(OC)c21	299832548	JJQRYVJZLKYSFP-XMMPIXPASA-N	460.479	3.451	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cnccc4[nH]3)cccc12	586943757	JOXXKCSSDZOFFC-SFHVURJKSA-N	452.584	3.326	0	1	JGAF	
CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	587112398	GKKATHFRYAHXOC-OAQYLSRUSA-N	496.511	3.002	0	1	JGAF	
O=C(O)Cn1cc(I)c(-c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)n1	587184520	FEYOQLNSXCNDPC-UHFFFAOYSA-N	454.121	3.274	0	1	JGAF	
C[C@]1(c2c[nH]c(C(=O)N3CCC[C@@H](CO)C3)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587589134	NRRNFHHRKHCMCN-DPJCOKGPSA-N	462.502	3.442	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(S(=O)(=O)NCCC(=O)O)c2)N1	587839452	HAPACZLVWSEBEM-FKIZINRSSA-N	485.375	3.139	0	1	JGAF	
COc1cnc(-c2cc(-c3ccc(F)c([C@]4(C)C[S@@]5(=O)=NCCCCN5C(=N)N4)c3)on2)cn1	653784912	YLZAEXFJSJVFKG-XSJBNIOMSA-N	485.545	3.178	0	1	JGAF	
COc1ccc(N2C=C[C@]3(N[C@H](C(=O)O)Cc4c(C(F)(F)F)cc(F)cc43)C(C(=O)O)=N2)cc1	962690436	AHFYCIHSZWMMPC-LAUBAEHRSA-N	479.386	3.122	0	1	JGAF	
N[C@@H](CCCCn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1	1857566670	MCRWQZGNXKNJAT-VWLOTQADSA-N	460.626	3.471	0	1	JGAF	
COc1c(/C=C/C(=O)NCc2ccco2)c(NS(=O)(=O)c2cccs2)cc2c1OCO2	1857764769	WHWQGQPXWAFMHG-VOTSOKGWSA-N	462.505	3.209	0	1	JGAF	
OC[C@@H]1[C@H](O)C[C@H](NCC2CCOCC2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1	2356446022	VZHXCSODBHFPGG-CLAROIROSA-N	465.516	3.079	0	1	JGAF	
O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	8690383	RRZPCTIHSRFTFH-LFYBBSHMSA-N	480.489	3.268	0	3	JGAF	
CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NCCCN(C)C)C(=O)N1Cc1ccccc1	199363106	VWYGBMQHESZQDS-QHCPKHFHSA-N	470.658	3.413	0	3	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2F)[C@H]1C(=O)NCCOCCO	4152104	IMNDPLXFMQSHME-FPOVZHCZSA-N	495.345	3.204	0	1	JGAF	
Cc1ccc([C@@H](CC(=O)O)NC(=O)CN(C)C(=O)c2ccc(NC(=O)NCc3ccccc3)o2)cc1	13441603	PLLHNNOGRSNBJB-HXUWFJFHSA-N	492.532	3.314	0	1	JGAF	
COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCNCC3)c(=O)oc12	14962084	VFYUOROBPBKAFN-UHFFFAOYSA-N	458.312	3.226	0	1	JGAF	
C=Cc1cn(C/C=C2\OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c(=O)[nH]c1=O	28644589	BYKFWWZNHRFIFT-BKUYFWCQSA-N	458.470	3.266	0	1	JGAF	
COCC(=O)O[C@@H](C)O/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1	29482685	PPCJSBCPLJKJSL-KAYFXNEYSA-N	454.863	3.386	0	1	JGAF	
CCC(=O)O[C@]1(C(=O)COC(C)=O)[C@@H](C)C[C@@H]2[C@H]3[C@H](F)CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C	40709750	IPQYXWWZPVJPCG-PJOMNOOBSA-N	490.568	3.283	0	1	JGAF	
O=C(CO)NCCn1c(=O)c(C(F)(F)F)nc2ccc(NCc3cccc(C(F)(F)F)c3)cc21	45300798	QNXMXQBKDPEQJB-UHFFFAOYSA-N	488.388	3.155	0	1	JGAF	
COc1cc([C@H]2Oc3c(O)ccc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)c3[C@H]2CO)ccc1O	59777180	ODFCTVKAFKIYJI-LTJBIVKBSA-N	466.442	3.434	0	1	JGAF	in-man
CCCCOCCCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2)n1	82088057	CCWVPMXNAWHSTK-IBGZPJMESA-N	492.667	3.058	0	1	JGAF	
O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCc1cccc(F)c1	95676325	ORVKPQZRJOTCIB-ZCNNSNEGSA-N	481.446	3.357	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(Cc2cncnc2)C[C@H]1C	95690244	DRUGZYWRQAVALM-IECBHUPTSA-N	498.628	3.013	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95726827	JHXVNTAKRXRJDO-YYDVJCTNSA-N	493.670	3.462	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H]1CN(C)C	95859670	RKKXJKOURJKNHL-WJONJSRFSA-N	458.534	3.251	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@H]21	95889430	VFQVHMZVXMUJDT-YFVAEKQCSA-N	483.590	3.297	0	1	JGAF	
O=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@@H](NS(=O)(=O)c3ccccc3F)CN12	96168535	OWTIXMFGKYOTLR-OCCSQVGLSA-N	459.421	3.086	0	1	JGAF	
CN1CCN(c2ccc(Nc3nc4c(-c5ccc(CS(C)(=O)=O)cc5)cccn4n3)cc2)CC1	146919482	KPMKSQBHJBIPFP-UHFFFAOYSA-N	476.606	3.436	0	1	JGAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NCC(=O)N3CCNCC3)no2)cc1C#N	198830324	OILQAQNPQIPOSI-HSZRJFAPSA-N	486.576	3.071	0	1	JGAF	
C[C@H](CO)Nc1ncc2ccc(C(=O)N[C@@H](c3ccc(Cl)c(F)c3)c3ccn(C)n3)cc2n1	219011886	GKZWFJMAJYLENT-ASSNKEHSSA-N	468.920	3.468	0	1	JGAF	
C[C@@H]1C[C@@]2(OC(=O)/C=C/c3ccccc3)C(=O)[C@]3(C)[C@H]4[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@H](O)[C@@H]2[C@@H]1O	255214294	GYAAJCZJHMMJNM-ZVSPKAHESA-N	482.617	3.382	0	1	JGAF	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1	299809587	ZEABYCXQNJNAHU-VYLWARHZSA-N	467.613	3.447	0	1	JGAF	
Cc1cc(C)c2[nH]c([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1	586938821	YGLMLSAOBZEPNS-IBGZPJMESA-N	465.579	3.294	0	1	JGAF	
CCOc1ccccc1S(=O)(=O)N1CC2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587607689	NIPASJZWUHCRLP-NRFANRHFSA-N	467.499	3.196	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(O)nc(=O)n(Cc3ccccc3)c2N)N1	587755541	AUBBWHFXOXUWFK-ZMZPIMSZSA-N	459.319	3.105	0	1	JGAF	
Nc1ncnc2c1c(-c1cccc(OC[C@@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CCS(=O)CC2)C1	653729204	DAUUMCBTWTZUHH-DWLFOUALSA-N	495.649	3.254	0	1	JGAF	
Cn1cccc1CN1CCc2sccc2[C@]1(C)C1=C2C(=O)N(c3ccccc3)C(=O)[C@@H]2ON1	962399438	PTGFXCUPMJHGIV-PXDATVDWSA-N	460.559	3.091	0	1	JGAF	
COc1ccc([C@]2(c3ccccc3Cl)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963205327	OHTFWQFCRGKFBM-WATLYSKOSA-N	462.937	3.122	0	1	JGAF	
c1ccc(-n2nccc2-c2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1	1772616768	KFIBYHMDSMCFHE-UHFFFAOYSA-N	484.564	3.141	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cn1cc(C(F)(F)F)cn1	1857541814	IEQJDVJVSNZIGW-UHFFFAOYSA-N	471.443	3.184	0	1	JGAF	
CC(=O)N[C@H]1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1	1857565047	VYTPNDKTGJQWFT-KRWDZBQOSA-N	491.621	3.172	0	1	JGAF	
Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)NCC(=S)N(C)C	1857760824	WXKWXKSFKSFDAX-UHFFFAOYSA-N	491.621	3.321	0	1	JGAF	
CC[C@H]1c2cc3nc(N4CC[C@H](N)C4)cc(n3n2)N(C)CCCOc2ccc(C)cc2C(=O)N1C	1911584102	JNVKHGCTAKXYOJ-RXVVDRJESA-N	477.613	3.017	0	1	JGAF	
CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H]([C@@H]2O)[C@@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@]13C	2356571726	ABMRCUKAZOLQBK-QNXTYUKOSA-N	474.550	3.050	0	1	JGAF	
C[C@@H]1C=CC(=O)O[C@@H]1C=C[C@](C)(O)[C@@H](C[C@H](O)C=CC=CC1CCCCC1)OP(=O)(O)O	2356716722	VVULKSCKRBKZQX-QWXUBURKSA-N	470.499	3.333	0	1	JGAF	
CCCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1	6481340	GLQNOJWVVNTVEY-KRWDZBQOSA-N	457.600	3.397	0	3	JGAF	
CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@]12C	61959562	MRUGXWIPIAZVHR-XYHMEGALSA-N	450.491	3.474	0	3	JGAF	
COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21	12498342	GRSNZIXTAIBHDL-JLMYGFKKSA-N	498.535	3.328	0	1	JGAF	
CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1	13764529	CSOCCMKODQKNLN-UHFFFAOYSA-N	465.520	3.349	0	1	JGAF	
COc1ccccc1[C@@H]1CN2C(=O)CN(CCCn3ccnc3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21	15958096	FLINWPMWWVKSBV-RBTNQOKQSA-N	483.572	3.495	0	1	JGAF	biogenic
CCOC(=O)[C@@H]1[C@H](c2cc(OC)c(O)c(OC)c2)c2cc3c(cc2[C@@H]2OC(=O)OC[C@H]21)OCO3	29205303	WUEFUBQASMZCEB-IVENEQQZSA-N	472.446	3.287	0	1	JGAF	
CCOc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Nc2ccc(C)cc2)CC1	40939900	ZHYSPDXSSCVAJM-QHCPKHFHSA-N	489.620	3.445	0	1	JGAF	
CSCC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NC1CCCC1	43554436	IEXUXOIBTHSUPN-RTDUUKPLSA-N	495.711	3.309	0	1	JGAF	biogenic
CCCCN1Cc2ccc(C(=O)NCCN3CCOCC3)cc2N=C1c1ccc(OC)cc1	49767817	JCIQQSOLLCALSJ-UHFFFAOYSA-N	450.583	3.451	0	1	JGAF	
O=C(CCN1CCC(n2ncnn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1	66080589	KZMXFPJWFSEKSY-SFHVURJKSA-N	463.373	3.247	0	1	JGAF	
O=C(N[C@@H](CSCc1ccccc1)C(=O)N1CCNCC1)c1csc(-c2ccccc2)n1	82071505	CSBXQPIQPMEHFA-NRFANRHFSA-N	466.632	3.274	0	1	JGAF	
CC[C@H](COC)Nc1nc(NCCCNC(=O)c2ccncc2)nc2cc(OC)c(OC)cc12	82118811	GNQVEQRKZHLELW-QGZVFWFLSA-N	468.558	3.111	0	1	JGAF	
COc1cc2nc(N3CCC[C@H]3C(=O)OC(C)(C)C)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	82130048	BIIQRRVVOMQLBT-AEFFLSMTSA-N	485.585	3.038	0	1	JGAF	
O=C(Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@@H](c1ccccc1)CN2)c1ccccc1	82224520	DJMSZOMFVLWNQT-OAQYLSRUSA-N	456.477	3.465	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95692339	BBRWISDMGXAAHU-MHPIHPPYSA-N	481.593	3.220	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@@H](C)[C@H](OC)CN(C)C2=O	95693152	NNPXJSNOAUXSRD-FUMQJTLXSA-N	497.592	3.300	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@@H](C)NC[C@H]1C	95693260	RYHWAKGNXXOPFN-JZKQVHKSSA-N	459.547	3.029	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)C(=O)C1CC1	95701614	NXJCFKLRIFPIIG-XTULMTRPSA-N	463.578	3.341	0	1	JGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)CC1CCOCC1)O2	95735258	BVGZNQUUZDWJPB-CUVVAGTFSA-N	497.636	3.336	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1)N1CCCCC1	95884989	CGUGVMTWEUWYIJ-LGTXBLIGSA-N	479.621	3.261	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3cccc(F)c3)O[C@@H]1CO2	95889202	OSUAFHLYKYTXBE-UNWVZKJWSA-N	498.555	3.054	0	1	JGAF	
Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)s1	103261645	CYOFDQICTPXXMP-UHFFFAOYSA-N	489.463	3.153	0	1	JGAF	
C[C@H]1CCCN(C(=O)[C@H](CCn2cccc2C#N)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)C1	115174984	STJFVBFBEPDAGK-LIRRHRJNSA-N	498.436	3.244	0	1	JGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H]5CC[C@H](C4)N5)nn3)nc2n1C1CCCCC1	118581992	LLBZJTXVEQULEW-HDICACEKSA-N	475.601	3.113	0	1	JGAF	
Cc1cc2nc(O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCN(CC(F)(F)F)CC1	261161074	QWFATCYZZRGFIU-UHFFFAOYSA-N	477.487	3.270	0	1	JGAF	
O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2[C@@H]1CN1C(=O)Cc2ccccc2C1=O	299847824	GMWABJAHJYXJEA-ZRBLBEILSA-N	460.530	3.229	0	1	JGAF	
O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2ccc(-n3cnnn3)cc2[nH]1	587109583	ZLMXPYQTTRPWKF-INIZCTEOSA-N	463.445	3.083	0	1	JGAF	
CN1C(=O)[C@H]([C@@]2(C)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)C(=O)c2ccccc21	963155311	ZEVTXEJGPBQGSI-LNPFQXMTSA-N	471.535	3.080	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2cnn(-c3ccccc3)c2C)N[C@@H](C)Cc2c(OC)ccc(OC)c21	963629214	ATJIKXSUGPBCPX-YHAMSUFESA-N	463.534	3.108	0	1	JGAF	
N[C@@H](CC(=O)N1CC[C@@H]2[C@@H](CCc3nnc(-c4ccccn4)n32)C1)Cc1cc(F)c(F)cc1F	1772643079	ZXVXKEJOWOWPGH-CMPZQBNXSA-N	470.499	3.053	0	1	JGAF	
Cc1cc(NC[C@@H](CC(=O)O)c2nnc(S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O	1857578689	CVAPWQUGPIGKOD-CYBMUJFWSA-N	496.014	3.144	0	1	JGAF	
C[C@H](Cc1cnc(=N)[nH]c1)Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O	1857605491	YKVXITXXHLGVGQ-ZXWSLBRVSA-N	483.319	3.172	0	1	JGAF	
O=C(CCN1CC[C@@H]2COC[C@@H]2C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2	1857621685	DAZGOXGQRQQVEU-CABCVRRESA-N	469.636	3.362	0	1	JGAF	
O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc(CCC(=O)N2CC[C@H](O)[C@H](O)C2)cc1	1857754352	LKXCGNLDWLUCFA-LEWJYISDSA-N	464.484	3.163	0	1	JGAF	
COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cc(F)cc(F)c3)[C@H](O)[C@H]2[C@@H]1C	2356310707	DLEIHCAPCXBQFY-ZLKLCDORSA-N	466.569	3.172	0	1	JGAF	
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](OS(=O)(=O)O)CC[C@]34C)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1	2356467452	RNRSYDQILACYBK-DXWAKDTGSA-N	482.595	3.184	0	1	JGAF	
COC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)[C@@H]4C=CC[C@H](C)C4)CCC[C@@H]3[C@@H]2[C@@H]1C	2356650812	RWWCRJCTYATQKZ-FDQXITNXSA-N	471.594	3.404	0	1	JGAF	
O=C(Nc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1)[C@H]1CC=CC[C@H]1C(=O)O	1019563	ZQYZOUKVYYWNSK-VQTJNVASSA-N	451.498	3.394	0	3	JGAF	
COc1ccc(OC)c(CN2C(=O)c3ccccc3[C@H]2c2nnnn2-c2ccc3c(c2)OCCO3)c1	95570973	BGCZZLMWMRHTPR-DEOSSOPVSA-N	485.500	3.196	0	3	JGAF	
COc1ccc(S(=O)(=O)n2ccc3ccc(Br)cc32)cc1N1CCNCC1	26671525	IAXDNLOYHAJESK-UHFFFAOYSA-N	450.358	3.059	0	1	JGAF	
COc1ccc([C@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c(OC)c1	26821109	NVONZDIGDZLDEV-URXFXBBRSA-N	486.590	3.388	0	1	JGAF	
CCOc1cc(NC(C)=O)c(Cl)cc1C(=O)NC[C@H]1CN(Cc2ccc(F)cc2)CCO1	27705261	ZSFLDBIRNKAYSV-SFHVURJKSA-N	463.937	3.467	0	1	JGAF	
COc1ccc(C(=O)NCCc2ccc(S(=O)(=O)N3CCN(C4CCCCC4)C3=N)cc2)cc1	28111094	VFQFRQPAWYMJNG-UHFFFAOYSA-N	484.622	3.241	0	1	JGAF	
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)CN(C)[C@@H]1C2	28950374	DSVNWTDGURPBDC-JQYIIUTOSA-N	461.606	3.282	0	1	JGAF	
CCO/C(O)=C1\C(COCCN2CCN(C)CC2)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	29416926	BVJBLUDMXUWPAH-LFIUJEBDSA-N	492.016	3.395	0	1	JGAF	
CC(C)[C@H](C(=O)N1CCC(CC(=O)O)CC1)[C@H](NC(=O)c1ccc(C(=N)N)cc1)c1ccccc1	40440537	SSPVGGBQEJMAQB-BJKOFHAPSA-N	478.593	3.427	0	1	JGAF	
N=C(N)Cc1c(C(=O)NN2CCOCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1	45391680	MMVQHFSDJUXBKM-UHFFFAOYSA-N	473.364	3.302	0	1	JGAF	
CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C(=O)C(C)C	71296171	YGIQWRRBPMHLJQ-SANMLTNESA-N	462.502	3.317	0	1	JGAF	
CNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)c3c2)c1	72177138	WPGPGSHSKIXAPO-UHFFFAOYSA-N	453.554	3.034	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C(=O)OCC(C)(C)N(C)C)C(C)C)cs2)c1	82082596	HROANUUWBRZBJK-IBGZPJMESA-N	463.600	3.465	0	1	JGAF	
O=c1ccc2c([C@@H](O)CNCCc3ccc(NC[C@H](O)c4ccccc4)cc3)ccc(O)c2[nH]1	82157872	JPMRNEDMPONOSJ-DQEYMECFSA-N	459.546	3.245	0	1	JGAF	
CNC(=S)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21	82171872	REGBLAQNNCRIPZ-OAQYLSRUSA-N	476.687	3.347	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1	82200123	PEDFKUSGLSFSIX-RTWAWAEBSA-N	484.530	3.234	0	1	JGAF	
O=C(CCc1cccnc1)Nc1c2n(c(=O)n(Cc3ccccc3)c1=O)[C@H](c1ccccc1)CN2	82209975	IWZYENLTVYGOSM-QFIPXVFZSA-N	467.529	3.040	0	1	JGAF	
CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(C)c4)cc3C(=O)N2C)O1	95567420	WYPBPPMWJUYBBH-DWLFOUALSA-N	466.538	3.156	0	1	JGAF	
CC(C)n1cc(C2=C(c3nc(N4CCN(C)CC4)nc4ccccc34)C(=O)NC2=O)c2ccccc21	95580473	JHFLXYPDFJHPMX-UHFFFAOYSA-N	480.572	3.484	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O	95701635	WODRPUOJJLEBDV-NXMSCROESA-N	492.551	3.275	0	1	JGAF	
O=C(NCC1CCCCC1)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)CC1CC1	95880673	DUSQLHXOFFDCPY-SVPNHEPISA-N	493.648	3.402	0	1	JGAF	
CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95888962	VIMBYAUSLOBJBL-AQKFKSFVSA-N	487.503	3.076	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21	95892227	DSUXFTNGLXCNNP-HEFCMCLBSA-N	458.898	3.448	0	1	JGAF	
CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(C)c4)cc3C(=O)N2C)O1	95892462	WYPBPPMWJUYBBH-CZTZKLFOSA-N	466.538	3.156	0	1	JGAF	
CC(C)N1CCC[C@@H](CC(=O)[C@@H]2C[C@H](O)CN2c2nc(Nc3cn(C(C)C)cn3)c3cccn3n2)C1	96177873	HLGDODGFNKZXKT-ONTIZHBOSA-N	494.644	3.270	0	1	JGAF	
Cc1ccccc1S(=O)(=O)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2cccc(C(=O)N(C)C)c2)cc1	100101425	WZKGCKCPXHVPBF-XNSYCPOSSA-N	475.614	3.492	0	1	JGAF	
O=C(O)C1CCN(C(=O)c2cnn3ccc(N4CCC[C@H]4c4cc(F)ccc4F)nc23)CC1	114870658	PFTUHNICIXICMP-IBGZPJMESA-N	455.465	3.286	0	1	JGAF	
C[C@H](Nc1cc(F)cc(Cl)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12	299827548	KYBKLZLPMNYWQA-AWEZNQCLSA-N	473.936	3.199	0	1	JGAF	
Cc1ccc(C)c2[nH]c([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12	586935740	MVTDDHDSMLKCGV-GOSISDBHSA-N	465.579	3.294	0	1	JGAF	
N[C@H](Cc1ccc(I)cc1)c1nc2cc(I)cnc2[nH]1	587183657	GBNGQBWYHLQFLQ-LLVKDONJSA-N	490.086	3.410	0	1	JGAF	
O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2c(O)nc(S)nc2[nH]1)OCc1ccccc1	587202707	KVQSULQKRFNYNI-MRXNPFEDSA-N	479.518	3.448	0	1	JGAF	
CCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587439976	XSMLJAOYYACACR-KYTVRQNUSA-N	465.502	3.403	0	1	JGAF	
C[C@]1([C@@H]2C(=O)c3cccc4c3N(CCC4)C2=O)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21	962627109	DXEGWHVPJHGDBS-PNCHPQGNSA-N	474.435	3.191	0	1	JGAF	
CC(C)Oc1ccccc1OCCN1CC[C@H](NS(=O)(=O)c2cncc3ccccc23)C1	1772600665	RFXYLUUBCRCNTD-FQEVSTJZSA-N	455.580	3.454	0	1	JGAF	
Cc1cc(-c2nnc(-c3ccc4c(c3)C[C@](CO)(NS(C)(=O)=O)CC4)o2)ccc1OC(C)C	1772629869	VNDVMRXARXGADR-XMMPIXPASA-N	471.579	3.268	0	1	JGAF	
Cc1cn(-c2ccc3n(c2=O)CCN([C@H]2C[C@H](Oc4ccccc4C(F)(F)F)C2)C3=O)cn1	1772646464	AOJACIPJVMFUDR-WKILWMFISA-N	458.440	3.427	0	1	JGAF	
CN1CCOc2c1cnn1c(-c3ccc4cc(Cl)cc(NCC5(F)CCNCC5)c4n3)nnc21	1857558300	SGUNCNYHPYXQNG-UHFFFAOYSA-N	482.951	3.325	0	1	JGAF	
Oc1ncc(F)c(N(Cc2cccc(Cl)c2)C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)n1	1857639607	OIUXGWVSFPMGKS-QFIPXVFZSA-N	490.873	3.439	0	1	JGAF	
CC(C)C[C@@H](C[P@](=O)(O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	13806992	LODXGPQGMCHDQW-FKBYEOEOSA-N	460.511	3.259	0	1	JGAF	
Cc1ccc(-n2nc3c(=O)n(CCCC(=O)N4CCN(c5ccccn5)CC4)nc(C)c3c2C)cc1	20563897	DLEGSFPUNLBSBT-UHFFFAOYSA-N	485.592	3.031	0	1	JGAF	
Cc1nnc(N2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12	20564443	FLUGQJXXENPDES-UHFFFAOYSA-N	496.015	3.026	0	1	JGAF	
O=C(NC1=CC=C[C@@H]2C(=O)C=C(c3nn[nH]n3)O[C@@H]12)c1ccc(OCCCCc2ccccc2)cc1	26021948	GEOTZKLBJDSZEX-PXDATVDWSA-N	483.528	3.410	0	1	JGAF	
CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2c(SC)ncc(C)c2=O)CC1	27899001	JIHOQIMYXZMOPX-UHFFFAOYSA-N	458.628	3.198	0	1	JGAF	
C[C@@H]1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1NC(=O)c1ccc(Cl)s1	43015267	SZERSYJWIJWQNA-KDOFPFPSSA-N	488.972	3.380	0	1	JGAF	
CCCCc1nc2c(c3c1C[C@@H](C)OC3)CN(S(=O)(=O)c1ccccc1C(=O)OC)CC2	66138889	NYNIRCSCINMHJV-MRXNPFEDSA-N	458.580	3.419	0	1	JGAF	
OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccsc4)s3)c(Cl)cc2Cl)[C@H](O)[C@@H](O)[C@@H]1O	71280927	VYSPVONHCQJLPJ-QSWMPLQWSA-N	488.414	3.284	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)OCCN(C)C)cs2)c1	82081035	GBKBGUHEBQKWHP-OAQYLSRUSA-N	483.590	3.273	0	1	JGAF	
NCCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1	82086009	BVONUQFQPZUYCP-GOSISDBHSA-N	459.955	3.281	0	1	JGAF	
COc1ccc(CNc2nc(N3CCCN(C)CC3)nc3cc(OC)c(OC)cc23)cc1OC	82127188	IBTWCJFEOZVYQB-UHFFFAOYSA-N	467.570	3.418	0	1	JGAF	
CCOC(=O)N1CCC(NC(=O)[C@@H](CCSC)Nc2nc(-c3cc(O)cc(O)c3)cs2)CC1	82195144	VLYUSKSAMZAHBV-GOSISDBHSA-N	494.639	3.492	0	1	JGAF	
C[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c(-c4nccs4)ccnc23)CCN1C(=O)c1ccccc1	95595997	ZEPXSPZRSALBEQ-OAHLLOKOSA-N	459.531	3.242	0	1	JGAF	
O=S(=O)(N[C@H]1CC[C@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@@H]1CO)c1ccc(Cl)cc1	95675462	CDLJASURWSOPPJ-KAGYGMCKSA-N	494.976	3.015	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccn1)C[C@H](C)[C@H](OC)CN(C)C2=O	95680798	CTWNRTLHJUTSKJ-AXHZCLLHSA-N	496.608	3.467	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccncc1	95699728	UUKRRDUZPZRNGK-AXHZCLLHSA-N	499.633	3.190	0	1	JGAF	
COc1cccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC2CC2)O3)c1	95701529	COSZDXKEYLPWOT-NXMSCROESA-N	453.583	3.319	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CCC(F)(F)F)O1)N1CCC(Cc2ccccc2)CC1	95886972	YGBVORFUQJJSMO-QPXUXIHVSA-N	498.586	3.420	0	1	JGAF	
O[C@](CSC(=S)N1CCN(c2ccc(F)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F	103264772	QEMXXQNAWSRNAY-QFIPXVFZSA-N	493.580	3.424	0	1	JGAF	
CC(C)Oc1cc(-c2nc(-c3ccc(S(=O)(=O)N(C)C4CC4)cc3)cnc2N)ccc1C(N)=O	203858773	XXIXQIIVQQNNRI-UHFFFAOYSA-N	481.578	3.062	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC	299875336	CUHALVCYCFGNCX-FZDNCAFZSA-N	456.539	3.327	0	1	JGAF	
O=S(=O)(c1cc(Br)cc(-c2nc3cc(Cl)ncc3[nH]2)c1F)N1CCOCC1	587136905	KXFZXQVQSINLTO-UHFFFAOYSA-N	475.727	3.201	0	1	JGAF	
CC(C)(C)OC(=O)N[C@@H](c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)C1CCCC1	587225297	KETKJJICGOBBIK-OAQYLSRUSA-N	471.602	3.069	0	1	JGAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(OCC(=O)N4C[C@H](C)O[C@H](C)C4)c(OC)c1)[C@@H](C2)C3=O	587439510	VBDUGEFFOZUFRS-UWSOWQIJSA-N	467.518	3.207	0	1	JGAF	
CCOc1ccccc1S(=O)(=O)N1CC2(C1)N[C@@H](C)Cc1ccc(F)c(Br)c12	587838622	CQXOWQJZLWKPSN-ZDUSSCGKSA-N	469.376	3.421	0	1	JGAF	
Nc1cc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)ccc1C(=O)NCCN1CCOCC1	653707194	ZKCPVVYGGSXAAO-UHFFFAOYSA-N	463.559	3.397	0	1	JGAF	
COc1cc2c(cc1OC)[C@]1(C3=C(C(C)(C)C)NN(C(N)=O)[C@@]3(O)c3ccccc31)N(C)[C@@H](C)C2	962570065	MZEVYSHZIWNRHN-FGSJYPJCSA-N	478.593	3.182	0	1	JGAF	
CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cc(OCC(=O)O)ccc3Cl)CC2)cc1	1772654402	BSJPDPZOEYWQBO-UHFFFAOYSA-N	468.959	3.102	0	1	JGAF	
Cc1cccc2c(C3=C(c4nn(C)c5ncccc45)C(=O)NC3=O)cn(CCCn3ccnc3)c12	1857557362	YTNZMXHFJRDDHI-UHFFFAOYSA-N	465.517	3.085	0	1	JGAF	
O=C(NCc1ccc2c(c1)OCO2)[C@H]1Cc2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O	1857638197	XEFHXUKJBMAIDD-LJQANCHMSA-N	480.904	3.363	0	1	JGAF	
COC(=O)C[C@H]1c2c(ccc3c2OCO3)[C@@]2(C)[C@@H](OC(C)=O)Cc3cc4c(cc3[C@@H]2N1C)OCO4	1857638645	DWIMVXPIXCYXAW-JNEFKUQGSA-N	481.501	3.180	0	1	JGAF	
C[C@H](CCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O	2356345146	KNTSMTUFIKIJQO-QPGZWZFVSA-N	477.554	3.380	0	1	JGAF	
C[C@@H]1C[C@@]23C[C@H]4C(C)(C)[C@]5(C[C@@]4(CN2C1=O)N(C)C3=O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2	2356717348	PNRZRLCKLQMXGH-MQKRHTEFSA-N	491.588	3.208	0	1	JGAF	
COc1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@H](Nc4nccc(-c5cccc(F)c5)n4)CO[C@H]23)cc1	2356847906	PAKYVDUJZVNLCL-GXRSIYKFSA-N	465.485	3.060	0	1	JGAF	
COC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(-c3ccc(F)cc3)c(OC)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	36386435	XDEDQXHOUOLPOU-PIXQIBFHSA-N	468.525	3.335	0	3	JGAF	
C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)CCN1C(=O)COc1ccc(Cl)cc1	61903564	ROQLHFWLACKFMH-IBGZPJMESA-N	490.887	3.234	0	3	JGAF	
O=C(O)C[C@@H]1c2ccccc2C(=O)N(CC(=O)NCc2nc3ccccc3[nH]2)c2ccccc21	13437646	JRWUZTRTAIUEDR-LJQANCHMSA-N	454.486	3.446	0	1	JGAF	
O=C1C(=O)N(Cc2ccccc2F)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21	13676486	GCQVILHNVZSRTL-SFHVURJKSA-N	480.517	3.397	0	1	JGAF	
COc1ccc2c(C(=O)N[C@H](CC(=O)O)C(=O)O)c(Br)ccc2c1C(F)(F)F	28376169	VRJCTMWMFYEYOM-SNVBAGLBSA-N	464.190	3.287	0	1	JGAF	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN1CC=C(c2c[nH]c3ccccc23)CC1	28529480	MVDIHPTYPOOXGQ-FIXSFTCYSA-N	467.639	3.099	0	1	JGAF	
CNC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1	36184920	SYWOHCXHUUSVLW-UHFFFAOYSA-N	480.590	3.483	0	1	JGAF	
CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2cccc3c2OCO3)n2nccc2N1	40879722	BOJUKCSXAPZPAY-QHCPKHFHSA-N	461.497	3.389	0	1	JGAF	
CCCCCCS(=O)(=O)c1cc(C)c(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(C)c1	43017527	POBARKFMLQJUDS-UHFFFAOYSA-N	486.700	3.198	0	1	JGAF	
O=CN1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1	66104081	IKLXBNGCTJXQCF-UHFFFAOYSA-N	468.435	3.032	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCCSC)N(C(=O)Cc3ccccc3OC)C2)c1	82220909	ANHRKDNXVPPTDQ-XZOQPEGZSA-N	486.634	3.302	0	1	JGAF	
C[C@H]1[C@H](O)CC[C@H]2C[C@H](CCCCCCC[C@](O)(CNC3(C)CCNCC3)CC(=O)O)CCN21	85488102	CACLTIHDCJWARI-WVBYHWPDSA-N	481.722	3.278	0	1	JGAF	biogenic,in-vitro
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1ccccn1)[C@@H](C)CO2	95681077	MPEVNWIAVMXUGU-IUKKYPGJSA-N	482.581	3.077	0	1	JGAF	
COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CC2CC2)O3)c1	95727377	QTELOAMSFJGCTO-RHGYRFJNSA-N	481.593	3.236	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccccc1	95848670	YMKOFBFXUQXMFI-MPCDZSKCSA-N	465.594	3.387	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2cccnc2)[C@H](CO)N3)c1	95878441	ILKQXIGZNGVEOV-IEZKXTBUSA-N	456.546	3.440	0	1	JGAF	
C[C@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)c1ccccc1	95885639	ZKOFYXRBCVEMOR-RABNCREUSA-N	467.566	3.095	0	1	JGAF	
C[C@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)c1ccccc1	95886020	GJTYTIMKVRFBBJ-JYZZCPHSSA-N	485.556	3.234	0	1	JGAF	
O=C(CC[C@H](NC(=O)c1ccccc1)C(=O)O)NCCC1CCN(Cc2ccccc2)CC1	142251387	APDPXKPLRPNYCX-QHCPKHFHSA-N	451.567	3.068	0	1	JGAF	
COCCOCC(=O)N[C@@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1	166976288	GYBIONQTQMSTRR-JOCHJYFZSA-N	450.539	3.344	0	1	JGAF	
O=C(Cc1ccccn1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)s1	169698190	KWCMMXRINZGQDR-UHFFFAOYSA-N	494.606	3.107	0	1	JGAF	
CC(=O)O[C@H]1C[C@]2(O)[C@H]3CC[C@H]4C[C@@H](OC=O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@@H]1C1=CC(=O)OC1	299808676	ZEEYZPOVXZIYAU-MVTACLLNSA-N	460.567	3.327	0	1	JGAF	
Cc1cc(C)c2[nH]c([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2c1	586938054	UJIXZXBMHFXHHQ-MRXNPFEDSA-N	455.989	3.287	0	1	JGAF	
CCOc1cc(/C=C\c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)ccc1OC(F)F	587131370	ZCZMTIKSBROQKV-YWEYNIOJSA-N	486.519	3.484	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)C(=O)OCC)CC2=O	587475833	MYSIUFSCKNBRRM-GKVSMKOHSA-N	475.538	3.438	0	1	JGAF	
CC[C@@]1(C(=O)O)CN(C(=O)OCc2ccccc2)CC[C@]12N[C@H](C(=O)O)Cc1cccc(F)c12	962896332	LZWKIEQUASOPPB-PNTFMKQHSA-N	470.497	3.143	0	1	JGAF	
CC(=O)Nc1ccc2c(=O)n([C@@H](C)C3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)cnc2c1	1857631482	WVVSFCHHEAFRFE-MOPGFXCFSA-N	476.577	3.463	0	1	JGAF	
C[C@@H](CCC(=O)N1CCOCC1)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356770499	XFIUNRVUFRRWGB-KZXGMMJOSA-N	477.686	3.223	0	1	JGAF	
Cc1nn(C)c(C)c1CNC(=O)C1=C(Cl)C2=N[C@H](c3cccs3)C[C@@H](C(F)(F)F)N2N1	104009909	AUYYUNLMFGUTAN-JSGCOSHPSA-N	472.924	3.460	0	3	JGAF	
CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c1	770899	YTWWZDMMJYAIDJ-NIDLKEISSA-N	465.550	3.313	0	1	JGAF	
COc1ccc(CN(C(C)=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1	776526	YZBLBCZYNDKFAS-RUZDIDTESA-N	495.620	3.408	0	1	JGAF	
CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	4034533	VGVBIXXFDSOSQR-JGZYTKQHSA-N	495.620	3.278	0	1	JGAF	
COc1ccc(-n2c(=O)c(-c3cn(C)c4ccccc34)nc3cnc(N4CCOCC4)nc32)cc1	4238861	URFDSSIAWSQFMY-UHFFFAOYSA-N	468.517	3.180	0	1	JGAF	
O=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1c(Br)cccc1Br	13738169	SGVJGTXRXJTQDN-UHFFFAOYSA-N	475.114	3.171	0	1	JGAF	
O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2ccccc2)c1	13803205	URUQCDJWYNLAGR-RDGATRHJSA-N	492.620	3.399	0	1	JGAF	
CC(C)CCC(=O)NC(=O)[C@@H](C)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C	26655558	VKAKSXYCBOQLAB-SEDAZVQISA-N	483.694	3.170	0	1	JGAF	
C[C@H](O)C(=O)N/C(=C\c1ccc(Oc2ccccc2I)cc1)C(=O)O	28477541	FOKZWUBBPCJDNY-SAIXKJTDSA-N	453.232	3.006	0	1	JGAF	
C[C@@H](n1cnc2cc(OCC(F)F)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	29545919	BEQBSEYYXHPSSV-MCMMXHMISA-N	477.418	3.059	0	1	JGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)/C=C/c4ccc(C)o4)CC3)cc21	45299049	RPIHCHKCHPDNCP-VOTSOKGWSA-N	453.470	3.122	0	1	JGAF	
COc1ccc(CN2CCC[C@H](n3cc4c(n3)CCc3c-4sc(NC(N)=O)c3C(N)=O)C2)c(F)c1	66098782	VVKXYKWOSXQDEZ-AWEZNQCLSA-N	498.584	3.285	0	1	JGAF	
CO[C@H]1[C@@H](C(=O)c2cnc3sc(C(=O)c4ccc(Cl)cc4)cn23)O[C@@H]2OC(C)(C)O[C@@H]21	66112484	HRQZVDBIRQIREM-FCGDIQPGSA-N	462.911	3.354	0	1	JGAF	
C[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCc1cccc(OC(F)(F)F)c1	82082872	PUUXVUKENLQOTG-LBPRGKRZSA-N	477.395	3.404	0	1	JGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2	82181189	BTKWLSMGJPEDNV-UNMCSNQZSA-N	457.615	3.316	0	1	JGAF	
O=C(c1ccc2ccccc2c1)N1CCN[C@H](CNc2nccc(-n3cnc4ccccc43)n2)C1	84373613	LMBQIENPGDSBEB-JOCHJYFZSA-N	463.545	3.495	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@H](C)N(C)C[C@@H]1C	95687465	KCDFBMJFIMZSPM-VFCRVFHLSA-N	473.574	3.371	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95689286	ZWIPCDYWVZDKTM-YTZAWJCFSA-N	488.629	3.493	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccccc1)CC31CN(C(=O)NC(C)C)C1	95867454	DHNWXHJFRKHAGB-NRFANRHFSA-N	462.550	3.037	0	1	JGAF	
COc1ccccc1CN1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)N(C)C)[C@@H]2CO	95879181	PBPQVSXDTLGPLF-KUSCKROYSA-N	477.605	3.066	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2	95887983	YLSJJEXLPRQGDE-WPYKKVEZSA-N	486.613	3.295	0	1	JGAF	
C[C@@H](NC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)c1ccccc1	95901679	ISBRQPNQXSURAN-XASBYKNISA-N	494.588	3.314	0	1	JGAF	
CN(Cc1ccc2c(c1C(=O)O)OCO2)C(=O)N[C@H](C(=O)NCc1ccccc1)c1ccccc1	98209579	HIXYFFRMRKDFAZ-QFIPXVFZSA-N	475.501	3.313	0	1	JGAF	in-vitro
CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C	102149350	SZMCUJANOZVTMD-BAXYEKNSSA-N	495.620	3.135	0	1	JGAF	
Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccc(Br)nc2-n2nccn2)C1	143344859	KBPPQZHPJZSYAJ-CZUORRHYSA-N	482.342	3.072	0	1	JGAF	
CCOC(=O)[C@@H]1C(CC)=Nc2ccccc2N=C1NC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O	169689404	QECDOTAGMRBKOP-CKJXQJPGSA-N	466.538	3.074	0	1	JGAF	
CNC(=O)CCc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1	169696759	XMKJWCABDCDRHE-PKTZIBPZSA-N	488.544	3.222	0	1	JGAF	
CCCOC(=O)[C@H]1[C@@H]2C(=O)C[C@H](c3ccc(OCC(=O)O)cc32)[C@H]1C(=O)OCC[Si](C)(C)C	195142347	NPMSMFQXVINOFH-YCZSINBZSA-N	476.598	3.371	0	1	JGAF	
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)Oc2ccccc2)C(C)C)ccc1OC	200710725	SWCFORJQHWZZTK-JTHBVZDNSA-N	499.608	3.338	0	1	JGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](C)[C@H]3O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	238808997	HFJOYKMMBGUONH-URFUNGPSSA-N	984.061	3.474	0	1	JGAF	
CC(C)Oc1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2c1	586961247	QQGCXDIJHGAAMN-UHFFFAOYSA-N	468.535	3.292	0	1	JGAF	
O=C1COc2cc(Br)ccc2N1CCc1nc2ccnc(Br)c2[nH]1	587001417	ZFJYKGPOTMSEJK-UHFFFAOYSA-N	452.106	3.451	0	1	JGAF	
O=S(=O)(O)c1ccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1	587108698	PLFQUSDCICNSRK-OAHLLOKOSA-N	475.470	3.354	0	1	JGAF	
COC(=O)[C@@]1(CN2C(=O)c3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587338457	CLQGGVJPHATQPB-RLWLMLJZSA-N	475.428	3.098	0	1	JGAF	
COc1cc2c3c(c1)O[C@@]1(C(=O)[C@@H](c4ccc(O)c(OC)c4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O	587456355	UOGIPQBHFBYPCO-IAVPUSHASA-N	476.437	3.166	0	1	JGAF	
COC(=O)[C@]1(O)Cc2cc(Cl)ccc2[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587552074	NDZRVJYWNIPARC-FOVJLYNBSA-N	452.846	3.363	0	1	JGAF	
C[C@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](O)CN2CCN(c3cccc(Cl)c3Cl)CC2)C1=O	653711435	LIBJRLLLOUMXMX-UZUQRXQVSA-N	495.382	3.083	0	1	JGAF	
Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(F)cc4)[C@@H]3C2)nnc1-c1ccnc(O)c1	653725016	LHVNTWQOJGSYCB-FXAWDEMLSA-N	454.575	3.415	0	1	JGAF	
C[C@]1(C2=C3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962959813	QPFIUKVSCHVPEA-YKSBVNFPSA-N	499.489	3.303	0	1	JGAF	
COc1ccccc1CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	1772580895	RABQPRPSIQAJEB-GOTSBHOMSA-N	479.577	3.146	0	1	JGAF	
COc1ccc(-n2nc(C3=NC[C@H](C)N3)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1	1772607791	JNLDMPMUJGGEEI-SFHVURJKSA-N	498.587	3.339	0	1	JGAF	
COc1cc([C@@H]2Oc3cc(OCCO)c4c(c3C[C@@H]2O)CCc2cc(O)ccc2-4)ccc1O	2356400212	SZSANOYMQDHKSS-LVXARBLLSA-N	450.487	3.280	0	1	JGAF	
Cc1cc(CNC(=O)[C@H]2CCC[C@H](NCc3ccc(C(F)(F)F)cc3)CN(C)C(=O)C2)no1	2356481952	BZSCBQPNVWUDDP-HKUYNNGSSA-N	466.504	3.425	0	1	JGAF	
C[C@@H]1C[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)[C@@H](O)C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@@H]3[C@@]2(C)O)OC1(C)C	2356501459	BCZIXMFNQQMCFI-QDEKZYPFSA-N	478.670	3.239	0	1	JGAF	
CC(=O)O[C@@H]1[C@H](C(C)C)[C@@H]2[C@H]3O[C@@H](CC(C)=CCC[C@]3(C)O)[C@@H]2[C@@](C)(OC(C)=O)[C@@H]1OC(C)=O	2356808415	YTPBPAAOWBRCOL-CNWCRKEOSA-N	480.598	3.338	0	1	JGAF	
Cc1noc(C)c1S(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)CC(c1ccccc1)c1ccccc1	61905690	AOVVIEDXKDRCDC-RUZDIDTESA-N	481.574	3.310	0	3	JGAF	
O=C1OCCNC(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\C[C@H]1Cc1ccc(F)cc1	61948580	XZBPAIHDGFOOHV-GERVNPBSSA-N	496.579	3.021	0	3	JGAF	
CS(=O)(=O)N1Cc2cc(C(=O)NCC3CC3)nc(-c3cccc(-c4cccnc4)c3)c2[C@H]1CCO	199204264	CQRQBNLRUPUPIX-HSZRJFAPSA-N	492.601	3.149	0	3	JGAF	
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCN3CCC(Cc4ccccc4)CC3)C2)cc1	201442305	MNGMDFJVQCEJSE-RUZDIDTESA-N	483.678	3.467	0	3	JGAF	
CC(=O)N1CCC2(CC1)C[C@H](NCc1ccccc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2	777697	AHWCVJUGGASODV-VWLOTQADSA-N	477.605	3.278	0	1	JGAF	
CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	4039403	GEOGPOBCOVGJKX-UPVQGACJSA-N	498.624	3.328	0	1	JGAF	
CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c1	4204604	ZUFRDHFVHRFFJE-KIFXHHALSA-N	465.550	3.361	0	1	JGAF	
COc1ccc2onc(N3CCN(CCCCNC(=O)c4cccc(N5CCOCC5)c4)CC3)c2c1	13679110	DNZUVQAJHJARBX-UHFFFAOYSA-N	493.608	3.005	0	1	JGAF	
CC(C)C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)[C@@H](O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	22934168	UFLRUGWXFYIYHV-OJJQZRKESA-N	481.593	3.162	0	1	JGAF	
Cc1cc(C(=C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c2nnnn2C)c2ccc(F)c(C)c2)ccc1F	26816871	LZRZADKQIIVKBB-LXORQPIJSA-N	484.503	3.207	0	1	JGAF	
CCC[C@H]1CCCC(=O)N[C@@H](CO)CCC[C@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O1	36412542	SGJNUKUCBPFPJZ-MALNDZBISA-N	460.615	3.235	0	1	JGAF	
O[C@](CN1CCN(CCCCCOc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F	45288266	YABYEEGNQFFNNY-AREMUKBSSA-N	485.579	3.311	0	1	JGAF	
O=C(NC(=S)Nc1ccc(O)cc1)c1cccc(C(=O)NC(=S)Nc2ccc(O)cc2)c1	66111665	FMPMXEFTBRNCOL-UHFFFAOYSA-N	466.544	3.351	0	1	JGAF	
C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCCC[C@H]1c1ccc(Cl)cc1)c1ccc(-n2cccn2)cc1	71341969	JSERLHVWMSVIHR-TXCSNJEZSA-N	496.995	3.179	0	1	JGAF	
CC(C)(C)C(=O)Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	72109914	CVWUQOMZHQTRSV-AREMUKBSSA-N	498.578	3.251	0	1	JGAF	
CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21	82172663	GDQPKFFBOMVNJS-RBBKRZOGSA-N	472.630	3.325	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)cnc2O[C@@H]1CN(C)CC1CC1	95727517	NIIMUHIBRVRYDP-MPCDZSKCSA-N	494.636	3.012	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)Oc2cc(-c3cccc(F)c3)ccc2S1(=O)=O	95731087	SBQRHQGOZJVRTE-SAHWJRBASA-N	490.597	3.130	0	1	JGAF	
O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCc1cc(F)cc(F)c1	95905167	VYRLSVAEDHJUCK-ZCNNSNEGSA-N	499.436	3.496	0	1	JGAF	
CCOC(=O)[C@@H]1CS[C@@]2(C(=O)N(C)c3ccc(Br)cc32)N1C(=O)c1ccccc1	96908994	OROCRIBOAXEUPB-UWJYYQICSA-N	475.364	3.399	0	1	JGAF	
CN1CCN(CC(=O)OCc2ccc(C[C@H](SCCc3ccc(F)cc3)C(=O)O)cc2)CC1	114962991	UEMBYQGWCHULKT-QHCPKHFHSA-N	474.598	3.088	0	1	JGAF	
C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	135658334	LOHYQIICSUGJLE-LUJQLSOCSA-N	452.676	3.353	0	1	JGAF	
CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1cccnc1OCC(N)=O	169695381	VIRXPEVSCYJREQ-RTWAWAEBSA-N	477.542	3.173	0	1	JGAF	
NC(=O)c1cnn2cc(-c3ccc4scnc4c3)cc2c1NC12CC3C[C@](O)(C1)C[C@](O)(C3)C2	169710840	XCYREQXYNMROGB-MFJZQDNXSA-N	475.574	3.320	0	1	JGAF	
CCc1ccc(S(=O)(=O)N2[C@H]3CCC[C@H]2[C@@H]2c4c(cc(OC)cc4OC)CCN2C3=O)cc1	253640051	UIEYFILNLTYGIJ-AWRGLXIESA-N	470.591	3.318	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)[C@H](O)c1ccc(Cl)cc1	253694795	BSAMHYVTBLABFF-IYRWYFENSA-N	470.953	3.280	0	1	JGAF	
CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)CN2CCOCC2)[C@H]1c1ccccc1	253778688	JSNKZNVIDARGEO-PFATUAPWSA-N	452.551	3.201	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc(OCc2nc3c(Br)cnc(Br)c3[nH]2)cc1	586931830	LOBXLQIPTROGQZ-UHFFFAOYSA-N	490.177	3.312	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=S)NCCCN3CCOCC3)c(=O)c3ccccc23)c(O)c1	587671245	UKGJJFYSHJFAFO-UHFFFAOYSA-N	495.649	3.060	0	1	JGAF	
Oc1ncnc2c(-n3cc(CCN4CCC(Cc5ccc6c(c5)OCO6)CC4)cn3)nccc12	653730877	UZFOOEZHJLPYBL-UHFFFAOYSA-N	458.522	3.142	0	1	JGAF	
CC(=O)c1c(C)c2cnc(N[C@H]3C[C@@H](O)CCN3c3cccnc3)nc2n(C2CCCC2)c1=O	1772590002	YRMZFPLNRCXCSY-PZJWPPBQSA-N	462.554	3.212	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1cc(C(F)(F)F)nn1C	1857577889	VVRSSUXJJBZACA-UHFFFAOYSA-N	485.470	3.264	0	1	JGAF	
CN(C)CCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@H]2NC(=O)c1cccc(F)c1	2356822220	FTELGADXXFCFCN-PJTSNVSCSA-N	461.622	3.350	0	1	JGAF	
CCC[C@@H](O)C[C@H](O)CC(=O)CCc1ccc(O)c(OCn2cc3c(c2=CCC(C)C)=CC=N3)c1	2356843670	NOCXXSHXRYXDGR-GGAORHGYSA-N	482.621	3.357	0	1	JGAF	
O=C(C1=C[C@@H](c2ccccc2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	13118571	FXFHYMGKYIMZGS-KCWPFWIISA-N	494.588	3.263	0	3	JGAF	
O=C(c1cccs1)N1CCC(c2nc3n(Cc4cccc(Cl)c4)[nH]nc-3c(=O)n2)CC1	103743711	HTOGPKBMEHHRRP-UHFFFAOYSA-N	454.943	3.249	0	3	JGAF	
CC(C)c1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCN2CCOCC2)cc1	769381	RVPORSLWRCIOEI-AZGAKELHSA-N	464.610	3.416	0	1	JGAF	
COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC	4049683	NGCKRNPGMARIMB-YSNWRPKNSA-N	454.523	3.224	0	1	JGAF	
COc1c2ccc(c1OC)Oc1cc(ccc1O)/C=C/C(=O)NCCCNCCCCNC(=O)/C=C/2	5765701	VLJFIIWEERHAMV-QYFNTBEASA-N	495.576	3.234	0	1	JGAF	
COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(Br)cc4)CC3)nc(N)c2cc1OC	25963353	MHIHVTNOKUCTSW-VMPITWQZSA-N	498.381	3.354	0	1	JGAF	
O=C(O)CNC(=O)[C@@H](C[C@H](COc1ccccc1)C(=O)O)Oc1ccc(-c2ccccc2)cc1	27754608	KEBNPMOYHMNBOJ-NFBKMPQASA-N	463.486	3.472	0	1	JGAF	
COc1ccccc1CCNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccc(F)cc2)n1	82140990	QMRNTXVZBDXLLI-UHFFFAOYSA-N	477.540	3.250	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1	82199591	CQHIGSAWDCPENX-ZPNXMPSNSA-N	469.626	3.346	0	1	JGAF	
Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2	95715372	PDKSEBPZHUJMLV-DFIYOIEZSA-N	488.588	3.444	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N[C@H](C)c3ccccc3)O[C@@H]1CO2	95892962	YBRLGVDHYMUGPQ-LWSJSWBQSA-N	494.592	3.476	0	1	JGAF	
COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CCn2cc(-c3ccccc3)nn2)O[C@H]1CO	95905094	NDVPIYMUFIVVFZ-LEDOBFOHSA-N	451.527	3.074	0	1	JGAF	
CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@](O)(CC(=O)O)C2	100058857	XKVDTEPESVJNPJ-UKDVSSAZSA-N	459.608	3.409	0	1	JGAF	in-vitro
COc1cc(Br)cnc1C(=O)Nc1ccc(F)c([C@]2(C(F)F)COCC(N)=N2)c1	113658813	QWVPXISELPMSGX-SFHVURJKSA-N	473.249	3.092	0	1	JGAF	
O=C(Nc1ccc(C2CCN(C(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cc1)N1Cc2ccccc2C1	166662863	VQOLUNNKBSTYCN-JOCHJYFZSA-N	467.591	3.375	0	1	JGAF	
COCCOCC(=O)N[C@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1	166976183	GYBIONQTQMSTRR-QFIPXVFZSA-N	450.539	3.344	0	1	JGAF	
COCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCN(C(C)=O)CC1	218068108	KJJHVYQYRRIELV-UHFFFAOYSA-N	494.621	3.321	0	1	JGAF	
O=C(NC1=N[C@H]2CCc3cc(O)ccc3[C@H]2C1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1	253699214	HVTBHVAKSYJRJK-IMWWXNSKSA-N	481.618	3.494	0	1	JGAF	
COc1c(OC[C@H]2CC2(F)F)ncnc1N1CC[C@@H](Oc2ccc([C@H](C)NC(C)=O)cc2)C1	261125643	KDLOJWQDNCEYFA-POZUXBRTSA-N	462.497	3.374	0	1	JGAF	
Cc1ccc(C(=O)N2CCN(C(=O)c3csc(Cc4n[nH]c(=O)c5ccccc45)c3)CC2)cc1	299833055	NMGZKRBZNKVLGU-UHFFFAOYSA-N	472.570	3.482	0	1	JGAF	
C[C@]1(CN2C(=O)c3ccccc3S2(=O)=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587372249	FEBYLLLVBWIPSA-XUZZJYLKSA-N	467.474	3.494	0	1	JGAF	
COc1cc2c3c(c1)O[C@@H](c1c(N4C[C@H](C)O[C@H](C)C4)nc4c(C)cccn4c1=O)[C@@H](C2)C3=O	587437550	GVTLHDXBPGJDNJ-LBUWTTHGSA-N	461.518	3.114	0	1	JGAF	
CCOC(=O)C1CCN(C(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1	587580775	DNVLWCVQXMSYHO-BWKNWUBXSA-N	453.491	3.304	0	1	JGAF	
COc1cc2[nH]c3c(c2c(OC)c1OC)CCC[C@@]31N[C@H](C(=O)O)Cc2cc(C)c(O)cc21	963548100	FAQOSUAGMNVIQQ-GKVSMKOHSA-N	452.507	3.387	0	1	JGAF	
O=S(=O)(NC[C@]1(O)CCOc2ccc(Br)cc21)c1ccc(Br)s1	1857555560	SQKTVOJSCXAQQS-CQSZACIVSA-N	483.203	3.222	0	1	JGAF	
C[C@]12CC[C@H]3O[C@@H](Cc4ccccc4)OC[C@]3(C)[C@@H]1CC[C@@H](O)[C@H]2CC(=O)N1CCOCC1	2356305674	VVKABLHBSGNMDU-IOHHKYDESA-N	457.611	3.413	0	1	JGAF	
C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](OS(=O)(=O)O)C[C@@H]1C[C@H]3O	2356810030	AUVYDCOKXDDYKR-ZEDRFFRYSA-N	488.643	3.276	0	1	JGAF	
CC1=C[C@H](CNC(=O)c2ccncc2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1	2356838257	NAFXSXCLEQMJDG-ISJGIBHGSA-N	476.645	3.363	0	1	JGAF	
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N[C@@H](CC(=O)O)c1cccc(Br)c1)C(=O)C2	101273522	OCTVJPVMQRBIAV-ZUEVXXBESA-N	458.374	3.280	0	3	JGAF	
CS(=O)(=O)c1ccc(OC[C@@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	199359623	QSMWXXVJBMFTQW-VWLOTQADSA-N	495.641	3.478	0	3	JGAF	
O=C(NCCN1CCOCC1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F	4049080	KRGIIDZSDPFJOD-PZJWPPBQSA-N	476.346	3.128	0	1	JGAF	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](C(=O)O)C(C)C	5846804	BQVNTZFDEBONBA-ACRUOGEOSA-N	491.629	3.173	0	1	JGAF	
O=C(C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1Cc2ccccc2C1=O)OCc1ccccc1	5957061	PAERWINHNYSKGS-BJKOFHAPSA-N	486.524	3.339	0	1	JGAF	
O=C(CN1C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc21)Nc1ccc(Cl)cc1F	8591406	SWLWOTCDHYNNAE-UHFFFAOYSA-N	481.933	3.064	0	1	JGAF	
CC(C)N(Cc1ccc(S(=O)(=O)N2CCNCC2)cc1)c1ccc2c3c(cccc13)C(=O)N2	13450086	VTGQBPUXPMQZFV-UHFFFAOYSA-N	464.591	3.414	0	1	JGAF	
Cn1nnc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1	13493002	USCDVFNXTCISHV-UHFFFAOYSA-N	488.571	3.165	0	1	JGAF	
O=C(O)CN1C(=O)c2cc(Cl)ccc2N(Cc2ccc(Br)cc2F)[S@]1=O	13649873	HZXLNKMWRGHBOI-SANMLTNESA-N	461.696	3.367	0	1	JGAF	
Cc1nnc(N2CCC(C(=O)N3CCN(C)CC3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12	20564444	FWFDAWLNLUCUBL-UHFFFAOYSA-N	468.005	3.076	0	1	JGAF	
CC(C)CCNC(=O)[C@@H](C)NC(=O)CC[C@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C	26569232	AJTNIRXYGVGRCG-PQNGQFLHSA-N	482.710	3.151	0	1	JGAF	
CC(C)C[C@H](O[P@](=O)(O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O	29328705	KUUHEZDFPLMXFM-WDSOQIARSA-N	486.502	3.491	0	1	JGAF	
Cc1c(NC(=O)CSC(=S)N2CCN(Cc3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C	31871562	YBERZWDLPZNKTJ-UHFFFAOYSA-N	495.674	3.259	0	1	JGAF	
N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1cc(Cl)ccc1Cl)Cc1ccccc1F	43020440	GUKXSTARZIHVLU-SJORKVTESA-N	488.412	3.362	0	1	JGAF	
Cc1nc(Cc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1	63306731	JXEIFWYMJZWNJC-UHFFFAOYSA-N	487.029	3.161	0	1	JGAF	
CC[C@@H](COC)Nc1nc(N2CCN(C(=O)c3ccoc3)CC2)nc2cc(OC)c(OC)cc12	82118306	XZLYCCJLPWJJFD-KRWDZBQOSA-N	469.542	3.039	0	1	JGAF	
CCN(CC)C(=O)[C@@H]1CCCN(c2nc(NC[C@@H]3CCCO3)c3cc(OC)c(OC)cc3n2)C1	82125224	RPGKEFGCAUCYJH-MSOLQXFVSA-N	471.602	3.323	0	1	JGAF	
CCCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	82197202	QWBZXEYWWFDAIF-JWQCQUIFSA-N	495.620	3.448	0	1	JGAF	
CSCCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1SC	82218397	FENKIUCBLMZFNG-ICSRJNTNSA-N	459.637	3.473	0	1	JGAF	
CNCc1cc2c(cc1OC)[C@H](O)[C@H]([C@H]1COc3ccc(OC)cc3[C@H]1O)[C@@H](CCCOC)O2	85592972	QKCVXOBFZZAVIC-CGPXAAJGSA-N	473.566	3.003	0	1	JGAF	biogenic,in-vitro
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@H]1CN(C)Cc1ccc(F)cc1	95700549	NIPHEDWMGMRCQW-GGUMNFRJSA-N	479.556	3.030	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)NCC1CC1	95886523	LOOZGNFGCOROAR-WCIQWLHISA-N	486.396	3.051	0	1	JGAF	
COc1ccc(NC(=O)N[C@H]2CC[C@H](CCn3cc(-c4ccccc4F)nn3)O[C@H]2CO)cc1	95906795	RHKONGSZIWJHSQ-JZWVFAODSA-N	469.517	3.213	0	1	JGAF	
C[C@H]1CN(c2ncc(C(=O)NC3[C@H]4CC5C[C@H]3CC(O)(C5)C4)c(C3CCCC3)n2)C[C@@H](C)O1	103247114	LZSHNCJHTRPTNG-SALGUJILSA-N	454.615	3.417	0	1	JGAF	
NCCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1	168556160	AOFZIDXBNLRVDD-AYRXBEOTSA-N	455.422	3.142	0	1	JGAF	
Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3ccc4oc(=O)[nH]c4c3)n(-c3ccccc3)c(=O)c12	209010403	CHYVFILMZHSKJD-HNNXBMFYSA-N	494.515	3.440	0	1	JGAF	
CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)[C@@]12C[C@@H]4C[C@H]1C[C@@H](C4)C2)[C@H]1[C@@H](C[C@H]3C)C1(C)C	299845748	VTGFWPDGMQGFMN-RXWKOVJISA-N	496.644	3.192	0	1	JGAF	
CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(S(=O)(=O)N(C)[C@H]3CCN(C)C3)cc2)c1	299877292	GZWVRFYZWMYOCP-ZCYQVOJMSA-N	482.650	3.448	0	1	JGAF	
CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1	299881482	OBPVDQBXEWUCQY-CQOQZXRMSA-N	482.625	3.097	0	1	JGAF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)nc(Cl)c2[nH]1	586934656	DEBZBHKECVSITG-LLVKDONJSA-N	497.813	3.372	0	1	JGAF	
CN1CCN(c2ccc([C@]3(C)c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)s2)CC1	963136549	GDEQHWHYZHPIDA-IVZQSRNASA-N	478.640	3.466	0	1	JGAF	
Cc1cnc([C@@H]2CN(c3ccc(C(F)(F)F)cn3)CCN2C(=O)C2CCS(=O)(=O)CC2)s1	1772581631	YBTJOTKCDWXHNX-INIZCTEOSA-N	488.557	3.080	0	1	JGAF	
CN1CCOc2c1cnn1c(-c3ccc4ccc(Cl)c(NCC5(F)CCNCC5)c4n3)nnc21	1857576902	PQKSGKOVSKUOPB-UHFFFAOYSA-N	482.951	3.325	0	1	JGAF	
C=CC(=O)Nc1cc(Nc2nccc(=NC(=O)c3ccccc3)[nH]2)c(OC)cc1N(C)CCN(C)C	1857612133	KRNMWAXVLSBLCX-UHFFFAOYSA-N	489.580	3.025	0	1	JGAF	
O=C(O)C[C@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	2356304594	TUPXGOFVOFZICT-YJMBLLCNSA-N	481.568	3.050	0	1	JGAF	
COc1cc([C@H]2Oc3c(O)ccc(-c4oc5cc(O)cc(O)c5c(=O)c4O)c3[C@@H]2CO)ccc1O	2356501917	QTUKBBWZRIDKBH-ZAMGYDSWSA-N	480.425	3.206	0	1	JGAF	
NC(=O)C1CCN([C]2C=C(c3noc([C@@H]4CCCN4Cc4cc5ccccc5o4)n3)C=CN2)CC1	2356854035	KOFZFOIHJNCONP-NRFANRHFSA-N	473.557	3.340	0	1	JGAF	
CC(C)(C)n1nnnc1[C@@H](c1cccs1)N1CCC2(CC1)C(=O)NCN2c1ccccc1	95569680	LHJCDHJSSVFBIT-LJQANCHMSA-N	451.600	3.008	0	3	JGAF	
CCOC(=O)Oc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2	5766423	YLBOJVNAUCVADO-KRWDZBQOSA-N	457.479	3.398	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1cccc(Cl)c1	13681289	NXUBZENTAKDYCG-JQVVWYNYSA-N	468.937	3.429	0	1	JGAF	
CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)C(F)(F)F)c1=O)C(=O)C(F)(F)F	13738724	HQOLYAHAXMEHSL-MRXNPFEDSA-N	491.388	3.288	0	1	JGAF	
CCOC(=O)C[C@@H](NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1)c1cnc2ccccc2c1	26481951	RXOKTGVCZQPCRN-OAQYLSRUSA-N	461.522	3.048	0	1	JGAF	
CC(C)CCNC(=O)[C@@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C	27212377	JYXIUEFMDOHZNI-VVSUKSJXSA-N	455.684	3.254	0	1	JGAF	
CS(=O)(=O)Nc1ccc(CNC(=O)/C=C/c2ccc(I)cc2)cc1F	40833855	KLOPICDADCEBGF-WEVVVXLNSA-N	474.295	3.131	0	1	JGAF	
Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NC[C@@H](O)c3ccccc3F)nn2)CC1	45336146	GNPRRBLFZQIRCI-HSZRJFAPSA-N	462.525	3.487	0	1	JGAF	
C[C@H]1CC2(CCC2)n2cc(C(=O)O)c(=O)c3c(N)c(F)c(NCCNc4ccccn4)c(c32)O1	59223663	KOFKPLUCMPXZKA-ZDUSSCGKSA-N	467.501	3.390	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C1=O	95856971	RKKXJKOURJKNHL-ZMPRRUGASA-N	458.534	3.251	0	1	JGAF	
Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5cn(C)cn5)C[C@H]34)cc2)c1	95873776	QKDZBPPOMHIQFZ-DGWZTRNLSA-N	480.634	3.009	0	1	JGAF	
CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95891773	IWVJBRANISMXQG-ZRCAFCQKSA-N	488.491	3.126	0	1	JGAF	
COC12CC3C[C@@H](C1)C(NC(=O)[C@H](C)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)[C@@H](C3)C2	100066029	RHLWLLOOQKGFSE-KQGIAKHBSA-N	466.548	3.321	0	1	JGAF	
CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C	101371096	SVXURYJJZRBANX-XXLIYTEMSA-N	479.621	3.435	0	1	JGAF	
O=C(NCCc1ccncc1)C1CCN(C(=O)c2nccn2Cc2ccc(Cl)cc2)CC1	103279530	CEHHTOMVMJIHBM-UHFFFAOYSA-N	451.958	3.191	0	1	JGAF	
C[C@H]1C=C[C@@H](C)N1C(=O)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)s1	144900731	FJPIGGDHYIHMFX-IVSZAIQQSA-N	489.561	3.001	0	1	JGAF	
Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3N3CCOCC3)cc2)no1	169696362	TXJZZCKBGCTMFI-GOTSBHOMSA-N	488.544	3.380	0	1	JGAF	
CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN[C@@H]1CCNC1=O	207342385	BQGCDWWKWBZGAX-MRXNPFEDSA-N	480.594	3.025	0	1	JGAF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)N3CCN(C)CC3)cc2)n1	221127484	YZSNUFUKFQXURH-FXAWDEMLSA-N	452.559	3.019	0	1	JGAF	
C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2cccc(C(F)(F)F)c2)no1	221668770	MNEAZYGMJQUBOF-MISXGVKJSA-N	464.404	3.425	0	1	JGAF	
NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(CC(N)=O)cc3)c[nH]2)CC1	299830302	IGRKEFVWAIORPU-PMVMPFDFSA-N	459.594	3.270	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2Cc3ccccc3[C@@H](OCc3ccccc3)[C@@H]2CO)cc1	299868567	RUDPFNLNZAWFBA-YMSRPXOMSA-N	494.613	3.323	0	1	JGAF	
NS(=O)(=O)c1ccc(CCc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1	586930822	ZCDMVVVJVOKGTQ-UHFFFAOYSA-N	490.994	3.450	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)cc(C)c3[nH]2)[C@@H](C)O)cc1	586939858	XYSVTEKZFFFRPN-PIGZYNQJSA-N	454.346	3.043	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCCO3)N[C@H](C)Cc2cc(Br)c(F)cc21	587833097	FMLQVGLAKVNCTC-VERVWZFWSA-N	478.314	3.269	0	1	JGAF	
CC(C)=CCC/C(C)=C/CO[P@](=O)(O)O[P@](=O)(O)OCC[C@@](C)(O)[C@H](F)C(=O)O	914431213	ACYPMTKDKJZHBJ-PZLHCRFSSA-N	462.344	3.494	0	1	JGAF	
CCCCC[C@H]1CC[C@@]2(c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)[C@@H]1CCCC(=O)O	963217203	PFNNYKKUDFXTBX-MUHARZRKSA-N	456.587	3.224	0	1	JGAF	
C[C@@H](c1cn(C)cn1)n1c(=NC(C)(C)C)[nH]c2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)cccc2c1=O	1857563241	ORPVEVRJSBYOAF-KGLIPLIRSA-N	459.554	3.171	0	1	JGAF	
CN(CCN=c1ncc(-c2ccc3c(N=c4cncc[nH]4)ccnc3c2)c[nH]1)C(=O)OC(C)(C)C	1857563894	QYVXDVMEBZRUJT-UHFFFAOYSA-N	472.553	3.348	0	1	JGAF	
Clc1cc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3cccnc3)[nH]c2cc1Cl	1857641334	NFGOADORCRMUJZ-UHFFFAOYSA-N	495.378	3.415	0	1	JGAF	
O=C(NCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1)c1cc(Cl)ccc1O	1857771524	PUYXOOMUWPSNCE-UHFFFAOYSA-N	460.895	3.475	0	1	JGAF	
CC1CCN(C(=O)[C@H](C)[C@@H]2CC[C@]3(C)CC[C@H](NC(=O)c4cnccn4)[C@H](C)[C@H]3[C@@H]2O)CC1	2356308815	AOVBWVQZAXZXIZ-WQIBXYJNSA-N	456.631	3.293	0	1	JGAF	
COC(=O)C[C@H]1[C@]2(C)C(=O)CC=C(C)[C@H]2[C@@H](OC(C)=O)[C@H]2O[C@H]3C[C@@H](C4=CCOC4=O)C(C)=C3[C@]21C	2356461117	WCUCXGGXUMYXNT-UMPATCSASA-N	498.572	3.246	0	1	JGAF	
CC[C@H](C)N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(C)cc43)[C@H]2C1=O	2356597780	UOYSFVBRWWUXGQ-TWOIWGADSA-N	456.546	3.238	0	1	JGAF	
COc1ccc([C@]2(O)c3c(ccc(C=C[C@]4(C)CC[C@H](C(C)(C)O)O4)c3O)NC(=O)[C@H]2OC)cc1	2356719322	UUEDXFOVEZEJLQ-YVAZPRMJSA-N	483.561	3.326	0	1	JGAF	
COc1ccc([C@@H]2[C@H](C(=O)NC[C@@H]3CCCO3)CCC(=O)N2c2ccc3c(c2)OCO3)cc1	4142125	OLCUETBBKUZITO-DCLXLUIPSA-N	452.507	3.203	0	3	JGAF	
O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCOCC1	13118563	HUXFAZYTAAPCKX-NLFFAJNJSA-N	477.513	3.075	0	3	JGAF	
COc1ccc(Br)cc1-c1onc(-c2ccc(F)cc2)c1C(=O)NC[C@@H](O)CO	773844	BXXCECCLTNFHLH-CQSZACIVSA-N	465.275	3.002	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)NCCOCCO	4152103	IMNDPLXFMQSHME-PZJWPPBQSA-N	495.345	3.204	0	1	JGAF	
CC(=O)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2c(-c4cccs4)ccc(=O)n2C3)cc1	25434767	ZLHSLXLAGIRUMZ-SJORKVTESA-N	469.588	3.343	0	1	JGAF	biogenic
O=C(O)C[C@H](NC(=O)OCc1ccccc1)[C@@H](O)COC(=O)c1c(Cl)cccc1Cl	26938044	JGXOSHOVVNTQPI-HOTGVXAUSA-N	456.278	3.281	0	1	JGAF	
CCCc1c(OCc2ccc(C(=O)O)cc2OCCCn2cnnn2)ccc(C(C)=O)c1O	27890240	OOZMMPHUGPUYBV-UHFFFAOYSA-N	454.483	3.280	0	1	JGAF	
O=C(C1CCN(c2ccncc2)CC1)N1CC[C@H](CNS(=O)(=O)/C=C/c2ccc(Cl)s2)C1	28955951	ASCJOLCTLQNNHH-LEHPZIBWSA-N	495.070	3.452	0	1	JGAF	
O=C(NCc1nccs1)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1	29039001	WFANHWFYMZGLSS-UHFFFAOYSA-N	469.386	3.101	0	1	JGAF	
CNC(=O)[C@@H]1CCC[C@@H]1n1cnc2c(NCc3ccccc3I)ncnc21	29132507	JXBYCZSOHLRSFB-HIFRSBDPSA-N	476.322	3.130	0	1	JGAF	
COc1ccc([C@@H]2CC(=O)[C@@H](C)[C@H](c3ccc(OC)cc3)N2C(=O)CN2CCOCC2)cc1	40776358	YYZZJLCNMMKIOC-KXVHNFKESA-N	452.551	3.256	0	1	JGAF	
CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CN(C)S3(=O)=O)ncc1C(F)(F)F	45496857	VDHXKVFKJRJHDS-HZPDHXFCSA-N	470.521	3.268	0	1	JGAF	
COCCCN(C(C)=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	82180434	MTUNVKQXLFMTJU-DEOSSOPVSA-N	487.641	3.160	0	1	JGAF	
COc1ccc(-c2nc3c(NCCCNC(=O)C4CC(O)C4)c(Br)cnc3[nH]2)cc1	84603155	WHHJYUVJNITNFN-UHFFFAOYSA-N	474.359	3.085	0	1	JGAF	
O=C(N[C@@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@@H]21)/C(=C/c1ccccc1)NC(=O)c1ccccc1	84740473	LTCGJNLDQOMMMI-KFMJBLFXSA-N	484.552	3.325	0	1	JGAF	
CN(C)C(=O)c1ccc2c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n(C)c2c1	95560466	CTBFPKAPHFJHBI-GOSISDBHSA-N	493.011	3.219	0	1	JGAF	
COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95891916	YSSOTBOETUWHJY-QFIXIFRTSA-N	474.460	3.161	0	1	JGAF	
O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO	95906480	KGEILZHIFGEFND-IPMKNSEASA-N	497.518	3.179	0	1	JGAF	
CC1CCN(C(=O)[C@H](CCn2cccc2C#N)NS(=O)(=O)c2cc(Cl)c(N)cc2Cl)CC1	115083567	VLUQTRJGDOZHRP-IBGZPJMESA-N	498.436	3.244	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2N)c1N1CC[C@H](N)CC(F)(F)C1	169699346	SGYMWLMPBXCOJJ-NSHDSACASA-N	465.505	3.080	0	1	JGAF	
CC(C)[C@@H](NC(=O)N[C@@H]1CC[C@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1	213403648	OHILZTIHDULTLZ-ZSTWQFLISA-N	466.022	3.023	0	1	JGAF	
COC(=O)N(Cc1ccco1)C(=O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1	299827318	XPCNOUGFZPLYMF-UHFFFAOYSA-N	454.460	3.033	0	1	JGAF	
Cn1nccc1CS(=O)(=O)Cc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1	586921053	BHSXXFMMIXTAQR-UHFFFAOYSA-N	453.240	3.073	0	1	JGAF	
COC(=O)c1cc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c2c(F)c1Nc1ccccc1	586923375	JOHLLIGJHSEKCP-UHFFFAOYSA-N	457.487	3.081	0	1	JGAF	
CCOC(=O)c1cc(Br)c2[nH]c(-c3sc(NS(C)(=O)=O)nc3C)nc2c1	586953672	PXPVEXLHEBQZEV-UHFFFAOYSA-N	459.347	3.306	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(F)cc(C(=O)O)c3[nH]2)cc1	586953790	ZQINXQBFQSWNAV-KRWDZBQOSA-N	492.529	3.253	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc([C@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c2c1	587194155	MWOIVKMDOONQTM-KRWDZBQOSA-N	453.609	3.159	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)[C@H]3CCc4nncn4C3)c(=O)c3ccccc23)cc1OCC	587671266	ZTTWTGXCUMZIIO-KRWDZBQOSA-N	459.506	3.355	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CN1CCN(Cc2ccccc2)CC1	587869425	IKZMTROJOAOPAR-UHFFFAOYSA-N	459.472	3.431	0	1	JGAF	
CC[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1	653665377	IJNCLBHMLWMJOZ-RXSFTSLZSA-N	450.465	3.028	0	1	JGAF	
O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2ccc(OCCN3CCOCC3)cc2)N1	962707289	PHOUCUCVDIZQQG-NHCUHLMSSA-N	468.447	3.244	0	1	JGAF	
COc1cc(C(F)(F)F)cc([C@H]2OC(=O)N(C(=O)NCc3cncc4ccccc34)[C@H]2CO)n1	1772652730	NMJJEAMGZDXCEE-PKOBYXMFSA-N	476.411	3.421	0	1	JGAF	
Cc1cc(C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@@H](C)c2ncc(-c3ccccc3)[nH]2)no1	1857549214	PIWULMOLVXIGTP-QRFRQXIXSA-N	492.580	3.140	0	1	JGAF	
O=C1CC[C@@H](N2Cc3cc(CNC(=O)Nc4ccccc4-c4ccccc4)ccc3C2=O)C(=O)N1	1857643322	XVIIKLFZGSJDCQ-HSZRJFAPSA-N	468.513	3.436	0	1	JGAF	
O=C1CC[C@H](N2Cc3cc(CNC(=O)Nc4ccccc4-c4ccccc4)ccc3C2=O)C(=O)N1	1857643323	XVIIKLFZGSJDCQ-QHCPKHFHSA-N	468.513	3.436	0	1	JGAF	
COc1ccc(CCN=c2[nH]c(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1	1911572834	WCMWVOBTIFCSKN-UHFFFAOYSA-N	453.978	3.106	0	1	JGAF	
NCCCCCCCNc1c(NCCCOc2cccc(CN3CCCCC3)c2)c(=O)c1=O	1911577784	AAVKRXGEJMXUSX-UHFFFAOYSA-N	456.631	3.471	0	1	JGAF	
CO[C@@H]1[C@H](C)O[C@H](Oc2cccc(CCCCCCCCCCC(=O)O)c2N)[C@@H](O)[C@H]1O	2356542056	LXWXLGKTWZOGQR-AEXWLAFLSA-N	453.576	3.267	0	1	JGAF	
CC(=O)OCC1=CCC=C(Cl)CC[C@H]2C[C@@H](OC(=O)CC1)[C@H]([C@@H](O)C=C(C)CC(=O)O)O2	2356575888	GJJSIFLXJIZTHA-GJPOJAMWSA-N	470.946	3.414	0	1	JGAF	
COc1cc(O)cc([C@@H]2O[C@H](c3ccc(OC)c(O)c3)[C@@H](COC(C)=O)[C@H]2COC(C)=O)c1	2356602838	NECLHCKPSOSEPU-TYJFDUFHSA-N	460.479	3.286	0	1	JGAF	
CNCC(=O)N[C@@H]1C[C@H]2C(=O)Nc3ccc(C=Cc4ccc(C(C)(C)C)cc4)cc3C(=O)N2C1	2356817843	DNVGLDJFLJSFLY-OFNKIYASSA-N	460.578	3.025	0	1	JGAF	
COc1ccc(CNS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)cc1	4759341	MHEWUFGJRHCUIY-GFCCVEGCSA-N	453.358	3.234	0	3	JGAF	
COCCCN1C(=O)[C@@H](CC(=O)NCc2cccs2)CC(C(=O)N2CCCCCC2)=C1C	199200897	AGIRMPNUFRLYCY-LJQANCHMSA-N	461.628	3.316	0	3	JGAF	
COc1ccc([C@H]2C[C@H](c3ccc(I)cc3)Nc3nnnn32)cc1OC	2916478	VDZMJLKQIUQOMF-HUUCEWRRSA-N	463.279	3.441	0	1	JGAF	
COc1cccc(CNC(=O)C2CCN(c3nnc(-n4c(C)ccc4C)s3)CC2)c1OC	8610491	WUTDJGIOZOTIOS-UHFFFAOYSA-N	455.584	3.496	0	1	JGAF	
CCc1ccc(-n2nc(C)c3c(C)cc(=O)n(CC(=O)NCc4ccc5c(c4)OCO5)c32)cc1	9645195	PDYOUOKIPZERFW-UHFFFAOYSA-N	458.518	3.412	0	1	JGAF	
COc1cc([C@@H]2Oc3cc4oc(-c5ccc(O)cc5)cc(=O)c4c(O)c3O[C@H]2CO)ccc1O	14693291	OYFVDHDIURCUPX-URXFXBBRSA-N	464.426	3.459	0	1	JGAF	biogenic
COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1c[nH]c3ccc(O)cc13)CC2	28021030	TWNPHWJWUXAMSF-UHFFFAOYSA-N	451.567	3.383	0	1	JGAF	
Cc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@](O)(CC(=O)O)CCCC2	29393815	JHTYCFLTOBUUJG-RUZDIDTESA-N	458.522	3.476	0	1	JGAF	
COc1cnc(-c2ccsc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12	33819962	AIWSESQHIXEKNW-UHFFFAOYSA-N	474.542	3.467	0	1	JGAF	
COc1cc2nccc(Oc3ccc(NC(=O)NCC(=O)N4CCCC4)nc3)c2cc1OC	35862171	PSJWZNOEQQDVFH-UHFFFAOYSA-N	451.483	3.183	0	1	JGAF	
COc1ccc(CN2CCNCC2)cc1-c1cccc(CNC(=O)c2ccc3c(c2)OCO3)c1	40951269	XHMVBARQDPSGNY-UHFFFAOYSA-N	459.546	3.426	0	1	JGAF	
Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)N[C@@H](CO)c3ccccc3)c(C)c12	64415691	ACYPRGZIUUJCHM-QHCPKHFHSA-N	484.560	3.445	0	1	JGAF	
CN(C)CCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1	82074542	GPUJKFBBQRUTBX-HXUWFJFHSA-N	453.564	3.230	0	1	JGAF	
COc1cc2nc(NCCCNC(=O)c3nccc4ccccc34)nc(NC[C@H](C)O)c2cc1OC	82118686	FOPJMKQKKDZDSF-INIZCTEOSA-N	490.564	3.220	0	1	JGAF	
COCCNC(=O)c1cnc(N2C[C@H](C)C[C@@H](C)C2)nc1-c1cc(OC)c(OC)c(OC)c1	82144794	MKJMSAPEOUBBNQ-HZPDHXFCSA-N	458.559	3.028	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1cccc(OC)c1OC	82214390	IJQYSXZPFLDSKU-NOGIQUGUSA-N	482.577	3.481	0	1	JGAF	
Cc1nc(N[C@H](C)C2CC2)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1	95555074	PCPRNCXAZHHULF-IVJVFBAXSA-N	498.653	3.269	0	1	JGAF	
Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N4CCC4)c(F)c3)c3cn(C)nc3c2)cn1	95563252	UPZVKDRGBJLNEM-UHFFFAOYSA-N	461.457	3.096	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1ccccn1)[C@@H](C)CO2	95681073	MPEVNWIAVMXUGU-STSQHVNTSA-N	482.581	3.077	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccn2)Oc2ncc(C3=CCCC3)cc2C1=O	95699706	LGBKPTDNIBKABS-IMWIBFENSA-N	450.583	3.396	0	1	JGAF	
CN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95888965	VIMBYAUSLOBJBL-XUEUYAKLSA-N	487.503	3.076	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@H]21	95893117	OPKRVFTXMKZUJR-LSWJPFSZSA-N	484.597	3.048	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccncc1	95899505	SPCZIFPZIHTQNA-FWSIMYTDSA-N	488.544	3.427	0	1	JGAF	
COc1ncc(-c2ccc3nc(NC(=O)C4CC4)nn3c2)cc1NS(=O)(=O)c1ccc(F)cc1	96921875	UEKVQZJSGBXJFO-UHFFFAOYSA-N	482.497	3.088	0	1	JGAF	
COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCCN1CCN(C)CC1	104199985	ZHZIKSKWMQJXTH-VWNXMTODSA-N	471.001	3.194	0	1	JGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccsc3)CC2)C1	118804178	MDGGDPWHLGOFJK-UHFFFAOYSA-N	472.578	3.112	0	1	JGAF	
CC(=O)c1ccc(NC(=S)NC2CCN(CCn3c(=O)ccc4ncc(F)cc43)CC2)cc1	299833020	XWYGGRCPOVNPPQ-UHFFFAOYSA-N	467.570	3.189	0	1	JGAF	
COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCc4ccccc4)C[C@H]3C(=O)NCCO)ccc2c1	299881776	OPSQJKJRWWOVMH-CNVLFFCLSA-N	476.573	3.247	0	1	JGAF	
Cc1cc(Br)cc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c12	587185533	KYMJOBLESZKAIY-UHFFFAOYSA-N	461.057	3.181	0	1	JGAF	
CCOC(=O)C1=CN(C2CC2)C(=O)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587333856	CXTKGGCQRVNKAX-RDGATRHJSA-N	451.450	3.471	0	1	JGAF	
Nc1ccc(O)c2c1C(=O)c1c(N)ccc(O)c1C21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587579834	QVCJKIFSRIKWTH-HSZRJFAPSA-N	482.448	3.418	0	1	JGAF	
CCCN1[C@H](C)Cc2ccccc2[C@]12CN(C(=O)c1ccccc1)[C@H](C(=O)OC)C[C@H]2C(=O)OC	963221378	AHZNCUVSOVOUFG-MDBKUQDNSA-N	478.589	3.415	0	1	JGAF	
Cc1c(O)ccc2c1[C@]1(C=CN(C[C@H]3CCCO3)C(=O)[C@@H]1Cc1ccc(F)cc1)N[C@H](C(=O)O)C2	963473745	SVKWXPDBNURUEP-VZUSRKGYSA-N	480.536	3.028	0	1	JGAF	
C[S@](=O)c1cccc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cn(CCN3CCOCC3)c12	1772579179	DBCDKUCJOAXHNQ-LYVCOONMSA-N	469.651	3.410	0	1	JGAF	
Cn1nccc1-c1cc2c(cc1C(=O)N[C@H](CO)c1ccccc1)/C(=C/c1ccc[nH]1)C(=O)N2	1772583640	ZSOUIIYEVVOIFV-MTCPJELPSA-N	453.502	3.371	0	1	JGAF	
O=C(c1cn(CCF)c2ccc(Nc3nccc(-n4cc(CN5C[C@H](O)CO5)cn4)n3)cc12)C1CC1	1772610130	LDLAKDPWNYHTNA-IBGZPJMESA-N	491.527	3.031	0	1	JGAF	
Cc1nc2cc(C)c3c(N)c(C(=O)NC4CN(c5cc(Cl)ncc5Cl)C4)sc3n2n1	1857587696	WGXRXURVGSDLOI-UHFFFAOYSA-N	462.366	3.463	0	1	JGAF	
CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccc(Br)cc1)CC2	1857597411	UMCHOIYUWYEWJJ-UHFFFAOYSA-N	454.368	3.399	0	1	JGAF	
Cc1ccc(C(=O)Nc2cn3ncnc3c(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)cn1	1857612292	KHXPWIFOWQUCCP-SFHVURJKSA-N	475.597	3.216	0	1	JGAF	
NC(=O)Cc1ccc(N=c2[nH]nc(-c3ccccc3OC[C@H]3COCCO3)c3sccc23)c(F)c1	1857667903	NZPBVZAPPICUKF-MRXNPFEDSA-N	494.548	3.485	0	1	JGAF	
C[C@@H]1C[C@H](O)[C@H]([C@H](C)[C@@H]2CC=C3[C@H](C[C@@H]4[C@H]3CC(=O)[C@@H]3C[C@H](O)CC[C@@]34C)[C@]2(C)O)N(C)C1	2356645755	CVNABROKRBTXMA-AYDVEODOSA-N	459.671	3.413	0	1	JGAF	
C[C@@]12[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)[C@H](O)C[C@@]4(O)[C@@H]3CC[C@]13C[C@H]1C[C@H]2O[C@@](C)(O1)O3	2356674607	OBJNGSFPVMJDQZ-XFCVCYNMSA-N	458.551	3.072	0	1	JGAF	
C[C@@H]1CC=C[C@@H]2C=C(C(=O)O)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]32[C@H](O)C=C[C@@](C)(O)C1	2356720657	FZMOWDZENBQKIA-HRALJLKCSA-N	465.590	3.261	0	1	JGAF	
O=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CS2	3638614	YKMBZAANZXWSAD-UHFFFAOYSA-N	459.999	3.431	0	1	JGAF	
CCOc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1	4043089	RENKOXVLBNLASZ-AZGAKELHSA-N	478.593	3.372	0	1	JGAF	
COCC[C@]1(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cccc3OC)cc2)C(=O)O)CCCO1	13442267	MWICRKHXHXGESF-DFBJGRDBSA-N	457.523	3.068	0	1	JGAF	
COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(-c4ccccc4CN)cc2)CC3)cc1	14969459	GNENBXDFTFJVCO-UHFFFAOYSA-N	467.529	3.308	0	1	JGAF	
COc1cc(C2=C(c3cn(CCN4CCN(C)CC4)c4ccccc34)C(=O)NC2=O)c2occc2c1	22445368	DUCRRFRGHZZYNE-UHFFFAOYSA-N	484.556	3.211	0	1	JGAF	
CCO/C(O)=C1\C(COCCNC(C)=O)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	27652698	PVOSHYLYSXOEDO-ABDBUPHLSA-N	450.919	3.284	0	1	JGAF	
COc1ccc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)CC2)cc1OC	40951667	CLORKDASFCJXBR-BJKOFHAPSA-N	499.652	3.318	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H]3CCc4ccccc43)N(C(=O)c3cnccn3)C2)c1	82220696	FSCCSWJHIDVPBP-PWWKTKHKSA-N	472.545	3.089	0	1	JGAF	
C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O)CC(C)(C)C	82236759	HCAPWDLKBNDELR-PXNSSMCTSA-N	493.048	3.014	0	1	JGAF	
C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCC4CC4)c4ccc(Cl)cc4)CC3)c21	95579215	DJKIPNZIOLJURK-MAODMQOUSA-N	470.017	3.103	0	1	JGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(Br)cc3C2)C1	95594351	INWSAEXCXGHDBP-FZFRBNDOSA-N	478.431	3.071	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@@H](C)NC[C@@H]1C	95688066	VUUSHTJGSOITPE-DMPWYTOCSA-N	496.029	3.234	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)C1CCCCC1	95731823	WYZAJQOJJPDCBL-KHYOSLBOSA-N	482.419	3.103	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@H]1CN(C)C	95838564	DVBAVVCNAPUDID-MRUHUIDDSA-N	458.534	3.251	0	1	JGAF	
COCC(=O)N1CCC2(CC1)CN(Cc1cccc(F)c1)[C@H](CO)c1c2c2ccc(OC)cc2n1C	95865468	RQDRQMPNEAALTD-XMMPIXPASA-N	495.595	3.382	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(OC)c4)cc3C(=O)N2C)O1	95891683	KVLHGMAWKBJDOE-RRPUWOKSSA-N	496.564	3.246	0	1	JGAF	
CN1CCN(CCCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccc(Cl)cc2F)CC1	104187722	ZWZFZCNDZLQDOR-GMAHTHKFSA-N	458.965	3.325	0	1	JGAF	
CN(C)CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1	136547252	MJWPHYZQZROWPH-UHFFFAOYSA-N	454.596	3.005	0	1	JGAF	
COc1ccccc1-c1csc2nc(N3CCNC(=O)C3)nc(N3[C@H]4CC[C@H]3CC(OC)C4)c12	146365923	SNNGZNKEAJUSQK-HOTGVXAUSA-N	479.606	3.449	0	1	JGAF	
O=C(O)CCc1ccccc1C[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1c1nc(C(=O)NCCCCCO)co1	169304081	APMBRCHHELJNLE-BWKHYTDRSA-N	456.539	3.088	0	1	JGAF	
O=C1COC2(CCN(C(=O)c3nn4c(C(F)(F)F)cc(C5CC5)cc4c3Cl)CC2)OC1	169346000	OVPPQSAXKNCYEI-UHFFFAOYSA-N	457.836	3.432	0	1	JGAF	
NC(=O)[C@H]1CCCN1CCOCC1[C@H]2CN(c3ncnc4scc(-c5ccc(F)cc5)c34)C[C@H]12	223006787	AAFIZEFWYLOSAA-BBTUJRGHSA-N	481.597	3.146	0	1	JGAF	
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CN3CCNCC3)cc2)cc1	299819093	CNQZWJIEBYDUPH-UHFFFAOYSA-N	464.513	3.367	0	1	JGAF	
COc1ccccc1N1CCN(C[C@@H](O)CCn2cc(-c3ccc4ncccc4c3)nn2)CC1	473101498	JREWRGYSZHHIJM-QFIPXVFZSA-N	458.566	3.075	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc5ncccc5c4[nH]3)cccc12	586938781	XUIMNUCKZBBBBR-FQEVSTJZSA-N	488.573	3.225	0	1	JGAF	
CCOC(=O)C(=O)NC[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587332318	DECSHMIZQZQPKO-GJZUVCINSA-N	463.461	3.465	0	1	JGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)O)cc1)O2	587408405	GDHWFWFVPVKWHA-CVDCTZTESA-N	458.536	3.086	0	1	JGAF	
CS(=O)(=O)c1ccc2[nH]c(-c3ccc(I)cc3)c(CC(=O)O)c2c1	587650551	NNDCLQGPTYXJRW-UHFFFAOYSA-N	455.273	3.470	0	1	JGAF	
COC(=O)[C@@]1(c2nc(N)sc2Br)N[C@H](C)Cc2cc(Br)c(F)cc21	587852871	NTRMHIAJBLUBQX-NPMWZIQKSA-N	479.169	3.340	0	1	JGAF	
O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCc4nc5ccccc5[nH]4)CC3)c(F)cc2c1=O	653701696	IOVUBISXTPXQMM-UHFFFAOYSA-N	475.524	3.415	0	1	JGAF	
CCOc1cc([C@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc(Br)c1OCC(=O)O	963028889	QTHICPZEBRDCEX-YEJXKQKISA-N	475.339	3.454	0	1	JGAF	
Cc1c(O)ccc2c1[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@H]1CC(=O)OC(C)(C)C)N[C@H](C(=O)O)C2	963470804	MENGNOIOFQMIOP-ZENTWMBTSA-N	490.597	3.484	0	1	JGAF	
Cc1cc2c(cc1O)[C@]1(N[C@H](C(=O)O)C2)C(=O)Nc2c(Br)ccc(Br)c21	963494221	YPGWNEKEZPZAOI-KPZWWZAWSA-N	482.128	3.020	0	1	JGAF	
CNC(=O)N1CCC(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)CC1	1772593285	AVWSEZMXDHEVFF-OAHLLOKOSA-N	467.599	3.142	0	1	JGAF	
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC[C@H]3CCC[C@@H](C(F)(F)F)C3)C[C@H]3C[C@H]32)c2cnccc12	1772603902	CWOOZDSAXNDAHB-SGFSRKTBSA-N	491.514	3.108	0	1	JGAF	
CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccccc3OC)[C@H](O)CC[C@@H]2[C@@]1(C)CO	2356640333	XWWIGRASTHLSEL-RZQLJQFJSA-N	490.641	3.392	0	1	JGAF	
CCOc1ccc2nc(S(=O)(=O)NC(=O)[C@@]3(C)CCN3C(=O)CCc3cccs3)sc2c1	61908497	SFHCGIFFTTVVOT-OAQYLSRUSA-N	493.632	3.185	0	3	JGAF	
Cc1c(C(=O)NCCCN2CCCCCC2)sc2ncn(CC(=O)N3CCCC[C@H]3C)c(=O)c12	4201260	GZZCNODVHKJXIH-GOSISDBHSA-N	487.670	3.163	0	1	JGAF	
CC1=CC(C)(C)[C@H]2O[C@@]3(O)C[C@@]4(C)[C@H](c5ccoc5)O[C@]5(C(C)C)C[C@H]4[C@@]4(C3)O[C@@]1(O)[C@@]2(O)[C@H]4O5	5822905	KZWNXTXHYLZATQ-KEEQMDQRSA-N	488.577	3.171	0	1	JGAF	
Nc1cc(C2=NO[C@@H](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)ccc1Cl	13489888	JNASBJFBNVLJII-HXUWFJFHSA-N	470.938	3.368	0	1	JGAF	
CC[C@H]1C2=C3[C@@H](CC[C@H]4[C@@H](OC)OC[C@](C)([C@@H]34)N(C(=O)OC(C)(C)C)C2)[C@H](CO)[C@@H]1CO	33913614	CUOPYDNUVVZISO-DLHUBPHRSA-N	451.604	3.194	0	1	JGAF	
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CN(C(C)C)C(c2ccc(OC)c(OCCCOC)c2)=N1	43123330	XSADWEMTXXHHFZ-HJNYFJLDSA-N	477.646	3.253	0	1	JGAF	
O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1Cc1ccc(S(=O)(=O)N2CCOCC2)cc1	72112674	CONRDYIJKBCZOD-UHFFFAOYSA-N	470.934	3.310	0	1	JGAF	
CC(C)CNc1nc(N2CCN(Cc3ccccc3)CC2)ncc1C(=O)NCc1ccccn1	72114764	NDKLFAGJBUTPPX-UHFFFAOYSA-N	459.598	3.192	0	1	JGAF	
CCN1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N[C@H](C)c1ccccc1	95881382	ZKAOCLWSKLLNSY-HINRZCJFSA-N	487.600	3.385	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@@H]21	95892250	QPPZTCSJKCDANZ-KPFFTGBYSA-N	497.514	3.265	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)CC(C)(C)CCCOCn3ccc(=O)[nH]c3=O)cccc12	96172784	LKFUNYPQXFWJSP-UHFFFAOYSA-N	473.595	3.010	0	1	JGAF	
CC1=C(C)[C@H](O)[C@@H]2/C=C/C[C@H](C)C[C@](C)(O)/C=C\[C@H](O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]13	100257257	UMHVFKLUODBPSC-BBBXLZBSSA-N	451.607	3.311	0	1	JGAF	endogenous,in-man
O=C(COC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1	101643392	JMKBYCXKJJPTSS-KZNAEPCWSA-N	461.584	3.245	0	1	JGAF	
O[C@](CSC(=S)N1CCN(Cc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F	103264756	GNBIMZWNGMVRNK-QHCPKHFHSA-N	489.617	3.280	0	1	JGAF	
COCCS(=O)(=O)[C@H](C(=O)NCc1nnc(C)o1)c1nc2ccc(-c3ccccc3)cc2s1	145489187	URNHUUCKRBPPOF-HXUWFJFHSA-N	486.575	3.073	0	1	JGAF	
Cc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3N3CC[C@H](F)[C@H](N)CC3)c(N)s2)c1	169699330	NOYMPRRDLGGPLR-LSDHHAIUSA-N	461.542	3.091	0	1	JGAF	
CNC(=O)Cn1c(=O)nc(Nc2ccc(OC(C)C)c(Cl)c2)n(Cc2ccc(Cl)cc2)c1=O	204174071	MECLRPZHYAVFCN-UHFFFAOYSA-N	492.363	3.037	0	1	JGAF	
COc1ccccc1N1CCN(CCCCN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)CC1	474603322	BUVAGKGIBHOSMY-MHZLTWQESA-N	462.594	3.381	0	1	JGAF	
C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc(CO)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1	587177346	WTHLGLHJGVPKMM-BETUJISGSA-N	494.546	3.419	0	1	JGAF	
COc1ccc(-c2cn3c(C(=O)NCc4cn(Cc5ccc(OC)c(O)c5)nn4)csc3n2)cc1	1772573879	PTKQHZHXBUWXJZ-UHFFFAOYSA-N	490.545	3.355	0	1	JGAF	
N=C(N)c1ccc(-c2cc(CC(=O)NCCN3CCCCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1	1772583713	FGZIJLPZBWOASI-UHFFFAOYSA-N	472.593	3.326	0	1	JGAF	
CCS(=O)(=O)c1ccc([C@H](N)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1	1857599666	FTNNHQLCLIHUGD-HNNXBMFYSA-N	484.418	3.431	0	1	JGAF	
C[C@H](CO)CC[C@H](O)[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356346501	SJLLAOHWHAIKHM-JTVZLZSLSA-N	450.660	3.274	0	1	JGAF	
CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)CN(Cc3ccc(OC)cc3)C(=O)[C@@]12C	36389033	DIHFTBWOWRVIIS-BLZYYQICSA-N	498.963	3.221	0	3	JGAF	
C[C@@]12C(=O)N(CCCO)CC(=O)N1C[C@@H](c1ccc(Br)cc1)c1c2[nH]c2ccccc12	2130592	ADQPPVVSKBIWQR-MHECFPHRSA-N	482.378	3.344	0	1	JGAF	biogenic
CCN1CCN(c2ccc(-c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)cn2)CC1	3828779	WBZALEGENWZQHH-UHFFFAOYSA-N	450.543	3.450	0	1	JGAF	
CC[C@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	4205368	LBYFVQUGAFGHDS-QSFXBCCZSA-N	462.930	3.345	0	1	JGAF	
CO[P@](=O)(O)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1	27302155	BPWLEQRWVUCPRO-QZTJIDSGSA-N	456.476	3.217	0	1	JGAF	
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC=C[C@@H]2C(=O)NCCCCC(=O)O)cc1	28342746	JMTOYASRPLKFQD-JOCHJYFZSA-N	478.549	3.320	0	1	JGAF	
CN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(N(C)C)cc4)s3)C2)C1	28461255	GCJQKHPYEIAUHD-RTWAWAEBSA-N	469.655	3.383	0	1	JGAF	
COC(=O)/N=c1\[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cc(F)ccc3F)cc2[nH]1	35879883	VGXRUPDSKDXIGV-HSZRJFAPSA-N	450.401	3.295	0	1	JGAF	
CC(=O)O[C@@H]1OC(=O)C=C1[C@H](O)C[C@H]1[C@](O)(CO)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C	38970398	QNZZHRCSGTYEAW-XYHCTUHZSA-N	478.626	3.492	0	1	JGAF	
C[C@@H](C[C@H](O)CC(C)(C)O)[C@H]1CC[C@@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	40164257	OXSBBBPDYVCAKC-HEYOWRJPSA-N	452.676	3.496	0	1	JGAF	endogenous,in-man
O=C1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1	40833699	BPMGMDWYDUIDCS-UHFFFAOYSA-N	454.257	3.445	0	1	JGAF	
COc1ccc(CSc2nc3cc(Cl)c(Cl)cc3n2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	49018026	XPZIKFPIPIIHRZ-MKXGPGLRSA-N	471.362	3.256	0	1	JGAF	
O=C(N[C@@H](CCN1C[C@H]2CN(C(=O)c3cccc(F)c3)C[C@H]2C1)c1cccc(F)c1)[C@@H]1CCOC1	64373009	ZSSFJGVWPVKLLE-APDHKMKFSA-N	483.559	3.253	0	1	JGAF	
COc1ccccc1N1CCN(C[C@H]2CO[C@@](CN3CCCCCC3=O)(c3ccccc3)O2)CC1	64553380	HCKLMKILABOANU-RBJSKKJNSA-N	479.621	3.488	0	1	JGAF	
CCn1cc2c(Oc3cnc(C(=O)N4CCC4)c(F)c3)cc(C(=O)Nc3ccn(C)n3)cc2n1	68246547	MNUXXTQWNAZGOT-UHFFFAOYSA-N	463.473	3.214	0	1	JGAF	
Cc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)OCCOCCN(C)C)cc3)co2)cc1	82069874	XTBIJSIMCYSPDM-UHFFFAOYSA-N	451.523	3.315	0	1	JGAF	
O=C(N[C@H](COCc1ccccc1)C(=O)N1CCNCC1)c1csc(-c2ccc(Cl)cc2)n1	82086015	QCYNWVGAYZWKHD-HXUWFJFHSA-N	485.009	3.211	0	1	JGAF	
CC(C)NC(=O)N[C@H]1CC[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)O[C@H]1CO	95675509	MGIGDAYWWJNGIV-VJBWXMMDSA-N	455.555	3.101	0	1	JGAF	
O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCc1cccc(F)c1	95676328	ORVKPQZRJOTCIB-SLFFLAALSA-N	481.446	3.357	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccn1)[C@H](C)CO2	95688247	CVXZYPWLHKSGAR-IECBHUPTSA-N	468.598	3.436	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2OC[C@H](C)NC[C@H]1C	95692677	PSXVKIUCJIMJLV-VVBPWWLESA-N	496.029	3.234	0	1	JGAF	
Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@]1(C)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2	101543633	IDOZZJFHEYUHMV-FVUHZPRZSA-N	467.031	3.247	0	1	JGAF	
Cn1cc(-c2cc(OCCCc3nnn[nH]3)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1	143277148	PZDGWKNCSSNREL-OAQYLSRUSA-N	456.428	3.390	0	1	JGAF	
CN(C[C@H]1C[C@@H](C2=N[C@H](c3cccc(OCc4ccccc4)c3)[C@@H]3C(N)=NC=CN23)C1)N1CCNCC1	169362607	GUDFNEWEEHZYCE-MDVLPONGSA-N	499.663	3.010	0	1	JGAF	
COCC1=NC(=O)N[C@H](c2ccc(F)c(F)c2)[C@H]1C(=O)NCCCN1CCC(c2ccccn2)CC1	169716442	ZMKBCOCMXFAQDN-BJKOFHAPSA-N	499.562	3.214	0	1	JGAF	
COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)[C@H]1COC(=O)N1	219780681	APEBZRPPOOOJJN-OAHLLOKOSA-N	458.272	3.191	0	1	JGAF	
Nc1cnc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(=O)N3CCS(=O)(=O)CC3)cc2F)cn1	224734957	HCDLQFKUVQYRDJ-UHFFFAOYSA-N	494.470	3.421	0	1	JGAF	
Nc1nccc(-c2cn(S(=O)(=O)c3ccc4c(c3)OCCO4)c3ccc(Br)cc23)n1	299851712	IYPCDIMHYYABJW-UHFFFAOYSA-N	487.335	3.451	0	1	JGAF	
O=c1sc2ccccc2n1CCCN1CCN(CCn2c(=O)sc3ccccc32)CC1	473082979	LZIOKAPTGBYDTO-UHFFFAOYSA-N	454.621	3.147	0	1	JGAF	
CN1CCN(c2ccc3nc(CS(=O)(=O)Nc4ccc(N5CCCCC5)cc4)[nH]c3c2)CC1	586950477	GLNIFBWQIAKGJI-UHFFFAOYSA-N	468.627	3.247	0	1	JGAF	
Cc1nn(C)cc1[C@]1(CN2CCOCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587341237	IXXIIKZKEUDEIX-ZCYQVOJMSA-N	451.498	3.160	0	1	JGAF	
COC(=O)[C@@]1(CC(=O)c2ccc3c(c2)OCO3)N[C@H](C)Cc2cc(Br)c(F)cc21	587837057	ZCRIQLAPVZDNOC-FIKIJFGZSA-N	464.287	3.492	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cccs2)([C@@H](C)N2CCN(CCO)CC2)N1	587847565	LMFFKYFNTAQUAD-MCFFVMPBSA-N	482.463	3.426	0	1	JGAF	
CN1CCc2c(Br)cccc2[C@H]1[C@H]1CCN(C(=O)CNC(=O)OC(C)(C)C)C1	963289209	JRDXWFVLYPBAFU-IFXJQAMLSA-N	452.393	3.351	0	1	JGAF	
COc1ccc([C@@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c(Cl)c1O	963665670	HMFFZWXRYXQOKR-SXWKCWPCSA-N	496.947	3.257	0	1	JGAF	
O=C(NCc1ncccc1F)c1csc([C@H]2[C@H]3CN(CCc4nc5ccccc5[nH]4)C[C@H]32)n1	1857550062	PZJGAWXRZSBLKQ-YEZVWNJWSA-N	462.554	3.371	0	1	JGAF	
Cc1nc(=N)[nH]cc1[C@@H](C)Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O	1857585893	NXKANGCWOZRTAT-JRJICXHWSA-N	465.329	3.472	0	1	JGAF	
Cc1cc2c(c(C)c1[C@H](O)CO)C(=O)[C@]1(C)[C@@H]2[C@@H]2c3cc(C)c([C@H](O)CO)c(C)c3C(=O)[C@]21C	2356693356	GRJWQUZZGDMRDZ-HYPOFOKVSA-N	464.558	3.258	0	1	JGAF	
COc1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)CCc2ccc(Cl)cc2Cl)cc1	61904039	ISZRDDQLBXPJFA-NRFANRHFSA-N	485.389	3.431	0	3	JGAF	
COc1ccc(CCN[C@@H]2CC(C)(C)Oc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1OC	771296	IDHXXRLRQJWKMK-HSZRJFAPSA-N	497.636	3.200	0	1	JGAF	
CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(Cc2ccc(S(C)(=O)=O)cc2)s1	3962673	KGHOAUPVYIZJSU-UHFFFAOYSA-N	471.608	3.186	0	1	JGAF	
CN(C)CCc1c(C(=O)Nc2ccccc2)[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc12	13557207	HVRFWIWHEXRQQU-UHFFFAOYSA-N	461.566	3.397	0	1	JGAF	
CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N(C)C2CCCCC2)CC1	20582297	QJGITTRNCQURLK-UHFFFAOYSA-N	453.605	3.000	0	1	JGAF	
O=C(CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O)OCc1ccccc1	27556083	AXESDPRCBYMGGU-DEOSSOPVSA-N	496.500	3.239	0	1	JGAF	
CCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12	27560796	KIPGFMFCELKTOG-GOSISDBHSA-N	459.296	3.109	0	1	JGAF	
C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)nc5)C[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO	27620191	WLKXGGQINZZHQK-OLUCHLQLSA-N	495.595	3.098	0	1	JGAF	
CCOc1ccc(CCNc2ncc(C(=O)NCCNC(C)=O)c(-c3ccc(F)cc3)n2)cc1OC	82141632	LSQHHSVEOKRPBW-UHFFFAOYSA-N	495.555	3.211	0	1	JGAF	
CCCN(CCN1CCN(C(=O)c2c[nH]c3ccccc23)CC1)[C@@H]1CCc2nc(N)sc2C1	95571935	SJIPQSFBLAVVRK-GOSISDBHSA-N	466.655	3.234	0	1	JGAF	
CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	95595686	SQIBVAVXYSKQBW-DDRMBWNKSA-N	467.532	3.328	0	1	JGAF	
O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO	95906477	KGEILZHIFGEFND-GUDVDZBRSA-N	497.518	3.179	0	1	JGAF	
O=C(NC[C@@H]1CN(c2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)O1)c1ccc(Cl)s1	96271551	NTHTVBYMCWQXSW-MRXNPFEDSA-N	463.943	3.458	0	1	JGAF	
CC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3ccc(F)cc3F)nc2N1c1cnn(C)c1	96272671	WFYIXLNYITUPPQ-QGZVFWFLSA-N	450.453	3.439	0	1	JGAF	
CNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@@H](C3)O4)c3cnn([C@H]4CC[C@H](O)CC4)c3n2)cc1	100752324	LQBQQAXIISEIGM-YRPNKDGESA-N	477.569	3.088	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2[C@H]3C[C@@](c4ccc(F)cc4)(CO3)[C@H]2C/C=C\COCC(=O)O)cc1	101167308	VKCDILGBHZGOCB-UCUKCWTCSA-N	489.565	3.185	0	1	JGAF	
O=C(CN1C(=O)CCc2ccccc21)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1	143651013	NTRPDWXZPPNJEM-UHFFFAOYSA-N	472.574	3.314	0	1	JGAF	
O=C(Nc1ccc(C(F)(F)F)cn1)N1CCN(c2ncc(-c3nc(CO)no3)cc2Cl)CC1	149597544	CJKZGZAOXDODQG-UHFFFAOYSA-N	483.838	3.045	0	1	JGAF	
Cc1cc(C(=O)N2CCC3(CC2)Cc2cn(C(C)(C)C)nc2C(=O)N3)cc2c(Cl)[nH]nc12	199529476	HBGUCNXLDRHDMC-UHFFFAOYSA-N	454.962	3.437	0	1	JGAF	
COC(=O)N1CCC(c2cnc3c(N4CCOC[C@@H]4C)cc(-c4cccc(CO)c4)nn23)CC1	208202050	PLSDWKJJYPKLOG-KRWDZBQOSA-N	465.554	3.060	0	1	JGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCc3ccco3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	299835977	XIKUKJMJYCWEMF-QQJYNPJZSA-N	479.485	3.497	0	1	JGAF	
Cc1c(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc(-c2ccc(F)cc2)n1C	587166086	MDUOORMQZGLZQL-UHFFFAOYSA-N	461.541	3.433	0	1	JGAF	
CCOC(=O)c1ncn(C[C@@]2(c3cccc(Cl)c3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1	587421176	UBTFVLMWHCBCIF-HXOBKFHXSA-N	453.882	3.460	0	1	JGAF	
COc1cc2c3c(c1)O[C@@H](c1cccc(C(=O)NCCNC(=O)OC(C)(C)C)c1)[C@@H](C2)C3=O	587426910	APEBZINJSIAMED-AVRDEDQJSA-N	452.507	3.438	0	1	JGAF	
Cc1nn(CCS(C)(=O)=O)c(C)c1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587607850	OCEHVMHSDGMIMU-OFNKIYASSA-N	456.520	3.127	0	1	JGAF	
COc1cc(N(Cc2cc(F)cc3c2OCOC3)CC2CC2)cnc1C(=O)[C@H]1C[C@H]1C(=O)O	1772588924	REIBWCCORWBRBI-RBUKOAKNSA-N	456.470	3.416	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2nc(C(F)(F)F)co2)C[C@@H]1c1ccc(F)cc1	1772599211	JNJJKARFHNYFRC-MRXNPFEDSA-N	475.464	3.047	0	1	JGAF	
COc1cc(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)C(F)(F)F)C4)cc(OC)c1	1857616398	MEFNUCYNHDRJFW-UHFFFAOYSA-N	467.469	3.165	0	1	JGAF	
O=S(=O)(NC1CCN(CCOc2ccccc2)CC1)c1ccccc1I	1857640003	XHZQGDGRKRIAEP-UHFFFAOYSA-N	486.375	3.113	0	1	JGAF	
CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2oc(CN3CCOCC3)nc2c1	1857644307	VTZJSMJIVQMZHY-UHFFFAOYSA-N	453.930	3.454	0	1	JGAF	
COc1cccc(CCNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)c1OC	790967	PIGKDCOSKLHCCW-FYYLOGMGSA-N	496.608	3.033	0	1	JGAF	
Cc1sc2c(c1C)c(=O)n(-c1ccc3c(c1)OCO3)c(=O)n2CC(=O)Nc1ccccc1F	2466846	PNZZNOPROCYDDE-UHFFFAOYSA-N	467.478	3.337	0	1	JGAF	
COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)cc(O)c1OC	24215395	JWIQGEHENPTWPA-YADHBBJMSA-N	470.430	3.134	0	1	JGAF	biogenic
Nc1ccccc1NC(=O)c1ccc(N2C[C@H]3CC[C@@H]2CN3C(=O)OCc2cccnc2)nc1	28824515	JTVSLLQVFNPZEK-WOJBJXKFSA-N	458.522	3.301	0	1	JGAF	
O=S(=O)(c1ccc(F)cc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CO)C1	29128116	ZSOYCCGDQFNMCS-HSZRJFAPSA-N	457.502	3.163	0	1	JGAF	
COCCn1cc(-c2ccsc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O	29128357	JBXZEOWVGDYXAC-UHFFFAOYSA-N	494.577	3.130	0	1	JGAF	
CCC(=O)NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCO3)cc1CO	40566979	KGWJQYPCGPXVHF-UHFFFAOYSA-N	495.479	3.200	0	1	JGAF	
C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](Cc4ccc(Cl)cc4)C4(N)CC4)CC3)c21	66251582	RRVNJKCGFWBUAU-YJBOKZPZSA-N	458.031	3.437	0	1	JGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N(C)CC(=O)O)cs1	82073789	AWHQZGAQCQTRLT-UHFFFAOYSA-N	454.508	3.356	0	1	JGAF	
CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2c2nc(-c3ccc(Cl)s3)cs2)CC1	82195844	LHHRVAUCSNPUOK-HIFRSBDPSA-N	485.031	3.202	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O	82212421	RUWJPSRMKQLVJO-FKVLARQCSA-N	475.655	3.403	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccncc1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95687065	XFKLJGWRKGIZHI-GLDPYIMESA-N	468.598	3.436	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CCc1ccccc1)[C@@H](C)CO2	95691834	YLSSHOUFIJNTGO-YZIHRLCOSA-N	497.636	3.320	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95699773	KOEXOIIEHYSPGP-YYDVJCTNSA-N	493.670	3.464	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCC1CC1	95899878	HAIWIOZAFYTMPU-USHXRURQSA-N	469.513	3.380	0	1	JGAF	
C[C@@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1	95901681	ISBRQPNQXSURAN-DJILIAROSA-N	494.588	3.314	0	1	JGAF	
CC(=O)O[C@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)[C@@H]12	101177559	DWFZNIQAXOOQFI-DYKYSWDJSA-N	497.611	3.247	0	1	JGAF	
CCOC(=O)[C@@H]1[C@H]2COc3c(F)cccc3[C@@H]2N[C@]1(C)C(=O)Nc1cc(C)ccc1C(=O)OC	103259086	FLGFVAIOZLOXGG-KAAUDJBISA-N	470.497	3.150	0	1	JGAF	
CC(=O)Nc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c3c2)c1	113203459	CMWWMUUHIPCFLS-UHFFFAOYSA-N	469.545	3.433	0	1	JGAF	
C[C@H]1COCCN1c1nc(N2CCC(C(N)=O)CC2)nc2nc(-c3ccc(Cl)cc3)ccc12	138971007	PVTZDCROWZXBNI-HNNXBMFYSA-N	466.973	3.272	0	1	JGAF	
CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)n2c1COCC2)c1cnc(OC)cn1	146137101	VJBRPYJAFPPSDD-DNVCBOLYSA-N	481.528	3.328	0	1	JGAF	
NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3ccncc3)cc1-2	150284471	ZQQAFIBFENRQCU-UHFFFAOYSA-N	453.458	3.113	0	1	JGAF	
C[C@@H]1CN(Cc2ccc(OC(F)(F)F)cc2)C[C@@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1	205434030	LJAXHJPWGMYUHE-KDOFPFPSSA-N	477.487	3.446	0	1	JGAF	
CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(F)nc4)cc(C(N)=O)nc3c2)nn1)C(F)(F)F	221617448	SACNVDXYOZXPHX-OAQYLSRUSA-N	474.418	3.335	0	1	JGAF	
O=S(=O)(c1ccc(-c2ccc3[nH]nc(-c4cc(N5CCOCC5)ncn4)c3c2)cc1)N1CCCC1	225566074	RUKZRYWFYTWYAQ-UHFFFAOYSA-N	490.589	3.308	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N(C(=O)c3cnccn3)C2)c1	299885614	VSVHRHCRAZAKJI-MSWJAJRDSA-N	492.620	3.472	0	1	JGAF	
O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cc(I)cnc2[nH]1	586945323	DIFDNQCADWUOCC-UHFFFAOYSA-N	486.316	3.363	0	1	JGAF	
O=C(c1ccc2nc(-c3cc(Br)c(F)cc3F)[nH]c2c1)N1CCN(CCO)CC1	587136292	MNOXZWNDMZOMDA-UHFFFAOYSA-N	465.298	3.021	0	1	JGAF	
CCOC(=O)C1CC(=O)C([C@@]2(C3CC3)N[C@H](C)Cc3ccc(F)c(Br)c32)C(=O)C1	587796983	LIYSYCNJPBEEFJ-INOZRWNZSA-N	466.347	3.455	0	1	JGAF	
O=C(Nc1ccc(C(=O)N2CCC[C@@H]2C(=O)O)cc1)c1cc(Br)c(Br)[nH]1	653837602	FEDQNQUPWYROHW-CYBMUJFWSA-N	485.132	3.481	0	1	JGAF	
COc1ccccc1[C@H]1Oc2c(ccc(OC)c2OC)[C@@]2(N[C@H](C(=O)O)Cc3cccc(F)c32)C1=O	962909076	VWCXOISEAUSFJS-IFTMGIRTSA-N	493.487	3.397	0	1	JGAF	
COC(=O)[C@]1(c2c[nH]c3ncccc23)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21	963176426	ICRYUYORVRPSCD-BFUOFWGJSA-N	453.804	3.251	0	1	JGAF	
C[C@H](O)[C@@H](O)c1cnc(N2CCN(C(=O)Nc3nc4ccc(F)cc4s3)C[C@H]2C)c(F)c1	1772597462	MYIGAOZXGCVABA-FTLABTOESA-N	463.510	3.126	0	1	JGAF	
NC(=O)CNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1	1772647745	KVFCWNMEPIWZBM-UHFFFAOYSA-N	492.898	3.194	0	1	JGAF	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)c1C	1857645791	RLEUOEJURXSHCN-DUBROFONSA-N	487.512	3.337	0	1	JGAF	
C[C@]1(O)CCN(S(=O)(=O)c2cccc(F)c2)[C@H](c2ccccc2)[C@@H]1NC(=O)C1CCCC1	2356294100	OTGQSDPPUGYBES-GPXNEJASSA-N	460.571	3.387	0	1	JGAF	
COc1ccc2c(c1)[C@@H](OCCC1=C[C](N)NC=C1)[C@@H]([C@@H]1COc3ccc(OC)cc3[C@@H]1O)CO2	2356829795	MRRKMQBUXAVECD-HXABMTEBSA-N	479.553	3.394	0	1	JGAF	
CCCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)O1	2356874566	YWZYQEKTLXCTBB-VMBXEPDQSA-N	467.651	3.085	0	1	JGAF	
O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N(Cc2cccs2)C[C@@H]2CCCO2)cc1	1223460	VFOJARAWXFZJMA-SFHVURJKSA-N	484.665	3.339	0	3	JGAF	
C[C@@]1(C(=O)NS(=O)(=O)c2cccs2)CCN1C(=O)CCc1ccc(Cl)cc1Cl	61905588	HPOJYUFHVQVABX-SFHVURJKSA-N	461.392	3.484	0	3	JGAF	
O=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)C1CCCC1	95598617	GQHHMHXXDJBGFA-ZEQRLZLVSA-N	497.039	3.302	0	3	JGAF	
O=C1NC(=O)/C(=C2\CN(Cc3ccc(Br)cc3)S(=O)(=O)c3ccccc32)S1	3630151	SZOYWQLWMBBAOH-PEZBUJJGSA-N	465.350	3.348	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1SC	4381797	PANASJAAKCKNPC-UDDWMFPDSA-N	471.623	3.127	0	1	JGAF	
CCN(CC)C(=O)C(=O)c1c[nH]c2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc12	13611788	SBBOTEUDTOUGQK-UHFFFAOYSA-N	479.971	3.382	0	1	JGAF	
COc1cc(N[C@@H](C)CCCN2C(=O)CN(C(=O)[C@@H](N)C(C)C)C2(C)C)c2ncccc2c1	45495895	UQOAMODFDVLFRG-JTSKRJEESA-N	455.603	3.214	0	1	JGAF	
O=C1N[C@H](CN2CCN(c3ccccc3)CC2)[C@@H](COC(=O)c2c(Cl)cccc2Cl)O1	72106357	ARAGZCBNYQWYFU-RTBURBONSA-N	464.349	3.449	0	1	JGAF	
Oc1ccc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)cc1	73157336	RVMISEPCRDAPNU-UHFFFAOYSA-N	464.551	3.345	0	1	JGAF	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NCCC1=CCCCC1	82084132	KIWXNTJRRGWWFG-GOSISDBHSA-N	476.624	3.335	0	1	JGAF	
COc1cc(-c2nc(NCCNC(C)=O)ncc2C(=O)N[C@@H]2CCCC[C@H]2C)cc(OC)c1OC	82143557	IPLLSZSCYKHWMY-DNVCBOLYSA-N	485.585	3.026	0	1	JGAF	
O=C([C@@H]1C[C@H](n2cc(-c3ccccn3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1	95578716	OMBBTNGSWHFDOL-URXFXBBRSA-N	458.566	3.127	0	1	JGAF	
CO[C@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(OC(C)C)cc3C2)C1	95596306	XYUULJSWRCZMRN-QTJMXTSXSA-N	457.615	3.096	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)N(C)C[C@@H]1C	95688413	NQRVDZOPZOORAV-JXQFQVJHSA-N	453.583	3.304	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1cccnc1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95692694	IERCBNABLGDWRK-YDIMBITNSA-N	496.608	3.467	0	1	JGAF	
COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)NC(C)C)O3)c1	95810124	VPRGHURYTRUSAB-IXFSTUDKSA-N	484.597	3.027	0	1	JGAF	
Cc1ccccc1CNc1nn(-c2ccc(F)cc2F)cc1CNCCN1CCN(C)CC1	96938561	JXCVUJHBKFWFIK-UHFFFAOYSA-N	454.569	3.408	0	1	JGAF	
NC1=N[C@](c2cc(NC(=O)c3ccc(Br)cn3)c(F)cc2F)(C(F)F)COC1	113657229	JFBAPCCCHNRWQY-QGZVFWFLSA-N	461.213	3.222	0	1	JGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Br)ccc4F)nc23)N1	205035267	YXIWDSJFPYTTOC-RZNTYIFUSA-N	472.278	3.129	0	1	JGAF	
CO[C@@H]([C@@H](C)O)[C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)O)C[C@H](O)[C@@H]1C	255218027	HMVDRJCEIAATNJ-QBRSSUJKSA-N	454.604	3.334	0	1	JGAF	
CCN(CC)C(=O)CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21	587596606	RVTJGSVWSYQSCX-KCWPFWIISA-N	472.497	3.464	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCC(=O)N3CCOCC3)cc2)N1	587767570	RTEOBUXPFMWMMN-RCDICMHDSA-N	463.347	3.449	0	1	JGAF	
O=C(O)CCNc1nc(N2CCN(c3ccc(F)cc3)CC2)cc(-n2cc3ccccc3n2)n1	653771371	GLJXHYDYHKCRRM-UHFFFAOYSA-N	461.501	3.168	0	1	JGAF	
COc1ccc(Cl)c2c1CCN[C@@H]2c1c(N2CCSCC2)nc2c(C)cccn2c1=O	963257988	MWTIRBIFAVBBRW-FQEVSTJZSA-N	456.999	3.453	0	1	JGAF	
COC(=O)[C@@H]1[C@@H]([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)C1(F)F	963469620	JXGAEYLYYDSNOT-JPLJXNOCSA-N	454.429	3.415	0	1	JGAF	
CCOC(=O)[C@@]1(CC2OCCO2)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C	963903910	KXIHHSCTLDAVGR-MZNJEOGPSA-N	463.527	3.153	0	1	JGAF	
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C)CO[C@H]2Cn2cc(-c3ccc(F)cn3)cn2)c1	1772574458	MPEBTPDHFLWMMX-SBUREZEXSA-N	461.501	3.108	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1cnn(C)c1C(F)(F)F	1857562129	ZMEUIWGHQBSYHJ-UHFFFAOYSA-N	485.470	3.264	0	1	JGAF	
COc1ncc(-c2cc3c(c(NC(=O)c4cccc(C)n4)c2)COC3)cc1NS(C)(=O)=O	1857606986	OMDXTFNEXXOCHC-UHFFFAOYSA-N	454.508	3.115	0	1	JGAF	
COc1ccc(CNC(=O)[C@H]2CCC[C@H](NC(=O)Nc3ccccc3)CN(C)C(=O)C2)cc1	2356299036	SMNFCUIKUPNWGW-FPOVZHCZSA-N	452.555	3.150	0	1	JGAF	
COc1cc([C@@H]2Oc3ccc(-c4oc5cc(O)cc(O)c5c(=O)c4O)cc3O[C@@H]2CO)ccc1O	2356384472	SCPXVNQGJQJUJB-YKSBVNFPSA-N	480.425	3.164	0	1	JGAF	
CC1=C(CO)C(=O)O[C@@H]([C@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	2356404149	DZDCMRGAFABKLR-PLHQXEFPSA-N	470.606	3.401	0	1	JGAF	
C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O	2356431784	FNWNMVFHQXKXPR-APYKUEBJSA-N	454.585	3.431	0	1	JGAF	
CC(=O)O[C@@H]1[C@H]2C[C@@]3(OC2(C)C)[C@H](C)C[C@H](O)[C@H](OC(C)=O)[C@]3(C)[C@H]1OC(=O)c1ccccc1	2356578142	GNIXJNFHLYMGRE-PHBAPWKASA-N	474.550	3.050	0	1	JGAF	
COc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccncc1	8676964	IJQLDXQVHQYPPI-DEOSSOPVSA-N	476.533	3.246	0	3	JGAF	
COC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1	13832064	ISHBMVDGWKRQFH-UHFFFAOYSA-N	465.550	3.396	0	1	JGAF	
CC(C)(N)C(=O)N[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C	28256747	BTTNUZYJOSKFKX-CLHVYKLBSA-N	487.710	3.345	0	1	JGAF	
CC(C)[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCOCCN(C)C	82082720	XCSXPNGMMVVKSY-QFIPXVFZSA-N	453.539	3.371	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2c(-c3ccccc3)noc2C)C1	82200360	JNBKMAAXEHPJMS-LRSLUSHPSA-N	469.582	3.470	0	1	JGAF	
O=C(O)c1cccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)CCN3)c1	82204711	PZPHVRXRLTZUPJ-UHFFFAOYSA-N	461.305	3.101	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)/C=C/c2ccccc2OCC)C1	82207470	LKOUGOAGYVWZAA-VVRDRFROSA-N	458.599	3.304	0	1	JGAF	
COc1ccc(-c2ccc(Nc3cccc(S(=O)(=O)CCNC[C@H]4CCCO4)c3)nc2)cn1	84741800	WRJZJBVYZOUXIE-OAQYLSRUSA-N	468.579	3.438	0	1	JGAF	
CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)C[C@H]3CC(=O)c5ccccc53)C4)cc2)CC1	95604668	KCCNMDZRAIGJHP-LJQANCHMSA-N	498.587	3.016	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)Cc1ccccc1	95700948	UYHVMFVJXJRMHG-DFIYOIEZSA-N	496.633	3.044	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C3=CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95701062	WJZPDOIMHJNCKS-SPEDKVCISA-N	458.603	3.311	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)Cc1ccccn1	95728394	AGFVFFRRZABBNN-WZOHSFFVSA-N	496.633	3.044	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4F)cc3C(=O)N2C)O1	95888201	NTWYNCZCGIYGQZ-BUKVSMQUSA-N	484.528	3.377	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]1CO2	95888885	YEMFESRATMBZKM-NMVJMZGASA-N	491.588	3.089	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95892266	ZFHJCXHZQGMPIN-XUEUYAKLSA-N	487.503	3.124	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CC3)CC[C@H]21	95893120	OPKRVFTXMKZUJR-WPYKKVEZSA-N	484.597	3.048	0	1	JGAF	
O=C1[C@@H]2[C@H]3C=C[C@@H](CCCC3)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1	167739193	LTHUIJKIRBJVAY-MCEIDBOGSA-N	458.006	3.010	0	1	JGAF	
C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)[C@@H]2C[C@@H]2[C@@]23C[C@@H]4C[C@@H](O[C@@]4(C)C2)[C@H]13	169293520	FFEGNHIPMUDAMB-DLTBEKBHSA-N	455.507	3.314	0	1	JGAF	
Cc1ccc(-n2nc(C3CN(Cc4cocn4)C3)cc2NC(=O)c2cnn3cccnc23)cc1	204752950	ALGINDILUKPMQW-UHFFFAOYSA-N	454.494	3.063	0	1	JGAF	
CC(C)(O)C(=O)NC[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1	225122031	KIZVLXLTDRDAPS-NSHDSACASA-N	469.592	3.330	0	1	JGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@H]3CC[C@]35CO[C@](C)(O)[C@H]3CC[C@]45O)C2)O[C@@H](C)[C@H]1N	255281344	XPLAXRSHXHPUNS-QCYPVCQZSA-N	493.685	3.341	0	1	JGAF	
O=C(O)CCCCCCCCCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1	299855267	AVIPPTCISHRDPY-VOFPXKNKSA-N	475.648	3.459	0	1	JGAF	
Cc1cc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1F	586935684	MPKOLPABOYSPRL-IBGZPJMESA-N	469.542	3.125	0	1	JGAF	
CCS(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2c1	586951795	ZYSDQSYMMSKBPN-UHFFFAOYSA-N	484.397	3.227	0	1	JGAF	
COCCCN1C(=O)[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2cc(Br)ccc21	587418475	QUAPYKXBVJGOPC-ZHRRBRCNSA-N	458.308	3.484	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(=O)(=O)NCCCC(=O)O)cc2)N1	587839810	IPLPDVXQEXVYRE-MPBGBICISA-N	485.375	3.355	0	1	JGAF	
Nc1ncc(-c2cc([C@H]3C[C@@H](N4C[C@@H]5C[C@H]4CO5)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F	653661103	LMMWKXQJOXQXSY-UKMLZYKCSA-N	494.493	3.287	0	1	JGAF	
COc1ccc(-c2cnn(C)c2)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21	1772629934	PZQIZBVUQZRDBK-UHFFFAOYSA-N	477.502	3.189	0	1	JGAF	
CNC[C@@H]1C=CN(C(=N)NC2CCCCC2)C[C@]12[C@H]1CC[C@H](C)[C@@]23C[C@H](O)C(C(=O)O)=C3C1	2356350061	UEJVHWQFVBNHGA-BAIGBQEMSA-N	456.631	3.077	0	1	JGAF	
CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC1CC1	2356747742	UQKXOZMHNISVTL-MFEWFWNNSA-N	470.573	3.447	0	1	JGAF	
COc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccccc3F)N[C@@](Cc3ccccc3)(C(=O)O)[C@@H]2C1=O	9598150	WYSPSHKHCYXRLP-QSGNWFJVSA-N	474.488	3.351	0	1	JGAF	
COc1ccc(-n2nc(C(=O)NCC(=O)N[C@H]3CCC[C@H](C)[C@H]3C)c3ccccc3c2=O)cc1	9833389	FNKBUHFZXGMGNX-JKSBSHDWSA-N	462.550	3.065	0	1	JGAF	
COC(=O)c1c(S(=O)(=O)N2CCCN(C)CC2)sc2c1CCN(C[C@@H](C)c1ccccc1)C2	12052569	AWYNYLVBVRFPED-GOSISDBHSA-N	491.679	3.023	0	1	JGAF	
Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)o1	12472782	XRIBLZFXFUUGEL-NRFANRHFSA-N	489.557	3.430	0	1	JGAF	
COc1ccccc1N1CCN(CCN2C(=O)CC3(CCN(Cc4ccccc4)CC3)CC2=O)CC1	13560171	CSAAHSGMWAZWDZ-UHFFFAOYSA-N	490.648	3.249	0	1	JGAF	
CN(C)C(=O)[C@H](c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1	22939243	REKUVDSCKYARIH-SANMLTNESA-N	471.609	3.128	0	1	JGAF	
CCON(C)C(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	28109808	HDTAQXNAIIYKMX-GOTSBHOMSA-N	497.592	3.034	0	1	JGAF	
CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC	29565407	DRKDCOUMTGAAKG-WUMKDDEVSA-N	466.578	3.046	0	1	JGAF	
Cc1c(-c2cnn(C)c2)ccc2cnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)nc12	71317086	LYOQNNXXHVGLRC-UHFFFAOYSA-N	467.537	3.500	0	1	JGAF	
COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](/C=C/c3ccoc3)C[C@]21C	84632257	VALYNDJYCKKKGR-IKBVEHCSSA-N	458.507	3.341	0	1	JGAF	
CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3cccc(OC(F)(F)F)c3)CCCCC2)CC1	95585105	YZRAOMKEBFFPII-UHFFFAOYSA-N	491.576	3.375	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CCC1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95679607	KTUGKSODXLWIKE-HOIFWPIMSA-N	459.587	3.168	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(C(=O)C2CCC2)C[C@@H]1C	95692838	FNBLPFIHIJQMKK-BSRJHKFKSA-N	488.629	3.349	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)NC1CCCCC1)O2	95699349	HFDQWPVXCVDKRO-APQVDJIQSA-N	458.603	3.309	0	1	JGAF	
CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](C(C)(C)C)[C@H]1CCCO	95784297	DGZXBTOGLUJSKF-YZIHRLCOSA-N	488.625	3.387	0	1	JGAF	
CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1	96923733	AULIWGZOOCESSR-WDSOQIARSA-N	486.638	3.067	0	1	JGAF	
COc1cc([C@@]2(O)CCN(C)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1	114009581	FZXGYNOCALWTNL-AHWVRZQESA-N	475.549	3.041	0	1	JGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)C3CCCCC3)CC2)C1	118804120	CNXZTEGPBSMDDA-UHFFFAOYSA-N	472.597	3.317	0	1	JGAF	
COC(=O)C(C)(C)Cn1c(=O)nc(Nc2ccc(OC)c(C)c2)n(Cc2ccc(Cl)cc2)c1=O	200519125	XOWYLKBNXGGNSB-UHFFFAOYSA-N	486.956	3.367	0	1	JGAF	
Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2[C@@H](O)CC(F)(F)F)n1	207196936	LORZRBSQCFAMOJ-KRWDZBQOSA-N	472.475	3.150	0	1	JGAF	
C/C=C(\C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@@H]2CC[C@H](OC(=O)/C=C/[S@](C)=O)[C@H](C)[C@@]21C	257565419	VIUDBOBKMBZVGZ-DCSPTVMJSA-N	464.580	3.366	0	1	JGAF	endogenous,in-man
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1[C@H](C)CC	299881028	NGEPNIUYJQLIBK-CKUXNOBLSA-N	486.657	3.201	0	1	JGAF	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1	587204287	OVOTYZKOIJLVOR-NSHDSACASA-N	451.243	3.303	0	1	JGAF	
CCOC(=O)c1ncn(C[C@]2(c3cccc(Cl)c3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1	587421178	UBTFVLMWHCBCIF-UZUQRXQVSA-N	453.882	3.460	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2c(O)nc(=O)n(Cc3ccccc3)c2N)N1	587756353	DDUGJJYCMPIFFC-VERVWZFWSA-N	473.346	3.279	0	1	JGAF	
O=C(CCc1ccccc1F)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1	618017128	GCELYTCPOOLFJI-SANMLTNESA-N	454.542	3.278	0	1	JGAF	
C[C@H]1C[C@@H](Nc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccc(Cl)c(F)c2)CC3)CCO1	1772575593	GAEATSLEUUPQFD-ZSOFBXJNSA-N	463.941	3.050	0	1	JGAF	
COc1cc(CN(C[C@H](C)O)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O	1772600429	BYLFTEJATWWSIC-RBUKOAKNSA-N	482.577	3.102	0	1	JGAF	
Cn1cc(C2=CCCN[C@@H]2COc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)cn1	1772646163	PFAGLGCJCZGZLA-MRXNPFEDSA-N	483.978	3.294	0	1	JGAF	
CC[C@@H](N=c1[nH]c(F)nc2[nH]cnc12)C1=Nc2cccc(F)c2S(=O)(=O)N1c1ccccc1	1857541111	WDZDHYXLMOSDNT-CQSZACIVSA-N	469.477	3.183	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@@H]2O[C@@H]3[C@H]2C(=O)[C@@]1(C)[C@@H]1CC[C@]2(C)[C@H](c4ccoc4)OC(=O)C[C@@]2(O)[C@@H]31	2356630216	GZYBZGFGYJNASN-LRIGMITLSA-N	486.561	3.223	0	1	JGAF	
CC1(C)C=Cc2c3c(cc(Cl)c2O1)[C@@]1(C[C@@]24NC(=O)[C@@]5(CCCN5C2=O)C[C@@H]4C1(C)C)C(=O)N3	2356673561	OYYJASXCEOMRMB-KXDQJIMSSA-N	481.980	3.394	0	1	JGAF	
CC1(C)C=Cc2c(ccc3c4c([nH]c23)C(C)(C)[C@@H]2CC[C@@]35CCCN3C(=O)[C@@]2(NC5=O)[C@H]4O)O1	2356717777	XCPQIMUREABTHB-WMABAWDQSA-N	461.562	3.317	0	1	JGAF	
CCCCOc1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)CCc2ccccc2)cc1	61902771	JOCBMOOGJZYBQN-DEOSSOPVSA-N	458.580	3.294	0	3	JGAF	
Cc1cccc(C)c1-n1nnnc1[C@@H](C1CC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1	72138567	YCXIVLAGKPRKAS-HSZRJFAPSA-N	457.582	3.159	0	3	JGAF	
COc1cc(CCNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc(OC)c1	790995	ZHUNHZCWKBAAGB-NOZRDPDXSA-N	496.608	3.033	0	1	JGAF	
O=C(N[C@H]1Cc2ccccc2N(Cc2n[nH]c(-c3ncc[nH]3)n2)C1=O)c1cc2cc(Cl)ccc2[nH]1	13587934	IILQGMLKKLQHOW-SFHVURJKSA-N	486.923	3.217	0	1	JGAF	
O=C(N[C@@H](C(=O)O)[C@@H]1CC(c2ccc(OCCC3CCNCC3)cc2)=NO1)OCc1ccccc1	27656422	VFCMVBNMCTUTLZ-BJKOFHAPSA-N	481.549	3.328	0	1	JGAF	
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2c(C)nc3ccccc3c2=O)CC1	27896225	FSHZNPDKTUNMPK-UHFFFAOYSA-N	476.577	3.156	0	1	JGAF	
CN1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CC2)N=C(c2ccccc2)c2ccccc21	28952611	UXAFFSVOBOGVKL-BVAGGSTKSA-N	480.568	3.080	0	1	JGAF	
CC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O)C(=O)O	29215785	KSSHTSOSCFKFRS-VJBWXMMDSA-N	484.641	3.226	0	1	JGAF	
C[C@@](O)(CO)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1	40423815	WMJOBCUAFQWMLG-HHHXNRCGSA-N	455.562	3.142	0	1	JGAF	
NCCNC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)sc2c1CCCC2	64541076	HHDJYOVGWAHPJX-UHFFFAOYSA-N	469.533	3.048	0	1	JGAF	
CNC(=O)c1cccc(-c2csc3c(N)nc(Nc4ccc(N5CCOCC5)nc4)nc23)c1	68267239	ZDHDISRLWFBLRG-UHFFFAOYSA-N	461.551	3.275	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)NCCCSC)c1	82218330	YFJBEHOTHIYKEL-IRLDBZIGSA-N	472.607	3.373	0	1	JGAF	
COC(=O)c1c(Cc2ccc(C(=O)NC3(CO)CC3)cc2)c(=O)c2cccnc2n1-c1ccccc1	95578851	CIOSNPUPZXNFLN-UHFFFAOYSA-N	483.524	3.018	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccccn1)CC31CN(C(=O)C2CCCC2)C1	95666779	XMKLOCVWLZCYTO-JOCHJYFZSA-N	474.561	3.031	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCC2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O	95711382	MKLDFZURSXKUJK-SAHWJRBASA-N	469.557	3.366	0	1	JGAF	
CCC(=O)N1CC2(C1)CN(C(=O)Nc1ccccc1F)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	95865923	QUUSAINMZIGPRE-HXUWFJFHSA-N	466.513	3.387	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Cc2ccccn2)[C@@H](CO)N3C)c1	95878513	ILHGVCJUSWWNSV-AQHOXQCLSA-N	484.600	3.393	0	1	JGAF	
CCC(=O)N1[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]1[C@@H](C(=O)N[C@H](C)c1ccccc1)[C@@H]2CO	95880471	BWKMJYKQFNAEFK-MNESNUTBSA-N	475.589	3.193	0	1	JGAF	
C[C@@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2C)c1ccccc1	95881688	XOPHINQZQCNQKH-XDPKZGBUSA-N	461.537	3.125	0	1	JGAF	
Cc1cc(-n2cccn2)nc(N2CCC3(CCN[C@@H](Cc4c[nH]c5ccccc45)C3=O)CC2)n1	96173213	KRWTWICUJYDSQV-QFIPXVFZSA-N	455.566	3.212	0	1	JGAF	
O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3[C@H]4CC[C@H]3COC4)n2)cc1	101366700	JDISKXJUJCCGMT-VXKWHMMOSA-N	487.564	3.387	0	1	JGAF	
CCN(CC)Cc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1	113089873	BLGYFUQANDRAEV-HSZRJFAPSA-N	451.546	3.401	0	1	JGAF	
O=C(C[C@@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO	169333106	IGHLVEHMNFDNAF-YFQNGALYSA-N	496.579	3.240	0	1	JGAF	
COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(C)c4CN(C)C)nc3c2)c1	204154887	CPLYQZKEYHJUJZ-UHFFFAOYSA-N	462.554	3.240	0	1	JGAF	
CC(C)OC(=O)c1ccc(NC(=O)Cc2ccc(/C=C3\SC(=O)NC3=O)cc2[N+](=O)[O-])nc1	205727161	MGBAOBUQXJQYRG-PXNMLYILSA-N	470.463	3.060	0	1	JGAF	
O=C(NCc1ccc(S(=O)(=O)c2cnc(N3CCCC3)s2)cn1)c1cc2ccncc2o1	224967858	XWSGIZHGLJGWLN-UHFFFAOYSA-N	469.548	3.042	0	1	JGAF	
C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cccc(S(N)(=O)=O)c3[nH]2)C[C@H](C)O1	586970343	XJCHLGDTTHOJAU-KBPBESRZSA-N	484.607	3.059	0	1	JGAF	
CC[C@H](c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1)n1cc(I)c(C)n1	587185852	YBEIHTSCYMHUOJ-MRXNPFEDSA-N	476.322	3.427	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCCO3)N[C@H](C)Cc2ccc(F)c(Br)c21	587836461	VKPOKXLEQRZZRT-VERVWZFWSA-N	478.314	3.269	0	1	JGAF	
O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@]2(CCCc3c2nn(-c2ccccc2)[n+]3[O-])N1	962923583	FNULWBLCAAJJKH-HOFKKMOUSA-N	484.512	3.182	0	1	JGAF	
COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)c2ccncc2)cc1	1772620620	TZPFJPXVRNHRIM-KPKJPENVSA-N	482.587	3.442	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1ccc(C(F)(F)F)nn1	1857577772	XREMWMKKVDOJQS-UHFFFAOYSA-N	483.454	3.320	0	1	JGAF	
CCCCCC[C@H](C)[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1	2356522030	URWKWOOBBPTCLZ-GXQSQTKBSA-N	467.651	3.085	0	1	JGAF	
CC(=O)[C@](O)(C(C)C)[C@@H]1OC(=O)[C@@H]2[C@@H]1O[C@@H]1C=C3C4=C([C@H](O)C[C@]3(C)[C@H]12)[C@@]1(C)CCC(=O)C[C@@H]1CC4	2356622977	PPVRVPDJLWAGFQ-WGYFFDMMSA-N	498.616	3.065	0	1	JGAF	
C[C@H](C[C@@H](O)C(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356867682	WURGVTTXAYJRCC-JEHDRYQESA-N	499.714	3.397	0	1	JGAF	
CC(=O)O[C@@H]1CC[C@](C)(O)[C@H]2O[C@@H](C[C@]1(C)O)[C@H](C(C)C)[C@H]2OC(=O)C=Cc1ccccc1	2356873896	YJYNHMDZMPPIJI-MFIPXYQTSA-N	460.567	3.269	0	1	JGAF	
O=C(c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1)N1CCN(C(=O)c2ccco2)CC1	9434296	BRKSCRGWJWUBID-UHFFFAOYSA-N	460.515	3.239	0	1	JGAF	
COc1cc(O)ccc1[C@@H](O)[C@@H](Cc1ccc(O)cc1)OC(=O)c1cc(OC)c(O)c(OC)c1	13341121	ISBPEYMYDJMZGH-DHIUTWEWSA-N	470.474	3.331	0	1	JGAF	biogenic
COc1ccc(COCC(=O)N2C(=O)[C@H](C)[C@@H]3[C@@H]2CC[C@H]3C(=O)OCc2ccccc2)cc1	27520383	QMRZRXOWKLUVIY-INYSMAPRSA-N	451.519	3.355	0	1	JGAF	
Nc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4C[C@H](c5ccc(F)cc5)NC4=O)ccc32)cc1	28463134	AISRCZMZSLSDTC-OAQYLSRUSA-N	480.521	3.066	0	1	JGAF	
Cc1ccc(C(N)=O)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)C[C@H](C)c2ccccc2)n1	36761675	QDFQCKGBSLYECL-PXNSSMCTSA-N	460.586	3.036	0	1	JGAF	
COc1ccc(Cl)cc1N1CCN(CCN2C(=O)[C@H]3Nc4ccccc4[C@@H]3N=C2C)CC1	40413568	XBSVKIOQYVXNIB-GOTSBHOMSA-N	453.974	3.267	0	1	JGAF	
CC(=O)Nc1cccc(NC(=O)Nc2cccc(-c3nc(NCCCO)c4ncn(C)c4n3)c2)c1	49046190	DILQUPVSFIEWQA-UHFFFAOYSA-N	474.525	3.427	0	1	JGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C(=O)N3CCNCC3)C(C)C)co2)cc1	82070110	JVUKCDBOJIWWTD-QFIPXVFZSA-N	456.587	3.487	0	1	JGAF	
COCCCN[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	82180355	XXQFPYSTPNEQRO-DEOSSOPVSA-N	472.674	3.207	0	1	JGAF	
COc1ccc(CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1	95598134	FHHGPYDHIOLIDP-UHFFFAOYSA-N	466.586	3.194	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2ccncc2)C[C@@H]1C	95679455	PFULQBXIWBNOGO-MHPIHPPYSA-N	480.609	3.436	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2c(cccc2N(C)C)C1=O	95833158	SHCPZPIFVBYPHZ-HYFFOGBASA-N	472.561	3.276	0	1	JGAF	
COc1ccccc1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@@H]1CO	95865180	XNNPHUWWMNRDCG-GGBSJPMNSA-N	493.604	3.373	0	1	JGAF	
O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]2N1CC1CCCC1	95879545	NKQLBGFABRJPCC-VHCQPULKSA-N	479.596	3.334	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H]1CO2	95888144	LPIZBVBGNXMKFZ-RSEQLOHWSA-N	491.588	3.391	0	1	JGAF	
Cc1n[nH]c(C)c1-c1cccc(-c2cnc(N)c(C(=O)NC3[C@H]4CC5C[C@H]3CC(O)(C5)C4)n2)c1	101503485	HTGPODWEWOKZEB-NPEWQSAKSA-N	458.566	3.402	0	1	JGAF	
CN(c1ccc(C(=O)N[C@@H](CO)c2ccccc2)cc1F)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1	143304081	ATKQNWIMTWIHAX-KNQAVFIVSA-N	474.540	3.276	0	1	JGAF	
CC(C)[C@@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3nccc4ncc(C(F)(F)F)cc34)C2)CC1	149086627	LRTHXEJLGFGXPG-FXCLAUTBSA-N	479.547	3.437	0	1	JGAF	
O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(OC(F)(F)F)cc1	169352068	MOXRKUZTWOCHHC-UHFFFAOYSA-N	484.500	3.217	0	1	JGAF	
O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cccc(N3CCOCC3)c2)CC1	205135106	LREIRYQWMKJKRI-UHFFFAOYSA-N	455.399	3.271	0	1	JGAF	
COc1cc(/C=C/C(=O)OCCCCCCCCCCC(=O)OC[C@H](O)CO)ccc1O	205739456	NANXZYAOTMXOQR-CMQXMCPJSA-N	452.544	3.365	0	1	JGAF	
Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cncc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1	225930313	WYRLSEFOYJPMSO-QZTJIDSGSA-N	469.464	3.242	0	1	JGAF	
O=C1C([C@@H]2CC[C@H]3[C@@H]4CCCN5CCC[C@H](CN3C2=O)[C@H]45)=CC[C@H]2[C@@H]3CCCN4CCC[C@H](CN12)[C@H]34	255205594	DHBKAJQUDRQMAG-LQMRIERTSA-N	492.708	3.129	0	1	JGAF	
COc1c(NS(=O)(=O)C2CC2)cc(-c2ccc3nc(NC(=O)C4CC4)sc3c2)cc1C(N)=O	299834848	CPMLWFNIQIZNKF-UHFFFAOYSA-N	486.575	3.323	0	1	JGAF	
Cc1cnc(Cl)c2[nH]c([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12	586934030	BGBQNAPXCOQTPI-HNNXBMFYSA-N	486.985	3.034	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4ccc(C(=N)N)cc4[nH]3)cccc12	586944368	ULHQMCVDCNPVLD-IBGZPJMESA-N	493.637	3.215	0	1	JGAF	
CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(Br)cc(C(=O)O)c2[nH]1	586964365	BDUWJIYGVDREQA-UHFFFAOYSA-N	476.360	3.481	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](N)c3cc(OC)c(OC)cc3Br)[nH]c2c1	586976530	VTKCWYVJAXLUGD-IBGZPJMESA-N	497.415	3.421	0	1	JGAF	
CC(C)(C)OC(=O)Nc1cnc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)s1	587023936	SRWBSPOHTUWZPH-UHFFFAOYSA-N	465.557	3.054	0	1	JGAF	
O=S(=O)(c1cc(Br)cc(-c2nc3ccnc(Cl)c3[nH]2)c1F)N1CCOCC1	587136425	FRBPHYZYRKVGJC-UHFFFAOYSA-N	475.727	3.201	0	1	JGAF	
Cc1cccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c12	587139990	VCBPYEPNDQAPKS-UHFFFAOYSA-N	454.321	3.461	0	1	JGAF	
CCCn1c(N)c([C@@]2(C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c(O)nc1=O	587711990	YZGPKOFJFIHKSN-RBHXEPJQSA-N	479.272	3.183	0	1	JGAF	
Nc1ncc(-c2cc([C@H]3C[C@@H](N4CCOCC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F	653679387	UOEHNKYCGJGOBO-OTVXOJSOSA-N	482.482	3.146	0	1	JGAF	
COc1cccc(C(=O)N(CCN2CCC(OCC(=O)O)CC2)c2ccc(C)cc2)c1OC	653844221	BVEWEMHJAMQOHM-UHFFFAOYSA-N	456.539	3.225	0	1	JGAF	
CNCC(=O)N1CCC2(CCN(c3nccc(NCc4ccc(Cl)cc4Cl)n3)CC2)C1	653846269	PQGJDMNKUWQRPP-UHFFFAOYSA-N	463.413	3.434	0	1	JGAF	
COc1ccc(CNC(=O)[C@H]2CCC[C@H](NC(=O)c3nc4ccccc4s3)CN(C)C(=O)C2)cc1	2356302591	ZLQSJKYKSJZZHC-OALUTQOASA-N	494.617	3.368	0	1	JGAF	
CC(=O)O[C@@H](C[C@@H](CCC[C@@H](C)O)OC(C)=O)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1	2356363462	KFLGDGMPVREPSY-KPCPBYSCSA-N	491.625	3.434	0	1	JGAF	
C[C@@]1(CO)[C@H]2Cc3sc(=NCc4ccccc4)[nH]c3[C@H](CC(=O)NC3CC3)[C@@]2(C)CC[C@H]1O	2356639508	SUPXSJCACMJJGY-VDOLTEJLSA-N	469.651	3.261	0	1	JGAF	
O=C(NCC(=O)N(C[C@@H]1CCCO1)[C@H](C(=O)NC1CCCCC1)c1ccccc1)c1ccco1	13150801	DKDFQMCMMWNQSO-URXFXBBRSA-N	467.566	3.207	0	3	JGAF	
Cc1noc(C)c1S(=O)(=O)NC(=O)[C@]1(C)CCN1C(=O)CC(c1ccccc1)c1ccccc1	61905689	AOVVIEDXKDRCDC-VWLOTQADSA-N	481.574	3.310	0	3	JGAF	
CC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@@H]23)c1	25432922	IECQDQHXLONTHA-KCLUMXDGSA-N	450.451	3.135	0	1	JGAF	biogenic
CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2C(=O)C2(Cc4cc6ccccc6cc4C2)C[C@@]3(O)[C@H]1C5	29411708	SCBRAASOETWQCS-BWHAGOFGSA-N	453.538	3.294	0	1	JGAF	
O=c1cc(-c2ccccc2)oc2cc(OC[C@H](O)CNC[C@H](O)COc3ccccc3)ccc12	29554271	ROBKDTRRRYSYOW-LEWJYISDSA-N	461.514	3.229	0	1	JGAF	
CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)C1=NO[C@H](C(O)(C(F)(F)F)C(F)(F)F)C1	34637787	LRRYYLSDDWOPIE-KBPBESRZSA-N	484.393	3.056	0	1	JGAF	
CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(NC(=O)c3ccn(C)n3)cc2)o1)C1CCCCC1	45258399	XOCYWQPZKYXIBR-QFIPXVFZSA-N	463.538	3.357	0	1	JGAF	
NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)n1	66258295	MFMKNWRHVZVDBH-UHFFFAOYSA-N	472.345	3.453	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccc(Cl)cc2)[C@@H](N)CC3)c1	68245447	LDNOZCUSVDKDHB-YADHBBJMSA-N	475.014	3.031	0	1	JGAF	
CCCCNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82085996	LOJNEIQGXXOVEO-LJQANCHMSA-N	465.506	3.302	0	1	JGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C(C)C	82165428	DJSWKRWONVYOCJ-ISKFKSNPSA-N	486.657	3.120	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1	82213932	YREALEITZAGGCD-JVDLRCJPSA-N	466.578	3.386	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1cccc(OC)c1OC	82214389	IJQYSXZPFLDSKU-LDTRKRRPSA-N	482.577	3.481	0	1	JGAF	
Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O	95586555	IDMZBDJWQBWWLK-INIZCTEOSA-N	491.953	3.022	0	1	JGAF	in-vitro
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)c2ccncc2)C[C@H]1C	95687345	MJKCBSZHQQBSAS-NXMSCROESA-N	494.592	3.077	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C)[C@H](C)CO3)c1	95687962	KASSFFCWQJULDI-HOOSLVGPSA-N	469.582	3.383	0	1	JGAF	
Cc1nc(Cn2c(=O)c(C3=NS(=O)(=O)c4ccccc4N3)c(O)c3ccccc32)cs1	101034427	CEWAUQVQLFBMHH-UHFFFAOYSA-N	452.517	3.081	0	1	JGAF	
Cc1cnc(C(=O)N2CCC3(CC2)CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CCO3)cn1	103230968	PQYMJXVHZPEJPU-UHFFFAOYSA-N	479.459	3.223	0	1	JGAF	
Nc1nnc(-c2ccc(-c3cnn4ccc(N5C(=O)OC[C@@H]5c5ccc(F)cn5)nc34)cc2F)o1	116187074	VGTHTBKUXCUYAW-QGZVFWFLSA-N	476.403	3.400	0	1	JGAF	
Cn1cc(-c2cc(C(=O)N3CC[C@@H](CO)C3)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1	144833477	SIAYIOGQOIUJHM-QKFKETGDSA-N	457.452	3.320	0	1	JGAF	
CC(C)[C@H](NC(=O)[C@@H](C)CNCc1ccccc1)C(=O)NCc1ccc2c(c1)OCCCO2	148593940	BYWRIACPLUERIR-CYFREDJKSA-N	453.583	3.031	0	1	JGAF	
O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1cccc(C(F)(F)F)c1	206008092	BRSBEEDGRKMCQT-HXUWFJFHSA-N	460.456	3.497	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](N)[C@H](C(F)F)CC1	261089821	DHIUPTQHYLETQN-MFKMUULPSA-N	497.522	3.465	0	1	JGAF	
COCCCNC(=O)c1cnc(OCc2ccccn2)nc1NCc1ccc(OC)c(Cl)c1	299841379	ZNMFOIYJYGUNHZ-UHFFFAOYSA-N	471.945	3.491	0	1	JGAF	
CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cc(N)ncc5[nH]4)c3c2)cc1	586952545	HWUUUPMGDPGVFS-UHFFFAOYSA-N	476.518	3.660	0	1	JGAF	
O=C(Nc1cccc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1)c1ccc(F)cc1	587163733	NXBQOXVIEGETAI-UHFFFAOYSA-N	487.535	3.371	0	1	JGAF	
COC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587440438	ZREGHUSNNPASRS-YKQNXRHISA-N	487.549	3.351	0	1	JGAF	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587530625	GDSSHIGPCNXVSB-RXVVDRJESA-N	481.979	3.317	0	1	JGAF	
CCOC(=O)[C@@]12CC[C@@](C(=O)OCC)(CC1=O)[C@@]1(C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587599344	WUZMVUNJPFDGJK-JYIOINSGSA-N	494.496	3.348	0	1	JGAF	
Cc1ccc([C@]2(C(F)(F)F)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c2ccccc12	963207663	RPROFSZDSOEOPD-SFYKDHMMSA-N	454.452	3.435	0	1	JGAF	
C[C@H](C(=O)N[C@@H]1C[C@H]1C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3F)C2)cc1	1772582035	JLJMIJMPDKHDQR-WOUAJJJCSA-N	472.561	3.051	0	1	JGAF	
COCCn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)c2)cn1	1772631488	VALPWMMHOXNWLY-XMMPIXPASA-N	475.524	3.443	0	1	JGAF	
CCCC(=O)Nc1ccc(OC)nc1N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O	1857534332	LFUBAQGODYBIAJ-NNMXDRDESA-N	476.574	3.103	0	1	JGAF	
CCNC(=O)N1CCC(SC(=S)NCCCCNC(=O)NCc2ccccc2)CC1	1857578456	ZSMCDDOAAGWDJQ-UHFFFAOYSA-N	451.662	3.068	0	1	JGAF	
FC1(F)CC[C@H](N=c2nc(-c3cccc(C(F)(F)F)n3)[nH]c(=N[C@@H]3Cc4cccnc4C3)[nH]2)C1	1857764942	UUDARVDQIIXFAL-UONOGXRCSA-N	477.441	3.370	0	1	JGAF	
COc1ccc(-c2noc([C@@H](C)O)c2C(=O)N2CCN(c3ccccc3OC)CC2)cc1OC	2356632620	FADPQZMDWOFKSM-MRXNPFEDSA-N	467.522	3.383	0	1	JGAF	
CCOC(=O)C1=CC(=CCn2ccnc2)c2c(cc3c(c2OC)C[C@H]([C@@](C)(O)CCCCO)O3)O1	2356773523	BHCYNXPINZKHLY-GJZUVCINSA-N	484.549	3.032	0	1	JGAF	
C[C@@H](CCC(=O)N[C@@H](C(=O)O)[C@H](C)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356817198	DIPFIEWKTZWRRS-CCKMFGBMSA-N	493.685	3.344	0	1	JGAF	
CC(=O)CCCCCCCCCCCCC[C@H](CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O	2356838860	MEAJUUJYPAPHKC-HTECONTDSA-N	460.608	3.334	0	1	JGAF	
Cc1cccc(NC(=O)CSCc2nc3n(Cc4ccc(F)cc4)[nH]nc-3c(=O)n2)c1C	103738403	GEKVLGVDZZPHEU-UHFFFAOYSA-N	452.515	3.142	0	3	JGAF	
Cc1ccc(S(=O)(=O)NC[C@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(C)cc2)cc1	205715410	PJNUOFUIRDUUJO-HXUWFJFHSA-N	456.589	3.402	0	3	JGAF	
COc1ccc(CN(C(C)=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1	776525	YZBLBCZYNDKFAS-VWLOTQADSA-N	495.620	3.408	0	1	JGAF	
CC(C)C[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C	786898	GSXCKTUDVCFAID-DQEYMECFSA-N	494.636	3.122	0	1	JGAF	
O=C1Nc2ccc(-c3ccccc3F)cc2C(=O)N2CC[C@H](NS(=O)(=O)c3cccs3)C[C@@H]12	3840438	MQDDYMQIRULRMU-YWZLYKJASA-N	485.562	3.458	0	1	JGAF	biogenic
CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	4039411	GEOGPOBCOVGJKX-VWNXMTODSA-N	498.624	3.328	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2C(=O)N2CCc4ccc(Cl)cc4[C@@H]32)cc(OC)c1OC	13681240	ADAYFRUPXFEKLX-JQVVWYNYSA-N	498.963	3.438	0	1	JGAF	
O=C(Oc1ccc[n+]([O-])c1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1	28001553	UKSAPYJYAHEGIE-QHCPKHFHSA-N	450.926	3.373	0	1	JGAF	
CS(=O)(=O)Nc1ccc(N2CC=C([C@H]3C[C@H](C(=O)O)Nc4cc(Cl)ccc43)C2=O)cc1	33972114	HQYZUSXJOHRNQC-PKOBYXMFSA-N	461.927	3.037	0	1	JGAF	
CCOCc1cc2cnc(Nc3ccc(N4CCOCC4)cn3)nc2n(C2CCCC2)c1=O	38389741	AFNOMJNGXFOVCJ-UHFFFAOYSA-N	450.543	3.418	0	1	JGAF	
COc1ccccc1N1CCN(C[C@@H]2CO[C@@](CN3CCCCCC3=O)(c3ccccc3)O2)CC1	64553382	HCKLMKILABOANU-UFHPHHKVSA-N	479.621	3.488	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(-c4ccc(C(=O)O)cc4)ccc3nc2-1	71329921	YVRVFPAKRAJIRK-MHZLTWQESA-N	468.465	3.445	0	1	JGAF	
O=C(NC1(O)CC1)c1cn(-c2cccc(-c3ccc([C@H]4C[C@H]4C(=O)O)cc3)c2)c2ncccc2c1=O	72110179	UGOZDRKOSSYHBA-FGZHOGPDSA-N	481.508	3.453	0	1	JGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1[C@@H](C)CC	82236008	NGEPNIUYJQLIBK-APTRMMRNSA-N	486.657	3.201	0	1	JGAF	
CN(c1ccc([C@](O)(c2cccn2CCCO)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1	84615064	FAKBYUTWBKNYMF-NRFANRHFSA-N	468.497	3.494	0	1	JGAF	
COCCNS(=O)(=O)c1ccc2c(c1)/C(=C(\c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2	84741972	BJAASXVXFJHSDM-FCQUAONHSA-N	474.542	3.399	0	1	JGAF	
Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2c(CC(=O)O)cccc21	95558734	QRRYVPZWPXQFIS-QGZVFWFLSA-N	479.968	3.145	0	1	JGAF	
CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@@H]1C	95692079	UNFXJBAXVUFMAS-HOIFWPIMSA-N	458.559	3.143	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)c1ccccn1	95699716	LPJRRKTZANPNQV-JXQFQVJHSA-N	478.593	3.426	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)C1CC1	95867022	NXJCFKLRIFPIIG-JTNCUPOGSA-N	463.578	3.341	0	1	JGAF	
CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccccc4Cl)cc3C(=O)N2C)O1	95888906	UHDLLTHCROIAGO-ZRCAFCQKSA-N	471.941	3.109	0	1	JGAF	
CCC[C@@](C)(O)[C@H]1C[C@@]23C=C[C@@]1(OC)[C@H]1Oc4c(OC(C)=O)ccc5c4[C@@]12CCN(C)[C@H]3C5	100186107	LFYBMMHFJIAKFE-GQMXTBRCSA-N	453.579	3.383	0	1	JGAF	in-man
COc1ccc(Cn2c(=O)c(-c3ccccc3)cc3c(O)c(C(=O)NCCC(=O)O)ncc32)cc1	169711027	DIWDVPFUOMYGGN-UHFFFAOYSA-N	473.485	3.031	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@H]2C(=O)N[C@H]2CCCCNC2=O)cc1	299883456	RJUYIGFHPGSREW-JAXLGGSGSA-N	472.948	3.422	0	1	JGAF	
O=C(c1ccc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc2c1)N1CCN(CCO)CC1	587032185	GHUXKTKBKLXPJY-UHFFFAOYSA-N	461.591	3.321	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)N(C)CC(=O)O)cc2)N1	587839887	JCLKEPIXUOMEBX-ODXCJYRJSA-N	485.375	3.091	0	1	JGAF	
COC(=O)[C@@]1(c2ccc(F)c(F)c2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963142960	LTLQVXUWESFMFE-VBKZILBWSA-N	454.451	3.084	0	1	JGAF	
Cc1nc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c2cc(F)ccc2n1	1772614007	SOEHEJRHIBCBAH-UHFFFAOYSA-N	487.543	3.081	0	1	JGAF	
C[C@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C(F)(F)F)n3)c2)c2cnccc21	1857627756	CNPVXZQLQCWHFA-CYBMUJFWSA-N	472.427	3.070	0	1	JGAF	
C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4CCC(F)(F)CC4)cc3)n2)C1	1857653244	GKGGSHZZSIPMGA-KRWDZBQOSA-N	470.524	3.041	0	1	JGAF	
CO[C@@H]1C=C[C@]2(C(=O)[C@H](CCc3ccc(O)cc3)Cc3cc4c(cc32)OCO4)[C@H](N(C)C=O)C1	2356442242	UHEVSAVWQDYEQH-QZOSASPYSA-N	463.530	3.165	0	1	JGAF	
CC(=O)Nc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCN(C)CC3)C[C@@H]2C(C)C)cc1	2356495820	GIIBHMJWYACPMO-SONWIMMPSA-N	468.642	3.394	0	1	JGAF	
O=C(Cc1cccs1)N1CCC[C@H](c2nc3n(Cc4ccccc4Cl)[nH]nc-3c(=O)n2)C1	103959675	RGSDOQYAMVOIIH-HNNXBMFYSA-N	468.970	3.178	0	3	JGAF	
CN1CCC[C@@H](C(=O)N2CCN(c3nccc(OCc4ccc(Cl)cc4Cl)n3)CC2)C1	28567888	ABSGSZGHJIFBCI-MRXNPFEDSA-N	464.397	3.353	0	1	JGAF	
O=C(C1CCN(c2ccncc2)CC1)N1CC[C@H](CNS(=O)(=O)c2ccc3ccccc3c2)C1	28955908	KQUYLEOONKODJN-HXUWFJFHSA-N	478.618	3.278	0	1	JGAF	
CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2c1nc(C(N)=O)n2C	29469577	QHXYYGOCSMRGOI-UHFFFAOYSA-N	482.552	3.116	0	1	JGAF	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC1=Nc2ccncc2S(=O)(=O)N1c1ccccc1	31905330	WEEOAGACJZAGOW-OAQYLSRUSA-N	475.530	3.133	0	1	JGAF	
COc1ccc(Cc2nc(C(=O)[C@H](CCCCN)NC(=O)OCc3ccccc3)no2)cc1	34803995	BJXLDDFCVLFRRC-FQEVSTJZSA-N	452.511	3.276	0	1	JGAF	
O=C1N[C@@H]2CCN(S(=O)(=O)c3cccs3)[C@H]2C(=O)N1c1ccc(Oc2ccccc2)cc1	36366981	VVGHXIBOQXYPNC-UYAOXDASSA-N	469.544	3.428	0	1	JGAF	biogenic
C#CCNC(=O)C[C@@H]1c2nc(NC(=O)CCCCC)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43554334	JRHIOYYLJPVGTG-DORZFYORSA-N	475.655	3.217	0	1	JGAF	biogenic
CC(C)C[C@H](NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)NCCN(CC(C)C)CC(C)C	82061500	QZXMHAWRCGBAGJ-SANMLTNESA-N	487.733	3.313	0	1	JGAF	
COc1cc2nc(N3CCCN(C(=O)c4cc(F)ccc4C)CC3)nc(NC[C@H](C)O)c2cc1OC	82118881	TTWBTBAFRXMZEC-KRWDZBQOSA-N	497.571	3.240	0	1	JGAF	
COc1cccc(OC)c1CNc1ncc(C(=O)N2CCOCC2)c(-c2ccccc2F)n1	82151063	XNLRUCBBWBHWFA-UHFFFAOYSA-N	452.486	3.384	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C	95687417	MSFDHOMVTQPFLT-MRUHUIDDSA-N	460.600	3.108	0	1	JGAF	
O=C1[C@@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cc[nH]cc-2n1	100754834	BZFAZUWAVUWCCI-INIZCTEOSA-N	460.968	3.462	0	1	JGAF	
NC(=O)[C@@]12CC3C[C@@H](C1)[C@H](OC(=O)N1CC[C@H](Nc4ccc(C(F)(F)F)cn4)C1)[C@H](C3)C2	101371341	MREFPLHQTKDQLT-XYNNEGHFSA-N	452.477	3.403	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@@H](N2C[C@H]4C[C@H]4C2)CC3)c1	144664055	XYIKZWZXWMRAEI-AYEHBTSNSA-N	476.646	3.491	0	1	JGAF	
Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@H]3c3ccccc3OCCO)cc2)no1	169695639	JMKPOZKTQXTSHP-DHIUTWEWSA-N	477.517	3.305	0	1	JGAF	
CN(C)c1cc(C(N)=O)ccc1-n1nc(C(F)(F)F)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21	169703562	HOVVBWUQKKHRQE-UHFFFAOYSA-N	495.469	3.190	0	1	JGAF	
C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2cccc(OC(F)(F)F)c2)no1	221680443	ZJFRSZUNHMBIIV-JTNHKYCSSA-N	480.403	3.304	0	1	JGAF	
CCCC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2CC[C@@H](C(=O)OC)[C@H]3C(=O)OC[C@]132	238753788	TYEWFXMLXRQFGJ-MXZQBYSDSA-N	450.572	3.264	0	1	JGAF	
COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(-n6cnnn6)ccc5[nH]4)[nH]c23)cc1	586953863	UCUJCOKOGKKBDB-UHFFFAOYSA-N	486.517	3.496	0	1	JGAF	
COC(=O)c1cc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2cn1	586978406	QZXAVCLWAYEKDM-JTQLQIEISA-N	470.121	3.218	0	1	JGAF	
CCOC(=O)c1cnn(-c2ccc(-c3nc4nc(N)nc(Cl)c4[nH]3)cc2)c1C(F)(F)F	587115241	PKCOGVIVAYFTEL-UHFFFAOYSA-N	451.796	3.637	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c2c1	587184921	HOYGHSBPOUFCCL-INIZCTEOSA-N	498.390	3.441	0	1	JGAF	
CC[C@H](C)C[C@@H]1[C@H](C)S[C@@H]2N[C@H](CN(C)CC(=O)Nc3ccccc3Br)NC(=O)[C@@H]21	618013585	ZWHRUAGKHRJBGC-AYAZWUDQSA-N	497.503	3.495	0	1	JGAF	
CN1C(=O)[C@H]([C@]2(C)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)C(=O)c2ccccc21	963155310	ZEVTXEJGPBQGSI-CKNGIIGNSA-N	471.535	3.080	0	1	JGAF	
Cc1cc(N=c2cc[nH]c3ccc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cc23)on1	1772599136	CNCXGWHYWPLYOT-UHFFFAOYSA-N	450.520	3.385	0	1	JGAF	
CCN1CCC[C@H]1CNC(=O)c1cccc(CNC(=O)c2ccc(-c3cn[nH]c3)c(OC)c2)c1	1772627199	REFWKLXNGKEUSQ-QFIPXVFZSA-N	461.566	3.229	0	1	JGAF	
O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(Cc1ccccc1)C2	1857557238	ARQXUJZVPOUYNC-DEOSSOPVSA-N	461.631	3.455	0	1	JGAF	
COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCC(N)=O)s1	1857594459	WDGVSDYSALFALL-DLBZAZTESA-N	480.590	3.176	0	1	JGAF	
C[C@H](CC[C@@H](O)CCO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1(C)C[C@H]3O	2356401101	STJSGKOODFMUKM-RUAIJAHXSA-N	452.676	3.498	0	1	JGAF	
O=S(=O)(c1ccccc1)N1CC[C@@H](c2nc3ccccc3n2S(=O)(=O)c2ccccc2)C1	2356543276	JUVYVFSTXMFEII-GOSISDBHSA-N	467.572	3.452	0	1	JGAF	
CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H]([C@@H]2O)[C@@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@]13C	2356571728	ABMRCUKAZOLQBK-UCDXMAIESA-N	474.550	3.050	0	1	JGAF	
CC(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]2Cc3c(cc(-c4cccnc4)oc3=O)O[C@]21C	2356799198	UCUFMEMASFFHAG-HXGKVIPISA-N	483.561	3.123	0	1	JGAF	
COc1cc(CNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)cc(OC)c1OC	768510	SUTKPAGXBPIWBA-SFTDATJTSA-N	494.544	3.422	0	1	JGAF	
CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncnc2c1ncn2CC(=O)O	833789	RQROZTVAXODFFY-UHFFFAOYSA-N	469.509	3.175	0	1	JGAF	
COc1ccccc1N1C(=O)[C@H]2[C@H](c3cccs3)N[C@@](Cc3ccccc3)(C(=O)O)[C@@H]2C1=O	9598168	XLSGURSRPQNADZ-IZZGNVEXSA-N	462.527	3.273	0	1	JGAF	
Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(c3)CCC4)c21	13445469	OZSZUGKQFYJEMK-UYRXBGFRSA-N	470.533	3.311	0	1	JGAF	
CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)NC(=O)Nc3ccccc3)ccc2O1	13472645	POBHSIBPAUVFGC-UHFFFAOYSA-N	451.504	3.419	0	1	JGAF	
COc1cc([C@H]2Oc3c(O)ccc([C@H]4CC(=O)c5c(O)cc(O)cc5O4)c3[C@@H]2CO)ccc1O	14613246	ODFCTVKAFKIYJI-HGDLERNZSA-N	466.442	3.434	0	1	JGAF	endogenous,in-man
CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N[C@H]4CCCC[C@H]4C)CC3)cc2C[C@@H]1C	15943479	MMDCAOOYCCTGSP-JLHGSKIFSA-N	461.628	3.080	0	1	JGAF	
Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)cc1Cl	20106591	PSMHVYJRGOAWSH-XMLSHEPFSA-N	483.996	3.349	0	1	JGAF	
CCOC(=O)[C@@H]1[C@H](C(=O)OCc2ccccc2)N1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	27645188	CZNHEIPEUGDAGN-JAMISMOSSA-N	496.560	3.008	0	1	JGAF	
N[C@H]1C[C@H](CN2CCCC2)N(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1	29342943	XANCPXFYCVCVJT-JKSUJKDBSA-N	486.494	3.108	0	1	JGAF	
COCCCCOc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2cc1OC	36382578	UWHNICVOYXVRKH-UHFFFAOYSA-N	486.661	3.092	0	1	JGAF	
Cc1ccc(C(N)=O)cc1Nc1nc(NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)nc(N[C@H]2CCNC2)n1	36761680	SPEWOUCEHPGLAZ-VJANTYMQSA-N	464.618	3.281	0	1	JGAF	
CCc1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)NCc2cccc(OC)c2OC)cs1	82074284	UHZPMYGBKDBHFS-IBGZPJMESA-N	483.590	3.354	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1	82198643	SMZWDOXNUXEBRZ-VABKMULXSA-N	492.657	3.336	0	1	JGAF	
Cc1ccc([C@H](C(=O)N2CCCC2)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cn1	84710747	HUOBIPNKELQTCX-TWJOJJKGSA-N	488.632	3.210	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)c1ccccn1	95699719	LPJRRKTZANPNQV-GLDPYIMESA-N	478.593	3.426	0	1	JGAF	
CCc1cccc(-c2[nH]c(CNc3ccc(C(N)=O)cc3)nc2C2=C[C@@H]3NC=CN[C@H]3C=C2)n1	100096373	AKIMBZHGPPQSDT-UNMCSNQZSA-N	453.550	3.100	0	1	JGAF	
CC(C)(C)c1cc(NC(=O)c2ccc(F)c(Nc3ncnc4cnc(N5CCOCC5)nc34)c2)[nH]n1	148274109	UJJJJGXSPRQIHI-UHFFFAOYSA-N	491.531	3.412	0	1	JGAF	
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(-c4cccc(C(N)=O)c4)nc3n2)cc1CO	169010768	LSFWKSBMISCQGR-INIZCTEOSA-N	485.544	3.184	0	1	JGAF	
CCCSc1nc(N2CCC[C@@H](CC(=O)NS(C)(=O)=O)C2)ccc1C(=O)NC1CCCCC1	169322451	BEEKYFOXURHHDV-KRWDZBQOSA-N	496.699	3.329	0	1	JGAF	
Cc1ccc2c(c1)[C@]1(C)CCC3(SCCS3)[C@H](NC(=O)CCN3CCN(C)CC3)[C@@H]1O2	169323943	QOCDPTKEWKUAEG-VJBWXMMDSA-N	461.697	3.106	0	1	JGAF	
O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(O)(c2ccccc2)C1	200258463	DJGJQGXVWAMSCJ-UHFFFAOYSA-N	459.527	3.379	0	1	JGAF	
N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C\COc3ccc(F)c(F)c3C(=O)N2)CC1	205125863	FOIHSTGOJFOCGN-YYZONTRBSA-N	487.890	3.459	0	1	JGAF	
COC(=O)C1=C(CO[C@H](C(=O)O)C(F)(F)F)NC(c2nccs2)=N[C@]1(C)c1ccc(F)cc1	205330769	PIBSMAUMPDYXPU-AUUYWEPGSA-N	487.431	3.007	0	1	JGAF	
Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)c(C(=O)NCc2ccccc2)c1	225950329	AXLZMGLGGIGAOX-UHFFFAOYSA-N	454.469	3.398	0	1	JGAF	
CC(C)[C@@H](c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)N(C)C(=O)OCc1ccccc1	587198204	BKWLAOTYQYMTDE-DEOSSOPVSA-N	493.608	3.279	0	1	JGAF	
CN1CCN(c2cc(S(C)(=O)=O)ccc2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1	587532866	QCTFYJUHHYDTOF-DEOSSOPVSA-N	454.592	3.427	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1	587839059	GDDFJTPLVQDRJU-XCLFUZPHSA-N	469.376	3.233	0	1	JGAF	
O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@]2(N1)C(=O)Nc1ccc(Br)cc12	962633999	JPDIPWJPXTXTAC-YVEFUNNKSA-N	457.202	3.142	0	1	JGAF	
C/C(=C/[C@]1(C(F)(F)F)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21)NNC(N)=S	962639365	QIQRCPYZFSDNGM-IFROUHBWSA-N	461.557	3.433	0	1	JGAF	
Cc1ccc([C@]2(c3ccc(F)c(F)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1C	963217768	HVIGNOXSPZHENT-MCEYFSPLSA-N	462.500	3.355	0	1	JGAF	
C[C@@H](Cc1ccccc1)N1CC[C@@H](CNC(=O)c2ccc3ccccc3c2)N[C@@H](CCCN)C1=O	1772646455	ROFISHDWOPSRKI-PUUVEUEGSA-N	472.633	3.499	0	1	JGAF	
OC[C@H]1O[C@@H](OCCCCCCCCCCCCCCc2ccc(O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O	1857541221	HEUAXPNZJXFNEB-WSGIOKLISA-N	484.630	3.138	0	1	JGAF	
CC(=O)N(C)[C@@H]1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1	1857598398	XHGCCQVPDOWTLY-QGZVFWFLSA-N	491.621	3.124	0	1	JGAF	
CN1C(=O)S/C(=C\c2cc(OCc3c[nH]c(=N)nc3C3CC3)c(O)cc2Br)C1=O	1857607849	LLNCGQQRIWORAU-WCSRMQSCSA-N	477.340	3.480	0	1	JGAF	
C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2ncc(NC(=O)c3ccc(OC(F)F)cn3)s2)CO1	1857612855	HOPJKOABRBTADP-RAALSFIWSA-N	455.512	3.283	0	1	JGAF	
O=C(NCC(=O)N(C[C@H]1CCCO1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1)c1ccco1	13150800	DKDFQMCMMWNQSO-ZJSXRUAMSA-N	467.566	3.207	0	3	JGAF	
Cc1noc(C)c1S(=O)(=O)NC(=O)[C@]1(C)CCN1C(=O)c1ccccc1CCc1ccccc1	61907393	MWEJKUZDGGFQIY-VWLOTQADSA-N	481.574	3.186	0	3	JGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2	2486420	ICOSLTUTVTYBHC-MIZPHKNDSA-N	486.657	3.057	0	1	JGAF	
CNC1=Nc2ccc(N(C)Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)c3cccc1c23	13450249	DGHIFDHPLWZQFN-UHFFFAOYSA-N	450.564	3.108	0	1	JGAF	
COc1ccc(O)c(C(=O)c2ccc(NC[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F	13559690	MLTZJOCZZUFEDH-PZJWPPBQSA-N	492.551	3.376	0	1	JGAF	
CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCC(O)CC2)cc1	13588296	DWULSZURVYGTIB-PXDATVDWSA-N	487.641	3.405	0	1	JGAF	
COC(=O)c1cc2c3c(ccc2[nH]1)OC[C@H](CN1CCC(n2c(=O)[nH]c4ccccc42)CC1)O3	13726426	BBLSPFIVZYOCKM-INIZCTEOSA-N	462.506	3.074	0	1	JGAF	
COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCn4ccnc4)CC(=O)N23)c1	16032464	IOWQGRRXZHHWQO-BVAGGSTKSA-N	469.545	3.148	0	1	JGAF	biogenic
CCc1nccn1CC(=O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1	28711459	OYTZWPYVHBHOPU-SFHVURJKSA-N	475.484	3.146	0	1	JGAF	
O=C1CSc2cc(Br)ccc2N1C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	45385530	KYLHGIYPNKOVTB-IBGZPJMESA-N	481.322	3.346	0	1	JGAF	
CN1CCN(Cc2cccc(Nc3nccc(-c4ccc(NS(C)(=O)=O)cc4)n3)c2)CC1	49020469	FACHOPIRQYUOES-UHFFFAOYSA-N	452.584	3.006	0	1	JGAF	
CC[C@@H](COC)Nc1nc(NCCCNC(=O)c2ccoc2)nc2cc(OC)c(OC)cc12	82118664	WYPZFZLMRMMCKN-INIZCTEOSA-N	457.531	3.309	0	1	JGAF	
CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccs1)CC3	82196431	ALSKCWSCTFACPJ-OAHLLOKOSA-N	493.589	3.407	0	1	JGAF	
COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@@H]3O	85766713	WEIYXEFMCIRZHC-ZFHWZOLLSA-N	479.577	3.192	0	1	JGAF	in-man
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CC1CC1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95688817	VIFILZSBWJHORO-DRSNIGMVSA-N	459.587	3.168	0	1	JGAF	
COc1cccc(NC(=O)C[C@@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)c1	95887978	PTZCLHRRZULPCZ-ODGPQVTHSA-N	493.560	3.453	0	1	JGAF	
CC(C)CO[C@H]1CCCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)C1	116505881	PLALKTRHBMUZHB-ZCNNSNEGSA-N	463.648	3.420	0	1	JGAF	
O=C(NC1CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1	117713523	ROIHCRTXXJIAPG-DEOSSOPVSA-N	479.540	3.123	0	1	JGAF	
Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)cn1	142546552	FSRRCEWLBWYODH-FTJBHMTQSA-N	480.634	3.124	0	1	JGAF	
Cc1cc(O)n(-c2ccccc2C(=O)O[C@@H]2CN(C(C)C)[C@@H]3C[C@@H]2[C@@H]2OC(C)(C)O[C@H]23)c1O	169729227	HDWSENABPXTPIO-DUYZSDFPSA-N	456.539	3.355	0	1	JGAF	
Nc1ncc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1-c1ccc2c(=O)[nH]ccc2c1	203847090	NQAIQMIWEABSIB-UHFFFAOYSA-N	461.547	3.409	0	1	JGAF	
O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC[C@@H]2CC[C@@H]3[C@@H](C2)C3(F)F)cc1F	216265093	FMYQPHFDUVYTAS-CSMYWGQOSA-N	458.502	3.444	0	1	JGAF	
CC(C)(CO)CNC(=O)N1CCn2c(Cl)c(-c3cccc(C(F)(F)F)c3)c(C(N)=O)c2C1	223392918	FKHPBEMAMUZDNH-UHFFFAOYSA-N	472.895	3.470	0	1	JGAF	
CCOC(=O)[C@@H]1C(=O)C[C@](O)(c2ccccc2)[C@@H](C(=O)OCC)[C@@H]1c1ccc(N(C)C)cc1	254079972	VFUJCGSMUUQBOA-FCBCXNLDSA-N	453.535	3.055	0	1	JGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccnc(Cl)c3[nH]2)cc1	586933747	VHDAENRYXTVIIS-UHFFFAOYSA-N	469.910	3.355	0	1	JGAF	
O=S(=O)(O)c1ccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1	587171441	OECPTTNPTDWCJF-IBGZPJMESA-N	461.496	3.017	0	1	JGAF	
O=C(O)CCC(=O)NC[C@]1(c2ccccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587567343	GNRXMROZBDACOK-WIOPSUGQSA-N	465.433	3.369	0	1	JGAF	
CCOC(=O)[C@@]12CC[C@@](C(=O)OCC)(CC1=O)[C@]1(C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587599351	WUZMVUNJPFDGJK-YBJJANMISA-N	494.496	3.348	0	1	JGAF	
O=C(N[C@@H](CO)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)OCc1ccccc1	587661251	VIJXLOHHOYLGFK-NRFANRHFSA-N	461.449	3.130	0	1	JGAF	
COC(=O)C1=NN(c2ccc(OC)cc2)C(=O)C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	587768625	LIEYKQKEXDRVFC-AMXDTQDGSA-N	490.329	3.292	0	1	JGAF	
COc1cc2c(cc1OC)C1(CCOCC1)CN[C@@H]2C=C1CN(S(=O)(=O)c2ccc(C)cc2)C1	963184622	HFZJLVIGTNTFPJ-HSZRJFAPSA-N	484.618	3.336	0	1	JGAF	
CN1CCN(Cc2ccccc2[C@@]2(C3CC3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)CC1	963227930	HNUJHPZTPCEBKS-XTEPFMGCSA-N	456.590	3.235	0	1	JGAF	
COc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4cnn(C)c4)c3)C2)cc1OC	1857598765	FHDHVZJNGQPHFZ-SFHVURJKSA-N	450.543	3.109	0	1	JGAF	
O=C(NCc1ccc(CNS(=O)(=O)c2ccccc2)cc1)c1ccc(CNc2ncccn2)cc1	1857641784	HUQOETRKURBNGA-UHFFFAOYSA-N	487.585	3.497	0	1	JGAF	
CC(=O)[C@@H]1C[C@]2(C)[C@H](C[C@H](O)[C@]3(C)Oc4cc(O)c5c(c4C[C@H]23)C[C@@H](C)OC5=O)C(C)(C)C1=O	2356719431	YAXVTWLLZWZEHX-ZACUHSEASA-N	470.562	3.395	0	1	JGAF	
CC(C)C[C@H](NC(=O)N1CCc2ccccc2C1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CF	1895594	KKXXHPXIHYYHPQ-GOTSBHOMSA-N	453.558	3.435	0	1	JGAF	
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3ccccc3)CC2)C[C@@H]1C	2459365	YWHLQOZMLISDSQ-HNNXBMFYSA-N	478.412	3.258	0	1	JGAF	
CN(CCO)c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccc(Cl)cc3Cl)nc2n1	2497968	GGDSMJIPDOZOER-UHFFFAOYSA-N	494.379	3.303	0	1	JGAF	
CCOC(=O)c1c(NC(=O)Cc2ccc(S(C)(=O)=O)cc2)sc2c1CCN(C(=O)OCC)C2	9596969	FMQCHZKPEHFIRN-UHFFFAOYSA-N	494.591	3.024	0	1	JGAF	
O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(C(F)(F)F)cc12	13737590	SAQVCRNDXJLQGZ-LJQANCHMSA-N	499.214	3.074	0	1	JGAF	
CC(C)c1c(C(=O)NCc2ccccc2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O	14967851	GJYSGJITZCUKRD-RTWAWAEBSA-N	499.539	3.030	0	1	JGAF	
CC[C@H](C)[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C)cc2)CC1	15970892	DYUQXGZTPARYBM-OPXMRZJTSA-N	478.637	3.273	0	1	JGAF	biogenic
COc1ccc(N2C(=O)CC[C@H](C(=O)NCCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	20113695	LZBFFLFWGUOAEY-ZCYQVOJMSA-N	469.557	3.157	0	1	JGAF	
O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)N1CCC(c2ccccc2)CC1	26963035	LWEZEUXODMOMMP-SANMLTNESA-N	480.634	3.484	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2C(=O)N2CCc4c(Cl)cccc4[C@H]32)cc(OC)c1OC	34799836	XEKMPCJIWGFDKK-NNMXDRDESA-N	498.963	3.438	0	1	JGAF	
C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccnc(F)c5)C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	34867416	QFXMZPMETHFAKP-KRZMRZBGSA-N	495.595	3.098	0	1	JGAF	
COC(=O)[C@@H]1CCCN1[P@](=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1	40764458	YPQBUTPQINUCRA-VWOXWQJKSA-N	498.480	3.367	0	1	JGAF	
COCCNC(=O)C[C@@H]1c2nc(Nc3cccc(O)c3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43553719	DWSAVMVUKABSNK-WDOULJOOSA-N	489.638	3.161	0	1	JGAF	biogenic
CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C)c(C)cc5[nH]4)nn3C)nc2n(CCC)c1=O	73311100	UHQMCVOXCIEAFP-UHFFFAOYSA-N	490.568	3.179	0	1	JGAF	
CC[C@@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1	82166204	CJURHMGVIFFTOO-YNJKOYDBSA-N	498.668	3.201	0	1	JGAF	
O=C(Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCCC1)CC3)NCc1ccco1	82200907	RRLNAPKXWCKXKL-UHFFFAOYSA-N	499.571	3.376	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCO)N(C(=O)c3cccc(Oc4ccccc4)c3)C2)c1	82213993	NMDHXIZKTAIMFE-IZZNHLLZSA-N	490.556	3.396	0	1	JGAF	
CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3ccccn3)ncnc12	84633757	DSLNTWMZXCSTJK-UHFFFAOYSA-N	459.583	3.302	0	1	JGAF	in-vivo
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)C(=O)c1ccccn1	95700534	BTBMSUPGGQQWRJ-GGUMNFRJSA-N	492.551	3.275	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CC1)CC31CN(C(=O)NC2CCCC2)C1	95868869	MMYWBOCLMPAOQV-JOCHJYFZSA-N	452.599	3.152	0	1	JGAF	
CN1CCN(c2cccc(Cc3nc4c(Oc5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1	96169733	NXNHBKPWOFRLTG-UHFFFAOYSA-N	477.590	3.268	0	1	JGAF	
O=S(=O)(NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)[C@H]1CCNC1	114980932	RYAARGWQEZMYTP-UPVQGACJSA-N	490.069	3.309	0	1	JGAF	
COc1ccccc1-n1c(C)nc(C(=O)NC[C@@H](O)CN2CCN(c3cccc(C)c3C)CC2)c1C	115183887	YEQXNYBUJMFQJY-HSZRJFAPSA-N	491.636	3.027	0	1	JGAF	
O=C1C=C(c2ncc([C@H](O)CO)cc2Cl)CCN1C(=O)Nc1ccc(C(F)(F)F)cn1	141072986	LIAVUGHTDFEJIJ-CQSZACIVSA-N	456.808	3.022	0	1	JGAF	
CC[C@@H](NC(=O)c1cc(C(=O)N[C@@H]2CCCc3nccnc32)n2c1COCC2)c1ccccc1	146124004	NFUXYDPTJUZKMA-TZIWHRDSSA-N	459.550	3.497	0	1	JGAF	
CC(C)C[C@@H](N[C@H](O)[C@@H](CC(C)C)C[P@@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O	169339963	SXSOEPGWTWDLDR-XUVXKRRUSA-N	472.519	3.210	0	1	JGAF	
C[C@@H](CC[C@H](O)[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O	169621733	VGNZMUUOSGBGGA-IGBGXTFDSA-N	466.659	3.446	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@H]2CCc3ccccc32)N(C(=O)CN(C)C(=O)c2ccccc2)C1	299881507	OCXQDMQBXPCHAM-VJTSUQJLSA-N	477.605	3.349	0	1	JGAF	
Cc1ccc(C)c2[nH]c([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc12	587045014	BTSRAGRWRMVOHC-ORGXJRBJSA-N	472.659	3.192	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2c1	587150943	VTEURWAZOBBVBG-OAHLLOKOSA-N	462.522	3.388	0	1	JGAF	
COc1ccc(-n2nc([C@@]3(C)NC4(CC4)Cc4ccc(Br)cc43)c(O)nc2=O)cc1	961615596	QCZKAHOTJLYYPN-NRFANRHFSA-N	469.339	3.046	0	1	JGAF	
Cc1ccc(C)c([C@@]2(c3ccc(Cl)nc3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c1	963204585	MGKZGWULLQJYJC-RLSLOFABSA-N	461.953	3.125	0	1	JGAF	
Cc1ncn(C)c1-c1n[nH]c([C@@H]2C[C@H](N(C)C(=O)c3cccc(OC(F)(F)F)c3)CCO2)n1	1911575742	QNCLPVUZVLXOPW-ZBFHGGJFSA-N	464.448	3.405	0	1	JGAF	
COC(=O)[C@]1(C)CCC[C@]2(C)[C@H](CCC(C)=C[C@H](O)[C@@H]3OC(=O)C=C3C)[C@](C)(O)C[C@@H](O)[C@@H]21	2356378150	XTBDCOLQKPTUSD-XMWQSFNGSA-N	464.599	3.063	0	1	JGAF	
CCCCCc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@H]21	2356408879	RLNFNROPMJJITF-FIUIDYFVSA-N	476.610	3.209	0	1	JGAF	
CCC=CCC=CCC=CC=CC=C[C@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	2356564045	RWLDHKGRPLNPBN-FKBYEOEOSA-N	494.654	3.203	0	1	JGAF	
C[C@@H]1CN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6C(=O)CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]2(C1)C(=O)N4C	2356791513	IQJMIHBSMIPBRL-LZFMZWODSA-N	477.605	3.362	0	1	JGAF	
CCCOc1c2c(cc3c1C(=CCN1C=CNC1)C=C(C(=O)OCC)O3)O[C@@H](C(C)(C)O)C2	2356813704	BTVLCWJFYZSICM-OAQYLSRUSA-N	456.539	3.107	0	1	JGAF	
Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1	4388566	TXBBCCNMFHSUFW-REWPJTCUSA-N	494.596	3.214	0	3	JGAF	
CC(C)(C)[C@H]1C=C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)O[C@@H](OCCCCO)C1	13656901	HKFBLSJPIJISPZ-GBXCKJPGSA-N	474.598	3.141	0	3	JGAF	
CCOc1ccc(CCNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc1	791007	CSLUFLZYWSHNRE-ILBGXUMGSA-N	480.609	3.414	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3S(=O)(=O)c1cccc(C)c1	13681408	OTDOBGJYCZOIBG-MZKRTTBSSA-N	456.564	3.064	0	1	JGAF	
O=C(c1cnccn1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2ccc(OC(F)(F)F)cc2)c1=O	25429849	LXRSIPOIGOOKKT-ZBFHGGJFSA-N	456.424	3.463	0	1	JGAF	biogenic
CCNC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O	28524056	MKQQJFVJQUXECB-JALXVTBXSA-N	461.511	3.183	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccc(OC)cc5)on4)c3)nc2n(CCC)c1=O	28563217	QQBJPXVLPLOQPX-UHFFFAOYSA-N	489.536	3.282	0	1	JGAF	
CCn1c(=O)/c(=C2\SCCN2C)s/c1=C/c1sc2ccc3ccccc3c2[n+]1CC	38146364	GWPCWUNLMHYOOF-XTQSDGFTSA-N	454.666	3.178	0	1	JGAF	
Cc1ccc(Cn2cc(CN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)cc1	64416738	JNZAHMOYECHRAS-VWLOTQADSA-N	479.535	3.057	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)NCC(=O)NC3CCN(Cc4ccccc4)CC3)cs2)c1	82084871	DMIQXOPIDLBBCT-UHFFFAOYSA-N	494.617	3.338	0	1	JGAF	
COc1cccc(CCNc2nc(NCCCN3CCN(C)CC3)nc3cc(OC)c(OC)cc23)c1	82128351	BAASHTIQYLRUJS-UHFFFAOYSA-N	494.640	3.360	0	1	JGAF	
O=C(CCc1cccnc1)Nc1c2n(c(=O)n(Cc3ccsc3)c1=O)C[C@H](Cc1ccccc1)N2	82205433	FEVDHZCJOWZWQR-NRFANRHFSA-N	487.585	3.123	0	1	JGAF	
COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3CO)CC2)ccc1Cl	95580909	VKZVZRUJYXLBOI-UHFFFAOYSA-N	467.275	3.058	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(C)=O)[C@H](C)CO2	95687578	ZJIVHRAPWDFJSP-GAKIBJFNSA-N	497.592	3.300	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C	95688012	HHBCSEORFJFTKF-IUKKYPGJSA-N	460.619	3.433	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1OC)CC31CN(C(=O)C2CC2)C1	95793734	JANUJIMSTSMQLQ-HSZRJFAPSA-N	475.589	3.235	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@@H]1O2)NC1CCCC1	95902108	GFIPGJIGSRXJBU-YCYVKTGYSA-N	457.571	3.148	0	1	JGAF	
O=C(Nc1cccc(F)c1)N[C@H]1CC[C@H](CCn2cc(Cc3ccccc3)nn2)O[C@H]1CO	95906370	AQPUZBJJAOCEFA-VJBWXMMDSA-N	453.518	3.128	0	1	JGAF	
CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2cccc(N(C)C)c2)CC1	96938558	UNFJJQFULVILRI-UHFFFAOYSA-N	454.569	3.221	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3S(=O)(=O)c1ccc(C)cc1	100406085	HONZOYANONDYOS-VIZSFHNOSA-N	456.564	3.064	0	1	JGAF	
COC(=O)C[C@H]1C(C)(C)C(=O)[C@H]2C[C@@H]3[C@@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C[C@@]34O)[C@@]1(C)C2=O	100406238	DHOGMVZKDSCUKA-MVIQSRGLSA-N	486.561	3.415	0	1	JGAF	biogenic,in-vitro
CNc1nc2ccc(F)cc2n1-c1nc(N2CCOC[C@H]2C)cc(C(C)(C)[S@](C)(=N)=O)n1	100630902	PSIPSQLSHTYKJT-RZQXLCLMSA-N	461.567	3.133	0	1	JGAF	
COC(=O)c1cccc(CN2C(=O)N(c3cnn(Cc4c(C)noc4C)c3)C(=O)C2(C)C)c1	116673826	QBDFDHXAPWUPIP-UHFFFAOYSA-N	451.483	3.070	0	1	JGAF	
NC(=O)n1cc(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2ccccc21	148171255	DRBINWXQKSMLPH-XMCHAPAWSA-N	468.916	3.209	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2CCS[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccccc21	148272775	SYOZKYLQGWJZDX-IBGZPJMESA-N	457.943	3.445	0	1	JGAF	
Cc1cc(=O)oc2cc(OCc3cn(CCCCN4C(=O)c5ccccc5C4=O)nn3)ccc12	169311504	MFSLYNNGRKTUAO-UHFFFAOYSA-N	458.474	3.348	0	1	JGAF	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4CC[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1	194943086	ZEIXKQRXYSHDPA-PUZWZNABSA-N	488.554	3.446	0	1	JGAF	
C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(CN2CCN(C)C(C)(C)C2)c(F)c1	221662791	BUVUVNWDUKCPLA-CSODHUTKSA-N	486.592	3.021	0	1	JGAF	
Cc1nnc2c3ccccc3c(N3CCN(CC(=O)Nc4cccc(C(F)(F)F)c4)CC3)nn12	299827718	QUKFYLCKWJBXTR-UHFFFAOYSA-N	469.471	3.365	0	1	JGAF	
C[C@H](CC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	299832330	UTTMPNQHQIRCGZ-ZQMFMVRBSA-N	485.687	3.007	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)c1	586931254	ZKCJOBSXEDPXJT-UHFFFAOYSA-N	492.623	3.497	0	1	JGAF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C(F)(F)F)cnc2[nH]1	586938100	UQNFVXXRJQFQLZ-CYBMUJFWSA-N	496.920	3.084	0	1	JGAF	
CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccnc(N)c5[nH]4)c3c2)cc1	586952965	LELAIUJIWCSAQY-UHFFFAOYSA-N	476.518	3.660	0	1	JGAF	
COC(=O)[C@@H]1C[C@]2(CCN1C(=O)OCc1ccccc1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587435486	HZJWAHZTMIYMNK-WYEJZRMESA-N	451.475	3.156	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2cn(C)c3ccccc23)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962975044	XHJFKAPLIQEEBH-HJPURHCSSA-N	476.863	3.085	0	1	JGAF	
COc1ccc(S(=O)(=O)Nc2ccccc2[C@@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1	963472062	OVPYMVIMYKIFQJ-SQJMNOBHSA-N	482.558	3.372	0	1	JGAF	
O=C(CNC(=O)c1cnc2[nH]cc(C(=O)c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12	1772639081	CUJWXEHQMIAQSX-UHFFFAOYSA-N	465.513	3.364	0	1	JGAF	
N=c1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)[nH]c(=Nc2cn[nH]c2)[nH]1	1857644006	NJGDFGACAXOPEH-UHFFFAOYSA-N	483.507	3.258	0	1	JGAF	
CC[C@H]1Cc2cc(OCc3ccccc3)c(OC)cc2-c2cc(=O)c(C(=O)NS(C)(=O)=O)cn21	1857652715	GBLRKIJYJPRMPG-SFHVURJKSA-N	482.558	3.300	0	1	JGAF	
CCC(=O)O[C@H]1[C@@H]2C=C(C)[C@H](OC(C)=O)CC(=O)C(C)(C)C=C[C@@H](C)[C@@H](O)[C@@]2(O)C[C@H]1C	2356329636	IWDCEGRARWUNHH-VQNFFHPUSA-N	450.572	3.126	0	1	JGAF	
CC(C=CC=CC=CC=C(C)C(=O)N[C@H](CC(N)=O)C(=O)O)=C[C@H]1N=C(C=Cc2ccc[nH]2)O[C@@H]1C	2356691124	YCNMXONAOSPSEX-YMPZKCBVSA-N	492.576	3.220	0	1	JGAF	
CCOC(=O)C1=CC(=CCn2ccnc2)c2c(cc3c(c2OC)[C@@H]2C=CC[C@](C)(O)[C@H]2O3)O1	2356738804	BOGFXRPHPGLQOJ-KXXXHFJOSA-N	450.491	3.370	0	1	JGAF	
COc1cc(C2=Nc3c(c(C)nn3-c3ccccc3)[P@@](=O)(N3CCOCC3)O2)cc(OC)c1OC	3182795	MNTUYCXCFPWCSA-DHUJRADRSA-N	498.476	3.466	0	1	JGAF	
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O[C@H](CO)[C@@H](O)c1ccc(O)cc1	13308486	XWGDMVNWFZRSNF-NOZRDPDXSA-N	496.468	3.067	0	1	JGAF	biogenic
N=C(N)SCCCOc1oc(=O)c2cc(NC(=O)[C@@H](N)Cc3ccccc3)ccc2c1Cl	28759486	JGBRGVRKCCBMQM-KRWDZBQOSA-N	474.970	3.350	0	1	JGAF	
O=C(COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1)N1Cc2ccccc2C1	29469368	ZMNOEULDIBOSPZ-HSZRJFAPSA-N	462.546	3.016	0	1	JGAF	
CC1(C)CN(C(=O)[C@H]2CCC[C@H]2NC(=O)c2cccc(C(N)=O)c2)CC[C@]1(O)c1ccc(Cl)cc1	43202740	UCHRUAZFWFXKGC-XXAUWVGASA-N	498.023	3.484	0	1	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(F)cc2)O1)NCc1ccccc1Cl	95598990	XAUNYBFVYROVKE-SGKWCMOWSA-N	476.976	3.295	0	1	JGAF	
CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H]1C	95686899	AYLDANDZXGWMOU-PNCHPQGNSA-N	488.629	3.351	0	1	JGAF	
COc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN[C@@H](C)CO2	95691012	DUFFUDYVDPDMOF-HKARXFIJSA-N	470.570	3.433	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2ccncc2)C[C@H]1C	95692350	RHXUULWZVSTJED-HHJKRLRDSA-N	480.609	3.436	0	1	JGAF	
CCC(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)NCc3ccc(Oc4ccccc4)cc3)CC[C@H]21	95886928	KQYBQJLCTNVZAB-KTJVCJKDSA-N	482.577	3.031	0	1	JGAF	
CCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@H]2[C@H](CO)O1	95899846	HBXIWMAFECUACR-HJBWUJCXSA-N	469.538	3.250	0	1	JGAF	
CO[C@@H]1C(=O)Nc2ccc(/C=C/[C@@]3(C)CC[C@H](C(C)(C)O)O3)c(O)c2[C@@]1(O)c1ccccc1	96933100	CUQIZNHWRUCSHA-ZGJPEJMKSA-N	453.535	3.317	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1cccnc1)C[C@H](C)[C@H](OC)CN(C)C2=O	100206850	IERCBNABLGDWRK-XLNZFTOWSA-N	496.608	3.467	0	1	JGAF	
Cc1nnc(C)n1[C@@H]1C[C@@H]2CN(CC[C@H](NC(=O)[C@@H]3CCOC3)c3cccc(F)c3)C[C@@H]2C1	101330434	FPQLFTVJQPJHLM-CMOSFIGNSA-N	455.578	3.201	0	1	JGAF	
NC(=O)[C@@]12CC3C[C@@H](C1)[C@H](OC(=O)N1CC[C@@H](Nc4cc(C(F)(F)F)ccn4)C1)[C@H](C3)C2	101371286	URHJIWIOXIKZOG-CREOVSTNSA-N	452.477	3.403	0	1	JGAF	
O=C(NC[C@@H](C(=O)NO)N1CCCCC1)c1ccc(OCc2ccnc(-c3ccccc3)c2)cc1	116372152	HMKOPGQRIXEHTH-VWLOTQADSA-N	474.561	3.417	0	1	JGAF	
CCCONC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1	117714673	DAWIAQHIVXDGJS-DEOSSOPVSA-N	497.555	3.302	0	1	JGAF	
C[C@@H]1CN(CC2(c3cccnc3)CC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1	145619086	YYJQXYCFCBXRDT-DYESRHJHSA-N	483.556	3.278	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2N)c1N1CC[C@@H](N)CC(F)(F)C1	169699347	SGYMWLMPBXCOJJ-LLVKDONJSA-N	465.505	3.080	0	1	JGAF	
Cc1nc(OCC(F)(F)F)cnc1C(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1	226073267	XYBCEBFUBZYFCK-SZZPBAKOSA-N	489.376	3.311	0	1	JGAF	
C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C/CC/C=C\C=C\[C@@H]1C	263620869	OYOKHBHOTQDIPM-UGGBQLGDSA-N	457.567	3.342	0	1	JGAF	in-vitro
O=S(=O)(CCCN1CCN(c2ccccc2)CC1)NCCNc1cccc2ccccc12	299823782	VAOHZCLCGMZSBZ-UHFFFAOYSA-N	452.624	3.383	0	1	JGAF	
O=C1COc2cc(Br)ccc2N1CCc1nc2cc(Br)ncc2[nH]1	586999749	HPFZFUNZKHDQTL-UHFFFAOYSA-N	452.106	3.451	0	1	JGAF	
CCOC(=O)C1=CN(C2CC2)C(=O)C[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587333854	CXTKGGCQRVNKAX-RCZVLFRGSA-N	451.450	3.471	0	1	JGAF	
COC(=O)[C@]1(c2nc(N)sc2Br)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587613791	QEOWPNCTHUDFSP-BUXKBTBVSA-N	477.292	3.224	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2cn(C)c3ccccc23)c2cc(OC)c(OC)cc2C[C@@H](C)N1C	962558036	AINUTRKCKQWBRD-DXPJPUQTSA-N	450.535	3.448	0	1	JGAF	
CCCCCC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](OC(=O)CCCCC)[C@@H]1OC(=O)CCCCC	2356389760	GWRLDSTZVHOXAA-PFHNCQMRSA-N	474.591	3.172	0	1	JGAF	
CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@@H](O)C[C@@H](C)[C@]13C[C@H](C[C@H]2OC(=O)c1ccccc1)C(C)(C)O3	2356535531	CEMBNJZUXWTPEZ-XJLFNZLKSA-N	474.550	3.052	0	1	JGAF	
CCC[C@](C)(O)[C@H]1C[C@@]23C=C[C@@]1(OC)[C@@H]1Oc4c(OC(C)=O)ccc5c4[C@@]12CCN(C)[C@H]3C5	2356631692	LFYBMMHFJIAKFE-FKEOKZSNSA-N	453.579	3.383	0	1	JGAF	
CN(C)c1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@@H]4CNS(=O)(=O)c3ccccc3)n(C)n2)cc1	2356866203	WEIKXSGACBJSHF-BGWNEDDSSA-N	479.650	3.309	0	1	JGAF	
Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)C2(c3ccc(Cl)cc3)CC2)c1	61897364	HDILGCZHXIELKQ-OAQYLSRUSA-N	464.946	3.315	0	3	JGAF	
Cc1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(Cl)cc2Cl)cc1	61927230	VOWAMZOFQRGAGC-HXUWFJFHSA-N	455.363	3.340	0	3	JGAF	
CCOC(=O)C1=C(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)Nc2ccccc2N=C1CC	9562949	JMJUAIHYDLHIPT-UHFFFAOYSA-N	470.551	3.050	0	1	JGAF	
COc1ccc(Cl)cc1N1CCN(CCn2nc(-c3ccccc3)c(C(C)=O)c(N)c2=O)CC1	13558469	QLVLNPOYNKFQIN-UHFFFAOYSA-N	481.984	3.179	0	1	JGAF	
NCC1CCC(NC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)CC1	13588641	LUBQEJPIFDGWBL-LRARRHDQSA-N	476.621	3.098	0	1	JGAF	
O=C(c1ccc(Br)nc1NS(=O)(=O)c1cccc2nccnc12)N1CCCCC1	40617181	SZZYMPZMDRABSX-UHFFFAOYSA-N	476.356	3.214	0	1	JGAF	
CN(c1ccc(Cl)cc1)c1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O	40640234	ZXTYZHQDPNUIHQ-UHFFFAOYSA-N	471.944	3.207	0	1	JGAF	
COc1cc(C2CC2)c2c(=O)oc(-c3cccnc3N3CCN(C4CCN(C)CC4)CC3)nc2c1	42989812	QYOQPXSPQKIITP-UHFFFAOYSA-N	475.593	3.352	0	1	JGAF	
O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)COc1cccc2ccccc12	58581101	IUPLKIGJGSNGBY-FQEVSTJZSA-N	465.458	3.101	0	1	JGAF	
CCN(CC)CCCNc1nc(N2CC[C@H](NC(=O)c3ccoc3)C2)nc2cc(OC)c(OC)cc12	82119103	AGGPDJYCSHWHNP-IBGZPJMESA-N	496.612	3.393	0	1	JGAF	
C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2	82181203	DKEWEHNZAMUTQM-OFNKIYASSA-N	470.658	3.495	0	1	JGAF	
CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3nc(-c4ccsc4)[nH]c23)cc1	84651898	WYQFGFSCDJKYOY-UHFFFAOYSA-N	455.565	3.421	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)CC1CC1)[C@@H](C)CO2	95687850	SJRODTJZHRRMAR-HYFFOGBASA-N	459.587	3.168	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1cccc(C(=O)O)c1)O2	95735514	FNIHZEFWPVWWQI-XMFWOJDZSA-N	467.566	3.165	0	1	JGAF	
COc1cc2c(cc1OC)CN(C(=O)CSc1nc3nncc-3c(O)n1-c1ccccc1)CC2	101261980	RQOMYKCMCZMPFT-UHFFFAOYSA-N	477.546	3.167	0	1	JGAF	
CCOC(=O)[C@@H](CC(C)C)N1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1	169305892	XVJHIOSDTXBIKM-QGZVFWFLSA-N	453.971	3.185	0	1	JGAF	
O=C(/C=C/Cc1ccccc1)N[C@@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	169693005	KEYYWKJLTWUQSG-COQQMVMBSA-N	486.612	3.240	0	1	JGAF	
O=C(O)CCc1ccccc1C[C@@H]1[C@H](c2nc(C(=O)NCCCCCO)co2)[C@H]2CC[C@H]1O2	194954113	APMBRCHHELJNLE-NQAVQENRSA-N	456.539	3.088	0	1	JGAF	
Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCN2CCNCC2)cc1Cl	199936859	YMLFRSAHQNBEFS-UHFFFAOYSA-N	474.458	3.007	0	1	JGAF	
O=C1[C@H]2[C@H]3C(c4ccc(O)cc4)=C(c4ccc(O)cc4)[C@@H]([C@H]2C(=O)N1c1ccccc1)[S@]3=O	254073972	ATNIZSILVRCDMK-LKWPYDORSA-N	457.507	3.328	0	1	JGAF	
COC(=O)c1ccc2nc([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)[nH]c2c1	586953285	RHKSPFUZSRFHRE-IBGZPJMESA-N	488.566	3.202	0	1	JGAF	
C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cccnc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1	587176742	FIUVZLLEHMBTPS-TXEJJXNPSA-N	465.508	3.322	0	1	JGAF	
COc1cc2c3c(c1)O[C@@H](c1c(C)nn([C@H]4CCS(=O)(=O)C4)c1N1CCCCC1)[C@@H](C2)C3=O	587453572	TYWBYZIQDXWASQ-TXBYWVTISA-N	471.579	3.039	0	1	JGAF	
CC[C@@H]1CCN(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1	653848284	GUCPBGASWKRQJD-DVECYGJZSA-N	484.591	3.174	0	1	JGAF	
CN(Cc1ccc(C(F)(F)F)nc1)c1cc(C(=O)Nc2ccc(N3CCOCC3)cn2)ncn1	1772574163	LLGQZTKSWDGRDX-UHFFFAOYSA-N	473.459	3.011	0	1	JGAF	
O[C@@H]1CC[C@@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)O[C@H]1CNCc1ccccc1F	2356291583	YHIQKBRSVNVNGM-VCTRFXNDSA-N	494.611	3.377	0	1	JGAF	
CC(=O)O[C@@H]1CC[C@H](C)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccccc4)[C@]12CO)[C@H]3OC(C)=O	2356454513	ODHUPEOSJSURJK-YQSIMIJPSA-N	474.550	3.052	0	1	JGAF	
CC(=CCC[C@H](O)CCCC1=CC(=O)N(CC(=O)O)C1)CCC[C@H](C)C[C@@]1(O)C=C(C)C(=O)O1	2356794226	LBJKMRXSDVCSGR-NHZRIVAWSA-N	477.598	3.486	0	1	JGAF	
CN(C)c1ccc(NC(=S)N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3Nc2nccc(-c3cccs3)n2)cc1	2356841753	MHHYKOVNPCVGRV-UKAVVXHISA-N	482.635	3.204	0	1	JGAF	
Cc1cc(C)cc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)c1	6577831	UUMCKTHSXIEKMU-UHFFFAOYSA-N	482.606	3.452	0	3	JGAF	
CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3cc(F)c(F)cc3NC(=O)[C@@]12C	36387217	KLTSIAQFEFCBTE-VGXCQOEWSA-N	472.444	3.069	0	3	JGAF	
COC(=O)[C@H]1C[C@@]2(n3ccc4ccccc43)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@H]2N1	203471037	VCENZVWQLDKRBW-LPPUWEFUSA-N	473.554	3.455	0	3	JGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	767164	AOCNUZBLBYXUNY-ZNLUXHQJSA-N	486.366	3.287	0	1	JGAF	
COc1cccc(N(CC(=O)N(C)c2ccccc2)C(=O)CNC(=O)Nc2cccc(C(=O)O)c2)c1	3801728	FMSBMHIVXPONQB-UHFFFAOYSA-N	490.516	3.211	0	1	JGAF	
COc1ccc(N2C(=O)CC[C@H](C(=O)NCCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	20113697	LZBFFLFWGUOAEY-UKILVPOCSA-N	469.557	3.157	0	1	JGAF	
COc1cc2c(cc1OC)CN(C(=O)[C@H]1CCCN(CCCOc3ccc4c(c3)OCO4)C1)CC2	26818494	MMVPKDPPMUAQKB-FQEVSTJZSA-N	482.577	3.498	0	1	JGAF	
N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=S)NC2CCCC2)cc1	28021281	UGYDNPVAOQSBPS-UHFFFAOYSA-N	477.700	3.210	0	1	JGAF	
COc1cc2c(cc1OC)CN(c1c(F)cc3c(=O)c(C(=O)O)cn4c3c1OC[C@H]4C)CC2	29127027	GHBOMYUKIZRYPX-GFCCVEGCSA-N	454.454	3.372	0	1	JGAF	
Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NC[C@H](O)c3cccs3)nn2)CC1	45351334	DXJDBXBFXWUNBP-FQEVSTJZSA-N	450.564	3.409	0	1	JGAF	
CCC(=O)c1c(Cl)n([C@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12	49021512	KZBMVJJJERBARY-IIVZCXTMSA-N	450.702	3.377	0	1	JGAF	
O=C(c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O)N1C[C@H]2CNC[C@@H]2C1	59111236	LOKRPLAURQNSFQ-NHCUHLMSSA-N	477.653	3.438	0	1	JGAF	
Nn1c(CCCCN2CCN(c3nc4ccccc4c4c3CCC4)CC2)nc2c(c1=O)CCCC2	59854290	VTHVGLORMDHGGF-UHFFFAOYSA-N	472.637	3.018	0	1	JGAF	
COc1cc(-c2nc(NCc3ccc(C)o3)ncc2C(=O)N2CCOCC2)cc(OC)c1OC	82143306	XLCCFCSHSVSPIH-UHFFFAOYSA-N	468.510	3.155	0	1	JGAF	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](C)CO	82208330	PIOILYPCMXZZRQ-HSQYWUDLSA-N	469.582	3.327	0	1	JGAF	
O=C1C(=O)N(c2cccc(I)c2)CCN1Cc1ccc(F)cc1Cl	95566082	NNNVTVNNGZULBO-UHFFFAOYSA-N	458.658	3.459	0	1	JGAF	
CCc1[nH]c2nc(Sc3ccc4[nH]cc(C(=O)O)c(=O)c4c3)nc(N3CC[C@@H](N)C3)c2c1Cl	95587194	RFTPRLBFEIWFGI-SNVBAGLBSA-N	484.969	3.402	0	1	JGAF	
Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@@H](NC(=O)Nc2cccc(Cl)c2)[C@H](CO)O1	95675478	LEANCKNBHBEQEG-KSZLIROESA-N	465.938	3.187	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@@H](C)N(C)C[C@H]1C	95688150	GQIOCIZGVGBONP-PWHSHALESA-N	489.638	3.232	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@H]1CN(C)Cc1ccc(F)cc1	95867155	NIPHEDWMGMRCQW-XFAGBWLFSA-N	479.556	3.030	0	1	JGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1)N1CCCCC1	95884983	CGUGVMTWEUWYIJ-YAOOYPAMSA-N	479.621	3.261	0	1	JGAF	
C[C@@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)c1ccccc1	95886019	GJTYTIMKVRFBBJ-RNBKDOAQSA-N	485.556	3.234	0	1	JGAF	
O=C(Nc1cccc(F)c1)N[C@H]1CC[C@@H](CCn2cc(Cc3ccccc3)nn2)O[C@H]1CO	95906366	AQPUZBJJAOCEFA-VABKMULXSA-N	453.518	3.128	0	1	JGAF	
CC(=O)O[C@H]1OC(=O)C=C1[C@@H](O)C[C@@H]1[C@@](O)(CO)CC[C@@H]2[C@@]1(C)CC[C@@H]1C(C)(C)CCC[C@@]21C	100784081	QNZZHRCSGTYEAW-MQTJKGEESA-N	478.626	3.492	0	1	JGAF	endogenous,in-man
CNC(=O)Nc1ccc(-c2nc(N3C[C@H]4CC[C@H](C3)O4)c3cnn(C4CCC(=O)CC4)c3n2)cc1	101313207	WRCVEGVPVQBJJW-WOJBJXKFSA-N	475.553	3.296	0	1	JGAF	
NC(=O)C12CC3C[C@H](C1)C(OC(=O)N1CC[C@H](Nc4ccc(C(F)(F)F)cn4)C1)[C@H](C3)C2	101371345	MREFPLHQTKDQLT-AOJHRNJFSA-N	452.477	3.403	0	1	JGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2C[C@@H]3CC[C@H](C2)N3C(=O)C2CCCC2)C1	118800279	PRBOJCGIQKNJGO-CBQGHPETSA-N	484.608	3.458	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21	148384563	BOUWILWEXWTKKH-SGTLLEGYSA-N	490.442	3.039	0	1	JGAF	
Cc1ccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2nc(-c3cnn(C)c3)cs2)cc1	169305108	XGRLZSOFMFKQNT-UHFFFAOYSA-N	454.537	3.300	0	1	JGAF	
COc1ccc(OC)c([C@@H]2[C@@H](C(=O)Nc3ccccc3OC)C(C)=Nc3nc(CCCO)nn32)c1	169689056	FXENSOQEMAONHR-XZOQPEGZSA-N	479.537	3.179	0	1	JGAF	
O=C1N=Nc2nc(CN3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)nc3cccc1c23	169710176	SFTZOFTVUMLCKD-UHFFFAOYSA-N	490.467	3.393	0	1	JGAF	
O=C(O)c1cc(F)ccc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(c23)C1=O	299830623	OLNHPZQHEJGYNC-UHFFFAOYSA-N	470.478	3.032	0	1	JGAF	
COc1ccc2c(c1)CC[C@@H]1C(NC(=O)N[C@@H](Cc3ccccc3)C(=O)O)=C(C(=O)O)S[C@@H]21	299858690	GQBBINCLLKVUPP-HBFSDRIKSA-N	468.531	3.337	0	1	JGAF	
CC1=C(c2ccc3nc([C@@H](N)Cc4ccc(I)cc4)[nH]c3c2)NNC(=O)C1	587185965	PTRCQLLWKDMFKQ-HNNXBMFYSA-N	473.318	3.166	0	1	JGAF	
COC1=COC(CSc2nnnn2-c2ccccc2)=C[C@]12CC(=O)c1cc(C)cc(N)c1O2	587409134	KMDGQUWXSLBOEL-QHCPKHFHSA-N	463.519	3.451	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(O)nc(=O)n(CCc3ccccc3)c2N)N1	587762359	XXQPUURBZFSWLX-HXPMCKFVSA-N	473.346	3.299	0	1	JGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@H]1c1cc(C)ccc1C	961780088	DAOAZGXLKKEPKO-GMQQYTKMSA-N	485.584	3.084	0	1	JGAF	
COc1ccc2c(c1OC)[C@](CCN1C(=O)c3ccccc3C1=O)(CC(C)=O)N(C)[C@H](C)C2	962576345	WTICIWHXMXPFHB-DXPJPUQTSA-N	450.535	3.441	0	1	JGAF	
Cc1c(I)cnn1C[C@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962693835	GRYSIAPUECTIIC-HOCLYGCPSA-N	497.230	3.468	0	1	JGAF	
COC[C@@H]1OC[C@]2(C)[C@H](CC[C@]3(C)[C@H](CC(=O)NCc4ccccc4OC)[C@H](O)CC[C@@H]32)O1	2356315318	NDYNZJFZILADOQ-ZEYYFSSMSA-N	461.599	3.283	0	1	JGAF	
CCNC[C@](O)(CCCCC[C@@H]1CC[C@H]([C@@H]2CC[C@H](O)[C@H](C)N2)C[C@@H]1CCCO)CC(=O)O	2356322101	WROIYCAGIQUBNC-XIMWKXOMSA-N	470.695	3.059	0	1	JGAF	
C[C@H](CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)C(=O)O	2356520215	FBWIHYMJXKTMIF-XAENCUSBSA-N	466.659	3.446	0	1	JGAF	
O=C(COC(=O)CNC(=O)c1ccccc1Cl)Nc1ncc(C(F)(F)F)cc1Cl	3312026	VLHRPBVDSZEFOP-UHFFFAOYSA-N	450.200	3.319	0	3	JGAF	aggregator
CCO[C@H]1OC(C(=O)N2CCN(C)CC2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO	13634904	IJZBNEAJHGLNJJ-IPJJNNNSSA-N	456.505	3.228	0	3	JGAF	
O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1c2ccccc2OCC(=O)N1Cc1ccc2c(c1)OCO2	169304447	HAUOAIXKLXFZRG-VWLOTQADSA-N	474.469	3.288	0	3	JGAF	
O=C(NCCOCCO)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F	4205729	GFECOISYMCGVKA-MJGOQNOKSA-N	485.737	3.459	0	1	JGAF	
CN(C)CCN1C(=O)c2cccc3cc(NC(=O)NC(=O)C(Cl)(Cl)Cl)cc(c23)C1=O	28712243	BZXLHTMMVVPPAF-UHFFFAOYSA-N	471.728	3.016	0	1	JGAF	
CCN([C@@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)cn2)C1)S(=O)(=O)c1cn(C)cn1	28816006	IBJLZYJYUAAMNF-XMMPIXPASA-N	490.633	3.463	0	1	JGAF	
Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)ncnc12	29126847	IBFNFMRLJWZZFU-HNNXBMFYSA-N	466.032	3.460	0	1	JGAF	
COc1cc(F)c2nccc([C@@H](O)CN3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2c1	45302396	SQEUFPGYSGIFHX-NRFANRHFSA-N	497.596	3.109	0	1	JGAF	
COc1cc(N[C@@H](C)CCCN2C(=O)CN(C(=O)[C@H](N)CCSC)C2(C)C)c2ncccc2c1	45319439	FKPNICCVGFGENE-FXAWDEMLSA-N	487.670	3.311	0	1	JGAF	
CC(C)N(Cc1cn(C2CCCCC2)nn1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	64510522	RFCFOPBRFDHXMO-HSZRJFAPSA-N	459.545	3.451	0	1	JGAF	
Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@H](N)CC3)cn1	68245452	IZVQIBQFDXNXHX-XZOQPEGZSA-N	475.014	3.031	0	1	JGAF	
O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl)N1CCNCC1	72123469	VMDNBFPBHCDQLP-UHFFFAOYSA-N	462.945	3.439	0	1	JGAF	
COc1ccccc1CCNc1nc(N2CCC[C@@H](C(N)=O)C2)nc2cc(OC)c(OC)cc12	82127797	MQGNRKSWLUVXPF-QGZVFWFLSA-N	465.554	3.012	0	1	JGAF	
C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c(C(F)(F)F)c1	84741734	KDSOLMQUXOVVMH-UHFFFAOYSA-N	497.495	3.473	0	1	JGAF	
CC[C@H]1CCC[C@@H](CC)C(=O)NCCC[C@@H](CC)[C@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](N)[C@@H]2O)CC1	85598458	RSMFLBIGOXZFRL-WXAFVLOXSA-N	456.668	3.105	0	1	JGAF	
Cc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)C1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95729998	AEBIAWZHDKLWPF-XLNZFTOWSA-N	486.634	3.299	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccccn1)CC31CN(C(=O)C2CCCCC2)C1	95796057	PVTDWKLOPSZUEI-QHCPKHFHSA-N	488.588	3.421	0	1	JGAF	
O=C(NC1CCCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]2N1CCc1ccccc1	95880352	YOSYTXCZASMILV-KWNVVKLJSA-N	498.627	3.175	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]1CO2	95888142	LPIZBVBGNXMKFZ-UMXIMWEHSA-N	491.588	3.391	0	1	JGAF	
O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCc1cc(F)cc(F)c1	95905172	VYRLSVAEDHJUCK-VAMGGRTRSA-N	499.436	3.496	0	1	JGAF	
Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@@H]1CO	95908108	PLXQZJRBLQQGKU-BMGDILEWSA-N	485.368	3.335	0	1	JGAF	
CN(c1ccc(F)cc1)S(=O)(=O)[C@H](Cc1ccc(NC(=O)C(=O)O)cc1)c1nc2ccccc2[nH]1	96258573	WSWCOBVBPXEGHQ-OAQYLSRUSA-N	496.520	3.475	0	1	JGAF	
COc1ccc(C2(F)CCN(C(=O)c3ccc(C)c(NC(=O)N[C@H]4CCOC4)c3)CC2)nc1	98185856	BLUGHPUKXOWLJS-SFHVURJKSA-N	456.518	3.410	0	1	JGAF	
CC(C)(C)OC(=O)NCc1nc(-c2nc(C(=O)NCCCCCCC(=O)NO)cs2)cs1	147370572	KIQYWHSUQPWDJR-UHFFFAOYSA-N	483.616	3.477	0	1	JGAF	
COc1ccc(-n2nc(C3CCN(C(=O)C4CC4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1	204767715	QKGVXYUBDIYOBK-UHFFFAOYSA-N	485.548	3.292	0	1	JGAF	
CC1(C)C(=O)[C@H]2C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@](C)(C2=O)[C@H]1CC(=O)O	253978867	UKTUQKGXNWDYAI-KVOFRILOSA-N	470.518	3.246	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	299874865	CAUSHHAALRCVCL-JTGWOLRMSA-N	469.626	3.173	0	1	JGAF	
C[C@H]1C[C@]2(CC[C@@H]1O)Cc1ccc(-c3cccnc3)cc1[C@@]21NC(=N)N(Cc2ncccn2)C1=O	473199037	WFLMKRDUHUVWHW-OZVNJHSMSA-N	468.561	3.024	0	1	JGAF	
Cc1nn(-c2cccc(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c2)c(C)c1Cl	587065265	MVCAWUJBVYDIGV-UHFFFAOYSA-N	478.984	3.436	0	1	JGAF	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2c(I)cnc(Cl)c2[nH]1	587230872	JHOKPVNVTSZXOW-NXEZZACHSA-N	462.719	3.252	0	1	JGAF	
Cc1nn(C)c(C)c1[C@@]1(CN2CCOCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587759829	VYOPNHIMUNIKAT-ZSEKCTLFSA-N	451.384	3.049	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccn(Cn2cc(Cl)cn2)n1	587868380	MBKUHENJWCXOIK-UHFFFAOYSA-N	451.796	3.213	0	1	JGAF	
CCOC(=O)C1=C[C@@H](COc2ccc(Cl)cc2[C@@H]2NCCc3c2c(C(C)C)nn3C)ON1	962915342	VJXHRRIIJKESTN-NYHFZMIOSA-N	460.962	3.161	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C3CC3)cn2)C[C@H]1c1ccc(Cl)s1	1772612566	HFJJZTJJBMGMOE-KRWDZBQOSA-N	481.043	3.284	0	1	JGAF	
C[C@H](C(=O)N[C@H](C)CO)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1	1772617311	IJUHNOYWEOAMLO-ZRAXVTTISA-N	475.536	3.374	0	1	JGAF	
Cn1cnc(-c2cnc(N)c(O[C@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)c2)c1	1857755805	BCBOSJKHVGJHKV-LPHOPBHVSA-N	479.434	3.133	0	1	JGAF	
CS(=O)(=O)CCCOc1ccc2c(c1)O[C@@H](COc1ccc(CCC(=O)O)c(F)c1)CC2	1857764536	AWBMZPOCIDXPIX-HXUWFJFHSA-N	466.527	3.429	0	1	JGAF	
COc1cc([C@H]2Oc3ccc(C=CC(=O)NCCc4ccc(O)cc4)cc3O[C@@H]2CO)ccc1O	2356429392	SUSRJKSSWXDFKP-XNMGPUDCSA-N	477.513	3.352	0	1	JGAF	
CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccccc3OC)[C@H](O)CC[C@H]2[C@@]1(C)CO	2356640332	XWWIGRASTHLSEL-QXVXGXGESA-N	490.641	3.392	0	1	JGAF	
O=C(NCC[C@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1)C(F)(F)F	12472570	BTPIGEDPJWSVQM-JTQLQIEISA-N	457.685	3.018	0	3	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)N[C@@H](C)CN(C)C	4296686	RKJWMVULXSMRBD-DQLWACAZSA-N	455.555	3.261	0	1	JGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)F)C(C)(C)c1ccccc1	28370085	OJWLSEJCTMKVJU-FJMJDJKQSA-N	477.621	3.299	0	1	JGAF	
COC(=O)[C@H](CCCCNC(=O)Nc1cc(F)ccc1F)NS(=O)(=O)c1ccc(C)cc1	29060306	HDYWRMQGECUZRJ-SFHVURJKSA-N	469.510	3.085	0	1	JGAF	
CC(C)/C=C/C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C	32302241	JATPORNSZHDYDX-IVMUYMPISA-N	455.599	3.418	0	1	JGAF	biogenic,in-vitro
C#CCOC(=O)/N=c1/[nH]c2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1	34631233	YOESWAGAIFDFHR-SANMLTNESA-N	452.470	3.016	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O	82196539	GJRCYEALCZEIKO-YJMBLLCNSA-N	469.607	3.023	0	1	JGAF	
O=C(C[C@H]1C=C[C@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95675305	UFNCHKMEJBOGRV-ZNZIZOMTSA-N	477.605	3.359	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2ccncc2)C[C@@H]1C	95689270	BIISFJSDUGYLNA-LLJLJFOGSA-N	454.571	3.046	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CC3)CC[C@@H]21	95893128	OPKRVFTXMKZUJR-IEIRFRATSA-N	484.597	3.048	0	1	JGAF	
O=C(NCC[C@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccc(F)cc1	95904631	SMCSLAAODNPEPX-POAQFYNOSA-N	466.460	3.346	0	1	JGAF	
OC[C@H]1O[C@@H](c2cccc(Cc3cc4cccccc-4c3Cc3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	96272002	UNIHNHSXYCGDHY-RLXMVLCYSA-N	470.565	3.488	0	1	JGAF	
COc1ccc2c(c1)c(CC(=O)OCCN1CCNCC1)c(C)n2C(=O)c1ccc(Cl)cc1	103200570	UVKWIQXKPRPBHT-UHFFFAOYSA-N	469.969	3.291	0	1	JGAF	
O=C(Nc1ccc2c(c1)NC(=O)N(CCO)C2)N[C@@H]1CC(CF)(CF)Oc2cc(F)ccc21	144276555	VQHXTUFYUWSACV-GOSISDBHSA-N	464.444	3.489	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1CC[C@H](N)C[C@@](C)(O)C1	169699512	CATWESQSWJEUNP-IBILFNBTSA-N	476.553	3.392	0	1	JGAF	
O=C(O)CCCCCCCOc1ccc(NC(=O)[C@H]2C(=O)N[C@@H](c3ccccc3)C2=O)cc1	169717320	JRZATXRHPZLNKC-VXKWHMMOSA-N	452.507	3.486	0	1	JGAF	
CN1C(N)=N[C@](C)(c2sc(-c3nnc(C4Cc5ccccc5C4)o3)cc2Cl)CS1(=O)=O	209022071	CEBLWZGJDSRVFB-FQEVSTJZSA-N	477.999	3.139	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCO[C@@H](C(F)(F)F)C4)ncc3F)C2)cc1	261126375	KGQOTLNBWGOYAD-BOUXLOLZSA-N	497.493	3.238	0	1	JGAF	
O=C(C[S@](=O)Cn1cc(Cl)cn1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587657705	FJUPRJVPUCYFIL-HKBQPEDESA-N	462.865	3.238	0	1	JGAF	
CC(C)N1CCN(CCNC2CCN(c3cccc([C@H]4NC(=O)c5ccccc5N4)c3)CC2)CC1	618009576	ZUWNWRZSZNKAPC-HHHXNRCGSA-N	476.669	3.125	0	1	JGAF	
CCOC(=O)[C@H](C(C)=O)[C@@]1(c2ccccc2NC(C)=O)NCCc2cnc3c(OC)cccc3c21	963049984	XOJAOIYSXSNFPG-WNCULLNHSA-N	475.545	3.359	0	1	JGAF	
COc1cccc2c1N(C)C=C(C(=O)O)[C@@]21c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963135762	FYGZXFXMUVAQFK-IQMFZBJNSA-N	487.534	3.060	0	1	JGAF	
CCOC(=O)c1ccccc1[C@@]1(C(C)(C)CC)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963210404	ZUYQFQGQAZFZPN-DYLHXGEVSA-N	464.566	3.024	0	1	JGAF	
CC(C)(C)NC(=O)C1CCN(Cc2nccc(NC(=O)c3cccc(C(F)(F)F)n3)n2)CC1	1772649077	QPKVVKCTOBNZLR-UHFFFAOYSA-N	464.492	3.269	0	1	JGAF	
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](n2cc(CNc3cc(F)ccc3OC)nn2)[C@H]1NC(C)=O	1857603665	FHFYSEZPSIBZEM-MDNUFGMLSA-N	489.548	3.072	0	1	JGAF	
Cc1c(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cnn1-c1nc(=O)c2ccc(F)n2[nH]1	1857607586	OFSFKKVNWINCMB-UHFFFAOYSA-N	459.485	3.157	0	1	JGAF	
O=C(Nc1ccc(S(=O)(=O)Oc2ccccc2I)cc1)NC1CC1	1857654910	UUAHFLIAYHBECJ-UHFFFAOYSA-N	458.277	3.343	0	1	JGAF	
CCNC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccc3OC)[C@H](O)[C@@H]2[C@H]1C	2356312156	DGJUTBJABJEMNJ-OBDXKYNTSA-N	459.631	3.459	0	1	JGAF	
c1cc2c(cc1[C@@H]1OC[C@@H]3[C@H](O[C@@H]4OC[C@@H]5[C@H](c6ccc7c(c6)OCO7)OC[C@H]45)OC[C@H]13)OCO2	2356462904	IQECZXIWZWURLO-QAJROYFCSA-N	482.485	3.181	0	1	JGAF	
CC(C)CCCC=CCCCCCCCC(=O)NCCC(=O)N[C@@H]1CNC(=O)N(C)C1=O	2356800193	PUSNSFIJAMTISX-HXUWFJFHSA-N	450.624	3.272	0	1	JGAF	
CC(C)(C(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1	61926740	LIIAGERLJLPYPO-OAQYLSRUSA-N	479.396	3.223	0	3	JGAF	
CC1(C)C(=O)[C@@H]2O[C@@H]2[C@@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321	299872654	UIUKQADPLSFRBN-ALONVPAESA-N	456.535	3.201	0	3	JGAF	in-vitro
CC(=O)N1CCC2(CC1)C[C@@H](NCc1ccccc1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2	777696	AHWCVJUGGASODV-RUZDIDTESA-N	477.605	3.278	0	1	JGAF	
N=C(N)c1ccc(CC(=O)NCCC[C@@H](CC(=O)O)NC(=O)CCC23CC4CC(CC(C4)C2)C3)cc1	3796669	XQUJDYKAECREGU-IVJSWOQWSA-N	496.652	3.366	0	1	JGAF	
CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2Cl)CC1	8673206	IIJODQQUELSNAY-UHFFFAOYSA-N	482.002	3.179	0	1	JGAF	
CC(=O)N1CCc2c(sc(NC(=O)CN3C(=O)CCC3=O)c2-c2nc3ccccc3s2)C1	12378171	IACZCDLJOGJGRS-UHFFFAOYSA-N	468.560	3.017	0	1	JGAF	
O=C(c1ccc(-n2c(=O)c(=O)[nH]c3ccccc32)cc1)N1CCCN(Cc2ccccc2)CC1	13783263	SFBBIZSORCPZLR-UHFFFAOYSA-N	454.530	3.027	0	1	JGAF	
NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-c1csc(-c2ccccc2)n1	68245544	QREPOOCPEWXEBO-IBGZPJMESA-N	456.527	3.268	0	1	JGAF	
CC(C)=CC[C@]12Oc3cc4c(c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12)C[C@@H](O)C(C)(C)O4	71317860	ZLKLBRDQEVVKPJ-UKDVSSAZSA-N	454.475	3.080	0	1	JGAF	in-vitro
COc1cc(NC(C)=O)ccc1-c1nc2c(c(=O)n(C)c(=O)n2C)n1-c1ccc(Cl)c(Cl)c1	72172037	RIKJORQSPHIOJX-UHFFFAOYSA-N	488.331	3.364	0	1	JGAF	
CCOc1ccc(Nc2nc3cc(C(=O)N[C@@H](CC(C)C)C(N)=O)ccc3n2CCCO)cc1	82191227	GKXIYFPEEQYJCP-NRFANRHFSA-N	467.570	3.191	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1ccccc1OC	82213948	MHNANIWYPMHXLE-RZNYBVLVSA-N	452.551	3.473	0	1	JGAF	
CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C	82237210	RBMFGDMINHGQMS-HMFYCAOWSA-N	493.048	3.156	0	1	JGAF	
COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1	95569380	RMESZKBIPOITKH-DSKINZAPSA-N	471.485	3.413	0	1	JGAF	
COCC(=O)N1CC2(CN(Cc3ccccc3Cl)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO	95665082	MEHCWDNVLFYQDT-OAQYLSRUSA-N	469.969	3.106	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)CCN(C)C	95678800	IEBNCDQMHLDDBS-IPVFLDMMSA-N	481.637	3.122	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1)[C@@H](C)CO2	95687669	QAPVFYULWFXMBD-ZYLNGJIFSA-N	483.609	3.278	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@@H](C)NC[C@@H]1C	95688068	VUUSHTJGSOITPE-WJONJSRFSA-N	496.029	3.234	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CC2CC2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O	95701155	KQHBUOPQWHUOND-STSQHVNTSA-N	476.639	3.281	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)Cc1ccccn1	95709249	ASOFPUVKROHGDX-UMEGOILYSA-N	460.578	3.496	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1	95899406	RPGKZODYOKNCEQ-YXOQKGKWSA-N	473.529	3.035	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccncc1	95899507	SPCZIFPZIHTQNA-IFPZXYOKSA-N	488.544	3.427	0	1	JGAF	
O=C(C[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95907328	ODZIZKRXUNFMGF-SMIHKQSGSA-N	452.551	3.134	0	1	JGAF	
CNc1nc2cc(F)ccc2n1-c1nc(N2CCOC[C@H]2C)cc(C(C)(C)[S@](C)(=N)=O)n1	96174418	FGTJUHKILGGMAK-RZQXLCLMSA-N	461.567	3.133	0	1	JGAF	
CC1=C(C)[C@@H]([C@H]2O[C@@]3(O)C[C@@H]4c5c(O)cccc5[C@H](O)C[C@H]4[C@@H]4CC[C@@](O)([C@@H]2C)[C@]43C)OC1=O	141486822	GBALDQDQKBKJBM-GEDBUGPFSA-N	470.562	3.066	0	1	JGAF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)nc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	253639876	WLKXGGQINZZHQK-YZHRWHOESA-N	495.595	3.098	0	1	JGAF	
CNc1sc(C(C)=O)c(N)c1C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1	299829980	NFSBLRCBKYIZRS-UHFFFAOYSA-N	463.541	3.233	0	1	JGAF	
CCOC(=O)COc1cc(-c2nc(OC)[nH]c(=NCCc3ccc(F)cc3)n2)ccc1Cl	473162947	XMKLQCROIZDCRZ-UHFFFAOYSA-N	460.893	3.358	0	1	JGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cccc(C(=O)O)c3[nH]2)cc1	586933593	SQWQNHOOMSJREE-UHFFFAOYSA-N	478.486	3.005	0	1	JGAF	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1	586937039	CMXKUSYFVFLNLU-SSDOTTSWSA-N	452.256	3.117	0	1	JGAF	
O=C1COc2cc(Br)ccc2N1CCc1nc2cncc(Br)c2[nH]1	587000230	ODPIEUMXOGQXEA-UHFFFAOYSA-N	452.106	3.451	0	1	JGAF	
CN(C)C(=O)Oc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCC5)CC2)c1	653852806	FQQRNYQTYDWOME-UHFFFAOYSA-N	491.596	3.046	0	1	JGAF	
Nc1c(Cl)cccc1[C@H]1c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963683409	BAGSZFFKDJAEQJ-FUDKSRODSA-N	465.937	3.125	0	1	JGAF	
COc1ccc([C@]23Cc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1	2356646379	ZXOGYLJOWVWJHM-KYNFNZIBSA-N	476.525	3.253	0	1	JGAF	
C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@H](O)C[C@@]12O	2356690521	AKBDSCBYBRPAMM-IMTNHOOBSA-N	482.595	3.040	0	1	JGAF	
COCc1cn(-c2ccc3c(c2)[C@]2(CC(=O)N(C)[C@H]2c2ccccc2)C(=O)N3CC(C)C)nn1	203470900	IUHWUKLFBSYUFW-AHWVRZQESA-N	459.550	3.258	0	3	JGAF	
O=C([C@H](NS(=O)(=O)c1cccs1)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1	4787704	HIFJVBODYRCWFW-OAQYLSRUSA-N	459.568	3.256	0	1	JGAF	
COc1cccc(-c2c3n(c(=O)n(C[C@@H](N)c4ccccc4)c2=O)[C@@H](c2ccccc2)CO3)c1	28136546	AFMDTFNICURUOZ-DHIUTWEWSA-N	455.514	3.367	0	1	JGAF	
CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCCC1)CC3	82200932	NFUHPIUMNRPSSM-INIZCTEOSA-N	479.581	3.222	0	1	JGAF	
O=C1NC[C@H]2c3c(cccc31)CCN2C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F	95582885	LWIZMEPNSZKHGD-QHCPKHFHSA-N	468.488	3.136	0	1	JGAF	
CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]1C	95687484	JUUMRWFYEIYVNC-GLDPYIMESA-N	475.630	3.268	0	1	JGAF	
CCCNC(=O)N1CC2(CCN(C(=O)c3cccnc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO	95865749	SSSGLOAKKQFUMH-JOCHJYFZSA-N	491.592	3.214	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(C(=O)C2CC2)C[C@@H]1C	95868044	GMSPGMPHRJPROC-MDOVXXIYSA-N	499.530	3.320	0	1	JGAF	
C[C@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)c1ccccc1	95885643	ZKOFYXRBCVEMOR-UZZNCIHVSA-N	467.566	3.095	0	1	JGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)N1CCc2ccccc2C1	95887054	OFDCMTXAJHTHOC-JMQONQOQSA-N	486.559	3.049	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccc(Cl)cc3)O[C@@H]1CO2	95892289	BALJBLZYDGZLCK-KJXAQDMKSA-N	485.968	3.386	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccc1F	95900297	RQLOITHXBXVBKT-SNMOHMLRSA-N	468.525	3.265	0	1	JGAF	
COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCn3cc(-c4ccccc4)nn3)O[C@H]2CO)cc1	95905225	UUZPIDYGQWUWPP-XPNTWCBSSA-N	451.527	3.074	0	1	JGAF	
COc1ccc2cc1-c1cc(ccc1OC)[C@H]1C[C@@H](O)[C@@H](O)[C@@H]3CCC[C@@H](C[C@H](O)CC2)N31	95913408	NHAMBFHTELHJSW-UXHWHIFSSA-N	453.579	3.458	0	1	JGAF	biogenic,in-vitro
Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@@]1(C)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2	101543676	IDOZZJFHEYUHMV-MZTPJYTHSA-N	467.031	3.247	0	1	JGAF	
C[C@@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4cnc5c(cnn5C5CCOCC5)c4)nc3n21	148487141	HHBAYTAFBOSZPX-CQSZACIVSA-N	459.510	3.079	0	1	JGAF	
O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnn(C5CN(CCO)C5)c4)ccn23)c1	169704681	OBTFCCXCVQMOQE-UHFFFAOYSA-N	499.497	3.398	0	1	JGAF	
CC[Si](CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1	170184521	ZKTRDVDQKZGLSJ-HFZDXXHNSA-N	474.714	3.424	0	1	JGAF	
O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCc1cnccn1	206794099	MHEUFHJWNNGDIQ-GOSISDBHSA-N	460.899	3.334	0	1	JGAF	
O=C1C[C@@H](c2ccc(F)cc2)[C@H](COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)CN1	220551921	KPYUGBIVYQHLTI-JSGCOSHPSA-N	498.508	3.055	0	1	JGAF	
O=C(NCc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cn1)c1ccc2nccn2c1	223401879	WRLOTHWSNYSMMX-UHFFFAOYSA-N	476.436	3.391	0	1	JGAF	
C/C=C(/C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2[C@H](OC(=O)/C(C)=C\C)[C@@]2(C)[C@@H](O)C[C@](O)(C(C)C)[C@@H]12	238731121	UOXMDDHNODVBCV-JKPCKHRTSA-N	450.572	3.078	0	1	JGAF	
COC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(N4CCNCC4)c3)c2cn1)c1ccc(F)cc1	261186312	XNTQWDJALITRHN-OAQYLSRUSA-N	490.543	3.078	0	1	JGAF	
CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	299850022	KBDSLGBFQAGHBE-YOVFKTGHSA-N	470.518	3.137	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OC	299876234	FHGAFAUQLGHOGY-ZNEWLNCYSA-N	474.642	3.327	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c2c1	587118445	NDEUBKCTRQNEFP-UHFFFAOYSA-N	466.283	3.034	0	1	JGAF	
CCOC(=O)C1CC(=O)C([C@]2(C3CC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)C(=O)C1	587796987	LIYSYCNJPBEEFJ-NCBYNIMJSA-N	466.347	3.455	0	1	JGAF	
COC(=O)[C@@H]1C[C@]2(CCN1C(=O)OCc1ccccc1)NCC(C)(C)c1cc3c(cc12)OCO3	963392412	ZNHCGDRVOQWVOT-FNZWTVRRSA-N	466.534	3.466	0	1	JGAF	
CSc1ncc([C@@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c(Cl)n1	963664221	FBKGFOAIKXSZPY-UFYCRDLUSA-N	498.992	3.055	0	1	JGAF	
Cc1nn(-c2ccnc(Nc3ccc4[nH]cc(C(=O)C(F)(F)F)c4c3)n2)cc1CN1C[C@H](O)CO1	1772571519	SEMOWYYGGGLRRG-HNNXBMFYSA-N	487.442	3.049	0	1	JGAF	
Cc1nn(C)c(C)c1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)n1	1772611797	AUCQIEVCAUBHOB-OAQYLSRUSA-N	460.513	3.346	0	1	JGAF	
CCS(=O)(=O)c1ccc([C@@H](N)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1	1857599667	FTNNHQLCLIHUGD-OAHLLOKOSA-N	484.418	3.431	0	1	JGAF	
Nc1nc(N2CCSCC2)sc1C(=O)c1cc2cc(Br)ccc2oc1=O	1857632747	LMDYJUGHZCLSOK-UHFFFAOYSA-N	452.355	3.378	0	1	JGAF	
CC(=O)O[C@@H]1c2c3c(cc(O)c2C(=O)O[C@@H]1C)O[C@]1(C)[C@H](O)C[C@@H]2C(C)(C)[C@H](O)C=C[C@@]2(C)[C@H]1C3	2356808319	YQSYDWPHSVDPCZ-YFEVHUKGSA-N	486.561	3.209	0	1	JGAF	
COc1cc(C=C(C(=O)O)C(=Cc2cc(OC)c(OC)c(OC)c2)C(=O)O)cc(OC)c1OC	2356870841	XVERYTIQHRIOOP-UHFFFAOYSA-N	474.462	3.374	0	1	JGAF	
CCN(Cc1cn(Cc2ccccc2)nn1)S(=O)(=O)c1ccc(F)cc1Br	96019374	ALPQCDCDSYTIPH-UHFFFAOYSA-N	453.337	3.439	0	3	JGAF	
CC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	760073	SIUUBCFLTYMPRD-XMMPIXPASA-N	465.594	3.400	0	1	JGAF	
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)c1	3834135	AVOGZFCXVGYVQZ-QHCPKHFHSA-N	464.591	3.026	0	1	JGAF	
C[C@H](OC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1	6002594	KINRVHBIGXTTKF-DOTOQJQBSA-N	451.516	3.287	0	1	JGAF	
CC[C@@H](C(=O)N1CCC(CC(=O)O)CC1)[C@@H](NC(=O)c1ccc(C(=N)N)cc1)c1ccccc1	26183405	RFADRVOJKREBDT-GGAORHGYSA-N	464.566	3.181	0	1	JGAF	
COc1ccc2c(c1)[C@@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N1CCCC1)CC2=O	26257795	YCCWHLYFQNTKOM-VEXUSMLFSA-N	499.652	3.440	0	1	JGAF	
COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1COC[C@@]2(C1)OCCN[C@H]2c1ccc(F)cc1	26568430	RKQVTHFZZOFIFL-UPKQVVFYSA-N	493.461	3.433	0	1	JGAF	
CN(C(=O)c1ccc2c(c1)CN(CCc1ccccc1)C(=O)[C@H](CC(=O)O)N2)c1cccc(C(=N)N)c1	27551559	HUBBACSOGNISBA-DEOSSOPVSA-N	499.571	3.087	0	1	JGAF	
COc1ccc(CCN(C)C[C@@H](C)CN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC	29311085	RUBVMXOPCVXPKD-LJQANCHMSA-N	470.610	3.459	0	1	JGAF	
CNC(=O)c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2	34637755	APQBIBMHRHYQIJ-UHFFFAOYSA-N	482.588	3.346	0	1	JGAF	
COc1ccccc1N1CCN(CCCN2C(=O)[C@H]3Sc4ccccc4[C@@H]3N(C)C2=O)CC1	40424604	ASDTZHOGJXDOAQ-GOTSBHOMSA-N	466.607	3.317	0	1	JGAF	
CCC(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1	45384732	NNKKJYKDPPOMRJ-UHFFFAOYSA-N	479.339	3.359	0	1	JGAF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4ccc(-c5cc[nH]n5)cc4)cc3)NC(=O)NC1=O)C2	58583135	SMFXJQFOJPRACG-NDEPHWFRSA-N	493.523	3.443	0	1	JGAF	
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1[C@@H](C(=O)NC(c2ccccc2)c2ccccc2)CSC1(C)C	66099250	MSEVDTFPZWRPEU-BWAGFHJFSA-N	496.677	3.060	0	1	JGAF	
CCOC(=O)[C@@H]1CCCN(Cc2cn([C@@H]3CCCC[C@@H]3OC(=O)Cc3ccccc3)nn2)C1	73198324	CZMQCMKMUVYUPI-MZYLBHOOSA-N	454.571	3.323	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1	82190597	DFMQXZJLEHLUOV-QTJGBDASSA-N	491.613	3.453	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)N(C)C[C@@H](C)[C@H](OC)CN(C)C3=O)cc1	95688396	WNEVNPYHFIROBB-NXMSCROESA-N	469.582	3.383	0	1	JGAF	
CCC(=O)N1CCC2(CC1)CN(S(=O)(=O)c1ccccc1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	95796434	HARLTPKAQNPILR-JOCHJYFZSA-N	497.617	3.185	0	1	JGAF	
C[C@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)c1ccccc1	95887108	DQNXWMIBEYQZGI-XWMPOLACSA-N	474.548	3.342	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)Nc3ccccc3)O[C@H]1CO2	95888430	NKUSEJOADMVQCK-UZKOGDIHSA-N	466.538	3.237	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1)NCC(F)(F)F	95899271	RYKLMQJESDOCGA-WRGRXTPVSA-N	485.503	3.204	0	1	JGAF	
CCOC(=O)N1CCC(/N=c2/c(N(CCc3ccccc3)Cc3ccccc3)c(O)c2=O)CC1	103533221	GKAVITCCOONCFL-NFFVHWSESA-N	461.562	3.399	0	1	JGAF	
C[C@H](/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC(=O)O	137585736	BCOCYZFBZDJHOV-YUKSPCHPSA-N	464.643	3.366	0	1	JGAF	
COc1ccc(CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)cc1OC	168339756	HMTMJRWDRNNQNC-RRJCBXKSSA-N	481.637	3.141	0	1	JGAF	
O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)Cc2ccccc2C1=O	169341666	GMWABJAHJYXJEA-YTFSRNRJSA-N	460.530	3.229	0	1	JGAF	
O=C(Nc1ccn(-c2cnc([C@@H](O)c3cccc(C(F)(F)F)c3)[nH]2)c(=O)c1)c1cscn1	219349040	VIHIYVFDUYINIZ-KRWDZBQOSA-N	461.425	3.370	0	1	JGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2c(F)cccc2Cl)C1	299875444	CYZRQBCZXHJUKO-FQQGMQMYSA-N	472.948	3.374	0	1	JGAF	
NC(=O)c1[nH]c(=Nc2cccc3ncccc23)sc1NC(=O)c1ccc(Cn2ccnc2)cc1	473179084	JGPTUBGWBPWAKX-UHFFFAOYSA-N	469.530	3.453	0	1	JGAF	
CC[C@H](C)[C@H](N)C(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C)cc2)CC1	504241040	DYUQXGZTPARYBM-AMDXRBSFSA-N	478.637	3.273	0	1	JGAF	biogenic
CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cccc(S(N)(=O)=O)c3[nH]2)CC1	587092221	SKIABVOBSMDDSE-UHFFFAOYSA-N	478.493	3.015	0	1	JGAF	
CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587421945	BFRHVPBOBUAUMH-GGOJBBCOSA-N	467.465	3.247	0	1	JGAF	
COc1cc2c(cc1OC)[C@H](c1c(N3CCSCC3)nc3ccccn3c1=O)N(C)[C@@H](C)C2	962643483	XIGVOIYJJNIMKY-QMHKHESXSA-N	466.607	3.231	0	1	JGAF	
COC(=O)c1ccc(/C=C\c2ccc([C@]3(C)c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)cc2)cc1	963200530	DURTVEUBLXRBHP-SMBFORGLSA-N	496.567	3.388	0	1	JGAF	
CC(=O)c1c(C)c2cnc(N[C@@H]3C[C@H](O)CCN3c3cccnc3)nc2n(C2CCCC2)c1=O	1772589997	YRMZFPLNRCXCSY-CTNGQTDRSA-N	462.554	3.212	0	1	JGAF	
Oc1nc(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc(-c2ccc(F)cc2)cs1	1772621460	XOWNSLRQTBCWRY-MRXNPFEDSA-N	456.547	3.112	0	1	JGAF	
CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)NCCNC(=N)N)cc2)c1	1857537052	WNNATLKZVOSQTL-UHFFFAOYSA-N	473.643	3.295	0	1	JGAF	
O=C1NCN(c2ccccc2)C12CCN([C@@H](c1cccs1)c1nnnn1Cc1ccccc1)CC2	72136708	QQDFJKZYCVALTJ-QHCPKHFHSA-N	485.617	3.301	0	3	JGAF	
Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCCCN3C[C@H](C)C[C@@H](C)C3)cc1CC2	9441767	JEHXGTBWYZBLAG-RTBURBONSA-N	481.641	3.270	0	1	JGAF	
COc1cc([C@@H]2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3O[C@H]2CO)cc(OC)c1O	14442043	LWFJEGQUKUEIRY-OZXSUGGESA-N	494.452	3.467	0	1	JGAF	biogenic
N=C(N)c1ccc2[nH]c(-c3cc(C[C@@H](CC(=O)O)C(=O)O)cc(-c4cc(F)ccc4O)c3O)nc2c1	28572590	JENRZODLBJIWCK-ZDUSSCGKSA-N	492.463	3.449	0	1	JGAF	
O=C1CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ncccc1C(F)(F)F	40934466	YFGFYDWUHHUDEH-UHFFFAOYSA-N	454.257	3.445	0	1	JGAF	
COCCNC[C@H](O)CO[C@@H](c1ccncc1)c1cc(C)nc2ccc(Br)cc12	49126342	GYKUYSFRUDSFCS-AVRDEDQJSA-N	460.372	3.404	0	1	JGAF	
CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cc(C)n(C)n3)c2)o1)C1CCCCC1	58592728	FAHQCMMNJMAMQH-XMMPIXPASA-N	491.592	3.343	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CC(C)(C)C)CC[C@@H](N[C@H]2CCOC[C@@H]2F)C1	66139850	PJPVOQRRYRUQSI-QEDIQGOOSA-N	451.627	3.146	0	1	JGAF	
CC[C@H](c1nc2nccnc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1	72118012	ULLIDGFWOISZCL-JOCHJYFZSA-N	470.577	3.486	0	1	JGAF	
CC[C@@H](COC)Nc1nc(N2CCCN(C(=O)c3ccoc3)CC2)nc2cc(OC)c(OC)cc12	82118871	XAYSJDJSIHIPQJ-SFHVURJKSA-N	483.569	3.429	0	1	JGAF	
COc1cc(-c2nc(NCCNC(C)=O)ncc2C(=O)N[C@H]2CCCC[C@@H]2C)cc(OC)c1OC	82143555	IPLLSZSCYKHWMY-KXBFYZLASA-N	485.585	3.026	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O	82197812	CZGIHXSIXLCQQO-QUMGSSFMSA-N	494.632	3.276	0	1	JGAF	
CCCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	82209674	KCIOTMFMGGPYPU-GOTSBHOMSA-N	473.614	3.396	0	1	JGAF	
CCCCNC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)CP(=O)(OCC)OCC	82214300	RJIGGOHVCQEQRF-RTWAWAEBSA-N	484.530	3.364	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)Cc1ccccc1	95700945	UYHVMFVJXJRMHG-RLSLOFABSA-N	496.633	3.044	0	1	JGAF	
CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1cc(C(=O)O)cs1	96272345	GUYDOKOSNFJRFZ-CZUORRHYSA-N	493.969	3.086	0	1	JGAF	
CCO/C(O)=C1\C(COCCn2c(N)cnc2O)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	100021973	CODSZIZXIADBBX-ABDBUPHLSA-N	490.944	3.332	0	1	JGAF	
CC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5ccnc6ncccc56)nc4c32)CC1	150185003	LCOYIQIQNXUBMG-UHFFFAOYSA-N	453.506	3.077	0	1	JGAF	
CC(C)(N)C(=O)N[C@H]1C[C@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C	169361619	BTTNUZYJOSKFKX-YRTUYQHASA-N	487.710	3.345	0	1	JGAF	
Cc1cc(CN2CCN(C)CC2)ccc1C(=O)Cn1ccc(OCc2ccc(Cl)cn2)cc1=O	169711398	XYYAJFYTNYBLEU-UHFFFAOYSA-N	480.996	3.414	0	1	JGAF	
Cc1ccc(-n2nc(C3CCN(C4CC(N(C)C)C4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1	204775305	SRQFKBQHTCQJMO-UHFFFAOYSA-N	499.623	3.143	0	1	JGAF	
O=C1NCCOC(=O)[C@@H](Cc2ccc(F)cc2)CC=CC[C@@H]1CC(=O)N(CCO)Cc1ccccc1	254047309	XZBPAIHDGFOOHV-DNQXCXABSA-N	496.579	3.021	0	1	JGAF	
N[C@@H](CC(=O)N1CC[C@@H]2[C@@H](CCc3nnc(C(F)(F)F)n32)C1)Cc1cc(F)c(F)cc1F	299863392	LCCNKZPGMKJBKG-KANYHAFZSA-N	461.410	3.010	0	1	JGAF	
C[C@H](OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1)C(F)(F)F	473097827	CRMDMXFYUNDUFA-KKUMJFAQSA-N	495.520	3.139	0	1	JGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4ccc5c(c4[nH]3)CCCC5)c2c1)N1CCOCC1	586957424	AAVKXJNELPYBNZ-UHFFFAOYSA-N	464.547	3.383	0	1	JGAF	
CS(=O)(=O)[C@H](c1nc2ccccc2[nH]1)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587608135	PCFVOAMPVVERRV-QIJUGHKUSA-N	450.472	3.385	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(CC(=O)OC(C)(C)C)[C@H](C(=O)O)C2)N1	587772855	XMVOJGPAFCXLPU-CNBXIYLPSA-N	471.367	3.208	0	1	JGAF	
CC(=O)c1ccc2c(c1)[C@@](C[C@H](N)C(=O)O)(c1cccs1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962626177	IDXOBQXCMUHEAL-XFAGBWLFSA-N	488.562	3.243	0	1	JGAF	
Cc1cccc(Cl)c1OCc1ccc([C@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)o1	963225998	WWADFWNAHFDMOP-WFXMLNOXSA-N	466.925	3.391	0	1	JGAF	
Cc1cc(-c2nnc(-c3ccc4c(c3)C[C@@](CO)(NS(C)(=O)=O)CC4)o2)ccc1OC(C)C	1772629868	VNDVMRXARXGADR-DEOSSOPVSA-N	471.579	3.268	0	1	JGAF	
O=C(N1CCCC[C@H]1Cc1ccccc1)n1ncc(C(O)(c2ccccn2)c2ccccn2)n1	1772651345	CAEJQTAVACJJEB-NRFANRHFSA-N	454.534	3.418	0	1	JGAF	
CCNC(=O)OCc1c(COC(=O)NCC)c2c3ccccc3c(N3CCOCC3)nn2c1CC	1857543562	MWYGPFQCPYZUEN-UHFFFAOYSA-N	483.569	3.379	0	1	JGAF	
O=C(O)c1cn(Cc2ccc(-n3cccn3)cc2)c2cc(NC[C@H]3CCNC3)c(F)cc2c1=O	1857576154	GSKYNQUKABOFSS-KRWDZBQOSA-N	461.497	3.094	0	1	JGAF	
C[C@@H]1C[C@H](O)[C@H]([C@H](C)[C@@H]2CC=C3[C@H](C[C@@H]4[C@H]3CC(=O)[C@@H]3C[C@H](O)CC[C@@]34C)[C@@]2(C)O)N(C)C1	2356645756	CVNABROKRBTXMA-FPUVIBEQSA-N	459.671	3.413	0	1	JGAF	
C[C@H]1CCCCN1CCNC(=O)CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12	9831267	QTWPJCLMVBRJFW-FQEVSTJZSA-N	472.593	3.016	0	3	JGAF	
O=C(NCc1ccccc1Br)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1	788309	QIZWAEALEORSKI-KNQAVFIVSA-N	495.377	3.355	0	1	JGAF	
COc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C(N)=O)cc2)c1	2925022	XHFWFQZPZBLRKV-UHFFFAOYSA-N	466.544	3.286	0	1	JGAF	
Nc1nc(NC[C@H]2CCCN2Cc2c(Cl)cncc2Cl)nc2nc(-c3ccco3)nn12	13612542	AOKIATHOELUTRB-LLVKDONJSA-N	460.329	3.140	0	1	JGAF	
C=CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3cc(F)cc(F)c3)[C@H](O)CC[C@H]2[C@]1(C)CO	43553774	SYGRVAJRQKKPJC-XQFNOURLSA-N	494.579	3.438	0	1	JGAF	biogenic
COc1cc(N)c(Cl)cc1C(=O)NCCN(C)C[C@@H]1CCCC[C@@]1(O)c1cccc(O)c1	45287284	HFOUMBDMIJJHCK-BXKMTCNYSA-N	461.990	3.376	0	1	JGAF	
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2nc3cc(F)ccc3s2)C[C@@H]1F	84615438	ULFXUVFXHTYAIU-AZUAARDMSA-N	483.548	3.025	0	1	JGAF	
O=C(N[C@@H]1COc2cccc(-c3ccnc(CO)c3)c2C1)c1ccc(OCC(F)(F)F)nc1	84725434	DEYZGKXTVSBRIY-KRWDZBQOSA-N	459.424	3.311	0	1	JGAF	
C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCC34CC5CC(CC(C5)C3)C4)cc2)CC1	95579404	UGEPDCBUBHEDOM-UHFFFAOYSA-N	499.677	3.478	0	1	JGAF	
COc1ccccc1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@H]1CO	95676864	XNNPHUWWMNRDCG-FBILRYNDSA-N	493.604	3.373	0	1	JGAF	
COc1ccc([C@H]2[C@H](C(=O)c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC	100308820	UWNNWOHXUIYERL-MSOLQXFVSA-N	455.467	3.159	0	1	JGAF	
O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(/C=C/C(=O)N3CCOCC3)cc21	103230720	QCIGALIBAMEEJU-XBXARRHUSA-N	455.308	3.051	0	1	JGAF	
Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](N2CCC2)CC3)cn1	142546365	FSRRCEWLBWYODH-IZZNHLLZSA-N	480.634	3.124	0	1	JGAF	
Cc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-c3nccc(C)n3)c2)c1	205643321	OYWUQQROZYATHC-JOCHJYFZSA-N	454.534	3.425	0	1	JGAF	
Nc1ncnc(N2CCN([C@H](CN3CCC3)c3ccc4c(c3)OCCO4)CC2)c1-c1ccc(F)cc1	219316996	QVKNONWQOKCHQT-JOCHJYFZSA-N	490.583	3.205	0	1	JGAF	
CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2cccc(C(=O)c3cccc(Cl)c3)c2)nc1O	299814743	ADUIHCBPSVKUNR-UHFFFAOYSA-N	474.948	3.450	0	1	JGAF	
O=C(c1csc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CCCCC2)CC1	299823844	BERXVRJTNYQSBV-UHFFFAOYSA-N	464.591	3.440	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@H](C)O	299875858	DPKBZFQFPMKZMG-UCNVEGJOSA-N	485.650	3.398	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	299884107	SMZIYPBONFSEPY-VHYWMAECSA-N	471.510	3.227	0	1	JGAF	
CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@H]1CCCCNC1=O	299884178	SPCJYBGHXYUGKL-FJIJXJHWSA-N	464.566	3.028	0	1	JGAF	
CCn1nc(C)c([C@]2(CC(=O)C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587758085	PICPRRUSJVKPQM-MQJDWESPSA-N	466.351	3.331	0	1	JGAF	
CN(C1CCN(CCOc2ccccc2-c2ccccc2)CC1)S(=O)(=O)c1cnn(C)c1	653806364	VDUFANHTAMLEII-UHFFFAOYSA-N	454.596	3.251	0	1	JGAF	
CNC(=O)c1cc(OCCCCN2CCN(c3cccc4c3OC(F)(F)O4)CC2)ccc1F	653859631	ARBGOYBLJNKIDA-UHFFFAOYSA-N	465.472	3.488	0	1	JGAF	
Cc1nn(CC(=O)OC(C)C)c(C)c1[C@H]1N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21	962624456	CMMVKXMTUPUIBL-AUUYWEPGSA-N	455.433	3.038	0	1	JGAF	
CC(=O)c1ccc2c(c1)[C@](C[C@H](N)C(=O)O)(c1cccs1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962626175	IDXOBQXCMUHEAL-LLJLJFOGSA-N	488.562	3.243	0	1	JGAF	
C[C@]1(c2cnc3[nH]c4ccccc4n3c2=O)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21	962648884	XDPJZNBULVAHCR-FTJBHMTQSA-N	453.502	3.086	0	1	JGAF	
CCOC(=O)C1(NC(=O)OC(C)(C)C)CC2(C1)c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21	962675847	XASRLGYBOSFYCF-NRUKRLKBSA-N	483.565	3.149	0	1	JGAF	
COC(=O)[C@@H]1C[C@@]2(CN1S(=O)(=O)c1cccs1)c1ccsc1CCN2Cc1ccco1	962713892	XDNUWJQHTWDYKY-LAUBAEHRSA-N	478.617	3.292	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@@H](c2cc(S(C)(=O)=O)ccc2F)c2scnc2C[C@@H]1C(=O)O	963154390	XJQLFMWNEOCOJV-CABCVRRESA-N	456.517	3.022	0	1	JGAF	
C[C@H](O)CNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1	1772584131	QFLBKOYCTHTQES-WCIYBSDLSA-N	475.536	3.374	0	1	JGAF	
C[C@@H](O)[C@H](O)c1cnc(N2CCN(C(=O)Nc3nc4cc(F)ccc4s3)C[C@H]2C)c(F)c1	1772586773	ZATUJVIEPXVGPT-FMTVUPSXSA-N	463.510	3.126	0	1	JGAF	
C[C@@H]1[C@H](O)CC[C@@H]2C[C@@H](CCCCCCC[C@](O)(CNC3(C)CCNCC3)CC(=O)O)C=CN21	2356292347	POHFZKBODZIYAK-MKUPNNEXSA-N	479.706	3.402	0	1	JGAF	
CC(C)[C@](O)([C@H](C)O)[C@@H]1C=C([C@@H]2[C@H](O)C[C@@H]3C4=CC[C@@H]5C[C@H](O)CC[C@@]5(C)C4=CC[C@]32C)C(=O)O1	2356711510	BCQKZVCGNCPRHW-XFVWAGKSSA-N	486.649	3.437	0	1	JGAF	
COc1ccc(N2C(=S)N(Cc3ccc(-c4ccccn4)cc3)[C@@H]3[C@H]4OC(=O)[C@@H](C[C@@H]4O)[C@H]32)cc1	2356833428	KFXQLXNHYFWWGH-JRBASJLZSA-N	487.581	3.408	0	1	JGAF	
C[C@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1Cc1cccc(C(F)(F)F)c1	95599176	ODMNPCQIEIZIHA-OAQYLSRUSA-N	459.428	3.490	0	3	JGAF	
CC(=O)N1CCC[C@H](C(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1	592741	XIXHYXVYAJENTI-SQJMNOBHSA-N	467.013	3.326	0	1	JGAF	
COc1ccc(OC)c(CCNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)c1	788535	HHMGASFDAWADIC-GOTSBHOMSA-N	478.545	3.456	0	1	JGAF	
CSc1cccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C(C)C)[C@@H](C(=O)NC4CCCCC4)[C@]34C=C[C@H]2O4)c1	4127986	XFZMXLPIGXCUJA-WGMIXOHXSA-N	483.634	3.355	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCO	4152189	ANFICKQJFWWGSJ-FPOVZHCZSA-N	493.354	3.065	0	1	JGAF	
N=C(N)c1ccc(NC(=O)c2ccc3c(c2)N[C@@H](CC(=O)O)CN(CCc2ccccc2)C3=O)cc1	13782912	GPDBRNCVMGUGBS-NRFANRHFSA-N	485.544	3.177	0	1	JGAF	
CC1=CC(=O)N2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]12C(=O)N4C	14637276	JGNFKKUKKXSBJH-VZCHTHDKSA-N	489.572	3.128	0	1	JGAF	
CC(=O)OC[C@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	32016807	VRCACYZEUBIEGD-QBPKDAKJSA-N	479.700	3.320	0	1	JGAF	
O=C(O)C[C@@H]1Oc2ccc(NC(=O)C3CCN(c4cc(F)c(F)c(F)c4)CC3)cc2NC1=O	40848937	OCBZWZZQHQQOCT-SFHVURJKSA-N	463.412	3.133	0	1	JGAF	
CC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(NS(=O)(=O)C(C)C)ccc3c2c1)C(=O)O	40914527	SMWVRODLVRVTBW-LJQANCHMSA-N	468.553	3.124	0	1	JGAF	
Cc1cc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)ccc1C[C@H](O)c1cccc(Cl)c1	40936281	FPYYVLYXWQZJPB-XZOQPEGZSA-N	456.970	3.388	0	1	JGAF	
COc1cc2nc(N3CCC(CNC(=O)/C=C/c4ccccc4F)CC3)nc(N)c2cc1OC	45226718	YRISMSQDDWIJMX-BQYQJAHWSA-N	465.529	3.414	0	1	JGAF	
O=C(O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1cccc(-c2ccc(Cl)c(Cl)c2)c1)C(=O)O	45228696	WKTZIJRBTOOKKA-ROUUACIJSA-N	479.316	3.309	0	1	JGAF	
COc1cc2nc3c(c(CN4CCN(C)CC4)c2cc1OC)Cn1c-3cc2ccccc2c1=O	58580941	SJBIOYDAMRNLMB-UHFFFAOYSA-N	456.546	3.343	0	1	JGAF	
CCN(CCNC(=O)c1cnc2cc(I)ccc2n1)c1cccc(F)n1	71319129	TVNWVHYAJPPGQM-UHFFFAOYSA-N	465.270	3.025	0	1	JGAF	
Cn1cc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@H](N2CCC2)CC3)cn1	88261022	PDMQSXJIJAOVHK-JWQCQUIFSA-N	450.608	3.245	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2	95887986	YLSJJEXLPRQGDE-RRPUWOKSSA-N	486.613	3.295	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccc(F)c1	95901689	OPNBGVGHIKRRPP-ASASOQJESA-N	468.525	3.265	0	1	JGAF	
CC(C)(Oc1ccccc1OC(F)(F)F)C(=O)NC1[C@H]2CC3C[C@H]1CC(S(N)(=O)=O)(C3)C2	101102583	KBPAWKAPWANKIO-REZNSDQESA-N	476.517	3.095	0	1	JGAF	
C[C@@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)C[C@H]2C[C@H]1C2(C)C	104492181	YYEWZHYGDPLPOY-FGLHXISXSA-N	462.594	3.463	0	1	JGAF	
O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1cccc(N2CCN(c3ccc(F)cc3)CC2)n1	139862170	HGLBQHRAJDJRGV-LZWISDTBSA-N	450.558	3.217	0	1	JGAF	
Cc1ccc(-n2nc(C3CN(Cc4cc(C)on4)C3)cc2NC(=O)c2cnn3cccnc23)cc1	142389413	WCWFBYXVDUYHIW-UHFFFAOYSA-N	468.521	3.372	0	1	JGAF	
NC(=O)c1ccc(N2CC[C@H](CNC(=O)c3ccc(C(F)(F)F)cc3F)C2)c2cncnc12	147624839	FKFOFKDXALAKRG-GFCCVEGCSA-N	461.419	3.143	0	1	JGAF	
CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)C2(Cc4cc6ccccc6cc4C2)C[C@@]3(O)[C@H]1C5	195336840	SCBRAASOETWQCS-HPDAOXAKSA-N	453.538	3.294	0	1	JGAF	
CCCOC(=O)[C@@H]1[C@H]2C(=O)C[C@@H](c3ccc(OCC(=O)O)cc32)[C@H]1C(=O)OCC[Si](C)(C)C	253688287	NPMSMFQXVINOFH-ZHNGQKSSSA-N	476.598	3.371	0	1	JGAF	
COc1ccc(CNc2nc(N3CCCC[C@H]3CO)ncc2C(=O)NCc2ccccn2)cc1Cl	299838405	QKPGLRUGHPOJKY-IBGZPJMESA-N	496.999	3.427	0	1	JGAF	
CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(-n5cccn5)c(F)cc4[nH]3)c2)o1	586923870	ZIVCLDNSIYXSIG-UHFFFAOYSA-N	452.471	3.474	0	1	JGAF	
O=C(O)c1cc(Br)cc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc12	586946798	PVSXMNGBCXWBKG-CYBMUJFWSA-N	480.340	3.148	0	1	JGAF	
CN1C=N[C@H]2[C@H]1C(=O)N(CCCCc1cc3c4c(cccc4n1)C(=O)c1ccccc1-3)C(=O)N2C	587105488	AVUMZHJUIMJFBS-UKILVPOCSA-N	467.529	3.331	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@@H]4C3(C)C)[nH]c2c1	587238666	FWGKTABNPZJVLG-FMKFIRIRSA-N	478.615	3.368	0	1	JGAF	
Cc1ccc2nc(N3CCOCC3)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(=O)n2c1	587588435	KPEVQVICIZFBGT-SQJMNOBHSA-N	485.496	3.248	0	1	JGAF	
CC(C)N1CCN(CCNC2CCN(c3cccc(-n4nc5ccccc5c4O)c3)CC2)CC1	618009366	NXPQOIUXYRAZQW-UHFFFAOYSA-N	462.642	3.316	0	1	JGAF	
N[C@H]1C[C@@H](N2Cc3nn4ccc(C(F)(F)F)nc4c3C2)CO[C@@H]1c1cc(F)c(F)cc1F	653883203	ZEKKANWWDPERCI-AHRODOEDSA-N	457.378	3.339	0	1	JGAF	
CC(C)c1nn(C)c2c1[C@@](c1c[nH]c(C(=O)NCCCN(C)C)c1)(c1ccccc1F)NCC2	962922983	XLFHRGJJZGQROG-AREMUKBSSA-N	466.605	3.130	0	1	JGAF	
Fc1ccc([C@@]2(Cn3nnc(N4CCOCC4)n3)c3ccsc3CCN2Cc2cccnc2)cc1	962999514	SBDBZBMWICGHSW-VWLOTQADSA-N	491.596	3.107	0	1	JGAF	
COc1n[nH]c2cc(NC(=O)N[C@H](c3ccc(Cl)c(Cl)c3)C(C)(C)O)nc(CO)c12	1772584743	LCUOTQQPCZEYRB-MRXNPFEDSA-N	454.314	3.399	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)COC3)ccc1CC(=O)Nc1ccc(C(F)(F)F)nc1	1857564904	QYTJDYYNWBFVMV-UHFFFAOYSA-N	484.438	3.467	0	1	JGAF	
CC(=O)O[C@@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1	1857579595	ZEEYZPOVXZIYAU-CCSUSSOMSA-N	460.567	3.327	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc2ncc(-c3ccncc3)cc2C1=O	61922713	DZVQDVUAADHBAW-YTZAWJCFSA-N	492.551	3.275	0	3	JGAF	
CCOC1=C2[C@@H](CN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccccc2F)[C@H]2C(=O)NC(=O)[C@H]2C1	72103925	OFEWZVDGYJOINO-CFFRYYMNSA-N	484.549	3.079	0	3	JGAF	
COC(=O)c1ccc([C@H](NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCCO)cc1	8021020	DKQJTEWWOPBFPK-ZEMLWLQRSA-N	454.523	3.132	0	1	JGAF	
CC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1NCCCN1CCN(c2ccccc2F)CC1	8587646	ZGBHUOHTTUOUBB-UHFFFAOYSA-N	456.587	3.409	0	1	JGAF	
COc1cc2ncn([C@@H]3CCCN(CCCOc4ccc5c(c4)OCO5)C3)c(=O)c2cc1OC	13558912	UORGBTFRDPICBG-QGZVFWFLSA-N	467.522	3.248	0	1	JGAF	
COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCNCC(C)C)c1	13679918	KMJABBFGNSKIPW-UHFFFAOYSA-N	498.394	3.419	0	1	JGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3CO[C@H](CC(C)=O)[C@H]23)OCO4)cc(OC)c1OC	26266238	DBYUHLNFIXVCCS-GHTQYCPJSA-N	456.491	3.230	0	1	JGAF	
O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCC[C@@H](c2ccccc2)[C@H]1CN1CCOCC1	29044488	GYNUNSOVAWLPHA-RBBKRZOGSA-N	469.969	3.355	0	1	JGAF	
C/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@H]2CC[C@H](OC(=O)/C=C/[S@](C)=O)[C@H](C)[C@@]12C	38992770	VIUDBOBKMBZVGZ-IVBSSVFWSA-N	464.580	3.366	0	1	JGAF	
CC(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)s2)C(=O)O)CC1	40895578	UPNGQGNTHSPTJW-LJQANCHMSA-N	466.581	3.404	0	1	JGAF	
CC[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc(N2CCC(C(N)=O)CC2)nc2ccc(OC)cc12	45302159	YELDSYUGCCDGHO-XUJANMNNSA-N	452.599	3.099	0	1	JGAF	
COC(=O)c1coc(CN2CCN(C(=O)C[C@@H](c3ccc(OC)cc3)c3cccc(F)c3)CC2)n1	66258710	JWIRYZIWBLHXLA-QFIPXVFZSA-N	481.524	3.475	0	1	JGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CO)CCC(=O)Nc1ccccc1	82061111	YDIKYOLIXFBNRP-YADHBBJMSA-N	455.555	3.224	0	1	JGAF	
O=C1NCCCC[C@@H]1NC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1	82081301	RTOLMKJHTGHXPO-RTWAWAEBSA-N	460.534	3.132	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2cccc(OC(F)(F)F)c2)N(C(=O)c2cnccn2)C1	82200529	PEGDFCATUSSPIR-MJGOQNOKSA-N	466.460	3.091	0	1	JGAF	
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(C(=O)OC(C)(C)C)C3)cc1	95576279	NGBLEGHCNFJJEQ-UHFFFAOYSA-N	468.558	3.372	0	1	JGAF	
CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc([S@](C)=O)c(F)c2)CC1	95578159	NLNQDGOWAKZUFC-JGCGQSQUSA-N	462.547	3.436	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)OC[C@H](C)NC[C@@H](C)[C@@H](OC)CN(C)C3=O)cc1	95688455	AVBHYNTVSDLUSA-DGGJZMOXSA-N	470.570	3.433	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C	95689363	FSHTZNFJOZLSSX-SXGZJXTBSA-N	459.509	3.403	0	1	JGAF	
CCC(=O)N1CC2(CCN(C(=O)c3cccnc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO	95865601	RMKLGLSRORKRAC-NRFANRHFSA-N	462.550	3.031	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2nccs2)O1)N1CCC(Cc2ccccc2)CC1	95887575	XKLJDQDBSRSGED-RCTAOEEJSA-N	499.677	3.124	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCc2cc(Cl)cc(Cl)c2)c2ccccc21	143918347	SFYCHUPVJYGORD-KXBFYZLASA-N	489.363	3.125	0	1	JGAF	
CC(=O)O[C@H]1C[C@@]2(O)[C@@H]3CC[C@@H]4C[C@@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1	169358786	ZEEYZPOVXZIYAU-HDPDTPIFSA-N	460.567	3.327	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1cc2ccccc2[nH]1	169361214	ZEEBNGDATDEKFQ-HFMPRLQTSA-N	473.529	3.257	0	1	JGAF	
CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C(F)(F)F)n3)c2)c2cncnc21	169707666	AZJBVGFZMXBNFH-UHFFFAOYSA-N	457.416	3.492	0	1	JGAF	
COC(=O)c1c(C(=O)OC)c2c3cc(OC)c(OC)cc3cc([Si](C)(C)C)n2c1C(=O)OC	195373752	SMFZVTIVWVXDDY-UHFFFAOYSA-N	473.554	3.015	0	1	JGAF	
Cc1cccc(C(=O)OC2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1	202165289	WEPFFCQXGGZCQV-DEOSSOPVSA-N	456.493	3.074	0	1	JGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(NCc4c(Cl)cccc4Cl)nc23)N1	205035498	GKYKQNGVLGHYBM-UUASQNMZSA-N	458.309	3.403	0	1	JGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](C)Sc4nc(N)cc(O)n4)[nH]c3c2)cc1	586960943	DNWZMWZGMWYDCR-NSHDSACASA-N	472.552	3.303	0	1	JGAF	
Cn1nc(-c2nc3c(Br)cnc(Cl)c3[nH]2)c(I)c1C(=O)O	587180486	RQMKNBOUOJUPTR-UHFFFAOYSA-N	482.463	3.077	0	1	JGAF	
Cc1ccc2nc(N3CCOCC3)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1	587793616	RPSNYLNOHYTQKU-LHSJRXKWSA-N	487.373	3.365	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cccs2)([C@@H](C)N2CCN(CCO)CC2)N1	587846810	IFKXQNTZOJJNBC-XCGNWRKASA-N	482.463	3.426	0	1	JGAF	
C[C@H](NC(=O)c1n[nH]c2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc12)C(N)=O	653809962	CNYJOVHDEJLJJR-QMMMGPOBSA-N	468.823	3.483	0	1	JGAF	
CCOC(=O)[C@@]1(c2ccc(OC)c(F)c2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21	962637455	LYACBPDGTZPPLP-JXFKEZNVSA-N	457.376	3.139	0	1	JGAF	
COc1cc([C@@H]2O[C@H](c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H]2OC)cc(OC)c1O	2356388940	ZEFPDKIBPUPSFT-JVSAHFFESA-N	450.484	3.278	0	1	JGAF	
CCOC(=O)C1=CC(=C2CCC(=O)CC2)c2c(cc3c(c2OC)C[C@H]([C@@](C)(O)C2CCNCC2)O3)O1	2356680781	URGOWUJJCULPPW-YWEHKCAJSA-N	497.588	3.485	0	1	JGAF	
COc1cc2c(cc1OC(C)=O)C(=O)[C@H]1Cc3cc(OC)c(OC(C)=O)cc3[C@H]2[C@@H]1COC(C)=O	2356684304	MPLRAUGZQHWRFR-DMJCMNNJSA-N	482.485	3.234	0	1	JGAF	
CC(=CC[C@]1(c2ccccc2N(C)C)CCN(C)C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	2356687667	XLHYVWRKSMQHFF-WXVAWEFUSA-N	463.578	3.001	0	1	JGAF	
CN(C)CCCNC(=O)c1ccc(-c2cc3nc(NCc4cccnc4)n(C)c(=O)c3s2)cc1	61926055	USYXRWZJWFQSLQ-UHFFFAOYSA-N	476.606	3.351	0	3	JGAF	
Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N(CC1CC1)[C@H](C)C(=O)NCCCc1ccccc1	13735499	FSTJDHFKDBURPU-CJFMBICVSA-N	451.611	3.255	0	1	JGAF	
COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3O[C@H]2CO)ccc1O	14442059	ZYWKQKQEAVWKHD-UKILVPOCSA-N	464.426	3.459	0	1	JGAF	biogenic
CN1CCN(CCCc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)c[nH]c3=O)cc2)CC1	22935278	UJNGZMPNPWMTDP-UHFFFAOYSA-N	474.561	3.203	0	1	JGAF	
COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](c1nnc(SC)o1)C2	28260394	QGYMSUSWOCPQDU-LGHKJZRRSA-N	453.564	3.188	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccccc5Cl)n4)c3)nc2n(CCC)c1=O	28564256	CIEOLLDIUUWRAM-UHFFFAOYSA-N	494.943	3.322	0	1	JGAF	
C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-c3nccs3)nccc12	28827043	ZCBXKVDZSCIMDK-OAHLLOKOSA-N	467.576	3.222	0	1	JGAF	
NS(=O)(=O)c1ccc(Oc2ccc(NC(=O)N[C@@H]3[C@@H]4COc5c(F)ccc(F)c5[C@H]34)nc2)cc1	34083753	DVOOAPIDOUTYBL-LXGCGDOSSA-N	488.472	3.096	0	1	JGAF	investigational
O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(Br)ccc(F)c12	40952616	ZXRJVNXPQCVNJI-UHFFFAOYSA-N	458.287	3.237	0	1	JGAF	
CS(=O)(=O)Nc1cc(OCCN2CCC(Oc3ccc4c(c3)NC(=O)CC4)CC2)ccc1F	49111954	PKONVMZWQJFPLP-UHFFFAOYSA-N	477.558	3.004	0	1	JGAF	
COc1cc2nc(NCCCNC(=O)c3ccc(OC(C)C)cc3)nc(NC[C@H](C)O)c2cc1OC	82118765	MYZLATBNIIISQP-KRWDZBQOSA-N	497.596	3.459	0	1	JGAF	
CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@H](NC[C@@H]2CCCO2)CC2(CCCCC2)O3)CC1	82180799	REEDHTCXSNFYSO-UKILVPOCSA-N	484.685	3.349	0	1	JGAF	
CCN1C(=O)[C@]2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)N=C1C	84669000	PVGJIXCKKYBBMR-RUZDIDTESA-N	496.637	3.112	0	1	JGAF	
Cc1cc(S(=O)(=O)C2CC2)cc(=O)n1[C@@H](C[C@H]1CCCCO1)C(=O)Nc1ncc(Cl)s1	95602592	HUMNKAYCORIEKL-CJNGLKHVSA-N	486.015	3.342	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCC(F)(F)F)C[C@@H](C)[C@H](OC)CN(C)C2=O	95691522	KMNKNOWYKUKVAH-GQIGUUNPSA-N	489.535	3.030	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccnc2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O	95726003	LYKFDIUJRNHLAT-IMWIBFENSA-N	499.633	3.190	0	1	JGAF	
Cc1ccc(/C=C/C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@]3(CCN4CC3CC3)[C@H]2O6)cc1	101227232	JZKZQHCZPOYVJT-TUMHULINSA-N	486.612	3.463	0	1	JGAF	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2)c2ccc(O)c(C(=O)O)c2)cc1	103300769	LOESACIDVBBPKI-UHFFFAOYSA-N	468.531	3.253	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1cccc(C)c1	169361359	OTDOBGJYCZOIBG-JTAQYXEDSA-N	456.564	3.064	0	1	JGAF	
Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N[C@@H]5CCCNC5)cc4c3)n2)c1	205651559	YESJKGRSUIEPND-CQSZACIVSA-N	450.934	3.237	0	1	JGAF	
C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(OCC(F)(F)F)cc1F	221677969	FJIZBPDEWHMTDE-YGOYTEALSA-N	479.818	3.484	0	1	JGAF	
COC(=O)[C@H](O)[C@H]1C(C)(C)[C@@H](O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@@]1(C)C2=O	238761435	CWIUUACMAKLANV-AHXHLLMZSA-N	486.561	3.127	0	1	JGAF	
O=C(NCCCNCCCCCNCCCNC(=O)NCc1ccccc1)NCc1ccccc1	299853329	INWXGCBOYRSOBH-UHFFFAOYSA-N	482.673	3.115	0	1	JGAF	
CNS(=O)(=O)N1CCC(c2nc3cc(OCCC(C)C)c(Br)cc3[nH]2)CC1	586954254	GJJSAPMQVFOZKX-UHFFFAOYSA-N	459.410	3.394	0	1	JGAF	
Cc1ncc(COP(=O)(O)O)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1O	587608417	QKQFINBXXGCOPI-LAUBAEHRSA-N	459.347	3.113	0	1	JGAF	
CCOC(=O)[C@H](O)[C@H](C)[C@@]1(C)c2c(F)ccc3c2C[C@@](C(=O)OCC)(C3)N1C(=O)OC(C)(C)C	962706424	JIKFCERWOHNTKV-DQCVQJNQSA-N	479.545	3.252	0	1	JGAF	
C=CC(=O)N1CC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)c(OC)c4)nn32)C1	1772589193	STQFJQILXSIQAU-IBGZPJMESA-N	473.533	3.451	0	1	JGAF	
Nc1nc(N)c(Cl)c(N[C@H](c2nc3c(Cl)cc(F)cc3c(=O)n2-c2cc[nH]n2)C2CC2)n1	1772609810	CGUWYITUQXKHQQ-ZDUSSCGKSA-N	476.303	3.072	0	1	JGAF	
CC[C@@H]1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NC(C)C)ccc43)nc2N1c1ccn(C)n1	1857629054	ZNEZVBBGPCNEQS-GOSISDBHSA-N	472.553	3.185	0	1	JGAF	
O=C(N[C@H]1CCCC[C@@H]1O)[C@@H]1CN(Cc2ccc(-n3cccn3)cc2F)c2ccccc2O1	1857750741	UJESTWYAQAUIJA-SSPYTLHUSA-N	450.514	3.199	0	1	JGAF	
O=S(=O)(c1cc2c(=Nc3ccc(F)c(C(F)F)c3)[nH]n(C3CC3)c2cn1)N1CCC(O)CC1	1911585350	FHOSAAXRSNTCNZ-UHFFFAOYSA-N	481.500	3.154	0	1	JGAF	
COC[C@@H]1OC[C@]2(C)[C@H](CC[C@]3(C)[C@H](CC(=O)NCc4ccc5c(c4)OCO5)[C@@H](O)CC[C@@H]32)O1	2356315404	WLXVDCQGINSGTE-QHFPMNEWSA-N	475.582	3.003	0	1	JGAF	
CC(C)CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	2356463916	RIDRPFPARPSAFJ-YHYVJRSVSA-N	460.652	3.224	0	1	JGAF	
COc1cc(-n2cnc3cc(C(=O)N4CCC5(CC4)OCCO5)ccc32)cc(OC)c1OC	2926287	PPLZMROVDGXNNE-UHFFFAOYSA-N	453.495	3.030	0	1	JGAF	
COc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2ccc(-c4ccc(NC(C)=O)cc4)c(=O)n2C3)cc1	25230642	FQXCUHMVSASLGF-QUCCMNQESA-N	493.585	3.290	0	1	JGAF	biogenic
CCOC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H]1CCCCN1C(=O)C(=O)C1CCCCC1	26948396	KQCQCFURFAYKHX-FGZHOGPDSA-N	456.583	3.198	0	1	JGAF	
O=C(Nc1ccc(-n2ccccc2=O)cc1F)c1nc(CNC(=O)c2ccc(Cl)s2)no1	43194988	MTUBQYRAPYNXBX-UHFFFAOYSA-N	473.873	3.257	0	1	JGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1)c1ccc(CN2CCCC2)cc1	72113368	JFOCGALULVCROK-NSOVKSMOSA-N	485.628	3.343	0	1	JGAF	
CC(=O)N1CCN(C(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C(=O)Nc3ccccc3)C2)CC1	72178433	HULSQPGSZSGZBI-CJFMBICVSA-N	483.572	3.331	0	1	JGAF	
O=C(NCCc1ccc(F)cc1)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	82197904	RAXWJZYZSWSACT-NOZRDPDXSA-N	476.552	3.207	0	1	JGAF	
CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C	82236547	UCGPMFCPODRVKB-JBYIUTFZSA-N	493.048	3.156	0	1	JGAF	
O=C(Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1)c1ccccc1	84729605	PUBMBUWJIMQIFL-UHFFFAOYSA-N	452.522	3.339	0	1	JGAF	
Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cncnc1)O2	95732553	XPLVEXAVWRQRFN-WZOHSFFVSA-N	475.593	3.199	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CC1)CC31CN(C(=O)Nc2c(C)noc2C)C1	95793694	ZTYLYBNEBJUKSD-OAQYLSRUSA-N	479.581	3.336	0	1	JGAF	
CC(=O)N1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)N[C@H](C)c1ccccc1)[C@@H]2CO	95881468	GHJDVSDORYSUSR-DUVDYXJLSA-N	475.589	3.193	0	1	JGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc([N+](=O)[O-])o4)[C@H](C)C3)c(F)c21	103176550	HSSBYGCSVOTADM-GFCCVEGCSA-N	476.436	3.210	0	1	JGAF	
CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cnc1CC(C)C	103241765	CEJRBGWMVBFMCI-QFIPXVFZSA-N	496.608	3.279	0	1	JGAF	
CCc1nc(-c2ccc(Oc3ccc(CC[C@](N)(CO)COP(=O)(O)O)cc3)cc2)co1	103301139	IOLMMMMSKJTZKV-QFIPXVFZSA-N	462.439	3.428	0	1	JGAF	
CN(Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1)C(=O)CCCN	144453898	SNMPOOWTUXPFEX-UHFFFAOYSA-N	494.983	3.116	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2C[C@@H]3C[C@@H]3[C@H]2C(=O)N[C@H](CO)c2cccc(Cl)c2F)c2ccccc21	148075466	JCHCBVSOFPEDJW-HFQNOYFBSA-N	499.930	3.063	0	1	JGAF	
O=C(Nc1cc(F)cc(F)c1C(=O)N1CCC1)c1nc(C2CC2)cnc1Nc1cncnc1	169701932	ZRWDPWVPVCFZOZ-UHFFFAOYSA-N	451.437	3.264	0	1	JGAF	
CO[C@@H]1CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]12C(=O)N4C	238732397	DSAUERCBPCBGMQ-NBBRFPBYSA-N	493.604	3.060	0	1	JGAF	
CCOC[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1	253806626	NLACPXOSKRJIGO-RHNCMZPLSA-N	467.536	3.400	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccnc1SC	299882006	PANASJAAKCKNPC-TZEULACYSA-N	471.623	3.127	0	1	JGAF	
C=CC(=O)Nc1cccc(CN=c2[nH]c(Nc3cnn(CCOC(F)F)c3)ncc2Cl)c1	473107267	IKGAWMMRFJVOML-UHFFFAOYSA-N	463.876	3.468	0	1	JGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cccc(Cl)c2[nH]1	587040040	JLZUXKPWXMGFLI-VERUCKTNSA-N	479.050	3.228	0	1	JGAF	
NC(=O)[C@H]1CCN(c2nc(N3[C@H]4CC[C@H]3CC(CO)C4)c3c(-c4ccccc4)csc3n2)C1	653681020	DNNNXMCKISCNGM-FHWLQOOXSA-N	463.607	3.410	0	1	JGAF	
COc1ccc2cccc(C3(CNS(=O)(=O)c4ccc(OC)c(N5CCNCC5)c4)CC3)c2c1	653727884	GBHHXEVKXXZVJB-UHFFFAOYSA-N	481.618	3.277	0	1	JGAF	
Cc1nn(C2CCN(C(=O)CN)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1	653887060	ILEKZDZXDKJKKW-UHFFFAOYSA-N	479.976	3.124	0	1	JGAF	
NN1C(=O)c2cccc3c([C@]4(c5ccccc5)N[C@H](C(=O)O)Cc5cccc(F)c54)ccc(c23)C1=O	962905190	YSJLPVACLWCIAF-DWACAAAGSA-N	481.483	3.339	0	1	JGAF	
Cc1cccn2c(=O)c([C@H]3N[C@H](C(=O)O)Cc4ccc(Oc5ccc(O)cc5)cc43)c(N(C)C)nc12	962922527	KDCFOKCVRISGAE-GMAHTHKFSA-N	486.528	3.255	0	1	JGAF	
CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccc(Br)c(F)c2)NCCc2c(C)ccnc21	963067944	BDAOIHSCIKCBAD-JOCHJYFZSA-N	479.346	3.423	0	1	JGAF	
COC(=O)c1cc2c([nH]c3ccccc32)c([C@H](c2nnnn2C2CCCCC2)N2CCN(C)CC2)n1	1857601571	OVDOOHPHZOZENX-XMMPIXPASA-N	488.596	3.331	0	1	JGAF	
CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(F)c(OC)c2)c1	1857610760	QFXDBQXBDJDYBS-HXUWFJFHSA-N	459.518	3.349	0	1	JGAF	
C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12)C1CCOCC1	1857760814	VCKBRXFQRMSHFD-KRWDZBQOSA-N	478.597	3.348	0	1	JGAF	
Cc1ccc2c(c1)[C@]1(N[C@H](Cc3c[nH]c4ccc(O)cc34)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]31)C(=O)N2	2356687865	DNLOATWUMHBQPK-DOUCHOMGSA-N	492.535	3.350	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@H]2C(=O)NCCN2CCOCC2)cc1	769438	HIUODCRVGLIZSG-JTHBVZDNSA-N	474.964	3.085	0	1	JGAF	
CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2cc(Br)ccc2F)C1	4051172	LHCSHQLIWAGRCC-SCWSEQNSSA-N	474.330	3.417	0	1	JGAF	
NCCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccccc21	13641409	YFFJFNNXJFVMIK-VWLOTQADSA-N	490.003	3.365	0	1	JGAF	
CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1	21289553	NZUXTCRYWPXTJA-UHFFFAOYSA-N	461.397	3.352	0	1	JGAF	
CN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1	29128813	BZUIGXZUUGQBLL-UHFFFAOYSA-N	494.987	3.350	0	1	JGAF	
CC(=O)O[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C)cc1	40913551	NVIDOXYQVXVJTA-LOSJGSFVSA-N	460.530	3.290	0	1	JGAF	
COc1ccc([C@H]2CN(NS(C)(=O)=O)C(=O)N2CCc2ccc(OC(F)(F)F)cc2)cc1	45320683	BUIOXJWBULUFSN-GOSISDBHSA-N	473.473	3.079	0	1	JGAF	
COC(=O)n1[nH]c(=O)c(-c2cc(OC)c(OC)c(OC)c2)c1-c1ccc(OC)c(OC(C)=O)c1	49071824	GJTNVKFFDDRGKA-UHFFFAOYSA-N	472.450	3.085	0	1	JGAF	
COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4ncc5c4CCCC5)cc3F)CC2)on1	72141193	DKGJAZUALDRUAE-CQSZACIVSA-N	467.501	3.027	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)c2ccc(F)cc2)C[C@H]1C	95693741	OZIBRDAYFOJMNO-XVTZWQNCSA-N	485.556	3.431	0	1	JGAF	
CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]1N2Cc1ccccc1F	95879490	YNXNGYNECFQRGQ-AFQFEXIYSA-N	493.554	3.484	0	1	JGAF	
CCC(=O)N1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC1CCCCC1	95879752	BJCNBCKLPFMAEC-MMTHZHQFSA-N	467.610	3.012	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]1CO2	95889396	ANALSCUBHFWUSP-UMXIMWEHSA-N	477.561	3.001	0	1	JGAF	
CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(C)c4)cc3C(=O)N2C)O1	95892458	WYPBPPMWJUYBBH-KAGYGMCKSA-N	466.538	3.156	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccc(F)c1	95900459	XOEUNFVLCGVFNC-OXPRRSNCSA-N	468.525	3.265	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1	95901158	KUKNCGQWKNNNLJ-NTYBTQPHSA-N	493.604	3.494	0	1	JGAF	
COc1ccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)c3ccc(OC)cc3)cc2)cc1	100101522	SHXVWUCTRLLQOE-LNWKWYTESA-N	450.560	3.499	0	1	JGAF	
CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(OCC)cc3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1	101373536	WLJCCELFDYWQQC-FZXMMJFKSA-N	481.593	3.033	0	1	JGAF	
CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC1)(C3)C2	101468586	ULBLUGNXSYNSPZ-ITYMFSOSSA-N	487.666	3.118	0	1	JGAF	
Cc1cc(NS(=O)(=O)c2ccc(-n3cnc4nc5c(c(C)c4c3=N)C(=O)CC(C)(C)C5)cc2)no1	101883768	NVJUANHMUCUJFO-UHFFFAOYSA-N	492.561	3.461	0	1	JGAF	
O=S1(=O)[C@H]2C[C@@H]3C=C[C@@]2(O3)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(C(F)(F)F)c1	169364849	FAAWNQALUCXMAA-WIYBCGNWSA-N	465.493	3.289	0	1	JGAF	
CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N(CCC(=O)C(=O)NC3CC3)C2=O)cc1	220627946	BUXHVNNYPWXFET-UHFFFAOYSA-N	452.551	3.438	0	1	JGAF	
C/C=C(\C)C(=O)O[C@@H]1O[C@@H]2C[C@@H]3[C@@](C)(CC[C@H]4CCO[C@@H]4O)[C@H](C)C[C@H](OC(C)=O)[C@]13[C@@]1(CO1)C2	255262128	RCMIEMHQDSMCOM-GMEATFCDSA-N	492.609	3.499	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O	299875448	CZGIHXSIXLCQQO-VEYUFSJPSA-N	494.632	3.276	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)[C@@H](O)c2ccccc2)N(C(=O)Cc2ccccc2OC)C1	299882159	PGKUPUOSNTXFML-VJUOEERUSA-N	468.594	3.262	0	1	JGAF	
CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(-n3cnnn3)cc2[nH]1	587141497	RHYLANXINPGFRE-SFHVURJKSA-N	463.926	3.397	0	1	JGAF	
CCOC(=O)[C@@]12CC[C@@](C(=O)OCC)(CC1=O)[C@]1(C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587599350	WUZMVUNJPFDGJK-ULBKPHCJSA-N	494.496	3.348	0	1	JGAF	
O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ccccc1S(=O)(=O)N1CCOCC1	587662190	WRRQIEOVBBBDGM-UHFFFAOYSA-N	465.506	3.213	0	1	JGAF	
COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)cc2C(=O)N1Cc1cccc(C)n1	1857600339	CZSJKHCGJOLSDZ-HXUWFJFHSA-N	472.553	3.105	0	1	JGAF	
CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(NS(C)(=O)=O)cn23)CC1	1857771636	ZFMNHYBSLMSNJE-UHFFFAOYSA-N	496.420	3.344	0	1	JGAF	
CSCC(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)NC3CC3)[C@H](O)[C@@H]1[C@H]2C	2356431231	IAVZUSMVEGDFAA-DAZKQMASSA-N	451.658	3.412	0	1	JGAF	
COc1cc([C@@H]2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)c(OC)c3O[C@H]2CO)ccc1O	2356741904	ATDOPNYLGJKJMF-UPVQGACJSA-N	494.452	3.467	0	1	JGAF	
CSc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCN(C3=CC=C[CH]N3)CC2)c1	2356825198	BIRGUXNOUWJJQC-MQSCRBSSSA-N	481.690	3.021	0	1	JGAF	
COc1cc(CCNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc(OC)c1	790997	ZHUNHZCWKBAAGB-ZCYQVOJMSA-N	496.608	3.033	0	1	JGAF	
CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2c(F)cccc2Cl)C1	4080963	CYZRQBCZXHJUKO-YROCYRMSSA-N	472.948	3.374	0	1	JGAF	
NC(=O)c1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1	13588667	XPCNRHXRSLMDEP-XMMPIXPASA-N	484.556	3.202	0	1	JGAF	
COc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2c(NC(=O)Nc4ccccc4)ccc(=O)n2C3)cc1	25434873	UTONYHFOLNCTQW-MSOLQXFVSA-N	494.573	3.309	0	1	JGAF	biogenic
O=C(NC[C@@H](c1ccccc1)N1CCN(C[C@H](O)COc2ccccc2)CC1)c1ccc(F)cc1	26159201	IVZIIWNEAMMPEW-BDYUSTAISA-N	477.580	3.354	0	1	JGAF	
COC(=O)c1ccc(S(=O)(=O)N(C)c2ccc(NC(=O)[C@](C)(O)C(F)(F)F)c(Cl)c2)cc1	40956666	ULBJHVVCMCYIST-SFHVURJKSA-N	494.875	3.204	0	1	JGAF	
COc1ccc(CNc2nc(N3CCC[C@H](CO)C3)nc3cc(OC)c(OC)cc23)cc1OC	82125921	OIXZWRFDNJQIIY-KRWDZBQOSA-N	468.554	3.485	0	1	JGAF	
COc1ccccc1CCNc1nc(N[C@@H]2CCCCNC2=O)c2cc(OC)c(OC)cc2n1	82130501	ZYMQJGHWGHLSQZ-GOSISDBHSA-N	465.554	3.391	0	1	JGAF	
CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C(C)C	82235455	WRPLTOVHBUNMAT-AGILITTLSA-N	486.657	3.139	0	1	JGAF	
O=C(N[C@@H]1COc2cccc(-c3ccc(CO)nc3)c2C1)c1ccc(OCC(F)(F)F)nc1	84688779	DXYBEOOKXLMROC-KRWDZBQOSA-N	459.424	3.311	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)c2ccccn2)C[C@H]1C	95686792	LNJYZEGHPUAFBW-QZTZHPFYSA-N	494.592	3.077	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@H](C)N(C)C[C@H]1C	95688392	GCVUEFRAKHDCHL-IMWIBFENSA-N	489.638	3.232	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95709954	QKEPHUDXETVGHR-CVNGOIGYSA-N	490.597	3.400	0	1	JGAF	
COc1cccc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@H](c4ccc(-c5cccnc5)cc4)[C@@H]3C2)c1	95875484	ZNJPETLGTWUMNC-GMQQYTKMSA-N	493.629	3.371	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CC3)CC[C@H]21	95887956	NQQWYEVBBHLDPR-ZEYPLWLESA-N	497.617	3.226	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F	95900698	UWAUWNPQHFTMFN-ZCXMQSQVSA-N	486.515	3.404	0	1	JGAF	
Cn1c(=O)n(C2CCN(C(=O)C(C)(C)N)CC2)c2c3nc(-c4cnc5ccccc5c4)ccc3ncc21	118533985	JEWYIIZPXAXOBR-UHFFFAOYSA-N	495.587	3.399	0	1	JGAF	
CC[C@@H](C)C(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2CC=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12	146289580	APLZBLFNWYLXRQ-CKNCEFQOSA-N	450.528	3.116	0	1	JGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](Sc3nc[nH]n3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	169338947	ZFZUKCHHTAIKHV-DXRQPORESA-N	483.502	3.024	0	1	JGAF	
COc1ccc(OC)c([C@H]2[C@H](C(=O)Nc3ccccc3OC)C(C)=Nc3nc(CCCO)nn32)c1	169689059	FXENSOQEMAONHR-PKTZIBPZSA-N	479.537	3.179	0	1	JGAF	
CCN(Cc1cn(Cc2ccc(Cl)cc2)nn1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	206953898	LVPQRWIZEODDPI-QHCPKHFHSA-N	487.942	3.259	0	1	JGAF	
Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)[C@@]2(C)CCCO2)o1	207374324	VWSXKWXISJLOQM-LADGPHEKSA-N	453.495	3.057	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1	299886787	XTQOXWPNLKWLSS-IZSMGAQTSA-N	482.625	3.097	0	1	JGAF	
O=C(c1ccc2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2c1)N1CCN(CCO)CC1	587075723	JMKZXQGKOWEXAC-QHCPKHFHSA-N	468.001	3.304	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2[nH]c(C)c(C(=O)OC)c2C)N[C@H](C)Cc2cc(Br)c(F)cc21	587795529	YAZKEAKICBYBNF-STFLBKPXSA-N	495.345	3.230	0	1	JGAF	
O[C@H]1CCCCCCCN=C2N=c3c(c(-c4ccc(N5CCOCC5)cc4)cn3CCCC1)=CN2	1772624821	UYSWRVPXWRGZTG-DEOSSOPVSA-N	477.653	3.194	0	1	JGAF	
O=S(=O)(CCC(F)(F)F)N[C@H]1CC[C@H](Nc2ncc3c(-c4ccccn4)n[nH]c3n2)CC1	1857580859	QIQPCENVWFVEST-JOCQHMNTSA-N	469.493	3.010	0	1	JGAF	
CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(C(=O)N(C)C)c1OC	1857597962	ADYXOSVZNXBMHU-UHFFFAOYSA-N	452.490	3.481	0	1	JGAF	
O=C1C(=O)N(CCCCn2cc(COc3cc(=O)oc4ccccc34)nn2)c2ccc(F)cc21	1857628469	YXBMUNHGKLUGPD-UHFFFAOYSA-N	462.437	3.112	0	1	JGAF	
CC(C)c1cc(NS(=O)(=O)c2ccn(C)n2)cc2c(C(N)=O)c(NC(=O)C3CC3)sc12	1857770781	BQLIWNWUEBRMGW-UHFFFAOYSA-N	461.569	3.006	0	1	JGAF	
COc1ccc2c(c1O)[C@]13CCN[C@@]14C[C@H]2O[C@]4(OC)[C@@H](OC)[C@@H](OC(=O)C=Cc1ccccc1)C3	2356784391	OKJXULSSFGSEHT-AONZWOMRSA-N	493.556	3.232	0	1	JGAF	
CSCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@H]2CC(=O)NC1CCCC1	2356833147	IEXUXOIBTHSUPN-ZTZISTBDSA-N	495.711	3.309	0	1	JGAF	
c1ccc(-c2ccc(CN[C@@H]3CO[C@@H]4[C@H]3OC[C@H]4n3nnnc3-c3ccc4c(c3)OCO4)cc2)cc1	2356842978	NALFIMIACXJBKY-PWGHIRGTSA-N	483.528	3.233	0	1	JGAF	
Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)Cc2ccccc2)c2ccccc21	12477748	QFUUEDGIPODTIF-IRLDBZIGSA-N	451.567	3.334	0	3	JGAF	
COc1ccc(-c2nc(C[S@](=O)CC(=O)NCCc3ccc(OC)c(OC)c3)c(C)o2)cc1	15944504	OIBLULFAQAPZNQ-MGBGTMOVSA-N	472.563	3.283	0	3	JGAF	
CCN(CC)C(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)[C@@H](CC(=O)NCc2ccco2)C1	61923560	DHRJDODCFYETNW-HXUWFJFHSA-N	467.566	3.486	0	3	JGAF	
COc1cc2c(Nc3cccc4c3OCCO4)ncnc2cc1OCCCN1CCOCC1	13559425	OZRSEWXAPSSYHQ-UHFFFAOYSA-N	452.511	3.254	0	1	JGAF	
CCCc1nc(COC)n2nc(O)nc2c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	13737979	IGZQCKVRQSZUAU-UHFFFAOYSA-N	456.510	3.367	0	1	JGAF	
Cc1ccc(CCCOCCS(=O)(=O)CCCNCCc2ccc(O)c3[nH]c(=O)sc23)s1	26969920	BBUIQTAEZIRYKH-UHFFFAOYSA-N	498.692	3.252	0	1	JGAF	
CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)C2	28955331	ATSXTPFBFRFWLC-UHFFFAOYSA-N	459.612	3.206	0	1	JGAF	
CC(C)c1ccccc1OC[C@H](O)CN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1	30534128	BAECPUJCWFNDCL-HXUWFJFHSA-N	450.576	3.132	0	1	JGAF	
NC(=O)c1ccc2c(n1)nc(NCc1ccccc1Cl)n2C[C@H](O)COc1ccccc1	49033853	AEXCNVYCEWQTBH-INIZCTEOSA-N	451.914	3.236	0	1	JGAF	
COc1ccc(-c2cnc3nc(N)nc(N4CCN(c5ccc(F)cc5)CC4)c3n2)cc1OC	66258904	FIMADXIOQUOJTE-UHFFFAOYSA-N	461.501	3.152	0	1	JGAF	
COc1ccc2nc(C)cc(-n3cc(CN4CCN(C(=O)c5ccc(F)cc5)CC4)nn3)c2c1	71281704	MELYRBUGLGYAJS-UHFFFAOYSA-N	460.513	3.230	0	1	JGAF	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1ccc(F)cc1)C3	82196255	VZKWLMCQNFSTMH-UHFFFAOYSA-N	466.435	3.204	0	1	JGAF	
CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NCC4CC4)nc3n(C)c2=O)c1F	84635712	FPDHGFQDRZBVLE-UHFFFAOYSA-N	463.510	3.247	0	1	JGAF	
NS(=O)(=O)c1cccc(Nc2nccc(-c3nn(Cc4cccnc4)c4ccccc34)n2)c1	84725380	LDBOYZUPWICGFP-UHFFFAOYSA-N	457.519	3.328	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CCC(F)(F)F)[C@@H](C)CO2	95687327	AKBYTIUDSKOAFY-TWOQFEAHSA-N	489.535	3.030	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C	95689665	JABHCOSNXLYONB-HMFYCAOWSA-N	491.633	3.141	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)Cc1ccncc1	95702202	HYWAXWIQAKBFQX-WZOHSFFVSA-N	496.633	3.044	0	1	JGAF	
CCC(=O)N1Cc2cc(C(=O)N3CCN(C)CC3)nc(-c3cccc(-c4cccnc4)c3)c2[C@H]1CCO	95793613	HQXRCGIIQGZURU-RUZDIDTESA-N	499.615	3.374	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@@H](C)c3ccccc3)[C@@H]2N1Cc1cccnc1	95879643	ZWWGCXVYTWAJSV-JTOBWAKYSA-N	484.600	3.318	0	1	JGAF	
O=C(NCc1cn(-c2ccccc2F)c2cc(F)ccc2c1=O)c1ccc(N2CCOCC2)nc1	96170200	XJJPXOIBQZNBJY-UHFFFAOYSA-N	476.483	3.431	0	1	JGAF	
COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1nccc(NC2CCCCC2)n1	103248436	YUMNAPKUBQCSKT-UHFFFAOYSA-N	460.604	3.055	0	1	JGAF	
COCCN(C)c1cc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)ccn1	114347292	YRNDLUNPBSSFMF-UHFFFAOYSA-N	485.548	3.071	0	1	JGAF	
CC(C)c1cc(-c2nn(COC(=O)[C@@H](N)C(C)C)c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O	115809824	YFLPZTYFEBETPU-QHCPKHFHSA-N	493.564	3.211	0	1	JGAF	
CC[C@@]1(C)c2[nH]nc(NC(=O)c3ncc(F)cc3F)c2CN1C(=O)[C@@H]1C[C@@H]2CCCN2C[C@@H]1C	148952342	RQAUDZGXNVMFPI-GDSLZEFTSA-N	472.540	3.423	0	1	JGAF	
CNC(=O)[C@@H]1NC2(CCN(C)CC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F	169700247	APXGCNZUGJHYPE-NRYAXDJKSA-N	491.394	3.288	0	1	JGAF	
COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CN4CCOCC4)CC3)cc12	226081374	CKXGDSJCBQWPFS-UHFFFAOYSA-N	452.530	3.416	0	1	JGAF	
COc1cc(NC2=Nc3nccn3[C@@H](Cc3ccccc3NC(C)=O)N2)cc(OC)c1OC	299856846	CHVMTQZQIFDKGF-FQEVSTJZSA-N	450.499	3.311	0	1	JGAF	
CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587340393	HKSLQCBQBNBSHZ-KJWPAHLWSA-N	482.464	3.171	0	1	JGAF	
COc1cc2c3c(c1)O[C@]1(C(=O)[C@H](c4ccc(O)c(OC)c4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O	587456359	UOGIPQBHFBYPCO-TYFWRAIDSA-N	476.437	3.166	0	1	JGAF	
C[C@@]1(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587533399	SRTBCBIGWHMIQE-QFIPXVFZSA-N	463.577	3.172	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(O)nc(=O)n(CCc3ccccc3)c2N)N1	587762358	XXQPUURBZFSWLX-CWTRNNRKSA-N	473.346	3.299	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)N1	587841978	SQLLPUIOQPPKQO-LHSJRXKWSA-N	482.419	3.148	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3nc(O)c(S(C)(=O)=O)cc32)N1	587847128	GBLSIICXDPIPDI-DGIBIBHMSA-N	455.349	3.206	0	1	JGAF	
CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@H]3c3cnc(O)nc3O)nc(Cl)nc21	963929233	UDXYBIXBABFQHI-INIZCTEOSA-N	453.890	3.120	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@]3(CCNC3=O)C2)c(-c2cncnc2)c1	1772627088	GVFAHPREGKIQTN-QHCPKHFHSA-N	498.465	3.406	0	1	JGAF	
CC(C)C[C@H](O)c1c(Oc2cccc(OC(F)(F)F)c2)cnc2c1c(=O)n(CCCO)c(=O)n2C	1857600819	AJESVGRAHQIBTH-INIZCTEOSA-N	497.470	3.248	0	1	JGAF	
Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)c(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O	1857639350	RFFWRRYGLIKNEX-CNEDASOKSA-N	473.485	3.248	0	1	JGAF	
CC(=O)[C@](O)(C(C)C)[C@@H]1OC(=O)[C@@H]2[C@@H]1O[C@@H]1C=C3C4=C([C@H](O)C[C@]3(C)[C@H]12)[C@@]1(C)CCC(=O)C[C@H]1CC4	2356622975	PPVRVPDJLWAGFQ-RNSXIHLKSA-N	498.616	3.065	0	1	JGAF	
CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1	4075585	QQHFEVSIYXOYOA-GPXNEJASSA-N	464.566	3.028	0	1	JGAF	
Cc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)o1	12472778	XRIBLZFXFUUGEL-OAQYLSRUSA-N	489.557	3.430	0	1	JGAF	
CCCCc1nn([C@H]2CCC[C@H]2O)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	13832694	IGJPOVOJDKIXNG-FCHUYYIVSA-N	459.554	3.369	0	1	JGAF	
O=C(NC1CCCCC1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2cccs2)c1=O	25224913	YVJQWKQAFJLKOO-CVEARBPZSA-N	476.624	3.172	0	1	JGAF	biogenic
COc1ccc(CCNC[C@H](O)COc2ccc(-c3nc(Br)c[nH]3)cc2)cc1OC	26014610	PMSQBOXWSLBYFG-KRWDZBQOSA-N	476.371	3.428	0	1	JGAF	
CCC(=O)O[C@]1(C(=O)COC(C)=O)[C@@H](C)C[C@@H]2[C@H]3[C@H](F)CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	27438165	IPQYXWWZPVJPCG-SNXDRNEYSA-N	490.568	3.283	0	1	JGAF	
CC(C)(O)Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2cc(CN3CCOCC3)ccc21	40954848	PRGUDNWYEAHEQM-UHFFFAOYSA-N	480.594	3.343	0	1	JGAF	
COc1ccc(-c2cc(-c3c(OC)cc(OC)c([C@H]4CCN(C)[C@H]4CO)c3O)n[nH]2)c(OC)c1	62224558	LIIRKJMRPQGWKE-LPHOPBHVSA-N	469.538	3.264	0	1	JGAF	
N[C@@H](CC(=O)N1CCN2C(=O)N(Cc3ccc(Cl)cc3)C[C@@H]2C1)Cc1cc(F)c(F)cc1F	64437248	NXSRYSZDAOLHKX-MSOLQXFVSA-N	480.918	3.166	0	1	JGAF	
Cc1nc2ccc(NC(=O)CCNC(=O)NCCOc3ccc(CCC(=O)O)cc3)cc2s1	84689523	FVQKLUULQXPDHM-UHFFFAOYSA-N	470.551	3.329	0	1	JGAF	
COc1cnc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cn1	84728207	XIEZGHCOLVZNLM-AWEZNQCLSA-N	460.412	3.222	0	1	JGAF	
NCCC[C@H](N[C@@H](CNC(=O)Nc1ccccc1)Cc1ccccc1)C(=O)NCc1ccccc1	95564705	FUCGIUKNBZSXBD-FTJBHMTQSA-N	473.621	3.433	0	1	JGAF	
CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3Cl)c2)cnc1N	95572437	OZYUKAKKGKFWMK-UHFFFAOYSA-N	452.323	3.193	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95688943	MYTMXMAZMZDXSF-YTZAWJCFSA-N	467.566	3.291	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2cc(-c3ccccc3)ccc2S1(=O)=O	95701804	KPTGPYKHLDIUOI-YDIMBITNSA-N	458.624	3.464	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CN(C(=O)c2ccc3c(c2)OCO3)C1	95867825	LTJLBXWGPUFOHD-QFIPXVFZSA-N	489.572	3.068	0	1	JGAF	
CO[C@@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO	95899041	BNYRIOADMGPGIR-YDHSSHFGSA-N	469.047	3.495	0	1	JGAF	
COc1ccc(CNC(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)CC5CC5)ccc4O[C@@H]3[C@H](CO)O2)cc1	95899936	FBZRNJNTPVXCBG-YDGNWZKSSA-N	480.561	3.135	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccnc1	95900580	OBJFROVCRIKTIC-YXOQKGKWSA-N	494.592	3.237	0	1	JGAF	
COc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(=O)n(C[C@@H](O)CO)[nH]c23)cc1	96269812	NRDJLBSSVZLBQY-MRXNPFEDSA-N	456.445	3.216	0	1	JGAF	
O=C(O)c1ccc(NC(=O)[C@H](CC2CCCCC2)n2cnc(S(=O)(=O)C3CCC3)c2)nc1	103241232	HFXDKQDCOWWEDC-SFHVURJKSA-N	460.556	3.453	0	1	JGAF	
O=C(c1nn(-c2ccc(Br)cc2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1	112931173	GFVNRAQSBJRWGV-UHFFFAOYSA-N	488.363	3.062	0	1	JGAF	
COC(=O)c1ccc(OC)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cccnc1	138160849	XBYWRKHXBUTUMD-UHFFFAOYSA-N	465.491	3.364	0	1	JGAF	
O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(CCOc2ccccc2)CC1	148904977	RYTNWKHCGPFJOE-UHFFFAOYSA-N	490.579	3.215	0	1	JGAF	
COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(N[C@H]4CCOC4)nc3c2)c2cnn(C)c2)cc1F	205061587	UEOXRBXYKVEYEB-SBUREZEXSA-N	494.502	3.370	0	1	JGAF	
O=C(Cn1cc(C[C@H](O)c2ccc(S(=O)(=O)c3ccccc3)cc2)nn1)c1ccc(F)cc1	299825840	CJZYHGMHHKFUEK-QHCPKHFHSA-N	465.506	3.409	0	1	JGAF	
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@@]12C	299847686	BHTRKEVKTKCXOH-CFALSZHHSA-N	499.714	3.397	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC	299875412	CXEAJKOYPBRHDH-MYUWPTQUSA-N	499.520	3.337	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]1(C)c1ncc(F)cn1	963062460	DAEUCDWJASPQQI-LLJLJFOGSA-N	470.501	3.358	0	1	JGAF	
COC(=O)c1ccc(/C=C/c2ccc([C@@]3(C)c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)cc2)cc1	963200526	DURTVEUBLXRBHP-HLDCDKEVSA-N	496.567	3.388	0	1	JGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@H](c2cccc(-c3cnccn3)c2)N1	963707476	YWEYYGBKVFIHEZ-KLJDGLGGSA-N	494.551	3.265	0	1	JGAF	
NCCCCN=c1nc2c(ncn2C2CCCC2)c(Nc2ccc(N3CCOCC3)cc2)[nH]1	1857762189	CQPNYQKGQFUXRX-UHFFFAOYSA-N	450.591	3.094	0	1	JGAF	
CS(=O)(=O)c1ccc(-n2cc(/C=C/C(=O)NCc3ccccn3)c(-c3ccncc3)n2)cc1	1857770815	OJORRPNBZOGXAU-BJMVGYQFSA-N	459.531	3.062	0	1	JGAF	
O=S(=O)(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCc2ccccc2C1)c1ccc(Cl)cc1	2356452295	LLAQWAVNTAWLJG-NWSQWKLXSA-N	460.043	3.387	0	1	JGAF	
C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@@H]2CC[C@@H]3C[C@@H]4C[C@H](O)C5(CCCC5)[C@@H]4N[C@@H]3[C@@H]2[C@@]2(O)C[N@@]12	2356475621	KBQLXGRPNBWQJD-CEJRBNTQSA-N	450.623	3.303	0	1	JGAF	
CCC(C)=CC(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@@]1(O)[C@@H](O)[C@@]1(C)CC[C@@H](O1)C(C)(C)C=C[C@H](C)C2=O	2356635382	YMEAIOHYSIGDJY-KGWRYYEKSA-N	464.599	3.468	0	1	JGAF	
C=CC(C)=CC[C@H]1[C@@](O)([C@@H](O)SC[C@@H](NC(C)=O)C(=O)O)[C@@H](O)C[C@H]2C(C)(C)CCC[C@]21C	2356796043	MTFOIHQNFFXXRF-SCHZJEEGSA-N	483.671	3.094	0	1	JGAF	
COc1cc([C@@H]2c3cc4c(cc3O[C@@H](N3CCOCC3)[C@@H]2C)OCO4)cc(OC)c1OC(C)=O	105524120	ASBSTGZTKLVUCD-LBEFLKDASA-N	471.506	3.177	0	3	JGAF	
CC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@H]23)c1	5433994	IECQDQHXLONTHA-OYNPSCLESA-N	450.451	3.135	0	1	JGAF	biogenic
O=C(O)[C@H](Cc1cccs1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	13438783	NXAVFGCSONIIII-HOTGVXAUSA-N	477.391	3.020	0	1	JGAF	
C[C@@H]1C[C@@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COC(=O)C(C)(C)C	13783354	JWRMHDSINXPDHB-ICCYWRFNSA-N	494.575	3.441	0	1	JGAF	
CCO[C@@H]1c2c(nc3cccc(OC)c3c2CC)-c2cc3c(c(=O)n21)COC(=O)[C@]3(O)CC	27197512	JBLRFWMHLJGCQI-NOZRDPDXSA-N	450.491	3.186	0	1	JGAF	
N=C(N)c1ccc(OCCCOc2ccc(C[C@H](NC(=O)c3ccccc3)C(=O)O)cc2)cc1	29558092	CTXMQXSXNXRYFZ-QHCPKHFHSA-N	461.518	3.244	0	1	JGAF	
O=C(O)c1cccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1	64540444	IGXYNXLDPYRZLG-UHFFFAOYSA-N	455.380	3.480	0	1	JGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C(C)C	82237014	ZYWFEEZZOQMSPM-VXKWHMMOSA-N	493.048	3.156	0	1	JGAF	
Cc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(C3CCN(C(=O)NC(C)(C)C)CC3)C2)CC1	87721767	XGNDDURCBKSKKR-JOCHJYFZSA-N	469.674	3.328	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(C(=O)C2CCC2)C[C@H]1C	95692744	FNBLPFIHIJQMKK-STSQHVNTSA-N	488.629	3.349	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95701385	SRWCIXUXRZGSNR-NPPFBWRTSA-N	464.628	3.281	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc1ccccc1)O2	95715800	XOQAGRGUPRAFCB-XPKHAYSGSA-N	451.567	3.036	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)Cc1ccncc1	95733634	ZECMXSZSTQYLBY-DFIYOIEZSA-N	492.620	3.355	0	1	JGAF	
CCNC(=O)c1cc2c(c(-c3cccc(-c4ccncc4)c3)n1)[C@H](CCO)N(S(=O)(=O)CC)C2	95868289	LZDIVIOBVXYZDR-QFIPXVFZSA-N	480.590	3.149	0	1	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(Cl)c2)O1)NCc1cccc(F)c1	95885155	NKUSKURMHWVQDD-JLLPCOHGSA-N	476.976	3.295	0	1	JGAF	
O=C(CC1CC1)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2	95900422	HDZKHFXEQLFVHO-YZDMAOCNSA-N	476.573	3.395	0	1	JGAF	
COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCn3cc(-c4ccccc4)nn3)O[C@@H]2CO)cc1	95905224	UUZPIDYGQWUWPP-MQSCRBSSSA-N	451.527	3.074	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5ccccc5)C[C@@H]3N4)cc2)cc1	100106816	UKFKVMSWOORXPH-LNWKWYTESA-N	461.587	3.184	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)[C@@H]1C(=O)OCC(=O)N1CCCC[C@H]1CC	102680532	NEYCXMCONNGZAL-CQIWKGOCSA-N	450.532	3.055	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1ccc([S@@](C)=O)c(=O)cc1[C@@H](NC(=O)[C@H]1C[C@@H]1C)CC2	103016458	YAXNMFYYWVWURY-MACRFEQFSA-N	471.575	3.237	0	1	JGAF	
CCC[C@@H](SC(=O)CCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O	103225200	KSJBLYPOUBNQEG-SECBINFHSA-N	459.112	3.455	0	1	JGAF	
CN1CCN(CCCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2c(F)cccc2Cl)CC1	104282761	HKBNNGRTOBGJBO-JTHBVZDNSA-N	458.965	3.325	0	1	JGAF	
CC[C@@H](NC(=O)c1cc(C(=O)N2CCN(c3ccccn3)CC2)n2c1COCC2)c1ccccc1	146095437	DVESKSPCCGNQPR-JOCHJYFZSA-N	473.577	3.257	0	1	JGAF	
CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cc5ccc(C(N)=O)cc5[nH]4)c3)cc2C1	167956439	OGBCEWLJMNHRGZ-UHFFFAOYSA-N	481.556	3.437	0	1	JGAF	
COc1cc(OC)cc(N(CCCNS(C)(=O)=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204154232	FIQVXPKIJWECRH-UHFFFAOYSA-N	496.593	3.125	0	1	JGAF	
O=S1(=O)[C@@H]2C[C@H]3C=C[C@@]2(O3)[C@H](O)[C@H](Cc2ccccc2)N1Cc1cccc(C(F)(F)F)c1	299812516	FAAWNQALUCXMAA-YHINDDMVSA-N	465.493	3.289	0	1	JGAF	
CC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@H]1OC(C)=O)Cc1c-3nc2ccccc2c1-c1ccncc1	299868585	RWEMBADZFKBZNF-NAKRPHOHSA-N	497.507	3.073	0	1	JGAF	
CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc3c(cc2[nH]1)OCC(=O)N3	586937600	QQVQNJPJQJPJAL-CQSZACIVSA-N	460.581	3.283	0	1	JGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(F)c(F)cc3[nH]2)c1	586944289	QYKFNFDKLZOYNV-UHFFFAOYSA-N	468.913	3.452	0	1	JGAF	
Cc1nn(C)c(C)c1[C@]1(CN2CCOCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587336607	AGGZNYQBONXKES-AHWVRZQESA-N	465.525	3.468	0	1	JGAF	
CN1CCN(S(=O)(=O)c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)CC1	587609746	VZBWLEIQHLOZIO-RCZVLFRGSA-N	480.542	3.031	0	1	JGAF	
CCn1ncc([C@@]2(CN3CCOCC3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587764793	QYSRCQXDDOJFJD-SZNDQCEHSA-N	451.384	3.223	0	1	JGAF	
CN1CCc2c(Br)cccc2[C@@H]1c1cccc(OCC(=O)N2CCC(O)CC2)c1	963279331	HGYMGUIJQANDTA-QHCPKHFHSA-N	459.384	3.389	0	1	JGAF	
CC1CCN([C@@H]2[C@H](CN(Cc3ccc(F)cc3)Cc3ccc(F)cc3)O[C@@H](CO)[C@@H]2O)CC1	2356444693	FIWCUDWIKSXNDB-SSUZURRFSA-N	460.565	3.188	0	1	JGAF	
CC1=C(CO)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@H]3[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	2356529478	IGFKUMFULSVXQU-IHQWHGDESA-N	470.606	3.401	0	1	JGAF	
C[C@H](CCC[C@@H](CO)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356865050	WJAIFDIPOPXOPB-PGDHMDCYSA-N	466.659	3.447	0	1	JGAF	
CCc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)c1	103972358	GLKAIKRKWWGHPZ-MWTRTKDXSA-N	455.580	3.338	0	3	JGAF	
CC(=O)N1CCC2(CC1)C[C@@H](NC[C@H]1CCCO1)c1cc(C(=O)NCc3ccccc3N)ccc1O2	787856	ZAODWGLUKHGWGR-RCZVLFRGSA-N	492.620	3.172	0	1	JGAF	
CCOC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C(C)(C)N	27871080	JPJHDANJJZBWIE-RPBOFIJWSA-N	489.616	3.285	0	1	JGAF	
C[C@@H](NC(=O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1)c1ccccc1	29470689	XEXSEVKNWZBLNW-GGAORHGYSA-N	464.562	3.351	0	1	JGAF	
CC[C@H](NC(=O)[C@@H](NC)C(C)(C)c1cn(C)c2ccccc12)C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C	36419213	OYJLLIBVCSDTHM-LOKBLVCQSA-N	498.668	3.453	0	1	JGAF	
O=c1c2ccccc2cc2n1Cc1c-2nc2cc3c(cc2c1CNCCCN1CCOCC1)OCCO3	58563488	XESGPGMPESNGHH-UHFFFAOYSA-N	498.583	3.162	0	1	JGAF	
Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCc5ccccc5CC4)CC3)CC2)ccn1	68200732	ROIWDPBJIDVJNS-UHFFFAOYSA-N	465.617	3.060	0	1	JGAF	
Cc1c2c(n3c1CCN(C(=O)CN(C)C)CC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O	71340416	YJVDCTGLGPKKKY-KRWDZBQOSA-N	493.652	3.177	0	1	JGAF	
CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C(C)C	82236499	MHPFZJYGZATDQR-LOSJGSFVSA-N	494.636	3.122	0	1	JGAF	
COc1ccc(C(=O)N2CCOCC2)cc1CSc1nc2cc(F)ccc2n1CC(=O)O	84654134	CSBBYBLSMFXROG-UHFFFAOYSA-N	459.499	3.033	0	1	JGAF	
O=C(NC(CO)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2	95597524	QRWHTFOBWGXHMR-UHFFFAOYSA-N	452.457	3.121	0	1	JGAF	
CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cccc(Cl)c3)C4)cc2)CC1	95604403	CEGGSGVNPIERPE-UHFFFAOYSA-N	478.984	3.152	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C3=CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95702579	AONCZUODVALRMV-HMFYCAOWSA-N	458.603	3.309	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95711728	HLWQBWVHAFMNAR-BULGAWEHSA-N	490.597	3.400	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95731603	OSFPASGWEYOZJM-JKSBSHDWSA-N	472.561	3.159	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCCCC5)C[C@@H]34)cc2)c1	95797414	IWDQWLXVEJALSO-WEWMWRJBSA-N	489.616	3.133	0	1	JGAF	
Cc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)O)O[C@H]1CO2	95889261	URAYWVCNRSIXCX-SCWSEQNSSA-N	453.495	3.494	0	1	JGAF	
O=C(O)COc1cc(Cl)ccc1C(=O)NCc1ccc(I)cc1F	96174857	ATJRPHWOUZQPIU-UHFFFAOYSA-N	463.630	3.477	0	1	JGAF	in-vitro
Cc1ccc(-c2cc3c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)[nH]c3[nH]2)cc1	101061376	OAUFPDQMACFAMN-UHFFFAOYSA-N	463.969	3.469	0	1	JGAF	
O=C(O)c1cn2c(COCc3ccccc3)coc3c(N4CCNCC4)c(F)cc(c1=O)c32	101271776	WTPULZGSCQKBJH-UHFFFAOYSA-N	451.454	3.009	0	1	JGAF	
N#Cc1ccc(-n2ccc3cc(C(=O)N4CC(N5CCN(C(=O)c6nccs6)CC5)C4)ccc32)cc1	114832511	IANUAMWWVWNYSQ-UHFFFAOYSA-N	496.596	3.241	0	1	JGAF	
COC(=O)COc1ccc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)cc2)cc1	115655603	QCCTXSQALRSCOS-AREMUKBSSA-N	460.461	3.190	0	1	JGAF	
COCC(C)(C)n1c2cnccc2c2cnc(Nc3ccc(N4CCC(N(C)C)CC4)nn3)nc21	117681928	BWGILDDNRMWJCH-UHFFFAOYSA-N	475.601	3.425	0	1	JGAF	
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)C1	138185692	KKJFBZYVMWSSOY-DLMIMKPCSA-N	474.638	3.367	0	1	JGAF	
Cc1ccc(-c2noc(C3CC(N4CCN(C)CC4)C3)n2)cc1NC(=O)c1cnc2ccccn12	144103286	AXOIMIICKSYXMT-UHFFFAOYSA-N	471.565	3.438	0	1	JGAF	
CC(C)[C@@H](NC(=O)N[C@@H]1CC[C@@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1	200491235	OHILZTIHDULTLZ-FIXDAVPBSA-N	466.022	3.023	0	1	JGAF	
COCCn1cc(-c2cnc(N3CCOCC3)c3nc(COc4ccc5ccccc5n4)cn23)cn1	584905001	FTYUTNBYQHNWNV-UHFFFAOYSA-N	485.548	3.203	0	1	JGAF	in-vitro
COc1cccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c12	586944467	RSOQQKFCTULKDT-UHFFFAOYSA-N	462.959	3.183	0	1	JGAF	
CN1CCN(c2ccc3nc(-c4cc(S(=O)(=O)NC5CC5)ccc4Br)[nH]c3c2)CC1	586951708	VWOFCWIJYHQQIY-UHFFFAOYSA-N	490.427	3.185	0	1	JGAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(Br)cc(C)cc4[nH]3)cc2)CC1	586956666	RJCHLLDXZCZBQT-UHFFFAOYSA-N	477.384	3.154	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CN1CCN(C(=O)c2ccccc2)CC1	587869625	LQEYQDNQPIJPME-UHFFFAOYSA-N	473.455	3.071	0	1	JGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccc(F)cc5[nH]4)CC3)cc21	653700465	BFIAYABTACSAFI-UHFFFAOYSA-N	467.476	3.196	0	1	JGAF	
CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3ccnc(NCCCCCN)c3)cc12	653912238	ZSONBXMJNQXXKS-UHFFFAOYSA-N	486.686	3.392	0	1	JGAF	
CC(=O)c1ccc2c(c1)C1(CCN(c3cnccn3)CC1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962637311	RKDDNTMCVPXICJ-FQEVSTJZSA-N	466.538	3.421	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]1(C)c1csc(N)n1	963058943	AVLCDNBPYMUJKC-KXNSMUHISA-N	472.567	3.468	0	1	JGAF	
CC(=O)N1CCC(N[C@@H]2CC(C)(C)[C@@H]3C[C@](C)(O)CC[C@]32CCC(=O)NCc2cccnc2)CC1	2356837552	LKTAUTNEYUIYOU-XSRCTALUSA-N	484.685	3.415	0	1	JGAF	
CNCC(=O)N[C@@H]1CCN2C(=O)c3cc(C=Cc4ccc(C(C)(C)C)cc4)ccc3NC(=O)[C@@H]2C1	2356850534	PQWWYCHIHLAXNR-QPPBQGQZSA-N	474.605	3.415	0	1	JGAF	
Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)cc1CC2	9441854	GSPXOIPGRPBQGP-QGZVFWFLSA-N	490.560	3.435	0	1	JGAF	
N=C(N)c1ccc2[nH]c(-c3cc([C@H](CC(=O)O)C(=O)O)cc(-c4ccc(CO)s4)c3O)nc2c1	14956970	SJGULTNSVMNQTN-ZDUSSCGKSA-N	480.502	3.083	0	1	JGAF	
COc1cc(C)c(Sc2cnc(NC(=O)C3CC3)s2)cc1C(=O)N1CCN(C(C)=O)CC1	36184883	SGLIHNHGVBCTKU-UHFFFAOYSA-N	474.608	3.264	0	1	JGAF	
CCN[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2(C)C	40934751	QHRCPVIDQNJAIN-PLMTUMEDSA-N	474.593	3.357	0	1	JGAF	
CC(C)[C@@H](C)[C@H]1O[C@H]1[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	44156982	XOSHHFGXQBEREG-VQPOEUCVSA-N	476.654	3.002	0	1	JGAF	
O=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(-n2cccn2)cc1	49072979	SSBTXFRGIJAASG-UHFFFAOYSA-N	468.439	3.237	0	1	JGAF	
C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1N(C)C)c1ccc(NS(C)(=O)=O)c(F)c1	60326579	KNFKWUBYODUICL-LLVKDONJSA-N	462.469	3.097	0	1	JGAF	
N[C@@H](CC(=O)N1CCN2C(=O)N(c3ccc(Cl)cc3)C[C@H]2C1)Cc1cc(F)c(F)cc1F	64436859	IYTSPLMTRYTNAZ-NVXWUHKLSA-N	466.891	3.170	0	1	JGAF	
COc1cc2c(cc1N1CCN(C)CC1)N(S(=O)(=O)c1ccc3ccccc3c1)CCC2=O	66263751	AMYPFPOCEWHTIS-UHFFFAOYSA-N	465.575	3.382	0	1	JGAF	
COc1ccc(Oc2nc(NC[C@H]3CCCO3)nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1	82066585	YDQHAKIXNBFRHO-LJQANCHMSA-N	486.573	3.321	0	1	JGAF	
COCC(=O)N(C)CCN(C)c1nc(NCCCc2ccccc2)c2cc(OC)c(OC)cc2n1	82118171	FDZHZHYFUOFSPZ-UHFFFAOYSA-N	481.597	3.233	0	1	JGAF	
COCC(=O)NCC(C)(C)CNc1nc(NCc2ccccc2)c2cc(OC)c(OC)cc2n1	82119490	CNQLIVINEUYENX-UHFFFAOYSA-N	467.570	3.460	0	1	JGAF	
COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(=O)[C@@H]1[C@@H](C)[C@H]1C(=O)O	95562320	ZXGLREMHQRTJAV-LPINMEDASA-N	488.562	3.139	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1	95571043	IXRCFMPTAPNMLY-SYYKKAFVSA-N	484.528	3.377	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(C)=O)CC31CN(Cc2ccc(Cl)cc2)C1	95664030	KRDDKDDFMRKMHZ-QFIPXVFZSA-N	453.970	3.489	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C	95690007	SZRRAHWFAJRXLY-IUKKYPGJSA-N	488.629	3.349	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)NC[C@@H](C)[C@@H](OC)CN(C)C3=O)cc1	95690119	WEWHHSRLSBIWPH-QZMQVMSPSA-N	455.555	3.041	0	1	JGAF	
CCC(=O)N1CC2(CCN(Cc3cccnc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	95868494	PYIUXCISQAQRCR-HSZRJFAPSA-N	462.594	3.401	0	1	JGAF	
CCN1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1Cc2ccccc2C1	95879203	SNQYFPBCMASISB-QAPZTRRTSA-N	473.617	3.073	0	1	JGAF	
CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1	103194938	WBIUGFLLZQDQLY-UHFFFAOYSA-N	462.531	3.131	0	1	JGAF	
CC[C@@H](C)[C@@H](NC(=O)O[C@H]1C(=O)c2ccc(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2)C(=O)OC	195463795	HHKOLZVBIBQRSZ-IJFSIQQDSA-N	485.489	3.423	0	1	JGAF	
NC(=O)[C@@H](c1ccccc1F)N1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1	205012514	FDJBEPMFVNNAST-HOYKHHGWSA-N	472.524	3.185	0	1	JGAF	
O=c1nc(OC[C@@H]2COc3ccccc3O2)cc2n1CCc1cc(OC[C@H]3CCCO3)ccc1-2	209698355	FQPSTUOCRVNDAG-UXHICEINSA-N	462.502	3.243	0	1	JGAF	
CC(C)[C@H]1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CCN1	221276521	XVRFIUSGDOJQMI-HXUWFJFHSA-N	474.613	3.407	0	1	JGAF	
CCCc1nn(C)c2c(=O)nc(-c3cc(C4=CC[C@H](C(=O)NO)CC4)ccc3OCC)[nH]c12	224512814	DRHPBWLHHFRCIG-HNNXBMFYSA-N	451.527	3.364	0	1	JGAF	
CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](O)/C=C\[C@](C)(O)C[C@H](C)C/C=C/[C@H]3[C@@H]1O	257555290	UMHVFKLUODBPSC-QMLLSQHDSA-N	451.607	3.311	0	1	JGAF	endogenous,in-man
COc1cnc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2c1	299857632	FSDVIKPFFCMUOP-UHFFFAOYSA-N	475.549	3.169	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)cnc3[nH]2)C(C)C)cc1	586933684	WDJLDNLSOZIQNO-KRWDZBQOSA-N	480.388	3.032	0	1	JGAF	
COC(=O)CC[C@H](N)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1	587258322	GUQQXHBJXBPZTQ-AWEZNQCLSA-N	456.446	3.336	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)CNC(=O)c3cccnc3)c(=O)c3ccccc23)cc1OCC	587670884	JBPMJQUHZBJBNU-UHFFFAOYSA-N	472.501	3.326	0	1	JGAF	
COC(=O)c1c(C)[nH]c(C(=O)C[C@]2(C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587790053	GIWBJNPBVKJXGW-STFLBKPXSA-N	495.345	3.495	0	1	JGAF	
CCOC(=O)C1CC(=O)C([C@@]2(C3CC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)C(=O)C1	587796992	LIYSYCNJPBEEFJ-YWXRPZOFSA-N	466.347	3.455	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(C)(=O)=O)cc2N2CCOCC2)N1	587849208	KISRKNMVEKAKKZ-YEJXKQKISA-N	483.403	3.452	0	1	JGAF	
CNC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3ccc(Cl)cn3)cc(F)c1F)NC(=N)S2	1857574466	ZGDXVGJMLHLEPG-KPOBHBOGSA-N	465.913	3.257	0	1	JGAF	
Cn1nc(C2=C(c3cn(CCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2ccccc21	1857591311	RLPWMOBHRRCAES-UHFFFAOYSA-N	450.502	3.382	0	1	JGAF	
Cn1cnc(-c2cnc(N)c(O[C@@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c2)c1	1857641109	BCBOSJKHVGJHKV-VQIMIIECSA-N	479.434	3.133	0	1	JGAF	
CCCNC(=O)c1ccc2c(ccn2-c2ncc3c(n2)N(c2ccn(C)n2)[C@@H](CC)C(=O)N3C)c1	1857753012	IFQFOKVMLCZSRF-SFHVURJKSA-N	472.553	3.187	0	1	JGAF	
CC1=CCC[C@@H]2[C@]1(C)[C@H](O)[C@H](OC(=O)c1cccnc1)[C@@](C)(O)[C@@]2(C)C=CC1=CC(=O)OC1	2356673625	RWNSVOOPOYYRLS-KTAKVDMXSA-N	453.535	3.141	0	1	JGAF	
CC(C)CN1C(=O)C[C@@]2(C(=O)N(C)c3ccc(NS(=O)(=O)C4CC4)cc32)[C@@H]1c1ccccc1	203470117	YJIVNNXDJNZCEV-ZCYQVOJMSA-N	467.591	3.435	0	3	JGAF	
CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCN2CCOCC2)c1	772059	KKIIWONHHXCECX-GMAHTHKFSA-N	457.958	3.279	0	1	JGAF	
COc1cc(C2=Nc3c(c(C)nn3-c3ccccc3)[P@](=O)(N3CCOCC3)O2)cc(OC)c1OC	3182797	MNTUYCXCFPWCSA-PGUFJCEWSA-N	498.476	3.466	0	1	JGAF	
COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCCn3ccnc3)CC(=O)N12	15956341	VCMLSNZOEQJSJU-GJZUVCINSA-N	469.545	3.148	0	1	JGAF	biogenic
O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2cccnc2)cc1)c1cnc2ccccc2c1	26189759	HOOJNACMGWJRMJ-QFIPXVFZSA-N	478.574	3.003	0	1	JGAF	
CC(=O)O[C@H]1CO[C@@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H]1OC(C)=O	26499134	GTVHXHHTVLNHNP-MELADBBJSA-N	452.088	3.498	0	1	JGAF	
CCCCN(C(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21)c1ccc(C(=O)OCCN(C)C)cc1	28756413	QUMKJYJSFBLOLV-XPNTWCBSSA-N	490.670	3.264	0	1	JGAF	
COc1ccc([C@@H]2CC(=O)[C@@H](C)[C@@H](c3ccc(OC)cc3)N2C(=O)CN2CCN(C)CC2)cc1	40406815	XVFSJTAUHZXSRW-WMEMMNBJSA-N	465.594	3.171	0	1	JGAF	
N[C@H]1[C@@H](N)[C@@H](OCc2ccccc2)O[C@@H](COC(=O)Nc2ccccc2)[C@@H]1OCc1ccccc1	40640096	NTQJVHGLALEUBV-BONDPLATSA-N	477.561	3.417	0	1	JGAF	
CS(=O)(=O)c1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2	40956267	WHHQPBQWWSSETM-QUCCMNQESA-N	454.548	3.156	0	1	JGAF	
Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2nc(-c3ccccn3)sc2n1	66102688	CNLMRCWINTWWLY-UHFFFAOYSA-N	481.969	3.112	0	1	JGAF	
COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3cccnc23)CC1	73165000	OVPJHYYRCSOARR-UHFFFAOYSA-N	454.596	3.124	0	1	JGAF	
C[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N1CCCNCC1	82070732	RGNFCIKOFMPWKH-LLVKDONJSA-N	478.393	3.319	0	1	JGAF	
CN(C)CCOC(=O)CNC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	82072351	YSQFHDVXZMBJSZ-UHFFFAOYSA-N	453.339	3.214	0	1	JGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@@H](C)CC	82236734	DKEWCFUNFQHJQT-WEYGHZABSA-N	493.048	3.156	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C(=O)c1ccc(OC)cc1	95563692	PZYVBEPUAGWCRX-NDEPHWFRSA-N	482.492	3.319	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)Cc1ccncc1	95702196	HYWAXWIQAKBFQX-RLSLOFABSA-N	496.633	3.044	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95710825	YKNSDRHVWVPHRJ-JKSBSHDWSA-N	472.561	3.159	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccc(Cl)cc3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21	95893213	SDVZNQMNQVCLRJ-ILZDJORESA-N	458.898	3.448	0	1	JGAF	
CO[C@H](CN(C)C(=O)C1CC1)[C@@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CO	95898909	GUZASBNVYSIPQO-QMTMVMCOSA-N	459.509	3.440	0	1	JGAF	
COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CCn2cc(-c3ccccc3)nn2)O[C@@H]1CO	95905098	NDVPIYMUFIVVFZ-JXHRLWIKSA-N	451.527	3.074	0	1	JGAF	
CCCCNCCCCNC(=O)c1cc([123I])c(NC(C)=O)cc1OC	101088972	IOSOQBWDLGVQSI-UTFYOAIGSA-N	457.346	3.158	0	1	JGAF	
Cc1ccc(-n2nc(C3CCN(CC4CC4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1	145883948	MQXUFDAYFYXIIU-UHFFFAOYSA-N	456.554	3.460	0	1	JGAF	
Cc1nnc2c(NC(C)C)nc(-c3nc4cnc(N5CCOC[C@@H]5C)cc4n3Cc3ccccn3)cn12	209400998	SJMFHBQDKBQDTQ-KRWDZBQOSA-N	498.595	3.333	0	1	JGAF	
CO[C@@H]1CCC[C@H](C(=O)CN2CCC[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)OC(C)(C)C)C1	253791949	UHFGEKKRWIBCPB-WBADGQHESA-N	472.626	3.294	0	1	JGAF	
COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccnc(N2CCOCC2)c1	261175754	UTUJLEWRIPQVBW-FQEVSTJZSA-N	480.496	3.074	0	1	JGAF	
CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	299876554	FWPDMIPZLZIMJB-UQIDSAAFSA-N	477.901	3.244	0	1	JGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2ccco2)C1	299887819	ZNADSJIHNOAYER-DNVJHFABSA-N	481.593	3.114	0	1	JGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(F)cc(F)c3[nH]2)c1	586944298	RGOCFWHEHJBSQR-UHFFFAOYSA-N	468.913	3.452	0	1	JGAF	
N=c1[nH]cc2nc([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc-2[nH]1	587011029	QBBYSKSHDFZDJT-RKQGAVKDSA-N	477.950	3.347	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1	587839058	GDDFJTPLVQDRJU-RNODOKPDSA-N	469.376	3.233	0	1	JGAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CN1CCN(c2ncccn2)CC1	587867180	XLMUJCZILUJWOE-UHFFFAOYSA-N	460.460	3.220	0	1	JGAF	
COC(=O)C(C(=O)OC)c1cc(OC)n(C[C@@H](c2cccc(Br)c2)N(C)C)c1OC	587941938	YIXQIBKFGRQVEK-INIZCTEOSA-N	483.359	3.000	0	1	JGAF	
Cc1[nH]c2ccccc2c1[C@]1(C(=O)N2CCOCC2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962731288	RISHYVRMQZQWPO-HYBUGGRVSA-N	471.479	3.224	0	1	JGAF	
C[C@]1(c2ccc(OC(F)(F)F)c(C(F)(F)F)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963226963	YZMOREKEQNYOIS-NJSLBKSFSA-N	488.388	3.349	0	1	JGAF	
Cc1cc(C2=NN([C@H]3CC(Br)=NO3)C(=O)Cc3cc4c(cc32)OCCO4)cc(C)c1N	1772619257	JVERKRIPLWWICO-HXUWFJFHSA-N	485.338	3.249	0	1	JGAF	
C[C@H]([C@H]1C[C@](C)(O)[C@](C)(O)C(=O)O1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C	1772632812	KHZWNIFOVRAADX-INIVLATKSA-N	476.654	3.351	0	1	JGAF	
COCCS(=O)(=O)Nc1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2	1857637606	CYXPQVSTQNRNSH-ZDUSSCGKSA-N	492.623	3.219	0	1	JGAF	
CC(C)(O)[C@H]1Cc2c(cc3oc([C@H](O)C4(CNC(=N)N)CCCC4)cc(=O)c3c2OC2CCCC2)O1	2356292467	HOBZSQKECZPOBW-QPPBQGQZSA-N	499.608	3.266	0	1	JGAF	
CC(=O)O[C@H]1[C@@H]2C[C@H](OC(=O)c3ccccc3)[C@]3(CO)[C@H](OC(C)=O)CC[C@H](C)[C@]13OC2(C)C	2356454510	ODHUPEOSJSURJK-MDINWPKHSA-N	474.550	3.052	0	1	JGAF	
CC(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]2Cc3c(cc(-c4cccnc4)oc3=O)O[C@@]12C	2356799200	UCUFMEMASFFHAG-VYWPMRIESA-N	483.561	3.123	0	1	JGAF	
COc1ccc(N2C(=O)CC[C@@H](C(=O)N3CCC(C(N)=O)CC3)[C@@H]2c2ccc(F)cc2)cc1	4078687	VYDAEZRARBZIHC-GGAORHGYSA-N	453.514	3.043	0	3	JGAF	
COc1cc(OC)cc(C(=O)NCC2CCN(C(=O)C(=O)c3cc4ccccc4o3)CC2)c1	199720159	MBCBIAUFDJUKOO-UHFFFAOYSA-N	450.491	3.301	0	3	JGAF	
CC1(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]543)[C@@]2(C)[C@@H](O)C[C@H]1O	299872553	BBSPXZBAZKHYLF-WNJNENETSA-N	458.551	3.185	0	3	JGAF	in-vitro
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC[C@@H]2C(=O)N2CCC(C(=O)O)CC2)cc1	28359310	VFYPYQRFVBPAGZ-HSZRJFAPSA-N	492.576	3.496	0	1	JGAF	
N=C(N)NCCC[C@H](C(N)=O)N(Cc1ccccc1)Cc1cc(-c2ccccc2Cl)on1	29559528	CFRQLJSMLUMZET-HXUWFJFHSA-N	454.962	3.114	0	1	JGAF	
O=C(NOCCCO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F	34311542	PWJVGVUKOYIXGI-UHFFFAOYSA-N	466.197	3.496	0	1	JGAF	
CCO[C@@H](C1=C[C@@H]2C(c3ccc(OC)cc3)=NN(c3ccccc3)[C@H]2N=C1)[C@H](OC)[C@@H](O)COC	40394424	FYNYBKRHJQNNEN-BDYXOVRASA-N	479.577	3.300	0	1	JGAF	
O=C(COc1cccc(F)c1C(=O)N1CCC[C@H]1Cc1ccccn1)N[C@H](CO)Cc1ccccc1	49069178	KJRBPFSMQIDEAN-GOTSBHOMSA-N	491.563	3.167	0	1	JGAF	
CNC(=O)c1cc(Oc2ccc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)cc2)ccn1	58563960	VQIBSZYZJIEVJB-UHFFFAOYSA-N	459.550	3.233	0	1	JGAF	
Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3C[C@H]4CC[C@@H]3CN4)c(Cl)c2)n1	72124777	KXEVSPQLDCBMPG-IAGOWNOFSA-N	462.945	3.401	0	1	JGAF	
COc1cc2nc(N3CCN(c4cc(C)ccc4C)CC3)nc(NC[C@H](C)O)c2cc1OC	82129611	NMGIQQVLCHZVRZ-SFHVURJKSA-N	451.571	3.383	0	1	JGAF	
O=c1c(NCc2cccc(OC(F)(F)F)c2)c2n(c(=O)n1Cc1ccc(F)cc1)CCN2	82204733	IFFYJJHYDZCNIU-UHFFFAOYSA-N	450.392	3.134	0	1	JGAF	
Cc1nn(-c2ccccc2)c2sc(C(=O)N[C@@H](C)CN3CCN(c4ncccn4)CC3)cc12	84425529	XXVLAXRNSXALSX-KRWDZBQOSA-N	461.595	3.126	0	1	JGAF	
CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(OC(F)(F)F)cc3)CCCCC2)CC1	95583258	IXFWDBJRUPITNV-UHFFFAOYSA-N	491.576	3.375	0	1	JGAF	
C[C@H](NC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]2N1C)c1ccccc1	95665784	UHLYKTSJSJMFRM-GBVRQCOHSA-N	461.537	3.125	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C	95687419	MSFDHOMVTQPFLT-XFQAVAEZSA-N	460.600	3.108	0	1	JGAF	
COc1ccccc1-c1csc2nc(N3CCC[C@H](C(N)=O)C3)nc(N3[C@H]4CC[C@H]3COC4)c12	146355578	JSEDTJAWDPAQLA-ULQDDVLXSA-N	479.606	3.436	0	1	JGAF	
Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1C[C@H](O)C[C@H]1C(=O)O	169709023	HKQWRPBPKJYWBK-XLIONFOSSA-N	495.971	3.188	0	1	JGAF	
Cc1ccc(-c2noc(CNC(=O)[C@H]3CC3(F)F)n2)cc1NC(=O)c1cnc2ccccn12	206109057	ILZBWSFFVJCHLO-CQSZACIVSA-N	452.421	3.216	0	1	JGAF	
COc1ccc([C@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C[C@H]2N)cc1	253649304	ZVHZQCDKKKLLDE-VQIMIIECSA-N	455.461	3.253	0	1	JGAF	
CCNC(=O)c1cccc(COc2ccc3c(c2)CN2C(=O)CN(C4CCCC4)C(=O)[C@H]2C3)c1	473092820	SLBMSNWJEBZFIR-XMMPIXPASA-N	461.562	3.053	0	1	JGAF	
COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4cc(S(=O)(=O)NC(C)C)c[nH]4)nc3c2)cc1	586934964	BPGCQTXTSHUTRC-UHFFFAOYSA-N	489.579	3.054	0	1	JGAF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Cl)cnc(Cl)c2[nH]1	586937635	SFQVCMBZKPEGNB-GFCCVEGCSA-N	497.813	3.372	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cnc4ccccc4c3[nH]2)C(C)C)cc1	586939502	UZVPOGCPIODAIF-OAQYLSRUSA-N	451.552	3.423	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c12	587169856	COPPZKWMOQHQOZ-UHFFFAOYSA-N	480.568	3.482	0	1	JGAF	
Cc1cc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2cc1Br	587184310	ATOCLKRDLPGKRY-UHFFFAOYSA-N	461.057	3.181	0	1	JGAF	
COC(=O)[C@]1(O)Cc2cc(Cl)ccc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	587692174	AKQXOQRJMSPCJV-KAKXMVNSSA-N	454.723	3.480	0	1	JGAF	
C[C@H]1C[C@@H](C)C[C@H](N2CC[C@H](CNC(=O)c3ccc(Cl)c(Cl)c3)N[C@H](CCN)C2=O)C1	1772621994	GFFYNOWKGQZKNH-PNUKLQRASA-N	469.457	3.456	0	1	JGAF	
COc1cc(C)nc(O)c1CN1CCc2c(Cl)cc([C@H](O)C3COC3)c(Cl)c2C1=O	1772634990	HOFBNXGXIBQPDO-LJQANCHMSA-N	453.322	3.289	0	1	JGAF	
COc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1ccc2c(c1C)N(C)[C@H](C)C(=O)N2C	1857595735	LIKYTNILILNGFQ-MRXNPFEDSA-N	452.555	3.145	0	1	JGAF	
COC(=O)[C@@H](NC(=O)OCc1ccccc1)c1cccc(NC(=O)Cn2nc(C)cc2C)c1	1857650816	KDGXISKXVLGVAJ-QFIPXVFZSA-N	450.495	3.279	0	1	JGAF	
CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NCCCCCCCCCNC1=O	1911577524	IQWMBMFPUWWHDF-XWGVYQGASA-N	472.674	3.083	0	1	JGAF	
CCN(CC)C(=O)[C@H]1CCC[C@@H](NC(=O)c2c(-c3ccccc3)noc2C)CN(C)C(=O)C1	2356401435	DXXAPAIMGBWIHY-VQTJNVASSA-N	454.571	3.265	0	1	JGAF	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](C[C@H](O)[C@]3(C)Oc4cc(O)c5c(c4C[C@H]23)C[C@@H](C)OC5=O)C(C)(C)C1=O	2356415453	LVJMVUCSKYBAST-GAUNNJCLSA-N	486.561	3.121	0	1	JGAF	
NC(=O)[C@H](Cc1ccccc1)N1CC[C@H]2CN(C(=O)Nc3ccc(F)cc3)CC[C@@H]2CC1=O	2356837106	LGTCZUPCVLNYRF-DXIQSLLYSA-N	452.530	3.015	0	1	JGAF	
O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1	1019565	ZQYZOUKVYYWNSK-UXHICEINSA-N	451.498	3.394	0	3	JGAF	
CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@]12C	12477494	MRUGXWIPIAZVHR-QNGCPFJASA-N	450.491	3.474	0	3	JGAF	
CCOC(=O)[C@]12CCCC3=C1N(CCC3)C(=O)[C@@H](CC(=O)NCCc1ccccc1OC)C2	201483091	GTRPCQNBBZSXKZ-FNZWTVRRSA-N	454.567	3.374	0	3	JGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1	791922	CAUSHHAALRCVCL-NTKXLUTFSA-N	469.626	3.173	0	1	JGAF	
Cc1ccccc1-c1nn(C)c2sc(C(=O)N[C@@H](C)CN3CCN(c4ncccn4)CC3)cc12	45366841	QLDDMPATPDYNRE-SFHVURJKSA-N	475.622	3.341	0	1	JGAF	
COc1ccccc1S(=O)(=O)N[C@H]1CCc2cc(Cn3cc(CO)c(C(F)(F)F)n3)ccc21	66258705	LZLBCJPXFBVTOJ-SFHVURJKSA-N	481.496	3.417	0	1	JGAF	
O=C(Nc1ccccc1-c1cnco1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1	72178844	PPQJNNGPACWMIM-HLAWJBBLSA-N	457.490	3.378	0	1	JGAF	
CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@@H](OC(=O)C(C)C)N(C[C@H]2OC(=O)C(C)C)[C@H]3C1)OCO5	84741679	BEIIMYJQSDEFMV-KXZZAEPOSA-N	457.523	3.091	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)Cc1ccccn1)[C@H](C)CO2	95680321	LDJBOXMSXRGFBX-KHCICDEESA-N	496.608	3.005	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)Cc1cccnc1)[C@@H](C)CO2	95687711	WJVCIRMMRHPCSM-JXQFQVJHSA-N	496.608	3.005	0	1	JGAF	
COc1ccc(CN(C)C[C@H]2Oc3c(NC(=O)C4CC4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95754681	VIJZDRUSUSBDTQ-OSWQYVSFSA-N	495.620	3.396	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)N(C)C[C@H](C)[C@@H](OC)CN(C)C3=O)cc1	95864789	WNEVNPYHFIROBB-XFAGBWLFSA-N	469.582	3.383	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccccc4Cl)cc3C(=O)N2C)O1	95889465	OHGZFJGEKQRUJI-BUVFEPMLSA-N	485.968	3.499	0	1	JGAF	
COc1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)CCC2	96285176	PTPOPPWALKSUMU-UHFFFAOYSA-N	495.643	3.416	0	1	JGAF	
COC(=O)N(CC(F)(F)F)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N	113409772	WXCQQCJREOJJGV-UHFFFAOYSA-N	490.421	3.375	0	1	JGAF	
C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)c1	117179291	AUXJOVLMVFCZLM-UHFFFAOYSA-N	499.619	3.491	0	1	JGAF	
C[Si](C)(C)c1cc(C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)no1	170050056	WUVKFOPZEMXIPF-PMACEKPBSA-N	469.614	3.195	0	1	JGAF	
COC(=O)C1=C(C(=O)OC)[C@H](C(=O)c2ccccc2)N2N=C(c3ccc(Cl)cc3)C=C[C@@H]12	254077965	OYIRNRPSPSOFHI-GHTZIAJQSA-N	450.878	3.192	0	1	JGAF	
CO[C@H]1CCN(c2ncc(Cl)c(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)C1	261095879	FJIWKBSGGJEORN-RYGJVYDSSA-N	459.978	3.210	0	1	JGAF	
Cc1ccc(CC2CCN(S(=O)(=O)C[C@H]3CC[C@H](N(C)c4ncnc5[nH]ccc45)CC3)CC2)nn1	261170113	STXOGHAIBYCRIJ-AQYVVDRMSA-N	497.669	3.336	0	1	JGAF	
CCn1c(Nc2ccncc2F)nc2c([C@@H]3CCCN(C(=O)C(C)(C)CO)C3)csc2c1=O	299819983	DVOSPTOWEQEYQB-CQSZACIVSA-N	473.574	3.480	0	1	JGAF	
CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)cnc21	299857430	CVSZEQAPNUBXIH-UHFFFAOYSA-N	470.455	3.387	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@H]3O)N(C(=O)c3cccnc3SC)C2)c1	299877627	HPQNRVGJGTWDMU-JMJGKCIBSA-N	499.633	3.032	0	1	JGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@H](C)O	299881864	OTVBRUCETWNBMQ-OVVLQAJVSA-N	480.605	3.214	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc([C@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)[nH]c2c1	587039571	YSLXHZFQUQNBRS-ZDUSSCGKSA-N	474.612	3.389	0	1	JGAF	
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	587235756	RIVILBACCKPYCZ-IAGOWNOFSA-N	464.588	3.135	0	1	JGAF	
COc1cc2c3c(c1)O[C@]1(C(=O)[C@@H](c4ccc(O)cc4)Oc4cc(OC)c(OC)c(O)c41)[C@@H](C2)C3=O	587456202	SQHYLESGVVGEGI-UYDUHGDPSA-N	490.464	3.469	0	1	JGAF	
Cc1ccc(-n2c(N)c(NC(=O)c3c(C)c(O)c(C)c4c3OC(C)(C)C4)c(=O)n(C)c2=O)cc1C	653806054	JRCOUUFQGGKTNJ-UHFFFAOYSA-N	478.549	3.023	0	1	JGAF	
Cn1c(C(N)=O)cc2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)ncnc21	653850094	NSUMCARKFXNFEN-KRWDZBQOSA-N	464.526	3.072	0	1	JGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@]1(c1ccco1)C(F)(F)F	963686428	KMSNIPAPLNTIMM-SFYKDHMMSA-N	474.435	3.199	0	1	JGAF	
O=C(O)CCN(Cc1ccc(C(=O)O)c(C(=O)O)c1)Cc1ccc(C(=O)O)cc1Br	1772604507	VYUMXKRVUOUCSI-UHFFFAOYSA-N	480.267	3.021	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@]12CC[C@H](O)[C@@H](CC1)O2	1772605879	KJJZPXPPLBVCML-PXIJXODZSA-N	461.494	3.185	0	1	JGAF	
Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)N1CCN(C)CC1	1772650552	OWRDGTKGYSKGGD-RSXGOPAZSA-N	452.618	3.360	0	1	JGAF	
O=C(Nc1cc(Cn2c(=O)nc(O)c3ccccc32)cnc1F)[C@H]1CCN(Cc2ccccc2)C1	1772657874	MSZHRPFWZYCRHL-IBGZPJMESA-N	473.508	3.145	0	1	JGAF	
CCN(C(=O)OC(C)C)c1c(N)nc(-c2nn(Cc3cncc(C)c3)c3ncccc23)[nH]c1=N	1857573298	LHVARIHPNLVWMH-UHFFFAOYSA-N	461.530	3.006	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)[C@@H]1[C@H](C)[N@@]1C)CC2	1857624551	RYKLWHBNLXWTRN-RTJQQTCHSA-N	470.591	3.268	0	1	JGAF	
COCC(=O)N[C@@H]1CC(C)(C)[C@@H]2C[C@](C)(O)CC[C@@]21CCC(=O)NCc1ccc(OC)cc1	2356838228	LRIFJLLYKNKTKA-MZFMZNHHSA-N	460.615	3.190	0	1	JGAF	
COc1ccccc1-c1ccnc(N[C@@H]2CO[C@@H]3[C@@H](NC(=O)Nc4ccc(C(C)=O)cc4)CO[C@H]23)n1	2356848949	PKBLVUKPUPVGFV-CBJLPSGESA-N	489.532	3.123	0	1	JGAF	
CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NC2CCCCC2)C(=O)N1Cc1ccccc1	61920921	BGIODKJSBDDMEM-OAQYLSRUSA-N	453.583	3.007	0	3	JGAF	
CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCN2CCOCC2)cc1	770411	ZJUMICLPAYBYID-ZCYQVOJMSA-N	467.566	3.024	0	1	JGAF	
COc1ccc(OC)c(CCNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)c1	790984	KILBCIXNEMJZBF-UPVQGACJSA-N	496.608	3.033	0	1	JGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21	4337260	GEXXLNKNVVCGEF-MOPGFXCFSA-N	495.642	3.121	0	1	JGAF	
COc1cc(C[C@H](COC(C)=O)[C@@H](COC(C)=O)Cc2ccc3c(c2)OCO3)cc(OC)c1O	15272008	MUMXMGJVVACIFK-WOJBJXKFSA-N	474.506	3.282	0	1	JGAF	biogenic
O=C(O)C[C@@H]1CCN(C(=O)NC2CCCCC2)C[C@@H]1CCN1CCN(c2ccccn2)CC1	20463439	RHMLWANLNOQYBH-SFTDATJTSA-N	457.619	3.049	0	1	JGAF	biogenic
CCN(CC)C(=O)[C@@H]1CCCN(C(=O)c2cc(N)n3nc(-c4ccc(Br)o4)nc3c2)C1	26983411	LQZAHZGFSYNUER-CYBMUJFWSA-N	489.374	3.055	0	1	JGAF	
Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C(=O)NO)cc2)c2ccccc2n1	36479651	ZUEIUQGEIFOZIJ-GCRLEYHISA-N	481.574	3.321	0	1	JGAF	
CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC)CC3)s2)cc1	40874658	DRZVRHXLLPGGIL-LJQANCHMSA-N	482.580	3.024	0	1	JGAF	
C#CCNC(=O)C[C@@H]1c2nc(Nc3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43553605	SWUQAVJPVVLIME-WDOULJOOSA-N	453.608	3.442	0	1	JGAF	biogenic
COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2C[C@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O	49032824	LBCMMCVJWBRFPN-ZSEHBJNKSA-N	484.545	3.335	0	1	JGAF	
O=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(CC2CCCCC2)CC1	49807533	KODNKGAUSNMURM-UHFFFAOYSA-N	451.571	3.288	0	1	JGAF	
O=C(OCc1ccccc1)N1CCN(CN2C(=O)N[C@@](c3ccc(Cl)cc3)(C3CC3)C2=O)CC1	72126204	WFMHLGMZAUUYQL-RUZDIDTESA-N	482.968	3.409	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1	82193862	GXMVNNBAGJHROS-DDEZESRTSA-N	471.598	3.265	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)Cc1ccccn1	95699701	LGBKPTDNIBKABS-KHCICDEESA-N	450.583	3.396	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cccc(C(=O)O)c1)O2	95735776	FNIHZEFWPVWWQI-UHFRQCOTSA-N	467.566	3.165	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C	95864813	MSFDHOMVTQPFLT-QYWGDWMGSA-N	460.600	3.108	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95865299	JFPPLBDEZKVONP-YGKZAACZSA-N	459.587	3.168	0	1	JGAF	
CCC(=O)N1CC2(CCN(Cc3cccnc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	95868495	PYIUXCISQAQRCR-QHCPKHFHSA-N	462.594	3.401	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)[C@H]1CCCN1C	95872903	PIMBJQHAALXIRA-VCKVZLKQSA-N	493.648	3.264	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]2O[C@H](CC(=O)NCc3cccc(F)c3)CC[C@H]21	95889335	AIJCDTFJRLMPMH-BGWNEDDSSA-N	495.551	3.261	0	1	JGAF	
C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)CCO)cc2c(=O)cc(N3CCOCC3)oc12	116734567	ZSSRTWRLQWTKMG-HNNXBMFYSA-N	487.503	3.145	0	1	JGAF	
Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@H]2CCCN(CC(=O)NC3CC3)C2)cn1	142189634	QLLPBWZUVBBUMA-QFIPXVFZSA-N	489.576	3.097	0	1	JGAF	
NC(=O)[C@H]1CCCN1CCOCC1[C@@H]2CN(c3ncnc4scc(-c5ccc(F)cc5)c34)C[C@@H]12	146407332	AAFIZEFWYLOSAA-DBXWQHBBSA-N	481.597	3.146	0	1	JGAF	
CC[C@@H]1C[C@@]2(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C[C@H](N[C@H]3CCOC[C@@H]3OC)C[C@H]2O1	169334721	PWUWHWVTTQBHPZ-MBCMSYPMSA-N	497.558	3.095	0	1	JGAF	
CNS(=O)(=O)NC(=O)c1cc(Cl)c(COc2ccc3c(c2)OC(C)(C)CC3)cc1F	216201146	SJGWUGCSDNKOCH-UHFFFAOYSA-N	456.923	3.356	0	1	JGAF	
N#CC1CN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)C1	225151785	ZCJZWRVUOSNHPS-LBPRGKRZSA-N	462.560	3.425	0	1	JGAF	
CC[C@H](C)CC[C@@H]1[C@@H](CO[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)CC[C@H]2C(C)(C)CCC[C@@]21C	238789866	MIVDYJHYLHQCEK-NNUCPSNJSA-N	456.664	3.488	0	1	JGAF	
CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=C[C@H](C)[C@H](O)[C@@H](C)CC=C[C@H]3[C@@H]1O	299812882	JQLNBKBPJIXYBO-IUSGGBDMSA-N	465.590	3.102	0	1	JGAF	
O=C1CCc2c(cccc2N2CCN(C[C@@H](O)COc3ccccc3C(=O)c3ccccc3)CC2)N1	473145365	RAWYHWWKZBOKPS-JOCHJYFZSA-N	485.584	3.364	0	1	JGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@H]5CC(=O)OC5(C)C)[nH]c4c3)cc2)CC1	586912166	UZAGGTQTRHNYIY-NRFANRHFSA-N	475.593	3.414	0	1	JGAF	
COc1cccc([C@@H]2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c1	653762415	ZHMOINGVJXOCSX-QHCPKHFHSA-N	485.587	3.102	0	1	JGAF	
Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(C(C)(C)O)nc2)C3)ccc2c1COC2=O	1772589292	FJBMOIMZQQXMID-QHCPKHFHSA-N	465.594	3.314	0	1	JGAF	
CNC(=O)N1CCc2c(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1	1772621711	PAMFAASCPAXMJA-UHFFFAOYSA-N	471.430	3.424	0	1	JGAF	
Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2cc(C(F)F)c(F)c3c2CNC[C@@H]3C)[C@@H](O)[C@H]1O	1857555636	BPGCVTQZZBZDRO-MLOCACOGSA-N	462.472	3.137	0	1	JGAF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NS(=O)(=O)C3CC3)[nH]c3ccc(Cl)cc23)c1	1857572767	NCKDKUGHTRDGKY-UHFFFAOYSA-N	466.968	3.493	0	1	JGAF	
Cc1ccc(-c2cn(Cc3ccc(OC(F)(F)F)cc3)nn2)cc1C(=O)NCCN1CCOCC1	1857581105	RBQVWZIBIJCOOG-UHFFFAOYSA-N	489.498	3.262	0	1	JGAF	
Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)N4CC[C@@H](O)C4)CC3)s2)cc1	1857635041	QJEVQHLBNHOTDQ-OAQYLSRUSA-N	466.611	3.059	0	1	JGAF	
O=C(Cc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3F)c2=O)cc1)NC[C@@H]1CCCO1	8682866	IRZFSMRPTZEUFT-QFIPXVFZSA-N	487.531	3.178	0	3	JGAF	
CC[C@@H](C)Sc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCN23)cc1OC	36382426	HZLOFTNUJWPYAH-ZKSZURHHSA-N	460.596	3.269	0	3	JGAF	
CCC(C)(C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)C2CC2)C1	103712388	MWEZCTBGQXSEKW-AEFFLSMTSA-N	461.628	3.080	0	3	JGAF	
COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCC(C)(C)CO)c(OC)c1OC	769764	XYSHLTSPEAEIFB-IRLDBZIGSA-N	485.581	3.005	0	1	JGAF	
COc1ccc(OC)c(CCNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)c1	790981	KILBCIXNEMJZBF-ISKFKSNPSA-N	496.608	3.033	0	1	JGAF	
Nc1ncnc2cc(CN3CCN(Cc4nc5cc(Cl)c(Cl)cc5[nH]4)CC3=O)ccc12	13439849	NXQLRMYNKIGQDG-UHFFFAOYSA-N	456.337	3.240	0	1	JGAF	
O=C(N[C@@H](Cc1ccc(OCCCCCN2CCNCC2)cc1)C(=O)O)OCc1ccccc1	22444167	QNSSBFOVPMNADJ-DEOSSOPVSA-N	469.582	3.063	0	1	JGAF	
CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccc(OC)cc1)NC(=O)c1cnc2ccccc2n1	26274699	AFELSVMKARSBQE-VPHKFGTKSA-N	478.593	3.139	0	1	JGAF	
N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H]1CCc2cc(O)ccc21	29392426	RBPMEBGHTHSYIG-JWQCQUIFSA-N	499.615	3.076	0	1	JGAF	
Cc1cccc(N2CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c3cccc(-c4ccccc4)n3)CC2)c1	43074159	CBOXAYUNPHLTRB-VWLOTQADSA-N	486.572	3.369	0	1	JGAF	
Cc1ccc(-c2c(CC(=O)N3CC[C@@H](S(C)(=O)=O)C3)c(C)nc(CC(C)C)c2CN)cc1	66157161	DQFGEAAYOZODMT-HXUWFJFHSA-N	457.640	3.211	0	1	JGAF	
C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1cc[n+]([O-])c2ccccc12	71316685	PYDVYNLKEZWMLL-ZDUSSCGKSA-N	479.436	3.124	0	1	JGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CC(C)C	82166026	GJIKINQFLHDHFT-DNQXCXABSA-N	486.657	3.057	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H]3CCc4ccccc43)N(C(=O)c3cnccn3)C2)c1	82220694	FSCCSWJHIDVPBP-PFATUAPWSA-N	472.545	3.089	0	1	JGAF	
CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(F)cccc3F)CCC3(CC3)CC2)CC1	95583196	PVKOWPOYMKXJLS-UHFFFAOYSA-N	469.598	3.145	0	1	JGAF	
O=C(NCCCN1CCCC1=O)c1cnc(NCCc2ccccc2)nc1NC1CCCC1	95595585	ZAQVCGJVIIIUCA-UHFFFAOYSA-N	450.587	3.228	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C	95688508	VGIZUFWCBMAECV-SVMVAKDDSA-N	491.633	3.141	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2F)Oc2ncc(-c3ccncc3)cc2C1=O	95700036	LHLJVCCDNSVZMD-YTZAWJCFSA-N	492.551	3.275	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1	95702006	VVPBFVZIGKKTGA-XLNZFTOWSA-N	480.609	3.402	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CC2CCCC2)O1)NCc1ccc(Cl)cc1	95866904	CRLLQFKYKMFPBK-CWBXHPNXSA-N	451.007	3.146	0	1	JGAF	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3)O[C@H]1CO2	95888881	ZYJQZMHVTPLEPQ-SSPYTLHUSA-N	479.577	3.368	0	1	JGAF	
CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95888968	VIMBYAUSLOBJBL-BSLALVQMSA-N	487.503	3.076	0	1	JGAF	
COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1	95892094	RMESZKBIPOITKH-QFUCXCTJSA-N	471.485	3.413	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NCC1CC1	95900474	TUZKBHQBMODFEV-YCYVKTGYSA-N	451.523	3.241	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F	95900699	UWAUWNPQHFTMFN-DOYXTRFRSA-N	486.515	3.404	0	1	JGAF	
COc1ncc(F)c(NC2=NCC3=C2CN(C(=O)O[C@H](CN(C)C)c2ccccc2)C3(C)C)n1	96172507	JVYHDAZYYUXDLJ-LJQANCHMSA-N	468.533	3.279	0	1	JGAF	
CN1CCN(Cc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)CNC(=O)[C@@H]2CCCN2C3)CC1	96273714	NNKVVVDXLWUPRE-MHZLTWQESA-N	497.647	3.229	0	1	JGAF	
C[C@H]1CN(c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCO3)cc2)C[C@@H](C)O1	113089997	YTQGAVQIDGXMEP-NXMSCROESA-N	479.556	3.173	0	1	JGAF	
CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)OC)n1	114391216	WMTDWNXLEOBULV-ROUUACIJSA-N	498.627	3.091	0	1	JGAF	
N#Cc1cccn1CC[C@@H](NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N1CCCCCC1	115828562	ZRDSCFJNFRJWKL-LJQANCHMSA-N	498.436	3.389	0	1	JGAF	
O=C(N[C@H]1CCNC1)c1cccc(Nc2ncc(Br)c(Nc3cc(C4CC4)n[nH]3)n2)c1	139764446	KKYLITDRUMOVDC-HNNXBMFYSA-N	483.374	3.419	0	1	JGAF	
COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC[C@]6(CCOC6)C5)cc4)C3)o2)cc1	169701420	HLSYKQQXQCWJFC-MHZLTWQESA-N	490.560	3.261	0	1	JGAF	
O=S1(=O)[C@@H]2C[C@H]3C=C[C@]2(O3)[C@H](O)[C@H](Cc2ccccc2)N1Cc1cccc(C(F)(F)F)c1	195417544	FAAWNQALUCXMAA-PVIWCNJMSA-N	465.493	3.289	0	1	JGAF	
CNC(=O)[C@@H](c1ccccc1F)N1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1	205008885	WDFJDRTXSQYMOL-KBMIEXCESA-N	486.551	3.446	0	1	JGAF	
Cc1cc(C)n2c1C=C1C=CC(CCC(=O)N3CC(=O)N4CCc5ccccc5[C@H]4C3)=[N+]1[B-]2(F)F	221699045	PYOMCZKIVQSFSB-XMMPIXPASA-N	476.336	3.454	0	1	JGAF	
CC(C)(C)NC(=O)c1cccc2c1NC(=O)[C@@H](C(C)(C)C(=O)NCc1ccccc1)C(=O)N2	299833537	PUHQJCNORCEDFO-SFHVURJKSA-N	450.539	3.064	0	1	JGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)N[C@H]1CCCCNC1=O	299884382	SXSSCGIHVHAMML-DSKINZAPSA-N	486.366	3.334	0	1	JGAF	
COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccc(C(C)=O)cc1)[C@@H]23	474604846	FLHYRAJQVCGUAM-BQUSRXHISA-N	462.612	3.096	0	1	JGAF	
CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1	586937685	RQRNMERHWAPSHX-HXUWFJFHSA-N	459.641	3.087	0	1	JGAF	
CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(N)c(N)cc4[nH]2)cn3C2CC2)CC1	587172599	IJJKUFSOEZHGAU-UHFFFAOYSA-N	461.545	3.325	0	1	JGAF	
O=C(O)c1nn(Cc2nc3ccc(F)c(Br)c3[nH]2)cc1I	587184595	DNLJIIRVLLGCSH-UHFFFAOYSA-N	465.020	3.012	0	1	JGAF	
COC(=O)c1cc(Br)c2[nH]c(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)nc2c1	587204238	WROIUQOMZPMRRM-OAHLLOKOSA-N	476.283	3.034	0	1	JGAF	
O=C1C[C@](C[C@@H]2NCCC[C@H]2O)(Cn2cnc3ccccc3c2=O)Oc2c1ccc1c2CCCC1	587524187	KODVISPXEYWYJO-VYKTZEHYSA-N	473.573	3.183	0	1	JGAF	
COc1cc([C@@H]2CC(c3ccco3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC	653780479	MRRSCCZDIPUBAA-SFHVURJKSA-N	457.508	3.309	0	1	JGAF	
COc1cc2c(cc1OC)[C@](c1cccnc1)(C1CNC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963816975	ITMKRFIUFAOXBF-LJAQVGFWSA-N	496.567	3.311	0	1	JGAF	
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1c(F)cccc1C(=O)N2	1911579930	MEFMLRGGUIGYQY-UHFFFAOYSA-N	463.517	3.453	0	1	JGAF	
C[C@@H](CCCOS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356733859	BKZKSSHAWFCVDU-LSEFLRAJSA-N	474.660	3.184	0	1	JGAF	
COc1cc([C@@H]2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)c(OC)c3O[C@@H]2CO)ccc1O	2356741905	ATDOPNYLGJKJMF-VWNXMTODSA-N	494.452	3.467	0	1	JGAF	
COC(=O)CCN(Cc1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1Br	61944718	DDJBASUGEVJWBC-UHFFFAOYSA-N	472.357	3.220	0	3	JGAF	
CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1c(F)cccc1F	198218026	HWKYNQLNHCSQNL-SFTDATJTSA-N	455.505	3.219	0	3	JGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)c3ccco3)C2)c1	785211	JXJBIKLXDHAZFG-PKTZIBPZSA-N	494.544	3.422	0	1	JGAF	
Cc1c(C)c(S(=O)(=O)N(CCCCCON)OCCCN)c(C)c2c1OC(C)(C)CC2	1656745	OMWXKLKYIFJFPV-UHFFFAOYSA-N	457.637	3.047	0	1	JGAF	
Cn1nnnc1-c1cccc(NC(=O)NC[C@H]2CCCN(CCCc3ccc(F)cc3)C2)c1	13976028	QQUPACWFQWPKMM-LJQANCHMSA-N	451.550	3.483	0	1	JGAF	
CC1(C)CCc2c(N3CCOCC3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c21	34643339	JCJLPYMKWAKRDW-UHFFFAOYSA-N	468.627	3.044	0	1	JGAF	
CC(=O)N1CCN(CCOc2ccc(NC(=O)c3cccc(F)c3)cc2-c2ccnn2C)CC1	49035688	RLNQKFLDMDEXFL-UHFFFAOYSA-N	465.529	3.021	0	1	JGAF	
CCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(CC)c(C)c2O3)cc2c(C)n[nH]c12	73296535	ONKPFLHZIZWSTR-UHFFFAOYSA-N	451.527	3.435	0	1	JGAF	
CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)C[C@H](C(C)C)N3)cc1	82224299	QABHNHPGOYEVCI-OAQYLSRUSA-N	465.529	3.218	0	1	JGAF	
COc1ccccc1[C@H](C(=O)NC(C)C)N1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C	84652783	XUUZYBAWUYHOAO-LGPLSSKUSA-N	491.632	3.418	0	1	JGAF	
CO[C@H]1COCC[C@@H]1N[C@@H]1C[C@H]2C[C@@H](F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	95594340	HWIDFORZTMWODR-JJRVKMEXSA-N	485.522	3.276	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN[C@@H](C)CO3)cc1	95690738	PJDHXRQRCWLMLV-HKARXFIJSA-N	470.570	3.433	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C(=O)CC1CC1	95701050	CDIPOTWMFOXQGV-XLNZFTOWSA-N	486.634	3.381	0	1	JGAF	
CCCNC(=O)N1CC2(C1)CN(Cc1cccc(OC)c1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	95865591	KZIDXGDKWGRCPF-HSZRJFAPSA-N	478.593	3.407	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@@H](C)c3ccccc3)[C@H]2N1Cc1cccnc1	95879641	ZWWGCXVYTWAJSV-FHNSNXIRSA-N	484.600	3.318	0	1	JGAF	
O=C(CCN1CCCC1)NC1=C[C@H]2C(=O)c3cc(NC(=O)CCN4CCCC4)ccc3N=C2C=C1	96315948	RYEXMQGDCPDYGW-OAQYLSRUSA-N	475.593	3.052	0	1	JGAF	
CNC(=O)Nc1ccc(-c2nc(N3[C@@H]4CC[C@@H]3COC4)c3cnn(CC(F)(F)F)c3n2)cc1	101286041	YKHJGTINLIVMSH-HUUCEWRRSA-N	461.448	3.175	0	1	JGAF	
Cn1c(N2CCO[C@@H](c3ccc(OCCCN4CCCC4)cc3)C2)nc(-c2ccncc2F)cc1=O	113089652	WQTBICOTQZDDCI-RUZDIDTESA-N	493.583	3.424	0	1	JGAF	
NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(Cc2c(F)cccc2F)C(=O)C2(O)CC2)c1	117299428	XEVIFKSCAHAAQM-WKCHPHFGSA-N	483.559	3.328	0	1	JGAF	
Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2cc(C)ns2)C3=O)cn1	144500876	HHXRKDBADFMRBY-UHFFFAOYSA-N	461.547	3.309	0	1	JGAF	
O=C(O)CCCNC(=O)c1ncc2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O	169711010	UXOCTJSQZRPOSU-UHFFFAOYSA-N	457.486	3.412	0	1	JGAF	
C[C@H]1CNc2cc(-c3cc(-c4ccc(S(=O)(=O)N(C)C5CC5)cc4)cnc3N)ccc2C(=O)N1	203854558	LPPKAOCOYPCUGD-HNNXBMFYSA-N	477.590	3.325	0	1	JGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(Oc4cc(C(F)(F)F)ccc4Cl)nc23)N1	205050900	QXXKJSPPIFXZLA-XGICHPGQSA-N	479.806	3.343	0	1	JGAF	
COc1nccc(-n2nc(C)c3c2C(=O)N(c2cc(C)c(=O)n(C)c2)[C@H]3c2ccc(Cl)cc2)n1	220159575	GVLMPZNONRSUIH-FQEVSTJZSA-N	476.924	3.390	0	1	JGAF	
CC(=O)NCCCN(CCCCNC(=O)/C=C\c1ccc(O)cc1)C(=O)/C=C\c1ccc(O)cc1	238764369	OROUPGAZCMLNGW-VULZFCBJSA-N	479.577	3.076	0	1	JGAF	
COc1cc(O)cc([C@H]2O[C@@H](c3ccc(OC)c(O)c3)[C@H](COC(C)=O)[C@H]2COC(C)=O)c1	238766836	NECLHCKPSOSEPU-MYSJAJEPSA-N	460.479	3.286	0	1	JGAF	
CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@@H](O)CN2CCOCC2)[C@H]1c1ccccc1	253778701	JSNKZNVIDARGEO-VTZPFEBOSA-N	452.551	3.201	0	1	JGAF	
CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@@H](CN3CCCC3)C2)CC1	261132827	LNZWEHJUHKIFQV-ACRUOGEOSA-N	474.675	3.091	0	1	JGAF	
CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)c1	299884307	SVDCAVNDVBOGPF-FIXSFTCYSA-N	464.566	3.028	0	1	JGAF	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NC[C@H](C)O	299887256	YNINATXURRNIAY-WTOYTKOKSA-N	469.582	3.327	0	1	JGAF	
NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CN2CC[C@H](N)C2)cc1	473179081	IHAKIBTZGCYMEE-FQEVSTJZSA-N	486.601	3.346	0	1	JGAF	
COc1cc2c3c(c1)O[C@@](c1ccc(Br)cc1)([C@H](C)NC(=O)CCC(=O)O)[C@@H](C2)C3=O	587420607	YJMVJTXSWZPIOI-BDDWHMIVSA-N	488.334	3.470	0	1	JGAF	
CCN(CCCNC(=O)CC[C@@H]1NC(=O)[C@@H]2[C@H](N1)S[C@H]1CCCCC[C@@H]12)c1ccccc1	618016387	UGWOHKNNTWVKFP-LIGGPVSOSA-N	458.672	3.483	0	1	JGAF	
C[C@@]1(CSc2nc3n[nH]cc3c(=O)n2-c2ccccc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963237176	WTBACQIJSACQTM-LVXARBLLSA-N	498.568	3.263	0	1	JGAF	
CCOc1cccc(N=c2[nH]n(C)c3c2Cc2cc(OCC)c(OCC(=O)NOC)cc2-3)c1	1857588926	HLWQPNOEWTZOHA-UHFFFAOYSA-N	452.511	3.011	0	1	JGAF	
CC(=O)O[C@H]1[C@@H]2[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](O)CC[C@@H](C)[C@]13OC2(C)C	2356582215	XPNFKKAWUVTMHW-JGHAVQNSSA-N	474.550	3.050	0	1	JGAF	
CC[C@]12C=CCN3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1Oc1ccccc1)[C@H]32	2356682133	FXGQSCPFAGCGFX-STZWDMGISA-N	490.600	3.157	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCCN1CCCC1=O	4296866	NVSFNMLEWWGKQA-AZGAKELHSA-N	495.576	3.323	0	1	JGAF	
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C	13472279	RYSAYSVPZRGKCW-SFTDATJTSA-N	477.671	3.271	0	1	JGAF	
CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(CN(C)C)o4)c(C(C)C)c23)c(F)cc1F	13645338	INAKLRUQHGHALE-UHFFFAOYSA-N	486.483	3.277	0	1	JGAF	
CCCCc1nn([C@H]2CCC[C@@H]2O)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	13832692	IGJPOVOJDKIXNG-VXKWHMMOSA-N	459.554	3.369	0	1	JGAF	
COc1c(Br)cc(/C=C/C(=O)NCCCCNCCCN)cc1Br	14712782	BLVNHVOZLUNYRJ-AATRIKPKSA-N	463.214	3.068	0	1	JGAF	
Cc1nn([C@H](C)C(=O)N2CCN(C3CCCCC3)CC2)c(=O)c2nn(-c3ccccc3)c(C)c12	20563317	ZAEGBLKTXIAKQA-HXUWFJFHSA-N	462.598	3.237	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3C[C@@](c4ccc(F)cc4)(CO3)[C@H]2C/C=C\COCC(=O)O)cc1	26009587	VKCDILGBHZGOCB-FVFPYUEVSA-N	489.565	3.185	0	1	JGAF	
CCOC(=O)/C=C/C(=O)O/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1	29474706	NVUCMTREHHZAIH-PPRZWVBFSA-N	464.858	3.497	0	1	JGAF	
COc1ccccc1CCn1cnc2sc3c(c2c1=O)CCN(S(=O)(=O)c1ccccc1)C3	35841317	BTJZESDMZLYDEY-UHFFFAOYSA-N	481.599	3.456	0	1	JGAF	
COCC(=O)N1CCCN(c2nc(NCCCc3ccccc3)c3cc(OC)c(OC)cc3n2)CC1	82119870	XXMWRPHKTQVJKX-UHFFFAOYSA-N	493.608	3.377	0	1	JGAF	
Cc1ncsc1CCn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)[C@H](c1ccccc1)CN2	82210061	IPSHTRXSNHXVGT-IBGZPJMESA-N	473.558	3.285	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(CC2CCOCC2)C[C@@H]1C	95689762	KLLGWSLDFNRCLI-CEYNDMKZSA-N	487.641	3.268	0	1	JGAF	
COc1ccccc1NC(=O)Nc1ccc2c(c1)OC[C@H](C)NC[C@H](C)[C@@H](OC)CN(C)C2=O	95794645	IRXSGRIJJAGSTK-QQMNAOGKSA-N	470.570	3.433	0	1	JGAF	
Cc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)O)O[C@H]2CO3)c1	95888515	YPRRDRZXIQTUHO-QFUCXCTJSA-N	453.495	3.494	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@@H]3CCC[C@@H]2[C@H]2c4cccc(Cl)c4CCN2C3=O)cc(OC)c1OC	100405804	XEKMPCJIWGFDKK-WOIUINJBSA-N	498.963	3.438	0	1	JGAF	
O=C1CC[C@@H](N2Cc3c(OCc4ccc(CN5CCC(F)(F)CC5)cc4)cccc3C2=O)C(=O)N1	118434737	SJEKUWBPPUMDIN-OAQYLSRUSA-N	483.515	3.258	0	1	JGAF	
Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(F)c(C(F)(F)F)c4)cs3)coc2n(C)c1=O	139019583	HXYKQFXGQHGPRG-UHFFFAOYSA-N	482.415	3.293	0	1	JGAF	
CCCC1=NC(=O)N[C@H](c2cc(Cl)cc(OC)c2OCC(=O)OCC)[C@H]1C(=O)OCC	169687673	LXVUQLCKBGDJCA-ZWKOTPCHSA-N	454.907	3.475	0	1	JGAF	
CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](C)c2cnccn2)c2n1CCOC2)c1ccc(F)cc1F	205562790	ATIJHRVUHRKQAO-AUUYWEPGSA-N	469.492	3.459	0	1	JGAF	
CCC(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(COC(=O)[C@@H](C)CC)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C	238762855	TYXDPCKDLIRBPC-PQIKDGLJSA-N	488.621	3.373	0	1	JGAF	
CC[C@H](C)CCCCCCC[C@@H](O)CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O	238784848	BMMGKKOOKSVEEE-WOZUAGRISA-N	486.650	3.479	0	1	JGAF	
C[C@@H]1C[C@@]2(C)CC(=O)[C@H]1[C@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@H]12	253668172	WDWXQJUJLWRBDX-XDGBYJFBSA-N	474.001	3.020	0	1	JGAF	
O=C(C[C@@H]1CC=CCC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)NCCO	254119799	IGHLVEHMNFDNAF-LSQMVHIFSA-N	496.579	3.240	0	1	JGAF	
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1C[C@@H](c2ncon2)C1)S(=O)(=O)c1ccc(Cl)cc1	254124782	MGFUFELJNJZPQJ-TYNCELHUSA-N	480.896	3.104	0	1	JGAF	
CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)N(C)C)CO1	299847866	VCOKAORBULPQML-SYFPBJIXSA-N	492.613	3.106	0	1	JGAF	
CNC(=O)c1cccc(-c2cccc(Cc3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c2)c1	587235689	PZDYOUBPODEAMA-UHFFFAOYSA-N	490.585	3.201	0	1	JGAF	
COC1=COC(CSc2nnnn2-c2ccccc2)=C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587453825	UJPZBBWVUYXCMY-HOYKHHGWSA-N	476.514	3.351	0	1	JGAF	
COC(=O)C(C(=O)OC)[C@H](C[C@]1(c2cccs2)c2c(cnn2C)CCN1C)c1ccccc1OC	963954057	GHWKCILOCGRHBJ-BCHFMIIMSA-N	497.617	3.358	0	1	JGAF	
O=C(Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)[nH]nc3c2)c1)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1	1772570453	XUVCWIZQJAQLNL-IZZGUEBESA-N	495.535	3.316	0	1	JGAF	
C[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C4CC4)n3)c2)c2cncc(F)c21	1772580909	SJVRPLPCFKTQED-AWEZNQCLSA-N	462.485	3.067	0	1	JGAF	
Cc1cn(-c2ccc3n(c2=O)CCN(CC2=CCOc4ccc(C(F)(F)F)cc42)C3=O)cn1	1857769370	SHUOPFSQEYRFID-UHFFFAOYSA-N	456.424	3.293	0	1	JGAF	
COc1ccccc1NC(=O)CN1[C@H]2CCC[C@@H]1C[C@@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)C2	1911582867	CTHJPSUBSCTMHA-OWZKRDHZSA-N	497.592	3.475	0	1	JGAF	
CCC(C)(C)C(=O)O[C@@H]1C[C@H](C(=O)O)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@H](O)CC(=O)O)[C@@H]21	2356695835	YOWYYAYKHIMBIU-HFTZGYMCSA-N	466.571	3.170	0	1	JGAF	
C[C@@H]1CC=C[C@@H]2C=C(C(=O)O)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]32[C@H](O)C=C[C@](C)(O)C1	2356720658	FZMOWDZENBQKIA-NBEOEQDQSA-N	465.590	3.261	0	1	JGAF	
CC(C)N(CCO)c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3Cl)nc2n1	3956671	AINXDXDLGCJQDO-UHFFFAOYSA-N	487.988	3.428	0	1	JGAF	
N=C(N)c1ccc(NC(=O)c2ccc3c(c2)N[C@@H](CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1	13740008	JUCUUAVAOJAIHU-QHCPKHFHSA-N	485.544	3.063	0	1	JGAF	
N=C(N)c1cccc(C(=O)N[C@@H](C(=O)NCC2CCC(CN)CC2)c2cccc3ccccc23)c1	27847523	TYTZFOZQSXKVEL-ZPHNUYGRSA-N	471.605	3.476	0	1	JGAF	
CN1CCNc2nc(CCCc3noc(C[C@@H](CC(=O)O)c4ccc5c(c4)OCO5)n3)ccc21	28569673	YRIJMZJTWNXHBY-INIZCTEOSA-N	465.510	3.031	0	1	JGAF	
CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	34847410	RHZQOLSVEPBLKM-UEAAIXTMSA-N	481.593	3.032	0	1	JGAF	
CN(c1ccc(NC(=O)[C@](C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccc(C(=O)O)cc1	40957832	TZIIZUMIJNUKJX-KRWDZBQOSA-N	480.848	3.115	0	1	JGAF	
COC(=O)[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]12C	44220483	OMKABVJVKRUOQR-VJHHWAEZSA-N	480.642	3.175	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1	82199463	YOSVIEKHEVBPCL-QKDODKLFSA-N	491.632	3.419	0	1	JGAF	
Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCCO)cc1	84687241	XOQQMELRDXQMDH-OAHLLOKOSA-N	474.505	3.007	0	1	JGAF	
CC(=O)O[C@@H]1OC(=O)C=C1[C@@H](O)C[C@H]1[C@@](O)(CO)CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	86003220	QNZZHRCSGTYEAW-OXKDHUFPSA-N	478.626	3.492	0	1	JGAF	in-man
COc1ccc2nc(NC(=O)CNC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)sc2c1	95583891	QQPZJDPGQJLGLV-UHFFFAOYSA-N	485.525	3.373	0	1	JGAF	
COC1=C(c2ccc(Br)cc2)C(=O)O[C@@H]1[C@H](O)c1ccc(N2CCOCC2)c(F)c1	95596181	QRFNTIRSUWVPEA-TZIWHRDSSA-N	478.314	3.441	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95679664	JFPPLBDEZKVONP-SAHWJRBASA-N	459.587	3.168	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccccc2C(=O)O)C[C@H]1C	95687121	YZVWCNZQOHIVOE-QJMRKGMQSA-N	497.592	3.349	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95689095	RZEAXGTWPWCQSI-OHUGHZGNSA-N	483.609	3.278	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95690313	YOWCQSGRJVNXNF-YGKZAACZSA-N	459.587	3.168	0	1	JGAF	
CC(=O)N1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N[C@@H](C)c1ccccc1	95881471	GHJDVSDORYSUSR-GOMQFJOLSA-N	475.589	3.193	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccccc3F)O[C@@H]1CO2	95892033	SRWGLQOEGQWKII-QTGUNEKASA-N	498.555	3.054	0	1	JGAF	
COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5C)[C@H](C2)N(C)CC[C@]314	101096854	SXVUBZDBQVNZMU-IGFYETDASA-N	458.558	3.194	0	1	JGAF	
NC(=O)[C@@]12CC3C[C@@H](C1)[C@@H](OC(=O)N1CC[C@H](Nc4ncccc4C(F)(F)F)C1)[C@H](C3)C2	101371323	SBCGRJJTBCEEND-XBLADJQVSA-N	452.477	3.403	0	1	JGAF	
COn1c(C[C@H](C)C2CCCCC2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1F)CC2	113831867	BQRQONDDIGZZHP-INIZCTEOSA-N	452.530	3.270	0	1	JGAF	
COC(=O)CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@H](N3CCCC3)CCC[C@H]21	145429480	VTGDXEOYAHUUHD-YOSAUDMPSA-N	496.435	3.155	0	1	JGAF	
CO[C@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OC(C)(C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	169334732	UINZLGSQQOZJHN-UHAJZMFGSA-N	497.558	3.095	0	1	JGAF	
Cc1cc(-c2cn(CCN(C)C(C)C)c(C3CCN(c4ncnc(N)c4C(N)=O)CC3)n2)ccc1F	219101006	AXRKLNCGVDURIG-UHFFFAOYSA-N	494.619	3.193	0	1	JGAF	
O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(c2ccns2)CC1	221280604	AHBFGJSJIYFELR-UHFFFAOYSA-N	495.586	3.011	0	1	JGAF	
COC(=O)C[C@H]1C(C)(C)[C@H](O)[C@]2(O)CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O	238736906	APSSJEATMBVQCZ-HXQHIPBNSA-N	486.561	3.271	0	1	JGAF	
CC[C@@H]1O[C@]2(C)[C@H](OC(C)=O)[C@]1(C)O[C@H](/C=C/C=C/C=C/c1oc(=O)cc(OC)c1C)[C@H]2O	253947673	QXCOFYWOWZJFEA-KHUQSWETSA-N	460.523	3.100	0	1	JGAF	
O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c1	586951612	RHEXKQFLOTWNLH-UHFFFAOYSA-N	462.251	3.194	0	1	JGAF	
CC(C)(C)c1ccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2c1	586955081	FLXHULSDRFZVEI-UHFFFAOYSA-N	461.632	3.173	0	1	JGAF	
Cc1cc(Br)c(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1F	587137697	GXVFXLWPZBUDPX-UHFFFAOYSA-N	454.321	3.461	0	1	JGAF	
COC(=O)C(C(=O)OC)c1cc(OC)n(C[C@H](c2cccc(Br)c2)N(C)C)c1OC	587941939	YIXQIBKFGRQVEK-MRXNPFEDSA-N	483.359	3.000	0	1	JGAF	
CCOC(=O)C(=O)C[C@@]1(c2cccs2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962657328	BLOXXUBZCGIWGS-RPWUZVMVSA-N	452.532	3.161	0	1	JGAF	
COCCOCCOCCOCC[C@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963177313	CUPHYJACUANZMW-QZTJIDSGSA-N	469.884	3.085	0	1	JGAF	
NC(=O)c1cccc(-c2ccc(Cl)c(C(=O)Nc3cc(C(N)=O)nn3-c3ccccc3)c2)n1	1772632569	VXLKAHXNBSRIAM-UHFFFAOYSA-N	460.881	3.038	0	1	JGAF	
NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc1	1857546485	DERDFRADKKOEOX-UHFFFAOYSA-N	486.533	3.036	0	1	JGAF	
Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N3CCN(C4CCNCC4)CC3)nc21	1857563194	WTGRDJMSORRZCH-UHFFFAOYSA-N	473.408	3.176	0	1	JGAF	
C[C@@H]1[C@H](O)CC[C@@H]2C[C@@H](CCCCCCC[C@@](O)(CNC3(C)CCNCC3)CC(=O)O)C=CN21	2356292346	POHFZKBODZIYAK-HXJNDQHYSA-N	479.706	3.402	0	1	JGAF	
CC(C)C[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CC=C(c2ccccc2)CC1	6577051	LOEOQRCXTTWFGW-NRFANRHFSA-N	483.590	3.140	0	3	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)NCCN1CCOCC1	4151966	URYXBSMGSUFCMX-ILBGXUMGSA-N	467.566	3.024	0	1	JGAF	
O=C(N[C@H]1CCCc2ccccc21)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12	8661356	RRSOYLQCNKUHJF-NRFANRHFSA-N	451.548	3.120	0	1	JGAF	
CC[C@H]1CCCCN1S(=O)(=O)c1ccc2nc(O)cc(C(=O)NCCCN3CCCCC3)c2c1	8662121	SHOGITPGRFTQAW-IBGZPJMESA-N	488.654	3.499	0	1	JGAF	
CN(C)Cc1ccc(CSCCNC(=O)NCCSCc2ccc(CN(C)C)o2)o1	13452537	LJESWFKKUNDADE-UHFFFAOYSA-N	454.662	3.462	0	1	JGAF	
CCN(CC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1	13746946	CSMRGHZZEGLTNF-WDJPJFJCSA-N	454.523	3.134	0	1	JGAF	
O=C(N[C@H](Cc1ccc(Br)cc1)C(=O)O)c1ccc(I)cc1	17139401	BCGKXGQZPPCQNA-CQSZACIVSA-N	474.092	3.479	0	1	JGAF	
CSc1cccc(NC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)C(C)C)c1	20231987	NVGWTBPSISYKPB-OAQYLSRUSA-N	461.609	3.259	0	1	JGAF	
COCCCNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc23)CC1	20564422	QNJVISARVCZBHJ-UHFFFAOYSA-N	456.978	3.455	0	1	JGAF	
COc1ccc(NS(C)(=O)=O)c(C(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)c1	28525977	HNDQDHFOQGYBFL-UHFFFAOYSA-N	451.976	3.115	0	1	JGAF	
CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(C4CCN(C)CC4)CC3)oc(=O)c12	43122032	BEBVVXKTSRQSQG-UHFFFAOYSA-N	463.582	3.037	0	1	JGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1csc(Nc2ccccc2)n1	82075544	JEEOARNPPXNMIX-PMACEKPBSA-N	477.590	3.013	0	1	JGAF	
COc1cc2nc(N3CCCN(C(=O)c4cnccn4)CC3)nc(NCc3ccccc3)c2cc1OC	82118898	MNGGZJWTHZBDBV-UHFFFAOYSA-N	499.575	3.402	0	1	JGAF	
CCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(C)=O)CC1(CCN(C(C)=O)CC1)O2	82181984	DPIUSDGEIAHKPE-HSZRJFAPSA-N	473.614	3.306	0	1	JGAF	
O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)[C@H]2CCCC[C@H]2C1=O	95872178	QHMKMDHYRMSXBC-OQEHDIDLSA-N	452.551	3.179	0	1	JGAF	
CC[C@@H]1[C@@H]2NN=CN2c2cnc(Nc3ccc(C(=O)NC4CC4)cc3OC)nc2N1C1CCCC1	95921027	BNAAGNVFCJFJIF-AUSIDOKSSA-N	476.585	3.341	0	1	JGAF	in-vitro
CC(C)(C)OC(=O)NCCCn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O	96940397	WAGUHMCKGKIDQZ-UHFFFAOYSA-N	476.549	3.230	0	1	JGAF	
COc1ccc(/C=C/C(=O)N2Cc3[nH]cnc3C[C@H]2C(=O)NCCc2cccc(Cl)c2)cc1OC	135864346	FONLCJGUHFZMGJ-GLJAUCNMSA-N	494.979	3.406	0	1	JGAF	
NC[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H]1c1ccccc1	139864173	UFGURQJQZZEYMI-HIFRSBDPSA-N	454.477	3.074	0	1	JGAF	
COc1ccc(C[C@@H]2COCCN2C(=O)c2ccccc2-n2nccn2)cc1-c1cccnc1	205639629	OLMUIMIZDWOYII-OAQYLSRUSA-N	455.518	3.422	0	1	JGAF	
COCCN(CCCO)c1cc(N2CCCC2)nc2cc(-c3nc4cc(C)ccc4nc3C)nn12	207230095	LBZFKRHQZFCWNK-UHFFFAOYSA-N	475.597	3.392	0	1	JGAF	
O=C(NCc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)nc2)cn1)c1cc2ccncc2o1	223403629	DAMIUVWBDVGKFA-UHFFFAOYSA-N	462.409	3.399	0	1	JGAF	
C[C@@H]1C[C@@]2(C)CC(=O)[C@H]1[C@@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12	253668160	WDWXQJUJLWRBDX-LMICEFOSSA-N	474.001	3.020	0	1	JGAF	
CC1=C(CO)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1	255208633	DZDCMRGAFABKLR-PWRIVDCKSA-N	470.606	3.401	0	1	JGAF	
CCCCC[C@H](CC(=O)CCc1ccc(OS(C)(=O)=O)c(OC)c1)n1cc(C)c(O)nc1=O	299866932	WZPWOTSJCXQJFW-GOSISDBHSA-N	480.583	3.318	0	1	JGAF	
Cc1ccc(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2cccc(C(F)(F)F)n2)C3)c(-n2nccn2)n1	473170664	GTHMSGRTWNLACQ-VYDXJSESSA-N	458.444	3.457	0	1	JGAF	
NS(=O)(=O)c1ccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2c1	586956531	NBTXFQPPNHVIPR-UHFFFAOYSA-N	488.978	3.282	0	1	JGAF	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cccc(S(N)(=O)=O)c3[nH]2)c1	587051466	XUEHMECAOVEGOQ-KTKRTIGZSA-N	461.931	3.254	0	1	JGAF	
CCn1cc([C@]2(CN3CCOCC3)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1	587756742	LTNHAQRBOBNXNF-SPLOXXLWSA-N	451.384	3.223	0	1	JGAF	
CCCN1CCCC[C@H]1c1cccc2c1CCN2C(=O)Cc1nc(O)cc(N2CCOCC2)n1	1772616386	BHQXQFMLBHVXKN-NRFANRHFSA-N	465.598	3.088	0	1	JGAF	
O=C(c1ccc(Nc2cc3nc(-c4ccc(C(F)(F)F)nc4)[nH]c3cn2)nc1)N1CCNCC1	1857640031	FMNNQHJOGLNSAK-UHFFFAOYSA-N	468.443	3.223	0	1	JGAF	
Cc1ccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC(=O)N4CC[C@H](O)C4)[C@H](O)CC[C@@H]3[C@@]2(C)CO)cc1	2356321624	GJKBJBINUOJSSX-PDXGUAPVSA-N	488.625	3.081	0	1	JGAF	
CC[C@H](C)C[C@H](C)CC[C@@H]1CCC[C@H](c2c(O)c([C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)cn(C)c2=O)O1	2356475549	IBHQZHNSPLOUKU-XFYLCRMVSA-N	451.604	3.124	0	1	JGAF	
CC(=O)[C@](O)(C(C)C)[C@@H]1OC(=O)[C@@H]2[C@@H]1O[C@@H]1C=C3C4=C([C@H](O)C[C@]3(C)[C@H]12)[C@]1(C)CCC(=O)C[C@H]1CC4	2356622972	PPVRVPDJLWAGFQ-IEBKGRNFSA-N	498.616	3.065	0	1	JGAF	
COc1ccc2c3c(n(C(C)=C(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)[C@H]3O	2356661451	BOFFNKYESMKUPP-PTPZFQRBSA-N	479.577	3.497	0	1	JGAF	
Cc1ccc2c(c1)[C@]1(N[C@H](Cc3c[nH]c4ccc(O)cc34)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)C(=O)N2	2356687867	DNLOATWUMHBQPK-XHHBKWMTSA-N	492.535	3.350	0	1	JGAF	
O=C(NCC1CCN(C(=O)C(=O)c2cc3ccccc3o2)CC1)c1ccc2c(c1)OCCCO2	199720216	LCIKIFVAWIYNGL-UHFFFAOYSA-N	462.502	3.445	0	3	JGAF	
C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)c(Cl)c1)c1cccc(Br)c1	13489423	CTGVDALUQXEVRH-JTQLQIEISA-N	452.740	3.385	0	1	JGAF	
CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)C[C@H](O)c1ccccc12	27725208	SGKUIEBGUUGTOZ-RPWUZVMVSA-N	463.622	3.229	0	1	JGAF	
COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3cccc(O)c3)C2)c(OC)c1	40410589	CTYYSQDCEOJQIM-JOCHJYFZSA-N	453.520	3.413	0	1	JGAF	
Cc1ccc(Oc2cc(NCc3ccco3)c(S(=O)(=O)O)cc2S(N)(=O)=O)cc1C	40631459	HZCWPSNULZLZDN-UHFFFAOYSA-N	452.510	3.195	0	1	JGAF	
N[C@@H](Cn1c(=O)c(Cc2c(F)cccc2F)nn(-c2ccccc2F)c1=O)c1ccccc1	40877534	LIVUUMGDWYZXRC-FQEVSTJZSA-N	452.436	3.102	0	1	JGAF	
CC(C)NC(=O)C[C@@H]1c2nc(NC(=O)C3CCC3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43553529	BIHLRFWMEHISLW-RTDUUKPLSA-N	463.644	3.212	0	1	JGAF	biogenic
C#CCN(C)C(=O)C[C@@H]1c2nc(-c3cccnc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43554516	VEFLLGRXTQSIBM-WDOULJOOSA-N	453.608	3.102	0	1	JGAF	biogenic
Cc1cc([C@@H](OC[C@@H](O)Cn2cncn2)c2ccncc2)c2cc(Br)ccc2n1	49066615	USPCFGLXXVBSRU-UWJYYQICSA-N	454.328	3.459	0	1	JGAF	
C[C@H](O)c1cc(N2CCOCC2)cn2c(=O)c(O)c(-c3ncc(Cc4ccc(F)cc4)s3)nc12	58591372	HEXZLMLGLVCVEV-AWEZNQCLSA-N	482.537	3.143	0	1	JGAF	
CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)cc2C[C@@H]1C	66139184	AMRURXXIOGUNSH-KRWDZBQOSA-N	455.580	3.088	0	1	JGAF	
COc1ccc(CCN(C)c2ncc(C(=O)N3CCOCC3)c(-c3ccccc3)n2)cc1OC	82132665	PVXSLGMPDJOMMY-UHFFFAOYSA-N	462.550	3.312	0	1	JGAF	
CCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)CP(=O)(OCC)OCC	82193124	WUDRDMZIZUEEHL-VQTJNVASSA-N	454.504	3.355	0	1	JGAF	
CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)C1	82193358	UPBVCVMGGLFQOR-QHAWAJNXSA-N	483.565	3.205	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O	82197924	VOVPGZBASHUMPQ-AZOUXBGGSA-N	497.661	3.456	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN[C@@H](C)CO3)cc1	95690734	PJDHXRQRCWLMLV-DGGJZMOXSA-N	470.570	3.433	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)Cc1cncnc1	95711196	MXSDWDUFEFSQDV-HOOSLVGPSA-N	479.556	3.030	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2)C1CCC1	95899584	LZDDXNBPWKIZEF-RESCMLIYSA-N	476.573	3.395	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)Cc3ccccc3)cc2)c1	100109295	SRXNJNIQTKAFIS-GPOLMCQNSA-N	475.614	3.325	0	1	JGAF	
Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(O[C@@H]4COC[C@H]4O)ccc3Cl)nnc12	145754366	AFMMVILVJKCKDX-HUUCEWRRSA-N	465.819	3.459	0	1	JGAF	
CC[C@@H]1C[C@@]2(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C[C@@H](N[C@@H]3CCOC[C@@H]3OC)C[C@@H]2O1	169706005	PWUWHWVTTQBHPZ-SLCNQXHDSA-N	497.558	3.095	0	1	JGAF	
Cc1nc(-c2cn3c(n2)-c2cc([C@@H](C)N4CCN(C5COC5)CC4)c(C)cc2OCC3)n(C(C)C)n1	204424566	KURMGFIMTYGXOI-LJQANCHMSA-N	491.640	3.476	0	1	JGAF	
CC(C)(C)OC(=O)N1CC=C(c2cccc3c2CCN(S(=O)(=O)Nc2ncns2)C3)CC1	204958993	ARXYLVKKDMSLPD-UHFFFAOYSA-N	477.612	3.277	0	1	JGAF	
COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)NCc2ncccn2)cc1Cl	299836467	NHPLELWQQWPFLE-UHFFFAOYSA-N	491.939	3.445	0	1	JGAF	
COc1cc2oc(-c3cccc(OCCN4CCN(C)CC4)c3)cc(=O)c2c(OC)c1OC	473115515	UBGAHNJBARNOLW-UHFFFAOYSA-N	454.523	3.112	0	1	JGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cccc(S(C)(=O)=O)c4)[nH]c3c2)cc1	586925041	FAEJVUADOMYCCK-UHFFFAOYSA-N	457.533	3.443	0	1	JGAF	
COC(=O)[C@]1(CC[C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CN(C(=O)OC(C)(C)C)CCC1=O	587434939	COZANSKROREHRT-CXAHNHKCSA-N	487.549	3.351	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(c1cccc(S(=O)(=O)N(C)C)c1)CC2=O	587486978	MJJHDNNNVQQVTQ-XMMPIXPASA-N	475.563	3.409	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)CC(=O)O)cc2F)N1	587725085	NGSVXCSZNWHDAE-DGIBIBHMSA-N	474.323	3.383	0	1	JGAF	
O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(N1)c1cccn1C[C@H]2[C@H](O)c1ccncc1	962721713	WEQHQVZAXFWNCS-GWOFKNCZSA-N	461.415	3.247	0	1	JGAF	
Cc1cccc2c([C@@H]3c4cc(O)ccc4C[C@@H](C(=O)O)N3C(=O)[C@@H](N)Cc3ccccc3)n[nH]c12	963686462	KRVVKZPSDOUNHF-HWBMXIPRSA-N	470.529	3.074	0	1	JGAF	
COc1cc(Nc2nccc(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC	1772602532	KMGLILLKEGOQHC-UHFFFAOYSA-N	452.471	3.494	0	1	JGAF	
CC1=CC(=C[C@H](C)[C@]23OC(=O)C[C@]2(C)[C@@H]2C[C@]4(O)C[C@@H]5C(=O)OC(C)(C)[C@@H]5CC[C@@H]4[C@@H]2O3)OC1=O	2356547033	WPNZMJDTCMVTEH-JYOLWWDWSA-N	486.561	3.177	0	1	JGAF	
CC=C(C)C(=O)OC[C@H]1O[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)CCC=C(C)[C@H]3C2)[C@@H](O)[C@H](O)[C@H]1O	2356646819	PXRJSLMLULEIAQ-CSFXHVOYSA-N	466.615	3.261	0	1	JGAF	
CCC(=O)[C@](C)(O)C=CC[C@H](C)C=C[C@@H]1OC(=O)C[C@H](O)CC[C@](C)(O)[C@H](OC(C)=O)C=C[C@@H]1C	2356647198	FBTALAWSSYIJIO-FYEGQRAGSA-N	494.625	3.187	0	1	JGAF	
COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)c2cccc(Cl)c2)c1	198623187	ZUSUNOMNJDDKSN-FGZHOGPDSA-N	469.969	3.261	0	3	JGAF	
CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)NCCN2CCOCC2)cc1	4040947	RXUNCSGGDZPNHH-FYYLOGMGSA-N	474.964	3.085	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1	4310321	XLHNDBHRHGVWNM-FHZYATBESA-N	471.941	3.186	0	1	JGAF	
O=C(Nc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CO)C(=O)O)cc2)cc1)c1cc2ccccc2o1	28459476	FQMVAYHQICVINW-FQEVSTJZSA-N	480.498	3.076	0	1	JGAF	
NCCCCCCCCNc1ncnc2cc3c(cc12)ncn3[C@H]1CO[C@@H](COP(=O)(O)O)C1	29552164	XPAYHVHAUQAXAU-IAGOWNOFSA-N	492.517	3.130	0	1	JGAF	
CN1CCN(CC(=O)N[C@H]2CC3(N(C)C)C[C@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1	40395362	JMAOZDWVBBGYDL-MSQZBIEKSA-N	460.666	3.400	0	1	JGAF	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2c(OC)cc(OC)cc2C(=O)O)cc1	40767451	ZUEAZPZYZCCHPK-UHFFFAOYSA-N	464.540	3.465	0	1	JGAF	
O=C(O)C[C@@H]1CCCCN1C(=O)CNC(=O)Cc1ccc2nc(Nc3ccccc3)oc2c1	40934172	OGIDFAADTOXSPY-SFHVURJKSA-N	450.495	3.086	0	1	JGAF	
CCC[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N[C@H]2CCOC[C@H]2OC)C1	66076896	RMZBGTKZHNWNAQ-WHLIWEHUSA-N	498.590	3.482	0	1	JGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3ccnc(C(F)(F)F)c3)CC2)(C(C)C)C1	71294964	OPXCVQLQSGYEGM-QUFILJBYSA-N	498.590	3.337	0	1	JGAF	
CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CCOC)OC3)cc1	71296673	QPZOGYGGPPCZSA-FYSMJZIKSA-N	455.559	3.292	0	1	JGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C(C)C	82165430	DJSWKRWONVYOCJ-UPVQGACJSA-N	486.657	3.120	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C	95681057	MZKHETAQBTVJKU-OJLQRUNKSA-N	484.597	3.451	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C)[C@@H](C)CO3)c1	95687959	KASSFFCWQJULDI-NXMSCROESA-N	469.582	3.383	0	1	JGAF	
Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)CC1CC1)[C@H](C)CN([C@@H](C)CO)C2=O	95859906	UMOZNKGHKZWMME-ZMPRRUGASA-N	499.612	3.497	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1	95868287	KWUJGHWBESEPAX-KAGYGMCKSA-N	457.571	3.112	0	1	JGAF	
CCCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccc1F	95879285	UHDHIWLWFNAFLG-DTGGKOQTSA-N	475.564	3.344	0	1	JGAF	
COc1cc([C@H]2OC[C@H]3[C@@H]2C(=O)O[C@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	95909533	FOHDLKIPCXMQAD-FXLVCCLPSA-N	460.479	3.340	0	1	JGAF	biogenic,in-vitro
OCCn1cc(-c2cc(-c3cnn(CCO)c3)c3c(c2)[C@@](O)(C(F)(F)F)c2ccccc2-3)cn1	144898383	ZAZNGCHEXZTQOZ-HSZRJFAPSA-N	470.451	3.177	0	1	JGAF	
NC(=O)[C@@H]1CCCN1CCOCC1[C@@H]2CN(c3ncnc4scc(-c5ccc(F)cc5)c34)C[C@@H]12	146408372	AAFIZEFWYLOSAA-OPYAIIAOSA-N	481.597	3.146	0	1	JGAF	
COc1cc2nc(N3CCN(C)CC3)nc(N[C@@H]3CCCN(Cc4ccccc4)C3)c2cc1OC	149480692	MJLCDPRPZKVSMV-OAQYLSRUSA-N	476.625	3.475	0	1	JGAF	
O=C(NCC1CCOCC1)C1CCN(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1	166625129	CRJXYNBYQCDGPE-UHFFFAOYSA-N	463.582	3.389	0	1	JGAF	
CC(=O)c1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)c2)cc1	169311710	BSDBWQBCMNXDRS-UHFFFAOYSA-N	486.571	3.370	0	1	JGAF	
CCc1ccc(S(=O)(=O)N2[C@@H]3CCC[C@@H]2[C@@H]2c4c(cc(OC)cc4OC)CCN2C3=O)cc1	169353310	UIEYFILNLTYGIJ-PQNGQFLHSA-N	470.591	3.318	0	1	JGAF	
C[C@]12CC[C@H](C[C@H](N3C(=O)[C@@H](N[C@@H](CO)C(=O)O)Nc4ccccc43)C1)N2C1CCCCCCC1	169685510	OISHVNQWAMEVNR-PGDQTXBHSA-N	484.641	3.305	0	1	JGAF	
COc1ccccc1N1CCN([C@H](C)CCN2C(=O)[C@@H]3[C@H](c4ccccc4N3C)N(C)C2=O)CC1	195164690	XPIKZGSOZVTAGC-NGXZDTIWSA-N	477.609	3.050	0	1	JGAF	
CC(C)Oc1ccc(Nc2nc(=O)n(CC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl	200503756	VEMXKDNCOMOECJ-UHFFFAOYSA-N	479.320	3.376	0	1	JGAF	
CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2Cl)cc1	206070302	ZARVVSNATNIJPF-LXHROKJGSA-N	454.972	3.181	0	1	JGAF	
CNC(=O)c1cnc(Nc2cc(C)nc(C)n2)cc1Nc1cccc(-c2ncn(C)n2)c1OC	213523470	NDUJTDBPWASLNG-UHFFFAOYSA-N	459.514	3.139	0	1	JGAF	
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=C[C@H](O)[C@]6(C)[C@H]4CC[C@@]32C)C1	255283485	YCGBUPXEBUFYFV-IPYPROHWSA-N	472.622	3.145	0	1	JGAF	
COC(=O)[C@]1(CC(=O)c2c(C)nn(C)c2C)N[C@H](C)Cc2cc(Br)c(F)cc21	587753143	ABNYSXPLBJBESL-CFMSYZGJSA-N	452.324	3.114	0	1	JGAF	
O=C([C@H]1Cc2ccccc2[C@@]2(C=C(CN3CCc4ccccc4C3)OCC2=O)N1)C(F)(F)F	962768911	RVIKKUJIHUEZBG-ZJSXRUAMSA-N	456.464	3.069	0	1	JGAF	
COc1ccccc1CNC(=O)c1cc([C@]2(C)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c[nH]1	963219133	CTYXCODINDXJML-KCWPFWIISA-N	470.529	3.364	0	1	JGAF	
COCO[C@@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C[C@@H]1O	1772636732	XAFWCCIFPPZXSN-RBUKOAKNSA-N	463.412	3.247	0	1	JGAF	
COCCNC(=O)CN(C)C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1	1772643059	YTLQIVXCGBFRPD-UHFFFAOYSA-N	462.428	3.276	0	1	JGAF	
CCCNC(=O)c1ccc2c(ccn2-c2ncc3c(n2)N(c2ccn(C)n2)[C@H](CC)C(=O)N3C)c1	1857753011	IFQFOKVMLCZSRF-GOSISDBHSA-N	472.553	3.187	0	1	JGAF	
COc1cc([C@H]2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)c(OC)c3O[C@H]2CO)ccc1O	2356741903	ATDOPNYLGJKJMF-LADGPHEKSA-N	494.452	3.467	0	1	JGAF	
O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)[C@H]1CCCN1C(=O)c1cccs1	8694050	NEOMSNAMDUZHFM-WDMNMGCXSA-N	455.561	3.205	0	3	JGAF	
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CN=C(SCc3ccc(C)cc3)N1[C@@]2(Cc1ccccc1)C(=O)OC	61944575	JFQDRZLSNVGPMX-RSOWOKRSSA-N	491.613	3.058	0	3	JGAF	
COc1ccccc1NC(=O)Nc1ccc2c(c1)OC[C@@H](C)NC[C@@H](C)[C@H](OC)CN(C)C2=O	199225266	IRXSGRIJJAGSTK-SEPYTNNBSA-N	470.570	3.433	0	3	JGAF	
CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c1	4153982	YTWWZDMMJYAIDJ-CYSDGLOUSA-N	465.550	3.313	0	1	JGAF	
Cc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)N5CCOCC5)cc4)c13)NC2=O	13450204	CGEIQGIEURSJCE-UHFFFAOYSA-N	451.548	3.371	0	1	JGAF	
Cc1noc(C)c1COc1ccc(C(=O)N[C@@H]2CN(Cc3ccccn3)CCC[C@H]2O)cc1	15672117	GBHZFOFJBSPQEM-DNQXCXABSA-N	450.539	3.021	0	1	JGAF	biogenic
O=C(N[C@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@H]12)C1CCNCC1	15708840	HHRNMYJVIOKHES-SFTDATJTSA-N	486.494	3.023	0	1	JGAF	biogenic
COc1cc(=O)n2c(c1C(=O)N(C)Cc1cscn1)CCN(Cc1c(C)[nH]c3ccccc13)CC2	20207434	LLEFFYSOVFFNKH-UHFFFAOYSA-N	491.617	3.434	0	1	JGAF	
N=C(N)NCCC[C@@H](NC(=O)c1ccc(C(c2cccc(F)c2)c2cccc(F)c2)o1)C(=O)O	28707192	BJWWLNLMUDKISN-GOSISDBHSA-N	470.476	3.184	0	1	JGAF	
O=C(N[C@@H](CCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O)OCc1ccccc1	28756474	OYCLLPDCZQPWQL-QHCPKHFHSA-N	494.592	3.450	0	1	JGAF	
Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Br)cc2)C1	29125740	KKSLFTHPHPPNHS-MRXNPFEDSA-N	499.331	3.171	0	1	JGAF	
NCCCC[C@H](O[P@](=O)(O)CCCCc1ccccc1)C(=O)N1CC(F)(F)C[C@H]1C(=O)O	29249497	DQBCFGOJHKOPFY-ROUUACIJSA-N	476.457	3.030	0	1	JGAF	
CC[C@@H](CC[C@H](O)/C=C/[C@H]1[C@H](OC(C)=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)OC(C)=O	33820487	RPLPBOQMXRLFMI-IBIZPJJJSA-N	454.560	3.155	0	1	JGAF	
CCCCC/C=C/C=C/C=C/[C@@H](O)[C@@H](C)[C@@H](C/C=C/[C@H]1OC(=O)C=C[C@H]1O)OS(=O)(=O)O	33954366	GGSVZPLREMJSBU-VPOIWJLCSA-N	470.584	3.209	0	1	JGAF	in-vitro
C/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)COC(=O)c1cccc(C(=O)c2ccccc2)c1	36330527	TVKJCTARWUXOGZ-GXDHUFHOSA-N	470.307	3.247	0	1	JGAF	in-vivo
C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)(C)C)C(=O)O	40863241	KRSCQXLHMCGLOU-ISHWALGHSA-N	470.614	3.083	0	1	JGAF	
COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cccc(O)c5c(=O)[nH]4)CC3)c2c1	45194889	KLPFJZGVTJCNCG-VWLOTQADSA-N	474.561	3.078	0	1	JGAF	
COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4C)OCCO5)CC3)c2n1	52996373	RMLKZXPYTSTTTA-QFIPXVFZSA-N	464.566	3.006	0	1	JGAF	
NC(=O)CCNC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCc1ccccc1F	82190856	HPAJNWWGCKJENR-UHFFFAOYSA-N	473.508	3.276	0	1	JGAF	
Cc1ccc2c(c1)cc(CN1C(=O)[C@@]3(NC(=O)c4ccccc4N3)c3ccccc31)n2S(C)(=O)=O	95591256	SQPJIDGQUAEVKS-SANMLTNESA-N	486.553	3.313	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C	95679429	ZMVFIDDWBBZNAJ-HYFFOGBASA-N	486.638	3.498	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95687038	WJUYSWWAMIQYKA-SRGWNRLKSA-N	485.556	3.431	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)Cc1cccnc1	95702344	RGAHYZNMSVUCBA-WZOHSFFVSA-N	496.633	3.044	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(C(=O)C2CC2)C[C@H]1C	95796688	GMSPGMPHRJPROC-SXGZJXTBSA-N	499.530	3.320	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2	95887987	YLSJJEXLPRQGDE-LSWJPFSZSA-N	486.613	3.295	0	1	JGAF	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccccc3)O[C@H]1CO2	95888879	ZYJQZMHVTPLEPQ-SFLYRZDNSA-N	479.577	3.368	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCc3cccc(F)c3)CC[C@@H]21	95889329	AIJCDTFJRLMPMH-SSPYTLHUSA-N	495.551	3.261	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CC3)CC[C@H]21	95889428	VFQVHMZVXMUJDT-DSKINZAPSA-N	483.590	3.297	0	1	JGAF	
CN1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(F)cc1)C2	101641437	NCALBOPMMTWYGT-KAOXLYBCSA-N	457.977	3.491	0	1	JGAF	
CCOC(=O)C(=CNc1ccc2c(c1)C(Nc1ccc(Cl)cc1)=NS2(=O)=O)C(=O)OCC	103096303	JSWITPJSCIDBKN-UHFFFAOYSA-N	477.926	3.323	0	1	JGAF	
CCOC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(Cl)cn1	114684793	GRHVGTKJYJHQLN-HNNXBMFYSA-N	474.308	3.335	0	1	JGAF	
CS(=O)(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)Cc1c(F)cccc1F	117292143	QEBKJAISEXTAPD-ACDBMABISA-N	477.577	3.236	0	1	JGAF	
CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=N[C@H]1c1ccccc1Br	141341865	SXTDAAVJTRESPK-SFHVURJKSA-N	491.411	3.146	0	1	JGAF	
c1cc2c(cc1[C@H]1OC[C@@H]3[C@@H](O[C@H]4OC[C@@H]5[C@@H](c6ccc7c(c6)OCO7)OC[C@H]45)OC[C@H]13)OCO2	143445849	IQECZXIWZWURLO-WGPINCKBSA-N	482.485	3.181	0	1	JGAF	
COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)COc1cccnc1)CC2	144069007	HLSCLBURCIUMFN-UHFFFAOYSA-N	450.466	3.487	0	1	JGAF	
O=c1oc2ccccc2n1CCCCCCN1CCN(CCn2c(=O)oc3ccccc32)CC1	473085928	YYWFGFJQIVQFDD-UHFFFAOYSA-N	464.566	3.381	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1	586946209	ORNUBUIEVVGGCY-SNVBAGLBSA-N	475.880	3.409	0	1	JGAF	
Cc1ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1C	587046053	TUONMUJGWVHLRU-FUOQNJDISA-N	472.659	3.192	0	1	JGAF	
Cc1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1	587139064	DHXBSNRDZKYVPX-UHFFFAOYSA-N	454.321	3.461	0	1	JGAF	
COC(=O)c1ccc2oc(SCC3=C[C@]4(Oc5cc(OC)cc6c5C(=O)[C@H]4C6)C(=O)CO3)nc2c1	587452150	MFNKIINKPWKVGY-PUAOIOHZSA-N	493.493	3.385	0	1	JGAF	
CCCn1cnc2c1c(=O)n(CCCc1c(C)[nH]c3c1c(Br)cc1n[nH]cc13)c(=O)n2C	587622879	IQVWTCHBCMARHV-UHFFFAOYSA-N	498.385	3.368	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(C)(=O)=O)cc2N2CCN(C)CC2)N1	587848832	IYRDICZFKGUDRF-JLCFBVMHSA-N	496.446	3.367	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C(F)(F)F)cn2)C[C@H]1c1ccc(F)cc1	1772619549	RZBRCJKSIOFPRH-IBGZPJMESA-N	485.503	3.454	0	1	JGAF	
CN1CCC(NC(=O)c2ccc(Nc3cc(NCc4ccccc4)c(C(N)=O)cn3)cc2)CC1	1772650893	NYSLPKXXILEKDL-UHFFFAOYSA-N	458.566	3.360	0	1	JGAF	
N=c1ccc(-c2cn(-c3c(F)ccc(NS(=O)(=O)c4cccc(Cl)c4)c3F)nn2)c[nH]1	1857558247	NGSHIRNMRKRWQI-UHFFFAOYSA-N	462.869	3.474	0	1	JGAF	
CN1C(=O)S/C(=C\c2cc(OCc3cnc(-n4ccnc4)nc3)c(O)cc2Br)C1=O	1857559463	OFLRDAALHSKQQB-BNCCVWRVSA-N	488.323	3.376	0	1	JGAF	
COc1c2c(cc3oc4c(c(=O)c13)[C@H](c1ccc(NO)cc1)C=C[C@H]4O)O[C@@H](C(C)(C)O)C2	2356307784	ROWQEWYKWPDNDW-ZSZQSSIHSA-N	451.475	3.412	0	1	JGAF	
CC[C@]12C=CCN3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@@H]1Oc1ccccc1)[C@@H]32	2356682131	FXGQSCPFAGCGFX-DCKLBNTMSA-N	490.600	3.157	0	1	JGAF	
COc1ccc2c(c1)[C@H](O)[C@H]([C@@H]1COc3ccc(OC)cc3[C@@H]1OCCC1=C[C](N)NC=C1)CO2	2356829797	MRRKMQBUXAVECD-XQVMISGQSA-N	479.553	3.394	0	1	JGAF	
Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(C(C)(C)C)cc2)c1	61904646	PUAVQXXMXFUDBI-XMMPIXPASA-N	460.571	3.470	0	3	JGAF	
COc1ccc2c(c1)OC[C@H]1[C@@H]2N2C(=O)CN(C[C@H]3CCCO3)C(=O)[C@@]2(C)[C@H]1c1ccccc1	61931360	LMUZKFCZVHJYTN-QKKOEJSUSA-N	462.546	3.151	0	3	JGAF	
COc1ccc(-n2nnnc2[C@H](c2ccccc2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1	72138155	QVVJIIHJFBWLKS-VWLOTQADSA-N	495.587	3.189	0	3	JGAF	
COc1ccccc1NC(=O)N1CCC[C@H](c2nc3n(Cc4ccc(C)cc4)[nH]nc-3c(=O)n2)C1	103950901	LSIYBIBHULTVSL-SFHVURJKSA-N	473.537	3.243	0	3	JGAF	
Cc1c(NC(=O)C2=CNN3C2=N[C@H](c2ccco2)C[C@@H]3C(F)(F)F)c(=O)n(-c2ccccc2)n1C	104035851	DMILWTZJKNSKOG-FUHWJXTLSA-N	486.454	3.194	0	3	JGAF	
O=C(Nc1ccc(F)cc1)[C@@H](CCc1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1	199247550	LYBUDUDPFLPADA-XMMPIXPASA-N	452.574	3.006	0	3	JGAF	
CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)C3)cc2C[C@@H]1C	245245727	MWPIJFMACZFPTL-WFHKDSDPSA-N	475.655	3.326	0	3	JGAF	
CC(C)c1ccc(N2C(=O)[C@@H]3C[C@@H](NS(=O)(=O)c4ccc(F)cc4F)CCN3C2=O)cc1	3840321	YIZGAEFXEQEYRK-LPHOPBHVSA-N	463.506	3.366	0	1	JGAF	biogenic
COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2ccc(Br)cc2)CCO1	27710640	VMXVBKOMYNPDNE-OAHLLOKOSA-N	468.779	3.324	0	1	JGAF	
CCOC(=O)[C@H](C)Oc1cccc2c(=O)n([C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)ccc12	29048371	RXMVGMOTHXYYLJ-CVEARBPZSA-N	466.490	3.303	0	1	JGAF	
O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1sc2c(c1C(=O)N[C@H]1CCNC1)CCCC2	64548336	CFYCEUGQUDABFL-ZDUSSCGKSA-N	495.571	3.451	0	1	JGAF	
CN1CCC[C@@H]1COC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1	82086168	IJLNDAXYWGJJHI-UYAOXDASSA-N	469.563	3.356	0	1	JGAF	
COc1cc2nc(N3CCC(C(N)=O)CC3)nc(NCCc3cccc(OC)c3OC)c2cc1OC	82130829	RUSVCXHCTDJPDK-UHFFFAOYSA-N	495.580	3.021	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCO)N(C(=O)c3cccc(Oc4ccccc4)c3)C2)c1	82213995	NMDHXIZKTAIMFE-UIOOFZCWSA-N	490.556	3.396	0	1	JGAF	
CSCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1	82220388	WXARLXVBUUYVRF-XZOQPEGZSA-N	489.682	3.194	0	1	JGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1[C@@H](C)CC	82236006	NGEPNIUYJQLIBK-NGYIFUPDSA-N	486.657	3.201	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2cccc(F)c2)[C@H](N2CCC2)CC3)c1	88261031	AWMOCMUPVJTTMP-BJKOFHAPSA-N	468.598	3.385	0	1	JGAF	
COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1	95892735	QVBIDJFZXMTPPC-VMRPVKRXSA-N	456.470	3.022	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F	95900704	UWAUWNPQHFTMFN-AHNRGXKQSA-N	486.515	3.404	0	1	JGAF	
O=C(NCC[C@@H]1CC[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccc(F)cc1	95904630	SMCSLAAODNPEPX-QRFRQXIXSA-N	466.460	3.346	0	1	JGAF	
CNC(=O)CN1CC[C@H](Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1	96911236	AWIBZULFCHWDKS-ZDUSSCGKSA-N	459.909	3.374	0	1	JGAF	
CC(C)(C(=O)N[C@@H]1[C@H]2CCC[C@@H]1C[C@H](C(=O)O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	100065756	JBFDKOOTXBMPAU-ZTLOJTPVSA-N	482.547	3.397	0	1	JGAF	
COc1cccc(-n2c(SCC(=O)N3CCOCC3)nc3c4ccccc4nc-3c2O)c1	100705691	FPLCLHKUOKAJJM-UHFFFAOYSA-N	450.520	3.190	0	1	JGAF	
C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn([C@H](c5ccccc5)C5CCS(=O)(=O)CC5)c4)c3C[C@@H]1C2	144146651	SDZFNFGEAWBFTM-DVKBMCPXSA-N	479.606	3.398	0	1	JGAF	
O=C(CNC(=O)COc1ccc(Br)cc1)NCc1ccc(Br)cc1F	299835419	VRVIIPKDEWXBKZ-UHFFFAOYSA-N	474.124	3.162	0	1	JGAF	
Cc1nc2cccc3c2c(c1CCCN1C(=O)[C@@H]2[C@H](N=CN2C)N(C)C1=O)-c1ccccc1C3=O	587106922	OVTMMDMZJULFMC-UKILVPOCSA-N	467.529	3.250	0	1	JGAF	
COC(=O)[C@@H]1C[C@]2(CN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587579859	ADJDOJAYQXXSSY-VRXSFPRUSA-N	455.463	3.275	0	1	JGAF	
COc1ccc(N2N=C(C(=O)O)[C@]3(CC2=O)N[C@H](C)Cc2ccc(F)c(Br)c23)cc1	587767787	JMIZXZNJXINUIF-WSVYEEACSA-N	476.302	3.204	0	1	JGAF	
CC12CN3CC(C)(CN(C1)C3c1cccc(N)c1)C21c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12	962674175	VTWQDNVQDLRERR-YCAMSRAFSA-N	497.643	3.467	0	1	JGAF	
C[C@]1(O)CCN(C(=O)CNC(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1	1772636519	ZBMJZEFAMYMVFG-QFIPXVFZSA-N	474.439	3.154	0	1	JGAF	
Cc1nnc2c(=O)n(C3CCCC3)c3nc(Nc4ccc(N5C[C@@H](C)N[C@H](C)C5)cc4)ncc3n12	1857543104	HORXVQSVJNQPCR-HZPDHXFCSA-N	473.585	3.188	0	1	JGAF	
O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1ccccc1)C2	1857574147	BDOOKFKZIMWHAH-HSZRJFAPSA-N	475.614	3.096	0	1	JGAF	
C[C@@H](N=c1[nH]c(Oc2c(F)c(F)c(F)c(F)c2F)nc(=NCCN(C)C)[nH]1)c1cccc(F)c1	1857775170	FFERVKXZCPJIRC-SNVBAGLBSA-N	486.420	3.489	0	1	JGAF	
Cc1ccc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2c1	8582819	OKDVFHXOYFOYFA-QGZVFWFLSA-N	470.576	3.211	0	3	JGAF	
COc1ccc(N(CC(=O)NCCc2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1	9723436	ONGNUPUKXPUETK-UHFFFAOYSA-N	457.552	3.163	0	3	JGAF	
COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3cc(C(C)=O)cs3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12	36386522	VRZXACQQIUEVCQ-IFOBJOEFSA-N	496.585	3.310	0	3	JGAF	
COc1cccc(CCNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)c1OC	790970	PIGKDCOSKLHCCW-JTHBVZDNSA-N	496.608	3.033	0	1	JGAF	
CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(N4CC[C@@H](N(C)C)C4)nc3c2)n1	27527051	MZRDVQIKQLTLHV-JHTBKMLMSA-N	481.622	3.298	0	1	JGAF	
COc1cccc(-c2c3n(c(=O)n(C[C@@H](N)c4ccccc4)c2=O)[C@H](c2ccccc2)CO3)c1	28136540	AFMDTFNICURUOZ-PKTZIBPZSA-N	455.514	3.367	0	1	JGAF	
COc1cc2c(cc1OC)CN(c1c(F)cc3c(=O)c(C(=O)O)cn4c3c1OC[C@@H]4C)CC2	29127026	GHBOMYUKIZRYPX-LBPRGKRZSA-N	454.454	3.372	0	1	JGAF	
CCCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1	29337038	BYKXWUVZFQIAHX-QGZVFWFLSA-N	486.550	3.170	0	1	JGAF	
CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CC(=O)O)C2	38942511	XKVDTEPESVJNPJ-OWAUWMPXSA-N	459.608	3.409	0	1	JGAF	in-vitro
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)CC(N)=O)[nH]c3ccc(Cl)c(F)c23)c1	40895272	KBNLUWZXFHNUPZ-LBPRGKRZSA-N	465.934	3.404	0	1	JGAF	
C[C@@H]1C[C@@]2(C)CC(=O)[C@@H]1[C@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12	40900429	WDWXQJUJLWRBDX-NGXZKRIUSA-N	474.001	3.020	0	1	JGAF	
COC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CCC1CCCCC1	40934142	PBHHRZWVZDTWDB-VXKWHMMOSA-N	458.599	3.347	0	1	JGAF	
COc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Oc2ccccc2C)CC1	40940567	BAEDYIHFWIAZME-NRFANRHFSA-N	476.577	3.104	0	1	JGAF	
CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1	43061104	WRTFCJVEHCGEBT-ILBGXUMGSA-N	454.523	3.300	0	1	JGAF	
CC1(C)C[C@@H](NCCCN2CCCC2=O)c2cc(C(=O)NCCCN3CCCC3)ccc2O1	82174048	FCYLZPPMZGHJGO-JOCHJYFZSA-N	456.631	3.107	0	1	JGAF	
COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H](C)CO)cc1OC	82209363	WHHHWRKLFRHXRJ-OXFYSEKESA-N	483.005	3.034	0	1	JGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@@H](C)O	82219045	OTVBRUCETWNBMQ-FECOIKTFSA-N	480.605	3.214	0	1	JGAF	
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	84386320	HMXPOCDLAFAFNT-KMVGCZDSSA-N	499.714	3.397	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C	95679434	ZMVFIDDWBBZNAJ-PNLZDCPESA-N	486.638	3.498	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)Cc1ccccn1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95687977	ZHTWHZLVOPBLSL-IECBHUPTSA-N	496.608	3.005	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)OC[C@H](C)N(C)C[C@H](C)[C@H](OC)CN(C)C2=O	95688267	IWIMNOPCXNXEKC-LLJLJFOGSA-N	469.582	3.383	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)C(=O)C1CC1	95701612	NXJCFKLRIFPIIG-CIGXFKOQSA-N	463.578	3.341	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95713117	NICMGLNUNPCMMY-OGKFIPCTSA-N	459.612	3.015	0	1	JGAF	
COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1	95891557	GYUGZRURJGTLND-LMNJBCLMSA-N	474.460	3.161	0	1	JGAF	
Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)cc2)n1	100097980	KOTGODCEORJYIF-CALCHBBNSA-N	452.490	3.004	0	1	JGAF	
Cc1cc(-c2noc(-c3cc(CC(C)C)c(C)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	103257918	BVAJHDUZKISYLF-IBGZPJMESA-N	473.595	3.437	0	1	JGAF	
CC1CN([C@H]2Cc3cc(F)c(OCCNS(=O)(=O)c4cn(C)cn4)cc3[C@H]2Cc2ccccc2)C1	114202823	GGOFPOBAPMHJSK-VWNXMTODSA-N	498.624	3.119	0	1	JGAF	
O=C(Nc1ccc(Cl)c(S(=O)(=O)[C@@H]2CCNC2)c1O)Nc1cccc2c1OC(F)(F)O2	115475523	APBXDCDLFXRMCV-SECBINFHSA-N	475.857	3.147	0	1	JGAF	
COC(=O)c1cc(OCCCCSc2nc(-c3ccccc3)cc(=O)[nH]2)cc(C(=O)OC)n1	169327742	KSDCYFDFKIFELE-UHFFFAOYSA-N	469.519	3.356	0	1	JGAF	
Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3O[C@H](C)CN)c12	169708348	NERKBYATHYHROD-CYBMUJFWSA-N	460.579	3.290	0	1	JGAF	
O=C1N=Nc2nc(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc3cccc1c23	169710177	JWNBYJCXVRKZRG-UHFFFAOYSA-N	456.915	3.027	0	1	JGAF	
O=C(O)C1=C(O)[C@H](C(=O)O)[C@]23CCCCCCCCCC[C@]12[C@@H](C(=O)O)C(O)=C3C(=O)O	195480386	ZMKPCPGPHSPHTG-VSQRZIILSA-N	452.456	3.096	0	1	JGAF	
COc1ccc2c(c1)c(CC(=O)N1[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3C[C@H]31)cn2C(N)=O	205039771	KPMQAHFTFYYQQU-DLPLYFIVSA-N	498.942	3.218	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)[nH]c2c1	587038394	SHCMCIPPTTUSTG-ZDUSSCGKSA-N	474.612	3.341	0	1	JGAF	
COC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2	587395155	KOXWOEOKILVPMR-LOSJGSFVSA-N	474.554	3.451	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(S(C)(=O)=O)cc1N1CCN(C)CC1)CC2=O	587490690	XZPQTYOLCOKJGU-QHCPKHFHSA-N	458.580	3.207	0	1	JGAF	
O=C(O)c1cccc2c1CCN[C@H]2c1c(N2CCN(c3ccccc3F)CC2)nc2ccccn2c1=O	963136067	XPGRWIZBHAGEKY-RUZDIDTESA-N	499.546	3.094	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)C[C@H]1c1ccc(F)cc1F	1772616818	CDDIBAYPGHOKBS-INIZCTEOSA-N	493.454	3.186	0	1	JGAF	
O=C(NCc1ncccc1F)c1cn(CCNCc2nc3ccccc3[nH]2)nc1C(F)(F)F	1857535472	SXPQKIXFYSQBCV-UHFFFAOYSA-N	461.423	3.032	0	1	JGAF	
COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1	1857570400	UAHDIKFHLMWTTE-ZYMCBDGHSA-N	470.562	3.452	0	1	JGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(CC(=O)O)cc2)o1)[C@@H](CC)N(O)C=O	1857587898	OOQSODFEUOWYPX-WOJBJXKFSA-N	487.553	3.200	0	1	JGAF	
O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3cc(Br)sc3c2=O)CC1	1857656431	YWFIAKMDSABYQR-UHFFFAOYSA-N	476.396	3.207	0	1	JGAF	
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cccc(F)c1C(=O)N2	1911570855	YFPHYYQZYGFSGV-UHFFFAOYSA-N	463.517	3.453	0	1	JGAF	
CC(=O)O[C@]12C[C@H](C)[C@](O)(CCC3=CC(=O)OC3)[C@]3(C)CCC[C@](C)([C@@H]4CCC[C@@H]4NN1)[C@@H]23	2356353579	QXSLYFITPGPAHA-IBXKIBAZSA-N	460.615	3.369	0	1	JGAF	
CC1=C[C@@]23C(=O)[C@@H](C=C(COC(=O)C(C)C)[C@H](O)[C@]2(O)[C@@H]1OC(=O)C(C)C)[C@@H]1[C@H](C[C@@H]3C)C1(C)C	2356529872	VCJSRQIINLBCDA-YGNLSDDFSA-N	488.621	3.229	0	1	JGAF	
O=C(O)[C@@H]1Cc2c(ncn2Cc2cccnc2)CN1C(=O)C(c1ccccc1)c1ccccc1	13446826	VMODHRMGBXVUAN-DEOSSOPVSA-N	452.514	3.496	0	1	JGAF	
O=P(O)(O)[C@@H](Cc1cccc2c1OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1	26006176	XVTHDQIYTRAPLI-UNMCSNQZSA-N	493.460	3.215	0	1	JGAF	
CC(=O)O[C@H]1OCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2c(c1)N[C@@H]1C=CC=C[C@H]1S2	27208077	ICAMPLIGNURBFB-ZFWHQAMZSA-N	485.606	3.006	0	1	JGAF	
Cc1cn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2cc[n+](C)cc2)c(=O)[nH]c1=O	35080011	XBEIAPUKOLJNSE-KTKRTIGZSA-O	454.550	3.234	0	1	JGAF	
CCCC[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)N1CCS(=O)(=O)CC1	40865959	PJGVUHJHLMESCZ-NRFANRHFSA-N	485.631	3.294	0	1	JGAF	
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c(C2CCC2)n1)C(=O)NCc1ccccc1	45284371	JHAFPHOTQFPSLM-ZCYQVOJMSA-N	484.604	3.072	0	1	JGAF	
O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC3(C[C@]1(O)COc1c(F)ccc(F)c12)OCCO3	71340361	KMVZJCVWTCVJBI-PZJWPPBQSA-N	472.893	3.338	0	1	JGAF	
CN(C)Cc1cncc(-c2ccc3[nH]c(-c4n[nH]c5ncc(N6CCN(C)CC6)cc45)nc3c2)c1	72177935	JPQRTCXNCDUECH-UHFFFAOYSA-N	467.581	3.377	0	1	JGAF	
COc1cc2nc(N3CCN(C(=O)c4cnccn4)CC3)nc(NCc3ccccc3)c2cc1OC	82118360	LMSXGERDQIQKMO-UHFFFAOYSA-N	485.548	3.012	0	1	JGAF	
COc1cc(-c2nc(N3C[C@H](C)C[C@@H](C)C3)ncc2C(=O)N2CCOCC2)cc(OC)c1OC	82143491	ZUMWLUUHVFZXQY-IAGOWNOFSA-N	470.570	3.124	0	1	JGAF	
O=P(O)(O)[C@H](Cc1cccc2c1OCO2)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1	84403485	XVTHDQIYTRAPLI-IFMALSPDSA-N	493.460	3.215	0	1	JGAF	
COc1cc2c3c(n(CCCn4ccnc4)c(=O)c2cc1OC)-c1cc2c(cc1[C@@H]3O)OCO2	95572295	OUWYYUSIWFKABL-DEOSSOPVSA-N	461.474	3.096	0	1	JGAF	
CCOC(=O)C(Cl)=C1CCN(c2ccc(N3C[C@H](Cn4cc(F)nn4)OC3=O)cc2F)CC1	95581281	JQNIDWVQGGVOAQ-HNNXBMFYSA-N	481.887	3.238	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1	95708509	DZVQDVUAADHBAW-QZTZHPFYSA-N	492.551	3.275	0	1	JGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccccc1)O2	95818940	ZPQZMRPPCAYKJS-YPCDYVTLSA-N	496.652	3.498	0	1	JGAF	
CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H]1C	95865043	FCICMSAWARGRSK-YZVOILCLSA-N	487.519	3.320	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(C)=O)CC31CN(Cc2cc(-c3ccccc3)on2)C1	95868894	CBCBOVNRQORCER-HSZRJFAPSA-N	472.545	3.481	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1	95892065	BQTFYWBFEVOYIE-CUWPLCDZSA-N	499.568	3.232	0	1	JGAF	
O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1C[C@H]2CC[C@H]1C2	100933182	GVQXXGAXPNKSFA-RYUDHWBXSA-N	489.315	3.350	0	1	JGAF	
O=C(NC1CC1)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1	117713522	ROIHCRTXXJIAPG-XMMPIXPASA-N	479.540	3.123	0	1	JGAF	
COc1cc(-n2cnn3nc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@H](O)C1CC1	118789055	DXLNSICNAKMOOX-FQEVSTJZSA-N	452.898	3.359	0	1	JGAF	
C[C@H](CO)C[C@H](O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	118925030	IUDLTALIVYVWDS-YEOVLLJGSA-N	452.676	3.353	0	1	JGAF	
CCCNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c(=O)c1=O	136370704	PXIRXWTXNHRLLB-HNNXBMFYSA-N	491.331	3.166	0	1	JGAF	
CO[C@H]1C[C@@]2(CC[C@]3(O2)[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2CC(=O)[C@]3(C)OC(C)=O)CO1	141111682	LKSFITIHGZYUMQ-CJOGUOKHSA-N	466.571	3.336	0	1	JGAF	
CC(=O)N1CCC(C(=O)N2CCN(c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)CC2)CC1	166580304	IAGFENBIFVRTIT-UHFFFAOYSA-N	475.593	3.141	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1C[C@H](F)[C@H](N)CCO1	205646000	ZNKBCQQYCPIUSJ-SCRDCRAPSA-N	466.489	3.173	0	1	JGAF	
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)O[C@]12CC[C@@H](C(=O)O)CN2	255213326	GPTPCRUWEMJUEE-WQRRYOOFSA-N	459.627	3.322	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)cc(C)c3[nH]2)[C@@H](C)O)cc1	586939856	XYSVTEKZFFFRPN-DIFFPNOSSA-N	454.346	3.043	0	1	JGAF	
CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3c(N)ccnc3[nH]2)cc1	586949052	PCMZTGRGZOOHFY-UHFFFAOYSA-N	469.523	3.424	0	1	JGAF	
CC[C@@H](C)n1ncc(I)c1-c1nc2c(S(=O)(=O)N(C)C)cccc2[nH]1	587181429	QPGBWRLLSAMHIN-SNVBAGLBSA-N	473.340	3.252	0	1	JGAF	
N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2cc(I)cnc2[nH]1	587259819	MPOYWRDIWHJBSE-AWEZNQCLSA-N	465.295	3.269	0	1	JGAF	
COc1cc2c3c(c1)O[C@@]1(c4ccccc4OC(=O)[C@@H]1CN1C(=O)c4ccccc4C1=O)[C@@H](C2)C3=O	587437956	MDVQKIQUSAWMQF-JVAKCPTJSA-N	481.460	3.170	0	1	JGAF	
CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)O1	587614222	BQBDLUUQOPLWAF-ADJOYUPOSA-N	470.474	3.121	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2[nH]c(C)c(C(=O)OC)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587795527	YAZKEAKICBYBNF-MLMJSJRWSA-N	495.345	3.230	0	1	JGAF	
COc1ccc(Cl)cc1C(=O)N1CCC[C@@H](C(=O)NCC(=O)COc2c(F)cccc2F)C1	621477861	RBXMNNZBZKBQNF-CQSZACIVSA-N	480.895	3.243	0	1	JGAF	
O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2ccc3c(c2)OCCO3)(C2CCNCC2)N1	962972540	JKWHOVKMJGEDQK-HXOBKFHXSA-N	464.896	3.232	0	1	JGAF	
O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1ccc(F)cc1)C2	1857562647	PJGPTGREQGXGBH-QHCPKHFHSA-N	493.604	3.235	0	1	JGAF	
COCCC[C@@H]1Oc2cc(CCCO)c(OC)cc2[C@H](O)[C@@H]1[C@H]1COc2ccc(OC)cc2[C@H]1O	2356769412	DDVUMQRREVTSTA-MSEJXGMSSA-N	488.577	3.208	0	1	JGAF	
C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O	2356825015	HAXKWAFMTWSKKD-YDKGFSIVSA-N	482.595	3.040	0	1	JGAF	
O=C(C[C@@H]1C/C=C/CCCC(=O)O[C@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1	35200568	QIZVRWHEGPTDNA-KSCGDEOPSA-N	478.589	3.243	0	3	JGAF	
COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@]1(C)CCN1C(=O)Cc1ccc(Cl)cc1Cl	61907088	AMOCCJPZXNNOLV-NRFANRHFSA-N	485.389	3.349	0	3	JGAF	
COCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CC(C)(C)CC=C2N(Cc2ccccc2)C1=O	95568620	MTFSKZPARJFLJO-FQRUVTKNSA-N	456.583	3.441	0	3	JGAF	
CC(C)C[C@H](NC(=O)N1CCc2ccccc2C1)C(=O)N[C@H](Cc1ccccc1)C(=O)CF	13606570	KKXXHPXIHYYHPQ-PKTZIBPZSA-N	453.558	3.435	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2C(=O)N2CCc4c(Cl)cccc4[C@@H]32)cc(OC)c1OC	13681252	XEKMPCJIWGFDKK-JQVVWYNYSA-N	498.963	3.438	0	1	JGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)N(Cc2ccccc2)CC1=O)OCc1ccccc1	13819401	KYIOYAKHUFJXLN-DQEYMECFSA-N	499.567	3.011	0	1	JGAF	
COc1ccc(C)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(=N)N)c(O)c2)c1	13864360	IKLXDEWOQLCYRB-UHFFFAOYSA-N	456.520	3.382	0	1	JGAF	
CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(C)c(C)cc1c2C[n+]1ccccc1	29131542	SNJXHVLPVRGHSC-LJAQVGFWSA-N	482.560	3.422	0	1	JGAF	
COC12CC3C[C@@H](C1)C(NC(=O)[C@H](C)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)[C@H](C3)C2	35087375	RHLWLLOOQKGFSE-PFVWQIRQSA-N	466.548	3.321	0	1	JGAF	
COc1cc(Nc2nc(NCc3cc(F)cc(F)c3)n3ccnc3c2C(N)=O)cc(OC)c1	40874282	WDHMIVYBPPHCDV-UHFFFAOYSA-N	454.437	3.479	0	1	JGAF	
CC(C)CNC(=O)[C@H](C)NC(=O)[C@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1	66076399	IIRKZUQWGYJVEG-RXFWQSSRSA-N	451.567	3.287	0	1	JGAF	
CC(=O)N1CCN(c2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccc(F)cc3)n2)CC1	82216431	KUYMVGIFDGOQRY-UHFFFAOYSA-N	465.504	3.063	0	1	JGAF	
Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)n(C3CC3)c(=O)c12	88345983	QDKRCSPVHQRRLS-UHFFFAOYSA-N	472.290	3.020	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95713128	NICMGLNUNPCMMY-PIHFRFDSSA-N	459.612	3.015	0	1	JGAF	
Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cncnc1)O2	95731534	XPLVEXAVWRQRFN-DFIYOIEZSA-N	475.593	3.199	0	1	JGAF	
CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95846996	DGSOXKKLHVIDDH-UECWXEIQSA-N	492.661	3.231	0	1	JGAF	
COc1ccc(NC(=O)Nc2cccc3c2O[C@@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)C3=O)cc1	95849159	RMUSSKPHVHOYNI-JLHGSKIFSA-N	470.570	3.121	0	1	JGAF	
C[C@H](NC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2C)c1ccccc1	95881687	XOPHINQZQCNQKH-CJYVJLDJSA-N	461.537	3.125	0	1	JGAF	
CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C	102149354	SZMCUJANOZVTMD-DNMDOMGASA-N	495.620	3.135	0	1	JGAF	
C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CC[C@H](O)C2)cc2c(=O)cc(N3CCOCC3)oc12	116734881	POGRSRTXDYICAW-YWZLYKJASA-N	499.514	3.288	0	1	JGAF	
CS(=O)(=O)N1CCN(c2ccc(-c3c(O)ccc4[nH]c(=O)c5sccc5c34)cc2)CC1	165360426	HDIYECOPFHOBAY-UHFFFAOYSA-N	455.561	3.197	0	1	JGAF	
O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2ccc(O[C@@H]3CCOC3)cc2C1	299855081	DAQXVZHMMCPNML-DNQXCXABSA-N	450.535	3.157	0	1	JGAF	
COc1cc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)c([N+](=O)[O-])cc1OC	299874994	CGYLIYUNGMNNNG-XKAWVMRWSA-N	469.494	3.124	0	1	JGAF	
O=C(c1c(F)cccc1-c1ncccn1)N1[C@H]2CC[C@H]1[C@@H](N=c1cnc(C(F)(F)F)c[nH]1)C2	473179593	WQGAVWGGVVYYFU-RCBQFDQVSA-N	458.419	3.371	0	1	JGAF	
O=S(=O)(NCCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)c1c(Cl)cccc1Cl	586943142	PAZPPFHXGCWFGM-UHFFFAOYSA-N	493.376	3.450	0	1	JGAF	
CC(=O)N1CCC2(CC1)C[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)c1ccc(OCC(=O)O)cc1O2	587398981	JYIKYZJQUAPOHY-SANMLTNESA-N	480.517	3.065	0	1	JGAF	
CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC(=O)c2cc(C)cc(N)c2O1	587408524	HCZGBOJOBCFOCF-XMMPIXPASA-N	472.563	3.176	0	1	JGAF	
CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587616075	YYOQNPIQFLVEFG-SZUKKWSHSA-N	479.510	3.376	0	1	JGAF	
COC(=O)c1cn2c3c(sc2n1)[C@]1(CCC3)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962964956	KEOMXGIFLNHNIH-BIBXISHDSA-N	467.881	3.293	0	1	JGAF	
CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C	1772629013	VWQANMZHGAIBQQ-UGMNXZDISA-N	488.621	3.192	0	1	JGAF	
CC(C)(C)Nc1c(-c2ccc(Cl)cc2)nc2[nH]c(=O)c3ncn(CCN4CCOCC4)c3n12	1857562604	BTDDZUSBQMVHTM-UHFFFAOYSA-N	469.977	3.235	0	1	JGAF	
Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(OC(F)F)c3)sc2n1	1857606342	WCPGIDREVICXCU-UHFFFAOYSA-N	461.538	3.170	0	1	JGAF	
C[C@@H](Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC(=O)N1c2ccccc2C=Cc2ccccc21	1857769064	HBCGZIVOWNWVLL-INIZCTEOSA-N	457.490	3.281	0	1	JGAF	
CC(=O)O[C@@H](C[C@H](O)C(C)(C)O)C(C)=CCOc1ccc(CCNC(=O)c2ccccc2)cc1	2356337985	JUYRJOFZJVQKKJ-DQEYMECFSA-N	469.578	3.438	0	1	JGAF	
COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1OC	4355189	OCEQMHDTOSIFJP-UHFFFAOYSA-N	485.591	3.175	0	3	JGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C1(c2ccccc2)CC1	13583003	YATFQCCJMDFCAF-PSRNMDMQSA-N	471.642	3.351	0	1	JGAF	
CC(C)Cn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c(C(=O)N2CCCCCC2)c1	14957110	SUGDGIDUPGSCEN-UHFFFAOYSA-N	453.539	3.179	0	1	JGAF	
CCN[C@H](C)[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1	27997221	ZOYBWFUJPHXJOB-CHWSQXEVSA-N	460.456	3.326	0	1	JGAF	
Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@@H](C(=O)O)[C@H](C)O)CCCC3)cc2)c1	28219783	GVNDRWHOBYTCFW-FDDCHVKYSA-N	468.550	3.126	0	1	JGAF	
COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(C/C=C/c4ccc(F)cc4)CC3)[C@@H]1CO2	28654965	CVKQUGPVDVFRAT-GXSXDHCHSA-N	467.541	3.285	0	1	JGAF	
N=C(Cc1c(C(=O)NN2CCOCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1)NO	45353477	LNAVXMDEEDVXQA-UHFFFAOYSA-N	489.363	3.322	0	1	JGAF	
Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(C#N)c3)s1)CCN(CCC(=O)O)C2	68247800	RTYLWBBVJYIXHG-UHFFFAOYSA-N	452.540	3.191	0	1	JGAF	
CCCCNC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82085997	LOJNEIQGXXOVEO-IBGZPJMESA-N	465.506	3.302	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C	95687416	MSFDHOMVTQPFLT-VWKPWSFCSA-N	460.600	3.108	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95701384	SRWCIXUXRZGSNR-SVMVAKDDSA-N	464.628	3.281	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)Cc1ccccn1	95728375	AGFVFFRRZABBNN-UMEGOILYSA-N	496.633	3.044	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@H]21	95888572	FYKALRNIYOTQTK-LSWJPFSZSA-N	469.582	3.112	0	1	JGAF	
O=C(NCc1ccc(C2=NCCN2)cc1)c1ccc(-c2cc3ccc(C4=NCCN4)cc3[nH]2)cc1	103258087	CWZJLNYYRJMHRK-UHFFFAOYSA-N	462.557	3.465	0	1	JGAF	
O=C(NC[C@@H]1CN(c2ccc(N3CCC[C@@H](O)C3)c(F)c2)C(=O)O1)c1ccc(Cl)s1	113087286	DSPTYTXUFIODET-ZIAGYGMSSA-N	453.923	3.257	0	1	JGAF	
CC1(C)c2[nH]nc(NC(=O)c3ccc4ccccc4n3)c2CN1C(=O)N1CCN2CCC[C@@H]2C1	148991742	SBWOFCSNBDTEBS-QGZVFWFLSA-N	459.554	3.161	0	1	JGAF	
CCC[C@@]1(C(=O)OCC)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21	169293702	WJGZXCDXWQBGNK-PIXQIBFHSA-N	466.534	3.256	0	1	JGAF	
C[C@H](O)[C@@H](O)c1cnc(N2CCN(C(=O)Nc3nc4ccc(F)cc4s3)CC2)c(Cl)c1	206128285	IUYRAEMECZANJJ-APPDUMDISA-N	465.938	3.252	0	1	JGAF	
CC[C@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1	299875043	CJURHMGVIFFTOO-KSNOWIBYSA-N	498.668	3.201	0	1	JGAF	
Cc1ccc2nc(N3CCOCC3)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1	587793618	RPSNYLNOHYTQKU-SPLOXXLWSA-N	487.373	3.365	0	1	JGAF	
COc1ccc(N2C=C[C@]3(N[C@@H](C(=O)O)Cc4c(C(F)(F)F)cc(F)cc43)C(C(=O)O)=N2)cc1	962690435	AHFYCIHSZWMMPC-DYESRHJHSA-N	479.386	3.122	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)C[C@@H]1c1ccc(F)s1	1772585627	FFIGBVGCGVEXLG-GFCCVEGCSA-N	481.493	3.109	0	1	JGAF	
O=C(CC1([C@H]2CO[C@H]3CCC[C@H]3N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(CO)CC1	1772608515	CTBZZDADVQDIEM-BHIFYINESA-N	497.057	3.052	0	1	JGAF	
C[C@@H](O)CNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1	1772621414	QFLBKOYCTHTQES-VALFRTSSSA-N	475.536	3.374	0	1	JGAF	
O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2ccccc2F)CC1	1857646782	UCYATNLHTSXELH-UHFFFAOYSA-N	450.403	3.491	0	1	JGAF	
FC1(F)CC[C@@H](N=c2nc(-c3cccc(C(F)(F)F)n3)[nH]c(=NC3CN(c4cccnc4)C3)[nH]2)C1	1857765150	MOFOELJBPOCBKQ-CYBMUJFWSA-N	492.456	3.092	0	1	JGAF	
CC1(C)O[C@@H]2[C@@H]3C(=O)CC[C@]4(C)[C@]3(CC[C@@H]3Cc5c([nH]c6ccccc56)[C@]34C)O[C@]2(O)[C@@H]1O	2356326305	WNFRKMDAAWKQEQ-OXCVPFEISA-N	451.563	3.373	0	1	JGAF	
CCOC(=O)C1=CC(=CCN2C=CNC2)c2c(cc3c(c2OC)[C@@H]2CCC[C@](C)(O)[C@H]2O3)O1	2356852334	QPKYCDJZUKTYKA-KXXXHFJOSA-N	454.523	3.031	0	1	JGAF	
COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)[nH]c3C[C@H]2CN1C(=O)c1ccccc1	8829583	WELXITGPURGGKZ-HGIQPGCESA-N	489.547	3.422	0	3	JGAF	
CC(C)CN1C(=O)[C@]2(CC(=O)N(C)[C@H]2c2ccccc2)c2cc(-n3cc(CN(C)C)nn3)ccc21	203470372	NZEBWNHJOXVPNB-AHKZPQOWSA-N	472.593	3.173	0	3	JGAF	
CC(C)C[C@@H](N)[P@@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	4393694	TXXKMCPWNCYHRN-FSSWDIPSSA-N	460.511	3.259	0	1	JGAF	
O=C1CN2Cc3cc(OCCCC(=O)N(CCCCCO)C4CCCCC4)ccc3N=C2N1	26939820	CONRIWTZDUBKBH-UHFFFAOYSA-N	456.587	3.102	0	1	JGAF	
COc1ccc(Cl)cc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccccc43)c2=O)CC1	28604128	CQVOUGAYKKUSBQ-UHFFFAOYSA-N	470.982	3.389	0	1	JGAF	
Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4F)N(C)C(=O)CO5)CC3)cccc2n1	28954307	ORRRWUZIONHTFN-UHFFFAOYSA-N	464.541	3.234	0	1	JGAF	
Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)N(C3CC3)C(=O)[C@H]24)cc1C	35394269	KGCNAULEANMBFN-ZQJODEMWSA-N	491.632	3.496	0	1	JGAF	
CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CC[C@H](N(C)C)C3)cc2c1=O	58583795	PQVGMPPZJAKOKA-IBGZPJMESA-N	455.990	3.086	0	1	JGAF	
COc1cc2nc(N3CCN(c4ccccc4)CC3)nc(NCCCN3CCCC3=O)c2cc1OC	82132084	WKVQWEOUGCSXBE-UHFFFAOYSA-N	490.608	3.398	0	1	JGAF	
CCC[C@@H](C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NC[C@@H](C)CC)C1	82201569	FNHOKBNXEZKHKR-DLBZAZTESA-N	481.597	3.468	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1	82219203	HYIHSARLSRIGFM-MBPAZGTNSA-N	456.583	3.235	0	1	JGAF	
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4C[C@H](C)O[C@H](C)C4)nc3n2)cc1CO	95590796	PYBZGBUQJGDFIX-OKZBNKHCSA-N	479.581	3.031	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccncc1)CC31CN(C(=O)C2CCCC2)C1	95665979	HSRDAYZYKQVKPY-XMMPIXPASA-N	474.605	3.401	0	1	JGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)C2CCC2)O3)cc1	95701157	NOXLWXGQIVECCW-XFAGBWLFSA-N	481.593	3.236	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95725958	IKRCBGVJLYAPGL-VAKHBYJMSA-N	490.597	3.400	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)Cc1cccnc1	95729881	GZXGVCWGUQOPSM-XLNZFTOWSA-N	450.583	3.396	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1	96923453	MSXPXCLRTNXLCH-HSZRJFAPSA-N	493.541	3.403	0	1	JGAF	
Cn1cc(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)ccc1=O	118242774	ZRBJDFXMLCWRQJ-GOSISDBHSA-N	450.449	3.300	0	1	JGAF	
COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)C(=O)NCCN(C)C)c2c1C	118821261	FVTQAVXRXDMCOS-ZDUSSCGKSA-N	475.546	3.114	0	1	JGAF	
CC(=O)c1nc(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)n2ccccc12	148301172	SLJSXZAVVKCTHT-LZQZEXGQSA-N	468.916	3.178	0	1	JGAF	
O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]21)NCCN1CC=C(c2c[nH]c3ccccc23)CC1	169352867	MVDIHPTYPOOXGQ-WMTXJRDZSA-N	467.639	3.099	0	1	JGAF	
O=C1N=C[C@H](C(=O)NCCCN2CCC(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)N1	169716454	MEJWDFXNVSXWGU-PGRDOPGGSA-N	455.509	3.197	0	1	JGAF	
Cc1nc(-c2cn3c(n2)-c2cc([C@H](C)N4CCN(C5COC5)CC4)c(C)cc2OCC3)n(C(C)C)n1	204424575	KURMGFIMTYGXOI-IBGZPJMESA-N	491.640	3.476	0	1	JGAF	
COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3Cc4occc4[C@@](C)(O)[C@@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]12	238757299	PAOFCVFJMGGVOH-VCBAJBJZSA-N	462.539	3.138	0	1	JGAF	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](C)CO	299879166	KHZGVTSCUDRNET-FOVJLYNBSA-N	491.588	3.380	0	1	JGAF	
CC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@H]3C[C@H]32)c2ncccc12	473228917	WISVBZBDCPWXKI-XYPHTWIQSA-N	482.338	3.025	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc4c(cc3[nH]2)OCCCO4)C(C)C)cc1	586938710	QUBFZHZHLMEMRK-QFIPXVFZSA-N	472.567	3.036	0	1	JGAF	
CCOC(=O)c1ncn(C[C@]2(c3ccc(Cl)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1	587420799	JDKHMPHASJHQCS-UZUQRXQVSA-N	453.882	3.460	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@](Cn1nnc(C(=O)OC)c1C(=O)OC)(c1ccccc1)CC2=O	587474815	HJWRYFLPYWPLAT-RUZDIDTESA-N	479.489	3.070	0	1	JGAF	
CC(=O)[C@H](CN1C(=O)c2ccccc2C1=O)[C@]1(C)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N21	962663756	JLPWLZXMPDVSDO-QLCOJLISSA-N	485.540	3.050	0	1	JGAF	
CCOC(=O)CCC[C@@]1(c2ccc3c(c2)OCCO3)NCCc2ccc(C(=O)N(C)C)cc21	962927013	CZWOHNBZNMAEEQ-SANMLTNESA-N	452.551	3.282	0	1	JGAF	
Cc1cccc2c1OCCC[C@@]21N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963667935	PSFJRYMBSQQZOM-QEMZJVQQSA-N	486.568	3.443	0	1	JGAF	
COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccccc1OS(=O)(=O)c1ccc(C)cc1	59722017	AIGBXSUULPYTPZ-TZEULACYSA-N	459.564	3.040	0	3	JGAF	
Cn1cnc(S(=O)(=O)N2CCCC[C@@H]2c2cc(C(=O)Nc3ccc(F)c(Cl)c3)no2)c1	61925749	VLUDNKQJLPVESL-MRXNPFEDSA-N	467.910	3.369	0	3	JGAF	
COC(=O)C1=C(C)N(C)C(NCc2cc(OC)c(OC)c(OC)c2)=N[C@H]1c1cccc(F)c1	199424490	IQDCLEWDSMBPQI-NRFANRHFSA-N	457.502	3.431	0	3	JGAF	
C[C@H](NC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1)c1ccccc1	9610584	IMDITQKAZYRMSG-XDHUDOTRSA-N	463.559	3.468	0	1	JGAF	
CSCC[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc(C)cc1	16031507	LDMYBMBMHOJFJZ-WSTZPKSXSA-N	454.596	3.046	0	1	JGAF	biogenic
CSCC[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc(C)c(C)c1	16042211	GFDZUPWISVEMTF-SVFBPWRDSA-N	468.623	3.354	0	1	JGAF	biogenic
COC(=O)[C@@H]1[C@H](COC(C)=O)Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3	26497260	KCMYOLOOCDSTHZ-PBNUPURSSA-N	472.490	3.098	0	1	JGAF	
O=C(Cc1cccc(NCC(F)(F)c2ccccn2)[n+]1[O-])NCc1cc(Cl)ccc1-n1cncn1	28524472	VOOQHTCWTCQPDK-UHFFFAOYSA-N	499.909	3.012	0	1	JGAF	
CNC(=O)c1ccc(C)c(Nc2nc(N3CCCN(C)CC3)nc3c2cnn3-c2ccccc2)c1	29048575	WJDAXCXTJSCIBR-UHFFFAOYSA-N	470.581	3.369	0	1	JGAF	
CS(=O)(=O)c1ccc(CN(C(=O)Cc2ccccc2)c2cc(F)cc(-c3nnn[nH]3)c2)cc1	84722820	HMMHQAOGZUYNNS-UHFFFAOYSA-N	465.510	3.185	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)c2ccccn2)C[C@@H]1C	95686797	LNJYZEGHPUAFBW-LLJLJFOGSA-N	494.592	3.077	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)N(C)C[C@H]1C	95691840	GLJKQBVQGMWNRJ-KHCICDEESA-N	453.583	3.304	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@H](C)[C@@H](OC)CN(C)C2=O	95692730	NNPXJSNOAUXSRD-ATLLOTDBSA-N	497.592	3.300	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCC2)Oc2ncc(-c3ccccc3F)cc2C1=O	95701230	KVAMXDDXXUCBEG-SAHWJRBASA-N	469.557	3.366	0	1	JGAF	
Cc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)O)O[C@@H]2CO3)c1	95888513	YPRRDRZXIQTUHO-FBBABVLZSA-N	453.495	3.494	0	1	JGAF	
CO[C@H]1/C=C\CC/C=C\C(=O)O[C@@H](/C(C)=C/[C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O	169356826	TYTDEHCAAKKYOG-HHDWUUFDSA-N	489.609	3.191	0	1	JGAF	
Cn1ncc2c1[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)[C@H]1[C@H]3C[C@@H]4C[C@@]1(C2)C[C@]4(C)O3	195146137	YQFJLFIRBMHTJS-OKDSEKPDSA-N	481.549	3.336	0	1	JGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](O)[C@H]2CC3=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O	257400838	CWIUUACMAKLANV-VMJULLHMSA-N	486.561	3.127	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)[C@H]4CCCOC4)ncc3F)C2)cc1	261156458	QCBGTXARXDXRMA-NBHGPNQESA-N	457.550	3.086	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OC	299876232	FHGAFAUQLGHOGY-GMHONNGPSA-N	474.642	3.327	0	1	JGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N1C[C@H]2ON=C(Br)[C@H]2C1)OCc1ccccc1	473153895	CSFRNUTUVLLJJY-GBESFXJTSA-N	472.339	3.090	0	1	JGAF	
COC(=O)c1c(CC(=O)O)[nH]c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587793596	RKBARCVDYBFSCN-GSDQLPOLSA-N	453.308	3.436	0	1	JGAF	
COc1cc([C@H]2CC(c3ccco3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC	653780478	MRRSCCZDIPUBAA-GOSISDBHSA-N	457.508	3.309	0	1	JGAF	
CCOC(=O)[C@@]1(c2ccccc2C2OCCCO2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21	962647618	YBKSCOPBLWROTA-AUSIDOKSSA-N	495.450	3.426	0	1	JGAF	
CN(C)C(=O)c1ccc2c(c1)[C@](C[C@H](NC1CC1)C(=O)O)(c1ccc(Br)cc1)NCC2	962927030	DDCHMWZETOTVPO-URXFXBBRSA-N	486.410	3.136	0	1	JGAF	
O=C1O[C@@H](CNC(=O)C23CC4CC(CC(C4)C2)C3)CN1c1ccc(N2CC3(COC3)C2)c(F)c1	1772603279	CKSYFFCYAWQDTP-JUZOYQPNSA-N	469.557	3.320	0	1	JGAF	
CC[C@H](CC[C@H](O)C=C[C@@H]1[C@H](OC(C)=O)C[C@@H](O)[C@@H]1CC=CCCCC(=O)OC)OC(C)=O	2356329402	DILYBEDJTMAIIY-PAXOCGFSSA-N	468.587	3.244	0	1	JGAF	
COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@@H](CCCO)CC[C@H](C)O)OC(C)=O)ccc1O	2356367700	CGJJKYQBYVLBKI-GCUYEVCFSA-N	454.560	3.137	0	1	JGAF	
C[C@H](CO)CCC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356570586	OVRQFVWSTBRXSY-UBLVNMBASA-N	452.676	3.498	0	1	JGAF	
CN1C(=O)[C@@]23CCCN2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OC=CC(C)(C)O1)C(C)(C)[C@@H]2C3	3795210	JPDNNPOSGMWCHG-NNSXXJBVSA-N	463.578	3.435	0	1	JGAF	biogenic
O=C(N[C@@H]1N=C(c2ccccc2)c2cc(N3CCCC3)cc3c2N(CC3)C1=O)c1ccncc1	13835624	QSYHFFMXNLYLGJ-VWLOTQADSA-N	451.530	3.178	0	1	JGAF	
COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(Cc1cccc(C(F)(F)F)c1)CC2	23128884	PFDZUYAGDQDOJZ-UHFFFAOYSA-N	475.467	3.457	0	1	JGAF	
O=P(O)(O)[C@H](Cc1cccc2c1OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1	26006181	XVTHDQIYTRAPLI-RBBKRZOGSA-N	493.460	3.215	0	1	JGAF	
O=C(O)C[C@@H]1Nc2ccc(C(=O)NCc3nc4ccccc4[nH]3)cc2CN(Cc2ccccc2)C1=O	26954208	JGGRRPJUGFVMKY-QHCPKHFHSA-N	483.528	3.291	0	1	JGAF	
CNC(=O)c1cccc(S(=O)(=O)Nc2ncc(Br)nc2OC)c1-c1ccccc1	29204497	JYFKMUUBEICGRX-UHFFFAOYSA-N	477.340	3.075	0	1	JGAF	
CCCC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@@H]4O[C@H](C[C@@](C)(O)[C@H](OC)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	40917813	IPJWOGNRRLDDDL-PWFLCTGGSA-N	452.588	3.400	0	1	JGAF	
C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC(=O)N(CCC(F)(F)F)C2=O	43202270	PZLZSJOMODRVQS-WWNBULGVSA-N	474.501	3.043	0	1	JGAF	
COc1ccc(CNC(=O)[C@H](CCO)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	66102078	TXLYXUUUCJMJRM-MHZLTWQESA-N	473.617	3.470	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3cccnc3SC)C2)c1	82214466	HPQNRVGJGTWDMU-IZBOUPIGSA-N	499.633	3.032	0	1	JGAF	
COc1cc2ncnc(NNC(=S)NC(=O)c3ccc(C(F)(F)F)cc3)c2cc1OC	84712356	UDZVJILTTHBVHO-UHFFFAOYSA-N	451.430	3.297	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)C(=O)C1CCC1	95711390	MKLDFZURSXKUJK-YGKZAACZSA-N	469.557	3.366	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H]1CN(C)C	95822787	VPMPLFBICILMPX-PMAPCBKXSA-N	454.571	3.041	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(C(=O)C5CC5)C[C@@H]34)cc2)cc1	95875399	FCNLNHSJTRJKFE-GSDHBNRESA-N	461.606	3.217	0	1	JGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccc(Cl)cc1	95887799	VYCGBAYEGCCJIH-KOVSNXQUSA-N	494.966	3.434	0	1	JGAF	
COc1cccc(NC(=O)C[C@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)c1	95887976	PTZCLHRRZULPCZ-KIFXHHALSA-N	493.560	3.453	0	1	JGAF	
CNC(=O)Nc1ccc(-c2nc(N3C[C@H]4CC[C@H](C3)O4)c3cnn([C@H]4CC[C@@H](O)CC4)c3n2)cc1	101313214	LQBQQAXIISEIGM-UAFMIMERSA-N	477.569	3.088	0	1	JGAF	
Cc1cnc(-c2c(Cl)cnc(N3CCC(NC(=O)CCS(C)(=O)=O)CC3)c2F)c(C)c1	146824701	NKJKYAXHDKBHME-UHFFFAOYSA-N	468.982	3.073	0	1	JGAF	
N[C@@H]1[C@@H](OCc2ccccc2)O[C@H](COC(=O)Nc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1N	169366642	NTQJVHGLALEUBV-JMTTVTNBSA-N	477.561	3.417	0	1	JGAF	
O=C(O)CCCCCCCOc1ccc(NC(=O)[C@@H]2C(=O)N[C@H](Cc3ccc(O)cc3)C2=O)cc1	169717325	KURYDYHBAXJYPT-FYYLOGMGSA-N	482.533	3.061	0	1	JGAF	
CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(-c3ccccc3S(N)(=O)=O)cc1OCC2	204427164	NYRUZLNXNYIJPF-UHFFFAOYSA-N	450.524	3.096	0	1	JGAF	
CC(C)c1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2(C)COC2)c1	205407228	ZHAAHVPYFDDLLE-QHCPKHFHSA-N	467.522	3.340	0	1	JGAF	
CCCC[C@H](C(=O)c1cc(CC(C)C)c(O)c(C=O)c1O)[C@H]1C[C@@H](O)[C@]2(O[C@H]2CC)[C@H](O)O1	238749808	MCZMNWYYIJABPO-KFMASZADSA-N	464.555	3.114	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC	299875414	CXEAJKOYPBRHDH-SMABACABSA-N	499.520	3.337	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(Br)c(C)nc2[nH]1	586945562	JDIGKPFYORDJDB-ZDUSSCGKSA-N	465.373	3.462	0	1	JGAF	
CCN(CC)C(=O)CN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21	587596609	RVTJGSVWSYQSCX-YIXXDRMTSA-N	472.497	3.464	0	1	JGAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1	587863973	VADJTOPXHMVCIV-AWEZNQCLSA-N	497.499	3.052	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C3CC3)nc2)C[C@H]1c1cccc(F)c1	1772609884	BJWFIIDTLXIZBM-QHCPKHFHSA-N	457.571	3.313	0	1	JGAF	
Cc1cc(COc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COc4ncccc4O3)cc2=O)nn1C	1772617191	ZTRRROXFCKAERO-JOCHJYFZSA-N	486.528	3.306	0	1	JGAF	
CC1=CC=CC=CC[C@H](C)NC(=O)C=CC=CC=C[C@H](C)[C@H](O)[C@H](O)[C@@H](O)C[C@H](O)C=CC=C1	1857628410	HLJLAUKKXYIBLT-FLKASFRGSA-N	469.622	3.204	0	1	JGAF	
C[C@H](CC[C@H](O)[C@@H](C)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356454252	FAYYTQMQTAKHRM-DVLSUAQRSA-N	466.659	3.446	0	1	JGAF	
CC1CCN(c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NC[C@@H]4CCCO4)c2C3=O)CC1	61948755	GOXZPMUEZFXNEF-SFHVURJKSA-N	468.575	3.209	0	3	JGAF	
CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC	768012	RRVWREPFSRLKMH-ZAAXVRCTSA-N	462.930	3.345	0	1	JGAF	
CN(C)c1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@@H](OC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]32)cc1	25233580	JGSUWRYWYDSQAD-FUMNGEBKSA-N	479.455	3.285	0	1	JGAF	biogenic
O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)Cc1c(Cl)cccc1Cl	26391171	FPKXAUXDDALABQ-KRWDZBQOSA-N	468.289	3.418	0	1	JGAF	
COc1ccc(NCc2cncnc2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	28524932	TXMNJORWSRBZPA-UHFFFAOYSA-N	475.549	3.220	0	1	JGAF	
CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccc(F)cc2)c2ccc(O)cc2)ccc1O	28957975	SBODSLJSCYTSFK-OFNKIYASSA-N	460.527	3.215	0	1	JGAF	
COc1cc2c(cc1N1CCN[C@@H](C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2	28960748	CSVAMLDUAFBVNO-INIZCTEOSA-N	470.620	3.368	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)NCCNC(=O)NC34CC5CC(CC(C5)C3)C4)cccc12	36330767	NSOMGQRBOZMHGB-UHFFFAOYSA-N	470.639	3.452	0	1	JGAF	
COc1ccccc1N1CCN([C@H](C)CCN2C(=O)[C@@H]3Nc4ccccc4[C@H]3N(C)C2=O)CC1	40980217	MJSWUYVQRQFXAK-DQMJNTIXSA-N	463.582	3.025	0	1	JGAF	
O=C(NCc1ccc(-c2ccccc2)nc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@H]1c1cccc(Cl)c1	71333351	KFPKPRXWALTBIY-RBZQAINGSA-N	479.964	3.104	0	1	JGAF	
CC(=O)O[C@H](CNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1C(=O)O)c1ccccc1	95557073	VIQABRGEUVDMSR-DNQXCXABSA-N	474.513	3.147	0	1	JGAF	
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cn2cc(F)ccc2n1	95559753	PCRWWFINVOSHRN-OAHLLOKOSA-N	481.355	3.414	0	1	JGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c2ccncc2)O3)cc1	95700619	WGSGXVSODFBLEX-RLSLOFABSA-N	488.588	3.444	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)c1ccncc1	95867080	AFRNSCQDZLFFKD-BSRJHKFKSA-N	464.566	3.036	0	1	JGAF	
C[C@@H]1C[C@H]1C(=O)Nc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1	113090559	VXAFCTCYCJJFOM-YIFZBPKDSA-N	463.513	3.154	0	1	JGAF	
C[C@H]([C@@H](O)CC[C@@H](C)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	118925012	DNMOMLRFWQIHJP-FTGINFJWSA-N	452.676	3.353	0	1	JGAF	
CC(C)[C@H](O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149157443	VDQZYRCKECVTGJ-URWDPPFZSA-N	479.547	3.437	0	1	JGAF	
COc1cc(F)c(CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)c(F)c1	168498153	LWOCHMODWREDCI-WNXIRNOKSA-N	487.591	3.410	0	1	JGAF	
NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1Nc1c(Cl)cnc2[nH]c(-c3cccc(N4CCOCC4)c3)nc12	169329253	VCLHKFSMXAYHRB-SPLQCWDRSA-N	464.957	3.203	0	1	JGAF	
C[C@H]1CN(c2ccc(Nc3ncc4c5cc[nH]c(=O)c5n(C5CCCC5)c4n3)nn2)C[C@@H](C)N1	201263452	JKJDKKJUIWZTSO-GASCZTMLSA-N	459.558	3.108	0	1	JGAF	
CC[C@H]1O[C@H]2Oc3c(C)c(O)c(C)c4c3[C@@H](C[C@H](c3ccc(OC)cc3)O4)O[C@@H]2[C@@H](O)[C@@H]1O	232408014	QCXFDMQUKXARQH-ZFAXNSJKSA-N	458.507	3.217	0	1	JGAF	
COc1cc(OC)c2[nH]c(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)nc2c1	586951633	RZEWTWUQFBRJGB-UHFFFAOYSA-N	452.330	3.450	0	1	JGAF	
C[C@H](N1CCN(CCO)CC1)[C@@]1(c2cccs2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587616288	ZVXLANTWAOQPGN-RNHNHXFSSA-N	480.586	3.309	0	1	JGAF	
Cn1cc(I)c(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)n1	587655478	JMUFKXHMTHBTCE-UHFFFAOYSA-N	492.223	3.368	0	1	JGAF	
Cc1nn(C)c(C)c1[C@@]1(CN2CCOCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587760379	YAGKUKQMGXXMOD-YEJXKQKISA-N	451.384	3.049	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(CC(=O)OC(C)(C)C)[C@H](C(=O)O)C2)N1	587772862	XMVOJGPAFCXLPU-ODLKPZKQSA-N	471.367	3.208	0	1	JGAF	
COC(=O)c1c(C)[nH]c(C(=O)C[C@@]2(C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587789092	BXYNDQCEBIWYNU-MLMJSJRWSA-N	495.345	3.495	0	1	JGAF	
COC(=O)N1CC[C@@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)c2)C1	1772581255	USONKDKTOQLTQK-WZONZLPQSA-N	478.524	3.489	0	1	JGAF	
COc1ccc(OC2CCN(c3nc4c(nc3NC(C)C)CCN(C(C)=O)C4)CC2)c(F)c1	1772599667	XKTBIBQLAGXRKU-UHFFFAOYSA-N	457.550	3.397	0	1	JGAF	
Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccccc4[nH]3)C[C@H]2C)n1	1772603025	OLHGESOLUMYHMP-GFCCVEGCSA-N	490.515	3.342	0	1	JGAF	
Cc1cc(COc2ccc3c(c2)CCn2c-3cc(OC[C@H]3COc4ncccc4O3)cc2=O)nn1C	1772617192	ZTRRROXFCKAERO-QFIPXVFZSA-N	486.528	3.306	0	1	JGAF	
Oc1nc(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc(-c2cc(F)cc(F)c2)cs1	1772647365	CXLYMTOTDNTWHO-MRXNPFEDSA-N	474.537	3.251	0	1	JGAF	
CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3OCCO)nc2N1C(C)C	1857571731	RTXCCFIAPPYLHZ-HXUWFJFHSA-N	496.612	3.234	0	1	JGAF	
C=CC(=O)Nc1cccc(Nc2cc3c(N4CCCC4)nc(OC4CCOCC4)nc3cn2)n1	1857634042	RWQYNRAJKOVPGE-UHFFFAOYSA-N	461.526	3.446	0	1	JGAF	
N=C1N[C@@]2(c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F)COCC[C@H]2CC1(F)F	1911572708	HPFYCMCPLABMMZ-WLRWDXFRSA-N	453.396	3.011	0	1	JGAF	
CC(C)(C)CC(=O)N1CC[C@H](CC(=O)O)[C@@H](CCN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C1	2356502085	XDDWTLRPYJCZNS-CGXNFDGLSA-N	457.615	3.033	0	1	JGAF	
C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1	13478944	YMXUAJCFZILPQJ-DJNUBURMSA-N	452.555	3.287	0	3	JGAF	
CC1(C)C(=O)[C@@H]2C[C@@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@H]1CC(=O)O	19795906	UKTUQKGXNWDYAI-KNHOTVDQSA-N	470.518	3.246	0	3	JGAF	in-vitro
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCc3ccccc3)O[C@H]1CO2	95888283	QIJXMYWWFUKJJH-FJIJXJHWSA-N	479.577	3.165	0	3	JGAF	
Cc1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)s3)C2)c(=O)n(-c2ccccc2)n1C	201439958	MNKVUMPUBFVRIC-HNNXBMFYSA-N	495.026	3.239	0	3	JGAF	
C[C@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)CCCO1	13442247	RDYYKKRRLZVNCE-HRAATJIYSA-N	466.321	3.322	0	1	JGAF	
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccccc21	13641349	PONGUFKMSRZNKQ-DEOSSOPVSA-N	475.976	3.322	0	1	JGAF	
CCCN(C)C(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1	13760918	FEMRGGRWGGXMND-ZPZUNKDASA-N	468.550	3.176	0	1	JGAF	
CC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)c(F)c2)C(=O)O1	26842447	JVIOUDNVAPFCHS-CLNPQZTCSA-N	482.581	3.450	0	1	JGAF	
O=C1c2ccccc2C(=O)N1CCCNCCCCCCNCCCN1C(=O)c2ccccc2C1=O	28523383	NYPNFDQNLMCVKH-UHFFFAOYSA-N	490.604	3.099	0	1	JGAF	
CC(C)N(C(=O)CN1C=CN(C)C(=O)[C@@H](Cc2n[nH]c3cc(F)ccc23)C1=O)c1ccc(F)cc1	45336468	OGIZWUHTFWKBOP-HXUWFJFHSA-N	481.503	3.213	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2cccnc2Oc2ccccc2)C1	82199571	ARPKTKRXWHBZLW-SSPYTLHUSA-N	494.592	3.011	0	1	JGAF	
CC(C)[C@@H]1Cn2c(c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3ccncc3)c2=O)N1	82206493	IURJPVFHXPMSMG-SFHVURJKSA-N	475.471	3.414	0	1	JGAF	
N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCCO)[C@@H](O)CCCC(=O)O)C(=O)O	85589083	BJRMBXPQAMDCMG-HEZGWBLQSA-N	455.617	3.284	0	1	JGAF	endogenous,in-man
C=CC(=O)NCC1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1	95578894	BDUFUQGOFCYRGV-UHFFFAOYSA-N	457.552	3.138	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)C(=O)c1cccnc1	95702731	MZPCZFQZQMNBFI-HOOSLVGPSA-N	492.551	3.275	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)Oc2ncc(C3=CCCCC3)cc2C1=O	95733760	ZECMXSZSTQYLBY-RNHFSVANSA-N	492.620	3.355	0	1	JGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CC2CCCC2)O1)NCc1ccc(Cl)cc1	95869297	CRLLQFKYKMFPBK-AFXVXQJMSA-N	451.007	3.146	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H]1CO2	95889402	ANALSCUBHFWUSP-PWWKTKHKSA-N	477.561	3.001	0	1	JGAF	
COc1ccc(C(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3Cc2ccc3c(c2)OCO3)cc1	95894388	UVZCQSTZPWNCRZ-JCYRPKCISA-N	458.514	3.413	0	1	JGAF	
COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2C[C@@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@]1(C)C2=O	100234301	LBCMMCVJWBRFPN-ZIGNKHMGSA-N	484.545	3.335	0	1	JGAF	in-vitro
O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1cc2[nH]c(-c3ccco3)c(C3CCCCC3)c(=O)n2n1	101843436	ODEOIBMAOSEIJT-IBGZPJMESA-N	490.516	3.462	0	1	JGAF	
N=C(N)c1ccc(Oc2ccc(C(=O)N[C@H]3CC[C@H](N)CC3)c(Oc3ccc(C(=N)N)cc3)n2)cc1	103233839	KGURYHSVQMMONJ-HDICACEKSA-N	487.564	3.234	0	1	JGAF	
NC[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H]1c1ccc(N)cc1	139864030	ZKOOMWAPKIUFOR-DYVFJYSZSA-N	454.477	3.074	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c2ccccc21	205053877	ZRLMGYSHFHDPGV-RDPSFJRHSA-N	496.571	3.407	0	1	JGAF	
Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)N3CCc4cnn(C)c4C3)[nH]c12	205652525	VIWFWNFIGRGQQH-UHFFFAOYSA-N	467.537	3.342	0	1	JGAF	
Cc1cnn(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc32)c1	219023281	CLHWAAAYYHMVJX-ZJSXRUAMSA-N	472.637	3.164	0	1	JGAF	
CCCC(=O)O[C@@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@]2(O)C(=O)[C@H]2C(C)=CC[C@H](OC(C)=O)[C@@]21C	238778851	GPNBQYHPRNKZMX-ZLZUDRATSA-N	476.566	3.204	0	1	JGAF	
COC(=O)C[C@@H]1c2c(ccc3c2C(=O)C(=O)N3C)-c2ccccc2N1S(=O)(=O)c1ccc(F)cc1	299864704	RXXACLOVNQKLJK-HXUWFJFHSA-N	494.500	3.465	0	1	JGAF	
COC(=O)c1cc(Cl)c2[nH]c([C@@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)nc2c1	586933448	RYICFNHQBCQOAZ-IBGZPJMESA-N	492.985	3.315	0	1	JGAF	
CCn1cc([C@@]2(CN3CCOCC3)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1	587756075	JZHFLIFWAMBDBC-SPLOXXLWSA-N	451.384	3.223	0	1	JGAF	
O=C1CNc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2O1	653674077	VUKITTXTVLESLC-UHFFFAOYSA-N	458.444	3.144	0	1	JGAF	
COc1ccc2c(c1)OC(C)(C)c1cn(CNC(=O)CN3CCN(c4ccccc4)CC3)nc1-2	653739763	MUGFMAHJBSPZPI-UHFFFAOYSA-N	461.566	3.082	0	1	JGAF	
O=C(O)c1nc[nH]c1[C@@]1(c2ccccc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962923837	GLDFBWAVOOLAPU-LVXARBLLSA-N	471.469	3.497	0	1	JGAF	
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1)N1CCOCC1	1772621750	UGARTUSUDTUCHH-MXVIHJGJSA-N	457.644	3.409	0	1	JGAF	
COCCNCCC(=O)Nc1sc2c(c1-c1nc3c(NC4COC4)cccc3s1)CCNC2	1857584423	XDQLQXHEHJOSSR-UHFFFAOYSA-N	487.651	3.046	0	1	JGAF	
C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O	2356825013	HAXKWAFMTWSKKD-NARGBPJBSA-N	482.595	3.040	0	1	JGAF	
O=C1CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CO1	61948593	MNHFSSIAJXUHQX-RGJTUXLMSA-N	478.589	3.025	0	3	JGAF	
COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3O[C@@H]2CO)ccc1O	14442055	ZYWKQKQEAVWKHD-ILBGXUMGSA-N	464.426	3.459	0	1	JGAF	biogenic,in-vitro
COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5ccc(N)nc5c4)C3=O)cc2c1	26572693	GNTNSRYJKQNLHJ-QFIPXVFZSA-N	476.558	3.058	0	1	JGAF	
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O	26837657	ARKCCSLVZRHANZ-PXNSSMCTSA-N	469.339	3.094	0	1	JGAF	
C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(C(=O)Nc2ccccc2)cc1	27204566	VMLNLZZDRVQUJX-INIZCTEOSA-N	458.522	3.222	0	1	JGAF	
N=C(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1	27865446	FUJADOKGIBRWHZ-DEOSSOPVSA-N	478.618	3.416	0	1	JGAF	
N[C@H](C(=O)N1CCCC1)[C@H]1CCC[C@@H](OC(=O)Nc2ccc(I)cc2)C1	27994566	QHNUQBRSRCCURR-XKQJLSEDSA-N	471.339	3.348	0	1	JGAF	
Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(OCCCN(C)C)n1	28388730	JPFWBEDEFYHDAB-UHFFFAOYSA-N	491.596	3.343	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)c4ccc(C(C)=O)cc4)cn3)nc2n(CCC)c1=O	28567739	ZPALBMOGSPHJIZ-UHFFFAOYSA-N	489.532	3.233	0	1	JGAF	
CC(=O)O[C@]12C=C(C)[C@H]([C@@H](C)C1)[C@@H]1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]12	59062716	XBSXKHOEIJSSGQ-RWNGQHIQSA-N	493.648	3.103	0	1	JGAF	
COc1ccc(CN2CCC[C@@H](n3cc4c(n3)CCc3c-4sc(NC(N)=O)c3C(N)=O)C2)c(F)c1	66098784	VVKXYKWOSXQDEZ-CQSZACIVSA-N	498.584	3.285	0	1	JGAF	
COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4cccc(F)c4)c3F)cc12	72181088	WGFNXGPBPIJYLI-UHFFFAOYSA-N	477.424	3.437	0	1	JGAF	in-vitro
COc1cc2nc(N3CC[C@@H](NC(C)=O)C3)nc(NCCc3cccc(OC)c3OC)c2cc1OC	82130826	XJTDRHOTIWRRIB-GOSISDBHSA-N	495.580	3.034	0	1	JGAF	
CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3nccs3)ncnc12	84633755	CRHWNBWMRCMSKX-UHFFFAOYSA-N	465.612	3.364	0	1	JGAF	
C[C@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(N2CCNCC2)c1	84706773	KHGRPPNBHXGZMC-SFHVURJKSA-N	472.655	3.185	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C	95679422	QPDWGISQAKGQPR-OSWQYVSFSA-N	480.609	3.436	0	1	JGAF	
Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@@H](CN(C)CC1CC1)[C@H](C)CN([C@@H](C)CO)C2=O	95854658	UMOZNKGHKZWMME-VVBPWWLESA-N	499.612	3.497	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1nccs1)CC31CN(C(=O)C2CCC2)C1	95868776	HZHNXULCXGCTGZ-IBGZPJMESA-N	452.580	3.062	0	1	JGAF	
O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1cnc(N2CCOCC2)nc1	96170147	CMJZOBOYNOOTFT-UHFFFAOYSA-N	475.936	3.201	0	1	JGAF	
COc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCCOCCF)cc3)nn2)CC1	96286420	GVZVJCKGJVWISH-UHFFFAOYSA-N	469.561	3.353	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C	104559619	ZEAYBKAIHWPBGY-SGNDLWITSA-N	474.642	3.327	0	1	JGAF	
CC(C)(C)[C@H](NC(=O)c1cc(OCC(F)(F)F)c(C2CC2)cn1)C(=O)N1CCC12COC2	146600406	HXVJXXLXXFFKTK-QGZVFWFLSA-N	455.477	3.046	0	1	JGAF	
Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3OCCCO)cc2)no1	169696202	NWMQIOZGEVKNNX-FGZHOGPDSA-N	477.517	3.305	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@]3(CO)C[C@@H]23)c2ccccc21	200855750	XHBRQTPSHQMWQY-GLDPYIMESA-N	499.930	3.034	0	1	JGAF	
O=Cc1cn(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ncccc12	225337415	CUOIIVLEPMDYDH-SFHVURJKSA-N	460.412	3.377	0	1	JGAF	
CC1(C)C(=O)[C@H]2C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@](C)(C2=O)[C@H]1CC(=O)O	253978871	UKTUQKGXNWDYAI-SUDQAXBGSA-N	470.518	3.246	0	1	JGAF	
CC(C)C[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	255202213	CJNLSQRTIXIHGW-QNYPYUNBSA-N	466.659	3.144	0	1	JGAF	
C[C@@H](C(=O)O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O	255208745	FAYYTQMQTAKHRM-YJIMCPONSA-N	466.659	3.446	0	1	JGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1	299876466	FTJBVXOCPBSAKD-MTNREXPMSA-N	493.048	3.012	0	1	JGAF	
COc1ccc(N2N=C(C(=O)O)[C@@]3(CC2=O)N[C@H](C)Cc2ccc(F)c(Br)c23)cc1	587767784	JMIZXZNJXINUIF-FIKIJFGZSA-N	476.302	3.204	0	1	JGAF	
CCOC(=O)C1CC(=O)C([C@]2(C3CC3)N[C@H](C)Cc3ccc(F)c(Br)c32)C(=O)C1	587796990	LIYSYCNJPBEEFJ-YOBAHXMJSA-N	466.347	3.455	0	1	JGAF	
Cc1ccncc1[C@]1(c2c(Cl)cccc2Cl)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963218339	ROCSGJCNTBDNPP-JXQFQVJHSA-N	482.371	3.470	0	1	JGAF	
COc1cc2c(cc1OC)[C@]1(C[C@@H]3CNC(=O)C[C@H]3C1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963774089	DSOHFXVLLZXUPL-IYFHLELXSA-N	487.556	3.194	0	1	JGAF	
Oc1nc(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2cc(Br)ccc2s1	1772647880	ACTBCFAQJRTEBK-CYBMUJFWSA-N	491.415	3.222	0	1	JGAF	
CS(=O)(=O)c1ccc2c(c1)CCN2c1ncnc2c(C3CCN(c4ncccn4)CC3)coc12	1772657294	HAWNQXXFCAEDPH-UHFFFAOYSA-N	476.562	3.495	0	1	JGAF	
CCOc1cccc(N=c2[nH]n(C)c3c2Cc2cc(OCC)c(OCC(=O)N(C)C)cc2-3)c1	1857553827	UOYLWRIUXHOZPQ-UHFFFAOYSA-N	450.539	3.421	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(ccc4oc(-c5ccccn5)nc43)nc2-1	1857647219	UGJREWIFWLGOSR-SANMLTNESA-N	466.453	3.283	0	1	JGAF	
CCOC(=O)c1c[nH]c2ccc(Br)cc2c1=Nc1cccc(S(=O)(=O)NC)c1	1911572735	KJHNIZFXCRSBBI-UHFFFAOYSA-N	464.341	3.248	0	1	JGAF	
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc2c1O[C@@H](CO)[C@H](c1ccc(O)cc1)O2	2356322261	KZAXJDDGQNNFSI-UPVQGACJSA-N	464.426	3.459	0	1	JGAF	
C[C@@H](CCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356819640	FDLBWFQZCBIUPV-YKHZDSDPSA-N	493.685	3.344	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)Cc1cccc(F)c1	61921545	XMAWOHHJTAGIBK-MDOVXXIYSA-N	480.378	3.335	0	3	JGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](CC(C)C)C(=O)N2	756059	HLFQJIYHTJCORF-RPBOFIJWSA-N	498.668	3.201	0	1	JGAF	
C[C@H](Oc1ccccc1Cl)C(=O)NN1C(=O)CC(=O)N(c2ccc(Cl)cc2)C1=S	1863327	VBIXKRWOKIDSTJ-NSHDSACASA-N	452.319	3.342	0	1	JGAF	
COc1cc([C@@H]2c3ccccc3C(=O)N3C[C@H](C(=O)c4ccccc4)N(C(C)=O)C[C@@H]23)cc2c1OCO2	13918889	IDANOMWCBLGPHR-PPJWLVRDSA-N	498.535	3.494	0	1	JGAF	biogenic
CN(Cc1ccccc1)[C@H]1CCCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O	14979469	AETUAHHDGSYTND-FQEVSTJZSA-N	450.514	3.375	0	1	JGAF	
O=P(O)(O)[C@H](Cc1ccc2c(c1)OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1	26010640	VICZFKNTXNDQOA-NZQKXSOJSA-N	493.460	3.215	0	1	JGAF	
O=C(O)CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2F)c2ccccc21	26375738	VZSPHGCBTKXLMY-XMMPIXPASA-N	470.460	3.332	0	1	JGAF	
O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2n1	40954238	WDQOOADNNFTBPT-XAWVUDGWSA-N	497.595	3.303	0	1	JGAF	
COc1cc2nc(N3CCC[C@H](C(N)=O)C3)nc(NCCCN(C)c3ccccc3)c2cc1OC	82130343	KDUFYAMDJFOQLD-SFHVURJKSA-N	478.597	3.287	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1	82198723	NDJDZKLYRYWUSO-ROQCDXFCSA-N	498.557	3.277	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)c2ccccc2)C[C@@H]1C	95690844	YAGNFVDOBCIATK-RHGYRFJNSA-N	467.566	3.291	0	1	JGAF	
CCCN(C)C[C@H]1Oc2cc(-c3cccc(OC)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95708596	MVEXBGCTNBYGLZ-KHCICDEESA-N	476.639	3.473	0	1	JGAF	
CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H]1C	95793957	YIYNHBKARVHKQG-PNCHPQGNSA-N	488.629	3.493	0	1	JGAF	
COc1ccc(NC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(C)=O)cc4C(=O)N3C)O2)cc1	95889061	QOMSGOAJIXLNBQ-UNWVZKJWSA-N	467.522	3.063	0	1	JGAF	
CCCCc1c(C(=O)NCc2cncn2CC(=O)O)cnn1-c1ncc(C)c(-c2cccs2)n1	96273280	PSBCZUNMLKUTRI-UHFFFAOYSA-N	479.566	3.253	0	1	JGAF	
COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(Cl)c3)oc12	100283105	WULPJIRUFNYGBL-FGZHOGPDSA-N	496.947	3.379	0	1	JGAF	
Cn1c(=O)c2c(CC(=O)Nc3nc(-c4cccc(OC(F)(F)F)c4)cs3)cccc2n(C)c1=O	117158897	OYJMLCGZSMSIHK-UHFFFAOYSA-N	490.463	3.441	0	1	JGAF	
COc1ccc(-n2nc(C3CCNCC3)cc2NC(=O)c2cnn3cc(Br)cnc23)cc1	145840127	RBKUKZSACADVBD-UHFFFAOYSA-N	496.369	3.405	0	1	JGAF	
O=C(/C=C/c1cccc(Br)c1)N1CCN(c2nn3cnnc3c3ccccc23)CC1	169312446	SFWQWEAITBWXSE-CMDGGOBGSA-N	463.339	3.402	0	1	JGAF	
CC(C)NS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CO)cc2)nc2c1CCN2	200869945	VWLDIIVSLMZUQD-UHFFFAOYSA-N	454.556	3.111	0	1	JGAF	
O=C(NCCCc1ccccc1)N1CC2(CCN2S(=O)(=O)c2ccccc2C(F)(F)F)C1	205433190	GOVKGUNWUZCLEE-UHFFFAOYSA-N	467.513	3.497	0	1	JGAF	
Cc1cccc(CC(=O)N[C@@H]2CCCN(c3nc(C(N)=O)c(Nc4ccccn4)s3)C2)c1	209438861	KUDOTDSVZMKXCG-QGZVFWFLSA-N	450.568	3.017	0	1	JGAF	
O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	253805245	KVSLNARMZXTZMW-ZCLUNYJNSA-N	485.572	3.194	0	1	JGAF	
C[C@@H](N1Cc2sc(Br)cc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	473085447	WPRYMYLOWQSVQL-MLCYQJTMSA-N	469.311	3.313	0	1	JGAF	
CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2	473095828	XTOBVHZEYFCCQZ-ZETCQYMHSA-N	462.167	3.242	0	1	JGAF	
O=S(=O)(c1ccc2nc(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)[nH]c2c1)N1CCOCC1	586914276	APPIUJPEICMJLX-UHFFFAOYSA-N	479.514	3.352	0	1	JGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(C[S@](=O)CC5CC5)[nH]c4c3)cc2)CC1	586960138	SPKLUEQMGCAPJT-UUWRZZSWSA-N	479.650	3.264	0	1	JGAF	
O=C(O)Cn1cc(I)c(-c2nc3c(F)cc(Br)cc3[nH]2)n1	587184941	HFJLKDUQFZCUBY-UHFFFAOYSA-N	465.020	3.017	0	1	JGAF	
O=C(N[C@@H](Cc1nc2c(Cl)c(Br)cnc2[nH]1)C(=O)O)OCc1ccccc1	587203029	MROFAUVWEGDSJJ-NSHDSACASA-N	453.680	3.296	0	1	JGAF	
Nc1cccc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c1C(=O)O	587248302	MBRIMPNOTVSQKH-UHFFFAOYSA-N	495.478	3.433	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2[nH]c(C)c(C(=O)OC)c2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587592925	ZKGWQDVQFYHIKX-FNZWTVRRSA-N	493.468	3.113	0	1	JGAF	
Cn1nc(C2=C(c3cn(CCCn4ccnc4)c4cc(Cl)ccc34)C(=O)NC2=O)c2cccnc21	1857576197	APQLXQAVTANNKC-UHFFFAOYSA-N	485.935	3.430	0	1	JGAF	
NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2C(F)(F)F)ccc1OCC1CCOCC1	1857579995	VDPNUILRGZIBBT-UHFFFAOYSA-N	472.485	3.339	0	1	JGAF	
CC1(C)C[C@H](C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)C(C)(C)N1[O]	1857746216	UQCGMZFZPAZZRU-GOSISDBHSA-N	499.563	3.047	0	1	JGAF	
CO[C@@H]1C=CCCC=CC(=O)O[C@H](C(C)=C[C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O	2356603003	TYTDEHCAAKKYOG-NQZPCQNDSA-N	489.609	3.191	0	1	JGAF	
NCc1cccc(CNC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1	13588653	QULBSVVWQBLMCN-AREMUKBSSA-N	484.600	3.240	0	1	JGAF	
O=C(Nc1ccc(Cl)cc1)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(Cc2nnn[nH]2)C1=O	13732637	XSNMNVFMTJHOOS-QFIPXVFZSA-N	486.923	3.385	0	1	JGAF	
COc1c(N2C[C@@H]3CCCN(C)[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12	40743381	VFRFLHZIVFPKAP-XOBRGWDASA-N	467.497	3.073	0	1	JGAF	
CN(C)c1ccc(C(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3)CC2)cc1	43527297	BATUNPKYOSSWNL-ONBPZOJHSA-N	461.654	3.015	0	1	JGAF	biogenic
C[C@H]1Cn2cc(-c3nc4c(cc3F)C(=O)[C@@H](C(=O)O)CN4c3ccc(F)cc3F)cc2CN1	45298331	FXIYKYHKYQVVGE-ZBEGNZNMSA-N	456.424	3.494	0	1	JGAF	
CC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc3[nH]ncc3c2)s1	66251453	USBDTRWCIPAWFE-UHFFFAOYSA-N	475.596	3.437	0	1	JGAF	
Cc1cnc([C@H]2C[C@H]3Cc4[nH]ncc4[C@@H](C2)N3S(=O)(=O)c2ccc(C(F)(F)F)nc2)o1	72122792	LEBFIEKFLKFSDA-MQIPJXDCSA-N	453.446	3.354	0	1	JGAF	
C[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N1CCCNCC1	82070730	RGNFCIKOFMPWKH-NSHDSACASA-N	478.393	3.319	0	1	JGAF	
C[C@H](NC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCc1cccc(F)c1)C(N)=O	82190986	CWNRMEOLWYLGBT-INIZCTEOSA-N	473.508	3.274	0	1	JGAF	
COc1ccc(COC(=O)[C@H](CSCC2CCCCC2)NC(=O)[C@@H]2CSCN2)cc1	89702060	GSRNMYVDMFZIPQ-PMACEKPBSA-N	452.642	3.199	0	1	JGAF	
CCCCCCNP(=O)(NCCCCCC)OCCOCn1cnc2c(=O)[nH]c(N)nc21	95559290	AAJAYJMVXZWIJH-UHFFFAOYSA-N	471.543	3.140	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1cccnc1	95700482	FOQJTLQVSZVBCB-AXHZCLLHSA-N	474.561	3.136	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C)O3)cc1	95855191	SUNAOXUOVNSLFK-LLJLJFOGSA-N	484.597	3.050	0	1	JGAF	
COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1	95891554	GYUGZRURJGTLND-SLYNCCJLSA-N	474.460	3.161	0	1	JGAF	
CC1(C)C(=O)N([C@@H]2[C@H]3CC4C[C@@H]2C[C@@](C(N)=O)(C4)C3)C[C@H]1COc1ccc(-n2ccnc2)cc1	101065243	AVSHDHHSWZFVQY-KEKMUWKTSA-N	462.594	3.416	0	1	JGAF	
NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@@H](Nc4ncccc4C(F)(F)F)C1)[C@@H](C3)C2	101371262	SBCGRJJTBCEEND-CMXFWFIGSA-N	452.477	3.403	0	1	JGAF	
COCn1ccnc1-c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(OC[C@H](O)CO)ccc1C3=O	114803431	PQULDIHVNCWTRV-MRXNPFEDSA-N	461.518	3.238	0	1	JGAF	
Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@@H]2CCCN(CC(=O)NC3CC3)C2)cn1	142189414	QLLPBWZUVBBUMA-JOCHJYFZSA-N	489.576	3.097	0	1	JGAF	
CN(C)Cc1n[nH]c(-c2ccc3[nH]nc(-c4cccc(C(=O)NCCN5CCCCC5)c4)c3c2)n1	166683434	QZYSKHWJSQQABP-UHFFFAOYSA-N	472.597	3.292	0	1	JGAF	
O=C(O)CCc1ccccc1C[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1c1nc(C(=O)NCCCCCO)co1	169304078	APMBRCHHELJNLE-ZVXPMLRVSA-N	456.539	3.088	0	1	JGAF	
CNC(=O)[C@H](c1ccccc1F)N1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1	205008904	WDFJDRTXSQYMOL-CLOONOSVSA-N	486.551	3.446	0	1	JGAF	
O=C(CO)N1CC=C(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1	220306647	NWLJKIHPEGWPHO-UHFFFAOYSA-N	459.481	3.346	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](C)CCc3ccccc3)N(C(=O)c3cnccn3)C2)c1	299878671	JNKYCSAWPCYKAG-HQCZVFHSSA-N	488.588	3.423	0	1	JGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C3CC4(COC4)C3)nc1-2	586917044	QYGVGMXLYZJJGQ-UHFFFAOYSA-N	456.485	3.380	0	1	JGAF	
COc1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2c1	586943902	IXQDJQVRLPGYBD-UHFFFAOYSA-N	462.959	3.183	0	1	JGAF	
CNS(=O)(=O)N1CCC(c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)CC1	586954214	DDYALCLPLZMIBT-UHFFFAOYSA-N	481.500	3.478	0	1	JGAF	
CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587421965	BFRHVPBOBUAUMH-HUYGQZFBSA-N	467.465	3.247	0	1	JGAF	
COC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587581844	JGBTZOMHKTXNGR-GERBCZOESA-N	455.463	3.275	0	1	JGAF	
O=C(C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1)N1CCc2ccccc2C1	618007114	IDBYMUKJJGBVLF-UHFFFAOYSA-N	470.620	3.361	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(CN1CCNCC1)c1ccccc1Cl	963136392	FKUVNPUYNYSXDC-JPYJTQIMSA-N	493.029	3.192	0	1	JGAF	
COc1ccc([C@]2(C)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c(F)c1	963685122	FUSQLIIJZWCJNX-NLJOTIRTSA-N	478.520	3.130	0	1	JGAF	
COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCCCCN2C=CN(C)/C2=C\N=O)cc1	1772570432	IDONUYYOBNYYSO-XQNSMLJCSA-N	457.575	3.393	0	1	JGAF	
Nc1nccn2c(CN3CCOCC3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12	1772571935	KHNBPRSEWMKWQD-UHFFFAOYSA-N	497.481	3.477	0	1	JGAF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356550417	OLFDYXJMTVCNFF-RVLTUEECSA-N	452.676	3.496	0	1	JGAF	
CC[C@@H]1O[C@]2(C)[C@H](OC(C)=O)[C@]1(C)O[C@@H](C=CC=CC=Cc1oc(=O)cc(OC)c1C)[C@H]2O	2356601290	QXCOFYWOWZJFEA-YKWZUCSBSA-N	460.523	3.100	0	1	JGAF	
C[C@H]1O[C@@H](O[C@H](C)[C@]2(O)CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C[C@@H](O)[C@@H]1O	2356660470	MQSVACYEBUOKAY-DSMYPIHGSA-N	464.643	3.303	0	1	JGAF	
C[C@]12CC[C@@H](OC(=O)Nc3ccccc3)[C@](C)(CO)[C@@H]1CC[C@@H](O)[C@H]2CC(=O)N1CCOCC1	2356761536	NJBYXQCXAWUUBT-NKCSVIPKSA-N	474.598	3.038	0	1	JGAF	
CCOC(=O)N1CCC(N2Cc3cccc(C(=O)N4CCN(C5CCCCC5)CC4)c3C2=O)CC1	6577324	CQUKOBWOXWKPER-UHFFFAOYSA-N	482.625	3.354	0	3	JGAF	
CCOC(=O)[C@@H](NCc1ccccc1NC(=O)OC(C)(C)C)c1nnnn1Cc1ccccc1	206062539	DPJZBGUWDRUGKW-FQEVSTJZSA-N	466.542	3.462	0	3	JGAF	
COc1ccc(CNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)c(OC)c1	788446	JNWWWPSOABDFJA-FGZHOGPDSA-N	464.518	3.413	0	1	JGAF	
CCOC(=O)[C@@H]1ON2O[C@H](O[C@H]3CCCC3(c3ccccc3)c3ccccc3)C[C@H]3OC(=O)[C@@H]1[C@H]32	3588392	HLZJVFBGLRFUNF-ZIKOEFHUSA-N	479.529	3.292	0	1	JGAF	
CCN(CC)CCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC	4049125	XGZHIQUHLUNFSI-IFMALSPDSA-N	455.555	3.262	0	1	JGAF	
CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)c4ccc5c(c4)OCO5)CO[C@H]23)cc1	4235676	FFLDLRIAXGZRAP-ZHNGQKSSSA-N	454.479	3.052	0	1	JGAF	biogenic
O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2)[C@@H]1Cc2ccccc2CN1	16032970	QSZPQBZNMUEBQE-BJKOFHAPSA-N	482.540	3.277	0	1	JGAF	biogenic
CC[C@H]1O[C@@]2(C)[C@@H](O)[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)O[C@]1(C)[C@@H]2OC(C)=O	28539456	QXCOFYWOWZJFEA-DWUHWWJMSA-N	460.523	3.100	0	1	JGAF	
COc1ccc(-c2nc3cnc(NCc4cccc(Cl)c4)nc3n(CCNC(C)=O)c2=O)cc1	40955198	YGUNSISMZUVZGU-UHFFFAOYSA-N	478.940	3.264	0	1	JGAF	
Cc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)ccc1-n1cccc(CCO)c1=O	43202331	WUCJQADZOHCKCX-KRWDZBQOSA-N	487.965	3.151	0	1	JGAF	
COc1ccc2ncc(F)c([C@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)CO5)CC3)c2c1	45186849	LQYMJOWPKLCNIB-HSZRJFAPSA-N	480.540	3.001	0	1	JGAF	
CC[C@H]1CN(c2ncc(C(N)=O)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1	73159884	CZVWXINUAUAKQS-UZLBHIALSA-N	485.032	3.131	0	1	JGAF	
Cc1ncsc1CCn1c(=O)c(NCc2ccoc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	82204927	VMABKJVKBRCTIC-IBGZPJMESA-N	463.563	3.260	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)c2ccccn2)C[C@H]1C	95686796	LNJYZEGHPUAFBW-GGUMNFRJSA-N	494.592	3.077	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)C1CC1	95702125	OMPBOIABKLXAGH-QZMQVMSPSA-N	490.597	3.130	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CC2CCCC2)O1)NCc1ccc(Cl)cc1	95795516	CRLLQFKYKMFPBK-WZYRSQIMSA-N	451.007	3.146	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)CC1CC1	95859343	KNWHWZZZBMJLEL-CUVVAGTFSA-N	479.621	3.430	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1	95888501	IHIFMMPXQNCHIO-IEIRFRATSA-N	483.540	3.375	0	1	JGAF	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NC3CCCC3)O[C@@H]1CO2	95892201	MKXCVZPOTXSELT-SYYKKAFVSA-N	457.571	3.111	0	1	JGAF	
O=C(O)[C@@H]1C[C@@H](O)CN1c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O	143886320	UEDHXPADPNHPAY-OFNKIYASSA-N	468.598	3.171	0	1	JGAF	
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)C2CCCCC2)C(C)C)ccc1OC	145111044	BPDKPSLWEOXFJX-XZOQPEGZSA-N	489.657	3.246	0	1	JGAF	
CC(C)(Cn1c(=O)nc(Nc2ccc3[nH]ccc3c2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O	200528434	CISPGXOHZZTVHA-UHFFFAOYSA-N	467.913	3.442	0	1	JGAF	
CC1=C(CO)C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@H]3[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	238756751	IGFKUMFULSVXQU-VOQRJTHWSA-N	470.606	3.401	0	1	JGAF	
Cc1c(F)ccc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12	586934568	HIPCWJCOTWKHIS-SFHVURJKSA-N	469.542	3.125	0	1	JGAF	
CCOC(=O)[C@@H](c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)[C@H]1CCS(=O)(=O)C1	586994495	VDWBIIZVFBHAEO-RNODOKPDSA-N	451.500	3.233	0	1	JGAF	
C[C@@]1(c2ccc(N3CCN(CCO)CC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587593521	KBIXQIZQEZXBHL-SQHAQQRYSA-N	460.530	3.384	0	1	JGAF	
COc1cc([C@]2(C(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OC	587806542	JZEOXPAUILQJSQ-FVINQWEUSA-N	454.292	3.476	0	1	JGAF	
C[C@@H]1CN(c2ccnc3cc(F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1	1857540448	IUYROJQQEWJWLE-HIFRSBDPSA-N	462.451	3.489	0	1	JGAF	
COc1cc2c(cc1OC[C@H](O)CN1CCN(c3ccccc3Cl)CC1)C(=O)[C@H](C)OC2	1857564019	DTNSJNMCTZZNOP-FUHWJXTLSA-N	460.958	3.012	0	1	JGAF	
Cc1ccc(Nc2ncc(Cl)c(N(C)c3ccc4cn(C)nc4c3)n2)cc1S(N)(=O)=O	1857633822	ITPFPQVZEQOPCF-UHFFFAOYSA-N	457.947	3.484	0	1	JGAF	
Cc1noc(C)c1S(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2	6577665	DPNLGCYWLSSFRW-UHFFFAOYSA-N	477.926	3.185	0	3	JGAF	
CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21	777650	UCZFFPOOGKUGKK-HSZRJFAPSA-N	478.593	3.435	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2F)[C@H]1C(=O)NCCO	4152160	XYMIUROGKRXGBJ-HKUYNNGSSA-N	451.292	3.187	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccn4)cc3)cc2n(CCC)c1=O	13678916	MKJDYAUCMPAWMT-UHFFFAOYSA-N	461.522	3.391	0	1	JGAF	
COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3Cc2ccc3ccccc3c2)cc1	26641657	XYKSIWFXMJCTPC-UHFFFAOYSA-N	498.587	3.440	0	1	JGAF	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)N[C@H]1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1	45338351	PFPGRDFVUYCUFZ-LEWJYISDSA-N	478.528	3.022	0	1	JGAF	
COC(=O)CCNc1cc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)ccc1OC	84597148	FIWHLZMUXCRBQN-PKNBQFBNSA-N	479.551	3.282	0	1	JGAF	
COc1ccc(OCC(=O)N2CCC3(CC2)CN(Cc2ccc(-n4nccn4)cc2Cl)C3)cc1	84653388	BNLUKHOWAIVTJO-UHFFFAOYSA-N	481.984	3.433	0	1	JGAF	
CS(=O)(=O)n1c(CN2C(=O)[C@]3(NC(=O)c4ccccc4N3)c3ccccc32)cc2ccccc21	95591472	SVWNGBPJJYVVRL-RUZDIDTESA-N	472.526	3.004	0	1	JGAF	
CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H]1C	95864747	FCICMSAWARGRSK-QMTMVMCOSA-N	487.519	3.320	0	1	JGAF	
CO[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN(C(=O)Nc1ccccc1F)[C@@H](C)CO	95898915	DYSXQKGXYVAXRN-PNLZDCPESA-N	499.580	3.151	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@@H](CO)O1)NCC1CC1	95900759	HFXZOAOZNJYYEY-IGSZLMQBSA-N	469.513	3.380	0	1	JGAF	
CCC[C@@](C)(O)[C@H]1C[C@@]23C=C[C@@]1(OC)[C@H]1Oc4c(OC(C)=O)ccc5c4[C@@]12CCN(C)[C@@H]3C5	100030737	LFYBMMHFJIAKFE-QXOLMKMFSA-N	453.579	3.383	0	1	JGAF	in-man
CCc1cccc(-c2[nH]c(CNc3ccc(C(N)=O)cc3)nc2C2=C[C@H]3NC=CN[C@@H]3C=C2)n1	100096362	AKIMBZHGPPQSDT-IFMALSPDSA-N	453.550	3.100	0	1	JGAF	
CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCCN2CCN(C)CC2)c1	104233732	HIRYEDADPRTEOD-VPUSJEBWSA-N	494.636	3.330	0	1	JGAF	
CC(C)(C)OC(=O)COc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ccccc3O2)nc1=O	209716782	GWTXJMQUMPLBNA-LJQANCHMSA-N	492.528	3.406	0	1	JGAF	
CO[C@H]1CO[C@H](c2c(NC(=O)c3nc(-c4cc(C)ccc4F)sc3N)cnn2C)CC[C@H]1N	216887982	DIMVKXSIEFRKTK-PVAVHDDUSA-N	474.562	3.019	0	1	JGAF	
C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2cccc(OC(F)F)c2)no1	221669884	ZTGPIJZQTRQNGI-JTNHKYCSSA-N	462.413	3.007	0	1	JGAF	
C/C=C(\C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@H]2C[C@@H]2CC[C@@H](OC(=O)/C=C/[S@@](C)=O)[C@@H](C)[C@]21C	230054504	VIUDBOBKMBZVGZ-IOQWGLNBSA-N	464.580	3.366	0	1	JGAF	endogenous,in-man
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCO[C@@H](C(F)(F)F)C4)c3F)C2)cc1	261168643	SLMZTXMJWJGJKW-GDIGMMSISA-N	497.493	3.238	0	1	JGAF	
Cn1nccc1CS(=O)(=O)Cc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1	586921816	NSQVTDODHKIXIU-UHFFFAOYSA-N	453.240	3.073	0	1	JGAF	
COc1cc(Br)c([C@H](N)c2nc3cc(I)cnc3[nH]2)cc1OC	586976706	XDEIHSBKCUIWLN-ZDUSSCGKSA-N	489.111	3.390	0	1	JGAF	
Cc1ncc(COP(=O)(O)O)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1O	587847601	GQOUOFDCNVSNLN-ZKANADHPSA-N	461.224	3.230	0	1	JGAF	
COC(=O)[C@]1(c2nc(N)sc2Br)N[C@@H](C)Cc2cc(Br)c(F)cc21	587852873	NTRMHIAJBLUBQX-XHLQUELWSA-N	479.169	3.340	0	1	JGAF	
COC(=O)c1ccc2c(c1)NC(=O)[C@]21c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	962623386	KVDLANLAZVMSPP-RXFWQSSRSA-N	494.500	3.118	0	1	JGAF	
COc1ccc(Cc2nc(=O)c3c(C)nc([C@@H](CC[C@@H](O)c4ccccc4)[C@H](C)O)n3[nH]2)cc1O	1772585997	BWJJVVGIPCKJAC-FFZOFVMBSA-N	478.549	3.009	0	1	JGAF	
Cn1cc(Nc2ncc(Cl)c(NC3CCC4(CC3)CCN(S(C)(=O)=O)CC4)n2)cn1	1772607237	WXDILAGSCMBFKR-UHFFFAOYSA-N	454.000	3.003	0	1	JGAF	
NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccc(F)c(F)c2)cc1	1772621989	IHZARDTVDRKTHM-UHFFFAOYSA-N	476.486	3.210	0	1	JGAF	
O=C(c1nnc(N[C@H]2CCNC2=O)o1)c1nc2ccc(-c3ccc(OC(F)F)cc3)cc2s1	1772632581	YMWFAFLUDPVCKX-AWEZNQCLSA-N	471.445	3.479	0	1	JGAF	
CN1C(=N)N[C@](C)(c2sc3c(-c4cnc(C5CC5)nc4)nccc3c2Cl)CS1(=O)=O	1772636645	NEHUYIDWNBEAGJ-IBGZPJMESA-N	462.988	3.299	0	1	JGAF	
COc1cc2c(c(O)c1CO[C@H](C)c1c(OC)cc3c(c1O)C(=O)CC[C@@H]3O)C(=O)CC[C@H]2O	2356490859	YCCGLTFTIMXHAZ-LYRGGWFBSA-N	472.490	3.413	0	1	JGAF	
CCC[C@](C)(O)[C@@H]1C[C@@]23C=C[C@@]1(OC)[C@H]1Oc4c(OC(C)=O)ccc5c4[C@@]12CCN(C)[C@H]3C5	2356631694	LFYBMMHFJIAKFE-OLDXTNDDSA-N	453.579	3.383	0	1	JGAF	
Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2CN3CC[C@H]2C[C@H]3CNC(=O)CCCC(=O)O)n1	2356831441	JOZOOGCQCXQFGD-BVSLBCMMSA-N	465.598	3.067	0	1	JGAF	
CCOC(=O)c1[nH]c(CSc2nnc(-c3ccncc3)n2CCOC)c(C(=O)OCC)c1C	4195279	ADAJZVOJTVDKEI-UHFFFAOYSA-N	473.555	3.269	0	3	JGAF	
CCOc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2c(C)noc2C)cc1	6577198	ALFAFIKICNWORH-UHFFFAOYSA-N	455.536	3.475	0	3	JGAF	aggregator
CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1	4043092	RENKOXVLBNLASZ-AHWVRZQESA-N	478.593	3.372	0	1	JGAF	
O=C1NC(c2ccc(Br)cc2)(c2ccc(Br)cc2)C(=O)N1CCCO	13473147	RCWSXVLXYQOHTN-UHFFFAOYSA-N	468.145	3.389	0	1	JGAF	
COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)cc1	13529938	GIBFSRBTDFHVKQ-UHFFFAOYSA-N	463.519	3.151	0	1	JGAF	
O=C(c1cc2c(s1)CCNC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1	13584070	HXVJPQLFQYUTDS-UHFFFAOYSA-N	476.023	3.347	0	1	JGAF	
O=C1CC[C@](CCN2CC(N3CCNCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1	22927859	LISBQSVNZGTROM-XMMPIXPASA-N	465.469	3.243	0	1	JGAF	
CSc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)[C@@H](O)c4ccccc4)C[C@@H]2C(=O)N3)cc1	33623275	KRVPEAQYDMRRFQ-RPWUZVMVSA-N	487.581	3.414	0	1	JGAF	biogenic
COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2C(=O)N2CCc4ccc(C)cc4[C@H]32)cc(OC)c1OC	34799833	QSQVKKFKZQGQFF-MIZPHKNDSA-N	478.545	3.093	0	1	JGAF	
COc1ccc2nccc([C@H](O)CN3CCC(NCc4ccc5c(c4C)OCCO5)CC3)c2n1	45323501	RMLKZXPYTSTTTA-JOCHJYFZSA-N	464.566	3.006	0	1	JGAF	
Cc1cccc(-c2nn(C(=S)Nc3cccc(C(N)=O)c3)cc2-c2ccc3ncnn3c2)n1	72127968	PLDDEVDTYQCEIE-UHFFFAOYSA-N	454.519	3.307	0	1	JGAF	
COc1cc2nc(NC[C@@H](O)CO)nc(NCc3ccc(C(F)(F)F)cc3)c2cc1OC	82129554	OJHOPWLNUQVWES-CQSZACIVSA-N	452.433	3.043	0	1	JGAF	
CCCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CP(=O)(OCC)OCC	82193120	WUDRDMZIZUEEHL-PMACEKPBSA-N	454.504	3.355	0	1	JGAF	
O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCc1cccc(F)c1	95676331	ORVKPQZRJOTCIB-AABGKKOBSA-N	481.446	3.357	0	1	JGAF	
CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CC1CCCC1)[C@@H](C)CO2	95690182	CQIKJOZGEFZHGH-YDIMBITNSA-N	495.686	3.444	0	1	JGAF	
CN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2F)[C@@H]1CO	95878215	UXAQNDWJUKQTIH-IXDGSTSKSA-N	455.349	3.151	0	1	JGAF	
CN(C)C(=O)CN1CCC(c2ccc(Nc3nc4c(-c5ccc[nH]c5=O)cccn4n3)cc2)CC1	96169780	UGNZBKHAKBCJDW-UHFFFAOYSA-N	471.565	3.096	0	1	JGAF	
CCCOc1ccc([C@@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)n(C)c(=O)n3C)cc1OC	103529112	IQSPTSVCEAXEDS-LJQANCHMSA-N	459.502	3.430	0	1	JGAF	
CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O	169366095	JQLNBKBPJIXYBO-SKMCGYGOSA-N	465.590	3.102	0	1	JGAF	
COc1ccc(CN2C[C@H](C)[C@@H](c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)c(Cl)c1	205436427	YDFZIUUYKZFPCS-KSSFIOAISA-N	457.962	3.209	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)CC(C)C	299886294	WYKANLZKZDJSEW-NXCFDTQHSA-N	496.648	3.380	0	1	JGAF	
N=c1[nH]c2nc(-c3cc(I)ccc3I)nc-2c(Cl)[nH]1	587179392	WJYAQWLSDWQQJK-UHFFFAOYSA-N	497.465	3.247	0	1	JGAF	
CN1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2S(C)(=O)=O)CC1	587606944	JZGWTOIIRJEJSH-ZEQKJWHPSA-N	494.569	3.250	0	1	JGAF	
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1ccccc1N)CC(C)C	653918519	NAWGHIRDAOVKEY-HXOBKFHXSA-N	463.582	3.215	0	1	JGAF	
Cc1nn(CC(=O)OC(C)C)c(C)c1[C@@H]1N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21	962624305	BJHLUFNEZHZVTG-QFBILLFUSA-N	455.433	3.038	0	1	JGAF	
COc1cc([C@H]2NCCc3cnc4c(OC)cccc4c32)cc(Br)c1OCC(N)=O	963028024	BHJOSUWPNNRJJR-HXUWFJFHSA-N	472.339	3.114	0	1	JGAF	
O=C(O)CCCN1C(=O)[C@@]2(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2ccccc21	963191288	OVQZHYWPDGBNPG-LHSJRXKWSA-N	482.842	3.413	0	1	JGAF	
NS(=O)(=O)c1cc(NC(=O)Cc2cccc(F)c2Cl)ccc1OCC1CCOCC1	1857578683	SMXGKVFFZOTUDM-UHFFFAOYSA-N	456.923	3.113	0	1	JGAF	
CC(C)(C)NC(=O)CN(C(=O)c1snc(C(=O)NC2CCCCC2)c1N)c1ccccc1F	6074365	DUOUMHNGNSOPFE-UHFFFAOYSA-N	475.590	3.488	0	3	JGAF	
O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)NC[C@@H]2CCCO2)ccc1F	3024374	OXAPGLJKRASXGA-AWEZNQCLSA-N	457.321	3.298	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1	4077266	BRGGMZKQGQFAKM-RZUBCFFCSA-N	472.948	3.422	0	1	JGAF	
CSC(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1=O	13516093	SOGUGRBIDQUFFK-HNNXBMFYSA-N	488.463	3.217	0	1	JGAF	
CC(C)OC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1	13581270	GCNSUXMONRYRHL-UHFFFAOYSA-N	469.501	3.217	0	1	JGAF	
CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)C[C@H](CC(=O)O)C(=O)N(Cc1ccccc1)C2	26503306	OSKMUZRGKURIOY-RUZDIDTESA-N	477.605	3.324	0	1	JGAF	
COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4ccccc43)noc2c1	35880684	FOYKYLQAKICGEN-AREMUKBSSA-N	484.468	3.472	0	1	JGAF	in-vitro
Cc1cc(C)cc(Sc2c(Cn3cnnn3)c(C)[nH]c(=O)c2I)c1	45303321	HLOGKDCJYPEWLK-UHFFFAOYSA-N	453.309	3.091	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)O[C@@H](C)C(F)(F)F)CC[C@@H](N[C@@H]2CCOC[C@H]2F)C1	66073728	AYBACIIUMAZHGP-CRYMLUROSA-N	493.542	3.270	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1cccc(OC)c1OC	82193811	PZTMVPQZLGRAMF-MEWYGOQCSA-N	452.551	3.473	0	1	JGAF	
COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](/C=C\c3ccoc3)C[C@]21C	84617663	VALYNDJYCKKKGR-JCUACHPISA-N	458.507	3.341	0	1	JGAF	
Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2CCCO)cc1	84687242	XOQQMELRDXQMDH-HNNXBMFYSA-N	474.505	3.007	0	1	JGAF	
CCCN(CCN1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1	95571881	OXCQNGTWPIHFHI-FQEVSTJZSA-N	466.655	3.234	0	1	JGAF	
COc1ccc(-c2cn(CC[C@H]3CC[C@H](NC(=O)Nc4ccc(F)cc4)[C@@H](CO)O3)nn2)cc1	95603793	KRKKQZQOOOXOMI-FUPPJEDESA-N	469.517	3.213	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCC2)Oc2cc(Br)ccc2S1(=O)=O	95699521	RITCBQYUAQAIPZ-GUXCAODWSA-N	489.476	3.340	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)Cc1ccccn1	95700538	VUPJLSTYSYUBOU-UMEGOILYSA-N	496.633	3.044	0	1	JGAF	
CCCC(=O)N1CC2(CCN(C(=O)NC(C)C)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO	95865212	CMVQZABHXBKUIH-HXUWFJFHSA-N	456.587	3.304	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccccc3)O[C@@H]1CO2	95892044	OACOLDQCQROFCY-JCTONOIOSA-N	494.592	3.305	0	1	JGAF	
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(CNC4CC4)c3)nc2n1	139556609	ZSAYZSYYURXXKL-OALUTQOASA-N	474.609	3.394	0	1	JGAF	
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCCS(=O)(=O)O)c2)C1	167432058	XBASOQVZUDOLDO-KRWDZBQOSA-N	493.434	3.127	0	1	JGAF	
Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H](CS(C)(=O)=O)c4ccccc4)ncc23)ccn1	219767790	XZSWNBPYWXSZKL-IBGZPJMESA-N	450.524	3.236	0	1	JGAF	
CC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cc3nc4ccccc4[nH]3)c2)c2cnc(N)nc21	221759506	OYFWDBMJLQNTOT-UHFFFAOYSA-N	468.521	3.452	0	1	JGAF	
CCCc1nc(C)c2c(=O)nc(-c3cc(Cc4ccc(C(=O)NO)cc4)ccc3OCC)[nH]n12	224526486	OHUQSMQMNUAQHM-UHFFFAOYSA-N	461.522	3.454	0	1	JGAF	
CCCCNc1ncc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1	261138200	MNAFIBDUOJAZPP-XGAFWQRZSA-N	468.602	3.493	0	1	JGAF	
CC1=C[C@@H](O)C(=O)C=CC=Cc2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)SSC(=O)[C@]2(C)O	299811385	LBSJFNZGEMTYDO-MJCKSOBWSA-N	494.660	3.361	0	1	JGAF	
COC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)n2ccnc2n1	299866639	PGEJBFRJABSSQS-UHFFFAOYSA-N	475.509	3.243	0	1	JGAF	
COC(=O)c1ccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2n1	586977722	HKMQIXBDYFXRAY-JTQLQIEISA-N	470.121	3.218	0	1	JGAF	
CSc1ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1	587046039	SQKQSMOEYGABGI-QTWZMDIBSA-N	490.699	3.297	0	1	JGAF	
NS(=O)(=O)c1ccc(F)c(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c1	587141824	XPFUXNBXPMVAPG-UHFFFAOYSA-N	480.930	3.471	0	1	JGAF	
COC(=O)C1=NN(c2ccc(OC)cc2)C=C[C@]12c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21	962664746	KJYHGYNXDVAQLC-RRPNLBNLSA-N	486.528	3.100	0	1	JGAF	
CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(S(C)(=O)=O)ccc3s1)CCNC2	1857594611	YKKXYGMQSHYVQZ-UHFFFAOYSA-N	478.665	3.401	0	1	JGAF	
COCc1nnc(N2C[C@H]3COC[C@@]3(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1	1857604226	XYZWCVWGQUACKI-FPTDNZKUSA-N	459.909	3.014	0	1	JGAF	
COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4ccncc4)nc3[C@H](C)[C@@H]2[C@H]1O	2356312312	OFOHXNCFAWWHGE-DRPKEENRSA-N	486.638	3.242	0	1	JGAF	
CC1=C(CO)C(=O)O[C@@H]([C@@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	2356404148	DZDCMRGAFABKLR-LHDXNQTOSA-N	470.606	3.401	0	1	JGAF	
CC(=CCC[C@H](O)CCCC1=CCN(CC(=O)O)C1=O)CCC[C@@H](C)C[C@]1(O)C=C(C)C(=O)O1	2356794319	HVWYKZQPWFDORW-BORKOYIJSA-N	477.598	3.486	0	1	JGAF	
CC(C)CCNC(=O)[C@@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N	4388344	VZYADZNYZDPHDV-LJQANCHMSA-N	487.557	3.102	0	3	JGAF	
O=C1Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2N[C@H]1CSCc1cccc(F)c1	9490604	ZQALPIGURRNUDM-NRFANRHFSA-N	471.554	3.471	0	3	JGAF	
COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95602322	YSSOTBOETUWHJY-DLVCFXQMSA-N	474.460	3.161	0	3	JGAF	
CN1CCN(NCCCNc2cc3c(Nc4cccc(Br)c4)ncnc3cn2)CC1	27859040	QZUOQDCANBALJY-UHFFFAOYSA-N	471.407	3.085	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)C(c1ccccc1)c1ccccc1)C(C)(C)C	40379818	PUCIIZPAQVRBTQ-GRYUFTJMSA-N	492.664	3.065	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3ccccc3)CC2)cc1	43073292	OCIHJSVUJGIFCL-WUFINQPMSA-N	493.673	3.063	0	1	JGAF	
COCC(=O)NCCCNc1nc(NCCCc2ccccc2)c2cc(OC)c(OC)cc2n1	82118718	RURPMIBVTQKDKY-UHFFFAOYSA-N	467.570	3.256	0	1	JGAF	
CC(C)N(C)C[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1	95579746	MGQHBEKIVYECCS-DUXKGJEZSA-N	472.033	3.443	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)C1CCC1)[C@H](C)CO2	95688710	FTTNYZAODGCOSV-GSHUGGBRSA-N	459.587	3.168	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CC1CC1)C[C@H](C)[C@H](OC)CN(C)C2=O	95688820	VIFILZSBWJHORO-PNLZDCPESA-N	459.587	3.168	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(CC2CCOCC2)C[C@@H]1C	95689768	KLLGWSLDFNRCLI-XHNVNVPESA-N	487.641	3.268	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)N(C)C[C@@H]1C	95691918	GLJKQBVQGMWNRJ-XLNZFTOWSA-N	453.583	3.304	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C3=CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95702576	AONCZUODVALRMV-KGVIQGDOSA-N	458.603	3.309	0	1	JGAF	
COCC(=O)N1CC2(C1)CN(Cc1ccccc1Cl)[C@H](CO)c1c2c2ccc(OC)cc2n1C	95868744	PYSBLZCCFXKMRI-JOCHJYFZSA-N	483.996	3.116	0	1	JGAF	
C[C@@H]1NC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)nc3n2[C@H]1C	147128789	HZICFZZGLWKOAR-HOTGVXAUSA-N	459.554	3.283	0	1	JGAF	
O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(c2ccccc2F)CC1	148308615	AUVSAIHKLBVLSM-UHFFFAOYSA-N	464.516	3.480	0	1	JGAF	
O=C(N[C@@H]1CNCC[C@H]1c1ccccc1)c1ccc2[nH]nc(-c3ccc4[nH]c(=O)[nH]c4c3)c2c1	199803065	MUFZOTICZKQQRW-FDDCHVKYSA-N	452.518	3.275	0	1	JGAF	
COc1cc(-c2nn([C@@H]3c4cc(F)cc(F)c4C[C@H]3O)c3c2CN(C(C)=O)CC3)ccc1F	206914016	VMULRQXPECIXBB-ZJSXRUAMSA-N	457.452	3.387	0	1	JGAF	
O=C([C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CC[C@@H](O)C1	207231601	LQIBJJFNGPQCHH-DGCLKSJQSA-N	467.576	3.036	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1	299887287	YOSVIEKHEVBPCL-ZONZVBGPSA-N	491.632	3.419	0	1	JGAF	
Cc1cccn2c(=O)c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(N3CCC(C(N)=O)CC3)nc12	587525015	LNSTYXSZSWNVGU-JOCHJYFZSA-N	486.572	3.290	0	1	JGAF	
Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1C[C@H](O)CO1	1772611680	NYENOWAOSWSSCL-KRWDZBQOSA-N	453.934	3.276	0	1	JGAF	
COc1cc(C2=C3C(=O)OC[C@@H]3[C@@H](OC(C)=O)c3cc4c(cc32)OCO4)cc(OC)c1OC	1772631428	YVDDUJPHULLVMO-NYHFZMIOSA-N	454.431	3.034	0	1	JGAF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(F)cnc32)cc1N[C@@H]1CC[C@H](F)C1	1772635548	DYBZYXWEMQGBKG-JCKWVBRZSA-N	462.476	3.096	0	1	JGAF	
COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5ccccc5)c4F)nn3)cc12	1857547331	HLUOHTWAGISGKV-UHFFFAOYSA-N	483.460	3.293	0	1	JGAF	
CC(C)(C)OC(=O)N1CCN(Cc2ccc3nc4n(c(=O)c3c2)-c2ccc(F)cc2C4=O)CC1	1857614059	JPWWUFBCQPTXFF-UHFFFAOYSA-N	464.497	3.122	0	1	JGAF	
CCc1cnc(N2CC=C(c3nc(COc4ccc(-n5cnnn5)cc4F)cs3)CC2)nc1	1911586121	UDBUZKGJAKYITB-UHFFFAOYSA-N	464.530	3.483	0	1	JGAF	
CC1=CCC[C@@H]2[C@]1(C)[C@H](O)[C@H](OC(=O)c1cccnc1)[C@](C)(O)[C@]2(C)C=CC1=CC(=O)OC1	2356673626	RWNSVOOPOYYRLS-PLQQIFCNSA-N	453.535	3.141	0	1	JGAF	
CCCCn1c(SCC(=O)NCc2ccccc2)nc2ccc(N3CCOCC3)cc2c1=O	2976384	SDVQSSGBOUVGBJ-UHFFFAOYSA-N	466.607	3.442	0	3	JGAF	
C[C@@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)Cc1cccc2ccccc12	61895635	SVSUAQNARFHGPK-QHCPKHFHSA-N	458.486	3.157	0	3	JGAF	
O=C(C1=CNN2C1=N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCN2CCC[C@H]2C1	104009863	HBWODEHDAGXJPE-RYQLBKOJSA-N	498.347	3.234	0	3	JGAF	
CSC(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)c1=O	1535351	SOGUGRBIDQUFFK-OAHLLOKOSA-N	488.463	3.217	0	1	JGAF	
CC1(C)C[C@H](NCCCN2CCCC2=O)c2cc(C(=O)NCc3ccccc3N)ccc2O1	2488183	SFMRWGPTFZYAHQ-QFIPXVFZSA-N	450.583	3.403	0	1	JGAF	
COCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC	4041946	BDWWPFSQSXOPNT-IFMALSPDSA-N	471.554	3.023	0	1	JGAF	
NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CC(c3ccc(F)c(F)c3)=NO2)cc1	13489862	XIMCACXXOURLNO-FQEVSTJZSA-N	457.458	3.411	0	1	JGAF	
COc1ccc([C@@H](OC(C)=O)[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(C=O)c1OC	14612468	JUUOWVIBIPDOSQ-IFMALSPDSA-N	457.479	3.087	0	1	JGAF	biogenic
O=C(O)CCCC(=O)N1CC[C@H]2[C@@H]1C(=O)N(c1cccc(F)c1)C(=O)N2Cc1cccs1	25229321	SCDLPTCQPDPGPB-FXAWDEMLSA-N	459.499	3.080	0	1	JGAF	biogenic
O=C(NC1CCCCC1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)Cc2ccccc2)c1=O	25230499	TWDOAOTUUSGZPP-UXHICEINSA-N	484.622	3.252	0	1	JGAF	biogenic
CN1C(=O)[C@@H](NC(=O)Nc2ccc(-c3noc(O)n3)cc2)N=C(c2ccccc2)c2ccccc21	27857193	BNQCFNRZSLYOSO-JOCHJYFZSA-N	468.473	3.404	0	1	JGAF	
O=C(NCc1cccs1)c1ccc(Nc2nc3ccccc3n(CCN3CCOCC3)c2=O)cc1	28524686	HGCYNEZZLJDDFB-UHFFFAOYSA-N	489.601	3.464	0	1	JGAF	
C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cccc(F)c2-c2nnnn2C)cc1F	35090743	FJHPRKDIKUBEPH-LLVKDONJSA-N	494.424	3.211	0	1	JGAF	
Cc1ccc(CNc2nc(Cl)c3n(c2=O)[C@H](C(=O)NCc2ccc(C(=N)N)cc2)CC3(C)C)o1	38431822	FTOPQVDNDFHXDW-KRWDZBQOSA-N	482.972	3.233	0	1	JGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1C[C@@H]3C[C@H]1CN3c1ccc(C(F)(F)F)cn1)C(=O)C2	40876044	WSYMTCOOLVHJCL-WJCADGGCSA-N	457.518	3.089	0	1	JGAF	
CC(C)CNC(=O)c1ccc(-c2ccc(CN)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1	40976911	UCAQEHHMRDFVOR-UHFFFAOYSA-N	487.560	3.433	0	1	JGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)CCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C	45496875	VBJZMPNUUUOFHH-IBURTVSXSA-N	458.599	3.203	0	1	JGAF	
O[C@H]1[C@H](O)CO[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Br)cccc32)[C@@H]1O	66113058	GKGHGBKCRQECIK-CWKRKGSWSA-N	458.352	3.484	0	1	JGAF	
CCNc1nc(N2CC[C@@H](NC(=O)Cc3cc(OC)ccc3OC)C2)nc2cc(OC)c(OC)cc12	82119083	WVOJJTIGISEYGG-QGZVFWFLSA-N	495.580	3.034	0	1	JGAF	
COc1ccc(CCNc2nc(N3CCC(C(N)=O)CC3)nc3cc(OC)c(OC)cc23)cc1	82131995	QZKOOSFQVKJGLG-UHFFFAOYSA-N	465.554	3.012	0	1	JGAF	
O=C(C[C@H]1C=C[C@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95668777	LCLLWPCHCVVJRT-DSNGMDLFSA-N	457.530	3.121	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)Cc1cncnc1	95700917	NMRVLNAEBWXLOZ-UMEGOILYSA-N	496.633	3.044	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CC1)CC31CCN(C(=O)c2ccncc2)CC1	95796196	YZMPOOQFGZWAIM-JOCHJYFZSA-N	474.561	3.031	0	1	JGAF	
CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H]1C	95867406	ZGVLQFKGWSMLFX-QMTMVMCOSA-N	487.519	3.320	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2)c1ccc2c(c1)OCO2	95899769	MXUISHYECRQNCZ-SNXCTZGFSA-N	494.544	3.065	0	1	JGAF	
O=P(O)(O)C(Nc1ncnc2sc(-c3cccc(C(F)(F)F)c3)cc12)P(=O)(O)O	103276797	VQDSBUJKESJILH-UHFFFAOYSA-N	469.274	3.428	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1ccc(C)cc1	169354087	HONZOYANONDYOS-JTAQYXEDSA-N	456.564	3.064	0	1	JGAF	
CCCOC(=O)[C@@H]1[C@@H]2C(=O)C[C@H](c3ccc(OCC(=O)O)cc32)[C@@H]1C(=O)OCC[Si](C)(C)C	195142335	NPMSMFQXVINOFH-KDXIVRHGSA-N	476.598	3.371	0	1	JGAF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Cl)c(Cl)cnc2[nH]1	586939065	ZBIPGJQMDWYTMQ-LBPRGKRZSA-N	497.813	3.372	0	1	JGAF	
COc1ccc(C[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1S(N)(=O)=O	587842250	TVFAOKMWLKVTRB-WYRIXSBYSA-N	457.365	3.236	0	1	JGAF	
CCOC(=O)[C@@H](N)Cc1ccc(C(=O)NC(=N)NCc2c(C)cccc2N2CCCCCC2)cc1	653849878	HRGSFUHXWCDJOA-QHCPKHFHSA-N	479.625	3.263	0	1	JGAF	
Cc1cc2c(cc1N1C(=O)c3cccc4c(N5CCC(O)CC5)ccc(c34)C1=O)n(C)c(=O)n2C	1772625371	LLHGUSJJGJYSJO-UHFFFAOYSA-N	470.529	3.100	0	1	JGAF	
CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]12C	36387235	VAUJZKRDONHLMP-MSLJSYDBSA-N	480.517	3.108	0	3	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)Cc1ccccc1	61947877	IJMUFGMZKTZRQC-XLNZFTOWSA-N	465.594	3.387	0	3	JGAF	
O=C1CCc2cc(S(=O)(=O)N[C@H](C(=O)N3CCc4ccccc4C3)c3ccccc3)ccc2N1	9610572	QXXHFWLAXJWYPY-VWLOTQADSA-N	475.570	3.176	0	1	JGAF	
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1cccc(Cl)c1)O2	14966398	GSVXELNDGOHLPO-RUZDIDTESA-N	494.983	3.301	0	1	JGAF	
CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(NC(=O)c3cnn(C)c3)cc2)o1)C1CCCCC1	45253699	QUIXGNWSMNOFEM-QFIPXVFZSA-N	463.538	3.357	0	1	JGAF	
O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1	82208402	GJJCLKGSDJTBRD-RJGXRXQPSA-N	454.567	3.179	0	1	JGAF	
CNc1nc2nc(-c3ccc(CP(=O)(O)O)cc3)n(CCOc3ccc(Cl)cc3)c2c(=O)[nH]1	84654999	CNNKPJYFPGUGLQ-UHFFFAOYSA-N	489.856	3.238	0	1	JGAF	
O=C(NCC[C@H]1CC[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccc(F)cc1	95904633	SMCSLAAODNPEPX-KPFFTGBYSA-N	466.460	3.346	0	1	JGAF	
O=C1[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@@H](C4)[C@]3(O)C[C@]12CCc1ccccc1C2	100797364	XALNSWJGDWVXQW-YOELTNQESA-N	457.570	3.311	0	1	JGAF	
CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1occc1Br	101132059	KEIVUSZDMGLEIZ-GFCCVEGCSA-N	462.300	3.352	0	1	JGAF	
O=C(OCc1ccccc1)N1CC[C@H](N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)C1	101678139	GSTUJNXTXYWKKT-FQEVSTJZSA-N	469.925	3.475	0	1	JGAF	
COc1cccc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c1	118804050	FUMFZXHUPAWMJB-UHFFFAOYSA-N	496.575	3.059	0	1	JGAF	
C[C@H](CCC[C@](C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	118924701	XZDHXPDYLPEFQI-NWGZQGLRSA-N	452.676	3.498	0	1	JGAF	
O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1	139916421	RJTCPQUWULEEAK-GEWUYGHSSA-N	468.557	3.432	0	1	JGAF	
O=C(c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	169215293	LAXVCZVKLHXDST-UHFFFAOYSA-N	483.572	3.360	0	1	JGAF	
CSc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)c1	169315950	WDNZMSUKQNKIIT-ABRUXBDKSA-N	481.618	3.109	0	1	JGAF	
CCN(Cc1cccc(OC)c1)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1	204961379	NXNDQCMPZMMFEU-UHFFFAOYSA-N	456.568	3.021	0	1	JGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C(C)C	299886145	WRPLTOVHBUNMAT-OYDLWJJNSA-N	486.657	3.139	0	1	JGAF	
CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)N1C[C@@H]2C(Br)=NO[C@H]2C1	473154941	NFCDZRXLAYSBJJ-JYJNAYRXSA-N	452.349	3.078	0	1	JGAF	
COc1ccc(Cc2nc3cc(Cl)c(F)c(F)c3[nH]2)cc1S(=O)(=O)N1CCOCC1	586956768	HESORECQMDJIBY-UHFFFAOYSA-N	457.886	3.115	0	1	JGAF	
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587369444	ICKSFKUIZFBRTE-OAQYLSRUSA-N	485.537	3.454	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@](COCCN1C(=O)c3ccccc3C1=O)(CC(=O)OCC)CC2=O	587478198	RUMBIMLEJMQICW-HHHXNRCGSA-N	495.528	3.315	0	1	JGAF	
CCN1C(=O)c2cc(OC)cc(OC)c2[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O	587581306	GUBBXHWUXOQEKB-RLWLMLJZSA-N	475.453	3.269	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)[C@@H]3CN4CCC[C@@H]4CO3)c(=O)c3ccccc23)cc1OCC	587670905	VKTPJTBJJPJVIQ-JPYJTQIMSA-N	463.534	3.364	0	1	JGAF	
Cc1nn(C)c(C)c1[C@]1(CN2CCOCC2)N[C@H](C)Cc2cc(Br)c(F)cc21	587759827	VYOPNHIMUNIKAT-LRTDBIEQSA-N	451.384	3.049	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(=O)(=O)NCCCC(=O)O)cc2)N1	587839806	IPLPDVXQEXVYRE-FKIZINRSSA-N	485.375	3.355	0	1	JGAF	
CN1CCN(c2nc(NCc3nc4ccc(F)c(F)c4[nH]3)c3ncn(-c4ccsc4)c3n2)CC1	1857642956	TXHRKABYNWQHJB-UHFFFAOYSA-N	481.536	3.395	0	1	JGAF	
CC1=C(CO)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@H]3[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	2356529479	IGFKUMFULSVXQU-TVEXUKBUSA-N	470.606	3.401	0	1	JGAF	
CC1=C[C@@]23C(=O)[C@@H](C=C(COC(=O)C(C)C)[C@H](O)[C@]2(O)[C@@H]1OC(=O)C(C)C)[C@@H]1[C@@H](C[C@@H]3C)C1(C)C	2356529871	VCJSRQIINLBCDA-MFWXOKTCSA-N	488.621	3.229	0	1	JGAF	
O=C(Nc1ccc2c(c1)OCCO2)[C@@H](C1CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	72137984	WRQOMIKNXTUNKU-OAQYLSRUSA-N	462.472	3.411	0	3	JGAF	
COC(=O)[C@H](CC(C)C)N1Cc2nnn(Cc3ccccc3)c2-c2cc(F)ccc2S1(=O)=O	96019903	RHTRHYYNVJRNFE-FQEVSTJZSA-N	472.542	3.225	0	3	JGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](CC(C)C)C(=O)N2	756058	HLFQJIYHTJCORF-DQEYMECFSA-N	498.668	3.201	0	1	JGAF	
CCOc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN2CCCC2=O)cc1	4043085	RENKOXVLBNLASZ-AOYPEHQESA-N	478.593	3.372	0	1	JGAF	
COc1ccc(-n2nnnc2C2CCN(S(=O)(=O)c3cccc4c(N(C)C)cccc34)CC2)cc1	9185206	AKRXEOLITWOWPN-UHFFFAOYSA-N	492.605	3.458	0	1	JGAF	
CCOc1ccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)C(C)C)cc1	9722882	HSDSODVXRUHYIX-QHCPKHFHSA-N	473.595	3.326	0	1	JGAF	
CN(C[C@@H]1COCCO1)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1	12078636	UYMTZXMRMQMSTO-HXUWFJFHSA-N	459.550	3.183	0	1	JGAF	
O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(C2CC2)C(=O)[C@H]13	20106450	SUYBHTZNAJPRSN-LMHDGWJKSA-N	469.969	3.040	0	1	JGAF	
CCO/C(O)=C1\C(COC[C@@H](O)CO)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl	26467796	NPAQJDCIIHYAEG-QHPXWBEQSA-N	474.337	3.155	0	1	JGAF	
CCCCOc1ccc(CC(C)(C)C)cc1S(=O)(=O)NCCCNCCCCNCCCN	28604469	YXIXKSVSEZOFSV-UHFFFAOYSA-N	484.751	3.431	0	1	JGAF	
CCOC(=O)[C@H](C)Oc1cccc2c(=O)n(CCC(=O)Nc3ccc4c(c3)OCCO4)ccc12	29048361	VNQIMXQVIYMUCK-INIZCTEOSA-N	466.490	3.132	0	1	JGAF	
COCC(=O)Nc1ncncc1-c1noc([C@@H]2CCCN2Cc2cccc(OC(F)(F)F)c2)n1	35425619	KCTVZFVTUNMAPW-INIZCTEOSA-N	478.431	3.347	0	1	JGAF	biogenic
CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)OC(C)=O)cc1	40899519	CXHKXJDNVWSJHY-IZZNHLLZSA-N	487.556	3.234	0	1	JGAF	
COc1cc(OC)c2c(=O)cc(-c3ccc(OCCCN)c(NC(=O)CCCN(C)C)c3)n(C)c2c1	40935140	ONRXNJPPMRYHRV-UHFFFAOYSA-N	496.608	3.231	0	1	JGAF	
CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21	45337934	LXKCPGRADZOFQP-UHFFFAOYSA-N	459.514	3.345	0	1	JGAF	
CNC(=O)c1cn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(CN4CCOCC4)c3)nc1-2	64526515	RYVKHHFVVPELDV-UHFFFAOYSA-N	460.582	3.251	0	1	JGAF	
CC[C@@H]1Cn2c(c(NC(=O)c3ccncc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1	82224335	AONVVJZSKYECJN-CQSZACIVSA-N	460.321	3.217	0	1	JGAF	
Cc1ccc(CN2CCC(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)CC2)cc1	84688714	NQINUBQIGLPLLI-UHFFFAOYSA-N	485.552	3.366	0	1	JGAF	
O=C(CCc1ccccc1)N[C@@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5	87723586	SODRQESUEWMWQE-HBCIINAPSA-N	474.601	3.074	0	1	JGAF	
CO[C@@H]1COCC[C@H]1N[C@H]1C[C@@H]2CCC[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	95593982	SQIBVAVXYSKQBW-JQEKXZIKSA-N	467.532	3.328	0	1	JGAF	
CCCN1[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)NCc1ccccn1)[C@@H]2CO	95879404	UFEYHZJLSAXWGX-ZZADZUBNSA-N	484.600	3.104	0	1	JGAF	
Cc1noc(C)c1NC(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@H]1CO	95908106	PLXQZJRBLQQGKU-WBAXXEDZSA-N	485.368	3.335	0	1	JGAF	
CCn1cc(-c2cccc(-c3cnc(N)c(C(=O)NC4[C@@H]5CC6C[C@@H]4CC(O)(C6)C5)n3)c2)cn1	101503422	QSRWJNLAANDJCZ-IUTIJPMMSA-N	458.566	3.279	0	1	JGAF	
Cc1ccccc1[C@H]1CCc2cc(Oc3ncc(CNC(=O)CN4C(=O)CNC4=O)s3)ccc2O1	145593171	MFPVQTJBHRQNPT-OAQYLSRUSA-N	492.557	3.478	0	1	JGAF	
CC(C)CN(Cc1ccc(O[C@H]2CCN(S(C)(=O)=O)C2)cc1)S(=O)(=O)Cc1ccccc1	147288443	GJRYVZGUAOUVGR-QHCPKHFHSA-N	480.652	3.087	0	1	JGAF	
CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@]3(CO)C[C@@H]23)c2ccccc12	148318881	MSUUVBALUUPWGY-VRUMLPLGSA-N	497.954	3.305	0	1	JGAF	
Cc1ncccc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc3c(c1)OCO3)CC2	165856437	VIPJVKVZVCHKPS-UHFFFAOYSA-N	467.485	3.421	0	1	JGAF	
O=C(C[C@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1	169697177	CFTKIUKLSZSRGT-NNWRFLSQSA-N	458.599	3.465	0	1	JGAF	
Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](CS(C)(=O)=O)c4ccccc4)ncc23)ccn1	219767864	XZSWNBPYWXSZKL-LJQANCHMSA-N	450.524	3.236	0	1	JGAF	
CS(=O)(=O)c1cccc(-c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)c1	221360511	ZMMVLCVFQDDSJB-INIZCTEOSA-N	462.531	3.293	0	1	JGAF	
C/C=C(\C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@@H]2CC[C@@H](OC(=O)/C=C/[S@@](C)=O)[C@@H](C)[C@]21C	230054494	VIUDBOBKMBZVGZ-OHBSECRBSA-N	464.580	3.366	0	1	JGAF	endogenous,in-man
CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O	299882221	PJBIFAIKHAMEKV-IGSZLMQBSA-N	497.504	3.234	0	1	JGAF	
C[C@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(=N)[nH]c3)nc2NC2CC2)nc1)C(F)(F)F	473136324	PXOBWRSOEJFIBJ-FQEVSTJZSA-N	479.484	3.128	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(Br)cnc4[nH]3)cccc12	586941402	KGKGPMREADVKJG-UHFFFAOYSA-N	460.357	3.418	0	1	JGAF	
CC(C)Oc1cc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cc1Br	586942235	UFQMONCYWNALQC-UHFFFAOYSA-N	482.356	3.362	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CNC(=O)CCC(=O)O)(c2ccccc2F)N1	587727261	NDKKIMMRMHETGN-LAJNKCICSA-N	467.310	3.486	0	1	JGAF	
OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@H](NCc2ccc(F)c(F)c2)C[C@H]1O	2356289239	RUYHVDPIWCSEBY-UWXQAFAOSA-N	455.505	3.024	0	1	JGAF	
COc1cccc(CN[C@H]2CCC[C@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)c1	2356307092	XDZOGGDKQMEWNP-UGKGYDQZSA-N	459.537	3.397	0	1	JGAF	
COc1cc2c(c(OC)c1O)-c1c(OC)cc(CCc3cccc(O)c3)cc1O[C@H]2[C@@H](O)CO	2356662328	LLGSMUULZFUMJU-AVRWGWEMSA-N	468.502	3.363	0	1	JGAF	
CCC(C=CC(N)=O)=C[C@H](O)C[C@H](C)C[C@H](C)[C@@H]1C[C@H](O)[C@H](C)[C@]2(C[C@H](O)[C@H](C)[C@@H](C)O2)O1	2356853739	RIVSSIMOOASKNX-XPABGBCWSA-N	467.647	3.066	0	1	JGAF	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C	4340324	JWRMHDSINXPDHB-SNHQDRSWSA-N	494.575	3.441	0	1	JGAF	
CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1cccc(OC(F)(F)C(F)F)c1	13153264	DSQYEZBBAZDPKZ-ULMVMLMRSA-N	464.408	3.089	0	1	JGAF	
CCOC(=O)[C@@]1(Cc2ccc(O)cc2)N[C@H](c2ccco2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21	19529780	BXGQZRQQVFJAKT-BOCITWAFSA-N	478.476	3.119	0	1	JGAF	
CN1CCN([C@@H](C(=O)NCc2ccccc2)c2ccc(C(=O)Nc3ccccc3N)cc2)CC1	28976570	CPTCPJWETDOBEL-RUZDIDTESA-N	457.578	3.126	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc(F)c4ccccc34)[C@H]21)C(C)(C)C	44360689	YAJNIUXPYCFLBK-SBWRPUSSSA-N	496.627	3.227	0	1	JGAF	
Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3cccc(-c4ccc(Cl)cc4)c3)C2)cc1F	49021507	VGVCDGXBXHTDJZ-IRXDYDNUSA-N	462.934	3.357	0	1	JGAF	
N=c1oc2c(O)cccc2cc1C(=O)NCCCCCCNC(=O)c1cc2cccc(O)c2oc1=N	49088238	DLDPIDJIDYLKEJ-UHFFFAOYSA-N	490.516	3.269	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	82198599	RHFVXLYHUILOIK-FVCZOJIISA-N	485.021	3.280	0	1	JGAF	
CN1CCN(C(=O)c2ccc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)cc2)CC1	95560277	IKRDKGDJCNVTCF-UHFFFAOYSA-N	491.640	3.204	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)C(=O)c1ccccn1	95708711	JXFMYOLOVGSNBD-RHGYRFJNSA-N	492.551	3.275	0	1	JGAF	
CCC(=O)N1CC2(CCN(Cc3ccncc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	95796109	RDRQMKFGUWGRDG-HSZRJFAPSA-N	462.594	3.401	0	1	JGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NC3CCCCC3)O[C@H]1CO2	95889286	NZOMELCMUPTTDB-WPYKKVEZSA-N	486.613	3.436	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H]2O[C@H](CC(=O)NC3CCC3)CC[C@@H]21	95892105	YQKQVGSXJQSTBB-RSEQLOHWSA-N	491.588	3.307	0	1	JGAF	
COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCn3cc(-c4ccc(OC)cc4)nn3)O[C@@H]2CO)cc1	95904044	XWIUCUDQZWLWMH-CQOQZXRMSA-N	481.553	3.083	0	1	JGAF	
O=C(Nc1cccc(F)c1)N[C@H]1CC[C@@H](CCn2cc(Cc3ccccc3)nn2)O[C@@H]1CO	95906369	AQPUZBJJAOCEFA-RJGXRXQPSA-N	453.518	3.128	0	1	JGAF	
COc1ccc(OC)c(CN2C(=O)N(c3cnn(Cc4c(C)noc4C)c3)C(=O)C2(C)C)c1	116770639	QZVUHXYEFDHHLR-UHFFFAOYSA-N	453.499	3.301	0	1	JGAF	
CC(C)(C)[C@@H](NC(=O)c1cc(OCC(F)(F)F)c(C2CC2)cn1)C(=O)N1CCC12COC2	146600199	HXVJXXLXXFFKTK-KRWDZBQOSA-N	455.477	3.046	0	1	JGAF	
CCOC(=O)[C@H]1C(CC)=Nc2ccccc2N=C1NC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O	169689405	QECDOTAGMRBKOP-QYWGDWMGSA-N	466.538	3.074	0	1	JGAF	
NC(=O)c1cc(-c2cnn(C(F)F)c2)c2ccc(CN3CCO[C@@H](C(F)(F)F)C3)cc2n1	221605666	GYDJNYBORLJNBU-QGZVFWFLSA-N	455.387	3.355	0	1	JGAF	
COc1cc(Br)c([C@@H](N)c2nc3cc(I)cnc3[nH]2)cc1OC	586976701	XDEIHSBKCUIWLN-CYBMUJFWSA-N	489.111	3.390	0	1	JGAF	
O=C(O)CNS(=O)(=O)c1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1	586993864	KDQFVZSGEYZPBQ-UHFFFAOYSA-N	460.467	3.182	0	1	JGAF	
COc1cc2c3c(c1)O[C@]1(C(=O)[C@H](c4ccc(O)c(OC)c4)Oc4cc(OC)cc(O)c41)[C@@H](C2)C3=O	587451876	BZYRNMJIMBGXIE-BNKYSVCDSA-N	490.464	3.469	0	1	JGAF	
CS(=O)(=O)N(c1ccc([C@H]2NCCc3cc(-c4ccccc4)ccc32)cc1)S(C)(=O)=O	962668551	NOKLBCOZHMKABH-HSZRJFAPSA-N	456.589	3.314	0	1	JGAF	
COC(=O)c1ccc(/C=C/c2ccc([C@]3(C)c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)cc2)cc1	963200536	DURTVEUBLXRBHP-XZIWNMFBSA-N	496.567	3.388	0	1	JGAF	
O=C1C[C@@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ccc(OC4CCC4)nc3)CC2)N1	1857539650	CTFHYIUCYDKSPB-FQEVSTJZSA-N	451.449	3.212	0	1	JGAF	
CC(F)(F)c1cncc(-c2nc(=N[C@@H]3CCC(F)(F)C3)[nH]c(=N[C@H]3CCC(F)(F)C3)[nH]2)n1	1857653061	HZKDADBLQPSIOY-PHIMTYICSA-N	461.414	3.484	0	1	JGAF	
CCC(C=CC(N)=O)=CCC[C@H](CO)C[C@H](C)[C@@H]1C[C@H](O)[C@H](C)[C@]2(C[C@H](O)[C@@H](C)[C@H](C)O2)O1	2356789126	CXKYSHXDAZLAHV-JNBHTCPUSA-N	467.647	3.067	0	1	JGAF	
CC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)C[C@H](C)CC4)CC1	9970027	IXZQMURWENWIBL-HZPDHXFCSA-N	487.622	3.373	0	1	JGAF	
NCCCNCCCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1	13492678	ZDPOQSOUIYBQJQ-SANMLTNESA-N	482.669	3.057	0	1	JGAF	
COC(=O)[C@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@]2(O)[C@@H]1O	14687529	VFTGDXPPYSWBSO-DRJLMSAQSA-N	492.524	3.135	0	1	JGAF	
CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)C[C@@H](CC(=O)O)C(=O)N(Cc1ccccc1)C2	26503310	OSKMUZRGKURIOY-VWLOTQADSA-N	477.605	3.324	0	1	JGAF	
CCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCCCCNCCc3ncc[nH]3)c21	45187353	AZLOAXAHTDQSKT-UHFFFAOYSA-N	487.568	3.465	0	1	JGAF	
CCc1ccc(Cn2cc(CN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)cc1	64448370	JBMSVMFFGLHSPS-SANMLTNESA-N	493.562	3.311	0	1	JGAF	
COc1ccc(CN[C@H]2CC(C)(C)Oc3ccc(C(=O)NCCCN4CCN(C)CC4)cc32)cc1	82178189	TXLIABQRHIUBBM-VWLOTQADSA-N	480.653	3.455	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1cccnc1)[C@@H](C)CO2	95689965	WCPNWHOTSKXGIK-STSQHVNTSA-N	482.581	3.077	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2OC[C@H](C)NC[C@@H]1C	95692286	PSXVKIUCJIMJLV-PONJGIIJSA-N	496.029	3.234	0	1	JGAF	
C[C@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1	95901667	ISBRQPNQXSURAN-LLAXMMLTSA-N	494.588	3.314	0	1	JGAF	
COc1ncc(-c2ccc3nc(NC(C)=O)nn3c2)cc1NS(=O)(=O)c1ccc(C2CC2)cc1	96921874	YFSUSZAVLPDOCY-UHFFFAOYSA-N	478.534	3.437	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Cl)cnn23)cc1	100382128	PLDZLKXHZTZEPC-OKILXGFUSA-N	463.995	3.058	0	1	JGAF	
O=S(=O)(C[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)N1CCOCC1	100638969	NLSWBLSMNWGQJJ-OYRHEFFESA-N	478.655	3.453	0	1	JGAF	
Nc1ccc(S(=O)(=O)c2ccc(-c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cn3)cc2)cn1	112959249	IBDJORYQEKQDSY-UHFFFAOYSA-N	478.374	3.266	0	1	JGAF	
CN[C@H]1CCCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC1	144346244	OUBKTSCIYLAKMV-LBPRGKRZSA-N	461.542	3.235	0	1	JGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(-c4csc(CNC5CCCC5)c4)nc23)N1	205021850	SWYZKMDPKXGAIK-UWVJOHFNSA-N	463.567	3.245	0	1	JGAF	
C[C@@]1(c2sc(C(=O)NCc3ccsn3)cc2Cl)CS(=O)(=O)C2(CCCCC2)C(N)=N1	217752371	MXAUBAXYRVKFRE-SFHVURJKSA-N	487.072	3.492	0	1	JGAF	
C[Si](C)(C)CCOC(=O)[C@H]1[C@H]2CC(=O)[C@@H](c3cc(O)ccc32)[C@H]1NC(=O)NCc1cccnc1	299810348	SWQYQYHXHSBQDH-FCJDFRRUSA-N	481.625	3.306	0	1	JGAF	
C[C@@H](c1nc(N2CCOCC2)c2c(n1)N(c1ccccc1)C(=S)N1CCC[C@H]21)N1CCOCC1	473093992	URIHSPIQMWIPON-AZUAARDMSA-N	480.638	3.280	0	1	JGAF	
O=C(O)Cn1cc(I)c(-c2nc3c(OC(F)(F)F)cccc3[nH]2)n1	587186458	XGNZGLYZLFJIEN-UHFFFAOYSA-N	452.130	3.014	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(CCC(=O)O)c1cc(F)ccc12	587730407	IRRLQOCYLUAHHR-CFMSYZGJSA-N	451.267	3.326	0	1	JGAF	
CCOC(=O)C1CC(=O)C([C@@]2(C3CC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)C(=O)C1	587796445	KGKHRNQHYGHZAZ-XNPWYPTNSA-N	466.347	3.455	0	1	JGAF	
COC(=O)c1ccc(C(=O)OC)c(-n2cccc2[C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c1	963228900	OQSFFOWYKOUYSN-QPPBQGQZSA-N	485.496	3.287	0	1	JGAF	
O=C(N1CCCC[C@@H]1Cc1ccccc1)n1ncc(C(O)(c2ccccn2)c2ccccn2)n1	1772651346	CAEJQTAVACJJEB-OAQYLSRUSA-N	454.534	3.418	0	1	JGAF	
NC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1	1857543859	LRMGJAMJVSTVJL-KLXHEQSOSA-N	471.557	3.293	0	1	JGAF	
CCCCCC[C@H](CCCCCCCCCCC(=O)OC)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	1857559813	OCHCZOJTXFITAC-YGHIHULVSA-N	476.651	3.216	0	1	JGAF	
O=S(=O)(Nc1ccc([C@]2(O)CSC(=S)N2Cc2cccnc2)cc1)c1c[nH]c2ncccc12	1857748094	WZGRYTNUMHEWKZ-JOCHJYFZSA-N	497.627	3.438	0	1	JGAF	
CC=C(C)C(=O)O[C@H](c1cc(OC)c2c(c1)OCO2)[C@H](C)OC(=O)[C@](C)(O)[C@H](C)OC(=O)CCC	2356648417	ZNTRAPMOQBZBJU-ZCRMCLKNSA-N	494.537	3.389	0	1	JGAF	
O=C(NC[C@@H]1CCCO1)C1=CC2=N[C@@H](c3ccc(Br)cc3)C[C@@H](C(F)(F)F)N2N1	100526056	GFXQGIZSAJIWBO-LZWOXQAQSA-N	473.293	3.223	0	3	JGAF	
CCCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	4500295	OFTRBWSDLVEYQZ-GOTSBHOMSA-N	467.566	3.015	0	1	JGAF	
CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)N[C@@H]4CCC[C@@H](C)[C@H]4C)C3)cc2C[C@@H]1C	9428826	MWPIJFMACZFPTL-PSBIQLRGSA-N	475.655	3.326	0	1	JGAF	
COc1ccc([C@H]2N[C@](Cc3ccccc3)(C(=O)O)[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1	9598221	GTMRZIYMPDYDDK-IDIXZGLXSA-N	474.488	3.351	0	1	JGAF	
Cc1cc(O)cc(C)c1C[C@H](N)CN1Cc2ccccc2C[C@@H](NC(=O)Cc2ccccc2)C1=O	13644496	QRIQVBATGIEMJM-RPLLCQBOSA-N	471.601	3.191	0	1	JGAF	
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CN2CCN(C(C)=O)CC2)c1	14974886	XQXUVHNMUXVLDZ-UHFFFAOYSA-N	498.967	3.487	0	1	JGAF	
Cc1nc2cc(OC[C@@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2s1	23247556	YZXYDKIBYWKPNU-FQEVSTJZSA-N	468.623	3.218	0	1	JGAF	
CC(=O)N1CCCC[C@@H]1C(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1	27992344	BWQYCUPCQXPEBS-NOZRDPDXSA-N	467.013	3.468	0	1	JGAF	
Cn1nc2ccc(S(=O)(=O)Nc3cc(Br)ccc3C(=O)N3CCCCC3)cc2n1	29063534	CIPHVIYVJYLWGG-UHFFFAOYSA-N	478.372	3.158	0	1	JGAF	
O=S(=O)(Cc1ccccc1)NC1CCN([C@H](c2cnccn2)c2ccc(F)cc2F)CC1	72186342	IODCCPRMSPBXQZ-QHCPKHFHSA-N	458.534	3.428	0	1	JGAF	
CC(C)=CC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1	82201392	VLIWARMTCVCGHM-UHFFFAOYSA-N	485.544	3.152	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C	95663176	JABHCOSNXLYONB-SPEDKVCISA-N	491.633	3.141	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C	95679509	WIOJQMCBOOJWTC-HHJKRLRDSA-N	487.641	3.268	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C)C[C@@H](C)[C@H](OC)CN(C)C3=O)c1	95691703	VOXXDJJXVVGJRQ-QZTZHPFYSA-N	469.582	3.383	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95708564	NHDNOGXITBUFHL-HOIFWPIMSA-N	478.586	3.130	0	1	JGAF	
Cc1nc(-c2ccccn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl	96271242	BZDDMQPTXGUOMI-QFIPXVFZSA-N	494.043	3.455	0	1	JGAF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C[C@@H]1O	101378250	APTHHLNWTSJLJO-QGQQZZQASA-N	489.538	3.323	0	1	JGAF	
COc1ncccc1CN1CC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)C1	145887628	HIWCHXVMSPXCTE-UHFFFAOYSA-N	494.559	3.479	0	1	JGAF	
C[C@@H](N1CCn2cc(-c3ccc(F)cc3F)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	169339820	ABYCZBFUFMVKGV-OYLFLEFRSA-N	486.473	3.490	0	1	JGAF	
O=C(NCc1ccc(S(=O)(=O)c2cncc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1	169342472	LRBPNXXFSCTKTA-UHFFFAOYSA-N	461.425	3.135	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2Cl)[C@@H](N)CC3)c1	199979400	PKWZWQUEZRSYIO-IRLDBZIGSA-N	475.014	3.031	0	1	JGAF	
O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@@H](CO)c1cccc(C(F)(F)F)c1	206008111	BRSBEEDGRKMCQT-FQEVSTJZSA-N	460.456	3.497	0	1	JGAF	
C[C@@H]1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C(F)F)n21	208092250	KLEMFAOWDQXMRO-GFCCVEGCSA-N	468.439	3.399	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(Cl)c3)n2)CC1	222080293	UQIMQIIIPITHKG-UHFFFAOYSA-N	459.938	3.414	0	1	JGAF	
CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)CN2CCN(C)CC2)[C@H]1c1ccccc1	299811679	PIUINYIQJYRZLE-NOOIUNMQSA-N	465.594	3.116	0	1	JGAF	
NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3cccc(CC(N)=O)c3)c[nH]2)CC1	299832056	JTTSZMIKRLNPBI-RRPUWOKSSA-N	459.594	3.270	0	1	JGAF	
CCn1c(C)cc(=N)c2cc(N=c3[nH]c(=N)[nH]c(=Nc4ccc5c(c4)c(=N)cc(C)n5CC)[nH]3)ccc21	377848797	BIBLDSDSEYODSI-UHFFFAOYSA-N	494.607	3.140	0	1	JGAF	
CCOC(=O)[C@@]1(CC(=O)c2cccc(OC)c2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21	962662824	IWGLHMVZSJRSAC-RRPNLBNLSA-N	476.529	3.373	0	1	JGAF	
O=C(O)C(=O)Nc1nc2ccc(NC(=O)c3cc(Br)c(Br)[nH]3)cc2s1	1772611113	FAKRMULLXOZHQH-UHFFFAOYSA-N	488.117	3.425	0	1	JGAF	
N[C@@]12C[C@H]1CN(c1ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc1-c1cncnc1)C2	1772619366	CIDAJARBKHABRA-YCRPNKLZSA-N	456.428	3.227	0	1	JGAF	
COCCOc1cc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OCCOC	1857567613	BOOFYGICEYSNIB-UHFFFAOYSA-N	459.499	3.450	0	1	JGAF	
CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](O)C=C[C@](C)(O)C[C@H](C)CC=C[C@H]3[C@@H]1O	2356382264	UMHVFKLUODBPSC-LMZAEIBXSA-N	451.607	3.311	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCCCOC	4152878	AVJAQXRCWNTRBC-IFMALSPDSA-N	472.538	3.356	0	1	JGAF	
Nc1ccccc1NC(=O)c1ccc(N2CC[C@]3(CCN(S(=O)(=O)c4ccccc4)C3)C2)nc1	40421562	KPMJOTUARMGJAE-VWLOTQADSA-N	477.590	3.207	0	1	JGAF	
COc1cccc(C(=O)Nc2nc3c(s2)CCN(Cc2ccccc2N2CCNCC2)CC3)c1	45202770	CWCZGDVMDNWYDC-UHFFFAOYSA-N	477.634	3.414	0	1	JGAF	
CN(C)CCOCCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1	82074536	HAZGAGNDEKDUDL-JOCHJYFZSA-N	497.617	3.247	0	1	JGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C	82236790	ZOQRALXIWGCVAT-YADHBBJMSA-N	493.048	3.012	0	1	JGAF	
CC(=O)N1CCC(C(=O)NCCCNc2nc(Nc3cccc(F)c3)ncc2Br)CC1	95558401	BMGILHOSVYBYGA-UHFFFAOYSA-N	493.381	3.299	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3cccc(F)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95711054	VVZJWMVOHQOHJK-JLHGSKIFSA-N	478.586	3.130	0	1	JGAF	
Fc1ccccc1/C=C1\CN(CCN2CCOCC2)CC2=C1NC(=S)N[C@H]2c1ccccc1F	96282915	YJVINRBJQHOFOJ-UGOOHZPOSA-N	482.600	3.469	0	1	JGAF	
Cc1csc([C@@](C)(O)c2nnc(NC[C@H]3CN(Cc4c(F)cccc4F)C(=O)O3)s2)n1	103283544	CYBRTJWKDSMQDV-JEOXALJRSA-N	467.523	3.270	0	1	JGAF	
COCCN1CCN([C@H](CN2CCC(NC(=O)C3CCCCC3)CC2)c2ccccc2)CC1	142020785	NTVIGYTXPWUWOR-AREMUKBSSA-N	456.675	3.153	0	1	JGAF	
CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc5c(c4)OCC(=O)N5)c3)cc2C1	167972297	SVZYPABLUWUBKQ-UHFFFAOYSA-N	470.529	3.188	0	1	JGAF	
CC[C@H](C)[C@H](NC(=O)O[C@H]1C(=O)c2ccc(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2)C(=O)OC	195463806	HHKOLZVBIBQRSZ-GVYXEBAJSA-N	485.489	3.423	0	1	JGAF	
O=C([C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCC[C@H](O)C1	207245016	MAOCFORFTFGOFB-OCCSQVGLSA-N	481.603	3.426	0	1	JGAF	
C[C@@H]1[C@H](NC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cnccn2)C[C@H]2C[C@H]1C2(C)C	299887489	YYEWZHYGDPLPOY-PHKWEXSMSA-N	462.594	3.463	0	1	JGAF	
CC[C@H](c1nc2ccc(S(=O)(=O)CC)cc2[nH]1)n1cc(I)c(C)n1	587185453	URKVSNMPFYAFLG-OAHLLOKOSA-N	458.325	3.465	0	1	JGAF	
CCn1ncc([C@]2(CN3CCOCC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587764789	QYSRCQXDDOJFJD-LHSJRXKWSA-N	451.384	3.223	0	1	JGAF	
Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3c[nH]c4nccc-4c3)nc21	653782752	PGZQQEGDABSFAK-UHFFFAOYSA-N	468.445	3.011	0	1	JGAF	
CNC(=O)CN1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1	653899258	CPBLOMTVTOMHRT-UHFFFAOYSA-N	494.003	3.385	0	1	JGAF	
COc1ccc(-c2oc3cc(OC)c(OC)c(OC(C)=O)c3c(=O)c2OC)c(OC)c1OC	685935564	DMMSTSNLEAUSAR-UHFFFAOYSA-N	460.435	3.437	0	1	JGAF	biogenic,in-vitro
COc1ccc2c(c1OC)[C@@](C)(C1=C(C)N(C)c3nnnn3[C@@H]1C)N(C(=O)c1ccccc1N)CC2	963147643	RFMBNQQHPVGJEL-AKJBCIBTSA-N	489.580	3.171	0	1	JGAF	
CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(=O)N[C@@H]2CCCN(C)C2)C1	1772592374	CUJLWYCUPPPASA-OAQYLSRUSA-N	481.593	3.326	0	1	JGAF	
CN1C(=O)CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC12COC2	1772592595	YFNOKTGZFJZDIC-UHFFFAOYSA-N	472.423	3.124	0	1	JGAF	
C[C@@H]1COCCN1c1nc(N2[C@H]3CC[C@H]2CC(O)C3)nc2[nH]c(-c3cccc4[nH]ccc34)nc12	1772592933	HKMXXHKTMIWFCH-PMPSAXMXSA-N	459.554	3.218	0	1	JGAF	
O=C1CCc2cc3cc(c2N1)OCCCCO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3	1772602816	CWLCSZMPZYMVMY-IRXDYDNUSA-N	498.971	3.140	0	1	JGAF	
CN[C@@H](C)C(=O)Nc1cc(-c2cccc3nc(C)c(C)n23)cc(NC(=O)c2ccc(OC)cn2)n1	1772624312	KIBLJMCETUHRSJ-HNNXBMFYSA-N	473.537	3.215	0	1	JGAF	
CCN(CC)c1nc(=Nc2cccc(C(=O)O)c2)nc(OC(C(F)(F)F)C(F)(F)F)[nH]1	1772658081	QNFDPNRDPHDIFG-UHFFFAOYSA-N	453.343	3.454	0	1	JGAF	
CN1C[C@@H](NCc2cccc3c2OCO3)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O	2356317722	NGUROTIATBEZLQ-UWJYYQICSA-N	473.520	3.117	0	1	JGAF	
COc1cc(CC2([C@H](C[C@H](CCC[C@@H](C)O)OC(C)=O)OC(C)=O)CCNCC2)ccc1O	2356351191	RYXYXJBMLQBBRW-GQOCTPOGSA-N	465.587	3.118	0	1	JGAF	
C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@H]2C=C[C@H]3[N@]1[C@@]3(O)[C@@H]2[C@@H]1C[C@H]2CC[C@@H]3CCC[C@@]34[C@H](O)C[C@H]2[C@H]4N1	2356381553	QQELJGNZKMHFMU-KHWKCSBNSA-N	474.645	3.468	0	1	JGAF	
C[C@@H]1CC=C[C@@H]2C=C(CO)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23OC(=O)C=C[C@@H](O)CCC1	2356775504	NRBGZVXIBNDMCT-QPCJAJPKSA-N	479.617	3.494	0	1	JGAF	
COc1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@H]4CNC(=O)COc3ccccc3)n(C)n2)cc1OC	2356825076	HBRLGUHLKWLDDW-IEIRFRATSA-N	490.604	3.477	0	1	JGAF	
Cn1cc(CN2C(=S)N(CC3CCCCC3)[C@H]3[C@H]2[C@@H]2OC(=O)[C@@H]3C[C@@H]2O)c2ccccc21	2356849615	PXGDHHMFCUSMRW-ZADIZFFCSA-N	453.608	3.205	0	1	JGAF	
C[C@@]1(C(=O)NS(=O)(=O)c2cccs2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1	61895869	HDYYUCANWHDFJB-IBGZPJMESA-N	452.985	3.319	0	3	JGAF	
CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O	4075564	SPCJYBGHXYUGKL-KIFXHHALSA-N	464.566	3.028	0	1	JGAF	
COc1cc2c(cc1OC)[C@H](C(=O)N1CCC(C(N)=O)CC1)[C@H](c1ccc(SC)cc1)N(C)C2=O	4176521	FUMRWITZIQNBIL-GOTSBHOMSA-N	497.617	3.060	0	1	JGAF	
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O[C@H](CO)[C@H](O)c1ccc(O)cc1	13308482	XWGDMVNWFZRSNF-ILBGXUMGSA-N	496.468	3.067	0	1	JGAF	biogenic
COc1ccc(/C=C/c2ccccc2C(=O)N[C@H](Cc2ccccc2)C(=O)C(N)=O)cc1OC	13441398	KUHNCWAFHCUZAU-XSEIIIHRSA-N	458.514	3.270	0	1	JGAF	
COc1ccc(C(=O)N(C)[C@@H]2CCCN(CCCOc3ccc4c(c3)OCO4)C2)cc1OC	13558918	JXTLJSGFQMZGKV-LJQANCHMSA-N	456.539	3.438	0	1	JGAF	
NCc1cccc(CNC(=O)CN2CCCC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1	13588654	QULBSVVWQBLMCN-SANMLTNESA-N	484.600	3.240	0	1	JGAF	
COc1cccc(C(=O)CN2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)c1	13729590	MAQRTXSWHKCQQN-GOTSBHOMSA-N	466.578	3.412	0	1	JGAF	
O=C(c1ccc(Cl)c(Cl)c1)N1CCC(O)(CNCc2cccc(-n3cccn3)n2)CC1	13797278	KRLHLVWNOUDUET-UHFFFAOYSA-N	460.365	3.331	0	1	JGAF	
C[C@@](O)(C(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1Cl)C(F)(F)F	13808704	SRCSURSLBOIZMP-HNAYVOBHSA-N	458.820	3.018	0	1	JGAF	
Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@H](N1CCN(Cc3cccc(F)c3)CC1)C2	23339677	UNAJQEQPTSACIP-VWLOTQADSA-N	487.623	3.433	0	1	JGAF	
COC(=O)/N=c1\[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3c3c(F)cccc3F)cc2[nH]1	38216966	ASSSQRBNSPEOFK-HSZRJFAPSA-N	450.401	3.295	0	1	JGAF	
O=C(C1CCN(Cc2ccncc2Cl)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	58592366	IRHFYMJXRQFZOO-UHFFFAOYSA-N	453.974	3.454	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCCO	82213467	GDFVXHVTDMJLQQ-PZJWPPBQSA-N	471.623	3.009	0	1	JGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CC(C)C	82236349	KULDPIFQKUWOGI-JWQCQUIFSA-N	494.636	3.266	0	1	JGAF	
Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2cc(CC(=O)O)ccc21	95563149	PHEPITVNLLMRPC-QGZVFWFLSA-N	479.968	3.145	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN[C@H](C)CO3)cc1	95690736	PJDHXRQRCWLMLV-QZMQVMSPSA-N	470.570	3.433	0	1	JGAF	
CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@@H](OC(=O)C(C)(C)C)C2)CC1	116509135	SRPNJZWTHJDMHK-CEXWTWQISA-N	491.658	3.336	0	1	JGAF	
O=C(Nc1cc(F)c(F)cc1C(=O)N1CCC1)c1nc(C2CC2)cnc1Nc1cncnc1	169701901	DQOMERSLGPHVBR-UHFFFAOYSA-N	451.437	3.264	0	1	JGAF	
COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Oc3ccccc3Cl)cc21	219016633	UGVZBKHYYVSBFX-IAGOWNOFSA-N	458.990	3.460	0	1	JGAF	
O=C(C[C@H]1CCCOC1)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1	261173927	UIWGASRGCHQVHR-YPAWHYETSA-N	457.615	3.419	0	1	JGAF	
Cc1ccc2c(=O)n(-c3ccc4c(cnn4C)c3)c(CCN3C(=O)c4ccccc4C3=O)nc2c1	473165214	AIVOTVAEILDESY-UHFFFAOYSA-N	463.497	3.420	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cccc(C(=O)O)c3[nH]2)cc1	586952146	CYXWCGWPYQPJOY-KRWDZBQOSA-N	474.539	3.114	0	1	JGAF	
COc1cc(/C=C/c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)ccc1Br	586977983	UVDXLKDYCXHAEY-XVNBXDOJSA-N	485.382	3.255	0	1	JGAF	
O=C(O)c1nn(Cc2nc3cc(Br)cc(F)c3[nH]2)cc1I	587185266	JHWSZUQGUSMDLA-UHFFFAOYSA-N	465.020	3.012	0	1	JGAF	
CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(S(=O)(=O)N(CC)CC)cc3[nH]2)cc1	587228893	SYEJLTHKTZOAOP-UHFFFAOYSA-N	473.555	3.092	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OC)(c1[nH]c(C)c(C(=O)OC)c1C)CC2=O	587486519	UHMCBCYLFKWZCI-XMMPIXPASA-N	457.479	3.069	0	1	JGAF	
CC(C)OC(=O)N1CCC(n2ncc3cc(-c4cc(F)c(C(=O)NCCO)cc4F)ncc32)CC1	653859573	IUZQVTROBXSIBU-UHFFFAOYSA-N	487.507	3.281	0	1	JGAF	
COc1cc2c(cc1OC)[C@@](C)(c1c(C)[nH]c(C(=O)NCC(OC)OC)c1C)N(C)[C@H](C)C2	962576473	XFFQFNHRMJXUBC-PWECECGKSA-N	459.587	3.137	0	1	JGAF	
COc1ccc2c(c1OC)[C@@]1(CN(C(=O)OC(C)(C)C)CCC1(OC)OC)N(C)[C@H](C)C2	962641632	SXIBHIBVYCAQOI-WAIKUNEKSA-N	450.576	3.405	0	1	JGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2C12CC(Oc1ccccc1)C2	963688110	QVDQBFLVDDAUST-MDZVREACSA-N	472.541	3.237	0	1	JGAF	
COc1ccc(OC2CCN(c3nc4c(nc3NC(C)C)CN(C(C)=O)CC4)CC2)c(F)c1	1772632562	VEBMYLUUDSKYQF-UHFFFAOYSA-N	457.550	3.397	0	1	JGAF	
Cc1c(C(=O)N(C)Cc2nnc(-c3ccc(Cl)cc3)o2)cnn1-c1nc(O)c2c(n1)CCC2	1857592322	QQWNCFBMTFBXAT-UHFFFAOYSA-N	465.901	3.141	0	1	JGAF	
NCCCCN=c1nc2c(ncn2C2CCCC2)c(Nc2ccccc2CN2CCOCC2)[nH]1	1857612973	KHLSVNSWBIQZIE-UHFFFAOYSA-N	464.618	3.090	0	1	JGAF	
COc1ccc(C(=O)N[C@H]2CCC[C@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)cc1	2356368206	MLRMJMISMWFLMY-RXVVDRJESA-N	473.520	3.037	0	1	JGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CC(C)C)C(=O)N[C@@H](CO)Cc1ccccc1	2356432318	XOLZLJOTZOOONX-BAGOZOHOSA-N	495.664	3.011	0	1	JGAF	
CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)C1	2356758773	GRAQKRWSADHTNS-KOYCQFKPSA-N	474.638	3.271	0	1	JGAF	
Cc1ccc([C@H]2N[C@]3(CCCN(Cc4cccn4C)C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1	61921221	RPRPANPKVMAECP-VIDGLSEISA-N	496.611	3.341	0	3	JGAF	
C[C@@H](C(=O)NC1CCN(Cc2ccccc2)CC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O	2112130	OYWCMRLTNOLTBE-ADXZGYQBSA-N	499.615	3.373	0	1	JGAF	biogenic
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)c21	3654955	GTZBOTXLBSNCIX-UHFFFAOYSA-N	492.439	3.486	0	1	JGAF	
CCOCc1c[nH]c(-c2ccc(OC[C@@H](O)CNCCc3ccc(OC)c(OC)c3)cc2)n1	26015842	XHJOOCZRTHBEQS-NRFANRHFSA-N	455.555	3.202	0	1	JGAF	
O=C(O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(F)cc1	27711678	ONTULEYBHLEJBB-SJORKVTESA-N	475.325	3.228	0	1	JGAF	
CCCSCC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1	28014918	HTZFDZRDMJACKF-UHFFFAOYSA-N	466.673	3.062	0	1	JGAF	
O=C1[C@@H]2[C@H](C(=O)N1CCCCN1CCN(c3ccc(C(F)(F)F)cn3)CC1)[C@@H]1C=C[C@H]2[C@@H]2CC[C@H]12	28771544	ZEIXKQRXYSHDPA-LDAKVKNLSA-N	488.554	3.446	0	1	JGAF	
CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(C)cc(C)c1c2C[n+]1ccccc1	29127270	WTRLKFVNUQQHCF-GDLZYMKVSA-N	482.560	3.422	0	1	JGAF	
CN(C(=O)[C@H](Cc1ccc(C(=N)N)s1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1	29413479	CDIHUEPCASFEOL-NRFANRHFSA-N	484.647	3.476	0	1	JGAF	
CC(=O)Nc1ccc(O)cc1OC[C@@](C)(O)CNC1CCN(Cc2ccc(Cl)cc2)CC1	34773954	RKWKLTLIBREDHD-DEOSSOPVSA-N	461.990	3.388	0	1	JGAF	in-man
COCc1cn([C@@H]2CO[C@@H]3[C@@H](OC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@@H]32)nn1	36365290	ZIWQEEYVKCFCTJ-CIAFKFPVSA-N	452.467	3.173	0	1	JGAF	biogenic
COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(C(=O)N4CCN(C)CC4)cc3)C[C@H]1C=N2	49808106	HCYHEVOQNPNNOT-FQEVSTJZSA-N	460.534	3.063	0	1	JGAF	
COc1cc(-c2ccc(NC(=O)CN3CCCC3)c(OC)c2)ccc1NC(=O)CN1CCCC1	66105023	KMPZQUJJMWITGH-UHFFFAOYSA-N	466.582	3.439	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CC(C)(C)C)CC[C@@H](N[C@@H]2CCOC[C@@H]2F)C1	66139847	PJPVOQRRYRUQSI-DQYLCSNOSA-N	451.627	3.146	0	1	JGAF	
CS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)cc1	72317492	JMZTWAYVDHTNRM-UHFFFAOYSA-N	495.388	3.386	0	1	JGAF	
CC[C@H](COC)Nc1nc(N2CCN(C(=O)c3ccoc3)CC2)nc2cc(OC)c(OC)cc12	82118307	XZLYCCJLPWJJFD-QGZVFWFLSA-N	469.542	3.039	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@H](C)N(C)C[C@@H]1C	95688918	VNWCVAVKLIIMGX-AXHZCLLHSA-N	489.638	3.232	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1nccs1)CC31CN(C(=O)C2CCC2)C1	95868823	HZHNXULCXGCTGZ-LJQANCHMSA-N	452.580	3.062	0	1	JGAF	
COc1cc(CNC(=O)[C@]2(Cc3ccccc3)C(=O)N(Cc3ccccc3)C(=O)N2C)cc(OC)c1	96273433	GGLVXMONPQASNJ-MUUNZHRXSA-N	487.556	3.396	0	1	JGAF	
O=C(NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2)[C@@H]1SCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1	101390208	DJOWGPKXRUOLPI-IIZXACPJSA-N	491.462	3.113	0	1	JGAF	
CC(C)[C@@H](O)CC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	137571008	SOWQHVUKEGVMMG-RWJBNUIHSA-N	452.676	3.496	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(O)cc21	148185506	UKTGIEYMSCJZQN-XIKOKIGWSA-N	491.882	3.327	0	1	JGAF	
CN(C)C(=O)CCCCc1ccc(C(=O)Nc2sc(-c3ccncc3)nc2C(N)=O)cc1	149916236	QDXLPWWWRXWAMB-UHFFFAOYSA-N	451.552	3.357	0	1	JGAF	
NC(=O)[C@H]1CCCC[C@@H]1NC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1	168416526	SUFJAPSZNMGYPC-AXGBLAMUSA-N	486.410	3.376	0	1	JGAF	
C[C@H](N[P@](=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1)C(=O)OCC(C)(C)C	169308411	QAEDVNYJZUIBKL-RUQXJDCSSA-N	490.501	3.222	0	1	JGAF	
O=C1[C@@H]2[C@@H]3C=C[C@H](CCCC3)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1	169364122	LTHUIJKIRBJVAY-MOXQZVSFSA-N	458.006	3.010	0	1	JGAF	
CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)cc1	299883001	QQHFEVSIYXOYOA-FIXSFTCYSA-N	464.566	3.028	0	1	JGAF	
CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	299888018	ZTSIAGZNWMIUOW-VOQZNFBZSA-N	475.586	3.463	0	1	JGAF	
Ic1cnc2[nH]c(-c3ccc4ncc(I)n4c3)nc2c1	587187868	LTKGBTSECPOPKI-UHFFFAOYSA-N	487.042	3.482	0	1	JGAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1cc(S(=O)(=O)O)c(OC)cc1O)[C@@H](C2)C3=O	587451325	WVFSSUQXJYLZRQ-XDHUDOTRSA-N	468.483	3.347	0	1	JGAF	
CCCCC[C@]1(CC[C@H]2[C@H](O)C[C@H](O)[C@@H]2CCC(=O)O)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21	963465368	CAVLTWFNAIMEMS-PVLDSESNSA-N	477.598	3.078	0	1	JGAF	
COC1CN(C(=O)CNC(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1	1772582474	ONYBXXBHFOLELK-UHFFFAOYSA-N	460.412	3.028	0	1	JGAF	
CCC(C)(C)C(=O)O[C@@H]1C[C@H](C(=O)O)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@@H](O)CC(=O)O)[C@@H]21	2356695837	YOWYYAYKHIMBIU-UKEWJLHUSA-N	466.571	3.170	0	1	JGAF	
Cc1noc(C)c1COc1ccc(C(=O)N[C@H]2CN(Cc3ccc(C(=O)O)cc3)CCC[C@H]2O)cc1	2356826966	HMAQTAWMWUPASS-LOSJGSFVSA-N	493.560	3.324	0	1	JGAF	
C[C@H]1Cc2cc(S(=O)(=O)N3CCC(C(=O)N4CCC[C@@H](C)C4)CC3)ccc2N1C(=O)C1CC1	9429336	BBRAAXAWGJAMBF-MSOLQXFVSA-N	473.639	3.033	0	3	JGAF	
COC(=O)[C@H](CC(C)C)N1Cc2nnn(Cc3ccccc3)c2-c2ccccc2S1(=O)=O	96019975	QUHWZRMJWXTRGD-FQEVSTJZSA-N	454.552	3.085	0	3	JGAF	
C[C@]1(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	1910622	FZHRZAHVVNSORE-GHTZIAJQSA-N	485.389	3.349	0	1	JGAF	
CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(OC)cc1OC	4080908	MCWNZQCACVHNNW-ILBGXUMGSA-N	468.598	3.320	0	1	JGAF	
COc1cc(-c2oc3c(OC)c(OC(C)=O)cc(OC(C)=O)c3c(=O)c2OC)ccc1OC(C)=O	14821359	BUXZSXBPOBMZNR-UHFFFAOYSA-N	486.429	3.262	0	1	JGAF	biogenic
O=C(CC1CCNCC1)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1	28711463	RGVKJPIMWPUCPK-IBGZPJMESA-N	464.501	3.077	0	1	JGAF	
CC(C)c1cccc(Nc2nc(Nc3cccc(OCC(=O)NC[C@H](O)CO)c3)ncc2F)c1	35952683	GTISGSPRWHOXJD-IBGZPJMESA-N	469.517	3.075	0	1	JGAF	
Cc1cc(C(=O)N2CCC[C@H](O)c3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C	40406495	DGZMHKYASBSTTP-ZEQRLZLVSA-N	478.593	3.231	0	1	JGAF	
CCOc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Nc2ccccc2C)CC1	40943197	RLGVVBNMKYURAY-QFIPXVFZSA-N	489.620	3.445	0	1	JGAF	
COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5oc(=O)[nH]c5cc4F)CC3)c2c1	45189110	GKQGXTILNJOZBY-QHCPKHFHSA-N	466.513	3.105	0	1	JGAF	
COCCNC(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1cc(OC)c(OC)c(OC)c1	82144792	MKJMSAPEOUBBNQ-HOTGVXAUSA-N	458.559	3.028	0	1	JGAF	
CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCOCC2)c1	95586641	BSSJZBZKKHTKAF-RRPNLBNLSA-N	495.664	3.419	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)OC[C@@H](C)NC[C@@H](C)[C@H](OC)CN(C)C3=O)cc1	95688458	AVBHYNTVSDLUSA-SEPYTNNBSA-N	470.570	3.433	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(C(=O)CC2CC2)C1	95868593	LOWWVZVLBCJVTM-JOCHJYFZSA-N	477.536	3.385	0	1	JGAF	
COc1ccc(Cl)cc1C[C@@H]1CCC(=O)CN(S(=O)(=O)c2ccc(Cl)c(N)c2)C1=O	96170403	BLHXXTSFKOLDRQ-LBPRGKRZSA-N	471.362	3.323	0	1	JGAF	
O=C(NCCCC[C@H]1C(=O)[C@@H](C(=O)C2CC2)C(=O)N1Cc1ccc(F)cc1)c1ccc(Cl)nc1	96900970	WCJIQJKDKSZZDE-PZJWPPBQSA-N	485.943	3.350	0	1	JGAF	
NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccnc1-c1nc(-c2ccccc2)cs1	143183198	RSSDEDKONJJADS-LJQANCHMSA-N	456.527	3.268	0	1	JGAF	
CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C\[C@@](C)(O)C[C@@H](C)C/C=C/[C@H]3[C@@H]1O	169291852	FMVOQLPSYHHBLW-FJZRXBAPSA-N	465.590	3.246	0	1	JGAF	
C[C@]12C[C@]34C[C@H]1C[C@@H](O2)[C@@H]3[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)[C@@H]1C[C@@H]14	169293522	FFEGNHIPMUDAMB-RZIHJBGDSA-N	455.507	3.314	0	1	JGAF	
CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1	169311665	JJXAMYVJZZDJBD-UHFFFAOYSA-N	479.967	3.065	0	1	JGAF	
Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(Br)c(O)c2[nH]1	587121080	RCAAZTLUPODCPO-UHFFFAOYSA-N	456.222	3.455	0	1	JGAF	
CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)O1	587614237	BQBDLUUQOPLWAF-GOJIEBTQSA-N	470.474	3.121	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CCc4nncn4C3)c(=O)c3ccccc23)c(O)c1	587667961	WYKIHZAQIWADFK-INIZCTEOSA-N	458.522	3.110	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)[C@@H]3CN4CCC[C@H]4CO3)c(=O)c3ccccc23)cc1OCC	587670906	VKTPJTBJJPJVIQ-MBSDFSHPSA-N	463.534	3.364	0	1	JGAF	
COc1ccc2c(c1OC)[C@@]1(CS(=O)(=O)Oc3ccc(Br)cc31)N(C)[C@H](C)C2	962628701	MOGGQWBIFMNRRS-ODXCJYRJSA-N	468.369	3.309	0	1	JGAF	
O=C([C@@H]1Cc2ccccc2[C@@]2(C=C(CN3CCc4ccccc4C3)OCC2=O)N1)C(F)(F)F	962768908	RVIKKUJIHUEZBG-XUZZJYLKSA-N	456.464	3.069	0	1	JGAF	
Cc1cc(CN(C)[C@H](CC(=O)O)c2ccc(Cl)cc2)ccc1OCCn1c(=O)ccn(C)c1=O	1772585192	HOVIHHVVNWVPOF-OAQYLSRUSA-N	485.968	3.236	0	1	JGAF	
COc1ccc(-n2nc(Cn3ccnn3)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1	1772588194	WACDKYZHBLJOHT-UHFFFAOYSA-N	497.559	3.241	0	1	JGAF	
C[C@H](C(=O)NCCF)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1	1772619831	GXTLUQMDJBVSIN-WMLDXEAASA-N	470.467	3.497	0	1	JGAF	
C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccc(F)c(OC(F)(F)F)c2)no1	1772624052	NVQKTZLJBNQZPU-CWSCBRNRSA-N	498.393	3.443	0	1	JGAF	
COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]31)C=C2	2356601345	SWHHPCKQKPXHFP-OODISRMCSA-N	491.632	3.481	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@@]2(O)CC3=C4CC(=O)O[C@H](c5ccco5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O	2356699896	NEWCLZIYOMDVPL-ANRBHGRASA-N	486.561	3.271	0	1	JGAF	
C[C@H]1C=C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)O[C@@H](OCc2ccc(CO)cc2)C1	13656909	JZCIMIAKPUAGPL-AFMDSPMNSA-N	480.561	3.035	0	3	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)NC2CCCCC2)C[C@H]1C	95693725	RKXWIVMHHDVODV-QZTZHPFYSA-N	488.629	3.493	0	3	JGAF	
COCc1cn(-c2ccc3c(c2)[C@]2(CC(=O)N(C)[C@@H]2c2ccccc2)C(=O)N3CC(C)C)nn1	203470895	IUHWUKLFBSYUFW-RSXGOPAZSA-N	459.550	3.258	0	3	JGAF	
CCOc1ccc(CCNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc1	791010	CSLUFLZYWSHNRE-ZCYQVOJMSA-N	480.609	3.414	0	1	JGAF	
COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)COc3ccccc3)c2=O)cc1	25208356	DLNVEGHSISHBNZ-QUCCMNQESA-N	473.529	3.134	0	1	JGAF	biogenic
CCc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3cccnc3)cc2)cc1	26189708	OBMZAQJWOSAVBZ-QFIPXVFZSA-N	455.580	3.017	0	1	JGAF	
CCc1c2c(nc3cccc(OC)c13)-c1cc3c(c(=O)n1[C@@H]2OCCF)COC(=O)[C@]3(O)CC	27202715	GQDMXESWZPQEIZ-NOZRDPDXSA-N	468.481	3.135	0	1	JGAF	
CNC(=O)[C@@H]1CCC[C@H]1n1cnc2c(NCc3ccccc3I)ncnc21	29132513	JXBYCZSOHLRSFB-UKRRQHHQSA-N	476.322	3.130	0	1	JGAF	
O=C(Cn1cc2c3c(cccc31)NC(=O)C2)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21	34637318	MHUJTUBBBKNXQM-MHZLTWQESA-N	463.497	3.158	0	1	JGAF	
C#CCNC(=O)C[C@@H]1c2nc(NC(=O)c3cccs3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43553591	WDLXUPSXDBNHQK-JPFSEIFQSA-N	487.647	3.012	0	1	JGAF	biogenic
Cc1cc(C)nc(O[C@H](C(=O)O)C(COC(=O)CCC(=O)O)(c2ccccc2)c2ccccc2)n1	72172047	VHOJBYUPGHICRN-HSZRJFAPSA-N	478.501	3.320	0	1	JGAF	
O=C(Nc1cc(-c2cc3c([nH]2)[C@]2(CCNC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1	73223536	FTVRHNVXLBYVGQ-QFIPXVFZSA-N	471.439	3.202	0	1	JGAF	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)NCC1CCCCC1	82071014	QQHNHPYVAMIXIY-OAQYLSRUSA-N	472.611	3.272	0	1	JGAF	
COc1ccc(CNc2nc(N3CCC[C@@H](CO)C3)nc3cc(OC)c(OC)cc23)cc1OC	82125925	OIXZWRFDNJQIIY-QGZVFWFLSA-N	468.554	3.485	0	1	JGAF	
O=C(CCc1cccnc1)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@H](c1ccccc1)CN2	82210679	XADYSONFNQVHTC-QFIPXVFZSA-N	485.519	3.179	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C)[C@@H](C)CO3)cc1	95691283	NCKJLHVNZDVZFX-NXMSCROESA-N	469.582	3.383	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O	95699726	UUKRRDUZPZRNGK-YDIMBITNSA-N	499.633	3.190	0	1	JGAF	
C[C@H]1C[C@@H]1C(=O)Nc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1	113090556	VXAFCTCYCJJFOM-WQFQCULDSA-N	463.513	3.154	0	1	JGAF	
O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2ccc(F)cc2F)CC1	146747043	QQQPVQMDUWIWKR-UHFFFAOYSA-N	483.494	3.099	0	1	JGAF	
Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc(N)c4cc(C)sc4n3)CC[C@H]2C)c1	169347343	JNJOBZPIHMXOSP-OAHLLOKOSA-N	462.583	3.212	0	1	JGAF	
O=C([C@H]1CCCO1)N1CCN([C@@H](CN2CCC(N3CCCCC3)CC2)c2ccccc2)CC1	198333625	XKNLTAOPAMOFSE-IZZNHLLZSA-N	454.659	3.001	0	1	JGAF	
Cc1cccc(C(=O)OC2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1	202165263	WEPFFCQXGGZCQV-XMMPIXPASA-N	456.493	3.074	0	1	JGAF	
COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Oc3c(C)cccc3C)cc21	219025033	PNTSCLHTEULNDS-WOJBJXKFSA-N	452.599	3.424	0	1	JGAF	
O=C(O)Cc1ccc(-c2cnc(N3CCOCC3)c3nc(COc4ccc5ccccc5n4)cn23)cn1	222033374	XEVQERSCKQLBEM-UHFFFAOYSA-N	496.527	3.382	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)C(=O)[C@@]2(O)CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@]1(C)C2=O	238746538	LTPQVOUDFKKUSP-XMTQHZQHSA-N	484.545	3.479	0	1	JGAF	
O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCCCc2cc(ccn2)-c2nc1cs2	299834369	LIEFOEBAUXOYCZ-UHFFFAOYSA-N	466.567	3.462	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)C1	299884006	SJCVANHYVBIFNT-ZERDBPEESA-N	456.583	3.235	0	1	JGAF	
CC1=C(c2ccc3nc(-c4sccc4S(=O)(=O)Nc4cccnc4)[nH]c3c2)NNC(=O)C1	586952792	HPUIRBUQENUFGB-UHFFFAOYSA-N	466.548	3.243	0	1	JGAF	
CC(C)(C)OC(=O)NC1(c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)CCC(=O)CC1	587234736	UQTUYHPQYZCMPB-UHFFFAOYSA-N	452.515	3.485	0	1	JGAF	
CC1(CS(C)(=O)=O)CN(c2cc(COc3ccc(F)c(F)c3F)nc(-c3ccccn3)n2)C1	653784804	KFZWFMBUHXGOIP-UHFFFAOYSA-N	478.496	3.406	0	1	JGAF	
Cc1cc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)cc(C)c1OCC(=O)NCC(F)(F)F	962915265	BEWWVFWEOOXROA-LPHOPBHVSA-N	454.420	3.188	0	1	JGAF	
CCOc1cc([C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc(Cl)c1O[C@H](C)C(=O)OC	963513290	ZZSHIEJYOXXECV-QROBEVECSA-N	463.914	3.381	0	1	JGAF	
Cc1cccc2c1CC[C@]21NC(=O)c2c3c(c(O)c(=O)n21)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3	1772579497	WJKIYYRIUTUEBW-AREMUKBSSA-N	493.922	3.244	0	1	JGAF	
CN(C)CCCOc1ccc2c3c(c(=O)oc2c1)CN(C(=O)c1ccc(C(=O)O)cc1)CC3	1857559047	AUXVWYOFNQORGE-UHFFFAOYSA-N	450.491	3.020	0	1	JGAF	
COc1cccc(CNS(=O)(=O)c2cnc3ccc(-c4cncc(C(F)(F)F)c4)nn23)c1	1857762445	CBWBHJWZPDFKSQ-UHFFFAOYSA-N	463.441	3.297	0	1	JGAF	
COc1ccc(CNC(=O)c2c(O)c3cc(-c4cccnc4)ccc3n(CCCCO)c2=O)cc1	1911582101	DMMNIMFZMNXBAS-UHFFFAOYSA-N	473.529	3.480	0	1	JGAF	
O=C(NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1	2356331739	OMYTUFZJJPYQTL-DNRQZRRGSA-N	451.590	3.480	0	1	JGAF	
O=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)c1ccc(C(F)(F)F)cc1	2356444689	FDQMFYWZROBTHT-GIWBLDEGSA-N	487.570	3.363	0	1	JGAF	
CC1=CCC[C@@H]2[C@]1(C)[C@H](O)[C@H](OC(=O)c1cccnc1)[C@](C)(O)[C@@]2(C)C=CC1=CC(=O)OC1	2356673623	RWNSVOOPOYYRLS-BDUPKUKSSA-N	453.535	3.141	0	1	JGAF	
CCO[C@@H](C[C@@H](O)C(=O)OC)c1c(O)c(OC)c(C)c2c1Oc1c(C)cc(O)cc1OC2=O	2356809070	ANDMQMLAINBTIK-KGLIPLIRSA-N	462.451	3.050	0	1	JGAF	
C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O	2356825014	HAXKWAFMTWSKKD-ONHVHRKESA-N	482.595	3.040	0	1	JGAF	
OC[C@@H]1CN(Cc2ccc(Cl)cc2)C[C@H](n2cnc3c(NCc4ccco4)ncnc32)O1	61897065	KSBVFWKQAAAUSI-RBUKOAKNSA-N	454.918	3.077	0	3	JGAF	
CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CNC(=O)C[C@@H]2CCCN2)cc1	14974819	NZARGXNGHFPICY-INIZCTEOSA-N	497.983	3.316	0	1	JGAF	
CCOC(=O)N1CCN(C(=O)c2cccc(N3C(=O)N[C@@H]4C[C@@]3(C)Oc3ccccc34)c2)CC1	15936813	WUAQTVNQHXZCDU-CJFMBICVSA-N	464.522	3.371	0	1	JGAF	
CN(C)C(=N)c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1	26182626	LNNACTFFKSHWAN-UHFFFAOYSA-N	491.038	3.475	0	1	JGAF	
CCO/C(O)=C1\C(COC[C@@H](O)CO)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl	26467803	NPAQJDCIIHYAEG-XZJIDHCNSA-N	474.337	3.155	0	1	JGAF	
O=C(C1CCN(c2ccncc2)CC1)N1CC[C@H](CNS(=O)(=O)/C=C/c2ccc(Cl)cc2)C1	28955923	XHXZUIDOGUXHJF-NXZBIGBUSA-N	489.041	3.390	0	1	JGAF	
CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@@H](OC(=O)Nc5ccsc5)CO[C@@H]43)n2)cc1	36368123	YLHSYFLIFASNLJ-PLACYPQZSA-N	467.551	3.467	0	1	JGAF	biogenic
Cc1ccc([C@H](C(=O)NC(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)o1	40565978	QJFALSJVPBJZRP-GMKZXUHWSA-N	465.594	3.310	0	1	JGAF	
COc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1NCCN1CCOCC1	40934239	QHTUGHGRDVZBTD-UHFFFAOYSA-N	457.481	3.108	0	1	JGAF	
COc1ccc2ncc(F)c(CCN3CCC(NCc4cc(F)c5c(c4)OCCO5)CC3)c2n1	45191611	IFPJTIVHWSXLQV-UHFFFAOYSA-N	470.520	3.485	0	1	JGAF	
Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCCO)n1)CN(C(=O)NC1CCC1)C2	71297053	AMTCPQOFUHDNGP-UHFFFAOYSA-N	452.342	3.372	0	1	JGAF	
COCC(=O)N[C@@H]1CCN(c2nc(NCCCc3ccccc3)c3cc(OC)c(OC)cc3n2)C1	82119886	LGPZFKYAFPJOLK-LJQANCHMSA-N	479.581	3.033	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)NC[C@@H](C)[C@@H](OC)CN(C)C3=O)cc1	95690115	WEWHHSRLSBIWPH-DGGJZMOXSA-N	455.555	3.041	0	1	JGAF	
CC(=O)N(C)C[C@H]1Oc2cc(/C=C/c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95728681	QNVRAWFFTMOXEL-YRBGCXIVSA-N	472.607	3.104	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95733597	OYGLGTZFOSPOAJ-BXWBNFEDSA-N	459.612	3.015	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](O)CC(F)(F)C1	169699421	DGYVAUTULPBPFI-SNVBAGLBSA-N	484.479	3.253	0	1	JGAF	
CC(C)n1nc(N)nc1-c1cn2c(n1)-c1ccc(-c3ccnn3C3CCN(C)CC3)cc1OCC2	204432590	DABMYKAIKAZERR-UHFFFAOYSA-N	473.585	3.494	0	1	JGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NCC4(CO)CCCC4)cc(Nc4cccc(Cl)c4)nc23)N1	205014335	IUDFVYOMBLIDOA-IUXPMGMMSA-N	481.944	3.271	0	1	JGAF	
C[C@@H]1O[C@@H](OCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12	219963639	IHRBCDQOWOHXDO-CGHZYJDXSA-N	477.554	3.382	0	1	JGAF	in-vitro
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(F)c(F)c(F)c2[nH]1	586935820	JGMLNXYJNZCLJO-GFCCVEGCSA-N	481.905	3.088	0	1	JGAF	
CC(C)COc1cc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2cc1Br	586939468	PKFQZDVKLRHVQA-LLVKDONJSA-N	456.366	3.133	0	1	JGAF	
Cn1nc(-c2nc3c(Cl)c(Br)cnc3[nH]2)c(I)c1C(=O)O	587179405	AETDDBAJCAFCFM-UHFFFAOYSA-N	482.463	3.077	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)N1	587841980	SQLLPUIOQPPKQO-QKKBWIMNSA-N	482.419	3.148	0	1	JGAF	
COc1ccc(CCNC(=O)Cc2nc(-c3ccc(N(C)S(C)(=O)=O)cc3)cs2)cc1OC	587924003	XTCXJCCPBGRTEM-UHFFFAOYSA-N	489.619	3.125	0	1	JGAF	
CN(C)C(=O)c1ccc2c(c1)[C@@](C[C@@H](NC1CC1)C(=O)O)(c1ccc(Br)cc1)NCC2	962927033	DDCHMWZETOTVPO-ZJSXRUAMSA-N	486.410	3.136	0	1	JGAF	
Cn1cnc2ccc(-c3cccc(OC[C@H](O)CN4CCc5ccccc5[C@H]4CC(N)=O)c3)cc21	1772585548	WHFJLNJNRGTUTD-ATIYNZHBSA-N	470.573	3.455	0	1	JGAF	
CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)Nc2cccc(C(=O)NCCNC(=N)N)c2)c1	1857537175	LBXXAJRWPPMYEY-UHFFFAOYSA-N	473.643	3.295	0	1	JGAF	
Cc1nc(N)c2ncn(C3CN(C(=O)c4ccn(CC5CCN([C@@H]6C=CCCCC6)CC5)c4)C3)c2n1	1857589359	CDVHOZBZQJJOFX-JOCHJYFZSA-N	488.640	3.426	0	1	JGAF	
Oc1ncnc2c(-n3cc(CCN4CCC(c5cccc(CN6CCOCC6)c5)CC4)cn3)nccc12	1857593047	JKWOFYNSPFBQLX-UHFFFAOYSA-N	499.619	3.170	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Nc3ccc(F)c(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21	203474385	JCJKVDQTVGWQQE-LXGCGDOSSA-N	475.448	3.464	0	3	JGAF	
CNC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	2489277	ZNXRJLHGSCQYTA-QFIPXVFZSA-N	473.614	3.488	0	1	JGAF	
O=C(O)CCCC(=O)N1CC[C@@H]2[C@H]1C(=O)N(c1cccc(F)c1)C(=O)N2Cc1cccs1	4236374	SCDLPTCQPDPGPB-XLIONFOSSA-N	459.499	3.080	0	1	JGAF	biogenic
COc1cc2c(cc1OC)[C@@H](C(=O)NCCN(C)C)[C@H](c1ccc(SC)cc1)N(C)C2=O	8661283	BROCBCAKVRHNNM-YADHBBJMSA-N	457.596	3.014	0	1	JGAF	
CCCN(Cc1ccc(S(=O)(=O)N2CCNCC2)cc1)c1ccc2c3c(cccc13)C(=O)N2	13450082	HZQAESMXUWLNQU-UHFFFAOYSA-N	464.591	3.416	0	1	JGAF	
CCCC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)C(=O)NOCc1ccccc1	26576866	UXVIFOURDRZQAZ-GOTSBHOMSA-N	497.592	3.430	0	1	JGAF	
CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(Br)cc2)CC1	28771008	ZDKSENNLTATDBJ-UHFFFAOYSA-N	460.303	3.342	0	1	JGAF	
C[C@H]1CN(C(=O)COc2ccc(Cl)cc2NC(=O)NCCN)[C@H](C)CN1Cc1ccc(F)cc1	28821515	CSQYMOVFKFPVDB-DLBZAZTESA-N	491.995	3.060	0	1	JGAF	
CC(=O)c1cccc(NC(=O)NCCCN2CCN(C(C)=O)[C@@H](Cc3ccc(F)cc3)C2)c1	29399199	ZLYAZNHCFLFDCH-DEOSSOPVSA-N	454.546	3.315	0	1	JGAF	
CC[C@H]1C2=C3[C@@H](CC[C@H]4[C@@H](OC)OC[C@](C)([C@@H]34)N(C(=O)OC(C)(C)C)C2)[C@H](CO)[C@H]1CO	33913613	CUOPYDNUVVZISO-FDOMTRBISA-N	451.604	3.194	0	1	JGAF	
C[C@H](Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1)C(=O)N(C)C	43014071	XNARITSKRZPCLI-AWEZNQCLSA-N	489.575	3.447	0	1	JGAF	
COc1ccc2c(c1)SCC(=O)N2C[C@](O)(Cn1cncn1)c1ccc(Br)cc1	45339581	VOYFDOBMUIZOCM-HXUWFJFHSA-N	475.368	3.076	0	1	JGAF	
CCc1ccc(Cn2cc(CN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)cc1	64448368	JBMSVMFFGLHSPS-AREMUKBSSA-N	493.562	3.311	0	1	JGAF	
CC(C)(CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1)N1CCOCC1	72180505	KCOABXIIPCULGW-UHFFFAOYSA-N	464.570	3.285	0	1	JGAF	
CCN1CCN(c2nc(NCCc3cccc(OC)c3)c3cc(OC)c(OC)cc3n2)CC1	82128751	XRIKLAZQUMJJMP-UHFFFAOYSA-N	451.571	3.452	0	1	JGAF	
O=C(C[C@@H]1[C@@H]2C=CC=C[C@@H]2C(=O)N1c1ccc2ccc(Cl)nc2n1)N1CCC2(CC1)OCCO2	84759255	ODCORAJVSLDYFP-CEXWTWQISA-N	480.952	3.112	0	1	JGAF	in-man
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CN(C(=O)Nc2c(C)noc2C)C1	95793692	ZTYLYBNEBJUKSD-NRFANRHFSA-N	479.581	3.336	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCOCC1)CC31CN(Cc2cccc(F)c2)C1	95865621	UIBKUOFCDQAKNU-DEOSSOPVSA-N	493.579	3.371	0	1	JGAF	
O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cc[nH]cc-2n1	100935019	FNKKWQOJVUTUQG-UHFFFAOYSA-N	460.968	3.416	0	1	JGAF	
O=C(/C=C/c1ccc(Br)cc1)N1CCN(c2nn3cnnc3c3ccccc23)CC1	169312447	SBOVUHAZZUFBHN-JXMROGBWSA-N	463.339	3.402	0	1	JGAF	
Cc1cc2c(c(C)c1[C@@H](O)CO)C(=O)[C@]1(C)[C@H]2[C@@H]2c3cc(C)c([C@@H](O)CO)c(C)c3C(=O)[C@@]21C	200045820	GRJWQUZZGDMRDZ-KMQVPFGLSA-N	464.558	3.258	0	1	JGAF	
Cc1cc2n(Cc3nc(OC[C@H]4CCOC4)c4cc(C#N)ccc4n3)c(=O)c3ccccc3n2n1	230473870	IIGIWPICUVLBCP-SFHVURJKSA-N	466.501	3.236	0	1	JGAF	
C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H]1[C@H](O)CC[C@]21CO1	255201257	BYLZDSBPRYUCTF-UYIDWTRYSA-N	492.609	3.151	0	1	JGAF	
C[C@]1(c2ccccc2)CC(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)C1=O	473089166	QXCZOQDVNUHAIR-HSZRJFAPSA-N	460.361	3.359	0	1	JGAF	
COc1ccccc1C(=O)N1CCN(C(=O)c2ccc(-c3cccc4[nH]nc(N)c34)cc2)CC1	473158389	WIHSVHRTKIJYHV-UHFFFAOYSA-N	455.518	3.419	0	1	JGAF	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1	586936856	VLECHPYWEQHIAI-UHFFFAOYSA-N	466.363	3.031	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(Cl)ncc3[nH]2)cc1	586953371	SVSWUEPQDYKYHU-INIZCTEOSA-N	465.963	3.464	0	1	JGAF	
O=C1COc2cc(Br)ccc2N1CCc1nc2cc(I)cnc2[nH]1	587000646	SBUZHUJWAMQEDE-UHFFFAOYSA-N	499.106	3.293	0	1	JGAF	
O=C(N[C@H](Cc1nc2c(Br)cnc(Cl)c2[nH]1)C(=O)O)OCc1ccccc1	587203723	RZMOJSZDORTRRS-LLVKDONJSA-N	453.680	3.296	0	1	JGAF	
CCOC(=O)c1cc(C(=O)OCC)n(C[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1	587578971	CBKDTAAJYYKIDC-CJFMBICVSA-N	480.473	3.363	0	1	JGAF	
COc1cc(N2CC[C@@H]3CN(CCCSc4nnc(-c5cnccn5)n4C)C[C@H]32)ccc1F	653739081	OMOJVKDXKKEFQT-OXQOHEQNSA-N	469.590	3.113	0	1	JGAF	
Cn1c(=O)c(NC(=O)c2cc3ccccc3s2)cc2cnc(NCCN3CCOCC3)cc21	653901863	VNWFKLHCLCJFQF-UHFFFAOYSA-N	463.563	3.145	0	1	JGAF	
CNC(=O)[C@H](C)Oc1ccc(Br)cc1[C@@H]1N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963217953	BCWIUFZLSBTUKH-DRAMBROLSA-N	484.350	3.199	0	1	JGAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(CN1CCN(C)CC1)c1ccc(Br)cc1	963605779	HGVOOKFELPTVEH-MZNJEOGPSA-N	474.443	3.492	0	1	JGAF	
COc1ccc2c(c1)N(CC=C(C)C)C(=O)[C@@]21C=C2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1C=C(C)C	1857559261	NOJZDLXAEIJATM-XAXKJMDRSA-N	461.562	3.311	0	1	JGAF	
C[C@@H]1C(CO)=C[C@@H]2C=CC[C@H](C)CCC[C@@H](O)C=CC(=O)O[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]13	1857742757	NRBGZVXIBNDMCT-QAYCGUBKSA-N	479.617	3.494	0	1	JGAF	
CC(C)(O)CN1CCC(c2nc(COc3ccc(/C=C4\CC(=O)NC4=O)cc3)cs2)CC1	1857755487	FIBURFCZMLQFAY-WOJGMQOQSA-N	455.580	3.102	0	1	JGAF	
O=P(Oc1ccccc1)(Oc1ccccc1)O[C@H]1[C@H]2O[C@@]3(c4ccccc4)O[C@@H]([C@@H]2O)[C@@H](O)[C@H]1O3	1911580591	RIGSRZAPBWPRHA-QROUKNKKSA-N	498.424	3.366	0	1	JGAF	
C[C@@H](CCC[C@@H](C)CO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)C[C@H](O)[C@H](O)C[C@@H]1C[C@H]3O	2356509211	HULTZIXIJZAWNK-WSCGETKHSA-N	452.676	3.353	0	1	JGAF	
CN(CCc1ccccn1)CC[C@H]1CN(C(=O)c2ccc(N(C)C)cc2)CC[C@H]1CC(=O)O	20462978	KBUKMXPEXBWFHG-VXKWHMMOSA-N	452.599	3.265	0	1	JGAF	biogenic
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)cc1	20502667	YVJLMBZWDDLOBM-DOIPELPJSA-N	466.921	3.352	0	1	JGAF	
CC(C)Cc1nnc(NC(=O)CSc2nc(-c3ccccc3F)nc3cc(=O)[nH]n23)s1	20986982	ZKWBCQOGGQIWCU-UHFFFAOYSA-N	459.532	3.005	0	1	JGAF	
COCCNC(=O)c1cc2c(N[C@@H](C)c3ccccc3)nc(-n3cnc4ccncc43)nc2n1C	28822412	NMFYXMHYCDPDBI-INIZCTEOSA-N	470.537	3.252	0	1	JGAF	
C=C1C[C@H]2[C@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@]2(C)[C@@]2(C(=O)OC)C(=O)[C@H](C)OC(=O)[C@]12C	43509738	WDTCRLAUTPEYFK-WMZBWODYSA-N	472.534	3.039	0	1	JGAF	
c1ccc(Cn2nnnc2[C@@H](c2ccc(Cn3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1	58583869	SVBRTHGICYDAAN-AREMUKBSSA-N	483.624	3.011	0	1	JGAF	
COCC(=O)N1CCCN(c2nc(NCc3cccs3)c3cc(OC)c(OC)cc3n2)CC1	82119868	WWTIDPFIVFJWQA-UHFFFAOYSA-N	471.583	3.006	0	1	JGAF	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1ccccc1C)C3	82196135	XUHJVFMMVOCHSE-UHFFFAOYSA-N	462.472	3.373	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1	82199280	KSAGDDQNGIZFNQ-GGAORHGYSA-N	470.566	3.299	0	1	JGAF	
Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1	84544561	YLEDQBBRVSCHOM-LBPRGKRZSA-N	476.502	3.022	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)Oc2ncc(-c3ccccc3)cc2C1=O	95702335	CVLCILHBMUDDKV-RNHFSVANSA-N	460.578	3.496	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95711729	HLWQBWVHAFMNAR-XMFWOJDZSA-N	490.597	3.400	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1	95888369	PIZROLGKRQBPIO-LSWJPFSZSA-N	465.550	3.236	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NC3Cc4ccccc4C3)O[C@H]1CO2	95888886	YEMFESRATMBZKM-VTZPFEBOSA-N	491.588	3.089	0	1	JGAF	
COc1ccc(COc2nc(N3C[C@H]4C[C@H]4C3)ncc2C(=O)NCc2cnc(C)cn2)cc1Cl	144834705	AMBRYILSQYFVJA-CALCHBBNSA-N	480.956	3.202	0	1	JGAF	
CC(C)CN(c1cccc(F)c1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1	145418142	LJUTVVFPMKZZOV-UHFFFAOYSA-N	484.615	3.480	0	1	JGAF	
Cc1ccc([C@@H]2c3sc(O)nc3S[C@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N([C@@H](C)C(=O)O)C(=O)[C@H]54)[C@@H]32)cc1	169302103	PNJWLTBJBFDYNO-SNQCPMCBSA-N	470.572	3.104	0	1	JGAF	
CC[C@H]1[C@@H](O[C@]2(C)OC[C@H](C)C[C@H]2O)C[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	169621667	JKGBDBUDRNEAEG-ZZQKFMDYSA-N	480.686	3.486	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCC(=O)N3CCOCC3)c(OC)c1)CC2=O	587473884	CQLJXVDUPHRYNF-JOCHJYFZSA-N	455.507	3.297	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)CC(=O)O)cc2F)N1	587724263	GMWJCVVCMOHWEJ-OVWNDWIMSA-N	474.323	3.383	0	1	JGAF	
CCOC(=O)[C@H]1CCN(C(=O)OCc2ccccc2)CC[C@@]12NCCc1c2c(C(C)C)nn1C	962916132	XAJOHLGOUGABHJ-FQRUVTKNSA-N	468.598	3.496	0	1	JGAF	
CCC(=O)O[C@H]1[C@@H]2C=C(C)[C@@H](OC(C)=O)CC(=O)C(C)(C)C=C[C@@H](C)[C@@H](O)[C@@]2(O)C[C@H]1C	2356329635	IWDCEGRARWUNHH-PHRJSYNASA-N	450.572	3.126	0	1	JGAF	
CO[C@@H]1C=C[C@]2(C(=O)[C@@H](CCc3ccc(O)cc3)Cc3cc4c(cc32)OCO4)[C@@H](N(C)C=O)C1	2356442243	UHEVSAVWQDYEQH-VAGUJIPGSA-N	463.530	3.165	0	1	JGAF	
CC(=O)O[C@@H]1CC(=O)O[C@H]2C[C@@H](CCC(Cl)=CCC=C1C)O[C@H]2[C@H](O)C=C(C)CC(=O)O	2356544404	OAWOFENLLWPBEQ-PXUBBOAPSA-N	470.946	3.412	0	1	JGAF	
COc1cc(Nc2nc(NCc3ccc(/C=C/C(=O)O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1	3940040	LPKOEWTZGVUEJF-BQYQJAHWSA-N	488.504	3.299	0	1	JGAF	
CN(CCCC1CCCCC1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1	13492574	URRKNBPVOBWAAC-UHFFFAOYSA-N	453.635	3.438	0	1	JGAF	
COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCn4ccnc4)CC(=O)N32)c1OC	15953570	GYGFEEPVXOTXAG-ATIYNZHBSA-N	499.571	3.157	0	1	JGAF	biogenic
NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cnccn5)c(Cl)c4)c23)CC1	28903183	YNFCRDTVTDENKG-UHFFFAOYSA-N	464.961	3.418	0	1	JGAF	
N=C(N)NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cnc3ccccc3c2)c1F	28956115	SDHFAYFTMCYDOB-UHFFFAOYSA-N	494.905	3.305	0	1	JGAF	
C[C@H](Cc1ccc2c(c1)O[C@](C(=O)O)(C(=O)OCC1CCC1)O2)NC[C@H](O)c1cccc(Cl)c1	29561103	MYIPLLCEXHRJFO-LYWOYCCESA-N	489.952	3.490	0	1	JGAF	
CC(C)NC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1	71331773	JEMVGFYPDSQZMK-OAQYLSRUSA-N	478.014	3.338	0	1	JGAF	
CCc1nc(C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCCN(C)C)cs1	82072572	DKDKAONTMWFJCZ-IBGZPJMESA-N	490.626	3.005	0	1	JGAF	
COc1cc2nc(N3CCC[C@H](C(N)=O)C3)nc(NCc3c(F)cccc3F)c2cc1OC	82129145	FBOOXHKCXPKYSR-ZDUSSCGKSA-N	457.481	3.239	0	1	JGAF	
COc1cc(-c2nc(N3CCOCC3)ncc2C(=O)NCCc2cccc(F)c2)cc(OC)c1OC	82144362	LIRWPOQCPAUCJV-UHFFFAOYSA-N	496.539	3.118	0	1	JGAF	
Cc1ccccc1-n1c(Cn2nc(C#C[C@@H](C)O)c3c(N)ncnc32)cc2cccc(C)c2c1=O	88345648	MTSIDIMIRBATAB-GOSISDBHSA-N	464.529	3.110	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CCC1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95679272	GGELQNATMVVRDT-BSRJHKFKSA-N	488.629	3.351	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccncc1)[C@H](C)CO2	95693057	AICRRUIGWBNRBB-GLDPYIMESA-N	468.598	3.436	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95733649	OYGLGTZFOSPOAJ-RZIZJVLDSA-N	459.612	3.015	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C)CC31CCN(S(=O)(=O)c2cccc(F)c2)CC1	95867561	KJPRTYBTAUPMGF-QFIPXVFZSA-N	487.597	3.027	0	1	JGAF	
Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)NC4CCCC4)O[C@@H]2CO3)no1	95893239	OWLQYYZEQLHDAT-QTGUNEKASA-N	496.564	3.065	0	1	JGAF	
Cc1nc(NC2=NCC3=C2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCCC2)n1	96172438	LMNMECHOPPQQGW-WIYYLYMNSA-N	472.597	3.261	0	1	JGAF	
COCCCCOc1ccc2c3c(oc2c1)C(C)(C)c1cc(OC[C@@H](O)[C@H](O)CO)ccc1C3=O	114803562	BMZKCPCFBYMKBY-FGZHOGPDSA-N	484.545	3.201	0	1	JGAF	
CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCCN(CCO)CC2)cc1	118257594	UFJUNIVCQRKCEJ-GOTSBHOMSA-N	499.460	3.442	0	1	JGAF	
CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1cc(CN2CCN(C)CC2)no1	118705275	QMECCNPHOSWYJM-UHFFFAOYSA-N	469.542	3.028	0	1	JGAF	
NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)NCc1ccc(Cl)cc1)C(=O)O	146615317	VBPKSMGVSGMMAR-VQTJNVASSA-N	467.010	3.177	0	1	JGAF	
CN1C[C@H](NC(=O)N2CCc3cnc(NC4CCOCC4)nc3C2)[C@H](c2ccc(Cl)c(F)c2)C1	202114929	MEJDQSDKURCWPY-AVRDEDQJSA-N	488.995	3.026	0	1	JGAF	
Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@H](c1ccccc1)[C@H](O)CO	205608388	PSYHZXBHTLARRU-IFMALSPDSA-N	467.472	3.324	0	1	JGAF	
CC1(C)CC=C(c2cc(C(C)(C)CN3C[C@@H](O)[C@H](O)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1	209682965	GAFYDZYQJNRLRB-DHIUTWEWSA-N	477.609	3.442	0	1	JGAF	
CCN(c1cccc(C(=O)NC[C@@H](O)CN2CCc3ccccc3C2)c1C)C1CCOCC1	217051327	XLMGMQCMIVCIKX-XMMPIXPASA-N	451.611	3.149	0	1	JGAF	
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCN)CC2)n1	222999469	OYXZKHLJICKRNW-UHFFFAOYSA-N	487.033	3.280	0	1	JGAF	
CO[C@H]1CCCN(c2ncnc(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)c2F)C1	261175859	UVXDUKIKMXQPGW-ORYQWCPZSA-N	457.550	3.086	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc4cn[nH]c4cc3[nH]2)cc1	586953229	RRXDDTRULDFEIM-IBGZPJMESA-N	470.555	3.292	0	1	JGAF	
CN(C)CCOc1ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2c1	587001325	XOQJPYWLQMWYAX-UHFFFAOYSA-N	459.344	3.234	0	1	JGAF	
CCOC(=O)[C@]1([C@@H]2CN(Cc3ccccc3)CCC2=O)c2cc(OC)c(OC)cc2C[C@H](C)N1C	962561527	DAFHMFZSSKIQNY-DUAIZULJSA-N	480.605	3.430	0	1	JGAF	
COC(=O)C[C@]1(c2cccc(OC)c2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963150182	QTIDUAJBTRCGBO-ZHRRBRCNSA-N	462.524	3.205	0	1	JGAF	
C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4nccn4C)c(Cl)c3)c3c(N)ncnc32)C1	1772627342	IDPFQFBOJCHECD-MRXNPFEDSA-N	492.971	3.391	0	1	JGAF	
O=C1C[C@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ccc(-c4ccccc4)nn3)CC2)N1	1857593569	MXVATYOMTRNWMW-OAQYLSRUSA-N	458.444	3.343	0	1	JGAF	
C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)NCCN(C)C)cc2ncc(N3CCOCC3)nc12	1857631877	FVGWYTCJVNLXLY-INIZCTEOSA-N	484.551	3.209	0	1	JGAF	
O=c1cc(-c2cnc(O)nc2O)c2ccc(N3CCC(NCCc4ccccc4)CC3)cc2o1	1857770869	DVDYGWKFIIODHY-UHFFFAOYSA-N	458.518	3.462	0	1	JGAF	
COC(=O)C=Cc1c(OC)cc(C)c(C(=O)OC)c1Oc1c(O)c(C)c(O)c2c1[C@H](OC)OC2=O	2356474532	WGIXFHBMTKEIHD-XMMPIXPASA-N	488.445	3.304	0	1	JGAF	
Cc1ccc(C(=O)CSc2nc3ccc(C(=O)NCCN4CCCCC4)cc3c(=O)[nH]2)cc1	15952283	WTRSJOOCPIKPPX-UHFFFAOYSA-N	464.591	3.422	0	3	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)c2cc(OC)ccc2OC)C1	4202147	FODQDJDBSCUJSH-UGKGYDQZSA-N	455.555	3.002	0	1	JGAF	
COc1ccc2cc([C@@H](C)C(=O)OCCCCOC(=O)CCN3CCN(C)CC3)ccc2c1	29252240	BEHVSOXQVJORNC-HXUWFJFHSA-N	456.583	3.456	0	1	JGAF	
CC(=O)OC[C@]1(C)CCC[C@]2(COC(C)=O)C3=C(C[C@@H](OC(=O)c4ccccc4)[C@H]12)C(=O)OC3	33799146	ISPOIRCRAAHBEV-PWGHIRGTSA-N	470.518	3.388	0	1	JGAF	biogenic
CCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC	82198968	TTXJLQHULWHIGV-IALFWVKVSA-N	462.587	3.428	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](C)CO	82213289	ZSFAYVWGMIADLB-PIPMEXSNSA-N	485.650	3.398	0	1	JGAF	
COc1ccc2c(cc3c([n+]2C)-c2cc4c(cc2CC3)OCO4)c1OCCCN1CCN(C)CC1	84687329	XRZDGPGNHRHSCS-UHFFFAOYSA-N	476.597	3.184	0	1	JGAF	
Cc1ccc(NC(=O)NCCNC[C@@H](O)COc2ccc(OCCOC3CCCC3)cc2)cc1	95604680	BWRYWVZCQTUAKZ-JOCHJYFZSA-N	471.598	3.484	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)c2ccccc2)C[C@H]1C	95688360	GLPQOGXKNQYMAV-YTZAWJCFSA-N	467.566	3.291	0	1	JGAF	
Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cncnc4)cc3)[C@@H]2C1	95873854	WDCJWRHMHPNYLK-GSLIJJQTSA-N	478.618	3.065	0	1	JGAF	
C[C@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]1N2)c1ccccc1	95884552	FIIWKRFZHSLQJE-HIMRGKGJSA-N	455.558	3.147	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N2C)O1	95888340	SHGFIOKHKRZEHN-SSPYTLHUSA-N	479.577	3.165	0	1	JGAF	
O=C(c1nn(-c2ccccc2)c2c1CS(=O)(=O)c1cc(C(F)(F)F)ccc1-2)N1CCOCC1	112940633	SZUUTGJULAWFPJ-UHFFFAOYSA-N	477.464	3.318	0	1	JGAF	
COc1cc(Br)c(C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@H]3C2)cc1OC	116822993	XNJWLCJKWAJWGS-HUUCEWRRSA-N	461.360	3.082	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](C(F)F)[C@H](N)CC1	169699548	DHIUPTQHYLETQN-GXFFZTMASA-N	497.522	3.465	0	1	JGAF	
COc1ccccc1N1CCN([C@H](C)CCN2C(=O)[C@H]3[C@H](c4ccccc4N3C)N(C)C2=O)CC1	195164714	XPIKZGSOZVTAGC-BTZRARBUSA-N	477.609	3.050	0	1	JGAF	
O=C(NCCN1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=O)c1ncccn1	206190977	RPXNJCVSRBNJHA-UHFFFAOYSA-N	472.423	3.307	0	1	JGAF	
CN1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1	225149231	XRWNLOIHTKBKKG-ZDUSSCGKSA-N	480.619	3.217	0	1	JGAF	
NC1=N[C@@](c2cc(NC(=O)c3cnc(OCc4nccs4)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1	226075250	PBOFUWPMJICINF-QURLWZIUSA-N	490.467	3.097	0	1	JGAF	
CC(=O)OC/C=C(\CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H](O)[C@]2(C)OC(C)=O)COC(C)=O	238738783	KWPQTKJGULBOOD-SZHMKOLHSA-N	482.614	3.325	0	1	JGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C(=O)[C@@H]3O[C@@H](C)[C@@H]5CC(=O)[C@@H]4[C@]35C)C2)O[C@H](C)[C@@H]1O	255277424	WOLJVUSLKTUJMB-BKUFVCQSSA-N	488.621	3.217	0	1	JGAF	
COc1cc(OC)nc(Oc2cccnc2C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)n1	261162255	RBGXRNJTHXOFKP-AWEZNQCLSA-N	458.858	3.280	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@H]2O)N(C(=O)c2c(-c3ccccc3)noc2C)C1	299878666	JNBKMAAXEHPJMS-CIAFKFPVSA-N	469.582	3.470	0	1	JGAF	
C[C@@H]1CCCC[C@@H]1NC(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1cccc([N+](=O)[O-])c1	299888059	ZVHWRVHEKMGDRH-MDYRTPRTSA-N	466.542	3.062	0	1	JGAF	
NC(=O)c1cccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c12	587172270	DWKGHLKSBCZSBP-AWEZNQCLSA-N	474.540	3.435	0	1	JGAF	
COc1ccc([C@]2(CNC(=O)CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587755443	OJHZFCLQSPVFPW-DMZKTXOQSA-N	479.346	3.356	0	1	JGAF	
CCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	587761101	OIYFAMSQCZUQLY-TVSHIAKJSA-N	457.340	3.359	0	1	JGAF	
CC(C)(C)OC(=O)N1CCN(C[C@@H](COc2ccc(Cl)cc2)N2CCC(C(=O)O)CC2)CC1	957608704	DQIXUGDSRPCXMB-FQEVSTJZSA-N	482.021	3.437	0	1	JGAF	
CCc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4[C@]34NCCc3c4c(C(C)C)nn3C)OC2=O)cc1	962912985	BEHAZRLBFRYVKE-XPHONNTDSA-N	496.608	3.350	0	1	JGAF	
CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(=O)(=O)N(C)C)ccc23)cc1Cl	1857543517	GGGZIQKBLHEAFX-UHFFFAOYSA-N	464.975	3.465	0	1	JGAF	
Fc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1F	1857761460	HTEKOFMWOLKPGN-UHFFFAOYSA-N	468.493	3.480	0	1	JGAF	
COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)NC(C)C)C4)cc(C)nn23)cc1OC	1911583805	AQLVPZIASAVNOI-GOSISDBHSA-N	452.559	3.317	0	1	JGAF	
CC1(C)C=Cc2c(ccc3c2NC(=O)C(C)(C)C=CN2C(=O)C4=CCCN4C(=O)[C@@H]2CC3=O)O1	2356716851	AAHYGZUPDVSZOC-SFHVURJKSA-N	461.518	3.263	0	1	JGAF	
C[C@H](CC[C@H]1OC[C@H]1CO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356850632	PRQADQZRIHRYCH-SKDLSFTJSA-N	450.660	3.371	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1	4080640	SGQKDHUXYNOQAN-CBQOVEMMSA-N	472.948	3.422	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)[C@@H](CC(=O)OCC(F)(F)F)c2cc3ccccc3nc2-1	29399721	BBTOCUQUNJHZSN-SBUREZEXSA-N	488.418	3.116	0	1	JGAF	
C[C@@H]1CN(CC2(c3cccnc3)CC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1	40949903	YYJQXYCFCBXRDT-UTKZUKDTSA-N	483.556	3.278	0	1	JGAF	
Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2ccc(Cl)cc2c1=O	59855892	TZSHYDBBXRRBCE-UHFFFAOYSA-N	462.985	3.457	0	1	JGAF	
CNC(=O)c1cn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(CN4CCOCC4)cc3)nc1-2	64527703	HQTXGTXCDFXDLO-UHFFFAOYSA-N	460.582	3.251	0	1	JGAF	
CCCCOC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2cc(OC)cc(OC)c2)n1	82085506	GLPNRESHQHMWSP-IBGZPJMESA-N	476.551	3.318	0	1	JGAF	
Nc1ncc(-c2nc(N3CCOCC3)c3cc(CC4CCN(CC(F)(F)F)CC4)sc3n2)cn1	82151242	GZKSPEYDIKJFSB-UHFFFAOYSA-N	493.559	3.384	0	1	JGAF	
Cc1noc(C)c1-c1ccc(OCCCN2CCOCC2)c(S(=O)(=O)NC2CCCC2)c1	95574519	AXHJWOJNGFRTGJ-UHFFFAOYSA-N	463.600	3.280	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccn1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95680800	CTWNRTLHJUTSKJ-KHCICDEESA-N	496.608	3.467	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C	95688002	HZGBNQRQMCBZFL-SXGZJXTBSA-N	459.509	3.403	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@H](C)[C@@H](OC)CN(C)C2=O	95693310	NNPXJSNOAUXSRD-RPPIVITFSA-N	497.592	3.300	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccc(F)cc3)O[C@H]1CO2	95889009	DTVQAHBPPDFSER-WPYKKVEZSA-N	498.555	3.054	0	1	JGAF	
COc1ccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)c3cccc(OC)c3)cc2)cc1	100101778	VDKQXJLUBBODGW-QEIWAGNOSA-N	450.560	3.499	0	1	JGAF	
Nc1ccc(-c2cccc(-c3cnc(N)c(C(=O)N[C@@H]4[C@H]5CC6C[C@@H]4C[C@](O)(C6)C5)n3)c2)cn1	101503470	BJLJIOLMRXSKSB-GYXJQBQCSA-N	456.550	3.039	0	1	JGAF	
O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCN1CCN(c2ccc(O)cc2)CC1	103210188	KXFOJWWYORJMFU-UHFFFAOYSA-N	456.546	3.010	0	1	JGAF	
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cnc(SC)n1Nc1ccccc1	103213633	RPOPNXKXWRWXTB-HXUWFJFHSA-N	472.567	3.078	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(CN2C(=O)c3ccccc3[C@@]2(O)c2ccc3c(c2)NC(=O)CO3)CC1	116256065	FVMRJGRGXRPRMY-MHZLTWQESA-N	493.560	3.314	0	1	JGAF	
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](CNC(=O)c1cccc(OCCCOC)c1)C(C)C	145087790	MLNLAFLMEAXSGF-VQPAQMSKSA-N	493.689	3.125	0	1	JGAF	
C[C@]1(O)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1	147936812	WENLORZEOBSUGX-MBSDFSHPSA-N	487.919	3.034	0	1	JGAF	
O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1	148733479	BIEURYIWALLQOI-MRXNPFEDSA-N	477.392	3.308	0	1	JGAF	
COc1ccc(COC(=O)C2=C(CNC(=O)c3ccccc3)NC(=O)N[C@H]2c2ccccc2)cc1	205385751	YGFNDLJLKIQSOO-DEOSSOPVSA-N	471.513	3.477	0	1	JGAF	
C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cn(-c2ccc(Cl)cc2)nn1	221674057	MVNFRIVYALUSNC-FIXISWKDSA-N	464.313	3.243	0	1	JGAF	
CC(C)(C)OC(=O)N[C@H](c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)C1CCCC1	587225287	KETKJJICGOBBIK-NRFANRHFSA-N	471.602	3.069	0	1	JGAF	
Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587581558	WGANRMZSOMFBEO-QHCPKHFHSA-N	480.480	3.171	0	1	JGAF	
C[C@@]1(c2ccc(S(=O)(=O)NCCCC(=O)O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587609020	UJNQXIAXUHHFTC-DHLKQENFSA-N	497.525	3.412	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H]1OC(C)(C)O[C@@H]1CO[C@]21COC(C)(C)O1	587837182	DCIWHIPPILFBPD-JRSOWPRSSA-N	472.351	3.347	0	1	JGAF	
COc1ccc(-c2nnc(C3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)o2)cc1	653764464	PXTDYZSTXCLAOP-VWLOTQADSA-N	496.518	3.382	0	1	JGAF	
CN(C)C(=O)Oc1cccc(NC(=O)C2(CN)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1	653856297	XSRLKVPNDGGLCH-UHFFFAOYSA-N	491.596	3.081	0	1	JGAF	
O=C(c1n[nH]c2c1CN(C1COC1)CC2)N1CCC(c2cccc(F)c2C(F)(F)F)CC1	1772634284	JABDGKTYXKTOFM-UHFFFAOYSA-N	452.452	3.344	0	1	JGAF	
Cn1ccc(=Nc2nccc(-c3ccc4c(c3)C(=O)N([C@H](CO)c3cccc(Cl)c3)C4)n2)[nH]1	1857562404	ZGCSOBRQZZQKCE-OAQYLSRUSA-N	460.925	3.385	0	1	JGAF	
COc1cc(Oc2ccc([C@@H](C)N(C)c3ncc4c(=N)[nH]c(=N)nc-4[nH]3)cc2)cc(OC)c1OC	1857587841	VKAPFJKTGJAYFC-CYBMUJFWSA-N	477.525	3.212	0	1	JGAF	
CCO[C@]12C[C@@H]3[C@H](CC[C@@H]4[C@@]5(C(=O)OC)CCC[C@]43[C@H](OC)O[C@@H]5OC)[C@@H](C)C1=CC(=O)O2	2356332319	DWKJKUNLLVLOGB-DYTMDTTFSA-N	464.555	3.190	0	1	JGAF	
COC(=O)c1ccc(CNC(=O)CNc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1	3291256	XQRDGJGCAWNDEA-UHFFFAOYSA-N	451.445	3.057	0	3	JGAF	
Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2cccc3ccccc23)c1	61896229	FQHNBUAWGWAUCE-XMMPIXPASA-N	454.523	3.326	0	3	JGAF	
O=C(Cn1cc(COc2ccc3ccccc3c2)nn1)NS(=O)(=O)c1cccc(OC(F)F)c1	61906390	LYHXPPQGYUSXKT-UHFFFAOYSA-N	488.472	3.117	0	3	JGAF	
CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21	765517	HAQUWKYGWXKGIE-RBBKRZOGSA-N	471.598	3.059	0	1	JGAF	
O=C1[C@H]2[C@H]([C@H]3CC[C@@H]2C3)S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	25981989	KVSLNARMZXTZMW-OVQGTLEDSA-N	485.572	3.194	0	1	JGAF	
C[C@H](CSC[C@@H](C)C(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)N1c2ccccc2C[C@H]1C(=O)O	27318032	USWJFSOJIQRNLK-DJDZNOHASA-N	496.585	3.077	0	1	JGAF	
CCCCOc1c(OC)c(OC)cc2c1C(=O)[C@]1(OC)C=C[C@H]2N(C(=O)OC)N1C(=O)OC	28823723	LHFLYGRDAOZUTG-JLCFBVMHSA-N	464.471	3.084	0	1	JGAF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)Nc4ccccc4Cl)CC3)c(F)c2)C(=O)O1	29128669	OGVMEFUQOJGYME-KRWDZBQOSA-N	489.935	3.295	0	1	JGAF	
CCC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1	35902872	SZXBYKZAJAJDDC-IBGZPJMESA-N	466.987	3.479	0	1	JGAF	
COCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	40810516	RBPSKLUSBREDGM-YLHUGRMWSA-N	482.976	3.340	0	1	JGAF	
COc1cc2c(N3CCCCC3)nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c2cc1OC	49792529	NUUFNGZFMCYDIJ-UHFFFAOYSA-N	467.551	3.426	0	1	JGAF	
CC1(C)OC[C@H]([C@@H](CS(=O)(=O)c2ccc(Oc3cccc(OC(F)(F)F)c3)cc2)NC=O)O1	66122711	FLAHDLZPBKSHRJ-RTBURBONSA-N	489.468	3.417	0	1	JGAF	
CC(C)NC[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1	66258794	AWTRAMMHFMCVHF-HKUYNNGSSA-N	458.006	3.227	0	1	JGAF	
CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCNCC(N)=O)c(C)c3oc2=O)ccc1O	95593059	PBFKTFSZFHOFEC-UHFFFAOYSA-N	493.560	3.412	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccnc1	95605453	KHTXJSOYOADPSJ-IFPZXYOKSA-N	488.544	3.427	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@H](C)N(C)C[C@@H]1C	95688915	VNWCVAVKLIIMGX-JXQFQVJHSA-N	489.638	3.232	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95689278	ZWIPCDYWVZDKTM-RHGYRFJNSA-N	488.629	3.493	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)c2ccc(F)cc2)C[C@@H]1C	95693772	OZIBRDAYFOJMNO-OBWXTZQISA-N	485.556	3.431	0	1	JGAF	
Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cncnc3)cc1)[C@@H]2CO	95873856	WDCJWRHMHPNYLK-USZFVNFHSA-N	478.618	3.065	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Cc2ccccn2)[C@H](CO)N3C)c1	95878512	ILHGVCJUSWWNSV-WSHBGFIESA-N	484.600	3.393	0	1	JGAF	
O=C(Nc1ccc2c(c1)C(c1nc3cc(CN4CCOCC4)ccc3[nH]1)=NC2)[C@@H]1CC1(F)F	96174708	HRPRDYCAYAGNOB-SFHVURJKSA-N	451.477	3.340	0	1	JGAF	
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1C[C@@H](c2ncon2)C1)S(=O)(=O)c1ccc(Cl)cc1	102997825	MGFUFELJNJZPQJ-LALPHHSUSA-N	480.896	3.104	0	1	JGAF	
NC(=O)c1c(-c2ccc(Oc3ccc(Cl)cc3)cc2)nn([C@@H]2CCCN(C(=O)/C=C/CO)C2)c1N	145689241	IYXJXFBKVKQMBJ-ROVVAWJSSA-N	495.967	3.389	0	1	JGAF	
O=c1nc(OC[C@@H]2COc3ccccc3O2)cc2n1CCc1cc(OCCN3CCCC3)ccc1-2	209717311	FLTYZNHFYKQPKJ-NRFANRHFSA-N	475.545	3.160	0	1	JGAF	
CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(C(=O)OC)ncc4[nH]3)ccc2s1	587034712	YKTXLMOKZXZYMN-UHFFFAOYSA-N	468.491	3.291	0	1	JGAF	
Cc1cc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1C	587044997	BLKCKERAWIHHMK-CJFIXGCPSA-N	472.659	3.192	0	1	JGAF	
CN1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2S(C)(=O)=O)CC1	587606941	JZGWTOIIRJEJSH-BVAGGSTKSA-N	494.569	3.250	0	1	JGAF	
Cc1ccc(S(=O)(=O)C[C@]2(c3ccccc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1	963547929	CCWJTMDPSHOEFK-WIOPSUGQSA-N	451.544	3.325	0	1	JGAF	
Cc1cccc2c1CC[C@@]21NC(=O)c2c3c(c(O)c(=O)n21)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3	1772579498	WJKIYYRIUTUEBW-SANMLTNESA-N	493.922	3.244	0	1	JGAF	
COc1cc([C@@H]2Oc3cc(OCCO)c4c(c3C[C@@H]2O)CCc2cc(O)ccc2-4)cc(OC)c1O	2356454788	XUIXLRRRQLIUSD-DCFHFQCYSA-N	480.513	3.289	0	1	JGAF	
CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@H](O)C[C@@H](C)[C@]13C[C@H](C[C@H]2OC(=O)c1ccccc1)C(C)(C)O3	2356535528	CEMBNJZUXWTPEZ-ODNGPXKNSA-N	474.550	3.052	0	1	JGAF	
CCC(C)(C)C(=O)O[C@@H]1C[C@H](C(=O)O)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@H](O)CC(=O)O)[C@H]21	2356695836	YOWYYAYKHIMBIU-NQWUMADRSA-N	466.571	3.170	0	1	JGAF	
O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(Br)s1)N1CCc2ccccc2C1	25524113	CYNXUUPRRNMWNB-HNNXBMFYSA-N	455.399	3.249	0	3	JGAF	
CCOc1ccc2nc(S(=O)(=O)NC(=O)[C@]3(C)CCN3C(=O)CCc3cccs3)sc2c1	61908496	SFHCGIFFTTVVOT-NRFANRHFSA-N	493.632	3.185	0	3	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)NC1CCCCC1	61946113	OGZPXVICVFGSKM-KHYOSLBOSA-N	497.434	3.038	0	3	JGAF	
O=C(Nc1ccc(Cl)cc1)N[C@H]1N=C(c2ccccc2)c2ccccc2N(Cc2nnn[nH]2)C1=O	3783110	XSNMNVFMTJHOOS-JOCHJYFZSA-N	486.923	3.385	0	1	JGAF	
CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC	4039420	GEOGPOBCOVGJKX-LADGPHEKSA-N	498.624	3.328	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)NCCN2CCOCC2)cc1	4040860	HIUODCRVGLIZSG-GGAORHGYSA-N	474.964	3.085	0	1	JGAF	
CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c1	4204609	ZUFRDHFVHRFFJE-SFLYRZDNSA-N	465.550	3.361	0	1	JGAF	
O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CN2CCN(c3ccccc3)CC2)on1)Nc1nccs1	12482855	GROGTLRYOYOZSI-PMACEKPBSA-N	480.638	3.250	0	1	JGAF	biogenic
CCN(CC)C(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1)C1CCCCC1	13780839	CYHYPLXEPSDDAV-LADGPHEKSA-N	491.076	3.354	0	1	JGAF	
CCOC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1	27092596	HXBBAHFTXYKHGX-FGZHOGPDSA-N	468.550	3.187	0	1	JGAF	
O=C(O)C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1	27520089	UOAOZROEXYBQHF-QFIPXVFZSA-N	469.490	3.174	0	1	JGAF	
Cc1cc(Nc2cc(C3CC3)n[nH]2)nc(Nc2ccc(CCC(=O)NCCN3CCOCC3)cc2)n1	34637906	DUPVBHBZQNZEAY-UHFFFAOYSA-N	490.612	3.254	0	1	JGAF	
Cc1cccc(CN(CC(=O)Nc2ccc3c(c2)C[C@]2(C3)C(=O)NC(=O)N2C)C(=O)C(C)(C)C)c1	45260441	MFSKXJKTBJSIFM-HHHXNRCGSA-N	476.577	3.027	0	1	JGAF	
CC(=O)O[C@@H]1C=C[C@H](OCCOc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H]1C	66252174	KGDOHLSGRBGLDF-NNIZRDCOSA-N	468.458	3.499	0	1	JGAF	
CC[C@@H]1CO[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(NC)n1	71315829	QLCDVXBLLOIZEO-UTKZUKDTSA-N	472.553	3.266	0	1	JGAF	
C[C@H]1C[C@H]([C@](C)(O)[C@H]2[C@@H](O)C[C@H]3[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC(=O)[C@@H]32)OC(=O)[C@@H]1C	95099407	NVKJYOVOBGGULO-ZPYHKRAVSA-N	456.579	3.009	0	1	JGAF	biogenic,in-vitro
CCSC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1	95576319	NIYMQIABTQSNEX-UHFFFAOYSA-N	480.587	3.430	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1cccnc1)CC31CN(Cc2cccnc2)C1	95661591	MLQQKZYPIMEJAF-RUZDIDTESA-N	469.589	3.280	0	1	JGAF	
O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)c1cc(Cl)cc(Cl)c1	95675204	DOQFJJOYHUUDAI-RLLQIKCJSA-N	487.405	3.000	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)C1CC1	95701272	VAGLVMHLEMCJEA-PNCHPQGNSA-N	476.639	3.281	0	1	JGAF	
Cc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)N(C3CC3)C(=O)[C@H]24)c1	101201538	GIZBEHHNMJHKBD-PMCDUCAPSA-N	477.605	3.187	0	1	JGAF	
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCc2ccccc2)c(NCc2ccccc2)c1F	209031236	IMGFYVAVEMQCNT-UHFFFAOYSA-N	484.521	3.380	0	1	JGAF	in-vitro
CCOC(=O)CN1CCN([C@]2(c3ccccc3)C(=O)Nc3ccc(-c4c(C)noc4C)cc32)CC1	219412030	QKDWTUXDRCOTGA-MHZLTWQESA-N	474.561	3.335	0	1	JGAF	
CN[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1	224416192	RMXXNLMNXXNJPX-KRWDZBQOSA-N	458.444	3.488	0	1	JGAF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3cccs3)CC2)C1	254132975	QRCXBRBVGCPSRI-LBZQVFOQSA-N	481.540	3.128	0	1	JGAF	
CC(C)(C(=O)N[C@H]1[C@H]2CCC[C@H]1C[C@@H](C(=O)O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	261117906	JBFDKOOTXBMPAU-BOSXTWCSSA-N	482.547	3.397	0	1	JGAF	
CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c1	299887393	YTWWZDMMJYAIDJ-VPHKFGTKSA-N	465.550	3.313	0	1	JGAF	
Cc1nc2[nH]c(CNS(=O)(=O)c3ccc(Br)s3)nc2cc1Br	586942316	JRMWGQRJDAAJBS-UHFFFAOYSA-N	466.180	3.331	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c12	586945268	FHAUTRSXJUFOJM-UHFFFAOYSA-N	482.634	3.082	0	1	JGAF	
O=S(=O)(NCc1nc2ccc(I)cc2[nH]1)c1ccc(F)c(F)c1F	587134302	LVJZUCKSBRCAIZ-UHFFFAOYSA-N	467.210	3.063	0	1	JGAF	
CS(=O)(=O)c1ccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1	587170343	ALCJBDRPFDMJBG-FQEVSTJZSA-N	459.524	3.173	0	1	JGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccc(CC(=O)O)c(N)c4)[nH]c3c2)cc1	587250151	IVYFKKJMDCUEJT-UHFFFAOYSA-N	452.492	3.249	0	1	JGAF	
O=C(O)CCC(=O)NC[C@]1(c2ccccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587567341	GNRXMROZBDACOK-RCZVLFRGSA-N	465.433	3.369	0	1	JGAF	
COC(=O)N1C[C@@H]2CC[C@]3(C[C@@H]2C[C@H]1C(=O)O)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1	587593523	KCVCFTXFJQLBGW-LDRYTFJRSA-N	467.474	3.434	0	1	JGAF	
O=S1(=O)CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1	618009658	GUIKUKMTDTVNLW-UHFFFAOYSA-N	452.624	3.124	0	1	JGAF	
CCOC(=O)N1CCN([C@H](C)[C@@]2(c3cccs3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)CC1	963226096	DHZVPLSPZSNROB-VJBLKOIQSA-N	494.617	3.301	0	1	JGAF	
COc1cc2c(cc1OC)[C@@](c1cccnc1)(C1CNC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963816974	ITMKRFIUFAOXBF-GDLZYMKVSA-N	496.567	3.311	0	1	JGAF	
COc1cccc(OC(C)(C)C(=O)Nc2nc3c(OC)cnc(N4CCOCC4)c3s2)c1	1772652273	FYXKVHMCHPNCNX-UHFFFAOYSA-N	458.540	3.341	0	1	JGAF	
CC(C)Cn1c(COc2ccc(F)c(C(N)=O)c2F)nn(-c2ccc(Br)cc2)c1=O	1857576927	XDJQPYKQDSWSIX-UHFFFAOYSA-N	481.297	3.409	0	1	JGAF	
COc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4cn(C)nc4C)c3)C2)cc1OC	1857617835	AGDOAIWAELUOQM-IBGZPJMESA-N	464.570	3.417	0	1	JGAF	
CNC(=O)c1ncn(-c2ccc(NC(=O)C3CCN(c4ncccc4Cl)CC3)cc2Cl)n1	1857751410	YZTBZAJIUDLISB-UHFFFAOYSA-N	474.352	3.184	0	1	JGAF	
CCC(=O)c1c(O)c(C[C@H]2C(=O)[C@@H](C(=O)CC)C(=O)C(C)(C)C2=O)c(O)c2c1OC(C)(C)C=C2	2356319737	BZUFZVRJISCZEM-KBXCAEBGSA-N	470.518	3.376	0	1	JGAF	
CCCCCC=CCC=CC=CC=C[C@H](SC[C@@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	2356497054	YEESKJGWJFYOOK-FSSWDIPSSA-N	496.670	3.427	0	1	JGAF	
CC[C@H](C)CC[C@@H]1[C@H](CO[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@@H]2O)CC[C@H]2C(C)(C)CCC[C@@]21C	2356764787	MIVDYJHYLHQCEK-FGIXEAEESA-N	456.664	3.488	0	1	JGAF	
CN(C)c1ccc(NC(=S)N[C@@H]2CO[C@@H]3[C@H](Nc4nccc(-c5cccs5)n4)CO[C@H]23)cc1	2356841754	MHHYKOVNPCVGRV-VURPSTOHSA-N	482.635	3.204	0	1	JGAF	
CC1=C[C@H](CNC(=O)c2ccccn2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1	2356870077	XHQCIROWPJTGJO-RBZQAINGSA-N	476.645	3.363	0	1	JGAF	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)cc2)nn1	2305057	HIJAEEYQRGHFHA-UHFFFAOYSA-N	472.367	3.355	0	3	JGAF	
Cc1cccc(C)c1-n1nnnc1[C@H](C1CC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1	72138568	YCXIVLAGKPRKAS-QHCPKHFHSA-N	457.582	3.159	0	3	JGAF	
COC(=O)[C@H](C(C)C)N1CCc2nnn(Cc3ccc(C)cc3)c2-c2ccccc2S1(=O)=O	96019440	GVJAYNAGZTUWTN-QFIPXVFZSA-N	468.579	3.046	0	3	JGAF	
COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(CN)c1	3940941	KQFAYMXIXLIVEC-UHFFFAOYSA-N	491.573	3.215	0	1	JGAF	
CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncccc1NC(=O)C(=O)O	13832867	WUSQYYCZRQFMRE-UHFFFAOYSA-N	457.494	3.368	0	1	JGAF	
COC(=O)/C=C/C/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)Oc1cccc(C(F)(F)F)c1	27561764	PGPHDMKWMBKGQB-WBQRUITESA-N	456.457	3.382	0	1	JGAF	
CCn1c(C)c(-c2ccc(C[C@H](NC(=O)c3c(C)cccc3Cl)C(=O)O)cc2)c(=O)n(CC)c1=O	38474012	IECKVUVUZIOYDW-FQEVSTJZSA-N	497.979	3.413	0	1	JGAF	
COc1ccc([C@@H]2[C@H](C)C(=O)[C@H](C)[C@H](c3ccc(OC)cc3)N2C(=O)CN2CCN(C)CC2)cc1	40918228	WBOYEBSUYQSLEW-MILZPUNESA-N	479.621	3.417	0	1	JGAF	
CCCCNc1c(C(=O)N(CC)CC)c2nnc(CC(=O)NCC(C)C)n2c2ncccc12	40954949	ADFOFVPHWSEZTC-UHFFFAOYSA-N	453.591	3.286	0	1	JGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)CCC(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C	45496873	VBJZMPNUUUOFHH-LZQXYRQZSA-N	458.599	3.203	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2cccc(OC(F)(F)F)c2)N(C(=O)c2cnccn2)C1	82200531	PEGDFCATUSSPIR-HKUYNNGSSA-N	466.460	3.091	0	1	JGAF	
CCCCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N[C@@H](CC)COC)C1	82201172	ZPQFKLJJJOLEBR-IBGZPJMESA-N	499.656	3.388	0	1	JGAF	
CCCNC(=O)N1CC2(CN(C(=O)C3CCCCC3)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO	95666151	AJAQBNCTZKDJAZ-OAQYLSRUSA-N	468.598	3.305	0	1	JGAF	
CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]1C	95687489	JUUMRWFYEIYVNC-AXHZCLLHSA-N	475.630	3.268	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3Cl)ccc2OC[C@H](C)NC[C@@H]1C	95687563	HMHUEMPBPFWHKR-QYWGDWMGSA-N	496.029	3.234	0	1	JGAF	
CCCN(C)C[C@@H]1Oc2ncc(-c3cccc(C(=O)N(C)C)c3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95714804	RQQVQMOOESMTFD-JXQFQVJHSA-N	482.625	3.012	0	1	JGAF	
CCCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)Nc1ccccc1	95879859	UYJNWHYAEOLBEC-VLYJIQRVSA-N	486.572	3.237	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1	95899255	IXCVUUQJXDNEMP-IHJBEOSKSA-N	494.544	3.111	0	1	JGAF	
CC(C)[C@]1(O)[C@@H](C)CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@H]1C	101338115	RXVBIVUHMVCOAH-AOVYBMMHSA-N	458.553	3.476	0	1	JGAF	
CCS(=O)(=O)N[C@H]1CCc2c(Cl)c(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21	103300886	OJFZKNYERQMWCK-HNNXBMFYSA-N	483.970	3.328	0	1	JGAF	
C1=N\CCNCCNCC/N=C/c2ccccc2OCc2cccc(n2)COc2ccccc2/1	104182741	RLSBXSOHZBSBCX-LJHNCSMGSA-N	457.578	3.270	0	1	JGAF	
CCN1C(NCc2cc(OC)c(OC)c(OC)c2)=N[C@H](c2ccccc2)[C@@H](C(=O)OC)[C@@H]1C	169333286	WNAPNRQBXVBFRO-WQTXXOFMSA-N	455.555	3.413	0	1	JGAF	
CCc1cc(NC(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)cnc4OC)nc23)[nH]n1	169704308	ITGKPZIBLXMPGK-QGZVFWFLSA-N	450.478	3.151	0	1	JGAF	
O=S1(=O)CC[C@@H](Nc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)C1	169706673	XWJNDQQXLCXSQR-CQSZACIVSA-N	464.555	3.227	0	1	JGAF	
Cc1cc(-c2cnc(N)c(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)ccc1S(=O)(=O)NC1CC1	203856428	MRWFIMSPLHURFL-UHFFFAOYSA-N	477.590	3.163	0	1	JGAF	
COCCO[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(C(C)=O)CC5)cccc43)n2)CC1	261121931	JREJYUQOXFKWHZ-HZCBDIJESA-N	492.624	3.475	0	1	JGAF	
CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl	474608994	NGIOVWXTQBULOM-LJQANCHMSA-N	475.933	3.318	0	1	JGAF	
CC(C)[C@@H]1c2nn(-c3cccc(S(C)(=O)=O)c3)cc2CN1c1ncc(CO)c(C(F)(F)F)n1	584905095	NCZXBZJVJRJUSC-GOSISDBHSA-N	481.500	3.294	0	1	JGAF	in-vitro
CC[C@H](C)n1ncc(I)c1-c1nc2c(S(=O)(=O)N(C)C)cccc2[nH]1	587181426	QPGBWRLLSAMHIN-JTQLQIEISA-N	473.340	3.252	0	1	JGAF	
CCCCc1ccc([C@]2(CCC(=O)OCC)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963216444	CXZYZHUOTPECKO-BCQCSXDESA-N	478.593	3.097	0	1	JGAF	
COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NS(=O)(=O)C5CC5)C4)cc3n2)cc1Cl	1857593332	BMMKSUZLKZTEMC-AWEZNQCLSA-N	476.986	3.332	0	1	JGAF	
CCC(=O)CC[C@H](C=C[C@H]1[C@H](CC=CCCCC(=O)OC)[C@@H](O)C[C@H]1OC(C)=O)OC(C)=O	2356801090	RIGNIEQLKLSKOL-LYCSZFELSA-N	466.571	3.452	0	1	JGAF	
Cn1c(NCc2cccnc2)nc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)sc2c1=O	61929411	UVTUGWFVJVONNL-UHFFFAOYSA-N	461.547	3.142	0	3	JGAF	
COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1	95888413	UEMGDHPMGQFWDS-FBBABVLZSA-N	456.470	3.022	0	3	JGAF	
CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@H]2C(=O)NCCN2CCOCC2)cc1	769465	RXUNCSGGDZPNHH-GMAHTHKFSA-N	474.964	3.085	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)c2cc(OC)ccc2OC)C1	4202145	FODQDJDBSCUJSH-SIKLNZKXSA-N	455.555	3.002	0	1	JGAF	
N#Cc1ccc(C(=O)N2CCN3C(=O)c4cc(-c5ccccc5F)ccc4NC(=O)[C@@H]3C2)cc1	5396571	ZZKNUDXRKSGPPO-QHCPKHFHSA-N	454.461	3.283	0	1	JGAF	biogenic
CCCC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C	13832567	CHOIYCQZDIPLGJ-IRFCIJBXSA-N	464.607	3.031	0	1	JGAF	
COc1ccc(CN2CCN(C(=O)c3ccc(-n4cnc5cccnc54)cc3)CC2)c(OC)c1OC	20559706	XJWKVBDAIJNCJE-UHFFFAOYSA-N	487.560	3.404	0	1	JGAF	
CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)no3)s2)CC1	20580996	PKUBRQRQLVVGML-UHFFFAOYSA-N	453.464	3.321	0	1	JGAF	
COc1cccc(OC)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1	25969434	QMYNMXXHXAJNEI-WNCULLNHSA-N	487.600	3.470	0	1	JGAF	
COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N(C)CCN2CCOCC2)n1C	28604104	BFAWTIVBTRJPHP-UHFFFAOYSA-N	452.530	3.448	0	1	JGAF	
O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)Nc1ccccc1	29415628	DRSWLWRQTBEPCM-UHFFFAOYSA-N	463.968	3.026	0	1	JGAF	
CN(C(=O)C1(c2ccc(F)cc2)CCOCC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1	66251802	GBNBXJFLMKNJTC-LJQANCHMSA-N	465.525	3.324	0	1	JGAF	
O=C(N[C@H]1CCCCNC1=O)[C@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1	82081205	JHCRQKZLUGHKFH-RDJZCZTQSA-N	460.987	3.101	0	1	JGAF	
COc1ccc([C@H]2[C@H](c3ccc(NC(=O)CN)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1	95588206	XFPJCDMLWYQYRE-DQEYMECFSA-N	491.544	3.490	0	1	JGAF	
Cc1cccc(NC(=O)NCCNC[C@@H](O)COc2ccc(OCCOC3CCCC3)cc2)c1	95603480	FQTUACXTPNGHME-JOCHJYFZSA-N	471.598	3.484	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95687734	VARUUMNPJRNSED-HHJKRLRDSA-N	481.593	3.220	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95710822	YKNSDRHVWVPHRJ-HYFFOGBASA-N	472.561	3.159	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CC1CC1)CC31CCN(C(=O)NC(C)C)CC1	95868834	LEIOISKCRQDRRT-JOCHJYFZSA-N	482.625	3.314	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5cccnc5)cc4)[C@H]3C2)cc1	95873921	JHYUJJSFJLZMMC-ZONZVBGPSA-N	493.629	3.371	0	1	JGAF	
Cc1ccc2nc(SCC(=O)NN3C(=O)c4ccccc4C3=O)n(-c3ccccc3)c(=O)c2c1	98084859	PJGUKKLPSVWPNY-UHFFFAOYSA-N	470.510	3.114	0	1	JGAF	
Cc1nc2ccccc2n1Cc1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1	140154719	KJYDXXNJBFGFGQ-YQIGBREXSA-N	452.514	3.091	0	1	JGAF	
C/C1=C\C(=O)OC[C@]23CC[C@]4(C)C[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C/C(=O)OCC1)[C@@]3(C)[C@]21CO1	169339396	DHLOTDVOMHTPPN-XCFXCJCSSA-N	498.572	3.200	0	1	JGAF	
CN1C(N)=N[C@](C)(c2sc(-c3cc(-c4nnco4)ccc3F)cc2Cl)CS1(=O)=O	219686336	CNJVSRRJLACLOU-KRWDZBQOSA-N	455.924	3.063	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(Br)c(O)c3[nH]2)C(C)C)cc1	586933717	WSCDXWHRYBMEFQ-KRWDZBQOSA-N	495.399	3.343	0	1	JGAF	
O=C1CC=C(c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)NN1Cc1ccc(F)cc1	587164331	SLWQKRWOOVBTSH-UHFFFAOYSA-N	454.405	3.274	0	1	JGAF	
O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	587204261	WXRGTMGJDWPXRZ-INIZCTEOSA-N	462.466	3.064	0	1	JGAF	
NC(=O)CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(Cl)ccc21	587326574	CMJPRLDZXALWRP-QPPBQGQZSA-N	466.852	3.271	0	1	JGAF	
COC(=O)[C@H]1CN(C(=O)OCc2ccccc2)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587435682	IDWGZKOXXSYVRW-RRQZXNHTSA-N	451.475	3.013	0	1	JGAF	
COc1ccc([C@@]2(c3c[nH]c(C(=O)NCCCn4ccnc4)c3)NCCc3c(C(=O)O)cccc32)cc1	963126558	VSMYBDJTKDALSK-NDEPHWFRSA-N	499.571	3.176	0	1	JGAF	
COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4[C@@H](C)COC[C@H]4C)C3)cc2c1	1857605259	DUYDPXGQSIJARU-ZRCGQRJVSA-N	490.604	3.139	0	1	JGAF	
O=C(O)CCC(=O)N1C[C@H]2C[C@H]1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1ccccc1O2	2356299882	PTZWAPYGMVPNOK-AEFFLSMTSA-N	478.423	3.345	0	1	JGAF	
C[C@H](C(=O)NC1CCCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@H](C)[C@H]2[C@@H]1O	2356317530	ZECGYQXSFQLJRC-YCOGCBDASA-N	456.631	3.483	0	1	JGAF	
C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@H](O)[C@@H]4[C@H](CC[C@]3(C)[C@H](O)[C@H]2[C@@H]1OC(=O)C=Cc1ccccc1)C4(C)C	2356548982	MUWUPVKLPASBSZ-ULZJQOLXSA-N	482.617	3.382	0	1	JGAF	
COC(=O)CN1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@]32C)C1=O	2356801469	RNMGZYWEQZGKMK-SAQIUXFBSA-N	457.567	3.428	0	1	JGAF	
COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1	8582740	TZGPFLLRKISVOG-UHFFFAOYSA-N	497.617	3.357	0	3	JGAF	
O=C(N[C@H]1CNCCC[C@H]1OC(=O)c1ccc(C(=O)c2ccccc2O)cc1)c1ccc(O)cc1	12501371	SQLYTJZXRRDERK-LADGPHEKSA-N	474.513	3.036	0	1	JGAF	in-vivo
CO[C@H]1CCC[C@@H](C(=O)CN2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)C1	27428974	UHFGEKKRWIBCPB-WZYRSQIMSA-N	472.626	3.294	0	1	JGAF	
CCCO[P@@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)OCC(Cl)(Cl)Cl	28225106	CPCUFRDNXBFDSB-GZSHQJSSSA-N	477.665	3.237	0	1	JGAF	
COC(=O)[C@]12C(=O)[C@H](C)O[C@@H]3OC(=O)[C@](C)(C[C@H]4C(C)=C5CC(=O)OC(C)(C)C5=CC[C@@]41C)[C@@H]32	28973463	XNTNCSKBTFROEZ-YAVZHVFSSA-N	472.534	3.037	0	1	JGAF	
CC(C)NC[C@H](O)COc1ccc(C2=Cc3ccc(OC[C@H](O)CNC(C)C)cc3OC2)cc1	95601202	CCWILEJQTIZJRW-BJKOFHAPSA-N	470.610	3.095	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1cccnc1)[C@H](C)CO2	95680467	CIYPIQZDUFYQDU-XLNZFTOWSA-N	496.608	3.467	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)c1cccnc1	95699673	CBQGBXGYJCZTAO-BSRJHKFKSA-N	464.566	3.036	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccccc3)ccc2O[C@H]1CN(C)C	95821860	VPMPLFBICILMPX-BSRJHKFKSA-N	454.571	3.041	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cccs4)cc3C(=O)N2C)O1	95892540	AADYUHWQMPUAHI-HQRMLTQVSA-N	471.579	3.297	0	1	JGAF	
COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1	96273492	ARTSOPNFUGOZHC-HHHXNRCGSA-N	474.513	3.481	0	1	JGAF	
COc1ccc2c(c1)CCN1C(=O)[C@@H]3CCC[C@@H]([C@H]21)N3S(=O)(=O)Nc1cc(F)c(F)cc1F	100406220	MGHRYTFHGHZSPC-ACRUOGEOSA-N	481.496	3.132	0	1	JGAF	
COc1cc([C@@H]2[C@H](C(=O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN(C)C)ccc1O	110690796	TYGIQOSQHHWZBJ-DNQXCXABSA-N	482.577	3.257	0	1	JGAF	
CN(C)C(=O)c1cc2cc(Nc3nccc(-c4cc(O[C@H]5CCC(=O)NC5)ccn4)n3)ccc2[nH]1	144290687	PUJHWARXNLBHTF-SFHVURJKSA-N	471.521	3.123	0	1	JGAF	
COc1cc2ncnc(-n3nc(Nc4ccc(C5CCN(C)CC5)cc4)nc3N)c2cc1OC	144545852	WUUMPUXBJDJUOV-UHFFFAOYSA-N	460.542	3.363	0	1	JGAF	
COC(=O)[C@H]1[C@H](c2ccc([Sn](C)(C)C)cc2)C[C@H]2CC[C@H]1N2CCF	169983049	ANIZYAWAGHCIBL-OEPILOTPSA-N	454.174	3.311	0	1	JGAF	
CC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(C(=O)NCC(N)=O)c(F)c1)C2	209666222	OEGTTWMTCDOIJE-UHFFFAOYSA-N	463.550	3.237	0	1	JGAF	
C[C@@H]1C[C@H]2O[C@@H]2C=CC=C/C(=N\OCC(=O)N2CCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1	299808486	VFJDDMTXWXGHIM-UUEPKQLESA-N	490.940	3.118	0	1	JGAF	
CCOC(=O)C1=C(C)N[C@H](OC)N(CC(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1	299810928	WRTFCJVEHCGEBT-ZCYQVOJMSA-N	454.523	3.300	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)c(OC)c1OC	299881027	NGCKRNPGMARIMB-VFSLUADLSA-N	454.523	3.224	0	1	JGAF	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cccc(S(N)(=O)=O)c3[nH]2)c1	587048421	IFXGYSWUFMNOOE-UHFFFAOYSA-N	463.947	3.174	0	1	JGAF	
Cc1nn(CC(=O)OC(C)C)c(C)c1[C@H]1N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21	962624304	BJHLUFNEZHZVTG-LPHOPBHVSA-N	455.433	3.038	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]12CCC(=O)N1CCc3cccc2c31	963146161	PYXIKECYGVVJKA-HJPURHCSSA-N	455.536	3.316	0	1	JGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@@](c3ccc(C4OCCO4)s3)(C3CCCCCC3)N2C(=O)[C@@H]2CCCN12	963220121	LMAYXKQXWKQVRA-DGUDUIIESA-N	496.633	3.489	0	1	JGAF	
COc1cccc([C@]2(c3cccc(CN4CCOCC4)c3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1	963472260	POYUDXPRNXTGGX-SVEHJYQDSA-N	488.584	3.432	0	1	JGAF	
COc1ccc(Cn2cc(CNC(=O)c3cn4c(n3)sc3cc(C)ccc34)nn2)cc1OC	1772615968	IHQUHJFREVOJKY-UHFFFAOYSA-N	462.535	3.444	0	1	JGAF	
COc1ccc2c(c1)/C(=C/C(=O)NCc1ccc(C(=O)Nc3ccc(F)cc3N)cc1)NC2=O	1857543880	YPSGIJIWXCMWLZ-UUYOSTAYSA-N	460.465	3.070	0	1	JGAF	
COC(=O)Nc1ccc2c(c1)CC[C@]21NC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)C1=O	1857759189	UXSFHLRLCGUJTG-SOKVYYICSA-N	490.560	3.386	0	1	JGAF	
C[C@@H]1N[C@H](C2CCC(CCCCC[C@@](O)(CNC3(C)CCNCC3)CC(=O)O)CC2)CC[C@@H]1O	2356292230	FMVGSTVBULMVOF-PUZAHTMTSA-N	481.722	3.182	0	1	JGAF	
C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@@H]4[C@H](CC[C@]3(C)[C@H](O)[C@@H]2[C@H]1O)C(C)(C)[C@H]4OC(=O)C=Cc1ccccc1	2356711487	AJMBKJHYKRJOBP-BCFXFTMKSA-N	482.617	3.382	0	1	JGAF	
CCC[C@@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCn2cc3c(c2=CCC(C)C)=CC=N3)c1	2356843669	NOCXXSHXRYXDGR-FYYLOGMGSA-N	482.621	3.357	0	1	JGAF	
CN(C)CCNC(=O)CC[C@]12CC[C@](C)(O)C[C@@H]1C(C)(C)C[C@H]2NC(=O)Cc1cccs1	2356844513	NVZDYGTZEJSYLO-QIHUWEDASA-N	463.688	3.201	0	1	JGAF	
COc1ccc(Cn2cc(CN3[C@H](C)COc4cc(Br)ccc4S3(=O)=O)nn2)cc1	96020710	CVBHGXHCGHJCBW-CQSZACIVSA-N	493.383	3.069	0	3	JGAF	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(C2CCN(Cc4ccccc4)CC2)C(=O)[C@@]31C	2100456	HAHCJCWHECKHRL-MUUNZHRXSA-N	472.589	3.283	0	1	JGAF	biogenic
CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1	4154532	GVRQNRIJASSYRI-BKULYWANSA-N	465.550	3.361	0	1	JGAF	
CCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1(NC(=O)[C@H](SC(C)=O)C(C)C)CCCC1	26849912	VJKXGJXCNBVCMG-LEWJYISDSA-N	492.638	3.106	0	1	JGAF	
CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@@H]1CCCN1)OC(=O)CCCCC	27408188	OYABDMGSEYEQDF-ZWKOTPCHSA-N	451.497	3.488	0	1	JGAF	
CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(C)cc(C)c1c2C[n+]1ccccc1	29127271	WTRLKFVNUQQHCF-LJAQVGFWSA-N	482.560	3.422	0	1	JGAF	
COc1cc(OC)c(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)c(OC)c1	29315661	IDQOYZMMNHQNRT-UHFFFAOYSA-N	486.609	3.221	0	1	JGAF	
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(CCN(C)C)[C@@H](C)C(N)=O	34800022	AYNCWLOKRFSIND-AWEZNQCLSA-N	474.968	3.412	0	1	JGAF	
O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)c3ccccc3)CC2)cnn1-c1ccccc1	66073858	UTOCOKFXNJUQML-UHFFFAOYSA-N	480.590	3.065	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(CNc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1	71318313	ZLEVVZJCRQACCT-UHFFFAOYSA-N	486.598	3.278	0	1	JGAF	
CN(C)CCOCCOC(=O)c1ccc(CNC(=O)c2csc(-c3ccccc3)n2)cc1	82069846	HYJVZKCPYRHYSG-UHFFFAOYSA-N	453.564	3.475	0	1	JGAF	
COc1cccc(CCNc2nc(N3CCC(C(N)=O)CC3)nc3cc(OC)c(OC)cc23)c1	82128587	ZYRSZISDPFMANH-UHFFFAOYSA-N	465.554	3.012	0	1	JGAF	
Cc1cccc2c1NC(=O)[C@H](C)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O	82235948	BOIZXHTUOYZPJL-KAGYGMCKSA-N	486.657	3.057	0	1	JGAF	
C[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N2CCN(C)CC2)cc1)c1ccccc1	95590626	DHKXCYWHGBOKQY-LDVROUIZSA-N	486.660	3.491	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCCC1)CC31CN(C(=O)c2ccncc2)C1	95666247	VHBFVLGAKYPAII-QFIPXVFZSA-N	474.561	3.031	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95730783	RIYOKFYBASFFQM-YYXFMYSKSA-N	467.566	3.196	0	1	JGAF	
CC(=O)N1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N[C@H](C)c1ccccc1	95881469	GHJDVSDORYSUSR-OPISNSTKSA-N	475.589	3.193	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21	95892234	DSUXFTNGLXCNNP-ADLFWFRXSA-N	458.898	3.448	0	1	JGAF	
O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCCC2)CC1	96284369	YEDGTWCJNTXURV-UHFFFAOYSA-N	452.643	3.478	0	1	JGAF	
O=c1c(NC[C@@H](O)CO)nc2ccccc2n1[C@H]1C[C@@H]2CC[C@H](C1)N2C1CCCCCCC1	114708799	BKBGBNKHUNQUQH-CIAFKFPVSA-N	454.615	3.442	0	1	JGAF	
CCn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2N)c1N1CC[C@H](F)[C@H](N)CC1	169699423	CSEBLHHJGQRNEA-LSDHHAIUSA-N	461.542	3.266	0	1	JGAF	
Cc1cc(OC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)ccc1CN1CC2(CCOC2)C1	169701425	FMNDCDNBXCVEBC-UHFFFAOYSA-N	460.534	3.171	0	1	JGAF	
Cc1ccc(N2CC(=O)[C@@H](C(=O)Nc3ccc(OCCCCCCCn4cnnn4)cc3)C2=O)cc1	169717309	SLTJJXZBCKEMJD-DEOSSOPVSA-N	490.564	3.182	0	1	JGAF	
Cn1cc(-c2cc3c(-c4ccc(Br)c(N5CCC[C@H](O)C5)n4)n[nH]c3cn2)cn1	205244868	FPAAQGFYCYLQTR-ZDUSSCGKSA-N	454.332	3.144	0	1	JGAF	
CC1(C)CC(=O)N(CC(=O)N[C@H]2CC[C@H](CNS(=O)(=O)C3CC3)CC2)c2ccccc2S1	261083080	CAFNXYFWAJEYHZ-QAQDUYKDSA-N	479.668	3.051	0	1	JGAF	
CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(O[C@H]3CC[C@H](N)CC3)nc12	261192775	ZUBSRRZQLYNLKF-SAABIXHNSA-N	472.615	3.495	0	1	JGAF	
CCN(CC)CCCn1c(=O)c(=Cc2ccc(F)c(F)c2)s/c1=C1\C(=O)Nc2cc(F)ccc21	299809217	IWWZZXVLOIYKJK-KMDAOWGYSA-N	487.547	3.039	0	1	JGAF	
CC(=O)Nc1ccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c23)cc1	473126347	SDZLFSIWZOBQPJ-UHFFFAOYSA-N	469.545	3.433	0	1	JGAF	
CC(C)(C)c1ccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2n1	586936874	OKLNQUCGRGMDOD-INIZCTEOSA-N	485.031	3.363	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587607184	GMTHVHPTLBSUNU-PXDATVDWSA-N	462.410	3.110	0	1	JGAF	
COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2c(O)nc(S)nc2[nH]1	587787086	KGCOLFRITFCUTO-UHFFFAOYSA-N	470.463	3.321	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C\C(=O)O)(c2ccc3c(c2)NC(=O)CO3)N1	587799766	XYTPVECSXSVTOP-VQUIDFTHSA-N	461.287	3.338	0	1	JGAF	
O=C(NCc1ccccc1)[C@@H](Cc1ccc2c(c1)OCO2)[C@@H](CO)Cc1ccc2c(c1)OCO2	653721740	KDDMXTUBEWQLCF-YADHBBJMSA-N	461.514	3.470	0	1	JGAF	
COc1ccc2cc(F)nc(N3CCN(C[C@H](O)CNc4cc(=O)oc5ccc(F)cc45)CC3)c2c1	1857608246	YRWGIADUYLSRMK-GOSISDBHSA-N	496.514	3.223	0	1	JGAF	
COCCNC(=O)C[C@@H]1c2nc(-c3ccsc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO	2356690854	NIYHRAPFQKDWGG-IPEZAISWSA-N	464.653	3.440	0	1	JGAF	
CC(C)C[C@@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N	6135008	MHDBSMKFGUSALO-HNNXBMFYSA-N	463.629	3.002	0	3	JGAF	
O=C1c2ccccc2[C@@H](c2nnnn2-c2ccc3c(c2)OCCO3)N1CCc1ccccc1F	95600065	HUYCPKHOGKGHME-QHCPKHFHSA-N	457.465	3.361	0	3	JGAF	
CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1	791569	OBPVDQBXEWUCQY-AKFKNWHVSA-N	482.625	3.097	0	1	JGAF	
CCOC(=O)[C@@H]1CCCN(C(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3c2c2ccccc2n3C)C1	8595522	LHKVEZLTEUYKOF-QGZVFWFLSA-N	488.544	3.301	0	1	JGAF	
Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2CCCO)OCO3)c1Cl	13815823	MMTIZYVOCQLCBI-UHFFFAOYSA-N	499.954	3.405	0	1	JGAF	
O=C(O)CC[C@H](NC(=O)c1cnc2ccccc2c1)C(=O)NN1CCC2(CCCCC2)CC1	27203123	LUVMNBBLMSRSRW-NRFANRHFSA-N	452.555	3.276	0	1	JGAF	
O=C1[C@H]2[C@H]3C=C[C@H](CCCC3)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1	34224145	LTHUIJKIRBJVAY-MTIDIVMFSA-N	458.006	3.010	0	1	JGAF	
Cc1nc2c(=O)n(Cc3ccccc3)nc(CN3CCN(C)CC3)c2c2cc(-c3ccccc3)nn12	36476806	DMGXATVYJKAVLP-UHFFFAOYSA-N	479.588	3.210	0	1	JGAF	
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(=O)c1cc(OC)c(OC)c(OC)c1	73222362	WASBTDRFRYYYRL-UHFFFAOYSA-N	491.884	3.434	0	1	JGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4ccoc4)C3)nc(NCc3ccco3)c2cc1OC	82119060	HEBGIZDAEULXIU-INIZCTEOSA-N	463.494	3.454	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCc3ccccc3F)CC[C@H]21	95666352	ZXWNELSBOUURIZ-ZFJSRUIDSA-N	495.551	3.261	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCc1ccccc1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95687200	LFNIRAIRWDCZQU-IPVFLDMMSA-N	497.636	3.320	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCC(F)(F)F)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95691810	KMNKNOWYKUKVAH-QINHECLXSA-N	489.535	3.030	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCC2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O	95701253	OORKZMYQCAZRNE-IEGUWTFLSA-N	476.639	3.281	0	1	JGAF	
Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1ccncc1)O2	95708947	ITUSFDYBSKXPKS-RLSLOFABSA-N	488.588	3.444	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95711635	ZSALIRKJXPROPQ-NEGLHNAESA-N	459.612	3.015	0	1	JGAF	
C/C=C(/C)C(=O)O[C@@H]1[C@@H]2O[C@@]2(C)CC[C@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@](C)(OC(=O)/C(C)=C\C)[C@H]12	95914887	XYXAYBUVLPKFTC-FUJYRKGDSA-N	462.539	3.173	0	1	JGAF	biogenic,in-vitro
Nc1ccc(-c2cccc(-c3cnc(N)c(C(=O)NC4[C@@H]5CC6C[C@@H]4CC(O)(C6)C5)n3)c2)cn1	101503474	BJLJIOLMRXSKSB-LRHYUNGLSA-N	456.550	3.039	0	1	JGAF	
CO[C@H]1/C=C/CC/C=C\C(=O)O[C@@H](/C(C)=C/[C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O	169356827	TYTDEHCAAKKYOG-JESUGBTKSA-N	489.609	3.191	0	1	JGAF	
O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)o2)o1	169698185	DZTLTBFMHGSANB-UHFFFAOYSA-N	460.494	3.380	0	1	JGAF	
CC(=O)NCCNc1ncc(C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1	299880663	MQPVARYKOKOKJV-DETPAEQWSA-N	480.569	3.400	0	1	JGAF	
CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(C(=O)OC)ccnc4[nH]2)cn3C2CC2)CC1	587173110	VTWYRSOSTROYIV-UHFFFAOYSA-N	490.539	3.342	0	1	JGAF	
CN[C@@H](c1cccnc1)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	587222959	MMWVMEFMZXNZMK-SFHVURJKSA-N	480.511	3.190	0	1	JGAF	
COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1	587392854	DXDFGFFEPGRKHH-DMPWYTOCSA-N	454.523	3.307	0	1	JGAF	
CCOc1cc([C@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc(Cl)c1O[C@@H](C)C(=O)OC	963513297	ZZSHIEJYOXXECV-SLSDUTBNSA-N	463.914	3.381	0	1	JGAF	
CCO[P@@]1(=O)NC(C2=C(O)[C@H](C)N(CCC(C)(C)C)C2=O)=Nc2ccc(NS(C)(=O)=O)cc21	1772586017	KQVJZKBOEIOMMD-PXTGODKCSA-N	498.542	3.025	0	1	JGAF	
O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1	2356331740	OMYTUFZJJPYQTL-OTPAQWSUSA-N	451.590	3.480	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCO	2356574898	SEXSSDIJHDAZJS-HRFSGMKKSA-N	496.512	3.318	0	1	JGAF	
CC=C(CCO)C(=O)O[C@]1(C)CCC[C@H](C2=CCNC(N)=C2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356821459	GBCHIOBNQJBYDC-FQNJNTOFSA-N	492.572	3.227	0	1	JGAF	
COc1ccc2c(c1)CCc1cc(C(=O)N3CCN(c4ccc(N5CCOCC5)nn4)CC3)sc1-2	6577964	ZXBKXTZTKZJRCT-UHFFFAOYSA-N	491.617	3.111	0	3	JGAF	
CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)C1	788478	UPBVCVMGGLFQOR-NJYVYQBISA-N	483.565	3.205	0	1	JGAF	
COc1ccc(OC)c(CCNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)c1	788533	HHMGASFDAWADIC-PKTZIBPZSA-N	478.545	3.456	0	1	JGAF	
CCOC(=O)N[C@@H](CC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)c1ccc(N)cc1	13863959	BZGUOMKUCDROKD-NRFANRHFSA-N	464.570	3.438	0	1	JGAF	
CCC[C@@]1(C(=O)OC)N[C@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	19501978	PVKNRVDUDLZVDG-IILZIBOQSA-N	494.544	3.068	0	1	JGAF	
CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccc1	27099775	QFMKANIDVYDNPI-FGZHOGPDSA-N	467.566	3.108	0	1	JGAF	
CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(C)CCCc2ccc(F)cc2)cc(-c2nnnn2C)c1	29039065	HNZBBDVTXTVMDD-HXOBKFHXSA-N	483.592	3.014	0	1	JGAF	
COc1ccc(C(=O)NC2CC2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1	38943871	MVACDKPCOURBQW-FQEVSTJZSA-N	486.996	3.450	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1	82213933	YREALEITZAGGCD-OABOAZMTSA-N	466.578	3.386	0	1	JGAF	
COC(=O)c1ccc(CN2CC(=O)N3[C@H](CO)[C@H](c4ccc(-c5ccccc5F)cc4)[C@H]3C2)cc1	95798079	WMHJETGCEBHJCT-RGSZASNESA-N	474.532	3.450	0	1	JGAF	
COc1ccc(NC(=O)N[C@H]2CC[C@H](CCn3cc(-c4ccccc4)nn3)O[C@@H]2CO)cc1	95905221	UUZPIDYGQWUWPP-FUPPJEDESA-N	451.527	3.074	0	1	JGAF	
O=C(Nc1ccc2c(c1)C(c1nc3cc(CN4CCOCC4)ccc3[nH]1)=NC2)[C@H]1CC1(F)F	96174709	HRPRDYCAYAGNOB-GOSISDBHSA-N	451.477	3.340	0	1	JGAF	
CC(=O)NS(=O)(=O)[C@@]12CC3C[C@@H](C1)[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@H](C3)C2	101102658	QPXZHAPJUUJCHB-UUFLZOHTSA-N	469.003	3.027	0	1	JGAF	
O=C(COC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1	101643390	JMKBYCXKJJPTSS-KURKYZTESA-N	461.584	3.245	0	1	JGAF	
COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc([Sn](C)(C)C)cc1)N2CCF	169983046	ANIZYAWAGHCIBL-WVHYQGDPSA-N	454.174	3.311	0	1	JGAF	
CC[Si](CC)(c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1)c1ccc(OC[C@H](O)CO)c(C)c1	170184505	ZKTRDVDQKZGLSJ-QFQXNSOFSA-N	474.714	3.424	0	1	JGAF	
CN1CC[C@@H](n2cc(Nc3ncc(Cl)c(CCc4ccccc4C4(C(N)=O)CC4)n3)cn2)C1	211091956	IZRLUPFLGZEWCW-GOSISDBHSA-N	465.989	3.249	0	1	JGAF	
COC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CC(OC)OC	253637096	CNNOGXRSIJEFTP-YFHUEUNASA-N	459.324	3.020	0	1	JGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)CNc2ccc3[nH]ccc3c2)cc1OC	299830354	MSNZBVWSOKXMCH-IBGZPJMESA-N	461.584	3.305	0	1	JGAF	
COC(=O)c1cc(Cl)c2[nH]c(-c3cc(S(=O)(=O)NC[C@@H]4CCCO4)ccc3C)nc2c1	586946932	WGKKXZDKBPWIPO-AWEZNQCLSA-N	463.943	3.436	0	1	JGAF	
O=C(O)[C@@H]1[C@@H](c2nc3c(O)nc(O)nc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl	587010350	JIGSMUBPWHYEPT-OPZHNPPLSA-N	494.933	3.394	0	1	JGAF	
CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@]12c1c(ccc(OC)c1OC)C[C@@H](C)N2C	962642485	VSKPGJQAPSLJLP-VLVQHTJOSA-N	458.580	3.059	0	1	JGAF	
C[C@@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccc(OC(F)(F)F)cc2)no1	1772572316	VFQOXIRRHLWYFA-GYSYKLTISA-N	480.403	3.304	0	1	JGAF	
Cc1cnc(Nc2ccc3c(c2)c(C(=O)C2CC2)cn3C)nc1-n1cc(CN2C[C@H](O)CO2)c(C)n1	1772587751	UILWLKMAKNGENX-FQEVSTJZSA-N	487.564	3.215	0	1	JGAF	
CN[C@@H](C)C(=O)Nc1cc(-c2cccc3cnn(C)c23)cc(NC(=O)c2ccc(Cl)cn2)n1	1772624808	SSODRYBFZXXIMO-ZDUSSCGKSA-N	463.929	3.482	0	1	JGAF	
COC[C@H](C)n1c(-c2cn3c(C)nnc3c(NC(C)C)n2)nc2ccc([C@H]3CN(C)CCO3)cc21	1772647694	CXONKJJMKHHKQE-KSFYIVLOSA-N	478.601	3.480	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1CC(=O)N1CCOc2ccccc21	1857542989	LWGKMGJGKOZIKL-UHFFFAOYSA-N	455.518	3.298	0	1	JGAF	
COc1ncc(-c2cc(CCCN3C[C@H](C)O[C@H](C)C3)c3c(c2)COC3)cc1NS(C)(=O)=O	1857558028	STEAIIFDOKDEOW-CALCHBBNSA-N	475.611	3.201	0	1	JGAF	
Cc1cn(Cc2cn([C@H]3C[C@H]4[C@@H]5CC[C@H]6CC(=O)CC[C@]6(C)[C@H]5CC[C@]4(C)C3=O)nn2)c(=O)nc1O	1857579409	VWOCBBOUCLPZQD-BQHJNJSTSA-N	493.608	3.229	0	1	JGAF	
C[C@@]1(c2ccc(NS(=O)(=O)c3ccccc3)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O	1857592633	POLZCYZUTQTPRN-DEOSSOPVSA-N	499.495	3.416	0	1	JGAF	
C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12)c1ccn(C)n1	1857758222	NSDWZZRMTJCJBX-INIZCTEOSA-N	474.569	3.028	0	1	JGAF	
CC(C)C=CC(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C	2356511837	JATPORNSZHDYDX-OEMFJLHTSA-N	455.599	3.418	0	1	JGAF	
CCOC(=O)C1=CC(=CCn2ccnc2)c2c(cc3c(c2OC)[C@@H]2C=CC[C@@](C)(O)[C@H]2O3)O1	2356738803	BOGFXRPHPGLQOJ-GVHPLLPZSA-N	450.491	3.370	0	1	JGAF	
COc1ccc(OC)c(Nc2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)c1	33363007	OZCDRGAPQAFKIS-UHFFFAOYSA-N	450.539	3.448	0	3	JGAF	
C[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1	768380	JTGYPPQIRIXXRV-XRODADMRSA-N	458.562	3.414	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@H]2C(=O)NCCN2CCOCC2)cc1	769436	HIUODCRVGLIZSG-GMAHTHKFSA-N	474.964	3.085	0	1	JGAF	
C[C@@H]1CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@@]12C(=O)N4	3805501	BURSJVCDMSDLOC-FFCVMALESA-N	463.578	3.339	0	1	JGAF	biogenic
COc1cccc(Cn2c(=O)c(-c3cn(C)c4ccccc34)nc3cnc(N4CCOCC4)nc32)c1	4239059	UXDCDIKWQZCOBV-UHFFFAOYSA-N	482.544	3.239	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@@H](C)CN(C)C	4296684	RKJWMVULXSMRBD-IGUJJWBZSA-N	455.555	3.261	0	1	JGAF	
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	8860458	YEESKJGWJFYOOK-ITRMZWSLSA-N	496.670	3.427	0	1	JGAF	endogenous,in-man
COC(=O)/C(=C/Cn1c(-c2ccccc2)ncc(NC(=O)OCc2ccccc2)c1=O)COC(C)=O	27105132	KRDBJCISAUXTLS-FYJGNVAPSA-N	491.500	3.322	0	1	JGAF	
CCn1c(=O)/c(=C2\Sc3cc(C(F)(F)F)ccc3N2C)s/c1=C\c1cccc[n+]1CC	28095419	NHYGQKWTBXQONW-XUTLUUPISA-N	464.558	3.393	0	1	JGAF	
CC[C@](O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)[C@@](O)(CC)c3ccccc3)[C@@H]12)c1ccccc1	29327560	BORFDJJPVYFHPC-XSRCTALUSA-N	479.573	3.051	0	1	JGAF	
O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1cccs1	38842078	NNENMJSILGMMQS-UHFFFAOYSA-N	455.511	3.240	0	1	JGAF	
COc1cc(/C=C2\N=C(NCCO)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1	58583476	IUKNHXHAYIPWCO-WCEBZYJUSA-N	463.513	3.211	0	1	JGAF	
O=C(O)COc1nc2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2s1	59069697	NXLAQFZWXQNOCF-UHFFFAOYSA-N	483.319	3.499	0	1	JGAF	
CC[C@@H]1O[C@H]2Oc3c(C)c(O)c(C)c4c3[C@H](C[C@H](c3ccc(OC)cc3)O4)O[C@@H]2[C@@H](O)[C@H]1O	59727693	QCXFDMQUKXARQH-BIVGNBGLSA-N	458.507	3.217	0	1	JGAF	
CCOc1ccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1	68247087	VIPPQTHWLREBCT-QGZVFWFLSA-N	466.586	3.081	0	1	JGAF	
CC(C)OC(=O)N1CCC(Oc2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)noc23)CC1	71319450	HUDHXIUFUNEPFV-UHFFFAOYSA-N	460.512	3.077	0	1	JGAF	
COCCN(C)Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1	71329207	HDNOSZLMFBIFFW-SJORKVTESA-N	455.477	3.472	0	1	JGAF	
CNC(=S)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21	82171870	REGBLAQNNCRIPZ-NRFANRHFSA-N	476.687	3.347	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1	82198642	SMZWDOXNUXEBRZ-ZRBLBEILSA-N	492.657	3.336	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(Cl)cc2)O1)NCc1cccc(F)c1	95603463	KQYUNFJNSHJWKC-NEWJYFPISA-N	476.976	3.295	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)[C@@H]1CCCN1C	95678935	PIMBJQHAALXIRA-VFOOCMBXSA-N	493.648	3.264	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CCC(F)(F)F)[C@H](C)CO2	95687324	AKBYTIUDSKOAFY-JXXFODFXSA-N	489.535	3.030	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)O3)cc1	95862113	SUNAOXUOVNSLFK-QZTZHPFYSA-N	484.597	3.050	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CCN(C(=O)NC(C)C)CC1	95865811	XJFLHOXJKFUEGQ-OAQYLSRUSA-N	485.629	3.106	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1	95901156	KUKNCGQWKNNNLJ-WFHOOFKDSA-N	493.604	3.494	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)NCCc1ccccc1	95901825	ZFEMWODPVTXMHX-JZEPBHRJSA-N	487.556	3.077	0	1	JGAF	
CCn1cc(C(=O)Nc2ccc(Cl)cn2)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21	96905714	CINCXEUNIJURBV-LBPRGKRZSA-N	461.900	3.398	0	1	JGAF	
COc1ccccc1-c1ccc([C@H]2[C@H]3CN(S(=O)(=O)c4ccccc4OC)C[C@@H]2N3)cc1	100101663	DNLWAWWZGIRPFF-ZZYHAFTGSA-N	450.560	3.499	0	1	JGAF	
COc1ccc2c(c1)CCN1C(=O)[C@@H]3CCC[C@@H]([C@@H]21)N3S(=O)(=O)Nc1cc(F)c(F)cc1F	100406222	MGHRYTFHGHZSPC-PCCBWWKXSA-N	481.496	3.132	0	1	JGAF	
CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1	104584727	OBPVDQBXEWUCQY-AOHZBQACSA-N	482.625	3.097	0	1	JGAF	
CN(c1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1)C1CCOCC1	113090039	SEVVMHUCSOSMAN-XMMPIXPASA-N	479.556	3.175	0	1	JGAF	
Cc1cc(C)n(-c2ccc(S(=O)(=O)n3ccc(C(=O)NCc4c(C)cc(N)nc4C)c3)cc2)n1	114079454	OHBJDBJVZSAGFU-UHFFFAOYSA-N	478.578	3.052	0	1	JGAF	
COC(=O)C[C@H]1C(C)(C)[C@]2(O)O[C@@]34C[C@@H]2C(=O)[C@@]1(C)[C@@H]3CC[C@]1(C)C4=CC(=O)O[C@@H]1c1ccoc1	169308838	URGZBBCARSDFSL-BBVVABFDSA-N	484.545	3.492	0	1	JGAF	
C[C@H]([C@@H](O)CC[C@@H](C)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	169621712	MDFNVHMQCZHMCN-YOGJZDTOSA-N	466.659	3.446	0	1	JGAF	
COc1cc([C@@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O	169687286	WHELBDIVNQHAAJ-JKSUJKDBSA-N	475.251	3.209	0	1	JGAF	
N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/COc3ccccc3C(=O)N2)CC1	205108764	DAGMBGOOMHAGIF-RTLBZRNLSA-N	451.910	3.181	0	1	JGAF	
Cc1cn(-c2ccc3n(c2=O)CCN([C@@H]2CC[C@H]2Oc2cccc(C(F)(F)F)c2)C3=O)cn1	221528206	SWDMYLVNEHQMCC-YLJYHZDGSA-N	458.440	3.427	0	1	JGAF	
COc1ccc(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1	586956584	DMAPNZQTCIZYAM-UHFFFAOYSA-N	455.458	3.202	0	1	JGAF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(F)cc(C(=O)O)c5[nH]4)nc3n2)cn1	587128957	VJFZPYDIJHEWGJ-UHFFFAOYSA-N	470.415	3.444	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c12	587168437	WBZDMHJRTNIZBV-UHFFFAOYSA-N	480.568	3.482	0	1	JGAF	
O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@H](c3cc4cc5c(cc4nc3O)OCCO5)N12	962667391	NRHCZGGGASTAJK-BKMJKUGQSA-N	457.486	3.448	0	1	JGAF	
Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@]3(C2)N[C@H](C(=O)O)Cc2cccc(F)c23)cc1	962896210	LDLUJHSBVIAWEJ-OZXSUGGESA-N	480.561	3.224	0	1	JGAF	
COc1ccc([C@@H]2C(=O)Oc3cc(OC)ccc3[C@@]23NCCc2ccc(C(=O)N(C)C)cc23)cc1	962922793	HQUBSMYHSMXYAL-NAKRPHOHSA-N	472.541	3.498	0	1	JGAF	
CC/C(C)=C/C(=O)O[C@H]1C(=O)[C@@H](O)[C@@]2(C)CC[C@H](O2)C(C)(C)C=C[C@H](C)C(=O)[C@H](O)C[C@H]1C	1857627360	QYBXOOVCAISOJS-VCUQFLFBSA-N	464.599	3.311	0	1	JGAF	
CS(=O)(=O)c1ccc(-n2cc(/C=C/C(=O)NCc3cccnc3)c(-c3cccnc3)n2)cc1	1857652625	JMLRFDROTWIUCA-IZZDOVSWSA-N	459.531	3.062	0	1	JGAF	
Cc1cn(-c2ccc3n(c2=O)CCN(C[C@H]2CCOc4ccc(C(F)(F)F)cc42)C3=O)cn1	1857764100	HKMOYZZSTRLKOV-OAHLLOKOSA-N	458.440	3.383	0	1	JGAF	
Cn1cc(CN2C(=S)N(c3ccc(Cl)cc3)[C@@H]3[C@H]4C[C@H](O)[C@@H](OC4=O)[C@@H]32)c2ccccc21	2356308078	OWHUFXWVLYAXMM-SGCGGLILSA-N	467.978	3.482	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@]2(C)CC[C@@](O)(C(C)C)[C@@H]12	2356498272	PJIWESAKWGDUTH-UJJGKMETSA-N	452.588	3.061	0	1	JGAF	
CC1=CC(=C[C@H](C)[C@]23OC(=O)C[C@]2(C)[C@@H]2C[C@]4(O)C[C@@H]5C(=O)OC(C)(C)[C@@H]5CC[C@H]4[C@H]2O3)OC1=O	2356547034	WPNZMJDTCMVTEH-MJUMGFRVSA-N	486.561	3.177	0	1	JGAF	
CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@]12C	15936690	QKXMAFKCNIHPLU-QHYAIYAISA-N	454.454	3.304	0	3	JGAF	
CCCCn1nnnc1[C@H](c1cccs1)N1CCC2(CC1)C(=O)NCN2c1ccccc1	72141246	GRWGRMGCDYJKCU-FQEVSTJZSA-N	451.600	3.053	0	3	JGAF	
Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)/C=C/c5ccccc5)CC4)c(F)c3)C(=O)O2)nn1	43074204	PBLIXBLPFZDQKY-FNNXTJRKSA-N	490.539	3.113	0	1	JGAF	
O=C(O)C[C@@H](NC(=O)CCCNC(=O)c1cccc(-c2ccc(Cl)c(Cl)c2)c1)C(=O)O	45169075	IYNPMEGGYAIRCL-QGZVFWFLSA-N	467.305	3.215	0	1	JGAF	
COc1cc(CCCOC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)cc(OC)c1OC	66102446	XBIYZGKJCKMSQW-HXUWFJFHSA-N	477.579	3.432	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1	82198078	MPSMXZBJJOVWHM-PKTZIBPZSA-N	497.592	3.024	0	1	JGAF	
O=C(C[C@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95677266	JZSLTRUJUOZFGD-UBFVSLLYSA-N	459.546	3.345	0	1	JGAF	
Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1cncnc1)O2	95731840	XPLVEXAVWRQRFN-UMEGOILYSA-N	475.593	3.199	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(Cl)cc2)O1)NCc1cccc(F)c1	95886493	KQYUNFJNSHJWKC-XQUALCHDSA-N	476.976	3.295	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CC3)CC[C@H]21	95891895	HZZVVALZAORVCS-PWWKTKHKSA-N	491.588	3.165	0	1	JGAF	
CCC(=S)N1CCC(CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)CC1	139470273	KIXKASACPOTYGJ-PZJWPPBQSA-N	483.078	3.199	0	1	JGAF	
COc1ccnc([C@@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnn(C)c2)c1	205151690	CSDQFRNGMDCUPO-QHCPKHFHSA-N	491.527	3.016	0	1	JGAF	
CN1CCC(NC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1	222851886	MGKFBXGTJBPRSJ-MTQWCTHYSA-N	458.400	3.426	0	1	JGAF	
CCCn1c(=O)c2c(nc(-c3ccc(OCCN(C)c4ccccn4)cc3)n2CCC)n(C)c1=O	299826310	LOEFLJRRSSWHHU-UHFFFAOYSA-N	476.581	3.294	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(F)c(F)c(F)c4[nH]3)cccc12	586939081	ZTUKXEPKEQAINZ-OAHLLOKOSA-N	491.495	3.094	0	1	JGAF	
O=C(c1ccc2nc(-c3ccccc3OCc3cscn3)[nH]c2c1)N1CCN(CCO)CC1	587028981	CPKJHCQYNSJQQC-UHFFFAOYSA-N	463.563	3.016	0	1	JGAF	
CC(C)(C)OC(=O)NC1(c2nc3cc(I)cnc3[nH]2)CCC(=O)CC1	587233810	DLZNKNCQYQMWCA-UHFFFAOYSA-N	456.284	3.426	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(C(=O)NCCC(=O)O)Oc3ccccc32)N1	587756962	SUNPCASIARLCJF-YTEVENLXSA-N	475.314	3.233	0	1	JGAF	
Cc1nc2ccccn2c1[C@]1(CN2CCOCC2)c2cccc(Br)c2CCN1C	963281211	QLMPYWGCPRZBHA-QHCPKHFHSA-N	455.400	3.469	0	1	JGAF	
CC(C)(C)NC(=O)N1CCn2c(c(C(N)=O)c(-c3ccc(N4CCOCC4)cc3)c2C2CC2)C1	1772585053	SIEFTHXURGEFNH-UHFFFAOYSA-N	465.598	3.292	0	1	JGAF	
CCOCCOc1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O	1772611658	MQQKNRHAEQPIFY-UHFFFAOYSA-N	478.597	3.475	0	1	JGAF	
CCCC[C@H](NC(=O)C(=O)CCCCc1ccc(OC)cc1)C(=O)N[C@@H](C)C(=O)OC(C)(C)C	1772635928	NFSZYMBCQGGFRR-RXVVDRJESA-N	476.614	3.499	0	1	JGAF	
COc1cc(C(=O)N[C@H](c2nc(C(=O)NC3CCOCC3)cs2)C(C)C)cc(OC)c1OC	1772644300	IOGMSVZFNATPJU-IBGZPJMESA-N	477.583	3.205	0	1	JGAF	
O=C1CCCN1c1ccc(C2CCN(CCc3cnn(-c4nccc5c(O)ncnc45)c3)CC2)cc1	1857582710	OTYMAMBJVVRSCZ-UHFFFAOYSA-N	483.576	3.465	0	1	JGAF	
C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CC6(C5)CN(C5COC5)C6)cn4)ncc3F)c21	1857604506	QVISYMCZJFEAKJ-QGZVFWFLSA-N	490.587	3.426	0	1	JGAF	
C[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)CN2CCC(Oc3ccc(Cl)cc3)CC2)C1=O	1857653609	LIMXTEILSDCZAA-CYFREDJKSA-N	475.948	3.150	0	1	JGAF	
COC(=O)[C@@H]1C[C@@]23CCCN4CC[C@]5(c6ccc(OC)c(OC)c6N(C(=O)OC)[C@@]15CC2)[C@@H]43	2356605004	NQKHZSNXAUQSHC-HDPFMPEYSA-N	456.539	3.108	0	1	JGAF	
COc1ccc([C@]23Cc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@@H](C(=O)O)[C@H]3c2ccccc2)cc1	2356646380	ZXOGYLJOWVWJHM-OQSWBUQJSA-N	476.525	3.253	0	1	JGAF	
Cc1ccc(CNC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)o1	4035318	ZJSBTGFSUSSADM-UHFFFAOYSA-N	495.395	3.130	0	3	JGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](NCCc1ccccc1F)CC1(CCN(C(C)=O)CC1)O2	788111	KUECTOQYUYXPAB-RDGATRHJSA-N	497.611	3.363	0	1	JGAF	
O=C(NCc1ccccc1Br)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1	788307	QIZWAEALEORSKI-UGKGYDQZSA-N	495.377	3.355	0	1	JGAF	
CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCN1CCOCC1	4212447	LQHGERQERAJPBH-FCHUYYIVSA-N	477.602	3.175	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCCOCCO	4296825	YQUARKBRHPFOBP-CTNGQTDRSA-N	450.894	3.095	0	1	JGAF	
CC(C)C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C[C@@H]2[C@H]2Sc3[nH]c(=O)sc3[C@H](c3ccccc3)[C@H]12	13545481	IVPGAULDPUIBKM-YWHWXPCLSA-N	498.626	3.409	0	1	JGAF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(-c5cccs5)no4)CC3)c(F)c2)C(=O)O1	26637639	SVMFFMBPTWRIPQ-IBGZPJMESA-N	499.568	3.326	0	1	JGAF	
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1cccc(OCC(=O)OC)c1)C(C)C	26654301	OLMQMOJNMDACJI-VLSUOOLDSA-N	450.620	3.074	0	1	JGAF	
O=C(N[C@@H](C(=O)O)[C@H]1CC(c2ccc(OCCC3CCNCC3)cc2)=NO1)OCc1ccccc1	27656424	VFCMVBNMCTUTLZ-DNQXCXABSA-N	481.549	3.328	0	1	JGAF	
CN1CCc2nc(C(=O)N[C@@H]3CCC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1	28948625	LFQOOGATGPTOMY-HZPDHXFCSA-N	457.987	3.347	0	1	JGAF	
O=C(O[C@H]1CCOC1)N(Cc1ccccc1)CC(O)CN(Cc1ccccc1)C(=O)O[C@H]1CCOC1	29550116	XQYXWHRZKVRCGT-DQEYMECFSA-N	498.576	3.203	0	1	JGAF	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N(C)C3CCN(C)CC3)c3ccccc32)c(C)c1C	49037058	IWZLLIVKKQKUDI-OAQYLSRUSA-N	471.623	3.157	0	1	JGAF	
O=C(NCCO)[C@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1	72317668	ZHTTYLCDZHOSBW-QGZVFWFLSA-N	474.395	3.219	0	1	JGAF	
O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1	82196774	UQCYKSNTUOOTKB-SDHOMARFSA-N	476.573	3.232	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1ccncc1)[C@@H](C)CO2	95687311	GWCWPZHEBBSOFV-IUKKYPGJSA-N	482.581	3.077	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)NC[C@@H](C)[C@H](OC)CN(C)C3=O)cc1	95690121	WEWHHSRLSBIWPH-SEPYTNNBSA-N	455.555	3.041	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)c1ccc(F)cc1	95702443	KXUIKPLCDBFJBJ-QZTZHPFYSA-N	492.551	3.275	0	1	JGAF	
O=C(c1ccc2c(c1)OCO2)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2	95893403	JHPPSNYEAFBGES-YPCDYVTLSA-N	472.497	3.133	0	1	JGAF	
Cc1ccccc1CNn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21	101012496	JPWLYAOOCMKSOA-UHFFFAOYSA-N	460.515	3.320	0	1	JGAF	
CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1ccccc1OCC(N)=O	169695185	ANJIYUHEOKKGMR-YADHBBJMSA-N	475.501	3.094	0	1	JGAF	
CNC(=O)COc1ccccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1	169695190	MMORPGLUHGAUGV-DHIUTWEWSA-N	489.528	3.355	0	1	JGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(NCc4cccc(Cl)c4Cl)nc23)N1	205029206	BUFJNOPHCJQIAU-NSIKDUERSA-N	458.309	3.403	0	1	JGAF	
C[C@]1(c2nc(NC(=O)c3ncc(OCC(F)F)cc3Cl)ccc2F)N=C(N)OCC1(F)F	207564834	SYFKAGCUUZFBGJ-QGZVFWFLSA-N	479.793	3.361	0	1	JGAF	
CC(=O)O[C@@H]1C[C@]2(O)[C@H]3CC[C@H]4C[C@@H](OC=O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@@H]1C1=CC(=O)OC1	299808675	ZEEYZPOVXZIYAU-BZIQTOBUSA-N	460.567	3.327	0	1	JGAF	
O=C(c1ccsc1)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1	299835479	WOXGLEGINGIRHE-UHFFFAOYSA-N	464.572	3.235	0	1	JGAF	
O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCOc3cc(F)ccc3F)(CC1)CO2	299851649	HTSXYIBMQDGMEL-STEQJIOHSA-N	487.478	3.113	0	1	JGAF	
CC(=O)N1N=C(c2ccccc2)C[C@H]1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl	474609976	YLBJUQRSGWIVKE-IBGZPJMESA-N	457.943	3.179	0	1	JGAF	
CCOc1cc([C@H]2NCCc3c2c(C(C)C)nn3C)c(Br)cc1OCC(=O)OC	962920069	QQOZCXSJKSRMBV-OAQYLSRUSA-N	466.376	3.492	0	1	JGAF	
C[C@@H]1CC(=O)CC(C)(C)[C@]12c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1	963665110	GGIGZVSYGHFBRE-QGRCVPFSSA-N	464.562	3.021	0	1	JGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]12C(=O)c1cccc3cccc2c13	963704944	PNFXLXLBQWIMQK-SAGWHXFDSA-N	492.531	3.393	0	1	JGAF	
CC(=O)c1c(C)c2cnc(N[C@H]3C[C@H](O)CCN3c3cccnc3)nc2n(C2CCCC2)c1=O	1772590004	YRMZFPLNRCXCSY-TZIWHRDSSA-N	462.554	3.212	0	1	JGAF	
COc1cc(C(=O)N[C@@H](c2nc(C(=O)NCC3CCNCC3)cs2)C(C)C)cc(OC)c1OC	1772600021	FWYJKEFISPDFJI-HXUWFJFHSA-N	490.626	3.025	0	1	JGAF	
NC(=O)c1cc(Cl)c2c(Cl)c(I)n([C@@H]3CCC[C@@H](N)C3)c2n1	1772601219	MHYXMWPAQOHZQD-RNFRBKRXSA-N	453.111	3.489	0	1	JGAF	
Nc1c(C(=O)c2cc3cc(CN4CCOCC4)ccc3[nH]2)cnn1-c1cc(O)ccc1Cl	1772609946	IWBVZILESKBVJL-UHFFFAOYSA-N	451.914	3.358	0	1	JGAF	
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(C)=O)CC4)cn3)nc2n(C2CCCC2)c1=O	1772612440	CWNCDFOPNJBLHP-UHFFFAOYSA-N	489.580	3.225	0	1	JGAF	
ONC[C@H]1C[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O	1911579612	CRWSANGHPPOCOC-QEZVQXRLSA-N	456.970	3.385	0	1	JGAF	
CSCC(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)NC3CC3)[C@H](O)[C@@H]1[C@@H]2C	2356431233	IAVZUSMVEGDFAA-RWACLAFLSA-N	451.658	3.412	0	1	JGAF	
CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2ccc(SC(F)(F)F)cc2)C1	61903275	REHMJWHSLMXMNF-QGZVFWFLSA-N	452.520	3.397	0	3	JGAF	
Cc1ncc([C@@H](CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)cn1	3948004	LIFIBSDQAZPDID-HXUWFJFHSA-N	451.571	3.358	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1	4077274	BRGGMZKQGQFAKM-URVUXULASA-N	472.948	3.422	0	1	JGAF	
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NOCc1ccccc1)CC(C)C	13776856	IVFPKTAJBISJDW-YKSBVNFPSA-N	478.593	3.242	0	1	JGAF	
CS(=O)(=O)Oc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1	13804941	BTCWHENRPOMLOB-UHFFFAOYSA-N	486.638	3.156	0	1	JGAF	
N=C(N)c1ccc2[nH]c(-c3cc([C@H](CC(=O)O)C(=O)O)cc(-c4cc(F)ccc4O)c3O)nc2c1	14956756	DYRLXWPGPHQSRF-ZDUSSCGKSA-N	478.436	3.374	0	1	JGAF	
CSCC[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1cc(C)ccc1C	16042298	AHDHVEMTQQBJQG-HSALFYBXSA-N	468.623	3.354	0	1	JGAF	biogenic
CCN(CC)C(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1	26840065	BSOKXUINEVUBBK-VWLOTQADSA-N	484.641	3.302	0	1	JGAF	
CCCC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@H](O[C@@H](CC(C)=O)[C@@H]31)[C@](C)(CCC(=O)O)OC(=O)[C@@H]2C	40430152	BEFLHDZUKXCHNN-VINJBVCOSA-N	452.544	3.294	0	1	JGAF	
COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccc(OS(C)(=O)=O)cc2)CC1	40957048	NQNRCHXTCUMIPZ-UHFFFAOYSA-N	489.638	3.032	0	1	JGAF	in-vitro
CN(Cc1ccc(C2=NCCN2)cc1)C(=O)CCNC(=O)c1nc2ccccc2n1Cc1ccccc1	45495828	RTGZGGMIBCDDAZ-UHFFFAOYSA-N	494.599	3.213	0	1	JGAF	
C/C=C(\C)C(=O)OC[C@@]12[C@@H](O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)COC(C)=O	72112515	AMVXZRRATHTNNC-PIJHPVSDSA-N	492.609	3.247	0	1	JGAF	in-vitro
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(C)=O)[C@H](C)CO3)c1	95691417	LCEYSZSEEBOWFL-YYULODDRSA-N	497.592	3.300	0	1	JGAF	
CCC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)NCc3ccc(Oc4ccccc4)cc3)CC[C@H]21	95886930	KQYBQJLCTNVZAB-YFJHUXEUSA-N	482.577	3.031	0	1	JGAF	
CC(C)(O)[C@H]1CC(=O)[C@]2(C)[C@H](CC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]432)[C@@]1(C)/C=C/C(=O)O	136781379	GUIYORVNNIUEBH-FGKWEMBXSA-N	472.534	3.445	0	1	JGAF	
CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4CCN(C)CC4)cc3)oc2c1	139385202	SRMDLRSQDHGXSX-SFHVURJKSA-N	461.566	3.371	0	1	JGAF	
COc1ccc(CCCN(C)C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1	148009924	QWEMUYOOFIYUGR-UHFFFAOYSA-N	495.609	3.411	0	1	JGAF	
CC(C)[C@@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149157639	VDQZYRCKECVTGJ-FXCLAUTBSA-N	479.547	3.437	0	1	JGAF	
Cc1csc2ncnc(Nc3cn[nH]c3C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c12	205806540	NEQUYNFKQDRNGP-UHFFFAOYSA-N	462.583	3.466	0	1	JGAF	
COc1ccc(CNc2nc(N3C[C@@H]4C[C@@H]4[C@@H]3CO)ncc2C(=O)NCc2ccccc2)cc1Cl	211259374	QTUWHCRYSKMASA-IPJJNNNSSA-N	493.995	3.498	0	1	JGAF	
CC(C)[C@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3nncc4ccc(C(F)(F)F)cc34)C2)CC1	261181589	WFYZLIXPTQBIPD-OHEPNIRZSA-N	479.547	3.437	0	1	JGAF	
COC(=O)[C@]1(Cc2cc(OC)c(OC)c(OC)c2)CC(=O)O[C@@H]1c1cc(OC)c(OC)c(OC)c1	299836986	OABADQSYOAUUPM-ILBGXUMGSA-N	490.505	3.128	0	1	JGAF	
C[Si](C)(C)CCOCn1c(=O)oc2cc(N=c3nc(-c4nc(Cl)cnc4N)o[nH]3)ccc21	473155200	QCVGDEZEACCJRS-UHFFFAOYSA-N	475.969	3.148	0	1	JGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3csc(O)n3)nc1-2	587017958	QHPGSXWWBATCKT-UHFFFAOYSA-N	459.470	3.315	0	1	JGAF	
Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	587075041	AERZQCQDLMWTGN-UHFFFAOYSA-N	457.943	3.398	0	1	JGAF	
Cc1cc2[nH]c(-c3c(I)c(C(=O)O)nn3C)nc2cc1Br	587179574	BQJXQXBMZCVZKW-UHFFFAOYSA-N	461.057	3.337	0	1	JGAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(OCC(=O)N2CCC(O)CC2)c1	587583523	SQXGHMWJNRXIDA-SHQCIBLASA-N	475.497	3.457	0	1	JGAF	
CN(C)CCCNS(=O)(=O)c1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587605180	BJBYEABQUOPKEF-ZEQKJWHPSA-N	496.585	3.499	0	1	JGAF	
CCN1N=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3	587770419	QITUVPXEUWJFCD-CWKPULSASA-N	476.302	3.375	0	1	JGAF	
Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(F)cc4F)[C@H]3C2)nnc1-c1cnccn1	653719582	OMXJWXICMCUBRZ-YWZLYKJASA-N	457.554	3.243	0	1	JGAF	
COc1ccccc1[C@@H]1Oc2c(ccc(OC)c2OC)[C@]2(N[C@H](C(=O)O)Cc3cccc(F)c32)C1=O	962909093	VWCXOISEAUSFJS-SFBLDSMTSA-N	493.487	3.397	0	1	JGAF	
COc1ccc(C(=O)[C@@H]2C(=O)c3ccccc3[C@]23NCCc2c(C(=O)O)cccc23)cc1OC	963122399	MPHNAWOVEXASAC-KCWPFWIISA-N	457.482	3.487	0	1	JGAF	
Cc1cc(C)cc([C@@]2(c3cccc(CN4CCC4)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c1	963216607	FGKFYKAHCKKQNA-JCGRVDTESA-N	495.627	3.282	0	1	JGAF	
CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NCCCN3[CH]NC=C3)c(=O)cc21	2356811261	UWORMQWOROAWNA-FQEVSTJZSA-N	465.574	3.244	0	1	JGAF	
CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](OC(=O)C=C(C)CC(=O)OC)[C@H](O)C[C@H](C)[C@@H]2[C@]1(C)C(=O)CCO	2356814054	BXCOZAAJEASKNU-QWQOQUPYSA-N	464.599	3.231	0	1	JGAF	
COc1cc(OC)c2ccc(=O)oc2c1[C@H](CCN1CCOCC1)c1ccc2c(c1)OCO2	13814177	WNCYRXSQWUWZLO-QGZVFWFLSA-N	453.491	3.393	0	3	JGAF	
COCC(=O)N(C)[C@H]1C[C@H]2c3cc(Oc4ccccc4C)ccc3CCN2C(=O)[C@H]1[C@H](C)O	61942417	JAPODUDMMCNFAX-QALTUIAKSA-N	452.551	3.087	0	3	JGAF	
CCOc1ccc(CCNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cnccn2)cc1	788753	VTRZBGMBCAUDHE-ILBGXUMGSA-N	474.561	3.034	0	1	JGAF	
COCCCN[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21	2491746	ZYIWEVNIIHFOLT-DEOSSOPVSA-N	480.609	3.030	0	1	JGAF	
CN(C)CCc1c(C(=O)NCc2ccccc2)[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc12	3941147	HSNKNLJVZSIGFN-UHFFFAOYSA-N	475.593	3.075	0	1	JGAF	
CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)cc1	8598433	VOTCIKSQBCCBTO-UHFFFAOYSA-N	499.589	3.178	0	1	JGAF	
CC(=O)N[C@H](CC(C)C)C(=O)N1[C@H](C(=O)N/C=C\c2c[nH]c3ccccc23)CSC1(C)C	29462285	ZGQYTURQRABQPN-KGQOZSFESA-N	456.612	3.486	0	1	JGAF	
CC(C)(CNC(=O)C1CCOCC1)CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1	64560225	TYXDDFADOVBUPF-UHFFFAOYSA-N	455.580	3.211	0	1	JGAF	
CCOc1ccc2c(=O)cc(CC)oc2c1CN1CCN(C(=O)C(=O)c2cccs2)CC1	72117004	MRINTBIFVAKVCW-UHFFFAOYSA-N	454.548	3.343	0	1	JGAF	
NC(=O)[C@@H](N[C@@H]1CCc2ccccc21)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1	73169729	REYOKDJNEKBDIB-XXASKBIOSA-N	457.496	3.487	0	1	JGAF	
O=C(N[C@@H](COCc1ccccc1)C(=O)N1CCNCC1)c1csc(-c2ccc(Cl)cc2)n1	82086014	QCYNWVGAYZWKHD-FQEVSTJZSA-N	485.009	3.211	0	1	JGAF	
CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1C(C)=O	84616310	RZUAZHYCHPHTPG-IBVKSMDESA-N	483.515	3.466	0	1	JGAF	
O=S(=O)(CC1CC1)NCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](N1CCOCC1)CC2	88261046	JMHXILDHAFXVDH-IZZNHLLZSA-N	454.636	3.489	0	1	JGAF	
CC(=O)c1ccc(N2[C@H]3CC[C@@H]2CC(NC(=O)c2ccc(C(N)=O)c(NCC4CC4)c2)C3)nc1	95559887	ZNWSHAARCSNOAN-SEJPIABJSA-N	461.566	3.135	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)c2ccccn2)C[C@H]1C	95686795	LNJYZEGHPUAFBW-YTZAWJCFSA-N	494.592	3.077	0	1	JGAF	
O=C(NC1CCCCC1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2S(=O)(=O)Cc1ccccc1	95794412	YZYJXWPDYMJSBS-BJKOFHAPSA-N	483.634	3.073	0	1	JGAF	
CCCNC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)CCC)cc2OC[C@@H]1C	95868030	UKEAFYTVWYISJO-SPEDKVCISA-N	476.618	3.351	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CC3)CC[C@@H]21	95888841	PDWGCIAAABWUDQ-SSPYTLHUSA-N	477.561	3.236	0	1	JGAF	
COc1cc2ccc1Oc1cc(ccc1O)/C=C/C(=O)NCCCNCCCCNC(=O)/C=C/2	100900168	FLRXCRYRYZPGPB-MKICQXMISA-N	465.550	3.225	0	1	JGAF	in-vitro
NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-c1nc(-c2ccccc2)cs1	143183004	RSSDEDKONJJADS-IBGZPJMESA-N	456.527	3.268	0	1	JGAF	
CC(C)CN(Cc1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1)S(=O)(=O)Cc1ccccc1	147235031	SYYAUMCMYDORDD-UHFFFAOYSA-N	494.679	3.477	0	1	JGAF	
COc1ccc(S(=O)(=O)c2cc3cnc(Nc4cccc5[nH]ccc45)nc3n(C)c2=O)cc1	198723247	XUTVFBVLUHSIBC-UHFFFAOYSA-N	461.503	3.395	0	1	JGAF	
COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Oc3c(F)cccc3F)cc21	219006763	YTBHBPZHDPXCRD-HZPDHXFCSA-N	460.525	3.085	0	1	JGAF	
CNc1nc(-c2nc3cc(C4=NNC(=O)C[C@H]4C)ccc3n2Cc2ccccc2)cn2c(C)nnc12	220783283	DCXAWDGRFZGDMY-OAHLLOKOSA-N	479.548	3.400	0	1	JGAF	
CN1CCC(O[C@H](C(=O)Nc2ncc(F)s2)c2ccc(S(=O)(=O)C3CC3)cc2)CC1	220901168	JXZNXEIFUBBDLS-SFHVURJKSA-N	453.561	3.009	0	1	JGAF	
Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2cccc(F)c2)n1	253731720	AYYZUHWODYUGMF-JCNLHEQBSA-N	452.490	3.004	0	1	JGAF	
CC[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)O[C@@]1(C)[C@@H]2OC(C)=O	253947675	QXCOFYWOWZJFEA-UQEJJFFISA-N	460.523	3.100	0	1	JGAF	
CN(C(=O)/C=C\c1ccoc1)[C@@H]1CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	261185448	XGZZHZMWIXFATA-VJBOJQPISA-N	476.573	3.090	0	1	JGAF	in-vitro
CCNC(=O)Nc1nc2cc(-c3ccc(CN4CCOCC4)nc3)c(F)c(-n3cc(C)cn3)c2[nH]1	299839619	SSCFREFLMJUNMZ-UHFFFAOYSA-N	478.532	3.232	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc1	586940449	RUUWXLQEPXRGQC-LBPRGKRZSA-N	470.448	3.070	0	1	JGAF	
CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(C(=N)N)cc4[nH]3)ccc2s1	587034823	ZLAMVSLMKCURBO-UHFFFAOYSA-N	451.508	3.394	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)[nH]c2c1	587128028	HKDZDLZPKWIAPQ-UHFFFAOYSA-N	496.515	3.065	0	1	JGAF	
Fc1ccc(Br)c(-c2nnc(CCc3nc4ccc(-n5cnnn5)cc4[nH]3)o2)c1	587158516	ZUGKEIMLGYKAFE-UHFFFAOYSA-N	455.251	3.275	0	1	JGAF	
CS(=O)(=O)c1ccc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1	587170354	ALCJBDRPFDMJBG-HXUWFJFHSA-N	459.524	3.173	0	1	JGAF	
CC(C)(C)OC(=O)N[C@H](Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C(C)(C)C	587205293	OXIUPEKUKFJUAU-GOSISDBHSA-N	466.604	3.066	0	1	JGAF	
CCOC(=O)C(C(=O)OCC)c1cc(OCC)n(-c2cnc(C)c(Br)n2)c1OCC	587940043	HTOVVWIHEMIRRL-UHFFFAOYSA-N	484.347	3.345	0	1	JGAF	
Oc1ncc(F)c(N(Cc2ccc(Cl)cc2)C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)n1	1857753781	XEDPTKAURCYDFP-JOCHJYFZSA-N	490.873	3.439	0	1	JGAF	
O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccccn2)CC1)c1ccc(C(F)(F)F)cc1	2356444690	FDQMFYWZROBTHT-XPNTWCBSSA-N	487.570	3.363	0	1	JGAF	
CN(C)CCc1c(C(=O)NCc2ccccc2)[nH]c2ccc(CCN3C(=O)[C@H]4CCCN4C3=O)cc12	13557216	HQSASRYAVAUFDD-XMMPIXPASA-N	487.604	3.171	0	1	JGAF	
NCCCCCNC(=O)Cn1c(CCc2ccccc2)nc2ccc(Br)cc2c1=O	27880749	LSKAGNQBACYQBI-UHFFFAOYSA-N	471.399	3.189	0	1	JGAF	
CC(=O)N1CCC[C@H](C(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1	28005403	XIXHYXVYAJENTI-OFVILXPXSA-N	467.013	3.326	0	1	JGAF	
O=c1c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n2n1C[C@@H](N1CCOCC1)C2	28357574	VCJHBXFRCIQLER-FQEVSTJZSA-N	473.508	3.420	0	1	JGAF	
NC(=O)c1cc(F)ccc1OCc1ccc(F)c(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c1	40411291	GHUMCLKYJNJQFW-UHFFFAOYSA-N	471.504	3.117	0	1	JGAF	
Nc1ccccc1CNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82075212	NKMCAEPGPSZOAN-OAQYLSRUSA-N	484.512	3.310	0	1	JGAF	
CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@@H](NCc2ccccc2)CC(C)(C)O3)CC1	82167248	JFMIKAXSIDFOLQ-DEOSSOPVSA-N	450.627	3.446	0	1	JGAF	
O=C1c2c(F)c(F)c(F)c(F)c2C(=O)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1	84669388	PEUOVZJHXUFQFP-UHFFFAOYSA-N	457.386	3.301	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)C(=O)C1CCC1	95701231	KVAMXDDXXUCBEG-MFEFFIJZSA-N	469.557	3.366	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)c1cccnc1	95729677	YLSYGUYZVMKXCN-GLDPYIMESA-N	478.593	3.426	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95733454	OYGLGTZFOSPOAJ-SUTZMCCXSA-N	459.612	3.015	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CC1CC1)CC31CN(Cc2nccs2)C1	95868683	ACPGJKZRNOTVSB-HXUWFJFHSA-N	466.607	3.073	0	1	JGAF	
CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]2N1Cc1cc(F)ccc1F	95879472	JQIYBOTTXLMBGG-MHOPESGUSA-N	497.517	3.233	0	1	JGAF	
CO[C@@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO	95899019	PETXHQBGDUFNPW-HMFYCAOWSA-N	481.590	3.012	0	1	JGAF	
COc1ccc(COc2nc(N3C[C@@H]4C[C@H]4C3)ncc2C(=O)NCc2ccccn2)cc1Cl	144830890	JERZAFZAPCLCBQ-IRXDYDNUSA-N	465.941	3.499	0	1	JGAF	
COCCCn1nc(C)c2c(C(F)(F)F)cc([C@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)cc21	216044823	BRRTUPCJVJWGDX-MGPUTAFESA-N	468.520	3.440	0	1	JGAF	
COc1c(OC[C@@H]2CC2(F)F)ncnc1N1CC[C@@H](Oc2ccc([C@H](C)NC(C)=O)cc2)C1	261125644	KDLOJWQDNCEYFA-UCLAIMLFSA-N	462.497	3.374	0	1	JGAF	
CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC(Cc3ncccn3)CC2)CC1	261167941	SHZUEKWJLMUZLZ-MXVIHJGJSA-N	483.642	3.027	0	1	JGAF	
CN1CCC[C@H]1COC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C1	299875831	DNQRKOCKNYEXKP-HOTGVXAUSA-N	458.540	3.208	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)Cc2ccccc2OCc2ccccc2)C1	299885361	VJOWGNUMKLSDRG-HUVFLSCGSA-N	468.594	3.091	0	1	JGAF	
CN1CCN(c2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(S(C)(=O)=O)c2)CC1	587530152	DXZOGTJMBUGCQJ-HSZRJFAPSA-N	454.592	3.427	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(CC(=O)OC(C)(C)C)[C@H](C(=O)O)C2)N1	587772789	WVMOYVRIERBALI-HCQWSFJTSA-N	471.367	3.208	0	1	JGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2nc(/C=C/C=C\C(=O)O)[nH]c12	587969683	VGDKVYSTOHWSGO-DCFDNNIBSA-N	456.441	3.188	0	1	JGAF	
COc1ccc2ncnc(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCOCC4)cc3)c2c1	1772651131	UGZGQNGZCRYGKF-UHFFFAOYSA-N	459.510	3.190	0	1	JGAF	
CN(C)c1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)cc1	1857548255	AYDZFCTWPHMERG-UHFFFAOYSA-N	468.561	3.476	0	1	JGAF	
CCn1c2ccccc2c2cc(NC(=O)c3nccnc3C(=O)NCCCN3CCOCC3)ccc21	1857758937	ZVZRPDCUGNPRJM-UHFFFAOYSA-N	486.576	3.309	0	1	JGAF	
CC(C)(C)c1ccc(CC(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2ccc(F)cc2F)cc1	61926373	XYEOMISXEHXLJV-QHCPKHFHSA-N	464.534	3.301	0	3	JGAF	
CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	4044492	KGFFMXSFBIXSDB-LZCSOMGFSA-N	499.608	3.393	0	1	JGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O	4053665	SXSSCGIHVHAMML-QFUCXCTJSA-N	486.366	3.334	0	1	JGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H]1CCCN(CCCOc3ccc4c(c3)OCO4)C1)CC2	4392953	UNZSIHKEJXTZRU-LJQANCHMSA-N	468.550	3.364	0	1	JGAF	
COC(=O)c1ccc([C@@H](/C=C/[C@@H](C)C(=O)N[C@H](C)CO)NC(=O)OCc2ccccc2)cc1	8021103	CQDOISVINQBNEF-BSCLSWLMSA-N	454.523	3.130	0	1	JGAF	
CCC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)c3ccc(C)cc3)CC2)c1	13703824	UDRLQEFDNWYZEN-UHFFFAOYSA-N	458.628	3.224	0	1	JGAF	
O[C@@H]1Cc2ccccc2[C@H]1NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1	13802562	WAFWIRIIXUFABJ-KAYWLYCHSA-N	456.594	3.394	0	1	JGAF	
CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC1CCCCC1	27093951	YXADZLOTFPFSML-FCHUYYIVSA-N	473.614	3.488	0	1	JGAF	
COc1ccc([C@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C[C@@H]2N)cc1	27406101	ZVHZQCDKKKLLDE-APWZRJJASA-N	455.461	3.253	0	1	JGAF	
CN1CCC[C@@H](C(=O)N2CCN(c3nccc(NCc4ccc(Cl)cc4Cl)n3)CC2)C1	28565935	SUNFDEDXSUIBJX-QGZVFWFLSA-N	463.413	3.386	0	1	JGAF	
CCCCOCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)c1cc(OC)ccc1OC	82198756	OXUJZYCMUQWVFW-UNMCSNQZSA-N	464.603	3.427	0	1	JGAF	
COc1ccc(CNC(=O)c2cn(C3CC3)c3cc(N4CCC(C(N)=O)CC4)c(F)cc3c2=O)cc1	84670302	JJENUFJRYUNINA-UHFFFAOYSA-N	492.551	3.116	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1nccs1)CC31CN(C(=O)C2CCCC2)C1	95665911	LBNPDLRAKGBRMV-HXUWFJFHSA-N	466.607	3.452	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)C1CCC1	95701229	KVAMXDDXXUCBEG-SEPYTNNBSA-N	469.557	3.366	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)c1ccccn1	95714193	FRNUUBVOTSLYJL-IECBHUPTSA-N	499.633	3.190	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NC(=O)C3CC3)cccc2C1=O	95837621	ATUAACJGBWHBDE-STSQHVNTSA-N	494.592	3.419	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2OC[C@@H](C)NC[C@@H]1C	95868374	COKDVTXOINHTAY-PXAQALGRSA-N	484.553	3.153	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C(=O)N2C)O1	95891945	CWTLFDNKNGGUPO-CBQOVEMMSA-N	484.528	3.377	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccc(F)c1	95900458	XOEUNFVLCGVFNC-UAHYIAQRSA-N	468.525	3.265	0	1	JGAF	
COc1cc([C@H]2CC(=O)Oc3c4c(cc(O)c32)O[C@H](c2cc(O)c(OC)c(O)c2)[C@@H](O)C4)ccc1O	96086365	HYDZYHSPOSOKQM-ZXWJAXLNSA-N	496.468	3.004	0	1	JGAF	
O=C(Nc1ccc(C2CCN(C(=O)[C@H]3CCS(=O)(=O)C3)CC2)cc1)N1Cc2ccccc2C1	166662981	VQOLUNNKBSTYCN-QFIPXVFZSA-N	467.591	3.375	0	1	JGAF	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)cc1	169299845	VLGJOAPBJSCFFS-DOIPELPJSA-N	452.894	3.100	0	1	JGAF	
C[C@@H](CC[C@H](O)[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O	169621735	PMUBYHLOSWGEMF-LLKQJQPJSA-N	466.659	3.446	0	1	JGAF	
CC(C)(C)OC(=O)NC(=N)NCCC[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	238809090	JBMNCQODWZZOMO-CYBMUJFWSA-N	474.555	3.441	0	1	JGAF	
Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)c(F)c2)n1	253679008	XEDIKHZCAARASU-KOMQPUFPSA-N	470.480	3.143	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2c(F)cnc(Br)c2[nH]1	586947168	XPCBWBQZRUHICN-LLVKDONJSA-N	469.336	3.292	0	1	JGAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1S(=O)(=O)N1CCOCC1	587609038	UJOPHZHMUHSTEH-ZJSXRUAMSA-N	467.499	3.116	0	1	JGAF	
Cc1nn(C)cc1[C@]1(CCN2CCOCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587756478	LOVUCLRDGACGPA-LHSJRXKWSA-N	451.384	3.130	0	1	JGAF	
COC(=O)[C@]1(CC(=O)c2ccc3c(c2)OCO3)N[C@H](C)Cc2cc(Br)c(F)cc21	587837060	ZCRIQLAPVZDNOC-WSVYEEACSA-N	464.287	3.492	0	1	JGAF	
CNC(=O)[C@H](C)Oc1ccc(Br)cc1[C@H]1N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963217955	BCWIUFZLSBTUKH-VTOVKPRRSA-N	484.350	3.199	0	1	JGAF	
CC(C)C[C@H](NC(=O)/C(=C/c1ccccc1)CN1CCN(c2ccc(O)cc2)CC1)C(=O)O	1772602530	KJSWKWBSEWIRLC-QZPFXSPMSA-N	451.567	3.213	0	1	JGAF	
COc1ccccc1-n1c(O)nc2c(C(=N)NO)nc(-c3cccc(Br)c3)nc21	1857576908	QAMSGXWJTVPVCV-UHFFFAOYSA-N	455.272	3.263	0	1	JGAF	
COc1cccc(NC(=O)CSc2nc3nnc(C)c-3c(N)n2-c2cccc(OC)c2)c1	100452030	ZYEXPKSISGIQNH-UHFFFAOYSA-N	450.524	3.406	0	3	JGAF	
O=C(Cc1cccs1)N1CCC(c2nc3n(Cc4ccccc4Cl)[nH]nc-3c(=O)n2)CC1	103955090	IUKGPINHGYNINN-UHFFFAOYSA-N	468.970	3.178	0	3	JGAF	
CS(=O)(=O)Nc1cccc(NC(=O)c2csc(N3CCN(Cc4ccccc4)C3=O)n2)c1	205208857	BSZWCOPXEQGZDF-UHFFFAOYSA-N	471.564	3.209	0	3	JGAF	
CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C	13762545	MEZUSOWGGDBTTI-BZSNNMDCSA-N	484.519	3.096	0	1	JGAF	
COCCN(C)CC[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3	13827899	HGCZFPHUJJBGOQ-LPDOIZGMSA-N	499.560	3.125	0	1	JGAF	
O=C(Nc1cccc(F)c1)[C@@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	16042709	CSPVNYVYRVFENR-ZRCGQRJVSA-N	474.536	3.366	0	1	JGAF	biogenic
O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@@H]2c3ccc(Cl)cc3SCc3cccnc32)CC1	26574413	UBHOMARBJHLMPA-XMMPIXPASA-N	466.994	3.450	0	1	JGAF	
O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)c1ccc(N2CCOCC2)cc1	28525152	SCPGJPJJOJVRHX-GOTSBHOMSA-N	474.513	3.019	0	1	JGAF	
CN1CCN(c2nc(NCCS(=O)(=O)Nc3ccccc3)c3c(C(F)(F)F)cccc3n2)CC1	43206537	PYBPLGUVZYIGCJ-UHFFFAOYSA-N	494.543	3.254	0	1	JGAF	
C=CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3cccs3)[C@H](O)CC[C@@H]2[C@]1(C)CO	43553778	RXKSXUPSFJQPBD-BXAZWGAJSA-N	464.628	3.221	0	1	JGAF	biogenic
C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2	82181202	DKEWEHNZAMUTQM-REWPJTCUSA-N	470.658	3.495	0	1	JGAF	
NC(=O)c1ccccc1C(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	95578131	BFCKXECYNGKRHH-UHFFFAOYSA-N	495.523	3.262	0	1	JGAF	
CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2C[C@@H](F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	95594341	HWIDFORZTMWODR-DNLAUJJHSA-N	485.522	3.276	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C)[C@@H](C)CO3)cc1	95690986	NCKJLHVNZDVZFX-LLJLJFOGSA-N	469.582	3.383	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)Cc1ccccn1	95709251	ASOFPUVKROHGDX-DFIYOIEZSA-N	460.578	3.496	0	1	JGAF	
COc1ccc(Nc2nc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)n3n2)cc1	96169620	GNYIGMZJKXOFTL-UHFFFAOYSA-N	463.563	3.379	0	1	JGAF	
COC(=O)N(CC(F)F)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N	113255546	JRZVTBSFPQIMGV-UHFFFAOYSA-N	472.431	3.078	0	1	JGAF	
COc1ccc(C(=O)Nc2cccc(CNc3c(C(N)=O)cnc4c(C(N)=O)cccc34)c2)cc1	114343587	WAGMGFBPNPADDU-UHFFFAOYSA-N	469.501	3.306	0	1	JGAF	
C[C@H](CCC[C@@](C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O	118924749	WLAXYIXLDQTVJE-AROPKQOWSA-N	452.676	3.498	0	1	JGAF	
Cn1cc(-c2cc(NS(=O)(=O)CC(F)(F)F)ccc2O[C@@H]2CCCOC2)c2cc[nH]c2c1=O	146757761	LVPOATBLVBKMSG-CQSZACIVSA-N	485.484	3.395	0	1	JGAF	
CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(OCCN5CCOCC5)cc4)nc23)cc1	146997323	BIRREBZZUBOXQS-UHFFFAOYSA-N	493.589	3.254	0	1	JGAF	
CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cc5ccc(C(N)=O)cc5n4C)c3)cc2C1	167960068	ZNMBEEVFUZFWBT-UHFFFAOYSA-N	495.583	3.447	0	1	JGAF	
COC(=O)C(C(=O)OC)[C@H]1O[C@@]23CN(S(=O)(=O)c4ccc(C)cc4)C=C[C@@]2(C)[C@@H]3c2ccccc21	169340597	UZUNWSDRIZYWFI-LIOHBJMPSA-N	497.569	3.089	0	1	JGAF	
NC(=O)[C@@H](c1c(F)cccc1F)N1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1	205013117	OQCRHANASOUFNZ-MZNJEOGPSA-N	490.514	3.324	0	1	JGAF	
CCCc1nn(C)c2c(=O)nc(-c3cc(C(=O)c4ccc(C(=O)NO)s4)ccc3OCC)[nH]c12	224521672	KWPDGIBPYMKQRI-UHFFFAOYSA-N	481.534	3.086	0	1	JGAF	
COc1cccc(OC(C)=O)c1-c1cc(=O)c2c(OC(C)=O)c(OC)c(OC)c(OC)c2o1	238731902	GCOINOPLFIPMBI-UHFFFAOYSA-N	458.419	3.345	0	1	JGAF	
C[C@@H]1CCN(c2nc(Cl)ncc2C(F)(F)F)CCN1C(=O)c1ccccc1-n1nccn1	473115254	QYKDJXURXXPTHP-CYBMUJFWSA-N	465.867	3.471	0	1	JGAF	
CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2c(O)nc(S)nc2[nH]1	587217434	CLZDWRLYXMCJPO-CYBMUJFWSA-N	459.528	3.437	0	1	JGAF	
COc1ccc(CNC(=O)[C@@H](Cc2ccc3c(c2)OCO3)[C@@H](CO)Cc2ccc3c(c2)OCO3)cc1	653744979	KDVKRHZHYYAWLP-GGAORHGYSA-N	491.540	3.479	0	1	JGAF	
COc1ccc([C@@]2(CCn3cncn3)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1	962642994	RVOGDDAXXYSBES-PZJWPPBQSA-N	462.428	3.118	0	1	JGAF	
C[C@@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2cccc(OC(F)F)c2)no1	1772581312	ZTGPIJZQTRQNGI-GYSYKLTISA-N	462.413	3.007	0	1	JGAF	
Cc1sc([C@H]2CCCN2C(=O)CN(C)CCCC(=O)O)cc1C(=O)Nc1ncc(F)s1	1857538167	GCQUTLHYOLVRKJ-CQSZACIVSA-N	468.576	3.365	0	1	JGAF	
CCCn1c(O)nc2nc(-c3ccc(OCC(=O)NCCCc4ccccc4)cc3)[nH]c2c1=O	1857639323	JXEMZKZYSVZRID-UHFFFAOYSA-N	461.522	3.030	0	1	JGAF	
COC(=O)O[C@@H]1C=C2C(=CC(=O)OC2(C)C)[C@H](C)[C@@H]2C[C@@]3(C)C(=O)O[C@H]4O[C@@H](C)C(=O)[C@H]([C@H]43)[C@]21C	1857766235	AYGQFMUVXRQYLS-KKBSUPIFSA-N	488.533	3.112	0	1	JGAF	
CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccccc3)[C@H](O)CC[C@H]2[C@@]1(C)CO	2356520628	UDILBYIXSKHXNK-NKCSVIPKSA-N	460.615	3.384	0	1	JGAF	
CC(=O)N1CCC[C@@H](C(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1	28005393	XIXHYXVYAJENTI-PXDATVDWSA-N	467.013	3.326	0	1	JGAF	
C[C@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccccc3Cl)c(=O)[nH]c2c1	28640471	WYMDNEGKUKIJMG-KRWDZBQOSA-N	468.985	3.386	0	1	JGAF	
CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(C2CCN(C(=O)C(C)C)CC2)CC1	66073630	UHWBNFRTNJMIEB-UHFFFAOYSA-N	485.654	3.448	0	1	JGAF	
CS(=O)(=O)c1ccc(CN(C(=O)c2ccccc2)c2cc(F)cc(-c3nnn[nH]3)c2)cc1	84722738	QDHVAUZQKYYLTO-UHFFFAOYSA-N	451.483	3.256	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C	95690004	SZRRAHWFAJRXLY-YZZKKUAISA-N	488.629	3.349	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)c1cccnc1	95700481	FOQJTLQVSZVBCB-GLDPYIMESA-N	474.561	3.136	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95713132	NICMGLNUNPCMMY-FBCKQLBLSA-N	459.612	3.015	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NCC(F)(F)F	95899695	QOSCRPKJVNJJMK-DOSUHQCWSA-N	479.455	3.394	0	1	JGAF	
Cc1ccc2nc3c(O)n(CC(=O)NCCCN4CCN(c5ccc(F)cc5)CC4)ncc-3c2c1	101786836	ATJZNOZFHQWSSG-UHFFFAOYSA-N	476.556	3.018	0	1	JGAF	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1Br)C1=C(O)c3ccccc3C1=N2	103890767	OZFWRQKFGGLWSV-HNNXBMFYSA-N	450.292	3.396	0	1	JGAF	
N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ncc(Cl)cc4F)cc3)c(C(N)=O)c2N)C1	145434695	JJICHOVZOJORFF-CQSZACIVSA-N	455.881	3.329	0	1	JGAF	
Cc1cc(C(=O)[C@H]2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)ccc1OCc1ccccc1	169689349	VKMSDRXQRQKECM-DQEYMECFSA-N	471.557	3.482	0	1	JGAF	
CC(=O)N(C)[C@H]1CCN(c2ncnc3c2c(-c2cnn(C)c2-c2ccc(C4CC4)cc2)nn3C)C1	169706096	BERSQAVYKSTIII-FQEVSTJZSA-N	470.581	3.365	0	1	JGAF	
C[C@H](NC(=O)N1CCOCC1)c1ccc(O[C@H]2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1	261192956	ZUWSGOHDICZUSS-UWJYYQICSA-N	485.560	3.165	0	1	JGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C(C)C	299886144	WRPLTOVHBUNMAT-NKKJXINNSA-N	486.657	3.139	0	1	JGAF	
C=CC(=O)Nc1cccc(Oc2nc(N=c3[nH][nH]c4ccccc34)cc(N3CCN(C(C)=O)CC3)n2)c1	473109889	UGPMQXFFYNSPKA-UHFFFAOYSA-N	498.547	3.104	0	1	JGAF	
CCCCOc1cc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2cc1Br	586940215	XIILZPGSYQJATO-LLVKDONJSA-N	456.366	3.277	0	1	JGAF	
CCOC(=O)C(=O)NC[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587332320	DECSHMIZQZQPKO-NVQXNPDNSA-N	463.461	3.465	0	1	JGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)N(Cc2ncon2)c2ccc(Br)cc21	587372612	QBLNSNNNRSBVDT-FQEVSTJZSA-N	455.268	3.130	0	1	JGAF	
CCOC(=O)C1(NC(=O)OC(C)(C)C)CC2(C1)c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N21	962675850	XASRLGYBOSFYCF-WNMGUVTHSA-N	483.565	3.149	0	1	JGAF	
Cc1[nH]c2ccccc2c1[C@@]1(C(=O)N2CCOCC2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962731290	RISHYVRMQZQWPO-YKSBVNFPSA-N	471.479	3.224	0	1	JGAF	
CCC(C)(C)[C@]1(C(=O)N2CCC[C@H]2C(=O)OC)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962759499	BRPZHAJGPVORDY-HOIFWPIMSA-N	454.489	3.128	0	1	JGAF	
C[C@@H](c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)n1nnc2ncc(-c3cnn(C)c3)nc21	1772653622	HFAQDTSJOKGCKI-LBPRGKRZSA-N	472.463	3.458	0	1	JGAF	
CCOC(=O)C1=CN(Cc2ccc(CO)cc2)S(=O)(=O)N[C@@H]1c1ccc(Cl)cc1Cl	1911576510	VRBUVZZJSFAFRB-LJQANCHMSA-N	471.362	3.324	0	1	JGAF	
CN(Cc1ccccc1)Cc1cc(C[C@@H]2CC[C@@H](O)[C@H](CNC(=O)c3cccc(F)c3)O2)no1	2356308062	NCABBOLEPWUFOG-CAOCKLPOSA-N	467.541	3.327	0	1	JGAF	
CC(C)=CCc1cccc2c(C[C@@H]3NC(=O)[C@]4(C)C[C@@]5(O)c6ccccc6N[C@@H]5N4C3=O)c[nH]c12	2356327963	MAWXLVYQWGQMKX-MKLBEGSSSA-N	470.573	3.348	0	1	JGAF	
CCOC(=O)C1=CC(=CCN2C=CNC2)c2c(cc3c(c2OC)[C@@H]2CCC[C@@](C)(O)[C@H]2O3)O1	2356852333	QPKYCDJZUKTYKA-GVHPLLPZSA-N	454.523	3.031	0	1	JGAF	
C[C@]1(C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)CCN1C(=O)CCc1cccs1	61904336	AMMDNCJIGLNFMA-GOSISDBHSA-N	460.499	3.196	0	3	JGAF	
O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCCCC1	590903	KQTUYIZQBZEKGQ-UHFFFAOYSA-N	477.304	3.352	0	1	JGAF	
CC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21	2488008	KXDWOVGLBFZSOX-IRLDBZIGSA-N	471.598	3.059	0	1	JGAF	
COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)C(C)C)c2=O)c1F	13580576	JGFGKTANNILPNX-IBGZPJMESA-N	461.484	3.443	0	1	JGAF	
COc1cnn(C)c(=O)c1-c1ccc(C[C@@H](CO)NC(=O)c2c(Cl)cccc2Cl)cc1	29127879	DSRYWCFQVDZVPR-HNNXBMFYSA-N	462.333	3.096	0	1	JGAF	
O=c1ccn(CC[C@H](CO)CNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1	36185089	AROLDFLIRWDCKX-QFIPXVFZSA-N	455.558	3.117	0	1	JGAF	in-vivo
CCOc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Nc2ccccc2)CC1	40411850	AHRJOHPDAZCGOC-JOCHJYFZSA-N	475.593	3.137	0	1	JGAF	
O=C(NCCCN1CCCC1=O)c1cnc(NCCc2cccnc2)nc1Nc1ccccc1	95593397	UKLIHEWNGMQBIZ-UHFFFAOYSA-N	459.554	3.012	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1cccnc1)[C@H](C)CO2	95602741	CIYPIQZDUFYQDU-GLDPYIMESA-N	496.608	3.467	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95726836	JHXVNTAKRXRJDO-MSYCTHLASA-N	493.670	3.462	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CC1CC1)CC31CN(Cc2ccncc2)C1	95867766	BUWFSNNSDIMSNN-HSZRJFAPSA-N	460.578	3.011	0	1	JGAF	
Cc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)O)O[C@H]2CO3)cc1	95888270	REMFCGXSNZVJRU-QFUCXCTJSA-N	453.495	3.494	0	1	JGAF	
COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1	95899889	NPRVABSOPWFRJO-HJTMSMKXSA-N	480.561	3.135	0	1	JGAF	
CC(C)CCN1C(=O)C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@@H]1C(C)(C)C	101294400	YOSPERAPDJGUCZ-HXUWFJFHSA-N	497.639	3.214	0	1	JGAF	
CCCC1=NC(=O)N[C@@H](c2cc(Cl)cc(OC)c2OCC(=O)OCC)[C@H]1C(=O)OCC	169687672	LXVUQLCKBGDJCA-ROUUACIJSA-N	454.907	3.475	0	1	JGAF	
O=C(OC1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1)c1cccc(Cl)c1	202158997	OSSURFKZWKAQJE-HSZRJFAPSA-N	476.911	3.419	0	1	JGAF	
Cc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC(CO)C2)cn1	224425783	PXCCHHQKSFRVTO-UHFFFAOYSA-N	459.428	3.426	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@H](C)CC)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1	299875968	DVKVJGKTWFOAHG-XBYSBRQOSA-N	492.657	3.336	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O	299882220	PJBIFAIKHAMEKV-DZXUOJTISA-N	497.504	3.234	0	1	JGAF	
C[C@H]1C[C@]2(CC[C@@H]1O)Cc1ccc(-c3cccnc3)cc1[C@]21NC(=N)N(Cc2ncccn2)C1=O	473199036	WFLMKRDUHUVWHW-KLSVCWIWSA-N	468.561	3.024	0	1	JGAF	
COc1cc2c3c(c1)O[C@H](c1ccc4c(c1)OCCOCCOCCOCCO4)[C@@H](C2)C3=O	587454678	VVJFPGJJWZIEKB-UQBPGWFLSA-N	456.491	3.005	0	1	JGAF	
Cc1ncc(COP(=O)(O)O)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1O	587608418	QKQFINBXXGCOPI-UTKZUKDTSA-N	459.347	3.113	0	1	JGAF	
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1cccc(N)c1)CC(C)C	653918654	WOCNXYUBVMHACR-HXOBKFHXSA-N	463.582	3.215	0	1	JGAF	
CS(=O)(=O)c1ccc2c(c1)CCN2C[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1	1772586845	UVTAPWHOWIUSJF-WKILWMFISA-N	450.568	3.346	0	1	JGAF	
CC1(C)CCCN(c2ccc(N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)nn2)C1	1772588526	ASHVXHBCNMGYSP-UHFFFAOYSA-N	450.008	3.267	0	1	JGAF	
CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC(C)C)cc3OCCO)nc2N1C1CCCC1	1857548711	ITYGFIRONBGARW-HXUWFJFHSA-N	496.612	3.234	0	1	JGAF	
NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)Cc2ccccc2)cc1Cl	1857585021	YZJMQWTUVKKLNZ-UHFFFAOYSA-N	471.000	3.024	0	1	JGAF	
Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4C[C@@H]5CC[C@H](C4)N5)cc3F)sc2n1	1857616085	RHQRCRUVWINNAJ-GASCZTMLSA-N	457.550	3.378	0	1	JGAF	
O=C(NCCCC[C@H](NC(=O)c1cc(O)nc2ccccc12)C(=O)O)OCc1ccccc1	1911580974	WIKDETXEEMQPOE-FQEVSTJZSA-N	451.479	3.220	0	1	JGAF	
Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)oc(=O)n5C)CC3)sc2c1	6577764	HABMHFTYHINDBT-UHFFFAOYSA-N	486.575	3.089	0	3	JGAF	aggregator
CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCN2CCOCC2)c1	768584	WBRRQHIIVDNJHU-JTHBVZDNSA-N	457.958	3.279	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCCO	4152186	ANFICKQJFWWGSJ-TZIWHRDSSA-N	493.354	3.065	0	1	JGAF	
CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCN2CCOCC2)cc1	4205510	IWDAGINXWYZDNA-FYYLOGMGSA-N	457.958	3.279	0	1	JGAF	
Cc1ccc(C)c(N2CCN(C(=O)c3ccc(Cn4c(=O)[nH]c5ccsc5c4=O)cc3)CC2)c1	4763515	WJRASVTYGMZBBO-UHFFFAOYSA-N	474.586	3.379	0	1	JGAF	
CC[C@@H]1CCCCN1S(=O)(=O)c1ccc2nc(O)cc(C(=O)NCCCN3CCCCC3)c2c1	8662120	SHOGITPGRFTQAW-LJQANCHMSA-N	488.654	3.499	0	1	JGAF	
CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(C(=O)/C=C/c1ccc(F)cc1)CC2	12029367	JYQWKGPMRHJHIV-QNBZTBGESA-N	451.502	3.235	0	1	JGAF	
COc1ccc2nc(-c3cc(-c4ccc(NC(=O)CN5CCOCC5)cc4)cnc3N)[nH]c2c1	45196258	OOSCAMVXKQWKKK-UHFFFAOYSA-N	458.522	3.153	0	1	JGAF	
C[C@H](NC(=O)[C@@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1)C(=O)NC(C)(C)C	66076391	OYTNNYIHIBVMNU-SIBVEZHUSA-N	451.567	3.430	0	1	JGAF	
COc1cc2nc(N3CCC[C@H](C(N)=O)C3)nc(NCCc3cccc(OC)c3OC)c2cc1OC	82130232	ZEZDGROWDLQWMY-KRWDZBQOSA-N	495.580	3.021	0	1	JGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)CO	82197046	LBKRTGKBKKVARF-NUNGPTJTSA-N	480.605	3.214	0	1	JGAF	
N[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccc(F)c(F)c1	88260756	WWYHQDLTSUNFEO-NFBKMPQASA-N	450.551	3.273	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Cc1ccccn1)CC31CN(CC2CCCC2)C1	95666378	ZNBGNJILENUUTB-RUZDIDTESA-N	488.632	3.444	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2cccnc2)Oc2ncc(-c3ccccc3)cc2C1=O	95701944	FWEUCOBQHUBFPY-RNHFSVANSA-N	488.588	3.065	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CCC(F)(F)F)[C@@H](C(=O)NCc2ccccc2)[C@@H]1CO	95880574	HMNYGACYMCSFDN-WJSOHGRHSA-N	475.511	3.114	0	1	JGAF	
Cc1nc(-c2ccccc2)sc1C(=O)[C@H]1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1	100269937	IKRZRJHXPDGMHK-PMACEKPBSA-N	495.626	3.464	0	1	JGAF	
COCCOCC(=O)N[C@H]1CC[C@H](c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1	166682949	FNFBASRONYTJMP-CXGRPWHSSA-N	452.555	3.435	0	1	JGAF	
CS(=O)(=O)Nc1ccc(CNC(=O)N[C@@H]2CCOc3cc(OC(F)(F)F)ccc32)cc1F	169704441	HRCSIFUXCDYUID-OAHLLOKOSA-N	477.436	3.419	0	1	JGAF	
O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)cc1C[C@H](O)CO	205727486	NBZFIESBMJFTOQ-HNNXBMFYSA-N	481.983	3.024	0	1	JGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](C)Sc3nc(N)cc(O)n3)[nH]c2c1	586961293	HBBHABLPHPZSSZ-LLVKDONJSA-N	472.552	3.303	0	1	JGAF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc6c(cc5[nH]4)OCCO6)nc3n2)cn1	587131409	ZZDZWYAGTDXDRH-UHFFFAOYSA-N	466.452	3.378	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(CC(=O)OC(C)(C)C)[C@H](C(=O)O)C2)N1	587772792	WVMOYVRIERBALI-RKFVTTHHSA-N	471.367	3.208	0	1	JGAF	
CNC(=O)[C@H](NC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)C(C)(C)C	653754939	YNCNAFZKPANFTE-VHPHOLNESA-N	488.426	3.493	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(CN1CCNCC1)c1ccccc1Cl	963136400	FKUVNPUYNYSXDC-WZONZLPQSA-N	493.029	3.192	0	1	JGAF	
C[C@]12CC[C@H]3[C@@H](C=CC4=C[C@@]5(CC[C@@H]43)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N35)[C@@H]1CC[C@@H]2O	963218512	SPIQVLQRLJJQBY-XXEYXHMHSA-N	488.632	3.073	0	1	JGAF	
COCCN1C(=O)[C@@]2(N[C@H](C)Cc3c(OC)ccc(OC)c32)c2cc(Br)ccc21	963637580	SVDPZXPKHBBQOJ-MCMMXHMISA-N	461.356	3.237	0	1	JGAF	
O=C(Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)NCc1ccc(S(=O)(=O)C(F)(F)F)cc1	1857655669	IXKYKHHPUIRLII-UHFFFAOYSA-N	489.415	3.133	0	1	JGAF	
COC(=O)c1ccccc1NC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Nc1nccc(-c2ccccc2)n1	2356432729	KFRBTBUSXZLTBG-GXRSIYKFSA-N	476.489	3.126	0	1	JGAF	
COc1cc2c(cc1OC)[C@@H](C(=O)Nc1ccc3c(c1)OCCO3)[C@H](c1cccnc1)N(C)C2=O	4056962	KHRYCVGPQFKQAY-RPWUZVMVSA-N	475.501	3.419	0	3	JGAF	
Cc1ccc(Cn2[nH]nc3c(=O)nc(C4CCN(S(=O)(=O)c5cc(C)ccc5C)CC4)nc2-3)cc1	100489872	NNXKBDZLHQVXPD-UHFFFAOYSA-N	492.605	3.008	0	3	JGAF	
CN(C)CCCNC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c1	2109134	RSYSPDSNECNEGS-AREMUKBSSA-N	459.550	3.090	0	1	JGAF	biogenic
CC1(C)CC(=O)[C@@H]2C(=Nc3[nH]c(SCCN4CCOCC4)nc(=O)c3[C@@H]2c2cccs2)C1	18354924	POKCCZYJWPEPSZ-ZWKOTPCHSA-N	472.636	3.479	0	1	JGAF	
COc1cc(C)c(Sc2cnc(NC(=O)c3ccc[nH]3)s2)cc1C(=O)N1CCN(C(C)=O)CC1	36184874	PGZNWXOKFGIDJL-UHFFFAOYSA-N	499.618	3.496	0	1	JGAF	
CC(C)C[C@H](C(N)=O)N(CCCCCCN1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1	38481173	ZQBWFFJMERANRW-OAQYLSRUSA-N	474.067	3.123	0	1	JGAF	
O=C1CCc2ccc(CC3[C@@H]4CC[C@H]3CN(C[C@@H]3COc5c(ccc6c5CC(=O)N6)O3)C4)cc2N1	49053081	OTEFKTISRAMNKM-JQKXYWIWSA-N	473.573	3.406	0	1	JGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C(N)=O)C(C)C)cs1	82070194	HDXXGWVDCVUEET-FQEVSTJZSA-N	481.578	3.439	0	1	JGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)CO	82197047	LBKRTGKBKKVARF-YLBDWYRGSA-N	480.605	3.214	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccn1)C[C@H](C)[C@H](OC)CN(C)C2=O	95680979	RMPASBUWKQQWMR-XLNZFTOWSA-N	468.598	3.436	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)C2CC2)C[C@H]1C	95794806	KLQOHWFIBXHHTM-QEEYODRMSA-N	499.530	3.320	0	1	JGAF	
CN(C)CC(=O)N[C@H]1C[C@@H]2O[C@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(C2=CCCCC2)cc1	95797646	AKKDINSUGWCESY-BONDPLATSA-N	456.627	3.320	0	1	JGAF	
O=C(C[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95907330	ODZIZKRXUNFMGF-HJOGWXRNSA-N	452.551	3.134	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@H]2[C@H]2c4cccc(Cl)c4CCN2C3=O)cc(OC)c1OC	100405812	XEKMPCJIWGFDKK-CNNODRBYSA-N	498.963	3.438	0	1	JGAF	
NC(=O)[C@]12CC3C[C@@H](C1)[C@@H](OC(=O)N1CC[C@H](Nc4ccc(C(F)(F)F)cn4)C1)[C@H](C3)C2	101371337	MREFPLHQTKDQLT-SMTVDISTSA-N	452.477	3.403	0	1	JGAF	
Cc1cc(-c2noc(-c3ccc(CC(C)C)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	103257923	ILVRUMFBLNDKTM-KRWDZBQOSA-N	459.568	3.129	0	1	JGAF	
CNCC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(N[C@H](O)c2cc(C3CC3)n[nH]2)c1	166990044	FFNTYBYFCVUFMF-RXFWQSSRSA-N	486.580	3.195	0	1	JGAF	
N#Cc1ccc2c(c1)CN(C(=O)Nc1ccc(C3=CCN(C(=O)CN4CCOCC4)CC3)cc1)C2	167161488	PADYUACKNSKXFS-UHFFFAOYSA-N	471.561	3.054	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)[C@@H](O)c1ccc(Cl)cc1	169360824	BSAMHYVTBLABFF-VNHKHXMHSA-N	470.953	3.280	0	1	JGAF	
COc1ccc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c2n1	587177142	RSDMKRHFXWALNX-TXEJJXNPSA-N	495.534	3.330	0	1	JGAF	
CC1=C(c2ccc3nc(-c4ccc5ncc(I)n5c4)[nH]c3c2)NNC(=O)C1	587187480	HKQPJNOJPWWNSS-UHFFFAOYSA-N	470.274	3.238	0	1	JGAF	
COc1c2c(cc3c1[C@@H](CC(=O)C[C@]1(C)NCCc4nc5ccccn5c41)N(C)CC3)OCO2	962987149	USZKYRMFBNMORX-BCHFMIIMSA-N	462.550	3.011	0	1	JGAF	
COC(=O)C(C(=O)OC)[C@@H](C[C@@]1(c2cccs2)c2c(cnn2C)CCN1C)c1ccccc1OC	963954054	GHWKCILOCGRHBJ-AFMDSPMNSA-N	497.617	3.358	0	1	JGAF	
CN1CCN(Cc2ccc3c(c2)nc(NC(=O)c2ccc(-c4cn[nH]c4)s2)n3CC(C)(C)O)CC1	1772600574	ZTJWHGJPUYPGOA-UHFFFAOYSA-N	493.637	3.259	0	1	JGAF	
CN(C)CCCOc1ccc(-c2ccc3nnc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1	1857629566	CSWKLSOQRWIBCT-UHFFFAOYSA-N	462.554	3.027	0	1	JGAF	
COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)c1C	1857646861	RLEUOEJURXSHCN-QUYTYNJFSA-N	487.512	3.337	0	1	JGAF	
COc1cc([C@@H]2c3cc4c(cc3C[C@@H](COC(C)=O)[C@H]2COC(C)=O)OCO4)cc(OC)c1O	2356553874	GLRUMQMKXILLFB-RGZWJVDOSA-N	472.490	3.185	0	1	JGAF	
OC[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@H](n2cnc3c(NC4CC4)ncnc32)O1	61903046	CKZJCJNCRINYHZ-XZOQPEGZSA-N	456.550	3.460	0	3	JGAF	
COc1ccc(N2C(=O)c3ccccc3NC(=O)[C@@H]2C(=O)Nc2ccc3c(c2)OCCO3)cc1	95604619	PCSSWCVREDHYEN-QFIPXVFZSA-N	459.458	3.073	0	3	JGAF	
CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@H]4O[C@]432)[C@@]1(C)/C=C\C(=O)O	5641709	GUIYORVNNIUEBH-FNYHXWLVSA-N	472.534	3.445	0	1	JGAF	
O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2cccc(F)c2)c1=O	25423335	REAZHTDYAKGFFB-AEFFLSMTSA-N	467.522	3.048	0	1	JGAF	biogenic
CC(C)(C)c1nc(N2CCN(CCCCn3ccc(N4CCC4)nc3=O)CC2)cc(C(F)(F)F)n1	28566496	KXNPPUPYHKPSNB-UHFFFAOYSA-N	493.578	3.162	0	1	JGAF	
CN(C[C@@H](O)CNCc1ccc(Cl)cc1Cl)S(=O)(=O)c1cccc2cnccc12	29129648	PUBRSIITIZZAFQ-KRWDZBQOSA-N	454.379	3.313	0	1	JGAF	
CCO/C(O)=C1\C(COCCN2CCNCC2)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	29409869	NMYFLQRKVNFIIH-WZFMIUBLSA-N	477.989	3.053	0	1	JGAF	
COc1ccc([C@@H]2[C@H](C)C(=O)[C@@H](C)[C@H](c3ccc(OC)cc3)N2C(=O)CN2CCN(C)CC2)cc1	40918229	WBOYEBSUYQSLEW-LQBPYSJUSA-N	479.621	3.417	0	1	JGAF	
CC(C)(O)Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2cc(CN3CC[C@H](O)C3)ccc21	40954227	LSEPNYIMWPZFLK-KRWDZBQOSA-N	480.594	3.078	0	1	JGAF	
CCCCN(CCCC)CCNC(=O)[C@@H](C)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82083270	NJBLPZDLCWEFCW-QGZVFWFLSA-N	458.559	3.207	0	1	JGAF	
COc1cc2nc(N3CCN(c4cc(C)ccc4C)CC3)nc(NC[C@@H](C)O)c2cc1OC	82129609	NMGIQQVLCHZVRZ-GOSISDBHSA-N	451.571	3.383	0	1	JGAF	
Cc1cc(C)cc(CC(=O)N2Cc3[nH]nc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)c3C2)c1	95604522	NZKHEWHHVUKMCO-UHFFFAOYSA-N	472.593	3.116	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2OC[C@H](C)NC[C@@H]1C	95864883	SLXXNDOTBOUXJA-KXNSMUHISA-N	484.553	3.153	0	1	JGAF	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NC3CCCC3)O[C@@H]1CO2	95892202	MKXCVZPOTXSELT-RCZSKKKRSA-N	457.571	3.111	0	1	JGAF	
CN(C)c1ncc(-c2nc(=O)n(CC[C@@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1	96907448	IZLMIDCIDWPUFS-SFHVURJKSA-N	486.536	3.030	0	1	JGAF	
COc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(N[C@@H](C)C(=O)O)c2)c(OC)c1	96908630	JGEBQZOUIYKDTM-XEHSLEBBSA-N	466.512	3.019	0	1	JGAF	
CNC(=O)c1ccc(-c2nn[nH]n2)cc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C	143822218	CXDOYFDQZNMNSF-UHFFFAOYSA-N	468.525	3.037	0	1	JGAF	
CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(CS(=O)(=O)CCC(=O)OCC)cc2)ncn1	166798684	CRHLBPMNPVKVPS-UHFFFAOYSA-N	488.610	3.223	0	1	JGAF	
CC(C)[C@@H]1CC(=O)N[C@H](n2nc(C3CC3)cc2NC(=O)COc2cccc3c2OC(C)(C)C3)N1	209247571	HLWQLPKABLUSIP-BXKMTCNYSA-N	467.570	3.082	0	1	JGAF	
COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)N1CCOCC1	587769647	YTSLHIJGUQTCKV-QKFKETGDSA-N	493.373	3.458	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1	587841199	QNSLRAXHECFAGQ-QKKBWIMNSA-N	483.403	3.407	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc2)N1	587841595	RLICMMJJJDTBBR-HTGLOVNISA-N	485.375	3.137	0	1	JGAF	
COc1ccc(Cn2c(=O)c(C(=O)NCCc3ccc(OC)c(O)c3)cc3c(N)cccc32)cc1	1772651410	KYILXFNYCIDVJC-UHFFFAOYSA-N	473.529	3.327	0	1	JGAF	
CC(C)[C@@H](NC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(=N)[nH]ccc2c1	1911586545	FFQMZULIXKOVKA-XZOQPEGZSA-N	451.615	3.201	0	1	JGAF	
CO[C@@H]1C=CCCC=CC(=O)O[C@H](C(C)=C[C@H](C)C(=O)C[C@H](O)CC2CC(=O)NC(=O)C2)[C@H](C)C1	2356646326	XQRXLBIVVWVMSW-NHVGQNBISA-N	489.609	3.191	0	1	JGAF	
Cc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@H]3CNS(=O)(=O)Cc2ccccc2)n1	2356866566	WFURMCJYJZUEEI-ACRUOGEOSA-N	452.580	3.342	0	1	JGAF	
COc1ccc(CNC(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)C5CCC5)ccc4O[C@H]3[C@@H](CO)O2)cc1	61922791	QQFSWHWRRZLIPD-LFSKCEFNSA-N	480.561	3.135	0	3	JGAF	
COc1cc(CCNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc(OC)c1	790994	ZHUNHZCWKBAAGB-ILBGXUMGSA-N	496.608	3.033	0	1	JGAF	
CC(C)c1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCN2CCOCC2)cc1	4039227	RVPORSLWRCIOEI-AOYPEHQESA-N	464.610	3.416	0	1	JGAF	
Nc1cc(C2=NO[C@H](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)ccc1Cl	13489889	JNASBJFBNVLJII-FQEVSTJZSA-N	470.938	3.368	0	1	JGAF	
O=C1[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C[C@]12CCc1ccccc1C2	13765368	XALNSWJGDWVXQW-YGFVOSGVSA-N	457.570	3.311	0	1	JGAF	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)NCCc2ccc(F)cc2)C(=O)[C@]31C	15956439	NZRYVUZCFKOPIU-WZQKQDCOSA-N	478.524	3.099	0	1	JGAF	biogenic
CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(N4CCC[C@H](O)C4)nc3c2)n1	26501318	KQIRCFYMOINYJB-JKNJVXJCSA-N	468.579	3.119	0	1	JGAF	
CC(C)CCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C	27212381	JYXIUEFMDOHZNI-BESBDSHLSA-N	455.684	3.254	0	1	JGAF	
O=C(NN1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)[C@@H](c2ccc3c(c2)OCO3)C1	28866917	JXSSJBBIVDVWQQ-GOSISDBHSA-N	463.321	3.393	0	1	JGAF	
O=C(O)Cc1cc(=O)n(CC(=O)NCC2CCC(Nc3nc4ccccc4[nH]3)CC2)c2ccccc12	29128474	CBMWODJABVRBFB-UHFFFAOYSA-N	487.560	3.292	0	1	JGAF	
C[C@@H](N)CCCC[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCCC1	29568847	BWXYFPYACHVHRX-KNQAVFIVSA-N	474.671	3.473	0	1	JGAF	
C/C(=C/[C@@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@H]1OC(=O)/C=C\CC/C=C\C=C/[C@H]1C	33954400	OYOKHBHOTQDIPM-KXLAZJTASA-N	457.567	3.342	0	1	JGAF	in-vitro
C[C@H](CCC[C@@](C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	40164365	XZDHXPDYLPEFQI-SOEZCIRFSA-N	452.676	3.498	0	1	JGAF	endogenous,in-man
COc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Oc2ccccc2C)CC1	40940569	BAEDYIHFWIAZME-OAQYLSRUSA-N	476.577	3.104	0	1	JGAF	
NC(=O)CCn1c(=O)c(-c2cccnc2)nc2ccc(NCc3cccc(C(F)(F)F)c3)nc21	40955068	ATYHAUCRQSXPLR-UHFFFAOYSA-N	468.439	3.360	0	1	JGAF	
COC(=O)[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]12C	44220487	OMKABVJVKRUOQR-QTLRHIRESA-N	480.642	3.175	0	1	JGAF	
COCCCNC(=O)c1cnc(N2CCC(C)CC2)nc1-c1cc(OC)c(OC)c(OC)c1	82143369	GREXNWXBPKJQJR-UHFFFAOYSA-N	458.559	3.172	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	82198597	RHFVXLYHUILOIK-CPLUKWAASA-N	485.021	3.280	0	1	JGAF	
CC[C@@H]1Cn2c(c(NC(=O)CCc3cccnc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1	82208099	DZWMOCUZZFRUJS-OAQYLSRUSA-N	469.545	3.382	0	1	JGAF	
O=C(N[C@@H](CO)Cc1ccccc1)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1	82208404	GJJCLKGSDJTBRD-XPWALMASSA-N	454.567	3.179	0	1	JGAF	
O=C(Nc1ccc(N2CCOCC2=O)cc1)[C@H]1CCCCN1C(=O)Cc1ccc(Cl)cc1	84670429	DWSFRWHJBWETCH-OAQYLSRUSA-N	455.942	3.266	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95689105	RZEAXGTWPWCQSI-RNHFSVANSA-N	483.609	3.278	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95703065	FNDKWMIANAFXOJ-JBYIUTFZSA-N	454.571	3.020	0	1	JGAF	
O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NC3CCCCC3)O[C@H](CO)[C@@H]1O2	95901345	YJICSJBCLFBOIJ-YIPBLFEHSA-N	479.577	3.096	0	1	JGAF	
CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)cc1	98082526	XTKLYYHEGCRQOC-UHFFFAOYSA-N	482.949	3.476	0	1	JGAF	
CN1C(=O)[C@H]2ON=C(c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)[C@@H]2C1=O	101823134	PYKDDARTHOKJIR-LPHOPBHVSA-N	451.280	3.020	0	1	JGAF	
O=C(c1cc(Cl)ccc1-n1nccn1)N1C[C@H]2C[C@@H](C1)N(c1ncc3cc(F)ccc3n1)C2	144470362	HVXSUZLOKRFHBC-KDOFPFPSSA-N	463.904	3.354	0	1	JGAF	
CC[C@]1(C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)CCCN1S(=O)(=O)c1cccc2cccnc12	169294621	MLESUAMUQMNOHS-SOKAFXQBSA-N	483.634	3.224	0	1	JGAF	
COc1cc(OC)cc(N(CCN2CCN(C)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204150249	WZWCHRIODAFYKY-UHFFFAOYSA-N	487.608	3.433	0	1	JGAF	
COC(=O)[C@H](Cc1cnc[nH]1)N[C@]1(c2ccccc2)C(=O)Nc2ccc(-c3c(C)noc3C)cc21	219429399	BDAYZMHRAZINNQ-NVQXNPDNSA-N	471.517	3.251	0	1	JGAF	
COCc1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1	226105028	MDLQHBVCILBPSV-XBHMSOGKSA-N	454.836	3.467	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)c2ccccc2OCc2ccccc2)C1	299887004	YDYGJDKSFPGFPB-WPYKKVEZSA-N	454.567	3.162	0	1	JGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@H]5CC(=O)OC5(C)C)[nH]c4c3)cc2)CC1	586906907	GBIQVSKPPGVKRU-HXUWFJFHSA-N	461.566	3.372	0	1	JGAF	
COc1ccc(Cc2nc3ccc(OC(F)(F)F)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1	586956973	NBLPYQQVTWBFND-UHFFFAOYSA-N	471.457	3.082	0	1	JGAF	
NS(=O)(=O)c1ccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c2c1	587008789	WXJQQYLGYVDMOV-UHFFFAOYSA-N	475.324	3.409	0	1	JGAF	
O=S(=O)(c1cc(Br)cc(-c2nc3ccc(F)c(F)c3[nH]2)c1F)N1CCOCC1	587139913	SLTWUPNUSHAUIP-UHFFFAOYSA-N	476.274	3.431	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)CN3CCOCC3)c(=O)c3ccccc23)c(O)c1	587667065	GJQMTCKJCDXUFP-GOSISDBHSA-N	464.566	3.224	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)CC(=O)O)cc2F)N1	587724260	GMWJCVVCMOHWEJ-APBUJDDRSA-N	474.323	3.383	0	1	JGAF	
O=C1NC/C=C/CC2(CCN(C(=O)/C=C/c3ccccc3)CC2)C(=O)NCCOc2ccccc21	618016695	AEHQWZYVUGTJDU-GYIPPJPDSA-N	473.573	3.194	0	1	JGAF	
CCOC(=O)[C@H]([C@@H]1CCS(=O)(=O)C1)[C@@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1	962708686	KPVGMSJADNCCST-QLQCFAGPSA-N	455.617	3.019	0	1	JGAF	
Nc1nn2cccnc2c1C(=O)Nc1cn([C@@H]2CCNC2)nc1-c1cc(Cl)ccc1OC(F)F	1772609079	YZMIQTVIZUMJRU-GFCCVEGCSA-N	488.886	3.217	0	1	JGAF	
C[C@@]1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)C[C@H]1F	1772654589	XNWPHEQOESWIQQ-QVKFZJNVSA-N	490.465	3.053	0	1	JGAF	
COc1cccc(/C=C/C(=O)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1	1857602144	ZPUICEYBKFEFFD-VAWYXSNFSA-N	469.541	3.302	0	1	JGAF	
CN1C[C@@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(C)c3c2)CCC1=O	1857610908	PYJVKKCSZPEEPQ-QFIPXVFZSA-N	468.557	3.208	0	1	JGAF	
FC(F)(F)c1cc(N=c2[nH]c(-c3cncc(C(F)(F)F)n3)nc(=NCC3CC3)[nH]2)ccn1	1857774527	FUVOVGXLXPPLTC-UHFFFAOYSA-N	456.354	3.171	0	1	JGAF	
CC(=O)O[C@@H](C[C@@H](O)C(C)=CCOc1ccc(CCNC(=O)c2ccccc2)cc1)C(C)(C)O	2356338240	QLDSJOZIZGDKNT-RPBOFIJWSA-N	469.578	3.438	0	1	JGAF	
Cc1ccc(-n2c(=O)[nH]c3cc(C(=O)NC4CCN(Cc5ccccc5)CC4)ccc3c2=O)cc1	4793072	OLHDTJDANPPTJV-UHFFFAOYSA-N	468.557	3.382	0	3	JGAF	
CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(OC)c(OC)c1	6631755	VXJULRYZNZHBGK-IBGZPJMESA-N	496.568	3.129	0	3	JGAF	
COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(-c3ccc(OC)cc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	36386424	HWGIVSXPQGKOIX-DOUCHOMGSA-N	484.552	3.392	0	3	JGAF	
CC(C)(C(=O)N1CCC(CC(=O)O)CC1)[C@@H](NC(=O)c1ccc(C(=N)N)cc1)c1ccccc1	1485699	UPZSBIRXZBWTNA-QFIPXVFZSA-N	464.566	3.181	0	1	JGAF	
Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CC3CC3)c3ccccc32)n1	13561036	QWIJRDPSRHJFIY-SQHAQQRYSA-N	472.545	3.215	0	1	JGAF	
COc1ccc(OC[C@@H](O)CN2CCN([C@@H](CNC(=O)c3ccccc3)c3ccccc3)CC2)cc1	26165496	DUVOINUOAIPORF-LSYYVWMOSA-N	489.616	3.224	0	1	JGAF	
C[C@H](NC(=O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1)c1ccccc1	29470693	XEXSEVKNWZBLNW-GMAHTHKFSA-N	464.562	3.351	0	1	JGAF	
C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CC[C@H](O)[C@]21CO1	33955388	IZDJWRQGKKMEJW-MQUHNJTRSA-N	490.593	3.263	0	1	JGAF	
C/C(=C\[C@@H](C)CC/C=C/CC/C=C/C(=O)O)[C@H](O)[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1	40846775	KQMZBXBCURCJFW-RPQARYQGSA-N	477.598	3.086	0	1	JGAF	
COc1cc2c(cc1OC)C(=O)N1C=C(c3cccc(C(=O)NCCCN(C)C)c3)C[C@H]1C=N2	49807550	MKPYQWQIDRZAEG-FQEVSTJZSA-N	462.550	3.357	0	1	JGAF	
CCN1CCN(c2nc(NCCc3ccccc3OC)c3cc(OC)c(OC)cc3n2)CC1	82128734	YMFRWPXUAUPEQM-UHFFFAOYSA-N	451.571	3.452	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2OC)N(C(=O)CP(=O)(OCC)OCC)C1	82198735	XOMFJYRKFWHKTC-PMACEKPBSA-N	484.530	3.364	0	1	JGAF	
CCN1CCN(C(=O)Cc2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1	87723453	VIVMIDXUVLTISY-UHFFFAOYSA-N	485.592	3.285	0	1	JGAF	
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2ccccc2)C3)cc1	95575658	ZJTUKGNZFLSUBN-UHFFFAOYSA-N	486.576	3.320	0	1	JGAF	
O=S(=O)(c1ccc2c(c1)CCN2S(=O)(=O)c1cccc(F)c1)c1ccc2c(c1)OCCO2	95579225	NWDZKSLAHJQDFH-UHFFFAOYSA-N	475.519	3.181	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)N(C)C[C@@H]1C	95691701	GLJKQBVQGMWNRJ-GLDPYIMESA-N	453.583	3.304	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cncnc2)Oc2cc(-c3ccccc3)ccc2S1(=O)=O	95700918	NMRVLNAEBWXLOZ-OHUGHZGNSA-N	496.633	3.044	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95717025	NKLSEYRUEMFGSG-MSYCTHLASA-N	474.623	3.299	0	1	JGAF	
Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)NC4CCCC4)O[C@H]2CO3)no1	95893243	OWLQYYZEQLHDAT-HARLFGEKSA-N	496.564	3.065	0	1	JGAF	
Cc1nc(NC2=NCC3=C2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)cc(N2CCOCC2)n1	96172467	RVPWLDVQYWBWPZ-SIKLNZKXSA-N	487.608	3.102	0	1	JGAF	
Cc1cc(C)c(S(=O)(=O)NC[C@]23C=C[C@@H](O2)[C@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c(C)c1	100043163	JJIOOQFUBFXTKK-FIXDAVPBSA-N	486.977	3.057	0	1	JGAF	
COC(=O)c1sc(N2C(=O)C(=O)[C@@H](C(=O)c3ccc(C)o3)[C@H]2c2cc(OC)ccc2OC)nc1C	110813294	FILFMKFIQSFOCH-QZTJIDSGSA-N	498.513	3.313	0	1	JGAF	
C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)CCO)cc2c(=O)cc(N3CCOCC3)oc12	116734565	ZSSRTWRLQWTKMG-OAHLLOKOSA-N	487.503	3.145	0	1	JGAF	
CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4CCN(C)CC4)cc3)oc2c1	139385092	SRMDLRSQDHGXSX-GOSISDBHSA-N	461.566	3.371	0	1	JGAF	
COCC[C@@H](Oc1nc(-c2cc(OC)c(OC)c(OC)c2)cc2ncccc12)[C@H]1CNC(=O)C1	141885844	BMOIDQWKLFTNLC-OXQOHEQNSA-N	467.522	3.243	0	1	JGAF	
Cc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4cccc5c4OCO5)CC3)CC2)on1	147729645	CMSXGONDQZVASO-BGYRXZFFSA-N	454.571	3.142	0	1	JGAF	
COc1ccccc1N1CCN([C@@H](C)CN2C(=O)[C@H]3Sc4ccccc4[C@@H]3N(C)C2=O)CC1	169292241	DLIMQLKKPBESSE-RTFZILSDSA-N	466.607	3.315	0	1	JGAF	
Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1[C@H]2CC3C[C@@H]1CC(C(=O)O)(C3)C2	169314037	OQNBRAPNPVTKFV-NDEWWWAJSA-N	483.030	3.491	0	1	JGAF	
Cc1cc(CN2CC[C@@H](O)C2)ccc1C(=O)Cn1ccc(OCc2ccc(Cl)cn2)cc1=O	169711397	XHELLLUSGIYRMZ-OAQYLSRUSA-N	467.953	3.234	0	1	JGAF	
CC1=Nc2ccnn2[C@@H](c2ccc(Cl)c(Cl)c2)[C@H]1C(=O)N1CCC[C@H]1c1nnn(C)n1	169722967	DVWUKIIRGKCBKZ-SZMVWBNQSA-N	459.341	3.389	0	1	JGAF	
CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)c(OCC(=O)O)c3)C[C@H]2C)cc1	202416789	OFRDHMOHMSLPMJ-MRXNPFEDSA-N	482.986	3.490	0	1	JGAF	
COc1ccc2c([C@@]3(O)O[C@H](C=C(C)C)N4C(=O)[C@@H]5CCCN5C(=O)[C@@H]43)cn(CC=C(C)C)c2c1	238780018	CNPIKMVOSOTLMX-UCXAEWMPSA-N	479.577	3.286	0	1	JGAF	
N[C@@H]1[C@H](OCc2ccccc2)O[C@H](COC(=O)Nc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1N	253688329	NTQJVHGLALEUBV-WSGIOKLISA-N	477.561	3.417	0	1	JGAF	
CCOC(=O)c1cc(Br)c2[nH]c(-c3cc(CNS(C)(=O)=O)oc3C)nc2c1	586945082	VHDWWPFKXMEZFK-UHFFFAOYSA-N	456.318	3.120	0	1	JGAF	
CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cccc(S(N)(=O)=O)c2[nH]1	587141896	YRIIYGNESZMRCG-HNNXBMFYSA-N	474.967	3.069	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](C)n3ncc(I)c3C)[nH]c2c1	587181889	GZHLFONOIRTGST-GFCCVEGCSA-N	487.367	3.312	0	1	JGAF	
Cc1nn(CCS(C)(=O)=O)c(C)c1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587607849	OCEHVMHSDGMIMU-NZQKXSOJSA-N	456.520	3.127	0	1	JGAF	
Nc1ncnc2c1c(-c1cc(OC[C@@H]3CCO3)ccc1F)cn2[C@H]1C[C@@H](CN2CCS(=O)CC2)C1	653737760	VGNWOUPRNLJGIM-SCTDSRPQSA-N	499.612	3.003	0	1	JGAF	
CC(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](OC(=O)c4ccccc4)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C	653897412	IYGBNBCPYBAOPI-ZUOXHIKOSA-N	494.584	3.251	0	1	JGAF	
CCOC(=O)[C@]1(c2ccccc2C2OCCCO2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21	962647619	YBKSCOPBLWROTA-CVDCTZTESA-N	495.450	3.426	0	1	JGAF	
CCOC(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O	1772596635	AYYGFIULXFIMNJ-UHFFFAOYSA-N	462.554	3.237	0	1	JGAF	
Cc1[nH]nc2c1CN(C1=Nc3c(C(N)=O)cccc3[C@@H](NCc3c(F)cccc3C(F)(F)F)N1)C2	1857757523	WOVAFKFUVFDHBB-NRFANRHFSA-N	487.461	3.370	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@@]2(O)CC3=C4CC(=O)O[C@H](c5ccco5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O	2356699897	NEWCLZIYOMDVPL-LOCIJFGMSA-N	486.561	3.271	0	1	JGAF	
O=C1Nc2ccccc2C(=O)N2[C@H](c3ccccc3)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]12	15974643	FZELZWZIFQKHNL-KAOXLYBCSA-N	451.482	3.006	0	3	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)CC1CC1	61947795	OWJOIEFDHRCHNY-HOIFWPIMSA-N	499.574	3.458	0	3	JGAF	
COC(=O)C[C@H]1C(C)(C)[C@]2(O)O[C@]34C[C@@H]2C(=O)[C@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1	100074860	URGZBBCARSDFSL-OJXGBRHMSA-N	484.545	3.492	0	3	JGAF	in-vitro
O=C(C1=CNN2C1=N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CCN2CCC[C@H]2C1	263591915	HBWODEHDAGXJPE-SZMVWBNQSA-N	498.347	3.234	0	3	JGAF	
Cc1ccc(C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)cc1S(=O)(=O)N1CCCCC1	13141957	VFEMHNUNCWVVSM-HQRMLTQVSA-N	450.601	3.267	0	1	JGAF	
CC(=O)O[C@H]1CC=C(C)C[C@H]2O[C@@H]([C@@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3C(C)(C)OC(C)=O)[C@@]1(C)O	15160085	KQQHVEXNRNICRI-VLXVOHFWSA-N	478.582	3.259	0	1	JGAF	biogenic
CC(C)OCCCNC(=O)[C@@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O	16032806	BBFGNXCGGDKCHC-CJFMBICVSA-N	454.571	3.159	0	1	JGAF	biogenic
O=c1c(-c2ccc(F)cc2)c(-c2ccnc(NCc3cccc(F)c3)n2)n2n1CC1(C2)OCCO1	28357581	PDHUDSOTILRLBO-UHFFFAOYSA-N	477.471	3.421	0	1	JGAF	
NC1CCN(C(=O)OC[C@@H]2CCc3ccccc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1	28880281	ALKPVBIUIDGGPN-IBGZPJMESA-N	463.987	3.410	0	1	JGAF	
CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)O)c1	28895211	TUWGPTVZDXFRTK-IEBWSBKVSA-N	487.940	3.025	0	1	JGAF	
CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O	38852454	RWLDHKGRPLNPBN-DSJHTHEWSA-N	494.654	3.203	0	1	JGAF	endogenous,in-man
COC(=O)c1coc(CN2CCN(C(=O)C[C@@H](c3ccccc3)c3ccc(OC)cc3)CC2)n1	66251315	GIFZRBIHULSNGG-QFIPXVFZSA-N	463.534	3.336	0	1	JGAF	
CCN1CCN(C(=O)c2c(C)[nH]c(/C=C3\C(=O)N(CCCN(C)C)c4ccc(F)cc43)c2C)CC1	71282103	FAFZUSRTDZMONX-XLNRJJMWSA-N	481.616	3.387	0	1	JGAF	
O=C(NCCN1CCOCC1)c1cccc([C@](O)(c2ccc(Cl)cc2)c2cccnc2)c1	72184732	UJUWJBDKQLYUHA-RUZDIDTESA-N	451.954	3.081	0	1	JGAF	
COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-n5nccn5)ccc42)C3)cc1	72317084	TYYSKYJWHWZGJF-RUZDIDTESA-N	457.578	3.430	0	1	JGAF	
O=C(O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(O)nc3c2=O)cc1	73196573	RLOUNFJORIFCBI-UHFFFAOYSA-N	451.385	3.379	0	1	JGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](C)CO	82208960	GRQMXKOBHXGZOM-GJIPVNPESA-N	458.599	3.162	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(CC2CCOCC2)C[C@@H]1C	95679520	RHYACTBOEFTNMY-OSWQYVSFSA-N	487.641	3.268	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2OC[C@H](C)NC[C@H]1C	95691448	SLXXNDOTBOUXJA-SYJLOODJSA-N	484.553	3.153	0	1	JGAF	
Cc1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5cn(C)cn5)C[C@@H]34)cc2)c1	95873780	QKDZBPPOMHIQFZ-KYPHJKQUSA-N	480.634	3.009	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F	95900701	UWAUWNPQHFTMFN-ZBYDKNLWSA-N	486.515	3.404	0	1	JGAF	
CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3cccc(C(N)=O)c3)cc2C(=O)O)c1	96901577	CWBXGJURARGUFP-UHFFFAOYSA-N	495.557	3.434	0	1	JGAF	
COc1cc(NC(C)=O)c(I)cc1C(=O)NCCCCN1C[C@@H]2CC[C@@H]1C2	102896615	IEJXSWOYRBHKNQ-HUUCEWRRSA-N	485.366	3.253	0	1	JGAF	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1ccc(OCC(=O)N2CCC[C@@H](C)C2)cc1	103204484	SUCOXVPEAUWHQT-VOIUYBSRSA-N	470.566	3.295	0	1	JGAF	
CNc1cc(-n2nc(C(C)C)c3c(-n4cnc(-c5cnn(C)c5)c4)ccnc32)ccc1C(N)=O	169270709	UDFYSCOICYFDQS-UHFFFAOYSA-N	455.526	3.271	0	1	JGAF	
O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CCC[C@@]34CCOC4)cc2)C1	169701433	QFBZFIZKFHHYLO-SANMLTNESA-N	460.534	3.395	0	1	JGAF	
CCC(CC)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)N1CC(F)(F)C1	206692153	UZHGOWURUWWMQW-UHFFFAOYSA-N	472.483	3.092	0	1	JGAF	
COc1cc(C(F)(F)F)ccc1-c1n[nH]c(=O)c2cc(S(=O)(=O)Nc3ccncn3)ccc12	215520737	DRFIMWVBIZOEOS-UHFFFAOYSA-N	477.424	3.208	0	1	JGAF	
Nc1ccc(-n2c([C@@H](Nc3nc(N)nc(N)c3Cl)C3CC3)nc3cccc(Cl)c3c2=O)cn1	220871432	LIUHNIRUKPMEMB-INIZCTEOSA-N	484.351	3.187	0	1	JGAF	
CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CC(C)(C)c3cc(Cl)ccc32)CC1	261105046	HIEILZARBRLACF-SAABIXHNSA-N	456.052	3.440	0	1	JGAF	
COC[C@@H]1CCCN1c1ncc(F)c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1	261154844	PRLKEIDEQILENP-NBHGPNQESA-N	457.550	3.086	0	1	JGAF	
CN(CCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1)c1ccccc1	299882235	PJFGZHASXRXPDX-NOZRDPDXSA-N	479.625	3.299	0	1	JGAF	
COc1ccc(COc2ccc(Cn3c(=N)[nH]c4cc(-c5ccn(C)n5)cnc43)cc2OC)cn1	473215290	GUYRCSVNTIHWAI-UHFFFAOYSA-N	471.521	3.284	0	1	JGAF	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(Cl)c(Cl)cc4[nH]3)CC2)CC1	586955428	IFTJAKQQXPRNCX-UHFFFAOYSA-N	474.414	3.183	0	1	JGAF	
C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(S(N)(=O)=O)cc3[nH]2)C[C@@H](C)O1	586970389	YYTJILKASXOQHS-OKILXGFUSA-N	484.607	3.059	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2c1	587113418	JGJLTDZIBKSBGX-UHFFFAOYSA-N	479.488	3.362	0	1	JGAF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5nc(Br)c[nH]c-5n4)nc3n2)cn1	587127768	ALBMOZCAXHLOCK-UHFFFAOYSA-N	489.288	3.111	0	1	JGAF	
CCOC(=O)C1=C[C@H]([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(=O)N(C)C1=N	587341988	LBMOMMZIHABJAK-JVFUWBCBSA-N	466.465	3.204	0	1	JGAF	
CS(=O)(=O)c1cc2c(nc1O)CCC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587606658	IOSFNORSOJJTCH-XXBNENTESA-N	453.472	3.090	0	1	JGAF	
CCn1cc([C@@]2(CN3CCOCC3)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1	587756743	LTNHAQRBOBNXNF-SZNDQCEHSA-N	451.384	3.223	0	1	JGAF	
CCOC(=O)[C@@]1(CC(=O)c2cccc(OC)c2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962662818	IWGLHMVZSJRSAC-KAYWLYCHSA-N	476.529	3.373	0	1	JGAF	
CCOC(=O)CC[C@]1(c2cc(OC)c(OC)c(OC)c2)N[C@H](C(=O)O)Cc2cccc(F)c21	962900666	SFCVZRBFYWAGNI-BXKMTCNYSA-N	461.486	3.037	0	1	JGAF	
NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCSCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1	1857561767	GUQWKAAPVZSUBR-UHFFFAOYSA-N	496.536	3.395	0	1	JGAF	
COc1ccc2c(c1)OCc1c([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@H](C)F)n3)ncn1-2	1857569543	CYAFWASBLFLKTQ-HEHGZKQESA-N	454.462	3.420	0	1	JGAF	
CNC[C@@H]1C=CN(C(=N)NC2CCCCC2)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@@H](O)C(C(=O)O)=C3C1	2356350063	UEJVHWQFVBNHGA-QTJGRXIASA-N	456.631	3.077	0	1	JGAF	
CC[C@]12C=CCN3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1Oc1ccccc1)[C@@H]32	2356682132	FXGQSCPFAGCGFX-OVDSDOJBSA-N	490.600	3.157	0	1	JGAF	
CCOc1ccc2nc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4c(C)noc4C)C3)sc2c1	6577066	MSKFNISYLYJKEA-AWEZNQCLSA-N	464.569	3.339	0	3	JGAF	aggregator
C[C@H]1CCCC[C@H]1NC(=O)CN1C(=O)CSc2cc(S(=O)(=O)N3CCCCCC3)ccc21	13136696	XXZHHMOYJMVPKW-PKOBYXMFSA-N	479.668	3.385	0	3	JGAF	
CC(=O)N1c2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)c(Br)cc2C[C@H]1C	40450709	APAKKWHCEPBFHU-CQSZACIVSA-N	496.402	3.397	0	3	JGAF	
C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1	4382099	DYTVYVQUWZZJCP-NGYIFUPDSA-N	475.545	3.171	0	1	JGAF	
COc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2)cc1OC	8599804	HBCQAEDNFVNISM-OAQYLSRUSA-N	452.532	3.458	0	1	JGAF	
CN1C(=O)[C@@H](NC(=O)CCc2cccc(Cl)c2)N=C(c2ccc(C(N)=O)cc2)c2ccccc21	13487000	WQYOCDUTESWYIC-VWLOTQADSA-N	474.948	3.328	0	1	JGAF	
COc1cc(Cn2cnc3c(Br)nc(N)nc32)c(Br)c(OC)c1OC	14974561	ZPHYUOVEFQKPCV-UHFFFAOYSA-N	473.125	3.008	0	1	JGAF	
O=C1N(CCO)CCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1	26667602	YIZGWMMUCQTBCT-NOZRDPDXSA-N	487.019	3.403	0	1	JGAF	
C[C@@H](NC(=O)c1n[nH]c(NC(=O)c2ccccc2Cl)c1Br)C(=O)N1CCCCC1	28711951	DTXAXKCQNYGQOY-LLVKDONJSA-N	482.766	3.209	0	1	JGAF	
CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cc(-c5ccc(Cl)cc5)on4)c3)[nH]c2c1=O	29037360	KFTSTPKLPSPVSO-UHFFFAOYSA-N	451.874	3.043	0	1	JGAF	
CCCCCn1c(O)nc2cccc3nc4c(c1c32)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC	38390362	SEFCGEILTGZHAO-SANMLTNESA-N	474.517	3.325	0	1	JGAF	
O=S1(=O)CCCCN1c1nc(-c2noc(Cc3ccc(F)cc3)n2)c(O)c2ncccc12	40845132	GHCVXZBYNANXFA-UHFFFAOYSA-N	455.471	3.045	0	1	JGAF	
CCOc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Nc2ccccc2C)CC1	40943195	RLGVVBNMKYURAY-JOCHJYFZSA-N	489.620	3.445	0	1	JGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](C)O	82219041	OTVBRUCETWNBMQ-KTDTYTIISA-N	480.605	3.214	0	1	JGAF	
COc1ccc(CCCC(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NC[C@H](C)O)cc1OC	82220309	ZDTGLNUYFCGKRU-AJSBUHFISA-N	490.641	3.090	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)CC1CCCC1	95699520	RITCBQYUAQAIPZ-QINHECLXSA-N	489.476	3.340	0	1	JGAF	
O=C(NCc1ccccn1)[C@H]1[C@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1	95884597	PXBRKQJFGKGCEB-YDQUQSOGSA-N	496.611	3.104	0	1	JGAF	
CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4ccccc4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O	101009806	RBXJTRGTMYPRKK-HOFKKMOUSA-N	474.513	3.243	0	1	JGAF	
COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCCN1CCN(C)CC1	104251026	WNZJBPDPUYYFGD-UPVQGACJSA-N	471.001	3.194	0	1	JGAF	
CNc1c(C)c(C)nc2cc([C@@H]3CCCCN3C(=O)c3ccccc3NS(C)(=O)=O)nn12	147357504	MMRHRRDITCHEHQ-IBGZPJMESA-N	456.572	3.127	0	1	JGAF	
CNCC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(N[C@@H](O)c2cc(C3CC3)n[nH]2)c1	166989835	FFNTYBYFCVUFMF-FNZWTVRRSA-N	486.580	3.195	0	1	JGAF	
CCC[C@@]1(C(=O)OC)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	169296648	QPSDGQWNXJKTCR-DVAKJLRASA-N	494.544	3.068	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1ccc(C)cc1	169354089	HONZOYANONDYOS-SXWKCWPCSA-N	456.564	3.064	0	1	JGAF	
C[C@@H](CN1CCC2(CC1)C(=O)NC[C@@H]2c1ccc(F)cc1)NC(=O)c1cnc2ccccc2c1	198375085	VALMDDHRZJXVOR-FDDCHVKYSA-N	460.553	3.488	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2C[C@H](O)[C@@H](F)C2)c(-c2ccn[nH]2)c1	224355565	LEKCFEKJMQWMAB-RDJZCZTQSA-N	467.835	3.411	0	1	JGAF	
COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1ccnc(N2CCOCC2)c1	261133918	LQTWOFDOXCQGKW-NRFANRHFSA-N	476.533	3.243	0	1	JGAF	
CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)cc1	299883002	QQHFEVSIYXOYOA-ZDXQCDESSA-N	464.566	3.028	0	1	JGAF	
CCOC(=O)c1cc(Br)c2[nH]c(CS(=O)(=O)c3ccc(OC)cc3)nc2c1	586919904	AODWUCAYMIBGOG-UHFFFAOYSA-N	453.314	3.485	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@](Cn1nnc(C(=O)OC)c1C(=O)OC)(c1ccc(F)cc1)CC2=O	587466324	KGUHIRUUFRQXEV-VWLOTQADSA-N	497.479	3.209	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(S(=O)(=O)NCCC(=O)O)c2)N1	587839459	HAPACZLVWSEBEM-YUNKPMOVSA-N	485.375	3.139	0	1	JGAF	
CC(=O)Nc1ccc([C@@]2(CCC(=O)O)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1	962659296	DZRQXQQNLIHQOQ-UIOOFZCWSA-N	461.518	3.400	0	1	JGAF	
O=C(O)C1=C2SCCCN2c2ccccc2[C@@]12N[C@@H](C(=O)O)Cc1c2cnc2ccccc12	963217947	DTZRJOAPNRZZEE-CLOONOSVSA-N	459.527	3.330	0	1	JGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@@]3(CCCC[C@@H]3c3ccc(Br)cc3)N2C(=O)[C@@H]2CCCN12	963223003	PBKFXECXKHFDKO-LDQAXMLRSA-N	469.383	3.483	0	1	JGAF	
C[C@H]1C[C@H](Nc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccc(Cl)c(F)c2)CC3)CCO1	1772575590	GAEATSLEUUPQFD-GQWAEJPESA-N	463.941	3.050	0	1	JGAF	
COC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)[C@@H]4C=CC[C@H](C)C4)CCC[C@@H]3[C@H]2[C@H]1C	2356650813	RWWCRJCTYATQKZ-LPNHHJERSA-N	471.594	3.404	0	1	JGAF	
CN(C)CC(=O)N[C@@H]1C[C@@H]2O[C@@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2ccc(F)cc2)cc1	95868987	LKTXIGKVCVUKJZ-OYHZZYGJSA-N	470.585	3.169	0	3	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N1CCOCC1	4153769	ZIGBRGUTYGOGGB-IRLDBZIGSA-N	470.522	3.062	0	1	JGAF	
CCCCCC[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1	13375776	YUJXCNCSPRKCFX-JMJGKCIBSA-N	487.641	3.035	0	1	JGAF	biogenic
COc1cc(-c2oc3c(C(=O)O)c(C)c(C)c(O)c3c(=O)c2C(C)(C)O)cc2c1OCCO2	13462729	JVAGGFCMCPCCKJ-UHFFFAOYSA-N	456.447	3.488	0	1	JGAF	biogenic
CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)c1ccc(C(=O)N2CCCC2)cc1	13487649	KXVRSHZACRXESJ-UHFFFAOYSA-N	450.564	3.326	0	1	JGAF	
CN(c1ncccc1NCC1CC1)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1	13758746	KKUVDQZGPPXHMY-UHFFFAOYSA-N	496.637	3.497	0	1	JGAF	
C[C@@H]1C(=O)N(CCOCc2ccccc2)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F	14958879	NCQYCDSSEAOFGA-YLJYHZDGSA-N	477.527	3.030	0	1	JGAF	
COc1cccc(CC(=O)Nc2c(C(=O)N3CCN(c4ncccn4)CC3)oc3ccccc23)c1	20900556	PVSBSNQYIOPQCE-UHFFFAOYSA-N	471.517	3.375	0	1	JGAF	
O=C(NCCc1ccccc1)Nc1cc2c(cc1Cl)nc(O)n1nc(C(=O)O)c(C(=O)O)c21	29060953	XLQVMWYDKDWWBO-UHFFFAOYSA-N	469.841	3.002	0	1	JGAF	
CCCN(CCN1CCN(C(=O)c2n[nH]c3ccccc23)CC1)[C@@H]1CCc2c(O)cccc2C1	43122593	FWNRTOASMIUOIB-OAQYLSRUSA-N	461.610	3.296	0	1	JGAF	
CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@H](O)CN2c2nc(-c3cccc(Cl)c3)cs2)CC1	82194384	NZJDZFREJZWXLU-HKUYNNGSSA-N	479.002	3.140	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1	82219196	HYIHSARLSRIGFM-GRJZNYKUSA-N	456.583	3.235	0	1	JGAF	
O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(F)cc2c1=O	95578986	APDAPGJZSZBQGR-UHFFFAOYSA-N	465.481	3.225	0	1	JGAF	
COc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN[C@@H](C)CO3)c1	95688078	BCQFWAVPJHOPPW-SAHWJRBASA-N	470.570	3.433	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@@H](C)N(C)C[C@@H]1C	95688914	VNWCVAVKLIIMGX-GLDPYIMESA-N	489.638	3.232	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95733123	OYGLGTZFOSPOAJ-ZWPRVAANSA-N	459.612	3.015	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C(=O)N2C)O1	95891944	CWTLFDNKNGGUPO-CZTZKLFOSA-N	484.528	3.377	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccc(Cl)cc3)O[C@@H]1CO2	95892293	BALJBLZYDGZLCK-IEIRFRATSA-N	485.968	3.386	0	1	JGAF	
COc1ccc(CNC(=O)C[C@H]2C[C@H]3c4cc(NC(=O)CC5CC5)ccc4O[C@H]3[C@H](CO)O2)cc1	95899939	FBZRNJNTPVXCBG-LQZFSELZSA-N	480.561	3.135	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1cccc(Cl)c1	100405881	NXUBZENTAKDYCG-WOIUINJBSA-N	468.937	3.429	0	1	JGAF	
CCN1CCC(Nc2cc(Nc3cccc(Cl)c3)nc3c(/C=C4\NC(=O)NC4=O)cnn23)CC1	117815252	QUYPCSPJAVHSEC-ZDLGFXPLSA-N	480.960	3.203	0	1	JGAF	
CC[C@H](Sc1nc2nnc(C)c-2c(N)n1-c1ccc(Br)cc1)C(=O)NCCOC	138955272	VUZGQTVAWATYTJ-AWEZNQCLSA-N	479.404	3.054	0	1	JGAF	
O=C(Nc1nc2ccc(F)cc2s1)N1CCC(F)(c2ncc([C@@H](O)CO)cc2F)CC1	141070626	JFGARHZLCLWASX-HNNXBMFYSA-N	452.458	3.488	0	1	JGAF	
CC(C)[C@@H]1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CCN1	221276474	XVRFIUSGDOJQMI-FQEVSTJZSA-N	474.613	3.407	0	1	JGAF	
Cc1c(Cl)cccc1S(=O)(=O)N1CCCC[C@@H]1C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2	261159368	QOTYKOONJNXZFD-FAGOUYANSA-N	467.031	3.247	0	1	JGAF	
COC(=O)c1cc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2cn1	587107939	FKDNYASIXPERCY-OAHLLOKOSA-N	454.430	3.289	0	1	JGAF	
C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccc(F)cc1Br	653835866	QJJQUQTVHNLXRY-OAHLLOKOSA-N	494.405	3.032	0	1	JGAF	
COc1c2c(cc3c1[C@H](CC(=O)C[C@@]1(C)NCCc4nc5ccccn5c41)N(C)CC3)OCO2	962987147	USZKYRMFBNMORX-AFMDSPMNSA-N	462.550	3.011	0	1	JGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(=O)N[C@H](CO)Cc1ccccc1	1857547312	XOLZLJOTZOOONX-DJESZUOASA-N	495.664	3.011	0	1	JGAF	
CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCNC1=O	1857567658	LODYKNIUEHYGIE-FXSPECFOSA-N	473.658	3.246	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)CN1CCOc2ccccc21	1857615703	DNKNZENVLVBWHW-UHFFFAOYSA-N	470.533	3.168	0	1	JGAF	
COc1ccc([C@]2(O)c3c(ccc(C=C[C@]4(C)CC[C@@H](O)C(C)(C)O4)c3O)NC(=O)[C@@H]2OC)cc1	2356621911	UTNVYRJWGOKFBF-OCNKILFJSA-N	483.561	3.326	0	1	JGAF	
COCCCN1C(=O)[C@H](CC(=O)NCc2cccc3ccccc23)CC(C(=O)N(C)C)=C1C	61920978	QYXSPTPPMVZZEW-NRFANRHFSA-N	451.567	3.093	0	3	JGAF	
COc1ccccc1N1CCN(CCCSc2nc3sc4c(c3c(=O)n2N)CCCC4)CC1	13761030	DZOIGSPMCOMTEW-UHFFFAOYSA-N	485.679	3.364	0	1	JGAF	
CC(C)[C@H](NS(=O)(=O)CCCc1ccccc1)[P@@](=O)(O)C[C@H](C(=O)O)c1cccc(CN)c1	16052370	WFFOOKSVFDUPDH-FCHUYYIVSA-N	496.566	3.118	0	1	JGAF	in-vivo
COc1ccc([C@@H]2N[C@@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]32)cc1OC	20138432	CZJVYHPOKUZTGA-IMIIHFCZSA-N	482.533	3.032	0	1	JGAF	
CC[C@H]1O[C@@]2(C)[C@@H](O)[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)O[C@]1(C)[C@H]2OC(C)=O	28539463	QXCOFYWOWZJFEA-YJMRODJJSA-N	460.523	3.100	0	1	JGAF	in-vivo
NCCCCCCCCNc1ncnc2cc3c(cc12)ncn3[C@H]1CO[C@H](COP(=O)(O)O)C1	29552172	XPAYHVHAUQAXAU-SJORKVTESA-N	492.517	3.130	0	1	JGAF	
CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@@H](OC)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@@H]1C	34148690	WBLGUPWFEQAHGH-AVJIWGSISA-N	487.593	3.009	0	1	JGAF	
O=C(OCc1ccc(N2C(=O)CNC[C@@H]2C(=O)NCc2ccccc2Cl)cc1)c1ccccc1	73196985	XTBPVLOUVVCQDS-HSZRJFAPSA-N	477.948	3.318	0	1	JGAF	
CCOCCOc1cccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)c1	73197455	GJEUOGHJJUBVHW-UHFFFAOYSA-N	455.599	3.443	0	1	JGAF	
CCNc1nc(NCCCNC(=O)Cc2cc(OC)ccc2OC)nc2cc(OC)c(OC)cc12	82118647	SZAZBFDYPOVQBD-UHFFFAOYSA-N	483.569	3.257	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1	82219201	HYIHSARLSRIGFM-LPQSXTOPSA-N	456.583	3.235	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@H]1CN(C)C(=O)c1ccccc1F	95700035	LHLJVCCDNSVZMD-GGUMNFRJSA-N	492.551	3.275	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C)O3)cc1	95853594	RFICUQLTBWEIAN-YGKZAACZSA-N	470.570	3.121	0	1	JGAF	
O=C([C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1nccs1)N1CCCCC1	95879166	HHILDCNWKGENRX-NAMDQGSHSA-N	480.634	3.048	0	1	JGAF	
C[C@@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1)c1ccccc1	95885637	ZKOFYXRBCVEMOR-FRPFDOCJSA-N	467.566	3.095	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccnc1	95900579	OBJFROVCRIKTIC-LFSKCEFNSA-N	494.592	3.237	0	1	JGAF	
CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCCN2CCN(C)CC2)cc1	104231762	RXAITXBFEZMQSQ-VPUSJEBWSA-N	494.636	3.330	0	1	JGAF	
CN[C@H]1CCc2ccc(OCCNS(=O)(=O)c3cn(C)cn3)cc2[C@@H]1Cc1ccccc1Cl	143249928	IZQIHHSTTNUPGR-GMAHTHKFSA-N	489.041	3.291	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2N=CC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21	148050105	BCIUPRJQRIULJS-KRWDZBQOSA-N	456.865	3.269	0	1	JGAF	
CC(C)CC(=N)[PH](O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	169716024	RYEXVBZQNYPDBM-RTWAWAEBSA-N	460.511	3.245	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1CC[C@H](N)[C@@H](F)CO1	205641050	GVRONTFMKDHPGJ-OBJOEFQTSA-N	466.489	3.173	0	1	JGAF	
O=C(CO)N1CCC(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1	220365964	PUUUUWOMAPJRKA-UHFFFAOYSA-N	461.497	3.436	0	1	JGAF	
CCCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]2CC[C@@H]3C(=O)O[C@@H]4O[C@H](O)[C@@]21[C@@H]43	238751565	XMYXVLQEZYXOCY-GAGXSZLBSA-N	478.582	3.337	0	1	JGAF	
O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](n3ccccc3=O)CC2)C1	261150970	OWPZOIUERRHILB-HDICACEKSA-N	488.514	3.140	0	1	JGAF	
CS(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(C(=O)Oc4ccccc4)CC3)CC2)cn1	473104982	QXCOYYIBKPSJHY-WGSAOQKQSA-N	475.567	3.250	0	1	JGAF	
Cc1cncc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c12	586942084	ASBBUZDUYHFHHP-UHFFFAOYSA-N	474.178	3.312	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cccnc4[nH]3)cccc12	586944614	WUFSTASLRVRQSG-SFHVURJKSA-N	452.584	3.326	0	1	JGAF	
COC(=O)C1=NN(c2ccc(C(C)(C)C)cc2)C(=O)C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587436679	UDKAERCXPMACSR-DWXRJYCRSA-N	462.502	3.445	0	1	JGAF	
COC(=O)[C@]1(c2nc(N)sc2Br)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587613784	QEOWPNCTHUDFSP-BLVKFPJESA-N	477.292	3.224	0	1	JGAF	
COc1ccc(S(=O)(=O)NCC2(c3cccc4ccc(F)cc34)CC2)cc1N1CCNCC1	653727935	QIWNFXFIXRAXRJ-UHFFFAOYSA-N	469.582	3.407	0	1	JGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(C)CC1CCCC1	961948135	FHQWNGCBAQVBPZ-VBOOUTDYSA-N	477.605	3.174	0	1	JGAF	
CCCn1cnc2c1c(=O)n(CCCC[C@@]1(C)c3cc(OC)c(OC)cc3C[C@@H](C)N1C)c(=O)n2C	962570797	NTPFUWWSEZQQJK-CLYVBNDRSA-N	497.640	3.286	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc([C@@]2(C)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1	962922987	LCUFMMAORPGJMY-UKILVPOCSA-N	482.558	3.297	0	1	JGAF	
COc1ccc(Cl)c2c1CCN[C@H]2c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1N1CCCCC1	963269317	IGZGBLKVACHGKH-AOMKIAJQSA-N	479.046	3.439	0	1	JGAF	
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cc(-c3ccc(OC)cc3)on2)[C@H]1NC(C)=O	1857539378	RCCKBHJBUOMNPQ-QPTUXGOLSA-N	471.554	3.302	0	1	JGAF	
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)CO)n1	1857639566	BQBNPQXFWWIVER-UHFFFAOYSA-N	498.971	3.357	0	1	JGAF	
Cc1cc(/C=C2\CC(=O)NC2=O)ccc1OCc1csc(C2CCN(CC(C)(C)O)CC2)n1	1857639946	HDXGWTZYUMUJEK-YBFXNURJSA-N	469.607	3.411	0	1	JGAF	
Cc1ccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC(=O)N4CC[C@H](O)C4)[C@H](O)CC[C@H]3[C@]2(C)CO)cc1	2356321626	GJKBJBINUOJSSX-QNKNLBEZSA-N	488.625	3.081	0	1	JGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C(=O)[C@H]3O[C@@H](C)[C@@H]5CC(=O)[C@@H]4[C@]35C)C2)O[C@H](C)[C@@H]1O	2356551250	WOLJVUSLKTUJMB-BJGPPCOLSA-N	488.621	3.217	0	1	JGAF	
NC(=O)[C@H](Cc1ccccc1)N1CC[C@@H]2CN(C(=O)Nc3ccc(F)cc3)CC[C@H]2CC1=O	2356837107	LGTCZUPCVLNYRF-JQVVWYNYSA-N	452.530	3.015	0	1	JGAF	
CC(=O)N1CCC(N[C@@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@@]32CCC(=O)NCc2cccnc2)CC1	2356837550	LKTAUTNEYUIYOU-JZTSUELASA-N	484.685	3.415	0	1	JGAF	
O=C(Cc1cccs1)N1CCC[C@H](c2nc3n(Cc4cccc(Cl)c4)[nH]nc-3c(=O)n2)C1	103945927	XMQYDSCKJSVGHS-HNNXBMFYSA-N	468.970	3.178	0	3	JGAF	
COC(=O)[C@]12CCCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@@H]2CC(=O)N1CCSCC1	203456088	RTEZMPWNKGKZGF-CPJSRVTESA-N	472.607	3.236	0	3	JGAF	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1	4296918	PRLGDOUVYWFCBU-CBQOVEMMSA-N	471.941	3.234	0	1	JGAF	
CCCCS(=O)(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1	13746865	GSUGMORXDICRBA-YUXAGFNASA-N	461.536	3.395	0	1	JGAF	
CCOC(=O)[C@@H](C)Oc1cccc2c(=O)n(CCC(=O)Nc3ccc4c(c3)OCCO4)ccc12	29048358	VNQIMXQVIYMUCK-MRXNPFEDSA-N	466.490	3.132	0	1	JGAF	
COc1cc(C(F)(F)C(=O)N2CCC[C@H]2C(=O)OCCCc2cccnc2)cc(OC)c1OC	33989994	HSDTZYVQXVNSLK-SFHVURJKSA-N	478.492	3.366	0	1	JGAF	
CCC[C@](C)(O)[C@@H]1C[C@@]23C=C[C@]1(OC)[C@H]1Oc4c(OC(C)=O)ccc5c4[C@@]12CCN(C)[C@@H]3C5	40163009	LFYBMMHFJIAKFE-CNUVDNFDSA-N	453.579	3.383	0	1	JGAF	in-man
CCN1C(=O)N(C[C@@H](O)CN2CCN(c3ccccc3)CC2)C(c2ccccc2)(c2ccccc2)C1=O	40940105	KEVJBBXIIAWSNU-MHZLTWQESA-N	498.627	3.397	0	1	JGAF	
CCN(CC(=O)N1CCN(C2CCN(C)CC2)CC1)Cc1nc2ccccc2n1Cc1ccccc1	40943515	FLGLCLDVIXXHPF-UHFFFAOYSA-N	488.680	3.145	0	1	JGAF	
CS(=O)(=O)N1CCC(CCn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1	71295999	YJRWKOLRMSYZHE-UHFFFAOYSA-N	464.595	3.214	0	1	JGAF	
CN(C)C(C)(C)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82080994	IJHSKLRQLGECMD-IBGZPJMESA-N	479.533	3.295	0	1	JGAF	
COc1cc2nc(N3CCC[C@@H]3C(=O)OC(C)(C)C)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	82130051	BIIQRRVVOMQLBT-SJLPKXTDSA-N	485.585	3.038	0	1	JGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2	82166044	ICOSLTUTVTYBHC-TXTKFYIRSA-N	486.657	3.057	0	1	JGAF	
CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@H](NCc2ccccc2)CC(C)(C)O3)CC1	82167250	JFMIKAXSIDFOLQ-XMMPIXPASA-N	450.627	3.446	0	1	JGAF	
CCCCNC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)CNC(=O)OCc1ccccc1	82214010	XURLIMMHTOMVKR-RPWUZVMVSA-N	497.592	3.024	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)Cc2ccccc2OCc2ccccc2)C1	82219397	AAVFWKBFMYDHCA-FGCOXFRFSA-N	468.594	3.091	0	1	JGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1[C@@H](C)CC	82235467	NFXBOCCRUMWNSX-OYDLWJJNSA-N	486.657	3.283	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)Cc1cccnc1)[C@@H](C)CO2	95687709	WJVCIRMMRHPCSM-YDIMBITNSA-N	496.608	3.005	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccncc2)C[C@H]1C	95687796	XGJDEMLFYZDHTE-QZTZHPFYSA-N	454.571	3.046	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O	95700951	UYHVMFVJXJRMHG-RNHFSVANSA-N	496.633	3.044	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)C(=O)C1CCC1	95701233	KVAMXDDXXUCBEG-QZMQVMSPSA-N	469.557	3.366	0	1	JGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c2cccnc2)O3)cc1	95713342	YJJWOXPCFRGRTE-FHAGJXEFSA-N	488.588	3.444	0	1	JGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccccc1)O2	95823545	ZPQZMRPPCAYKJS-WOVHNISZSA-N	496.652	3.498	0	1	JGAF	
CCOc1cccc2c1O[C@]1(C)[C@@H](C(=O)Nc3ccc(OC)cc3)[C@@H]2NC(=S)N1CCOC	100303238	PJKVXSZJEWJYLU-YOSAUDMPSA-N	471.579	3.335	0	1	JGAF	
C[C@H](CO)C/C=C/[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	136462501	JDYBYLDAGNFGGW-JILQNROJSA-N	450.660	3.129	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](N)[C@@H](C(F)F)CC1	169699549	DHIUPTQHYLETQN-GWCFXTLKSA-N	497.522	3.465	0	1	JGAF	
Cc1nc(C)c2ncn(CC(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)c2n1	169707686	HAYNZBDIGITRPX-UHFFFAOYSA-N	469.509	3.033	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc21	225344921	NALXCSIISPAVNG-BVRBVLIYSA-N	483.326	3.217	0	1	JGAF	
C1=NCCNCCNCCN=Cc2ccccc2OCc2cccc(n2)COc2ccccc21	254135625	RLSBXSOHZBSBCX-UHFFFAOYSA-N	457.578	3.270	0	1	JGAF	
CN(CCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N1CCC1)CC2)S(=O)(=O)c1cn(C)cn1	473145369	RYLWJYKZAMHODN-FTJBHMTQSA-N	494.661	3.466	0	1	JGAF	
CCOC(=O)c1cc(Br)c2nc(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)[nH]c2c1	586938587	KQORWLITUCMKRQ-UHFFFAOYSA-N	455.334	3.184	0	1	JGAF	
Cc1nc(-c2ccccc2)sc1Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	587011751	MWIJUTCGJRCUEZ-UHFFFAOYSA-N	461.591	3.336	0	1	JGAF	
Cc1nn(CCS(C)(=O)=O)c(C)c1[C@]1(C)NC2(CC2)Cc2ccc(Br)cc21	961613940	IXIFLEWVYSGTFQ-LJQANCHMSA-N	452.418	3.249	0	1	JGAF	
CNC(=O)COc1c(C)cc([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1C	962706365	XHUQVJBVMSKKBX-HKUYNNGSSA-N	454.420	3.274	0	1	JGAF	
CNC(=O)c1cccc(Nc2ncnc(N3CC(OCc4ccc(OC(F)(F)F)cc4)C3)n2)c1	1772576317	JPXAFRDTVDKTPC-UHFFFAOYSA-N	474.443	3.279	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C3CC3)nc2)C[C@H]1c1ccc(Cl)s1	1772650075	ULPQORYWXOJNRZ-KRWDZBQOSA-N	481.043	3.284	0	1	JGAF	
COc1ccc(OC)c([C@@H](C)n2cnc3ccc(-c4ccccc4S(N)(=O)=O)cc3c2=O)c1	1857577760	PHUPQQXOHADNPR-OAHLLOKOSA-N	465.531	3.337	0	1	JGAF	
Cc1ccc(S(=O)(=O)N2C[C@@H](Cc3ccccc3)C(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1	1857591316	RZJQJIJVOWVWRZ-OAQYLSRUSA-N	484.599	3.299	0	1	JGAF	
COc1cc(N=c2[nH]c(N)c(C(=O)c3cc4ccccc4oc3=O)s2)cc(OC)c1OC	1857750053	WUHGNRMBKMVAHI-UHFFFAOYSA-N	453.476	3.254	0	1	JGAF	
Cn1cc(CN2C(=S)N(CC3CCCCC3)[C@@H]3[C@H]4C[C@@H](O)[C@@H](OC4=O)[C@@H]32)c2ccccc21	2356849613	PXGDHHMFCUSMRW-OKKOYFSCSA-N	453.608	3.205	0	1	JGAF	
CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2ccc(SC(F)(F)F)cc2)C1	61903276	REHMJWHSLMXMNF-KRWDZBQOSA-N	452.520	3.397	0	3	JGAF	
CCCCC(=O)N(C)c1c(C)nc2ccc(C(=O)Nc3cccc(NS(C)(=O)=O)c3)cn12	61930981	OBHUHWNSBIHZGV-UHFFFAOYSA-N	457.556	3.420	0	3	JGAF	
CCOC(=O)[C@H]1CCCN(C(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3c2c2ccccc2n3C)C1	8595523	LHKVEZLTEUYKOF-KRWDZBQOSA-N	488.544	3.301	0	1	JGAF	
Cc1ccnc(CNC(=O)Cc2c(C)ccn(NCCc3cc(Cl)ccc3F)c2=O)c1F	29040420	ZSOPUPVHVPYPGI-UHFFFAOYSA-N	460.912	3.437	0	1	JGAF	
COc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Oc2ccc(C)cc2)CC1	40938349	SLWJHXJEIKSPLO-OAQYLSRUSA-N	476.577	3.104	0	1	JGAF	
O=C(Cc1nnc(-c2cccc(Cl)c2Cl)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1	45386837	LYOYUQQGMMPFIF-UHFFFAOYSA-N	473.320	3.488	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCCC2)CC[C@@H](N[C@@H]2CCOC[C@@H]2F)C1	66074969	KSGBTFMNFMXQIG-DGRUKKKHSA-N	463.638	3.290	0	1	JGAF	
O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NC1CCS(=O)(=O)CC1)C2	95593004	PQJRGXNSZFFVEJ-ZWDAVXSWSA-N	485.572	3.101	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1nccs1)[C@@H](C)CO2	95686758	ZZMCFFRZGQWNAI-LLGFUMIMSA-N	474.627	3.498	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)Cc1ccccn1	95699707	LGBKPTDNIBKABS-XLNZFTOWSA-N	450.583	3.396	0	1	JGAF	
CCCN(C)C[C@@H]1Oc2ncc(-c3cccc(C(=O)N(C)C)c3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95714811	RQQVQMOOESMTFD-GLDPYIMESA-N	482.625	3.012	0	1	JGAF	
C[C@@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2C(=O)C1CC1)c1ccccc1	95867446	IDKFZZGVLVORTA-DUVDYXJLSA-N	487.600	3.193	0	1	JGAF	
CCN1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1cccc(OC)c1	95879147	UFSHBIPBYQDRPR-VHCQPULKSA-N	477.605	3.114	0	1	JGAF	
Cc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@H](NC(=O)Nc2cccc(Cl)c2)[C@H](CO)O1	95907935	APSVDPZHEKUSQF-UFYCRDLUSA-N	482.002	3.047	0	1	JGAF	
O=C1[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@@H](C4)[C@]3(O)C[C@@]12CCc1ccccc1C2	100797340	XALNSWJGDWVXQW-HNTGQZGLSA-N	457.570	3.311	0	1	JGAF	
Cc1ncc2cc(C(=O)Nc3cc(C(=O)N[C@H](CCN)c4ccccc4)ccc3Cl)c(=O)[nH]c2n1	103250276	YBASBPWQGVPOIX-HXUWFJFHSA-N	490.951	3.352	0	1	JGAF	
O[C@](CSC(=S)N1CCN(c2ccccc2F)CC1)(Cn1cncn1)c1ccc(F)cc1F	103264763	PDQMACLLZLTBMD-QFIPXVFZSA-N	493.580	3.424	0	1	JGAF	
COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NCCN(C)C)c2c1C	118821264	FVTQAVXRXDMCOS-CYBMUJFWSA-N	475.546	3.114	0	1	JGAF	
O=C(NCCOc1ccccc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1	168398881	FUKKSEJRPRNGPT-UEQSERJNSA-N	451.611	3.002	0	1	JGAF	
NC(=O)[C@H]1CCN(CCO[C@H]2C[C@H]3C[C@H]2CN3c2ncnc3scc(-c4ccccc4)c23)C1	223010224	HVROVLUPBMYTLG-HUUJSLGLSA-N	463.607	3.149	0	1	JGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)CNc2cccc3[nH]ccc23)cc1OC	299831348	OCUODAIRZKFFDF-KRWDZBQOSA-N	461.584	3.305	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	299874864	CAUSHHAALRCVCL-FSIQSTJISA-N	469.626	3.173	0	1	JGAF	
COc1ccc2nc([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)[nH]c2c1	586953719	YHQQOAPYDRCBFA-IBGZPJMESA-N	460.556	3.424	0	1	JGAF	
O=C(CCn1c(O)nc2ccccc2c1=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587661653	QNDGZAJCJJEHKJ-UHFFFAOYSA-N	456.433	3.349	0	1	JGAF	
CCN1N=C(C(=O)O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3	587771905	UJWWVRDYHWFVEW-CWKPULSASA-N	476.302	3.375	0	1	JGAF	
COC(=O)CC(CC(=O)OC)(C(C)=O)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587808552	ONIWKSXIQHYNES-JEOXALJRSA-N	458.324	3.039	0	1	JGAF	
CC(C)n1cc(C(=O)c2cc(NC(=O)Cn3cc(C(F)(F)F)nn3)ccn2)c2cnccc21	1772652141	UYDQAMVNHHREEJ-UHFFFAOYSA-N	457.416	3.492	0	1	JGAF	
C[C@@]1(c2ccc(S(=O)(=O)Nc3ccccc3)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O	1857534186	GCFUKQCOGJOOID-DEOSSOPVSA-N	499.495	3.416	0	1	JGAF	
Cn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cn1	1857606237	AWJKEZBLMFXELX-IFXJQAMLSA-N	476.325	3.398	0	1	JGAF	
O=C(N[C@H]1CCCC[C@@H]1O)[C@@H]1CN(Cc2ccc(-n3cccn3)cc2)c2ccc(F)cc2O1	1857751122	DETFARFLYDJSRM-SSPYTLHUSA-N	450.514	3.199	0	1	JGAF	
CC=C(CCO)C(=O)OC(C)(C)[C@]1(Cc2cc[nH]c(=N)c2)Cc2cc3ccc(=O)oc3cc2O1	2356293300	FXXXILWHRJTRFZ-SANMLTNESA-N	464.518	3.167	0	1	JGAF	
C[C@@H]1C=CC(=O)O[C@@H]1C=C[C@](C)(O)[C@@H](C[C@@H](O)C=CC=CC1CCCCC1)OP(=O)(O)O	2356716721	VVULKSCKRBKZQX-PRHVIBFZSA-N	470.499	3.333	0	1	JGAF	
C[C@@H]1C(=O)[C@H](C)[C@H](Nc2ccccc2C(=O)O)[C@H](C)[C@@H](c2cc(O)cc(O)c2)OC(=O)C[C@@H]1O	2356764396	FJQZRIZEYZKFCA-CNHUFKAMSA-N	471.506	3.103	0	1	JGAF	
COc1cc2c(=O)n(Cc3ccco3)c(=O)n(CC(=O)c3ccc(Br)cc3)c2cc1OC	2498545	URALDBVFJRJZEU-UHFFFAOYSA-N	499.317	3.467	0	3	JGAF	
CSCC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)c1nc2ccccc2[nH]1	6144096	URFOTEPCPAOMQK-OAQYLSRUSA-N	488.635	3.116	0	3	JGAF	
Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@@H]1c1cc(C(=O)NCc2cccnc2)no1	61906347	QZSIFRIWCSCJNW-GOSISDBHSA-N	450.543	3.398	0	3	JGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1	788375	MFLDAVJNCBKEBJ-UZRJDKGSSA-N	482.577	3.481	0	1	JGAF	
COc1cc([C@@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc(OC)c3O[C@H]2CO)ccc1O	967729	NIOAGUZTTGFPGK-ZCYQVOJMSA-N	494.452	3.467	0	1	JGAF	biogenic
Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CC(=O)N1CCN(c2ccc(F)cc2)CC1	8611349	SDNINSBPBKKHIT-UHFFFAOYSA-N	459.525	3.292	0	1	JGAF	
O=C(O)c1ccc(NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NCP(=O)(O)O)cc1	13900386	JDKUZYYBXRCCFM-OAQYLSRUSA-N	454.419	3.326	0	1	JGAF	
CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1	27097552	RFLQJGASGWLMCH-FCHUYYIVSA-N	466.578	3.376	0	1	JGAF	
CCOC(=O)COc1c(C)c2c(c(OCOCCOC)c1C/C=C(\C)CCC(=O)OC)C(=O)OC2	28824050	LWSWIUMKRBQIJH-FRKPEAEDSA-N	494.537	3.049	0	1	JGAF	
CC(C)C[C@@H](NC(=O)OCc1ccccc1)[P@@](=O)(O)O[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O	29328701	KUUHEZDFPLMXFM-UHOSZYNNSA-N	486.502	3.491	0	1	JGAF	
C/C=C(/C)C(=O)O[C@H](c1cc(OC)c2c(c1)OCO2)[C@H](C)OC(=O)[C@](C)(O)[C@H](C)OC(=O)CCC	34783940	ZNTRAPMOQBZBJU-ZPMOYIQCSA-N	494.537	3.389	0	1	JGAF	
O=S(=O)(Cc1ccccc1)N1CCC(N[C@H](c2cnccn2)c2ccc(F)cc2F)CC1	72184311	DWAJXOVGIYDMII-QHCPKHFHSA-N	458.534	3.428	0	1	JGAF	
O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(NC(=O)c4cccc5ccccc45)n3)cc21	73219115	LOPSXLUFHHAEOK-UHFFFAOYSA-N	452.518	3.242	0	1	JGAF	
O=C(N[C@H]1CCCCNC1=O)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2	82181839	JLKAPMYIHZCKRZ-XZOQPEGZSA-N	496.652	3.214	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N[C@H](C)CO)c1	82213213	ACBYFKVUYUYIPW-OUOWLKGYSA-N	498.620	3.298	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cc(F)cc(Cl)c2)[C@H](N)CC3)c1	88260789	TZUWOGMFUBWXDE-FGZHOGPDSA-N	493.004	3.170	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)Cc1ccccn1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95687972	ZHTWHZLVOPBLSL-YDIMBITNSA-N	496.608	3.005	0	1	JGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CC1CC1)O2	95713892	XCZLIFOMEKVHBR-NXMSCROESA-N	481.593	3.236	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCc3ccccc3F)CC[C@H]21	95797924	ZXWNELSBOUURIZ-CKUXNOBLSA-N	495.551	3.261	0	1	JGAF	
CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC(Cc3ncccn3)CC2)CC1	117609411	SHZUEKWJLMUZLZ-BGYRXZFFSA-N	483.642	3.027	0	1	JGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(Cc3ccc(F)c(C#N)c3)CC2)C1	118803995	QANLPBPAEYOOIU-UHFFFAOYSA-N	495.566	3.421	0	1	JGAF	
COc1cc2cc(OC)c1/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/c1ccc(O)c(c1)O2	135755156	NUYJJSYIZAZKPD-AMMQDNIMSA-N	495.576	3.234	0	1	JGAF	
CN1CCN(c2ccc(Nc3nc4c(Nc5ccccc5S(C)(=O)=O)cccn4n3)cc2)CC1	148200399	MLDSOIRRMCMRDT-UHFFFAOYSA-N	477.594	3.372	0	1	JGAF	
C[C@@]1(F)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Cn2cc(C(N)=O)c3ccccc32)C1	148385966	XZMAIBWFMDVMJN-YADARESESA-N	488.922	3.178	0	1	JGAF	
CCCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1Cl	203850170	YPXDMVURRXDAIK-UHFFFAOYSA-N	485.997	3.363	0	1	JGAF	
CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]23[C@H](/C=C/C[C@@H](C)C[C@@](C)(O)/C=C\[C@H]3O)[C@@H]1O	257555288	UMHVFKLUODBPSC-FTGVNCBCSA-N	451.607	3.311	0	1	JGAF	endogenous,in-man
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(Br)cc(C(=O)O)c2[nH]1	586946958	WSSJVAQQLKBGHC-CYBMUJFWSA-N	494.367	3.456	0	1	JGAF	
COc1cc2c3c(c1)O[C@H](c1c(N4C[C@@H](C)O[C@H](C)C4)nc4ccc(C)cn4c1=O)[C@@H](C2)C3=O	587439992	XZEITIZHQLAIRO-NFWJLZOXSA-N	461.518	3.114	0	1	JGAF	
C[C@@H]1C[C@@]23C[C@H]4C(C)(C)[C@@]5(C[C@]4(CN2C1=O)N(C)C3=O)C(=O)Nc1cc2c(cc15)OC(C)(C)C=CO2	653779739	WRPJAPNHUBUNQP-WDWWPNLESA-N	491.588	3.208	0	1	JGAF	
C[C@@]1(CN2C(=O)c3ccccc3S2(=O)=O)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21	962958217	NRIPDOCMCZGUAP-NRFANRHFSA-N	480.508	3.417	0	1	JGAF	
C=CC(=O)Nc1ccccc1[C@H]1CCNc2c(C(N)=O)c(-c3cc(OC)c(OC)c(OC)c3)nn21	1772621014	LPFFQSHDXZSJSR-QGZVFWFLSA-N	477.521	3.204	0	1	JGAF	
Cn1ncc(Br)c1-c1coc(C(=O)N[C@@H]2CNC[C@H]2c2ccc(F)c(F)c2)c1	1857550947	UUSGUNAIYOBCNR-BLLLJJGKSA-N	451.271	3.206	0	1	JGAF	
O=C(O)[C@H]1C2CCC(CC2)[C@@H]1N=c1[nH]c(-c2c[nH]c3ncc(F)cc23)cn(CC(F)(F)F)c1=O	1857553506	FOMGAEJMZIVGJV-VOGSPBGVSA-N	479.434	3.211	0	1	JGAF	
CC1=C(C)[C@H](O)[C@H]2C=CC[C@@H](C)C[C@@](C)(O)C=C[C@@H](O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]13	2356382263	UMHVFKLUODBPSC-FDFJFLTGSA-N	451.607	3.311	0	1	JGAF	
CC(C)=CC(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@@]1(O)[C@@H](O)[C@@]1(C)CC[C@@H](O1)C(C)(C)C=C[C@H](C)C2=O	2356524615	LWBOLXISYJZCPC-FVMXPXHASA-N	450.572	3.078	0	1	JGAF	
CC(=CCn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)C2=C(CC[C@@H]1C)C(C)(C)[C@@H](O)C[C@H]2O	2356800425	QBJZKFVAHPCQAC-FGFYRLLUSA-N	454.639	3.449	0	1	JGAF	
Cc1ccc(N2CCN(C(=O)c3nn(C)c4c3CS(=O)(=O)c3ccccc3-4)C[C@@H]2C)cc1	8588284	KQTOGDIUVRAJON-KRWDZBQOSA-N	450.564	3.034	0	3	JGAF	
CCOc1c(OC)cccc1[C@@H]1CN2C(=O)CN(CCOC)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21	2128452	HYYYVYGPHMSIBG-UZTOHYMASA-N	477.561	3.253	0	1	JGAF	biogenic
O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(-n2c(=O)c(O)nc3ccccc32)cc1	8586481	TXSFZZFJHAGVGO-UHFFFAOYSA-N	454.530	3.486	0	1	JGAF	
COc1ccc([S@@](=O)c2ccc([C@H](C(N)=O)N3CCN(C4CCCCC4)CC3)cc2)cc1	26380084	JDMLRAOKSMUFSO-GPNASLBKSA-N	455.624	3.339	0	1	JGAF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4ccc5cc[n+](C)cc5c4)cs3)[C@H](C)[C@H]12	26716414	BBGLWQMELPAARM-GWIYSAMLSA-O	468.580	3.034	0	1	JGAF	
NCCCNCCCCCCCCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1	27653035	HWEXTFVHGUUGHA-RUZDIDTESA-N	468.642	3.129	0	1	JGAF	
Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)[nH]c2ccccc2c1=O	28979709	LFRRZGITASIXTB-QHCPKHFHSA-N	467.525	3.063	0	1	JGAF	
CC[C@H]1C2=C3[C@@H](CC[C@H]4[C@@H](OC)OC[C@](C)([C@@H]34)N(C(=O)OC(C)(C)C)C2)[C@@H](CO)[C@H]1CO	33913612	CUOPYDNUVVZISO-XVHGSPPPSA-N	451.604	3.194	0	1	JGAF	
COCCOCc1ccc2cc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)ccc2n1	40935672	HOAKHHWOQWLUCC-UHFFFAOYSA-N	484.520	3.270	0	1	JGAF	
COc1ccccc1CC(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1	43064641	QHYJAWUVFKMSLX-QHCPKHFHSA-N	450.535	3.154	0	1	JGAF	
CC[C@H](C)[C@@H]1NCCCCCCCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O	73195860	RDONEVHLXOBAHH-SCDRESIJSA-N	472.674	3.036	0	1	JGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1O	82065490	AIZKJMCGJGYZDH-ZJOUEHCJSA-N	463.575	3.162	0	1	JGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)NC)CC1(CCCCC1)O2	82180369	HJXGGPTWPIMSLB-FPOVZHCZSA-N	461.603	3.392	0	1	JGAF	
O=C(NC[C@H](O)c1ccccc1)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1	82196836	PIHUEDWFPDKJOA-SGNDLWITSA-N	462.546	3.362	0	1	JGAF	
CC(C)=CC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NCc2ccccc2)C1	82201320	YLWQJBUEVUQIQA-UHFFFAOYSA-N	485.544	3.152	0	1	JGAF	
O=C(/C=C/Cc1ccccc1)N[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5	89465060	KEYYWKJLTWUQSG-BIVZKPHISA-N	486.612	3.240	0	1	JGAF	
CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H]1C	95661478	YIYNHBKARVHKQG-STSQHVNTSA-N	488.629	3.493	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95700643	LNRIBOHVYUDTIQ-SELNLUPBSA-N	489.638	3.174	0	1	JGAF	
COc1ccc(CN2C[C@@H](c3nn4c(C5CCOCC5)ncc4c(=O)[nH]3)[C@@H](C)C2)c(Cl)c1	142296774	YDFZIUUYKZFPCS-KBXCAEBGSA-N	457.962	3.209	0	1	JGAF	
COC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O	169304393	UNXUVQNLDIFJJL-DNVJHFABSA-N	460.530	3.388	0	1	JGAF	
O=S(=O)(CCO)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)c(F)c1	205509676	RUIBOINVBBNTJI-FXAWDEMLSA-N	483.993	3.104	0	1	JGAF	
Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@H](c1ccc(Br)o1)OCC3	209535940	NFIWFDOGPJDOQU-IBGZPJMESA-N	456.296	3.181	0	1	JGAF	
COc1cc2nc(-c3cc(C(N)=O)cc(C(F)(F)F)c3)nc(N3CCOCC3)c2cc1OC	299868278	ZONBDBSYIRAYPB-UHFFFAOYSA-N	462.428	3.268	0	1	JGAF	
CCOC(=O)C1=CN(C2CC2)C(=O)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587333859	CXTKGGCQRVNKAX-WIOPSUGQSA-N	451.450	3.471	0	1	JGAF	
CCS(=O)(=O)C1CCN(C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)CC1	653801581	CWBGLSKJFPRUNU-ICDZXHCJSA-N	470.635	3.123	0	1	JGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1[C@@H](C)C1CCCC1	961789170	RJORGJNKVIWKRJ-QQMCDRLVSA-N	477.605	3.246	0	1	JGAF	
Cc1c(O)ccc2c1[C@]1(C=CN(C[C@@H]3CCCO3)C(=O)[C@@H]1Cc1ccc(F)cc1)N[C@H](C(=O)O)C2	963473741	SVKWXPDBNURUEP-GHIUXRNCSA-N	480.536	3.028	0	1	JGAF	
COC(=O)N1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)CC1	1772627730	OQMILKADYMXVNT-JOCHJYFZSA-N	493.539	3.274	0	1	JGAF	
CC(C)=CC[C@]12Oc3cc4c(c(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc12)C[C@@H](O)C(C)(C)O4	2356682632	ZLKLBRDQEVVKPJ-WVQWTBLQSA-N	454.475	3.080	0	1	JGAF	
COc1cc([C@@H]2CN3C(=O)CN(CCCO)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C	2133419	WZNKHIBOTIKUOW-WTYVLRPYSA-N	491.588	3.378	0	1	JGAF	biogenic
CCCCn1c(SCc2cc(=O)n3ccccc3n2)nc2ccc(N3CCOCC3)cc2c1=O	2976394	ZECGPZHVKNLFOV-UHFFFAOYSA-N	477.590	3.333	0	1	JGAF	
C[C@@H](C(=O)N1CCCCC1)N1CC[C@H](N(C)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O	14950130	FZSKIUMTPMSWHZ-KKSFZXQISA-N	478.014	3.116	0	1	JGAF	
CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCOC)CC(=O)N32)cc1OC	15955742	SNXSQPOQZIZRPL-QFQXNSOFSA-N	477.561	3.297	0	1	JGAF	biogenic
COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N2CCCCC2)cc1	25997579	LBZPYIWLWZOBDY-KSNOWIBYSA-N	466.534	3.278	0	1	JGAF	
CC(=O)O[C@H]1OCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2c(c1)N[C@@H]1C=CC=C[C@@H]1S2	27208081	ICAMPLIGNURBFB-DAVWKSMJSA-N	485.606	3.006	0	1	JGAF	
O=C(N[C@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@H]12)/C(=C/c1cccs1)NC(=O)c1ccccc1	59242609	KTZBSMNIDRHAES-ATIKGZCNSA-N	490.581	3.387	0	1	JGAF	
CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)(C)C	64675855	IJVMSMRIOSLRIP-WNOPAQSVSA-N	478.637	3.022	0	1	JGAF	
NC(=O)NCc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1	72106250	HGTBEBAYXNNEDQ-SANMLTNESA-N	487.641	3.276	0	1	JGAF	
COc1ccc(NC(=O)N[C@H]2C(=O)N(CCC(C)C)c3ccccc3N(CCN(C)C)C2=O)cc1	72177009	LPGHVRUYPHPZBN-QHCPKHFHSA-N	481.597	3.173	0	1	JGAF	
COCC(=O)NCC1CCN(c2nc(NCc3cccs3)c3cc(OC)c(OC)cc3n2)CC1	82119355	NCDLOHSWIOJIFF-UHFFFAOYSA-N	485.610	3.300	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)c1ccccn1	95709112	DMVKAYHWAUNMSU-JXQFQVJHSA-N	474.561	3.136	0	1	JGAF	
CCCN(C)C[C@@H]1Oc2cc(-c3ccccc3OC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95717200	HSEYXKASNYGPAI-JXQFQVJHSA-N	476.639	3.473	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H]1CN(C)C	95821399	FGAUMIDRFZKAFX-SEPYTNNBSA-N	472.561	3.180	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccc1	95899458	CNQYPUUXWXGXIM-RLCNXLTRSA-N	450.535	3.126	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccn1	95901369	NEIYJWUOHWDBGR-IFPZXYOKSA-N	494.592	3.237	0	1	JGAF	
Cc1nc(-c2ccccc2)sc1C(=O)[C@@H]1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1	100269941	IKRZRJHXPDGMHK-UXHICEINSA-N	495.626	3.464	0	1	JGAF	
Cc1nc(C2(O)CN(C)C2)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1	103249681	UPIIHDCKFDHMSR-CQSZACIVSA-N	481.557	3.089	0	1	JGAF	
CCN(CC)[C@@H](CNC(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO	116372115	YWFGTIGZVCACAJ-QHCPKHFHSA-N	450.539	3.068	0	1	JGAF	
COCOCCN1C(=O)CC[C@@H]1COc1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2	143354412	RBACGNNWDNNAQU-QRQCRPRQSA-N	451.441	3.456	0	1	JGAF	
Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(S(C)(=O)=O)cc2)c2cc[nH]c2c1=O	146483804	YWWZBXQRIIQHTD-UHFFFAOYSA-N	472.544	3.133	0	1	JGAF	
COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnn(C)c2)nc1	205153294	GRWXYVACNOJJLZ-HSZRJFAPSA-N	491.527	3.016	0	1	JGAF	
COc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](OC)CO3)cs2)c1F	221393181	DBGJSVWMGMAFQG-OAUYIBNBSA-N	493.536	3.277	0	1	JGAF	
Cc1cc(-c2n[nH]c3cc(NC(=O)NCc4cccc(NS(C)(=O)=O)c4)ncc23)ccn1	261111441	IDJBSMOHLCKEPB-UHFFFAOYSA-N	451.512	3.022	0	1	JGAF	
CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@H](C)C[C@@H]3OC(=O)[C@H](CNc4ccc(C)c(C)c4)[C@H]3[C@H](O)[C@]12C	299876623	FZXCGERPOHBZPP-BUPKTMRGSA-N	487.593	3.163	0	1	JGAF	
COc1cc([C@H]2Oc3cc(O)cc(O)c3[C@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)ccc1O	587414638	WPIVBHUNYLJDIP-RCZVLFRGSA-N	463.442	3.266	0	1	JGAF	
CC(C)(C)OC(=O)N1C[C@@H]2CC3(C[C@H](C1)N2)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1	587596706	RDWAGBGGKOTAEI-JPYDSJLBSA-N	452.507	3.464	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)NCCC(=O)O)cc2)N1	587842274	TXSPPGKMXXJNEW-MPBGBICISA-N	485.375	3.139	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2S(=O)(=O)N2CCOCC2)N1	587842695	WNVVUNWLRXHZAQ-ZUOKHONESA-N	469.376	3.233	0	1	JGAF	
O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@H](c2cccc3[nH]nc(I)c23)N1	963237205	WZKGIABXTUOVQZ-FUHWJXTLSA-N	470.270	3.404	0	1	JGAF	
O=C(C1CCN(c2cc(N3CCOCC3)ncn2)CC1)N1CCC(Oc2ccc(Cl)cc2)CC1	1857550191	WKOSPHRLXAVNBO-UHFFFAOYSA-N	486.016	3.253	0	1	JGAF	
CNC(=O)c1nnc2ccc(-c3ccc(OCCN(C)C)nc3)cc2c1N[C@@H](C)C1CCOCC1	1857757690	OZTQOWSECIHVKD-KRWDZBQOSA-N	478.597	3.219	0	1	JGAF	
CS(=O)(=O)CCCOc1ccc2c(c1)O[C@H](COc1ccc(CCC(=O)O)c(F)c1)CC2	1857764535	AWBMZPOCIDXPIX-FQEVSTJZSA-N	466.527	3.429	0	1	JGAF	
COc1ccc(CNC(=O)[C@@H]2CCC[C@H](NC(=O)c3nc4ccccc4s3)CN(C)C(=O)C2)cc1	2356302590	ZLQSJKYKSJZZHC-MOPGFXCFSA-N	494.617	3.368	0	1	JGAF	
O=C1CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)O1	33705461	NPQRWONBFBVDFV-OVVROFLCSA-N	464.562	3.155	0	3	JGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](NCc1ccc(OC)cc1)CC1(CCN(C(C)=O)CC1)O2	758304	ITNSKCAQWWTZQT-DHLKQENFSA-N	495.620	3.190	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N2CCOCC2)c(OC)c1OC	772165	HMJFICSCTCJXBN-ICSRJNTNSA-N	460.914	3.316	0	1	JGAF	
COc1cc(OC)cc(-c2cc3cnc(NCCCO)nc3nc2NC(=O)NC(C)(C)C)c1	13647900	QOTKZBTTZSPMNH-UHFFFAOYSA-N	454.531	3.423	0	1	JGAF	
COC(=O)[C@@H](NC(=O)N1CCc2nc(COc3ccccc3)c3c(c2C1)CO[C@@H](C)C3)C(C)C	13817488	IKTPRBGLVCQHBB-XDHUDOTRSA-N	467.566	3.387	0	1	JGAF	
COc1cc(N(C)CCCNC(=O)N[C@H](CCCCN)C(=O)O)c2nc(C(C)(C)C)ccc2c1	28640009	XDNMDQJSRRBYQE-LJQANCHMSA-N	473.618	3.249	0	1	JGAF	
COC[C@@H]1CCCN1Cc1ccc(C(=O)N(CCc2ccccc2OC)[C@@H]2CCNC2)cc1	28823669	NOQHHDCNSWECFD-RPBOFIJWSA-N	451.611	3.353	0	1	JGAF	
COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1C1CCN(CCO)CC1	43197849	GFWISHMJFARXKB-UHFFFAOYSA-N	453.518	3.100	0	1	JGAF	
Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2ccc(CC(=O)O)cc21	95565127	YKNZGOSWPPSVJA-QGZVFWFLSA-N	479.968	3.145	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C	95679431	ZMVFIDDWBBZNAJ-HOIFWPIMSA-N	486.638	3.498	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95679665	JFPPLBDEZKVONP-MFEFFIJZSA-N	459.587	3.168	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95701382	SRWCIXUXRZGSNR-JBYIUTFZSA-N	464.628	3.281	0	1	JGAF	
COc1ccccc1NC(=O)N[C@H]1C=C[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@H]1CO	95864973	XNNPHUWWMNRDCG-CWDLOFLHSA-N	493.604	3.373	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCc3cccc(F)c3)CC[C@H]21	95889331	AIJCDTFJRLMPMH-FJIJXJHWSA-N	495.551	3.261	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1	95899437	QASCAURSKJYGLB-YALMDMJRSA-N	450.535	3.126	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccncc1	95899504	SPCZIFPZIHTQNA-YXOQKGKWSA-N	488.544	3.427	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1F	95899760	FVSXWSDVGHMFPH-YPLHNQGHSA-N	491.519	3.174	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)Nc3ccc(Cl)cc3)O[C@@H]2CO)cc1	95906142	GMTJVRYCDPGUFT-CEWLAPEOSA-N	482.002	3.047	0	1	JGAF	
O=C(N[C@H]1[C@H]2C[C@H]3C[C@@H]1C[C@](C(=O)O)(C3)C2)C1(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1	100066636	DVRJUYYCTLYDFA-AGTFTFTASA-N	492.542	3.151	0	1	JGAF	
CC(=O)O[C@@H]1OC(=O)C=C1[C@@H](O)C[C@@H]1[C@@](O)(CO)CC[C@@H]2[C@@]1(C)CC[C@@H]1C(C)(C)CCC[C@@]21C	100784080	QNZZHRCSGTYEAW-XEACNYHBSA-N	478.626	3.492	0	1	JGAF	endogenous,in-man
N=C(N)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5	136062523	OXMFRRNLCDTMRQ-WNQFUHBBSA-N	470.573	3.051	0	1	JGAF	
COC(=O)CCC(=O)O[C@H](C)C[C@@H]1CC[C@@H]([C@H](C)Cn2cc(-c3cccc(NC(C)=O)c3)nn2)O1	141327931	DSFDJNCRHRERNO-RVLCIERPSA-N	486.569	3.362	0	1	JGAF	
Cc1ccc(CN2C(=O)CSC[C@H]2C(=O)N2CCC[C@@H](CNC(=O)OC(C)(C)C)C2)cc1	169345816	YAPKFWKTRVYXOR-PMACEKPBSA-N	461.628	3.202	0	1	JGAF	
CC[C@H]1[C@@H](O[C@]2(C)OC[C@H](C)C[C@@H]2O)C[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	169621668	JKGBDBUDRNEAEG-HGZVIJNLSA-N	480.686	3.486	0	1	JGAF	
Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3OCCCO)cc2)no1	169696201	NWMQIOZGEVKNNX-VXKWHMMOSA-N	477.517	3.305	0	1	JGAF	
CN1CCN(c2ccc(-c3cccc(OC[C@H](O)CN4CCc5ccccc5C4)c3)cn2)CC1	219725061	CWTUSQUQKHEUAH-AREMUKBSSA-N	458.606	3.298	0	1	JGAF	
COc1cc(C)cc2cc(-c3c(CNCC4CC4)c(CN4CCNCC4)n4ncnc(N)c34)sc12	220393095	YICOQNPWMAVVBP-UHFFFAOYSA-N	491.665	3.415	0	1	JGAF	
CCC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)nc3c2C(=O)N(CC)CC(C)(C)O3)cc1	225327661	BJUJOAHTXAUOBY-KDURUIRLSA-N	479.581	3.493	0	1	JGAF	
CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N1CCC[C@H]1C(=O)O	261077210	BBMBOQSWYMFNGF-HNNXBMFYSA-N	461.515	3.035	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@@H](O)c1ccccc1	299875630	DFMQXZJLEHLUOV-YFNKSVMNSA-N	491.613	3.453	0	1	JGAF	
Cc1cn(-c2ncc(-c3cn([C@@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cn2)cn1	473082095	GCWKPLVSTRZKQS-LJQANCHMSA-N	486.433	3.451	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3c(C)c(Br)cnc3[nH]2)C(C)C)cc1	586933101	MRAHZUCZYHXJKZ-KRWDZBQOSA-N	494.415	3.341	0	1	JGAF	
O=C1CSC[C@@H](c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)N1	587044545	XYZDLOJSNNBVAZ-HNNXBMFYSA-N	456.471	3.287	0	1	JGAF	
COc1cc2c3c(c1)O[C@@]1(c4ccccc4C(=O)c4cc(C(=O)O)c(C(=O)O)cc41)[C@@H](C2)C3=O	587451890	RYYFMBDJWOACRQ-AFMDSPMNSA-N	456.406	3.327	0	1	JGAF	
CCn1nc(C)c([C@@]2(CC(=O)C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587758087	PICPRRUSJVKPQM-WSVYEEACSA-N	466.351	3.331	0	1	JGAF	
CCOC(=O)C1CC(=O)C([C@]2(C3CC3)N[C@H](C)Cc3cc(Br)c(F)cc32)C(=O)C1	587796442	KGKHRNQHYGHZAZ-QSXVOOFKSA-N	466.347	3.455	0	1	JGAF	
CC[C@@H]1C=C(C(=O)N[C@]2(C(=O)O)C[C@@H]2CC)[C@@H]2CC[C@]3(NCCc4ccc(C(=O)N(C)C)cc43)[C@H]2C1	962927397	QREHRNLSYTUBKW-VIORFFKISA-N	493.648	3.481	0	1	JGAF	
CN(C)C(=O)c1ccc2c(c1)[C@]1(C=C(C(=O)O)N(C)C=C1OCc1ccccc1Cl)NCC2	962928604	SEOFIZUBLHEQLO-VWLOTQADSA-N	467.953	3.355	0	1	JGAF	
Cc1ccc([C@@H]2CN(c3ccc(C(F)(F)F)nn3)CCN2C(=O)C2CCS(=O)(=O)CC2)s1	1772628260	VIUXWLLDBJZMRC-HNNXBMFYSA-N	488.557	3.080	0	1	JGAF	
COc1ccc(OC)c(CCN=c2[nH]c3cnc(-c4cccc(NS(C)(=O)=O)c4)cc3n2C)c1	1857606791	KASKUTKMXYWWSN-UHFFFAOYSA-N	481.578	3.101	0	1	JGAF	
CC1(C)C=Cc2c(ccc3c2NC(=O)C(C)(C)C=CN2C(=O)C4=CCCN4C(=O)[C@H]2CC3=O)O1	2356716850	AAHYGZUPDVSZOC-GOSISDBHSA-N	461.518	3.263	0	1	JGAF	
COCCC[C@@H]1Oc2cc(CCCO)c(OC)cc2[C@H](O)[C@@H]1[C@@H]1COc2ccc(OC)cc2[C@H]1O	2356769413	DDVUMQRREVTSTA-VPXPBUPBSA-N	488.577	3.208	0	1	JGAF	
CCOC(=O)[C@]12CCCC3=C1N(CCC3)C(=O)[C@@H](CC(=O)NCc1ccc(OC)c(OC)c1)C2	203472479	SIBZLKDBKGMJAN-SIBVEZHUSA-N	470.566	3.340	0	3	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@@H]1C(=O)NCCN1CCOCC1	4151968	URYXBSMGSUFCMX-NOZRDPDXSA-N	467.566	3.024	0	1	JGAF	
CC[C@@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	4205372	LBYFVQUGAFGHDS-BPAFIMBUSA-N	462.930	3.345	0	1	JGAF	
COc1ccc(C[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C(=O)N2CCC(O)CC2)cc1	29056716	CJZCUTDJUNMIPM-QFIPXVFZSA-N	455.942	3.154	0	1	JGAF	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1	29213178	ZUEGJMCYNMSGIZ-MRXNPFEDSA-N	461.994	3.358	0	1	JGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@@H]3CCC[C@@H](N4CCOC4=O)C3)cc2)cc1	29572091	HVGJVSYGPSRPHL-WOIUINJBSA-N	488.562	3.105	0	1	JGAF	
CCc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1	73200584	HEKRYOXGMAACSE-UHFFFAOYSA-N	477.587	3.278	0	1	JGAF	
COc1cc(-c2nc(N3CCC[C@@H](C(N)=O)C3)ncc2-c2nc(C)c(C)o2)cc(OC)c1OC	82167085	ILFVJPXXJSJMBP-OAHLLOKOSA-N	467.526	3.143	0	1	JGAF	
CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@H](O)CN2c2nc(-c3ccc(Cl)s3)cs2)CC1	82195843	LHHRVAUCSNPUOK-ZFWWWQNUSA-N	485.031	3.202	0	1	JGAF	
O=C(N[C@H]1CCC[C@@H](C(=O)N2CCC(N3CCOCC3)CC2)C1)NC12CC3CC(CC(C3)C1)C2	84758405	UUFHVENEHOFQFE-NXQTYZQJSA-N	472.674	3.136	0	1	JGAF	
Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c3ccc(C(=O)O)cc3n(C)c(=O)c21	95561241	UTXZGMNRTHXBLO-GOSISDBHSA-N	463.513	3.010	0	1	JGAF	
COC1CN(C(=O)c2c(NC(=O)c3ccccc3OC(F)(F)F)sc3c2CCOC3)C1	95562308	ODIBENRIUVELIZ-UHFFFAOYSA-N	456.442	3.443	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C)[C@H](C)CO3)cc1	95691139	NCKJLHVNZDVZFX-GGUMNFRJSA-N	469.582	3.383	0	1	JGAF	
C[C@@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	137499400	JNMALBXXJSWZQY-RMLSTIEYSA-N	452.676	3.355	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2CCC[C@H]2CNS(=O)(=O)c2cccc(Cl)c2)c2ccccc21	148217134	WCAKBDOCTYIRJJ-HNNXBMFYSA-N	475.958	3.196	0	1	JGAF	
O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@H]1CCS(=O)(=O)C1	169697232	NXQJYLDOIPIWNN-SESVDKBCSA-N	476.639	3.095	0	1	JGAF	
CC[C@](O)(c1nnnn1Cc1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1)C(F)(F)F	221607494	WUDOPQXWPIFCFE-NRFANRHFSA-N	474.418	3.335	0	1	JGAF	
COc1cc(C(=O)N2CCC3(CC2)Cc2cn(C(C)(C)C)nc2C(=O)N3)nc2c(OC)cccc12	261164068	RMBYNQGFWQRMHV-UHFFFAOYSA-N	477.565	3.164	0	1	JGAF	
O=C(Nc1ccc(F)cn1)c1ccc(S(=O)(=O)Cc2cc(OC(F)(F)F)ccc2O)nc1	261164782	RQZYHMJWVQZGFE-UHFFFAOYSA-N	471.388	3.446	0	1	JGAF	
COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(N2CCC(=O)NC2=O)c1	299837515	QWNVJARHHLZSNV-UHFFFAOYSA-N	459.462	3.041	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@@H]2O)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1	299876449	FSEUJIDOJNKHPO-ACESQOTJSA-N	490.641	3.232	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)cc(Br)c3[nH]2)[C@@H](C)O)cc1	586937229	LHKXDYASGQBTCW-RFAUZJTJSA-N	474.764	3.388	0	1	JGAF	
CS(=O)(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2c1	586943807	FZOBWQQGDGWKOY-UHFFFAOYSA-N	461.590	3.216	0	1	JGAF	
O=S(=O)(Nc1ccccc1-c1nc2c(S)nc(S)nc2[nH]1)c1ccc2c(c1)OCCO2	586949895	FRDYBSDKDDEYKF-UHFFFAOYSA-N	473.561	3.169	0	1	JGAF	
CC1=C(c2ccc3nc([C@H](C)n4ncc(I)c4C)[nH]c3c2)NNC(=O)C1	587181710	AEWRBCOYYAHUMH-NSHDSACASA-N	462.295	3.037	0	1	JGAF	
O=C(O)Cn1cc(I)c(-c2nc3cc(OC(F)(F)F)ccc3[nH]2)n1	587184590	DHODZNILJDMXBN-UHFFFAOYSA-N	452.130	3.014	0	1	JGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2OC(=O)[C@H]1CN1C(=O)c2ccccc2C1=O	587391480	MRAFPZWIIBZXMN-XHCCPWGMSA-N	468.465	3.269	0	1	JGAF	
Cc1ccc2nc(N3CCOCC3)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1	587793617	RPSNYLNOHYTQKU-QKKBWIMNSA-N	487.373	3.365	0	1	JGAF	
COC(=O)[C@]1(CC(=O)c2ccc3c(c2)OCO3)N[C@H](C)Cc2ccc(F)c(Br)c21	587831994	ARRVXVXYAXRBBI-WSVYEEACSA-N	464.287	3.492	0	1	JGAF	
COc1ccc2c(c1OC)[C@@](C)(C1=CC(=O)N(c3nn(C(C)=O)c4ccccc34)C1=O)N(C)[C@@H](C)C2	962622823	CLTHEELQNBBFGK-KUNJGFBQSA-N	488.544	3.305	0	1	JGAF	
Cc1cc2c(cc1O)[C@H](c1ccc(O[C@@H](C)C(=O)O)c(Br)c1)N[C@H](C(=O)O)C2	963529800	YNOSWOHTPBTSMV-RNCGHPTOSA-N	450.285	3.003	0	1	JGAF	
O=C1C(=O)N(CCN2CCN(NCc3ccccc3C(F)(F)F)CC2)c2ccc(Cl)cc21	1772616494	KNFNEOCIXQAEOF-UHFFFAOYSA-N	466.891	3.211	0	1	JGAF	
C[C@H](O)[C@@H](O)c1cnc(N2CCN(C(=O)Nc3nc4ccc(Cl)cc4s3)CC2)c(F)c1	1772634357	SCJNXDFXVQPIED-APPDUMDISA-N	465.938	3.252	0	1	JGAF	
CC1CCN(C(=O)[C@H](C)[C@@H]2CC[C@]3(C)CC[C@H](NC(=O)c4cnccn4)[C@H](C)[C@H]3[C@H]2O)CC1	2356308813	AOVBWVQZAXZXIZ-CFKHUKAYSA-N	456.631	3.293	0	1	JGAF	
COC[C@H]1[C@@H](c2cc3c(cc2OC)OCO3)[C@H]2c3c(c(OC)c4oc(=O)ccc4c3OC)O[C@H]21	2356443625	RLJAWBOFZBTOPL-CDJXCDLFSA-N	468.458	3.452	0	1	JGAF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C	2356532637	ROPIWDGDGKMOOV-SHEZCSJGSA-N	460.611	3.123	0	1	JGAF	
C[C@H](CO)CCC[C@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356636532	LOHYQIICSUGJLE-MZQBBKDUSA-N	452.676	3.353	0	1	JGAF	
CC(C)C[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N[C@@H]1CCCc2ccccc21	6577205	NPXLKOSCHJDLOI-UXHICEINSA-N	471.579	3.018	0	3	JGAF	aggregator
CS(=O)(=O)N[C@@H]1C[C@@H]2O[C@@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(/C=C/c2ccccc2)cc1	95793574	FFZFTVQJOAUCIN-HERMWPSXSA-N	471.619	3.405	0	3	JGAF	
CC(=O)N1N/C(=C2/C(=O)N=c3ccc(Br)cc3=C2c2ccccc2)C[C@@H]1c1ccco1	103767986	LBCYQRCFAOESDK-PAYQVUOSSA-N	476.330	3.153	0	3	JGAF	
CC(C)CN1C(=O)[C@@]2(CC(=O)N(C)[C@@H]2c2ccccc2)c2cc(-n3cc(CN(C)C)nn3)ccc21	203470405	NZEBWNHJOXVPNB-VPUSJEBWSA-N	472.593	3.173	0	3	JGAF	
COc1cc([C@H]2Oc3c(O)ccc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)c3[C@@H]2CO)ccc1O	14613244	ODFCTVKAFKIYJI-BSTGMLCMSA-N	466.442	3.434	0	1	JGAF	endogenous,in-man
COC(=O)C/C=C/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1	27564635	XRXALXNTJFCJCI-KGOMSZLASA-N	470.484	3.425	0	1	JGAF	
CSc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)[C@H](O)c4ccccc4)C[C@@H]2C(=O)N3)cc1	33623279	KRVPEAQYDMRRFQ-DNQXCXABSA-N	487.581	3.414	0	1	JGAF	biogenic
O=C1OC(c2ccccc2)(c2ccccc2)[C@@H]2CN(C(=S)NCCN3CCCCC3)CCN12	40421254	HXDHOQFJVRNWGS-QHCPKHFHSA-N	464.635	3.427	0	1	JGAF	
NC(=O)c1cccc2c(NCc3ccc(NC(=O)c4cc(C(F)(F)F)[nH]n4)cc3)ncnc12	68245990	SNBMLCRFYZAAAX-UHFFFAOYSA-N	455.400	3.335	0	1	JGAF	
CCC[C@@]1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O	95590067	RAPDHNBJGHCCBN-XDHUDOTRSA-N	471.005	3.464	0	1	JGAF	
CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)CCC)cc2OC[C@@H]1C	95680618	UKEAFYTVWYISJO-FGSXEWAUSA-N	476.618	3.351	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2ccc(F)cc2)C[C@@H]1C	95688096	VUTYONDHYAABPO-WOGXIUBCSA-N	485.556	3.431	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C	95689357	FSHTZNFJOZLSSX-MDOVXXIYSA-N	459.509	3.403	0	1	JGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c2ccncc2)O3)cc1	95700622	WGSGXVSODFBLEX-DFIYOIEZSA-N	488.588	3.444	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95710093	JFHVJEMAJAKKSY-YVHKJVDXSA-N	478.586	3.130	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)Cc1cccnc1	95729866	GZXGVCWGUQOPSM-KHCICDEESA-N	450.583	3.396	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95733228	BEUJQTDXAJTLJD-PKZJSCAISA-N	472.607	3.261	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccc(F)cc3)O[C@H]1CO2	95889008	DTVQAHBPPDFSER-NWSQWKLXSA-N	498.555	3.054	0	1	JGAF	
O=C(C[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95907331	ODZIZKRXUNFMGF-WXFUMESZSA-N	452.551	3.134	0	1	JGAF	
Cc1ccc(CNn2c(=O)c(C3=NS(=O)(=O)c4ccccc4N3)c(O)c3ccccc32)cc1	101033572	SFLXBRMOPXRKTQ-UHFFFAOYSA-N	460.515	3.320	0	1	JGAF	
C[C@H](CCC[C@@](C)(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	118924993	LAAPHFOFJAOLPG-FKDLEUIOSA-N	450.660	3.418	0	1	JGAF	
O=C(Nc1ccc(C(F)(F)F)cn1)N1CC=C(c2ncc(-c3nc(CO)no3)cc2F)CC1	149643775	PBLUIFBSZGGQAL-UHFFFAOYSA-N	464.379	3.498	0	1	JGAF	
Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)(C)C)[C@@H]3c3ccccc3OCCO)cc2)no1	169695012	MGJSEZZFSOTNSR-RTWAWAEBSA-N	477.517	3.305	0	1	JGAF	
C=[S@](=O)(NC)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1	169729132	OGDXSGNUCLMRSH-AUOLZGSSSA-N	456.538	3.343	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3S(=O)(=O)c1cccc(C)c1	195157218	OTDOBGJYCZOIBG-TXTKFYIRSA-N	456.564	3.064	0	1	JGAF	
C/C=C(\C)C(=O)O[C@H]1CC[C@@H]2[C@H](OC(=O)C=C(C)C)[C@]3(OC)OC(=O)C(C)=C3[C@H](O)[C@]2(C)[C@H]1C	238784087	PRVPRVWGQQSUNW-MXZYZDNJSA-N	476.566	3.385	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Cl)c(F)cc4[nH]3)cccc12	586937789	UFINDOYGFIFKTN-GOSISDBHSA-N	489.960	3.470	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1	587172102	ZWSLDFYTUGXMQY-NRFANRHFSA-N	488.566	3.020	0	1	JGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc3c(c1)OCCOCCOCCOCCO3)O2	587408876	PDFVFFMMTQKCKZ-RUZDIDTESA-N	457.523	3.279	0	1	JGAF	
COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC(=O)N1CCOCC1	587594083	KTOIAJRICUQQTG-SQHAQQRYSA-N	491.496	3.341	0	1	JGAF	
CCOC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)c1cc(-c2ccc(OC)c(OC)c2)on1	621430187	KVBVKQGAZNVDNR-LJQANCHMSA-N	454.479	3.272	0	1	JGAF	
COc1cc2c(cc1OC)[C@@](C)(c1c(C)[nH]c(C(=O)NCC(OC)OC)c1C)N(C)[C@@H](C)C2	962576476	XFFQFNHRMJXUBC-SXBQZSJRSA-N	459.587	3.137	0	1	JGAF	
CNC(=O)c1cccc(Nc2ncnc(N3CCc4c(cccc4OCC(F)(F)F)C3)n2)c1	1772615021	OOYZWMXHCMXOTI-UHFFFAOYSA-N	458.444	3.479	0	1	JGAF	
C[C@@H](Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O)c1cnc[nH]c1=N	1857546376	RSRJOSFZMGPTDI-AVLNIGHMSA-N	451.302	3.163	0	1	JGAF	
CN=c1ncc([C@@H](C)Oc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)c(F)c2O)c[nH]1	1857571788	FTMDGYLWKHPSDU-ZXWSLBRVSA-N	483.319	3.354	0	1	JGAF	
O[C@@H]1CC[C@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)O[C@@H]1CNCc1ccccc1F	2356291582	YHIQKBRSVNVNGM-RYRVMRHHSA-N	494.611	3.377	0	1	JGAF	
CC(=O)Nc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCCN3CCOCC3)C[C@@H]2C(C)C)cc1	2356308458	VGIITNFAQMUXTG-KYPHJKQUSA-N	498.668	3.068	0	1	JGAF	
CO[C@H]1C[C@@H](C)[C@@H](O)c2cc(O)cc(c2)NC(=O)C(C)=CCC[C@@H](OC)[C@@H](O)C(C)=C[C@H](C)[C@H]1O	2356732160	BAPINMDVOSVOGX-FLIMLXIPSA-N	491.625	3.465	0	1	JGAF	
COCCCNC(=O)C1CCN(C(=O)c2oc3cc4sc(N(C)C)nc4cc3c2C)CC1	9963638	IADIVDKMORBRGC-UHFFFAOYSA-N	458.584	3.422	0	3	JGAF	
COc1cccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCCc2ccccc2Cl)C(C)C)c1	95605361	MSQBJXBMKWYQBP-GOTSBHOMSA-N	486.012	3.453	0	3	JGAF	
C[C@H]1COc2cc(Br)ccc2S(=O)(=O)N1Cc1cn(Cc2ccc(F)cc2)nn1	96020643	TUJLMUZMNOWVQZ-ZDUSSCGKSA-N	481.347	3.200	0	3	JGAF	
O=C(O)CCC(=O)N1N/C(=C2/C(=O)N=c3ccc(Cl)cc3=C2c2ccccc2)C[C@@H]1c1ccccc1	104033532	UOOBRTQVRZZMIM-OYZFAQQFSA-N	499.954	3.296	0	3	JGAF	
CN[C@H](N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1	19332378	OCIMTGNIBJZERZ-UIOOFZCWSA-N	494.661	3.309	0	1	JGAF	
CCN(CCc1ccccn1)C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1	26981960	INIVWEDKAZDPCZ-UHFFFAOYSA-N	455.316	3.434	0	1	JGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1CC[C@@H](N)C1=O)C2	27323118	CXEXWHKSWBBCDW-NFEIJPORSA-N	485.694	3.051	0	1	JGAF	
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CSC[C@@H]2C(=O)NCCCCC(=O)O)cc1	28363081	KUCVPMRGKUEUCN-OAQYLSRUSA-N	498.605	3.454	0	1	JGAF	
Nc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4C[C@@H](c5ccc(F)cc5)NC4=O)ccc32)cc1	28463130	AISRCZMZSLSDTC-NRFANRHFSA-N	480.521	3.066	0	1	JGAF	
CC[C@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)cc1	28895109	FRLHVSYQUWWEIJ-MJGOQNOKSA-N	487.940	3.025	0	1	JGAF	
C[C@H](N)CCCC[C@@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCCC1	29568844	BWXYFPYACHVHRX-SIKLNZKXSA-N	474.671	3.473	0	1	JGAF	
CC(C)(C)[C@H]1COC(=O)CCC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1	34128012	NCKWVECCXGBFME-QVUPXXAFSA-N	458.599	3.218	0	1	JGAF	
CN(Cc1cc(F)ccc1Br)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	34643068	KUZGIDDLUQXIMB-IBGZPJMESA-N	455.278	3.478	0	1	JGAF	
C[C@H]1[C@H](N(C)C(=O)N(C)c2ccc(I)cc2)C(=O)N(c2ccccc2)N1C	40565627	FDOSFXRABIYUOG-KSSFIOAISA-N	478.334	3.430	0	1	JGAF	
O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Br)cc1F	45355352	LYTIZLZUJXQGMX-UHFFFAOYSA-N	455.227	3.206	0	1	JGAF	
CCCCNC(=O)[C@H](c1cccc(OC)c1)N1C(=O)c2cc(OCCCC)ccc2NC(=O)[C@@H]1CO	45373921	JXBKGQISLHCHOR-ZEQRLZLVSA-N	497.592	3.287	0	1	JGAF	
Cn1nc(C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)c2c1CCN(C(=O)c1ccccc1F)C2	64565731	BKXVFUAAFAAZTN-SFHVURJKSA-N	489.551	3.249	0	1	JGAF	
CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](CC1CCCCC1)N2	82211087	FCTSOMYVFIXWQK-FQEVSTJZSA-N	472.561	3.327	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2OC[C@@H](C)NC[C@@H]1C	95567944	SLXXNDOTBOUXJA-NXHTTZLHSA-N	484.553	3.153	0	1	JGAF	
O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(I)s1	95572694	DMBSWJMVDSGAIT-WMLDXEAASA-N	453.349	3.183	0	1	JGAF	
Cc1cccc(NC(=O)NCCNC[C@H](O)COc2ccc(OCCOC3CCCC3)cc2)c1	95603479	FQTUACXTPNGHME-QFIPXVFZSA-N	471.598	3.484	0	1	JGAF	
CCCC(=O)N1CC2(C1)CN(S(=O)(=O)c1ccc(C)cc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	95867699	FYGQAXXLYGAJET-QFIPXVFZSA-N	497.617	3.103	0	1	JGAF	
C[C@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	95910288	JNMALBXXJSWZQY-CDVBXDGBSA-N	452.676	3.355	0	1	JGAF	biogenic,in-vitro
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C=CC1=O)C2	100014393	WOXTULNHNGBGSH-DVBNTOJCSA-N	482.646	3.416	0	1	JGAF	
O=C(Nc1ccc(S(=O)(=O)c2cnn(C3CCOCC3)c2)cc1)[C@@H]1C[C@H]1c1cccnc1	103241033	JPTLLIYJDQIUGS-FCHUYYIVSA-N	452.536	3.205	0	1	JGAF	
COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)S(=O)(=O)CCC3)cc1F	103259213	ITFPSGJOURLCBU-UHFFFAOYSA-N	457.483	3.382	0	1	JGAF	
Cc1ccnc(CCNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)n1	114869813	TYRJMRWNDANHBQ-UHFFFAOYSA-N	470.577	3.263	0	1	JGAF	
O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H]([C@@H]3C=CCO3)CC2)C1	149120853	BMCBGVGHMBKTAC-KLHJMIIUSA-N	475.515	3.375	0	1	JGAF	
CNC(=O)COc1ccccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1	169695193	MMORPGLUHGAUGV-GOTSBHOMSA-N	489.528	3.355	0	1	JGAF	
COc1ccc(CNc2nc(N3C[C@H]4C[C@@H]4C3)ncc2C(=O)NCc2cnc(C)cn2)cc1Cl	211328316	YTGPPIXKPISAKT-IAGOWNOFSA-N	479.972	3.235	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@H]2O)N(C(=O)/C=C/c2ccccc2OCC)C1	299879899	LKOUGOAGYVWZAA-PVLIKSKOSA-N	458.599	3.304	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2c(C)c(Br)cnc2[nH]1	586945034	BRQCXUBQUXWHRX-CYBMUJFWSA-N	465.373	3.462	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(S(=O)(=O)NCCC(=O)O)c2)N1	587840469	LJYNAYSPWORGLY-YUNKPMOVSA-N	485.375	3.139	0	1	JGAF	
C[C@]1([C@H]2C(=O)c3cccc4c3N(CCC4)C2=O)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21	962627112	DXEGWHVPJHGDBS-STSQHVNTSA-N	474.435	3.191	0	1	JGAF	
CCOC(=O)[C@]1(c2ccccc2C2OCCCO2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21	962647622	YBKSCOPBLWROTA-XXBNENTESA-N	495.450	3.426	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(CN1CCNCC1)c1ccccc1Cl	963136397	FKUVNPUYNYSXDC-MBSDFSHPSA-N	493.029	3.192	0	1	JGAF	
CC[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)n2c1COCC2)c1cnc(OC)cn1	1772592997	WLCRBISUHGHDRK-APWZRJJASA-N	463.538	3.189	0	1	JGAF	
CCOC(=O)c1nc(NC(=O)Cn2cc(C(=O)C(=O)N3CCCCC3)c3ccccc32)sc1C	1857637913	PPRKQSPEZNECHE-UHFFFAOYSA-N	482.562	3.417	0	1	JGAF	
OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@@H](NCC2CCOCC2)C[C@H]1O	2356446024	VZHXCSODBHFPGG-MYGLTJDJSA-N	465.516	3.079	0	1	JGAF	
CCOc1cc2[nH]c(=O)n(CCC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c2cc1OCC	2952515	SOJMLYGBLDKKPW-UHFFFAOYSA-N	463.534	3.193	0	3	JGAF	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1	4092746	JGQOMYVLYFZKMO-QHCPKHFHSA-N	487.564	3.321	0	3	JGAF	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)c1snc(C(=O)NC2CCCC2)c1N	4374575	FOJPENQHERDNEM-AWEZNQCLSA-N	473.599	3.080	0	3	JGAF	
C[C@]1(C(=O)NS(=O)(=O)c2ccc(Br)cc2)CCN1C(=O)CCC1CCCC1	61902862	ZSAZJNACPLUEFN-LJQANCHMSA-N	457.390	3.215	0	3	JGAF	
C/C=C\[C@@H](CC(=O)NCC[C@H]1CN(S(=O)(=O)C(F)(F)F)c2ccccc21)CC(=O)OC	5923617	HCSOIGCKTKAPKO-GWKCMRMTSA-N	462.490	3.092	0	1	JGAF	
O=C(O)CC[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)NN1CCC2(CCCC2)CC1	27214264	DDJMGEREPLKKJS-KRWDZBQOSA-N	455.477	3.356	0	1	JGAF	
C[C@H]1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1NC(=O)c1ccc(Cl)s1	43015271	SZERSYJWIJWQNA-KSSFIOAISA-N	488.972	3.380	0	1	JGAF	
CCCCOC(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82080998	DWVYOMPYOVDYIC-IBGZPJMESA-N	494.500	3.298	0	1	JGAF	
O=C(N[C@H]1CCCCNC1=O)c1ccc2c(c1)[C@@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2	82181841	JLKAPMYIHZCKRZ-GOTSBHOMSA-N	496.652	3.214	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)C1CCC1)[C@H](C)CO2	95679340	RVQRGLWBRFNOOD-YZZKKUAISA-N	488.629	3.351	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)C(=O)C1CCC1	95732856	BTFHKXNDUYKHCV-SEPYTNNBSA-N	469.557	3.366	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@@H]1CN(C)C	95848598	DVBAVVCNAPUDID-GCKMJXCFSA-N	458.534	3.251	0	1	JGAF	
O=C1[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]2CCN1c1ccc(OC(F)(F)F)cc1	96169508	WPSQOKLLQVOTBZ-SCLBCKFNSA-N	458.433	3.398	0	1	JGAF	
O=C([C@H]1CCCN(Cc2ccccc2)C1)N1CCN(C(=O)[C@@H]2CCCN(Cc3ccccc3)C2)CC1	103296254	WYAYUQROOVXTJH-HNRBIFIRSA-N	488.676	3.482	0	1	JGAF	
O=C(O)C1(N2CCC(n3c(=O)c(N4C[C@@H]5CNC[C@H]5C4)nc4ccccc43)CC2)CCCCCCC1	114765932	WTRFMBLDEAVIBV-SFTDATJTSA-N	493.652	3.257	0	1	JGAF	
COC(=O)NC1CN(c2ncnn3c(C)nc(-c4cnn(C)c4-c4ccc(C(F)(F)F)cc4)c23)C1	142307126	UVUCUUOWKCDYCO-UHFFFAOYSA-N	486.458	3.064	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(F)c2)[C@H](N2CCC2)CC3)c1	142422079	SDNGLTSGDWKEGN-LOSJGSFVSA-N	498.624	3.263	0	1	JGAF	
O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3n[nH]c4ncc(F)cc34)ncc2F)C1)N1CC[C@@H](F)C1	143650852	NFNZAFJHNGWPSZ-KWCYVHTRSA-N	460.464	3.170	0	1	JGAF	
COc1ccc2c(c1)c(CC(=O)N1[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]31)cn2C(N)=O	148425800	KPMQAHFTFYYQQU-IFZYUDKTSA-N	498.942	3.218	0	1	JGAF	
CN(c1ccc(F)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c1	169310062	GXCAOJZFXUVPPE-UHFFFAOYSA-N	462.524	3.307	0	1	JGAF	
CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCC[C@@H](O)C2)cc1	169311410	WZMXCKPOKMINNZ-LJQANCHMSA-N	479.581	3.175	0	1	JGAF	
COc1ccc2ncc(F)c([C@@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)CO5)CC3)c2c1	206801422	LQYMJOWPKLCNIB-QHCPKHFHSA-N	480.540	3.001	0	1	JGAF	
O=C1NCC[C@@H]1NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]ccc3c2)c(F)c1	224701374	KTUGOABGJFTZPG-FQEVSTJZSA-N	450.495	3.203	0	1	JGAF	
C[C@H]1C[C@]2(O)C(=O)[C@@]3(C)[C@H]4[C@H](CC[C@@]3(C)[C@H](O)[C@H]2[C@H]1O)C(C)(C)[C@@H]4OC(=O)/C=C/c1ccccc1	255193555	AJMBKJHYKRJOBP-AWZHKKSRSA-N	482.617	3.382	0	1	JGAF	
O=C1OCC2=C1[C@@]1(C(=O)Nc3ccc(I)cc31)c1c(-c3ccccc3)n[nH]c1N2	299860840	HHAQHCAOTBSSRW-OAQYLSRUSA-N	496.264	3.156	0	1	JGAF	
CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1	299876539	FWFSXIUVMIRCSL-VPHKFGTKSA-N	465.550	3.313	0	1	JGAF	
O=C(CCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)Nc1nnc(-c2ccncc2)s1	587024374	XPIOHOMATWKFOH-UHFFFAOYSA-N	473.522	3.107	0	1	JGAF	
COC(=O)c1ccc2nc(-c3cc(I)c(N)cc3OC)[nH]c2c1OC	587179320	VFMQSXXIHBSOPV-UHFFFAOYSA-N	453.236	3.221	0	1	JGAF	
CN(C(=O)OC(C)(C)C)[C@H](c1ccccc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	587191453	UXNXRZXMXIXMJV-HSZRJFAPSA-N	493.608	3.269	0	1	JGAF	
Nc1ncc(-c2cc([C@H]3C[C@H](N4CCOCC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F	653686464	UOEHNKYCGJGOBO-CTYIDZIISA-N	482.482	3.146	0	1	JGAF	
COc1ccc2c(c1)[C@@]1(C=CN2CC(=O)O)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963138845	IHAFLMYJWQVDGI-SBUREZEXSA-N	487.534	3.060	0	1	JGAF	
N[C@H]1[C@@H]2CN(c3ncc(C(=O)Nc4ccc(OC(F)(F)F)cc4)cc3-c3cncnc3)C[C@H]12	1772613780	UJSDGMRXYFUBBD-BWTSREIZSA-N	456.428	3.083	0	1	JGAF	
C[C@H](Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O)c1cnc[nH]c1=N	1857546377	RSRJOSFZMGPTDI-YZGKKBKGSA-N	451.302	3.163	0	1	JGAF	
O=C(O)[C@H]1C2CCC(CC2)[C@@H]1N=c1[nH]c(-c2c[nH]c3ncc(F)cc23)cn(C2CCC2)c1=O	1857586697	HCICGYNURKROBB-JFFVOTQRSA-N	451.502	3.374	0	1	JGAF	
COc1cccc(C(=O)N2C[C@H]3COCCN3C3(CN(Cc4ccc(OC(F)(F)F)cc4)C3)C2)c1	2356288772	KQPGWUCJPXOYNI-FQEVSTJZSA-N	491.510	3.005	0	1	JGAF	
COc1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@H]4CNC(=O)CCCC(=O)O)nc(C)n2)cc1OC	2356842617	MWQIOIIHHFFMOJ-YSIASYRMSA-N	482.581	3.018	0	1	JGAF	
Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)Cc2cccc3ccccc23)c1	61896228	FQHNBUAWGWAUCE-DEOSSOPVSA-N	454.523	3.326	0	3	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NCCO	4152580	PLSIDIJAQQHHIZ-ICSRJNTNSA-N	463.328	3.057	0	1	JGAF	
CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1	4215430	ZTSIAGZNWMIUOW-WTOYTKOKSA-N	475.586	3.463	0	1	JGAF	
CC[C@H](C)NC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O	8596939	HFGLAIYPSNBPRJ-KRWDZBQOSA-N	467.591	3.297	0	1	JGAF	
CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN1CCN(Cc2cccnc2)CC1	28332533	FCOUCOHDHYPCAB-VYKTZEHYSA-N	459.638	3.017	0	1	JGAF	
COc1cccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)O)cc4)cnc3cc2F)c1	29133738	UHZUYRNSOCKOAW-UHFFFAOYSA-N	461.449	3.221	0	1	JGAF	
O=c1n(Cc2nc(Cc3ccccc3F)n[nH]2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F	72316469	KDTFVUGJPCHHNT-INIZCTEOSA-N	496.852	3.185	0	1	JGAF	
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(=O)c1ccc(OC)c(OC)c1	73225044	MQYOAYAUVZORFG-UHFFFAOYSA-N	461.858	3.425	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1	82198001	BVAQVYQRKBZXNL-RCGJGYDGSA-N	484.593	3.342	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCOc2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1	82199279	KSAGDDQNGIZFNQ-JTHBVZDNSA-N	470.566	3.299	0	1	JGAF	
O=C1C(=O)N(c2cc(Cl)ccc2N2CCOCC2)CCN1Cc1ccc(F)cc1Cl	95565570	BVIWNFIJLQZHDA-UHFFFAOYSA-N	452.313	3.345	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@H](C)N(C)C[C@H]1C	95688913	VNWCVAVKLIIMGX-YDIMBITNSA-N	489.638	3.232	0	1	JGAF	
CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H]1C	95692978	JIFPRSYXXRNMQX-STSQHVNTSA-N	488.629	3.351	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)Cc1ccccn1	95702548	STKDUOMSTIPICD-WZOHSFFVSA-N	488.588	3.065	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(OC)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95716134	SCWUVFNDIDQAIG-STSQHVNTSA-N	484.597	3.029	0	1	JGAF	
COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)CC2CC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1	95726201	OPHIOIJWEUOCTC-MPCDZSKCSA-N	488.650	3.473	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccncc2)Oc2ncc(C3=CCCCC3)cc2C1=O	95733924	ZECMXSZSTQYLBY-OHUGHZGNSA-N	492.620	3.355	0	1	JGAF	
O=C(O)c1cn(C2CC2)c2cc(-n3cc(CNCc4ccc(F)cc4)nn3)c(F)cc2c1=O	98081951	RVQXAJSBJPKHOK-UHFFFAOYSA-N	451.433	3.183	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccc(Cl)cc1	100405908	QEXRBLBPEYFLTC-KNKQGSTJSA-N	468.937	3.429	0	1	JGAF	
CC(=O)N1CCC(Cc2ccc(C(=O)Nc3sc(-c4ccncc4)nc3C(N)=O)cc2)CC1	149894936	HZEVCKGDYMCEKG-UHFFFAOYSA-N	463.563	3.357	0	1	JGAF	
CN(C)CC(C)(C)CNc1cc(Nc2cccc(Cl)c2)nc2c(/C=C3\NC(=O)NC3=O)cnn12	167433360	CLUIWKHLQKDCFB-IUXPMGMMSA-N	482.976	3.306	0	1	JGAF	
Cc1ccc(N2C(=O)[C@@H](N[C@H](CO)CN3C(=O)C(=O)c4cc(C)ccc43)[C@H]2/C=C/c2ccccc2)cc1	169328153	SVTGWYDZGDROET-JEOHZXIUSA-N	495.579	3.281	0	1	JGAF	
CCNC(=O)c1c(NC(=O)c2nc(C(C)=O)cnc2Nc2cncnc2)sc2c1CCCC2	169701808	JFAQNJSVRCRETB-UHFFFAOYSA-N	465.539	3.155	0	1	JGAF	
CC(C)(C)[C@H]1C(=O)[C@@H](C2=Nc3ccc(F)cc3S(=O)(=O)C2)C(=O)N1Cc1ccc(F)cc1	169722441	JMAVUJUXTDVJCL-TZIWHRDSSA-N	460.502	3.467	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1C[C@@H](F)[C@H](N)CCO1	205646018	ZNKBCQQYCPIUSJ-BZPMIXESSA-N	466.489	3.173	0	1	JGAF	
NC(=O)c1c(N)ncnc1N1CCC(c2nc(-c3cccc(Cl)c3)cn2CCN2CCCC2)CC1	219762148	MTUDBXWJNZCYKU-UHFFFAOYSA-N	495.031	3.154	0	1	JGAF	
CN(C)C1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nc2)CC1	221385233	UPGFDOZGSFRYIS-UHFFFAOYSA-N	460.586	3.113	0	1	JGAF	
CCc1ccc(S(=O)(=O)N2[C@H]3CCC[C@H]2[C@H]2c4c(cc(OC)cc4OC)CCN2C3=O)cc1	253640052	UIEYFILNLTYGIJ-HFMPRLQTSA-N	470.591	3.318	0	1	JGAF	
O=C(C[C@@H]1CC=CCC[C@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)NCCO	254095994	IGHLVEHMNFDNAF-ARNLJNQMSA-N	496.579	3.240	0	1	JGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1[C@@H](C)CC	299885246	VDHPFPLRLFZUDZ-NTUVXCKYSA-N	486.657	3.057	0	1	JGAF	
COc1ccc(COc2ccc(Cn3c(=N)[nH]c4cc(-c5cncnc5)cnc43)cc2OC)cn1	473215171	AUFWLXVVSPEREI-UHFFFAOYSA-N	469.505	3.340	0	1	JGAF	
CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(I)cnc4[nH]3)c2)o1	586922840	CSBDXHMXCJWEMI-UHFFFAOYSA-N	495.302	3.149	0	1	JGAF	
CCOC(=O)[C@@H](OC(=O)c1cnn(C)c1)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586986593	DFPDIWNGOAZEAJ-QHCPKHFHSA-N	457.442	3.347	0	1	JGAF	
O=C(N[C@H](Cc1nc2cccc(I)c2[nH]1)C(=O)O)OCc1ccccc1	587201974	DXPGLZBIRFTOCC-CQSZACIVSA-N	465.247	3.090	0	1	JGAF	
C[C@@]1(c2cccc(S(=O)(=O)NCCC(=O)O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587605464	CQJKUBYAMORGOW-URXFXBBRSA-N	483.498	3.022	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)N(c3ccc(F)cc3)N=C2C(=O)O)N1	587733243	NTPHJAMKTCTMFG-CFMSYZGJSA-N	464.266	3.334	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1cc(SCC(=O)O)ccc12	587847219	STZIWXMPGLYPIO-HOGDKLEQSA-N	451.317	3.495	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ncccc1S(=O)(=O)N1CCCC1	587869763	OBVZUNFRUNJGFP-UHFFFAOYSA-N	453.446	3.141	0	1	JGAF	
Cc1cc2c(cc1F)[C@@H](c1ccc3c(c1)OCCOCCOCCOCCOCCO3)NCC2	962089800	HWJMANHFCKMUQB-AREMUKBSSA-N	475.557	3.207	0	1	JGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@H](c2cc(-c3ccccc3)[nH]n2)N1	963703753	NICYMPCYZKSOIN-GSDHBNRESA-N	482.540	3.198	0	1	JGAF	
CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)c1c(O)c(C=O)c3cc(O)cc(C)c3c12	1772582031	JHPMLTHUAXOULM-OICBGKIFSA-N	488.448	3.068	0	1	JGAF	
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C[C@H]1CCCN1C[C@@H](O)CO	1857572208	UIIOBLXJRQJKIJ-WOJBJXKFSA-N	459.550	3.290	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cn1nc(C)cc1C(F)(F)F	1857602647	ZFIGFQKLPYMEOQ-UHFFFAOYSA-N	485.470	3.493	0	1	JGAF	
COC(=O)N1CCC(CN2CCC(CNC(=O)c3nc(C(C)C)c4ccccn34)CC2)CC1	1857645559	AYQTXPXPRLJBIL-UHFFFAOYSA-N	455.603	3.378	0	1	JGAF	
CC1=C[C@H](CNC(=O)c2cnccn2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1	2356368060	LSODNPJQMMLZML-YTFSRNRJSA-N	476.625	3.195	0	1	JGAF	
C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@@H]2CC[C@@H]3C[C@@H]4C[C@H](O)C5(CCCC5)[C@@H]4N[C@@H]3[C@@H]2[C@@]2(O)C[N@]12	2356475620	KBQLXGRPNBWQJD-BMDIDNIBSA-N	450.623	3.303	0	1	JGAF	
CC1=C[C@@]23C(=O)[C@@H](C=C(COC(=O)C(C)C)[C@H](O)[C@]2(O)[C@@H]1OC(=O)C(C)C)[C@@H]1[C@H](C[C@H]3C)C1(C)C	2356529869	VCJSRQIINLBCDA-DRNSAQGXSA-N	488.621	3.229	0	1	JGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](O)[C@H]2C[C@@H]3[C@@H]4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O	2356669491	FCPCHIJLKNEVQH-AHHZTCEKSA-N	488.577	3.062	0	1	JGAF	
COc1cc(Br)c(-c2onc(-c3ccc(F)cc3)c2C(=O)NC[C@H](O)CO)cc1OC	773838	SPDBPCMIEZPVAD-ZDUSSCGKSA-N	495.301	3.010	0	1	JGAF	
COc1ccc(CCNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc1OC	790686	RHCFXXTYVCDDEX-FYYLOGMGSA-N	496.608	3.033	0	1	JGAF	
CC(C)(N)CC(=O)N[C@@H]1Cc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O	28258845	WMMAAHFKONTAMD-HSZRJFAPSA-N	495.587	3.235	0	1	JGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)[C@@H]3CCC[C@@H](N4CCOC4=O)C3)cc2)cc1	29572088	HVGJVSYGPSRPHL-KNKQGSTJSA-N	488.562	3.105	0	1	JGAF	
C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	39937461	BHTRKEVKTKCXOH-NNYCMSQASA-N	499.714	3.397	0	1	JGAF	biogenic,in-vitro
Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NC[C@H](O)c3ccsc3)nn2)CC1	45335987	YUOGITYDNCIOEO-NRFANRHFSA-N	450.564	3.409	0	1	JGAF	
CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)c2ccno2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1	49109972	CEZBWJXPHJBRKI-SLYNCCJLSA-N	498.580	3.257	0	1	JGAF	
Cc1c(N2CCN(CCCCc3nc4c(c(=O)n3N)CCCC4)CC2)nc2ccccc2c1C	59855354	ZRMKLDGEAIPBEE-UHFFFAOYSA-N	460.626	3.146	0	1	JGAF	
Cc1c2c(n3c1CCN(C(=O)[C@H](C)O)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O	72177557	WGTWKBHDMIJGNZ-NJAFHUGGSA-N	494.636	3.242	0	1	JGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCNCC1)c1coc(-c2ccc3ccccc3c2)n1	82080940	ZXXBBHMYFQFFFE-QHCPKHFHSA-N	454.530	3.268	0	1	JGAF	
CC[C@@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1	82166197	CJURHMGVIFFTOO-ZPZUNKDASA-N	498.668	3.201	0	1	JGAF	
CCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	82192492	ZOHADFPVMOJTTJ-BJKOFHAPSA-N	481.593	3.406	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@H](N2CCC2)CC3)c1	88261006	LEUBHBGUPVLRLA-DNQXCXABSA-N	450.608	3.245	0	1	JGAF	
CC(C)OC(=O)N1CCC(Oc2ncnc3c2C[C@@H](C)N3c2ccc(S(C)(=O)=O)cc2F)CC1	95579835	DDIVZSGFRUFEDT-OAHLLOKOSA-N	492.573	3.490	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)C1CCC1)[C@@H](C)CO2	95679339	RVQRGLWBRFNOOD-BSRJHKFKSA-N	488.629	3.351	0	1	JGAF	
CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H]1C	95691632	YETRFLOTOCCFGD-XLNZFTOWSA-N	475.630	3.268	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)c1cccnc1	95699677	CBQGBXGYJCZTAO-IUKKYPGJSA-N	464.566	3.036	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCC1	95899250	IXCVUUQJXDNEMP-DCCOOJGFSA-N	494.544	3.111	0	1	JGAF	
O=C1C=C[C@H](O)[C@H]([C@H](O)[C@@H](c2ccccc2)c2c(O)cc3c(c2O)C(=O)C[C@@H](c2ccccc2)O3)O1	95911781	ZOTIODGSKVLBQV-NUNLBYKESA-N	488.492	3.140	0	1	JGAF	biogenic,in-vitro
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(F)cc2)[C@H]1C(=O)c1cc2ccccc2o1	100273356	BIKDBJIRKKYRPL-GOTSBHOMSA-N	464.493	3.246	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)Cc2ccccc2OC)C1	104543376	MVIYZLJAZAZJCD-XZOQPEGZSA-N	484.593	3.358	0	1	JGAF	
CC(C)[C@H]1CN(C2CCNCC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1	116179130	AEQJSXYZDSSECD-OAQYLSRUSA-N	471.569	3.200	0	1	JGAF	
C[C@H]1CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1n1ccnn1	149189486	DXLJDEPUAKIDEU-QSZISKGPSA-N	496.547	3.352	0	1	JGAF	
CC[C@@H]1O[C@]2(C)[C@@H](O)[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)O[C@]1(C)[C@@H]2OC(C)=O	169295278	QXCOFYWOWZJFEA-GOQRZBJTSA-N	460.523	3.100	0	1	JGAF	
O=C(O)CCCCCCc1c(O)n(Cc2ccccc2)c(=O)n1NC[C@H](O)C1CCCCC1	169692598	IQGCWGWYFUFAJY-QFIPXVFZSA-N	459.587	3.466	0	1	JGAF	
COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=C[C@@H]4CN(CC(=O)N5CC(O)C5)C[C@@H]4C3)cc12	226115846	XJAQHVGZOWIIMV-CVEARBPZSA-N	480.515	3.055	0	1	JGAF	
O=C1C(=O)N(C[C@H](CO)NCCCCNc2ccnc3cc(Cl)ccc23)c2ccccc21	299833512	PFWUTXNOBLMKCW-QGZVFWFLSA-N	452.942	3.260	0	1	JGAF	
O=C1COc2ccc(CNC34CCC(CCc5ccnc6cc(F)cnc56)(CC3)OC4)nc2N1	299863471	PBBOZWAACFELNZ-UHFFFAOYSA-N	463.513	3.299	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O	299883700	RUWJPSRMKQLVJO-ZDFPQIBNSA-N	475.655	3.403	0	1	JGAF	
CC(=O)c1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@@H](O)[C@@H]43)CC2)cc1	504340286	KSGJBVQUBIUZTG-JOQWWWCMSA-N	452.595	3.296	0	1	JGAF	biogenic
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C)cc(Br)c3[nH]2)[C@@H](C)O)cc1	586936060	GZOBAWVKOXAKMA-BDJLRTHQSA-N	454.346	3.043	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccnc(Br)c2[nH]1	586946587	RUPZFWHDTSYVOW-LBPRGKRZSA-N	451.346	3.153	0	1	JGAF	
CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@]12CC(=O)c1cc(C)cc(N)c1O2	587384233	YVHDHRAUXACTRF-QKKBWIMNSA-N	454.470	3.347	0	1	JGAF	
COC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587423762	UYUNPCNITXEJRN-IVZQSRNASA-N	474.391	3.166	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)N(C)CC(=O)O)cc2)N1	587839885	JCLKEPIXUOMEBX-FKIZINRSSA-N	485.375	3.091	0	1	JGAF	
Cn1c(SCCCN2C[C@@H]3[C@H](CCN3c3ccc(F)cc3F)C2)nnc1-c1cnccn1	653719573	OMXJWXICMCUBRZ-FOIQADDNSA-N	457.554	3.243	0	1	JGAF	
COc1cc(-c2oc3cc(OC)c(OC(C)=O)c(OC)c3c(=O)c2OC)cc(OC(C)=O)c1OC	685935567	LRRWBYKVYKARSY-UHFFFAOYSA-N	488.445	3.354	0	1	JGAF	biogenic,in-vitro
CN1C(=O)C[C@H]2CN[C@@H](c3cccc(C(=O)NCCNC(=O)OCc4ccccc4)c3)c3cccc1c32	963021577	GOHBOWFEBBYWMU-CUNXSJBXSA-N	498.583	3.486	0	1	JGAF	
COc1ccc2c(c1OC)[C@](C)(C1=C(C)N=C3N=NNN3[C@@H]1C)N(C(=O)c1ccccc1N)CC2	963159594	QMQGOMUZDDKTJC-BZQUYTCOSA-N	475.553	3.419	0	1	JGAF	
CC(C)(C)OC(=O)CCOCCOCCOCCOC[C@H]1NCCc2cccc(Cl)c21	963391507	VNHJWNYPXHXNHK-HXUWFJFHSA-N	457.995	3.325	0	1	JGAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(CCC(=O)O)c1ccn(S(=O)(=O)c2ccccc2)c1	963632051	FDVRNBKPLJSJJR-GKVSMKOHSA-N	484.574	3.385	0	1	JGAF	
CCc1nnc([C@](C)(CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)o1	1772618245	SNSSEDVYOXPLGC-QHCPKHFHSA-N	471.464	3.083	0	1	JGAF	
O=C(Cn1c(=O)c(-c2ccc(C(F)(F)F)cc2)nc2ccccc21)NS(=O)(=O)C(F)(F)F	1857553168	MMUBYACEDGPCSK-UHFFFAOYSA-N	479.358	3.048	0	1	JGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCC(NS(C)(=O)=O)CC4)cc3n2)cc1Cl	1857584219	NRTAUPXLLLGQPW-UHFFFAOYSA-N	464.975	3.190	0	1	JGAF	
Cn1cc(CCCC(=O)NC2CCN(C(=O)OCc3cc(Cl)cc(Cl)c3)CC2)nn1	1857638445	APURRLGVJJHNRJ-UHFFFAOYSA-N	454.358	3.362	0	1	JGAF	
C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)O[C@]12CC[C@H](C(=O)O)CN2	2356457182	GPTPCRUWEMJUEE-NUWXARBWSA-N	459.627	3.322	0	1	JGAF	
CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)Cn4cnc5c(=O)n(C)c(=O)n(C)c54)cc3)nc2c1	1117928	NLYNSMYOEMBILH-HNNXBMFYSA-N	486.532	3.394	0	3	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCC(C)(C)CO	773189	POINWLVTRMMJBC-GMAHTHKFSA-N	456.539	3.329	0	1	JGAF	
CSCC(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)NC3CC3)[C@H](O)[C@H]1[C@@H]2C	3840930	IAVZUSMVEGDFAA-SFIGIVESSA-N	451.658	3.412	0	1	JGAF	biogenic
COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@H](C)NC(=O)c1ccc(-c2cccc(CN)c2)cc1	3874888	XFKVLKLCLYJKNF-BXKMTCNYSA-N	458.562	3.247	0	1	JGAF	
CCOC(=O)[C@H](Cc1ccc(OC(=O)c2ccc(OC)cc2OC)cc1)NC(=O)C(F)(F)F	6019918	RHPRZCIGEXIAFY-KRWDZBQOSA-N	469.412	3.076	0	1	JGAF	
COCCN(CCOC)c1nc(C)nc2c1nc(-c1ccccc1)n2CC1CCN(C)CC1	8017541	AEYHSHIWMMJOBN-UHFFFAOYSA-N	452.603	3.243	0	1	JGAF	
COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@H](O)[C@@]34O[C@@](OC)(CC[C@]3(C)[C@@H]1C2)OC4(C)C	13374458	ZVFMDVFPBVFGPG-FKWJLDPFSA-N	474.550	3.413	0	1	JGAF	in-man
Cc1cc(=O)n2nc(N3CCC[C@H](C(=O)N[C@H](C)C45CC6CC(CC(C6)C4)C5)C3)sc2n1	20416639	BHWSOFQGRSSAJN-XBFVLMAESA-N	455.628	3.397	0	1	JGAF	
CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccccc1	27102095	QDIFXVWJRNFSAW-XZOQPEGZSA-N	481.593	3.150	0	1	JGAF	
NC(=O)[C@@H](NC(=O)c1n[nH]c(NC(=O)c2ccccc2Cl)c1Br)c1ccccc1	28711966	JDOJRBSFBMFXGU-AWEZNQCLSA-N	476.718	3.034	0	1	JGAF	
O=C(NC1CCN(Cc2ccccn2)CC1)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1	28895368	FLELMKFYZJPMHL-VWLOTQADSA-N	478.618	3.169	0	1	JGAF	
C[C@H]1C[C@@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)CNC(=O)c2cccnc2)C1	29043916	FKGVGSXLGOCSOH-GASCZTMLSA-N	473.371	3.331	0	1	JGAF	
CN(C)Cc1ccc(Nc2ncc3c(=O)c(C(N)=O)cn(-c4ccc5c(c4)CCC5)c3n2)cc1	29125425	WQGUJEFNLUBLCH-UHFFFAOYSA-N	454.534	3.174	0	1	JGAF	
CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(Cl)ccc1c2C[n+]1ccccc1	29127205	BVLRZMRKIDWSAS-MHZLTWQESA-N	488.951	3.459	0	1	JGAF	
COc1ccccc1N1CCN(CCCN2C(=O)[C@H]3Sc4ccccc4[C@H]3N(C)C2=O)CC1	40424602	ASDTZHOGJXDOAQ-PKTZIBPZSA-N	466.607	3.317	0	1	JGAF	
COc1cccc(CN2CCC(N(C)C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1	66252231	UDUPPCQKFKOXTA-VWLOTQADSA-N	471.552	3.049	0	1	JGAF	
C[C@H](NC(=O)NC(C)(C)CC(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)(C)O	68121020	KGYBADCNFZWZHV-FYSMJZIKSA-N	468.038	3.413	0	1	JGAF	
C1=N/CCNCCNCC/N=C/c2ccccc2OCc2cccc(n2)COc2ccccc2/1	73336614	RLSBXSOHZBSBCX-GFTXTJKWSA-N	457.578	3.270	0	1	JGAF	
CCN(CC)CCCNc1nc(N2CC[C@@H](NC(=O)c3ccoc3)C2)nc2cc(OC)c(OC)cc12	82119104	AGGPDJYCSHWHNP-LJQANCHMSA-N	496.612	3.393	0	1	JGAF	
CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)ccc1OC	82208049	IAWAPZSTMMAYPG-CJOZULMCSA-N	490.641	3.407	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2ccncc2)C[C@H]1C	95689274	BIISFJSDUGYLNA-QZTZHPFYSA-N	454.571	3.046	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)C5CC5)C[C@H]34)cc2)cc1	95875402	FCNLNHSJTRJKFE-CYXNTTPDSA-N	461.606	3.217	0	1	JGAF	
CC(C)(CCCOCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1cc(Cl)c(Cl)s1	96172775	YEWKMDUJXKBOFF-UHFFFAOYSA-N	455.385	3.159	0	1	JGAF	
O=C(NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2)[C@H]1SCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1	101390203	DJOWGPKXRUOLPI-XLYMRNMRSA-N	491.462	3.113	0	1	JGAF	
CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3noc4ccc(C(F)(F)F)cc34)C2)CC1	101448333	XODCWPJDJRYTNL-SAZUREKKSA-N	468.476	3.181	0	1	JGAF	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCc2nnc(S)o2)cc1	103171730	UHXGPJXTHYUAOJ-UHFFFAOYSA-N	459.524	3.298	0	1	JGAF	
Cc1ccc2oc(=O)c([C@H](c3ccc(C(C)C)cc3)c3c(N)n(C)c(=O)n(C)c3=O)c(O)c2c1	103237788	ZIPUSWWQKKJCFZ-IBGZPJMESA-N	461.518	3.090	0	1	JGAF	
COc1ccc(-n2c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc3ncccc3c2=O)cc1	113770405	OBSXIRUUXCKNBK-UHFFFAOYSA-N	484.512	3.415	0	1	JGAF	
CN1CCN(c2ccc(Nc3nc4cccc(-c5cccc(NS(C)(=O)=O)c5)n4n3)cc2)CC1	147003112	SBNWWPRUBFAKRO-UHFFFAOYSA-N	477.594	3.263	0	1	JGAF	
CC[C@@H]1C[C@@]2(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C[C@H](N[C@@H]3CCOC[C@@H]3OC)C[C@H]2O1	169334718	PWUWHWVTTQBHPZ-JBPVFTJVSA-N	497.558	3.095	0	1	JGAF	
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cn(C[Si](C)(C)C)nn2)CCCCC1	170135255	ZMXVFQQEYSIUTL-FCHUYYIVSA-N	493.675	3.291	0	1	JGAF	
CC(=O)OC[C@]12[C@H](O)[C@H](OC(C)=O)C[C@H](C)[C@]13C[C@H](C[C@H]2OC(=O)c1ccccc1)C(C)(C)O3	238776151	SJCCUQCEQOTXML-ZUEPEPMWSA-N	474.550	3.052	0	1	JGAF	
C[C@@H](OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1)C(F)(F)F	473097832	CRMDMXFYUNDUFA-RBSFLKMASA-N	495.520	3.139	0	1	JGAF	
O=S(=O)(NCc1nc2cncc(Br)c2[nH]1)c1ccc(Br)s1	586942311	JMPOECCIVWNLJJ-UHFFFAOYSA-N	452.153	3.023	0	1	JGAF	
CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	587201121	GHIBUEHORKJDDY-UHFFFAOYSA-N	466.604	3.165	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2[nH]c(C)c(C(=O)OC)c2C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587790632	IWXGLSPPICAAJW-MLMJSJRWSA-N	495.345	3.230	0	1	JGAF	
COC(=O)[C@]1(c2c[nH]c3ncccc23)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21	963176431	ICRYUYORVRPSCD-ORAYPTAESA-N	453.804	3.251	0	1	JGAF	
C[Si](C)(c1ccc([C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1)c1ccccc1CO	963227118	MJRQWTXYGCOEMY-AHKZPQOWSA-N	468.629	3.238	0	1	JGAF	
Cc1oc2c([C@H]3CCN(C)C[C@H]3O)c(O)cc(O)c2c(=O)c1[C@@H](O)c1ccccc1Br	1772642323	JGWJQXREZBIKDX-IFCGJNOESA-N	490.350	3.137	0	1	JGAF	
CC(=O)c1ccc(-n2cc(CO[C@H]3O[C@@H]4O[C@@]5(C)O[C@@]46[C@@H](C[C@H]5O)[C@H](C)CC[C@H]6[C@H]3C)nn2)cc1	1857574929	IKHGFAGZCARSGP-ZTGPCORSSA-N	483.565	3.234	0	1	JGAF	
C[C@H](C(=O)O)[C@@H](O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356454255	FAYYTQMQTAKHRM-UASWQEBFSA-N	466.659	3.446	0	1	JGAF	
CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3c(C)cc(C)cc3NC(=O)[C@@]12C	61959458	ZZMWVPSBMZTQIU-WUABMQKPSA-N	464.518	3.408	0	3	JGAF	
COc1ccc(C[C@@H]2C(=O)C[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)[C@H]4CCC[C@@H]2[C@@H]43)cc1	211062937	BPPLYMDBBAHLCQ-JFLVIDOFSA-N	457.596	3.056	0	3	JGAF	
COc1ccc(S(=O)(=O)NCc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1OC	13493399	PEXVMBOQAZVWSQ-SDNWHVSQSA-N	467.547	3.416	0	1	JGAF	
CN1CCC[C@@H]1CCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2	14964794	RTHIORZAORGWSC-GOSISDBHSA-N	485.606	3.279	0	1	JGAF	
COc1ccccc1N1C(=O)[C@@H]2[C@@H](c3ccccc3F)N[C@@](Cc3ccccc3)(C(=O)O)[C@@H]2C1=O	20138177	WYSPSHKHCYXRLP-OJXRJRMYSA-N	474.488	3.351	0	1	JGAF	
NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(=O)(=O)NCCN3CCCC3)cc2)c1N	34893703	ARAKMVRBBTWPJZ-UHFFFAOYSA-N	464.591	3.076	0	1	JGAF	
C[C@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1	45356806	OWDPXHBMBWIJAY-OAQYLSRUSA-N	467.577	3.270	0	1	JGAF	
CNC(=O)c1cccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1	64539000	DHPARRIJDRPUNH-UHFFFAOYSA-N	468.423	3.142	0	1	JGAF	
COc1cc2nc(N3CCN(c4ncccn4)CC3)nc(NCCc3ccccc3)c2cc1OC	82127495	WYEXCYQBDBYTAA-UHFFFAOYSA-N	471.565	3.418	0	1	JGAF	
CN1CCC2(CC1)C(=O)Nc1ccc(-c3ncc4nnn(Cc5ccc6ncccc6c5)c4n3)cc12	82153365	YMQHFAXUKZBDNQ-UHFFFAOYSA-N	476.544	3.400	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccccc2F)N(C(=O)CNC(=O)OCc2ccccc2)C1	82200293	GXGDTAWEDLSRCK-VWNXMTODSA-N	499.583	3.197	0	1	JGAF	
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	84415230	HMXPOCDLAFAFNT-CZNXQHJVSA-N	499.714	3.397	0	1	JGAF	
Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)Cc4ccc(CNS(C)(=O)=O)cc4)cc23)c1	84706874	MYLPKVZOKNWTDT-UHFFFAOYSA-N	492.601	3.489	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@@H](C)N(C)C[C@@H]1C	95688390	GCVUEFRAKHDCHL-GLDPYIMESA-N	489.638	3.232	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C)C[C@@H](C)[C@@H](OC)CN(C)C3=O)c1	95691502	VOXXDJJXVVGJRQ-GGUMNFRJSA-N	469.582	3.383	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)Cc1ccccc1	95700949	UYHVMFVJXJRMHG-ZYLNGJIFSA-N	496.633	3.044	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2ccc(NC(=O)Cc3ccccc3)cc2CC1=O	95854558	OSDYIDHMEFCWIS-PBDKAQRYSA-N	493.648	3.359	0	1	JGAF	
O=C([C@H]1[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1nccs1)N1CCCCC1	95881847	FBECFQSMPRXHSL-MMTHZHQFSA-N	494.661	3.439	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1F	95900294	RQLOITHXBXVBKT-PLDOSFOGSA-N	468.525	3.265	0	1	JGAF	
O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(-c3ccccc3F)nn2)O[C@H]1CO)c1ccc(Cl)cc1	95905349	PQKIHNOMMVECTF-CNDZOEFASA-N	494.976	3.015	0	1	JGAF	
O=C(C[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95907329	ODZIZKRXUNFMGF-KMDXXIMOSA-N	452.551	3.134	0	1	JGAF	
CCn1cc(-c2nc(=O)n(CC[C@@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1	96907427	ZSURMFSLVLIXJU-SFHVURJKSA-N	459.510	3.391	0	1	JGAF	
Cc1c(N2CCN(C)CC2)c(=O)oc2cc(O)cc(OC3CCN(C(=O)OC(C)(C)C)CC3)c12	96911656	CUPDXLWYCZLGGL-UHFFFAOYSA-N	473.570	3.337	0	1	JGAF	
Cn1cc(S(=O)(=O)NCCOc2cccc([C@@H](Cc3ccccc3)CN3CCCC3)c2)cn1	114260683	GFQRVCSFIYLUDD-QHCPKHFHSA-N	468.623	3.200	0	1	JGAF	
COc1c(COc2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C	116448813	RBCHYRIESDBGCR-UHFFFAOYSA-N	475.567	3.390	0	1	JGAF	
CC(C)(C)OC(=O)N[C@@H](CNC(=O)c1nc(C#N)c2cc(Oc3ccccc3)ccc2c1O)C(=O)O	147503951	UOUOUOFRJQINNR-IBGZPJMESA-N	492.488	3.312	0	1	JGAF	
COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(-c3ccc(OCCF)cc3)nn1)CC2	169341118	MWJKJGCFEPDQEN-UHFFFAOYSA-N	497.571	3.201	0	1	JGAF	
O=S(=O)(c1ccccc1)N1CCN(C[C@@H](NCc2ccccn2)c2ccc(F)cc2)CC1	198328960	BAJCLZTXGLOFCD-XMMPIXPASA-N	454.571	3.058	0	1	JGAF	
NC(=O)n1cc(CC(=O)N2[C@H](C(=O)NCc3ccc(Cl)s3)C[C@@H]3C[C@@H]32)c2ccccc21	205036048	NRDXWTQVZYRICP-IGNZVWTISA-N	456.955	3.131	0	1	JGAF	
Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(OC(=O)N(C)C)c4)C(C)(C)C3)c12	299838719	QWHZASKMCDGNML-UHFFFAOYSA-N	451.531	3.459	0	1	JGAF	
COc1cccc(-c2c(C)cnn2C)c1C(=O)N1[C@H]2CC[C@H]1[C@@H](N=c1cnc(C(F)(F)F)c[nH]1)C2	473179363	FQGVMFCTXQTZLC-XIRDDKMYSA-N	486.498	3.492	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(S(C)(=O)=O)cc1N1CCN(C)CC1)CC2=O	587490688	XZPQTYOLCOKJGU-HSZRJFAPSA-N	458.580	3.207	0	1	JGAF	
CS(=O)(=O)c1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccc(F)cc3)C2)cc1	653760711	RAQJKKKEBDFPGW-QFIPXVFZSA-N	473.551	3.232	0	1	JGAF	
COc1cccc(/C=C/C(=O)N[C@H](COC(=O)c2ccccc2)C(=O)NC2CCCCC2)c1	653813167	KIJJHXHULICQLQ-POICXBNUSA-N	450.535	3.499	0	1	JGAF	
CCCCN1CC2CN(CCCC)CC(C1)C21N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963220676	FEJGGWPNUCHLMP-TZDCIWDUSA-N	450.627	3.493	0	1	JGAF	
Cc1cc2c(cc1O)[C@@](c1ccc(Br)cc1)(C(C)(C)n1cncn1)N[C@H](C(=O)O)C2	963521341	BCLIBRMEDZIDJH-AVRDEDQJSA-N	471.355	3.332	0	1	JGAF	
CC(=O)N[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1	1772629701	MMTXGFGKGJSQIJ-GOSISDBHSA-N	486.454	3.404	0	1	JGAF	
C[C@H](C(=O)NCCCO)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1	1772658016	NIRZSJIOERAQMI-LQBOVUBWSA-N	475.536	3.375	0	1	JGAF	
C/C(=C\C[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)Cn1cc(C)c(O)nc1=O	1857751322	XBRXOORBVVANKD-GXMSMKECSA-N	463.471	3.405	0	1	JGAF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@@]43CO)[C@@]1(O)CC[C@H]2c1ccc(=O)oc1	2356653309	ARJYDXCDFCJGCS-YNKHGMGXSA-N	482.595	3.041	0	1	JGAF	
CC1=C[C@H](CNC(=O)c2ccccn2)[C@@H](C(C)C)C[C@@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1	2356870080	XHQCIROWPJTGJO-WXFUMESZSA-N	476.645	3.363	0	1	JGAF	
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3ccccc3F)CC2)C[C@@H]1C	2496545	JWHRLRBUYHFHEG-AWEZNQCLSA-N	496.402	3.397	0	3	JGAF	
C[C@@H]1COc2cc(Br)ccc2S(=O)(=O)N1Cc1cn(Cc2ccccc2)nn1	96020633	FOVDYBJAOMAYIS-CQSZACIVSA-N	463.357	3.061	0	3	JGAF	
CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O	102648961	MLFGZBPSVIBJOA-UKWMHNODSA-N	492.572	3.444	0	3	JGAF	
COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3ccc5c(c3)NC(=O)CS5)C4)c2n1	28703218	UJVOSUMOTPJKLN-MRXNPFEDSA-N	486.557	3.156	0	1	JGAF	
COc1ccc([C@@H]2[C@@H](C)C(=O)C[C@H](c3ccc(OC)cc3)N2C(=O)CN2CCOCC2)cc1	28712959	YYZZJLCNMMKIOC-RNHNHXFSSA-N	452.551	3.256	0	1	JGAF	
CC[C@@H](CC[C@H](O)/C=C/[C@H]1[C@H](OC(C)=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O	33820489	DILYBEDJTMAIIY-PXKXAWMYSA-N	468.587	3.244	0	1	JGAF	
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)c2c[nH]c3ccccc23)CC1	40423573	SIHLYSXGPGIQRL-UHFFFAOYSA-N	470.957	3.463	0	1	JGAF	
Cc1cccc2sc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)nc12	40894008	ARVBWWUWJULABI-QGZVFWFLSA-N	475.611	3.224	0	1	JGAF	
COc1ccc(-c2oc3c(CC=C(C)C)c(OCCO)cc(O)c3c(=O)c2OCCO)cc1	40976043	WTJGVHRGWYENBZ-UHFFFAOYSA-N	456.491	3.425	0	1	JGAF	in-vivo
CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)CS(=O)(=O)c1ccccc1	82064942	AFZXAKXTISRWIC-VXKWHMMOSA-N	488.606	3.265	0	1	JGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CC(C)C	82235939	SDLKZVGRJIHWLI-ISKFKSNPSA-N	486.657	3.057	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]21	95599614	HZZVVALZAORVCS-VTZPFEBOSA-N	491.588	3.165	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@H]1CN(C)C(=O)Nc1ccccc1	95604254	KHSSZEOFSRTVDG-HMFYCAOWSA-N	454.571	3.137	0	1	JGAF	
CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCS(C)(=O)=O)c4cc(F)ccc34)nc12	95604480	RGIPZCBZGRZGDB-UHFFFAOYSA-N	472.546	3.077	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@H](C)N(C)C[C@H]1C	95691761	GLJKQBVQGMWNRJ-YDIMBITNSA-N	453.583	3.304	0	1	JGAF	
COc1ccc(-c2nnn(CC(=O)N(CC3CCCCC3)[C@@H](C)C(=O)NC3CCCC3)n2)cc1OC	95755375	DJDUDNHMMVVFDH-SFHVURJKSA-N	498.628	3.214	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccc(OC)cc3)O[C@@H]1CO2	95888551	AUHBJRGVMQXULN-KIFXHHALSA-N	495.576	3.131	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccc(F)c1	95900457	XOEUNFVLCGVFNC-BCHMZHATSA-N	468.525	3.265	0	1	JGAF	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc(Br)c2)[C@H]1C(=O)c1ccco1	100286737	CAZVULSJZDAPEO-ROUUACIJSA-N	456.296	3.280	0	1	JGAF	
O=S(=O)(c1ccc2c(c1)OCCO2)[C@H]1CC[C@@H](S(=O)(=O)c2c(F)cccc2F)CC1	102834715	OTWVDUYNRRJNNO-HDJSIYSDSA-N	458.504	3.295	0	1	JGAF	
O=C(NC[C@@H]1CN(c2ccc(N3CCCC3=O)cc2)C(=O)O1)c1ccc(Br)s1	113065446	ODBNMTFTNNWNCT-CQSZACIVSA-N	464.341	3.393	0	1	JGAF	
O=c1c(N2C[C@@H]3CNC[C@H]3C2)nc2ncccc2n1C1CCN(C2CCCCCCC2)CC1	114710318	RVCUOIJKDXETPG-PMACEKPBSA-N	450.631	3.197	0	1	JGAF	
Nc1ncnc(N2CCN([C@@H](CN3CCC3)c3cccc(Cl)c3Cl)CC2)c1-c1cn[nH]c1	219090348	ZVYNXNWMPJPQGX-SFHVURJKSA-N	473.412	3.325	0	1	JGAF	
Cc1cc(Cl)cnc1C(=O)Nc1ccc2c(c1)[C@@]1(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]1CCO2	224397826	GPTXVAMKJRVWAD-VGOFRKELSA-N	476.986	3.226	0	1	JGAF	
C[C@@H]1C[C@@H]2[C@H]3CCC4=Cc5c(cnn5-c5ccnc(F)c5)C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	253677918	QFXMZPMETHFAKP-NUIXMQIMSA-N	495.595	3.098	0	1	JGAF	
COC[C@H]1CCCN1c1ncnc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c1F	261103252	GWRYJJMOSNGZNY-LDQXTDLNSA-N	457.550	3.086	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NC[C@@H](O)CC	299886738	XSAUTVDIQSVJHY-ZAOYMGCJSA-N	472.538	3.090	0	1	JGAF	
COc1cc2c3c(c1)O[C@]1([C@@H](C2)C3=O)C2(CCC(OC)CC2)NC(=O)[C@]1(O)c1cc(C)ccc1C	587438096	CIRFHFXGUCMNMD-ATZUXLBFSA-N	477.557	3.144	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)NCCCN(C)C)cc1)CC2=O	587489983	WDOFQKFFERCPHU-DEOSSOPVSA-N	460.596	3.455	0	1	JGAF	
CCCCN1C(=O)NC(=O)[C@@H]2[C@H]1N[C@H](CSc1nn(-c3ccccc3)c(=S)s1)N2CCC	618013106	IEBZNWISOAWKTG-ULQDDVLXSA-N	492.696	3.443	0	1	JGAF	
CCOC(=O)C(C(=O)OCC)[C@]1(c2ccc(Br)c(F)c2)NCCc2c(C)ccnc21	963067948	BDAOIHSCIKCBAD-QFIPXVFZSA-N	479.346	3.423	0	1	JGAF	
CS(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3ccnc(N4CCOCC4)n3)cc2)c(Cl)c1	1857633364	ZGXUPBLQMZNPAY-UHFFFAOYSA-N	472.954	3.289	0	1	JGAF	
CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc(-c2ccc(Br)cc2)on1	1857638176	PXWABBOQBJPJCQ-KRWDZBQOSA-N	461.316	3.298	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@H]2C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O	2356567461	URWRDOZLVNFETF-PVFKLQNASA-N	486.561	3.127	0	1	JGAF	
O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)C1CCCCC1)C1CC1	95600933	BEAIZLANBHGTQC-VXKWHMMOSA-N	460.018	3.465	0	3	JGAF	
COC(=O)[C@H](C(C)C)N1Cc2nnn(Cc3ccc(C)cc3)c2-c2ccccc2S1(=O)=O	96019970	DPPFGXNSVDADFU-NRFANRHFSA-N	454.552	3.004	0	3	JGAF	
N=C(N)c1cccc(-n2cccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1	13861912	JBXPBUBPPSOBQS-UHFFFAOYSA-N	459.531	3.328	0	1	JGAF	
CN(C)CCN1C(=O)c2cccc3cc(NC(=S)NCc4ccc5c(c4)OCO5)cc(c23)C1=O	28712279	QRTVIFZCQAXQDT-UHFFFAOYSA-N	476.558	3.213	0	1	JGAF	
COc1ccc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1cccc(CN2CCNCC2)c1	40953775	YMLDKXCNWFTSCB-UHFFFAOYSA-N	459.546	3.426	0	1	JGAF	
CCCCOC(=O)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82080997	DWVYOMPYOVDYIC-LJQANCHMSA-N	494.500	3.298	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1	82207945	IXVQGSGZDIRCCJ-ZEQRLZLVSA-N	483.584	3.043	0	1	JGAF	
CN(C)C1CCN(Cc2cc3nc(-c4cccc5nccn45)nc(N4CCOCC4)c3s2)CC1	95555410	UKBGUXPECJIFEA-UHFFFAOYSA-N	477.638	3.369	0	1	JGAF	
NC(=O)c1ccc(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1	95578101	SNJCPQOUFRRWLQ-UHFFFAOYSA-N	495.523	3.262	0	1	JGAF	
O=C(CCN1CCCCC1)N[C@@H]1CC[C@@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)O[C@H]1CO	95675348	QXXUXEAVRGHKMM-HBMCJLEFSA-N	486.440	3.014	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C)[C@@H](C)CO3)c1	95687965	KASSFFCWQJULDI-LLJLJFOGSA-N	469.582	3.383	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C	95690708	POIAECOHAGPJOS-GGUMNFRJSA-N	454.571	3.046	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)C1CCC1	95701235	KVAMXDDXXUCBEG-YGKZAACZSA-N	469.557	3.366	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)Cc1cncnc1	95711188	MXSDWDUFEFSQDV-RHGYRFJNSA-N	479.556	3.030	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95713124	NICMGLNUNPCMMY-KHLBRYDPSA-N	459.612	3.015	0	1	JGAF	
Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccc6c(c5)OCO6)C[C@@H]34)cc2)c1	95794963	NFYAYVQEBGGXMC-QHWMMSMNSA-N	470.525	3.202	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCOCC2)[C@@H](CO)N3C)cc1	95877826	LVHOCHAPWRIPQI-DNRSQYFGSA-N	477.605	3.182	0	1	JGAF	
CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]2N1Cc1cc(F)ccc1F	95881390	GGDCOKGBSDSLAN-MHOPESGUSA-N	497.517	3.233	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccc(Cl)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21	95893214	SDVZNQMNQVCLRJ-YVWKXTFCSA-N	458.898	3.448	0	1	JGAF	
COc1cccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5cccc(OC)c5)C[C@@H]3N4)cc2)c1	100101289	AQSXDVXOPRXIIP-LNWKWYTESA-N	450.560	3.499	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)[C@@H]1C(=O)OCC(=O)N[C@@H](C)c1ccccc1	102714275	DCGYPZVVLZQZKO-VVYGKFLPSA-N	458.511	3.141	0	1	JGAF	
CC(C)(C)OC(=O)NCc1nc(-c2nc(C(=O)NCCCCCC(=O)NO)cs2)cs1	147377165	CQLJYHNTHMSMLR-UHFFFAOYSA-N	469.589	3.087	0	1	JGAF	
O=S(=O)(Nc1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)ccn1)c1ccccc1	149010604	OBGYDJVKRQRVGO-OAHLLOKOSA-N	452.565	3.328	0	1	JGAF	
COC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@@H]1c1cccc(NC(=O)NCCCN2CCCCC2)c1	169717212	MAJXEQPTAVXRPC-GMAHTHKFSA-N	484.597	3.478	0	1	JGAF	
Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2ccnc(N3CCN[C@H](C(C)C)C3)c2)cc1	199940822	NKPDOAKEBATUJP-QFIPXVFZSA-N	468.627	3.334	0	1	JGAF	
O=c1nc(OC[C@@H]2CCCO2)cc2n1CCc1cc(OC[C@@H]3COc4ccccc4O3)ccc1-2	209710131	KDLPXVRMQPGORL-VQTJNVASSA-N	462.502	3.243	0	1	JGAF	
O=C(NS(=O)(=O)N1CC[C@H](O)C1)c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F	216203371	ZQSXVDXKQGIEEG-IGMNZBQBSA-N	486.993	3.116	0	1	JGAF	
CO[C@@H]1CCC[C@H](C(=O)CN2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)OC(C)(C)C)C1	253791941	UHFGEKKRWIBCPB-AFXVXQJMSA-N	472.626	3.294	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@@H](C)O	299875857	DPKBZFQFPMKZMG-NQSCKRDGSA-N	485.650	3.398	0	1	JGAF	
CNS(=O)(=O)c1cc(-c2nc3c(Br)cc(OC(F)(F)F)cc3[nH]2)n(C)c1	586946731	FBWSREMRICQBRK-UHFFFAOYSA-N	453.240	3.138	0	1	JGAF	
O=S(=O)(O)c1ccc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1	587169903	FKNONRXBGZSUQC-UHFFFAOYSA-N	453.498	3.478	0	1	JGAF	
CN[C@H](c1cccnc1)c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1	587224235	GQSANOVJWUMGDD-RUZDIDTESA-N	469.593	3.266	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1	587840652	MEWIQMMJTZFKNW-SPLOXXLWSA-N	483.403	3.407	0	1	JGAF	
CC[C@@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1	653665376	IJNCLBHMLWMJOZ-DGCWBMGLSA-N	450.465	3.028	0	1	JGAF	
CCOC(=O)CCCCN1C[C@]2(c3c(ccc(OC)c3OC)C[C@H](C)N2C)[C@H]2CCCN2C1=O	962631339	RFWIXHKPHYDKGS-CNDUHNDJSA-N	473.614	3.409	0	1	JGAF	
CCOC(=O)[C@]1(CC(=O)c2cccc(OC)c2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12	962662832	IWGLHMVZSJRSAC-SVBPBHIXSA-N	476.529	3.373	0	1	JGAF	
C[C@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C(F)(F)F)cn3)c2)c2cncc(F)c21	1772607230	WIQHTXCEWFSXNT-GFCCVEGCSA-N	490.417	3.209	0	1	JGAF	
COc1c2c(cc3oc(CO)c(Cc4ccc(NO)cc4)c(=O)c13)O[C@@H]1[C@@H]2CCC[C@]1(C)O	2356318425	PGQXBIPXKQBOKJ-HGPNYFESSA-N	453.491	3.465	0	1	JGAF	
C[C@@H]1CN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6C(=O)CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]2(C1)C(=O)N4C	2356791516	IQJMIHBSMIPBRL-PUJSKASESA-N	477.605	3.362	0	1	JGAF	
CCc1cccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)c1	9428937	GLKAIKRKWWGHPZ-QMHKHESXSA-N	455.580	3.338	0	3	JGAF	
COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1	12480102	NHONQVAVKGTBDY-GHTZIAJQSA-N	472.538	3.302	0	3	JGAF	
O=C1NCN(c2ccccc2)C12CCN([C@H](c1cccs1)c1nnnn1C1CCCC1)CC2	72136271	NRGCQKIHOYSSNA-OAQYLSRUSA-N	463.611	3.368	0	3	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCCO	4152187	ANFICKQJFWWGSJ-CTNGQTDRSA-N	493.354	3.065	0	1	JGAF	
COC(=O)C1=C(c2ccc3c(c2)OCO3)O[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H]1COC(C)=O	5811250	IZLCLGTZWMSOLZ-KSFYIVLOSA-N	486.473	3.276	0	1	JGAF	
COCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(Br)c2)C1=O	15955630	OIESAWQEJTXEOJ-DENIHFKCSA-N	468.351	3.262	0	1	JGAF	biogenic
COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3CO[C@H](OCCF)[C@H]23)OCO4)cc(OC)c1OC	26262555	XMVDTHJMVFZHLM-ROUWEFBNSA-N	462.470	3.195	0	1	JGAF	
O=C(O)[C@H](Cc1ccc(N2Cc3ccccc3C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1	27318264	XUYCSWSUVSTTQV-DQEYMECFSA-N	497.551	3.150	0	1	JGAF	
CC1(C)C(=O)N(C2[C@H]3CC4C[C@@H]2CC(C(N)=O)(C4)C3)C[C@@H]1COc1ccc(-n2ccnc2)cc1	28604037	AVSHDHHSWZFVQY-MTGYYIMNSA-N	462.594	3.416	0	1	JGAF	
Cn1nc(C[C@@H](CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2	33972246	YTAHOLPCQRGOAW-SFHVURJKSA-N	464.522	3.324	0	1	JGAF	
CCCN1C(=O)/C(=c2/sc3nc(-c4ccc(F)cc4)nn3c2=O)c2cc(Br)ccc21	35060932	PJDWCIIGEIRSCB-WUKNDPDISA-N	485.338	3.394	0	1	JGAF	
CN1C(=O)NC(=O)[C@@]12Cc1ccc(NC(=O)CN(Cc3cccc(Cl)c3)C(=O)C(C)(C)C)cc1C2	45259981	IBIHYZWSUPCASV-SANMLTNESA-N	496.995	3.372	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N[C@@H](CN2CCCC2)c2ccccc2)cc1	45358957	OKHHPLNBYAOOBI-ZEQRLZLVSA-N	471.623	3.192	0	1	JGAF	
O[C@@](CN(Cc1cn(Cc2ccc(Cl)cc2)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F	64286874	PMLSMJFNYFOCJD-DEOSSOPVSA-N	499.953	3.402	0	1	JGAF	
O=C(O)Cn1cnc2c(N3CCOCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21	66100030	YMCARKMAVVWSAM-UHFFFAOYSA-N	450.543	3.407	0	1	JGAF	
CCOC(=O)N1CCN(c2nc(NCc3ccc4c(c3)OCO4)c3cc(OC)c(OC)cc3n2)CC1	82136427	RREPGAYEXJRSIZ-UHFFFAOYSA-N	495.536	3.266	0	1	JGAF	
C[C@H](NC(=O)c1ccc2c(c1)nc(Nc1ccc(Cl)c(Cl)c1)n2CCCO)C(N)=O	82191181	VYLYWFSIRAOUMT-NSHDSACASA-N	450.326	3.073	0	1	JGAF	
CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)C1	82193354	UPBVCVMGGLFQOR-ACRUOGEOSA-N	483.565	3.205	0	1	JGAF	
C[C@H](c1ccc(C=O)cc1)[C@H]1C[C@@H]([C@H]2C[C@H]3CC[C@H]4CCC[C@]45[C@@H](O)C[C@H]3[C@@H]5N2)[C@@]2(O)CN12	85547700	ZRLZBAPYNPRQEX-DYYOKRALSA-N	450.623	3.303	0	1	JGAF	biogenic,in-vitro
COc1c2c(cc3oc4c(c(=O)c13)[C@H](c1ccc(NO)cc1)C=C[C@@H]4O)O[C@H](C(C)(C)O)C2	85594456	ROWQEWYKWPDNDW-QOKNQOGYSA-N	451.475	3.412	0	1	JGAF	biogenic,in-vitro
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)Cc1cccnc1	95729877	GZXGVCWGUQOPSM-IECBHUPTSA-N	450.583	3.396	0	1	JGAF	
COc1ccc(CNC(=O)C[C@H]2C[C@H]3c4cc(NC(=O)C5CCC5)ccc4O[C@H]3[C@@H](CO)O2)cc1	95903106	QQFSWHWRRZLIPD-FWSIMYTDSA-N	480.561	3.135	0	1	JGAF	
CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)N[C@@H](CC(=O)O)c1cccc(Br)c1)C(=O)C2	101273519	OCTVJPVMQRBIAV-WTANOLMUSA-N	458.374	3.280	0	1	JGAF	
CN(C)C(=O)c1cc2ccc(Nc3nccc(-c4cc(O[C@H]5CCC(=O)NC5)ccn4)n3)cc2n1C	144296580	KWXKEGJIGHTRPF-IBGZPJMESA-N	485.548	3.133	0	1	JGAF	
O=C(Nc1ncc(Br)s1)[C@@H]1[C@@H]2CC[C@H]([C@H]1C(=O)NCC1CCNCC1)C21CC1	168321875	RGBYRGMNPBKUEG-OCVGTWLNSA-N	467.433	3.012	0	1	JGAF	
CSc1cnc(-c2ccc(NC(=O)Nc3ccc(C(N)=O)cc3)cc2)nc1N1CCOCC1	205770883	HXJCKDRALQIVGG-UHFFFAOYSA-N	464.551	3.445	0	1	JGAF	
Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@@H](c1ccc(Br)o1)OCC3	209535977	NFIWFDOGPJDOQU-LJQANCHMSA-N	456.296	3.181	0	1	JGAF	
Cn1cnc2ccc(-c3cccc(OC[C@H](O)CN4CCc5ccccc5[C@@H]4CC(N)=O)c3)cc21	220893343	WHFJLNJNRGTUTD-GJZUVCINSA-N	470.573	3.455	0	1	JGAF	
COc1ccc(COc2ccc(Cn3c(=N)[nH]c4cc(N5CCN(C)CC5)ccc43)cc2OC)cn1	473182542	DANNFAQHLGBAQY-UHFFFAOYSA-N	488.592	3.240	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(Cl)nc(Cl)c3[nH]2)cc1	586939738	DMWBECDSBYEHAT-AWEZNQCLSA-N	468.366	3.215	0	1	JGAF	
O=S(=O)(Cc1nc2ccc(CN3CCOCC3)cc2[nH]1)Nc1ccc(N2CCCCC2)cc1	586950249	CGAOPTMZWZIMLU-UHFFFAOYSA-N	469.611	3.327	0	1	JGAF	
CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(C(N)=O)cc4[nH]2)cn3C2CC2)CC1	587173392	ZNJANTYWMFDNNS-UHFFFAOYSA-N	474.540	3.260	0	1	JGAF	
N=c1[nH]c2nc([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc-2c(Cl)[nH]1	587205125	XVXWDDYYVMMOFL-MRXNPFEDSA-N	480.912	3.471	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(N3CCOCC3)nc3ccccn3c2=O)N1	587794471	VFMPOVUHOFCLQY-RBZFPXEDSA-N	473.346	3.056	0	1	JGAF	
O=C(Cn1cc(C(=O)N2CC[C@@H](C(=O)O)[C@H]2c2ccccc2Cl)ccc1=O)NCc1ccccc1	618016865	GVZYOJIBNUJASC-HYBUGGRVSA-N	493.947	3.106	0	1	JGAF	
Cc1cc(C)nc(-n2cc([C@@]3(c4ccccn4)N[C@@H](C(=O)C(F)(F)F)Cc4ccccc43)nn2)n1	962765744	MZDWOLPFXXACLQ-WZONZLPQSA-N	479.466	3.007	0	1	JGAF	
CN1CCN(c2ccc([C@]3(C)c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)s2)CC1	963136556	GDEQHWHYZHPIDA-OYHNWAKOSA-N	478.640	3.466	0	1	JGAF	
C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3c(O)nc4ccccc43)ccc2Br)C1	1857620381	MVTODODSQINPLL-ZDUSSCGKSA-N	493.383	3.174	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)[C@@H]1[C@@H](C)[N@@]1C)CC2	1857624550	RYKLWHBNLXWTRN-GECUEPRUSA-N	470.591	3.268	0	1	JGAF	
COc1cc(C2=N[C@H]([C@H]3SC[C@@H]4[C@H]5SC[C@@](C)(C(=O)N34)N5C)CS2)c(O)c2ccccc12	2356436041	YMNOSVQKCORTHR-AJJDVKQOSA-N	487.672	3.463	0	1	JGAF	
CC1=C(CO)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@H]3[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	2356529477	IGFKUMFULSVXQU-HQLPXJPTSA-N	470.606	3.401	0	1	JGAF	
Cc1c(C(=O)NCCCN2CCCCCC2)sc2ncn(CC(=O)N3CCCC[C@@H]3C)c(=O)c12	4201258	GZZCNODVHKJXIH-SFHVURJKSA-N	487.670	3.163	0	1	JGAF	
COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1	4296916	PRLGDOUVYWFCBU-SYYKKAFVSA-N	471.941	3.234	0	1	JGAF	
O=C(COc1ccccc1)N(C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccccc1	5596764	UGDYGBWAXDXZIP-UHFFFAOYSA-N	479.558	3.225	0	1	JGAF	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C	25548327	JWRMHDSINXPDHB-DPWOQKSSSA-N	494.575	3.441	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2[C@H]3C[C@](c4ccc(F)cc4)(CO3)[C@H]2C/C=C\COCC(=O)O)cc1	26009594	VKCDILGBHZGOCB-QIIAAMEMSA-N	489.565	3.185	0	1	JGAF	
CC(C)C[C@H](O[P@](=O)(O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)O	58532979	KUUHEZDFPLMXFM-NZSAHSFTSA-N	486.502	3.491	0	1	JGAF	
CC(C)N1CNc2c(N(CCN(C)C)Cc3ccccc3)nc(N3CCCC[C@@H]3CCO)nc21	70719299	XJFNVIYOQGYWMY-JOCHJYFZSA-N	467.662	3.384	0	1	JGAF	
C/C(=C/Cc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)O[C@](C)(CO)C=C3)CO	71334424	KUZOHQFKZOINRC-ZJFKJXKVSA-N	452.459	3.215	0	1	JGAF	
COc1cc2nc(N3CCN(c4ccccc4F)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	82131058	UNLLSXQRQRKSLC-IBGZPJMESA-N	494.571	3.193	0	1	JGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1	82236740	HZDXLRPJQQJTOV-RBDMOPTHSA-N	493.048	3.012	0	1	JGAF	
CNC(=N)N[C@H]1CCC[C@H]2CC[C@H]([C@H](O)C[C@@H](CCc3ccc(O)c(OC)c3)OC(C)=O)C[C@@H]21	85628332	HOPPGXHNKOVFBD-VWBQFJCQSA-N	475.630	3.345	0	1	JGAF	biogenic,in-vitro
O=C(NCCCN1CCCC1=O)c1cnc(NC2Cc3ccccc3C2)nc1NC1CCCC1	95594701	XQADCPZKSGNZMK-UHFFFAOYSA-N	462.598	3.153	0	1	JGAF	
O=C(NCCCN1CCCC1=O)c1cnc(NCCc2ccccc2F)nc1NC1CCCC1	95596260	KCWJVSFFMUAOGC-UHFFFAOYSA-N	468.577	3.367	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C(=O)CC1CC1	95701047	CDIPOTWMFOXQGV-AXHZCLLHSA-N	486.634	3.381	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(/C=C/c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95711106	YVQHZTJPCFDKRP-RLYJQERXSA-N	486.634	3.494	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1nccs1)CC31CN(Cc2ccncc2)C1	95865064	MOEADTRWTJDHBC-NRFANRHFSA-N	461.591	3.331	0	1	JGAF	
O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2Cc1cncnc1	95880153	QLWPQWLBZURIHO-FRRISVFZSA-N	493.567	3.108	0	1	JGAF	
COc1cccc(NC(=O)C[C@H]2CC[C@@H]3[C@@H](COc4ccc(NC(C)=O)cc4C(=O)N3C)O2)c1	95888372	SHORXKAHAPWGHI-KJXAQDMKSA-N	467.522	3.063	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccc1F	95901262	PQGDHXQAWUKBGY-SNORNCBISA-N	468.525	3.265	0	1	JGAF	
CCc1cc(-c2noc(-c3ccc(C4CCCC4)c(C)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	103244060	FBGGDKULTNZJGZ-NRFANRHFSA-N	494.592	3.484	0	1	JGAF	
CCCCCCC[C@@H](O)CC[C@H](NC(=O)C(C)(C)CO)C(=O)N[C@H](COC)Cc1ccccc1	139948845	JJRNURYCCRPOKI-VXNXHJTFSA-N	478.674	3.365	0	1	JGAF	
CN=[S@@](C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)cc1OC	169684909	IFRYUGXGLYZVSY-GSEQWSPDSA-N	458.382	3.259	0	1	JGAF	
NCC[C@H](Nc1nccc(-c2cnc3c(N[C@H]4CC[C@H](N)CC4)nccn23)n1)c1ccccc1	169701259	CAJDFWNCCCNSKI-ZCNNSNEGSA-N	457.586	3.370	0	1	JGAF	
COC(=O)c1ccc(COc2ccc3c(c2)CCn2c-3cc(OC[C@H]3CCCO3)nc2=O)cc1	209710579	HNJNMWYFPRLYNK-OAQYLSRUSA-N	462.502	3.390	0	1	JGAF	
OCCN1CCN(c2nc(Nc3ccc(I)cc3)c3ccccc3n2)CC1	473081258	BDZPGNMJAAIABA-UHFFFAOYSA-N	475.334	3.092	0	1	JGAF	
O=C1[C@H]2Cc3ccc(OCc4cccc(N5CCOCC5)c4)cc3CN2C(=O)CN1C1CCCC1	473088706	JKQDLVRCZQTEFH-AREMUKBSSA-N	475.589	3.140	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cncc(Br)c4[nH]3)cccc12	586941872	OWZSGSMBLKQFKQ-UHFFFAOYSA-N	460.357	3.418	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc([C@@H](N)c3cc(OC)c(OC)cc3Br)[nH]c2c1	586974016	AWLMUPPFCJGWGZ-IBGZPJMESA-N	497.415	3.469	0	1	JGAF	
Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cc(I)cnc4[nH]3)cc12	587036812	AGNWZZGPVWJLSO-QMMMGPOBSA-N	466.308	3.310	0	1	JGAF	
COc1cc2c3c(c1)O[C@H](c1c(N4C[C@@H](C)O[C@H](C)C4)nc4c(C)cccn4c1=O)[C@@H](C2)C3=O	587437551	GVTLHDXBPGJDNJ-YMPLYOIOSA-N	461.518	3.114	0	1	JGAF	
COC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587588707	RNUINZSOMGTODJ-QFQXNSOFSA-N	472.453	3.367	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2c(O)nc(=O)n(Cc3ccccc3)c2N)N1	587758231	IDMGCNXKONQMMC-VERVWZFWSA-N	473.346	3.279	0	1	JGAF	
COc1cc([C@@]2(C(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OC	587806545	JZEOXPAUILQJSQ-WVDJIFEKSA-N	454.292	3.476	0	1	JGAF	
COc1cccc2c3c(cnc12)CCN[C@@]3(CC(C)=O)c1ccc(OC(C)=O)c(OC(C)=O)c1	963055668	KPEFJFGJTRZQQP-SANMLTNESA-N	462.502	3.462	0	1	JGAF	
CC(C)[C@@]1(Cc2cccnc2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963686988	MMJSRRRHJIXHRV-PNIUZAESSA-N	473.573	3.208	0	1	JGAF	
CC(C)[C@@H](O)[C@H](O)C[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356431739	CMQFLGLLNCCPHC-LYNDHJLDSA-N	452.676	3.352	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2C[C@@H]3[C@H](CC[C@]4(C)[C@H](c5ccoc5)OC(=O)C[C@]34O)[C@@]1(C)C2=O	2356603255	DHOGMVZKDSCUKA-XXQLSCTOSA-N	486.561	3.415	0	1	JGAF	
Cc1cccc(N2CCN(C(=O)c3nn(C)c4c3CS(=O)(=O)c3ccccc3-4)C[C@H]2C)c1	8588294	RREQQVXYJJFMJG-QGZVFWFLSA-N	450.564	3.034	0	3	JGAF	
CCNC(=O)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2	13559647	HXAMYHYXTZMWQW-UHFFFAOYSA-N	468.552	3.160	0	1	JGAF	
CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C	13762543	MEZUSOWGGDBTTI-KSZLIROESA-N	484.519	3.096	0	1	JGAF	
CSc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)c3ccc(F)cc3)C2)cc1	13809647	REXWHQWDLOBKEX-GOSISDBHSA-N	465.616	3.300	0	1	JGAF	
COC(=O)c1ccccc1-c1ccc(CNc2ncccc2NC(=O)CS(C)(=O)=O)cc1	28523129	WIFFLOZHWDVEPJ-UHFFFAOYSA-N	453.520	3.130	0	1	JGAF	
CC(=O)NCCn1c(=O)c(-c2cccnc2)nc2cnc(NCc3ccc(Cl)c(Cl)c3)nc21	40430027	AUSRQKFDMUEKHR-UHFFFAOYSA-N	484.347	3.304	0	1	JGAF	
CC(C)OCCCNC(=O)[C@H](C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21	43746577	CJPOILWVIULFMZ-YRSQORNKSA-N	488.588	3.074	0	1	JGAF	biogenic
Cc1cnc2c(S(=O)(=O)N3C[C@@H](C(=O)N(C)C4CCN(C)CC4)c4ccccc43)cccc2c1	49037213	VVFPEFIJIGGTGQ-JOCHJYFZSA-N	478.618	3.388	0	1	JGAF	
COc1cc(O)c2c(c1Cl)C(=O)OCCCCC(=O)N[C@H](c1nc(C)no1)CSC2	71316630	NFUZAGIOPMGFQM-LBPRGKRZSA-N	455.920	3.177	0	1	JGAF	
NC(=O)[C@@H](CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O	71319454	PJSFXHFHJMXWMG-NRFANRHFSA-N	469.541	3.037	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@@H](C)O	82220627	MONQKVMSVDBRSC-VEXUSMLFSA-N	482.621	3.219	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)c1cccnc1	95700479	FOQJTLQVSZVBCB-JXQFQVJHSA-N	474.561	3.136	0	1	JGAF	
COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)C4CC4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95854712	UMADZZSLFLIMQW-UDCNLSRBSA-N	495.620	3.396	0	1	JGAF	
CCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1	95900840	UMXSQZGGXDMCPL-FTJYFCJYSA-N	457.502	3.380	0	1	JGAF	
C/C=C(\C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@H]2C[C@@H]2CC[C@@H](OC(=O)/C=C/[S@@](C)=O)[C@@H](C)[C@]21C	100784240	VIUDBOBKMBZVGZ-LTEQGBIJSA-N	464.580	3.366	0	1	JGAF	endogenous,in-man
COCCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2c3ccccc3nc-2c1O	101753154	DEPKUHOXWZHDKH-UHFFFAOYSA-N	496.589	3.356	0	1	JGAF	
Cc1csc2nc(C(=O)NCc3cccc(OCCCCSc4nc[nH]n4)c3)[nH]c(=O)c12	114402584	CTRJWUNIPJHDHH-UHFFFAOYSA-N	470.580	3.292	0	1	JGAF	
COc1ccccc1N1CCN([C@H](C)CCN2C(=O)[C@@H]3Nc4ccccc4[C@@H]3N(C)C2=O)CC1	169291624	MJSWUYVQRQFXAK-QFWMQHCXSA-N	463.582	3.025	0	1	JGAF	
O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)[C@H]1CCC(=O)N1C(=O)C1CCCCC1	208507928	PXISRFQXSJMITK-JOCHJYFZSA-N	475.033	3.066	0	1	JGAF	in-vitro
COc1cnc2ccc(=O)n(CCN3CCC(NC(=O)Nc4ccc(Cl)cc4)CC3)c2c1	299832874	XDAXEKZFORLGJT-UHFFFAOYSA-N	455.946	3.345	0	1	JGAF	
Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1	586941279	RPUSJWYCWXUEIG-VOTSOKGWSA-N	450.314	3.422	0	1	JGAF	
O=S(=O)(NCc1nc2ccc(Br)nc2[nH]1)c1ccc(Br)s1	586941525	ARCIQAJRAHVSIE-UHFFFAOYSA-N	452.153	3.023	0	1	JGAF	
Cc1cc(Br)cc2[nH]c(-c3nn(CC(=O)O)cc3I)nc12	587186537	XINRHQNKFYAQGR-UHFFFAOYSA-N	461.057	3.187	0	1	JGAF	
COc1cc(OC)c([C@@]2(CCCC(=O)O)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1OC	963028319	OZQKXWBYBSEYEB-MQNRADLISA-N	454.523	3.264	0	1	JGAF	
CN(c1cccc(C(=O)NCCNC(=N)N)c1)S(=O)(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1	1857536313	MVVORPIAEXJBGU-UHFFFAOYSA-N	487.670	3.320	0	1	JGAF	
C[C@@H](c1ccc(Cl)cc1)n1nnc2c1NC(=O)C[C@]21C(=O)N(CC(=O)O)c2ccc(Cl)cc21	1857586842	HCCBGDROFJNASJ-KPWVOAKYSA-N	486.315	3.254	0	1	JGAF	
O=C(CCN1CC[C@H]2COC[C@H]2C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2	1857621688	DAZGOXGQRQQVEU-LSDHHAIUSA-N	469.636	3.362	0	1	JGAF	
COc1cc([C@H]2Oc3ccc(C=CC(=O)NCCc4ccc(O)cc4)cc3O[C@H]2CO)ccc1O	2356429389	SUSRJKSSWXDFKP-AHKZPQOWSA-N	477.513	3.352	0	1	JGAF	
CC(C)(CC(=O)O)CC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(C=Cc4ccc(O)cc4)cc3C(=O)N2C1	2356854159	RMAWSHKVGCVKQU-AVRDEDQJSA-N	491.544	3.105	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)NC1CCCCC1	61921751	OGZPXVICVFGSKM-YZVOILCLSA-N	497.434	3.038	0	3	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCC(C)(C)CO	773191	POINWLVTRMMJBC-JTHBVZDNSA-N	456.539	3.329	0	1	JGAF	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NCCCN(C)C)C(=O)[C@@]31C	2111102	XIECZEJRQIYTDX-HHHXNRCGSA-N	489.576	3.098	0	1	JGAF	biogenic
COc1ccc([C@@H]2C[C@@H](c3ccc(I)cc3)Nc3nnnn32)cc1OC	2916476	VDZMJLKQIUQOMF-GJZGRUSLSA-N	463.279	3.441	0	1	JGAF	
CC(=O)NC[C@H]1CN(c2ccc(-c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)c(F)c2)C(=O)O1	3980025	MKANDICJBVWDOV-HNNXBMFYSA-N	497.454	3.441	0	1	JGAF	
C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN)C(=O)O)CC[C@@]1(C)c1cccc(O)c1	6718195	NJMRZSKWGQAAIB-DVUKNSKVSA-N	481.637	3.159	0	1	JGAF	
CC(C)OC(=O)CCN(C(=O)CCCOc1ccc2c(c1)CN1CC(=O)NC1=N2)C1CCCCC1	26946720	IEISZQKIUFRXMZ-UHFFFAOYSA-N	484.597	3.282	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4cccc(Cl)c4)n3)nc2n(CCC)c1=O	29060858	JFADLCAUAYZHSS-UHFFFAOYSA-N	483.960	3.170	0	1	JGAF	
COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)[nH]c3C[C@H]2CN1C(=O)c1ccccc1	33363650	KAFZPGLWPPWEBJ-MUXSNRJPSA-N	471.557	3.283	0	1	JGAF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN([C@H]2CCC[C@H](c3ccccc3)C2)C[C@@H]1O	64550053	MMTWWZRCHNIORG-QGQQZZQASA-N	489.538	3.323	0	1	JGAF	
CN1CCC2(CCN(c3ccc(C(=O)NC[C@H](O)c4ccccc4)nn3)CC2)Oc2ccccc21	71316511	WGKNCBOCXQLHDO-QHCPKHFHSA-N	473.577	3.198	0	1	JGAF	
CCc1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)NCCCN2CCCC2)cs1	82071615	YORKOTUEARCIOK-LJQANCHMSA-N	460.669	3.339	0	1	JGAF	
CC[C@H](COC)Nc1nc(N2CCCN(C(=O)c3ccoc3)CC2)nc2cc(OC)c(OC)cc12	82118872	XAYSJDJSIHIPQJ-GOSISDBHSA-N	483.569	3.429	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)Cc2ccccc2OCc2ccccc2)C1	82198403	VJOWGNUMKLSDRG-TUACAJSNSA-N	468.594	3.091	0	1	JGAF	
C[C@H]1Cn2c(c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1	82207180	ABCYKOOHRZEVPH-LBPRGKRZSA-N	475.332	3.489	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)CN(C)C(=O)c2ccccc2)C1	82219383	OCXQDMQBXPCHAM-ICDZXHCJSA-N	477.605	3.349	0	1	JGAF	
O=S(=O)(c1ccccn1)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CC1	95581172	JYPRYQHNUHZCFR-UHFFFAOYSA-N	461.547	3.320	0	1	JGAF	
Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(S(=O)(=O)c5cccc(F)c5)C[C@H]34)cc2)cc1	95866065	FHQZFQVDMAZEJQ-MZKUHISZSA-N	480.561	3.161	0	1	JGAF	
CN(C)C(=O)[C@H]1[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccc1F	95880646	FRYLOIRJWOJPMI-MNPDLOSFSA-N	465.569	3.197	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CC3)CC[C@H]21	95888570	FYKALRNIYOTQTK-WPYKKVEZSA-N	469.582	3.112	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@H]1CO2	95892951	YBRLGVDHYMUGPQ-OMQCEKBZSA-N	494.592	3.476	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCc2ccc(-c3nnc4n3-c3cccnc3Nc3ccccc3-4)cc2)c1	96174036	LEFFTMGWWQTSLQ-UHFFFAOYSA-N	484.545	3.265	0	1	JGAF	
CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OC	104559579	FHGAFAUQLGHOGY-DLTYFMDKSA-N	474.642	3.327	0	1	JGAF	
COc1ccc(COc2nc(N3C[C@H]4C[C@H]4C3)ncc2C(=O)NCc2ccccn2)cc1Cl	144830493	JERZAFZAPCLCBQ-CALCHBBNSA-N	465.941	3.499	0	1	JGAF	
CC(C)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1	145523114	OEVBZJRMGQUWSV-UHFFFAOYSA-N	484.615	3.480	0	1	JGAF	
CCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	169293230	YNPPLIYNFYQQRC-WSKWCHQVSA-N	495.620	3.279	0	1	JGAF	
CCN[C@H]1CCc2ccc(CNS(=O)(=O)c3cnn(C)c3)cc2[C@@H]1Cc1cccc(F)c1	199978566	AUAICHGVXPZBBZ-ZEQRLZLVSA-N	456.587	3.288	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)CCC(C)(C)O)ncc3F)C2)cc1	261070903	AAVWXJVVOXADFV-OXJNMPFZSA-N	459.566	3.068	0	1	JGAF	
COc1ccc(Cc2nc3cc(C)cc(Br)c3[nH]2)cc1S(=O)(=O)N1CCOCC1	586957240	SVOZNPOUYMHYKG-UHFFFAOYSA-N	480.384	3.254	0	1	JGAF	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1	587230074	HGBZRBLQJXZHNM-VQTJNVASSA-N	486.594	3.409	0	1	JGAF	
CCCn1c(N)c([C@]2(C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)nc1=O	587710900	VEWAHCSSEIUSJV-CQLKUDPESA-N	479.272	3.183	0	1	JGAF	
CCN(c1ccc(-c2csc(CCN3C(=O)c4ccccc4C3=O)n2)cc1)S(C)(=O)=O	587922597	FQBIZTGHNPKQRG-UHFFFAOYSA-N	455.561	3.435	0	1	JGAF	
COc1cc(O)c2c(=O)c(O)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc2c1	653811096	JJQNNHCOTDUBFD-BWKNWUBXSA-N	494.452	3.467	0	1	JGAF	
N=C(O)OCc1cnccc1-c1n[nH]c(CNc2cccc(C(=O)NCc3ccccc3)c2)n1	1772647489	NWNHIBJKHOMOCC-UHFFFAOYSA-N	457.494	3.418	0	1	JGAF	
CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1sc(NC(C)=O)nc1C)[C@@H]23	1772657105	AJPMITDRQFJVQG-MANSERQUSA-N	454.662	3.464	0	1	JGAF	
O=c1nc(O)n(-c2ccccc2)c(=O)n1-c1ccc(Oc2ccccc2)c(O[C@@H]2CCOC2)c1	1857566500	CUOQTABKULPEKC-HXUWFJFHSA-N	459.458	3.049	0	1	JGAF	
CCN(c1ccc(F)c(F)c1)c1nc(=N[C@H]2[C@H]3CC[C@@H]2CN(c2ncnc(C)c2F)C3)[nH]n1C	1857588931	JBJVCVIBFHCBCI-YVWYUNDQSA-N	472.519	3.238	0	1	JGAF	
C[C@@H]1CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6C(=O)CC(C)(C)O5)C(C)(C)[C@H]3C[C@@]12C(=O)N4	2356328206	QHKDAOMEFDLNBK-JEZILZAYSA-N	463.578	3.019	0	1	JGAF	
COc1ccc(C2=NO[C@H](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)cc1	13489893	UFVFDGKDJRNFJR-NRFANRHFSA-N	451.504	3.141	0	1	JGAF	
O=C(OCOCN1c2ccccc2C(=O)N(Cc2ccccc2)S1(=O)=O)c1ccccc1	26974259	ZWAFLXBKUPYHMW-UHFFFAOYSA-N	452.488	3.182	0	1	JGAF	
COC(=O)Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1	27426430	JQLYBDRQGLNGEO-XMMPIXPASA-N	456.502	3.364	0	1	JGAF	
Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4cn(C(C)C)cn4)cc[nH]c3=O)nc12	29040919	UGNWYKNPWHBPKN-UHFFFAOYSA-N	461.570	3.495	0	1	JGAF	
COCCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1	40934081	KGVQZJHSSDOJHG-UHFFFAOYSA-N	471.508	3.133	0	1	JGAF	
COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3cccnc3)n2)cc1	84688508	SDELEDYMMRUSJK-LJQANCHMSA-N	458.565	3.396	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccccc1	95823959	XOJYTORVKQZDSJ-CUVVAGTFSA-N	479.621	3.316	0	1	JGAF	
COc1cccc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@H]3c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)c1	100101300	ZWMIACBVCZSLFM-GPOLMCQNSA-N	491.613	3.193	0	1	JGAF	
CS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H](c3ccc(Cl)cc3)c3cncnc3)CC2)cc1	103302025	FRZSLHWYVJOSPM-QFIPXVFZSA-N	470.982	3.014	0	1	JGAF	
CC(=O)N1CCN(Cc2ccc3cc(C(=O)c4cnn(-c5ccc6[nH]c(C)nc6c5)c4N)[nH]c3c2)CC1	149876249	GZRXWBJYUJUZNW-UHFFFAOYSA-N	496.575	3.016	0	1	JGAF	
CCNC(=O)c1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1F	169009225	AGYXYHWJLHZTCM-IRXDYDNUSA-N	494.571	3.031	0	1	JGAF	
Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@]1(C)C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2	169294442	IDOZZJFHEYUHMV-YGQZOOKUSA-N	467.031	3.247	0	1	JGAF	
COC(=O)c1c(Cl)cccc1-c1ccc2c(c1)CC[C@@H]2NC(=O)C1(NC(=O)C(F)(F)F)COC1	169697123	MTFMCHRVVYXNMF-KRWDZBQOSA-N	496.869	3.345	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@](C)(N)CC1	169699457	JZXPUIHQXOVDHO-NRFANRHFSA-N	461.542	3.364	0	1	JGAF	
CCCC(=O)c1c(O)c(C[C@H]2C(=O)[C@H](C(=O)CCC)C(=O)C(C)(C)C2=O)c(O)c(C)c1OC	169719657	WDDNPTMYLHEXHB-KSSFIOAISA-N	460.523	3.289	0	1	JGAF	
C[C@H](c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1)N1CC(c2ccc(OC(F)(F)F)cc2)C1	205426808	HRPJUVMZFQZVSR-CYBMUJFWSA-N	463.460	3.371	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3ccccc23)c2ccccc2N(C(C)=O)[C@H]1C	210520593	PULKICJRVMLMFR-XWXLMPLOSA-N	488.588	3.229	0	1	JGAF	
O=C(c1ccc(Cl)cc1-n1nccn1)N1CCOC[C@H]1Cc1cc(-c2ncon2)ccc1F	222091001	SBDNJLCIYJRHKZ-QGZVFWFLSA-N	468.876	3.194	0	1	JGAF	
CCOC(=O)[C@@H]1CCCN(Cc2cn([C@H]3CCCC[C@H]3OC(=O)Cc3ccccc3)nn2)C1	254112265	CZMQCMKMUVYUPI-AKIFATBCSA-N	454.571	3.323	0	1	JGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C	299883297	RBMFGDMINHGQMS-SPEDKVCISA-N	493.048	3.156	0	1	JGAF	
COC(=O)c1cc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2c(F)c1Nc1ccccc1	586939135	NGHVJVQVHBHYPK-LBPRGKRZSA-N	472.502	3.005	0	1	JGAF	
Cc1cnc(Cl)c2[nH]c([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc12	586939154	ZSGQUOOLPAVAED-ZDUSSCGKSA-N	477.395	3.027	0	1	JGAF	
Nc1nc(O)c2nc([C@@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2n1	587010905	OARHRYUUSCFKLW-OPZHNPPLSA-N	493.949	3.271	0	1	JGAF	
CCCCC[C@]1(CC(=O)N[C@H]2CCOC2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587575781	DIOXOTJKILIACY-SMTRDTIPSA-N	453.491	3.495	0	1	JGAF	
C[C@]1(c2cccc(S(=O)(=O)NCCC(=O)O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587605465	CQJKUBYAMORGOW-XUZZJYLKSA-N	483.498	3.022	0	1	JGAF	
CC1(C)O[C@@H]2CO[C@]3(COC(C)(C)O3)[C@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)[C@@H]2O1	587609566	NRCGGTXIUYLTLM-GSGWKPSKSA-N	470.474	3.122	0	1	JGAF	
CC(=O)NCCNc1cc(N2CCN(C(=O)C(C)(C)c3ccccc3)CC2)nc2ccccc12	653825413	PVGJKZNHWNNHPN-UHFFFAOYSA-N	459.594	3.409	0	1	JGAF	
COc1ccc(-n2nc([C@]3(C)NC4(CC4)Cc4ccc(Br)cc43)c(O)nc2=O)cc1	961615597	QCZKAHOTJLYYPN-OAQYLSRUSA-N	469.339	3.046	0	1	JGAF	
C[C@H](C(=O)NCc1ccccc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@H](C)[C@@H]2[C@@H]1O	2356309224	NLOZPNUTMXGEQO-BVZURHGKSA-N	464.610	3.351	0	1	JGAF	
COc1cc(CC2([C@H](C[C@@H](CCC[C@H](C)O)OC(C)=O)OC(C)=O)CCNCC2)ccc1O	2356351194	RYXYXJBMLQBBRW-UQJUWTFNSA-N	465.587	3.118	0	1	JGAF	
CC(C)(C)OC(=O)Nc1ccccc1-n1nnnc1[C@@H](C(=O)c1ccc(F)cc1)N1CCOCC1	95599779	GEKVJDJTMKWJIA-HXUWFJFHSA-N	482.516	3.405	0	3	JGAF	
NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(c3ccc(F)c(F)c3)=NO2)cc1	13489863	XIMCACXXOURLNO-HXUWFJFHSA-N	457.458	3.411	0	1	JGAF	
COc1cc2c(Nc3c(F)ccc4c3OCO4)ncnc2cc1OCCCN1CCOCC1	13559422	IRRKXQSEZMFNPY-UHFFFAOYSA-N	456.474	3.351	0	1	JGAF	
CC(=O)O[C@@H]1CC[C@@](C)(O)[C@@H]2O[C@@H](C[C@@]1(C)O)[C@H](C(C)C)[C@H]2OC(=O)/C=C/c1ccccc1	35454814	YJYNHMDZMPPIJI-NNJXSBATSA-N	460.567	3.269	0	1	JGAF	
CCOc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Oc2ccc(C)cc2)CC1	40422202	QHSLISDOIAFQGA-JOCHJYFZSA-N	490.604	3.494	0	1	JGAF	
CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(CO)cc4)cc3)nc21	45374736	KLBQEMTZKYSAER-UHFFFAOYSA-N	488.552	3.442	0	1	JGAF	
Cc1cc(CN2CCN(c3c(Cl)cnc4nc(-c5ccc(OCCO)cc5)[nH]c34)CC2)no1	49089364	JRZOYDCGHBZCQE-UHFFFAOYSA-N	468.945	3.268	0	1	JGAF	
Cc1noc([C@@H]2C[C@@H](C(=O)NC[C@@H]3CCCO3)CN(Cc3nc(-c4ccccc4)oc3C)C2)n1	71341214	UWYSDMPMTSVJTO-NJYVYQBISA-N	465.554	3.242	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccccc2F)N(C(=O)CN(C)C(=O)c2ccccc2)C1	82207913	QRMBTGLVPYKFMQ-UPVQGACJSA-N	483.584	3.043	0	1	JGAF	
Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2ccc(C(=O)O)cc21	95561163	JYTMHPPQZOEYCF-MRXNPFEDSA-N	465.941	3.216	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1ccncc1)[C@H](C)CO2	95692048	PWNDPCFAFIGLCA-KHCICDEESA-N	496.608	3.467	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95703068	FNDKWMIANAFXOJ-NPPFBWRTSA-N	454.571	3.020	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95726833	JHXVNTAKRXRJDO-PWHSHALESA-N	493.670	3.462	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4F)cc3C(=O)N2C)O1	95888200	NTWYNCZCGIYGQZ-BSLALVQMSA-N	484.528	3.377	0	1	JGAF	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCc3ccccc3)O[C@@H]1CO2	95891616	HUHJPZCCOOOXGB-GZGNHOFSSA-N	493.604	3.411	0	1	JGAF	
NC(=O)n1cc(CC(=O)N2[C@H](C(=O)NCc3ccc(Cl)s3)C[C@H]3C[C@H]32)c2ccccc21	143862355	NRDXWTQVZYRICP-PJSAGSTRSA-N	456.955	3.131	0	1	JGAF	
Cc1ccncc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc3c(c1)OCO3)CC2	165854428	LOQUHFMNSIXNSB-UHFFFAOYSA-N	467.485	3.421	0	1	JGAF	
C=CC(=O)Nc1cccc(-n2c(=O)n(C)c3cnc(Nc4ccc(OCCOC)cc4)nc32)c1	212115898	OWIUGBRCEVFDKR-UHFFFAOYSA-N	460.494	3.013	0	1	JGAF	
C[C@H](NC(=O)C(F)F)c1ccc(O[C@H]2CCN(c3ccnc(N(C)CC(F)F)n3)C2)cc1	261099348	FZCSLERZLXVRKX-BBRMVZONSA-N	455.456	3.278	0	1	JGAF	
CCS(=O)(=O)c1ccc2nc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586941665	DHAZFBSFUVZTAS-UHFFFAOYSA-N	472.592	3.054	0	1	JGAF	
CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587611535	SOLIJHRBGAROFJ-HBHVEVMJSA-N	470.474	3.119	0	1	JGAF	
CN(CCNC(=O)OC(C)(C)C)C(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(O)cc1O	653666152	JZQRWFCPYXTEEC-UHFFFAOYSA-N	469.538	3.288	0	1	JGAF	
CCOC(=O)c1cc([C@@]2(CCC(=O)O)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c[nH]1	962917901	HGQOWJWNRCXALC-HFZDXXHNSA-N	494.500	3.397	0	1	JGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@H](c2ccc(O)cc2Cl)N1	963665221	GOAYZDJRFOMQCC-RJGXRXQPSA-N	466.921	3.167	0	1	JGAF	
CCc1nc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2c1cc(C(F)(F)F)n2CCCCO	1772610986	XGQHDWCTMMSVKR-QVKFZJNVSA-N	482.547	3.430	0	1	JGAF	
CCn1nccc1N=c1cc[nH]c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc12	1772629724	BOWPCFWHLSTTRN-UHFFFAOYSA-N	463.563	3.305	0	1	JGAF	
Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC[C@H](C(=O)O)C3)ncnn12	1857764171	ODOUKSLXIJAFFG-AWEZNQCLSA-N	471.443	3.430	0	1	JGAF	
CC(=O)NCc1cccc(OC[C@@H](O)CNCCc2ccc(NC(=O)Cc3ccccc3)cc2)c1	1857767646	OEUJCONLPXXQSV-SANMLTNESA-N	475.589	3.076	0	1	JGAF	
COc1cc(CC[C@@H](O)CC(=O)[C@](CO)(Cc2ccc(O)c(OC)c2)c2cccc(O)c2)ccc1O	2356355022	RDDHBOKCIKWZSM-DFHRPNOPSA-N	496.556	3.246	0	1	JGAF	
COc1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)COc3ccccc3)n(C)n2)cc1OC	2356825078	HBRLGUHLKWLDDW-XKCSPQBFSA-N	490.604	3.477	0	1	JGAF	
Cc1oc2nc1C(=O)N[C@H](C(C)C)c1nc(cs1)C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@@H]2C	14959907	MDIRDFOZMJDCMK-GPCCPHFNSA-N	488.595	3.319	0	3	JGAF	biogenic,in-vitro
O=C(c1ccco1)N1CCC[C@H](c2nc3n(Cc4ccc(Cl)cc4Cl)[nH]nc-3c(=O)n2)C1	104179384	FOLPJDOUQYSJIT-ZDUSSCGKSA-N	473.320	3.434	0	3	JGAF	
O=C(NC[C@@H](O)CO)c1c(-c2ccc(F)cc2)noc1-c1cc(Br)ccc1F	773817	IXKZRYINSLBTPN-CYBMUJFWSA-N	453.239	3.132	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N1CCOCC1	4153771	ZIGBRGUTYGOGGB-UNMCSNQZSA-N	470.522	3.062	0	1	JGAF	
COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)nc(Cc2ccc(C(=N)N)cc2)n3C)c1	13473162	HOJPBPGEDSEDDL-UHFFFAOYSA-N	479.562	3.266	0	1	JGAF	
CCCCc1nn([C@@H](C)C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	13832683	MHHPOVHKEOVCLM-INIZCTEOSA-N	461.526	3.017	0	1	JGAF	
CN1CC(=O)N([C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O	27327256	MKBUVNCINSZLGY-SBQVMTCPSA-N	499.677	3.385	0	1	JGAF	
COc1ccc(OC)c(S(=O)(=O)NCCCNc2ncc(C(=O)c3ccccc3C)s2)c1	28461249	YLEQEZRAROTJCG-UHFFFAOYSA-N	475.592	3.480	0	1	JGAF	
CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCC1)c1ccc(F)cc1F	35835440	IQMFCSQOQFOPHE-UBFVSLLYSA-N	495.570	3.395	0	1	JGAF	
CC(C)[C@@H](O)CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	42876412	SOWQHVUKEGVMMG-SASNHPFXSA-N	452.676	3.496	0	1	JGAF	
CCCCNC(=O)[C@@H](c1cccc(OC)c1)N1C(=O)c2cc(OCCCC)ccc2NC(=O)[C@H]1CO	45373908	JXBKGQISLHCHOR-DNQXCXABSA-N	497.592	3.287	0	1	JGAF	
CC(=O)O[C@@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)[C@H]12	58538570	XBSXKHOEIJSSGQ-UPXLIFQWSA-N	493.648	3.103	0	1	JGAF	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)N1CCCCC1	82084300	QVJQBPSFRNFKHB-JOCHJYFZSA-N	480.590	3.433	0	1	JGAF	
COCCCNC(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1cc(OC)c(OC)c(OC)c1	82143365	CSQVXBHOFZWMQL-IRXDYDNUSA-N	472.586	3.418	0	1	JGAF	
COc1c(Br)cc(/C=C/C(=O)NCCCNCCCCN)cc1Br	84759227	RQACVBWPNQWEEU-AATRIKPKSA-N	463.214	3.068	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95687697	AKGRYRXGPVSFRJ-HOOSLVGPSA-N	467.566	3.291	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN[C@@H](C)CO3)cc1	95688209	VAGKRVUOVMPLBC-HKARXFIJSA-N	455.555	3.041	0	1	JGAF	
O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	95795880	UOPCWUZGXYLQPD-FIXSFTCYSA-N	464.472	3.230	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C	95796085	FSHTZNFJOZLSSX-BXTJHSDWSA-N	459.509	3.403	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1	95833356	SHCPZPIFVBYPHZ-JKSBSHDWSA-N	472.561	3.276	0	1	JGAF	
COc1cccc(S(=O)(=O)N2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(-c3ccccc3OC)cc2)c1	100106901	DZQKONOGFIXGLI-YXFZHOHLSA-N	450.560	3.499	0	1	JGAF	
CC1(C)C(=O)N(C2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)C[C@H]1COc1ccc(-n2ccnc2)cc1	101065236	AVSHDHHSWZFVQY-CETHDCILSA-N	462.594	3.416	0	1	JGAF	
CCc1cc(-c2noc(-c3cc(C)cc(C4CCCC4)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	103245221	VDMVLJQGUXEKOC-NRFANRHFSA-N	494.592	3.484	0	1	JGAF	
CCN(CC)C(=S)SC[C@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1SC(=S)N(CC)CC	103295156	CDTBELAHBKQOHE-CQJMVSDSSA-N	482.759	3.312	0	1	JGAF	
COC(=O)c1ccc(CN2C(=O)N(c3cnn(Cc4c(C)noc4C)c3)C(=O)C2(C)C)cc1	116676358	KLSMWNGUZZSCBV-UHFFFAOYSA-N	451.483	3.070	0	1	JGAF	
COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@H]1COCC[C@H]1NC1CCC(O)CC1	118618068	NERIGTSFGIVGBR-QDIHITRGSA-N	462.534	3.216	0	1	JGAF	
CNC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12	143888249	DTZALMPISSKQES-QRWLVFNGSA-N	488.922	3.049	0	1	JGAF	
CCC[C@]1(C(=O)OC)N[C@@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	169296647	QPSDGQWNXJKTCR-LAWREARLSA-N	494.544	3.068	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cncc(Br)c3[nH]2)C(C)C)cc1	586933645	USSKVSPNCJELOJ-QGZVFWFLSA-N	480.388	3.032	0	1	JGAF	
O=C1COc2cc3[nH]c([C@H](NS(=O)(=O)c4ccc(F)cc4)c4ccccc4)nc3cc2N1	587171458	OWLXOAATLKPUKK-OAQYLSRUSA-N	452.467	3.101	0	1	JGAF	
Cn1nc(-c2nc3ccc(Br)c(F)c3[nH]2)c(I)c1C(=O)O	587179872	HZCOBOZUURNQDP-UHFFFAOYSA-N	465.020	3.168	0	1	JGAF	
CN[C@@H](c1cccnc1)c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1	587224237	GQSANOVJWUMGDD-VWLOTQADSA-N	469.593	3.266	0	1	JGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)O)cc1)O2	587408409	GDHWFWFVPVKWHA-WMZHIEFXSA-N	458.536	3.086	0	1	JGAF	
CC(=O)c1ccc2c(c1)[C@@](C[C@@H](N)C(=O)O)(c1cccs1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962626178	IDXOBQXCMUHEAL-YTZAWJCFSA-N	488.562	3.243	0	1	JGAF	
O=C([C@@H]1Cc2ccccc2[C@@]2(N1)C(C(O)(O)C(F)(F)F)=COc1ccccc12)C(F)(F)F	962728138	CKDJLOAQNNLTFD-KSSFIOAISA-N	459.342	3.095	0	1	JGAF	
CC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@@]12N[C@H](C(=O)O)Cc1cc(F)ccc12	962900424	QWDNJGFHSILHIJ-CAKYRVLISA-N	458.489	3.420	0	1	JGAF	
CCCCn1nnnc1[C@@H](c1cccs1)N1CCC2(CC1)C(=O)NCN2c1ccccc1	72141245	GRWGRMGCDYJKCU-HXUWFJFHSA-N	451.600	3.053	0	3	JGAF	
OCCN(CCO)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12	3815131	OSXILVFPMQVTSK-UHFFFAOYSA-N	456.344	3.404	0	1	JGAF	
COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cccs1	13796710	DYKSJWIXKOGDAF-UHFFFAOYSA-N	484.574	3.122	0	1	JGAF	
COc1cccc2c1CC[C@H]1CN(CCn3c(O)nc4c(sc5ccc(C(N)=O)cc54)c3=O)C[C@@H]21	13807878	PASJPUZERLARRR-HNAYVOBHSA-N	490.585	3.086	0	1	JGAF	
CC[C@@H](C)CC(=O)O[C@H]1C=C2C(COC(=O)CC(C)(C)O)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@@]12CO2	14771232	OOOMMEPVIHNIQK-TXRGHEGWSA-N	494.581	3.193	0	1	JGAF	endogenous,in-man
O=C(NC1=CC=C[C@@H]2C(=O)C=C(c3nn[nH]n3)O[C@H]12)c1ccc(OCCCCc2ccccc2)cc1	26021928	GEOTZKLBJDSZEX-BWKNWUBXSA-N	483.528	3.410	0	1	JGAF	
O=C(N[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)OCc1ccccc1)OCc1ccccc1	28818738	YOUDGHLAPDWOLE-NRFANRHFSA-N	450.491	3.120	0	1	JGAF	
CNCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F	34359729	JXQALZUQMVXFAC-UHFFFAOYSA-N	465.213	3.333	0	1	JGAF	
CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)ccc2O)CC1	36184893	GRBPCANVVVAEQY-UHFFFAOYSA-N	455.565	3.443	0	1	JGAF	
O=C(NCCCN1CCCC1)c1ccc(CNC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)cc1	82081783	VWJLNIPMGNSLOF-UHFFFAOYSA-N	476.533	3.216	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C(=O)NCc3ccccc3N)C(C)C)cs2)c1	82082055	MDPFKDLKICJUPD-OAQYLSRUSA-N	468.579	3.480	0	1	JGAF	
CCCCOC(=O)COC(=O)[C@@H](NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1)C(C)C	82082607	UHEHISPTIZNIRJ-FQEVSTJZSA-N	478.567	3.468	0	1	JGAF	
CC(C)COC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1	88385453	RIXRXGYTQCHPBY-UHFFFAOYSA-N	492.573	3.349	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)[C@H]1CCCN1C	95678937	PIMBJQHAALXIRA-RLKINFHOSA-N	493.648	3.264	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cncnc2)Oc2cc(-c3ccccc3)ccc2S1(=O)=O	95700922	NMRVLNAEBWXLOZ-RNHFSVANSA-N	496.633	3.044	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)C1CC1	95701271	VAGLVMHLEMCJEA-IUKKYPGJSA-N	476.639	3.281	0	1	JGAF	
Cc1ccccc1S(=O)(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cncnc4)cc3)[C@@H]2C1	95873851	WDCJWRHMHPNYLK-KYPHJKQUSA-N	478.618	3.065	0	1	JGAF	
O=C(O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@@H](C4)[C@]2(O)C3	136062459	CSUXYXHTJTUDSO-LTTQSNNQSA-N	458.514	3.271	0	1	JGAF	
CCN(CCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](N)CC2)S(=O)(=O)c1cnn(C)c1	143172742	IVTKJYYKKBMUOP-DQEYMECFSA-N	468.623	3.110	0	1	JGAF	
C[C@@]12C=C[C@]3(O1)[C@H](C(=O)N(c1cccnc1)[C@H]3C(=O)NC1CCCCC1)[C@@H]2C(=O)Nc1ccccc1	169689347	TXMYXWWXHJQKGR-HVTZTZCHSA-N	486.572	3.214	0	1	JGAF	
CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	169692939	XGZZHZMWIXFATA-QGEYXUPKSA-N	476.573	3.090	0	1	JGAF	
Cn1nc(Nc2nc(N[C@@H](COC(=O)NO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C	169702577	HIHOXZQLAPWOOL-HNNXBMFYSA-N	465.518	3.396	0	1	JGAF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCn4cnnc4C3)cc2)n1	221127391	YRIUSBGPCZUBPA-FXAWDEMLSA-N	462.558	3.238	0	1	JGAF	
C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2cccc(OCC(F)(F)F)c2)no1	221671565	QSGYHXIUNUAHLH-LALPHHSUSA-N	494.430	3.347	0	1	JGAF	
CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CC[C@H](c3ccccn3)C2)CC1	261117777	JAAQWLZNQLJPCN-FHWLQOOXSA-N	454.600	3.167	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c2c1	586997415	BYTDYHBZDXXFKM-UTCJRWHESA-N	450.314	3.475	0	1	JGAF	
O=S(=O)(c1ccc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2c1)N1CCOCC1	587120849	IBVPOMTZYRMLHW-UHFFFAOYSA-N	469.367	3.012	0	1	JGAF	
COC(=O)[C@@]1(CC(=O)c2ccc(N3CCOCC3)cc2)c2cccc(Br)c2CCN1C	963289249	KKCPLHRBXVYPDA-XMMPIXPASA-N	487.394	3.415	0	1	JGAF	
CCOc1cccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)c1	1772656833	ZVVOOIIIAPSTAU-UHFFFAOYSA-N	453.442	3.175	0	1	JGAF	
CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1cccc(Br)c1)CC2	1857568306	SCKOGIBLVTWQGM-UHFFFAOYSA-N	454.368	3.399	0	1	JGAF	
O=C1C[C@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ccc(Br)cn3)CC2)N1	1857590559	CRTPNOXSCVIQCN-MRXNPFEDSA-N	460.254	3.043	0	1	JGAF	
COc1c2c(cc3oc4c(c(=O)c13)[C@H](c1ccc(NO)cc1)C=C[C@@H]4O)O[C@@H](C(C)(C)O)C2	2356307783	ROWQEWYKWPDNDW-URLQWDBASA-N	451.475	3.412	0	1	JGAF	
CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)ccc21	4034912	DHKXSCNKOCBNPU-IAGOWNOFSA-N	471.579	3.211	0	3	JGAF	
COc1ccc(CN2C(=O)[C@H](CC(=O)NC3CCCCC3)CC(C(=O)N3CCOCC3)=C2C)cc1	61921969	OVOTUPAKLNILAS-NRFANRHFSA-N	483.609	3.016	0	3	JGAF	
N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1Cc1ccccn1)Cc1cc(F)c(F)cc1F	28968062	XBNTUDIBUCKUAV-FZKQIMNGSA-N	498.431	3.195	0	1	JGAF	
Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@H](CC(=O)O)C(=O)O)CCCC3)cc2)c1	40505186	YPLDNNZUGUEAPO-OAQYLSRUSA-N	482.533	3.220	0	1	JGAF	
C[C@H](Cc1ccc(Oc2ccc(C(=O)O)cc2)cc1)NC[C@H](O)COc1cccc2c1[nH]c(=O)n2C	40585110	KCDICDMUGAJLHW-XLIONFOSSA-N	491.544	3.318	0	1	JGAF	
CC(C)[C@@H](O)/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	44387599	SKNLGWKCGJLAJY-JXKABULSSA-N	450.660	3.272	0	1	JGAF	
O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCCCC2=O)CC1	49073506	COHCEVIBLCSAOK-JOCHJYFZSA-N	493.025	3.021	0	1	JGAF	
O=C(NC[C@H](O)c1ccccc1)c1ccc(N2CCC3(CCNc4ccccc4O3)CC2)nn1	71318661	UCCRHQVZBHVRIX-QFIPXVFZSA-N	459.550	3.174	0	1	JGAF	
NC(=O)C1CCN(Cc2c(C(=O)N[C@@H]3CCC[C@H](O)C3)noc2-c2ccc(C(F)(F)F)cc2)CC1	71330080	LYGNLNXLSQYYTC-MSOLQXFVSA-N	494.514	3.091	0	1	JGAF	
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ccccc2n1	72173517	AIHPSRCSQFDKTK-RSXGOPAZSA-N	488.632	3.397	0	1	JGAF	
CCCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	82192487	ZOHADFPVMOJTTJ-ZEQRLZLVSA-N	481.593	3.406	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1	82198000	BVAQVYQRKBZXNL-XDCBZQCGSA-N	484.593	3.342	0	1	JGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C	82236196	ZKNMFVXQENDUHS-NTKDMRAZSA-N	480.609	3.020	0	1	JGAF	
CC[C@H](Cc1ccc(O)c(OC)c1)[C@@H](C[C@@H](O)CCc1cc(OC)c(O)c(OC)c1)OCO	85595728	VUXBCOAUGHSCJA-SVFBPWRDSA-N	464.555	3.411	0	1	JGAF	biogenic,in-vitro
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)c2ccccc2F)C[C@@H]1C	95687918	DFCMSWJXCQWVKL-SRGWNRLKSA-N	485.556	3.431	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C	95692314	WQZORWGHLUMPIH-RRQZXNHTSA-N	487.641	3.268	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)Cc1ccncc1	95733395	ZECMXSZSTQYLBY-WZOHSFFVSA-N	492.620	3.355	0	1	JGAF	
NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CCC[C@@H]1c1nc(-c4cc[nH]c(=O)c4)cs1)[C@@H](C3)C2	147342181	BSKLVMKIVXMWAW-QQYVRWDWSA-N	468.579	3.452	0	1	JGAF	
NC(=O)c1nn(-c2ccc(C#CCO)cc2)c2c1CCc1ccc(NC(=O)c3cccnc3Cl)cc1-2	165826163	MEGYUUJAFGMKIW-UHFFFAOYSA-N	497.942	3.381	0	1	JGAF	
COc1ccccc1N1CCN(CCCCNC(=O)[C@H]2CCCN2C(=O)C2CCCCC2)CC1	214092612	OAXYCEUSIUEZRW-XMMPIXPASA-N	470.658	3.285	0	1	JGAF	in-vitro
CC[C@H]1CCC[C@@H](CC)C(=O)NCCC[C@@H](CC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC1	238756623	RSMFLBIGOXZFRL-WQICVRAASA-N	456.668	3.105	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@H](CO)CC(C)C)c1	299875776	DMDDVYWOMGXEOE-BGWNEDDSSA-N	484.593	3.027	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](C)c3ccc(F)cc3)N(C(=O)c3cnccn3)C2)c1	299888108	ZWUXYWHRPIKGLU-VXWZWFMZSA-N	478.524	3.302	0	1	JGAF	
COC(=O)c1cc2[nH]c(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)nc2cc1OC	586950705	AYPKLHOZYYXKHO-UHFFFAOYSA-N	480.340	3.228	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c12	587170323	OKZXZTMECHXABP-UHFFFAOYSA-N	474.539	3.420	0	1	JGAF	
CS(=O)(=O)c1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1N1CCOCC1	587605703	DXIDHUAEPAMMRF-RCZVLFRGSA-N	481.526	3.335	0	1	JGAF	
O[C@H]1CCCCCCCN=C2N=c3c(c(-c4ccc(CN5CCOCC5)cc4)cn3CCCC1)=CN2	1772645695	CMXOTBPJJMRQOJ-VWLOTQADSA-N	491.680	3.190	0	1	JGAF	
Oc1ncc(F)c(N(Cc2ccccc2Cl)C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)n1	1857644387	VNUQSJLDGPBFSB-QFIPXVFZSA-N	490.873	3.439	0	1	JGAF	
C[C@@]1(CO)[C@H]2Cc3sc(=Nc4cccnc4)[nH]c3[C@H](CC(=O)NCc3ccco3)[C@@]2(C)CC[C@H]1O	2356382370	YDPPNXPCDIWMCC-VDOLTEJLSA-N	496.633	3.419	0	1	JGAF	
COc1cc2c(cc1OC)C(C[C@@H]1CN(S(=O)(=O)c3cccs3)CC[C@H]1CC(=O)O)=NCC2	2356480110	PKXIAXSKVKZBIN-DOTOQJQBSA-N	492.619	3.302	0	1	JGAF	
CCc1nc2ccc(C(=O)NCCOc3ccc(OC)cc3)cn2c1N(CCN(C)C)CC1CC1	61903348	FWYOCKPESBQRNZ-UHFFFAOYSA-N	479.625	3.492	0	3	JGAF	
CCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)c1ccccc1	95603078	KOHGCRLJNZXDJH-SFTDATJTSA-N	457.958	3.477	0	3	JGAF	
COC(=O)c1sc(N2C(=O)C(=O)[C@H](C(=O)c3ccc(C)o3)[C@H]2c2cc(OC)ccc2OC)nc1C	2319425	FILFMKFIQSFOCH-ZWKOTPCHSA-N	498.513	3.313	0	1	JGAF	
CC[C@@H]1C[C@H](N2CCC(CN3CCC(Oc4ccc(CO)c(Cl)c4)CC3)CC2)C(=O)O1	29133673	MULKRRNHLGUFNH-XXBNENTESA-N	451.007	3.482	0	1	JGAF	
CN(C(=O)c1ccc(-c2ccc(F)cc2)nc1)[C@H]1CCc2cc(CN3CCNC(=O)C3)ccc2C1	38149887	YJAPXTJNXJHOJK-VWLOTQADSA-N	472.564	3.449	0	1	JGAF	
Cc1cccc2c1CCC1(CCN(c3ccc(C(=O)NC[C@@H](O)c4cccnc4)nn3)CC1)O2	45339753	JRWYOUUHSXSYPM-JOCHJYFZSA-N	459.550	3.008	0	1	JGAF	
COc1ccccc1N1CCN([C@H](C)CN2C(=O)[C@H]3Sc4ccccc4[C@@H]3N(C)C2=O)CC1	58553448	DLIMQLKKPBESSE-VSDWSMLSSA-N	466.607	3.315	0	1	JGAF	
C[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccccc1	72114486	WVWUAEXTWRUNAD-MBSDFSHPSA-N	475.545	3.367	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)Cc2ccccc2OC)C1	82198854	VGOWFXZUKADICA-DHIUTWEWSA-N	498.620	3.400	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@@H](C)O	82220620	MONQKVMSVDBRSC-YGOYIFOWSA-N	482.621	3.219	0	1	JGAF	
O[C@](Cc1cn(Cc2ccc(Br)cc2)nn1)(Cn1cncn1)c1ccc(F)cc1F	84588066	TWKMAXDQTFVUPE-HXUWFJFHSA-N	475.297	3.089	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H](C)N(C)C[C@@H]1C	95688414	NQRVDZOPZOORAV-XLNZFTOWSA-N	453.583	3.304	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95689285	ZWIPCDYWVZDKTM-HOOSLVGPSA-N	488.629	3.493	0	1	JGAF	
O=S(=O)(c1cccs1)N1CCCCN2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@H]2C1	95875092	XJRDQLOSBDHHNP-ZHALLVOQSA-N	471.442	3.124	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F	95899581	WRVZUMDIINZFIJ-SNORNCBISA-N	486.515	3.404	0	1	JGAF	
CC(C)[C@H](C)[C@H](O)[C@@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)[C@@H]3CC[C@@]12C	100829776	IXVMHGVQKLDRKH-MZXSAECVSA-N	480.686	3.390	0	1	JGAF	endogenous,in-man
CN1C(=O)[C@H]2C(c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)=NO[C@H]2C1=O	101823141	PYKDDARTHOKJIR-QFBILLFUSA-N	451.280	3.020	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc21	148286101	NUCPVHUPYSHYBF-ABAIWWIYSA-N	489.305	3.309	0	1	JGAF	
CCn1cc(-c2cn(-c3ccnc4c3c(C(F)(F)F)nn4-c3ccc(C(N)=O)cc3N)cn2)cn1	169703586	PGIRCUPLINLWKU-UHFFFAOYSA-N	481.442	3.190	0	1	JGAF	
C[C@@H](Oc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1c(Cl)ccc(F)c1Cl	205028067	XZPWHOFPBPUZBX-NWKJQJTJSA-N	492.298	3.465	0	1	JGAF	
C[C@@H]1O[C@@H](c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnn2C)C[C@H](N)[C@@]1(C)O	222638279	XWKYJYQWDZMVLP-XFZZRFTKSA-N	463.510	3.002	0	1	JGAF	
Cc1cccc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12	586935882	JWKDBQAHLXAPAH-HXUWFJFHSA-N	493.637	3.373	0	1	JGAF	
O=C(O)c1cc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2cc1F	586951720	WNOAWMZNRXHRDZ-UHFFFAOYSA-N	454.277	3.270	0	1	JGAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(OCC(=O)N2CCC(O)CC2)c1	587583524	SQXGHMWJNRXIDA-SQHAQQRYSA-N	475.497	3.457	0	1	JGAF	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587611187	FSKHCTMLELZLSV-XLHILCRZSA-N	454.504	3.268	0	1	JGAF	
COc1cc([C@]2(C(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC	587806961	KXNRJALEGMLEAQ-FVINQWEUSA-N	454.292	3.476	0	1	JGAF	
CCN(CC)CCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1	1772633381	WILBZHMTCMEAJM-UHFFFAOYSA-N	460.582	3.182	0	1	JGAF	
Cn1ncc(NC(=O)c2ccc(F)c(-c3c(F)cc(O)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1	1772654883	DUAQUDCGRUIZOS-RKVPGOIHSA-N	479.434	3.374	0	1	JGAF	
COc1cccc(-c2cccc(C(=O)NCNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2)c1	1857583206	OMHDETUKGUIRKK-JOCHJYFZSA-N	453.539	3.210	0	1	JGAF	
COc1ccc2c(c1)CCN(C(=O)CCC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1	1857763857	BPTMQIXCCMWQOU-JOCHJYFZSA-N	490.579	3.448	0	1	JGAF	
FC(F)(F)Oc1cccc(-n2nnnc2N2CCN(c3ncnc4sc5c(c34)CCC5)CC2)c1	1911574979	UUSIWJNCSDXNSO-UHFFFAOYSA-N	488.499	3.381	0	1	JGAF	
CO[C@@H]1c2c(n(O)c3c4c(ccc23)OC(C)(C)C=C4)C(C)(C)[C@@H]2C[C@@]34CCCN3C(=O)[C@]21NC4=O	2356517517	MLDRFVIRZQYMDK-FPIKBORDSA-N	477.561	3.291	0	1	JGAF	
COc1cc2c(cc1OC)[C@H](C(=O)N1CCN(c3ccccn3)CC1)[C@@H](c1cccs1)N(C)C2=O	4034576	BOQOLSYFGOITFG-BJKOFHAPSA-N	492.601	3.420	0	3	JGAF	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](C)CO	790297	PIOILYPCMXZZRQ-BULFRSBZSA-N	469.582	3.327	0	1	JGAF	
COC(=O)/C=C1/C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@H]12	4383761	NRCRSFNWCBHVIT-RFAVJAEMSA-N	493.537	3.151	0	1	JGAF	
COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)[C@@H](C)N2CCOCC2)O3)c1	19217563	NJWQQKWBPPEHDS-BEFAXECRSA-N	460.958	3.165	0	1	JGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1	45498669	ZBBKKMPFBVDJJU-XZOQPEGZSA-N	483.609	3.030	0	1	JGAF	
CC(C)N(Cc1cn(Cc2ccc(F)cc2)nn1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	64416979	WGUWABKUIAWJHS-XMMPIXPASA-N	485.514	3.134	0	1	JGAF	
N[C@@H](CC(=O)N1CCN2C(=O)N(c3ccc(Cl)cc3)C[C@@H]2C1)Cc1cc(F)c(F)cc1F	64436856	IYTSPLMTRYTNAZ-WBVHZDCISA-N	466.891	3.170	0	1	JGAF	
O=C1c2ccccc2C(=O)N1CCCOCCCCOCCCN1C(=O)c2ccccc2C1=O	66263214	HPACPTAJTZNAKP-UHFFFAOYSA-N	464.518	3.172	0	1	JGAF	
O=S1(=O)c2ccc(cc2)Cn2cc[n+](c2)Cc2ccc(cc2)C[n+]2ccn(c2)Cc2ccc1cc2	72105980	LTWVPRBNDXSLLV-UHFFFAOYSA-N	482.609	3.204	0	1	JGAF	
COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cnc3ccccc3c2)CC1	73163894	YXGNZNUIQKPQTR-UHFFFAOYSA-N	454.596	3.124	0	1	JGAF	
COc1cccc(CNC(=O)c2[nH]c3cc(-c4cn[nH]c4)ccc3c2CN2CCCNCC2)c1	73169287	XQRURWYFVKRWAH-UHFFFAOYSA-N	458.566	3.292	0	1	JGAF	
CC(=O)N1CCN(c2nc(NCc3ccc(C(F)(F)F)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1	84596892	APWGKCNSBHECJN-UHFFFAOYSA-N	476.503	3.140	0	1	JGAF	
CN(CCO)C(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2	84633847	YELUQKWRFGRRHG-UHFFFAOYSA-N	459.631	3.047	0	1	JGAF	
CN1CCN(Cc2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1	84729283	YWMLURLUTWNCDX-UHFFFAOYSA-N	476.606	3.291	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccn1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95680978	RMPASBUWKQQWMR-JXQFQVJHSA-N	468.598	3.436	0	1	JGAF	
COc1ccc(CN2C[C@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccccc4Cl)CC[C@@H]32)cc1	95886910	FMGCLGUGILVTAF-GIALRWNJSA-N	489.012	3.164	0	1	JGAF	
NC(=O)c1ccc(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3c2ccc(C(=O)NCc3ccccc3)cn2)cc1	103025680	NMYIKLQFHXOKCW-ZEQRLZLVSA-N	483.572	3.040	0	1	JGAF	
Cc1ccc2occ([C@H]3CC(C4C(=O)N(C)C(=O)N(C)C4=O)=NN3c3ccccc3)c(=O)c2c1	103202765	IABXAOAEAZNUCO-LJQANCHMSA-N	458.474	3.075	0	1	JGAF	
O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(COC4)C3)cc2Cl)C1	113149000	BPGNIIYXSUNNJL-UHFFFAOYSA-N	466.925	3.126	0	1	JGAF	
CCCONC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1	117714671	DAWIAQHIVXDGJS-XMMPIXPASA-N	497.555	3.302	0	1	JGAF	
C[C@H]1C/C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23OC(=O)/C=C\[C@@H](C)[C@H]1O	169290959	JDIDLBCBCVLVMU-RTTLGDTCSA-N	465.590	3.198	0	1	JGAF	
N=C(N)c1cccc(OCCCCCOc2ccc(C(=N)N)cc2I)c1	169318684	UPNRIFRKPXYOPC-UHFFFAOYSA-N	466.323	3.487	0	1	JGAF	
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CC[C@@H](F)C2)CN1	205466913	JTWMYDYMZMILSW-CTUHWIOQSA-N	497.634	3.142	0	1	JGAF	
Cc1cc(CNC(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(C)c3[nH]2)n(C)n1	205652506	KRXWAAHJNPRNPZ-UHFFFAOYSA-N	455.526	3.382	0	1	JGAF	
C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(F)c1	220859701	GOOFGLGOAGFVIY-QMMMGPOBSA-N	461.288	3.354	0	1	JGAF	
C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(F)c(-c2cnn(C)c2)cc1F	221675897	IOWKGSVTZWXRBF-CSJMPQKXSA-N	462.432	3.174	0	1	JGAF	
O=C([C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCC[C@H]1CO	225147286	OLAUPKOZJOADTR-JSGCOSHPSA-N	481.603	3.426	0	1	JGAF	
CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3C3=COC(=O)[C@@H]3O)[C@]12C	299847021	DRRFRTHESVCNDK-VPSQXFEBSA-N	486.605	3.475	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)/C=C/c2ccccc2OCC)C1	299880840	MYWCDGYQOUFUJN-UOSDTFLDSA-N	460.615	3.408	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c12	586922061	PMJQZZZJJHNCIC-UHFFFAOYSA-N	455.561	3.454	0	1	JGAF	
Cc1cc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1C	586934630	HTQYIJAREUPWRL-FQEVSTJZSA-N	465.579	3.294	0	1	JGAF	
CC[C@@H](c1nc2ccc(N3CCN(C)CC3)cc2[nH]1)n1cc(I)c(C)n1	587185645	VTXMXWSWTRVTEH-SFHVURJKSA-N	464.355	3.424	0	1	JGAF	
COC(=O)[C@H]1CN(C(=O)OCc2ccccc2)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587435681	IDWGZKOXXSYVRW-MPCDZSKCSA-N	451.475	3.013	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)CN3CCN4CCC[C@@H]4C3)c(=O)c3ccccc23)c(O)c1	587668059	XNHAHSPLBXMBNE-HXUWFJFHSA-N	475.593	3.036	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)C[C@H]3CCS(=O)(=O)C3)c(=O)c3ccccc23)c(O)c1	587669922	LTJQXFYVFSLFAB-MRXNPFEDSA-N	469.563	3.080	0	1	JGAF	
O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2N1C(=O)c1ccccc1[C@@]21NCCc2ccc(O)cc21	963354685	YEGMJFAYIWUARS-CKOJHNACSA-N	465.509	3.469	0	1	JGAF	
Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NC3COC3)c12	1772579640	QLMITVVFQXTVID-CQSZACIVSA-N	487.557	3.462	0	1	JGAF	
O=C(N[C@@H](Cc1ccc2cc(OCCCN3CCNCC3)ccc2c1)C(=O)O)c1cccc(F)c1	1772593955	WELDKWOBXBBMCY-VWLOTQADSA-N	479.552	3.079	0	1	JGAF	
COc1ccc([C@@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O[C@H]2CO)cc1OC	1772644497	CIKYRXSZZACYFL-OFVILXPXSA-N	494.452	3.467	0	1	JGAF	
COC(=O)[C@]1(C)N[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)c(OC)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	36386427	MOTKTIKXUOJZSO-FZONSQQESA-N	477.344	3.476	0	3	JGAF	
C[C@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)Cc1ccc(Cl)cc1Cl	61907768	SHRTYXRPUHSCBN-LJQANCHMSA-N	477.316	3.310	0	3	JGAF	
COc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)c1	2482934	DAZNECNABISTDA-UHFFFAOYSA-N	471.311	3.045	0	1	JGAF	
CCCc1nc2ccn(CC(=O)N(C)C)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	13736761	XSVYVIWXYIVSOW-UHFFFAOYSA-N	496.575	3.134	0	1	JGAF	
CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)C[C@@H](O)c1ccccc12	27725201	SGKUIEBGUUGTOZ-DNQXCXABSA-N	463.622	3.229	0	1	JGAF	
CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNCc1ccccc1	27987952	NWJPFGDQFLWPFI-GDLZYMKVSA-N	481.552	3.412	0	1	JGAF	
Cc1ccc(O)cc1Nc1cc(NCCN2CCN(C)CC2)nc(-n2cnc3ccccc32)n1	36187680	TWPPSXBPGYMAFB-UHFFFAOYSA-N	458.570	3.232	0	1	JGAF	
CCCC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@@H](O[C@@H](CC(C)=O)[C@@H]31)[C@](C)(CCC(=O)O)OC(=O)[C@@H]2C	40430156	BEFLHDZUKXCHNN-MAEGRILZSA-N	452.544	3.294	0	1	JGAF	
Cc1nn(CCCN)cc1-c1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2	40974946	BORTYQMHWOIPRH-UHFFFAOYSA-N	452.584	3.259	0	1	JGAF	
COc1ccccc1N1CCN(C[C@H]2CO[C@@](CN3CCCCC3=O)(c3ccccc3)O2)CC1	64532208	HCVFJHZVTICJEK-WNCULLNHSA-N	465.594	3.098	0	1	JGAF	
CC(C)(CNC(=O)C1(N)CCCC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1	64573180	LEBCSFRHZKQHNF-UHFFFAOYSA-N	472.586	3.195	0	1	JGAF	
CCNc1nc(N2CC[C@H](NC(=O)Cc3cc(OC)ccc3OC)C2)nc2cc(OC)c(OC)cc12	82119082	WVOJJTIGISEYGG-KRWDZBQOSA-N	495.580	3.034	0	1	JGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CC(C)C	82165228	MOURSLGBKKESCD-PKTZIBPZSA-N	486.657	3.120	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)Cc1cccnc1	95702337	RGAHYZNMSVUCBA-RLSLOFABSA-N	496.633	3.044	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3cccc(F)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95711056	VVZJWMVOHQOHJK-GSHUGGBRSA-N	478.586	3.130	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3nc4ccccc4s3)c2O[C@@H]1CN(C)C	95834895	WCYVFGMRYHGYON-JXXFODFXSA-N	482.606	3.330	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccnc2O[C@H]1CN(C)Cc1cccc(C(F)(F)F)c1	95853423	XBEPEKYUPLRUNJ-YRNRMSPPSA-N	451.489	3.453	0	1	JGAF	
O=C(NCC1CCCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2C(=O)CC1CC1	95880674	DUSQLHXOFFDCPY-CIOIWQPASA-N	493.648	3.402	0	1	JGAF	
C[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)c1ccccc1	95886013	GJTYTIMKVRFBBJ-OPBLACEUSA-N	485.556	3.234	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@H]1CO2	95889041	YRVQYQNJCKOUJE-HARLFGEKSA-N	485.968	3.386	0	1	JGAF	
Nc1ccccc1NC(=O)c1ccc(CNC2=NC(=O)[C@@H](Cc3c[nH]c4ccccc34)N2)cc1	96273675	LOSMQVNNNADUOB-HSZRJFAPSA-N	452.518	3.189	0	1	JGAF	
CN(C)S(=O)(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1	117292893	YEVQRQIMHDCYHB-BKFWDETESA-N	476.687	3.185	0	1	JGAF	
Cc1ncccc1NC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1	118808186	PEUAIYBHOLIJBN-UHFFFAOYSA-N	496.579	3.146	0	1	JGAF	
Cc1cnc(-c2cc(N3CCn4cc(C(=O)N5C[C@H](C)N[C@H](C)C5)nc4C3)ncc2Cl)c(C)c1	169342745	BTAYCTVTHRDDIF-HDICACEKSA-N	480.016	3.453	0	1	JGAF	
CC(C)C[C@H](N[C@H](CCc1ccccc1)C(=O)O)[C@H](O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	253691476	UFLRUGWXFYIYHV-RCTAOEEJSA-N	481.593	3.162	0	1	JGAF	
O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	253805239	KVSLNARMZXTZMW-IDPBPBMLSA-N	485.572	3.194	0	1	JGAF	
CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	586938430	VQQLVWRRUPIVCP-KRWDZBQOSA-N	484.607	3.395	0	1	JGAF	
CC(=O)N[C@@H](Cc1nc2ccc(N3CCN(C)CC3)cc2[nH]1)c1ccc(Br)cc1	586984194	CNNWZIJWKIHELC-FQEVSTJZSA-N	456.388	3.497	0	1	JGAF	
Cn1nc(C(=O)O)c(I)c1-c1nc2c(C(F)(F)F)cc(F)cc2[nH]1	587179531	BDOCMGRZMVCCNH-UHFFFAOYSA-N	454.121	3.424	0	1	JGAF	
COC(=O)[C@]1(CN2C(=O)c3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587338431	CLQGGVJPHATQPB-HFZDXXHNSA-N	475.428	3.098	0	1	JGAF	
O=C(NCCCNC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)c1ccccc1	653786038	YSJNPDLUJAIHAD-UHFFFAOYSA-N	461.543	3.428	0	1	JGAF	
CCOC(=O)c1nocc1[C@]1(c2ccco2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962968562	CRKRZIWFSPTTFB-ZUOKHONESA-N	452.797	3.267	0	1	JGAF	
CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(OC(F)(F)F)cc4)C3)n2)c1	1772607086	JOYWPKHEDNJOAM-UHFFFAOYSA-N	474.443	3.389	0	1	JGAF	
O=C(NCc1c(F)cccc1F)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	1772622283	QIDZRMZKOJXLRL-VXKWHMMOSA-N	471.504	3.373	0	1	JGAF	
O=C(NCc1ncccc1F)c1nc(CCNCC(F)(F)c2nc3ccccc3[nH]2)cs1	1857543521	GMRQDQBAZDJHPW-UHFFFAOYSA-N	460.485	3.408	0	1	JGAF	
CCOC(=O)C1=C(NC(=O)c2c(F)c(F)c(F)c(F)c2F)S[C@@H]2CN(CC)CC[C@@H]12	1857556330	GMIRMCVTLCXTPT-RKDXNWHRSA-N	450.429	3.344	0	1	JGAF	
CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nccc(O)n3)c(F)c2)o1)C(C)C	1857748317	QATNUIJGLPSGNE-IBGZPJMESA-N	458.515	3.374	0	1	JGAF	
COc1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ccccc3OC)CC2)cc1	2356301681	VSGAVNHYDZNJIK-CQOQZXRMSA-N	493.652	3.358	0	1	JGAF	
CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2	8687200	IWMSCMDMGRNTHY-ZSEKCTLFSA-N	458.898	3.242	0	3	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)c3ccco3)C2)c1	785205	QYDSSTMWBJKFIA-FGZHOGPDSA-N	494.544	3.422	0	1	JGAF	
C[C@H]1CN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4)nc3n2)C[C@@H](C)O1	4048721	FPVWPAFYOLKRCA-HDICACEKSA-N	465.554	3.181	0	1	JGAF	
Cc1ncc2c(c1CNS(=O)(=O)N(C)C)CCN(C(=O)c1ccc(-c3ccc(F)cc3)cc1)C2	12047441	LMQKGXIKDWSKDB-UHFFFAOYSA-N	482.581	3.291	0	1	JGAF	
COc1cc2c(cc1N1C[C@H](C)N[C@H](C)C1)N(S(=O)(=O)CCc1ccccc1Cl)CC2	28960721	RRTGMFSZMLOILH-CALCHBBNSA-N	464.031	3.470	0	1	JGAF	
NS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(Br)cc2)cc1CO	40763303	JYCLZTVTFWJVSK-UHFFFAOYSA-N	458.284	3.379	0	1	JGAF	
C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)N(C)Cc2ccccc2)c1	40917701	PTUZCWFPYBXMJC-HNNXBMFYSA-N	459.472	3.127	0	1	JGAF	
COc1ccccc1N1CCN(CCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1	45300254	DSZAAHPUTCQKGV-UHFFFAOYSA-N	482.650	3.405	0	1	JGAF	
Nc1ncnc2c1c(-c1ccccc1)nn2Cc1cn(CC(=O)Nc2ccc(Cl)cc2)nn1	66080011	RBTJHCGNWPOEAY-UHFFFAOYSA-N	459.901	3.007	0	1	JGAF	
O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc2c(c1)CNCC2	66112776	JFGJUZLEVRZVJE-QFIPXVFZSA-N	455.967	3.223	0	1	JGAF	
CNC(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(O)nc3c2=O)cc1	73156318	PBETYHPNQLHSIY-UHFFFAOYSA-N	464.428	3.041	0	1	JGAF	
CCCCOCCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	82197335	DWCFKZOSXHDPRW-UPVQGACJSA-N	468.598	3.032	0	1	JGAF	
CC(C)[C@@H]1Cn2c(c(NC(=O)c3ccncc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1	82206670	MYQNETIVXQCXLU-NRFANRHFSA-N	455.518	3.309	0	1	JGAF	
O[C@@H](COc1ccc(C2=Cc3ccc(OC[C@H](O)CN4CCCC4)cc3OC2)cc1)CN1CCCC1	95604957	SIINNIPZGWFTLB-CLJLJLNGSA-N	494.632	3.291	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95699774	KOEXOIIEHYSPGP-SFYKDHMMSA-N	493.670	3.464	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1	95888672	KWUJGHWBESEPAX-UZKOGDIHSA-N	457.571	3.112	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccc(OC)c4)cc3C(=O)N2C)O1	95888992	ULWCFMKACSNPHA-SFLYRZDNSA-N	495.576	3.244	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1	95899551	FAIWTSPIDBOGOL-GUAAGHCTSA-N	479.577	3.452	0	1	JGAF	
COCCO[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(C(C)=O)CC5)cccc43)n2)CC1	100628625	JREJYUQOXFKWHZ-SZPZYZBQSA-N	492.624	3.475	0	1	JGAF	
O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCc1cccs1	101005289	LYMTXQNMXRAIAG-UHFFFAOYSA-N	452.517	3.073	0	1	JGAF	
CC1(C)O[C@@H]2OC(=O)C=C[C@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321	103559648	ZYPFSBYGJYBBBK-JVTYMXHRSA-N	468.502	3.261	0	1	JGAF	biogenic,in-vitro
CCN(CC)C(=O)[C@H]1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)C1	146735815	JKGIHNKPTSAXOU-SFHVURJKSA-N	468.573	3.099	0	1	JGAF	
Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2[C@H](O)CC(F)(F)F)n1	207196895	LORZRBSQCFAMOJ-QGZVFWFLSA-N	472.475	3.150	0	1	JGAF	
CCC(=O)CC[C@@H](/C=C/[C@H]1[C@H](OC(C)=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)OC(C)=O	299822782	CPIJHEBONZDQHV-YPHBWWPFSA-N	452.544	3.364	0	1	JGAF	
CC1(C)C(=O)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@]13C(=O)[C@H](CNc4ccc(C(=O)O)cc4)[C@H](CC[C@@H]21)[C@H]3O	299823309	FOLKWDBFLWZFPJ-UXHWPSMASA-N	469.578	3.145	0	1	JGAF	
CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(S(=O)(=O)N(CC)CC)ccc3[nH]2)cc1	586940187	WVLPYNVTHVDPOQ-HNNXBMFYSA-N	464.613	3.337	0	1	JGAF	
COc1cc2c3c(c1)O[C@@H](c1cc(Br)c(OCC(=O)N(C)C)c(OC)c1)[C@@H](C2)C3=O	587413267	MDHQOBDXPXXZNC-QKKBWIMNSA-N	476.323	3.422	0	1	JGAF	
COc1cc2c3c(c1)O[C@H](c1ccc(OCC(=O)N4C[C@H](C)O[C@@H](C)C4)c(OC)c1)[C@@H](C2)C3=O	587439518	VBDUGEFFOZUFRS-YWKQMNLRSA-N	467.518	3.207	0	1	JGAF	
Cc1cccn2c(=O)c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(N3CCC(C(N)=O)CC3)nc12	587525024	LNSTYXSZSWNVGU-QFIPXVFZSA-N	486.572	3.290	0	1	JGAF	
CCOc1ccc(-c2nn(-c3nc(O)c4cnn(C)c4n3)c(=O)c3ccccc23)cc1OCC	587670842	UJGOFESWALCOGE-UHFFFAOYSA-N	458.478	3.232	0	1	JGAF	
CCn1cc([C@]2(CN3CCOCC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1	587756740	LTNHAQRBOBNXNF-LHSJRXKWSA-N	451.384	3.223	0	1	JGAF	
Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(I)c2n1	653687501	YEWWDZNGTIGCDT-UHFFFAOYSA-N	455.259	3.295	0	1	JGAF	
N[C@@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cc[nH]n2)C[C@H]1F	1772575758	VZYJXQHEZQYJIT-HZPDHXFCSA-N	466.851	3.377	0	1	JGAF	
CN(C)c1ccc(C(=O)N2Cc3ccc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)cc3C2)cc1	1857576790	DUQHYFJHWKPYMW-NDEPHWFRSA-N	498.627	3.058	0	1	JGAF	
CCCC[C@H](CCCO)[C@@H](C[C@H](CCc1ccc(O)c(OC)c1)OC(=O)CNC)OC(C)=O	2356368365	KXTXQVNOHYJWNR-FUPPJEDESA-N	467.603	3.365	0	1	JGAF	
COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1	4080870	VPXOYUDVXNVXEB-SWXWDQRWSA-N	467.566	3.281	0	1	JGAF	
COC1=C(C(=O)OCCN(C)C)[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2[C@H](C)O1	4212986	HTVYZQDNQXGFOF-WWMNNVMHSA-N	469.582	3.093	0	1	JGAF	in-man
CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)Nc3ncc(Br)s3)cc2C[C@@H]1C	9677025	MLKJGKMKKPAJTP-NSHDSACASA-N	486.413	3.396	0	1	JGAF	
COc1cccc2c(C(=O)N[C@H](c3ccccc3)c3ccccn3)nn(CCN3CCOCC3)c12	13519842	LFFHJYBWSPYGOB-XMMPIXPASA-N	471.561	3.292	0	1	JGAF	
COC1=C2C[C@]3(C[C@@H](C)O)c4c2c2c(c(O)cc5c2c2c(cc(O)c(c42)C(=O)[C@@H]3OC)OCO5)C1=O	14677637	KAIZMTQQCBPQSS-PTCXYUOTSA-N	490.464	3.310	0	1	JGAF	biogenic
COCc1[nH]c(-c2ccc(OC[C@@H](O)CNCCc3ccc(OC)c(OC)c3)cc2)nc1C	26018609	MUOQAUZJXIUBNA-FQEVSTJZSA-N	455.555	3.121	0	1	JGAF	
CC(=O)CCC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1	28714017	VOSAOCRDMWAQST-UHFFFAOYSA-N	460.022	3.183	0	1	JGAF	
CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@@H](OC)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@@H]1C	34148688	WBLGUPWFEQAHGH-AWYWAGQNSA-N	487.593	3.009	0	1	JGAF	
COc1cc(Nc2nc(NCC(C)(C)N)n3cc(-c4ccccc4)nc3c2C(N)=O)cc(OC)c1	38911293	VTOIZTHVLKSUOX-UHFFFAOYSA-N	475.553	3.405	0	1	JGAF	
N[C@@H]1[C@H](OCc2ccccc2)[C@H](COC(=O)Nc2ccccc2)O[C@H](OCc2ccccc2)[C@@H]1N	40640093	NTQJVHGLALEUBV-DQUFFZNGSA-N	477.561	3.417	0	1	JGAF	
CNC(=O)c1cccc([C@@]2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1	40860647	SKDJYBDSINXHGF-VWLOTQADSA-N	498.421	3.395	0	1	JGAF	
CCCc1cc(OC)cc2nc(-c3cccnc3N3CCN(C4CCN(C)CC4)CC3)oc(=O)c12	43059418	WAIXLEXNKNHLPX-UHFFFAOYSA-N	477.609	3.427	0	1	JGAF	
N=C(N)NCCCC[C@H](NC(=O)C(CN)(CCC1CCCCC1)CCC1CCCCC1)C(N)=O	45255841	ZJSYVODITCAOCC-QFIPXVFZSA-N	478.726	3.276	0	1	JGAF	
CCCCNC(=O)[C@@H](C)C[C@@H](O)[C@H](N)C[C@@H](CNC(=O)c1cccc(OCCCOC)c1)C(C)C	71295621	MLNLAFLMEAXSGF-MMTHZHQFSA-N	493.689	3.125	0	1	JGAF	
Cc1ncsc1CCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	82204925	WAKHUSAMCRXXBC-FQEVSTJZSA-N	489.601	3.372	0	1	JGAF	
CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21	84730650	YAPZKSJAXQSUBV-UHFFFAOYSA-N	477.956	3.203	0	1	JGAF	
COc1cc(CC[C@H](O)C[C@@H](O)CCc2ccc(O)c(OC3CCCC3)c2)cc(OCO)c1O	85595738	YFLNSXUCASDJPF-PMACEKPBSA-N	476.566	3.434	0	1	JGAF	biogenic,in-vitro
COc1ccc([C@@]23Cc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1	95099547	ZXOGYLJOWVWJHM-CDBNQHORSA-N	476.525	3.253	0	1	JGAF	biogenic,in-vitro
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cccnc1)[C@@H](C)CO2	95688893	LTXUUMGQLHONAZ-IMWIBFENSA-N	468.598	3.436	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1nccs1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95691267	AIGQWRJTRGZNLS-FVJLSDCUSA-N	474.627	3.498	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(C)=O)CC31CN(C(=O)Nc2ccccc2F)C1	95865363	ONTSJGKILGBICL-NRFANRHFSA-N	466.513	3.007	0	1	JGAF	
COc1ccc2nccc(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1	96284049	ZIEKVRDXDUZMKV-QZTJIDSGSA-N	465.579	3.348	0	1	JGAF	
Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)C[C@@H]5C[C@@H]6CC[C@@H]5C6)CC4)c(F)c3)C(=O)O2)nn1	101809904	MLKCEMFAEYMVSN-JBPLPALLSA-N	496.587	3.226	0	1	JGAF	
COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2c(C)noc2C)c1	147587594	HGHFRWCKKPQICQ-UHFFFAOYSA-N	469.523	3.322	0	1	JGAF	
COc1cccc(CCNC(=O)[C@H](c2cn[nH]c2)N2CCN(c3ccc(Cl)cc3)CC2)c1	230565554	KTNMNALZTDTBQA-QHCPKHFHSA-N	453.974	3.294	0	1	JGAF	
N=C(N)NCCCC[C@H]1C=C[C@H](CCc2ccc3ccccc3c2)N(CCCCNC(=N)N)C1=O	299821934	CNUGCOIAPXGYMM-UPVQGACJSA-N	477.657	3.072	0	1	JGAF	
C[C@]1(CSc2nc3ccccc3s2)[C@H](C(=O)OCc2ccccc2)N2C(=O)C[C@H]2S1(=O)=O	473144884	FCVODLUYFDLPTF-DXIQSLLYSA-N	488.612	3.246	0	1	JGAF	
C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c(O)nc(S)nc3[nH]2)C[C@H](C)O1	586969019	FRJJLZMPSUVMIA-QWRGUYRKSA-N	455.569	3.196	0	1	JGAF	
Cc1nn(C)cc1[C@@]1(CN2CCOCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587341235	IXXIIKZKEUDEIX-UKILVPOCSA-N	451.498	3.160	0	1	JGAF	
CCOc1ccc(-c2nn(-c3ccccc3S(N)(=O)=O)c(=O)c3ccccc23)cc1OCC	587668679	FERRWJVKFUBLEC-UHFFFAOYSA-N	465.531	3.498	0	1	JGAF	
CN(C)C(=O)c1ccc2c(c1)[C@](C)(Cn1ncc(NC3CCCCC3)c(Cl)c1=O)NCC2	962926542	PPGWKRJCVXEWRF-DEOSSOPVSA-N	458.006	3.404	0	1	JGAF	
CN1C(=O)C[C@H]2CN[C@H](c3c4ccnc-4[nH]c(I)c3F)c3cccc1c32	963037731	VWJHUUSYOKTYQR-XYZCENFISA-N	462.266	3.401	0	1	JGAF	
Cc1cc2c(cc1O)[C@H](c1cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c1)N[C@H](C(=O)O)C2	963529809	YSPHBZDDSIHFOA-GMAHTHKFSA-N	467.566	3.446	0	1	JGAF	
COc1cccc(NC(=S)NC[C@@]23C=C[C@@H](O2)[C@@H]2C(=O)N(c4ccccc4Cl)C(=O)[C@H]23)c1	1857547674	HHLCZZUABXVMGX-GKAYAJSDSA-N	469.950	3.148	0	1	JGAF	
C[C@]1(O)C[C@H](C2=CC=CC=CC=C2)[C@]2(COc3ccccc3C2=O)n2c(=O)n(-c3ccccc3)c(=O)n21	1857586138	ORFFDQFWLRDVQN-MGONOCMRSA-N	495.535	3.065	0	1	JGAF	
CC(=O)N[C@@H]1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1	1857615689	ABEVETPHKVRJTO-QGZVFWFLSA-N	476.606	3.387	0	1	JGAF	
Cc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)C1	15941895	PCGARBADVXZLEJ-KRWDZBQOSA-N	455.580	3.288	0	3	JGAF	
O=C(NCc1ccccc1)[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(CCN2CCOCC2)CC1	199246362	PZRIASFJBGBLAC-XMMPIXPASA-N	490.570	3.013	0	3	JGAF	
COc1ccc(CN[C@@H]2CC(C)(C)Oc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1	776519	TUMHBWAETJCCOY-HSZRJFAPSA-N	453.583	3.149	0	1	JGAF	
CC(=O)N1CCC2(CC1)C[C@@H](NCc1ccccc1)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2	777709	CQBBGZOYYQEULU-CJFMBICVSA-N	478.637	3.361	0	1	JGAF	
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCCC[C@@H]3C)c21	2601835	AFYGHFZZKAKGPP-AWEZNQCLSA-N	471.417	3.313	0	1	JGAF	
COc1ccc(C(=O)N2CCN3C(=O)c4cc(-c5ccc6c(c5)OCO6)ccc4NC(=O)[C@@H]3C2)cc1	4236032	HOQXTOFFTHIRFV-QFIPXVFZSA-N	485.496	3.010	0	1	JGAF	biogenic
O=C(O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccccc1	13438530	AESXNYDCOYLGAH-SJORKVTESA-N	457.335	3.089	0	1	JGAF	
O=S1(=O)CCCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CCCS1(=O)=O)N2	26938462	IXZHUMHTUSORHZ-UHFFFAOYSA-N	462.362	3.115	0	1	JGAF	
Cc1ccc(-c2cc3ncn([C@H]4CCN(C(=O)N(C)[C@H]5CCN(C)C5)C4)c(=O)c3s2)cc1	28818534	WXEWJOHTIVGULA-OALUTQOASA-N	451.596	3.436	0	1	JGAF	
COC(=O)N1[C@@H]2C=C[C@@](OC)(C(=O)c3c2cc(OC)c(OC)c3OCc2ccccc2)N1C(=O)OC	28823724	YTJREAIKBAHROF-CRICUBBOSA-N	498.488	3.485	0	1	JGAF	
COc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Sc2ccc(C)cc2)CC1	40939490	SMMXJIWWRIJJJI-NRFANRHFSA-N	492.645	3.463	0	1	JGAF	
C[C@H](N)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1	59201500	JUGSLNBWSPRSNU-OCDQVXHZSA-N	490.648	3.296	0	1	JGAF	
CCOCCOc1cc(-c2ccccc2)nnc1N1CCN(S(=O)(=O)Cc2ccccc2)CC1	71342070	CUPOXWMPURIJRZ-UHFFFAOYSA-N	482.606	3.211	0	1	JGAF	
O=C(N[C@@H]1CCC[C@H](C(=O)N2CCC(N3CCOCC3)CC2)C1)NC12CC3CC(CC(C3)C1)C2	84758402	UUFHVENEHOFQFE-CGZSZFPISA-N	472.674	3.136	0	1	JGAF	
O=C(N[C@@H]1CCC[C@@H](C(=O)N2CCC(N3CCOCC3)CC2)C1)NC12CC3CC(CC(C3)C1)C2	84758403	UUFHVENEHOFQFE-CKLGRINISA-N	472.674	3.136	0	1	JGAF	
CN1CCN(CC(=O)N[C@]2(c3ccc(Cl)cc3)C(=O)Nc3c(Cl)cc(Cl)cc32)CC1	95555044	CZACEVZRMSZQOU-NRFANRHFSA-N	467.784	3.206	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1cccnc1)[C@H](C)CO2	95688889	LTXUUMGQLHONAZ-KHCICDEESA-N	468.598	3.436	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95710354	WAQQXPGJYYQJJP-DRSNIGMVSA-N	472.561	3.158	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C(=O)C2CC2)C[C@@H]1C	95796192	KLQOHWFIBXHHTM-BXTJHSDWSA-N	499.530	3.320	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1	95888366	PIZROLGKRQBPIO-IEIRFRATSA-N	465.550	3.236	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CC3)CC[C@H]21	95888569	FYKALRNIYOTQTK-XKCSPQBFSA-N	469.582	3.112	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1	95888671	KWUJGHWBESEPAX-DWLFOUALSA-N	457.571	3.112	0	1	JGAF	
Cc1cccc(NC(=S)NC[C@@]23C=C[C@H](O2)[C@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c1	101269625	NATUCWNZFXNFMR-RTXPOLOASA-N	453.951	3.448	0	1	JGAF	
CCc1nc(-c2ccc(Oc3ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc3)cc2)co1	103301137	IOLMMMMSKJTZKV-JOCHJYFZSA-N	462.439	3.428	0	1	JGAF	
CNC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)cc2)c1	114399114	CNFJGGPOIJUVKL-QFIPXVFZSA-N	470.533	3.362	0	1	JGAF	
NC(=O)c1cc(N2CCC[C@H]2C(N)=O)nc(-c2ccc(Oc3cc(Cl)ccc3F)cc2)n1	142232831	OPJSVGABDUFTOT-KRWDZBQOSA-N	455.877	3.281	0	1	JGAF	
Cn1cc(-c2cc(OCCCc3nnn[nH]3)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1	143276949	PZDGWKNCSSNREL-NRFANRHFSA-N	456.428	3.390	0	1	JGAF	
COc1cccc(-c2cc3c(O)c(C(=O)NCCC(=O)O)ncc3n(Cc3ccccc3)c2=O)c1	169711071	ZDHMDWGFXUDEPN-UHFFFAOYSA-N	473.485	3.031	0	1	JGAF	
Cc1ccc(C(=O)OC2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C)c1	202165417	HREDHPFUCUWTCB-VWLOTQADSA-N	470.520	3.382	0	1	JGAF	
C[C@H]1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)NCCO)c3)nn3ccnc23)n1	207375251	XXFVZLCXZQEKMB-KRWDZBQOSA-N	457.538	3.246	0	1	JGAF	
COc1ccccc1-c1csc2nc(N3[C@H]4CC[C@H]3CC(O)C4)nc(N3CC[C@H](C(N)=O)C3)c12	223006384	LCDRNCPMNGIUGY-JYJNAYRXSA-N	479.606	3.171	0	1	JGAF	
CN(Cc1nc2cc(I)cnc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1	586929453	UVQKECPOULNFRF-UHFFFAOYSA-N	462.700	3.037	0	1	JGAF	
O=C(O)c1cc(Br)cc2[nH]c(-c3cccnc3S(=O)(=O)C(F)(F)F)nc12	587127594	YMRAXASJIMTJSE-UHFFFAOYSA-N	450.192	3.379	0	1	JGAF	
CC(C)(C)OC(=O)N[C@@H](c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C1CCCC1	587225604	MQOPVVSFDRIDGC-LJQANCHMSA-N	464.588	3.340	0	1	JGAF	
COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1Cc1nc2ccccc2n1Cc1cccc(F)c1	587944813	HPOJXEUSKHWTPC-UHFFFAOYSA-N	481.480	3.345	0	1	JGAF	
CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(C)=O)cc3OCCO)nc2N1C1CCCC1	1857550159	MAULBJVKJOGNGD-LJQANCHMSA-N	453.543	3.298	0	1	JGAF	
Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)n1	1857551573	XMFSUNMVGUQZBX-UHFFFAOYSA-N	458.526	3.114	0	1	JGAF	
CCn1c([C@H](CCCNC(=N)CF)NC(=O)c2cccc3c2C(=O)NC3)nc2c(OC)cccc21	1857645306	DTZWXEWKAKLMMK-KRWDZBQOSA-N	480.544	3.096	0	1	JGAF	
COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4CC(C)(C)C[C@@H]4[C@H](O)[C@H](CO)[C@]23O)c(C)c1Cl	2356338715	CDZOUKIQVOWDFN-XAAQMHQWSA-N	468.974	3.065	0	1	JGAF	
Cc1noc(C)c1NC(=O)N[C@H]1CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC(=O)N(C)C1	2356472448	YDTBOWNQRUMEDR-APWZRJJASA-N	477.512	3.025	0	1	JGAF	
CCCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)O1	2356854937	QXKXHOSRJREABJ-YUMYIRISSA-N	481.678	3.475	0	1	JGAF	
Cc1ccc2nc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccc5nonc45)C3)sc2c1	4104141	ZOSHJLPGCSGXEK-CYBMUJFWSA-N	457.537	3.180	0	3	JGAF	
CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCc2ccccc2C1)C(=O)OCc1ccccc1	15952267	AZCUXRSYCDTJHJ-QFIPXVFZSA-N	474.561	3.496	0	3	JGAF	
CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(Cc3ccc(Cl)cc3)C(=O)[C@@]12C	36389008	BSEMBWZUHYNBKB-BLZYYQICSA-N	498.963	3.221	0	3	JGAF	
CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)CN(Cc3ccc(F)cc3)C(=O)[C@@]12C	36389031	NNWFPBXIXGVUML-LLHPUKMZSA-N	486.927	3.351	0	3	JGAF	
C[C@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)Cc1cccc2ccccc12	61895634	SVSUAQNARFHGPK-HSZRJFAPSA-N	458.486	3.157	0	3	JGAF	
CC(=O)c1cccc(-c2ccnc3c2C[C@H](C(=O)Nc2cccc(NS(C)(=O)=O)c2)O3)c1	61903349	INNBEMGOONNNMJ-OAQYLSRUSA-N	451.504	3.265	0	3	JGAF	
COc1ccc(CN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N(C)C)cc32)cc1	758283	RKXYJEKDEHCOKF-HSZRJFAPSA-N	451.567	3.392	0	1	JGAF	
CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc3O2)CC1	1539453	GKDDEWIPWZXMHC-HSZRJFAPSA-N	474.605	3.319	0	1	JGAF	
COc1cc([C@H]2Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3O[C@@H]2CO)ccc1O	5833631	OJUFMXZXXZASBJ-FYYLOGMGSA-N	464.426	3.459	0	1	JGAF	biogenic
COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3c(NS(=O)(=O)c3ccc(C)cc3)ccc2=O)cc1	25435857	MTTZCRGRKHRGHJ-QUCCMNQESA-N	493.585	3.226	0	1	JGAF	biogenic
CN(C(=O)c1ccc2c(c1)CN(CCc1ccccc1)C(=O)[C@@H](CC(=O)O)N2)c1cccc(C(=N)N)c1	27551562	HUBBACSOGNISBA-XMMPIXPASA-N	499.571	3.087	0	1	JGAF	
CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C	29545688	MEZUSOWGGDBTTI-KURKYZTESA-N	484.519	3.096	0	1	JGAF	
C=CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)CC[C@H]2[C@]1(C)CO	43553771	QVYSOVXUISPPNW-XQFNOURLSA-N	476.589	3.299	0	1	JGAF	biogenic
COc1cc2nc(N3CCC(CNC(=O)c4ccc(C(C)=O)cc4)CC3)nc(N)c2cc1OC	45168062	QHOYMHZILKIERT-UHFFFAOYSA-N	463.538	3.078	0	1	JGAF	
NC(=O)c1ccc2c(n1)nc(NCc1ccccc1Cl)n2C[C@@H](O)COc1ccccc1	49033851	AEXCNVYCEWQTBH-MRXNPFEDSA-N	451.914	3.236	0	1	JGAF	
CN1CCN(c2ccc(Nc3cc4c(cn3)c(=O)c(C(N)=O)cn4-c3ccc4c(c3)CCC4)cc2)CC1	53059364	RZASZBXSWIEAKW-UHFFFAOYSA-N	494.599	3.469	0	1	JGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CC(C)C	82165784	FAXRFEOKTFVWIZ-BJKOFHAPSA-N	486.657	3.201	0	1	JGAF	
Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)c(-c3cnccn3)c2o1	84687647	RFMLRIANOITTIG-UHFFFAOYSA-N	454.494	3.423	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95692151	BBRWISDMGXAAHU-MPCDZSKCSA-N	481.593	3.220	0	1	JGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c2ccncc2)O3)cc1	95700626	WGSGXVSODFBLEX-WZOHSFFVSA-N	488.588	3.444	0	1	JGAF	
CN[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21	96921374	FWGRGOSIHOXGMN-MNAPGUCWSA-N	495.567	3.051	0	1	JGAF	
CCn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@@H]4[C@H]5CC6C[C@@H]4C[C@@](O)(C6)C5)n3)c2)cn1	101503419	QSRWJNLAANDJCZ-GODKFGNGSA-N	458.566	3.279	0	1	JGAF	
COc1ccc([C@@H]2CC(c3cccc(O)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC	103195983	MBVZEAYMIZGRKR-NRFANRHFSA-N	453.520	3.413	0	1	JGAF	
CC(=O)N(C)Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1	145222765	HNJCHUMOQKNHGB-UHFFFAOYSA-N	451.914	3.397	0	1	JGAF	
O=C(NCc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCN1CCCC1)C21CC1	168385107	FYHFWEKXARECEC-CIAFKFPVSA-N	486.454	3.496	0	1	JGAF	
CC(=O)c1ccc(CNC(=O)[C@@H]2[C@@H]3CC[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)o1	168393340	DUJZREDTQXYCBE-IRMYBRCSSA-N	455.599	3.143	0	1	JGAF	
Cc1c(C(=O)NCCCN2CCOCC2)sc2ncnc(Nc3cccnc3OC(C)C)c12	169708376	BAZUXJAXXMSURK-UHFFFAOYSA-N	470.599	3.378	0	1	JGAF	
CO[C@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C[C@@H]1N	224435321	VWTVPAIDUWANSG-WMZOPIPTSA-N	478.887	3.054	0	1	JGAF	
CC(=O)O[C@@H]1OC(=O)C=C1[C@H](O)C[C@@H]1[C@](O)(CO)CC[C@@H]2[C@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C	257523876	QNZZHRCSGTYEAW-KFSUTSKTSA-N	478.626	3.492	0	1	JGAF	endogenous,in-man
Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC3CCC3)CC2)c1F	299835489	WEZSJMODUHEZCP-UHFFFAOYSA-N	480.518	3.047	0	1	JGAF	
COc1cc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)c([N+](=O)[O-])cc1OC	299874993	CGYLIYUNGMNNNG-WKABAGCOSA-N	469.494	3.124	0	1	JGAF	
O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	299880569	MMTYACMODRMLNU-VVMVZBAXSA-N	489.484	3.135	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)cc1	299883954	SGQKDHUXYNOQAN-CZTZKLFOSA-N	472.948	3.422	0	1	JGAF	
Cn1nccc1CS(=O)(=O)Cc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1	586921856	OHFJMXGXIKPOPU-UHFFFAOYSA-N	453.240	3.073	0	1	JGAF	
O=C1NCC[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)[nH]c21	587544506	NYBVDIMSFWZAOO-IERDGZPVSA-N	455.264	3.473	0	1	JGAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(OCC(=O)N2CCC(O)CC2)c1	587583519	SQXGHMWJNRXIDA-IGKIAQTJSA-N	475.497	3.457	0	1	JGAF	
CCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587762324	SLIKKOIMBFFKRU-RAJNIJHNSA-N	457.340	3.359	0	1	JGAF	
Cn1c(SCCCN2C[C@H]3CCN(c4c(F)cccc4F)[C@H]3C2)nnc1-c1cnccn1	653740492	XDPJGUWWXSDVTP-BEFAXECRSA-N	457.554	3.243	0	1	JGAF	
CC(C)(O)CN1C[C@H]2[C@@H](C1)[C@@H]2c1cc(-c2cnc(N)c(OC(F)(F)F)c2)nc(N2CC3CC2C3)n1	653768980	WRPHVSMWDNLYJO-GEGCLIBWSA-N	490.530	3.034	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(CS(C)(=O)=O)c1ccc(Cl)cc1	963155354	YGCGOGLVPOJDSX-YWZLYKJASA-N	486.999	3.331	0	1	JGAF	
C[C@@H](CO)CC[C@H](O)[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356346500	SJLLAOHWHAIKHM-HZCQKFHUSA-N	450.660	3.274	0	1	JGAF	
COC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CC4CCCC4)CCC[C@@H]3[C@@H]2[C@H]1C	2356463653	IAGPHBPJFSQKLZ-GTVLSUKOSA-N	459.583	3.382	0	1	JGAF	
CSc1cccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(C3=CC=C[CH]N3)CC2)c1	2356825197	BIRGUXNOUWJJQC-GIWBLDEGSA-N	481.690	3.021	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(C)cc2)cc1	205715396	PJNUOFUIRDUUJO-FQEVSTJZSA-N	456.589	3.402	0	3	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)N[C@@H]1CCCCNC1=O	4154506	HABIBLHSGPJMRG-UCFCWBNQSA-N	465.550	3.361	0	1	JGAF	
COC(=O)c1ccccc1NC(=O)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccccc4)n3)CO[C@H]12	5433651	KFRBTBUSXZLTBG-DXBBTUNJSA-N	476.489	3.126	0	1	JGAF	biogenic
OC[C@@]1(CCc2ccccc2)C[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)[C@@H]1O	26001380	AJXMTKLZLXSIHZ-WYGKXPGCSA-N	461.602	3.424	0	1	JGAF	
COc1ccc(CCNC[C@@H](O)COc2ccc(-c3nc(C(C)=O)c(C)[nH]3)cc2)cc1OC	26015599	WWLUDRJUWGKUNO-HXUWFJFHSA-N	453.539	3.177	0	1	JGAF	
COCCOc1cc2ncc(C(N)=O)c(Nc3cc(C)ccc3F)c2cc1N1CCN(C)CC1	40935478	BGYIPLCGZDFBKR-UHFFFAOYSA-N	467.545	3.302	0	1	JGAF	
COc1cccc(CC(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)c1	43010828	SGGVEMFMEYMTCM-QHCPKHFHSA-N	450.535	3.154	0	1	JGAF	
CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CCCN(C)CC3)cc2c1=O	58575343	VAPHXTXJSXNLMP-UHFFFAOYSA-N	455.990	3.088	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2ccccc2C(=O)O)C[C@H]1C	95689011	WQHRELCCFAZVAH-UZEJHQAJSA-N	497.592	3.349	0	1	JGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)C2CCC2)O3)cc1	95701161	NOXLWXGQIVECCW-LLJLJFOGSA-N	481.593	3.236	0	1	JGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c2cccnc2)O3)cc1	95713327	YJJWOXPCFRGRTE-UMEGOILYSA-N	488.588	3.444	0	1	JGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c2cccnc2)O3)cc1	95713346	YJJWOXPCFRGRTE-RNHFSVANSA-N	488.588	3.444	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2c(NC(=O)C3CC3)cccc2C1=O	95833147	IJMUFGMZKTZRQC-YDIMBITNSA-N	465.594	3.387	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)OC[C@H](C)NC[C@H](C)[C@@H](OC)CN(C)C3=O)cc1	95868328	AVBHYNTVSDLUSA-QQMNAOGKSA-N	470.570	3.433	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4OC)cc3C(=O)N2C)O1	95888218	JJYNCQZLHYPURO-HCLVMJGWSA-N	496.564	3.246	0	1	JGAF	
COc1ccc(CNC(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)CC5CC5)ccc4O[C@H]3[C@H](CO)O2)cc1	95899941	FBZRNJNTPVXCBG-MWLAQPAQSA-N	480.561	3.135	0	1	JGAF	
COc1cccc(S(=O)(=O)N2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)c1	100101295	IMLIFCWDVXYJTC-OOSCYNTBSA-N	491.613	3.193	0	1	JGAF	
C[C@H]1CCCCN1C(=O)[C@@H](CCn1cccc1C#N)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1	115082770	WPYNFVJDHQRBAL-IFXJQAMLSA-N	498.436	3.387	0	1	JGAF	
COc1ccc(CCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)C(C)C)c1	148994064	YDIFZVFNZIEXMN-UHFFFAOYSA-N	478.596	3.119	0	1	JGAF	
CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	169353164	VGVBIXXFDSOSQR-MDABONKSSA-N	495.620	3.278	0	1	JGAF	
COc1ccc(Nc2nc(=O)n(CC(C)(C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1C	200527115	NWLNPCNCHXEXRK-UHFFFAOYSA-N	472.929	3.278	0	1	JGAF	
Cn1ncc(NC(=O)c2csc(-c3cnc4cccnc4c3)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1	221374836	KWXNSGZERGSWJP-LPMFXHHGSA-N	467.530	3.256	0	1	JGAF	
CC1CCC(NC(=O)c2cc3cc(-c4ccco4)cnc3n(CCN3CCOCC3)c2=O)CC1	299840623	VRIXWKFEHIPSIP-UHFFFAOYSA-N	464.566	3.297	0	1	JGAF	
Cc1ccc(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2cccc(C(F)(F)F)n2)C3)c(-n2ccnn2)n1	473170605	BCRLDUOTDCANTI-VYDXJSESSA-N	458.444	3.457	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc([C@H](N)Cc3ccc(I)cc3)[nH]c2c1	587184852	GKKKFUHOCJFHFG-MRXNPFEDSA-N	498.390	3.488	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@@H]4C3(C)C)[nH]c12	587241060	YDZOSJKIUIUXAY-PIFXAOAFSA-N	478.615	3.368	0	1	JGAF	
CCOC(=O)C1CCN(C(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1	587580779	DNVLWCVQXMSYHO-PXDATVDWSA-N	453.491	3.304	0	1	JGAF	
Cc1nn(CC(=O)OC(C)C)c(C)c1[C@H]1N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21	962624458	CMMVKXMTUPUIBL-IFXJQAMLSA-N	455.433	3.038	0	1	JGAF	
COc1cc2c(cc1OC)[C@@](C)(c1cccc(OCC(N)=O)c1)N(C(=O)c1ccccc1N)CC2	963151762	GZYOFRSMHHGAPS-HHHXNRCGSA-N	475.545	3.112	0	1	JGAF	
C[C@@H]1OCC2(CCN(c3ccc(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)[C@@H]1N	1857567372	IFUISNGDFOBZHW-SUMWQHHRSA-N	454.518	3.283	0	1	JGAF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC(=O)[C@@]5(O)C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C	2356479637	XRTVQZVQFIZUBV-PLRKASRYSA-N	462.627	3.059	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@H]2C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O	2356567460	URWRDOZLVNFETF-ONSFXIMCSA-N	486.561	3.127	0	1	JGAF	
O=S(=O)(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1	2356597828	VVYWSGLEXVPZCI-DPLHUUCSSA-N	489.085	3.151	0	1	JGAF	
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCCC[C@H]3CC)c21	2459242	QATBWONTRXXCBE-QGZVFWFLSA-N	472.449	3.291	0	3	JGAF	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1	4092747	JGQOMYVLYFZKMO-HSZRJFAPSA-N	487.564	3.321	0	3	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NC[C@@H](O)CC	4151938	XSAUTVDIQSVJHY-GNSUPJDDSA-N	472.538	3.090	0	1	JGAF	
COCCNC(=O)C[C@@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4236989	UAAMIMXIGBMEFK-RVRKADHMSA-N	495.686	3.086	0	1	JGAF	biogenic
O=C(NC1CCCCC1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2ccccc2)c1=O	25423121	RVXUCSMKDRYWCG-MSOLQXFVSA-N	470.595	3.111	0	1	JGAF	biogenic
COC(=O)[C@@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2[C@@]1(OCCOC(C)=O)c1ccccc1	35064255	MSQTYHXFRRJCHE-NAKRPHOHSA-N	489.524	3.413	0	1	JGAF	
O=C(O[C@@H]1CN2CCC1CC2)[C@](O)(c1ccccc1)c1cccc(I)c1	40465411	OEZNQVBGZRHLBW-CTNGQTDRSA-N	463.315	3.165	0	1	JGAF	
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](N)C[C@@H](CNC(=O)c1cccc(OCCCOC)c1)C(C)C	71295620	MLNLAFLMEAXSGF-OAUWFCSDSA-N	493.689	3.125	0	1	JGAF	
COc1cccc(CCNc2nc(N[C@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)c1	82130457	LSWMIQPJSJWZEN-IBGZPJMESA-N	465.554	3.391	0	1	JGAF	
CC1(C)C[C@H](NCCCN2CCCC2=O)c2cc(C(=O)NCCCN3CCCC3)ccc2O1	82174043	FCYLZPPMZGHJGO-QFIPXVFZSA-N	456.631	3.107	0	1	JGAF	
COc1cc(CNc2nc(N3CCN(c4ccccn4)CC3)ncc2C)cc(OC)c1OC	82204396	UNPVEYJHARUXSD-UHFFFAOYSA-N	450.543	3.145	0	1	JGAF	
COc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cn1	84689100	BEZZRZYETXKPJS-HNNXBMFYSA-N	460.412	3.222	0	1	JGAF	
O=S(=O)(N[C@H]1CC[C@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@H]1CO)c1ccc(Cl)cc1	95675467	CDLJASURWSOPPJ-CBQOVEMMSA-N	494.976	3.015	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95689790	AWPMFDCDNKJCST-UAVUOLJFSA-N	485.556	3.431	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C	95690697	POIAECOHAGPJOS-NXMSCROESA-N	454.571	3.046	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)c2cccnc2)C[C@@H]1C	95693798	DILHJWACXDWAEF-RHGYRFJNSA-N	494.592	3.077	0	1	JGAF	
Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cncnc4)cc3)[C@@H]2C1	95873849	WDCJWRHMHPNYLK-BFLUCZKCSA-N	478.618	3.065	0	1	JGAF	
C[C@@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)c1ccccc1	95887109	DQNXWMIBEYQZGI-UPCXTCNFSA-N	474.548	3.342	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21	95891641	MOYHZEGGBPCTNO-BOUXLOLZSA-N	457.458	3.325	0	1	JGAF	
COc1ncc(-c2ccc3nc(NC(C)=O)nn3c2)cc1NS(=O)(=O)c1ccc(Cl)cc1	96921872	BLXIBDATVDFOEA-UHFFFAOYSA-N	472.914	3.213	0	1	JGAF	
CC(C)(C(=O)N[C@@H]1[C@H]2C[C@@H]3C[C@@H]1C[C@](C(=O)O)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	100066617	RVIKUVQZTJUNNT-PUIZXRNOSA-N	494.558	3.397	0	1	JGAF	
C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)C[C@H](O)[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O	118924790	CGPYXOCZBMZIIR-RPJZWDFWSA-N	466.659	3.446	0	1	JGAF	
Cn1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3cc(CNCC(F)(F)F)ccc3F)CO2)cn1	148285043	SFTSIIWRWYJDCO-YJLNNSPDSA-N	457.497	3.246	0	1	JGAF	
C[C@@H]1C[C@@H]2[C@H]3CCC4=Cc5c(cnn5-c5ccc(F)nc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	253639875	WLKXGGQINZZHQK-NUIXMQIMSA-N	495.595	3.098	0	1	JGAF	
N[C@@H](CO)COc1cc(Cl)c(-c2noc(C3CCN(C(=O)C4CCCC4)CC3)n2)cc1F	299831491	DVOSINKUZKHANI-HNNXBMFYSA-N	466.941	3.124	0	1	JGAF	
COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@H](C)CO)cc1OC	299885910	WHHHWRKLFRHXRJ-MDYRTPRTSA-N	483.005	3.034	0	1	JGAF	
CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ncc(Br)cc32)c1C	473249317	UIFOYVJVUDHXAV-YBEGLDIGSA-N	460.376	3.353	0	1	JGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4cnc5ccccc5c4[nH]3)c2c1)N1CCOCC1	586958645	HOQQSOBXBSXDME-UHFFFAOYSA-N	461.503	3.053	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)Cc3cc(O)nc(S)n3)c(=O)c3ccccc23)c(O)c1	587671427	WKIRDOVICSJFBW-UHFFFAOYSA-N	477.546	3.283	0	1	JGAF	
Cc1nn(CCS(C)(=O)=O)c(C)c1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587850818	RZWFHVNPUOVSBW-WLRWDXFRSA-N	458.397	3.244	0	1	JGAF	
O[C@](CN1CCC(c2nc(-c3cccs3)no2)CC1)(Cn1cncn1)c1ccc(F)cc1F	653757138	QGIJHTIVEGZINJ-JOCHJYFZSA-N	472.521	3.435	0	1	JGAF	
CC[C@H](Nc1ncnc2[nH]cnc12)C1=Nc2ccccc2S(=O)(=O)N1c1ccc(OC)c(OC)c1	1857543725	QVJGEVNXZYTWON-HNNXBMFYSA-N	493.549	3.500	0	1	JGAF	
COc1cc(N2CCOCC2)ccc1N=c1nc(O[C@H]2CCOC(C)(C)C2)c2cc[nH]c2[nH]1	1857558312	SREVVEDDLIYSLP-KRWDZBQOSA-N	453.543	3.305	0	1	JGAF	
COCC(=O)N1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)C[C@@H]1C	1857600387	LBJVQGFQMKNFFU-HNNXBMFYSA-N	458.946	3.355	0	1	JGAF	
CCn1c([C@H](CCCNC(=N)CF)NC(=O)c2cccc3c2C(=O)NC3)nc2ccccc21	1857753860	SOEGJEBAJAHLNV-SFHVURJKSA-N	450.518	3.087	0	1	JGAF	
OC[C@@H]1[C@H](O)C[C@H](NCc2cccnc2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1	2356288704	JLAZZHRZNYJGKU-CLAROIROSA-N	458.484	3.248	0	1	JGAF	
CC(C)=CC[C@]12Oc3cc4c(c(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc12)C[C@@H](C(C)(C)O)O4	2356419467	TXDONVUXISPTKQ-OWAUWMPXSA-N	454.475	3.080	0	1	JGAF	
O=C(c1ccco1)N1CCN([C@@H](c2ccccc2Cl)c2nnnn2Cc2ccco2)CC1	32303866	MYQMEWOCRPNEAP-FQEVSTJZSA-N	452.902	3.108	0	3	JGAF	
COc1ccc(NC(=O)c2cc([C@H]3CCCCN3S(=O)(=O)Cc3ccccc3)on2)cn1	61898652	CXPPZDGLUFHGEV-LJQANCHMSA-N	456.524	3.388	0	3	JGAF	
COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)N[C@H](C)CC4)C2=O)cn1	3986699	NRFURXLSMVPTER-UZLBHIALSA-N	453.543	3.118	0	1	JGAF	
CSc1cccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C(C)C)[C@H](C(=O)NC4CCCCC4)[C@]34C=C[C@H]2O4)c1	4127985	XFZMXLPIGXCUJA-IPPNUHETSA-N	483.634	3.355	0	1	JGAF	
CCOC(=O)c1ccc(NC(=O)N2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)cc1	13474788	SBRLCMBVANZVEY-UHFFFAOYSA-N	465.510	3.178	0	1	JGAF	
Cc1c(OCCN2CCN(Cc3ccccc3)CC2)ccc2c(=O)cc(N3CCOCC3)oc12	22940600	GHCYNOGKLWBPKM-UHFFFAOYSA-N	463.578	3.135	0	1	JGAF	
O=C(c1cnccn1)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2ccc(OC(F)(F)F)cc2)ccc1=O	25408191	PXKJVMVWEXYKBG-ZBFHGGJFSA-N	456.424	3.463	0	1	JGAF	biogenic
COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccc(O)cc4)CC3)[C@@H]1CO2	26738282	VMLJCXYBTLCGDU-FHYDSMICSA-N	479.577	3.242	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@@H](CCCC3)[C@@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1	28771495	LTHUIJKIRBJVAY-UDKICSLYSA-N	458.006	3.010	0	1	JGAF	
CC[C@H](NC(=O)N1CC(=O)NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)cc1	28895121	FRLHVSYQUWWEIJ-HKUYNNGSSA-N	487.940	3.025	0	1	JGAF	
CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]2(C)C2=CC[C@@H](C3=C[C@@H](O)OC3=O)[C@@]21C	33834127	VEIXZLQWLLLWKA-CKQLHGBESA-N	484.589	3.251	0	1	JGAF	
COc1ccc2c(CC(=O)Nc3cc(Br)ccc3N3CCNCC3)cc(=O)oc2c1	34803851	RQDAAYWTBIKSSA-UHFFFAOYSA-N	472.339	3.155	0	1	JGAF	
COc1ccc(S(=O)(=O)Nc2ccc(N)c(-c3c(OC)ccc4c3OCO4)c2)cc1OC	40951199	AMKKENUHWZBOAM-UHFFFAOYSA-N	458.492	3.491	0	1	JGAF	
C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21	42889638	HLCHODGVFAWXHE-CSOSIKBCSA-N	459.547	3.122	0	1	JGAF	
CN1CCN(CC(=O)N[C@@]2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)c(Cl)cc32)CC1	59028835	FOCFHCJIDLTWDC-OAQYLSRUSA-N	467.784	3.206	0	1	JGAF	
Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2nc(-c3ccc(F)cc3)[nH]c2n1	66099372	GKLIAQTVQNVXGM-UHFFFAOYSA-N	481.919	3.122	0	1	JGAF	
COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CCCC3)c12	72123223	DYJUHHVTNJCLHY-UHFFFAOYSA-N	455.490	3.464	0	1	JGAF	
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCCc4ccccn4)c3)c2s1	73197314	IUPSVOSSHSTCNC-QHCPKHFHSA-N	478.618	3.278	0	1	JGAF	
CCOC(=O)C1CCN(C(=O)C[C@@H](c2ccc3c(c2)OCO3)c2c(O)cc(OC)cc2OC)CC1	95595561	NPCOTJVZJONWLA-IBGZPJMESA-N	485.533	3.462	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccncc1)CC31CN(C(=O)C2CCCC2)C1	95665981	HSRDAYZYKQVKPY-DEOSSOPVSA-N	474.605	3.401	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCC1)CC31CN(Cc2nccs2)C1	95665985	YFAKMCYDJYXUTC-LJQANCHMSA-N	452.580	3.062	0	1	JGAF	
C[C@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2C(=O)C1CC1)c1ccccc1	95666447	IDKFZZGVLVORTA-DTDUXPSVSA-N	487.600	3.193	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C	95681050	MZKHETAQBTVJKU-XVTZWQNCSA-N	484.597	3.451	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)OC[C@H](C)NC[C@@H](C)[C@H](OC)CN(C)C3=O)cc1	95688453	AVBHYNTVSDLUSA-SAHWJRBASA-N	470.570	3.433	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)NC1CCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95709483	NJOKSCVXTCYJRE-ISMAAFNOSA-N	479.643	3.072	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)Cc1ccccc1	95833695	IJMUFGMZKTZRQC-GLDPYIMESA-N	465.594	3.387	0	1	JGAF	
CC(C)Oc1ccc(-c2cc3c(NC(P(=O)(O)O)P(=O)(O)O)ncnc3s2)cc1	103276787	QNLZGVQZBSCPCU-UHFFFAOYSA-N	459.357	3.196	0	1	JGAF	
COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@H](C)CCNS(C)(=O)=O)c2c1C	118736881	CMRFXLHHPUVHNO-LLVKDONJSA-N	482.559	3.376	0	1	JGAF	
O=C(CNC(=O)OCc1ccccc1)Nc1cccc(CCc2n[nH]c(=O)c3c2CCCC3)c1	168464409	DFGDWUKHAMBFKY-UHFFFAOYSA-N	460.534	3.299	0	1	JGAF	
Cc1nc2ccccc2n1Cc1ccc(C(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1	169290254	KJYDXXNJBFGFGQ-NDLAFBDBSA-N	452.514	3.091	0	1	JGAF	
COc1ccc(-c2cn3c(n2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC3)cc1	169339816	IUBPVGFKFHGPCB-CRICUBBOSA-N	480.519	3.221	0	1	JGAF	
CO[C@H]1CNC[C@@H]1NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@H](c2cccnc2)O3)s1	169710677	PCYKFYUHYVLKSY-SXLOBPIMSA-N	452.536	3.113	0	1	JGAF	
CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(NS(C)(=O)=O)cc1	199838320	KROIULZPROLLPU-FQEVSTJZSA-N	470.551	3.349	0	1	JGAF	
COc1cc(OC)cc(N(CCN2CC[C@H](N)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204149043	OLFIHCSTOANEMN-IBGZPJMESA-N	473.581	3.219	0	1	JGAF	
N[C@@H](CC(=O)N1[C@H](CNC(=O)C2CCC2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F	299835197	LZDBFDLAKUEXAW-PBWVOLNLSA-N	451.533	3.440	0	1	JGAF	
Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5c(O)nc(O)nc5[nH]4)c3n2)cnn1C	587130861	YNVPCBPJWJITKU-UHFFFAOYSA-N	467.440	3.081	0	1	JGAF	
CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(CC)CC)cc2)n(CCC)c1=O	653840593	FNYFMYPRZYFSEL-UHFFFAOYSA-N	482.629	3.442	0	1	JGAF	
COc1ccc2c(c1OC)[C@@](C[C@H](N)C(=O)O)(c1cccs1)N(C(=O)c1ccccc1N)CC2	963154741	MFHAZTGOWCDIBW-AVRWGWEMSA-N	481.574	3.092	0	1	JGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@H](c2cccc(-c3cnccn3)c2)N1	963707477	YWEYYGBKVFIHEZ-OHSXHVKISA-N	494.551	3.265	0	1	JGAF	
C[C@H](O)[C@@H]1COC(=O)N1c1nc(=N[C@H](C)c2cn(-c3ccc(F)cc3)cn2)[nH]c2ccsc12	1857550649	HLITUJBDEYGTOB-VBHSOAQHSA-N	468.514	3.317	0	1	JGAF	
COc1ccc(-n2cc(-c3ccccc3S(=O)(=O)c3ccc(C(=O)O)cc3)nn2)c(OC)c1	1857575897	AMGWRDZLUCKPTF-UHFFFAOYSA-N	465.487	3.483	0	1	JGAF	
Cn1cc(N=c2[nH]c(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)cc(=N)[nH]2)cn1	1857758976	KPKZSVZTSHVFPG-UHFFFAOYSA-N	497.534	3.268	0	1	JGAF	
C[C@H](C(=O)NCCCOc1ccc(S(N)(=O)=O)cc1)c1cccc(C(=O)c2ccccc2)c1	1857760949	LCMKFYRXIFBJTQ-SFHVURJKSA-N	466.559	3.254	0	1	JGAF	
COc1ccc([C@]23Cc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@@H]3c2ccccc2)cc1	2356646381	ZXOGYLJOWVWJHM-RXAJMNEQSA-N	476.525	3.253	0	1	JGAF	
CC(=O)NCC1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2CCOc1ccccc1	199355297	YURJHHSZGRFYKM-NBGIEHNGSA-N	454.592	3.296	0	3	JGAF	
COc1cc2nc(N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)nc(N)c2cc1OC	13861658	NOWPKWIBSLEYQI-UHFFFAOYSA-N	461.444	3.210	0	1	JGAF	
COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccc(F)cc4)CC3)[C@H]1CO2	28654969	CVKQUGPVDVFRAT-ZVIPYRPESA-N	467.541	3.285	0	1	JGAF	
CN1CCc2nc(C(=O)N[C@@H]3CCC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1	28948623	LFQOOGATGPTOMY-JKSUJKDBSA-N	457.987	3.347	0	1	JGAF	
Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCC[C@]3(C)C(=O)NO)cc2)c2ccccc2n1	36487959	XCMYDYMUMRJGDR-VWNXMTODSA-N	469.563	3.465	0	1	JGAF	
C[C@H]1CN(c2ccc(C(F)(F)F)cn2)CCN1S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C	40873822	GMIBMWRSYHIPAU-BXTJHSDWSA-N	459.534	3.336	0	1	JGAF	
Nc1nc(=O)[nH]c2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)Nc2nccs2)cc1	64526834	ZHFIKWJYLXNNOS-UHFFFAOYSA-N	464.532	3.220	0	1	JGAF	
CCCC(=O)c1c2c(nc3ccc(OC)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C[C@@]3(O)CC	71295950	VBMAERDNXUIPAC-SANMLTNESA-N	462.502	3.461	0	1	JGAF	
COCC(=O)NCC1CCN(c2nc(NCc3ccccc3)c3cc(OC)c(OC)cc3n2)CC1	82119376	SUBWOPJGZHIARU-UHFFFAOYSA-N	479.581	3.238	0	1	JGAF	
CCOc1ccc(CCNc2ncc(C(=O)N3CCOCC3)c(-c3ccco3)n2)cc1OC	82142222	KLINXAWYNADWEV-UHFFFAOYSA-N	452.511	3.271	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCOc3ccc(Cl)cc32)cc1NC1CCN(C)CC1	95576899	XEDMJQGYEUEUJR-UHFFFAOYSA-N	451.976	3.442	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95692684	MJQDMCPXEXXQJL-KCYKTTMJSA-N	485.556	3.431	0	1	JGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CC1)O2	95701604	ICLRRCQRUOJMSV-RHGYRFJNSA-N	453.583	3.319	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95731159	RIYOKFYBASFFQM-WNEORKMCSA-N	467.566	3.196	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)C(=O)Nc1ccccc1	95834467	ATUAACJGBWHBDE-BSRJHKFKSA-N	494.592	3.419	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(C(=O)NC(C)C)C1	95868752	RQYWECVDTCXPHS-OAQYLSRUSA-N	480.540	3.176	0	1	JGAF	
C[C@H](Nc1ccccc1)c1cc(C(=O)NCCN(C)C)cc2c(=O)cc(N3CCOCC3)oc12	116738227	IGUXKRRCBYGCRH-SFHVURJKSA-N	464.566	3.094	0	1	JGAF	
COc1ccc(N(C)c2nc(NCCN3CCOCC3)nc3cc(OC)c(OC)cc23)cc1	139802296	ZQCQAADAFCQPRL-UHFFFAOYSA-N	453.543	3.168	0	1	JGAF	
CN1CCN(c2cccc(Nc3nc4c(-c5cccc(S(C)(=O)=O)c5)cccn4n3)c2)CC1	148219554	ISDFUPUPKFZYPN-UHFFFAOYSA-N	462.579	3.295	0	1	JGAF	
COC(=O)[C@@H]1CCCN1CCOc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1	169351470	KPSDJCBSFNCYQZ-IBGZPJMESA-N	453.491	3.493	0	1	JGAF	
C/C=C(/C)C(=O)OCc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](OC(=O)[C@@]1(C)O[C@H]1C)C3	215125256	HHRIEKBNNZXBCO-IMMAGOLZSA-N	472.490	3.311	0	1	JGAF	
COc1ccc2c(c1)CC[C@H]1C(NC(=O)N[C@@H](Cc3ccccc3)C(=O)O)=C(C(=O)O)S[C@H]21	299858688	GQBBINCLLKVUPP-CMKODMSKSA-N	468.531	3.337	0	1	JGAF	
COC(=O)[C@@]1(CC(=O)c2c(C)nn(C)c2C)N[C@H](C)Cc2ccc(F)c(Br)c21	587753578	BFMVVMYVMGXULB-SBKAZYGRSA-N	452.324	3.114	0	1	JGAF	
CC(C)(C)OC(=O)N1CC[C@]2(CC1=O)c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C	963146390	NCHAGWPEHFOKPR-ZSEKCTLFSA-N	467.544	3.142	0	1	JGAF	
Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@](C)(CO)c1cnn(C)c1C	1772613980	PKLQGPMSACVACY-DEOSSOPVSA-N	469.492	3.179	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@H](O)[C@@H]2OC3=C(C)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)C[C@@H]3[C@]21C	2356336344	JUAVPAROZHLADF-FINQAYRLSA-N	486.561	3.450	0	1	JGAF	
O=C(NCc1cccnc1)c1cc([C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2F)on1	61925700	SIRURPIORRZPQH-GOSISDBHSA-N	462.478	3.194	0	3	JGAF	
Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ncnc(N)c3c2)n1	2006473	AWZZHDCUABMZQK-UHFFFAOYSA-N	499.556	3.273	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1	4077432	RJUYIGFHPGSREW-RZUBCFFCSA-N	472.948	3.422	0	1	JGAF	
COc1ccc2nc3c(c(C)nn3[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H]3O)c(Cl)c2c1	26166524	RIBCGAGGPWZHEL-XMXZMMKCSA-N	483.908	3.031	0	1	JGAF	
COc1ccc(Cc2cc(C3CCN(C(=O)Cc4ccc5c(c4)OCO5)CC3)nc(N)n2)cc1	28761416	VFCFWEFUSXHDCS-UHFFFAOYSA-N	460.534	3.336	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CC2CCCC2)CC[C@@H](N[C@@H]2CCOC[C@@H]2F)C1	66079466	VXJIPEMFGJBKTM-DGRUKKKHSA-N	463.638	3.290	0	1	JGAF	
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)c1nc2ccccc2o1	82064892	PSWDOXDOJAINSE-OALUTQOASA-N	458.559	3.142	0	1	JGAF	
CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)CC(C)C)CC3	82201231	YNELCWJILZZTIJ-INIZCTEOSA-N	467.570	3.078	0	1	JGAF	
Cc1cc(-c2cnn(C)c2)cc(-c2cnc(N)c(C(=O)NC3[C@H]4CC5C[C@@H]3CC(O)(C5)C4)n2)c1	84617918	YILGBSLNSQNFHH-YKTKHOHYSA-N	458.566	3.104	0	1	JGAF	
CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@H](OC(=O)C(C)C)N(C[C@H]2OC(=O)C(C)C)[C@H]3C1)OCO5	84741677	BEIIMYJQSDEFMV-TYZVORIUSA-N	457.523	3.091	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCCc1ccccc1	95901155	KUKNCGQWKNNNLJ-WWUYVNTOSA-N	493.604	3.494	0	1	JGAF	
Cn1c(N2CCO[C@H](c3ccc4c(c3)C(C)(C)CC(=O)N4)C2)nc(-c2ccncc2F)cc1=O	113089739	OXRNNQGKIFWJAV-NRFANRHFSA-N	463.513	3.179	0	1	JGAF	
COc1ccc(F)cc1[C@H]1CCCN1c1ccn2ncc(NC(=O)N3CCC[C@H](O)C3)c2n1	118397717	RGIQATAASXNYCK-QFBILLFUSA-N	454.506	3.207	0	1	JGAF	
O=c1cc(-c2ccnc(N[C@H]3CCOC[C@H]3F)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1	169701504	VZNPNCLOTDWDGY-YZGWKJHDSA-N	462.884	3.218	0	1	JGAF	
O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3ccc(C(F)(F)F)cn3)CC1)[C@H]1C=C[C@H]2[C@H]2C=C[C@H]21	194943343	NDNKRBKOMOBGDC-QPJCPEQFSA-N	486.538	3.222	0	1	JGAF	
COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCc4ccccc4)C[C@H]3C(=O)NCCO)ccc2c1	299881777	OPSQJKJRWWOVMH-YZYNAAERSA-N	476.573	3.247	0	1	JGAF	
COc1ccc(-c2nnc(-c3ccc4nc([C@H](C)NS(=O)(=O)c5cnn(C)c5)[nH]c4c3)o2)cc1	586936927	BOTDZKNJIJPEDX-ZDUSSCGKSA-N	479.522	3.062	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(F)cc(Br)c3[nH]2)cc1	586940446	RREWQEFHAMRJKR-KRWDZBQOSA-N	495.374	3.415	0	1	JGAF	
COc1cncc2nc([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12	586943564	DQTUEWHLBHNIOX-SFHVURJKSA-N	482.610	3.334	0	1	JGAF	
Cc1ncc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c(C)c1Br	586979981	ZXOOSLDQNYAGIB-UHFFFAOYSA-N	451.346	3.025	0	1	JGAF	
COC(=O)[C@]1(CC(=O)c2ccc3c(c2)OCO3)N[C@@H](C)Cc2ccc(F)c(Br)c21	587831993	ARRVXVXYAXRBBI-WIUDPPPLSA-N	464.287	3.492	0	1	JGAF	
COc1ccc2c(c1OC)[C@]1(CS(=O)(=O)Oc3ccc(Br)cc31)N(C)[C@@H](C)C2	962628667	MOGGQWBIFMNRRS-FKIZINRSSA-N	468.369	3.309	0	1	JGAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(CCC(=O)O)c1ccn(S(=O)(=O)c2ccccc2)c1	963632050	FDVRNBKPLJSJJR-CRICUBBOSA-N	484.574	3.385	0	1	JGAF	
Cc1cccc2c([C@H]3c4cc(O)ccc4C[C@@H](C(=O)O)N3C(=O)[C@@H](N)Cc3ccccc3)n[nH]c12	963686465	KRVVKZPSDOUNHF-WRALFONMSA-N	470.529	3.074	0	1	JGAF	
Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)N=c4cc[nH]cc4C)CC3)s2)nc1	1857582102	CKJUFGPGZORPDY-UHFFFAOYSA-N	489.609	3.020	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@]2(C)CC[C@](O)(C(C)C)[C@@H]12	2356498269	PJIWESAKWGDUTH-CLQVAKIRSA-N	452.588	3.061	0	1	JGAF	
CO[C@@H]1C[C@]2(CC[C@]3(O2)[C@](C)(OC(C)=O)C(=O)C[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]23C)CO1	2356531749	LKSFITIHGZYUMQ-RVBXRQSMSA-N	466.571	3.336	0	1	JGAF	
O=CN1CCCCN(C(=O)C=Cc2ccccc2)CCCNC(=O)C[C@H](c2ccccc2)NCCC1	2356607715	OCTHTGRJHFAFKN-HHHXNRCGSA-N	490.648	3.398	0	1	JGAF	
C[C@H](CC[C@@H]1OC[C@H]1CO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356850631	PRQADQZRIHRYCH-MNOQUUGKSA-N	450.660	3.371	0	1	JGAF	
O=C([C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCN(c2ccccc2F)CC1	9153356	SGZSUARORJIAKV-LJQANCHMSA-N	477.588	3.257	0	3	JGAF	
CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N[C@@H](CC(=O)O)c1cccc(Br)c1)C(=O)C2	3329654	OCTVJPVMQRBIAV-RFUYNDQBSA-N	458.374	3.280	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NC[C@H](O)CC	4151937	XSAUTVDIQSVJHY-PDXHDDNESA-N	472.538	3.090	0	1	JGAF	
COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1	13443049	QWSOWYLXLVTODQ-WAIKUNEKSA-N	473.529	3.486	0	1	JGAF	
NC[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1c1ccc(N)cc1	27408442	ZKOOMWAPKIUFOR-SUMWQHHRSA-N	454.477	3.074	0	1	JGAF	
CCC(=O)O[C@]1(C(=O)COC(C)=O)[C@H](C)C[C@@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	27438806	UMMFIDYHUZGUGE-BNCGQMCCSA-N	470.562	3.111	0	1	JGAF	
COC(=O)C1=CC(/C(=C\CCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)OC)c2)=C[C@@H](C)[C@H]1OC	28711653	YPGRXCMRZNROLB-NRUYYIAVSA-N	496.564	3.020	0	1	JGAF	
Cc1cc2ncc(=O)n(CC(=O)N3CCC[C@@H](c4ccccc4)[C@H]3CN3CCOCC3)c2cc1C	29044822	HOXGYLKYFIXRJK-JYFHCDHNSA-N	474.605	3.120	0	1	JGAF	
CC#CCOC(=O)/N=c1\[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1	35921601	JYCAOSMEIXIUTK-HHHXNRCGSA-N	466.497	3.406	0	1	JGAF	
C#CCNC(=O)C[C@@H]1c2nc(Nc3cccc(O)c3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43553724	IUQYIMOCTCOGFU-WDOULJOOSA-N	469.607	3.147	0	1	JGAF	biogenic
Cn1cnc2c(NCCCO)nc(-c3cccc(NC(=O)Nc4ccc5c(c4)OCO5)c3)nc21	49036383	YTSGQWMGRIPQHN-UHFFFAOYSA-N	461.482	3.197	0	1	JGAF	
O=C(NC[C@@H](O)c1ccccc1)c1ccc(N2CCC3(CCNc4ccccc4O3)CC2)nn1	71318660	UCCRHQVZBHVRIX-JOCHJYFZSA-N	459.550	3.174	0	1	JGAF	
Cc1c2c(=O)[nH]n(CCN3CCN(C/C=C/c4ccccc4)CC3)c(=O)c2c(C)n1-c1ccccc1	72117169	BWVTZXHMEVIPNS-FMIVXFBMSA-N	483.616	3.428	0	1	JGAF	
COc1cc(C(=C(COC(C)=O)COC(C)=O)c2ccc3c(c2)OCO3)cc(OC)c1OC	72120382	XLPFXIAXJBPDPO-UHFFFAOYSA-N	458.463	3.369	0	1	JGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C(C)C	82236713	UYKNPKAIIUOASR-UNMCSNQZSA-N	493.048	3.156	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)CC1CC1)[C@H](C)CO2	95687852	SJRODTJZHRRMAR-DRSNIGMVSA-N	459.587	3.168	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)CC1CC1	95856935	KNWHWZZZBMJLEL-KYTVRQNUSA-N	479.621	3.430	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccncc1)CC31CCN(C(=O)NC(C)C)CC1	95865880	HMIROQCENSQIOP-JOCHJYFZSA-N	491.592	3.213	0	1	JGAF	
CO[C@@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO	95899020	PETXHQBGDUFNPW-SVMVAKDDSA-N	481.590	3.012	0	1	JGAF	
Cc1ccc(F)c(-c2cccc(C(=O)Cc3cnccc3N3C[C@H](C)[C@@H](O)[C@H](N)C3)n2)c1F	96177656	LAVCDTYEMRFTHV-AKQVGLANSA-N	452.505	3.300	0	1	JGAF	
COc1ccc(NS(=O)(=O)/C=C/c2c(OC)cc(OCCCC(=O)O)cc2OC)cc1O	96908647	BEDQEYSUZHCNPD-CSKARUKUSA-N	467.496	3.074	0	1	JGAF	
O=C(NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2)[C@H]1SCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1	195465706	DJOWGPKXRUOLPI-QPIWUZBESA-N	491.462	3.113	0	1	JGAF	
CN1CCN(CCCOc2cccc(CC(=O)Nc3nc(-c4ccncc4)cs3)c2)CC1	202492786	MISCDRJBXGYJGL-UHFFFAOYSA-N	451.596	3.403	0	1	JGAF	
C[C@H](O)[C@@H](O)c1cnc(N2CCN(C(=O)Nc3nc4cc(F)c(F)cc4s3)C[C@H]2C)c(F)c1	206128454	YLLIZVMKTVYCFN-LIBAHTEVSA-N	481.500	3.265	0	1	JGAF	
CO[C@@H]1CC[C@@]2(c3c(NC(=O)c4nc(-c5ccccc5F)sc4N)cnn3C)CC[C@H]1N2	209925752	JJMAOIUITOWJSJ-VKIFBMEASA-N	456.547	3.273	0	1	JGAF	
O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)cc1F	216246381	XBOSKPNZCUNHSG-FNZWZJOASA-N	478.586	3.094	0	1	JGAF	
CO[C@H]1CC(=O)[C@]23C(=O)N[C@H](Cc4ccccc4)[C@H]2[C@@H](C)C(CO)=C[C@H]3/C=C/C[C@@H](C)C[C@@]1(C)O	238774352	DTQYSDBDFRRYKL-JMBPPLCFSA-N	481.633	3.226	0	1	JGAF	
O=S(=O)(NCCc1ccc(S(=O)(=O)NC(=S)Nc2ccccc2)cc1)c1ccc(F)cc1	299831669	QBFGSSCAOFKJQK-UHFFFAOYSA-N	493.607	3.022	0	1	JGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1	299877859	HZDXLRPJQQJTOV-UCNVEGJOSA-N	493.048	3.012	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)ccc1OC	299877892	IAWAPZSTMMAYPG-INDWIESVSA-N	490.641	3.407	0	1	JGAF	
Cc1c(Br)cc2nc(-c3nc(O)nc(O)c3I)[nH]c2c1C	587182262	NRBOIYYJEUNQNG-UHFFFAOYSA-N	461.057	3.415	0	1	JGAF	
CN(C)CCCNS(=O)(=O)c1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587605176	BJBYEABQUOPKEF-JYFHCDHNSA-N	496.585	3.499	0	1	JGAF	
Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cncnc3[nH]2)cc1	587953969	XLQYDILHENBRAY-OALUTQOASA-N	460.446	3.178	0	1	JGAF	
COc1cccc2cc3c(nc12)[C@]1(CC(=O)NCC12CCN(C(=O)OC(C)(C)C)CC2)NCC3	963045483	GFHVSDUCTDIPJF-SANMLTNESA-N	466.582	3.122	0	1	JGAF	
COc1cccc2c3c(cnc12)CCN[C@@]3(C)c1ccc2c(c1)OCCOCCOCCOCCO2	963051475	DOVSNSFIMRDXAX-NDEPHWFRSA-N	494.588	3.474	0	1	JGAF	
Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)N[C@@]1(c2ccccn2)C[C@H](O)[C@H](O)C1	1772622931	DZGXCYVVEKEJGG-ZJZZYZHZSA-N	464.566	3.138	0	1	JGAF	
COc1ccc(-c2csc(C3=C(O)CN(Cc4ccc(S(N)(=O)=O)cc4)C3=N)n2)cc1OC	1779849750	CKTBIEHLRRJKOL-UHFFFAOYSA-N	486.575	3.237	0	1	JGAF	
Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)[nH]c2cc(C(=N)N)ccc12	1857647703	FVOAURGQNYSTPO-UHFFFAOYSA-N	458.522	3.287	0	1	JGAF	
COc1cc(OC)c2c(c1)O[C@]1(c3ccc(OC)c(O)c3)[C@H](c3ccccc3)C[C@H](O)[C@]21O	2356553839	FFOJTWZTKFHJNE-PZFUZCGMSA-N	450.487	3.442	0	1	JGAF	
CCC(=O)CC[C@H](C=C[C@@H]1[C@H](OC(C)=O)C[C@H](O)[C@@H]1CC=CCCCC(=O)OC)OC(C)=O	2356801092	RIGNIEQLKLSKOL-URYYLNOGSA-N	466.571	3.452	0	1	JGAF	
C[C@H](CCC[C@H](CO)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356865051	WJAIFDIPOPXOPB-VZOHGSGCSA-N	466.659	3.447	0	1	JGAF	
COc1ccccc1NC(=O)c1ccc(NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc1	13135974	CFCPIGGZVOZJPK-UHFFFAOYSA-N	463.490	3.333	0	3	JGAF	
CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NCc2ccco2)C(=O)N1CCC1=CCCCC1	61921885	YBPKSFNMTYJCGI-OAQYLSRUSA-N	469.582	3.158	0	3	JGAF	
COC(=O)[C@@H](NC(=O)O[C@@H]1C(=O)c2ccc(OC)cc2O[C@H]1c1ccc2c(c1)OCO2)C(C)C	8681957	FSFMJRDGKPNZTM-ILWGZMRPSA-N	471.462	3.033	0	1	JGAF	
COc1cc(O)ccc1[C@H](O)[C@@H](Cc1ccc(O)cc1)OC(=O)c1cc(OC)c(O)c(OC)c1	13341119	ISBPEYMYDJMZGH-PKTZIBPZSA-N	470.474	3.331	0	1	JGAF	biogenic,in-vitro
CC(C)c1ncc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C	13740157	AAQMXARWZZCRRO-GOSISDBHSA-N	496.486	3.388	0	1	JGAF	
C[C@@]12C(=O)N(CCN3CCOCC3)CC(=O)N1C[C@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12	26788568	LXOAZBFYBWVYIT-JIPXPUAJSA-N	493.007	3.185	0	1	JGAF	biogenic
COc1ccc(S(=O)(=O)N2CCc3cc(C)c(C(F)(F)F)cc32)cc1N1CCNCC1	27653789	XLCOBLJQIQRIOW-UHFFFAOYSA-N	455.502	3.183	0	1	JGAF	
CC[C@@H]1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1	28640154	FKCDNDBJVOQPJB-HXUWFJFHSA-N	468.985	3.386	0	1	JGAF	in-vivo
Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4ncn(C)c4Cl)cc[nH]c3=O)nc12	29040905	GLISBSFAODYFPL-UHFFFAOYSA-N	467.961	3.105	0	1	JGAF	
C[C@H]1[C@@H](NC(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccco2)C[C@H]2C[C@@H]1C2(C)C	82142006	KEEVKJXSOWXGSP-LHHMMCJZSA-N	451.571	3.239	0	1	JGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CC(C)C	82235941	SDLKZVGRJIHWLI-LADGPHEKSA-N	486.657	3.057	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(CC2CCCCC2)C[C@H]1C	95687778	CLIUBKROLHTDHO-IMWIBFENSA-N	495.686	3.444	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CC1CCOCC1)[C@@H](C)CO2	95690775	WMGIIIYIYFXVGX-JXQFQVJHSA-N	475.630	3.268	0	1	JGAF	
COc1cccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)CC2CCOCC2)O3)c1	95700332	PQVQCZIPTIKTIK-DYLHXGEVSA-N	497.636	3.336	0	1	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(Cl)cc2)O1)NCc1cccc(F)c1	95886497	KQYUNFJNSHJWKC-JLLPCOHGSA-N	476.976	3.295	0	1	JGAF	
O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1ccccc1O	101396413	HJQFVZZYCZJRIA-KCPYNUOSSA-N	460.574	3.498	0	1	JGAF	
Cc1[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(F)cc32)c(C)c1C(=O)N1CCOCC1	103192296	FNJGIERDRYWDSQ-HKWRFOASSA-N	454.546	3.082	0	1	JGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2nc(-c3ccccn3)nc3ccccc23)CC1	205255087	NHHPRDYQOKYIBK-VWLOTQADSA-N	480.572	3.088	0	1	JGAF	in-vitro
C[C@H](O)c1cc(C(=O)NS(=O)(=O)N2CCC2)c(F)cc1OCC12CC3CC(CC(C3)C1)C2	216252083	SPCXWILEHASPRM-NSDYXAQKSA-N	466.575	3.155	0	1	JGAF	
COc1cnc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c(C)n1	221123710	FOWQPYBFNSIGLL-SCLBCKFNSA-N	459.375	3.016	0	1	JGAF	
CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@H]1CCCCNC1=O	299886650	XODADJJVJAXHID-ZLGUVYLKSA-N	474.514	3.122	0	1	JGAF	
NCCCCN(C[C@H]1CN(C(=O)OCc2ccccc2)CCN1)[C@H]1CCCc2cccnc21	473166009	CZHUHYRWCIYDBB-ZEQRLZLVSA-N	451.615	3.111	0	1	JGAF	
CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cccc(C(N)=O)c4[nH]2)cn3C2CC2)CC1	587171665	ADWKOJOBGHIFBQ-UHFFFAOYSA-N	474.540	3.260	0	1	JGAF	
CCOC(=O)[C@@H]1C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@H](C(=O)OCC)CC1=O	587345529	FRXUBSNOBCTOIM-GYZFDLLFSA-N	484.476	3.351	0	1	JGAF	
COC(=O)[C@]1(CC[C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)CN(C(=O)OC(C)(C)C)CCC1=O	587392558	BTQREYPWDVJTMT-LOSJGSFVSA-N	474.554	3.451	0	1	JGAF	
COC(=O)c1nnn(C[C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1C(=O)OC	587517317	KRUGMIFWWSNNKF-SANMLTNESA-N	475.501	3.291	0	1	JGAF	
C[C@H](NS(=O)(=O)c1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1)C(=O)O	587608677	RTWIWGUNYWTKMG-KVGGTASHSA-N	483.498	3.021	0	1	JGAF	
COC(=O)[C@@]1(CC(=O)c2c(C)nn(C)c2C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587753576	BFMVVMYVMGXULB-FVINQWEUSA-N	452.324	3.114	0	1	JGAF	
COc1ccc(N2N=C(C(=O)O)[C@]3(CC2=O)N[C@@H](C)Cc2cc(Br)c(F)cc23)cc1	587767705	JELYKIJRZMEMBL-WIUDPPPLSA-N	476.302	3.204	0	1	JGAF	
COc1cc2c(cc1OC)[C@]1(C3=C(C(C)(C)C)NN(C(N)=O)[C@]3(O)c3ccccc31)N(C)[C@@H](C)C2	962570069	MZEVYSHZIWNRHN-MVVDSVGXSA-N	478.593	3.182	0	1	JGAF	
Cc1ccc([C@]2(c3cncn3C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cn1	963151534	SZQIMDCRXYKMHH-AOMKIAJQSA-N	455.540	3.118	0	1	JGAF	
COC(=O)C(C[C@@]1(C)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C)C(=O)OC	963856282	WMDGZAQZBDMKDM-GYCJOSAFSA-N	463.527	3.199	0	1	JGAF	
O=C(NC[C@H]1CN(c2ccc(N3CC4(COC4)C3)c(F)c2)C(=O)O1)c1cccc(C(F)(F)F)c1	1772585674	JJIFWUQJOLPGDO-KRWDZBQOSA-N	479.430	3.436	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1ccnc(C(F)(F)F)n1	1857547009	GNPOAYNUTFZVSN-UHFFFAOYSA-N	483.454	3.320	0	1	JGAF	
CCn1c(=O)cc(N2CCOCC2)c2cc(-n3c(-c4ccccc4)cn(CCN(C)C)c3=O)ccc21	1857556822	CBBYMNLJKQZRAS-UHFFFAOYSA-N	487.604	3.039	0	1	JGAF	
CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCN([C@H](C)CN1CCOCC1)C2	1857587691	TWBKQBNBHMVXIA-CQSZACIVSA-N	457.625	3.457	0	1	JGAF	
CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(N(C)C)c2)c1	1857594477	YYLUJTFNSKYVDH-JOCHJYFZSA-N	454.571	3.267	0	1	JGAF	
Cc1c(C(=O)N2CC[C@@]3(CCCN3Cc3ccccc3)C2)cnn1-c1nc(O)c2c(n1)CCC2	1857617463	GZSQJQHTWOREKO-SANMLTNESA-N	458.566	3.046	0	1	JGAF	
CCCCS(=O)(=O)Nc1cc(-c2ccc3c(c2)N(CCCn2ccnc2)C(=O)CO3)cnc1OC	1857651217	XTWJMLNRJBSULA-UHFFFAOYSA-N	499.593	3.311	0	1	JGAF	
CN1C[C@@H](NC(=O)Nc2ccccc2)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O	2356299049	SZACCCVOPFRNBN-UWJYYQICSA-N	458.509	3.420	0	1	JGAF	
CC[C@H](C)C[C@H](C)C=C(C)[C@@H]1O[C@H](c2c(O)c([C@@H]3C[C@H](O)[C@@H](O)[C@@H]3O)cn(C)c2=O)CC=C1C	2356698612	FKSBRAYYHPBCEM-DAONUMCISA-N	475.626	3.456	0	1	JGAF	
O=C(NC1CCCCC1)[C@H](c1ccncc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnsn1	8680811	BGSVSADZEMUBIT-QFIPXVFZSA-N	479.562	3.494	0	3	JGAF	
Cc1cccc(NC(=S)NC[C@]23C=C[C@H](O2)[C@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c1	8682571	NATUCWNZFXNFMR-LVBDUCALSA-N	453.951	3.448	0	1	JGAF	
COc1ccccc1N1C(=O)[C@H]2[C@H](c3ccc(F)cc3)N[C@@](Cc3ccccc3)(C(=O)O)[C@@H]2C1=O	9598128	UJLNTOMQKVXDSD-GRSOWLQASA-N	474.488	3.351	0	1	JGAF	
NC(=O)[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2cc4c(cc2Cl)OCO4)CCO3)C1	11872015	PVNAGCABKCIXEX-QGZVFWFLSA-N	457.958	3.161	0	1	JGAF	
COC(=O)NC(=O)C[C@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21	13601311	XRFPLHDCQNIGDZ-OAHLLOKOSA-N	463.259	3.127	0	1	JGAF	
COc1cc(CCN2C=CC=C3C2=Nc2ccccc2S(=O)(=O)N3C)cc(OC)c1OC	28639007	ACMRZCMFLBFLNM-UHFFFAOYSA-N	455.536	3.332	0	1	JGAF	
COC(=O)c1ccc([C@@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C[C@H]2N)cc1	34176606	HBBAOZAAZGNXAA-QFBILLFUSA-N	483.471	3.031	0	1	JGAF	
COc1cc(N[C@H](C)CCCN2C(=O)CN(C(=O)[C@@H](N)CCSC)C2(C)C)c2ncccc2c1	40421496	FKPNICCVGFGENE-XLIONFOSSA-N	487.670	3.311	0	1	JGAF	
OC[C@@]1(CCc2ccccc2)C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H](O5)[C@@H]1O	40632546	AJXMTKLZLXSIHZ-ZFHMGVMGSA-N	461.602	3.424	0	1	JGAF	
CCCCOCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)CNC(=O)OCc1ccccc1	82198799	NFCZCZOTTDRGBN-DHIUTWEWSA-N	491.629	3.022	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)c1cccnc1	95726000	LYKFDIUJRNHLAT-GLDPYIMESA-N	499.633	3.190	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1F)CC31CN(C(=O)C2CCOCC2)C1	95793771	ZCPJFEKAJBIDRO-DEOSSOPVSA-N	493.579	3.371	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1F)CC31CCN(S(C)(=O)=O)CC1	95793829	SHWWIPFIIYYIHM-JOCHJYFZSA-N	487.597	3.158	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1nccs1)C[C@H](C)[C@H](OC)CN(C)C2=O	95868183	AIGQWRJTRGZNLS-XGHQBKJUSA-N	474.627	3.498	0	1	JGAF	
Cc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3CCCCN(S(=O)(=O)c4cn(C)cn4)C[C@@H]23)cc1	95873989	MFVMDSUYWSTWQR-GNKBHMEESA-N	480.634	3.009	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccc(Cl)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21	95893210	SDVZNQMNQVCLRJ-KPFFTGBYSA-N	458.898	3.448	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1	95899314	ZVXDGCNXWXNHJN-HJBWUJCXSA-N	457.571	3.052	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)Cc2ccccc2OC)C1	104543371	MVIYZLJAZAZJCD-DHIUTWEWSA-N	484.593	3.358	0	1	JGAF	
CN[C@@H]1CCc2ccc(OCCNS(=O)(=O)c3cn(C)cn3)cc2[C@H]1Cc1ccccc1Cl	143250131	IZQIHHSTTNUPGR-FYYLOGMGSA-N	489.041	3.291	0	1	JGAF	
O=C(N[C@@H]1CCCN(Cc2c(F)cccc2F)C1)N1CCc2[nH]nc(-c3ccncc3)c2C1	145943352	YQQDMDFVQGHEIJ-QGZVFWFLSA-N	452.509	3.482	0	1	JGAF	
COc1cc(C)ccc1Oc1ccc(NC(=O)C[C@@H]2C(=O)N[C@@H](c3ccccn3)N[C@@H]2C)cn1	207507430	XHHZAEOEMFYEHG-YLNUKYHNSA-N	461.522	3.337	0	1	JGAF	
C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1C[C@@H](OC(=O)CCC(=O)O)[C@@H]2OC(=O)CCC(=O)O	238758855	VBRVDDFOBZNCPF-KXZDIMOISA-N	488.533	3.411	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc4ncccc4c3[nH]2)C(C)C)cc1	586939481	UTDSCBSGWRDPFU-NRFANRHFSA-N	451.552	3.423	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccc(OCC(=O)NC(C)C)c(OC)c3)[nH]c2c1	587218307	IMVOBDCHROYGCW-UHFFFAOYSA-N	474.583	3.172	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CNC(=O)CCC(=O)O)(c2ccccc2F)N1	587727260	NDKKIMMRMHETGN-GTJPDFRWSA-N	467.310	3.486	0	1	JGAF	
Cc1cc(C(=O)N[C@H]2CCC[C@@H](C(=O)N(C)Cc3cccnc3)CC(=O)N(C)C2)c(C(F)(F)F)o1	2356299112	XMXHJACDRVWJLF-MSOLQXFVSA-N	494.514	3.407	0	1	JGAF	
C[C@@H]1CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6C(=O)CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]12C(=O)N4	2356328208	QHKDAOMEFDLNBK-YYZJGPHUSA-N	463.578	3.019	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@]2(C)CC[C@](O)(C(C)C)[C@H]12	2356498271	PJIWESAKWGDUTH-NPHGXSHASA-N	452.588	3.061	0	1	JGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2ccco2)C1	791779	ZNADSJIHNOAYER-VJBWXMMDSA-N	481.593	3.114	0	1	JGAF	
CCCCn1c(=O)c2nn(S(=O)(=O)c3cccc(C(F)(F)F)c3)cc2n(CCCC)c1=O	13473879	RYKJMOCLANKWBX-UHFFFAOYSA-N	472.489	3.216	0	1	JGAF	
COc1ccccc1N1CCN(CCc2nn3c(=O)c4c(C)c(C)sc4nc3s2)CC1	13761041	LLKHQZSBKILTLO-UHFFFAOYSA-N	455.609	3.356	0	1	JGAF	
CCNC(=O)Oc1c(OC)cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc1OC	27091772	STOPDBQJGDNETE-DLPLYFIVSA-N	455.463	3.018	0	1	JGAF	
CCc1c(C(=O)C(N)=O)c2c(OCn3ncnn3)cccn2c1Cc1ccccc1-c1ccccc1	27191393	KMFNFWMXMRMZCO-UHFFFAOYSA-N	480.528	3.451	0	1	JGAF	
C=CC(=O)O[C@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]2C(=O)OC[C@@H]21)OCO3	28263355	QIYVADSQYOZVJU-UXVKIGTPSA-N	468.458	3.146	0	1	JGAF	
COC(=O)/N=c1\[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cc(N)cc(Cl)c3)cc2[nH]1	35974195	XPSYGUCHJYBCCD-HSZRJFAPSA-N	463.881	3.253	0	1	JGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)[C@](C)(O)C2	40864362	BJEXRFVKMXYHRG-YSGRDPCXSA-N	461.550	3.130	0	1	JGAF	
COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccc(C(F)(F)F)c3F)cc2N)cc1	45261552	TVJJKHJSZNPQEI-UHFFFAOYSA-N	459.377	3.088	0	1	JGAF	
CCOc1cc(Cl)c(Cc2ncc(-c3ccsc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	71295879	ZDOZXPIZMOYVBV-OSKXVONFSA-N	498.022	3.029	0	1	JGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C	82236415	UUTVZUIGVIGCSA-PNTFMKQHSA-N	494.636	3.122	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)CCN(C)C	95678802	IEBNCDQMHLDDBS-UZINWLIJSA-N	481.637	3.122	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(Cc2ccccc2)C[C@@H]1C	95688141	WJBWAEMDDWABOV-XLNZFTOWSA-N	489.638	3.064	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@H]1CN(C)C(=O)c1ccccc1F	95700033	LHLJVCCDNSVZMD-RHGYRFJNSA-N	492.551	3.275	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccccn1	95714183	FRNUUBVOTSLYJL-KHCICDEESA-N	499.633	3.190	0	1	JGAF	
Cc1ncccc1Oc1ncnc(O[C@H]2C[C@@H]3CC(F)(F)[C@@H](C2)N3S(=O)(=O)C2CC2)c1C	101417679	WODKVVOVQOIBPY-RVKKMQEKSA-N	466.510	3.392	0	1	JGAF	
OC[C@@H](O)CN1[C@H](CCc2ccc3c(c2)OCO3)CCC[C@@H]1CCc1ccc2c(c1)OCO2	103301434	ILCQDIPFHILGEL-BDTNDASRSA-N	455.551	3.286	0	1	JGAF	
CC(C)C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1	104584716	OBPVDQBXEWUCQY-FIXSFTCYSA-N	482.625	3.097	0	1	JGAF	
CC[C@H](C(=O)NC1[C@@H]2CC3C[C@@H]1CC(C(=O)O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	113355857	VUJKPYBHOITRIE-MWAPTKBSSA-N	494.558	3.397	0	1	JGAF	
CCn1cccc([C@H]2COC(=O)N2c2ccn3ncc(-c4ccc(-c5nc[nH]n5)c(F)c4)c3n2)c1=O	116185740	JHVINVUSGMDWTL-LJQANCHMSA-N	486.467	3.200	0	1	JGAF	
CC[C@H]1O[C@]2(C)[C@@H](O)[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)O[C@]1(C)[C@@H]2OC(C)=O	145305345	QXCOFYWOWZJFEA-OBLYOQMTSA-N	460.523	3.100	0	1	JGAF	
O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCN1CC=C(c2c[nH]c3ccccc23)CC1	169352869	MVDIHPTYPOOXGQ-CQOQZXRMSA-N	467.639	3.099	0	1	JGAF	
CNC(=O)COc1ccccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1	169695191	MMORPGLUHGAUGV-PKTZIBPZSA-N	489.528	3.355	0	1	JGAF	
Cn1cc(-c2cc3c(-c4ccc(Br)c(N5CCC[C@@H](O)C5)n4)n[nH]c3cn2)cn1	205244890	FPAAQGFYCYLQTR-CYBMUJFWSA-N	454.332	3.144	0	1	JGAF	
NC(=O)c1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCO)CNC3=O)cc1	207203807	ZBDQLRFROCVCJP-INIZCTEOSA-N	459.424	3.487	0	1	JGAF	
CC(C)[C@H](O)[C@H](O)C[C@@H](C)[C@H]1[C@@H](O)C[C@@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255202694	CMQFLGLLNCCPHC-RAZDEUGDSA-N	452.676	3.352	0	1	JGAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OCC(=O)N2CCOCC2)cc1	587598191	XCCYAIKLAZUKET-BVAGGSTKSA-N	461.470	3.333	0	1	JGAF	
Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3c(N)ccnc3[nH]2)cc1	587953979	XUOUDWOUFZBGDX-PMACEKPBSA-N	474.473	3.365	0	1	JGAF	
Cn1cc(S(=O)(=O)N2C[C@@H](c3ccc(F)cc3)C(c3cccc(C(F)(F)F)c3)=N2)nn1	653817122	FEVWBZZOPAOPET-INIZCTEOSA-N	453.421	3.165	0	1	JGAF	
CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)N3CC(F)(F)C3)c2cn1)c1ccc(F)cc1	1772583248	ZKFZMLMYPGKCDT-INIZCTEOSA-N	477.447	3.214	0	1	JGAF	
CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cc(OC)ccc2OC)c1	1857590829	PYFYRRXMSMXLIT-HXUWFJFHSA-N	471.554	3.218	0	1	JGAF	
COc1cccc(-n2nc(C(=O)NCCCCCC(=O)O)nc2-c2cc(OC)c(OC)c(OC)c2)c1	1857633378	BZWZQRFDXHRRPZ-UHFFFAOYSA-N	498.536	3.344	0	1	JGAF	
COc1ccc(C(=O)O[C@@H]2CN3Cc4c(cc5c(c4OC)OCO5)[C@@]24C=C[C@H](OC)C[C@H]34)cc1OC	1911579565	PFTOYFDBOIWBKQ-GDWQBCHKSA-N	495.528	3.077	0	1	JGAF	
OC[C@H]1[C@H](Cc2ccnc(-c3cccnc3)n2)[C@H](NCc2ccccc2C(F)(F)F)C[C@H]1O	2356286967	BHKNFEDCEFGIJU-SEIRJHJZSA-N	458.484	3.248	0	1	JGAF	
COCC(=O)N[C@@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@@]21CCC(=O)NCc1ccc(OC)cc1	2356838229	LRIFJLLYKNKTKA-PJTSNVSCSA-N	460.615	3.190	0	1	JGAF	
O=C(N[C@H]1CCCc2ccccc21)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	4099799	UZCKANAIKJBBSV-SFHVURJKSA-N	456.593	3.286	0	3	JGAF	
CC1CCN(CCCNC(=O)[C@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1	9153018	HHRUSQQWZFDJNA-FQEVSTJZSA-N	453.635	3.007	0	3	JGAF	
CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C	13657147	SSHNKPRVARSJGK-INIZCTEOSA-N	495.621	3.027	0	3	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc2ncc(Br)cc2C1=O	61922036	WYZAJQOJJPDCBL-VCBZYWHSSA-N	482.419	3.103	0	3	JGAF	
CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1	4153706	FWFSXIUVMIRCSL-DNVKUUNQSA-N	465.550	3.313	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)N[C@@H]1CCCCNC1=O	4154505	HABIBLHSGPJMRG-WNOPAQSVSA-N	465.550	3.361	0	1	JGAF	
Cc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@H]2S1	9860675	JEBFDLNPIHOASR-ZLGUVYLKSA-N	457.621	3.426	0	1	JGAF	
COc1cc2c(cc1OC)-c1c(oc3c4c(cc(O)c3c1=O)OC(C)(C)[C@H](O)[C@H]4OC)CO2	13436952	WEGGPFLVYOINNT-XZOQPEGZSA-N	456.447	3.295	0	1	JGAF	biogenic
COc1cc2[nH]c3c(c(=O)c2cc1OC)CC[C@@H](CNCCOc1c(OC)cccc1OC)C3	27550060	VPMYQPYOAXNVFL-MRXNPFEDSA-N	468.550	3.336	0	1	JGAF	
COC(=O)/N=c1/[nH]c2ccc([C@]3(O)c4ccccc4C(=O)N3c3cc(F)ccc3F)cc2[nH]1	35879882	VGXRUPDSKDXIGV-QHCPKHFHSA-N	450.401	3.295	0	1	JGAF	
Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@@H]3CCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	36480240	YCPPWBXGHRHAGM-JTHBVZDNSA-N	469.563	3.417	0	1	JGAF	
O[C@@H]1[C@@H](CSc2nc3ccccc3s2)O[C@H](n2cnc3c(NC4CCCC4)ncnc32)[C@@H]1O	49014908	LHGKEEYAUGNBDL-UTQVJTIVSA-N	484.607	3.202	0	1	JGAF	
CC1(C)C(=O)NC(=O)N1C[C@H](COc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)NC=O	66128803	DGGGSYAMHTUXLM-MRXNPFEDSA-N	465.428	3.076	0	1	JGAF	
COc1cc(-c2nc3c(NCCc4ccccc4F)ncnc3n2CCNC(C)=O)ccc1O	82180614	MRQJTWQWDVPRQX-UHFFFAOYSA-N	464.501	3.137	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCOc2ccccc2)N(C(=O)c2cccnc2SC)C1	82199508	RHIUMPGTXPGDSZ-TZIWHRDSSA-N	457.596	3.399	0	1	JGAF	
O=S(=O)(N[C@@H]1CC[C@@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@H]1CO)c1ccc(Cl)cc1	95675461	CDLJASURWSOPPJ-DWLFOUALSA-N	494.976	3.015	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95687738	VARUUMNPJRNSED-WYEJZRMESA-N	481.593	3.220	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1ccncc1)[C@@H](C)CO2	95691932	PWNDPCFAFIGLCA-JXQFQVJHSA-N	496.608	3.467	0	1	JGAF	
Cc1cccc(S(=O)(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3Cc2ccc3c(c2)OCO3)c1	95894145	BFSCVXFVOQOHDD-JCYRPKCISA-N	478.570	3.262	0	1	JGAF	
COC(=O)c1sc(N2C(=O)C(=O)[C@@H](C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccco2)nc1C	100283141	WFMFIQIRIFFITB-IAGOWNOFSA-N	468.487	3.304	0	1	JGAF	
CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/C(=O)OCC/C(C)=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1	101886394	GXCGYHWSYNQVHU-ACFLEPKXSA-N	484.545	3.120	0	1	JGAF	
C[C@@H]1OC[C@](c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)(C(F)F)N=C1N	113658243	SJRMJSRRAFSJFY-YYSFKGJASA-N	457.250	3.472	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1C[C@@H](N)[C@@H](F)CCO1	205642509	HSTABKBTSDIQRU-BHYNMZESSA-N	466.489	3.173	0	1	JGAF	
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCCC2)CN1	219029570	RYOZYVRMRIRMSY-AUSIDOKSSA-N	497.634	3.333	0	1	JGAF	
N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(-n5cnnn5)cc4[nH]2)cn3C2CC2)C1	587172598	JUUHTOSKHOJNAV-HNNXBMFYSA-N	499.554	3.312	0	1	JGAF	
Nc1nccc2nc(-c3ccc(I)c(I)c3)[nH]c12	587178952	PERDSVKVPHRFOV-UHFFFAOYSA-N	462.032	3.416	0	1	JGAF	
CCOC(=O)c1cc(Br)c2[nH]c(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)nc2c1	587204371	XHBRZVPIYHCIAD-MRXNPFEDSA-N	490.310	3.424	0	1	JGAF	
NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCSCC3)cc2-c2ccc(Cl)cc2)cc1	1857600528	KGDLHJBGMSPNDF-UHFFFAOYSA-N	462.984	3.029	0	1	JGAF	
COC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](c2nnnn2C2CCCCC2)N2CCN(C)CC2)n1	1857601570	OVDOOHPHZOZENX-DEOSSOPVSA-N	488.596	3.331	0	1	JGAF	
CC(C)[C@H](O)CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356533789	SOWQHVUKEGVMMG-ZPROMTQTSA-N	452.676	3.496	0	1	JGAF	
COc1ccc(CN2C(=O)c3ccccc3[C@H]2c2nnnn2-c2ccc3c(c2)OCCO3)cc1	95605724	BZVCWNXOIQQIPD-QHCPKHFHSA-N	455.474	3.188	0	3	JGAF	
CC/C=C/C/C=C/C/C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	4556800	RWLDHKGRPLNPBN-VEWNBAGBSA-N	494.654	3.203	0	1	JGAF	
COc1ccccc1N1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2N)CC1	13761033	ZDQFLGSBTLYBIX-UHFFFAOYSA-N	459.641	3.102	0	1	JGAF	
COC(=O)[C@@H]1[C@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1	14687531	VFTGDXPPYSWBSO-CGACGQNGSA-N	492.524	3.135	0	1	JGAF	
COc1cc2c(cc1OC)CN(C(=O)CCN1CCC[C@H](Oc3ccc4c(c3)OCO4)C1)CC2	26829572	MODBUKOBPMZQSG-NRFANRHFSA-N	468.550	3.251	0	1	JGAF	
C[C@@H]1[C@@H](N(C)C(=O)N(C)c2ccc(I)cc2)C(=O)N(c2ccccc2)N1C	40565629	FDOSFXRABIYUOG-RDTXWAMCSA-N	478.334	3.430	0	1	JGAF	
CCS[C@@H]1[C@H](SCC)[C@@H](Cn2cc(-c3cccs3)nn2)O[C@H]1n1cc(C)c(=O)[nH]c1=O	53243238	WMXKLHOHROJUJK-KLICCBINSA-N	479.653	3.006	0	1	JGAF	
N[C@@H](Cc1ccccc1)C(=O)C[C@@H](COC(=O)c1ccccc1)C(=O)N[C@H](C(=O)O)C1CCCCC1	72121387	NBFDRUNUJZNXIU-LSQMVHIFSA-N	494.588	3.139	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCCSC)N(C(=O)Cc3ccccc3OC)C2)c1	82220908	ANHRKDNXVPPTDQ-DHIUTWEWSA-N	486.634	3.302	0	1	JGAF	
CS(=O)(=O)c1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@@H]3C[C@@H]3c3ccccc3)CC1)O2	84671859	WHHQPBQWWSSETM-UYAOXDASSA-N	454.548	3.156	0	1	JGAF	
COC1=C(CO)C(=O)O/C1=C1/OC2=CCCN3[C@H]([C@@H](O)CC4CCCC4)CCC[C@H]3[C@H]2[C@@H]1C	85532545	IAGPHBPJFSQKLZ-LJAMIQPRSA-N	459.583	3.382	0	1	JGAF	biogenic,in-vitro
Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2cccc(C(=O)O)c21	95560492	NCTRIBPMGFKARW-OAHLLOKOSA-N	465.941	3.216	0	1	JGAF	
COC(=O)c1ccc(CN2CC(=O)N3[C@@H](CO)[C@H](c4ccc(-c5ccccc5)cc4)[C@@H]3C2)cc1	95664258	XPHHFVOQQNOKTM-OHSXHVKISA-N	456.542	3.311	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@H](C)N(C)C[C@H]1C	95687464	KCDFBMJFIMZSPM-WIEQDCTASA-N	473.574	3.371	0	1	JGAF	
C[C@H]1CCN2C[C@]34C[C@@]5(C(=O)Nc6c7c(cc(O)c65)OC(C)(C)C=CO7)C(C)(C)[C@@H]3C[C@]12C(=O)N4C	140131708	RLPOLRXLEOHOIK-QPSLRDMESA-N	493.604	3.387	0	1	JGAF	
CC(=O)N(C)[C@@H]1CCN(c2ncnc3c2c(-c2cnn(C)c2-c2ccc(C4CC4)cc2)nn3C)C1	169706095	BERSQAVYKSTIII-HXUWFJFHSA-N	470.581	3.365	0	1	JGAF	
CCN[C@H]1CCc2ccc(CNS(=O)(=O)c3cnn(C)c3)cc2[C@H]1Cc1cccc(F)c1	199978617	AUAICHGVXPZBBZ-RPWUZVMVSA-N	456.587	3.288	0	1	JGAF	
COc1cc2c(cc1OC(C)=O)C(=O)[C@@H]1Cc3cc(OC)c(OC(C)=O)cc3[C@H]2[C@H]1COC(C)=O	238780048	MPLRAUGZQHWRFR-KNOQFWTLSA-N	482.485	3.234	0	1	JGAF	
CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)ncc21	299867629	QKLJSGJGYNGBER-UHFFFAOYSA-N	470.455	3.387	0	1	JGAF	
CN(Cc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)S(=O)(=O)c1cccnc1	586928435	BDKPYOHJFXDIJH-UHFFFAOYSA-N	465.251	3.440	0	1	JGAF	
CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5c(N)ncnc5[nH]4)c3c2)cc1	586953920	SJNGHYIZBHLPER-UHFFFAOYSA-N	477.506	3.055	0	1	JGAF	
Cn1nc(C(=O)O)c(I)c1-c1nc2c(Br)c(F)ccc2[nH]1	587180117	MSHXYNKQFOGGCY-UHFFFAOYSA-N	465.020	3.168	0	1	JGAF	
Cn1nc(C(=O)O)c(I)c1-c1nc2c(F)c(Br)ccc2[nH]1	587180142	NKCWSVKTUYFORO-UHFFFAOYSA-N	465.020	3.168	0	1	JGAF	
Cc1ncc(COP(=O)(O)O)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1O	587608420	QKQFINBXXGCOPI-UWJYYQICSA-N	459.347	3.113	0	1	JGAF	
COc1cc(-c2nnc(SCC(=O)c3ccc(Br)cc3)n2N)cc(OC)c1OC	653859599	QIXJBJXNFZJUBR-UHFFFAOYSA-N	479.356	3.422	0	1	JGAF	
O=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1c(-n2nccn2)ccc(F)c1F	1772582895	YKYSEUFMSFPOET-RYUDHWBXSA-N	453.375	3.117	0	1	JGAF	
O=S1(=O)CCC(CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1	1772656562	IRQCHFVTFWRVCS-UHFFFAOYSA-N	467.997	3.363	0	1	JGAF	
C[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1	768376	DYTVYVQUWZZJCP-WNOPAQSVSA-N	475.545	3.171	0	1	JGAF	
COCc1cn([C@@H]2CO[C@@H]3[C@@H](OC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@H]32)nn1	25418167	ZIWQEEYVKCFCTJ-CLAROIROSA-N	452.467	3.173	0	1	JGAF	biogenic
NN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4cccc(Cl)c4)CC3)c(F)c2)C(=O)O1	28345469	OAVSLTDSJNPCEA-SFHVURJKSA-N	463.966	3.264	0	1	JGAF	
CNCCNCc1ccccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1	28959751	DSMVKRSZKKNVTJ-IZZNHLLZSA-N	498.115	3.422	0	1	JGAF	
COc1cccc(Cc2cc(C)nn(CCNC(=O)c3ccc(Br)cc3)c2=O)c1	43080402	HPVQHCKPXSGPEQ-UHFFFAOYSA-N	456.340	3.344	0	1	JGAF	
COc1cc(N[C@@H](C)CCCN2C(=O)CN(C(=O)[C@H](N)C(C)C)C2(C)C)c2ncccc2c1	45291816	UQOAMODFDVLFRG-HTAPYJJXSA-N	455.603	3.214	0	1	JGAF	
O=C(NC(=S)Nc1ccccc1O)c1cccc(C(=O)NC(=S)Nc2ccccc2O)c1	66074609	LLLLBRWFWAAYKG-UHFFFAOYSA-N	466.544	3.351	0	1	JGAF	
COc1cc2nc(NCCCNC(=O)c3ccc(OC(C)C)cc3)nc(NC[C@@H](C)O)c2cc1OC	82118764	MYZLATBNIIISQP-QGZVFWFLSA-N	497.596	3.459	0	1	JGAF	
COc1cc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2CCNC(C)=O)ccc1O	82181453	KFAYEAMCQIQPEK-UHFFFAOYSA-N	450.474	3.095	0	1	JGAF	
O=C(Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccco1)CC3)NCc1ccco1	82196414	FNSPKNIDVOSULI-UHFFFAOYSA-N	497.511	3.093	0	1	JGAF	
CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C(C)C	82236500	MHPFZJYGZATDQR-JWQCQUIFSA-N	494.636	3.122	0	1	JGAF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=Cc5c(cnn5-c5ccccc5)C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	84617437	SINJKCDQGBIVLB-LQHZEQFVSA-N	462.590	3.318	0	1	JGAF	
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(CCNC(C)=O)c(-c3ccc(C(F)(F)F)cc3)c2)OC1(C)C	95579522	HDUVLBDYAALXGE-WBADGQHESA-N	497.510	3.302	0	1	JGAF	
COc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN[C@@H](C)CO2	95691148	DUFFUDYVDPDMOF-SAHWJRBASA-N	470.570	3.433	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@H]1CN(C)C	95860965	RKKXJKOURJKNHL-WCJKSRRJSA-N	458.534	3.251	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C)O3)cc1	95862319	RFICUQLTBWEIAN-QZMQVMSPSA-N	470.570	3.121	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)[C@@H]1CCCN1C	95872914	PIMBJQHAALXIRA-UXUXNBJMSA-N	493.648	3.264	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@H]21	95893127	OPKRVFTXMKZUJR-KJXAQDMKSA-N	484.597	3.048	0	1	JGAF	
CCc1nn(Cc2cccc(CN3CCNCC3)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12	117893745	KYKZEZAPVYZWFT-UHFFFAOYSA-N	494.603	3.347	0	1	JGAF	
Cc1ccc([C@H]2c3sc(O)nc3S[C@@H]3[C@@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N([C@@H](C)C(=O)O)C(=O)[C@@H]23)cc1	169302105	PNJWLTBJBFDYNO-IGKQPNCXSA-N	470.572	3.104	0	1	JGAF	
O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)cc1C[C@@H](O)CO	213390031	NBZFIESBMJFTOQ-OAHLLOKOSA-N	481.983	3.024	0	1	JGAF	
N#Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)cc3)cn2CCN2CCCC2)CC1	219747265	RBBGFPFJXKWNLT-UHFFFAOYSA-N	460.561	3.413	0	1	JGAF	
CN1CCCN2CCCCN(CCCN(C)[C@H](Cc3ccccc3)C2=O)C(=O)[C@@H]1Cc1ccccc1	238733341	IYQSDWNYZAHFOV-HNRBIFIRSA-N	490.692	3.317	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NC[C@H](O)CC	299886736	XSAUTVDIQSVJHY-RBQRDFNRSA-N	472.538	3.090	0	1	JGAF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(C(=O)O)cc5[nH]4)nc3n2)cn1	587131211	XCYRDFNGWGGAPX-UHFFFAOYSA-N	452.425	3.305	0	1	JGAF	
CC(C)(C)OC(=O)N1CC2(CNC(=O)C[C@@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)C1	587341305	WASCKXVEMLGASV-LVXARBLLSA-N	482.508	3.386	0	1	JGAF	
COc1ccc2c(c1OC)[C@](C)([C@H](CN1C(=O)c3ccccc3C1=O)C(C)=O)N(C)[C@@H](C)C2	962625175	LQEVWTUWRSLMGH-CULFLVMASA-N	450.535	3.297	0	1	JGAF	
CCc1ccc(Cc2cc([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c3c(c2Cl)C[C@@H](C)S3)cc1	1772653416	ZQHKBHLGJODSHP-ZUCJAWKJSA-N	465.011	3.045	0	1	JGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)O)c(O)c2)c1)[C@@H](CC)N(O)C=O	1857585933	NKHDYQAFAVALTJ-IFMALSPDSA-N	499.564	3.384	0	1	JGAF	
COc1cc2nc(C)[nH]c(=N[C@H](C)c3cccc(S(C)(=O)=O)c3)c2cc1O[C@H]1CCOC1	1857594046	GRRFTJKZNQOIJB-PBHICJAKSA-N	457.552	3.113	0	1	JGAF	
CO[C@@H]1c2c(n(O)c3c4c(ccc23)OC(C)(C)C=C4)C(C)(C)[C@H]2C[C@@]34CCCN3C(=O)[C@@]12NC4=O	2356517518	MLDRFVIRZQYMDK-GUXWDLTFSA-N	477.561	3.291	0	1	JGAF	
O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CSc2ccccc2)on1)N1CCN(C2=CC=C[CH]N2)CC1	2356857220	STANFHMVJJACHW-VXKWHMMOSA-N	492.669	3.432	0	1	JGAF	
O=C1c2c(-c3ccc(Br)cc3)noc2CCN1Cc1cn(Cc2cccnc2)nn1	95600018	IALIOEANTLKQBE-UHFFFAOYSA-N	465.311	3.337	0	3	JGAF	
CC(C)CCC(=O)NC(=O)[C@@H](C)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C	26655553	VKAKSXYCBOQLAB-FBHSLPMESA-N	483.694	3.170	0	1	JGAF	
COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCC(=O)O)c1Br	29207303	FHPRDCVSJAUVBH-UHFFFAOYSA-N	453.337	3.417	0	1	JGAF	
C[C@H]1CN(Cc2ccn(-c3cccnc3N3CCC(Oc4cccc(F)c4)CC3)n2)CCN1	43153737	PQHGQOVMIUJIQT-IBGZPJMESA-N	450.562	3.248	0	1	JGAF	
CN(C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CCN(Cc2ccccc2F)CC1	66251979	PAPQQRDADDZDFV-XMMPIXPASA-N	459.516	3.180	0	1	JGAF	
COc1cc2nc(N3CCc4ccccc4C3)nc(NCCCN3CCOCC3)c2cc1OC	82119731	VKUOMUFFFQFRFB-UHFFFAOYSA-N	463.582	3.344	0	1	JGAF	
COc1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)[C@@H](c2ccccc2)CN3)cc1	82209036	RGHLBWYHLDEYES-JOCHJYFZSA-N	455.518	3.089	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1cccc(F)c1)CC31CCN(C(C)=O)CC1	95663786	KLFUNXSHLVMPEY-QFIPXVFZSA-N	465.525	3.385	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cncnc1)C[C@H](C)[C@H](OC)CN(C)C2=O	95681117	YKGKFPNMNDSRJA-XLNZFTOWSA-N	483.613	3.221	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C)C[C@@H](C)[C@H](OC)CN(C)C3=O)cc1	95688402	WNEVNPYHFIROBB-QZTZHPFYSA-N	469.582	3.383	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C	95690709	POIAECOHAGPJOS-LLJLJFOGSA-N	454.571	3.046	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95692570	BBRWISDMGXAAHU-OSWQYVSFSA-N	481.593	3.220	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)Cc1ccccc1	95700946	UYHVMFVJXJRMHG-UMEGOILYSA-N	496.633	3.044	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95732078	OSFPASGWEYOZJM-PNLZDCPESA-N	472.561	3.159	0	1	JGAF	
O=C(O)[C@H]1C[C@@H](O)CN1c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O	143886093	UEDHXPADPNHPAY-NFBKMPQASA-N	468.598	3.171	0	1	JGAF	
Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(CN6CCN(C)CC6)ccc5[nH]4)c3N)ccc2[nH]1	149932953	VEFIZLZPHCCAQO-UHFFFAOYSA-N	468.565	3.099	0	1	JGAF	
Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)(C)C)[C@H]3c3ccccc3OCCO)cc2)no1	169695013	MGJSEZZFSOTNSR-LEWJYISDSA-N	477.517	3.305	0	1	JGAF	
CNCc1ccc(C(=O)Cn2ccc(OCc3ccc(Br)cn3)cc2=O)c(C)c1	169711421	LLBHMWYKUYPFKJ-UHFFFAOYSA-N	456.340	3.496	0	1	JGAF	
COC(=O)[C@@H](C)Cn1c(=O)nc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(C)cc2)c1=O	200516310	RXMNCCSKUHONSJ-KRWDZBQOSA-N	484.528	3.241	0	1	JGAF	
C[C@H](Nc1ncnc(N)c1C#Cc1ncccn1)c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1	219109708	PFPJQUHQSYTNQN-HNNXBMFYSA-N	495.934	3.169	0	1	JGAF	
CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N[C@H]2CCCCNC2=O)c1	299888026	ZUFRDHFVHRFFJE-FJIJXJHWSA-N	465.550	3.361	0	1	JGAF	
COc1ccc(Cc2nc3cc(Br)cc(C)c3[nH]2)cc1S(=O)(=O)N1CCOCC1	586957345	ZFTCOTHBACOBLE-UHFFFAOYSA-N	480.384	3.254	0	1	JGAF	
Cn1nc(-c2nc3c(S(N)(=O)=O)cccc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21	587130327	HUJZTTIXUHXLLX-UHFFFAOYSA-N	470.461	3.427	0	1	JGAF	
CN(c1ccc(-c2csc(-c3ccc(S(=O)(=O)N(C)C)cc3)n2)cc1)S(C)(=O)=O	587923721	IDDWKZGMEPIPNK-UHFFFAOYSA-N	451.595	3.123	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(C[C@@H]4CCC(=O)[C@H]4C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587961845	GSGPSZONULJIPO-RDJZCZTQSA-N	493.589	3.319	0	1	JGAF	
COc1ccc(C(=O)[C@H]2C(=O)c3ccccc3[C@@]23NCCc2c(C(=O)O)cccc23)cc1OC	963122403	MPHNAWOVEXASAC-WNCULLNHSA-N	457.482	3.487	0	1	JGAF	
CCOC(=O)[C@@H]1CC[C@@]2(CCCN1C(=O)OC(C)(C)C)N[C@H](C(=O)O)Cc1cc(C)c(O)cc12	963491230	LPXGPSPSYUXSJX-XHNVNVPESA-N	476.570	3.238	0	1	JGAF	
O=C(CN1CCOCC1)N[C@H]1CC[C@H](Nc2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1	1772578708	HDDCJSPYORPJKV-MXVIHJGJSA-N	468.989	3.221	0	1	JGAF	
OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@@H](NCc2cccc(Cl)c2)C[C@H]1O	2356338138	OBARXWKEQZDMOD-NEWJYFPISA-N	453.970	3.399	0	1	JGAF	
O=C(CSc1nc(O)c(CC=Cc2ccccc2)c(O)n1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	2356739046	XEEPTJFZZNKMNY-MOPGFXCFSA-N	490.585	3.043	0	1	JGAF	
COC(=O)CN1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O	2356801468	RNMGZYWEQZGKMK-MJUOQURWSA-N	457.567	3.428	0	1	JGAF	
C[C@@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)Cc1ccc(Cl)cc1Cl	61907769	SHRTYXRPUHSCBN-IBGZPJMESA-N	477.316	3.310	0	3	JGAF	
COc1ccc(-n2nc(C(=O)NCC(=O)N[C@H]3CCC[C@H](C)[C@H]3C)c3ccccc3c2=O)c(OC)c1	9775926	ZYSCSSCVRVBIIR-FVJLSDCUSA-N	492.576	3.074	0	1	JGAF	
COc1ccc(-n2nc(C(=O)NCC(=O)N[C@H]3CCC[C@@H](C)[C@H]3C)c3ccccc3c2=O)cc1	9833386	FNKBUHFZXGMGNX-YVHKJVDXSA-N	462.550	3.065	0	1	JGAF	
CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](N)Cc3ccncc3)CC2)cc1	13444768	LBCXFPZCIKKGSB-VWLOTQADSA-N	466.626	3.328	0	1	JGAF	
Cc1sc2ncn(CC(=O)Nc3ccc(F)cc3)c(=O)c2c1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1	20116849	CAPHSFXNHURUMR-KBPBESRZSA-N	492.598	3.211	0	1	JGAF	
Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)NCCN2CCCCCC2)CC1	20239668	SGESKNRGPSWXTC-CMDGGOBGSA-N	490.626	3.139	0	1	JGAF	
CN1CCN(S(=O)(=O)c2ccc3c(c2)/C(=C(/c2ccccc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1	84741979	QBVSDKQSKUMRFT-OCOZRVBESA-N	499.596	3.410	0	1	JGAF	
Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](COC(=O)CN)c2ccccc2)c1	87613040	JPJCABXBMMNSHT-JOCHJYFZSA-N	470.533	3.497	0	1	JGAF	
Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@@H](NC(=O)Nc2cccc(Cl)c2)[C@@H](CO)O1	95675483	LEANCKNBHBEQEG-KZNAEPCWSA-N	465.938	3.187	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95680764	KKAXHYMOJUFQJE-HOZJOUCCSA-N	485.556	3.431	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(C)=O)C[C@@H](C)[C@H](OC)CN(C)C3=O)c1	95687247	XDWOCQWPOHNHHX-QJMRKGMQSA-N	497.592	3.300	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C	95690699	POIAECOHAGPJOS-RHGYRFJNSA-N	454.571	3.046	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)Cc1ccccn1	95702544	STKDUOMSTIPICD-DFIYOIEZSA-N	488.588	3.065	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(Cc2cc(F)ccc2F)[C@@H](C(=O)Nc2nccs2)[C@@H]1CO	95884532	ZDIAMMWGBAVDPO-MFVXPZGWSA-N	498.555	3.419	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]1CO2	95888140	LPIZBVBGNXMKFZ-QQKQFIJSSA-N	491.588	3.391	0	1	JGAF	
CC[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(Br)co1	101134603	UNUGDTFIICVXIP-LBPRGKRZSA-N	462.300	3.352	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)[C@H]1C(=O)OCC(=O)N1c2ccccc2C[C@@H]1C	102885263	RNBFWIAQXHEEHD-QBXSABTHSA-N	470.522	3.241	0	1	JGAF	
C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1(CC(=O)O)CCCCC1	103266927	MJXQUCUCCYLFHB-ICSRJNTNSA-N	489.613	3.169	0	1	JGAF	
COc1ccc(COc2nc(N3C[C@H]4C[C@@H]4C3)ncc2C(=O)NCc2cnc(C)cn2)cc1Cl	144834919	AMBRYILSQYFVJA-IAGOWNOFSA-N	480.956	3.202	0	1	JGAF	
Cc1ccc(CN2C(=O)CSC[C@H]2C(=O)N2CCC[C@H](CNC(=O)OC(C)(C)C)C2)cc1	169345822	YAPKFWKTRVYXOR-UXHICEINSA-N	461.628	3.202	0	1	JGAF	
CCOc1ccc(Nc2nc(=O)n(C[C@@H](C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1C	200523325	WZNRHGGFRRUHKW-OAHLLOKOSA-N	472.929	3.278	0	1	JGAF	
Cc1ccccc1C(=O)OC1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	201997715	CRZJFIYJMIHIKD-XMMPIXPASA-N	456.493	3.074	0	1	JGAF	
C[C@H]1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)[C@H](C)c2nnc(CF)n21	208092107	MWHSAJKZFXFZTL-UONOGXRCSA-N	464.476	3.492	0	1	JGAF	
Cc1cc(NC(=O)c2ccc(C#N)cn2)cc([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1F	223564027	KPBLVVYSAUHPAJ-HNAYVOBHSA-N	453.371	3.484	0	1	JGAF	
CC(C)(C)C(=O)OC[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]21C	299850154	NKDBANLKKBUYGZ-GZUBTUAESA-N	450.616	3.250	0	1	JGAF	
COc1ccc(CCCC(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H](C)CO)cc1OC	299884133	SNSWSRSQIXRJIU-UEVCKROQSA-N	490.641	3.090	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cccc(F)c4[nH]3)cccc12	586937896	VMIBMOQZDSCKKI-IBGZPJMESA-N	497.600	3.204	0	1	JGAF	
Cc1c(F)ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12	587039439	DXHISCZPYDOUMH-DBSRCYSRSA-N	476.622	3.023	0	1	JGAF	
COC(=O)c1nnn(C[C@@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1C(=O)OC	587517316	KRUGMIFWWSNNKF-AREMUKBSSA-N	475.501	3.291	0	1	JGAF	
Cn1cc(-c2ccc(C(=O)N[C@@H]3CCN(c4ncc(Cl)c5c(N)noc45)C3)c(Cl)c2)ccc1=O	1772601135	JQBSDZXMCJAJKM-CQSZACIVSA-N	499.358	3.486	0	1	JGAF	
Cc1c(Cc2ccc(S(N)(=O)=O)cc2)c(-c2ccccc2)nn1-c1nc(C(=O)O)cs1	1772635106	PUKJKOOHVOFNQN-UHFFFAOYSA-N	454.533	3.241	0	1	JGAF	
CCCc1cc(C)nc(O)c1CNC(=O)c1cc(N2CCNCC2)cc2c1cnn2C(C)C	1857611844	NQEWPBXAVVWIDZ-UHFFFAOYSA-N	450.587	3.318	0	1	JGAF	
CCCCC[C@H](O)C[C@H](CCc1ccc(O)c(O[C@@H]2CCN[C@H](CNC)C2)c1)OC(C)=O	2356778910	HHWHLJFIMJPJII-CWBXHPNXSA-N	450.620	3.307	0	1	JGAF	
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356827055	HMXPOCDLAFAFNT-HNQXMDJZSA-N	499.714	3.397	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCCN1CCOCC1	4296759	KKBHPIYALLROIU-FYYLOGMGSA-N	475.948	3.418	0	1	JGAF	
CCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	12469697	YNPPLIYNFYQQRC-FPIQEBROSA-N	495.620	3.279	0	1	JGAF	
COc1ccc(N2C(=O)CC[C@@H](C(=O)NCCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	20113699	LZBFFLFWGUOAEY-NOZRDPDXSA-N	469.557	3.157	0	1	JGAF	
C[C@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1	28640477	YMGCQAHDDYCKLB-KRWDZBQOSA-N	468.985	3.386	0	1	JGAF	in-vivo
O=C(CCc1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	29132454	SODRQESUEWMWQE-YDYXKFJWSA-N	474.601	3.074	0	1	JGAF	
COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(C(F)(F)F)cc1	40957351	YGIPKOMPEBEYJK-INIZCTEOSA-N	482.480	3.234	0	1	JGAF	
Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCC(O)CC3)c(Cl)c2)n1	72124314	OIORSNDOGCDLLG-UHFFFAOYSA-N	451.918	3.422	0	1	JGAF	
CN1CCc2nc(C(=O)Nc3cc(C(N)=O)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1	73168725	ZZQBXAYZALXRFA-UHFFFAOYSA-N	490.010	3.127	0	1	JGAF	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NCCC1=CCCCC1	82084131	KIWXNTJRRGWWFG-SFHVURJKSA-N	476.624	3.335	0	1	JGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CC(C)C	82165219	MOURSLGBKKESCD-XZOQPEGZSA-N	486.657	3.120	0	1	JGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)COc2ccc3[nH]ccc3c2)cc1OC	84596202	CSTBUZVIQLLALT-GOSISDBHSA-N	462.568	3.272	0	1	JGAF	
O=C(NCCCNc1nc(Nc2ccc(N3CCOCC3)nc2)ncc1C1CC1)C1CCC1	95563297	OGBCWLLWFKPBKH-UHFFFAOYSA-N	451.575	3.048	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C(=O)c1ccc(C)c(O)c1	95563775	JKHXVBLMONGMHN-NDEPHWFRSA-N	482.492	3.325	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(CC2CCCCC2)C[C@H]1C	95687780	CLIUBKROLHTDHO-KHCICDEESA-N	495.686	3.444	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1nccs1)C[C@H](C)[C@H](OC)CN(C)C2=O	95691230	AIGQWRJTRGZNLS-CSODHUTKSA-N	474.627	3.498	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@H]21	95892246	QPPZTCSJKCDANZ-POAQFYNOSA-N	497.514	3.265	0	1	JGAF	
C[C@H](CC[C@@H](O)[C@@H](C)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	118924808	FAYYTQMQTAKHRM-PTUWQDNKSA-N	466.659	3.446	0	1	JGAF	
O=c1cc(N2C[C@@H]3C[C@H]2CO3)nc2n1CC[C@@H](C(F)(F)F)N2Cc1cccc2ncccc12	210848484	JOPPVLPLCCNEFN-BXWFABGCSA-N	457.456	3.110	0	1	JGAF	
CO[C@H]1[C@H](C)O[C@@H](Oc2cccc(CCCCCCCCCCC(=O)O)c2N)[C@H](O)[C@@H]1O	212310902	LXWXLGKTWZOGQR-KBNSAFIFSA-N	453.576	3.267	0	1	JGAF	
CC(C)(C)c1cc(=NC(=O)Nc2ccc(-c3cn4c(C(=O)NCCO)csc4n3)cc2)[nH]o1	473113248	IDYYGWLKEUOCCJ-UHFFFAOYSA-N	468.539	3.136	0	1	JGAF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cnc3ccccc3c2[nH]1	586934878	FLDFFSOWYJITOI-QGZVFWFLSA-N	478.983	3.219	0	1	JGAF	
CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1	586938944	LVNKICHTSFSXEU-AWEZNQCLSA-N	452.540	3.366	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccc(NS(=O)(=O)C(C)C)cc3)nc2c1	586951043	RNBASNVPQMKMFH-UHFFFAOYSA-N	450.586	3.411	0	1	JGAF	
CCn1c(SCC2=C[C@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C(=O)CO2)nc2ccccc2c1=O	587451001	HUCNWFSFXIOOIU-WXTAPIANSA-N	490.537	3.187	0	1	JGAF	
COc1cc(Br)c2c(c1)NC(=O)[C@@]21N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962761927	IETRFFFAWJMGGF-KDOFPFPSSA-N	455.230	3.299	0	1	JGAF	
C[C@@]1(C2=C3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962959803	QPFIUKVSCHVPEA-GBXCKJPGSA-N	499.489	3.303	0	1	JGAF	
CCOC(=O)c1oc2ccc(CC[C@]3(C)c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)cc2c1C	963218843	JJNNNWOYGAAILS-OWOAZTCBSA-N	490.560	3.247	0	1	JGAF	
CC[C@H](C)[C@H](NC(=O)/C(=C/c1ccccc1)CN1CCN(c2ccc(O)cc2)CC1)C(=O)O	1772581178	MWNBCMMOEYBITB-RKBVLGQOSA-N	451.567	3.213	0	1	JGAF	
Cn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)nc1	1857543510	DOBLWTQGEHFPJQ-QFBILLFUSA-N	458.335	3.259	0	1	JGAF	
CC(C)C(=O)Nc1nnc(N2CCC(Oc3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1	1857549774	BGBOSKWETYZRHT-UHFFFAOYSA-N	487.611	3.213	0	1	JGAF	
COc1ncc(-c2cc3c(c(NC(=O)c4csc(C)n4)c2)COC3)cc1NS(C)(=O)=O	1857582677	LSPQQDYAVXKTJR-UHFFFAOYSA-N	460.537	3.176	0	1	JGAF	
CC(=O)N[C@H]1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1	1857615688	ABEVETPHKVRJTO-KRWDZBQOSA-N	476.606	3.387	0	1	JGAF	
C[C@@H]1C2=CC(=O)O[C@]2(O)C[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C=Cc1ccccc1)[C@]1(O)C(C)(C)CCC[C@]21C	2356320802	NNVVQONWWAGHBR-SHQJMIAVSA-N	496.600	3.378	0	1	JGAF	
COCCNC(=O)C[C@@H]1c2nc(-c3ccccc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C	2356416079	HZBJUZYHTSVFFB-PWMVDUFBSA-N	458.624	3.378	0	1	JGAF	
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@]2(O)CC[C@H]3[C@@H]4CC=C5[C@H](O)CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	2356652586	IWDRXJVNEOZILC-UNWRIGTFSA-N	472.622	3.481	0	1	JGAF	
COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(OC)cc3)c(OC)c1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12	36386474	IIYKAEAVUUTDSC-ANAFOTAVSA-N	478.545	3.054	0	3	JGAF	
O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F	4053213	PNSMHVNOVZGEBW-WSTZPKSXSA-N	474.330	3.465	0	1	JGAF	
CC(C)(C)c1cc([C@@H]2COC(=O)COCC(=O)OCCOCCOCCO2)cc(C(C)(C)C)c1O	5542244	YDAOTZCTPZHSTI-NRFANRHFSA-N	496.597	3.195	0	1	JGAF	
CS[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)O[P@](=O)(O)CCCCc2ccccc2)C1	13600022	CFYJLONIQYEPQR-AABGKKOBSA-N	486.571	3.126	0	1	JGAF	
CCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(NC(=O)[C@H](SC(C)=O)C(C)C)CCCC1	26842760	KTTVZVHKLPCAFP-LEWJYISDSA-N	492.638	3.019	0	1	JGAF	
CN1CCC[C@H](C(=O)N2CCN(c3nccc(OCc4ccc(Cl)cc4Cl)n3)CC2)C1	28567889	ABSGSZGHJIFBCI-INIZCTEOSA-N	464.397	3.353	0	1	JGAF	
CCOC(=O)[C@@H]1ON2O[C@@H](O[C@H]3CCCC3(c3ccccc3)c3ccccc3)C[C@H]3OC(=O)[C@@H]1[C@@H]32	31900170	HLZJVFBGLRFUNF-MVPXGEJYSA-N	479.529	3.292	0	1	JGAF	
Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CCN2	59224060	KEGNPOJAGGIWSW-UHFFFAOYSA-N	452.490	3.035	0	1	JGAF	
CCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC	82198969	TTXJLQHULWHIGV-DMBFJYOSSA-N	462.587	3.428	0	1	JGAF	
CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)C[C@@H](C(C)C)N3)cc1	82224297	QABHNHPGOYEVCI-NRFANRHFSA-N	465.529	3.218	0	1	JGAF	
C/C=C(/C)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCO	85595277	SEXSSDIJHDAZJS-YSJNHWADSA-N	496.512	3.318	0	1	JGAF	biogenic,in-vitro
COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc(CN)c1Cl	95583373	QTGQTIPBPXRTJU-UHFFFAOYSA-N	480.318	3.333	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN[C@H](C)CO3)cc1	95688208	VAGKRVUOVMPLBC-QZMQVMSPSA-N	455.555	3.041	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)c1ccncc1	95699727	UUKRRDUZPZRNGK-GLDPYIMESA-N	499.633	3.190	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)c1ccncc1	95701089	KFVGLEKSFCKGES-GLDPYIMESA-N	478.593	3.426	0	1	JGAF	
O=C(O)c1ccccc1C(=O)NC[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1CCCC[C@@H]1C(=O)O	95872200	VPIUBXOBUADFBO-BAGYTPMASA-N	464.518	3.132	0	1	JGAF	
CCC(=O)N1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1	96286507	FYNBLHIGOGJJNV-UHFFFAOYSA-N	480.491	3.390	0	1	JGAF	
CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cnn(C)c5)nc4c32)CCO1	96907430	QRLZBRIZBGLFAE-IRXDYDNUSA-N	459.510	3.469	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccc(Cl)cc1	100405912	QEXRBLBPEYFLTC-WOIUINJBSA-N	468.937	3.429	0	1	JGAF	
O=C1[C@@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2[nH]cccc-2n1	100754927	RSRMYNXNAJWEPU-INIZCTEOSA-N	460.968	3.462	0	1	JGAF	
O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccccc3)CC2)C1)c1cccc(C(F)(F)F)c1	101506829	AXFVJGWMCVXWBM-WRALFONMSA-N	489.538	3.456	0	1	JGAF	
CCCCOc1ccc(-c2nc(-c3ccc4c(c3)CCN4CC(N)(CO)CO)no2)cc1Cl	114102603	GLNFOJKGKLUMRG-UHFFFAOYSA-N	472.973	3.281	0	1	JGAF	
CO[C@H]1c2c(n(O)c3c4c(ccc23)OC(C)(C)C=C4)C(C)(C)[C@@H]2C[C@]34CCCN3C(=O)[C@]12NC4=O	149528716	MLDRFVIRZQYMDK-CZQHCSHRSA-N	477.561	3.291	0	1	JGAF	
COc1ccccc1N1CCN([C@@H](C)CCN2C(=O)[C@H]3[C@H](c4ccccc4N3C)N(C)C2=O)CC1	195164703	XPIKZGSOZVTAGC-PNTFMKQHSA-N	477.609	3.050	0	1	JGAF	
C[C@@H]1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CCN1C	221352557	TZQUSNSHSLUEPS-QGZVFWFLSA-N	460.586	3.113	0	1	JGAF	
COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]c(C)c(C)c34)CC2)c1	473115298	RKAKGPYRNHXPDK-UHFFFAOYSA-N	464.570	3.148	0	1	JGAF	
COc1cc2nc(-c3ccccc3C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)[nH]c2cc1OC	586932941	GIQGNBZLGQNTJU-UHFFFAOYSA-N	494.529	3.324	0	1	JGAF	
O=S(=O)(c1cc(Br)cc(-c2nc3ccc(F)cc3[nH]2)c1F)N1CCOCC1	587139046	CQMFGTRHMKELPL-UHFFFAOYSA-N	458.284	3.292	0	1	JGAF	
CC[C@H](C)n1ncc(I)c1-c1nc2cc(S(=O)(=O)N(C)C)ccc2[nH]1	587181003	KZFXAEJNUSSZOR-JTQLQIEISA-N	473.340	3.252	0	1	JGAF	
Cc1ncc(COP(=O)(O)O)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1O	587850063	OTASVOWKAVBFET-PWJLMRLQSA-N	461.224	3.230	0	1	JGAF	
COc1cc(-c2noc([C@@H](C)Nc3nccc(N4C(=O)OC[C@H]4[C@@H](C)O)n3)n2)ccc1Cl	1772582657	HCGGGZYFGAZWQP-GYSYKLTISA-N	460.878	3.068	0	1	JGAF	
CC(=O)O[C@H](C[C@H](O)C(C)(C)O)/C(C)=C/COc1ccc(CCNC(=O)c2ccccc2)cc1	1772614519	JUYRJOFZJVQKKJ-BFQXHNSOSA-N	469.578	3.438	0	1	JGAF	
Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NC[C@H](C)O)c12	1772627741	VGQRJQIWVFRKJQ-LSDHHAIUSA-N	489.573	3.444	0	1	JGAF	
Cc1c(C(=O)N2CCc3nc(-c4cccc(Cl)c4)sc3C2)cnn1-c1nc(=O)c2cccn2[nH]1	1857601033	DRNMHNXHXKYCHK-UHFFFAOYSA-N	491.964	3.492	0	1	JGAF	
COc1cc2nc(N3CCN(C(=O)Cc4ccc5ccccc5c4)CC3)[nH]c(=N)c2cc1OC	1857645659	DZFLVVAQQZKRPU-UHFFFAOYSA-N	457.534	3.104	0	1	JGAF	
Cc1cccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c12	36300687	NMTYHNHCJCJIAQ-QPPBQGQZSA-N	456.550	3.150	0	3	JGAF	
CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NC2CC2)C(=O)N1Cc1ccc(C(C)(C)C)cc1	61921951	MHGSYBDLIKHQEC-FQEVSTJZSA-N	467.610	3.134	0	3	JGAF	
CC(=O)N1CCC2(CC1)C[C@@H](NCc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2	2492691	RDJOSTAJEWAWHI-XMMPIXPASA-N	463.578	3.154	0	1	JGAF	
C/C(=C1\CC(=O)N(c2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O)c1cccc(C(=N)N)c1	13487190	GTJWRWANTXNWBO-QNGOZBTKSA-N	474.542	3.022	0	1	JGAF	
CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCN(S(C)(=O)=O)CC3)s2)o1	13559939	ARTDGFGJAABFPG-UHFFFAOYSA-N	458.631	3.331	0	1	JGAF	
CCc1cc(-c2noc(-c3cc(CC(C)C)cc(C)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	43207549	DXNPGXXZMRUZQK-NRFANRHFSA-N	482.581	3.025	0	1	JGAF	
CC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N1CCC(C)CC1	43553383	IFOSVYYIRGDWTF-YMJLIAMPSA-N	463.644	3.166	0	1	JGAF	biogenic
O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc32)[nH]c2c1C(=O)CCC2	58582609	SWQVIBOZAHRMDS-JXAWBTAJSA-N	497.573	3.218	0	1	JGAF	
O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(Cl)c1)c1cc2cc(F)ccc2[nH]1	64416789	HRCANAIPZZVDRQ-UHFFFAOYSA-N	469.948	3.119	0	1	JGAF	
O=C1C(Cl)=C(N2CCN(CCNCc3ccccn3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1	64504027	QMBJNPIOIMZTDF-UHFFFAOYSA-N	494.810	3.119	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NC[C@@H](C)O)c1	82220444	MRTCLSFCVQNRTN-OUOWLKGYSA-N	498.620	3.298	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(Cc2cncnc2)C[C@@H]1C	95686955	IRNPCFDVIGIBFB-JXQFQVJHSA-N	498.628	3.013	0	1	JGAF	
C[C@@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cc(F)ccc2F)O1)c1ccccc1	95887112	DQNXWMIBEYQZGI-WIHZCSRPSA-N	474.548	3.342	0	1	JGAF	
COc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)O)O[C@H]2CO3)c1	95889515	VQAXLCHOWXAFBB-DSKINZAPSA-N	469.494	3.195	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccc(Cl)cc3)O[C@@H]1CO2	95892288	BALJBLZYDGZLCK-XKCSPQBFSA-N	485.968	3.386	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)N(CC)[C@@H]21	100139617	NKRAZUYTTGYEKB-DVIGZQFASA-N	475.633	3.346	0	1	JGAF	
COC(=O)Cc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3ccccc3n(CCC(C)C)c1=O)N2	102011150	DUMZOSRBOSMSOZ-UHFFFAOYSA-N	483.546	3.030	0	1	JGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NCc4ccncc4)cc(Nc4cccc(Cl)c4)nc23)N1	117828090	YVHWWKZTRIBRAL-IUXPMGMMSA-N	460.885	3.314	0	1	JGAF	
C[C@H]([C@@H](O)CCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	118924777	PPPJDFCEPHGXCD-RYCRHRNDSA-N	452.676	3.496	0	1	JGAF	
O=C(C[C@@H]1CCOC1)N1CCC[C@@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1	166856259	WCRWZAGXGQAXKF-FDDCHVKYSA-N	450.539	3.426	0	1	JGAF	
O=C(CN(Cc1nccc2c1[nH]c1ccccc12)[C@H]1CCCc2cccnc21)N1CCNCC1	208473648	PLMKSGNBDHUHML-DEOSSOPVSA-N	454.578	3.423	0	1	JGAF	
Cc1nc2cccc(-c3cc4c([nH]3)[C@@H](C)NC4=O)c2nc1N[C@H]1CCC[C@@H](NS(C)(=O)=O)C1	223435179	JIORTDOUIQMVEG-VHDGCEQUSA-N	468.583	3.010	0	1	JGAF	
Nc1nc(O)c2nc([C@@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2n1	587010901	OARHRYUUSCFKLW-CMGYMVJLSA-N	493.949	3.271	0	1	JGAF	
Cc1csc([C@](O)(Cc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)C(F)(F)F)n1	587094060	JCAKGABTMZINJC-GOSISDBHSA-N	450.446	3.380	0	1	JGAF	
Cc1cc(Br)cc2nc(-c3nn(C)c(C(=O)O)c3I)[nH]c12	587179389	ACNDWUCZMWXDMR-UHFFFAOYSA-N	461.057	3.337	0	1	JGAF	
CS(=O)(=O)c1cc(N2CCOCC2)ccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587609740	VYMATKPTURJOSV-WIOPSUGQSA-N	481.526	3.335	0	1	JGAF	
O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2ccccc2OCCN2CCOCC2)N1	962695991	FDJYFQPXFCDPSV-PZJWPPBQSA-N	468.447	3.244	0	1	JGAF	
C[C@H](C(=O)Nc1cccnc1)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1	1772635565	FWBJEJDXSQGRCX-OXJNMPFZSA-N	450.518	3.477	0	1	JGAF	
CC(C)(O)C(=O)N1CCC(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)CC1	1911571300	GEOONRYXVYJJQC-UHFFFAOYSA-N	469.586	3.473	0	1	JGAF	
CC1=C[C@H](CN2CCN(c3cnccn3)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1	2356301029	RUVREEIVQQWMPY-BHDDXSALSA-N	476.629	3.479	0	1	JGAF	
C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(=Nc3cccnc3)[nH]c1[C@H]2CC(=O)NCc1ccco1	2356382369	YDPPNXPCDIWMCC-NCQXNLFWSA-N	496.633	3.419	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@@H]2CC[C@H](OC(=O)C=C[S@](C)=O)[C@H](C)[C@]21C	2356395731	VIUDBOBKMBZVGZ-XYPBNEPQSA-N	464.580	3.366	0	1	JGAF	
CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@H]4[C@H]3OC[C@H]4OC(=O)Nc3ccsc3)n2)cc1	2356871810	YLHSYFLIFASNLJ-MXEMCNAFSA-N	467.551	3.467	0	1	JGAF	
CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2	2456150	PJCRTPUYQYYJHV-UHFFFAOYSA-N	467.341	3.302	0	3	JGAF	
CCOc1ccc2nc(N3CCC(C(=O)N4CCN(c5ncccn5)CC4)CC3)sc2c1	6577115	MYSCVOOQVVDIAK-UHFFFAOYSA-N	452.584	3.050	0	3	JGAF	
Cc1cccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)Cc2ccc(Cl)cc2Cl)c1	61898685	SXEWFNCKGSLMHF-FQEVSTJZSA-N	455.363	3.340	0	3	JGAF	
O=C(NCc1ccc2c(c1)OCO2)c1cccc2c1C(=O)c1ccc(Cl)cc1S2(=O)=O	61958722	AQQILTDVPCKFHP-UHFFFAOYSA-N	455.875	3.376	0	3	JGAF	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)Nc2ccc(F)cc2)C(=O)[C@@]31C	2159345	WQZQIFAVMFVVHE-RKNYENMMSA-N	450.470	3.378	0	1	JGAF	biogenic
COc1cc(OC)c(NC(=O)Cn2c(=O)cc(C(F)(F)F)c3c(C)nn(C)c32)cc1Cl	8604748	FHOXWHLKSJCNJN-UHFFFAOYSA-N	458.824	3.372	0	1	JGAF	
CSc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)[C@@H](O)c4ccccc4)C[C@H]2C(=O)N3)cc1	12604954	KRVPEAQYDMRRFQ-ZEQRLZLVSA-N	487.581	3.414	0	1	JGAF	biogenic
COc1cccc2c(C(=O)N[C@@H](Cc3ccccc3)C(C)=O)c(C)n(CCN3CCOCC3)c12	13817284	ORYZQSPEDMNVGN-QHCPKHFHSA-N	463.578	3.221	0	1	JGAF	
O=C(O)CCCCCCCOc1ccc(NC(=O)[C@@H]2C(=O)N[C@@H](c3ccccc3)C2=O)cc1	17721205	JRZATXRHPZLNKC-YADHBBJMSA-N	452.507	3.486	0	1	JGAF	
COc1ccc(CNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2[nH]c3ccccc3c(=O)c2C)cc1	28979714	OVKIGFKPHGNQPU-DEOSSOPVSA-N	497.551	3.072	0	1	JGAF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N(C)Cc3cccc4ccccc34)[C@H](C)[C@H]12	29345051	HVXXYXQXFYHVDX-XHSVMWQWSA-N	456.589	3.443	0	1	JGAF	
CN[C@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)/C=C/c4ccc(Cl)s4)C3=O)ccc21	66077571	QQDDFGWEAHLIJD-HNDWKTGHSA-N	452.001	3.304	0	1	JGAF	
O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1	82196773	UQCYKSNTUOOTKB-GVAUOCQISA-N	476.573	3.232	0	1	JGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NC[C@@H](C)O	82220396	MLZVGCDLFAYOST-CLSLVZQSSA-N	458.599	3.162	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C	95681054	MZKHETAQBTVJKU-OBWXTZQISA-N	484.597	3.451	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(C(=O)CC2CC2)C[C@H]1C	95687648	DGXDTKSMQYRTQH-IEGUWTFLSA-N	488.629	3.349	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2ccncc2)C[C@H]1C	95692243	RHXUULWZVSTJED-WYEJZRMESA-N	480.609	3.436	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95702980	WMLNUIQLZOVXNB-PWHSHALESA-N	474.623	3.299	0	1	JGAF	
COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)CC2CC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1	95726205	OPHIOIJWEUOCTC-CEYNDMKZSA-N	488.650	3.473	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)O3)cc1	95854155	RFICUQLTBWEIAN-SEPYTNNBSA-N	470.570	3.121	0	1	JGAF	
C=CC(=O)Nc1cc(Nc2nccc(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C)CC1	96933797	DHWXPNDSNSKKOJ-UHFFFAOYSA-N	484.564	3.420	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2[C@H]3C[C@@](c4ccc(F)cc4)(CO3)[C@H]2CCCCOCC(=O)O)cc1	100757274	HUAQBDNZOICOJK-VRUIKYSZSA-N	491.581	3.409	0	1	JGAF	
COC(=O)[C@@H]1CCCN1C(=O)/C(=C/c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1	103170126	FLWGRVYXFBDVGI-BIRYMOPTSA-N	455.507	3.426	0	1	JGAF	
CCN(CC)Cc1ccc(/C=C/c2ncccc2C(=O)N[C@H](Cc2ccccc2)C(=O)C(N)=O)cc1	115883639	UHPDTIJGDATFHO-ZMNABIIRSA-N	484.600	3.489	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc(-c2cccc(OC[C@H](O)CN3CCc4ccccc4C3)c2)c1	219732714	JVOPEOUAZODUBO-XMMPIXPASA-N	466.603	3.402	0	1	JGAF	
Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)n1	220739425	IYYMFWZKQUUEMP-UHFFFAOYSA-N	473.455	3.258	0	1	JGAF	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4CC[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1	253733692	ZEIXKQRXYSHDPA-PQNCRPGBSA-N	488.554	3.446	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)c(OC)c1	299882408	PRLGDOUVYWFCBU-DWLFOUALSA-N	471.941	3.234	0	1	JGAF	
CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc(I)cnc3[nH]2)c1	586930274	JHFLBSBFFUWXOC-UHFFFAOYSA-N	456.309	3.260	0	1	JGAF	
COc1ccc(Cc2nc3cc(F)cc(C(F)(F)F)c3[nH]2)cc1S(=O)(=O)N1CCOCC1	586957220	SHPQPZXQAJYYLV-UHFFFAOYSA-N	473.448	3.341	0	1	JGAF	
COc1ccc(Cc2nc3ccc(Br)c(F)c3[nH]2)cc1S(=O)(=O)N1CCOCC1	586957251	UEGFXKCRONVVPZ-UHFFFAOYSA-N	484.347	3.085	0	1	JGAF	
Cc1cc2[nH]c(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)nc2c(C)n1	587139063	DGGUMUHIFPBYAL-UHFFFAOYSA-N	469.336	3.164	0	1	JGAF	
COc1cc([C@@H]2Oc3cc(O)cc(O)c3[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)ccc1O	587414637	WPIVBHUNYLJDIP-DHLKQENFSA-N	463.442	3.266	0	1	JGAF	
CN1CCN(c2cc(S(C)(=O)=O)ccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1	587607540	NAUKGEMJYCJSTR-JYFHCDHNSA-N	494.569	3.250	0	1	JGAF	
COC(=O)[C@]1(c2nc(N)sc2Br)N[C@H](C)Cc2cc(Br)c(F)cc21	587852870	NTRMHIAJBLUBQX-BAHMLBHCSA-N	479.169	3.340	0	1	JGAF	
COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2cnc3cc(Br)ccc3c2)c1OC	587939749	LFBLXLRYNCYMRW-UHFFFAOYSA-N	463.284	3.307	0	1	JGAF	
Cc1nn(C2CCN(C(=O)CO)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1	653899323	WNDWJPYYIUKFOF-UHFFFAOYSA-N	480.960	3.157	0	1	JGAF	
Cc1nc2c(OCc3ccccc3F)cccn2c1C(=O)N[C@](C)(CO)c1ccc(CO)cc1	1772604655	OLZCBJZFZRXRNI-AREMUKBSSA-N	463.509	3.491	0	1	JGAF	
O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1ccccc1)C2	1857574148	BDOOKFKZIMWHAH-QHCPKHFHSA-N	475.614	3.096	0	1	JGAF	
COc1ccccc1CCCNC(=O)NCCCc1ccccc1OC[C@@H](O)CNC(C)C	1857620087	KCPNFSARVCLOHZ-QHCPKHFHSA-N	457.615	3.298	0	1	JGAF	
COc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCCN3c2ccc(F)c(F)c2)ccn1	1911573315	PDOHVGKIOMMAAD-MFKICJERSA-N	467.524	3.251	0	1	JGAF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3-c3nc(Cl)nc4[nH]cnc34)C(=O)[C@]12C	2356766556	NVQZYUZQJNDPOH-HSZRJFAPSA-N	492.879	3.310	0	1	JGAF	
CCNCCOc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OC)c3)O2)cc(OC)c1O	2356769452	FTURYSMWOFDXKT-DYXWJJEUSA-N	461.555	3.317	0	1	JGAF	
COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCCC2=O)[C@H]1c1c[nH]c2ccccc12	3960201	HNMFCMXPOYNDNZ-IZZNHLLZSA-N	488.588	3.224	0	3	JGAF	
O=C(Cc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3F)c2=O)cc1)NC[C@H]1CCCO1	8682867	IRZFSMRPTZEUFT-JOCHJYFZSA-N	487.531	3.178	0	3	JGAF	
COC(=O)c1cc2c(c3c4cc(OC)ccc4n(S(=O)(=O)c4ccc(OC)cc4)c13)C(=O)N(C)C2	199734341	FJXFVZBLWXDBMM-UHFFFAOYSA-N	494.525	3.421	0	3	JGAF	
CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCN2CCOCC2)c1	770475	HQHQWRMFDKAIIF-ZCYQVOJMSA-N	467.566	3.024	0	1	JGAF	
CC[C@H](C)[C@@H](NC(=O)O[C@@H]1C(=O)c2ccc(OC)cc2O[C@H]1c1ccc2c(c1)OCO2)C(=O)OC	8681928	HHKOLZVBIBQRSZ-WIAHPUGESA-N	485.489	3.423	0	1	JGAF	
CN(C)CCc1c(C(=O)NCCc2ccccc2)[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc12	13557171	BUXRYUHNYRAMHO-UHFFFAOYSA-N	489.620	3.117	0	1	JGAF	
COC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)O	13558494	VEAMBOBAFHZNKJ-YADHBBJMSA-N	474.598	3.235	0	1	JGAF	
C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)CC1CCCCC1	26376954	RDDQNTHNSQSBAC-QIJUGHKUSA-N	475.630	3.075	0	1	JGAF	
Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc5c(c4)CCC5)CC3)ccc2s1	27633688	VQGKHFHAOAQAAA-JOCHJYFZSA-N	480.634	3.089	0	1	JGAF	
COc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2Cl)c1	27891646	FICHPMBMLYANBU-UHFFFAOYSA-N	453.948	3.101	0	1	JGAF	
NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccccc2)cc1	28336862	HODOVVLTYYRNJA-ZEQRLZLVSA-N	491.613	3.350	0	1	JGAF	
Nc1nc(N)c2c(OCC3CCN(S(=O)(=O)c4cccc5ccccc45)CC3)cccc2n1	28971820	RKHHREMVABDTNO-UHFFFAOYSA-N	463.563	3.427	0	1	JGAF	
CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C)cc1c2C[n+]1cccc(C)c1	29127023	HRRXCEHJVRCYIT-LJAQVGFWSA-N	482.560	3.422	0	1	JGAF	
O=C(CN1C[C@@H]2CCC(=O)Nc3cccc1c32)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21	34662868	ZXGFYYVWZKFRAD-HPGBDJQBSA-N	479.540	3.345	0	1	JGAF	in-vivo
C[C@@H](CO)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2ccn(C)n2)c1	35920982	KNTJSHYACOBPAA-INIZCTEOSA-N	450.495	3.070	0	1	JGAF	
O=C1[C@@H]2Oc3c(O)ccc4c3[C@]23CCN(CC2CC2)[C@@H](C4)[C@]3(O)C[C@@]12CCc1ccccc1C2	36286757	XALNSWJGDWVXQW-AVFWISQGSA-N	457.570	3.311	0	1	JGAF	
COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1	40422455	NZGMILZJNCIQFE-UHFFFAOYSA-N	458.411	3.493	0	1	JGAF	
CCCn1c(=O)nc(O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)cc21	53293888	FCSRQVRABSHZTB-UHFFFAOYSA-N	487.560	3.235	0	1	JGAF	
COc1cc(/C=C2\N=C(NCCO)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1	58591792	IUKNHXHAYIPWCO-CTPANLQCSA-N	463.513	3.211	0	1	JGAF	
COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4nc(O)c5ccccc54)cc3F)CC2)on1	72110854	ILOYHMTUJHFXPM-CYBMUJFWSA-N	479.468	3.007	0	1	JGAF	
COc1cc2nc(NCCc3ccc(O)cc3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	82130283	VPBHXRYNZOZWBZ-GOSISDBHSA-N	451.527	3.088	0	1	JGAF	
CCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CP(=O)(OCC)OCC	82193130	WUDRDMZIZUEEHL-UXHICEINSA-N	454.504	3.355	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95710356	WAQQXPGJYYQJJP-HYFFOGBASA-N	472.561	3.158	0	1	JGAF	
COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1	95793995	QVBIDJFZXMTPPC-MFMILTCTSA-N	456.470	3.022	0	1	JGAF	
CCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1	95900843	UMXSQZGGXDMCPL-LHWDRQQYSA-N	457.502	3.380	0	1	JGAF	
COc1ccc2c(c1)CCN1C(=O)[C@@H]3CCC[C@@H]([C@@H]21)N3S(=O)(=O)Nc1cc(F)c(F)c(F)c1	100406204	KPALYFFJEQPNNL-IRFCIJBXSA-N	481.496	3.132	0	1	JGAF	
COc1cc(C(=O)N(Cc2nc3nc(C)cc(O)n3n2)c2ccc(F)cc2)cc(OC)c1OC	103643667	OOOIGVXAWFFONI-UHFFFAOYSA-N	467.457	3.150	0	1	JGAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CC(=O)O)no2)cc1C#N	117389126	WHWVBRZUGHVNRS-IBGZPJMESA-N	482.518	3.054	0	1	JGAF	
CCCc1cnc(N2CCC(Oc3ccn(-c4ccc([S@](C)=O)cc4)c(=O)c3)CC2)nc1	118659916	JIWSSKVCBQEVAO-JGCGQSQUSA-N	452.580	3.365	0	1	JGAF	
CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C(=O)OC(C)C)n2c1COCC2)c1ccccc1	143869686	JYNQLLDNMKYGLY-NHCUHLMSSA-N	467.566	3.456	0	1	JGAF	
NC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C(F)(F)F)c2F)c2ccccc12	148382645	BTJAYHFNUGXJRY-XIKOKIGWSA-N	494.420	3.476	0	1	JGAF	
CCN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc21	169309853	CDCUYTDPBNNJDE-JGCGQSQUSA-N	482.583	3.167	0	1	JGAF	
OC[C@@]1(CCc2ccccc2)C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)[C@@H]1O	169365931	AJXMTKLZLXSIHZ-GLIFHPJWSA-N	461.602	3.424	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@]2(O)O[C@@]34C[C@H]2C(=O)[C@@]1(C)[C@@H]3CC[C@]1(C)C4=CC(=O)O[C@@H]1c1ccoc1	253961071	URGZBBCARSDFSL-YFNFYNSNSA-N	484.545	3.492	0	1	JGAF	
CC(=S)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3SC[C@@H]12	299864783	MUNJKUQTRZSSLU-IRXDYDNUSA-N	456.549	3.442	0	1	JGAF	
C[C@@H](N1Cc2sc(-c3cncnc3)cc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	473084586	SGPNUFWBLVTYFR-MCMMXHMISA-N	468.489	3.007	0	1	JGAF	
C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)C[C@@H](C)O1	586968664	PUBDGBQHMAGFSR-GHMZBOCLSA-N	456.963	3.220	0	1	JGAF	
O=C(N[C@@H](c1ccccc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccccc1	587224277	RCUHHDQNRKSHLS-QHCPKHFHSA-N	476.558	3.103	0	1	JGAF	
COc1cc(O)c([C@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)cc1S(=O)(=O)O	587410704	WLZASJBRBWKYFB-HSZRJFAPSA-N	455.488	3.447	0	1	JGAF	
CC(=O)c1ccc2c(c1)[C@]1(C(=O)Nc3cc(N)c(F)cc31)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962623786	LWNXGIAZFLMRKD-CYFREDJKSA-N	469.469	3.053	0	1	JGAF	
CNC(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1	1772593104	IYOICLOOPHWRQQ-UHFFFAOYSA-N	457.403	3.382	0	1	JGAF	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(COc2nc(Cl)nc(N3CCCCC3)n2)nn1	1911582136	HNEPTWGLGJYBQA-IBGZPJMESA-N	496.959	3.124	0	1	JGAF	
C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(-c4cccnc4)nc3[C@H](C)[C@H]2[C@H]1O	2356319350	APPNGUVXFIFWBD-DDFILRHXSA-N	498.693	3.343	0	1	JGAF	
COc1ccc(C(=O)NC[C@@H]2O[C@H](Cc3cc(COc4ccccc4)on3)CC[C@H]2O)cc1	2356638425	CGGDAYLSBMMFFD-QTJGBDASSA-N	452.507	3.143	0	1	JGAF	
CNCC(=O)N[C@@H]1C[C@@H]2C(=O)Nc3ccc(C=Cc4ccc(C(C)(C)C)cc4)cc3C(=O)N2C1	2356817841	DNVGLDJFLJSFLY-NFBKMPQASA-N	460.578	3.025	0	1	JGAF	
Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@]3(C)C(=O)N(Cc4ccccc4)CC(=O)N23)o1	15941197	BRRCHBFOQUAYBK-CBUXHAPBSA-N	483.524	3.078	0	3	JGAF	
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)c1	3834124	VIQGIWIWABCQHU-DEOSSOPVSA-N	478.618	3.416	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C	4381814	RUIYUMXARXRRHC-URVUXULASA-N	471.623	3.127	0	1	JGAF	
C/C=C\[C@H](CC(=O)NCC[C@@H]1CN(S(=O)(=O)C(F)(F)F)c2ccccc21)CC(=O)OC	5923611	HCSOIGCKTKAPKO-CDNPWBLBSA-N	462.490	3.092	0	1	JGAF	
C[C@@H]1CCCN(C(=O)C(C)(C)c2ccc3c(c2)nc(Cc2ccc(C(=N)N)cc2)c(=O)n3C)C1	13535254	XKFOQXQRMWVYJC-QGZVFWFLSA-N	459.594	3.344	0	1	JGAF	
CN[C@H](C(=O)N[C@H](C(=O)N[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	13583087	FFSUDCWQALOBMM-FJMJDJKQSA-N	459.631	3.255	0	1	JGAF	
COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(CCN3CCN(C)CC3)c2c1	43071962	KLRHQPWOMCWMNY-UHFFFAOYSA-N	467.566	3.154	0	1	JGAF	
CO[C@H]1CC2(CCN(c3ccc(C(=O)NC[C@H](O)c4ccccc4)nn3)CC2)Oc2ccccc21	45347339	RJTHOZRLXMDNHA-UPVQGACJSA-N	474.561	3.449	0	1	JGAF	
CCCCOCCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2)n1	82071196	VWNKXCURRNBEMU-IBGZPJMESA-N	479.624	3.095	0	1	JGAF	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)N1CCCCC1	82084299	QVJQBPSFRNFKHB-QFIPXVFZSA-N	480.590	3.433	0	1	JGAF	
CCCCN(CCCC)CCNC(=O)CN(C)C(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82085706	LLCHVGIWFNIHKZ-UHFFFAOYSA-N	458.559	3.161	0	1	JGAF	
CCN1CCN(c2nc(NCc3cc(OC)c(OC)c(OC)c3)c3cc(OC)c(OC)cc3n2)CC1	82130987	AVSZPYMAZGLPCL-UHFFFAOYSA-N	497.596	3.427	0	1	JGAF	
CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCCCSC)OCC	82218655	PTKNMFBICWAANP-WOJBJXKFSA-N	486.571	3.308	0	1	JGAF	
CCCOc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)ccc1N	84653851	UREAOAWEVOXGBP-PBXXJUDPSA-N	474.667	3.462	0	1	JGAF	
CN1CCN(c2nc(C3=C(c4c[nH]c5cc(Cl)ccc45)C(=O)NC3=O)c3ccccc3n2)CC1	95571944	UHIFMIXIMAHXIB-UHFFFAOYSA-N	472.936	3.084	0	1	JGAF	
COc1ccc(-c2coc3cc4oc(=O)c(CC(=O)N5CCN(CCO)CC5)c(C)c4cc23)cc1	95595489	UNMSNIRXVHCOKT-UHFFFAOYSA-N	476.529	3.202	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)Cc1cccnc1)C[C@H](C)[C@H](OC)CN(C)C2=O	95680669	UBVQFSNAGHQSRL-XLNZFTOWSA-N	496.608	3.005	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)Nc1ccccc1	95711664	QITFFKXBMURUER-QMTMVMCOSA-N	491.386	3.228	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NC3CCCCC3)O[C@@H]1CO2	95892385	YLBMIRYNDDAMJN-CZTZKLFOSA-N	472.586	3.048	0	1	JGAF	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccc(-c2cccnc2)cc1)CC(=O)O	103299543	WQFCYJUKPPJLAC-VWNXMTODSA-N	459.546	3.246	0	1	JGAF	
NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@@H](Oc4ccc(C(F)(F)F)cn4)C1)[C@@H](C3)C2	142416692	ULKPWSTVTCXVOV-JJUJPKHYSA-N	453.461	3.370	0	1	JGAF	
CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1cnc(C#N)c(Cl)c1	146113296	OUPNRTCKENPPDU-KBXCAEBGSA-N	455.946	3.444	0	1	JGAF	
CCC[C@@]1(C(=O)OC)N[C@@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	169296646	QPSDGQWNXJKTCR-IQXSCUCBSA-N	494.544	3.068	0	1	JGAF	
CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)N[C@@H]4CCC[C@@H](C)[C@@H]4C)C3)cc2C[C@@H]1C	169341228	MWPIJFMACZFPTL-GQRZKWLESA-N	475.655	3.326	0	1	JGAF	
CO[C@@H]1CC[C@]2(c3c(NC(=O)c4nc(-c5ccccc5F)sc4N)cnn3C)CC[C@@H]1N2	169699470	JJMAOIUITOWJSJ-PGKMIFDNSA-N	456.547	3.273	0	1	JGAF	
O=S(=O)(c1ccccc1)N1CCN(C[C@H](NCc2ccccn2)c2ccc(F)cc2)CC1	198328951	BAJCLZTXGLOFCD-DEOSSOPVSA-N	454.571	3.058	0	1	JGAF	
O=C(OC1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1)c1ccc(Cl)cc1	202159059	ZGZUUMYEHHAASZ-HSZRJFAPSA-N	476.911	3.419	0	1	JGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@H](O)C5CCOCC5)[nH]c4c3)cc2)CC1	586915719	GVYHUXHKGKOYKN-VWLOTQADSA-N	477.609	3.065	0	1	JGAF	
COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCc1nnnn1C	587581010	FSMUUUPLDKPGIR-ZJSXRUAMSA-N	460.446	3.206	0	1	JGAF	
CS(=O)(=O)c1cc2c(nc1O)CCC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587606656	IOSFNORSOJJTCH-WMZHIEFXSA-N	453.472	3.090	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H]1OC(C)(C)O[C@@H]1CO[C@]21COC(C)(C)O1	587840255	XLJJGOGDVJUHGZ-ISUGSCCFSA-N	472.351	3.347	0	1	JGAF	
CCN1C(=O)[C@H](c2cc(O)n[nH]2)[C@@]2(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2ccccc21	962975937	NLAPCAKUTODOBI-BIFSNJIPSA-N	488.878	3.040	0	1	JGAF	
COc1ccc([C@@H]2CC(=O)C[C@]3(N[C@@H](C)Cc4c(OC)ccc(OC)c43)[C@@H]2n2cncn2)cc1	963604039	DMRZTEBKTHINEC-HFBHJMPZSA-N	462.550	3.421	0	1	JGAF	
COc1cccc(NC(=S)NC[C@@]23C=C[C@@H](O2)[C@H]2C(=O)N(c4ccccc4Cl)C(=O)[C@@H]23)c1	1857547673	HHLCZZUABXVMGX-FZONSQQESA-N	469.950	3.148	0	1	JGAF	
CC(C)CN1C(=O)[C@@]2(CC(=O)N(C)[C@@H]2c2ccccc2)c2cc(-n3cc(C(C)(C)O)nn3)ccc21	203470798	QEUCOAHKFFBDPP-SQHAQQRYSA-N	473.577	3.339	0	3	JGAF	
CN(C)C(=O)Cn1ccc2nc(C3CC3)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2c1=O	13736765	QHRSDSAEHHSTJO-UHFFFAOYSA-N	494.559	3.059	0	1	JGAF	
COc1cc([C@H](OC(C)=O)[C@@H]2C(=O)OC[C@H]2Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1OC	14676613	UECPLTGUDPDDQM-HVETUWLQSA-N	488.489	3.086	0	1	JGAF	biogenic
N=C(N)c1ccc2[nH]c(-c3cc([C@H](CC(=O)O)C(=O)O)cc(-c4cccc(O)c4)c3O)nc2c1	14956925	AQESQZZCMQJOJU-INIZCTEOSA-N	460.446	3.235	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O	82196537	GJRCYEALCZEIKO-NMIHRBCNSA-N	469.607	3.023	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCCSC)N(C(=O)Cc3ccccc3OC)C2)c1	82220911	ANHRKDNXVPPTDQ-PKTZIBPZSA-N	486.634	3.302	0	1	JGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CC(C)C	82235813	WZPNKAYJQRHKTQ-GOTSBHOMSA-N	486.657	3.201	0	1	JGAF	
CCc1nc2n(Cc3ccc(OC)cc3)c(=O)nc-2c2ncn(Cc3ccc(OC)cc3)c2n1	95582261	GLSRSZOYRFZQOS-UHFFFAOYSA-N	456.506	3.164	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95680602	AIQFTOWLBKOXQO-OJLQRUNKSA-N	485.556	3.431	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)NC1CCCCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95699341	GNEMVCAUOJBBOZ-XPKHAYSGSA-N	493.670	3.462	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95699772	KOEXOIIEHYSPGP-SELNLUPBSA-N	493.670	3.464	0	1	JGAF	
O=S(=O)(N[C@H]1CCN(Cc2ccc(OCCO)cc2)C1)c1cc(C(F)(F)F)ccc1Cl	95784677	YCFMOJWTWYTPRL-INIZCTEOSA-N	478.920	3.283	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cncnc1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95864894	YKGKFPNMNDSRJA-JXQFQVJHSA-N	483.613	3.221	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1	95899432	QASCAURSKJYGLB-FEGXGRLVSA-N	450.535	3.126	0	1	JGAF	
CC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@H](C2)N3CCCN2CCOCC2)cc2ccccc21	101633661	DFERKDOBDPAYJI-DHIUTWEWSA-N	466.626	3.030	0	1	JGAF	
COc1ccc(Br)c(C(=O)NN2C(=O)CS[C@H]2c2ccc(O)c(OC)c2)c1	103191394	UQDRFOZJGWYTTQ-SFHVURJKSA-N	453.314	3.091	0	1	JGAF	
O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4ccc5ccccc5n4)CC3)n2)S1	117826312	YDBHUKJIMGLZHY-BKUYFWCQSA-N	460.563	3.355	0	1	JGAF	
C[C@H](Oc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)n1)C(N)=O	142473374	PRNTWDYZFJXRDP-NSHDSACASA-N	462.384	3.186	0	1	JGAF	
Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)nn4C(C)C)n2)cc1CN1CC(O)C1	169709015	UVFZHIQEWCFGHT-UHFFFAOYSA-N	452.950	3.475	0	1	JGAF	
NC(=O)[C@H]1CCCN1CCO[C@H]1C[C@H]2C[C@H]1CN2c1ncnc2scc(-c3ccccc3)c12	223010868	SXACBQVAZISJSA-ZSXPUABSSA-N	463.607	3.292	0	1	JGAF	
CC1(C[S@@](=O)CCOC(=O)Nc2ccc3sc4c(c3c2)SCCNC4=O)COC1	299829509	KAJRTBVVDQITOF-LJAQVGFWSA-N	454.595	3.071	0	1	JGAF	
CCOC(=O)c1cc(C(=O)OCC)n(C[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1	587578974	CBKDTAAJYYKIDC-NLFFAJNJSA-N	480.473	3.363	0	1	JGAF	
NS(=O)(=O)c1cc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)ccc1Cl	587658933	WLJXJELUPJUTCA-UHFFFAOYSA-N	475.860	3.331	0	1	JGAF	
Cc1cccnc1[C@]1(c2cc(Cl)cc(Cl)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963217428	GBGHJUQBPMVVES-AXHZCLLHSA-N	482.371	3.470	0	1	JGAF	
N=C(N)CCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1	1772611088	BSFCRPXGOXKYHP-UHFFFAOYSA-N	474.859	3.426	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@@H]2CC[C@H](OC(=O)C=C[S@](C)=O)[C@@H](C)[C@]21C	2356395730	VIUDBOBKMBZVGZ-XWVQZPSWSA-N	464.580	3.366	0	1	JGAF	
C[C@@H]1C=CC(=O)O[C@@H]1C=C[C@](C)(O)[C@H](C[C@@H](O)C=CC=CC1CCCCC1)OP(=O)(O)O	2356716720	VVULKSCKRBKZQX-KHOWPEFISA-N	470.499	3.333	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCc1cccc(OC)c1OC	788778	PZTMVPQZLGRAMF-MDNMUHKOSA-N	452.551	3.473	0	1	JGAF	
CCCN1C(=O)C[C@@]2(C1=O)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12	13601208	JORKOEPCFSRJJY-JOCHJYFZSA-N	473.298	3.178	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(O)cc4)cc3)nc2n(CCC)c1=O	13806299	AOXCQJMAPNFAQR-UHFFFAOYSA-N	477.521	3.096	0	1	JGAF	
COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(CC4=Cc5ccccc5C4)CC3)[C@H]1CO2	26655841	AQDOXXILINNVJB-ATIYNZHBSA-N	461.562	3.073	0	1	JGAF	
O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1C[C@@H]2CC[C@H]1C2	27214616	GVQXXGAXPNKSFA-NEPJUHHUSA-N	489.315	3.350	0	1	JGAF	
O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccccc1	27842938	HHXMIWYEGYZWLB-ZEQRLZLVSA-N	485.540	3.242	0	1	JGAF	
CCCCOC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1	28099327	TWAJBWXGGFSVNE-UHFFFAOYSA-N	450.605	3.329	0	1	JGAF	
CSCC[C@H](NC(=O)c1cccc(CN(Cc2c[nH]cn2)C(=O)c2ccccc2)c1)C(=O)O	29570894	FFPUVADUWGYOLM-NRFANRHFSA-N	466.563	3.188	0	1	JGAF	
CCC(C)(CC)OC(=O)C[C@H](C)NC(=O)C1=NO[C@@H](C(O)(C(F)(F)F)C(F)(F)F)C1	36184813	BMCZMRJCAQTCOR-GXSJLCMTSA-N	450.376	3.004	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2c(c1)[C@@H](n1oc3ccc(Cl)cc3c1=O)[C@H](O)C(C)(C)O2	40950152	OINNSETUQQXMNK-UXHICEINSA-N	480.970	3.400	0	1	JGAF	
O=C(O)[C@H](CCNC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O	71329867	MXSMLNZOFUZNJN-OAQYLSRUSA-N	469.541	3.209	0	1	JGAF	
COc1ccccc1CCNc1nc(N2CC[C@H](NC(C)=O)C2)nc2cc(OC)c(OC)cc12	82128551	WUIPNGIMHCBJMA-SFHVURJKSA-N	465.554	3.025	0	1	JGAF	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1ccccc1F)C3	82196076	QZMVKELIKAAMRF-UHFFFAOYSA-N	466.435	3.204	0	1	JGAF	
CSCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1SC	82218400	FENKIUCBLMZFNG-AZUAARDMSA-N	459.637	3.473	0	1	JGAF	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](C)O	82218834	GMQHALKWUAKZMI-VEXUSMLFSA-N	491.588	3.380	0	1	JGAF	
CSCCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1	82220393	WXARLXVBUUYVRF-GOTSBHOMSA-N	489.682	3.194	0	1	JGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C(C)C	82237106	JGPKABSZDIJGSQ-VXKWHMMOSA-N	493.048	3.012	0	1	JGAF	
CN(C)C[C@@H](OC(=O)N1Cc2c(n[nH]c2NC(=O)[C@@H]2CCCCO2)C1(C)C)c1ccccc1	84708171	UESCTJSLTZCFEA-RBUKOAKNSA-N	455.559	3.408	0	1	JGAF	
CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1Cc1cc(F)ccc1F	95879287	MLPXQYWOTJXDTA-MHOPESGUSA-N	479.527	3.093	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N[C@H](C)c3ccccc3)O[C@H]1CO2	95892956	YBRLGVDHYMUGPQ-OITMPTDNSA-N	494.592	3.476	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NCC(F)(F)F	95899696	QOSCRPKJVNJJMK-ICSUOEFDSA-N	479.455	3.394	0	1	JGAF	
COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCn3cc(-c4ccccc4F)nn3)O[C@H]2CO)cc1	95906789	RHKONGSZIWJHSQ-ZEYPLWLESA-N	469.517	3.213	0	1	JGAF	
Cc1noc(C)c1NC(=O)N[C@H]1CC[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@H]1CO	95908109	PLXQZJRBLQQGKU-JLSDUUJJSA-N	485.368	3.335	0	1	JGAF	
NC(=O)c1cc(OCCCN2CC[C@H](O)C2)cc2c(NCc3ccc(C(F)(F)F)cc3)ncnc12	114346495	ABZAVSCYUMGVML-KRWDZBQOSA-N	489.498	3.195	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](N2C[C@@H]4C[C@H]4C2)CC3)c1	144664760	XYIKZWZXWMRAEI-NLJWQWLVSA-N	476.646	3.491	0	1	JGAF	
COc1ccc([C@@H]([C@H]2CCCN2)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)cc1F	144849507	SVRRIQDPELDWCV-RDGATRHJSA-N	479.556	3.385	0	1	JGAF	
COCCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OCC(F)(F)F)ncc1Cl	169705078	IZQWTEMRRWUXDU-UHFFFAOYSA-N	489.882	3.345	0	1	JGAF	
N#Cc1ccc(C(=O)Nc2ccc3c(c2)[C@]2(CCOC(N)=N2)c2cc(Cl)nc(F)c2O3)nc1	219779706	JFXAHGIBCYXVRC-JOCHJYFZSA-N	464.844	3.477	0	1	JGAF	
CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	586938621	WZFWYBJPIOEMCX-QGZVFWFLSA-N	496.680	3.203	0	1	JGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@H](N)Cc5cscn5)[nH]c4c3)cc2)CC1	587029950	VIQMHYWLQLGWIA-JOCHJYFZSA-N	489.649	3.304	0	1	JGAF	
CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(C(=O)OC)nc4[nH]2)cn3C2CC2)CC1	587173296	XPSOVUZPDWBYEY-UHFFFAOYSA-N	490.539	3.342	0	1	JGAF	
COc1cc(C)ccc1Oc1ccc(NC(=O)C[C@@H]2C(=O)N[C@H](c3ccccn3)N[C@H]2C)cn1	618012757	XHHZAEOEMFYEHG-READRUSDSA-N	461.522	3.337	0	1	JGAF	
COc1ccc(S(=O)(=O)NCC2(c3cccc4ccccc34)CC2)cc1N1CCNCC1	653724627	REFMUWXWBHUCRN-UHFFFAOYSA-N	451.592	3.268	0	1	JGAF	
COc1ccc([C@@](O)(CN[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)C(F)(F)F)cn1	1772575033	DFESDSVHRKLBHR-YHQOMNDMSA-N	475.475	3.075	0	1	JGAF	
Cn1cc(C2=CCCN[C@H]2COc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)cn1	1772646162	PFAGLGCJCZGZLA-INIZCTEOSA-N	483.978	3.294	0	1	JGAF	
COc1cc2nc(N3CCCN(C)CC3)[nH]c(=NC3CCN(C4CCCCC4)CC3)c2cc1OC	1857766154	BXJJSACWGMIIFQ-UHFFFAOYSA-N	482.673	3.420	0	1	JGAF	
CC=C(C)C(=O)O[C@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCO	2356574896	SEXSSDIJHDAZJS-CCLHPLFOSA-N	496.512	3.318	0	1	JGAF	
Cc1cccc2c1NC(=O)[C@H](CC(C)C)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O	786591	CGODJQINAUQVIZ-UKILVPOCSA-N	498.668	3.201	0	1	JGAF	
C[C@@H](n1cnc2cc(Br)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	841098	HRMGALKSLBVZTP-MPBGBICISA-N	476.281	3.178	0	1	JGAF	
CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC1CCCCC1	13833755	YXADZLOTFPFSML-VXKWHMMOSA-N	473.614	3.488	0	1	JGAF	
NCCCOCCCCOCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC1CCCCC1	13835270	HSEWWXUZYMVKRZ-VWLOTQADSA-N	491.673	3.058	0	1	JGAF	
CC[C@H](C)[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H](CCCN)N(Cc2ccccc2)C1=O	26383023	KTQOOKCCPZNHEW-WWPVKYPJSA-N	450.583	3.289	0	1	JGAF	
CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(N4CCC[C@@H](O)C4)nc3c2)n1	26501316	KQIRCFYMOINYJB-DBWMJRBXSA-N	468.579	3.119	0	1	JGAF	
CS(=O)(=O)N1CCC([C@H]2c3ccc(Cl)cc3C=C(N3CCNCC3)c3cccnc32)CC1	28568962	ZIGSEKZLCYCKCR-QHCPKHFHSA-N	473.042	3.255	0	1	JGAF	
COc1cccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NC4CCCCC4)[C@]34C=C[C@H]2O4)c1	34847402	FLHUQXFFPGXPOW-QWPPCQAFSA-N	495.620	3.279	0	1	JGAF	
C/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)CC/C=C(\C)CN1C(=O)c2ccccc2C1=O	36330522	QGRDFFXXOTYLEH-KIYZNAMYSA-N	459.328	3.182	0	1	JGAF	in-vivo
CC(C)NC[C@@H](Cc1ccc(Cl)c(F)c1)C(=O)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1	66258793	IWMNDKWFBRVRRR-FUHWJXTLSA-N	475.996	3.366	0	1	JGAF	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NC[C@@H](C)O	82219775	YNINATXURRNIAY-YHYVQYDKSA-N	469.582	3.327	0	1	JGAF	
CC(C)[C@H](NC(=O)c1nc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)no1)C(=O)O	84714108	WUDKOQMMWSVTSS-INIZCTEOSA-N	459.409	3.498	0	1	JGAF	
CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc([S@](=O)N(C)C)cc2)CC1	95580179	YDOYWLYWLCMJMN-MGBGTMOVSA-N	473.599	3.143	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@H](C)[C@H](OC)CN(C)C2=O	95599020	NNPXJSNOAUXSRD-DPOKWSEZSA-N	497.592	3.300	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1c(C)noc1C)CC31CN(CC2CC2)C1	95663618	HTPWLGLVWUSCKT-HXUWFJFHSA-N	465.554	3.326	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95711623	ZSALIRKJXPROPQ-LTKLHKGWSA-N	459.612	3.015	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@@H]3CCC[C@@H]2[C@@H]2c4cc(C)ccc4CCN2C3=O)cc(OC)c1OC	100405765	QSQVKKFKZQGQFF-VIZSFHNOSA-N	478.545	3.093	0	1	JGAF	
Cc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)N(C3CC3)C(=O)[C@H]24)cc1C	101198475	KGCNAULEANMBFN-NJWWVOPYSA-N	491.632	3.496	0	1	JGAF	
Cc1n[nH]c(C)c1-c1cccc(-c2cnc(N)c(C(=O)N[C@@H]3[C@H]4CC5C[C@@H]3C[C@](O)(C5)C4)n2)c1	101503487	HTGPODWEWOKZEB-OUKZJMTLSA-N	458.566	3.402	0	1	JGAF	
Cc1csc([C@](C)(O)c2nnc(NC(=O)c3ccn(Cc4c(F)cccc4F)n3)s2)n1	103283546	PNXJILROTGRTDU-IBGZPJMESA-N	462.507	3.334	0	1	JGAF	
CC[C@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149172706	LKAYCEHIZZCMRB-NQYLQCIDSA-N	465.520	3.191	0	1	JGAF	
CCc1nc(C(=O)NC[C@@H](O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccccc1	168333329	SUSGUHROFJZWAC-XMMPIXPASA-N	475.637	3.273	0	1	JGAF	
CNc1cc(N2C(=O)N(Cc3c(F)cc(OC)cc3F)c3ncccc3S2(=O)=O)cnc1OC	211190235	FRTWAZCPGVVGAL-UHFFFAOYSA-N	491.476	3.149	0	1	JGAF	
Cc1ccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@H]3COc4ncccc4O3)nc2=O)cn1	220178249	RTJYNOXYMNLOMC-FQEVSTJZSA-N	454.486	3.451	0	1	JGAF	
C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@H]1OC(=O)/C=C/CC/C=C/C=C\[C@@H]1C	238760863	OYOKHBHOTQDIPM-BVNRGDQASA-N	457.567	3.342	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc4c(cc3[nH]2)OCCO4)cc1	586952844	MNLCTMRGVJQNCE-SFHVURJKSA-N	488.566	3.187	0	1	JGAF	
O=C1C[C@](C[C@@H]2NCCC[C@@H]2O)(Cn2cnc3ccccc3c2=O)Oc2c1ccc1c2CCCC1	587524185	KODVISPXEYWYJO-IBGGVINMSA-N	473.573	3.183	0	1	JGAF	
Cc1nn(C)c(C)c1[C@@]1(CN2CCOCC2)N[C@H](C)Cc2ccc(F)c(Br)c21	587760377	YAGKUKQMGXXMOD-LRTDBIEQSA-N	451.384	3.049	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2cccc(Cl)c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962982232	WSPBTIDKPJLMOL-JLTOFOAXSA-N	458.244	3.246	0	1	JGAF	
COc1c2c(cc3c1[C@@H](CC(=O)C[C@@]1(C)NCCc4nc5ccccn5c41)N(C)CC3)OCO2	962987150	USZKYRMFBNMORX-NIYFSFCBSA-N	462.550	3.011	0	1	JGAF	
CN1CCc2c(Br)cccc2[C@@H]1[C@H]1CCN(C(=O)CNC(=O)OC(C)(C)C)C1	963289211	JRDXWFVLYPBAFU-LIRRHRJNSA-N	452.393	3.351	0	1	JGAF	
Nc1ncnc(N2CCN([C@H](CN3CCC3)c3ccc(C(F)(F)F)cc3F)CC2)c1-c1cn[nH]c1	1772643737	ZWUJBLYDNLAFPW-LJQANCHMSA-N	490.509	3.176	0	1	JGAF	
N=c1cc2c(S(=O)(=O)NCCNC/C=C/c3ccc(-c4cccnc4)cc3)cccc2c[nH]1	1857550144	GSOVNLJUPYGLEN-DUXPYHPUSA-N	459.575	3.291	0	1	JGAF	
Cc1c(C(=O)Nc2ccccc2)sc(NC(=O)c2ccc(S(C)(=O)=O)cc2)c1C(N)=O	1857567383	KDKMLFDPBQQBIH-UHFFFAOYSA-N	457.533	3.064	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)C(=C(O)OCC)[C@@H]1C(=O)OCC(=O)N[C@H](C)c1ccccc1	1857743041	DCGYPZVVLZQZKO-SZNDQCEHSA-N	458.511	3.141	0	1	JGAF	
CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)c1ccc(OCc2ccccc2)cc1	1911585561	DXLVFBACFMQSBK-ZCYQVOJMSA-N	482.625	3.102	0	1	JGAF	
O=C(Nc1ccc2c(c1)OCCO2)[C@H](C1CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	72137985	WRQOMIKNXTUNKU-NRFANRHFSA-N	462.472	3.411	0	3	JGAF	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2C(N)=O)CCC3)c1	13588563	ISKFTNYOWKXAPA-UHFFFAOYSA-N	455.989	3.272	0	1	JGAF	
Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C)N(C)C	13802639	PRLDSOUJDJOOFI-ZEQRLZLVSA-N	451.611	3.350	0	1	JGAF	
CN1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O	36175617	ICNDKJBTIDMYNN-QTJFZDIUSA-N	490.981	3.236	0	1	JGAF	
CC(/C=C/C(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](C)C[C@@H](C)C[C@@]1(C)O[C@@H]1C)=C\[C@@H](CO)CCO	36426406	AOHWBVWZGFQODA-YONAMVARSA-N	450.572	3.103	0	1	JGAF	
O=C1COc2ccc(Cl)cc2N1C[C@@](O)(Cn1cncn1)c1ccc(Br)cc1	45335673	XNSMFWZCVWOTDR-IBGZPJMESA-N	463.719	3.007	0	1	JGAF	
O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3[C@H]4CC[C@@H]3COC4)n2)cc1	64539438	JDISKXJUJCCGMT-SZPZYZBQSA-N	487.564	3.387	0	1	JGAF	
Cc1ccc2oc(=O)n(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)c2c1	87613112	LIWDYWLHGFRYPL-NYVOZVTQSA-N	484.626	3.243	0	1	JGAF	in-vitro
COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CCn2cc(-c3ccccc3OC)nn2)O[C@@H]1CO	95600623	RQHBGYFBWJICEJ-WPSZSDGUSA-N	481.553	3.083	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C	95679692	BREVZCHILCNKPX-MHPIHPPYSA-N	480.609	3.436	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1ccncc1)[C@H](C)CO2	95691676	PWNDPCFAFIGLCA-XLNZFTOWSA-N	496.608	3.467	0	1	JGAF	
Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	95701743	DKAYKVYVRAVKTF-JXQFQVJHSA-N	486.634	3.299	0	1	JGAF	
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)CNC)c(OC)cc2[C@@H](c2ccccc2)N1	147752097	QKLFEHQLFYSIDS-CLJLJLNGSA-N	487.666	3.336	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@H]2O)N(C(=O)c2c(-c3ccccc3)noc2C)C1	299878667	JNBKMAAXEHPJMS-GXRSIYKFSA-N	469.582	3.470	0	1	JGAF	
COc1ccc2c(c1OC)[C@](CCC(=O)O)(c1ccc3c(c1)N(C)C(=O)CO3)N(C)[C@H](C)C2	962563046	FIXMUQMDORDHPX-BZQUYTCOSA-N	454.523	3.044	0	1	JGAF	
COc1cc(OC)c([C@H]2[C@H](c3cccs3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC	1772570236	GHNOBPHHWDUEPX-SFTDATJTSA-N	474.560	3.293	0	1	JGAF	
COc1ccccc1N1CCN(CCCCCCN2C(=O)c3ccccc3S2(=O)=O)CC1	1857598696	JGZRPGFDKODUGU-UHFFFAOYSA-N	457.596	3.222	0	1	JGAF	
COC(=O)Nc1ccc2c(c1)CC[C@@]21NC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)C1=O	1857759188	UXSFHLRLCGUJTG-CBZJRKILSA-N	490.560	3.386	0	1	JGAF	
C[C@]1(O)CCN(S(=O)(=O)c2cccc(F)c2)[C@@H](c2ccccc2)[C@@H]1NC(=O)C1CCCC1	2356294099	OTGQSDPPUGYBES-FIXSFTCYSA-N	460.571	3.387	0	1	JGAF	
CC(=O)O[C@@H]1CC(=O)O[C@H]2C[C@@H](CCC(Cl)=CCC=C1C)O[C@@H]2[C@H](O)C=C(C)CC(=O)O	2356544402	OAWOFENLLWPBEQ-ISKJSYKVSA-N	470.946	3.412	0	1	JGAF	
CC1=C[C@H](CNC(=O)NC(C)C)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1	2356858070	FYAQGYCXIYMBEL-YTFSRNRJSA-N	456.655	3.245	0	1	JGAF	
CCN(C(=O)Cn1c(=O)n2nc(CCn3nc(C)cc3C)nc2c2ccccc21)c1cccc(C)c1	4143371	MGLZXMXWFDGTFH-UHFFFAOYSA-N	483.576	3.462	0	3	JGAF	
CCOC(=O)CSc1nc2cc(C(=O)N3CCCC3)ccc2c(=O)n1Cc1ccccc1	8680298	YYNWKMNVQAIPEI-UHFFFAOYSA-N	451.548	3.336	0	3	JGAF	
CCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC	36382337	SOQRWDYRWJEHSQ-KTIHBUSBSA-N	460.596	3.271	0	3	JGAF	
C[C@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1	61907814	YGDQAWBNRSNNSC-HXUWFJFHSA-N	468.909	3.146	0	3	JGAF	
COCC(=O)N(C)[C@H]1C[C@H]2c3[nH]c4cccc(-c5cccc(F)c5)c4c3CCN2C(=O)[C@H]1[C@H](C)O	203467401	HKVSKRPWRVDODF-OJFHNSJASA-N	479.552	3.274	0	3	JGAF	
O=C(NCCC(F)(F)F)C1=CN2CCN(Cc3ccccc3C(F)(F)F)C(=O)N=C2O1	205207126	QJTAYYGADQTIOF-UHFFFAOYSA-N	450.339	3.239	0	3	JGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](C(C)C)C(=O)N2	755987	QZCZPGSEEZDCFI-RPBOFIJWSA-N	498.668	3.120	0	1	JGAF	
COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCC(C)(C)CO)c(OC)c1OC	4045623	XYSHLTSPEAEIFB-RBBKRZOGSA-N	485.581	3.005	0	1	JGAF	
COc1cc(Br)c([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCO)cc1OC	4054944	SLNBGIGAEVZFHZ-IEBWSBKVSA-N	483.746	3.320	0	1	JGAF	
CC(C)N(C)c1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O	13526943	QQECRYRPSMHCPW-UHFFFAOYSA-N	466.973	3.009	0	1	JGAF	
N=C(N)c1ccc2[nH]c(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4cccc(O)c4)c3O)nc2c1	14956921	AQESQZZCMQJOJU-MRXNPFEDSA-N	460.446	3.235	0	1	JGAF	
COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(CC4=Cc5ccccc5C4)CC3)[C@@H]1CO2	22930632	AQDOXXILINNVJB-NVQXNPDNSA-N	461.562	3.073	0	1	JGAF	
CCCOc1ccc(-c2ccc(OC[C@H](CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1	29334708	DDXMPPFUPDTKNK-IBGZPJMESA-N	455.511	3.068	0	1	JGAF	
CC[C@H](NC(=O)c1nc2ccccc2n1Cc1ccccc1)C(=O)N1CCN(c2ccncc2)CC1	40949289	JBYAAIASXHWJON-QHCPKHFHSA-N	482.588	3.337	0	1	JGAF	
Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(Cl)cccc2c1=O	59854954	XVBPOYYIPRSULQ-UHFFFAOYSA-N	462.985	3.457	0	1	JGAF	
Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2nc(-c3ccc(F)cc3)oc2n1	66100741	XMDQAICFEBPNJK-UHFFFAOYSA-N	482.903	3.387	0	1	JGAF	
COC(=O)[C@H](C)NC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1	82070880	CPTHACLEXSOLGO-HNNXBMFYSA-N	468.535	3.491	0	1	JGAF	
O=C(N[C@@H](COCc1ccccc1)C(=O)N1CCCNCC1)c1csc(Nc2ccccc2)n1	82086088	UOBJLAFJJNKQOO-NRFANRHFSA-N	479.606	3.024	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1	82199461	YOSVIEKHEVBPCL-GMQQYTKMSA-N	491.632	3.419	0	1	JGAF	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](C)CO	82208327	PIOILYPCMXZZRQ-WTOYTKOKSA-N	469.582	3.327	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C	95691263	OBNHYLURRDQSSE-IXFSTUDKSA-N	460.619	3.433	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cc(F)cc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21	95888482	RHORCFGZVVYMBQ-POAQFYNOSA-N	460.433	3.072	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3Cl)O[C@@H]1CO2	95889044	YRVQYQNJCKOUJE-JMUQELJHSA-N	485.968	3.386	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccc(Cl)cc3)O[C@@H]1CO2	95892287	BALJBLZYDGZLCK-UNWVZKJWSA-N	485.968	3.386	0	1	JGAF	
O=C(CC1CC1)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2	95900426	HDZKHFXEQLFVHO-FNIBFVHZSA-N	476.573	3.395	0	1	JGAF	
CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NC[C@H](O)c1ccccc1	96921495	ALOQZUDFDZKOBI-VXKWHMMOSA-N	457.596	3.238	0	1	JGAF	
Cc1nn(-c2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2Br)c(=O)n1C(F)F	103172115	WNAMLUBYHBAXQK-UHFFFAOYSA-N	471.233	3.383	0	1	JGAF	
Cc1c(C(=O)NS(C)(=O)=O)sc2ncnc(Nc3ccc(F)cc3OC(CF)CF)c12	169708367	ZECAMIPFWUXEIB-UHFFFAOYSA-N	474.486	3.258	0	1	JGAF	
O=C1C(=O)N(C[C@@H](CO)NCCNc2ccnc3cc(Cl)ccc23)c2ccc(Cl)cc21	299835826	XWHQDIZDODMYSF-HNNXBMFYSA-N	459.333	3.134	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O	299882222	PJBIFAIKHAMEKV-OFEDESEKSA-N	497.504	3.234	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)NCc3nc4c(Br)ccnc4[nH]3)cccc12	586941305	JMVXHDHEUQZMNO-UHFFFAOYSA-N	460.357	3.418	0	1	JGAF	
CN(C)CCOc1ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2c1	586950700	ALLLLCONYJQEAS-UHFFFAOYSA-N	479.400	3.374	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCO3)N[C@@H](C)Cc2ccc(F)c(Br)c21	587834277	KPGRTJGNRKTBBU-WIUDPPPLSA-N	464.287	3.227	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)N(C)CC(=O)O)cc2)N1	587839488	HILMLHIKOONGEH-ODXCJYRJSA-N	485.375	3.091	0	1	JGAF	
COc1cc2c(cc1OC)[C@@H](c1c(N3CCSCC3)nc3ccccn3c1=O)N(C)[C@@H](C)C2	962643471	XIGVOIYJJNIMKY-HJPURHCSSA-N	466.607	3.231	0	1	JGAF	
COCCOCCOCCOCC[C@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963177302	CUPHYJACUANZMW-MSOLQXFVSA-N	469.884	3.085	0	1	JGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1c1cccc(Br)n1	963706078	UEQVIUZNOSLGEJ-VCOUNFBDSA-N	496.361	3.047	0	1	JGAF	
Cc1c(C(=O)N2CCC(c3nc(-c4cccnc4)cs3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857608393	KGTQISVDSCUTHM-UHFFFAOYSA-N	486.561	3.055	0	1	JGAF	
C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(=Nc3cccc(O)c3)[nH]c1[C@H]2CC(=O)NC1CC1	2356309905	XEDOSMWTNFRITL-XZCONOBCSA-N	471.623	3.098	0	1	JGAF	
Cc1cccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c12	19826446	NMTYHNHCJCJIAQ-XUZZJYLKSA-N	456.550	3.150	0	3	JGAF	
CCC/C=C/c1ccc(CN2[C@H](C)C(=O)N(Cc3cn(Cc4ccco4)nn3)CCS2(=O)=O)cc1	61923752	PGXUJKBSFTVXKZ-ZEZYUPADSA-N	497.621	3.295	0	3	JGAF	
O=C(C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1cccc(C(F)(F)F)c1	199718396	FNSPKUSRMJDZDV-UHFFFAOYSA-N	494.413	3.440	0	3	JGAF	
CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	4050844	CUHALVCYCFGNCX-LFUWLEDKSA-N	456.539	3.327	0	1	JGAF	
COc1cc(Br)c([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCO)cc1OC	4054946	SLNBGIGAEVZFHZ-PKOBYXMFSA-N	483.746	3.320	0	1	JGAF	
CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2c(F)cccc2Cl)C1	4080966	CYZRQBCZXHJUKO-YTJPUZGESA-N	472.948	3.374	0	1	JGAF	
COc1cccc(CN2C(=O)N[C@](C)(C3CCN(Cc4cccc(O)c4)CC3)C2=O)c1OC	11996029	SNFMUFCJXKQHBU-RUZDIDTESA-N	453.539	3.132	0	1	JGAF	
Cc1cc(C)n2nc(C(=O)NC[C@@H]3Cc4cccc(-c5ccc(S(C)(=O)=O)cc5)c4O3)cc2n1	12048942	ZXNQRAAAKQIMBS-IBGZPJMESA-N	476.558	3.150	0	1	JGAF	
NCCC[C@@H](N)C(=O)N[C@H](CCc1ccccc1)c1nc(C(=O)Nc2cnc3ccccc3c2)co1	13587020	HKCOWSDJXXGYSU-FYYLOGMGSA-N	486.576	3.331	0	1	JGAF	
COc1cc(C(=O)O[C@H]2C[C@H]3C[C@@H](OC(=O)c4ccccc4)[C@@H](C2)N3C)cc(OC)c1OC	14590307	KLRFPOWAXHODOU-VNTMZGSJSA-N	455.507	3.330	0	1	JGAF	biogenic
N=C(N)c1ccc2[nH]c(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4ccc(CO)s4)c3O)nc2c1	14956966	SJGULTNSVMNQTN-CYBMUJFWSA-N	480.502	3.083	0	1	JGAF	
CN[C@H](CC(C)C)C(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@@H]2C1	25204449	YURXMOCUAPSCRA-IMRHEYAYSA-N	466.557	3.168	0	1	JGAF	biogenic
CC(=O)N1CCCC[C@@H]1C(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1	27992332	BWQYCUPCQXPEBS-ILBGXUMGSA-N	467.013	3.468	0	1	JGAF	
O=C(COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1)NCc1ccc(Cl)cc1	29468999	YTSAPMCAWCFLKN-JOCHJYFZSA-N	484.980	3.444	0	1	JGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C1(C2)OCCO1	40395337	PDYTZVLHJHZVEC-UZLBHIALSA-N	489.560	3.122	0	1	JGAF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccnc5F)C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	40566100	FVNYHVCYUWRLOS-SJKAXTPPSA-N	495.595	3.098	0	1	JGAF	
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CC[C@@H](O)C2)c1	40935615	UYNLBQQMXURQEN-CRAIPNDOSA-N	487.519	3.315	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)OC2CCCC2)CC[C@@H](N[C@@H]2CCOC[C@@H]2F)C1	66098430	GUJFTIKXJGHRCG-DMHYIKRGSA-N	465.610	3.262	0	1	JGAF	
COc1cc(CCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(N)c2)cc(OC)c1OC	66157090	XAGPISNWGGUKIZ-FQEVSTJZSA-N	492.594	3.014	0	1	JGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1[C@@H](C)CC	82166154	VFQYVXVHICTCHI-OYDLWJJNSA-N	486.657	3.201	0	1	JGAF	
O=C(NCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1	95596003	CKIBNNYWZAXTRH-UHFFFAOYSA-N	469.467	3.388	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1ccccn1)[C@H](C)CO2	95681075	MPEVNWIAVMXUGU-PNCHPQGNSA-N	482.581	3.077	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1ccncc1)[C@H](C)CO2	95687308	GWCWPZHEBBSOFV-YZZKKUAISA-N	482.581	3.077	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1cccnc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95692272	IERCBNABLGDWRK-IMWIBFENSA-N	496.608	3.467	0	1	JGAF	
CCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@@H](CO)O1	95903134	KFOACEMMMUKWEO-AIVLZAJPSA-N	457.502	3.380	0	1	JGAF	
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(O[C@H]3CCCO3)cc21	96282237	XDRYMCZEGOPGHQ-UCKMRUJXSA-N	476.520	3.002	0	1	JGAF	
C[C@H](Sc1nc(N)c(C#N)c(-c2ccc(OCCO)cc2)c1C#N)c1cccc(C(N)=O)c1	113377713	PRQHDJVUYYXVOP-AWEZNQCLSA-N	459.531	3.397	0	1	JGAF	
CN(CCO)CCCOc1cc(C(N)=O)c2ncnc(NCc3ccc(C(F)(F)F)cc3)c2c1	114347921	RJFSYEBDEDYXHJ-UHFFFAOYSA-N	477.487	3.053	0	1	JGAF	
O=C(C[C@@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)NCCO	169356498	IGHLVEHMNFDNAF-UVXDRDHKSA-N	496.579	3.240	0	1	JGAF	
C[C@H](CCC[C@H](CO)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	169621722	WJAIFDIPOPXOPB-WBYPBBSPSA-N	466.659	3.447	0	1	JGAF	
O=C(O)C1=C(O)[C@H](C(=O)O)[C@]23CCCCCCCCCC[C@@]12[C@@H](C(=O)O)C(O)=C3C(=O)O	195480392	ZMKPCPGPHSPHTG-QINIBOFNSA-N	452.456	3.096	0	1	JGAF	
COCCN1CCN([C@@H](CN2CCC(C(=O)Nc3ccccc3)CC2)c2ccccc2)CC1	198338328	KMUPYGQPYFZKFP-SANMLTNESA-N	450.627	3.342	0	1	JGAF	
Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N4CCCC4)c3O)c(=O)c2=O)C2(C)COC2)o1	207330217	LWAYZIXMFPORDQ-QHCPKHFHSA-N	465.506	3.059	0	1	JGAF	
CC(C)Oc1ncccc1-c1nc(C(=O)Nc2cnn(C)c2[C@@H]2CC[C@@H](N)[C@H](F)CO2)cs1	221396399	NORKFCMFHMRSAV-RKVPGOIHSA-N	474.562	3.495	0	1	JGAF	
CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(C(=O)N5CCC(O)CC5)c4)nn23)cc1	299840967	XBHBVSMVYIKGGT-UHFFFAOYSA-N	476.558	3.064	0	1	JGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1[C@H](C)CC	299881029	NGEPNIUYJQLIBK-ZFJSRUIDSA-N	486.657	3.201	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c1	586930583	MHCVWZFUVBXIGZ-UHFFFAOYSA-N	480.598	3.226	0	1	JGAF	
CCOC(=O)c1cc(Br)c2[nH]c(CCc3ccc(S(=O)(=O)NC)cc3)nc2c1	586946264	IHUNLWRLRYZJNS-UHFFFAOYSA-N	466.357	3.195	0	1	JGAF	
CCN(CC)C(=O)CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21	587596599	RVTJGSVWSYQSCX-HOFKKMOUSA-N	472.497	3.464	0	1	JGAF	
C[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1=O	653716317	DGWDNZHZPVHEAC-MBSDFSHPSA-N	495.382	3.083	0	1	JGAF	
Cc1cnc2c(N)c(C(=O)NCCc3ccc(N4C[C@@H]5CC[C@H](C4)N5)c(Cl)c3)sc2n1	1857537352	LQMMGNMDUZEDGU-GASCZTMLSA-N	457.003	3.148	0	1	JGAF	
COc1cc(/C=C/C(=O)NCCCNC(=O)C23CC4(N)C[C@@](C)(C2)C[C@@](C)(C4)C3)ccc1O	1857565408	UZCLMILZHLIKLM-MYXMQPRYSA-N	455.599	3.114	0	1	JGAF	
Clc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccnc3)[nH]c2c1	1857762349	CNGYHBQKVYCFIB-UHFFFAOYSA-N	461.917	3.189	0	1	JGAF	
CC1=C[C@H](CNS(=O)(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1	2356307568	CUMWTXMKCBUNOV-MZKRTTBSSA-N	465.635	3.123	0	1	JGAF	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@]3(O)[C@@H]4C[C@@H]5OC(=O)CC=CC5=C(C)[C@@H]4CC[C@@]32C)C1	2356773788	IPKOELXELPUFEK-GYGXVNENSA-N	486.605	3.270	0	1	JGAF	
CN(C)c1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@H]4CNS(=O)(=O)c3cccs3)n(C)n2)cc1	2356843999	NRLWVMJXUQXFFF-SESVDKBCSA-N	485.679	3.371	0	1	JGAF	
CCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO	13656821	GEWWULUJMJFQQA-WFXMLNOXSA-N	454.361	3.057	0	3	JGAF	
Cc1ccc(S(=O)(=O)N2CC=CCN(S(=O)(=O)c3ccccc3Br)CC2)cc1	61944756	WSIGBAITYHUYGS-UHFFFAOYSA-N	485.425	3.009	0	3	JGAF	
CC(C)(C)c1ccc(Cn2[nH]nc3c(=O)nc([C@H]4CCCN(C(=O)c5ccco5)C4)nc2-3)cc1	104179488	VNMBTYTZMXJRMI-KRWDZBQOSA-N	460.538	3.425	0	3	JGAF	
CCC(CC)CN1CCC(S(=O)(=O)CCCOc2ccc3nc4[nH]c(=O)[nH]c4cc3c2)CC1	3783589	DSWODBLCDGAJAW-UHFFFAOYSA-N	474.627	3.489	0	1	JGAF	
Cc1ncccc1OC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC(C)(C)CN12	13982552	HALZQAXQAZGUEO-KRWDZBQOSA-N	468.579	3.063	0	1	JGAF	
C[C@@H]1CCN2C[C@@]34C[C@@]5(C(=O)Nc6c7c(cc(O)c65)OC(C)(C)C=CO7)C(C)(C)[C@@H]3C[C@@]12C(=O)N4C	14637265	RLPOLRXLEOHOIK-QILBRCSFSA-N	493.604	3.387	0	1	JGAF	biogenic
COc1cc2cc(OC)c1OCCOCCOc1ccc(cc1)[C@H](OC(C)=O)[C@H]2OC(C)=O	28954126	ZJKAGLLRQIOJML-GOTSBHOMSA-N	460.479	3.400	0	1	JGAF	
CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	34847381	XLWAZPOTNYVSEM-UEAAIXTMSA-N	481.593	3.032	0	1	JGAF	
OC[C@H]1O[C@H](n2c(SCc3ccccc3)nc3nc4cc(Cl)c(Cl)cc4nc32)[C@H](O)[C@@H]1O	49014296	QNYKPMBYBADSLV-VIPLHTEESA-N	493.372	3.190	0	1	JGAF	
COc1cc2nc(NC[C@@H](O)CO)nc(NCCc3ccc(Cl)cc3Cl)c2cc1OC	82131828	BDPUHRMEGZHSNJ-CQSZACIVSA-N	467.353	3.374	0	1	JGAF	
CC(C)CC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NCc2ccccc2)C1	82201148	JPPDCRROWPDIMN-UHFFFAOYSA-N	487.560	3.232	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccccn1)CC31CCN(C(=O)C2CCC2)CC1	95666539	DBSIRZLADVDUQO-QHCPKHFHSA-N	488.588	3.421	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3cccc(F)c3)O[C@@H]1CO2	95668466	YZVLUIVENWBJFS-KAGYGMCKSA-N	455.486	3.194	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C	95679716	SXVAQUNRXWTBNN-HYFFOGBASA-N	486.638	3.498	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccnc1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95680786	BQGUFPTYIISMOH-GLDPYIMESA-N	468.598	3.436	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1nccs1)[C@@H](C)CO2	95686762	ZZMCFFRZGQWNAI-WWMYMODYSA-N	474.627	3.498	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC1=O	95834639	OWJOIEFDHRCHNY-JLHGSKIFSA-N	499.574	3.458	0	1	JGAF	
COc1cc(NC(=O)C2CCC(C/N=c3\c(N4CCC(C)CC4)c(O)c3=O)CC2)cc(OC)c1	102061384	FQLFXIXQTSLRPN-HPNDGRJYSA-N	469.582	3.227	0	1	JGAF	
Cc1ncnn1CC(=O)N1CCN(c2sc(C(F)(F)F)nc2-c2nc3ccccc3[nH]2)C[C@H]1C	143804062	KLJAEYXMUWYWNT-GFCCVEGCSA-N	490.515	3.342	0	1	JGAF	
C[C@H](NC(=O)[C@@H]1C[C@H](N)CN1C(=O)Nc1cn(C(N)=O)c2ccccc12)c1cccc(Cl)c1	143936559	FUYHGAXBZJVZTC-RISOHXOYSA-N	468.945	3.032	0	1	JGAF	
COc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c(F)c1F	148385007	JKYZUIVJDBKRPN-FQEVSTJZSA-N	489.504	3.078	0	1	JGAF	
Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(CN6CCC(O)CC6)cc5[nH]4)c3N)ccc2[nH]1	150138253	KUVWKWBBXWESBE-UHFFFAOYSA-N	469.549	3.308	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2Cl)[C@H](N)CC3)c1	199979315	PKWZWQUEZRSYIO-RBBKRZOGSA-N	475.014	3.031	0	1	JGAF	
NC(=O)[C@H](CC1CC1)NC(=O)c1ccc(N(CC(F)(F)F)CC(F)(F)F)c(OCC2CC2)n1	205937383	KRLBOEDOBAFHTI-AWEZNQCLSA-N	482.425	3.185	0	1	JGAF	
O=S(=O)(c1ccc2nc(/C=C\c3cccc(I)c3)[nH]c2c1)N1CCOCC1	587184108	NTRNJCTZAUWXLW-DAXSKMNVSA-N	495.342	3.359	0	1	JGAF	
COc1ccc(-c2nnc(-c3ccc4nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c4c3)o2)cc1	587202784	GTFKTDHTPZATBW-IBGZPJMESA-N	462.510	3.367	0	1	JGAF	
CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587340391	HKSLQCBQBNBSHZ-JLRUASKGSA-N	482.464	3.171	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2C2(N1)c1c(N)ccc(N)c1C(=O)c1c(N)ccc(N)c12	587744586	HKFJMXOUSSEAGM-VIFPVBQESA-N	482.357	3.288	0	1	JGAF	
CCCCN1C(=O)NC(=O)[C@@H]2[C@H]1N[C@@H](CSc1nn(-c3ccccc3)c(=S)s1)N2CCC	618013101	IEBZNWISOAWKTG-IKGGRYGDSA-N	492.696	3.443	0	1	JGAF	
Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc3c(c2)OCCO3)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21	653823164	PYXMMRBAANKSRJ-SUEDTNBFSA-N	497.588	3.375	0	1	JGAF	
Cc1cc2c(cc1O)[C@]1(N[C@H](C(=O)O)C2)[C@@H](N)CCc2ccccc2[C@H]1CC(=O)OC(C)(C)C	963493737	WTAGGGWUMNRHIO-XRVDZLCPSA-N	466.578	3.284	0	1	JGAF	
Cc1cc2c(cc1O)[C@](c1ccc(Br)cc1)(C(C)(C)n1cncn1)N[C@H](C(=O)O)C2	963521343	BCLIBRMEDZIDJH-PGRDOPGGSA-N	471.355	3.332	0	1	JGAF	
COc1ccc([C@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O[C@H]2CO)cc1OC	1772644499	CIKYRXSZZACYFL-SQJMNOBHSA-N	494.452	3.467	0	1	JGAF	
COCCNC(=O)C[C@@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO	2356311860	UAAMIMXIGBMEFK-NHAFKXPNSA-N	495.686	3.086	0	1	JGAF	
CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](O)[C@H](OC(=O)C=C(C)CC(=O)O)C[C@H](C)[C@H]2[C@]1(C)C(=O)CCO	2356537368	PRBYUWKAOZFGIV-XYRBYYIFSA-N	450.572	3.142	0	1	JGAF	
COc1ccc([C@H]2C[C@H](C(F)(F)F)N3NC(C(=O)NCc4cn(C)nc4C)=C(Cl)C3=N2)cc1	104009974	BNSPLEYAQFCJKF-HZPDHXFCSA-N	482.894	3.098	0	3	JGAF	
COc1cc(C(=O)N[C@H]2C[C@@H]3CC[C@H](C2)N3CC(=O)Nc2ccccc2)cc(OC)c1OC	263590283	HKKGFCHIHPHJLM-OWZKRDHZSA-N	453.539	3.076	0	3	JGAF	
COCOCCOc1cc(OC)ccc1C[S@](=O)c1ncccc1C(=O)Nc1ccncc1	13605351	MXJKLCWIOKJODM-MGBGTMOVSA-N	471.535	3.045	0	1	JGAF	
CCc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1	13801176	XGLHQQJIAXWDRG-UHFFFAOYSA-N	455.584	3.238	0	1	JGAF	
COC[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CCN2CCOCC2)c2c(OC)cccc12	13817379	CPAVWMMFAQHLSS-QFIPXVFZSA-N	465.594	3.278	0	1	JGAF	
O=C(NN1CCCCC1)C1=NS(=O)(=O)N(Cc2ccccc2)C(c2ccc(Cl)cc2)=C1	28876347	PQHMHJIMVSLJDC-UHFFFAOYSA-N	458.971	3.400	0	1	JGAF	
O=C(C(=O)N1CCN(C(=O)c2sccc2Br)CC1)c1c[nH]c2cccc(F)c12	45252927	LVWFNIWBXXXZBA-UHFFFAOYSA-N	464.316	3.298	0	1	JGAF	
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(CC)c(OCCCOC)c1)C(C)C	62188934	ARBJTFAFEPWZAO-QDSKXPNFSA-N	493.689	3.146	0	1	JGAF	
CC1(C)CC(NC(=O)C(=O)Nc2ccc(-n3cc(CCc4ccccc4)nn3)cc2)CC(C)(C)N1	66258907	RHEWFIPGMOTHDL-UHFFFAOYSA-N	474.609	3.416	0	1	JGAF	
COc1cc2nc(N(C)CCN(C)C(=O)CCc3ccc(F)cc3)nc(NC[C@H](C)O)c2cc1OC	82119828	VYSPUZYMAINXTC-KRWDZBQOSA-N	499.587	3.106	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccc(OC)cc1OC	82193825	MVZWEXNHKQPIQO-FABLYQSXSA-N	452.551	3.473	0	1	JGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C(C)C	82237104	JGPKABSZDIJGSQ-YADHBBJMSA-N	493.048	3.012	0	1	JGAF	
O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1cccc(OC(F)(F)F)c1	95561704	CBQSIPVLKFOABM-UHFFFAOYSA-N	456.442	3.444	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)Cc1cccnc1	95729863	GZXGVCWGUQOPSM-JXQFQVJHSA-N	450.583	3.396	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C)CC31CCN(S(=O)(=O)c2cccc(F)c2)CC1	95864684	LTVLHXCRMALQHJ-OAQYLSRUSA-N	473.570	3.017	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1	95891786	ZICSOVZFIWRYCS-UZKOGDIHSA-N	457.571	3.112	0	1	JGAF	
CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)C[C@@H]2CCC(=O)O)c(Cl)c1	96272831	LFOHBDSRHUWYRY-KRWDZBQOSA-N	460.918	3.499	0	1	JGAF	
CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cn(C)cn5)nc4c32)CCO1	96907416	IGRNPARNLSUQKX-HOTGVXAUSA-N	459.510	3.469	0	1	JGAF	
COc1ccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)c3ccc(OC)cc3)cc2)cc1	100101592	SHXVWUCTRLLQOE-QEIWAGNOSA-N	450.560	3.499	0	1	JGAF	
CCOC(=O)[C@@H]1[C@H](c2ccc(C)cc2)N(N=O)[C@H](c2ccc(C)cc2)[C@H](C(=O)OCC)S1(=O)=O	103210885	QKPWVFBYPJDGJQ-COPRSSIGSA-N	488.562	3.361	0	1	JGAF	
CN(CCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](N1CCC1)CC2)S(=O)(=O)c1cnn(C)c1	143483519	WYFZRBZOSBRJCK-RRPNLBNLSA-N	494.661	3.466	0	1	JGAF	
CC1(C)c2[nH]nc(NC(=O)c3ccc4ccccc4n3)c2CN1C(=O)N1CCN2CCC[C@H]2C1	148991961	SBWOFCSNBDTEBS-KRWDZBQOSA-N	459.554	3.161	0	1	JGAF	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)Cc2ccccc2C1=O	169341664	GMWABJAHJYXJEA-DNVJHFABSA-N	460.530	3.229	0	1	JGAF	
Cn1cnc(S(=O)(=O)N2C[C@H](c3cccnc3)[C@@H](Nc3cccc(C(F)(F)F)c3)C2)c1	225923218	CEXHRJBERMDZKE-MSOLQXFVSA-N	451.474	3.103	0	1	JGAF	
CC1(C)CC(C(=O)N2CCN(c3noc(-c4cc(F)c(OCC(=O)O)cc4Cl)n3)CC2)C1	299838265	UEHVPZKWNVELOP-UHFFFAOYSA-N	466.897	3.077	0	1	JGAF	
COc1ccc2nc([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2n1	586944699	YDANVAMBJMPROF-SFHVURJKSA-N	482.610	3.334	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(-c4cccc(CN)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587247095	VGYDDIOUJMFASC-UHFFFAOYSA-N	488.573	3.287	0	1	JGAF	
C[C@]1(c2c[nH]c(C(=O)N3CCC[C@@H](CO)C3)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587589137	NRRNFHHRKHCMCN-XRWSKCOISA-N	462.502	3.442	0	1	JGAF	
COC(=O)CC(CC(=O)OC)(C(C)=O)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587809002	PPOJMCQXTCPSGJ-WYRIXSBYSA-N	458.324	3.039	0	1	JGAF	
COc1cc2c(cc1OC)[C@]1(C3=C(C(C)(C)C)NN(C(N)=O)[C@]3(O)c3ccccc31)N(C)[C@H](C)C2	962570073	MZEVYSHZIWNRHN-ORRKUNGNSA-N	478.593	3.182	0	1	JGAF	
C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)nc4)nc32)c1	1772573727	HQJGUOBOSQTPHO-UHFFFAOYSA-N	496.575	3.104	0	1	JGAF	
O=C(c1cc(F)ccc1-n1nccn1)N1C[C@@H]2CN(c3nc4cc(Cl)ccc4o3)C[C@@H]2C1	1772578506	TXMFSJMVKQJJOQ-OKILXGFUSA-N	452.877	3.409	0	1	JGAF	
O=C(NCCC(=O)N1CCOCC1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1	1772628937	HUGDJEZDNLQBHS-UHFFFAOYSA-N	474.439	3.420	0	1	JGAF	
O=C(NCc1ncc(F)cc1F)c1csc(CCNCCc2nc3ccc(F)cc3[nH]2)n1	1857592732	DKJAWLMYMOUOKP-UHFFFAOYSA-N	460.485	3.137	0	1	JGAF	
CNCC(=O)N[C@H]1CCN2C(=O)c3cc(C=Cc4ccc(C(C)(C)C)cc4)ccc3NC(=O)[C@@H]2C1	2356850535	PQWWYCHIHLAXNR-URXFXBBRSA-N	474.605	3.415	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc2ncc(-c3cccnc3)cc2C1=O	61922582	QEFIWTATKKSUON-YTZAWJCFSA-N	492.551	3.275	0	3	JGAF	
CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCN2CCOCC2)cc1	771997	IWDAGINXWYZDNA-JTHBVZDNSA-N	457.958	3.279	0	1	JGAF	
C[C@@]12C(=O)N(c3cccc(C(=O)NC[C@@H]4CCCO4)c3)C(=O)N1CCc1c2[nH]c2ccccc12	2112106	GKMDVMVXSOLSCD-HFJWLAOPSA-N	458.518	3.317	0	1	JGAF	biogenic
CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCN1CCOCC1	4212451	LQHGERQERAJPBH-VXKWHMMOSA-N	477.602	3.175	0	1	JGAF	
CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1	4215427	ZTSIAGZNWMIUOW-MTNREXPMSA-N	475.586	3.463	0	1	JGAF	
NC(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2cc4c(cc2Cl)OCO4)CCO3)C1	11872017	PVNAGCABKCIXEX-KRWDZBQOSA-N	457.958	3.161	0	1	JGAF	
O=C(O)C[C@H]1c2ccccc2C(=O)N(CC(=O)NCc2nc3ccccc3[nH]2)c2ccccc21	13437643	JRWUZTRTAIUEDR-IBGZPJMESA-N	454.486	3.446	0	1	JGAF	
CN(CC(=O)N[C@H](CC(=O)O)C1CCCCC1)C(=O)c1ccc(NC(=O)NCc2ccccc2)o1	13441598	QXTGFJRJOCFBHX-LJQANCHMSA-N	484.553	3.213	0	1	JGAF	
O=C(CCc1ccccc1)Nc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1	13782128	RFJQDANCBUZHLP-UHFFFAOYSA-N	464.499	3.217	0	1	JGAF	
COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)CC(C)(C)C)C[C@H]2C(=O)N3)c(OC)c1	25207091	WMUHGYYIYVQSDO-NRFANRHFSA-N	465.550	3.412	0	1	JGAF	biogenic
CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)/C=C/c1ccccc1)C(C)C	28221967	HDQPLPMETHVQRE-RBBYZGPNSA-N	458.599	3.220	0	1	JGAF	
CCOCCn1nc(CC)c2nc(N(C)C3CCN(C)CC3)nc(Nc3cc(C)ccn3)c21	49113310	HRRIBNWFHPLPLR-UHFFFAOYSA-N	452.607	3.403	0	1	JGAF	
CN(C)CCOCCOC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1	82085474	AMWYRZWOXOEGAL-SFHVURJKSA-N	451.976	3.190	0	1	JGAF	
O=S1(=O)N=C(O)c2ccc(NC(=S)Nc3cccc(I)c3)cc21	84596760	OACKYXMBVPWPAH-UHFFFAOYSA-N	459.290	3.107	0	1	JGAF	
O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc5c(c4)OCCO5)CC3)c(F)cc2c1=O	95576797	BWYFHPNNADPKBW-UHFFFAOYSA-N	479.508	3.267	0	1	JGAF	
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	95635970	IXVMHGVQKLDRKH-NWSMDOPTSA-N	480.686	3.390	0	1	JGAF	in-vitro
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCCC1)CC31CN(Cc2nccs2)C1	95665971	NKWRKLIGRFCWRO-FQEVSTJZSA-N	466.607	3.452	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(C)=O)[C@@H](C)CO2	95687576	ZJIVHRAPWDFJSP-RPPIVITFSA-N	497.592	3.300	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)NC[C@@H](C)[C@H](OC)CN(C)C3=O)c1	95687600	SWRDXXXACXRYEW-SEPYTNNBSA-N	455.555	3.041	0	1	JGAF	
CCCNC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H]1C	95693143	JIFPRSYXXRNMQX-IEGUWTFLSA-N	488.629	3.351	0	1	JGAF	
CCCC(=O)N1CCC2(CC1)CN(C(=O)C1CCOCC1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	95793637	LJPQFMDFJSEEEV-QFIPXVFZSA-N	483.609	3.139	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1nccs1)CC31CN(Cc2cccnc2)C1	95868651	OZQKZEPJRPIFTG-NRFANRHFSA-N	461.591	3.331	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3cccc(F)c3)O[C@@H]1CO2	95889208	OSUAFHLYKYTXBE-IEIRFRATSA-N	498.555	3.054	0	1	JGAF	
CO[C@@H](CN(C)C(=O)C1CC1)[C@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CO	95898911	GUZASBNVYSIPQO-VCBZYWHSSA-N	459.509	3.440	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)Cc5ccccc5)C[C@@H]3N4)cc2)cc1	100109321	BUYXNGUVPAKVHM-GPOLMCQNSA-N	475.614	3.325	0	1	JGAF	
COc1ccccc1NC(=O)CN1[C@H]2CCC[C@H]1CC(NC(=O)c1cc(OC)c(OC)c(OC)c1)C2	169305374	CTHJPSUBSCTMHA-PMACEKPBSA-N	497.592	3.475	0	1	JGAF	
CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(-c4cccc(O)c4)nn3)c2)c2cncnc21	169707918	GLBJGCPDOUJRTL-UHFFFAOYSA-N	482.504	3.241	0	1	JGAF	
CC[Si](CC)(c1ccc(OC[C@H](O)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1	170184518	ZKTRDVDQKZGLSJ-RLWLMLJZSA-N	474.714	3.424	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1C[C@@H](F)[C@@H](N)CCO1	205646048	ZNKBCQQYCPIUSJ-MBNYWOFBSA-N	466.489	3.173	0	1	JGAF	
C[C@@H]1COCCN1c1nc(N2CC3(CCCOC3)C2)nc2nc(-c3cccc4[nH]ccc34)[nH]c12	207227165	YSCATYXMESOBRI-MRXNPFEDSA-N	459.554	3.343	0	1	JGAF	
Nc1ncnc(N2CCN([C@H](CN3CCC3)c3ccc(C(F)(F)F)c(F)c3)CC2)c1-c1cn[nH]c1	219317268	CGFBMTJBBPMPGY-LJQANCHMSA-N	490.509	3.176	0	1	JGAF	
CC(C)(C)OC(=O)N(Cc1nc2cc(I)cnc2[nH]1)C[C@@H]1CCCO1	587196783	BURVBIMMZATQOI-LBPRGKRZSA-N	458.300	3.479	0	1	JGAF	
CCn1nc(C)c([C@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C	587581795	MUQVZTQOAQHQQF-OFVILXPXSA-N	464.474	3.215	0	1	JGAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NN)cc2)C1	587873115	VNUGOSVELHIFRJ-KRWDZBQOSA-N	487.557	3.115	0	1	JGAF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCP(=O)(O)O)[nH]c3ccc(Cl)cc23)c1	1857551043	PLCGXJUVBBIKOY-UHFFFAOYSA-N	470.871	3.178	0	1	JGAF	
Clc1ccc(-c2csc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)n2)cc1	1857559032	YHQGSBAGEPUURZ-UHFFFAOYSA-N	459.963	3.065	0	1	JGAF	
COC(=O)C1=C(CN2CCOCC2(C)C)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1	1857577423	OHEHSTWQMZOMNH-QHCPKHFHSA-N	458.559	3.085	0	1	JGAF	
C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@]12Cc1c(O)cc(COS(=O)(=O)O)c(C=O)c1O2	2356350114	VFZPWGCJUCFEPY-HGUPDLDMSA-N	468.568	3.431	0	1	JGAF	
CO[C@@H]1CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]12C(=O)N4C	2356521587	DSAUERCBPCBGMQ-YBKKBMLYSA-N	493.604	3.060	0	1	JGAF	
O=C(c1ccccc1)c1ccc2nc(N3CCN(C(=O)c4ccco4)CC3)c3nncn3c2c1	6578080	XEYOWLVKDVCITP-UHFFFAOYSA-N	452.474	3.064	0	3	JGAF	
COc1ccc(Nc2cc(C(=O)NCCCN3CCN(C)CC3)c3ccccc3n2)c(OC)c1	20212242	IWLISUQPPURDQF-UHFFFAOYSA-N	463.582	3.363	0	3	JGAF	
O=C1C(=O)N(Cc2ccncc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21	13863067	DEVAZYROZHPIFA-IBGZPJMESA-N	477.542	3.043	0	1	JGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)CC(C)C)CC3)cc2)cc1	13863408	UYFGGWJRPCRSHW-XMMPIXPASA-N	488.606	3.378	0	1	JGAF	
O=C(NCCCN1CCOCC1)[C@H](Cc1ccccc1)NC(=O)N1CCC(Cc2ccccc2)CC1	28355871	NOWXXQTVHCHWDC-MHZLTWQESA-N	492.664	3.101	0	1	JGAF	
OCCNCc1ccc(-c2ccc(OC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1	29047259	GPEGJNMQIZITBH-AREMUKBSSA-N	480.515	3.272	0	1	JGAF	
Cn1cc(-c2ccsc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O	29128536	IXTJFQPCKLOPDZ-UHFFFAOYSA-N	450.524	3.021	0	1	JGAF	
CC(C)C[C@H](O[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)O	29340946	WPUXZWKBJRFUJC-MSOLQXFVSA-N	472.475	3.103	0	1	JGAF	
CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccnc(-c4ccccc4)n3)CC2)c2ccccc21	40423251	PTJRIGCPCSVSQH-UHFFFAOYSA-N	463.563	3.489	0	1	JGAF	
C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)NC(=O)c1ccc(Cl)cc1	72133457	OLBVSDIHGLJWOC-HNNXBMFYSA-N	462.928	3.165	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H](C(=O)OC[C@H]4CCCN4C)C3)cs2)c1	82081556	LOSILBLZRWBQLX-SJLPKXTDSA-N	473.595	3.317	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C(=O)NCCCN3CCCC3)C(C)C)cs2)c1	82082335	BGVWEQSEKGNNOQ-NRFANRHFSA-N	474.627	3.184	0	1	JGAF	
COCCNC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccc(F)cc1	82141470	GOQYZLGSLPCCLY-UHFFFAOYSA-N	468.529	3.355	0	1	JGAF	
CCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2	82181950	XHQIUPNYKUKYFI-JOCHJYFZSA-N	488.629	3.099	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](C)c3ccc(F)cc3)N(C(=O)c3cnccn3)C2)c1	82214089	ZWUXYWHRPIKGLU-OWSXEPHWSA-N	478.524	3.302	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1	95571471	ZICSOVZFIWRYCS-CZTZKLFOSA-N	457.571	3.112	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cncnc1)C[C@H](C)[C@H](OC)CN(C)C2=O	95680479	JOIQTQSMOOZUOJ-XLNZFTOWSA-N	498.628	3.014	0	1	JGAF	
C[C@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)c1ccccc1	95887113	DQNXWMIBEYQZGI-PFLGUNKNSA-N	474.548	3.342	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@H]2[C@H]2c4cc(Cl)ccc4CCN2C3=O)cc(OC)c1OC	100405791	ADAYFRUPXFEKLX-CNNODRBYSA-N	498.963	3.438	0	1	JGAF	
CCN(CC)CCCn1c(=O)/c(=C/c2ccc(F)cc2F)s/c1=C1\C(=O)Nc2cc(F)ccc21	101748665	HUUOUOGQYUAPIG-CTHRIGADSA-N	487.547	3.039	0	1	JGAF	
CC1(OC(=O)N2C[C@H]3COC[C@@H](C2)C3Oc2ncnc(Nc3cccnc3Cl)c2F)CC1	220649622	ZVFCURJQEVIHRN-OCZCAGDBSA-N	463.897	3.422	0	1	JGAF	
CNC(=O)NCCN(Cc1ccc(Cl)cc1)C(=O)[C@@]1(C)CCN1C(=O)Cc1cc(C)cc(C)c1	299838360	QFUBBWPMSYEOQM-AREMUKBSSA-N	485.028	3.448	0	1	JGAF	
Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4c(S(N)(=O)=O)cccc4[nH]3)cc2)c1C	586949732	XYIADUUFYQDHTJ-UHFFFAOYSA-N	456.549	3.295	0	1	JGAF	
Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5c[nH]c(=N)[nH]c-5n4)c3n2)cnn1C	587129856	MIRSWLBAQBFECJ-UHFFFAOYSA-N	450.457	3.034	0	1	JGAF	
CN1CCN(c2ccc(-c3ccc(N)nc3)cc2NC(=O)c2cnc(O)cc2C(F)(F)F)CC1	653853325	QAFVKRAWTPAXFL-UHFFFAOYSA-N	472.471	3.454	0	1	JGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1c1ccccc1-n1ccnc1	963688296	RMJHFMJCTNDXJZ-AYRHNUGRSA-N	482.540	3.075	0	1	JGAF	
Cc1ccc2nc(N3CCN(C(=O)C4CCS(=O)(=O)CC4)[C@@H](c4ccccc4)C3)[nH]c2c1	1772582855	MPRSCXNPDNPXIR-JOCHJYFZSA-N	452.580	3.086	0	1	JGAF	
O=C(CCN1CCCCC12CNC2)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2	1857585002	NQFNZHLVWHCBOG-UHFFFAOYSA-N	468.652	3.222	0	1	JGAF	
O=C(C[C@@H]1CCNC[C@H]1Cc1cc(CSc2ccccc2)on1)N1CCN(C2=CC=C[CH]N2)CC1	2356857218	STANFHMVJJACHW-FCHUYYIVSA-N	492.669	3.432	0	1	JGAF	
COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(N)=O)cc32)c1	758596	DWMSDXIXGBUWHU-QHCPKHFHSA-N	493.604	3.480	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NC[C@@H](O)CC	770402	XSAUTVDIQSVJHY-GJULWVSJSA-N	472.538	3.090	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NCCO	4152578	PLSIDIJAQQHHIZ-AZUAARDMSA-N	463.328	3.057	0	1	JGAF	
COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N(C)C[C@H]4CCCN(C)C4)c3C)ncc1CC2	12132601	TZFNWWIYOXYTTG-SFHVURJKSA-N	460.582	3.159	0	1	JGAF	
CC(C)C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C[C@@H]2[C@H]2Sc3[nH]c(=O)sc3[C@H](c3ccccc3)[C@H]12	13545479	IVPGAULDPUIBKM-YTAJPYKFSA-N	498.626	3.409	0	1	JGAF	
Cc1cccc(-c2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2)c1	13800256	PWEYXIBGVCKYDE-QHCPKHFHSA-N	462.575	3.025	0	1	JGAF	
O=C(NCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(CC2CCCCCC2)CC1	13833411	KTPKHWGIWWETTM-UHFFFAOYSA-N	480.613	3.471	0	1	JGAF	
Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]2C	14827948	OJMSNONHTSXZKM-GPCCPHFNSA-N	488.595	3.319	0	1	JGAF	biogenic,in-vitro
CC[C@@H](C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O)N(C)C	14952029	CKOYRIROPKBZLR-QORCZRPOSA-N	490.648	3.261	0	1	JGAF	
CC(C)C[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(N)=O)C(C)C	28459135	YRVCUCHXJNOQRM-CLAROIROSA-N	477.646	3.162	0	1	JGAF	
O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4nc5ccccc5[nH]4)cc3)nc2)C(=O)N1	28960777	XAFAGZRSAJKMCV-UHFFFAOYSA-N	468.473	3.122	0	1	JGAF	
COc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Nc2ccc(C)cc2)CC1	40937285	RKKZUPKGLDXYCX-QFIPXVFZSA-N	475.593	3.055	0	1	JGAF	
Cc1nc(C)c(C(=O)N2CCCC[C@@]2(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)s1	43013350	ICPPCODEZYGZTO-DEOSSOPVSA-N	499.568	3.159	0	1	JGAF	
O=C(Nc1ccc(Cl)cc1)[C@H]1CNC[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F	58590552	NLAXOSJXKLHHCS-ROUUACIJSA-N	454.889	3.043	0	1	JGAF	
COc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1N(C)C1CCNCC1	58603807	LUNAYCFQNQEFRB-UHFFFAOYSA-N	454.390	3.447	0	1	JGAF	
O=C(N[C@H]1CCCCNC1=O)c1ccc2c(c1)[C@@H](NC[C@@H]1CCCO1)CC1(CCCCC1)O2	82181068	ZXFNBSGQHXXPEZ-BVSLBCMMSA-N	455.599	3.380	0	1	JGAF	
CS(=O)(=O)N1Cc2cc(C(=O)O)nc(-c3cccc(-c4ccccc4F)c3)c2[C@H]1CCO	95668537	BIZVDPHDSYSLFD-HXUWFJFHSA-N	456.495	3.452	0	1	JGAF	
CCCNC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)CCC)cc2OC[C@H]1C	95680614	UKEAFYTVWYISJO-SVMVAKDDSA-N	476.618	3.351	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccn2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O	95700535	BTBMSUPGGQQWRJ-YTZAWJCFSA-N	492.551	3.275	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O	95701269	VAGLVMHLEMCJEA-IEGUWTFLSA-N	476.639	3.281	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H](CO)N4C(=O)CN(C(=O)C5CCCCC5)C[C@@H]34)cc2)cc1	95866380	PQKHHFJMFRTJBJ-KLJDGLGGSA-N	489.616	3.133	0	1	JGAF	
COCC(=O)N1CC2(C1)CN(Cc1ccccc1Cl)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	95868779	JHUQIXXZNZBXMP-NRFANRHFSA-N	469.969	3.106	0	1	JGAF	
Cc1nc([C@](C)(CC2CC2)NC(=O)c2cc(OCC(F)(F)F)c(C3(F)COC3)cn2)no1	146220982	ZCRRCEOPNJGSBT-SFHVURJKSA-N	458.412	3.354	0	1	JGAF	
CC(=O)O[C@H]1C[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1	169358788	ZEEYZPOVXZIYAU-QWAROOGFSA-N	460.567	3.327	0	1	JGAF	
COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(CCOC(N)=N2)c2cc(C4CC4)nc(F)c2O3)cn1	205180297	SODWNIJXKDYAMU-DEOSSOPVSA-N	476.468	3.233	0	1	JGAF	
C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](C(F)(F)F)C1	220414452	ZJWIQVGGKBBVCV-PWSUYJOCSA-N	469.855	3.290	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)[C@@H](O)c3ccccc3)N(C(=O)c3ccco3)C2)c1	299877007	GOVCIRZOPABOBU-FQESCDNSSA-N	478.545	3.326	0	1	JGAF	
CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	299888019	ZTSIAGZNWMIUOW-ZPMCFJSWSA-N	475.586	3.463	0	1	JGAF	
O=S(=O)(c1ccc2nc(-c3cc(Br)c(F)cc3F)[nH]c2c1)N1CCOCC1	587135844	GKIPPEHMHGJJGF-UHFFFAOYSA-N	458.284	3.292	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)[nH]c2c1	587164285	PJYSNFMCGLVBII-UHFFFAOYSA-N	457.531	3.058	0	1	JGAF	
N[C@@H](Cc1ccc(I)cc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1	587186591	YKOUNBDXSISTLX-KRWDZBQOSA-N	462.335	3.242	0	1	JGAF	
Cc1ncc(COP(=O)(O)O)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1O	587608410	QKQFINBXXGCOPI-DYESRHJHSA-N	459.347	3.113	0	1	JGAF	
CCOC(=O)[C@@H]1CC(=O)[C@H](C(=O)C2CC2)[C@]2(C1)N[C@@H](C)Cc1ccc(F)c(Br)c12	587800791	ZGTVHMUQMHGJMM-XQEYSHFHSA-N	466.347	3.455	0	1	JGAF	
C[C@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)CN2CCN(c3cccc(Cl)c3Cl)CC2)C1=O	653711430	LIBJRLLLOUMXMX-GAJHUEQPSA-N	495.382	3.083	0	1	JGAF	
CCOC(=O)c1[nH]cnc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1	963449593	RDWVVBWLJQMALE-AVRDEDQJSA-N	458.474	3.309	0	1	JGAF	
COc1cc(O)cc2c1[C@@]1(N[C@H](C(=O)O)Cc3cc(C)c(O)cc31)C(c1ccc(O)cc1)=CO2	963558005	ZGNUUTYORNZTFG-FNZWTVRRSA-N	461.470	3.396	0	1	JGAF	
O=c1[nH]c(Br)c[nH]c1=NS(=O)(=O)[C@H](c1cc(Cl)cc(Cl)c1)C(F)(F)F	1857557102	ZQBVMKBDNZGGFZ-SECBINFHSA-N	481.077	3.306	0	1	JGAF	
COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]31)C=C2	2356601346	SWHHPCKQKPXHFP-UITIVDIESA-N	491.632	3.481	0	1	JGAF	
CO[C@@H]1C=CCCC=CC(=O)O[C@H](C(C)=C[C@H](C)C(=O)C[C@@H](O)CC2CC(=O)NC(=O)C2)[C@H](C)C1	2356646327	XQRXLBIVVWVMSW-TZZZEOGNSA-N	489.609	3.191	0	1	JGAF	
C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)[C@H](O)C[C@@]12O	2356690523	AKBDSCBYBRPAMM-QXQROAJQSA-N	482.595	3.040	0	1	JGAF	
C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@H]2C=C[C@H]3[N@]1[C@@]3(O)[C@@H]2[C@@H]1C[C@H]2C=C[C@@H]3CCC[C@@]34[C@H](O)C[C@H]2[C@H]4N1	2356771036	OHANECYVGVCSSO-KHWKCSBNSA-N	472.629	3.244	0	1	JGAF	
COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCS(=O)(=O)Cc2ccccc2)CC1	3985420	NJORREFJHWQEKY-UHFFFAOYSA-N	494.057	3.378	0	1	JGAF	
COc1cc([C@@H]2SC(N)=Nc3c2c(C)nn3C(=O)c2ccccc2O)cc(OC)c1OC	5852684	QDLCGZDOMXNXPY-IBGZPJMESA-N	454.508	3.394	0	1	JGAF	
COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CC(OC)OC	13745912	CNNOGXRSIJEFTP-LHHMISFZSA-N	459.324	3.020	0	1	JGAF	
COc1cccc(N2C(=O)[C@H]3C[C@H](NC(=O)c4ccc(SC)cc4OC)CCN3C2=O)c1	25189515	ALTFAWYHTUTBCW-AUUYWEPGSA-N	455.536	3.155	0	1	JGAF	biogenic
C[C@@H]1CCC[C@H](COC(=O)NCCCn2ccnc2)N1S(=O)(=O)c1ccc(Cl)cc1	28816468	RCOHZBMIMMGVAW-SJLPKXTDSA-N	454.980	3.285	0	1	JGAF	
C[C@H](N)CCCC[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCCC1	29568849	BWXYFPYACHVHRX-UGKGYDQZSA-N	474.671	3.473	0	1	JGAF	
COc1ccc2ncc(Cl)c([C@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1	38579441	KPPMFCZEGUIFHB-JOCHJYFZSA-N	484.984	3.351	0	1	JGAF	
CC[C@H](C(=O)N1CCC(CC(=O)O)CC1)[C@H](NC(=O)c1ccc(C(=N)N)cc1)c1ccccc1	40656058	RFADRVOJKREBDT-JTHBVZDNSA-N	464.566	3.181	0	1	JGAF	
Cc1noc(C)c1S(=O)(=O)N1CCc2nc(COc3ccccc3)c3c(c2C1)CO[C@H](C)C3	66166613	HGUXIMWHUQYGQO-OAHLLOKOSA-N	469.563	3.474	0	1	JGAF	
O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Oc1ccccc1-c1ccccc1	73220339	DNTKYOUMXYVERP-UHFFFAOYSA-N	454.523	3.405	0	1	JGAF	
CC(C)C[C@H](NC(=O)c1ccc(N2CCOCC2)cc1)C(=O)NCCN(CC(C)C)CC(C)C	82061595	CZWPQCKEZUQYTL-VWLOTQADSA-N	474.690	3.398	0	1	JGAF	
COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)C[C@@H](C)N3)cc1	82206936	MMECQZOZVCHHEH-QGZVFWFLSA-N	470.529	3.424	0	1	JGAF	
O=C(O)c1cccc(CNc2c3n(c(=O)n(Cc4ccccc4)c2=O)[C@H](c2ccccc2)CN3)c1	82224354	MFPYDUVFEPDRJT-QFIPXVFZSA-N	468.513	3.384	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)c1ccncc1	95701086	KFVGLEKSFCKGES-JXQFQVJHSA-N	478.593	3.426	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1	95702000	VVPBFVZIGKKTGA-KHCICDEESA-N	480.609	3.402	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95711637	ZSALIRKJXPROPQ-AZLMFYNDSA-N	459.612	3.015	0	1	JGAF	
O=C(NC1CCCC1)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)CC1CC1	95881668	ISISPWKPTDWXNP-XOEVLYMDSA-N	493.579	3.004	0	1	JGAF	
C[C@H](N)C(=O)NCc1cccc(N2NC(C(F)(F)F)=C/C2=C2\NN=C(c3cccc4[nH]ccc34)O2)c1	98208589	AIYASLHMGKXCHQ-NTBIESDESA-N	497.481	3.053	0	1	JGAF	in-vitro
Cn1cc(-c2cc(C(=O)N[C@@H]3CCS(=O)(=O)C3)ccc2Oc2ccccc2)c2cc[nH]c2c1=O	146743748	GDCAGGAWVJAPOC-QGZVFWFLSA-N	477.542	3.243	0	1	JGAF	
O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CC[C@H](F)CC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1	148960514	IWGCYNRVBGLVJI-PJODQICGSA-N	479.917	3.383	0	1	JGAF	
CC(C)[C@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3cnnc4ccc(C(F)(F)F)cc34)C2)CC1	149181673	MSDOCMXIVWDCEE-HOSQHVHZSA-N	479.547	3.437	0	1	JGAF	
C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C\CC/C=C/C=C\[C@@H]1C	169357491	OYOKHBHOTQDIPM-HITYEAAVSA-N	457.567	3.342	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C=C[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1	169358902	BAGRNOLJNGNKJI-DLFLOYDBSA-N	451.998	3.461	0	1	JGAF	
O=C1[C@@H]2[C@@H](C(=O)N1CCN1CCN(C(c3ccccc3)c3ccccc3)CC1)[C@H]1C=C[C@H]2[C@H]2C[C@H]21	195270831	ZEABYCXQNJNAHU-QZQCWTALSA-N	467.613	3.447	0	1	JGAF	
C[C@@]1(c2sc(C(=O)Nc3cccc(Cl)n3)cc2Cl)CS(=O)(=O)C2(CC2)C(N)=N1	217748101	ZDTJTDIIMIGBRP-INIZCTEOSA-N	459.380	3.236	0	1	JGAF	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C=C[C@@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1	253671911	NDNKRBKOMOBGDC-PQNCRPGBSA-N	486.538	3.222	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc([C@@H](CCSC)NS(=O)(=O)c3ccccc3)[nH]c2c1	586935903	JQTKULCSINPRII-LJQANCHMSA-N	496.680	3.414	0	1	JGAF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc6c(cc5[nH]4)OCO6)nc3n2)cn1	587128997	AIJFAADQAWVFAX-UHFFFAOYSA-N	452.425	3.336	0	1	JGAF	
Cn1nc(C(=O)O)c(I)c1-c1nc2cc(F)c(Br)cc2[nH]1	587180444	QWGWZAXBTLUJHG-UHFFFAOYSA-N	465.020	3.168	0	1	JGAF	
O=C(c1ccc2nc(-c3cccc(Nc4ccc(O)cc4)c3)[nH]c2c1)N1CCN(CCO)CC1	587242788	RPIVIZUBFNPEIL-UHFFFAOYSA-N	457.534	3.429	0	1	JGAF	
C[C@@]1(c2cccc(S(=O)(=O)N3CCOCC3)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587605153	BGPZLTVVYTUUHH-DHLKQENFSA-N	481.526	3.290	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(O)nc(=O)n(Cc3ccccc3)c2N)N1	587755539	AUBBWHFXOXUWFK-BBATYDOGSA-N	459.319	3.105	0	1	JGAF	
O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@]3(C(=O)Nc4cc(OC(F)(F)F)ccc43)N12	962659271	DZCFPTUQYFTWHW-YADHBBJMSA-N	457.408	3.428	0	1	JGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1c1ncc(F)cc1Cl	963701759	IPXCXEJFUFZUTP-ONTIZHBOSA-N	469.900	3.077	0	1	JGAF	
COc1cc(OC)c(-c2cn3ccc(N4C[C@H](O)[C@@H](NCc5ccncc5)C4)cc3n2)cc1Cl	1857617809	RMJBRIVDIDMARW-VXKWHMMOSA-N	479.968	3.406	0	1	JGAF	
COc1cc(O)c(C(N)=O)c2oc(C(=O)NCC3CCN(Cc4ccc(F)cc4)CC3)c(C)c12	1857767002	SUJPPPUIYZTXNC-UHFFFAOYSA-N	469.513	3.335	0	1	JGAF	
CNCc1cc2c(cc1OC)[C@H](O)[C@H]([C@@H]1COc3ccc(OC)cc3[C@H]1O)[C@@H](CCCOC)O2	2356563116	QKCVXOBFZZAVIC-BCPKVROLSA-N	473.566	3.003	0	1	JGAF	
Cc1cc2c(c(C)c1[C@H](O)CO)C(=O)[C@]1(C)[C@@H]2[C@@H]2c3cc(C)c([C@@H](O)CO)c(C)c3C(=O)[C@@]21C	2356693359	GRJWQUZZGDMRDZ-HZAJIKJXSA-N	464.558	3.258	0	1	JGAF	
CC(=CCn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)C2=C(CC[C@@H]1C)C(C)(C)[C@H](O)C[C@@H]2O	2356800427	QBJZKFVAHPCQAC-VSBLFCBXSA-N	454.639	3.449	0	1	JGAF	
NC(=O)C1CCN([C]2C=C(c3noc([C@H]4CCCN4Cc4cc5ccccc5o4)n3)C=CN2)CC1	2356854036	KOFZFOIHJNCONP-OAQYLSRUSA-N	473.557	3.340	0	1	JGAF	
COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCOCCO	4055170	CLFAAAXMUOYDHA-UYAOXDASSA-N	497.773	3.328	0	1	JGAF	
CCN(C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](C)CCc1ccc(F)cc1	29039901	GGPPNDUNCABTNM-IXFSTUDKSA-N	483.592	3.230	0	1	JGAF	
O=C(O)CCc1ccccc1C[C@@H]1[C@H](c2nc(C(=O)NCCCCCO)co2)[C@@H]2CC[C@H]1O2	29212112	APMBRCHHELJNLE-SQMWVJLWSA-N	456.539	3.088	0	1	JGAF	
O=C(C[C@H]1C=CCC1)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CC1)S(=O)(=O)c1ccco1	34787171	KRPSBACJDWSPGU-ACIOBRDBSA-N	472.607	3.125	0	1	JGAF	
NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1c(F)cc(F)cc1F	45495759	REUWMZJCJWNNNQ-UHFFFAOYSA-N	458.444	3.185	0	1	JGAF	
Cc1cccc(N2CCN(C[C@H](O)CNC(=O)c3nc(C)n(-c4ccccc4)c3C)CC2)c1C	72104822	JEKNYMKFHWTAIS-XMMPIXPASA-N	461.610	3.019	0	1	JGAF	
CC(C)C[C@H]1C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)[C@H](O)N1C(=O)OCc1ccccc1	82065479	GKRQLFQVPROFPM-ZJOUEHCJSA-N	463.575	3.162	0	1	JGAF	
CCCCNC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)ccc1OC	82213983	NCUKVHDYYQLJJU-FYYLOGMGSA-N	470.566	3.429	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCO)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)c1	82214065	AYVGZNDVJOFGJR-KAYWLYCHSA-N	488.584	3.200	0	1	JGAF	
CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)C(C)(C)C1	84741687	VAOPWNNCICWMMV-UHFFFAOYSA-N	476.599	3.295	0	1	JGAF	
CCCC[C@H](CCCO)[C@H](C[C@H](CCc1ccc(O)c(OC)c1)OC(=O)CNC)OC(C)=O	85596872	KXTXQVNOHYJWNR-GIWBLDEGSA-N	467.603	3.365	0	1	JGAF	biogenic,in-vitro
[O-][n+]1nc2c(I)cnn2c2cc(NCc3ccc(Cl)cc3)ccc21	95579640	NGMWLQZHNBMALX-UHFFFAOYSA-N	451.655	3.386	0	1	JGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CCOc2ccc(O)cc2)C3=O)cc1	95602111	MZCPXMVSZPPNDS-UHFFFAOYSA-N	452.488	3.176	0	1	JGAF	
Cc1cc(S(=O)(=O)C2CC2)cc(=O)n1[C@@H](C[C@@H]1CCCCO1)C(=O)Nc1ncc(Cl)s1	95602591	HUMNKAYCORIEKL-BBRMVZONSA-N	486.015	3.342	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@@H](C)N(C)C[C@H]1C	95688395	GCVUEFRAKHDCHL-KHCICDEESA-N	489.638	3.232	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95702975	WMLNUIQLZOVXNB-YDHSSHFGSA-N	474.623	3.299	0	1	JGAF	
COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1	95868149	RMESZKBIPOITKH-SLYNCCJLSA-N	471.485	3.413	0	1	JGAF	
COc1ccc([C@@H]2[C@H](C(=O)c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC	100308814	UWNNWOHXUIYERL-QZTJIDSGSA-N	455.467	3.159	0	1	JGAF	
CCN(CCNC(=O)c1cnc2cc([125I])ccc2n1)c1cccc(F)n1	102826517	TVNWVHYAJPPGQM-STTHPYEQSA-N	463.271	3.025	0	1	JGAF	
C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cc3)ccc2F)CS(=O)(=O)[C@]2(CCOC2)C(=N)N1	147257935	ZJQHWXZRTSHQFW-SFTDATJTSA-N	465.934	3.101	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2CNS(=O)(=O)c2cccc(Cl)c2)c2ccccc21	148270735	OQMAJXRKSUWAEV-CABCVRRESA-N	493.948	3.144	0	1	JGAF	
O=C(O)CCCCCCc1c(O)n(Cc2ccccc2)c(=O)n1NC[C@@H](O)C1CCCCC1	169692597	IQGCWGWYFUFAJY-JOCHJYFZSA-N	459.587	3.466	0	1	JGAF	
CNCCS(=O)(=O)N[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21	214819170	CCGGKYGTRCIEJA-OAQYLSRUSA-N	481.578	3.189	0	1	JGAF	
O=C(c1nc([C@H]2CCCCN2C(=O)COc2ccccc2)no1)N1CC[C@H](c2ccncc2)C1	299859455	XQYPPZSKJDCKSR-PZJWPPBQSA-N	461.522	3.227	0	1	JGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1	299887887	ZPCQZJXCOLTWIO-OZOXKJRCSA-N	456.886	3.077	0	1	JGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc(Cc4ccccc4NS(C)(=O)=O)[nH]c3c2)cc1	586948808	LGICABUYAWFIAK-UHFFFAOYSA-N	486.575	3.335	0	1	JGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H](N)Cc3cscn3)nc1-2	587029963	WBAYSSXSYQPUPM-MRXNPFEDSA-N	486.540	3.185	0	1	JGAF	
CC1(C)OC(=O)C(c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)=C1N	587255070	CYOKQUOXANUOLF-UHFFFAOYSA-N	466.441	3.388	0	1	JGAF	
COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1	587392861	DXDFGFFEPGRKHH-ZMPRRUGASA-N	454.523	3.307	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2cc(OC)ccc2OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587592254	JPTBGLLTWOPSIF-GJZUVCINSA-N	478.453	3.399	0	1	JGAF	
COC(=O)[C@]1(O)Cc2cc(Cl)ccc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587700142	RVDIRIKARNJTAT-WPYVFCFSSA-N	454.723	3.480	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C(F)(F)F)nn2S(=O)(=O)N(C)C)N1	587722759	SQKPZJDKYCZIBG-GLEZIHRCSA-N	485.301	3.082	0	1	JGAF	
CCN1N=C(C(=O)O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3	587770422	QITUVPXEUWJFCD-LADRHHBVSA-N	476.302	3.375	0	1	JGAF	
NC(=O)[C@H]1CCN(CCO[C@@H]2C[C@H]3C[C@H]2CN3c2ncnc3scc(-c4ccccc4)c23)C1	653768409	HVROVLUPBMYTLG-CTAFRAEOSA-N	463.607	3.149	0	1	JGAF	
COc1ccccc1/C=C/C(=O)N[C@@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1	653804906	KGJFGEGYVWUAGV-QWYDYZLZSA-N	450.535	3.499	0	1	JGAF	
CCOC(=O)C[C@@]1(c2n[nH]c3ccccc23)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12	962659254	DYEURTCYYSZLHY-UIOOFZCWSA-N	458.518	3.407	0	1	JGAF	
CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(C)(C)[C@@]12N[C@@H](C(=O)O)Cc1c2cnc2ccccc12	963228908	OTHOYASTARKIBJ-FCDUAZGNSA-N	497.592	3.485	0	1	JGAF	
CN(C)[C@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cc[nH]n2)C[C@@H]1O	1772653443	NIMSKYLKLVUGEL-OALUTQOASA-N	492.914	3.003	0	1	JGAF	
COc1cc2nc(N3CCN(C)CC3)[nH]c(=NC3CCN(Cc4ccccc4C)CC3)c2cc1OC	1857771609	RJDFTUPQEQEWOM-UHFFFAOYSA-N	490.652	3.206	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](O[C@]2(C)CC[C@H](O)[C@]3(C)CC=C(C(C)C)C[C@H]23)O[C@H](C)[C@@H](O)[C@H]1O	2356321919	FHKILVGZXHQHED-XCVQCDJISA-N	466.615	3.260	0	1	JGAF	
COC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)[C@@H]4C=CC[C@H](C)C4)CCC[C@@H]3[C@@H]2[C@H]1C	2356650814	RWWCRJCTYATQKZ-NQFKPKTRSA-N	471.594	3.404	0	1	JGAF	
CCC(C=CC(N)=O)=CCC[C@H](CO)C[C@H](C)[C@@H]1C[C@H](O)[C@H](C)[C@]2(C[C@H](O)[C@@H](C)[C@@H](C)O2)O1	2356789127	CXKYSHXDAZLAHV-OXMHHSPESA-N	467.647	3.067	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1ccccc1	61921744	DHCSUEOQHZSWEU-XGHQBKJUSA-N	497.455	3.350	0	3	JGAF	
CC(C)(C)c1ccc(CC(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2ccc(F)cc2F)cc1	61926372	XYEOMISXEHXLJV-HSZRJFAPSA-N	464.534	3.301	0	3	JGAF	
CC[C@H](O)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br	4049064	UGGJNRWCZSLIIQ-ZKYUUJBMSA-N	477.355	3.445	0	1	JGAF	
COC(=O)CC[C@@]1(C)[C@@H]2Cc3c(c(C)c4c(c3OC)C(=O)OC4)O[C@]2(C)C[C@@H](O)[C@@H]1C(C)(C)O	13374477	LQLBJBHPDHBGLH-AZPOSJHWSA-N	476.566	3.095	0	1	JGAF	in-man
C[C@H]1N(C(=O)c2ccc(C(F)(F)F)cc2)C[C@H](O)O[C@@]1(Cn1cncn1)c1ccc(F)cc1F	13905842	QJHNXGWLYVMQTP-WHIIXXIBSA-N	482.409	3.350	0	1	JGAF	
CN1CCN(CCCn2nc3n(c2=O)-c2ccc(Cl)cc2C(c2ccccc2Cl)=NC3)CC1	27327333	FHYWRFRYPSAMFH-UHFFFAOYSA-N	485.419	3.329	0	1	JGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC1Cc2ccccc2C1	29062691	DDWRUPXWANOFLU-VMPREFPWSA-N	497.639	3.364	0	1	JGAF	in-vivo
CC(=O)O[C@@H]1[C@@H](C)CCC/C(C)=C\CC[C@@](C)(O)C(=O)C[C@@H]2[C@H]1OC(=O)[C@@]2(O)C[C@H]1CCCO1	31898781	MSLHPYQRTZTNEH-DTPUAEFKSA-N	480.598	3.017	0	1	JGAF	
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCc2cccs2)CC1	40423558	ZNLZRAJLGXPMGU-UHFFFAOYSA-N	466.003	3.363	0	1	JGAF	
NC(=O)c1ccccc1OCCc1ccc(F)c(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c1	40919280	MGRXLBMAFBOFSC-UHFFFAOYSA-N	467.541	3.021	0	1	JGAF	
N[C@@H](Cc1ccc(-c2nc(NCc3ccc4ccccc4c3)nc(N3CCOCC3)n2)cc1)C(=O)O	45255101	URKPJWXQSPFBGC-QHCPKHFHSA-N	484.560	3.095	0	1	JGAF	
O=C(O)C[C@H]1CCN(C(=O)C2CCCC2)C[C@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1	50806772	XQUJYALYXJUIHB-NHCUHLMSSA-N	482.625	3.486	0	1	JGAF	biogenic
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1ccc(OC)cc1)C3	82196065	VKOQRGHKYBCESX-UHFFFAOYSA-N	478.471	3.073	0	1	JGAF	
CCOc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O	95577500	DEFLCPSFZIHYEF-GAJHUEQPSA-N	463.575	3.350	0	1	JGAF	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(C(C)(C)C)c2oc(=O)c(C(=O)OC)cc2c1	95595963	IADAAXMWIXVYJE-UHFFFAOYSA-N	483.517	3.458	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)NC1CCCC1	95701060	FLFOCUKVXIAPIR-PNCHPQGNSA-N	470.614	3.453	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cc(F)cc(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21	95888485	RHORCFGZVVYMBQ-HQRMLTQVSA-N	460.433	3.072	0	1	JGAF	
Cc1nc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@@H](N)CC3)cn1C	142068882	QYHUYRMUHOEFMM-GOTSBHOMSA-N	489.041	3.339	0	1	JGAF	
Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(Cn4cccnc4=O)cc3Cl)cc1)CCO2	144794140	WKIWXEOWGUTJDA-UHFFFAOYSA-N	474.908	3.023	0	1	JGAF	
COCCN1CCN([C@H](CN2CCC(C(=O)NC3CCCCC3)CC2)c2ccccc2)CC1	198338294	RYDFWLWREYEACJ-AREMUKBSSA-N	456.675	3.153	0	1	JGAF	
COc1ccc(C[C@@H]2COCCN2C(=O)c2ccccc2-n2nccn2)cc1-c1ccccn1	205636928	KKEOYRYRWVSPJZ-HXUWFJFHSA-N	455.518	3.422	0	1	JGAF	
CN(CCNCc1cn(-c2nc3ccccc3[nH]2)nn1)CCNc1ccnc2cc(Cl)ccc12	299866249	VNVJHJFAKBVDHG-UHFFFAOYSA-N	475.988	3.479	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccnc(Cl)c3[nH]2)cc1	586953228	PZHHXFPTQUXQKD-HNNXBMFYSA-N	465.963	3.464	0	1	JGAF	
CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	587114413	TYCNSTMPILVMSW-IBGZPJMESA-N	454.474	3.232	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(S(=O)(=O)NCCC(=O)O)c2)N1	587839458	HAPACZLVWSEBEM-ODXCJYRJSA-N	485.375	3.139	0	1	JGAF	
CCOC(=O)N1CCN([C@H](C)[C@]2(c3cccs3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)CC1	963226084	DHZVPLSPZSNROB-DRKZVIBPSA-N	494.617	3.301	0	1	JGAF	
N[C@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncc(F)c2)C[C@@H]1O	1772577317	QPYRLXRNTANVNN-OALUTQOASA-N	493.873	3.211	0	1	JGAF	
CN[C@H](C)C(=O)Nc1cc(-c2cncc3ccn(C)c23)cc(NC(=O)c2ccc(Cl)cn2)n1	1772605276	PGUWLFVOCFDUHZ-CYBMUJFWSA-N	463.929	3.482	0	1	JGAF	
CC[C@H](C)N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(C)cc43)[C@H]2C1=O	2356597781	UOYSFVBRWWUXGQ-VUBABYSESA-N	456.546	3.238	0	1	JGAF	
CO[C@@H]1[C@H](C)O[C@](C)(C[C@H](C)C=CC=C(C)[C@@H]2O[C@H](CC(=O)O)C[C@H](O)[C@@H]2C)[C@@H](O)[C@H]1C	2356792791	GUKJHDZMKHWUBL-YLYSWQAZSA-N	454.604	3.334	0	1	JGAF	
COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)c1	6577042	YDYXCGAALCDSHS-QGZVFWFLSA-N	455.536	3.291	0	3	JGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCO	4206675	AZIQOPLCNXETHH-AEFFLSMTSA-N	453.720	3.311	0	1	JGAF	
CCOc1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)C(C)C)cc1	9722878	HSDSODVXRUHYIX-HSZRJFAPSA-N	473.595	3.326	0	1	JGAF	
O=C(O)c1cccc2nc(N3CCOCC3)n(Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)c12	13832286	IQZBZEIJUUZHGP-UHFFFAOYSA-N	481.516	3.467	0	1	JGAF	
O=C(c1c[nH]c2ccc(S(=O)(=O)N3CCCC[C@H]3c3cccnc3)cc2c1=O)N1CCCC1	20754028	DSUIKVHYARNADQ-QFIPXVFZSA-N	466.563	3.075	0	1	JGAF	
COc1cc(Cc2cnc(N)nc2N)cc(CCC(=O)N2N=Cc3ccccc3[C@H]2C)c1OC	43015345	VBASTGYHLLRXMI-OAHLLOKOSA-N	460.538	3.119	0	1	JGAF	
O=C(NCCc1ccccc1)c1c[nH]c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O	49807951	YWRYEYSKFQNSQZ-UHFFFAOYSA-N	487.581	3.248	0	1	JGAF	
CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)N4CCN(C)CC4)cc3)sc12	53295601	BOVYXBFNECREEB-UHFFFAOYSA-N	495.605	3.318	0	1	JGAF	
CC(C)=CC[C@]12Oc3cc4c(c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12)C[C@H](O)C(C)(C)O4	71296247	ZLKLBRDQEVVKPJ-QTLGCAHFSA-N	454.475	3.080	0	1	JGAF	in-vitro
COc1cc2nc(NCCCNC(=O)c3cc(F)ccc3C)nc(NC[C@H](C)O)c2cc1OC	82118677	GEXMSOJKEGXLPD-HNNXBMFYSA-N	471.533	3.119	0	1	JGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1[C@@H](C)CC	82166526	SSTGUABSHIHMJV-IEXUWNMDSA-N	486.657	3.057	0	1	JGAF	
COc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	82196953	WPFXDUWLQDJRMS-VWNXMTODSA-N	474.561	3.034	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccncc1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95687173	YWXSVTHBRJTWKV-KHCICDEESA-N	496.608	3.467	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95725964	IKRCBGVJLYAPGL-CVUMNSLOSA-N	490.597	3.400	0	1	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(Cl)cc2)O1)NCCc1ccccc1	95887188	CXJRMLHIKXWLHJ-FQUZAXHOSA-N	473.013	3.198	0	1	JGAF	
CC(=O)Nc1nc2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2s1	98083136	MMSNVYDJAORQJR-UHFFFAOYSA-N	452.540	3.286	0	1	JGAF	
CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCCCN1CCN(C)CC1	104292486	XUIXDLKDBPMKOI-RPBOFIJWSA-N	474.646	3.471	0	1	JGAF	
C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)[C@@H]2C[C@@H]2[C@@]23C[C@H]4C[C@@H](O[C@]4(C)C2)[C@@H]13	299807414	FFEGNHIPMUDAMB-CKWGBKBNSA-N	455.507	3.314	0	1	JGAF	
CCOC(=O)[C@@H](CCC(=O)O)CP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C	653699466	UXPUJQDUVRVZJM-AWEZNQCLSA-N	486.407	3.295	0	1	JGAF	
Cn1c(=O)c(S(=O)(=O)c2ccc(N)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21	653793643	HWZLYQCZAXXPAK-UHFFFAOYSA-N	464.482	3.108	0	1	JGAF	
CCOC(=O)C(=O)C[C@]1(c2ccccc2Br)NC[C@@H]2CC(=O)N(C)c3cccc1c32	963017543	BULIAGXCJIIWGT-LFVRLGFBSA-N	471.351	3.268	0	1	JGAF	
CN1C(=O)C[C@@H]2CN[C@H](c3c4ccnc-4[nH]c(I)c3F)c3cccc1c32	963037728	VWJHUUSYOKTYQR-XLFHBGCDSA-N	462.266	3.401	0	1	JGAF	
COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2cn(-c3ccc4c(c3)OCO4)nn2)cc1	1857653086	OAOOJTKVEBEXHK-QFIPXVFZSA-N	499.527	3.009	0	1	JGAF	
Cc1cccc(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccccc2)C(C)C)c1	1911571682	NYDMGADBJMDWJN-HSZRJFAPSA-N	462.594	3.047	0	1	JGAF	
O=C(c1ccccc1F)N1C[C@H]2COCCN2C2(CN(Cc3ccc(OC(F)(F)F)cc3)C2)C1	2356288511	FNSMDLAEMSCDLZ-SFHVURJKSA-N	479.474	3.136	0	1	JGAF	
COc1c2c(cc3c1[C@@H]1C(=O)OC[C@@H]1[C@@H](C(=O)N1CCCCC1)[C@@H]3c1ccc3c(c1)OCO3)OCO2	2356339530	OQPZTKPWKQLCLZ-AUKDSKBCSA-N	493.512	3.183	0	1	JGAF	
CC(C)(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C1	2356502084	XDDWTLRPYJCZNS-ANULTFPQSA-N	457.615	3.033	0	1	JGAF	
CCCCCC[C@H](O)C=CC(=O)O[C@@H]1[C@H](C)O[C@]2(C)[C@H](OC(C)=O)[C@H](C)C(=O)O[C@@H]2[C@H]1C	2356684854	ZLZXAWHFKFHHNF-WGNWKXKZSA-N	454.560	3.092	0	1	JGAF	
CN(CCc1ccccn1)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(N(C)C)cc1	2356860086	UBLHQCATTFWMAF-BPYKYCOYSA-N	466.699	3.319	0	1	JGAF	
CC(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC(C)C)cc1	13554315	NCKYEOFIJMARBZ-UHFFFAOYSA-N	463.513	3.279	0	1	JGAF	
COC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O	13641566	UGPPBMDIMQEVBD-UHFFFAOYSA-N	462.554	3.155	0	1	JGAF	
COc1cc([C@@H]2O[C@H](c3cc(OC)c4c(c3)OCO4)[C@@H](COC(C)=O)[C@@H]2CO)cc(OC)c1OC	14616629	XVJHXVOMXKSXLD-BSWISCRUSA-N	490.505	3.050	0	1	JGAF	biogenic
N#Cc1ccc(C(=O)N2CCN3C(=O)c4cc(-c5ccccc5F)ccc4NC(=O)[C@H]3C2)cc1	25209908	ZZKNUDXRKSGPPO-HSZRJFAPSA-N	454.461	3.283	0	1	JGAF	biogenic
CC(=O)N1CCCC[C@H]1C(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1	27992338	BWQYCUPCQXPEBS-UKILVPOCSA-N	467.013	3.468	0	1	JGAF	
NCCCCCCCCNc1ncnc2cc3c(cc12)ncn3[C@@H]1CO[C@@H](COP(=O)(O)O)C1	29552160	XPAYHVHAUQAXAU-DLBZAZTESA-N	492.517	3.130	0	1	JGAF	
Cn1cc(C(=O)N2CCN3C(=O)c4ccncc4[C@@]32c2ccc(Cl)cc2)c(C(F)(F)F)n1	34983106	ZVESANQHUYJWFB-FQEVSTJZSA-N	461.831	3.300	0	1	JGAF	
O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1CN1CCOCC1	40563716	NBCFKFUKUXVZQS-VWLOTQADSA-N	454.530	3.064	0	1	JGAF	
COC[C@H]1O[C@H](OCCc2ccccc2)[C@H](NCCCN)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O	64459439	MYDCHOWQWXGJOS-JPHCZMGXSA-N	494.632	3.024	0	1	JGAF	
COc1cc2c(CNS(C)(=O)=O)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC	73160489	VAABJFOYVFQGPJ-UHFFFAOYSA-N	458.536	3.319	0	1	JGAF	
CN(CC(=O)N1CCCNCC1)C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	82073956	NCSRDVSWNSNBFW-UHFFFAOYSA-N	478.393	3.273	0	1	JGAF	
Cc1ccccc1-c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)OCCN(C)C)co1	82074624	BSBNDJOBHRKATL-JOCHJYFZSA-N	451.523	3.070	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)Cc2ccccc2OC)C1	82199434	CZOCQHIAVDUWGZ-PKTZIBPZSA-N	498.620	3.400	0	1	JGAF	
O=C(CCc1cccnc1)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@H](CC1CCCCC1)N2	82211287	SSVIGRGBCKGMMT-QFIPXVFZSA-N	488.592	3.184	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCOc3ccccc3)N(C(=O)c3ccco3)C2)c1	82214313	DILSVUNJQDULFY-DHIUTWEWSA-N	464.518	3.283	0	1	JGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O	82236468	LJDIMYNHMLULOS-XMMPIXPASA-N	480.609	3.022	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CC1CC1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95688815	VIFILZSBWJHORO-HYFFOGBASA-N	459.587	3.168	0	1	JGAF	
Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1ccncc1)O2	95708952	ITUSFDYBSKXPKS-RNHFSVANSA-N	488.588	3.444	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)CCN(C)C	95872714	IEBNCDQMHLDDBS-WOVHNISZSA-N	481.637	3.122	0	1	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)N1CCc2ccccc2C1	95887049	OFDCMTXAJHTHOC-ALNDXVPUSA-N	486.559	3.049	0	1	JGAF	
CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95891776	IWVJBRANISMXQG-DLVCFXQMSA-N	488.491	3.126	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NC3CCCCC3)O[C@H]1CO2	95892387	YLBMIRYNDDAMJN-VCOUNFBDSA-N	472.586	3.048	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N[C@H](C)c3ccccc3)O[C@@H]1CO2	95892960	YBRLGVDHYMUGPQ-PWFRSZSWSA-N	494.592	3.476	0	1	JGAF	
COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCn3cc(-c4ccc(OC)cc4)nn3)O[C@H]2CO)cc1	95904045	XWIUCUDQZWLWMH-AKFKNWHVSA-N	481.553	3.083	0	1	JGAF	
CC1(C)C(=O)[C@@H]2C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@](C)(C2=O)[C@H]1CC(=O)O	102569733	UKTUQKGXNWDYAI-IJEHOHCISA-N	470.518	3.246	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](C)CCc3ccccc3)N(C(=O)c3cnccn3)C2)c1	104609854	JNKYCSAWPCYKAG-UGIARPQZSA-N	488.588	3.423	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(CCOc2cc(F)c(C(=O)NS(C)(=O)=O)cc2F)CC1	207148505	RBDCMFVXRWYDPZ-UHFFFAOYSA-N	462.515	3.070	0	1	JGAF	
CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/OCC4CC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1	219005669	FWIBVRVAQMRAHT-KDUVOJEOSA-N	475.969	3.265	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1c[nH]ccc1=NC(=O)C(C)(C)C	963132374	AQCHNHZAIYEJFH-HZPDHXFCSA-N	460.556	3.280	0	1	JGAF	
COc1ccccc1CNC(=O)c1cc([C@@]2(C)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c[nH]1	963219134	CTYXCODINDXJML-WNCULLNHSA-N	470.529	3.364	0	1	JGAF	
CN1CCN(c2ccc(S(=O)(=O)NCc3ccc(-c4nc(-c5cccnc5)no4)cc3)cc2)CC1	1857618188	RPQSHYCDQHKNMB-UHFFFAOYSA-N	490.589	3.029	0	1	JGAF	
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccc(F)cc1C(=O)N2	1911578152	VCUPOKJPFBZHID-UHFFFAOYSA-N	463.517	3.453	0	1	JGAF	
CC1=C(CO)C(=O)O[C@H]([C@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	2356404151	DZDCMRGAFABKLR-VDINIQEHSA-N	470.606	3.401	0	1	JGAF	
O=S(=O)(c1ccc2c(c1)OCCO2)C1CCC(S(=O)(=O)c2c(F)cccc2F)CC1	36380434	OTWVDUYNRRJNNO-UHFFFAOYSA-N	458.504	3.295	0	3	JGAF	
COc1ccc([C@@H](CC(=O)O)NC(=O)[C@@H]2CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1	3992396	JSMSAVCWGLIOCE-MSOLQXFVSA-N	487.361	3.097	0	1	JGAF	
Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)cc1C	4128040	PKLWKMDJVMXNKX-PUJHRNRVSA-N	463.578	3.004	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NCCOCCO	4152562	ZBFZPEBSSLGLCM-TZIWHRDSSA-N	450.894	3.095	0	1	JGAF	
CCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1	27093547	MSLYBTUYFAYWQS-XZOQPEGZSA-N	481.593	3.150	0	1	JGAF	
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2c(=O)n(CC)c3ccccc32)CC1	27885393	JYKNKOIPZBSQTJ-UHFFFAOYSA-N	478.593	3.274	0	1	JGAF	
COc1ccc(NCc2cncn2C)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	28526309	WANRDDNBDWTNAM-UHFFFAOYSA-N	477.565	3.164	0	1	JGAF	
CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@@H](OC)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C	34148882	WBLGUPWFEQAHGH-NHEPLUMPSA-N	487.593	3.009	0	1	JGAF	
O[C@@](CN1CCN(CCCCCOc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F	45288269	YABYEEGNQFFNNY-SANMLTNESA-N	485.579	3.311	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ccccc5[nH]4)nn3C)cc2n(CCC)c1=O	73314582	DSNWPXFUFSXEPQ-UHFFFAOYSA-N	461.526	3.167	0	1	JGAF	
O=C(O)c1cccc(CNc2c3n(c(=O)n(Cc4ccsc4)c2=O)[C@H](c2ccccc2)CN3)c1	82209407	QRWSAXUHKBMVIA-FQEVSTJZSA-N	474.542	3.445	0	1	JGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C	82236375	ZXHHUKLVQYEHKT-NBGIEHNGSA-N	494.636	3.410	0	1	JGAF	
Nc1ncnc2c1nc(Sc1cc3c(cc1Cl)OCO3)n2CCC1CCN(C=O)CC1	95554509	YJCXOIOJSJIXQH-UHFFFAOYSA-N	460.947	3.200	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1nccs1)CC31CN(C(=O)C2CCCC2)C1	95665908	LBNPDLRAKGBRMV-FQEVSTJZSA-N	466.607	3.452	0	1	JGAF	
O=C(CCN1CCCCC1)N[C@H]1CC[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)O[C@@H]1CO	95675352	QXXUXEAVRGHKMM-QHAWAJNXSA-N	486.440	3.014	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95680598	AIQFTOWLBKOXQO-UAVUOLJFSA-N	485.556	3.431	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCOCC1)CC31CN(Cc2cccc(F)c2)C1	95865665	UIBKUOFCDQAKNU-XMMPIXPASA-N	493.579	3.371	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)[C@H]1CCCN1C	95872718	PIMBJQHAALXIRA-XMODGQSNSA-N	493.648	3.264	0	1	JGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NC1CCC1	95887385	KPSAIAGNOOFEEI-FIYPYCPBSA-N	486.396	3.193	0	1	JGAF	
CN(C)C(=O)CN1CCN(Cc2ccc(-c3nnc4n3-c3cccnc3Nc3ccccc3-4)cc2)CC1	96174002	IPGDPDMJXQNRPL-UHFFFAOYSA-N	494.603	3.259	0	1	JGAF	
CC(C)(C(=O)N[C@H]1[C@H]2CC[C@@H]1C[C@@H](C(=O)O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	100065713	XJQAEHQNLAKSQM-HGYGSNGRSA-N	468.520	3.007	0	1	JGAF	
O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2ccccc2c1	114602147	CJGUBEHBJWODAS-UHFFFAOYSA-N	450.564	3.472	0	1	JGAF	
O=C(c1ccccc1)N1CCN(C2CN(C(=O)c3ccc4c(cnn4-c4ccccc4)c3)C2)CC1	114831290	UVKDMKYKGJOKSL-UHFFFAOYSA-N	465.557	3.308	0	1	JGAF	
O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN(C(=O)[C@H]2CCCO2)CC1	144179294	FXNJICGUYLIULF-XMMPIXPASA-N	497.559	3.227	0	1	JGAF	
Cn1c(=O)n(CC(C)(C)C)c2ccc([C@H]3CCC(C)(C)[C@H](NC(=O)CCn4cncn4)C3)nc21	145253319	DZSHFSKDHKEPOI-FXAWDEMLSA-N	467.618	3.241	0	1	JGAF	
COc1c(Br)cc(/C=C/C(=O)NCCCN2CCOCC2)cc1Br	169346605	YWZORLJOLZCSCI-ONEGZZNKSA-N	462.182	3.072	0	1	JGAF	
O=C(/C=C/Cc1ccccc1)N[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	169693004	KEYYWKJLTWUQSG-VTUPLMDESA-N	486.612	3.240	0	1	JGAF	
O=c1nc(OC[C@@H]2CCCO2)cc2n1CCc1cc(OCc3cccc(-c4cncnc4)n3)ccc1-2	209703617	DCSIDQKAMACXGI-QFIPXVFZSA-N	483.528	3.455	0	1	JGAF	
Nc1ccc(CCNC(=O)[C@@H]2[C@@H](O)CC[C@@H]3CN4CCc5c([nH]c6ccccc56)[C@@H]4C[C@@H]32)cc1	209737813	LIYGLGZKJWIQDC-XYCLDAKMSA-N	458.606	3.415	0	1	JGAF	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1)[C@@H]1C[C@@H]31	253670873	JSIVHPBZAGHHLQ-OVMLJTRSSA-N	474.527	3.056	0	1	JGAF	
CN1CCN(CC(=O)N2CC[C@]3(N(C)C)C[C@@H](c4ccccc4)[C@@H]2[C@@H](c2ccccc2)C3)CC1	253670943	DAXDJUTYKJBGPM-VJJYRPMGSA-N	460.666	3.497	0	1	JGAF	
COc1cccc(-c2ncccn2)c1C(=O)N1[C@H]2CC[C@H]1[C@@H](N=c1cnc(C(F)(F)F)c[nH]1)C2	473179568	SYVOSCRGVASQFY-BPUTZDHNSA-N	470.455	3.241	0	1	JGAF	
CN1C=N[C@@H]2[C@H]1C(=O)N(CCCCc1cc3c4c(c(O)ccc4n1)C(=O)c1ccccc1-3)C(=O)N2C	586988821	WZYDSQBQWXIOBC-ZCYQVOJMSA-N	483.528	3.037	0	1	JGAF	
CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc5c(cc4[nH]3)OCC(=O)N5)ccc2s1	587034428	UUCZSMWFZXEGJH-UHFFFAOYSA-N	480.502	3.441	0	1	JGAF	
COc1cc(O)cc(-c2cccc(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c2)c1	587932146	OHUYNVUWZWBGGY-UHFFFAOYSA-N	472.545	3.361	0	1	JGAF	
Cn1nccc1C(=O)Oc1cccc([C@@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c1	962627539	GNUORVYUCKMFGS-HKUYNNGSSA-N	461.396	3.226	0	1	JGAF	
COC(=O)c1ccc([C@@]2(C3CCNCC3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1	962711955	SZIZSCSGELJDQL-OFNKIYASSA-N	480.458	3.473	0	1	JGAF	
Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@](C)(CO)c1cnn(C)c1C	1772613981	PKLQGPMSACVACY-XMMPIXPASA-N	469.492	3.179	0	1	JGAF	
NC(=O)C12CC3C[C@@H](C1)C(NC(=O)c1cccc(NS(=O)(=O)c4ccc(F)cc4F)c1)[C@@H](C3)C2	1772657907	JPOAXBHNIKMLBX-AFZNTHLPSA-N	489.544	3.176	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1ccc(C(=O)N(C)C)cc1	1857551351	UZFATNGRNWPHGI-UHFFFAOYSA-N	484.560	3.213	0	1	JGAF	
O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1cccc(F)c1)C2	1857576747	KCFDVNIFNJKLJL-QHCPKHFHSA-N	493.604	3.235	0	1	JGAF	
CO[C@@H]1C(=O)Nc2ccc(C=C[C@]3(C)CC[C@@H](C(C)(C)O)O3)c(O)c2[C@]1(O)c1ccccc1	2356377541	CUQIZNHWRUCSHA-RKLBZIAJSA-N	453.535	3.317	0	1	JGAF	
COc1ccc2c(c1)[C@H](O)[C@H]([C@@H]1COc3ccc(OC)cc3[C@@H]1OCCC1=CCNC(N)=C1)CO2	2356862145	UXFQWAOMKGIQDY-XQVMISGQSA-N	480.561	3.232	0	1	JGAF	
O=S1(=O)N[C@@H](Cc2ccccc2)COc2cccc(N3CCN(Cc4ccccc4F)CC3)c21	95570305	HFMVTQDETDQVOH-QFIPXVFZSA-N	481.593	3.430	0	3	JGAF	
COC(=O)[C@H]1C[C@@]2(N3CCCCC3)c3ccccc3N[C@H]2N1S(=O)(=O)c1ccc(C)cc1	203463815	LCYRKSXGEHPETF-YFNKSVMNSA-N	455.580	3.064	0	3	JGAF	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NC[C@H]2CCCO2)C(=O)[C@@]31C	2111808	SWNXCHNBTBRCPM-XGCWNURASA-N	488.544	3.325	0	1	JGAF	biogenic
CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1	4075584	QQHFEVSIYXOYOA-AKFKNWHVSA-N	464.566	3.028	0	1	JGAF	
CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCN(C4CCCCC4)CC3)cc2C[C@@H]1C	20209390	AITFBTGNDAUYBT-IBGZPJMESA-N	475.655	3.015	0	1	JGAF	
CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)C[C@H](O)c1ncccn1	28901634	JFBQVMGFFDWYRE-FQEVSTJZSA-N	498.008	3.139	0	1	JGAF	
CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)C[C@@H](O)c1cnccn1	28901638	ALDYWKCOIHUPAG-OAQYLSRUSA-N	498.008	3.139	0	1	JGAF	
Cc1nn(C(=O)c2ccc(S(=O)(=O)NC(=O)NCc3ccccc3)cc2)c(C)c1Br	29407088	RYRMFRYHWHJADT-UHFFFAOYSA-N	491.367	3.139	0	1	JGAF	
Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3cccc(-c4cccc(Cl)c4)c3)C2)cc1F	49031581	IHSZQDSRVOGZDF-IRXDYDNUSA-N	462.934	3.357	0	1	JGAF	
COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCC1CCN(C)CC1)NC2	58574949	GFWDPXHTWJXOEI-RUZDIDTESA-N	475.593	3.459	0	1	JGAF	in-vitro
NCC(=O)Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)C[C@H](CC1CCCCC1)N2	82209460	ZUGGNQUNXDBVIY-HNNXBMFYSA-N	480.396	3.027	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C	95691277	OBNHYLURRDQSSE-PNCHPQGNSA-N	460.619	3.433	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95699771	KOEXOIIEHYSPGP-DNVFCKCGSA-N	493.670	3.464	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)C(=O)c1ccncc1	95701634	WODRPUOJJLEBDV-QZTZHPFYSA-N	492.551	3.275	0	1	JGAF	
CCCN(C)C[C@H]1Oc2cc(-c3cccc(OC)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95708597	MVEXBGCTNBYGLZ-YDIMBITNSA-N	476.639	3.473	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95728034	GLOAZHLHGMWYCL-SFYKDHMMSA-N	489.638	3.172	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)[C@@H]1CCCN1C	95872711	PIMBJQHAALXIRA-YDNHHRFVSA-N	493.648	3.264	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21	95891644	MOYHZEGGBPCTNO-LXGCGDOSSA-N	457.458	3.325	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C(=O)N2C)O1	95891943	CWTLFDNKNGGUPO-SYYKKAFVSA-N	484.528	3.377	0	1	JGAF	
CCN(C)C(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(Cl)cc3)nn2)CC1	96927805	PTNRWKLCOUBCKB-UHFFFAOYSA-N	453.037	3.187	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1ccc([S@@](C)=O)c(=O)cc1[C@@H](NC(=O)[C@@H]1C[C@H]1C)CC2	103016460	YAXNMFYYWVWURY-QYXGWZTFSA-N	471.575	3.237	0	1	JGAF	
Nc1cc(F)c(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1[C@@H]1CC[C@H](O)[C@H](N)C1	139981022	RXCHWYUVXYDNBW-RWTORFTKSA-N	457.456	3.351	0	1	JGAF	
C[C@H](NC(=O)c1cnc(N)o1)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1	169709599	BQKMMLXWOXETAT-KBXCAEBGSA-N	473.480	3.444	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Cl)cnn23)cc1	253738137	PLDZLKXHZTZEPC-HDJSIYSDSA-N	463.995	3.058	0	1	JGAF	
CC[C@@H]1C[C@]2(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C[C@H](N[C@@H]3CCOC[C@H]3OC)C[C@@H]2O1	261155807	PWUWHWVTTQBHPZ-HUVNGLTLSA-N	497.558	3.095	0	1	JGAF	
CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586986592	DFPDIWNGOAZEAJ-HSZRJFAPSA-N	457.442	3.347	0	1	JGAF	
Cc1ccc2nc(N3CCOCC3)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(=O)n2c1	587588432	KPEVQVICIZFBGT-OFVILXPXSA-N	485.496	3.248	0	1	JGAF	
CC1(C(=O)O)CC(=O)C([C@]2(C)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)C(=O)C1	962960683	UEXBTTRZENHTAM-DQVLVPHSSA-N	453.457	3.211	0	1	JGAF	
CN(CC(=O)O)c1ccc(C(F)(F)F)cc1[C@@H]1N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963238793	WKHRLGGMVKUMDK-NQIIRXRSSA-N	459.424	3.463	0	1	JGAF	
CCn1cc(C(=O)C2CC2)c2cc(Nc3nccc(-n4cc(CN5C[C@@H](O)CO5)c(C)n4)n3)ccc21	1772627733	PWEKRGOZHHLNMO-HXUWFJFHSA-N	487.564	3.390	0	1	JGAF	
CN1CCN(c2nc(NCc3nc4ccc(Cl)cc4[nH]3)c3ncn(-c4cccnc4)c3n2)CC1	1857758061	UWGQWOKVYZBPQB-UHFFFAOYSA-N	474.960	3.104	0	1	JGAF	
COc1ccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ccccc3OC)CC2)cc1	2356301680	VSGAVNHYDZNJIK-AKFKNWHVSA-N	493.652	3.358	0	1	JGAF	
CC(=O)Nc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCOCC3)C[C@@H]2C(C)C)cc1	2356314009	WEVLYUQRUPHGLV-WPFOTENUSA-N	455.599	3.478	0	1	JGAF	
C[C@@H](CC[C@@H](O)CCO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1(C)C[C@H]3O	2356401103	STJSGKOODFMUKM-YFEFIJOGSA-N	452.676	3.498	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)C(=O)[C@H](OC(=O)C(C)=CC)[C@]2(C)CC[C@@](O)(C(C)C)[C@@H]12	2356509337	LYTPVRMVQVQYGM-FMCYAAFGSA-N	450.572	3.270	0	1	JGAF	
COc1ccc(NC(=O)N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3Nc2nccc(-c3cccc(F)c3)n2)cc1	2356847907	PAKYVDUJZVNLCL-YSFYHYPLSA-N	465.485	3.060	0	1	JGAF	
O=C(NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)OCc1ccccc1	13782134	PCLFVAAOFXTGFD-UHFFFAOYSA-N	480.498	3.072	0	1	JGAF	
CN(C)c1ccc(Oc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)C(=O)O)cc2)cc1	13797861	XIMLFZSNGXTRSL-HSZRJFAPSA-N	480.542	3.314	0	1	JGAF	
CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]2(C)C2=CC[C@@H](C3=C[C@@H](O)OC3=O)[C@]21C	14824626	VEIXZLQWLLLWKA-FWALMYSISA-N	484.589	3.251	0	1	JGAF	biogenic
CN(C)CCNC(=O)Nc1ccc(N(C)c2ccnc(Nc3ccc(CS(C)(=O)=O)cc3)n2)cc1	14945164	WDCDRYHNMJJKBE-UHFFFAOYSA-N	497.625	3.216	0	1	JGAF	
O=C(N[C@@H]1CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CCC[C@H]1O)c1ccc(O)cc1	15672233	SMPSHBYXBSNUNJ-QZTJIDSGSA-N	453.417	3.078	0	1	JGAF	biogenic
COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=C(Cc3ccccc3)C(=O)O[C@H]1C)C2=O	27523195	OMWAQNFPRMCHIQ-HNNXBMFYSA-N	471.531	3.379	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)[C@H](CC(=O)OCC(F)(F)F)c2cc3ccccc3nc2-1	29399718	BBTOCUQUNJHZSN-HXOBKFHXSA-N	488.418	3.116	0	1	JGAF	
C[C@@H](NC(=O)c1nsc(-c2ccc(Cl)cc2)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	29486832	DOFCYOZFBDZYPK-XUSGNXJCSA-N	490.923	3.435	0	1	JGAF	
C[C@@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CCO	44431412	AKZQHZDCJDFVJI-VXAFDOJISA-N	450.660	3.129	0	1	JGAF	
COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc(OC)c(NC(C)=O)c4)CC3)c2c1	45190664	IOZQNFYXSWMNOF-SANMLTNESA-N	478.593	3.498	0	1	JGAF	
Cc1cc(I)ccc1Nc1c(C(=O)N2CCNCC2)cc2nc[nH]c2c1F	45302448	MOWRNDLVXWLIOR-UHFFFAOYSA-N	479.297	3.404	0	1	JGAF	
NC(=O)c1ccn(-c2cccc(OC(=O)NCCOCCOc3c(F)cc(F)cc3F)c2)c1	95554629	DAPFDYBFBKZHNS-UHFFFAOYSA-N	463.412	3.178	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@H](C)N(C)C[C@@H]1C	95691405	TWDPSDBESUIWDD-VFCRVFHLSA-N	473.574	3.371	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)Cc1cccnc1	95702064	IINQSCAGDTZQOV-ZYLNGJIFSA-N	496.633	3.044	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1	95703074	XEVVMKRQKRWBDJ-AXHZCLLHSA-N	480.609	3.402	0	1	JGAF	
COC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O	95872202	UNXUVQNLDIFJJL-XPWALMASSA-N	460.530	3.388	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1	95892067	BQTFYWBFEVOYIE-HFSMHLIXSA-N	499.568	3.232	0	1	JGAF	
O=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO	95906479	KGEILZHIFGEFND-QYZOEREBSA-N	497.518	3.179	0	1	JGAF	
CCc1nc(-c2ccc(Oc3ccc(CC[C@](N)(CO)COP(=O)(O)O)cc3)cc2)c[nH]1	103301148	KCOJYASVXAFKBM-QFIPXVFZSA-N	461.455	3.163	0	1	JGAF	
N#Cc1ccc2c3c([nH]c2c1)C1(CCOCC1)c1cc(OCCN2CCOCC2)ccc1C3=O	117011216	IBMYPYYRWAXSPU-UHFFFAOYSA-N	457.530	3.391	0	1	JGAF	
C[C@@H](C[C@H](O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O	118924825	MWMOIWJQWNZGCC-UAKPHFESSA-N	466.659	3.446	0	1	JGAF	
COc1c(N(C)CCC2CCN(C(=O)OCc3cc(Cl)cc(Cl)c3)CC2)c(=O)c1=O	150314173	DCEZJKCJSOMURM-UHFFFAOYSA-N	455.338	3.473	0	1	JGAF	
O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1	261180965	WBVLCBQDISBZLH-AQYVVDRMSA-N	456.631	3.020	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(Cl)c(F)cc3[nH]2)cc1	586940131	KATYVKSNDIFMRK-SFHVURJKSA-N	450.923	3.306	0	1	JGAF	
COC(=O)c1ccc2oc(SCC3=C[C@@]4(CC(=O)c5cc(C)cc(N)c5O4)C(=O)CO3)nc2c1	587408052	DLKAOPKIHMJXMU-XMMPIXPASA-N	480.498	3.485	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2cc(OC)ccc2OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587592256	JPTBGLLTWOPSIF-NVQXNPDNSA-N	478.453	3.399	0	1	JGAF	
Cc1cc(C)cc(-n2c(N)c(NC(=O)c3c(C)c(O)c(C)c4c3OC(C)(C)C4)c(=O)n(C)c2=O)c1	653810865	GAVSPAGKSSVNOY-UHFFFAOYSA-N	478.549	3.023	0	1	JGAF	
CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@@]12NCCc1cnc3c(OC)cccc3c12	963027889	APADOGYLDGPANQ-HOFKKMOUSA-N	459.546	3.196	0	1	JGAF	
O=C(CCN1CCc2n[nH]cc2C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2	1857596366	QXEBSHMOHMVRKM-UHFFFAOYSA-N	465.608	3.176	0	1	JGAF	
CO[C@H]1c2c(n(O)c3c4c(ccc23)OC(C)(C)C=C4)C(C)(C)[C@H]2C[C@@]34CCCN3C(=O)[C@@]12NC4=O	2356517519	MLDRFVIRZQYMDK-OPEDPGLDSA-N	477.561	3.291	0	1	JGAF	
Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)cc2)cc1	13010114	SVHKSKMNHZQZJU-NRFANRHFSA-N	478.636	3.105	0	3	JGAF	
O=C1NCN(c2ccccc2)C12CCN([C@@H](c1cccs1)c1nnnn1C1CCCC1)CC2	72136270	NRGCQKIHOYSSNA-NRFANRHFSA-N	463.611	3.368	0	3	JGAF	
O=C(c1cccs1)N1CCC(c2nc3n(Cc4ccccc4Cl)[nH]nc-3c(=O)n2)CC1	100493943	GVPIYNRGWHYMNX-UHFFFAOYSA-N	454.943	3.249	0	3	JGAF	
O=C(NCCN1CCC(Cc2ccccc2)CC1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1	201442179	JLTGJHIZBQASPA-XMMPIXPASA-N	469.651	3.158	0	3	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O	4154504	HABIBLHSGPJMRG-CKUXNOBLSA-N	465.550	3.361	0	1	JGAF	
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N(C)Cc3ccccc3)c21	4757892	CYVKSOREKPTWCZ-UHFFFAOYSA-N	479.396	3.181	0	1	JGAF	
CN(C)c1nc(N(C)C)nc(N2CCC(NCC3c4ccccc4CCc4ccccc43)CC2)n1	13650745	MDQFGCGBTSYARU-UHFFFAOYSA-N	471.653	3.493	0	1	JGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)[C@@H]3CCC[C@H](N4CCOC4=O)C3)cc2)cc1	34801736	HVGJVSYGPSRPHL-DXIQSLLYSA-N	488.562	3.105	0	1	JGAF	
CCC(=O)N(C)[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O	34867610	SARWMCGFDDRURK-GEJGOZOKSA-N	459.539	3.305	0	1	JGAF	
C[C@@]12CC(=O)Nc3cccc(c31)N(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)Nc3ncccc31)C2	35872799	FBXYVANIRBOGJQ-NSOVKSMOSA-N	479.540	3.129	0	1	JGAF	in-vivo
Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc([C@H](c3ccccn3)N3CCOCC3)ns2)n1	64527938	WGAUPXIFFBAUQN-NRFANRHFSA-N	473.566	3.445	0	1	JGAF	
Cc1[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(Cl)cc32)c(C)c1C(=O)NCCN(C)C	71281139	CAYMYQQUHVMFID-HKWRFOASSA-N	472.033	3.415	0	1	JGAF	
CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CC(C)(C)O)OC3)cc1	71317965	MGIPTBOLCHDSDN-IVCQMTBJSA-N	469.586	3.417	0	1	JGAF	
CCCCOCCCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2)n1	82088056	CCWVPMXNAWHSTK-LJQANCHMSA-N	492.667	3.058	0	1	JGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2	82166041	ICOSLTUTVTYBHC-VIZSFHNOSA-N	486.657	3.057	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)Cc1cccnc1)[C@@H](C)CO2	95687713	WJVCIRMMRHPCSM-IMWIBFENSA-N	496.608	3.005	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)N(C)C[C@@H](C)[C@@H](OC)CN(C)C3=O)c1	95691565	VOXXDJJXVVGJRQ-YTZAWJCFSA-N	469.582	3.383	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Cc2ccccn2)[C@@H](CO)N3C)cc1	95877564	GVCKYAYXMFIFSC-AQHOXQCLSA-N	484.600	3.393	0	1	JGAF	
CN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@H]1CO	95878829	AEUWGDSTZGKNSC-IPELMVKDSA-N	455.349	3.151	0	1	JGAF	
CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CC[C@H](O)C(F)(F)F)c2cnccc12	210902864	IBCACDUJLGHIGJ-INIZCTEOSA-N	487.891	3.200	0	1	JGAF	
CC(=O)Nc1cc([C@H]2CN(C(=O)C[C@H](N)Cc3ccc(Cl)cc3)C[C@@H]2CO)ccc1Cl	299835096	KJKGSSLAAYJGFF-MISYRCLQSA-N	464.393	3.446	0	1	JGAF	
CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2nc(C(F)(F)F)ccc21	299857797	CZGWWIUWNQGMMH-UHFFFAOYSA-N	470.455	3.387	0	1	JGAF	
CN1CCC[C@H]1COC(=O)[C@H]1CCCN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C1	299882215	PISPYECQOALEMC-WMZOPIPTSA-N	458.540	3.208	0	1	JGAF	
COc1c(Cl)cccc1N1CCN(C[C@@H](O)CCNC(=O)c2cnc3ccccc3c2)CC1	473247236	BYXLAWSTXWDXIK-FQEVSTJZSA-N	468.985	3.200	0	1	JGAF	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1	586937418	DJMGGABFXBJSQU-ZETCQYMHSA-N	452.256	3.117	0	1	JGAF	
CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1	586965218	TZDVNSXHZDDNKQ-UHFFFAOYSA-N	457.873	3.434	0	1	JGAF	
CCOc1cc2oc(=O)c(-c3nc4cc(-n5cnnn5)ccc4[nH]3)cc2cc1Br	586999517	DZYUNYNXDOFXLS-UHFFFAOYSA-N	453.256	3.473	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2c1	587150942	VTEURWAZOBBVBG-HNNXBMFYSA-N	462.522	3.388	0	1	JGAF	
O=C([C@H]1Cc2ccccc2[C@@](Cn2nnc(N3CCCC3)n2)(c2ccc(F)cc2)N1)C(F)(F)F	962719272	XQKPOUNJJNYHSA-DENIHFKCSA-N	474.462	3.002	0	1	JGAF	
CC1(C)C[C@H]([C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)CCO1	963700992	HGQXGTZKDCPVKA-PVSGBFIBSA-N	452.551	3.046	0	1	JGAF	
Cc1cc(C(F)(F)F)nn1CC(=O)Nc1cncc(C(=O)c2cn([C@H](C)CO)c3ccncc23)c1	1772638597	VLEVHNYKAKBLSR-CQSZACIVSA-N	486.454	3.378	0	1	JGAF	
CCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3[nH]c(=N)sc3C(C)C)cn2C)cn1C	1857607115	OKRZNBZNRSIIIZ-UHFFFAOYSA-N	458.544	3.037	0	1	JGAF	
CNC(=N)N[C@@H]1CCC[C@@H]2CC[C@H]([C@H](O)C[C@H](CCc3ccc(O)c(OC)c3)OC(C)=O)C[C@@H]21	2356777919	HOPPGXHNKOVFBD-HFAAFMBOSA-N	475.630	3.345	0	1	JGAF	
CCN(CC)C(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)[C@@H](CC(=O)NCCc2ccccn2)C1	61923558	ITXMTMOJAMBPAA-JOCHJYFZSA-N	492.620	3.330	0	3	JGAF	
C[C@@]12C(=O)N(CCCO)CC(=O)N1C[C@H](c1ccc(Br)cc1)c1c2[nH]c2ccccc12	2130591	ADQPPVVSKBIWQR-HOYKHHGWSA-N	482.378	3.344	0	1	JGAF	biogenic
CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCCN1CCCC1=O	4042945	LZIYDPZHYIYIFK-AHWVRZQESA-N	478.593	3.372	0	1	JGAF	
CC(C)C[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(N)=O)C(C)C	13584824	YRVCUCHXJNOQRM-MLNNCEHLSA-N	477.646	3.162	0	1	JGAF	
NCc1cccc(NC(=O)CN2CCCC[C@H](NC(=O)Cc3ccc(-c4ccccc4)cc3)C2=O)c1	13588676	SPUMOMONDFBSFE-SANMLTNESA-N	484.600	3.491	0	1	JGAF	
C[C@@H](C[C@H](O)CC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	40164255	OXSBBBPDYVCAKC-HNZQQYDKSA-N	452.676	3.496	0	1	JGAF	endogenous,in-man
C#CCNC(=O)C[C@@H]1c2nc(NCc3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43553617	AXZZKOLTTKBFSD-JANYQERESA-N	467.635	3.310	0	1	JGAF	biogenic
O=C(NCCO)c1cccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)cc2)c1	45351803	XSRWACMRSXHTGN-UHFFFAOYSA-N	460.461	3.276	0	1	JGAF	
Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2nc(-c3cccnc3)sc2n1	66102686	PBAJDSDQGTWEPG-UHFFFAOYSA-N	481.969	3.112	0	1	JGAF	
COc1cc(N2CCN(CCO)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	72175942	JEFFNXSQZCCYRI-UHFFFAOYSA-N	479.972	3.311	0	1	JGAF	
Cc1ccc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)N3CCNCC3)co2)cc1	82071547	QBNXZNKALKUGIY-JOCHJYFZSA-N	464.591	3.114	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C	95693197	VFFXTZRIOLHXNX-XVTZWQNCSA-N	484.597	3.451	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@@H]1C(=O)NCCCN1CCN(C)CC1	104231631	SFOPYEJHJVXQTQ-VPUSJEBWSA-N	494.636	3.330	0	1	JGAF	
NC(=O)n1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(F)ccc21	148256639	ZUUUNVJQXYWLDH-BEFAXECRSA-N	492.885	3.298	0	1	JGAF	
NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@@H]3O5	169321289	ZYESGPQRGYSCFE-VLQWODCGSA-N	457.574	3.074	0	1	JGAF	
Cc1ccn2cc(CC(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)nc2n1	169707685	KPOHUAYAPHRLOL-UHFFFAOYSA-N	454.494	3.171	0	1	JGAF	
CN1CCN(C(=O)c2ccccc2-c2ccc3c4[nH]ncc4c(=O)n(CC(F)(F)F)c3c2)CC1	205522813	BAPJAEIMHRMYHX-UHFFFAOYSA-N	469.467	3.495	0	1	JGAF	
O=C(/C=C/c1cc(Br)cc(Br)c1)NC(=S)NNC(=O)Cc1ccccc1	217495142	VXWMHVFFLLIRAC-VOTSOKGWSA-N	497.212	3.489	0	1	JGAF	
N#Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2C2CNC2)CC1	218724188	XTVAOEKBSKZYFK-UHFFFAOYSA-N	486.477	3.480	0	1	JGAF	
CCCCS(=O)(=O)N[C@@H](Cc1c[nH]c2ccc(OCCCC3CCNCC3)cc12)C(=O)O	473135808	LHGKIJGKCHCHKN-QFIPXVFZSA-N	465.616	3.042	0	1	JGAF	
CC(C)C[C@H](NC(=O)Cn1c2c(c3cc(Br)ccc31)CC[C@@H](C(=O)O)C2)C(=O)O	473137298	XUXZKDWGLJYXFH-WBMJQRKESA-N	465.344	3.209	0	1	JGAF	
COc1cc2nc([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(C)cc3)[nH]c2cc1Cl	586940459	SGRFXFGDRYHPFT-SFHVURJKSA-N	462.959	3.175	0	1	JGAF	
Nc1nc(O)c2nc([C@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2n1	587010906	OARHRYUUSCFKLW-RSGFIROSSA-N	493.949	3.271	0	1	JGAF	
COCCN1C(=O)c2ccccc2[C@H](C(=O)NC[C@H]2CCCO2)[C@@H]1c1cn(C)c2ccccc12	621441605	KXNDSDDZFVPBSU-YWWLGCSWSA-N	461.562	3.401	0	1	JGAF	
COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCc1cnc(N)nc1	1772634507	GFPOLSRTRXLLEP-UHFFFAOYSA-N	469.615	3.351	0	1	JGAF	
CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(OCCOC(F)F)c2cn1)c1ccc(F)cc1	1772646423	LXVHTIRYGLPSHJ-INIZCTEOSA-N	453.421	3.349	0	1	JGAF	
CS(=O)(=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2c(Br)cccc21	1857565028	MGRFJKPQTTVQHC-UHFFFAOYSA-N	474.380	3.422	0	1	JGAF	
CC[C@](C)(C(=O)NC1CCCC1)N(C(=O)c1cnccn1)c1c(C)n(C)n(-c2ccccc2)c1=O	4104198	GRVUCKTZOGSVJF-AREMUKBSSA-N	476.581	3.149	0	3	JGAF	
O=C(C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1)N1CCN(C(=O)[C@@H]2CCCO2)CC1	201469855	ZLESSJJKWSIKIY-SFHVURJKSA-N	497.596	3.050	0	3	JGAF	
Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(N)=O)c1	13560314	TVEFLKDPDJKZTG-UHFFFAOYSA-N	468.944	3.467	0	1	JGAF	
O=C(NCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(CCC2CCCCC2)CC1	13833413	ZUAQLQYRWZWHEQ-UHFFFAOYSA-N	480.613	3.471	0	1	JGAF	
COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NS(=O)(=O)c4cccs4)C[C@H]2C(=O)N3)cc1	25189763	OESGIPWPVNZILS-UTKZUKDTSA-N	497.598	3.328	0	1	JGAF	biogenic
O[C@H]1Cc2ccccc2[C@H]1NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1	27553313	WAFWIRIIXUFABJ-RRPNLBNLSA-N	456.594	3.394	0	1	JGAF	
C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@@]1(C)c1cccc(O)c1	29126136	BASSZBBHUWOXEB-XENOMVGCSA-N	496.604	3.285	0	1	JGAF	
O=C1[C@@H]2Oc3c(O)ccc4c3[C@]23CCN(CC2CC2)[C@@H](C4)[C@]3(O)C[C@]12CCc1ccccc1C2	36286754	XALNSWJGDWVXQW-UMUOWMJJSA-N	457.570	3.311	0	1	JGAF	
CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1Oc1ccccc1)[C@@H]32	69482536	FXGQSCPFAGCGFX-XEHBSKCQSA-N	490.600	3.157	0	1	JGAF	biogenic,in-vitro
CCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	82198826	QLBQARFSPIWZNL-VABKMULXSA-N	473.614	3.490	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1cccc(OC)c1OC	82214388	IJQYSXZPFLDSKU-IUWBXILLSA-N	482.577	3.481	0	1	JGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1[C@@H](C)CC	82236441	IGASMZUZEGHRDL-QTLGCAHFSA-N	494.636	3.266	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)OC[C@@H](C)NC[C@@H](C)[C@@H](OC)CN(C)C3=O)cc1	95688457	AVBHYNTVSDLUSA-QZMQVMSPSA-N	470.570	3.433	0	1	JGAF	
CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)CCC)ccc2OC[C@H]1C	95692520	RUFIKNIWNRYTLQ-HMFYCAOWSA-N	476.618	3.351	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95708565	NHDNOGXITBUFHL-DRSNIGMVSA-N	478.586	3.130	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]2O[C@H](CC(=O)NCc3ccccc3F)CC[C@H]21	95887940	ZXWNELSBOUURIZ-BPUDTRNYSA-N	495.551	3.261	0	1	JGAF	
CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(C)cc4)cc3C(=O)N2C)O1	95888765	CMUVWOKPIDBKTN-RCZSKKKRSA-N	466.538	3.156	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95892268	ZFHJCXHZQGMPIN-BUVFEPMLSA-N	487.503	3.124	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccnc1	95900578	OBJFROVCRIKTIC-GUAAGHCTSA-N	494.592	3.237	0	1	JGAF	
COc1cc(OC)nc([C@H](O)c2cccc(Oc3ccccc3)c2NS(=O)(=O)C(F)F)n1	103182404	JJCOCNLIIIJMKQ-GOSISDBHSA-N	467.450	3.332	0	1	JGAF	
COc1cc([C@@H]2CCN(CCO)C[C@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1	114010919	UVPQQVIBGBMPDZ-GBXCKJPGSA-N	489.576	3.300	0	1	JGAF	
CC(C)[C@@H](O)CC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	137565770	SOWQHVUKEGVMMG-ZQPKGGOUSA-N	452.676	3.496	0	1	JGAF	
Cc1ccc(-n2nc(N3CCN(C4CCCCC4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1	142432145	YBBXFDWTOGUXKY-UHFFFAOYSA-N	485.596	3.325	0	1	JGAF	
O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N1CCC1)CO2	149467935	MPZWDHCBMRWMBU-VWNXMTODSA-N	456.608	3.188	0	1	JGAF	
NC(=O)c1c(-c2ccc(Oc3ccc(F)cc3F)cc2)nn([C@@H]2CCCN(C(=O)/C=C/CO)C2)c1N	150320131	LBHJIGUWWMPNNW-NKEDHYFDSA-N	497.502	3.014	0	1	JGAF	
C[C@@]1(c2cc(NC(=O)c3cnc(C(F)(F)F)cn3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1	207721635	CWADWULNGVXIKU-IBGZPJMESA-N	499.490	3.200	0	1	JGAF	
CN(C[C@H]1C[C@@H](C2=N[C@@H](c3cccc(OCc4ccccc4)c3)[C@@H]3C(N)=NC=CN23)C1)N1CCNCC1	253659047	GUDFNEWEEHZYCE-UICHKGEESA-N	499.663	3.010	0	1	JGAF	
COc1ccc(Cc2nc3cccc(C(F)(F)F)c3[nH]2)cc1S(=O)(=O)N1CCOCC1	586957015	OTWKIOLJGBATOW-UHFFFAOYSA-N	455.458	3.202	0	1	JGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(Cl)c(F)c(F)c4[nH]3)c2c1)N1CCOCC1	586959314	JMDXLPGLJRLINU-UHFFFAOYSA-N	480.880	3.436	0	1	JGAF	
COC(=O)N1C[C@@H]2Cc3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)C[C@@H]2C[C@@H]1C(=O)O	586987795	GJFGWMLEUJBISK-QHRIQVFBSA-N	458.470	3.408	0	1	JGAF	
CN[C@H](c1cccnc1)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	587222958	MMWVMEFMZXNZMK-GOSISDBHSA-N	480.511	3.190	0	1	JGAF	
O=C(CCn1c(O)nc2ccccc2c1=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587658486	RPYATRAGRAEOLA-UHFFFAOYSA-N	474.423	3.488	0	1	JGAF	
CCn1ncc([C@]2(CN3CCOCC3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587767994	ZLDICVKCTPIXRG-SZNDQCEHSA-N	451.384	3.223	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cn1cnc(C(F)(F)F)c1	1857534321	IOXGLORBYLIXLW-UHFFFAOYSA-N	471.443	3.184	0	1	JGAF	
CCOC(=O)CSc1ncc(C(=O)NCCCc2ccccc2)c(=O)n1Cc1ccccc1	1857753202	NRDYJLMDESXIGM-UHFFFAOYSA-N	465.575	3.309	0	1	JGAF	
Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)C[C@H]2C)c1	4035142	YCJYGQNYTNGXDJ-GOSISDBHSA-N	499.662	3.138	0	3	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NC[C@@H](C)O)c1	786216	MRTCLSFCVQNRTN-RVSNTGDXSA-N	498.620	3.298	0	1	JGAF	
O=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)NCc5ccco5)CC4)cc13)CCCC2	9970048	GCAXMHWZAYSQKG-UHFFFAOYSA-N	497.573	3.122	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2[C@@H]2c4cc(Cl)ccc4CCN2C3=O)cc(OC)c1OC	13681243	ADAYFRUPXFEKLX-DXIQSLLYSA-N	498.963	3.438	0	1	JGAF	
CCCN(CCCCN1C(=O)c2ccccc2S1(=O)=O)[C@H]1COc2cccc(OC)c2C1	13737080	YPAYGSNPZFENEG-GOSISDBHSA-N	458.580	3.336	0	1	JGAF	
OC[C@H](Cc1ccccc1)NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1	13802536	GDIIVCHUJPZCJM-DEOSSOPVSA-N	458.610	3.339	0	1	JGAF	
NCCCNCCCCCCCCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1	27653191	ZDPOQSOUIYBQJQ-AREMUKBSSA-N	482.669	3.057	0	1	JGAF	
CC(C)C[C@H](N[C@H](O)[C@@H](CC(C)C)C[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O	27891182	SXSOEPGWTWDLDR-SLFFLAALSA-N	472.519	3.210	0	1	JGAF	
CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN1CCCCC1	27900445	PBHONWPIGUOEOK-HHHXNRCGSA-N	459.546	3.108	0	1	JGAF	
O=C([C@@H]1CCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1	28817858	NMEJJNBJNRNRJQ-IBGZPJMESA-N	486.407	3.344	0	1	JGAF	
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC[C@H](O)CN1CCOCC1	29559580	COMSCFFBTPULJA-OAHLLOKOSA-N	462.909	3.246	0	1	JGAF	
CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)Cc1cc(F)cc(F)c1	29561536	YGWTVCKBAXWHCL-NRFANRHFSA-N	451.558	3.337	0	1	JGAF	
O=C(Cn1cnc(NC(=O)c2ccc(Cl)s2)n1)Nc1ccc(-n2ccccc2=O)cc1F	35821322	KAUVVMPQUJSRIS-UHFFFAOYSA-N	472.889	3.174	0	1	JGAF	in-vitro
COc1ccccc1N1CCN([C@@H](C)CCN2C(=O)N[C@@H]3c4ccccc4S[C@H]3C2=O)CC1	40424446	NZIVADKFVXKLKM-JJEOQYAHSA-N	466.607	3.363	0	1	JGAF	
COc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(F)c4)nc3n(CCNC(C)=O)c2=O)cc1	40955200	AQIXMNSRAGTTDU-UHFFFAOYSA-N	496.930	3.403	0	1	JGAF	
COc1ccc(Cn2c(=O)c(NCCN3CCOCC3)nc3ccc(-c4ccc(F)cc4)nc32)cc1	43021347	FNHUFWBCAUYKDS-UHFFFAOYSA-N	489.551	3.399	0	1	JGAF	
CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21	45337339	KCNCCZCAVYLQAH-UHFFFAOYSA-N	459.514	3.345	0	1	JGAF	
OCCN1CCN(c2ccc(Nc3ncc4ncn(Cc5cc(F)cc(F)c5)c4n3)cc2)CC1	53184763	QMQPMPDJBZTFMR-UHFFFAOYSA-N	465.508	3.011	0	1	JGAF	
COc1ccc(CCNc2nc(N3CCC[C@@H](C(N)=O)C3)nc3cc(OC)c(OC)cc23)cc1OC	82127880	FFEZMWONFZNWLI-QGZVFWFLSA-N	495.580	3.021	0	1	JGAF	
COc1ccccc1CCNc1nc(N2CCCN(C)CC2)nc2cc(OC)c(OC)cc12	82128740	YZSSAMSDJPNJOO-UHFFFAOYSA-N	451.571	3.452	0	1	JGAF	
Cc1cn([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(F)c4)c3)C2)c(=O)[nH]c1=O	95572108	VKKBIMQBPPRDGK-SFHVURJKSA-N	453.470	3.312	0	1	JGAF	
CN1CCN(c2nc(C3=C(c4c[nH]c5c(Cl)cccc45)C(=O)NC3=O)c3ccccc3n2)CC1	95575999	AQGHYUYFBXMRBC-UHFFFAOYSA-N	472.936	3.084	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccc(F)c1)O2	95730382	OYMACNCEHZXLLK-ZKLGMUCWSA-N	455.530	3.246	0	1	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(Cl)cc2)O1)NCCc1ccccc1	95887190	CXJRMLHIKXWLHJ-ZKGSSEMHSA-N	473.013	3.198	0	1	JGAF	
COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(C)cc5)[C@H](C2)N(C)CC[C@]314	101096829	DXMFOUDANJICCW-OAPWEFDLSA-N	458.558	3.194	0	1	JGAF	
C[C@@H](Oc1ccccc1Cl)C(=O)NN1C(=O)CC(=O)N(c2ccc(Cl)cc2)C1=S	102957417	VBIXKRWOKIDSTJ-LLVKDONJSA-N	452.319	3.342	0	1	JGAF	
Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CC2)NCC3)cn1	114983017	DFMHXIQQNBLTKY-HSZRJFAPSA-N	487.025	3.349	0	1	JGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cccc(F)c3)CC2)C1	118804764	YWETXYVWGHGDPH-UHFFFAOYSA-N	484.539	3.190	0	1	JGAF	
CC(C)(C(=O)NC1[C@H]2CCC[C@H]1CC(C(=O)O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	137935262	JBFDKOOTXBMPAU-ZRDSACAASA-N	482.547	3.397	0	1	JGAF	
CSCC[C@H](NC(=O)c1ccc(NC(=O)Cc2csc(N)n2)cc1-c1ccco1)C(=O)O	169352696	RIOVMAIVECABCG-INIZCTEOSA-N	474.564	3.103	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](N)CC(F)(F)C1	169699290	GZHPOGVPEBAKBW-JTQLQIEISA-N	483.495	3.219	0	1	JGAF	
COc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC2CCC2)ncc1Br	169705063	MMWRDRDPGBVJCQ-UHFFFAOYSA-N	463.332	3.395	0	1	JGAF	
CC[C@@H]1CCC[C@@H](CC)C(=O)NCCC[C@@H](CC)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC1	238767524	RSMFLBIGOXZFRL-GDKAGUMQSA-N	456.668	3.105	0	1	JGAF	
COCCN(CC(F)F)c1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1	261173973	UKAPYOLIFVZDSU-OXJNMPFZSA-N	463.529	3.049	0	1	JGAF	
CC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCOCC3)n2)CC1	299854635	AEOIDPZANNPVRM-UHFFFAOYSA-N	450.465	3.197	0	1	JGAF	
CC[C@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1	299877860	HZDXLRPJQQJTOV-WEYGHZABSA-N	493.048	3.012	0	1	JGAF	
O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(Cl)ncc(Br)c3[nH]2)cc1	586946569	MDLQAHWXWBLPJW-LLVKDONJSA-N	471.764	3.498	0	1	JGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc(Cc4ccc(C(=O)O)cc4N)[nH]c3c2)cc1	587251031	WRZWMUIDDFSTOF-UHFFFAOYSA-N	452.492	3.244	0	1	JGAF	
CCOC(=O)[C@@]1(c2csc(NC=O)n2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587376186	PACXGOFJKCVYLJ-GCJKJVERSA-N	456.451	3.374	0	1	JGAF	
COC(=O)[C@@H]1C[C@]2(CN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587579857	ADJDOJAYQXXSSY-PQNFPLSNSA-N	455.463	3.275	0	1	JGAF	
Cn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1ccc(CS(C)(=O)=O)cc1-2	653721787	YEKPMJJEOSAZID-UHFFFAOYSA-N	456.474	3.403	0	1	JGAF	
CCOC(=O)[C@]1(c2cnn(C)c2)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C	963904073	OEEPXDZTRQOADQ-KOSHJBKYSA-N	457.527	3.172	0	1	JGAF	
C[C@@H](O)CNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1	1772621412	QFLBKOYCTHTQES-KZFRKFNSSA-N	475.536	3.374	0	1	JGAF	
CCn1cc(C(CC)(CC)c2ccc(OC[C@H](O)CO)c(C)c2)cc1C(=O)NCC(C)(C)O	1857768698	LXRNHNSUYQRKIM-OAQYLSRUSA-N	460.615	3.155	0	1	JGAF	
O=C(NCc1ccccc1)NC[C@@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@H]1O	2356299726	NNQPMVBGZNGFTN-QTJGBDASSA-N	451.523	3.204	0	1	JGAF	
CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=C[C@](C)(O)C[C@H](C)CC=C[C@H]3[C@H]1O	2356425097	FMVOQLPSYHHBLW-ANKJYPMASA-N	465.590	3.246	0	1	JGAF	
CC1CCN([C@@H]2[C@H](CN(Cc3ccc(F)cc3)Cc3ccc(F)cc3)O[C@@H](CO)[C@H]2O)CC1	2356444692	FIWCUDWIKSXNDB-QEGGNFSNSA-N	460.565	3.188	0	1	JGAF	
O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1	8438920	ZQYZOUKVYYWNSK-WOJBJXKFSA-N	451.498	3.394	0	3	JGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2	777676	PVNDAUIDNQUSJV-ISKFKSNPSA-N	465.594	3.182	0	1	JGAF	
CC[C@@H](C)N1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	13147271	VGVBIXXFDSOSQR-ZBANMGKKSA-N	495.620	3.278	0	1	JGAF	
COC(=O)CCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	13682653	GEVYQENQORSCRX-UHFFFAOYSA-N	472.382	3.211	0	1	JGAF	
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C2(Cc4cc6ccccc6cc4C2)C[C@@]3(O)[C@H]1C5	13762221	SCBRAASOETWQCS-KFDULEKRSA-N	453.538	3.294	0	1	JGAF	
COc1ccc(CCN(C)CCCN2CCc3ccc(OC)c(OC)c3CC2=O)cc1OC	29314181	HODDNGGJDAUBQL-UHFFFAOYSA-N	456.583	3.213	0	1	JGAF	
CC(=O)O[C@H]1CC[C@@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC=O)C[C@]4(O)[C@@H]3CC[C@@H]2C1	40368617	BKUDPOIYONFVMG-RFNVKSGNSA-N	460.567	3.327	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccccc2F)N(C(=O)CN(C)C(=O)c2ccccc2)C1	82207907	QRMBTGLVPYKFMQ-VWNXMTODSA-N	483.584	3.043	0	1	JGAF	
Cc1cc(S(=O)(=O)C2CCCC2)cc(=O)n1[C@@H](C[C@H]1CCCCO1)C(=O)Nc1nccs1	95604165	HCVHVRCQVFIMNC-APWZRJJASA-N	479.624	3.469	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@H]1C	95688989	NNNVUZWVJCJNJO-QZTZHPFYSA-N	454.571	3.046	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95701306	JGCJXAFJFRIGQK-SPEDKVCISA-N	479.643	3.072	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)Cc1cncnc1	95728357	YULGXYJJTAAZHO-RHGYRFJNSA-N	479.556	3.030	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H]1CO2	95888146	LPIZBVBGNXMKFZ-PFATUAPWSA-N	491.588	3.391	0	1	JGAF	
COc1ccc(C(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@@H](CO)N3Cc2ccc3c(c2)OCO3)cc1	95894386	UVZCQSTZPWNCRZ-PPJWLVRDSA-N	458.514	3.413	0	1	JGAF	
CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](O)/C=C/[C@](C)(O)C[C@@H](C)C/C=C/[C@H]3[C@@H]1O	105566994	UMHVFKLUODBPSC-USMISTALSA-N	451.607	3.311	0	1	JGAF	
COC(=O)c1sc(N2C(=O)C(=O)[C@@H](C(=O)c3ccc(C)o3)[C@@H]2c2ccc(F)cc2)nc1C	110751961	PSACMYWCRNRLDJ-CVEARBPZSA-N	456.451	3.435	0	1	JGAF	
COc1cc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)ccc1OC[C@H](O)C1CC1	118798454	QKWXHKFUQHMBFV-FQEVSTJZSA-N	452.898	3.359	0	1	JGAF	
COc1ccc2c(OCc3nnc4ccc(-c5ccc(S(=O)(=O)N(C)C)cc5)nn34)ccnc2c1	166071268	RMUBITCHRMPKBB-UHFFFAOYSA-N	490.545	3.177	0	1	JGAF	
CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)/C(=C/c1ccco1)NC(C)=O)C(C)(C)C	169338822	DFXCPUSMSWWOHT-ZIWPZCJISA-N	489.613	3.280	0	1	JGAF	
CC1(C)O[C@@H]2CC(=O)O[C@]2(C)[C@H]1CC(=O)C[C@@H]1C(=O)CC[C@]23C[C@]12C(=O)O[C@H]3c1ccoc1	238761291	LSEULWBQXSINKV-RRSYYYBZSA-N	456.491	3.082	0	1	JGAF	
C[C@H](NC(=O)c1cn[nH]c1)c1ccc(O[C@H]2CCN(c3ccnc(N(C)CC(F)F)n3)C2)cc1	261150449	OTGVMUGTXPRCEN-KXBFYZLASA-N	471.512	3.050	0	1	JGAF	
O=S(=O)(NCc1nc2c(Br)ccnc2[nH]1)c1ccc(Br)s1	586942541	MJVFVOMZPGADQR-UHFFFAOYSA-N	452.153	3.023	0	1	JGAF	
O=C(c1nn2cccnc2c1Br)c1c(CO)oc2cc(Br)cnc12	587274126	SXKZXDDKFRMWIU-UHFFFAOYSA-N	452.062	3.119	0	1	JGAF	
C[C@]1(c2cc(C(F)(F)F)ccc2Br)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963211255	BMTYNNDRFWHDEQ-DOXZYTNZSA-N	483.288	3.212	0	1	JGAF	
C[C@@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccc(C(F)(F)F)cc2)no1	1772614564	QLENNUPBCLQXOM-GYSYKLTISA-N	464.404	3.425	0	1	JGAF	
NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c([S@](=O)Cc2ccccc2)cc1Cl	1857590220	JLKREKAPCORGQO-MUUNZHRXSA-N	455.001	3.358	0	1	JGAF	
Cc1ncccc1-c1cc(F)cc(N2C[C@H](N3CCN(C(=O)c4nccs4)CC3)CC2=O)c1	1857763158	BNHZQIKQIGWSQA-HXUWFJFHSA-N	465.554	3.216	0	1	JGAF	
C[C@@H](C[C@@H](O)CC(C)(C)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356285132	OXSBBBPDYVCAKC-QIVYXDODSA-N	452.676	3.496	0	1	JGAF	
COc1ccc(NC(=O)NC[C@@H]2O[C@H](Cc3cc(-c4cccc(O)c4)on3)CC[C@@H]2O)cc1	2356320003	ZEPGGOYPWOBIFG-FUDKSRODSA-N	453.495	3.329	0	1	JGAF	
C[C@H](C[C@H](O)C(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356867684	WURGVTTXAYJRCC-WQSODRIVSA-N	499.714	3.397	0	1	JGAF	
C[C@@H](C[C@H](O)C(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356867685	WURGVTTXAYJRCC-ZTFDODRLSA-N	499.714	3.397	0	1	JGAF	
Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3cc(C)cc(C)c3)CC2)cc1	8680059	DKEZNTUTKPVAMN-UHFFFAOYSA-N	459.568	3.084	0	3	JGAF	
CCc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)c1	9428935	GLKAIKRKWWGHPZ-HJPURHCSSA-N	455.580	3.338	0	3	JGAF	
O=C1CCN(S(=O)(=O)c2ccccc2)CCN1CCOCc1ccc(C(F)(F)F)cc1	13659668	WCFPDAHATPDZRF-UHFFFAOYSA-N	456.486	3.145	0	3	JGAF	
CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1	4080635	SGQKDHUXYNOQAN-SYYKKAFVSA-N	472.948	3.422	0	1	JGAF	
CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccccc1	13674884	KFNGTMYAUXOSRF-UBFVSLLYSA-N	461.606	3.409	0	1	JGAF	
CCC(=O)c1c(-c2ccccc2)nn(C)c(=O)c1NCCN1CCN(c2ccccc2OC)CC1	13863381	WWXDGSCJMHTQQR-UHFFFAOYSA-N	475.593	3.283	0	1	JGAF	
COCCNC(=O)C[C@@H]1c2nc(Nc3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43553603	VVDYAEPTFBJWIZ-WDOULJOOSA-N	473.639	3.455	0	1	JGAF	biogenic
Cn1cc(-c2cccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc23)cn1	71388861	MMCVYWQYORICCQ-UHFFFAOYSA-N	453.510	3.191	0	1	JGAF	
CC[C@@H](COC)Nc1nc(N(C)CCN(C)C(=O)c2ccncc2)nc2cc(OC)c(OC)cc12	82118245	CWBDHPPRVAQVDN-SFHVURJKSA-N	482.585	3.087	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)c2cccnc2SC)C1	82198236	SXGMXYUEJWDMES-GWWHBBDRSA-N	471.623	3.442	0	1	JGAF	
CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)c(F)c2)CC1	95573940	ZSQFUAXMTVBXLK-UHFFFAOYSA-N	478.546	3.102	0	1	JGAF	
Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4ccc(Cl)cc4)c3)C2)c(=O)[nH]c1=O	95590860	JYMOWFPJMLEQTQ-INIZCTEOSA-N	491.953	3.022	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95680594	AIQFTOWLBKOXQO-XVTZWQNCSA-N	485.556	3.431	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@H]1CN(C)C(=O)C1CC1	95730844	SBQRHQGOZJVRTE-QQMNAOGKSA-N	490.597	3.130	0	1	JGAF	
CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1	95888056	ZEKNTQVZKVDERX-UZKOGDIHSA-N	457.571	3.064	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1	95891785	ZICSOVZFIWRYCS-CBQOVEMMSA-N	457.571	3.112	0	1	JGAF	
COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccc4F)nn3)O[C@@H]2CO)cc1	95906790	RHKONGSZIWJHSQ-AVCGJXAMSA-N	469.517	3.213	0	1	JGAF	
Cc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)COC/C=C\CCNC2=O	169292409	GBBLFQQTZWGDGP-WEWUCHKYSA-N	479.621	3.074	0	1	JGAF	
Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@]1(C)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2	169294441	IDOZZJFHEYUHMV-YCUHYIEKSA-N	467.031	3.247	0	1	JGAF	
O=C(O)CCNC(=O)c1ncc2c(cc(CCc3ccccc3)c(=O)n2Cc2ccccc2)c1O	169711007	CJDQJFHCXLGXOK-UHFFFAOYSA-N	471.513	3.140	0	1	JGAF	
COCCN1CCC(Nc2cc(-c3cnn(C)c3Oc3ccccc3)nn3c(C)nnc23)CC1	213521287	PJTPCQIRWHWEQQ-UHFFFAOYSA-N	462.558	3.148	0	1	JGAF	
COc1cc(C#N)cnc1C(=O)Nc1cc(F)c(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)c1	223548610	VKYSOWBJISLWOU-LIRRHRJNSA-N	469.370	3.373	0	1	JGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C(=O)[C@@H]3O[C@H](C)[C@@H]5CC(=O)[C@H]4[C@]35C)C2)O[C@H](C)[C@@H]1O	255277426	WOLJVUSLKTUJMB-KABVMSJSSA-N	488.621	3.217	0	1	JGAF	
C[C@H](O)COc1cc(Cl)c(-c2nc(N3CCN(C(=O)C4CC(C)(C)C4)CC3)no2)cc1F	299833048	HGBHQAZHQPKOLS-ZDUSSCGKSA-N	466.941	3.374	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3c(F)c(F)c(F)c(F)c3[nH]2)C(C)C)cc1	586933338	PPAFVKKUEJZQJB-QGZVFWFLSA-N	472.464	3.431	0	1	JGAF	
Cc1cc(F)c2[nH]c([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1	586934242	DKMVTQMXFATFQU-GOSISDBHSA-N	469.542	3.125	0	1	JGAF	
CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2nc(Br)c[nH]c-2n1	586938110	USRIEYOYCFLPDZ-LBPRGKRZSA-N	470.418	3.457	0	1	JGAF	
CCn1nccc1[C@]1(CC(=O)C(=O)OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587342536	OAQJKACRCGGTIW-URXFXBBRSA-N	452.438	3.134	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@@H]1OC(C)(C)O[C@@H]1CO[C@]21COC(C)(C)O1	587840254	XLJJGOGDVJUHGZ-BZISLDNASA-N	472.351	3.347	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(C)(=O)=O)cc2N2CCOCC2)N1	587845941	CDHFXMICAIVXSO-ASSNKEHSSA-N	483.403	3.452	0	1	JGAF	
COc1ccc(CCNC(=O)Cc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)cc1OC	587923994	XDZCGPNOUTVNJN-UHFFFAOYSA-N	475.592	3.100	0	1	JGAF	
CC(=O)Oc1ccc(C[C@@H](OC(C)=O)C(=O)O[C@@H](C)c2nc(C)c(C)nc2C)cc1OC(C)=O	653758701	SFVQZCLUQOZCQI-OYHNWAKOSA-N	472.494	3.031	0	1	JGAF	
COc1ccc2c(c1OC)[C@](C[C@H](N)C(=O)O)(c1cccs1)N(C(=O)c1ccccc1N)CC2	963154742	MFHAZTGOWCDIBW-BVZFJXPGSA-N	481.574	3.092	0	1	JGAF	
CCOC(=O)CCC[C@@]1(c2ccccc2OC(C)=O)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21	963512585	XIQAGRRXOUHTSL-DFBJGRDBSA-N	455.507	3.202	0	1	JGAF	
CN(C)C(=O)C1CCN([C@H]2CC[C@H](Nc3ncnc4[nH]cc(C5CCOCC5)c34)CC2)CC1	1772609650	YHPNSADHHQBCBC-MXVIHJGJSA-N	454.619	3.375	0	1	JGAF	
O=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1c(Cl)cccc1-n1nccn1	1772655450	BCYYFOGZYGZCHV-STQMWFEESA-N	451.840	3.493	0	1	JGAF	
CCCS(=O)(=O)NC[C@@H]1C=C(C)[C@@H](CC(=O)N2CCN(c3ccccn3)CC2)C[C@H]1C(C)C	2356301080	UWQSRTDURURJND-VJBWXMMDSA-N	476.687	3.304	0	1	JGAF	
O=C1N[C@@H]2CS[C@H](CCCCC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)[C@H]2N1	2356762172	FEXNMOZXUCJPAI-WXSGIJPSSA-N	458.672	3.134	0	1	JGAF	
CC1CCN(C(=O)c2[nH]cnc2C(=O)NCc2ccc(CNC(=O)OC(C)(C)C)cc2)CC1	36388179	SAXBXPGJIZNSSM-UHFFFAOYSA-N	455.559	3.237	0	3	JGAF	
CCCN1CCN(C(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3c2c2ccccc2n3C)CC1	59919798	VIOQVUNLOLBAAG-UHFFFAOYSA-N	459.550	3.054	0	3	JGAF	
O=C(NCc1cccc(C(F)(F)F)c1)c1ccc2sc([C@H]3C[C@H](O)[C@@H](CO)O3)nc2c1	61903783	CSJCQPJAIAOZNO-GVDBMIGSSA-N	452.454	3.428	0	3	JGAF	
COc1ccc(/C=C/c2ccccc2C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)cc1OC	13441395	KUHNCWAFHCUZAU-VKXNWWILSA-N	458.514	3.270	0	1	JGAF	
COc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2cc1Cl	13863035	CPYTXHMLULQLQU-KBXCAEBGSA-N	455.942	3.022	0	1	JGAF	
COc1ccc(CCNC(=O)[C@H]2CCCN(C(=O)c3cc4sccc4n3C)C2)cc1OC	20382800	OXZMQLBNWYYEBH-KRWDZBQOSA-N	455.580	3.468	0	1	JGAF	
CC[C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCC5CC5)[C@]5(CCC[C@@H](C)O5)NC(=[N+]34)N2)O1	27096617	GVKZCTANMRKQFG-XPEZMSOHSA-O	458.623	3.179	0	1	JGAF	
CN(C)c1ccc([C@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C[C@@H]2N)cc1	27409152	DTFGNLLKQWLDOU-XLIONFOSSA-N	468.504	3.310	0	1	JGAF	
C[C@H](Cc1ccc2c(c1)O[C@](C(=O)O)(C(=O)OCCC1CC1)O2)NC[C@H](O)c1cccc(Cl)c1	29559833	PJMPFRSKYKBZKK-LYWOYCCESA-N	489.952	3.490	0	1	JGAF	
CN[C@@H]1[C@@H](O)[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	34000770	QKBKQHZMMIJMJW-NPYOGTTKSA-N	482.540	3.325	0	1	JGAF	biogenic
Cc1c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3C(C)C)C(=O)O)cc2)c(=O)n(C)c(=O)n1C	34313788	RCMILHNCCRVJJC-FQEVSTJZSA-N	497.979	3.262	0	1	JGAF	
CNC(=O)c1ccc(-c2ccc3nnc(COc4ccnc5cc(OC)ccc45)n3n2)cc1F	62154035	OSYGKBAJSXTIDV-UHFFFAOYSA-N	458.453	3.426	0	1	JGAF	
O=C([C@@H]1CCCN1C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CCNCC1	82073213	IAAGPAOCLXYGCX-INIZCTEOSA-N	490.404	3.416	0	1	JGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3cnccn3)nc(NCc3ccccc3)c2cc1OC	82118184	WNTJBSHEEUNIIN-UHFFFAOYSA-N	487.564	3.258	0	1	JGAF	
COc1cc2nc(N3CCC[C@@H](C(N)=O)C3)nc(NCCc3cccc(OC)c3OC)c2cc1OC	82130235	ZEZDGROWDLQWMY-QGZVFWFLSA-N	495.580	3.021	0	1	JGAF	
CCCNC(=O)N1CC2(CN(C(=O)C3CCCCC3)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO	95666153	AJAQBNCTZKDJAZ-NRFANRHFSA-N	468.598	3.305	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)Cc1ccccn1)[C@@H](C)CO2	95680313	LDJBOXMSXRGFBX-JXQFQVJHSA-N	496.608	3.005	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@H](C)NC[C@H]1C	95687221	RROITBJRLVSWHO-CKNLXJGOSA-N	459.547	3.029	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O	95702126	OMPBOIABKLXAGH-DGGJZMOXSA-N	490.597	3.130	0	1	JGAF	
CCOC(=O)OC[C@@H]1[C@@H]2NC(=O)N(C)[C@@]1(COCc1ccc(OC)cc1)Oc1ccccc12	95798318	ZFTSXQPWQVHAEC-ZYKOEDHHSA-N	456.495	3.486	0	1	JGAF	
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(C1)CS(=O)(=O)C2	96933791	DHKTWHZTJSHHPM-UHFFFAOYSA-N	492.960	3.284	0	1	JGAF	
CC1(C)C(=O)[C@@H]2C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@](C)(C2=O)[C@@H]1CC(=O)O	102569724	UKTUQKGXNWDYAI-CLJATDAFSA-N	470.518	3.246	0	1	JGAF	
O=C(Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1)N1CCOCC1	116257448	UQKXUJFKDQQEJX-MHZLTWQESA-N	483.528	3.276	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1)[C@@H]1CC[C@H]31	169303226	ZEIXKQRXYSHDPA-KLNNNFBISA-N	488.554	3.446	0	1	JGAF	
O=C(N[C@H](c1ccc(Cl)c(F)c1)c1nnco1)N1CCc2cnc(NC3CCOCC3)nc2C1	202116606	QKCQGYTXJABCGH-LJQANCHMSA-N	487.923	3.100	0	1	JGAF	
COc1cc(OC)cc(N(CCN2CC[C@@H](N)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204157502	OLFIHCSTOANEMN-LJQANCHMSA-N	473.581	3.219	0	1	JGAF	
CCCN(CC(=O)O)C(=O)C(C)(C)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1	210440405	VCKIEANVSOSDBH-UHFFFAOYSA-N	463.531	3.282	0	1	JGAF	
COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](O)[C@@H]2C[C@@H]3[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4c3ccoc3)[C@@]1(C)C2=O	238744332	FCPCHIJLKNEVQH-FMDHTVKUSA-N	488.577	3.062	0	1	JGAF	
CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@@H]4CCN[C@H]4C3)c2c1Cl	299844827	PAVCGWLNWCRGIX-NHYWBVRUSA-N	452.975	3.461	0	1	JGAF	
COc1ccc2nc(-c3ccccc3C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)[nH]c2c1	586933572	RLDUQUNRLCWXNB-UHFFFAOYSA-N	464.503	3.316	0	1	JGAF	
Nc1cc2nc(-c3ccc(I)c(I)c3)[nH]c2cn1	587178456	BQFNKABCXQMYNB-UHFFFAOYSA-N	462.032	3.416	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)N1	587839865	IZTDBSUHJJIPTG-QKKBWIMNSA-N	482.419	3.148	0	1	JGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(c1ccccc1)C1CC1	961949178	IOCKBEOEYJOSED-VWYPKUQYSA-N	497.595	3.032	0	1	JGAF	
C[C@H]1Cc2cc(F)ccc2[C@]12c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1	963665686	HTAVIUSRGPTACW-RGHJHXKSSA-N	474.532	3.375	0	1	JGAF	
Nc1ccccc1-c1nc([C@@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)co1	963684334	DEXRNGGIUPZLPI-SONWIMMPSA-N	498.539	3.045	0	1	JGAF	
C[C@@]1(c2c(F)ccc(F)c2F)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963688816	WIBMIDLYRUFQJG-WOVHNISZSA-N	484.474	3.481	0	1	JGAF	
Oc1ncc(F)c(N(Cc2ccccc2Cl)C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)n1	1857644386	VNUQSJLDGPBFSB-JOCHJYFZSA-N	490.873	3.439	0	1	JGAF	
O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2c(O)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O	1911575284	QXLVHVOZQMMQLQ-QHAWAJNXSA-N	462.502	3.005	0	1	JGAF	
COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1CC[C@]1(O)C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]21C	2356347429	HOGJRIMKVUXURE-LMZUOPLUSA-N	462.539	3.149	0	1	JGAF	
CCOC(=O)c1c(S(=O)(=O)NCC2CCN(CCc3cccs3)CC2)c(C)n(C)c1C	9301116	ZBPJYYWNPUOCOE-UHFFFAOYSA-N	467.657	3.113	0	3	JGAF	
COc1ccc(Br)cc1CN1C(=O)c2ccccc2[C@H]1C(=O)NC[C@@H]1CCCO1	9615283	DUBHIKWQRROBRN-JXFKEZNVSA-N	459.340	3.450	0	1	JGAF	
CN1C(=O)N(C)C(=O)C2(CC=C3[C@H](CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@@]43C)O2)C1=O	13651639	FKMSXFBMVJRWBB-OFVILXPXSA-N	476.508	3.256	0	1	JGAF	
COc1cccc(C[C@@H](CO)Nc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)c1	28893782	DWUXHUDKWGZKDK-SFHVURJKSA-N	470.533	3.436	0	1	JGAF	
CC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1	34631244	RYDKHFBYSXPMIC-SFHVURJKSA-N	452.960	3.089	0	1	JGAF	
CC[C@H](C(=O)N1CCCCC1)N1CC[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O	34689241	SNDFDRWZUPUUSI-NHCUHLMSSA-N	478.014	3.164	0	1	JGAF	
Cc1nnc2n1-c1ccc(NC(=O)CN3CCN(Cc4ccccc4Br)CC3)cc1CC2	40848466	CSLICMLLNWZBAM-UHFFFAOYSA-N	495.425	3.193	0	1	JGAF	
Cc1cc([C@H](OC[C@H](O)CN(C)CCO)c2ccncc2)c2cc(Br)ccc2n1	49049367	BTPJNCWBMMFXIR-XMSQKQJNSA-N	460.372	3.092	0	1	JGAF	
C[C@H]1CN(Cc2cc(Cl)ccc2OC(C)(C)C(=O)O)CCN1S(=O)(=O)c1ccccc1	66114569	SNMDUARWLPWWOD-INIZCTEOSA-N	466.987	3.477	0	1	JGAF	
COc1cc2nc(NCCCNC(=O)CCc3ccc(F)cc3)nc(NC[C@H](C)O)c2cc1OC	82118801	HZHZQALPPAISKI-INIZCTEOSA-N	485.560	3.130	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)Cc2ccccc2OCc2ccccc2)C1	82219406	AAVFWKBFMYDHCA-QDSKXPNFSA-N	468.594	3.091	0	1	JGAF	
Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2	95715377	PDKSEBPZHUJMLV-FHAGJXEFSA-N	488.588	3.444	0	1	JGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccccc1)O2	95772714	ZPQZMRPPCAYKJS-SWYRRKHMSA-N	496.652	3.498	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H]1CO2	95888147	LPIZBVBGNXMKFZ-VTZPFEBOSA-N	491.588	3.391	0	1	JGAF	
COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1	95888412	UEMGDHPMGQFWDS-YFVAEKQCSA-N	456.470	3.022	0	1	JGAF	
CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2cccc(O)c2)n1	113972810	VUBRJZVWXOODGV-IBGZPJMESA-N	461.565	3.269	0	1	JGAF	
COC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)nc2nccn12	299871134	XVPJVUNTWWPLSS-UHFFFAOYSA-N	475.509	3.243	0	1	JGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NC[C@H](C)O	299880550	MLZVGCDLFAYOST-GJIPVNPESA-N	458.599	3.162	0	1	JGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1[C@@H](C)CC	299885245	VDHPFPLRLFZUDZ-GKVQRAMASA-N	486.657	3.057	0	1	JGAF	
C[C@@]1(c2ccccc2)CC(=O)N(CC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1=O	473088691	PMWBKVQAXFBDRO-QHCPKHFHSA-N	460.361	3.359	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(C(=O)NCCC(=O)O)Oc3ccccc32)N1	587753253	GWYPGERRYIREOM-AMXDTQDGSA-N	475.314	3.233	0	1	JGAF	
C[C@@H]1CC(N2CC[C@H](CNC(=O)c3ccc(Cl)c(Cl)c3)N[C@H](CCN)C2=O)C[C@@H](C)C1	1772621995	GFFYNOWKGQZKNH-QSLMVLCRSA-N	469.457	3.456	0	1	JGAF	
COc1cc([C@H]2Oc3cc(-c4oc5cc(O)cc(OC)c5c(=O)c4O)ccc3O[C@H]2CO)ccc1O	1772640810	APJWQVVJXRURIF-SQJMNOBHSA-N	494.452	3.467	0	1	JGAF	
Nc1ncnc(N2CCN([C@@H](CN3CCC3)c3ccc(C(F)(F)F)cc3F)CC2)c1-c1cn[nH]c1	1772643736	ZWUJBLYDNLAFPW-IBGZPJMESA-N	490.509	3.176	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(SC(=S)NCCCCNC(=O)N=c2cc[nH]cc2)CC1	1857574780	MUCBFKYLHWSUCX-UHFFFAOYSA-N	467.661	3.412	0	1	JGAF	
CCN1C(=O)/C(=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)NC1=S	1857601822	FBCKWGMSPFKFNN-OIQMFWTRSA-N	482.537	3.032	0	1	JGAF	
C[C@@H]1C2=CC(=O)O[C@]2(O)C[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C=Cc1ccccc1)[C@@]1(O)C(C)(C)CCC[C@]21C	2356320800	NNVVQONWWAGHBR-MORLKFKMSA-N	496.600	3.378	0	1	JGAF	
CCNC[C@](O)(CCCCC[C@@H]1CC[C@H]([C@@H]2CC[C@H](O)[C@@H](C)N2)C[C@H]1CCCO)CC(=O)O	2356322103	WROIYCAGIQUBNC-YOSKTMCJSA-N	470.695	3.059	0	1	JGAF	
CC=C(C)C(=O)OC[C@]12[C@H](O)C[C@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@@]2(O)COC(C)=O	2356345765	AMVXZRRATHTNNC-JCARAKORSA-N	492.609	3.247	0	1	JGAF	
CC1=CC(=C[C@H](C)[C@]23OC(=O)C[C@]2(C)[C@@H]2C[C@]4(O)C[C@@H]5C(=O)OC(C)(C)[C@@H]5CC[C@@H]4[C@H]2O3)OC1=O	2356547035	WPNZMJDTCMVTEH-NUUJSQITSA-N	486.561	3.177	0	1	JGAF	
CC(=O)OCC1=CCC=C(Cl)CC[C@H]2C[C@@H](OC(=O)CC1)[C@H]([C@H](O)C=C(C)CC(=O)O)O2	2356575889	GJJSIFLXJIZTHA-VAWZGJIGSA-N	470.946	3.414	0	1	JGAF	
COc1ccc([C@]2(O)c3c(ccc(C=C[C@]4(C)CC[C@H](O)C(C)(C)O4)c3O)NC(=O)[C@@H]2OC)cc1	2356621910	UTNVYRJWGOKFBF-MNUJBRLQSA-N	483.561	3.326	0	1	JGAF	
C[C@H](O)CNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1	786074	FGZHQJACTNZRTK-NGYIFUPDSA-N	475.545	3.171	0	1	JGAF	
COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCOCCO	4055172	CLFAAAXMUOYDHA-AZUAARDMSA-N	497.773	3.328	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1	4310323	XLHNDBHRHGVWNM-OAOOKAIFSA-N	471.941	3.186	0	1	JGAF	
Cc1cccc(CS(=O)(=O)C[C@H]2Nc3ccc(C(=O)NCc4ccccc4)cc3NC2=O)c1	8596298	QNHXYVPNIOWREI-HSZRJFAPSA-N	463.559	3.273	0	1	JGAF	
O=C(CN1C(=O)[C@H]2CCCCN2c2ccc(C(=O)N3CCCC3)cc21)NCc1ccc(F)cc1	8610733	LYBUDTFOODZCFZ-JOCHJYFZSA-N	464.541	3.084	0	1	JGAF	
O=CN1CCCCN(C(=O)/C=C/c2ccccc2)CCCNC(=O)C[C@@H](c2ccccc2)NCCC1	14681416	OCTHTGRJHFAFKN-VHRAYMLOSA-N	490.648	3.398	0	1	JGAF	
CC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)CC1	16033414	IAICUWRQPJVMKF-BJKOFHAPSA-N	482.600	3.104	0	1	JGAF	biogenic
O=C1Nc2ccc(C(=O)O)cc2/C1=C\c1cccc(/C=C2/C(=O)Nc3ccc(C(=O)O)cc32)n1	40404092	AFBRJXCPYJFKQD-XOBNHNQQSA-N	453.410	3.463	0	1	JGAF	
CC[C@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccno1	72114314	JRBPBSBZQVUFNQ-GOSISDBHSA-N	451.552	3.437	0	1	JGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3ccoc3)nc(NCCCn3ccnc3)c2cc1OC	82118124	LNFVBGATCRBOCV-UHFFFAOYSA-N	493.568	3.147	0	1	JGAF	
O=C(NCCc1ccccc1F)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	82197894	IVNLIGORTNOJRF-RCZVLFRGSA-N	476.552	3.207	0	1	JGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O	82236467	LJDIMYNHMLULOS-DEOSSOPVSA-N	480.609	3.022	0	1	JGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c2cccnc2)O3)cc1	95713322	YJJWOXPCFRGRTE-RLSLOFABSA-N	488.588	3.444	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccccn2)[C@@H](CO)N3C)cc1	95878425	ZFKHIIYAQCVPFO-BYXVTNLJSA-N	470.573	3.465	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccc(OC)cc3)O[C@H]1CO2	95888546	AUHBJRGVMQXULN-BKULYWANSA-N	495.576	3.131	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1	95899879	HAIWIOZAFYTMPU-HJBWUJCXSA-N	469.513	3.380	0	1	JGAF	
COc1cc(NC(C)=O)c([123I])cc1C(=O)NCCCCN1C[C@@H]2CC[C@@H]1C2	101088284	IEJXSWOYRBHKNQ-KUIMWDGCSA-N	481.368	3.253	0	1	JGAF	
CC[C@@H]1O[C@@]2(C)[C@H](O)[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)O[C@@]1(C)[C@@H]2OC(C)=O	102389224	QXCOFYWOWZJFEA-XOOCRWFPSA-N	460.523	3.100	0	1	JGAF	
O=C(NC[C@H]1CN(c2ccc(N3CCC[C@@H](C(=O)O)C3)cc2)C(=O)O1)c1ccc(Cl)s1	103299922	ZOWMKLHSGTVTCE-CJNGLKHVSA-N	463.943	3.458	0	1	JGAF	
COc1cccc([C@H]2COC(=O)N2c2ccn3ncc(-c4ccc(-c5nc[nH]n5)c(F)c4)c3n2)n1	165282478	DARXIPKRFWMDJW-GOSISDBHSA-N	472.440	3.422	0	1	JGAF	
NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)NC1C2CC3CC(C2)CC1C3)C(=O)O	167298942	UHQNMIWTWXKYFL-DUZZCOBJSA-N	476.662	3.148	0	1	JGAF	
CCc1c(-n2nc(C(C)C)c3c(-n4cnc(-c5cnn(C)c5)c4)ccnc32)ccc(C(N)=O)c1N	169703536	REMVFZAQKJZCQD-UHFFFAOYSA-N	469.553	3.374	0	1	JGAF	
CC1=Nc2ccnn2[C@@H](c2ccc(Cl)c(Cl)c2)[C@H]1C(=O)N1CCC[C@H]1c1n[nH]c(=O)n1C	169722985	KGNBDBIUEDDJPG-SZMVWBNQSA-N	474.352	3.287	0	1	JGAF	
O=c1nc(Nc2ccc(C(F)(F)F)c(F)c2)n(Cc2ccc(Cl)cc2)c(=O)n1CCO	200518792	DGUIURWTUWHUDG-UHFFFAOYSA-N	458.799	3.001	0	1	JGAF	
COc1cccc(CNC(=O)c2nc(=O)c3c(OCCOCc4ccccc4)cccc3[nH]2)c1	204280595	FBKDKFXWDZSDMI-UHFFFAOYSA-N	459.502	3.457	0	1	JGAF	
CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)C[C@H](C)O3)cc1	206068529	FKTCSAWCIGEWMN-HJBALITNSA-N	481.010	3.496	0	1	JGAF	
CCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(NCCc2ccncc2)C1=O	224807906	HOZYXSHPBXUCQW-UHFFFAOYSA-N	461.393	3.386	0	1	JGAF	
O=C1Nc2ccc(Br)cc2[C@@]12c1c(O)nc(O)nc1Nc1[nH]nc(-c3ccccc3)c12	299871194	YAHADTCLZKRGCG-OAQYLSRUSA-N	477.278	3.384	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	299879112	KGFFMXSFBIXSDB-UGVFLIPWSA-N	499.608	3.393	0	1	JGAF	
O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F	299882355	PNSMHVNOVZGEBW-BJLQDIEVSA-N	474.330	3.465	0	1	JGAF	
COC(=O)c1cccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c12	586951763	YQZNTPUZKJPCNO-UHFFFAOYSA-N	450.314	3.220	0	1	JGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Cl)cc(F)c2[nH]1	587040868	TUBLGINXBIXHLW-VERUCKTNSA-N	497.040	3.368	0	1	JGAF	
CCCCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587575776	DIOXOTJKILIACY-ADSMNUKGSA-N	453.491	3.495	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/C(=O)O)(c2ccc3c(c2)NC(=O)CO3)N1	587791122	FMNJMSXVAPCLRV-FOXAGKKQSA-N	461.287	3.338	0	1	JGAF	
CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(C(=O)O)cc3s2)CC1	653799960	MKXHNSMBQPKCPV-KRWDZBQOSA-N	469.596	3.364	0	1	JGAF	
CCOC(=O)[C@@]1(c2ccc(OC)cc2Br)N[C@H](C(=O)O)Cc2cccc(F)c21	962898035	MBBHDENNCHNVSG-JXFKEZNVSA-N	452.276	3.002	0	1	JGAF	
CCOCc1nc2c(N)nc3cc(/C=C/C(=O)OCC)ccc3c2n1CC(C)(C)OCCN	1772583071	DMBGXPQNBKNUHX-CSKARUKUSA-N	455.559	3.033	0	1	JGAF	
C=CC(=O)Nc1ccccc1[C@@H]1CCNc2c(C(N)=O)c(-c3cc(OC)c(OC)c(OC)c3)nn21	1772621009	LPFFQSHDXZSJSR-KRWDZBQOSA-N	477.521	3.204	0	1	JGAF	
CN1CCC(Oc2c(O)cc(O)c3c(=O)cc(-c4ccc(N5CCN(C)CC5)cc4)oc23)CC1	1857606430	NPXSYQBDXAAEFW-UHFFFAOYSA-N	465.550	3.096	0	1	JGAF	
COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1CC[C@]1(O)C(C)(C)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]21C	2356347424	HOGJRIMKVUXURE-HBVCGUATSA-N	462.539	3.149	0	1	JGAF	
CCCCC[C@H](O)C[C@H](CCc1ccc(O)c(O[C@H]2CCN[C@H](CNC)C2)c1)OC(C)=O	2356778912	HHWHLJFIMJPJII-MLCQCVOFSA-N	450.620	3.307	0	1	JGAF	
CN(C)c1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@H]4CNC(=O)c3ccc4c(c3)OCO4)n(C)n2)cc1	2356860413	UFCCJUIUBQVSFC-VJBMBRPKSA-N	487.604	3.490	0	1	JGAF	
CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)cc3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O	36386472	DIXIQGJVFNAJFM-TZKYFUQOSA-N	460.530	3.240	0	3	JGAF	
CC(=O)N1CCC2(CC1)C[C@H](NC[C@@H]1CCCO1)c1cc(C(=O)N3CCCCC3)ccc1O2	787590	CFOCCYXEODFANV-GMAHTHKFSA-N	455.599	3.286	0	1	JGAF	
CCOC(=O)c1cnc2ccc(OCC)cc2c1N1CCC(C(N)=O)(N2CCCCC2)CC1	4176738	UODGDCRSLMMIFT-UHFFFAOYSA-N	454.571	3.120	0	1	JGAF	
CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(C)CC1)CCCC3)C(=O)N2	22932324	CFIIVSLTMJHIQA-NKFKGCMQSA-N	496.677	3.360	0	1	JGAF	
C[C@@]12C(=O)N(CCN3CCOCC3)CC(=O)N1C[C@@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12	26788564	LXOAZBFYBWVYIT-KDYSTLNUSA-N	493.007	3.185	0	1	JGAF	biogenic
CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(N4CCC[C@@H](CO)C4)nc3c2)n1	27527004	JEZYWIFDUXQXLQ-JHTBKMLMSA-N	482.606	3.366	0	1	JGAF	
CN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N=C2N[C@@H](c2ccc(Cl)o2)C(C)(C)C)c1O	29037912	XMCIQQDUJUKYBJ-INIZCTEOSA-N	481.962	3.185	0	1	JGAF	
COc1ccc(C2(O)CCN(C3CCN(S(=O)(=O)c4ccccc4Cl)CC3)CC2)cc1	29125634	IJJGIGWUWWJATH-UHFFFAOYSA-N	465.015	3.485	0	1	JGAF	
N#Cc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3)CC2)c1	43527318	DHSCNZPZIUFJEW-MVERNJQCSA-N	458.610	3.212	0	1	JGAF	biogenic
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)O[C@H](C)C(F)(F)F)CC[C@@H](NC2CCOCC2)C1	66156921	HQHSSCVPAVNMSO-ZQWWELHWSA-N	475.552	3.322	0	1	JGAF	
Cc1ccc(S(=O)(=O)N2CCC(n3cc(-c4noc(-c5ccccc5)n4)nn3)CC2)cc1	71319366	NZXAKHZJLHLNPT-UHFFFAOYSA-N	450.524	3.329	0	1	JGAF	
Cc1c(F)cccc1Cc1c(C(=O)N2CCN[C@@H](CO)C2)c2c[nH]c(=O)cc2n1C1CCCCC1	72182494	JGUFKNODFOVETJ-LJQANCHMSA-N	480.584	3.279	0	1	JGAF	
O=C(N[C@H](Cc1ccccc1)C(=O)NCCCN1CCCC1)c1coc(-c2cccs2)n1	82080905	NHXPUXAMJAVYOL-LJQANCHMSA-N	452.580	3.346	0	1	JGAF	
Cc1ccccc1N1CCN(C(=O)[C@H]2CCCN(C3CCN(C(=O)NC(C)(C)C)CC3)C2)CC1	87721768	XGNDDURCBKSKKR-QFIPXVFZSA-N	469.674	3.328	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)CC1CCCC1	95701868	YTHOKDCUFQOJKO-DOXZYTNZSA-N	454.409	3.186	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1	95716813	QEFIWTATKKSUON-HOOSLVGPSA-N	492.551	3.275	0	1	JGAF	
CO[C@@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN(C(=O)Nc1ccccc1F)[C@@H](C)CO	95899026	PETXHQBGDUFNPW-SPEDKVCISA-N	481.590	3.012	0	1	JGAF	
COc1ccc([C@H]2N[C@](Cc3ccccc3)(C(=O)O)[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]23)cc1	103600953	DFZQJCZMGLIVBG-KVOKEACQSA-N	486.524	3.220	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(C(c4ccccc4)c4ccccc4)C[C@H]3N2C1=O	169307837	JGYYIXIFPKTGEK-APYQXVPZSA-N	474.649	3.344	0	1	JGAF	
CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@H](CN3CCCC3)C2)CC1	261132828	LNZWEHJUHKIFQV-NJDAHSKKSA-N	474.675	3.091	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cnc5ccccc5c4[nH]3)cccc12	586936227	OPGYSDZELLWXRD-LJQANCHMSA-N	488.573	3.225	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)cc(Br)c3[nH]2)[C@@H](C)O)cc1	586937227	LHKXDYASGQBTCW-PSLIRLAXSA-N	474.764	3.388	0	1	JGAF	
O=C(c1ccc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c2c1)N1CCN(CCO)CC1	587017827	QOHAUOXHDCHTNC-UHFFFAOYSA-N	468.970	3.152	0	1	JGAF	
COC(=O)C[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N12	962625158	BCJIWJOWBUNFND-AFWDCEBSSA-N	483.565	3.101	0	1	JGAF	
COc1cc2c(cc1OC)[C@@]1(CC(=O)C[C@@H](C(=O)O)C1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963777826	QCRMVIDQESGRPZ-CHAGWJKLSA-N	490.512	3.102	0	1	JGAF	
CN1CC[C@H](CNS(=O)(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3N)cc2)C1	1857539070	VIDXZSKAFIGXIV-CYBMUJFWSA-N	471.505	3.162	0	1	JGAF	
Cc1nnc(C(C)C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)c1cccs1	1857651012	PWIJXRPHCKDAAB-SSTJLMRISA-N	484.670	3.466	0	1	JGAF	
CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@H](C)C(CO)=C[C@@H]3C=CC[C@H](C)C[C@]1(C)O	2356660102	DTQYSDBDFRRYKL-OLFFRLBFSA-N	481.633	3.226	0	1	JGAF	
COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(-c3ccc4c(c3)OCO4)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	36386444	GGBWCUFGXBKEIL-DOUCHOMGSA-N	498.535	3.112	0	3	JGAF	
CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NC2CCCC2)C(=O)N1CCCN1CCCC1=O	169303406	ZDDOKBKHULHPJK-OAQYLSRUSA-N	488.673	3.216	0	3	JGAF	
O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(O)cc1	13438542	QPBGCQHXTQTQCH-MSOLQXFVSA-N	487.361	3.184	0	1	JGAF	
Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4noc(-c5cccc(F)c5)n4)CC3)ccc2s1	28384920	IEZNVCXCZVZYRJ-LJQANCHMSA-N	483.569	3.351	0	1	JGAF	
Nc1ncc(/C=C/CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)s1	28566562	GVMWUBLKSRGEMD-VYIQKETKSA-N	475.618	3.005	0	1	JGAF	
C[C@H](Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1)C(=O)O	43010113	QYZLWFWVPHXJLV-LBPRGKRZSA-N	462.505	3.443	0	1	JGAF	
Cc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)N2CCNCC2)co1	82071582	XFGGGNXKMWELPP-JOCHJYFZSA-N	464.591	3.114	0	1	JGAF	
COc1cc2nc(N3CCN(c4ncccn4)CC3)nc(NCCc3ccc(O)cc3)c2cc1OC	82127646	OEYHUKFXTZIXOL-UHFFFAOYSA-N	487.564	3.124	0	1	JGAF	
COC(=O)c1ccc(-c2nc3c(NCCCc4ccccc4)ncnc3n2CCNC(C)=O)cc1	82179849	DOGJOICFQJZLOX-UHFFFAOYSA-N	472.549	3.461	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccc1)[C@@H](C)CO2	95687662	QAPVFYULWFXMBD-OHUGHZGNSA-N	483.609	3.278	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CC2CC2)Oc2cc(-c3ccccc3)ccc2S1(=O)=O	95701049	CDIPOTWMFOXQGV-IMWIBFENSA-N	486.634	3.381	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@H]1CN(C)C	95846581	DVBAVVCNAPUDID-QYWGDWMGSA-N	458.534	3.251	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(OC)cc4)cc3C(=O)N2C)O1	95889421	UPADMYAUSIELRV-FJIJXJHWSA-N	495.576	3.244	0	1	JGAF	
O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(-c3ccccc3F)nn2)O[C@@H]1CO)c1ccc(Cl)cc1	95905350	PQKIHNOMMVECTF-BSLALVQMSA-N	494.976	3.015	0	1	JGAF	
COc1cccc(-c2ccc([C@@H]3[C@H]4CN(S(=O)(=O)c5cccc(OC)c5)C[C@@H]3N4)cc2)c1	100101287	AQSXDVXOPRXIIP-QEIWAGNOSA-N	450.560	3.499	0	1	JGAF	
CN(c1ccc(C(=O)N[C@@H]2c3ccccc3C[C@H]2O)cc1F)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1	149045940	MQSAXLUCUWDZMY-DQMJNTIXSA-N	486.551	3.200	0	1	JGAF	
Cc1cc(-c2ccc3nnc(CNc4ccnc5cc(OCCn6cccn6)cnc45)n3n2)sn1	166091585	IWZVMFIBFGKWIR-UHFFFAOYSA-N	484.549	3.387	0	1	JGAF	
Cc1cnc(N[C@H](CO)c2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1	169693401	UEMSYTFNKSKYEQ-DHIUTWEWSA-N	457.534	3.389	0	1	JGAF	
COc1cc(OC)cc(N(CCN2CC[C@H](O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204157903	QSZLOMZJWAOHPQ-NRFANRHFSA-N	474.565	3.252	0	1	JGAF	
COc1ccccc1NC(=O)c1c(NCCO)cccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	205721963	BYUXHLPVBODRLB-UHFFFAOYSA-N	471.491	3.093	0	1	JGAF	
N#Cc1c(N)nc(N)nc1N[C@@H](CC1CC1)c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1	220883189	URYJCYULJCRIPP-KRWDZBQOSA-N	473.928	3.213	0	1	JGAF	
COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(N4CCOCC4)c3)cc2[nH]1	226069957	GBDPQAFBWNXLFV-HHHXNRCGSA-N	499.527	3.432	0	1	JGAF	
COC(=O)c1cccc(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)n3ccnc3n2)c1	299868533	RQONXSBHUKEWML-UHFFFAOYSA-N	450.455	3.424	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O	299876863	GJRCYEALCZEIKO-ZDFPQIBNSA-N	469.607	3.023	0	1	JGAF	
CC(=O)[C@H](CS(=O)(=O)c1ccccc1)[C@]1(C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962971205	HEBWPUQWGMUQDV-OXTHUFEASA-N	471.909	3.111	0	1	JGAF	
COc1ccc(CNc2nc(N3C[C@H]4C[C@H]4C3)ncc2C(=O)N[C@H]2CC[C@H](O)CC2)cc1Cl	1772585235	NKAVILAJSNUOES-VPLLLXJESA-N	471.989	3.240	0	1	JGAF	
C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccc(Br)cc2)no1	1772597524	QJFYKXSETKYZJA-WDMOLILDSA-N	475.303	3.168	0	1	JGAF	
C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Br)ccc3n2)CCN1	1772607739	GQNHBRLFENQKOJ-LLVKDONJSA-N	456.348	3.170	0	1	JGAF	
COc1ccc(-n2cc(Cn3ncc4c3CCN(C(=O)Nc3ccccc3)C4)nn2)cc1OC	1857631760	WQPRZMKJHZGSMV-UHFFFAOYSA-N	459.510	3.120	0	1	JGAF	
CC(=O)NCc1cccc(OC[C@@H](O)CNCCc2ccc(NC(=O)c3ccccc3)cc2)c1	1857768401	YYVXCHYLHPVCKN-VWLOTQADSA-N	461.562	3.147	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@@H]2CC[C@H](OC(=O)C=C[S@](C)=O)[C@H](C)[C@@]21C	2356395729	VIUDBOBKMBZVGZ-QFJAENDESA-N	464.580	3.366	0	1	JGAF	
O=C(O)Cc1ccccc1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O	95665612	FFPUISVWCVWVJN-HSZRJFAPSA-N	454.482	3.350	0	3	JGAF	
CC(C)C[C@@H](C(=O)NC[C@H](O)CNS(=O)(=O)c1ccccn1)c1cccc(-c2ccccc2)c1	3870498	YCDHZDINQZLSRR-BJKOFHAPSA-N	481.618	3.334	0	1	JGAF	in-vivo
CN[C@@H](N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1	19332374	OCIMTGNIBJZERZ-IZZNHLLZSA-N	494.661	3.309	0	1	JGAF	
Cc1cc(=O)n2nc(N3CCC[C@@H](C(=O)N[C@H](C)C45CC6CC(CC(C6)C4)C5)C3)sc2n1	20416635	BHWSOFQGRSSAJN-XKNIAVOMSA-N	455.628	3.397	0	1	JGAF	
O=S(=O)(NCCCCCc1ccccc1)NS(=O)(=O)NCCCCCc1ccccc1	28086349	WSYZWVOJKQHCKK-UHFFFAOYSA-N	467.657	3.071	0	1	JGAF	
C[C@H](CCCNS(C)(=O)=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1	28978027	WPAJWVBUIKFBSK-CQSZACIVSA-N	495.450	3.399	0	1	JGAF	
CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2o1)C[C@@H](O)c1ccco1	34377238	MLTPOKBLQPEELP-HXUWFJFHSA-N	469.925	3.473	0	1	JGAF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	34656573	PGCWTDKPSMHVRB-LQHZEQFVSA-N	480.580	3.457	0	1	JGAF	
Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCCNCC3)c(Cl)c2)n1	72125792	DAIZZWZDMLDKTD-UHFFFAOYSA-N	450.934	3.260	0	1	JGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](C)CO	82197048	LBKRTGKBKKVARF-OVVLQAJVSA-N	480.605	3.214	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)Cc2ccccc2OCc2ccccc2)C1	82219394	AAVFWKBFMYDHCA-AGILITTLSA-N	468.594	3.091	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)N(C(=O)c2cnccn2)C1	82219509	RSANAXDYYFGDES-PKOBYXMFSA-N	466.460	3.091	0	1	JGAF	
CCOC(=O)C1=C/C(=C\C[n+]2cc[nH]c2)c2c(cc3c(c2OC)[C@H]2CCC[C@@](C)(O)[C@H]2O3)O1	85595004	HGMCTVZVFXDCGP-CJUKKKCBSA-O	453.515	3.013	0	1	JGAF	biogenic,in-vitro
O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NC1(c2ncccn2)CC1	95553648	WJWWGOFGWOKXSL-QFIPXVFZSA-N	452.518	3.056	0	1	JGAF	
CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2C[C@H](F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	95597176	HWIDFORZTMWODR-DPSRHMCHSA-N	485.522	3.276	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CCc1ccccc1)[C@@H](C)CO2	95691511	YLSSHOUFIJNTGO-ISJBWFOZSA-N	497.636	3.320	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95714055	IKVULUNCDIOLOS-HBLFKWHRSA-N	486.634	3.189	0	1	JGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)CC1CCOCC1)O2	95735277	BVGZNQUUZDWJPB-GOHWNWGWSA-N	497.636	3.336	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccccc3)O[C@H]1CO2	95892049	OACOLDQCQROFCY-SFLYRZDNSA-N	494.592	3.305	0	1	JGAF	
Cc1nc([C@](C)(NC(=O)c2cc(O[C@@H](C)C(F)(F)F)c(C3(F)COC3)cn2)C2CC2)no1	146239325	XTLWPVIAWXEQMP-XTZNXHDOSA-N	458.412	3.353	0	1	JGAF	
CSc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)c1	169315946	WDNZMSUKQNKIIT-KUMDOQPPSA-N	481.618	3.109	0	1	JGAF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccnc5F)C[C@]4(C)[C@@H]3[C@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO	253637494	FVNYHVCYUWRLOS-RWORIGMFSA-N	495.595	3.098	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](C)[C@H](O)c1ccccc1	299887328	YREALEITZAGGCD-NBHSOVBWSA-N	466.578	3.386	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3c(C)c(Br)cnc3[nH]2)C(C)C)cc1	586933103	MRAHZUCZYHXJKZ-QGZVFWFLSA-N	494.415	3.341	0	1	JGAF	
c1cc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c2cc1CN1CCOCC1	586969509	LNYIZYLJZLTNAX-UHFFFAOYSA-N	451.508	3.466	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12	587170778	JVLITHSAJTZZOY-FQEVSTJZSA-N	488.566	3.020	0	1	JGAF	
Cn1nc(C(=O)O)c(I)c1-c1nc2cc(-c3ccc(N)c(N)c3)ccc2[nH]1	587181533	ULVVIQGPSALIJM-UHFFFAOYSA-N	474.262	3.098	0	1	JGAF	
CCn1c(SCC2=C[C@]3(CC(=O)c4cc(C)cc(N)c4O3)C(=O)CO2)nc2ccccc2c1=O	587407870	CNLLYJCDXUKKCV-VWLOTQADSA-N	477.542	3.287	0	1	JGAF	
Cc1nn(Cn2ccc(C(=O)n3ncc4ccc(Cl)cc4c3=O)n2)c(C)c1Br	587651440	TXUTYFMFDFPOER-UHFFFAOYSA-N	461.707	3.017	0	1	JGAF	
COc1cc(NC(=O)C[C@]2(C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc(OC)c1	962976682	NUCIQZMUTTUFED-KKSFZXQISA-N	454.857	3.478	0	1	JGAF	
CCCN1[C@@H](C)Cc2ccccc2[C@]12C(=O)c1cc(C(=O)O)[nH]c1-c1c(C(=O)O)cc(C(=O)O)nc12	963243043	RCOJEMGXGRZEHY-QDXKXIGTSA-N	489.484	3.268	0	1	JGAF	
O=C1N[C@@H]2[C@H](CCCCCc3cn(Cc4cccc(I)c4)nn3)SC[C@@H]2N1	1772616864	GDKOCHXVPFOLAF-BZSNNMDCSA-N	497.406	3.199	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc(S(N)(=O)=O)c(OCc3cc(OC)ccc3OC)c2)c1	1857758945	CGCZVSJPPHNMQY-UHFFFAOYSA-N	472.519	3.191	0	1	JGAF	
CC(=O)[C@@H]1CC[C@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3cccnc3)[C@]12C	2356517469	LGUCVWJGAXRCTH-ONZNQCRNSA-N	471.594	3.056	0	1	JGAF	
C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@H](O)[C@@H]4[C@H](CC[C@]3(C)[C@H](O)[C@@H]2[C@H]1OC(=O)C=Cc1ccccc1)C4(C)C	2356548981	MUWUPVKLPASBSZ-CMBWVPJPSA-N	482.617	3.382	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@H]2C[C@]3(O)[C@@H]4CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O	2356592828	LXOJRHHVPBQALM-OCRKRGOUSA-N	488.577	3.207	0	1	JGAF	
COC(=O)[C@@H]1C[C@@]23CCCN4CC[C@@]5(c6ccc(OC)c(OC)c6N(C(=O)OC)[C@@]15CC2)[C@H]43	2356605007	NQKHZSNXAUQSHC-SIRICWQGSA-N	456.539	3.108	0	1	JGAF	
CCOC(=O)N1CCC(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3ccc(C(C)C)cc3)[C@@H]4C2=O)CC1	13132313	QSOIAUVXBABMLN-PIXQIBFHSA-N	467.566	3.151	0	3	JGAF	
COc1ccc(CN[C@H]2CC(C)(C)Oc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1	776520	TUMHBWAETJCCOY-QHCPKHFHSA-N	453.583	3.149	0	1	JGAF	
Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)cn1	3831705	DUTMSPYSKLRLIM-XUZZJYLKSA-N	455.647	3.375	0	1	JGAF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[P@](=O)(O)[C@H](N)Cc1ccccc1)C(=O)O	4393679	CSUNWMGDDPWTCI-FSSWDIPSSA-N	460.511	3.259	0	1	JGAF	
CCC[C@@](C)(O)[C@H]1C[C@]23C=C[C@@]1(OC)[C@H]1Oc4c(OC(C)=O)ccc5c4[C@]12CCN(C)[C@H]3C5	12500917	LFYBMMHFJIAKFE-FJQJNAPGSA-N	453.579	3.383	0	1	JGAF	
COc1cccc2c(C(=O)N[C@@H](c3ccccc3)c3ccccn3)nn(CCN3CCOCC3)c12	13519837	LFFHJYBWSPYGOB-DEOSSOPVSA-N	471.561	3.292	0	1	JGAF	
COCC(=O)Oc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(C/C(C)=C/c2ccccc2)CC1	22933299	DISVZQSFAXIOLP-FAPZGSLLSA-N	491.588	3.071	0	1	JGAF	
COCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1	35242577	JTGCWCQODLRAMB-UHFFFAOYSA-N	495.601	3.316	0	1	JGAF	
O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccc(-c2ccncc2)c(O)c1	40918349	TZSDHGZRVRFQJS-UNOMPAQXSA-N	497.292	3.460	0	1	JGAF	
COc1cc([C@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O[C@H]2CN)ccc1O	72175793	MIUAGTJDKDRILK-GBXCKJPGSA-N	479.441	3.131	0	1	JGAF	
COc1cc(-c2nc(NCc3ccccc3)ncc2C(=O)N2CCOCC2)cc(OC)c1OC	82143598	LWTPKUOHUUENKU-UHFFFAOYSA-N	464.522	3.254	0	1	JGAF	
O=C1O[C@@H](CNS(=O)(=O)c2cccc(Cl)c2)CN1c1ccc(N2CCSCC2)c(F)c1	95587443	SFKMHPRIRHXGEP-INIZCTEOSA-N	485.990	3.336	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccccn1)CC31CN(C(=O)C2CCCCC2)C1	95663770	PVTDWKLOPSZUEI-HSZRJFAPSA-N	488.588	3.421	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccn1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95680977	RMPASBUWKQQWMR-GLDPYIMESA-N	468.598	3.436	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1cccnc1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95692432	IERCBNABLGDWRK-JXQFQVJHSA-N	496.608	3.467	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCC2)Oc2ncc(C3=CCCC3)cc2C1=O	95701057	FLFOCUKVXIAPIR-IEGUWTFLSA-N	470.614	3.453	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95726838	JHXVNTAKRXRJDO-YCRNBWNJSA-N	493.670	3.462	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]1CO2	95889399	ANALSCUBHFWUSP-NMVJMZGASA-N	477.561	3.001	0	1	JGAF	
Cc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@@H](NC(=O)Nc2cccc(Cl)c2)[C@@H](CO)O1	95907936	APSVDPZHEKUSQF-VAMGGRTRSA-N	482.002	3.047	0	1	JGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)NC3CC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	103257304	OAHILGFLIBUFFT-HJIBZVINSA-N	483.473	3.003	0	1	JGAF	
CC[S@@](=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](COC)[C@@H](C)O)n2)cc1	168423024	JWOJZWRKDLDOEO-ICTYFGGTSA-N	458.382	3.216	0	1	JGAF	
COc1cc(OC)cc(N(CCn2cnnc2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204150826	RUROKZDZIPBDNX-UHFFFAOYSA-N	456.510	3.477	0	1	JGAF	
C[C@@H](O)C#Cc1c(N)ncnc1N[C@H](C)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1	220672606	GLZTYCNWUIEVIB-HUUCEWRRSA-N	460.925	3.317	0	1	JGAF	
COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)c(O)c3)[C@H](c3ccccc3)C[C@@H](O)[C@@]21O	238786539	FFOJTWZTKFHJNE-LHVBDCGNSA-N	450.487	3.442	0	1	JGAF	
C[C@@]1(c2cccc(S(=O)(=O)NCC(=O)O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587370879	YKUAIPIPCXCSDQ-VWNXMTODSA-N	485.489	3.169	0	1	JGAF	
CCOC(=O)/C=C1\SCC(=O)N1C[C@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587453061	PAIQVUCAUSPDBA-XXOPXWJXSA-N	465.527	3.318	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2ccc(OC)c(OC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587597289	XXZRLSXJONCHMM-ATIYNZHBSA-N	478.453	3.399	0	1	JGAF	
COC(=O)[C@]1(CC(=O)c2ccc3c(c2)OCO3)N[C@@H](C)Cc2cc(Br)c(F)cc21	587837059	ZCRIQLAPVZDNOC-WIUDPPPLSA-N	464.287	3.492	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2cccs2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N	963148378	ZLAGOBHWMQXNHE-SANMLTNESA-N	494.569	3.422	0	1	JGAF	
Cc1ccc2nc(-c3ccc(F)c(F)c3)c([C@@H]3c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)n2c1	963201238	GCZXUTGFJYUOTD-JXQFQVJHSA-N	488.498	3.158	0	1	JGAF	
C[C@@H](O)[C@H](O)c1cnc(N2CCN(C(=O)Nc3nc4cc(F)c(F)cc4s3)C[C@H]2C)c(F)c1	1772582704	YLLIZVMKTVYCFN-YRUZYCQGSA-N	481.500	3.265	0	1	JGAF	
O=C(O)CC[C@H](NC(=O)c1ccc(-n2cc(COc3ccc4ccccc4c3)nn2)cc1)C(=O)O	1772597948	IGSXQZIRFGMSDZ-QFIPXVFZSA-N	474.473	3.047	0	1	JGAF	
C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1cncn1	1772629544	YQPCLDZGKXOPDN-GFCCVEGCSA-N	476.488	3.034	0	1	JGAF	
O=C(NCc1ccc(OCc2ccc(-c3nn[nH]n3)cc2)cc1)[C@@H]1CCC(=O)N1Cc1ccccc1	1911574009	RMFUOSCFOVPWJW-DEOSSOPVSA-N	482.544	3.253	0	1	JGAF	
COc1cc(CC2([C@H](C[C@H](CCC[C@H](C)O)OC(C)=O)OC(C)=O)CCNCC2)ccc1O	2356351192	RYXYXJBMLQBBRW-JBUDQFAYSA-N	465.587	3.118	0	1	JGAF	
CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](OC(=O)C=C(C)CC(=O)OC)[C@H](O)C[C@H](C)[C@H]2[C@]1(C)C(=O)CCO	2356814053	BXCOZAAJEASKNU-KBWOYBKDSA-N	464.599	3.231	0	1	JGAF	
CC(=O)OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2cnc3c(NC4CCCC4)ncnc32)O1	61903603	BHTKTXKWCXHSMT-LEWJYISDSA-N	450.543	3.144	0	3	JGAF	
CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)C3)cc2C[C@H]1C	245245724	MWPIJFMACZFPTL-BXOCFCJTSA-N	475.655	3.326	0	3	JGAF	
CC(C)CCNC(=O)c1cc(-c2ccccn2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12	8811757	IHSDMQOHTDXCHW-UHFFFAOYSA-N	468.579	3.094	0	1	JGAF	
Cc1cc(O)cc(O)c1C(=O)c1c(Cc2cc(O)cc(=O)o2)cc2cc(O)cc(O)c2c1O	13334584	PFYRXVPFLPYTPK-UHFFFAOYSA-N	450.399	3.157	0	1	JGAF	biogenic
CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1	13527855	MALRJMNEGMUHCT-IRNNPGBSSA-N	466.582	3.191	0	1	JGAF	
O=C(NCC1(N2CCOCC2)CCCC1)c1cnn(-c2nccc(-c3ccco3)n2)c1C1CC1	19636344	SPHSKNKHPMDYJG-UHFFFAOYSA-N	462.554	3.175	0	1	JGAF	
COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)c1OC	25967544	ZQDGLGFKYPXUCU-BVAGGSTKSA-N	487.600	3.470	0	1	JGAF	
COC(=O)NC1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1	26499712	AAOGRFLITNLSTM-OAQYLSRUSA-N	459.612	3.301	0	1	JGAF	
CC(C)C[C@@H](N[C@H](CCc1ccccc1)C(=O)O)[C@@H](O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	27880592	UFLRUGWXFYIYHV-ZKGSSEMHSA-N	481.593	3.162	0	1	JGAF	
NS(=O)(=O)c1ccccc1-c1ccc(C(=O)NCCNC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1	28336891	ITCFSZRTMDPMGC-UHFFFAOYSA-N	496.976	3.296	0	1	JGAF	
Cc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)N(C3CC3)C(=O)[C@H]24)c1	34847071	GIZBEHHNMJHKBD-NGNHCPQHSA-N	477.605	3.187	0	1	JGAF	
O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc2c(c1)CCNC2	36475868	IMKPROUYSBJDLL-QFIPXVFZSA-N	455.967	3.223	0	1	JGAF	
Cn1nc(C(C)(C)C)cc1C(=O)C(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12	40413062	DBGFKAQCBIFIOK-UHFFFAOYSA-N	464.566	3.403	0	1	JGAF	
COc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Sc2ccccc2)CC1	45484176	GJDGZIQAXPZEQR-FQEVSTJZSA-N	478.618	3.154	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1	82207938	IXVQGSGZDIRCCJ-DNQXCXABSA-N	483.584	3.043	0	1	JGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1[C@@H](C)CC	82236100	VDHPFPLRLFZUDZ-NWVWQQAFSA-N	486.657	3.057	0	1	JGAF	
COc1ccc2cc1-c1cc(ccc1OC)[C@@H]1C[C@H](O)[C@@H](O)[C@@H]3CCC[C@H](C[C@H](O)CC2)N13	85511847	NHAMBFHTELHJSW-PGDLMALPSA-N	453.579	3.458	0	1	JGAF	biogenic,in-vitro
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C(=O)c1ccc(O)cc1	95563974	NYSREILIYPTVAI-MHZLTWQESA-N	468.465	3.016	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C	95679435	ZMVFIDDWBBZNAJ-YVHKJVDXSA-N	486.638	3.498	0	1	JGAF	
CCCNC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)CCC)cc2OC[C@H]1C	95680615	UKEAFYTVWYISJO-JBYIUTFZSA-N	476.618	3.351	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccc(F)c1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95711723	HLWQBWVHAFMNAR-UHFRQCOTSA-N	490.597	3.400	0	1	JGAF	
C/C=C(\C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@@H]2CC[C@@H](OC(=O)/C=C/[S@@](C)=O)[C@@H](C)[C@]21C	100784233	VIUDBOBKMBZVGZ-AMUWRBSDSA-N	464.580	3.366	0	1	JGAF	endogenous,in-man
Cc1nsc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)n1	145659571	RBGSEXZXEIUEEB-SJORKVTESA-N	488.577	3.259	0	1	JGAF	
Cc1ccc(Cl)c(CNc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1F	205051966	CLUKFDZWFWQUAH-UUASQNMZSA-N	455.881	3.197	0	1	JGAF	
CCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)c(OC)c(OC)c3)cc2)C1=O	206686111	RGHUBNVNRBTODR-UHFFFAOYSA-N	450.513	3.132	0	1	JGAF	
COc1cnc2ccc(=O)n(CCN3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2c1	230561788	OPMISVQVPLEXND-NSCUHMNNSA-N	454.521	3.451	0	1	JGAF	
CC(C)[C@@H](O)CC[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	255266121	SOWQHVUKEGVMMG-QLMPDRKGSA-N	452.676	3.496	0	1	JGAF	
CC(C)(C(=O)NCc1ccccc1)[C@H]1C(=O)Nc2cccc(C(=O)NCc3ccccc3)c2NC1=O	299826490	HMYAHUJWXGBHJA-QFIPXVFZSA-N	484.556	3.466	0	1	JGAF	
Cc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@H](N6CCCCC6)C5)c34)cnn2CO)cc1	299853031	DKAAVHCAIRBPCF-FQEVSTJZSA-N	472.597	3.217	0	1	JGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc(CS(=O)(=O)c4ccc(OC)cc4)[nH]c3c2)cc1	586920795	RGJBBKBXRSTQMO-UHFFFAOYSA-N	487.559	3.355	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(C[C@@](O)(c3nc(C)cs3)C(F)(F)F)[nH]c2c1	587094149	LDTGEYVRGUENBX-QGZVFWFLSA-N	462.519	3.351	0	1	JGAF	
O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	587202346	HKUFQAKQUFAABL-HNNXBMFYSA-N	471.413	3.299	0	1	JGAF	
CCCCc1cc2c(O)nc(O)nc2nc1CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O	587561999	ZQWWEAVJMSHLMX-BDIQVKAXSA-N	471.554	3.479	0	1	JGAF	
CN1C(=O)C2=C(Nc3ccccc3)NN(Cc3ccc(C(F)(F)F)nc3)[C@@H]2N2C1=N[C@@H]1CCC[C@@H]12	653692025	KAKDYTFXVBPNSJ-LLGFUMIMSA-N	483.498	3.135	0	1	JGAF	
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC[C@@H]3CCC[C@H](C(F)(F)F)C3)C[C@H]3C[C@H]32)c2cnccc12	1772603903	CWOOZDSAXNDAHB-VYDRJQSISA-N	491.514	3.108	0	1	JGAF	
CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)OC3CCOCC3)c2cn1)c1ccc(F)cc1	1772605180	NGTHCJHKGAQSLA-IBGZPJMESA-N	486.504	3.458	0	1	JGAF	
CN1CCC(C(=O)Nc2ccc3c(c2)/C(=C/Nc2cccc(N4CCN(C)CC4)c2)C(=O)N3)CC1	1772652770	PSPRVPIWWOYACZ-MOHJPFBDSA-N	474.609	3.124	0	1	JGAF	
O=C(Cc1ccccc1)Nc1nnc(OC2CCN(c3nnc(NC(=O)C4CCC4)s3)CC2)s1	1857535266	CBIGQAHWNQMXBJ-UHFFFAOYSA-N	499.622	3.357	0	1	JGAF	
Cc1cc(Cl)nc(NC(=O)NS(=O)(=O)Oc2ccccc2C(=O)Oc2ccccc2)n1	1857554505	ACKGMBDYQSKANM-UHFFFAOYSA-N	462.871	3.103	0	1	JGAF	
CCC[C@@H](NC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(=N)[nH]ccc2c1	1911583810	AXTQRXSBXKNMON-PKTZIBPZSA-N	451.615	3.346	0	1	JGAF	
CC(=O)O[C@H](C[C@@H](O)C(C)=CCOc1ccc(CCNC(=O)c2ccccc2)cc1)C(C)(C)O	2356338238	QLDSJOZIZGDKNT-JWQCQUIFSA-N	469.578	3.438	0	1	JGAF	
O=C(NCc1ccccc1)c1cc(-c2ccccn2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12	6238482	SXMNDAYUIMEEIV-UHFFFAOYSA-N	488.569	3.248	0	1	JGAF	
C/C=C(\C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@H]2CC[C@@H](OC(=O)/C=C/[S@](C)=O)[C@@H](C)[C@]12C	13486213	VIUDBOBKMBZVGZ-YQUXEYMLSA-N	464.580	3.366	0	1	JGAF	in-man
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)c(Br)c2n(CCC)c1=O	13678974	BEENGFUSXOBQDU-UHFFFAOYSA-N	464.316	3.204	0	1	JGAF	
COCCN(C)CC[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@@H]12)OCO3	13827896	HGCZFPHUJJBGOQ-GPSVJYLHSA-N	499.560	3.125	0	1	JGAF	
CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)C[C@H](CC(=O)O)C(=O)N(C1CCCCC1)C2	26568439	HUIGGCYPYURGFA-HSZRJFAPSA-N	469.626	3.457	0	1	JGAF	
CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2c(c1)CCCC2)C1CCCC1	26576967	JNFLDVRFLVJEQZ-VWLOTQADSA-N	469.651	3.315	0	1	JGAF	
CC(=O)OC/C=C(\COC(C)=O)[C@@H](C[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@]2(O)CO)OC(C)=O	39109594	PWSPNYARWLOBKT-XRQDKQSQSA-N	482.614	3.327	0	1	JGAF	
COc1ccc(S(=O)(=O)N(CCCN2CCN(c3ccc(F)cc3)CC2)CC2CC2)cc1	45367993	XNQGQGPTDOGIFO-UHFFFAOYSA-N	461.603	3.447	0	1	JGAF	
COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(C(=O)NCCCN(C)C)cc3)C[C@H]1C=N2	49808525	DBRRIXATPOFIKF-FQEVSTJZSA-N	462.550	3.357	0	1	JGAF	
CNCCNC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)sc2c1CCCC2	64548591	ZIYBEKYVNXBJQU-UHFFFAOYSA-N	483.560	3.309	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)OC2CCCC2)CC[C@@H](N[C@H]2CCOC[C@@H]2F)C1	66098432	GUJFTIKXJGHRCG-YNUCVWEMSA-N	465.610	3.262	0	1	JGAF	
COc1c(-c2cnn(C)c2)ccc2cnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)nc12	71317059	XNLNCNYXYAAOEA-UHFFFAOYSA-N	483.536	3.200	0	1	JGAF	
O=C1N[C@](c2ccc(Cl)cc2)(C2CC2)C(=O)N1CN1CCN(CCc2ccccc2)CC1	72124580	IXAHVXPMJJHLOX-VWLOTQADSA-N	452.986	3.315	0	1	JGAF	
Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1ccc(CNC(=O)CO)cc1	72173037	JESFQUFDGVEOJQ-UHFFFAOYSA-N	493.304	3.374	0	1	JGAF	
COc1ccc(CCNc2nc(N3CC[C@@H](NC(C)=O)C3)nc3cc(OC)c(OC)cc23)cc1	82131985	BVKVGUPYPRZNTI-GOSISDBHSA-N	465.554	3.025	0	1	JGAF	
CCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@H]1CCc2nc(N)sc2C1	95574851	CPWJJWMVFFZCGJ-IBGZPJMESA-N	466.655	3.234	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)Cc1ccccn1	95700541	VUPJLSTYSYUBOU-ZYLNGJIFSA-N	496.633	3.044	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95726830	JHXVNTAKRXRJDO-SFYKDHMMSA-N	493.670	3.462	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@H](C)c3ccccc3)[C@@H]2N1Cc1cccnc1	95879640	ZWWGCXVYTWAJSV-GQBONURKSA-N	484.600	3.318	0	1	JGAF	
C[C@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)c1ccccc1	95886016	GJTYTIMKVRFBBJ-QNBQWMASSA-N	485.556	3.234	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1	95888498	IHIFMMPXQNCHIO-XKCSPQBFSA-N	483.540	3.375	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F	95899582	WRVZUMDIINZFIJ-JVAYHFFQSA-N	486.515	3.404	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@H]2C[C@H]3CN(c4ccc(OC(F)(F)F)cc4)C(=O)N3C2)cc1	96168541	VFHKMAGTHRKEBZ-HOCLYGCPSA-N	455.458	3.255	0	1	JGAF	
CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2cccc(C)c2)cc1	103194936	ZEFJSMMMKCBLNZ-UHFFFAOYSA-N	462.531	3.131	0	1	JGAF	
O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN(CCn2ccnc2)CC1	144241598	YMIGNFAVALFZNN-UHFFFAOYSA-N	493.575	3.418	0	1	JGAF	
CNC(=O)Cn1cnc2ccc(-c3cccc(OC[C@@H](O)CN4CCc5ccccc5C4)c3)cc21	220905568	FFORRFIFSFUQDD-DEOSSOPVSA-N	470.573	3.247	0	1	JGAF	
CC[C@@](O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)[C@](O)(CC)c3ccccc3)[C@@H]12)c1ccccc1	253632766	BORFDJJPVYFHPC-JZTSUELASA-N	479.573	3.051	0	1	JGAF	
O=S(=O)(NCc1nc2ccc(Br)c(O)c2[nH]1)c1ccc(Br)s1	586943307	ZTUDQTIMANBDGW-UHFFFAOYSA-N	467.164	3.334	0	1	JGAF	
O=c1c(-c2nc3cc(S(=O)(=O)O)ccc3[nH]2)cc(Br)cn1Cc1ccccc1	587006743	RICWTYZCQJBWDV-UHFFFAOYSA-N	460.309	3.449	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(C)(=O)=O)cc2N2CCN(C)CC2)N1	587849725	NHUAILIXCDJTRX-RCDICMHDSA-N	496.446	3.367	0	1	JGAF	
CC(=O)c1ccc2c(c1)[C@]1(COC[C@@H]1NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962630576	SDXPMXHIGSQTTO-MHPIHPPYSA-N	490.553	3.254	0	1	JGAF	
O=C1C[C@]2(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2c(c3cccc4c3n(c2=O)CCC4)O1	962974613	KSXTXFSANWLZAH-OYLFLEFRSA-N	486.858	3.031	0	1	JGAF	
COc1cc(CN(CC(C)=O)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O	1772629225	RABOPLLVXPVVAT-LJQANCHMSA-N	480.561	3.310	0	1	JGAF	
COc1cc2c(cc1OC[C@@H](O)CN1CCN(c3ccccc3Cl)CC1)C(=O)[C@H](C)OC2	1857564021	DTNSJNMCTZZNOP-WMZOPIPTSA-N	460.958	3.012	0	1	JGAF	
CCCCCC[C@H](CCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1857569005	OCHCZOJTXFITAC-JUBPYWKESA-N	476.651	3.216	0	1	JGAF	
CSc1ccccc1[C@H](c1ccc(F)c(F)c1)N1[C@@H]2COCCN2C(=O)c2c(O)c(=O)ccn21	1911576039	DPYISMSIDUTUAT-RTWAWAEBSA-N	485.512	3.094	0	1	JGAF	
CC(C)[C@@H](O)CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356533786	SOWQHVUKEGVMMG-OBNGHNKUSA-N	452.676	3.496	0	1	JGAF	
CCCC(=O)O[C@@H]1[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]2CC[C@H](C(=O)OC)[C@@H]3C(=O)OC[C@@]312	2356666135	TYEWFXMLXRQFGJ-SJAQPFOHSA-N	450.572	3.264	0	1	JGAF	
CC=C(C)C(=O)OC(C)(C)[C@]1(CC2=CN[C@H](N)C=C2)Cc2cc3cc(CCCO)c(=O)oc3cc2O1	2356822078	FSCOSKIGGFTQKO-CUBQBAPOSA-N	494.588	3.398	0	1	JGAF	
CC1=C[C@H](CNC(=O)NC(C)C)[C@H](C(C)C)C[C@@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1	2356858071	FYAQGYCXIYMBEL-ZLNRFVROSA-N	456.655	3.245	0	1	JGAF	
CCn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc21	29055480	UVHMEKJMMZTAPE-UHFFFAOYSA-N	458.444	3.247	0	1	JGAF	
C/C(=C/[C@@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C\CC/C=C\C=C/[C@H]1C	33954402	OYOKHBHOTQDIPM-KGPRPUBDSA-N	457.567	3.342	0	1	JGAF	in-vitro
Cc1cccc(Cn2cc(CN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)c1	64251944	FFXQUFWIYYDACY-VWLOTQADSA-N	479.535	3.057	0	1	JGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C(C)C	82236152	MATYRKVTQODJJN-ISKFKSNPSA-N	486.657	3.201	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C	95689657	JABHCOSNXLYONB-SVMVAKDDSA-N	491.633	3.141	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95701310	JGCJXAFJFRIGQK-NPPFBWRTSA-N	479.643	3.072	0	1	JGAF	
Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2	95715370	PDKSEBPZHUJMLV-OHUGHZGNSA-N	488.588	3.444	0	1	JGAF	
CCCc1cn(CC[C@H]2CC[C@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@@H](CO)O2)nn1	95906953	SSPNQURAWOTIHG-PZUNEJSGSA-N	484.622	3.175	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccccc3)[C@H]2N1Cc1ccccc1OC	100094649	DYDQABCDUPMFKJ-SDYUGNIRSA-N	499.611	3.370	0	1	JGAF	
CNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@@H](C3)O4)c3cnn([C@H]4CC[C@@H](O)CC4)c3n2)cc1	101313219	LQBQQAXIISEIGM-MUGJNUQGSA-N	477.569	3.088	0	1	JGAF	
CCCCNC(=O)[C@@H](C)C[C@H](O)[C@@H](N)C[C@@H](CNC(=O)c1cccc(OCCCOC)c1)C(C)C	145087605	MLNLAFLMEAXSGF-OQYVESBJSA-N	493.689	3.125	0	1	JGAF	
Cc1onc(-c2ccc(Cl)cc2)c1CNc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1	169685484	GBOOWWICFBDHMY-UHFFFAOYSA-N	460.943	3.181	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1CC[C@H](N)C(F)(F)CO1	205642536	JKUXCFUYTFUWHB-OLZOCXBDSA-N	484.479	3.470	0	1	JGAF	
Cn1cc(-c2cccc(COc3ccc4c(c3)CCn3c-4cc(OC[C@@H]4CCCO4)nc3=O)n2)cn1	209703453	CMUZGSPEHQURKQ-QFIPXVFZSA-N	485.544	3.399	0	1	JGAF	
C[C@@H]1C(=O)O[C@H]([C@@](C)(O)[C@@H]2[C@H](O)C[C@H]3[C@H]2C(=O)C[C@@H]2[C@@H]3CC=C3C=CCC(=O)[C@]32C)C[C@H]1C	255249220	NVKJYOVOBGGULO-FRNBBYQYSA-N	456.579	3.009	0	1	JGAF	
C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)[C@H]3Cc4ccccc4N3)c2)n1	299839194	QSAGWIBFWWFMPV-HTAPYJJXSA-N	469.549	3.021	0	1	JGAF	
CCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1	299882873	QLBQARFSPIWZNL-ZLNRFVROSA-N	473.614	3.490	0	1	JGAF	
O=C(c1ccc2nc(-c3csc(Nc4cccc5ncccc45)n3)[nH]c2c1)N1CCN(CCO)CC1	587018348	WAYNYBLXJYGCLX-UHFFFAOYSA-N	499.600	3.728	0	1	JGAF	
Cc1ccc2nc(N3CCOCC3)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(=O)n2c1	587588434	KPEVQVICIZFBGT-PXDATVDWSA-N	485.496	3.248	0	1	JGAF	
COc1cc(Br)c2c(c1)NC(=O)[C@]21N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962761925	IETRFFFAWJMGGF-KBXCAEBGSA-N	455.230	3.299	0	1	JGAF	
COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C(C)(C)C)C4)c3c2)cc1NS(C)(=O)=O	1857575695	FSWRVDCJZOTPMV-KRWDZBQOSA-N	498.609	3.131	0	1	JGAF	
N[C@H]1CC[C@H](N=c2nc3c(ncn3C3CCCC3)c(Nc3ccc(N4CCOCC4)nc3)[nH]2)CC1	1857640531	KHKTWLOLJRTQKP-IYARVYRRSA-N	477.617	3.020	0	1	JGAF	
CC1(C)C[C@H](O)[C@@]2(CO)[C@@H](C1)C1=CC[C@@H]3[C@H](CC[C@@H]4[C@](C)(O)[C@H](O)CC[C@]43C)[C@]1(C)C[C@H]2O	2356578917	KTNOYXLXHIZYJH-OWGZOXGWSA-N	462.671	3.418	0	1	JGAF	
COc1c2c(c(O)c3c(=O)c4c(oc13)[C@H](O)CC[C@H]4O)-c1c(cc3cc(C)nc(O)c3c1O)CC2	2356598730	ZDXPKADCJMJMCQ-ZIAGYGMSSA-N	477.469	3.401	0	1	JGAF	
COc1cc(O)c(C(=O)OC[C@@H]2[C@H](O)[C@@H]3CC(C)(C)C[C@@H]3[C@]3(C)C[C@H](O)[C@]23O)c(C)c1Cl	2356629787	QDXBMSKCOMLNLC-NVOFKOKDSA-N	468.974	3.065	0	1	JGAF	
CC1=C[C@H](CNC(=O)NCc2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1	2356660128	FQHRWHOFCANQLA-ISJGIBHGSA-N	470.658	3.179	0	1	JGAF	
O=C1Nc2ccccc2C(=O)N2[C@H](c3ccc(F)cc3)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]12	15935781	KKHIOKDJIXFPTQ-KAOXLYBCSA-N	469.472	3.145	0	3	JGAF	
O=C(NC1CCN(Cc2ccccc2)CC1)C1CCC(Cn2c(=O)[nH]c3ccsc3c2=O)CC1	4790048	MSSNLFWHKQYITM-UHFFFAOYSA-N	480.634	3.339	0	1	JGAF	
C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1	5023258	ZGQCLCJGWIASEH-CYFREDJKSA-N	476.529	3.478	0	1	JGAF	
COC(=O)C[C@H](NC(=O)OCc1ccccc1)[C@@H](C(=O)OCc1ccccc1)C(C)(OC)OC	5835584	AYSMXTMZYGAXMX-UNMCSNQZSA-N	473.522	3.213	0	1	JGAF	
O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC(n2c(=O)c(=O)[nH]c3ccccc32)CC1	13864293	SRIRMRKTUJNXGI-UHFFFAOYSA-N	457.870	3.046	0	1	JGAF	
CN(C)CCc1c2n(c3ccccc13)[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@H]2c1ccc(O)cc1O	14887186	AGTMZGSAEVWERY-XFAFFCHDSA-N	476.529	3.369	0	1	JGAF	biogenic
COCCNc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2N)n1	40401931	IAXLCGSBTVEGJL-UHFFFAOYSA-N	487.442	3.414	0	1	JGAF	
CC(C)(C)c1ccc(C(=O)N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	40764038	IHBXTTGMXFJCRX-SANMLTNESA-N	483.563	3.200	0	1	JGAF	
CC(=O)O[C@]1(C)[C@@H](COC(=O)c2ccccc2)O[C@H](n2cnc3c(Cl)ncnc32)[C@]1(C)F	58590530	KMFXMKZVUZGOKU-AKQDLLBKSA-N	462.865	3.284	0	1	JGAF	
C[C@@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn(c23)C12CCC2	59223660	YJBDZDUXHXQAIZ-CYBMUJFWSA-N	467.501	3.248	0	1	JGAF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCOCC3)[nH]c3ccc(Cl)c(F)c23)c1	71315786	FRSMLZNFUCDNPP-UHFFFAOYSA-N	493.988	3.472	0	1	JGAF	
CCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	82198828	QLBQARFSPIWZNL-VJBWXMMDSA-N	473.614	3.490	0	1	JGAF	
CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C	82237212	RBMFGDMINHGQMS-JBYIUTFZSA-N	493.048	3.156	0	1	JGAF	
O=C(O)c1ccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)cc1	84728197	RFJUUVMKBNKUPM-UHFFFAOYSA-N	496.531	3.037	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C	95689662	JABHCOSNXLYONB-FGSXEWAUSA-N	491.633	3.141	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cccc(C(=O)O)c1)O2	95735595	FNIHZEFWPVWWQI-DVUHTVQOSA-N	467.566	3.165	0	1	JGAF	
O=C(NC1Cc2ccccc2C1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2CC1CC1	95881362	MUZWFXAYMKAHQW-OIIADRAWSA-N	485.628	3.073	0	1	JGAF	
CCN1[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]1[C@@H](C(=O)N[C@@H](C)c1ccccc1)[C@@H]2CO	95881381	ZKAOCLWSKLLNSY-PHAKBKLZSA-N	487.600	3.385	0	1	JGAF	
O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@H]1CO	95904892	JLBHWNUEZALAQX-URVUXULASA-N	457.481	3.344	0	1	JGAF	
O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)C1=C(O)C[C@H](Cc2ccccc2)NC1=O	100076069	XIPKSGUFWOYEAH-IBGZPJMESA-N	462.527	3.401	0	1	JGAF	
CC1CCN(C(=O)[C@H](CCn2cccc2C#N)NS(=O)(=O)c2c(N)cc(Cl)cc2Cl)CC1	115082123	ACGUCMXPWIANLN-IBGZPJMESA-N	498.436	3.244	0	1	JGAF	
Cc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3N3CC[C@H](N)[C@H](F)CC3)c(N)s2)c1	169699337	NOYMPRRDLGGPLR-CABCVRRESA-N	461.542	3.091	0	1	JGAF	
COCCNc1ncc2c(F)cc(C(=O)N[C@@H](c3ccc(OC)c(F)c3)c3cnn(C)c3)cc2n1	205037222	VSHUAFALZZSEGQ-QFIPXVFZSA-N	482.491	3.228	0	1	JGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](O)[C@H]2CC3=C4CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O	257400836	CWIUUACMAKLANV-PDXSEMBDSA-N	486.561	3.127	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H]([C@@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12	587834797	SVZLDMUAEKJETO-STACAZGLSA-N	472.351	3.346	0	1	JGAF	
CCN1CCC[C@@H]1CNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccccc1F	618005471	FLRUFVDCQWYYCK-VILGCMSXSA-N	469.557	3.354	0	1	JGAF	
NC(=O)[C@@H]1CCN(CCO[C@@H]2C[C@H]3C[C@H]2CN3c2ncnc3scc(-c4ccccc4)c23)C1	653768411	HVROVLUPBMYTLG-RCLSDMTESA-N	463.607	3.149	0	1	JGAF	
COC(=O)c1cn2c3c(sc2n1)[C@@]1(CCC3)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962964957	KEOMXGIFLNHNIH-GIPWTMENSA-N	467.881	3.293	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(CN(C=O)C=O)C1CCC(F)(F)CC1	963135263	DSLWZFWDQLAKGI-QVKFZJNVSA-N	487.525	3.025	0	1	JGAF	
CC(C)COC(=O)[C@@H](Cn1ccnc1)NC(=O)c1nc2ccc(Br)cc2s1	1772617577	BOVDYXCCTZLVDM-CQSZACIVSA-N	451.346	3.253	0	1	JGAF	
Cc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)c2ccn([C@H]3CC[C@H](O)CC3)c2c1	1772644984	SNNZBILJVKXGEJ-PBWTXFEYSA-N	478.601	3.135	0	1	JGAF	
C[C@H]1CN(c2ccc(-n3cnc4c(-c5ccc(S(C)(=O)=O)cc5)cccc4c3=O)cn2)C[C@@H](C)O1	1772646097	LJKMRKOWIWAVOD-HDICACEKSA-N	490.585	3.465	0	1	JGAF	
Cc1cnc(NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@@H]4CCCC[C@@H]4C)CC3)s2)nc1	1857572109	IUXMLJCZQUGCQV-FXAWDEMLSA-N	495.657	3.346	0	1	JGAF	
COC(=O)[C@@H]1[C@H](C)O[C@]2(O)[C@H](C)CC[C@]3(C)OC(=O)C=C(C(C)C)[C@@H]3C[C@H](O)C(C)=C[C@H]12	2356325028	MOAZJFYORXTOMH-JYPIXCPNSA-N	450.572	3.140	0	1	JGAF	
O=C(NCCc1ccc(F)cc1)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1	791395	MEXZWWQIDRMAFB-FYYLOGMGSA-N	454.546	3.155	0	1	JGAF	
C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](O)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)O	13583043	PTGHPZBTRGJNDF-FJMJDJKQSA-N	460.615	3.370	0	1	JGAF	
O=C(NC1CCCCC1)N1C[C@@H]2C[C@H](C1)Cn1c2c(NS(=O)(=O)c2ccccc2)ccc1=O	25435752	BKEKHRAXNYNGDZ-MSOLQXFVSA-N	470.595	3.111	0	1	JGAF	biogenic
N=C(N)NOCCOc1ccc2[nH]c(C(=O)N[C@H](CC(=O)O)c3cc(Cl)cc(Cl)c3)cc2c1	28381025	RGILOFKIJFTNCT-QGZVFWFLSA-N	494.335	3.214	0	1	JGAF	
COC(=O)C1=CC(/C(=C\CCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)OC)c2)=C[C@@H](C)[C@@H]1OC	28711654	YPGRXCMRZNROLB-GKHUHMHMSA-N	496.564	3.020	0	1	JGAF	
O=C(C[C@H]1CCCCN1c1cc(Cl)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2	35272244	BEVVGWOCTQZNGA-MRXNPFEDSA-N	454.918	3.110	0	1	JGAF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCC(N)=O)[nH]c3ccc(Cl)c(F)c23)c1	40900754	RDHOEFVZKJXQAV-UHFFFAOYSA-N	451.907	3.015	0	1	JGAF	
CS(=O)(=O)c1ccc(C(=O)NC[C@]2(C(F)(F)F)OC(=O)Nc3ccc(Cl)cc32)cc1	45284277	IVQZACOKIZTUKX-KRWDZBQOSA-N	462.833	3.493	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N[C@H](CN2CCCC2)c2ccccc2)cc1	58498921	OKHHPLNBYAOOBI-RPWUZVMVSA-N	471.623	3.192	0	1	JGAF	
O=C(NCCO)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1	82191910	WGBMECKWNXNTAA-UIOOFZCWSA-N	458.558	3.191	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95733222	BEUJQTDXAJTLJD-DJHUDNPDSA-N	472.607	3.261	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CC1CC1)CC31CN(C(=O)c2ccccc2)C1	95796418	ZGXNZUXYZONEJW-QFIPXVFZSA-N	459.546	3.246	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Cl)cc2)O1)NCc1cccc(F)c1	95886492	KQYUNFJNSHJWKC-QPXUXIHVSA-N	476.976	3.295	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cccs4)cc3C(=O)N2C)O1	95892546	AADYUHWQMPUAHI-POAQFYNOSA-N	471.579	3.297	0	1	JGAF	
CSC1=Nc2c(c(C)c(-c3ccccc3)n2CCCN2CCN(C)CC2)C2=NC(=O)CN12	102988485	SLPVVHBKRAYWJZ-UHFFFAOYSA-N	450.612	3.054	0	1	JGAF	
CCN(CCNC(=O)c1ccccc1)C(=O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F	148908940	ZJILMGQRTHPDMG-UHFFFAOYSA-N	476.552	3.271	0	1	JGAF	
CS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccccc4)ccc2CC3)cc1	165852000	DIGOOWPWXVKZID-UHFFFAOYSA-N	486.553	3.393	0	1	JGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4ccc(Cl)c(C(F)(F)F)c4)nc23)N1	205038279	DVEOCZUNQRYUQX-NSIKDUERSA-N	492.849	3.163	0	1	JGAF	
O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(C2CC2)CC1	220753521	MTCMGYIZFCQPEB-UHFFFAOYSA-N	451.548	3.413	0	1	JGAF	
Cc1cnc(C(=O)N2CCC[C@@H](Nc3ccc(Br)cn3)[C@@H]2C)c(-n2nccn2)c1	225880549	DWCUIOSJUIMPEX-GOEBONIOSA-N	456.348	3.233	0	1	JGAF	
OC[C@@H](O)CN1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1	226045257	XNZPQMPPWBIHQI-FQEVSTJZSA-N	458.566	3.165	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(O)nc(=O)n(CCc3ccccc3)c2N)N1	587759944	MZCGBUINWYOBAK-CWTRNNRKSA-N	473.346	3.299	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2cn(C)c3ccccc23)c2cc(OC)c(OC)cc2C[C@@H](C)N1C	962558031	AINUTRKCKQWBRD-AKJBCIBTSA-N	450.535	3.448	0	1	JGAF	
CC(C)(C)OC(=O)N1CCN(c2ncnc(Cl)c2[C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)CC1	962917307	FVRMFMZXYLGUJW-FUHWJXTLSA-N	491.951	3.015	0	1	JGAF	
C[C@@H](C=C[C@H](C)[C@@H](C)CO)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356499769	KCGCBQKWOISAIN-TVBJTMRISA-N	464.687	3.375	0	1	JGAF	
CCN(CC)C(=O)C[C@@H]1c2[nH]c(=Nc3cccnc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C	2356533496	IAEKXQBVMAKSHL-PWMVDUFBSA-N	472.655	3.378	0	1	JGAF	
COc1cc(C[C@@H](Cc2cc[nH]c2)[C@H](O)CC(=O)[C@@H](CO)Cc2ccc(O)c(OC)c2)ccc1O	2356623112	BJYIPNSYFGVQPI-YZUZCNPQSA-N	483.561	3.016	0	1	JGAF	
C[C@H](CC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356863924	UTTMPNQHQIRCGZ-FSRREMSASA-N	485.687	3.007	0	1	JGAF	
COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1	4092787	YXMIEABNTZKBLU-RUZDIDTESA-N	466.582	3.384	0	3	JGAF	
COCCCNC(=O)c1ccc2c(c1)[C@@H](NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2	2491559	NEXCREQOHCJVFQ-DEOSSOPVSA-N	465.594	3.447	0	1	JGAF	
CCOC(=O)[C@@]1(C)C=C2O[C@@H]3OC4(CCCCC4)O[C@@H]3C2=C2C(O)=CC=C(O)[C@]21C(=O)OC	5723084	RNYPKDPPJJRXON-JDCWHPJTSA-N	460.479	3.239	0	1	JGAF	
CCOC(=O)CNC(=O)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1cccc(OC)c1	8681970	WHDDJKNNQTWCNP-VQTJNVASSA-N	478.295	3.432	0	1	JGAF	
C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1cc(C(=N)N)ccc1N	13442394	MDUFOTTWJXBBOS-CIAFOILYSA-N	485.516	3.346	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(Cc4nc(-c5ccccc5Cl)no4)c3)nc2n(CCC)c1=O	28563828	MPKZAVFMYJALAY-UHFFFAOYSA-N	494.943	3.322	0	1	JGAF	
COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1	40957877	XWNDUMNTUWHBSF-UHFFFAOYSA-N	457.518	3.205	0	1	JGAF	
COc1ccc2ncc(F)c(CCN3CC[C@@H](CNCc4nc5c(cc4C)SCC(=O)N5)C3)c2n1	45201164	MLAGDUZKYKHYGP-INIZCTEOSA-N	496.612	3.179	0	1	JGAF	
CN1CCN(Cc2ccc(Nc3nccc(-c4ccc(NS(C)(=O)=O)cc4)n3)cc2)CC1	49018610	RISBISCHGLDTQD-UHFFFAOYSA-N	452.584	3.006	0	1	JGAF	
CN1CCN([C@H](CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)c2ccccc2Cl)CC1	66262548	AIGGFHNJPGSTAW-LJQANCHMSA-N	453.345	3.176	0	1	JGAF	
C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(cc3cc(Cl)ccc32)C1)C(=O)O	71296317	NVERRANKYVTEPN-ZFGLAFRWSA-N	459.955	3.202	0	1	JGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N(C)C[C@@H](C)[C@H](CN(C)C(=O)OC(C)(C)C)O2	95662018	JONMYWTTZLSNSX-UZLBHIALSA-N	462.591	3.481	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@H]1CN(C)C(=O)c1cccc(F)c1	95708508	DZVQDVUAADHBAW-XFAGBWLFSA-N	492.551	3.275	0	1	JGAF	
O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1	95795879	UOPCWUZGXYLQPD-CQOQZXRMSA-N	464.472	3.230	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H]2CCCN2C)OCc2ccccc2-c2ccccc2C1=O	95872643	PIMBJQHAALXIRA-OTOHDBPVSA-N	493.648	3.264	0	1	JGAF	
C[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)c1ccccc1	95885634	ZKOFYXRBCVEMOR-CJNUZUDLSA-N	467.566	3.095	0	1	JGAF	
Cc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)O)O[C@@H]2CO3)c1	95888516	YPRRDRZXIQTUHO-HFSMHLIXSA-N	453.495	3.494	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1	95892063	BQTFYWBFEVOYIE-LMNJBCLMSA-N	499.568	3.232	0	1	JGAF	
C[C@H](NC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)c1ccccc1	95901678	ISBRQPNQXSURAN-YBUCPTJXSA-N	494.588	3.314	0	1	JGAF	
CN[C@H]1CCc2ccc(OCCNS(=O)(=O)c3cnn(C)c3)cc2[C@H]1Cc1ccccc1Cl	143240409	CBIMEKQSMPVUCF-VWNXMTODSA-N	489.041	3.291	0	1	JGAF	
O=C(CCc1ccccc1)O[C@@H]1C=C[C@@H](n2ccc(=O)n(Cc3cc(F)cc(F)c3)c2=O)C1	169324091	YLRHZQFTXYIYSO-FGZHOGPDSA-N	452.457	3.382	0	1	JGAF	
CCc1ccc(C(=O)OC2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	201999576	QWPKELGXKVUNMF-RUZDIDTESA-N	470.520	3.328	0	1	JGAF	
C=COC(=O)NCc1ccc(Nc2nc(Nc3ccccc3C(=O)NC)n3ccnc3n2)cc1	299858204	DIVBJWPQPWFSGQ-UHFFFAOYSA-N	458.482	3.341	0	1	JGAF	
Cc1c(I)cnn1[C@H](C)c1nc2cc(I)cnc2[nH]1	587182721	RMMGRZIPTSRHCY-SSDOTTSWSA-N	479.063	3.281	0	1	JGAF	
NC(=O)CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(Cl)ccc21	587326579	CMJPRLDZXALWRP-URXFXBBRSA-N	466.852	3.271	0	1	JGAF	
COc1cc2c3c(c1)O[C@@]1(C(=O)c4c(O)cc(O)cc4O[C@H]1c1ccc(O)cc1O)[C@@H](C2)C3=O	587455289	LTEXTLQLGAOSHK-CZCIIYHRSA-N	462.410	3.020	0	1	JGAF	
COc1cc2c3c(c1)O[C@]1(C(=O)[C@@H](c4ccc(O)c(OC)c4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O	587456358	UOGIPQBHFBYPCO-IHPXXTKKSA-N	476.437	3.166	0	1	JGAF	
Cc1cccn2c(=O)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(N3CCN(C)CC3)nc12	587591446	VPEONQNGSBWZNT-SQJMNOBHSA-N	498.539	3.163	0	1	JGAF	
Nc1cccc(S(=O)(=O)Nc2ccc(C(=O)n3ncc4ccc(Cl)cc4c3=O)cc2)c1	587655268	YWZZKWJFMMBTRW-UHFFFAOYSA-N	454.895	3.121	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O	587868949	XQVYFMNXZFKFRM-YJYMSZOUSA-N	478.427	3.289	0	1	JGAF	
CN(C)CCN1CCN(c2nc(-c3ccccn3)nc3c2CN(CC2CCCCC2)CC3)CC1	653788994	VBWROWNZTOVXKC-UHFFFAOYSA-N	463.674	3.161	0	1	JGAF	
C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@H]3c3ccnn3C)c(O)c2C(=O)O1	962963658	ZOJBZNIRYKIFAA-ZPDQPEGFSA-N	495.919	3.122	0	1	JGAF	
Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(C3(CCc4ccc(F)cc4)COC3)nn2)CC1	1772597452	MPJKXXXLRDJDCI-UHFFFAOYSA-N	496.608	3.336	0	1	JGAF	
OC[C@@H]1[C@H](O)C[C@@H](NCc2ccc(F)c(F)c2)[C@@H]1Cc1ccnc(COc2ccccc2)n1	2356289240	RUYHVDPIWCSEBY-WNXIRNOKSA-N	455.505	3.024	0	1	JGAF	
COCCc1cc([C@@H]2CC[C@]3(O)Cc4c(cc5oc(CO)cc(=O)c5c4O)O[C@]3(C)C2)ccc1N	2356320260	RPUPPTHPJHBQKW-TZPLSLOTSA-N	481.545	3.154	0	1	JGAF	
CC1(C)O[C@@H]2[C@@H]3C(=O)CC[C@]4(C)[C@]3(CC[C@@H]3Cc5c([nH]c6ccccc56)[C@]34C)O[C@]2(O)[C@H]1O	2356326309	WNFRKMDAAWKQEQ-WZZLYKKTSA-N	451.563	3.373	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1	61945957	FSJQCDSATLDVBC-GSHUGGBRSA-N	498.455	3.241	0	3	JGAF	
CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(C)c3)C(=O)[C@]12C	61959558	VFIXMNNTMUYHEG-QNGCPFJASA-N	450.491	3.474	0	3	JGAF	
CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1	771603	GVRQNRIJASSYRI-JCTONOIOSA-N	465.550	3.361	0	1	JGAF	
COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc(OC)c3O[C@H]2CO)ccc1O	14442062	NIOAGUZTTGFPGK-UKILVPOCSA-N	494.452	3.467	0	1	JGAF	biogenic
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C=C[C@H]34)[C@@H]2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1	34224128	BAGRNOLJNGNKJI-WMGXJHCHSA-N	451.998	3.461	0	1	JGAF	
CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N	34250446	REYPFIVSWQHOLV-VXKWHMMOSA-N	494.558	3.070	0	1	JGAF	
CCC/C=C/C(=O)N(C)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	40861489	JKHPRVNOPUWNPO-OKVGPABGSA-N	452.595	3.140	0	1	JGAF	
COc1cc([C@@H]2CC(c3ccc(N(C)C)cc3)=NN2C(=O)COC(C)=O)cc(OC)c1OC	58590475	UQHLRRQVOVGZHW-FQEVSTJZSA-N	455.511	3.019	0	1	JGAF	
COc1ccc([C@H]2C(c3ccccc3)=NN(c3ccccc3)C23C(=O)N(C)C(=O)N(C)C3=O)cc1	72116900	LKQMVSZNJQLGBZ-QFIPXVFZSA-N	468.513	3.493	0	1	JGAF	
CC[C@H](NC(=O)[C@H](CC1CCCCC1)OC(=O)N1CCOCC1)C(=O)c1nc2ncccc2o1	82065509	MLLLTAPEDRVQNR-HKUYNNGSSA-N	472.542	3.108	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N(C)CC(=O)NCc3cccc(OC)c3OC)cs2)c1	82085646	UXRTVWZNGXJWKB-UHFFFAOYSA-N	485.562	3.233	0	1	JGAF	
CC(=O)N1CCN(c2nc(NCc3ccc(OC(F)(F)F)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1	84633396	RBQIGTZFCHFLHE-UHFFFAOYSA-N	492.502	3.020	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95687740	VARUUMNPJRNSED-RRQZXNHTSA-N	481.593	3.220	0	1	JGAF	
C[C@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)c1ccccc1	95887117	DQNXWMIBEYQZGI-UBDUSLKASA-N	474.548	3.342	0	1	JGAF	
CCCc1cn(CC[C@@H]2CC[C@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@@H](CO)O2)nn1	95906954	SSPNQURAWOTIHG-ZKMPZPQNSA-N	484.622	3.175	0	1	JGAF	
Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCCc5ccccc5C4)CC3)CC2)ccn1	96285177	WXNHTAGZWUGZCQ-UHFFFAOYSA-N	465.617	3.407	0	1	JGAF	
CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(-c3cc(=O)oc4ccccc34)nn2)CC1	96285696	DTEFBXPBCOJBRY-UHFFFAOYSA-N	487.607	3.445	0	1	JGAF	
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)OC2	103224783	LQOLFBNHWLPUFF-REOQHGFQSA-N	483.517	3.166	0	1	JGAF	
CN1CCN(CCCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(F)cc2Cl)CC1	104187667	LFEKNILSLIRVKH-JTHBVZDNSA-N	458.965	3.325	0	1	JGAF	
O=S(=O)(N[C@H]1[C@@H]2CC[C@@H]1Cc1cc(OCCN3CC[C@@H](O)C3)ccc1C2)c1ccc(Cl)s1	169345377	JVXYJXUPEYPPEF-NHCDEPBKSA-N	497.082	3.319	0	1	JGAF	
O=C(CC1CC1)Nc1nnc(CCSCCc2nnc(NC(=O)CC3CC3)s2)s1	169697794	MOLZDOKJYWHYKD-UHFFFAOYSA-N	452.631	3.385	0	1	JGAF	
CCc1cccc(-c2nc(CNc3ccc(C(N)=O)cc3)[nH]c2C2=C[C@H]3N=CCN[C@H]3C=C2)n1	169722338	RYMRPYBNRXDUEE-RBBKRZOGSA-N	453.550	3.110	0	1	JGAF	
COC1CCC2(CC1)Cc1ccc(-c3cncc(F)c3)cc1[C@@]21N=C(N)N(C[C@@H]2CCO2)C1=O	201227588	IKBUZKRFZFXQIF-YOPWREROSA-N	464.541	3.160	0	1	JGAF	
O=C(N[C@@H](c1cn[nH]c1)c1ccc(Cl)c(F)c1)N1CCc2cnc(NC3CCOCC3)nc2C1	202116540	XDQYSWXJHXGIQY-OAQYLSRUSA-N	485.951	3.440	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](N)C[C@](C)(F)C1	209924629	RJKKAGLRNOTBNA-MQJDWESPSA-N	479.532	3.312	0	1	JGAF	
CC(=O)O[C@H]1[C@H](OC(C)=O)C2=C(C)C(=O)O[C@@]2(O)C/C(C)=C/CC[C@@H](C)[C@@H]2CC[C@]1(C)O2	238781079	MYOSOCZXLZVXDH-FTMNOWTHSA-N	450.528	3.116	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2nc(C[C@@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2c1	587004570	XDXBNKHPIJDZPK-LLVKDONJSA-N	464.341	3.211	0	1	JGAF	
Cc1cc(C)c2[nH]c([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2c1	587046015	SHNDBTKPROZAPG-FUOQNJDISA-N	472.659	3.192	0	1	JGAF	
COC(=O)[C@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587584669	ADJDOJAYQXXSSY-RGNVDHMSSA-N	455.463	3.275	0	1	JGAF	
CN1CC(=O)N(CCCCC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)C1=O	587656141	GLWILOCXGZKCNZ-UHFFFAOYSA-N	454.433	3.046	0	1	JGAF	
COC1CN(C(=O)c2ccc3cncc(-c4ccc(-c5cnn(CC(C)(C)O)c5)cc4)c3n2)C1	653822708	XLHQLDAOWRZSBN-UHFFFAOYSA-N	457.534	3.402	0	1	JGAF	
CCOC(=O)c1cccc([C@@]2(c3cccc(CN4CCN(C)CC4)c3)c3c(cnn3C)CCN2C)c1	963955294	OZMRFAOGCXRQKC-LJAQVGFWSA-N	487.648	3.124	0	1	JGAF	
CCCC[C@@H](NC(=O)C(=O)CCCCc1ccc(OC)cc1)C(=O)NCC(=O)OC(C)(C)C	1772606170	PJEYXAHAPWFAMC-HXUWFJFHSA-N	462.587	3.110	0	1	JGAF	
CC1=CC=CC=CC[C@H](C)NC(=O)C=CC=C[C@H](C)[C@H](O)[C@H](O)[C@@H](O)C[C@@H](O)C=CC=CC=C1	2356714740	INFZKNGDHJIHQW-YYFQJGACSA-N	469.622	3.204	0	1	JGAF	
C[C@H](CC[C@H]1OC[C@@H]1CO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356850630	PRQADQZRIHRYCH-JXDDIVOUSA-N	450.660	3.371	0	1	JGAF	
O=C(O[C@@H]1[C@@H](O)OC[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	638858	OLJXZMADUXHNCS-QILISPFLSA-N	462.454	3.012	0	1	JGAF	biogenic
C/C=C(\C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@H]2C[C@H]2CC[C@@H](OC(=O)/C=C/[S@](C)=O)[C@@H](C)[C@@]21C	13486216	VIUDBOBKMBZVGZ-OUQZZWBDSA-N	464.580	3.366	0	1	JGAF	in-man
COc1ccc(NC(=O)CN2CCN(c3nnc(Cc4ccncc4)c4ccccc34)CC2)cc1OC	58608315	VEABMMZGYVNHGF-UHFFFAOYSA-N	498.587	3.394	0	1	JGAF	
CN(C)CCOCCNc1nc(NCCc2ccc(F)cc2)nc(NCCc2ccc(F)cc2)n1	73198659	WKYHVUSXGSBWSU-UHFFFAOYSA-N	485.583	3.449	0	1	JGAF	
O=C(NCCO)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1	82197403	ZYNXOXDGGGJBMX-UKILVPOCSA-N	489.572	3.215	0	1	JGAF	
COc1ccc(CCCC(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NC[C@@H](C)O)cc1OC	82220307	ZDTGLNUYFCGKRU-OIBXWCBGSA-N	490.641	3.090	0	1	JGAF	
COc1cccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)c1	95595926	LZLZOXCONLAMBC-UHFFFAOYSA-N	480.613	3.237	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)Cc1ccccn1)[C@H](C)CO2	95680319	LDJBOXMSXRGFBX-IECBHUPTSA-N	496.608	3.005	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cncnc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95681122	YKGKFPNMNDSRJA-IECBHUPTSA-N	483.613	3.221	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)Cc1cccnc1)[C@H](C)CO2	95687716	WJVCIRMMRHPCSM-KHCICDEESA-N	496.608	3.005	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2OC[C@@H](C)NC[C@H]1C	95692610	PSXVKIUCJIMJLV-MCFFVMPBSA-N	496.029	3.234	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)Cc1ccccc1	95702489	YBWXWYWEAHQIFE-JXXFODFXSA-N	462.388	3.196	0	1	JGAF	
CCC(=O)N1CCC2(CC1)CN(C(=O)NC1CCCC1)[C@H](CO)c1c2c2ccc(OC)cc2n1C	95796209	DLYFAECZUBQNCA-JOCHJYFZSA-N	482.625	3.458	0	1	JGAF	
COc1cccc(CN2CC3(C2)CN(C(=O)C2CC2)[C@H](CO)c2[nH]c4cc(OC)ccc4c23)c1	95796376	QZBQBHRMKOJOLZ-HSZRJFAPSA-N	461.562	3.224	0	1	JGAF	
O=C1COC2(CCN(c3ccc(Nc4ncc5c6ccncc6n(C6CCCC6)c5n4)nn3)CC2)CN1	117680956	ZNCMRHDGBSEBTP-UHFFFAOYSA-N	499.579	3.114	0	1	JGAF	
Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@H](N2CCC2)CC3)cn1	142546702	FSRRCEWLBWYODH-CLJLJLNGSA-N	480.634	3.124	0	1	JGAF	
CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CNC2CCN(C)CC2)cc1	169313091	AYTRRCUXJZHIPQ-UHFFFAOYSA-N	492.624	3.402	0	1	JGAF	
Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3ccccc3N3CCOCC3)cc2)no1	169696361	TXJZZCKBGCTMFI-PKTZIBPZSA-N	488.544	3.380	0	1	JGAF	
COc1cc(OC)nc(NCCCn2cc(NC(=O)c3ncoc3-c3cccc(C)c3)cn2)n1	201543367	FIBQMPBFVPYRBU-UHFFFAOYSA-N	463.498	3.408	0	1	JGAF	
CO[C@H]1C[C@@](C)([C@@H]2OC(=O)C=C2C)C2=CC(=O)O[C@H]3C[C@@H]4[C@@H](C)C[C@@H](OC)C(=O)[C@]4(C)[C@H]1[C@]23C	238751062	RWPIDXGOUJMDBB-SDDCNKOQSA-N	472.578	3.408	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(C(C)(C)C)nc4[nH]3)cccc12	586936207	OIPOMQMHOMMBDA-SFHVURJKSA-N	494.621	3.370	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cncc(Br)c2[nH]1	586945516	IDQIGHNKHIAKIV-GFCCVEGCSA-N	451.346	3.153	0	1	JGAF	
CC(C)(C)NC(=O)C1CCN(Cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)ncn2)CC1	1772633532	WFHKDNAGIUCHRL-UHFFFAOYSA-N	464.492	3.269	0	1	JGAF	
CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N=c3ccn(CCO)[nH]3)cc21	1857585197	AQBWSDSBGNOADE-UHFFFAOYSA-N	481.556	3.203	0	1	JGAF	
COC(=O)C1=CO[C@H](OC(C)=O)[C@@H]2[C@@H]1Cc1nc(C(=O)OC)cc3c4ccccc4n(c13)[C@H]2C	2356284211	SEXNFWRGBYINSE-DCXRIFPSSA-N	464.474	3.302	0	1	JGAF	
CC(C)c1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(N(C)C)cc3)CC2)cc1	33362996	KQDNHVGNLRRMDQ-UHFFFAOYSA-N	458.628	3.211	0	3	JGAF	
COc1ccc([C@H]2N[C@]3(CCCN(Cc4ccco4)C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1	61921201	ZUFKKSPGHRKAOG-DOUCHOMGSA-N	499.567	3.295	0	3	JGAF	
COc1ccc(CN2C(=O)[C@@H](CC(=O)NCc3cccs3)CC(C(=O)N(C)C)=C2C)cc1	61923376	VINURLYOGDGKKU-GOSISDBHSA-N	455.580	3.174	0	3	JGAF	
O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1cnc2ccccc2c1	3808034	WQRHGJVXZGJYHH-QHCPKHFHSA-N	493.585	3.313	0	1	JGAF	
Cc1c(OCC(=O)N[C@H](CSCc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCC3	16032720	RRJVISVLULBUJE-HXUWFJFHSA-N	467.543	3.472	0	1	JGAF	biogenic
CC(=O)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2c(-c4ccccc4)ccc(=O)n2C3)cc1	25232741	HXDWRDXLBFEEST-QUCCMNQESA-N	463.559	3.282	0	1	JGAF	biogenic
CCCCN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2	26845301	PXOGKUFBOAEMKF-NRFANRHFSA-N	463.538	3.233	0	1	JGAF	
CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCCN5CCCC5=O)ncnc4c23)CO1	34632145	QIGVVAYHJGPHCC-UHFFFAOYSA-N	496.637	3.352	0	1	JGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1NS(=O)(=O)c1cc2ccccc2[nH]1	35065003	KATIJIWRKCQFSC-NRFANRHFSA-N	463.515	3.394	0	1	JGAF	
NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@@H](Nc4ncccc4C(F)(F)F)C1)[C@H](C3)C2	64512230	SBCGRJJTBCEEND-MIMPXBLNSA-N	452.477	3.403	0	1	JGAF	
CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(CN5CCOCC5)c4)nc23)cc1	68247679	IAFPLLCIBBXSHE-UHFFFAOYSA-N	463.563	3.376	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OCCN(C)C)cs2)c1	82081036	GBKBGUHEBQKWHP-NRFANRHFSA-N	483.590	3.273	0	1	JGAF	
CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2ccco2)C1	82213620	ZNADSJIHNOAYER-RJGXRXQPSA-N	481.593	3.114	0	1	JGAF	
CCN(CCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](N)CC2)S(=O)(=O)c1cnn(C)c1	88260714	IVTKJYYKKBMUOP-LOSJGSFVSA-N	468.623	3.110	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2OC[C@@H](C)NC[C@H]1C	95692245	PSXVKIUCJIMJLV-XCGNWRKASA-N	496.029	3.234	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95709960	QKEPHUDXETVGHR-NGVCWTIVSA-N	490.597	3.400	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]21	95889431	VFQVHMZVXMUJDT-LMNJBCLMSA-N	483.590	3.297	0	1	JGAF	
CN1C(=O)[C@@H]2ON=C(c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)[C@H]2C1=O	101823147	PYKDDARTHOKJIR-VQIMIIECSA-N	451.280	3.020	0	1	JGAF	
COc1c(F)cc(CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)cc1F	168384746	CQDSVVUOBYZDNO-IYRWYFENSA-N	487.591	3.410	0	1	JGAF	
CCn1nc(-n2cc(COc3cc(C(F)(F)F)nc(N)n3)nn2)c2ccc(C(F)(F)F)nc21	169351940	FHUISBSQTNXTHH-UHFFFAOYSA-N	473.341	3.021	0	1	JGAF	
CN1CCC(Oc2ncnc3ccc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)nc23)CC1	169700780	VVXLKTAOIWKRIT-UHFFFAOYSA-N	476.562	3.361	0	1	JGAF	
C[C@H]1CN(c2cc(-c3n[nH]c4ccc(-c5ccc(C(=O)NCCO)cc5)cc34)ncn2)C[C@@H](C)O1	225567259	PJYPTHULFXZBRC-CALCHBBNSA-N	472.549	3.023	0	1	JGAF	
CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	299886280	WXHYJWMCTPUXEU-UZFJHSOTSA-N	490.557	3.363	0	1	JGAF	
Cc1nn(C)cc1[C@]1(CN2CCOCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587341231	IXXIIKZKEUDEIX-NOZRDPDXSA-N	451.498	3.160	0	1	JGAF	
CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1	587395790	TZFBSZQDEJPFTG-NRFANRHFSA-N	490.560	3.380	0	1	JGAF	
O=C(O)CC[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587534403	YYAHCANCYOZOML-SANMLTNESA-N	499.585	3.312	0	1	JGAF	
CCOC(=O)C1CC(=O)C([C@]2(C3CC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)C(=O)C1	587796440	KGKHRNQHYGHZAZ-IQJNJMMNSA-N	466.347	3.455	0	1	JGAF	
CCOC(=O)C1=C[C@H](COc2ccc(Cl)cc2[C@H]2NCCc3c2c(C(C)C)nn3C)ON1	962915339	VJXHRRIIJKESTN-IVZQSRNASA-N	460.962	3.161	0	1	JGAF	
Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncc(CCc3ccccc3)cc12	1772640883	FXNRNQBRQJFBJM-UHFFFAOYSA-N	450.445	3.209	0	1	JGAF	
COc1ccc(S(=O)(=O)NCc2ccccc2)cc1NC(=O)Cc1nnc(O)c2ccccc12	1857589980	WQNSGLYYVFBOGC-UHFFFAOYSA-N	478.530	3.004	0	1	JGAF	
Cc1noc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(-c4cnco4)cc3)c2)n1	1857630387	FRSGVKXWGOKXIQ-UHFFFAOYSA-N	453.480	3.072	0	1	JGAF	
CC(=O)O[C@@H]1O[C@H]2OC(=O)C[C@@]1(OC(C)=O)[C@@H]2[C@]1(C)CCC2=C([C@@H](O)CCC2(C)C)[C@H]1C	2356592943	QMXQKZOKYZMRDK-OVEOUJMTSA-N	450.528	3.011	0	1	JGAF	
COc1ccc(-n2nnnc2[C@H](CCSC)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1	72137532	HWQLEUMOFDDTBW-QFIPXVFZSA-N	479.610	3.445	0	3	JGAF	
Cc1cc(C)cc(NC(=O)CSCc2nc3n(Cc4ccc(F)cc4)[nH]nc-3c(=O)n2)c1	103738409	OKONBAFJXJLQFE-UHFFFAOYSA-N	452.515	3.142	0	3	JGAF	
C[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1	786889	JBJPKHSDWWXENU-UQBPGWFLSA-N	492.620	3.020	0	1	JGAF	
CCN1c2ccccc2[C@@H]([C@H](SC)S(=O)(=O)c2ccc(C)cc2)c2c1[nH]c(=O)n(C)c2=O	1628605	NWEOEWFCJMZXNX-XMSQKQJNSA-N	471.604	3.148	0	1	JGAF	
CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1[C@H]2OCC(F)(F)F)COC(=O)[C@]3(O)CC	3963476	DTXOZRMBQQOPJU-GMAHTHKFSA-N	490.434	3.425	0	1	JGAF	
COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCO)cc1OC	4205913	NVFYYIDYEVTUJC-MJGOQNOKSA-N	483.746	3.320	0	1	JGAF	
Cc1noc(-c2ccccc2)c1CN1C[C@@]2(CC1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12	14976807	UJYVUWBBXAPUDC-XMMPIXPASA-N	465.893	3.405	0	1	JGAF	
COc1ccc(CCNC[C@H](O)COc2ccc(-c3nc(C(C)=O)c(C)[nH]3)cc2)cc1OC	26015605	WWLUDRJUWGKUNO-FQEVSTJZSA-N	453.539	3.177	0	1	JGAF	
O=C(NC1CC1)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1	29129290	XWIHWJWUCUBRQQ-OAQYLSRUSA-N	475.998	3.092	0	1	JGAF	
CNC(=O)[C@H]1CCC[C@H]1n1cnc2c(NCc3ccccc3I)ncnc21	29132515	JXBYCZSOHLRSFB-DZGCQCFKSA-N	476.322	3.130	0	1	JGAF	
O=C(COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1)NCC1=CCC=CS1	29471159	AIODWABNIXPQKD-FQEVSTJZSA-N	470.591	3.124	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccncc3)s2)C(=O)O)CC1	40394493	GBXQLEQZNNXPFU-GOSISDBHSA-N	481.596	3.189	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@H](C)NC[C@H]1C	95688065	VUUSHTJGSOITPE-ZMPRRUGASA-N	496.029	3.234	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(-c4cccnc4)cc2)[C@@H]3CO)cc1	95873919	JHYUJJSFJLZMMC-PVHODMMVSA-N	493.629	3.371	0	1	JGAF	
Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H]1c1cc(Br)ccc1N(C)[C@H]2CO	95878596	QCIBTGVEEBEXKU-QSFXBCCZSA-N	451.386	3.320	0	1	JGAF	
COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95891914	YSSOTBOETUWHJY-MFMILTCTSA-N	474.460	3.161	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5ccc(F)cc5)C[C@@H]3N4)cc2)cc1	100101762	UMVPIISTUANPHN-LNWKWYTESA-N	479.577	3.323	0	1	JGAF	
Cc1ccc(NC(=O)[C@@H](CC2CCOCC2)n2ncc3c(S(=O)(=O)C4CC4)cccc32)nn1	137706456	KPRQPTJCLNSJOG-HXUWFJFHSA-N	469.567	3.067	0	1	JGAF	
O=c1cc(N2C[C@@H]3C[C@H]2CO3)nc2n1CC[C@@H](C(F)(F)F)N2Cc1cccc2cnccc12	210853523	HAQCRCUOBBXIGN-LNLFQRSKSA-N	457.456	3.110	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)C[C@H]1c1ccc(F)cc1	231390795	YJCNKBVYLICZDT-INIZCTEOSA-N	475.464	3.047	0	1	JGAF	
CO[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@]23CCN(C)[C@@]24C[C@H](O[C@@]14OC)c1cc2c(cc13)OCO2	238749257	GFKGRMUQZCYFSG-BWLCZPDMSA-N	479.529	3.189	0	1	JGAF	
CC[C@@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3nccc4ncc(C(F)(F)F)cc34)C2)CC1	261182713	WKIBICRMTBIBLY-WIBUTAKZSA-N	465.520	3.191	0	1	JGAF	
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@]12C	299847688	BHTRKEVKTKCXOH-RWGFWDOMSA-N	499.714	3.397	0	1	JGAF	
COc1ccc(C2=NN(C(C)=O)[C@@H](c3c(C)nn(-c4ccc(S(N)(=O)=O)cc4)c3Cl)C2)cc1	474609039	NXBWJJHYCRESQC-HXUWFJFHSA-N	487.969	3.188	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)N(c3ccc(F)cc3)N=C2C(=O)O)N1	587731840	LGRUDGMOTBEBGA-CFMSYZGJSA-N	464.266	3.334	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CN2C(=O)c3ccccc3S2(=O)=O)N1	587847438	XWAFFWFFVZFSSK-WYRIXSBYSA-N	453.333	3.182	0	1	JGAF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(C)CC(=O)C(=O)OC	962989405	PZNMDAANFLQRPJ-RUZDIDTESA-N	487.936	3.362	0	1	JGAF	
Cc1oc2c([C@H]3CCN(C)C[C@H]3O)c(O)cc(O)c2c(=O)c1[C@H](O)c1c(F)cccc1Cl	1772619339	OAJPLVDZZHFHTC-KAJFERSBSA-N	463.889	3.167	0	1	JGAF	
OC[C@@H]1[C@H](O)C[C@@H](NCc2ccc(Cl)cc2)[C@@H]1Cc1ccnc(COc2ccccc2)n1	2356294097	OBALOADZUUPQJX-UEQSERJNSA-N	453.970	3.399	0	1	JGAF	
Cc1cccc(C)c1-n1nnnc1[C@H](c1ccnc2ccccc12)N1CCN(CC(=O)NC(C)C)CC1	95600150	MXIGRJQGGSFXOO-MHZLTWQESA-N	498.635	3.059	0	3	JGAF	
Cc1cc2c(cc1S(=O)(=O)CCC(=O)Nc1ccc(OC(F)(F)F)cc1)OCC(=O)N2	8588720	XDZVJYFOQWXLBT-UHFFFAOYSA-N	458.414	3.027	0	1	JGAF	
C[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H]1c2ccccc2C[C@H]1O	13454872	RKBFUEKWXAXYBO-RNBKDOAQSA-N	468.594	3.284	0	1	JGAF	
CNNC(=N)c1cccc(/C(C)=C(/F)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1	13487198	LOSWDDDJTBGCCZ-PXLXIMEGSA-N	481.553	3.390	0	1	JGAF	
COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](c1nnc(N3CCCCC3)o1)C2	28261846	ABRPJZJYLLXGAB-MWZBAZNMSA-N	490.604	3.456	0	1	JGAF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)CC(N)=O)[nH]c3ccc(Cl)c(F)c23)c1	40895275	KBNLUWZXFHNUPZ-GFCCVEGCSA-N	465.934	3.404	0	1	JGAF	
COc1ccc(CCNc2nc(N3CC[C@H](NC(C)=O)C3)nc3cc(OC)c(OC)cc23)cc1	82131987	BVKVGUPYPRZNTI-SFHVURJKSA-N	465.554	3.025	0	1	JGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2	82181187	BTKWLSMGJPEDNV-IFMALSPDSA-N	457.615	3.316	0	1	JGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1[C@@H](C)CC	82236009	NGEPNIUYJQLIBK-KWOQKUFVSA-N	486.657	3.201	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)Cc1ccc(F)cc1	95700548	NIPHEDWMGMRCQW-LLJLJFOGSA-N	479.556	3.030	0	1	JGAF	
Cc1ccccc1-c1ccc([C@@H]2[C@H]3CN(S(=O)(=O)c4cn(C)cn4)CCCCN3[C@H]2CO)cc1	95873995	MFVMDSUYWSTWQR-RMTZWNOUSA-N	480.634	3.009	0	1	JGAF	
CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4Cl)cc3C(=O)N2C)O1	95888903	UHDLLTHCROIAGO-MFMILTCTSA-N	471.941	3.109	0	1	JGAF	
COc1cc(C(C)C)c(Cn2cnc3c(OC)nc(N)nc32)cc1I	96924153	ITYGNVFTLLHXMX-UHFFFAOYSA-N	453.284	3.202	0	1	JGAF	
Cc1cc(N)c2cc(Nc3nc(Nc4ccc5c(c4)c(N)cc(C)[n+]5C)nc(N(C)C)n3)ccc2[n+]1C	98085292	IVTDABFGNAFNLR-UHFFFAOYSA-P	496.623	3.161	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1ccc([S@@](C)=O)c(=O)cc1[C@@H](NC(=O)[C@@H]1C[C@@H]1C)CC2	103016463	YAXNMFYYWVWURY-MWFOIUOYSA-N	471.575	3.237	0	1	JGAF	
CC[C@@H](NC(=O)c1cc(C(=O)NCc2cccc(S(C)(=O)=O)c2)n2c1COCC2)c1ccccc1	143840950	SMXGGJDDBYOIAT-JOCHJYFZSA-N	495.601	3.233	0	1	JGAF	
Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(-c2cccc(CN3CCN(C)CC3)c2)cc1	199939790	JQFOPXWJVQBOHK-UHFFFAOYSA-N	467.639	3.276	0	1	JGAF	
Cc1ccc(-c2noc(CNC(=O)[C@@H]3CC3(F)F)n2)cc1NC(=O)c1cnc2ccccn12	206109036	ILZBWSFFVJCHLO-AWEZNQCLSA-N	452.421	3.216	0	1	JGAF	
CN1CCN(C(=O)c2cccc(Nc3nccc(-c4cnc(N5CC[C@H](F)C5)c(C#N)c4)n3)c2)CC1	221244445	MXKPJULCESVDGU-NRFANRHFSA-N	486.555	3.090	0	1	JGAF	
C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2cccc(C(F)(F)F)c2)no1	221668832	MNEAZYGMJQUBOF-JTNHKYCSSA-N	464.404	3.425	0	1	JGAF	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1)[C@@H]1CC[C@@H]31	253733676	ZEIXKQRXYSHDPA-APGOMEQCSA-N	488.554	3.446	0	1	JGAF	
CCCCS(=O)(=O)N[C@@H](Cc1c[nH]c2ccc(OCCCCC3CCNCC3)cc12)C(=O)O	473136371	QKKVLCKDDHGGNL-QHCPKHFHSA-N	479.643	3.432	0	1	JGAF	
Cc1ccc(C)c2[nH]c([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc12	586934573	CRWDFMACWRWBIN-MRXNPFEDSA-N	455.989	3.287	0	1	JGAF	
Cn1nc(C(=O)O)c(I)c1-c1nc2c(F)c(F)c(Br)cc2[nH]1	587180639	VNLUPAWVQKEZMP-UHFFFAOYSA-N	483.010	3.307	0	1	JGAF	
CCN(CCCNC(=O)CC[C@@H]1NC(=O)[C@@H]2[C@H](N1)S[C@@H]1CCCCC[C@@H]12)c1ccccc1	618016388	UGWOHKNNTWVKFP-OCYHMHMVSA-N	458.672	3.483	0	1	JGAF	
COc1cc2c(cc1OC)[C@]1(C3=C(C(C)(C)C)NN(C(N)=O)[C@@]3(O)c3ccccc31)N(C)[C@H](C)C2	962570063	MZEVYSHZIWNRHN-FEYIMHKFSA-N	478.593	3.182	0	1	JGAF	
COc1ccc(Cl)c2c1CCN[C@@H]2c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1N1CCCCC1	963269319	IGZGBLKVACHGKH-OPAMFIHVSA-N	479.046	3.439	0	1	JGAF	
CC(C)Oc1ccc(NC(=O)CSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)cc1	1772596906	SLAQOVRITNFCBV-UHFFFAOYSA-N	478.578	3.171	0	1	JGAF	
Cc1cc(-c2cc(C(=O)NCCN3CCOCC3)c(=O)n(Cc3ccc(F)cc3)n2)ccc1Cl	1772626134	BWTLMPMWGZBQDQ-UHFFFAOYSA-N	484.959	3.122	0	1	JGAF	
Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NCc1ccncc1[C@@H](O)[C@@H](C)O	1772653639	JEDRBAOFANMAJV-CMJOXMDJSA-N	482.487	3.239	0	1	JGAF	
COc1cc([C@@H]2CC(=O)Oc3c4c(cc(O)c32)O[C@H](c2cc(O)c(OC)c(O)c2)[C@@H](O)C4)ccc1O	2356650492	HYDZYHSPOSOKQM-SLXPHNIWSA-N	496.468	3.004	0	1	JGAF	
O=C1NCN(c2ccccc2)C12CCN([C@@H](c1ccccc1)c1nnnn1C1CCCC1)CC2	72136461	LXMPVHNIEQDDIV-QHCPKHFHSA-N	457.582	3.306	0	3	JGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2c(F)cccc2Cl)C1	773068	CYZRQBCZXHJUKO-VZPUWSDOSA-N	472.948	3.374	0	1	JGAF	
COc1cc(O)c2c(c1C)C(=O)O[C@H](CO)CC/C(S)=N/[C@H](c1nc(C)no1)CSC2	3948734	CBVXSEAFOYXDOB-JSGCOSHPSA-N	467.569	3.015	0	1	JGAF	
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCc1nc(CC2CCCCC2)cs1	26404381	FQTHMIWOOAGILS-FQEVSTJZSA-N	495.538	3.101	0	1	JGAF	
O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)c1ccc(F)cc1	40425044	AVJLSXGOQNVYRT-UHFFFAOYSA-N	461.335	3.298	0	1	JGAF	
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc([C@@H]3CCOC3)c2)CCOCC1	64512225	KBLUIKVYUUMQFP-QGUKFAFCSA-N	488.575	3.172	0	1	JGAF	
COc1cc(-c2nc(N3CCOCC3)ncc2C(=O)N[C@@H]2CCCC[C@@H]2C)cc(OC)c1OC	82143394	XJCMEDDKKPLELV-QFBILLFUSA-N	470.570	3.315	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95687037	WJUYSWWAMIQYKA-XVTZWQNCSA-N	485.556	3.431	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C	95693320	VFFXTZRIOLHXNX-UAVUOLJFSA-N	484.597	3.451	0	1	JGAF	
CCC(=O)N1CCC2(CC1)CN(Cc1nccs1)[C@H](CO)c1c2c2ccc(OC)cc2n1C	95864579	LTEPPIFOMXMIEF-HXUWFJFHSA-N	468.623	3.463	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCC1CC1	95899875	HAIWIOZAFYTMPU-NROSNUSPSA-N	469.513	3.380	0	1	JGAF	
COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@@H](C(=O)O)[C@H]3c2ccccc2)cc1	95914867	HLORMQRMDNZHJH-MAPNDMMUSA-N	478.497	3.047	0	1	JGAF	biogenic,in-vitro
CS(=O)(=O)Nc1ccc2c(C(=O)C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c[nH]c2c1	103228837	KHVFRSQPDAXOIK-UHFFFAOYSA-N	457.527	3.343	0	1	JGAF	
CCCNC(=O)O[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3	103257300	JFVQHPUJYAEINC-HJIBZVINSA-N	485.489	3.250	0	1	JGAF	
CC1CCN(C(=O)[C@H](CCn2cccc2)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1	115832256	RVJBPCUWQVZYTR-SFHVURJKSA-N	473.426	3.373	0	1	JGAF	
CC(C)(C[C@@](O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccccc1C(N)=O	116342763	IWTKLSNKJDHVML-NRFANRHFSA-N	483.512	3.269	0	1	JGAF	
COc1cc(N2CCC([C@H](Cn3nc(C(F)(F)F)cc3C)NC(=O)CO)CC2)ccc1Cl	141163877	XOCKLDYQXLSURJ-KRWDZBQOSA-N	474.911	3.266	0	1	JGAF	
C[C@@H](N1CCn2nc(-c3cccc(Cl)c3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	169339844	UQIPVRJHDUPFOC-IQMFZBJNSA-N	485.926	3.260	0	1	JGAF	
Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2nccc(C(F)(F)F)n2)C3)c1	226096627	YAXZYROJSIUFJX-ZOBUZTSGSA-N	458.444	3.457	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NC[C@H](C)O)c1	299880682	MRTCLSFCVQNRTN-ANJVHQHFSA-N	498.620	3.298	0	1	JGAF	
COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cccc(S(N)(=O)=O)c3[nH]1)C(=O)OC2	586915915	SLHMKUHTISYRDC-GHXNOFRVSA-N	471.535	3.025	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cnc(Cl)[nH]c-4n3)cccc12	586943443	AEVPANMYSCNACH-INIZCTEOSA-N	488.017	3.326	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc12	587006010	FBLBKNPTNINWFL-UHFFFAOYSA-N	487.379	3.453	0	1	JGAF	
Nc1cccc(C(=O)O)c1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	587248572	UHVJUENONXITEQ-UHFFFAOYSA-N	495.478	3.433	0	1	JGAF	
CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587421969	BFRHVPBOBUAUMH-WBPRFABPSA-N	467.465	3.247	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2c(O)nc(=O)n(Cc3ccccc3)c2N)N1	587758230	IDMGCNXKONQMMC-IPQOISQHSA-N	473.346	3.279	0	1	JGAF	
CCOC(=O)[C@@H]1CC(=O)[C@H](C(=O)C2CC2)[C@@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12	587792335	BRFIRQCCNROAGS-CYHCEPKRSA-N	466.347	3.455	0	1	JGAF	
CCOC(=O)C(=CNc1ccc([C@@]2(C)NCCc3ccc(C(=O)N(C)C)cc32)cc1)C(=O)OCC	962921803	DYANMOMAZZYAHC-HHHXNRCGSA-N	479.577	3.220	0	1	JGAF	
COc1cc2c(cc1OC)[C@@](C)([C@H](N=O)C(C)=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963733726	YVTKYVCJXRIGNF-NOZRDPDXSA-N	463.490	3.392	0	1	JGAF	
Cn1cc(CN2C(=S)N(c3ccc(Cl)cc3)[C@H]3[C@H]2[C@@H]2OC(=O)[C@@H]3C[C@H]2O)c2ccccc21	2356308077	OWHUFXWVLYAXMM-OHLDOZIISA-N	467.978	3.482	0	1	JGAF	
COc1cc(O)c(C(=O)OC[C@@H]2[C@H](O)[C@@H]3CC(C)(C)C[C@@H]3[C@]3(C)C[C@H](O)[C@@]23O)c(C)c1Cl	2356629786	QDXBMSKCOMLNLC-JHNUCVKMSA-N	468.974	3.065	0	1	JGAF	
CCCCCC(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1	13478657	VRYFLDYTIZVGBI-HOFKKMOUSA-N	492.576	3.477	0	3	JGAF	
CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3cc(F)c(F)cc3NC(=O)[C@@]12C	36387225	JMXBSJIUQHLVPP-VGXCQOEWSA-N	472.444	3.069	0	3	JGAF	
CC(=O)N1CCC2(CC1)C[C@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(N)=O)ccc1O2	768173	BEZWZLRCWGKIBW-QHCPKHFHSA-N	467.541	3.221	0	1	JGAF	
COc1cc(CCNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)cc(OC)c1	788554	FDKCBYDMLLZRJO-DNQXCXABSA-N	478.545	3.456	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCc4ccccc43)N(C(=O)c3cnccn3)C2)c1	2493305	FSCCSWJHIDVPBP-NMVJMZGASA-N	472.545	3.089	0	1	JGAF	
CN[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C	28005658	CTYGCVSPGNTSPX-GOTSBHOMSA-N	467.610	3.482	0	1	JGAF	
COc1cc2c(cc1OC)CN(Cc1ccc3cc(C(=O)NCCN(C)C)oc3c1OC)CC2	28878132	AGQQEUUAHFMHGL-UHFFFAOYSA-N	467.566	3.308	0	1	JGAF	
CCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc21	29055476	DGJKEVKNNOMMSR-UHFFFAOYSA-N	460.460	3.493	0	1	JGAF	
COc1cc2c(C(=O)N3CCN(c4ccccn4)CC3)cn(CC(C)C)c(=O)c2cc1OC	33834461	GCBYTTDQQWMTOO-UHFFFAOYSA-N	450.539	3.032	0	1	JGAF	
CC(=O)N[C@H]1CCN(C(=O)NC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)C1	43120312	IWQLUWIJBUWZLC-NRFANRHFSA-N	477.531	3.381	0	1	JGAF	
COc1ccc(CNC2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NCc2cccnc2)s1	45192030	RYYIRJIDQCBWBF-UHFFFAOYSA-N	486.663	3.481	0	1	JGAF	
C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O	49781460	RNRSYDQILACYBK-ZBDZJSKLSA-N	482.595	3.184	0	1	JGAF	
COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc3ncccc3c2)CC1	73163484	LWWMFNNSDONGNR-UHFFFAOYSA-N	454.596	3.124	0	1	JGAF	
Cc1c(F)cc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3F)n2n(C)c1=O	73198084	ITNOIVMPVLMCAJ-UHFFFAOYSA-N	453.424	3.380	0	1	JGAF	
CC(=O)N1CCN(c2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3ccco3)n2)CC1	82141775	XYKZIPZTNYUTND-UHFFFAOYSA-N	473.455	3.354	0	1	JGAF	
CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)N1CCN(Cc2cccnc2)CC1	95583298	SAKBTHDHNRYSSK-OREGWCPLSA-N	459.594	3.137	0	1	JGAF	
CCCNC(=O)N1CC2(CCN(CC3CC3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	95666397	OFZASKGRQMQFAA-QFIPXVFZSA-N	454.615	3.399	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C	95686997	BFTGCLOQSRGQAD-LLJLJFOGSA-N	454.571	3.046	0	1	JGAF	
CC(C)(O)c1cn([C@H]2C[C@@H]3O[C@@H](CO)CC[C@@H]3O[C@@H]2CCc2ccc(-c3cccnc3)cc2)nn1	95793491	HCJCFUOXJBVWOB-KJWQXZETSA-N	478.593	3.439	0	1	JGAF	
CCCNC(=O)[C@H]1[C@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccc1F	95864582	BGHBKQZZQFOCBO-DTGGKOQTSA-N	493.554	3.484	0	1	JGAF	
Cc1cccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5cn(C)cn5)CCCCN4[C@H]3CO)cc2)c1	95873777	QKDZBPPOMHIQFZ-USZFVNFHSA-N	480.634	3.009	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)Cc5ccccc5)C[C@@H]3N4)cc2)c1	100101561	QGOJSNBUPQWACX-GPOLMCQNSA-N	475.614	3.325	0	1	JGAF	
CCOC(=O)[C@H](CC(C)C)N1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1	103209441	XVJHIOSDTXBIKM-KRWDZBQOSA-N	453.971	3.185	0	1	JGAF	
CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@H](CO)C4)n3)cc2C)CC1	115624561	NPGWNRXTLUJRBU-IBGZPJMESA-N	461.610	3.322	0	1	JGAF	
COc1ccc(NC(=O)CN2[C@H]3CCC[C@H]2CC(NC(=O)c2cc(OC)c(OC)c(OC)c2)C3)cc1	169303030	OHGNYEANIDSCBZ-SFTDATJTSA-N	497.592	3.475	0	1	JGAF	
Cc1cc(CN2CCC(CO)CC2)ccc1C(=O)Cn1ncc(OCc2ccccc2)cc1=O	169711443	MIURNFUKCDVLID-UHFFFAOYSA-N	461.562	3.218	0	1	JGAF	
COc1cc(OC)nc(N[C@H](C)Cn2cc(NC(=O)c3ncoc3-c3cccc(C)c3)cn2)n1	201555980	GKWBHFQZXGYBAN-OAHLLOKOSA-N	463.498	3.407	0	1	JGAF	
COc1cc(OC)cc(N(CCCN2CC(O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204151434	KTQNUSVVKAQAIV-UHFFFAOYSA-N	474.565	3.252	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](CN2CCC2)CC3)c1	205021395	KMXVCBMILXVOQJ-UKILVPOCSA-N	464.635	3.493	0	1	JGAF	
Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)[C@]2(C)CCCO2)o1	207374237	VWSXKWXISJLOQM-UPVQGACJSA-N	453.495	3.057	0	1	JGAF	
C[C@H](NC(=O)c1cn[nH]c1)c1ccc(O[C@@H]2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1	261072723	AJPKRWFANLHLJL-MGPUTAFESA-N	466.517	3.276	0	1	JGAF	
Cc1nc2cc([C@@H]3CCCCN3C(=O)c3c(Cl)cccc3NS(C)(=O)=O)nn2c(O)c1C	299870273	VZXFMSHTBRUMQW-KRWDZBQOSA-N	477.974	3.444	0	1	JGAF	
CN(Cc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)S(=O)(=O)c1cccnc1	586928962	OXNFOZXVZVEMFI-UHFFFAOYSA-N	491.982	3.233	0	1	JGAF	
O=C(c1ccc2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)[nH]c2c1)N1CCN(CCO)CC1	587133958	GCUFBVWOEJZLMD-RQOWECAXSA-N	466.410	3.179	0	1	JGAF	
Cn1nc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c(I)c1C(=O)O	587179895	IPIJLEWDNCJPKK-UHFFFAOYSA-N	487.126	3.315	0	1	JGAF	
CC[C@]1(CO)CO[C@H](c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)OC1	1772571368	CMXDDFCIJUBFEQ-MEMLXQNLSA-N	479.509	3.090	0	1	JGAF	
C[C@@H](c1cc2cc(-c3cnn(C)c3)cnc2cc1F)n1nnc2ncc(-c3cnn(C)c3)nc21	1772577449	CAEJVMUOLGBSAR-ZDUSSCGKSA-N	454.473	3.319	0	1	JGAF	
C[C@]1(O)CCN(S(=O)(=O)c2cccc(F)c2)[C@@H](c2ccccc2)[C@H]1NC(=O)C1CCCC1	2356294101	OTGQSDPPUGYBES-ZDXQCDESSA-N	460.571	3.387	0	1	JGAF	
OC[C@@H]1CN(Cc2cccc(C(F)(F)F)c2)C[C@H](n2cnc3c(NCc4ccncc4)ncnc32)O1	61895555	GXOZLZWTVJHOLD-VQTJNVASSA-N	499.497	3.244	0	3	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCN1CCOCC1	770495	IPWOVAPPCKMLJX-JTHBVZDNSA-N	475.948	3.418	0	1	JGAF	
COc1ccc(Br)cc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCOCCO	4206581	JRMIMGGTEBNKJL-UYAOXDASSA-N	497.773	3.328	0	1	JGAF	
O=C(NCCCN1CCOCC1)[C@H]1CCCN(c2ncnc3c2sc2cccc(F)c23)C1	20415155	GZAAASWGWLGSMA-INIZCTEOSA-N	457.575	3.039	0	1	JGAF	
O=S(=O)(Nc1ccc(C(F)(F)F)cc1)NS(=O)(=O)Nc1ccc(C(F)(F)F)cc1	28019636	GIWONVRAERZDQC-UHFFFAOYSA-N	463.381	3.327	0	1	JGAF	
Cc1cc(COc2ccc(C(=O)N[C@@H]3CCNC[C@@H]3c3nc(S)n[nH]3)cc2)c2ccccc2n1	28903237	MOMCZJRIDPUOBK-RBBKRZOGSA-N	474.590	3.405	0	1	JGAF	
CC(C)OC(=O)[C@]1(C(=O)O)Oc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2O1	29564291	POPYUQLMDUTTBY-XZRIDHLOSA-N	463.914	3.098	0	1	JGAF	
Cn1cc(C2=C(c3nn(CCCN4CCCCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21	43014722	WGYVMHRMKCQIQL-UHFFFAOYSA-N	468.561	3.366	0	1	JGAF	
CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C(F)(F)F	53246876	SIWKCAPCEWZBPG-JOCHJYFZSA-N	460.408	3.497	0	1	JGAF	
COCC(=O)NCCCCNc1nc(NCc2ccccc2)c2cc(OC)c(OC)cc2n1	82118550	HTLHYIGFSDDGJA-UHFFFAOYSA-N	453.543	3.214	0	1	JGAF	
CC(=O)N1CCN(C(=O)c2cnc(NCCc3cccc(F)c3)nc2-c2ccc(F)cc2)CC1	82140711	NWYRUVKDINYSIH-UHFFFAOYSA-N	465.504	3.381	0	1	JGAF	
O=C(C[C@H]1C=C[C@@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95675302	UFNCHKMEJBOGRV-CYXNTTPDSA-N	477.605	3.359	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN[C@@H](C)CO3)cc1	95690726	PJDHXRQRCWLMLV-SAHWJRBASA-N	470.570	3.433	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)CC1CCCC1	95701869	YTHOKDCUFQOJKO-SPYBWZPUSA-N	454.409	3.186	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95709962	QKEPHUDXETVGHR-WXSQSTQDSA-N	490.597	3.400	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccccn1	95714197	FRNUUBVOTSLYJL-XLNZFTOWSA-N	499.633	3.190	0	1	JGAF	
Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2	95715366	PDKSEBPZHUJMLV-RLSLOFABSA-N	488.588	3.444	0	1	JGAF	
CCC(=O)N1CC2(C1)CN(C(=O)Nc1ccccc1F)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	95868640	OOLQDAXRRKQDHO-NRFANRHFSA-N	480.540	3.397	0	1	JGAF	
CC[C@@H](C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)c(OCC(=O)O)c3)CC2)cc1	115250145	NYRDJPSVJXSZOX-MRXNPFEDSA-N	482.986	3.492	0	1	JGAF	
CNC(=O)c1c(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)cnn1CCC(F)(F)F	169701660	XJUBHXVBMWASDD-UHFFFAOYSA-N	474.447	3.253	0	1	JGAF	
COc1ccc(CNc2nc(N3C[C@@H]4C[C@H]4C3)ncc2C(=O)NCc2cnc(C)cn2)cc1Cl	211328380	YTGPPIXKPISAKT-IRXDYDNUSA-N	479.972	3.235	0	1	JGAF	
COc1cc(-c2oc3cc(OC)c(OC)c(OC(C)=O)c3c(=O)c2OC)cc(OC)c1OC	238784498	RGPWYQDSXOCQNJ-UHFFFAOYSA-N	460.435	3.437	0	1	JGAF	
Nc1ncnc2c1c(-c1ccc(-c3ccc4ccccc4c3)cc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	299839869	ZTJOWVZDHGSORV-VBHAUSMQSA-N	468.513	3.112	0	1	JGAF	
N=C(O)n1cc(NC(=O)N2[C@H](C(=O)NCc3ccccc3F)C[C@H]3C[C@H]32)c2cc(O)ccc21	473165006	OXBNINGQZRTIIV-GBLZOACLSA-N	451.458	3.138	0	1	JGAF	
NS(=O)(=O)c1ccc(CCc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1	586930439	SZYVULOSUDNRDX-UHFFFAOYSA-N	490.994	3.450	0	1	JGAF	
COc1ccc(Cc2nc3cc(C(F)(F)F)c(F)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1	586956547	CVNIBROMMHVSON-UHFFFAOYSA-N	473.448	3.341	0	1	JGAF	
N=c1[nH]c2nc(-c3ccc(I)c(I)c3)nc-2c(Cl)[nH]1	587179187	RIFNBZAEAKOKJN-UHFFFAOYSA-N	497.465	3.247	0	1	JGAF	
N[C@@H](Cc1ccc(I)cc1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	587183561	DVRGYCVZSOPSBA-HNNXBMFYSA-N	486.317	3.469	0	1	JGAF	
O=C(O)Cn1cc(I)c(-c2nc3c(Br)cc(F)cc3[nH]2)n1	587185903	PWAWRZDUOUCXER-UHFFFAOYSA-N	465.020	3.017	0	1	JGAF	
O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2ccccc2OCCN2CCOCC2)N1	962695992	FDJYFQPXFCDPSV-TZIWHRDSSA-N	468.447	3.244	0	1	JGAF	
CCOP(=O)(OCC)[C@@H]1C[C@H](Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)ON1C	1772630559	DZXWVEFEOJISCG-DENIHFKCSA-N	487.493	3.439	0	1	JGAF	
CN1C(=O)S/C(=C\c2cc(O/C=C/c3cnc(=N)[nH]c3)c(O)c(F)c2Br)C1=O	1857558562	GPSBGQWAFUUFJH-OIUYUKGDSA-N	467.276	3.212	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)COC3)ccc1NC(=O)Cc1ccnc(C(F)(F)F)c1	1857581397	HANODUPZYVRIHS-UHFFFAOYSA-N	484.438	3.467	0	1	JGAF	
CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3cc(F)cc(F)c3)[C@H](O)CC[C@@H]2[C@@]1(C)CO	2356317808	TZSUBIUJQNCLNU-MCGUJUQSSA-N	482.568	3.272	0	1	JGAF	
CO[C@H]1c2c(n(O)c3c4c(ccc23)OC(C)(C)C=C4)C(C)(C)[C@@H]2C[C@@]34CCCN3C(=O)[C@@]12NC4=O	2356517520	MLDRFVIRZQYMDK-WMABAWDQSA-N	477.561	3.291	0	1	JGAF	
CO[C@@H]1C=CCCC=CC(=O)O[C@H](C(C)=C[C@H](C)C(=O)C[C@H](O)CC2CC(=O)NC(=O)C2)[C@@H](C)C1	2356646324	XQRXLBIVVWVMSW-DQYPSWIBSA-N	489.609	3.191	0	1	JGAF	
C[C@@H](C=C[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CCO	2356680983	AKZQHZDCJDFVJI-VJJJLZDRSA-N	450.660	3.129	0	1	JGAF	
CCN(CC)C(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)[C@H](CC(=O)NCCc2ccccn2)C1	61923557	ITXMTMOJAMBPAA-QFIPXVFZSA-N	492.620	3.330	0	3	JGAF	
CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2cc(Br)ccc2F)C1	4051170	LHCSHQLIWAGRCC-LRQRDZAKSA-N	474.330	3.417	0	1	JGAF	
Nc1ccc(C(C(=O)N2Cc3ncn(Cc4ccccc4)c3C[C@H]2C(=O)O)c2ccc(N)cc2)cc1	13446711	STSBKPYPLZJFRB-VWLOTQADSA-N	481.556	3.266	0	1	JGAF	
O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21	13676483	QCKJEQIYOITZDI-IBGZPJMESA-N	480.517	3.397	0	1	JGAF	
Cc1cc(F)ccc1C(=C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1nnnn1C)c1ccc(F)cc1C	26820679	MGSJIZDEFXXIQN-DCQHUWKXSA-N	484.503	3.207	0	1	JGAF	
CCCCNCCCCNC(=O)c1cc(I)c(NC(C)=O)cc1OC	28702528	IOSOQBWDLGVQSI-UHFFFAOYSA-N	461.344	3.158	0	1	JGAF	
CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]2(C)C2=CC[C@@H](C3=CC(=O)O[C@@H]3O)[C@@]21C	33834128	KKTJDDVHQFZFRJ-WKCXENTDSA-N	484.589	3.251	0	1	JGAF	
COc1ccc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)c(N[C@H](C)C(=O)O)c1	58538509	MWQRYNJQYPAIGN-MYSGNRETSA-N	465.524	3.192	0	1	JGAF	
Cc1ccc(Cn2cc(CN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)C(C)C)nn2)cc1	64448364	CEAICBNEXQLLFF-RUZDIDTESA-N	481.551	3.303	0	1	JGAF	
OC[C@]12CO[C@H]([C@@H]1OCc1ccccc1)[C@H](n1cnc3c(NCc4ccccc4)nc(Cl)nc31)O2	72180169	BYBKRTQMXPENPP-VYVQKFEUSA-N	493.951	3.336	0	1	JGAF	
CCCCCCOc1ccc(-c2nc(C(=O)NCC(=O)OCCOCCN(C)C)co2)cc1	82072242	YUXHSPOUFMQHKI-UHFFFAOYSA-N	461.559	3.152	0	1	JGAF	
COc1cc2nc(N3CCC(N4CCCCC4)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	82130264	QFXXEDZJBYLJBC-FQEVSTJZSA-N	482.629	3.182	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2ccncc2)C[C@H]1C	95689268	BIISFJSDUGYLNA-YTZAWJCFSA-N	454.571	3.046	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@H]1CN(C)C(=O)C1CCCCC1	95702004	VVPBFVZIGKKTGA-IECBHUPTSA-N	480.609	3.402	0	1	JGAF	
COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1	95899893	NPRVABSOPWFRJO-VXBXARCUSA-N	480.561	3.135	0	1	JGAF	
COc1ccc(Br)cc1[C@@H]1C2=C(O)c3ccccc3C2=Nc2c1c(=O)[nH]c(=O)n2C	104041543	NOYYASCGESVDJP-OAHLLOKOSA-N	466.291	3.394	0	1	JGAF	
O=C(O)CCCCCCCOc1ccc(NC(=O)[C@H]2C(=O)N[C@H](c3ccccc3)C2=O)cc1	169717321	JRZATXRHPZLNKC-FCHUYYIVSA-N	452.507	3.486	0	1	JGAF	
COc1ccc(NC[C@H]2C(=O)[C@@]34[C@@H](CC[C@@H]2[C@H]3O)[C@]2(C)CCC(=O)C(C)(C)[C@H]2C[C@H]4O)cc1	299833530	YMEPPTKEHNUPIS-FFXWHQDYSA-N	455.595	3.456	0	1	JGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CS(=O)(=O)C5CCCC5)[nH]c4c3)cc2)CC1	586925436	ZQDUSHCZRUUTMI-UHFFFAOYSA-N	495.649	3.420	0	1	JGAF	
CCOC(=O)[C@]1(c2csc(NC=O)n2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587376191	PACXGOFJKCVYLJ-XMSQKQJNSA-N	456.451	3.374	0	1	JGAF	
O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2ccc3c(c2)OCCO3)(C2CCNCC2)N1	962972539	JKWHOVKMJGEDQK-GAJHUEQPSA-N	464.896	3.232	0	1	JGAF	
COc1cc(NC(=O)C[C@]2(C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc(OC)c1	962976679	NUCIQZMUTTUFED-IERDGZPVSA-N	454.857	3.478	0	1	JGAF	
CN1Cc2c(C3=CCN(CC(=O)N4CC[C@H](O)C4)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21	1772624537	CABZALQAXHTXKD-SFHVURJKSA-N	461.541	3.001	0	1	JGAF	
CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)OCCNC(=O)c1cccnc1	1772637796	GMYNLVAUUVNFOJ-UHFFFAOYSA-N	462.554	3.323	0	1	JGAF	
C[C@H]1C[C@@H](c2cnc(N)c(-c3ccc(C(=O)NCc4cccc(S(C)(=O)=O)c4)cc3)n2)CCO1	1772647701	DYLIDSJONAQFIC-JXFKEZNVSA-N	480.590	3.342	0	1	JGAF	
C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@H](OC(=O)C=Cc4ccccc4)[C@@H]4[C@H](CC[C@]3(C)[C@H](O)[C@H]2[C@@H]1O)C4(C)C	2356542362	ZFZHLCYJAAZLGY-ULZJQOLXSA-N	482.617	3.382	0	1	JGAF	
CCCCCC(=O)N1C[C@]2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)C[C@@H]1C(N)=O	8694113	UOSOKQVELGPDOC-GJZUVCINSA-N	462.550	3.469	0	3	JGAF	
CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21	768220	VHMZNPKEISBFFI-JOCHJYFZSA-N	496.633	3.005	0	1	JGAF	
O=C(NCc1cccnc1)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1	2499456	ZVELTJQHKIAGKD-UHFFFAOYSA-N	460.353	3.253	0	1	JGAF	
Cc1cc(C)n2nc(C(=O)NC[C@H]3Cc4cccc(-c5ccc(S(C)(=O)=O)cc5)c4O3)cc2n1	12048946	ZXNQRAAAKQIMBS-LJQANCHMSA-N	476.558	3.150	0	1	JGAF	
CC1(C)C(=O)NC(=O)N1C[C@@H](COc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O	13471913	ZIOWEXJTMJYIOK-INIZCTEOSA-N	481.427	3.178	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ncccc4O)cc3)cc2n(CCC)c1=O	13678914	DRBWKAFKKDSUAN-UHFFFAOYSA-N	477.521	3.096	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)nc2n(CCC)c1=O	28564226	QHQXJNOXMJZDGX-UHFFFAOYSA-N	459.510	3.273	0	1	JGAF	
O=C(C1CCN(c2ccncc2)CC1)N1CC[C@@H](CNS(=O)(=O)c2ccc3ccccc3c2)C1	28955903	KQUYLEOONKODJN-FQEVSTJZSA-N	478.618	3.278	0	1	JGAF	
O=C(NCc1cccc(OCCOc2ncn[nH]2)c1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1	34996761	SKVJNFZVNCSCEW-UHFFFAOYSA-N	488.529	3.158	0	1	JGAF	
CS(=O)(=O)N1CC2(CCN(C(=O)Nc3cnc(-c4ccccc4)nc3)CC2)c2ccccc21	40972624	ALXNGTROPBEQEN-UHFFFAOYSA-N	463.563	3.489	0	1	JGAF	
CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C	49049590	UECJBHSQNPJYRI-SWUCNREESA-N	491.673	3.423	0	1	JGAF	
CCOc1cc2nnc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CCN(C)CC1	66079383	RFGZHWGKKIBYCG-UHFFFAOYSA-N	458.925	3.415	0	1	JGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C(C)C	82237012	ZYWFEEZZOQMSPM-FCHUYYIVSA-N	493.048	3.156	0	1	JGAF	
CO[C@H]1/C=C/CC/C=C/C(=O)O[C@@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/C(C)=C\[C@@H](C)[C@@H]1O	83921168	OGYMUMAKGYYNHV-GOXIUTPSSA-N	489.609	3.191	0	1	JGAF	in-vitro
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)Cc1cccnc1)[C@H](C)CO2	95687710	WJVCIRMMRHPCSM-GLDPYIMESA-N	496.608	3.005	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CC1CCOCC1)[C@@H](C)CO2	95690771	WMGIIIYIYFXVGX-YDIMBITNSA-N	475.630	3.268	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95710361	WAQQXPGJYYQJJP-PNLZDCPESA-N	472.561	3.158	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccc(F)cc1)CC31CCN(C)CC1	95796530	PDOHSESDNKZOHO-JOCHJYFZSA-N	451.542	3.479	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1	95899453	CNQYPUUXWXGXIM-BCHMZHATSA-N	450.535	3.126	0	1	JGAF	
CC(C)[C@@H](NC(=O)[C@@H]1CCC[C@@H]1O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1	96272182	BPFQMWZMSDPOCI-ZSTWQFLISA-N	451.007	3.088	0	1	JGAF	
CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ccccn4)cc3oc2=O)c1F	114928994	GETITGUMUDFBSL-UHFFFAOYSA-N	470.482	3.290	0	1	JGAF	
NCCNS(=O)(=O)CCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2	114980440	NOMNZXYQVSPGDA-HSZRJFAPSA-N	478.058	3.296	0	1	JGAF	
O=C(Nc1ccc(O[C@H]2CCCN(C(=O)C3CCOCC3)C2)cc1)N1Cc2ccncc2C1	166586361	NLJDEXZJLVKALA-QHCPKHFHSA-N	450.539	3.426	0	1	JGAF	
CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2SCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	169334771	URXQHSAYAAUXTD-QKYBYQKWSA-N	485.572	3.033	0	1	JGAF	
O=c1nc(OC[C@@H]2CCCO2)cc2n1CCc1cc(OC[C@H]3COc4ccccc4O3)ccc1-2	209710103	KDLPXVRMQPGORL-PMACEKPBSA-N	462.502	3.243	0	1	JGAF	
N#Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCO)CC1	218704151	WRWWQYDXUXWNBS-UHFFFAOYSA-N	475.450	3.328	0	1	JGAF	
Nc1ncnc(N2CCN([C@@H](CN3CCC3)c3ccc4c(c3)OCCO4)CC2)c1-c1ccc(F)cc1	219307732	QVKNONWQOKCHQT-QFIPXVFZSA-N	490.583	3.205	0	1	JGAF	
COc1cc(-c2noc([C@H](C)Nc3nccc(N4C(=O)OC[C@H]4[C@@H](C)O)n3)n2)ccc1Cl	226114815	HCGGGZYFGAZWQP-WDMOLILDSA-N	460.878	3.068	0	1	JGAF	
C/C=C(/C)C(=O)O[C@H]1C[C@]2(C)O[C@@H]2[C@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@@H](O)C[C@@](O)(C(C)C)[C@H]12	238736041	UOXMDDHNODVBCV-YAKZCTTLSA-N	450.572	3.078	0	1	JGAF	
O=C1CCC=CC[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CO1	254043429	MNHFSSIAJXUHQX-LOSJGSFVSA-N	478.589	3.025	0	1	JGAF	
C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C	255197320	AWDRATDZQPNJFN-HKYGDPNASA-N	499.714	3.397	0	1	JGAF	
O=S(=O)(NCc1nc2cc(Cl)cc(Br)c2[nH]1)c1ccc2c(c1)OCCO2	586942478	WBIRPABSYQCHFQ-UHFFFAOYSA-N	458.721	3.229	0	1	JGAF	
CN1CCN(c2ccc3nc(CCN4C(=O)COc5cc(Br)ccc54)[nH]c3c2)CC1	587002690	MKJMEDPTGHTIRY-UHFFFAOYSA-N	470.371	3.045	0	1	JGAF	
COC(=O)[C@]1(CC(=O)c2c(C)nn(C)c2C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587753581	BFMVVMYVMGXULB-WVDJIFEKSA-N	452.324	3.114	0	1	JGAF	
COC(=O)C[C@H](C)Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	587784775	JCUBYEOVUFJIPM-CYBMUJFWSA-N	474.500	3.228	0	1	JGAF	
CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(-c2c[nH]cc(Br)c2=O)c1OCC	587941426	OSRBYUCPQXOJES-UHFFFAOYSA-N	485.331	3.008	0	1	JGAF	
CC[C@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3cccc(C(=O)OC)c3s2)CC1	653807603	YMYCSUJYWFWWRV-GOSISDBHSA-N	483.623	3.453	0	1	JGAF	
COc1ccc([C@]2(c3c[nH]c(C(=O)NCCCn4ccnc4)c3)NCCc3c(C(=O)O)cccc32)cc1	963126065	VSMYBDJTKDALSK-MUUNZHRXSA-N	499.571	3.176	0	1	JGAF	
COc1cc(CN(CC(C)=O)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O	1772629223	RABOPLLVXPVVAT-IBGZPJMESA-N	480.561	3.310	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1CC(=O)Nc1ccc2nonc2c1	1857575312	WGYNTVVIISYOIH-UHFFFAOYSA-N	455.478	3.048	0	1	JGAF	
CCn1c(=O)cc(N2CCOCC2)c2cc(-n3c(-c4ccccc4)cn(CCOC)c3=O)ccc21	1857583107	CSTWTUNLOLFSII-UHFFFAOYSA-N	474.561	3.124	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@@H]2O[C@H]3[C@@H]4[C@@H](CC[C@]5(C)[C@H](c6ccoc6)OC(=O)C[C@@]45O)[C@]1(C)C(=O)[C@H]32	2356630214	GZYBZGFGYJNASN-ADTBXVENSA-N	486.561	3.223	0	1	JGAF	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@]3(O)[C@@H]4C[C@@H]5OC(=O)CC=CC5=C(C)[C@H]4CC[C@@]32C)C1	2356773790	IPKOELXELPUFEK-NZLYOAJBSA-N	486.605	3.270	0	1	JGAF	
CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCN2CCOCC2)cc1	769380	RVPORSLWRCIOEI-AHWVRZQESA-N	464.610	3.416	0	1	JGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](NCCc1ccccc1F)CC1(CCN(C(C)=O)CC1)O2	788115	KUECTOQYUYXPAB-RCZVLFRGSA-N	497.611	3.363	0	1	JGAF	
COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1	38517882	NYZLMSOMDMODPY-UHFFFAOYSA-N	452.530	3.345	0	1	JGAF	
COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccno2)cc1OC	40424110	YJHYFEBHYQUJOB-OAQYLSRUSA-N	481.549	3.167	0	1	JGAF	
Cc1c2c(n3c1CCN(C(=O)[C@H](C)N)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O	72177167	JSSUIPOIXFFFQU-NJAFHUGGSA-N	493.652	3.208	0	1	JGAF	in-vitro
COc1ccc(CCNc2nc(N3CCN(C)CC3)nc3cc(OC)c(OC)cc23)cc1OC	82127602	AFSAADLOLQXMJA-UHFFFAOYSA-N	467.570	3.071	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)Cc1ccccn1)[C@@H](C)CO2	95680309	LDJBOXMSXRGFBX-YDIMBITNSA-N	496.608	3.005	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CC1CCOCC1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95687143	RCCAWNPKHJWALP-GLDPYIMESA-N	475.630	3.268	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)c2ccncc2)C[C@H]1C	95691384	YAZRVZYRDGQLIX-YTZAWJCFSA-N	494.592	3.077	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)Cc1ccccc1	95702493	YBWXWYWEAHQIFE-RZQQEMMASA-N	462.388	3.196	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(/C=C/c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95711113	YVQHZTJPCFDKRP-PSXGJVDISA-N	486.634	3.494	0	1	JGAF	
COc1ccc(CN(C)C[C@@H]2Oc3c(NC(=O)C4CC4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95845835	VIJZDRUSUSBDTQ-RRQZXNHTSA-N	495.620	3.396	0	1	JGAF	
CCC(=O)N1CC2(C1)CN(Cc1cccc(F)c1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	95868465	HCLPQGQTVXTRKX-QFIPXVFZSA-N	451.542	3.365	0	1	JGAF	
CCCN1[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N1CCCCC1	95879660	ZMCIBYLHTKASBC-MYSJAJEPSA-N	453.558	3.041	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]1CO2	95888889	YEMFESRATMBZKM-GZGNHOFSSA-N	491.588	3.089	0	1	JGAF	
CCCc1cn(CC[C@@H]2CC[C@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@H](CO)O2)nn1	95906955	SSPNQURAWOTIHG-HVCNVCAESA-N	484.622	3.175	0	1	JGAF	
CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(CS(C)(=O)=O)c3)ccc1-2	96269649	XAGKIEPLWNBTMQ-UHFFFAOYSA-N	470.580	3.450	0	1	JGAF	
COCC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)Cc1c(F)cccc1F	117290460	SNBVCAAXNARLEZ-WKCHPHFGSA-N	471.548	3.449	0	1	JGAF	
C[C@H](C[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O	118924817	MWMOIWJQWNZGCC-VEZRRNPOSA-N	466.659	3.446	0	1	JGAF	
O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(c2ccc(F)cc2)CC1	147238792	PTBOYFVVXDOHBL-UHFFFAOYSA-N	464.516	3.480	0	1	JGAF	
O=C(CN1CCOCC1)N[C@@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1	166958816	BPXVFKVROGTJKR-HSZRJFAPSA-N	461.566	3.014	0	1	JGAF	
CN(C)C(=O)c1nn(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1	169701713	ODCMPYLMVKVVJA-UHFFFAOYSA-N	469.509	3.027	0	1	JGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@H](C)CC	299874237	BBBOAGBMCGECFL-YHYVQYDKSA-N	493.048	3.156	0	1	JGAF	
O=C1COC2(CCN(S(=O)(=O)c3ccc(-c4cccc5cnccc45)cc3)CC2)CN1C1CC1	473115910	VOYGDAVSUIUHRA-UHFFFAOYSA-N	477.586	3.446	0	1	JGAF	
CN1C(=O)[C@@]23CCC(=O)N2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4C=CC(C)(C)O1)C(C)(C)[C@@H]2C3	653784979	MFZFODXUZRRSMJ-NNSXXJBVSA-N	461.562	3.083	0	1	JGAF	
CN(Cc1ccccc1)c1cnn(C[C@@]2(C)N[C@H](C(=O)O)Cc3cccc(F)c32)c(=O)c1Cl	962904146	NQERBDYQWABRAH-MHECFPHRSA-N	470.932	3.187	0	1	JGAF	
CCOC(=O)C(C[C@@]1(C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21)C(=O)OCC	962922426	JDYXRWIJDCCPAF-SQJMNOBHSA-N	471.506	3.131	0	1	JGAF	
COc1ccccc1CC[C@]1(c2ccccc2OC)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963209013	VFPPYJLOCZUUJV-VPYPWEPUSA-N	486.572	3.061	0	1	JGAF	
CN1Cc2c(C3=CCN(CC(=O)N4CC[C@H](O)C4)CC3)[nH]c3ncc(F)c(c23)-c2cc(F)ccc21	1772657478	XOJFSJZIMLWUNB-KRWDZBQOSA-N	479.531	3.140	0	1	JGAF	
CCO[C@]12C[C@@H]3[C@H](CC[C@@H]4[C@@]5(C(=O)OC)CCC[C@]43[C@H](OC)O[C@H]5OC)[C@@H](C)C1=CC(=O)O2	2356332321	DWKJKUNLLVLOGB-YCYPBLDMSA-N	464.555	3.190	0	1	JGAF	
CC(C)(C)n1nnnc1[C@@H](c1ccnc2ccccc12)N1CCC2(CC1)C(=O)NCN2c1ccccc1	95566940	OHPNHFDPHMVPSB-XMMPIXPASA-N	496.619	3.494	0	3	JGAF	
COC(=O)C[C@H]1C(C)(C)[C@@]2(O)O[C@@]34C[C@H]2C(=O)[C@]1(C)[C@@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1	100067749	URGZBBCARSDFSL-QETITCCPSA-N	484.545	3.492	0	3	JGAF	in-vitro
Cc1cc(N2CCN(S(C)(=O)=O)C[C@H]2C)ccc1N1CCN(Cc2ccccc2)[C@H](C)C1	199272222	SEOAVRJPHWYWJX-FGZHOGPDSA-N	456.656	3.176	0	3	JGAF	
CSc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)N(C)c3ccc(F)cc3)C2)cc1	8588957	REXWHQWDLOBKEX-SFHVURJKSA-N	465.616	3.300	0	1	JGAF	
CC(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CCC2)cc1	13554317	ZNCSTEWTAPHHGW-UHFFFAOYSA-N	475.524	3.423	0	1	JGAF	
COc1cc([C@H]2Oc3c(O)cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)cc3[C@@H]2CO)ccc1O	14709110	SFNRHEPTJDJBPD-LFVRLGFBSA-N	480.425	3.206	0	1	JGAF	endogenous,in-man
CCOC(=O)c1cnn(C[C@@H](O)c2ccccc2)c1NC(=O)N1CCN(Cc2ccccc2)CC1	28702088	ZAZNACPXQYDTGI-HSZRJFAPSA-N	477.565	3.143	0	1	JGAF	
CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3CNC3CNC3)CC2)[C@H](c2ccc(Cl)cc2)C1	28959759	HCDOGUUVURWOGZ-IZZNHLLZSA-N	496.099	3.174	0	1	JGAF	
CC[C@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	34847382	XLWAZPOTNYVSEM-NWZAJKQWSA-N	481.593	3.032	0	1	JGAF	
NS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1Oc1cccc(Cl)c1	39378680	LNNRGXJXUGYMML-UHFFFAOYSA-N	458.901	3.232	0	1	JGAF	
CC(=O)O[C@@H]1OCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2c(c1)N[C@H]1C=CC=C[C@@H]1S2	40487452	ICAMPLIGNURBFB-KDZRTDLMSA-N	485.606	3.006	0	1	JGAF	
CC(C)C(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	40656188	HNNFKLFDWQCNFV-APRWCAINSA-N	462.558	3.103	0	1	JGAF	
C[C@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1	45364141	QQRCJDXNQUJDOJ-OAQYLSRUSA-N	467.577	3.270	0	1	JGAF	
CCCOCCn1c(=O)nc(NC2CCC(O)CC2)c2ncc(-c3ccc(OC)nc3)cc21	73158606	YKZVLVJAMFIQMA-UHFFFAOYSA-N	453.543	3.004	0	1	JGAF	
C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2	82181199	DKEWEHNZAMUTQM-NFBKMPQASA-N	470.658	3.495	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C	95690703	POIAECOHAGPJOS-HOOSLVGPSA-N	454.571	3.046	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C(=O)CC1CC1	95701048	CDIPOTWMFOXQGV-IECBHUPTSA-N	486.634	3.381	0	1	JGAF	
CCOC(=O)c1cccc2c3ccn(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c(O)c-3nc12	100729515	TTWAGSDDWDWMRS-INIZCTEOSA-N	465.428	3.296	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3C[C@](c4ccc(F)cc4)(CO3)[C@H]2CCCCOCC(=O)O)cc1	100757267	HUAQBDNZOICOJK-OPBMBUAESA-N	491.581	3.409	0	1	JGAF	
CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H](C1)N2c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1	101677701	BJEUXFJYQJIXBY-ROUUACIJSA-N	474.583	3.047	0	1	JGAF	
CNc1nc(NCCCN(C)C)c2sc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2n1	103263126	CRAZNBUFJGPZLF-UHFFFAOYSA-N	454.600	3.236	0	1	JGAF	
O[C@](CN1CCC(n2cc(-c3ccccc3)nn2)CC1)(Cn1cncn1)c1ccc(F)cc1F	169353836	DTVICEFKXWVEMX-XMMPIXPASA-N	465.508	3.040	0	1	JGAF	
CCC[C@]1(C(=O)OCC)N[C@@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	169363134	QPLCUYBZYCANQF-CQAGSAPUSA-N	464.518	3.147	0	1	JGAF	
COCCNc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12	261191044	ZDKJQHUUQXEHKB-UHFFFAOYSA-N	490.608	3.206	0	1	JGAF	
C[C@@H]1CCCC[C@H]1NC(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1cccc([N+](=O)[O-])c1	299888060	ZVHWRVHEKMGDRH-WRWLIDTKSA-N	466.542	3.062	0	1	JGAF	
COc1ncc(-c2cc3c(s2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3=O)cn1	473084576	RWBHRWOWSGMNEC-JCQPUDPBSA-N	498.515	3.016	0	1	JGAF	
CCNC(=O)c1ccc(-c2ccc(Cc3nc4ccc(S(N)(=O)=O)cc4[nH]3)cc2)cc1F	587147444	NKEQBCDOBXEBTJ-UHFFFAOYSA-N	452.511	3.357	0	1	JGAF	
C[C@H]1CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6C(=O)CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]12C(=O)N4	653857032	QHKDAOMEFDLNBK-VXSVNRBSSA-N	463.578	3.019	0	1	JGAF	
CCOC(=O)[C@@H](C(C)=O)[C@@]1(c2ccccc2NC(C)=O)NCCc2cnc3c(OC)cccc3c21	963049985	XOJAOIYSXSNFPG-YIXXDRMTSA-N	475.545	3.359	0	1	JGAF	
CCOC(=O)C(=O)[C@@H]1CCC[C@@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1	963452881	ZYCMWPNWYYIIOH-NJVGLYJLSA-N	474.513	3.447	0	1	JGAF	
COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)S/C(=C\c3nc4ccccc4n3C)C1=O)CC2	1772592444	RXYMGQLCLNNGOB-MTJSOVHGSA-N	492.557	3.212	0	1	JGAF	
CN1CCCN2CCCCN(CCCN(C)[C@H](Cc3ccccc3)C2=O)C(=O)[C@H]1Cc1ccccc1	2356508571	IYQSDWNYZAHFOV-VSGBNLITSA-N	490.692	3.317	0	1	JGAF	
CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=C[C@H](C)[C@H](O)[C@H](C)CC=C[C@@H]3[C@@H]1O	2356605523	JQLNBKBPJIXYBO-TWJFGJLOSA-N	465.590	3.102	0	1	JGAF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@@]43CO)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1	2356653308	ARJYDXCDFCJGCS-XZOYFZSUSA-N	482.595	3.041	0	1	JGAF	
O=C(O)C[C@H]1CCN(C(=O)NC2CCCCC2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	2356661630	JVNLCFZTXCDOOR-CZYKHXBRSA-N	484.641	3.113	0	1	JGAF	
CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NCc2cccs2)C(=O)N1Cc1ccc(F)cc1	61921722	WRBGSYBFOKMWAS-LJQANCHMSA-N	485.581	3.075	0	3	JGAF	
COc1cc2c(cc1OC)CN(Cc1cc(OC)c3oc(C(=O)NCCN(C)C)cc3c1)CC2	28878126	MQFUCXYSJDBVFK-UHFFFAOYSA-N	467.566	3.308	0	1	JGAF	
O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Cl)cc1	29133767	TXKIESIEWNDVGJ-XGTKUTNFSA-N	480.992	3.408	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2C(=O)N2CCc4cc(Cl)ccc4[C@H]32)cc(OC)c1OC	34799829	XKMZDPUECWRNRR-NNMXDRDESA-N	498.963	3.438	0	1	JGAF	
CC[C@@H](COC)Nc1nc(N2CC[C@H](NC(=O)c3ccoc3)C2)nc2cc(OC)c(OC)cc12	82119105	ICBGYGRGFQTTBV-IRXDYDNUSA-N	469.542	3.086	0	1	JGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@@H](C)CC	82165539	RQBQFZZDHQNQMG-KWOQKUFVSA-N	486.657	3.120	0	1	JGAF	
CCOC(=O)C1=C/C(=C\C[n+]2cc[nH]c2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)C2CCCC2)O3)O1	85595014	FORUYMPERXZWFE-IFGJNRDLSA-O	481.569	3.479	0	1	JGAF	biogenic,in-vitro
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)Cc1cccnc1)C[C@H](C)[C@H](OC)CN(C)C2=O	95680673	UBVQFSNAGHQSRL-AXHZCLLHSA-N	496.608	3.005	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2cc(Br)ccc2S1(=O)=O	95699820	DHCSUEOQHZSWEU-LLGFUMIMSA-N	497.455	3.350	0	1	JGAF	
CC(=O)N(C)C[C@@H]1Oc2cc(/C=C/c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95728689	QNVRAWFFTMOXEL-BGZDCXJBSA-N	472.607	3.104	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@H]1CO2	95892949	YBRLGVDHYMUGPQ-ZUAOHOGDSA-N	494.592	3.476	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCCc1ccccc1	95901152	KUKNCGQWKNNNLJ-RESCMLIYSA-N	493.604	3.494	0	1	JGAF	
O=C(Nc1cccc(F)c1)N[C@@H]1CC[C@H](CCn2cc(Cc3ccccc3)nn2)O[C@@H]1CO	95906367	AQPUZBJJAOCEFA-DNVJHFABSA-N	453.518	3.128	0	1	JGAF	
COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCC(N(C)C)CC1	96913692	FTFHWXBKWLAUKB-UHFFFAOYSA-N	452.534	3.459	0	1	JGAF	
CC1(C)C(=O)N([C@@H]2[C@H]3CC4C[C@@H]2C[C@@](C(N)=O)(C4)C3)C[C@@H]1COc1ccc(-n2ccnc2)cc1	101065239	AVSHDHHSWZFVQY-RPLPWSMOSA-N	462.594	3.416	0	1	JGAF	
COc1ccc(CN2CCN(CCCOc3ccc4c(O)c5nnnc-5oc4c3C)CC2)cc1	101247848	LQMWUMCRNDISHZ-UHFFFAOYSA-N	463.538	3.332	0	1	JGAF	
CCc1cc(-c2noc(-c3ccnc(CCC(C)C)c3)n2)cc(C)c1OC[C@H](O)CNC(=O)CO	103244044	PFJWQQDDQKRIRR-JOCHJYFZSA-N	482.581	3.106	0	1	JGAF	
COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCCN1CCN(C)CC1	104199988	ZHZIKSKWMQJXTH-LADGPHEKSA-N	471.001	3.194	0	1	JGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N1C[C@@H](C(F)(F)F)OC1=O	113412220	UZOAYOOSFZPFTB-ZDUSSCGKSA-N	488.405	3.128	0	1	JGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4cccc(OC(F)(F)F)c4)nc23)N1	144691819	BTJAIBYSVLJCME-NSIKDUERSA-N	459.388	3.126	0	1	JGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4ncc(C(F)(F)F)cc4Cl)nc23)N1	145509887	RCPTZYLAIZBHNY-BASWHVEKSA-N	478.822	3.295	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1)[C@@H]1C[C@H]31	169303200	JSIVHPBZAGHHLQ-MGNVCTHBSA-N	474.527	3.056	0	1	JGAF	
C[Si](C)(C)CCOC(=O)[C@H]1[C@@H](NC(=O)NCc2cccnc2)[C@H]2C(=O)C[C@H]1c1ccc(O)cc12	299810349	SWQYQYHXHSBQDH-IZBOUPIGSA-N	481.625	3.306	0	1	JGAF	
O=C(C[C@@H]1CCCN1C(=O)OCc1cnc2ccccc2c1)NC[C@@H]1CC(Br)=NO1	299832667	KCOMQNLYUMYNML-IRXDYDNUSA-N	475.343	3.339	0	1	JGAF	
O=C(/C=C/CN1CCOCC1)N[C@H]1CCCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)C1	621477468	MDSXQFPAUQBIKF-ZFDYTMOGSA-N	457.958	3.209	0	1	JGAF	
C[C@H](NC(=O)c1n[nH]c2cc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)ccc12)C(N)=O	653796653	PIOJUFVVWFGFPN-QMMMGPOBSA-N	453.808	3.091	0	1	JGAF	
COC(=O)C[C@H]1C(=O)N(Cc2cccs2)C=C[C@@]12NCCc1cnc3c(OC)cccc3c12	963056740	MAUTVHKHTQKRTF-UQBPGWFLSA-N	463.559	3.381	0	1	JGAF	
O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2N1C(=O)c1ccccc1[C@@]21NCCc2ccc(O)cc21	963354684	YEGMJFAYIWUARS-AGJHTDJMSA-N	465.509	3.469	0	1	JGAF	
O=S(=O)(NCCCN=c1nc(-n2ccc3cccnc32)cc[nH]1)c1cccc(C(F)(F)F)c1	1911583036	LCMBYUOBPFFCDE-UHFFFAOYSA-N	476.484	3.037	0	1	JGAF	
COC[C@@H]1OC[C@]2(C)[C@H](CC[C@]3(C)[C@H](CC(=O)NCc4ccc5c(c4)OCO5)[C@H](O)CC[C@@H]32)O1	2356315401	WLXVDCQGINSGTE-FTHDEOAPSA-N	475.582	3.003	0	1	JGAF	
COc1ccccc1N1CCN(C[C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccc(N(C)C)cc2)CC1	2356318331	HBGRDIRAVQKITK-BFLUCZKCSA-N	491.680	3.024	0	1	JGAF	
C[C@H](C(=O)NCc1cccs1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@H](C)[C@@H]2[C@H]1O	2356320992	FATIOIGKGMXGLD-ANQVOQJFSA-N	470.639	3.412	0	1	JGAF	
COC[C@@H]1[C@@H]2Oc3c(c(OC)c4ccc(=O)oc4c3OC)[C@H]2[C@H]1c1cc2c(cc1OC)OCO2	2356443628	RLJAWBOFZBTOPL-SZXNYHEWSA-N	468.458	3.452	0	1	JGAF	
CC(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]2Cc3c(cc(-c4cccnc4)oc3=O)O[C@]12C	2356799197	UCUFMEMASFFHAG-DXSPHOGNSA-N	483.561	3.123	0	1	JGAF	
Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)noc2C)cc1	4077554	HEYGOVSACZDWIH-UHFFFAOYSA-N	457.508	3.205	0	3	JGAF	
COc1cc2c(c(OC)c1OC)-c1cc3c(cc1[C@@H](OC(C)=O)[C@H]1COC(=O)[C@@H]1C2)OCO3	1532038	XJTXBUKLGQCZHC-VWKPWSFCSA-N	456.447	3.058	0	1	JGAF	
CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC	4039433	GEOGPOBCOVGJKX-ISKFKSNPSA-N	498.624	3.328	0	1	JGAF	
CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC	4380578	PNEMPZOADKXBQF-CJOZULMCSA-N	484.593	3.027	0	1	JGAF	
CCOC(=O)N1CCN(C(=O)c2cccc(N3C(=O)N[C@H]4C[C@]3(C)Oc3ccccc34)c2)CC1	15936814	WUAQTVNQHXZCDU-CPJSRVTESA-N	464.522	3.371	0	1	JGAF	
O=C(c1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)Cc2ccccc2)c1=O	25230959	MAHAVIJLEBBRDG-QUCCMNQESA-N	481.549	3.189	0	1	JGAF	biogenic
COc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)cc(OC)c1	25966622	RZSDHOFWYJGFST-BDYUSTAISA-N	487.600	3.470	0	1	JGAF	
C[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-c3cccnc3)nccc12	28827041	SRBILTJOWAUJHB-KRWDZBQOSA-N	461.547	3.160	0	1	JGAF	
COCc1cc2cc3c(cc2c2c(C(=O)OC)c(C(=O)OC)c(C(=O)OC(C)(C)C)n12)OCO3	36381618	CVAOEQIRVPSVMA-UHFFFAOYSA-N	471.462	3.496	0	1	JGAF	
CS(=O)(=O)c1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)nc2)cc1	45354701	BAOXWBPNLHJZLS-UHFFFAOYSA-N	452.463	3.353	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CCC(F)(F)F)CC[C@@H](NC2CCOCC2)C1	66136423	RHXJHFZPBBDXCE-GHDARCQNSA-N	459.553	3.104	0	1	JGAF	
CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NCc1ccco1	82084103	ZVYSPIBUURZESB-QGZVFWFLSA-N	493.010	3.298	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1	82198634	DVKVJGKTWFOAHG-MALNDZBISA-N	492.657	3.336	0	1	JGAF	
CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCCC1)CC3	82200930	NFUHPIUMNRPSSM-MRXNPFEDSA-N	479.581	3.222	0	1	JGAF	
C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O)CC(C)(C)C	82237072	APVLBFBCDOCRCA-DYESRHJHSA-N	493.048	3.014	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95680756	KKAXHYMOJUFQJE-SRGWNRLKSA-N	485.556	3.431	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)c1cccnc1	95729670	YLSYGUYZVMKXCN-KHCICDEESA-N	478.593	3.426	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95730591	UDSHYHUEGCAODY-SPEDKVCISA-N	479.643	3.074	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)CC1CCOCC1	95731592	IPGCYDACBMVSLM-XHNVNVPESA-N	485.600	3.466	0	1	JGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Cl)cc2)O1)NCCc1ccccc1	95887194	CXJRMLHIKXWLHJ-VPBXCIAMSA-N	473.013	3.198	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NC3CCC3)CC[C@@H]21	95888128	AETYEVHWGDWMER-RRPUWOKSSA-N	484.597	3.190	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCC1CC1	95899880	HAIWIOZAFYTMPU-AYEZKCMBSA-N	469.513	3.380	0	1	JGAF	
COC(=O)C[C@H](NC(=S)Nc1ccccc1)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1	98084074	DKQNCQVXINADCV-QZUCXDRTSA-N	486.590	3.367	0	1	JGAF	
COc1cccc2cc(C(=O)[C@H]3C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(Cl)c3)oc12	100283098	WULPJIRUFNYGBL-VXKWHMMOSA-N	496.947	3.379	0	1	JGAF	
C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccc(C(F)(F)F)cn3)n[nH]c2C1(C)C	114180851	CBMAFLBFPQYBHD-ZFWWWQNUSA-N	491.518	3.415	0	1	JGAF	
COc1cc2c(Nc3ccc(N4CCN(C)CC4)cc3)ncnc2cc1O[C@H]1CO[C@@H]2[C@@H](F)CO[C@H]12	117122296	URCDTLIXDIHXQP-JNSABCDYSA-N	495.555	3.017	0	1	JGAF	
Cc1nn(C)cc1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl	117334996	HCTLYQUKCDMZSK-UHFFFAOYSA-N	481.409	3.308	0	1	JGAF	
O=C1CCCC/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2CO1	169355394	NAZPLKTUINMPSO-RIBPGIOSSA-N	456.583	3.068	0	1	JGAF	
Cc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3N3CC[C@H](N)CC(F)(F)C3)c(N)s2)c1	169699344	ONQRCCQTRXWVFT-LBPRGKRZSA-N	479.532	3.388	0	1	JGAF	
O=C(CN1CCN(c2nn3cnnc3c3ccccc23)CC1)Nc1cccc(C(F)(F)F)c1	215913623	QJBZABWYJQXVCA-UHFFFAOYSA-N	455.444	3.057	0	1	JGAF	
CC[C@@H](O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3cnnc4ccc(C(F)(F)F)cc34)C2)CC1	261181430	WEIZWVDGZXWSCA-DAESXHAQSA-N	465.520	3.191	0	1	JGAF	
COc1ccc(Cc2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1	586957244	TXEBBJFHVYFVRE-UHFFFAOYSA-N	491.569	3.414	0	1	JGAF	
O=S(=O)(c1cc(Br)cc(-c2nc3cc(F)c(F)cc3[nH]2)c1F)N1CCOCC1	587139851	QAHRICPKWSXGBZ-UHFFFAOYSA-N	476.274	3.431	0	1	JGAF	
C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CN4CC(F)F)n2)C1	653678254	JTYQARQXQCBQNI-OKHZJLECSA-N	499.488	3.189	0	1	JGAF	
CC(=O)[C@H](CN1C(=O)c2ccccc2C1=O)[C@@]1(C)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962663760	JLPWLZXMPDVSDO-XDAJTCOGSA-N	485.540	3.050	0	1	JGAF	
CCOC(=O)C(=O)C[C@@]1(c2ccccc2Br)NC[C@@H]2CC(=O)N(C)c3cccc1c32	963017548	BULIAGXCJIIWGT-PSLXWICFSA-N	471.351	3.268	0	1	JGAF	
C[C@@H]1Cc2c(sc(NC(=O)CCN[C@H]3C[C@@H]4CNC[C@@H]4C3)c2-c2nc3cnccc3s2)CN1	1857611512	MUWNXIWQFQYJBC-WCVJEAGWSA-N	482.679	3.370	0	1	JGAF	
O=C([C@H]1C[C@H](O)CN1c1ccc(Cl)cc1)N1C[C@H]2COC[C@@H](C1)N2Cc1ccc(Cl)cc1	1911585550	DONGAXKBPGSGCS-GSPCLOLRSA-N	476.404	3.045	0	1	JGAF	
CC[C@H](C[C@@H](CC=C[C@H](O)c1ccc(O)cc1)S(=O)(=O)O)c1ccc(OCNC(=N)N)cc1	2356843435	NLNUWTBGFAYOMJ-HVETUWLQSA-N	477.583	3.032	0	1	JGAF	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C)C(=O)NCc1ccccc1Cl	9503219	NSOUNFYRNPUHHX-FQEVSTJZSA-N	478.014	3.213	0	3	JGAF	
Cc1c(C(=O)NCc2ccc(F)cc2)sc2ncn(CC(=O)N3CCCC[C@@H]3C)c(=O)c12	2922537	VRZVDROVOJZHAI-AWEZNQCLSA-N	456.543	3.237	0	1	JGAF	
Cc1ccc2oc(=O)n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c2c1	26500009	SSVDRIUIQGHMLI-UHFFFAOYSA-N	469.563	3.165	0	1	JGAF	
O=C1N=C(O)C[C@@]12c1ccccc1S(=O)(=O)N2Cc1ccc(Br)cc1Cl	27524133	VQILPILOLUCFJQ-QGZVFWFLSA-N	455.717	3.389	0	1	JGAF	
COc1c(N2C[C@@H]3CCCN(C)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12	28393371	VFRFLHZIVFPKAP-VBKZILBWSA-N	467.497	3.073	0	1	JGAF	
C[C@H](Cc1ccc2[nH]c(C(=O)NCc3nccs3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1	28823775	OGINPBJQJGLWLK-CMJOXMDJSA-N	480.590	3.007	0	1	JGAF	
CN(C)CCOc1cccc(-c2cnc(N)c(-c3nc4cc(S(C)(=O)=O)ccc4[nH]3)c2)c1	45187563	IMZFAAHCHWFVDQ-UHFFFAOYSA-N	451.552	3.218	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)Cc2ccccc2OC)C1	82198857	VGOWFXZUKADICA-GOTSBHOMSA-N	498.620	3.400	0	1	JGAF	
Cc1cccc(N2CNC(=O)C23CCN(C[C@H](C)NC(=O)c2ccc(Br)cc2)CC3)c1	95584605	MCDNCMGVHBZICR-SFHVURJKSA-N	485.426	3.304	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)C(=O)C1CC1	95711800	AZLWLQUETWBTJM-QZMQVMSPSA-N	490.597	3.130	0	1	JGAF	
O=C(NC1CCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2C(=O)c1ccccc1	95881618	MOGZBFKOCSCLHD-BPHNFWMXSA-N	487.600	3.278	0	1	JGAF	
Cc1cccc(-c2sc(C)nc2C(=O)N2CC[C@@H]2CNC(=O)c2c(N)nc3sccn23)c1	96282661	UZUQXKOMVONDDL-OAHLLOKOSA-N	466.592	3.363	0	1	JGAF	
O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(CN2CCCC2)CC1	221278998	JOQWFMPUAUCYPW-UHFFFAOYSA-N	494.617	3.099	0	1	JGAF	
CO[C@@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/C(C)=C\[C@H](C)[C@H]1O	238763695	OGYMUMAKGYYNHV-HADROOIBSA-N	489.609	3.191	0	1	JGAF	
COc1ccc(-c2cc(=O)c3c(OC(C)=O)c(OC)c(OC(C)=O)cc3o2)cc1OC(C)=O	238777163	FCWXYJKUYLVWHN-UHFFFAOYSA-N	456.403	3.253	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC	299879113	KGFFMXSFBIXSDB-ZOZDAHEQSA-N	499.608	3.393	0	1	JGAF	
CN(CCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N1CCC1)CC2)S(=O)(=O)c1cnn(C)c1	473145557	WYFZRBZOSBRJCK-SXOMAYOGSA-N	494.661	3.466	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(Br)nc3[nH]2)C(C)C)cc1	586933041	LUZPZTGQOCCMEP-KRWDZBQOSA-N	480.388	3.032	0	1	JGAF	
CCOC(=O)c1ccc2nc([C@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)[nH]c2c1	586933722	WTTQGMGIEDOCQZ-OAQYLSRUSA-N	472.567	3.051	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c2c1	587155295	DIKFHFYRQNRNGW-UHFFFAOYSA-N	474.539	3.420	0	1	JGAF	
CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	587194323	PXYAUOFAJVETRC-CYBMUJFWSA-N	450.483	3.374	0	1	JGAF	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1	587231583	YTBUVLBKBZVNFK-MSOLQXFVSA-N	486.594	3.409	0	1	JGAF	
COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)N1CCOCC1	587766919	OWUMESDGYLZUHT-PSLXWICFSA-N	493.373	3.458	0	1	JGAF	
COCCn1c(=O)c(-c2ccc(-n3cccc(C)c3=O)cc2Cl)cc2cnc(NC3COC3)nc21	653858633	MXFNRZNGPALJHJ-UHFFFAOYSA-N	493.951	3.028	0	1	JGAF	
CCOC(=O)[C@]1(c2ccc(OC)c(F)c2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21	962637457	LYACBPDGTZPPLP-OXJNMPFZSA-N	457.376	3.139	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC(O)C2)c(-c2n[nH]cc2F)c1	1772574385	DWFJWJZLOYQTOJ-UHFFFAOYSA-N	453.808	3.212	0	1	JGAF	
CN(CCO)C(=O)CN1C[C@H]2CC(c3[nH]c4nccc5c4c3CN(C)c3ccc(F)cc3-5)=C[C@H]2C1	1772585773	SVYDBQFFMPFGQU-ZWKOTPCHSA-N	475.568	3.105	0	1	JGAF	
CC1(C)O[C@@H](C(=O)Nc2nc3ccccc3s2)[C@H](C(=O)N2CCN(c3ccccc3)CC2)O1	1772593336	DFSMBPNQUAVUBS-WOJBJXKFSA-N	466.563	3.104	0	1	JGAF	
O=C(NCCO)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2cccc(O)c2)n1	1772626200	QRGGSEOXQBSHAR-UHFFFAOYSA-N	495.898	3.407	0	1	JGAF	
COc1ncc(-c2ccc3ncc(C)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	1857651404	XUEJBBRTXBMNEU-UHFFFAOYSA-N	458.446	3.153	0	1	JGAF	
C[C@H](C(=O)NC1CCCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@H](C)[C@@H]2[C@@H]1O	2356317529	ZECGYQXSFQLJRC-QILRAZGLSA-N	456.631	3.483	0	1	JGAF	
C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@@H]4[C@H](CC[C@]3(C)[C@H](O)[C@@H]2[C@H]1O)C(C)(C)[C@@H]4OC(=O)C=Cc1ccccc1	2356711490	AJMBKJHYKRJOBP-ZTSRDDKSSA-N	482.617	3.382	0	1	JGAF	
O=C(CN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)N3CCCC3)cc21)NCc1ccc(F)cc1	8610735	LYBUDTFOODZCFZ-QFIPXVFZSA-N	464.541	3.084	0	1	JGAF	
COC(=O)[C@H](N)Cc1cn(CCOc2ccc(/C=C3\SC(=O)NC3=O)cc2)c2ccccc12	29393279	ISTTWSMJSBCJEN-GFIJVFARSA-N	465.531	3.087	0	1	JGAF	
COc1cc(-c2nc(NCC3CCCCC3)ncc2C(=O)NCCNC(C)=O)cc(OC)c1OC	82144642	NFKUNYBWHJDQQC-UHFFFAOYSA-N	485.585	3.028	0	1	JGAF	
O=c1c(O)c(-c2ccc(O)c(Cc3cccc(O)c3)c2)oc2cc(O)cc(O[C@@H](CO)CCCO)c12	85569412	HYPJBDYXCOLGQE-HXUWFJFHSA-N	494.496	3.385	0	1	JGAF	biogenic,in-vitro
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C	95686995	BFTGCLOQSRGQAD-HOOSLVGPSA-N	454.571	3.046	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)C1CC1	95701274	VAGLVMHLEMCJEA-YZZKKUAISA-N	476.639	3.281	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O	95702066	IINQSCAGDTZQOV-RNHFSVANSA-N	496.633	3.044	0	1	JGAF	
CC(=O)N(C)C[C@@H]1Oc2cc(/C=C/c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95728684	QNVRAWFFTMOXEL-OXWLWWDISA-N	472.607	3.104	0	1	JGAF	
Cn1c2c(c3ccc(-n4ccc(OCc5ccc(C(F)(F)F)nc5)cc4=O)nc31)CNCC2	168666883	UQXPCNCHNUULHN-UHFFFAOYSA-N	455.440	3.363	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1)[C@@H]1C=C[C@H]31	169358901	BAGRNOLJNGNKJI-ISGSKPSGSA-N	451.998	3.461	0	1	JGAF	
O=C(NC[C@H]1CN(c2ccc(S(=O)(=O)N3CCC3)c(Cl)c2)C(=O)O1)c1ccc(Cl)s1	169685119	WFFCLUIVKGMBMX-LBPRGKRZSA-N	490.390	3.205	0	1	JGAF	
COC(=O)c1cc(-c2cnn(C)c2)c2ccc(CN3CCO[C@H](C(F)(F)F)C3)c(F)c2n1	221623937	PDVVFJANSCEBDP-KRWDZBQOSA-N	452.408	3.324	0	1	JGAF	
O=C1C(=O)N(C[C@H](CO)NCCNc2ccnc3cc(Cl)ccc23)c2ccc(Cl)cc21	299835827	XWHQDIZDODMYSF-OAHLLOKOSA-N	459.333	3.134	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)c(OC)c1OC	299881026	NGCKRNPGMARIMB-TWWGPRNNSA-N	454.523	3.224	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)c(OC)c1	299882409	PRLGDOUVYWFCBU-VCOUNFBDSA-N	471.941	3.234	0	1	JGAF	
COc1cc([C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)ccc1Oc1nnnn1-c1ccccc1	962916159	CCCWUJWZKZCVRN-SIKLNZKXSA-N	461.453	3.291	0	1	JGAF	
COc1ncc(N2CCc3ncnc(Nc4cccc(C(=O)NC5CCOCC5)c4)c3C2)cc1C	1857579412	XRSJOEAILRNBRZ-UHFFFAOYSA-N	474.565	3.404	0	1	JGAF	
COc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)cc(S(C)(=O)=O)c1O	1857588717	XSNDBCXTZMGFDN-UHFFFAOYSA-N	470.750	3.021	0	1	JGAF	
CCCSc1nc(Sc2nnnn2-c2ccccc2)c2ncc(=O)n(Cc3ccco3)c2n1	1857647915	UBXYFPSDFPDNPA-UHFFFAOYSA-N	478.563	3.457	0	1	JGAF	
CC(=O)N1CCC(Nc2ccc(-c3n[nH]c4c3CN(S(=O)(=O)c3cccs3)CC4)cc2)CC1	1857751887	HJQKWOXORZNNPI-UHFFFAOYSA-N	485.635	3.308	0	1	JGAF	
COC(=O)c1nnn(Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c1C(=O)OC	1857761371	ICMGQFCKNXPQKT-UHFFFAOYSA-N	451.870	3.406	0	1	JGAF	
C[C@@H](CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)C(=O)O	2356520213	FBWIHYMJXKTMIF-OHFIAJSMSA-N	466.659	3.446	0	1	JGAF	
C[C@@H](CO)CC=C[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356635283	VETOFLYTLILVJD-VXVRXKIGSA-N	450.660	3.274	0	1	JGAF	
CO[C@@H]1C=CCCC=CC(=O)O[C@H](C(C)=C[C@H](C)C(=O)C[C@@H](O)CC2CC(=O)NC(=O)C2)[C@@H](C)C1	2356646325	XQRXLBIVVWVMSW-JIUJUBQLSA-N	489.609	3.191	0	1	JGAF	
CCNCCOc1cc([C@@H]2C[C@@H](O)C[C@@H](CCc3ccc(O)c(OC)c3)O2)cc(OC)c1O	2356769454	FTURYSMWOFDXKT-ZVDOUQERSA-N	461.555	3.317	0	1	JGAF	
Cc1noc(C)c1COc1ccc(C(=O)N[C@H]2CN(Cc3ccc4c(c3)OCO4)CCC[C@H]2O)cc1	2356861940	UVJRHDFQCCIPLV-BJKOFHAPSA-N	493.560	3.354	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1N	788926	BMYQULYCFOFFMM-ILBGXUMGSA-N	473.573	3.323	0	1	JGAF	
NCc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)Cc3ccc(-c4ccccc4)cc3)C2=O)c1	13588675	SPUMOMONDFBSFE-AREMUKBSSA-N	484.600	3.491	0	1	JGAF	
CCOC(=O)C(=O)[C@@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1	13833729	RFLQJGASGWLMCH-YADHBBJMSA-N	466.578	3.376	0	1	JGAF	
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCO)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2	14966418	BZQDCQHUEYPQIB-DEOSSOPVSA-N	469.492	3.172	0	1	JGAF	
CCOC(=O)CC1CCN(C[C@@H]2CN(c3ccc(C(=N)NC(=O)c4ccccc4)cc3)C(=O)O2)CC1	26476789	BFXJFYKPCHAMBM-HSZRJFAPSA-N	492.576	3.432	0	1	JGAF	
COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccco4)CC3)[C@@H]1CO2	26730711	KSQAWHREGPMSBF-FJEUJEQTSA-N	453.539	3.129	0	1	JGAF	
COc1ccc([C@@H]2[C@H](C)C(=O)C[C@H](c3ccc(OC)cc3)N2C(=O)CN2CCOCC2)cc1	28712957	YYZZJLCNMMKIOC-BYPCIHSKSA-N	452.551	3.256	0	1	JGAF	
Cc1ccc(N2C(=O)c3ccccc3[C@@H](C(=O)NCCCN(C)C)[C@@H]2c2ccc(CO)cc2)nc1	36376164	WIRJRRPGDKKOKL-FTJBHMTQSA-N	472.589	3.436	0	1	JGAF	
COc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Oc2ccc(Cl)cc2)CC1	40410786	AJINXZNAEJACDH-HXUWFJFHSA-N	496.995	3.449	0	1	JGAF	
O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)c1ccc(C(F)(F)F)cc1	43527427	FDQMFYWZROBTHT-FUPPJEDESA-N	487.570	3.363	0	1	JGAF	biogenic
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CCC(=O)NC1	45245004	SEFLYBDZBZOYDE-XFAFFCHDSA-N	487.591	3.066	0	1	JGAF	
OCCOCCOc1ccc(-c2nnc(-c3ccc(I)cc3)o2)cc1	45354356	DERVKQJJZOBNPM-UHFFFAOYSA-N	452.248	3.396	0	1	JGAF	
CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)N4CCOCC4)cc3)sc12	53276538	VOHBXKQITRPFQM-UHFFFAOYSA-N	482.562	3.402	0	1	JGAF	
COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)NCC(C)C)C2)C2CC2)c2ccccc21	60292697	FMABHJCUGJUNBE-LEWJYISDSA-N	468.642	3.167	0	1	JGAF	
CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCNC(C)=O)nc2-c2cc(OC)c(OC)c(OC)c2)C1	82143923	LPJNXPQMNAPKRH-AEFFLSMTSA-N	499.612	3.368	0	1	JGAF	
COCCNc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2cc(OC)c(OC)c(OC)c2)n1	82144477	DYOZOSTXXDKDBJ-IYBDPMFKSA-N	458.559	3.346	0	1	JGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C(C)C	82236154	MATYRKVTQODJJN-VWNXMTODSA-N	486.657	3.201	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(C)=O)[C@H](C)CO3)cc1	95687958	WHGLPGVSURLXNM-QJMRKGMQSA-N	497.592	3.300	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)c2cccnc2)C[C@H]1C	95693854	DILHJWACXDWAEF-YTZAWJCFSA-N	494.592	3.077	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CC2CC2)Oc2cc(-c3ccccc3)ccc2S1(=O)=O	95701045	CDIPOTWMFOXQGV-YDIMBITNSA-N	486.634	3.381	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)Cc1ccccn1	95702546	STKDUOMSTIPICD-FHAGJXEFSA-N	488.588	3.065	0	1	JGAF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1	95899558	IIKGLJNRUWVACF-YKNOVDGGSA-N	480.561	3.135	0	1	JGAF	
COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCn3cc(-c4ccc(F)cc4)nn3)O[C@@H]2CO)cc1	95907550	VXZHVQNSNQLLRT-MQSCRBSSSA-N	469.517	3.213	0	1	JGAF	
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(N)=O)nc4)cc23)c1F	113516440	MDXNEBIYENBMPA-UHFFFAOYSA-N	499.499	3.385	0	1	JGAF	
CC1(C)c2cc(N3CCOCC3)c(C#CCN3CCOCC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21	114801336	BDWLRXDYKUVYGV-UHFFFAOYSA-N	494.595	3.430	0	1	JGAF	
C#CCCCn1c(Sc2cccc(OCCCCCC(=O)NO)c2)nc2c(N)ncnc21	149728301	MQGPJJLMMOYTRS-UHFFFAOYSA-N	454.556	3.418	0	1	JGAF	
Cn1cnc(S(=O)(=O)N2C[C@H](c3ccc(F)cc3)[C@@H](Nc3cncc(C(F)(F)F)c3)C2)c1	220751789	WYRLSEFOYJPMSO-MSOLQXFVSA-N	469.464	3.242	0	1	JGAF	
CO[C@@H]([C@@H](C)O)[C@@H](C)[C@H]1O[C@]1(C)C[C@](C)(O)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)O)CC[C@@H]1C	255280294	XEYORTHFOCCWON-SZHAOTTQSA-N	454.604	3.478	0	1	JGAF	
CSc1nccc(-c2c(-c3ccc(F)cc3)nc3nc(-c4cn(CC(=O)O)nn4)ccn23)n1	299833982	QDWFTFYNOPLJTF-UHFFFAOYSA-N	462.470	3.057	0	1	JGAF	
O=S(=O)(NCCc1nc2cnccc2[nH]1)c1cc(Br)ccc1Br	586943421	VYAVRVNAWPQKAC-UHFFFAOYSA-N	460.151	3.004	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)N(c3ccc(F)cc3)N=C2C(=O)O)N1	587733250	NTPHJAMKTCTMFG-SBKAZYGRSA-N	464.266	3.334	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(CC(=O)OC(C)(C)C)[C@H](C(=O)O)C2)N1	587772791	WVMOYVRIERBALI-QOKQMOMRSA-N	471.367	3.208	0	1	JGAF	
CCc1ccc([C@@]2(CN3CCOCC3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1	962970340	GJYCCTWLKFXEGV-WMZHIEFXSA-N	450.913	3.355	0	1	JGAF	
O=S(=O)(c1ccc(-c2ccc3[nH]ccc(=N[C@@H]4CCCC[C@H]4O)c3c2)cc1)N1CCOCC1	1857563778	QUZVBDSEYWHMJM-JWQCQUIFSA-N	467.591	3.060	0	1	JGAF	
COc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)cc(OC)c1	201444870	OGSSUZJKEKVRIX-QGZVFWFLSA-N	455.536	3.291	0	3	JGAF	
COCCCN[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21	2491736	ZEOFANIYNNPJAZ-XMMPIXPASA-N	465.594	3.447	0	1	JGAF	
CC(=O)c1ccc(NC(=O)CN2C(=O)CCc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1	8608255	NCHAIQDWYYDOJA-UHFFFAOYSA-N	483.590	3.228	0	1	JGAF	
C/C(=C(/F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1ccc2nc(N)nc(N)c2c1	26168786	RYPHAUMHKJDBRB-BKUYFWCQSA-N	492.536	3.448	0	1	JGAF	
CC[C@@](O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)[C@@](O)(CC)c3ccccc3)[C@@H]12)c1ccccc1	29327554	BORFDJJPVYFHPC-RQDZCNCFSA-N	479.573	3.051	0	1	JGAF	
CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](NC(=O)OC(C)(C)C)[C@H](C)CC	29416100	YQURZTPILKYJCN-DNDRQTMDSA-N	475.671	3.177	0	1	JGAF	
COc1ccc([C@@]2(O)c3c(ccc(/C=C/[C@]4(C)CC[C@@H](O)C(C)(C)O4)c3O)NC(=O)[C@@H]2OC)cc1	35049118	UTNVYRJWGOKFBF-MTAULABGSA-N	483.561	3.326	0	1	JGAF	
CC[C@H](NC(=O)[C@H](CC(C)C)NC1=NS(=O)(=O)c2ccccc21)C(=O)c1nc2ccccc2o1	82065561	RLUMADSRNCTWBD-WMZOPIPTSA-N	482.562	3.059	0	1	JGAF	
CC(=O)N1CCN(C(=O)c2cnc(NCCc3cccc(F)c3)nc2-c2ccccc2F)CC1	82152411	YTQIJAILSIYKEK-UHFFFAOYSA-N	465.504	3.381	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)Cc1ccccn1)C[C@H](C)[C@H](OC)CN(C)C2=O	95661267	ZHTWHZLVOPBLSL-XLNZFTOWSA-N	496.608	3.005	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1nccs1)[C@@H](C)CO2	95686760	ZZMCFFRZGQWNAI-FIKGOQFSSA-N	474.627	3.498	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1ccccn1)[C@H](C)CO2	95692793	ZTXXWNNQGVNFQF-XLNZFTOWSA-N	496.608	3.467	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95710363	WAQQXPGJYYQJJP-JLHGSKIFSA-N	472.561	3.158	0	1	JGAF	
Cc1ccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5cccc(F)c5)CC(=O)N4[C@H]3CO)cc2)cc1	95866068	FHQZFQVDMAZEJQ-USZFVNFHSA-N	480.561	3.161	0	1	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(Cl)c2)O1)NCc1cccc(F)c1	95885154	NKUSKURMHWVQDD-UARRHKHWSA-N	476.976	3.295	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@H]21	95889083	ZHLZLPNOKHOQLT-KIFXHHALSA-N	495.551	3.375	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCc3cccc(F)c3)CC[C@H]21	95889332	AIJCDTFJRLMPMH-BKULYWANSA-N	495.551	3.261	0	1	JGAF	
CCOC(=O)[C@H](C#N)[C@H](c1cc2ccc(OC)cc2n2nnnc12)P(=O)(OCC)OCC	140078813	DJQNKOJKUMZFMX-AEFFLSMTSA-N	461.415	3.296	0	1	JGAF	
COCCNc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cn1	168069342	UOYJLMIJVTUQOD-UHFFFAOYSA-N	471.521	3.046	0	1	JGAF	
COc1cc([C@@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O	169687288	WHELBDIVNQHAAJ-HZPDHXFCSA-N	475.251	3.209	0	1	JGAF	
O=S(=O)(N[C@@H]1[C@H]2CC[C@H]1Cc1cc(OCCN3CC[C@H](O)C3)ccc1C2)c1ccc(Cl)s1	195079180	JVXYJXUPEYPPEF-MQKZXWNDSA-N	497.082	3.319	0	1	JGAF	
CCn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2N)c1N1CC[C@@H](N)[C@H](F)CC1	209925444	CSEBLHHJGQRNEA-HUUCEWRRSA-N	461.542	3.266	0	1	JGAF	
C[C@@H]1O[C@@H](O[C@H](C)CCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12	219962965	KNTSMTUFIKIJQO-JUYTZFGZSA-N	477.554	3.380	0	1	JGAF	in-vitro
CN1CCC[C@@H](NC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1	253686264	ODSKKJCPOZPDDF-QPPBQGQZSA-N	454.018	3.344	0	1	JGAF	
COc1cnc2ccc(=O)n(CCN3CCC(NC(=O)NCc4ccc(Cl)cc4)CC3)c2c1	299827694	QMBIYZFNORPGDA-UHFFFAOYSA-N	469.973	3.022	0	1	JGAF	
O=S(=O)(CCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)c1ccc2c(c1)CCC2	586920831	RTKPQILNKQJQPO-UHFFFAOYSA-N	458.483	3.362	0	1	JGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(C[S@@](=O)CC5CC5)[nH]c4c3)cc2)CC1	586958793	JAFYTAADUCARRL-XIFFEERXSA-N	465.623	3.221	0	1	JGAF	
Cn1nc(C(=O)O)c(I)c1-c1nc2ncc(Br)c(Cl)c2[nH]1	587180132	NGCGDNIUMDEFCM-UHFFFAOYSA-N	482.463	3.077	0	1	JGAF	
CCCCC[C@]1(CC(=O)N[C@H]2CCOC2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587575780	DIOXOTJKILIACY-SBJAYZTMSA-N	453.491	3.495	0	1	JGAF	
CS(=O)(=O)C[C@]1(c2cncc(Br)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587609785	WDJCFCQTIHJVNT-WIYYLYMNSA-N	490.331	3.451	0	1	JGAF	
CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)O1	587614241	BQBDLUUQOPLWAF-ITLILIPTSA-N	470.474	3.121	0	1	JGAF	
Nc1ncc(-c2cc([C@H]3CC[C@@H](N4CCOCC4)C3)nc(N3C[C@H](F)[C@H](F)C3)n2)cc1OC(F)F	653664341	ANGKISJADRLEHO-PQEBFOHHSA-N	496.509	3.187	0	1	JGAF	
COc1cc(N2CC[C@H]3CN(CCCSc4nnc(-c5cnccn5)n4C)C[C@H]32)ccc1F	653739080	OMOJVKDXKKEFQT-OXJNMPFZSA-N	469.590	3.113	0	1	JGAF	
O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@]3(C(=O)Nc4cc(OC(F)(F)F)ccc43)N12	962659260	DZCFPTUQYFTWHW-FGZHOGPDSA-N	457.408	3.428	0	1	JGAF	
CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)CC[C@@]12NCCc1cnc3c(OC)cccc3c12	963027893	APADOGYLDGPANQ-KCWPFWIISA-N	459.546	3.196	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)Cc1ccc(F)cc1	61945427	YFXAPVWZUKSZCX-MDOVXXIYSA-N	480.378	3.335	0	3	JGAF	
Cc1nn(C)c(C)c1CNC(=O)C1=C(Cl)C2=N[C@H](c3cccs3)C[C@H](C(F)(F)F)N2N1	104009897	AUYYUNLMFGUTAN-GXTWGEPZSA-N	472.924	3.460	0	3	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCC(C)(C)CO	770973	BRMCAZYZMKEFPD-IFMALSPDSA-N	486.565	3.338	0	1	JGAF	
Cc1ccccc1CSc1nnc2c(n1)[nH]c1ccc(S(=O)(=O)N3CCOCC3)cc12	3021725	UZOKUZAWAMUBHP-UHFFFAOYSA-N	455.565	3.128	0	1	JGAF	
C[C@H]1CCc2nc3ccc(S(=O)(=O)N4CCC(C(=O)N5CCCC5)CC4)cc3c(C(=O)O)c2C1	9970046	HNLLNXWVWLMKMK-INIZCTEOSA-N	485.606	3.081	0	1	JGAF	
NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)cc1	28364410	NFOBQKAITSYCHC-UHFFFAOYSA-N	457.939	3.413	0	1	JGAF	
COC(=O)CNC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1	82072345	APFPCQIIWPBWKW-UHFFFAOYSA-N	454.508	3.102	0	1	JGAF	
CCCCOCCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(Nc2ccccc2)n1	82084467	UJTVMCPLGAFJDD-LJQANCHMSA-N	494.639	3.172	0	1	JGAF	
CC[C@H](COC)Nc1nc(N(C)CCN(C)C(=O)c2ccoc2)nc2cc(OC)c(OC)cc12	82118132	MIHIJQRRPYTKCE-QGZVFWFLSA-N	471.558	3.285	0	1	JGAF	
COc1cc2nc(N3CCC(O)CC3)nc(NCCc3cccc(OC)c3OC)c2cc1OC	82130242	YZITVNDWIRHWEC-UHFFFAOYSA-N	468.554	3.280	0	1	JGAF	
CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@H](O)CN2c2nc(-c3ccc(Cl)cc3)cs2)CC1	82194378	KHYOFIIFVSHGAE-HKUYNNGSSA-N	479.002	3.140	0	1	JGAF	
Cc1ncsc1CCn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)[C@@H](c1ccccc1)CN2	82210064	IPSHTRXSNHXVGT-LJQANCHMSA-N	473.558	3.285	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@@H](C)CN[C@H](C)CO3)cc1	95690728	PJDHXRQRCWLMLV-MFEFFIJZSA-N	470.570	3.433	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CC1CCOCC1)[C@H](C)CO2	95690777	WMGIIIYIYFXVGX-XLNZFTOWSA-N	475.630	3.268	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)c2ccncc2)C[C@H]1C	95690919	YAZRVZYRDGQLIX-QZTZHPFYSA-N	494.592	3.077	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)c2ccccc2)C[C@H]1C	95691223	YAGNFVDOBCIATK-GGUMNFRJSA-N	467.566	3.291	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)OC[C@H](C)NC[C@@H](C)[C@H](OC)CN(C)C2=O	95691637	QTTOBGDGRJHAMA-SAHWJRBASA-N	455.555	3.041	0	1	JGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)CC1CCOCC1)O2	95735541	BVGZNQUUZDWJPB-OUDXUNEISA-N	497.636	3.336	0	1	JGAF	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2[C@@H]1CN1C(=O)Cc2ccccc2C1=O	95872264	GMWABJAHJYXJEA-VABKMULXSA-N	460.530	3.229	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F	95899576	WRVZUMDIINZFIJ-VVEXTSJTSA-N	486.515	3.404	0	1	JGAF	
Fc1ccccc1/C=C1\CN(CCN2CCOCC2)CC2=C1NC(=S)N[C@@H]2c1ccccc1F	96282914	YJVINRBJQHOFOJ-DQJRMYJUSA-N	482.600	3.469	0	1	JGAF	
CCCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	102980249	YNPPLIYNFYQQRC-YEBDXABWSA-N	495.620	3.279	0	1	JGAF	
Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC3(C)CC3)CC2)c1F	144044074	TZEYAXGGRICVIJ-UHFFFAOYSA-N	480.518	3.047	0	1	JGAF	
Cc1cccc(C(=O)N[C@@H]2C[C@@H](c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCOCC3)C2)n1	205252433	PGLFCPNVDCEYOK-UYAOXDASSA-N	476.499	3.449	0	1	JGAF	
COC(=O)/C1=C\[C@H](OC(C)=O)C[C@]2(C)O[C@H]2/C=C(/C(C)C)C[C@@H](OC(C)=O)/C(C(=O)OC)=C/CC1	238732674	OKPPSLJDJGOWAJ-MVZXQZHKSA-N	492.565	3.363	0	1	JGAF	
Cc1cccc2c(=O)n(Cc3ccccc3)c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc12	299823106	KAZSBNROHFSOEF-UHFFFAOYSA-N	494.598	3.131	0	1	JGAF	
O=C(c1ccc(F)cc1)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1	299833497	OYVMHBWBMOCJLT-UHFFFAOYSA-N	476.533	3.313	0	1	JGAF	
CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@H]1CCCCNC1=O	299874096	AVCXBQOFVPTYKC-MTNREXPMSA-N	490.557	3.411	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@H](CO)CC(C)C)c1	299884028	SJRNAPHKEJELPU-FJIJXJHWSA-N	490.641	3.407	0	1	JGAF	
C[C@H]1C[C@@]2(Cc3ccc(-c4cncnc4)cc3[C@@]23NC(=N)N(CC(C)(C)F)C3=O)C[C@@H](C)[C@@H]1O	473198678	UPTWHSROTCVEQO-LSGSSYJFSA-N	465.573	3.423	0	1	JGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4ccc(OC(F)(F)F)cc4[nH]3)c2c1)N1CCOCC1	586957742	DTKMQMZSZURGIH-UHFFFAOYSA-N	494.451	3.403	0	1	JGAF	
N=c1[nH]cc2nc([C@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc-2[nH]1	587011030	QBBYSKSHDFZDJT-XQZBLHQUSA-N	477.950	3.347	0	1	JGAF	
CN1CCN(c2ccc3nc([C@H](N)Cc4ccc(I)cc4)[nH]c3c2)CC1	587186251	SWNIWZNLIZCWFQ-QGZVFWFLSA-N	461.351	3.162	0	1	JGAF	
Cc1cc2c(cc1O)[C@@]1(N[C@H](C(=O)O)C2)C(C(=O)O)=CN([C@@H]2C[C@@H]2F)c2c1cc(F)c(F)c2Cl	963553250	SEUFHAFXAKPWRO-YYVJSBQZSA-N	494.853	3.374	0	1	JGAF	
O=C(NC[C@H]1CN(c2ccc(N3CC4(COC4)C3)c(F)c2)C(=O)O1)Nc1ccc(Cl)cc1	1772580120	BTKIRQMFGHTVRX-KRWDZBQOSA-N	460.893	3.463	0	1	JGAF	
COc1cc([C@@H]2Oc3cc(-c4oc5cc(O)cc(OC)c5c(=O)c4O)ccc3O[C@H]2CO)ccc1O	1772640808	APJWQVVJXRURIF-OFVILXPXSA-N	494.452	3.467	0	1	JGAF	
CCN1CCN(c2ccc(Nc3ncc4c(n3)n(C3CCCC3)c(=O)c3nnc(C)n34)cc2)CC1	1857544065	SUZGNLYYVLWYTD-UHFFFAOYSA-N	473.585	3.143	0	1	JGAF	
CN(C)S(=O)(=O)N1CCc2c(sc3ncn(CCc4cc(Cl)ccc4Cl)c(=O)c23)C1	1857603849	UFBZNKNUYLJWGY-UHFFFAOYSA-N	487.434	3.172	0	1	JGAF	
N=C(N)NCCC[C@H](Nc1nccc2nc(C(c3ccccc3)c3ccccc3)[nH]c12)C(=O)O	1857652169	BLPSFEYRICSLKY-IBGZPJMESA-N	457.538	3.266	0	1	JGAF	
CC1(C)C[C@@H](C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)C(C)(C)N1[O]	1857746217	UQCGMZFZPAZZRU-SFHVURJKSA-N	499.563	3.047	0	1	JGAF	
C[C@H](C=CC=CC=C[C@H](O)CC(=O)O)[C@H](O)[C@H](C)C[C@@H](C)[C@H](O)CC(=O)c1ccc(N)cc1	2356327509	BZNPBFDQMIZFAM-IAHVXONTSA-N	459.583	3.366	0	1	JGAF	
COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1	8674199	SJQLUZOGBZNLFV-UHFFFAOYSA-N	497.617	3.357	0	3	JGAF	
C[C@@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)C2(c3ccc(Cl)cc3)CCCC2)C1	61906669	XAVKXXBGHAGESI-OAQYLSRUSA-N	453.004	3.389	0	3	JGAF	
COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](N)C(C)C)c2=O)c1F	13580578	JGFGKTANNILPNX-LJQANCHMSA-N	461.484	3.443	0	1	JGAF	
Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)C(CC(C)C)(CC(C)C)C2	26008411	DAPPCXAQRDCMPG-UHFFFAOYSA-N	467.614	3.332	0	1	JGAF	
C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]1C(O)=NC(=O)C1(C)C)C(C)C)c1ccccc1	28126897	JEDJKCKNFXXJKQ-TZYSKDRBSA-N	467.566	3.215	0	1	JGAF	
O=c1c(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccc3F)n2)n2n1CC1(C2)OCCO1	28368682	NOVUTPFJGGPOQR-UHFFFAOYSA-N	477.471	3.421	0	1	JGAF	
CN1CCc2c(sc3ncn(CCN4CCN(c5cccc6ccccc56)CC4)c(=O)c23)C1	28530037	DZLBBCSPRJHXIF-UHFFFAOYSA-N	459.619	3.421	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccccn3)s2)C(=O)O)CC1	40394919	XPHVGSCFPZLZJB-GOSISDBHSA-N	481.596	3.189	0	1	JGAF	
CN(C)CCNC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O	40872373	YYTBIHCHRVOCPM-UHFFFAOYSA-N	470.529	3.119	0	1	JGAF	
Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccn3)c2cc(=O)n1C[C@H]1CCOC1	64447156	AUIALHSAPYYLKN-QGZVFWFLSA-N	473.558	3.352	0	1	JGAF	
COc1cccc(N2CCN(Cc3c4c(=O)n(-c5ccccc5Cl)[nH]c4cc(=O)n3C)CC2)c1	64454004	PHGJTVIQXZDFDQ-UHFFFAOYSA-N	479.968	3.002	0	1	JGAF	
COc1cc2nc(NCCCCNC(=O)c3cnccn3)nc(NCc3ccco3)c2cc1OC	82118511	KDSVSLQMSFQYMN-UHFFFAOYSA-N	477.525	3.264	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCOc3ccccc3)N(C(=O)c3ccco3)C2)c1	82214316	DILSVUNJQDULFY-GOTSBHOMSA-N	464.518	3.283	0	1	JGAF	
COc1ccccc1-n1nc(C(=O)NCC(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O	95582475	QCHBOHCUGYHCNK-UHFFFAOYSA-N	485.525	3.373	0	1	JGAF	
O=C(NCCNC[C@H](O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccccc1	95605279	SGAMSSKRAFOAJK-NRFANRHFSA-N	457.571	3.176	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2ccncc2)C[C@@H]1C	95679453	PFULQBXIWBNOGO-CEYNDMKZSA-N	480.609	3.436	0	1	JGAF	
CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@H]1C	95691707	UNFXJBAXVUFMAS-GSHUGGBRSA-N	458.559	3.143	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@H](C)NC[C@@H]1C	95692825	RYHWAKGNXXOPFN-PJSUUKDQSA-N	459.547	3.029	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCCC1	95902004	CCIDSNZUNACLPU-ASASOQJESA-N	465.550	3.167	0	1	JGAF	
O=C(Nc1cccc(F)c1)N[C@@H]1CC[C@@H](CCn2cc(Cc3ccccc3)nn2)O[C@H]1CO	95906364	AQPUZBJJAOCEFA-ZRBLBEILSA-N	453.518	3.128	0	1	JGAF	
COc1ccc(C(=O)CNC(=O)[C@H](CCCCNC(C)=S)NC(=O)OCc2ccccc2)cc1	96283209	QZSFWXXFHHBQTB-QFIPXVFZSA-N	485.606	3.396	0	1	JGAF	
CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](C)[C@H](O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O	102314922	JQLNBKBPJIXYBO-YHBIJTCLSA-N	465.590	3.102	0	1	JGAF	
CN1CCN(CCCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(Cl)cc2F)CC1	104187727	ZWZFZCNDZLQDOR-JTHBVZDNSA-N	458.965	3.325	0	1	JGAF	
Cc1ccc2[nH]c(-c3ncsc3N3CCN(C(=O)Cn4cnc5cccnc54)[C@H](C)C3)nc2c1	143806790	LTDSJAYCMPKAJI-MRXNPFEDSA-N	472.578	3.477	0	1	JGAF	
NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1C(F)(F)F	147859129	NDANXLHAOZDSTA-UHFFFAOYSA-N	484.526	3.462	0	1	JGAF	
COc1ccccc1Cc1c2c(nn1C)CCc1cnc(Nc3cnn(CCN(C)C)c3)nc1-2	169702327	FFHSTFZKKRMFNF-UHFFFAOYSA-N	458.570	3.077	0	1	JGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2ccco2)C1	299887820	ZNADSJIHNOAYER-ZLNRFVROSA-N	481.593	3.114	0	1	JGAF	
C=CC(=O)Nc1cccc(-c2nc(N=c3[nH][nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1	473109926	UMEGSGXZXLWQMC-UHFFFAOYSA-N	454.538	3.062	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc([C@@H](C)n3ncc(I)c3C)[nH]c2c1	587182222	NFDOINNKBPHEGM-GFCCVEGCSA-N	487.367	3.360	0	1	JGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2OC(=O)[C@H]1CN1C(=O)c2ccccc2C1=O	587391477	MRAFPZWIIBZXMN-WINIVTDRSA-N	468.465	3.269	0	1	JGAF	
COc1ccc2c(c1)[C@]1(N[C@H](C(=O)O)Cc3cccc(F)c31)C(=O)[C@@H](c1ccc(OC)c(OC)c1)O2	962909120	VZCFCKCVJDWAGT-MQMJORGGSA-N	493.487	3.397	0	1	JGAF	
CCOc1cc([C@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc(Cl)c1O[C@H](C)C(=O)OC	963513279	ZZSHIEJYOXXECV-ADYAMRHXSA-N	463.914	3.381	0	1	JGAF	
CN1CC[C@@H]2CCN(c3nc(O)c(-c4ccc5ccccc5n4)c(N[C@@H]4CCCNC4)n3)[C@H]2C1	1772586428	YFGPNNNDPGICMI-KNKQGSTJSA-N	459.598	3.092	0	1	JGAF	
Cc1cc(NC[C@H](CC(=O)O)c2nnc(S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O	1857578690	CVAPWQUGPIGKOD-ZDUSSCGKSA-N	496.014	3.144	0	1	JGAF	
N[C@H]1CC[C@H](N=c2nc3c(ncn3C3CCCC3)c(Nc3ccc(-n4cnnc4)cc3)[nH]2)CC1	1857597600	JGTDQVQJWYGXFE-SAABIXHNSA-N	458.574	3.369	0	1	JGAF	
O=C1NCN(c2ccccc2)C12CCN([C@H](c1ccccc1)c1nnnn1C1CCCC1)CC2	72136462	LXMPVHNIEQDDIV-HSZRJFAPSA-N	457.582	3.306	0	3	JGAF	
COc1ccc(Cn2cc(CN3[C@@H](CC(C)C)COc4cccc(F)c4S3(=O)=O)nn2)cc1	96020708	RZZIDRUZZDXSQB-IBGZPJMESA-N	474.558	3.472	0	3	JGAF	
COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4F)cc3C(=O)N2C)O1	203473615	PNPHUJMVPAWXSV-JJXUHFIVSA-N	471.485	3.413	0	3	JGAF	
O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2oc3ccccc3c21)NCCc1ccccc1	9116504	YTRXPHRGLLOZLB-UHFFFAOYSA-N	453.498	3.317	0	1	JGAF	
O=c1[nH]c2c(O)ccc(CCNCCS(=O)(=O)CCCOCCCCc3ccccc3)c2s1	13524358	MYXFUSBSUAABKI-UHFFFAOYSA-N	492.663	3.272	0	1	JGAF	
CCCCC[C@H](NC(=O)c1ccc(C(=N)N)cc1)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1	13779866	PXEZNMZWHFWNLW-FQEVSTJZSA-N	458.603	3.389	0	1	JGAF	
CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1[C@@H]2OCC(F)(F)F)COC(=O)[C@]3(O)CC	13915524	DTXOZRMBQQOPJU-GGAORHGYSA-N	490.434	3.425	0	1	JGAF	
COc1ccc(I)c(Cc2nc3c(N)ncnc3n2CCNCC(C)(C)C)c1	28653396	FESSHDMIDYWMDR-UHFFFAOYSA-N	494.381	3.248	0	1	JGAF	
O=C(Nc1ccc(Br)cc1)c1ccc(F)c(S(=O)(=O)NC[C@@H]2CCCO2)c1	34860543	AAADWFJEJMYTEM-HNNXBMFYSA-N	457.321	3.298	0	1	JGAF	
CN1CCN(c2ccc3nc(CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)cn3n2)CC1	35952498	VSESOHHTOBROFA-UHFFFAOYSA-N	460.413	3.110	0	1	JGAF	
C/C(=C\[C@@H](C)[C@H](O)C/C=C/CC/C=C/C(=O)O)[C@H](O)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1	40860010	NKOMVWCAYLBKSB-OTSZPGQDSA-N	477.598	3.086	0	1	JGAF	
C[C@@H](Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1)C(=O)N(C)C	43014074	XNARITSKRZPCLI-CQSZACIVSA-N	489.575	3.447	0	1	JGAF	
CCCCCCS(=O)(=O)c1ccc(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(Cl)c1	43073659	TVKPKHAVYZYHEZ-UHFFFAOYSA-N	493.091	3.234	0	1	JGAF	
CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccccc3OC)[C@H](O)CC[C@H]2[C@]1(C)CO	43553879	XWWIGRASTHLSEL-JFCLNMTESA-N	490.641	3.392	0	1	JGAF	biogenic
O=C(N[C@@H](CCN1C[C@H]2CN(C(=O)c3cnccn3)C[C@H]2C1)c1cccc(F)c1)C1CCCC1	58487731	CMWGNICNGYVPCW-XJUOHMSHSA-N	465.573	3.057	0	1	JGAF	
Cc1c2c(n3c1CCCN(CCO)[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O	72177937	HGNIKZYVUYNHHF-ROUUACIJSA-N	466.626	3.469	0	1	JGAF	
CCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2	82181951	XHQIUPNYKUKYFI-QFIPXVFZSA-N	488.629	3.099	0	1	JGAF	
Cc1nc(NCCCC(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1	84596996	ZPRJHOPORPOMGX-FOZNTRSISA-N	497.543	3.331	0	1	JGAF	
COC[C@@H]1CCCN1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1	87613031	IYDMMCNHRLPMHK-PZJWPPBQSA-N	484.988	3.335	0	1	JGAF	
COc1ccc(S(=O)(=O)n2ccc3c(CN4CCN(C)CC4)cccc32)c(Br)c1	95562584	LARUKQHANGGFKB-UHFFFAOYSA-N	478.412	3.397	0	1	JGAF	
O=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1=O	95601039	MGCRJJGSGXAKLX-FQEVSTJZSA-N	490.651	3.095	0	1	JGAF	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2Cc1ccccc1OC	95666218	RRVWZTXWIOIAKF-KAKDDGLXSA-N	464.562	3.151	0	1	JGAF	
COc1cccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC2CCOCC2)O3)c1	95700334	PQVQCZIPTIKTIK-BVFVYWQFSA-N	497.636	3.336	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C3=CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95701065	WJZPDOIMHJNCKS-SVMVAKDDSA-N	458.603	3.311	0	1	JGAF	
CCCNC(=O)N1CC2(CCN(C(=O)c3ccncc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO	95865764	XYJYZGOXYHFUIU-JOCHJYFZSA-N	491.592	3.214	0	1	JGAF	
COc1cccc([C@H]2[C@@H](C(=O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1	110930572	WSJUPUGVDADFTO-SFTDATJTSA-N	450.447	3.165	0	1	JGAF	
C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)C[C@H](O)[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O	118924792	CGPYXOCZBMZIIR-XLLLPOAVSA-N	466.659	3.446	0	1	JGAF	
CCNC(=O)Nc1nc2cc(-c3cncc(OCCN(C)C)c3)c(OC[C@@H]3CCOC3)nc2s1	169340137	VGKPMCOBORDTPY-OAHLLOKOSA-N	486.598	3.250	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccc(Cl)cc1	169353544	QEXRBLBPEYFLTC-CNNODRBYSA-N	468.937	3.429	0	1	JGAF	
CC(C)(C)c1ccc(C(=O)N[C@@H]2CCCN(c3nc(C(N)=O)c(Nc4ccccn4)s3)C2)cn1	217582215	TUWNADKBBAYYNX-MRXNPFEDSA-N	479.610	3.472	0	1	JGAF	
Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1c[nH]c(=O)c(N2CCOCC2)n1	220753102	YJAQBROIDYROSH-UHFFFAOYSA-N	459.428	3.248	0	1	JGAF	
Cn1nc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)c(I)c1C(=O)O	587180505	SPQLEDZBGQBSFL-UHFFFAOYSA-N	483.010	3.307	0	1	JGAF	
O=C(O)Cn1cc(I)c(-c2nc3c(F)c(F)c(Br)cc3[nH]2)n1	587186147	SIIIDMMTQDJPHO-UHFFFAOYSA-N	483.010	3.156	0	1	JGAF	
CC(C)(C)OC(=O)N(Cc1nc2cc(I)cnc2[nH]1)C[C@H]1CCCO1	587196782	BURVBIMMZATQOI-GFCCVEGCSA-N	458.300	3.479	0	1	JGAF	
COc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C2=O)cc1	587456637	WPYGWKQLQUBSIX-IEFSCDDCSA-N	460.438	3.461	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cc1ccc(N2C(=O)C=CC2=O)cc1	587869685	MUWQSMRGVHMQSM-UHFFFAOYSA-N	456.380	3.285	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O	587870044	TYMLQBDMLYQYTN-UHFFFAOYSA-N	495.421	3.209	0	1	JGAF	
CCc1ccn2ccnc2c1N1CCCN(CC2CCN(C(=O)[C@@H]3C[C@H]4CC[C@@H]3O4)CC2)CC1	1772601812	ZUCRVTBTGIZZTG-SMIHKQSGSA-N	465.642	3.215	0	1	JGAF	
CCNC(=O)OCc1c(COC(=O)NCC)c2c3ccccc3c(N3CCOCC3)nn2c1C	1857576571	AMWXFMLEKAFTQG-UHFFFAOYSA-N	469.542	3.125	0	1	JGAF	
O=C(N[C@H]1CCCC[C@@H]1O)[C@@H]1CN(Cc2ccc(-n3cccn3)cc2)c2c(F)cccc2O1	1857637949	CEDIKNFKZZMWHZ-FUDKSRODSA-N	450.514	3.199	0	1	JGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C[C@H]3C[C@@]1(OC3(C)C)[C@H](C)C[C@@H](O)[C@@H]2OC(C)=O	2356535530	CEMBNJZUXWTPEZ-UKEUYUILSA-N	474.550	3.052	0	1	JGAF	
COc1cc([C@@H](O)[C@H](COC(C)=O)Oc2ccc(C=CCOC(C)=O)cc2OC)ccc1O	2356566863	XXKBESZHSXGRQS-BJKOFHAPSA-N	460.479	3.030	0	1	JGAF	
Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)cc1	20097753	ALWZYIWHEWSYRX-USXNREEHSA-N	487.597	3.302	0	3	JGAF	
Cc1ccc(NC(=O)CSCc2nc3n(Cc4ccc(F)cc4)[nH]nc-3c(=O)n2)c(C)c1	100507809	CZDUBYISGMAOIH-UHFFFAOYSA-N	452.515	3.142	0	3	JGAF	
COC(=O)CC[C@]1(C)[C@@H]2Cc3c(c(C)c4c(c3OC)C(=O)OC4)O[C@@]2(C)C[C@@H](O)[C@@H]1C(C)(C)O	14858255	LQLBJBHPDHBGLH-QLWGTYGISA-N	476.566	3.095	0	1	JGAF	endogenous,in-man
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCO)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2	14966422	BZQDCQHUEYPQIB-XMMPIXPASA-N	469.492	3.172	0	1	JGAF	
CCC(=O)O[C@]1(C(=O)COC(C)=O)[C@@H](C)C[C@@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	27439379	UMMFIDYHUZGUGE-GHOUWFDVSA-N	470.562	3.111	0	1	JGAF	
CONC(=O)[C@H]1CCCN(C)[C@@H]1C(=O)Nc1ccc(OCc2cc(C)nc3ccccc23)cc1	28382272	ZJOWVJCIVPTYBC-UPVQGACJSA-N	462.550	3.449	0	1	JGAF	
Cc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1	45347746	GPJBNWXFJJEFAT-RDGDOILBSA-N	460.574	3.063	0	1	JGAF	
Cc1cc([C@@H](OC[C@H](O)CNc2ncn[nH]2)c2ccncc2)c2cc(Br)ccc2n1	49066755	RQBMICVMMGNTES-UZLBHIALSA-N	469.343	3.398	0	1	JGAF	
CN1CCN(c2ccc(Nc3ncc4c(=O)c(C(=O)O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1	53026049	JRYPTUMSBBTJMS-UHFFFAOYSA-N	496.571	3.463	0	1	JGAF	
COc1cc(-c2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)co2)cc(OC)c1OC	72185960	ZALSIURJIWZBAJ-UHFFFAOYSA-N	467.522	3.414	0	1	JGAF	
CC(=O)NCSC[C@H](CO)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	82071050	RENIWHUTXPBAOU-ZDUSSCGKSA-N	485.406	3.297	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)/C=C/c2ccccc2OCC)C1	82198431	MYWCDGYQOUFUJN-PPRJIQIQSA-N	460.615	3.408	0	1	JGAF	
CO[C@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	95595685	SQIBVAVXYSKQBW-BVCOQYAMSA-N	467.532	3.328	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1	95701454	KPINVLYUEKWZEH-XLNZFTOWSA-N	486.634	3.381	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1	95716800	QEFIWTATKKSUON-QZTZHPFYSA-N	492.551	3.275	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)Cc1cncnc1	95728350	YULGXYJJTAAZHO-QZTZHPFYSA-N	479.556	3.030	0	1	JGAF	
Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(S(=O)(=O)c5cccc(F)c5)C[C@@H]34)cc2)c1	95795462	CZBKXPNWISBRTA-GSLIJJQTSA-N	480.561	3.161	0	1	JGAF	
CN1c2ccc(Br)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@H]1CO	95878131	ULADMOGJONTOQV-ATZDWAIDSA-N	455.349	3.151	0	1	JGAF	
COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1	95891559	GYUGZRURJGTLND-DSKINZAPSA-N	474.460	3.161	0	1	JGAF	
O=C(c1ccc(C(=O)N2CCC[C@H](N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1	96284354	HJRRVFVKTJZBCD-DEOSSOPVSA-N	452.643	3.478	0	1	JGAF	
COc1cccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCC(C)C)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)c1	101371940	FLHUQXFFPGXPOW-FJYFZNAYSA-N	495.620	3.279	0	1	JGAF	
CCCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	102980252	YNPPLIYNFYQQRC-CQPDIAGMSA-N	495.620	3.279	0	1	JGAF	
CO[C@H]1[C@@H]([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)O[C@@H]2OC(C)(C)O[C@H]12	103296928	QYJGDEROKVTQQM-LKAHAZCJSA-N	483.517	3.260	0	1	JGAF	
COc1ccc(C(=O)O)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1	149897278	CATBJOGTJLOUIH-UHFFFAOYSA-N	451.464	3.276	0	1	JGAF	
COC1CN(c2ncnn3c(C)nc(-c4cnn(C)c4-c4ccc(Br)cc4)c23)C1	169697350	NAFLRNWCGBDMIX-UHFFFAOYSA-N	454.332	3.098	0	1	JGAF	
C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS(=O)(=O)C2(CCC2)C(N)=N1	217745983	PLKVYHMTQHLCFY-IBGZPJMESA-N	450.923	3.050	0	1	JGAF	
COc1cc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](C(=O)O)CC4)n3)cc(C)n2)ccc1F	253678991	WHBYITGVDLNGEB-JCNLHEQBSA-N	482.516	3.012	0	1	JGAF	
CC(C)[C@@H](O)CC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	255266117	SOWQHVUKEGVMMG-IIIRKCHDSA-N	452.676	3.496	0	1	JGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@H](O)C5CCOCC5)[nH]c4c3)cc2)CC1	586918434	YYCRAZLOLYASJF-XMMPIXPASA-N	463.582	3.023	0	1	JGAF	
O=C(CCc1nc2cc(I)cnc2[nH]1)Nc1nnc(-c2ccncc2)s1	587023779	IMJMKOQRWITFQU-UHFFFAOYSA-N	477.291	3.047	0	1	JGAF	
CCOC(=O)C(Cc1cc(-c2ccc3c(O)nc(O)nc3n2)ccc1OC(C)C)C(=O)OCC	587555114	NMOFNQMMKJHWTM-UHFFFAOYSA-N	469.494	3.175	0	1	JGAF	
COC(=O)[C@]1(O)Cc2cc(Cl)ccc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	587700136	RVDIRIKARNJTAT-KAKXMVNSSA-N	454.723	3.480	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2c(O)nc(=O)n(Cc3ccccc3)c2N)N1	587756354	DDUGJJYCMPIFFC-YTEVENLXSA-N	473.346	3.279	0	1	JGAF	
COc1cc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)ccc1Oc1nnnn1-c1ccccc1	962916165	CCCWUJWZKZCVRN-UGKGYDQZSA-N	461.453	3.291	0	1	JGAF	
COc1ccc(C(=O)N2CCC[C@@H](c3ccccc3-c3cnc(N(C)C)nc3)C2)cc1[C@@H](O)CO	1772580941	VNDBUCLSDOZZJB-DVECYGJZSA-N	476.577	3.264	0	1	JGAF	
O=C(Cn1nc(C(F)(F)F)c2c(-c3ccccc3)c3ccccc3nc21)N1CCN(CCO)CC1	1772604855	HFHKIROFEUQFOE-UHFFFAOYSA-N	483.494	3.407	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2C(=O)O[C@H](c3ccoc3)C[C@]2(C)[C@@H]2C(=O)CC[C@H]3C(=O)OC[C@@]213	2356581283	QTGZMIUGSAUUPP-HJPSJZPDSA-N	456.491	3.310	0	1	JGAF	
CCCS(=O)(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)NC3CC3)[C@H](O)[C@@H]1[C@H]2C	2356823010	GHXWUKLYMSNODL-PUFQLNKYSA-N	469.673	3.263	0	1	JGAF	
COC[C@@H](C)n1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c1C	2663610	OBPBBUSZIHWRAK-MRXNPFEDSA-N	485.002	3.248	0	3	JGAF	
O=c1[nH]c2cc3cc(OCCCc4nnnn4C4CCN(Cc5ccccc5)CC4)ccc3nc2[nH]1	3809127	DIIOBCUZZFZFMQ-UHFFFAOYSA-N	484.564	3.240	0	1	JGAF	
COc1cc(OC[C@@H](O)CN2CCN(c3ccccc3C(F)(F)F)CC2)cc(OC)c1OC	26746391	FKYRIHUKOQIGEQ-INIZCTEOSA-N	470.488	3.293	0	1	JGAF	
CC(=O)N1CCC[C@@H](C(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1	28005399	XIXHYXVYAJENTI-BWKNWUBXSA-N	467.013	3.326	0	1	JGAF	
Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NC[C@@H](O)c3cccc(F)c3)nn2)CC1	45337598	GTXTVLCIXHWSIV-HSZRJFAPSA-N	462.525	3.487	0	1	JGAF	
CC(C)N(Cc1cn(Cc2cccc(F)c2)nn1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	64415685	FMZKDIZLKBRVME-XMMPIXPASA-N	485.514	3.134	0	1	JGAF	
Cc1ccc2nc(C)c(-c3cc4nc(N5CCCC5)cc(N[C@@H]5CCS(=O)(=O)C5)n4n3)nc2c1	72316501	CETXLSVEGWIKGJ-QGZVFWFLSA-N	477.594	3.156	0	1	JGAF	
NC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc(CO)c5)n4n3)cc2)CC1	73223144	ZHAUVQVDFHILNB-UHFFFAOYSA-N	456.550	3.297	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21	95891642	MOYHZEGGBPCTNO-ADLFWFRXSA-N	457.458	3.325	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccs4)cc3C(=O)N2C)O1	95892545	AADYUHWQMPUAHI-KPFFTGBYSA-N	471.579	3.297	0	1	JGAF	
CCC[C@@H](N)C(=O)N[C@@H]1CCCN1c1c(F)cc2c(=O)c(C(=O)O)cn3c4ccccc4oc1c23	101118981	XBCBFIDZWDKXAN-APWZRJJASA-N	480.496	3.206	0	1	JGAF	investigational
O=C(O)C1=C(O)[C@H](C(=O)O)[C@]23CCCCCCCCCC[C@@]12[C@H](C(=O)O)C(O)=C3C(=O)O	102945945	ZMKPCPGPHSPHTG-MLGBOXOSSA-N	452.456	3.096	0	1	JGAF	
CC(C)(C)OC(=O)N1O[C@H]2CC[C@H]1C21CCN(c2ccc(N3C[C@H](CO)OC3=O)cc2F)CC1	102992963	BXGPPUCJBRBVOG-UXPWSPDFSA-N	477.533	3.443	0	1	JGAF	
O=C(c1nn([C@@H]2CCCN(c3ccccc3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1	112941246	YZZKBOCOLLKIBN-HXUWFJFHSA-N	492.601	3.151	0	1	JGAF	
CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(F)c4)cn32)C2CCCCC2)CC1	169325498	JGKMXEWZXLSBRF-LOSJGSFVSA-N	495.643	3.281	0	1	JGAF	
COCCN1CCC[C@H](Cn2c(-c3cccnc3C)nc3cn(-c4cccc(OC)c4)nc3c2=O)C1	169329323	HGVSWJDEILCQIP-FQEVSTJZSA-N	488.592	3.320	0	1	JGAF	
C[C@H]1CN(c2ccc(Nc3ncc4c5cc[nH]c(=O)c5n(C5CCCC5)c4n3)nn2)C[C@H](C)N1	201263479	JKJDKKJUIWZTSO-GJZGRUSLSA-N	459.558	3.108	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCO[C@H](C(F)(F)F)C4)c3F)C2)cc1	261168645	SLMZTXMJWJGJKW-KYNGSXCRSA-N	497.493	3.238	0	1	JGAF	
CC(C)Cn1c(=O)n(C)c(=O)c2c1nc(Cc1cccc3ccccc13)c(=O)n2CCCCCCO	299832651	QJMYSJLTINDBRS-UHFFFAOYSA-N	490.604	3.210	0	1	JGAF	
O=C(Cc1cccs1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	299863414	LCSVKIVYYRUPGI-GOTSBHOMSA-N	475.570	3.312	0	1	JGAF	
O=C(N[C@@H](CCc1ccccc1)C(=O)N1C[C@@H]2C(Br)=NO[C@H]2C1)OCc1ccccc1	473154082	DYZKUJQDMQVMLX-UFYCRDLUSA-N	486.366	3.480	0	1	JGAF	
CC(=O)c1ccc2c(c1)[C@@](C(=O)O)(c1ccccc1C(=O)O)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962630471	OXGIQUOMGLIVGM-UQBPGWFLSA-N	483.473	3.162	0	1	JGAF	
CS(=O)(=O)C[C@]1(c2ccc(Cl)c(Cl)c2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963229828	QCSDTZXIJDWBSG-TZIWHRDSSA-N	465.358	3.429	0	1	JGAF	
O=S(=O)(c1cccc2ccccc12)N(CCNCc1ccccn1)CCNCc1ccccn1	1857610682	ZWZQSTQQZWXINH-UHFFFAOYSA-N	475.618	3.200	0	1	JGAF	
CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=C(c2ccccc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1	1857624536	QBVSDKQSKUMRFT-UHFFFAOYSA-N	499.596	3.410	0	1	JGAF	
C[C@H](c1ccc(C=O)cc1)[C@@H]1C[C@H]([C@@H]2C[C@H]3CC[C@@H]4CCC[C@@]45[C@H](O)C[C@H]3[C@H]5N2)[C@]2(O)C[N@]12	2356356500	ZRLZBAPYNPRQEX-BLQNAEJHSA-N	450.623	3.303	0	1	JGAF	
O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnsn1	8680653	BGSVSADZEMUBIT-JOCHJYFZSA-N	479.562	3.494	0	3	JGAF	
CCCCOc1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)CCc2ccccc2)cc1	61902772	JOCBMOOGJZYBQN-XMMPIXPASA-N	458.580	3.294	0	3	JGAF	
COC(=O)[C@@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc(CN)c2)cc1	2046787	XFKVLKLCLYJKNF-OSPHWJPCSA-N	458.562	3.247	0	1	JGAF	
Cc1c(C(=O)N2CCOCC2)sc2nc3n(c(=O)c12)N=C(c1ccc(Cl)cc1)CS3	9475154	ODBGXCDJDPYASI-UHFFFAOYSA-N	460.968	3.250	0	1	JGAF	
COc1ccc2onc(N3CCN(CCCCNC(=O)c4cccc(-n5ccnc5)c4)CC3)c2c1	13679112	YSIFTTPUSXNYII-UHFFFAOYSA-N	474.565	3.354	0	1	JGAF	
O=C1Nc2cccnc2N(C(=O)CN2CCN(C(=S)Nc3ccccc3)CC2)c2ccccc21	13822497	HYJMOLTXBOXNCT-UHFFFAOYSA-N	472.574	3.327	0	1	JGAF	
COc1cc(C(=O)O[C@@H]2C[C@H]3C[C@@H](OC(=O)c4ccccc4)[C@@H](C2)N3C)cc(OC)c1OC	14590306	KLRFPOWAXHODOU-MTQWCTHYSA-N	455.507	3.330	0	1	JGAF	biogenic
COC1=C(C(C)C)[C@H]2C/C=C(/C)[C@H](OC(C)=O)[C@@]3(O)CC(=O)O/C3=C(\C)CC[C@]2(C)OC1=O	32303221	WSJAHUXFDVXVRY-QWFLWWJSSA-N	462.539	3.489	0	1	JGAF	biogenic,in-vitro
CC(C)=CCC/C(C)=C/C[C@]12C[C@@H](C(=O)N[C@@H](C)C(=O)O)N(C(=O)[C@H](C)N)[C@H]1Nc1ccccc12	72173313	GFVBLNZROXEUSB-DEHBUTEYSA-N	482.625	3.296	0	1	JGAF	
COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)CCC(=O)O	73280550	JCBVIKZBKZLYFN-AWEZNQCLSA-N	462.524	3.037	0	1	JGAF	
COc1cc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2CCNC(C)=O)ccc1O	82179464	AIWIRPNMGBTTKI-UHFFFAOYSA-N	464.501	3.137	0	1	JGAF	
CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)CCN3)cc1	82204539	XSWRZNCCIPMIKK-UHFFFAOYSA-N	474.348	3.361	0	1	JGAF	
Cc1cc(CN2CCN(c3c(Cl)cnc4nc(-c5cnn(CC(F)F)c5)[nH]c34)CC2)no1	95563240	GGKCZTMLWIGVAQ-UHFFFAOYSA-N	462.892	3.359	0	1	JGAF	
Cc1c(Oc2ccc(-n3cnnn3)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C	95596081	MWFAGJFHJCXSLR-UHFFFAOYSA-N	494.531	3.421	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2ccncc2)C[C@@H]1C	95679457	PFULQBXIWBNOGO-OSWQYVSFSA-N	480.609	3.436	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)Cc1ccccn1	95728382	AGFVFFRRZABBNN-DFIYOIEZSA-N	496.633	3.044	0	1	JGAF	
C[C@@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cc(F)ccc2F)O1)c1ccccc1	95887116	DQNXWMIBEYQZGI-RDYYEZOLSA-N	474.548	3.342	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2nccs2)O1)N1CCC(Cc2ccccc2)CC1	95887580	XKLJDQDBSRSGED-WSOYEBOPSA-N	499.677	3.124	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCCc1ccccc1	95901153	KUKNCGQWKNNNLJ-JZEPBHRJSA-N	493.604	3.494	0	1	JGAF	
Cc1nc(-c2ccccn2)nc(NC[C@H](NC(=O)CCN2CCNCC2)c2ccccc2)c1Cl	96271243	ZPDZEKYMDZYYJD-NRFANRHFSA-N	480.016	3.065	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5ccc(F)cc5)C[C@@H]3N4)cc2)c1	100106566	ADOZOISKMXZHCH-LNWKWYTESA-N	479.577	3.323	0	1	JGAF	
CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21	169293700	WJGZXCDXWQBGNK-ZUVQJFRASA-N	466.534	3.256	0	1	JGAF	
CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)nc2c1CCN2	199036856	MUBVZLPDQPWIEC-UHFFFAOYSA-N	475.553	3.137	0	1	JGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F	211033169	KSBNQYOCBLBSQW-BAHGIXHPSA-N	486.563	3.168	0	1	JGAF	
Cc1nc2cc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)nn2c(O)c1C	299867648	QMGLXJPQRLDTFB-SFHVURJKSA-N	477.974	3.444	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)c(OC)c1	299878080	IIQIOTOTSXMERN-VCOUNFBDSA-N	471.941	3.234	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)CO)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1	299884004	SJCVANHYVBIFNT-GRJZNYKUSA-N	456.583	3.235	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(Br)nc2[nH]1	586946885	UUUZAWASPVGWCT-LBPRGKRZSA-N	451.346	3.153	0	1	JGAF	
Cc1c(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cnn1-c1ccc(Cl)cc1	587075795	MKQIVPKOLIQMNC-UHFFFAOYSA-N	457.943	3.398	0	1	JGAF	
Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	587121255	ZTAOYNVNDUCBEF-UHFFFAOYSA-N	484.442	3.046	0	1	JGAF	
CCOC(=O)[C@@]1(c2cccc(OC(C)=O)c2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962673562	UXYJHAXGFGFSSI-CLJLJLNGSA-N	462.502	3.065	0	1	JGAF	
COc1ccc([C@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c(Cl)c1	963687566	ODNXHTIUQSOLRS-HJOGWXRNSA-N	480.948	3.470	0	1	JGAF	
Cn1cc(-c2cc3c(cc2C(=O)N[C@H](CO)c2ccccc2)/C(=C/c2ccc[nH]2)C(=O)N3)cn1	1772632841	MAPOKEWRRVMYRK-RQPWHTLTSA-N	453.502	3.371	0	1	JGAF	
CN1CCN(c2ccc(Nc3cc4c(N(C)C)nc(=Nc5ccccc5)[nH]c4cn3)nc2)CC1	1857639451	XPEAVWOFZDBDRZ-UHFFFAOYSA-N	455.570	3.147	0	1	JGAF	
CN(C)CCN=c1nc(Oc2c(F)c(F)c(F)c(F)c2F)[nH]c(N(C)Cc2ccccc2)n1	1857767226	BWQIUJJHDNHRAM-UHFFFAOYSA-N	468.430	3.391	0	1	JGAF	
C[C@]1(O)CCN(S(=O)(=O)c2cccc(F)c2)[C@H](c2ccccc2)[C@H]1NC(=O)C1CCCC1	2356294098	OTGQSDPPUGYBES-AKFKNWHVSA-N	460.571	3.387	0	1	JGAF	
COC(=O)c1ccccc1NC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Nc1nccc(-c2cccc(F)c2)n1	2356304574	RVYYEWIKQKLAQM-GXRSIYKFSA-N	494.479	3.265	0	1	JGAF	
COc1cc(OC)c2c(c1)O[C@]1(c3ccc(OC)c(O)c3)[C@H](c3ccccc3)C[C@@H](O)[C@@]21O	2356553833	FFOJTWZTKFHJNE-FRFTXZFJSA-N	450.487	3.442	0	1	JGAF	
COC(=O)[C@@H]1C[C@@]23CCCN4CC[C@@]5(c6ccc(OC)c(OC)c6N(C(=O)OC)[C@@]15CC2)[C@@H]43	2356605006	NQKHZSNXAUQSHC-PKDNKGEZSA-N	456.539	3.108	0	1	JGAF	
CC=C(C)C(=O)OC(C)(C)[C@@]1(CC2=CN[C@@H](N)C=C2)Cc2cc3cc(CCCO)c(=O)oc3cc2O1	2356822080	FSCOSKIGGFTQKO-UFHPHHKVSA-N	494.588	3.398	0	1	JGAF	
Cc1oc2nc1C(=O)N[C@H](C(C)C)c1nc(cs1)C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H]2C	14959911	MDIRDFOZMJDCMK-IMSIIYSGSA-N	488.595	3.319	0	1	JGAF	biogenic
CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCN4CCOCC4)CC(=O)N23)cc1	16042925	NZXMRRAMKAHFAM-NAKRPHOHSA-N	486.616	3.308	0	1	JGAF	biogenic
O=C(COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1)N1CCc2ccccc2C1	29468353	UHQVXQRWRKRWKE-XMMPIXPASA-N	476.573	3.059	0	1	JGAF	
COc1ccc2ncc(Cl)c([C@@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1	38579442	KPPMFCZEGUIFHB-QFIPXVFZSA-N	484.984	3.351	0	1	JGAF	
COc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NC[C@H](O)c3ccccc3)nn2)CC1	45336138	PSOBORQSDNHBBG-QFIPXVFZSA-N	460.534	3.048	0	1	JGAF	
CN(C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CCN(Cc2ccc(F)cc2)CC1	66251835	LZKCVDFUJYJDRB-XMMPIXPASA-N	459.516	3.180	0	1	JGAF	
COc1ccc([C@H](CC(=O)N2CCN(Cc3nc(C(=O)O)co3)CC2)c2ccc(F)cc2)cc1	66259738	GMQYOCMMILWIBO-OAQYLSRUSA-N	467.497	3.387	0	1	JGAF	
O[C@](Cc1cn(Cc2ccccc2Br)nn1)(Cn1cncn1)c1ccc(F)cc1F	84618604	UAZZJKGANHWBQN-HXUWFJFHSA-N	475.297	3.089	0	1	JGAF	
Cc1cc(O)cc(C)c1CN1CCN(C(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)CC1	95580853	KYSRBXYOABVFNC-UHFFFAOYSA-N	453.627	3.376	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2ccccn2)C[C@H]1C	95687108	HIQMJZCGNSVQHC-QZTZHPFYSA-N	454.571	3.046	0	1	JGAF	
O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]2N1Cc1ccccc1F	95881738	KHFULICTXBCFCV-ULDOEVFSSA-N	477.580	3.245	0	1	JGAF	
CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(C)cc4)cc3C(=O)N2C)O1	95888763	CMUVWOKPIDBKTN-UZKOGDIHSA-N	466.538	3.156	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccnc1	95900584	OBJFROVCRIKTIC-IFPZXYOKSA-N	494.592	3.237	0	1	JGAF	
O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1ccc(O)cc1	101396399	SWUIDRZSWCFQCC-KCPYNUOSSA-N	460.574	3.498	0	1	JGAF	
Cc1ccc2occ([C@@H]3CC(C4C(=O)N(C)C(=O)N(C)C4=O)=NN3c3ccccc3)c(=O)c2c1	103202763	IABXAOAEAZNUCO-IBGZPJMESA-N	458.474	3.075	0	1	JGAF	
Cc1ccccc1[C@H]1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O	103283061	CXUUXQDGDPVDKN-QFIPXVFZSA-N	450.516	3.035	0	1	JGAF	
CC(=O)CCn1nc(-c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OC[C@H]3C)oc1=S	103289752	FECLVBOEJWWJHZ-CYBMUJFWSA-N	487.557	3.011	0	1	JGAF	
CN(c1ccc(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)cc1F)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1	149045215	MQSAXLUCUWDZMY-PUZWTLIVSA-N	486.551	3.200	0	1	JGAF	
O=c1c(F)c(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1	169701512	BDIRGDVPAXGXBM-LJQANCHMSA-N	462.884	3.410	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)ccc(F)c3F)sc2N)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1	216887735	KVYQPSVHULBNGT-LOWVWBTDSA-N	484.479	3.312	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCCOCC4)ncc3Cl)C2)cc1	261174407	UNEMPKQBONQTKZ-OXJNMPFZSA-N	459.978	3.212	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)c3ccc(F)cc3)N(C(=O)c3cnccn3)C2)c1	299888107	ZWUXYWHRPIKGLU-CUHUQNRHSA-N	478.524	3.302	0	1	JGAF	
COc1ccc(-c2nnc(-c3ccc4nc(CS(=O)(=O)Cc5ccnn5C)[nH]c4c3)o2)cc1	586922623	BCEMDFDBLNBTIG-UHFFFAOYSA-N	464.507	3.137	0	1	JGAF	
COc1cc(O)c2c(=O)c(O)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc2c1	653811099	JJQNNHCOTDUBFD-SQJMNOBHSA-N	494.452	3.467	0	1	JGAF	
COc1cc(C(=O)OCC(=O)N=c2c3c([nH]c4ccccc24)CCCC3)cc(OC)c1OC	653854033	QRCYPMQEZQPTCX-UHFFFAOYSA-N	450.491	3.357	0	1	JGAF	
C[C@@H](NS(=O)(=O)c1ccc([C@@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1)C(=O)O	962961412	RTKRADCYAIZFRG-VLIAUNLRSA-N	498.523	3.198	0	1	JGAF	
CNC(=O)N1CCc2c(C(=O)N3CCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)n[nH]c2C1	1772577581	MBYQLRKMIKVLIC-UHFFFAOYSA-N	471.430	3.424	0	1	JGAF	
CC(=O)N1CC[C@]2(CCN(c3nc(O)c(-c4nc5ccccc5s4)c(N[C@@H]4CCCNC4)n3)C2)C1	1772606683	ZCMYWNOAJYFUMH-NSYGIPOTSA-N	493.637	3.072	0	1	JGAF	
CCCCCC[C@@H](CCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	1857614420	OCHCZOJTXFITAC-QMLGWSSCSA-N	476.651	3.216	0	1	JGAF	
Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)cc32)c(C)c1C(=O)O	1857757995	DRSFWSMFXUCNLB-CNEDASOKSA-N	473.485	3.248	0	1	JGAF	
COC(=O)C(=C1OC(=O)C(c2ccc(OC)c(OC)c2)=C1OC)c1ccc(OC)c(OC)c1	2356480925	WZZDVFJBYCIAAS-UHFFFAOYSA-N	456.447	3.220	0	1	JGAF	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)NCc1ccco1)OCCO3	13555111	MNQJSYAEJRHUEN-UHFFFAOYSA-N	462.531	3.364	0	3	JGAF	
CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](c2ccc(Br)cc2)[C@H]1CCCO	13656825	GEWWULUJMJFQQA-DBXWQHBBSA-N	454.361	3.057	0	3	JGAF	
NC(=O)c1cc(S(=O)(=O)NCC2CCC(C(=O)Nc3cccc(Cl)c3)CC2)cs1	8619146	GAZGRKSHFIUZAC-UHFFFAOYSA-N	455.989	3.224	0	1	JGAF	
CC(=O)[C@H]1[C@H](c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N[C@@]1(O)C(F)(F)F	12377594	AYGNXWODYGPIQA-IEZWGBDMSA-N	450.442	3.411	0	1	JGAF	
CCOC(=O)c1cccc(NC(=O)[C@@H](CC(C)C)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c1	15957513	RSUILQLJNBJVGZ-KAGYGMCKSA-N	494.592	3.207	0	1	JGAF	biogenic
COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4ccncc4)C[C@@H]2C(=O)N3)c(OC)c1	25200713	YEXWFEMBGRTRFH-FDDCHVKYSA-N	486.528	3.121	0	1	JGAF	biogenic
COc1ccc([S@](=O)c2ccc([C@H](C(N)=O)N3CCN(C4CCCCC4)CC3)cc2)cc1	26380087	JDMLRAOKSMUFSO-QNLPTKCRSA-N	455.624	3.339	0	1	JGAF	
C[C@H]1[C@H](O)C(C)(C)C[C@@H](OC(=O)NC(=O)[C@H]2CN3CC[C@@H]2C3)[C@]2(C)[C@H](C)CC[C@]13CCC(=O)[C@H]32	43134424	PPYYYYQLRDBQFS-UCVAGHFBSA-N	474.642	3.388	0	1	JGAF	
CC[C@@H](C)O[C@H]1OC(=O)C[C@@H]1NC(=O)[C@@H](CC(=O)NCCc1cccc2ncccc12)C(C)C	58582565	SUEDGOGFYWJFIM-PXYMNHIWSA-N	469.582	3.129	0	1	JGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(-c5ccccc5)o4)CC3)cc21	72116444	SKVYMVLUQCWKCK-UHFFFAOYSA-N	463.469	3.235	0	1	JGAF	
NC(=O)c1cccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(O)nc3c2=O)c1	73129997	FLRUCBSNJMGUQX-UHFFFAOYSA-N	466.856	3.294	0	1	JGAF	
COc1ccc(CCNc2ncc(C(=O)N3CCN(C(C)=O)CC3)c(-c3cccc(C)c3)n2)cc1	82216811	ATYNWEIBZGJVIR-UHFFFAOYSA-N	473.577	3.420	0	1	JGAF	
C/C=C(/C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1	85595289	OSHPNEMNSMCNSV-YVLRJEBZSA-N	480.517	3.173	0	1	JGAF	biogenic,in-vitro
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1cncnc1)[C@H](C)CO2	95691524	XOGLRDBIQQOPTC-XLNZFTOWSA-N	483.613	3.221	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95700644	LNRIBOHVYUDTIQ-YYDVJCTNSA-N	489.638	3.174	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1c(C)noc1C)O2	95709016	OKGXXOZJQSNDEN-IBUXCZGRSA-N	471.558	3.104	0	1	JGAF	
O=S(=O)(c1cccs1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO	95875094	XJRDQLOSBDHHNP-ZIFCJYIRSA-N	471.442	3.124	0	1	JGAF	
NS(=O)(=O)c1ccc(OCCCN2CCC([C@](O)(c3ccccn3)C3CCCC3)CC2)cc1	98208258	NQXVDDGKDJESCO-VWLOTQADSA-N	473.639	3.288	0	1	JGAF	in-vitro
CCN(CC)CCCn1c(=O)/c(=C\c2ccc(F)c(F)c2)s/c1=C1\C(=O)Nc2cc(F)ccc21	101746069	IWWZZXVLOIYKJK-CVULPMOVSA-N	487.547	3.039	0	1	JGAF	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)O[C@]12CC[C@@H](C(=O)O)CN2	137919371	GPTPCRUWEMJUEE-JHRURKGISA-N	459.627	3.322	0	1	JGAF	
COc1cccc(-c2cn(C3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)nn2)c1	169354107	VKTDNZWPQWBLOY-VWLOTQADSA-N	495.534	3.048	0	1	JGAF	
CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C/C=C\[C@H]3[C@@H]1O	169366094	JQLNBKBPJIXYBO-ILABFXLCSA-N	465.590	3.102	0	1	JGAF	
CN(C)C(=O)c1nn(CC(F)(F)F)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1	169701657	WHLQVQFEOICMKT-UHFFFAOYSA-N	474.447	3.206	0	1	JGAF	
COc1ccc(COc2nc(N3C[C@@H]4C[C@H]4C3)ncc2C(=O)N[C@H]2CC[C@H](O)CC2)cc1Cl	261108280	HTHPJFXWRQIPGG-XSLAGTTESA-N	472.973	3.207	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2c(F)cnc(Br)c2[nH]1	586947169	XPCBWBQZRUHICN-NSHDSACASA-N	469.336	3.292	0	1	JGAF	
COc1ccc2c(c1OC)[C@]1(C(=O)N(C(C)=O)c3ccccc31)N(C(=O)c1ccccc1N)CC2	963137386	DWLMXVGMCGUNSR-HHHXNRCGSA-N	471.513	3.121	0	1	JGAF	
C[C@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C4CC4)n3)c2)c2cncc(F)c21	1772580910	SJVRPLPCFKTQED-CQSZACIVSA-N	462.485	3.067	0	1	JGAF	
C[C@@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccccc2OC(F)(F)F)no1	1772588025	LFBAMBIMRLLLJV-WZRBSPASSA-N	480.403	3.304	0	1	JGAF	
Nc1noc2c(N3CC[C@H](NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)cc(Cl)cc12	1772590946	ZVKYDZGKVABJSX-LBPRGKRZSA-N	458.309	3.306	0	1	JGAF	
NS(=O)(=O)c1cc(NC(=O)Cc2c(F)cccc2Cl)ccc1OCC1CCOCC1	1857602373	IALLQFKICYNKHR-UHFFFAOYSA-N	456.923	3.113	0	1	JGAF	
Cc1nnc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCCC[C@H]3c2ccc(F)c(F)c2F)o1	1911571347	KOWXCXGYVJQWGF-IDLUEMFASA-N	473.503	3.451	0	1	JGAF	
O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1ccc(OC(F)(F)F)cc1	198623014	WKLYWVPGDWVGDY-LEWJYISDSA-N	489.494	3.497	0	3	JGAF	
Cc1c(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)cc2)c(=O)n(-c2ccccc2)n1C	4077638	NVCFGCADPLEBQX-UDKICSLYSA-N	468.513	3.048	0	1	JGAF	
Cc1ccc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C	13738716	RVEJCCBJNMJQLU-GOSISDBHSA-N	467.444	3.178	0	1	JGAF	
O=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1ccc(OCCOc2ccccc2)cc1	13782138	ZUPVQIVCSDEVFE-UHFFFAOYSA-N	453.472	3.103	0	1	JGAF	
CCOC(=O)C1CCN(C[C@H]2CN(c3ccc(C(=N)NC(=O)c4ccccc4)cc3)C(=O)O2)CC1	26495003	SASRHKIGLKFLSU-QFIPXVFZSA-N	478.549	3.042	0	1	JGAF	
CCc1ccc(S(=O)(=O)N2[C@H]3CCC[C@@H]2C(=O)N2CCc4cc(OC)cc(OC)c4[C@H]32)cc1	34799824	UIEYFILNLTYGIJ-IMSXRSKXSA-N	470.591	3.318	0	1	JGAF	
O=C(C[C@@H]1CCCCN1c1cc(Cl)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2	35272239	BEVVGWOCTQZNGA-INIZCTEOSA-N	454.918	3.110	0	1	JGAF	
COCCNc1nc(C(F)(F)F)ccc1-c1cc(Oc2cccc3[nH]c(=O)c(N)nc23)ncn1	40395173	YYNXFZSNJFLEFF-UHFFFAOYSA-N	473.415	3.227	0	1	JGAF	
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc([C@H]3CCOC3)c2)CCOCC1	64512228	KBLUIKVYUUMQFP-OUIFVKKZSA-N	488.575	3.172	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3Cl)ccc2OC[C@H](C)NC[C@H]1C	95687565	HMHUEMPBPFWHKR-XFQAVAEZSA-N	496.029	3.234	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CC1CC1)CC31CN(Cc2nccs2)C1	95868684	ACPGJKZRNOTVSB-FQEVSTJZSA-N	466.607	3.073	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N[C@H](C)c3ccccc3)O[C@H]1CO2	95892959	YBRLGVDHYMUGPQ-MFHCRVQTSA-N	494.592	3.476	0	1	JGAF	
O=c1ccn(CCCS(=O)(=O)C[C@H](c2ccc(F)cc2)c2cccc(OCC3CC3)c2)c(=O)[nH]1	96172757	BMTDRDVEJOHDSN-HSZRJFAPSA-N	486.565	3.102	0	1	JGAF	
COc1ccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)c3cccc(OC)c3)cc2)cc1	100093788	VDKQXJLUBBODGW-LNWKWYTESA-N	450.560	3.499	0	1	JGAF	
Cc1cccc(S(=O)(=O)N2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)c1	100106187	ZFUCVSCIXMQFAQ-GPOLMCQNSA-N	475.614	3.492	0	1	JGAF	
COC(=O)CN(C)C(=O)[C@H]1CC[C@@H](N(C(=O)c2cc(Cl)c(N)c(Cl)c2)C2CC2)CC1	101099838	DAEAJVPMQNJONR-MQMHXKEQSA-N	456.370	3.370	0	1	JGAF	
COc1ccc2c(c1)Oc1ncn(CCN3CCOCC3)c(=N)c1[C@@H]2c1ccc(OC)c(OC)c1	102556635	VTYJPEJVKQZVIL-HSZRJFAPSA-N	478.549	3.006	0	1	JGAF	
CCc1cc(-c2noc(-c3cc(C)nc(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	103243998	UUIZGTQHTWIYDY-QFIPXVFZSA-N	494.592	3.484	0	1	JGAF	
O=C(NC[C@H]1CN(c2ccc(N3CCC[C@H](C(=O)O)C3)cc2)C(=O)O1)c1ccc(Cl)s1	103299920	ZOWMKLHSGTVTCE-BBRMVZONSA-N	463.943	3.458	0	1	JGAF	
Cc1cccc(-c2[nH]c(CNc3cccc(NS(C)(=O)=O)c3)nc2-c2ccc3ncnn3c2)n1	113391296	VWPJWDZHEMCUOG-UHFFFAOYSA-N	474.550	3.473	0	1	JGAF	
C[C@@H]1CCCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1	140653010	QWYULBQCYGUSGL-KOSHJBKYSA-N	478.618	3.272	0	1	JGAF	
CN(C[C@H]1C[C@@H](C2=N[C@@H](c3cccc(OCc4ccccc4)c3)[C@@H]3C(N)=NC=CN23)C1)N1CCNCC1	169362606	GUDFNEWEEHZYCE-DAANFHMWSA-N	499.663	3.010	0	1	JGAF	
O=C(C[C@@H]1CCCOC1)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1	261173588	UIWGASRGCHQVHR-FKBYEOEOSA-N	457.615	3.419	0	1	JGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C	299880501	MJORBKKEXZLHCD-AWRGLXIESA-N	486.657	3.120	0	1	JGAF	
CCN(CCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N)CC2)S(=O)(=O)c1cnn(C)c1	473145096	IVTKJYYKKBMUOP-RPBOFIJWSA-N	468.623	3.110	0	1	JGAF	
CS(=O)(=O)c1ccc(-c2cnn3ccc(-c4cccc(S(=O)(=O)C5CC5)c4)nc23)cc1	473159168	WVNMVHPPTLOMRA-UHFFFAOYSA-N	453.545	3.403	0	1	JGAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1S(=O)(=O)N1CCOCC1	587609037	UJOPHZHMUHSTEH-XUZZJYLKSA-N	467.499	3.116	0	1	JGAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCS(=O)(=O)CC2)cc1	587615137	WMABXQJFLCDORL-ZJSXRUAMSA-N	451.500	3.330	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1	587839506	HLHCXJSFAWPWLX-RBZFPXEDSA-N	469.376	3.233	0	1	JGAF	
O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2ccc(OCCN3CCOCC3)cc2)N1	962707292	PHOUCUCVDIZQQG-RTWAWAEBSA-N	468.447	3.244	0	1	JGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(S(C)(=O)=O)[C@H](C)C4)cc3n2)cc1Cl	1857587322	REQIXSJGDAMSRE-CQSZACIVSA-N	464.975	3.142	0	1	JGAF	
O=C1C[C@@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ccc(Br)cn3)CC2)N1	1857590558	CRTPNOXSCVIQCN-INIZCTEOSA-N	460.254	3.043	0	1	JGAF	
CNC(=O)Nc1ccc2c(c1)CC[C@]21OC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)C1=O	1857643972	DREXABSQFKJHIP-SOKVYYICSA-N	490.560	3.386	0	1	JGAF	
CCOC(OCC)[P@@](=O)(CCCCCNC(=S)SC[C@H](NC(C)=O)C(=O)O)OCC	1857769053	AVPFBLSFWFTQPA-OHZJNBGDSA-N	486.593	3.025	0	1	JGAF	
O=C1Nc2ccc(C=Cc3ccccc3)cc2C(=O)N2CC[C@H](NS(=O)(=O)c3cccs3)[C@@H]12	2356308917	JDBUXBVIMFLLBY-UNMCSNQZSA-N	479.583	3.432	0	1	JGAF	
COc1c2c(cc3oc(CO)c(Cc4ccc(NO)cc4)c(=O)c13)O[C@@H]1[C@H]2CCC[C@]1(C)O	2356318426	PGQXBIPXKQBOKJ-QRQOSXKCSA-N	453.491	3.465	0	1	JGAF	
COC1=N[C@@]23CN4CC[C@](C)(O)[C@@]14C[C@H]2C(C)(C)[C@@]1(C3)C(=O)Nc2c1ccc1c2C(=O)CC(C)(C)O1	2356522951	APFAPJLFMNNAGZ-DSFBVTSVSA-N	493.604	3.063	0	1	JGAF	
O=C(c1cccs1)N1CCC[C@@H](c2nc3n(Cc4cccc(Cl)c4)[nH]nc-3c(=O)n2)C1	104179588	QSFPTBUHRYOEFL-CQSZACIVSA-N	454.943	3.249	0	3	JGAF	
CN(C(=O)c1ccc2c(c1)N[C@@H](CC(=O)O)C(=O)N(CCc1ccccc1)C2)c1ccc(C(=N)N)cc1	1539576	WCZAIWWFRSMLCO-DEOSSOPVSA-N	499.571	3.087	0	1	JGAF	
CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCN2CCOCC2)c1	4055115	WBRRQHIIVDNJHU-GGAORHGYSA-N	457.958	3.279	0	1	JGAF	
CC(C)[C@H](NC(=O)c1ccoc1)c1nnc2n1CCN(C(=O)/C=C/c1ccc(F)cc1)CC2	12029371	JYQWKGPMRHJHIV-PABBZOGXSA-N	451.502	3.235	0	1	JGAF	
COc1cc2ncnc(N3CCN(C(=O)NCc4ccc(Br)cc4)CC3)c2cc1OC	13491500	WBBKYPQSDZVLKT-UHFFFAOYSA-N	486.370	3.441	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Nc4cccc(Cl)c4)nn3C)nc2n(CCC)c1=O	13559741	YQJWOSTYLHWUIF-UHFFFAOYSA-N	484.948	3.404	0	1	JGAF	
COc1ccc(OC)c(S(=O)(=O)NCCCNc2nc(C(=O)c3ccccc3C)cs2)c1	28457144	AFUWFLOUXOEKPA-UHFFFAOYSA-N	475.592	3.480	0	1	JGAF	
COc1ccc(C(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2F)c2ccc(OC)cc2)cc1	28957992	CZGNSAWPJUPNMN-NRFANRHFSA-N	490.553	3.333	0	1	JGAF	
CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	34847408	RHZQOLSVEPBLKM-LZIXKPRNSA-N	481.593	3.032	0	1	JGAF	
CCN1/C(=C/C=c2\s/c(=C/c3sc4ccccc4[n+]3CC)n(C)c2=O)Oc2ccccc21	38146334	HNGYRDSKZGHKMK-HHQODBOJSA-N	462.620	3.339	0	1	JGAF	
O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCO[C@@H](CC[C@H](O)CO)[C@@H]1COc1c(F)ccc(F)c12	43154111	LDWBVXMSCDFMEW-QYAOSYFDSA-N	488.936	3.218	0	1	JGAF	
COc1ccc(CNC2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)s1	45337291	YIZVTFRGADSMFS-IBGZPJMESA-N	479.668	3.065	0	1	JGAF	
CS(=O)(=O)c1cccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)cn2)c1	45338852	JQDCQFXIYJXSOK-UHFFFAOYSA-N	452.463	3.353	0	1	JGAF	
CN1CCN(c2nc(NCCNc3ccnc4cc(Cl)ccc34)nc(N3CCCCC3)n2)CC1	45352182	HPZIFMNNAIBHNM-UHFFFAOYSA-N	482.036	3.339	0	1	JGAF	
CNS(=O)(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)c(C)c1	49055056	VRMHMTGDXABXPG-UHFFFAOYSA-N	457.600	3.495	0	1	JGAF	
CCN(CC)CCCn1c(=O)/c(=C/c2ccc(F)cc2F)s/c1=C1/C(=O)Nc2cc(F)ccc21	72177497	HUUOUOGQYUAPIG-GIFUDHFJSA-N	487.547	3.039	0	1	JGAF	
COc1ccc(CCN(C)c2ncc(C(=O)N3CCOCC3)c(-c3ccc(F)cc3)n2)cc1OC	82139347	PCIWYTUKFYPSLS-UHFFFAOYSA-N	480.540	3.451	0	1	JGAF	
CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@H]4CNC[C@@H]4C3)c2c1Cl	95592923	JUSGEGDXCGGFBM-VXGBXAGGSA-N	452.975	3.319	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CCc1ccccc1)[C@H](C)CO2	95691847	YLSSHOUFIJNTGO-YPCDYVTLSA-N	497.636	3.320	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)Cc1cccnc1	95708825	JGSOFAARFIQRDG-ZYLNGJIFSA-N	492.620	3.355	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccc2c(c1)OCO2)CC31CCN(C)CC1	95864686	WERODGWWYAGYGS-JOCHJYFZSA-N	463.578	3.428	0	1	JGAF	
CCc1ccc(C(=O)C(=O)N2[C@@H]3CCC[C@@H]2[C@H]2c4c(cc(OC)cc4OC)CCN2C3=O)cc1	100405928	VFIYIAGXMXFOIY-LGVFNWMJSA-N	462.546	3.338	0	1	JGAF	
O=C(O)CCC/C=C/C[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1CNC(=O)CNC(=O)CSc1ccccc1	100664997	SPDCRJBFMONBLH-UJQIMURKSA-N	460.596	3.006	0	1	JGAF	
CSC[C@@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149195303	WDQFEGUNHACAKX-CFLQYTFWSA-N	497.587	3.144	0	1	JGAF	
C[C@@H](N1CCc2cc(-c3cncnc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	169344473	DZIDAZNUIIVMCD-IQMFZBJNSA-N	468.533	3.409	0	1	JGAF	
Cc1cc(C)cc(CC(=O)N2CC[C@@]2(C)C(=O)N(CCC(N)=O)Cc2ccc(Cl)cc2)c1	205413303	HWZHNAOPOQCYSL-VWLOTQADSA-N	455.986	3.395	0	1	JGAF	
CC(C)CCCC(=O)N[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O	217106182	MOXUCVTYWCTBQD-BMJBQGFASA-N	454.611	3.076	0	1	JGAF	
O=C(O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)o1	220769479	GDGGTCQHKIXBCO-UHFFFAOYSA-N	461.316	3.259	0	1	JGAF	
Cc1c(Cc2cccc(N3CCCS3(=O)=O)c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12	299870620	WPYMJZJDTLFUJI-UHFFFAOYSA-N	456.520	3.293	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3c(Br)ccnc3[nH]2)C(C)C)cc1	586933940	ZSMAUAQHNNNDOR-INIZCTEOSA-N	480.388	3.032	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)[nH]c2c1	587038393	SHCMCIPPTTUSTG-CYBMUJFWSA-N	474.612	3.341	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H]([C@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12	587834795	SVZLDMUAEKJETO-FINNUEIOSA-N	472.351	3.346	0	1	JGAF	
COc1ccc(-n2c(-c3ccc(O)cc3)nc3c(NCCN4CCOCC4)nc(C)nc32)cc1OC	653912861	JXNHKZUNUFYGGP-UHFFFAOYSA-N	490.564	3.258	0	1	JGAF	
CN1CCN(C/C=C/C(=O)Nc2cc3c(Nc4ccc(Cc5ccccn5)cc4)ncnc3cn2)CC1	1772601944	NBXCNCMWLZADMG-GQCTYLIASA-N	494.603	3.496	0	1	JGAF	
C[C@H]1C[C@H]2CSC(=N)N[C@]2(c2nc(NC(=O)c3ccc(OC(F)F)cn3)cs2)CO1	1772604854	ZLZUHACSRMOLLV-LXIMFEHMSA-N	455.512	3.283	0	1	JGAF	
CN1CCC(N(C)C(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)c3ccccc32)CC1	13974600	PREJIFMOMIPRCX-FQEVSTJZSA-N	497.539	3.430	0	1	JGAF	
CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)C[C@H](CC(=O)O)C(=O)N(CCc1cccs1)C2	26497754	HYYAOBWADPQLAZ-HSZRJFAPSA-N	497.661	3.428	0	1	JGAF	
N=C(N)COc1cccc(CN2C[C@@H]3[C@@H](NC(=O)c4ccc(Cl)s4)C=CC[C@H]3C2=O)c1	28526975	OOJSRSLUMZHMDO-IKGGRYGDSA-N	458.971	3.049	0	1	JGAF	
CCCCn1c(=O)c2c(nc3n(Cc4cccs4)c(O)c(CCC)c(=O)n23)n(CCCC)c1=O	34108869	NHUDDUXLRSNANN-UHFFFAOYSA-N	485.610	3.341	0	1	JGAF	
Cc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)sc2c1	40896187	GGWUFIQXDXHGQJ-QGZVFWFLSA-N	475.611	3.224	0	1	JGAF	
COc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N(C)CCS(C)(=O)=O)ccc4c3c2)c1	68244843	MHNGIDGXPZWWAF-UHFFFAOYSA-N	479.558	3.212	0	1	JGAF	
Cc1cccc(N2CCN(C[C@H](O)CNC(=O)c3nc(C)n(-c4ccccc4F)c3C)CC2)c1C	72104844	LACMMHDNOBHVQF-JOCHJYFZSA-N	479.600	3.158	0	1	JGAF	
O=C(NCCCCc1nc2nc(N3CCC(O)CC3)ccc2[nH]c1=O)OCc1ccccc1Cl	82231580	XMQNDXGYMGDXAA-UHFFFAOYSA-N	485.972	3.182	0	1	JGAF	
CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C	82237194	QGKIORWQMSRTTP-NHCUHLMSSA-N	493.048	3.012	0	1	JGAF	
Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@@H]1CO	95675728	HMAQNEDPCLDOSX-FHLIZLRMSA-N	483.352	3.111	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc2OC[C@@H](C)NC[C@H]1C	95687380	CMLLQIMEAREFIZ-XCGNWRKASA-N	496.029	3.234	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)Cc1ccccc1	95702488	YBWXWYWEAHQIFE-FTRWYGJKSA-N	462.388	3.196	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@H]21	95888573	FYKALRNIYOTQTK-KJXAQDMKSA-N	469.582	3.112	0	1	JGAF	
CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCCN2CCN(C)CC2)c1	104233727	HIRYEDADPRTEOD-XNMGPUDCSA-N	494.636	3.330	0	1	JGAF	
CC(C)Oc1cc(OC(C)C)c2nn(CC(=O)c3cc(OCCO)cc(C(C)(C)C)c3)c(=N)n2n1	116061232	RPZDAHBVFSZFAF-UHFFFAOYSA-N	485.585	3.136	0	1	JGAF	
COc1cnc2c(c1)c(C(C)=O)cn2CC(=O)N1[C@H](C(=O)NCc2cccc(Cl)c2F)C[C@H]2C[C@H]21	148244972	HSJJWGBYHZCMLX-LPTQZCDUSA-N	498.942	3.346	0	1	JGAF	
CC(C)(C)C(=O)OC[C@H](CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1)Cc1ccccc1	149664594	FNIOXOFORLIYQS-FQEVSTJZSA-N	491.679	3.470	0	1	JGAF	
O=C(NCc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCC1CCNCC1)C21CC1	168596124	CCQQFIYVDFKLBI-DOIPELPJSA-N	472.427	3.010	0	1	JGAF	
Cn1cc(-c2cc3c(-c4ccc(Br)c(N5C[C@@H](N)C[C@@H](F)C5)n4)n[nH]c3cn2)cn1	205259611	ZIEHPJPLHNKHPZ-OLZOCXBDSA-N	471.338	3.058	0	1	JGAF	
CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NCCC(=O)O	210440542	RMZDNEFSCYWLFZ-UHFFFAOYSA-N	463.531	3.330	0	1	JGAF	
O=C1C(=O)N(CCCN2C(=O)C(=O)c3cc(Br)ccc32)c2ccc(Br)cc21	217399058	JLNHAVYZVLRLIK-UHFFFAOYSA-N	492.123	3.361	0	1	JGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](O)[C@H]2CC3=C4CC(=O)O[C@H](c5ccco5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O	263636279	DTWMLACXVXYHJD-ZTUXWKSBSA-N	486.561	3.127	0	1	JGAF	
COC(=O)C[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N12	962625160	BCJIWJOWBUNFND-CNVLFFCLSA-N	483.565	3.101	0	1	JGAF	
CCOC(=O)[C@]1(c2cccc(OC(C)=O)c2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962673566	UXYJHAXGFGFSSI-FTJBHMTQSA-N	462.502	3.065	0	1	JGAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@]2(N1)C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12	962951614	ICXNIBFFALAAFF-LMKMVOKYSA-N	464.591	3.463	0	1	JGAF	
CC[C@]1([C@@H](N=O)C(=O)OC)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12	963796779	UPPNIWCSDQNMGD-JYFHCDHNSA-N	493.516	3.366	0	1	JGAF	
C[C@H](C(=O)NCC(F)(F)F)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1	1772633036	OLKLBBLXUBLCAJ-XJKSGUPXSA-N	455.456	3.121	0	1	JGAF	
NC[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2cc(-c3ccccc3)no2)C1	1857543254	SDDQUVJQWJNKLP-HNNXBMFYSA-N	462.481	3.327	0	1	JGAF	
C[C@H](N=c1[nH]c(Oc2c(F)c(F)c(F)c(F)c2F)nc(=NCCN(C)C)[nH]1)c1cccc(F)c1	1857775169	FFERVKXZCPJIRC-JTQLQIEISA-N	486.420	3.489	0	1	JGAF	
CC[C@]1(C)C[C@H](OC(=O)CSc2nc(=N)[nH][nH]2)[C@@]2(C)CC[C@H](C)[C@@]3(CCC(=O)[C@H]23)[C@H](C)[C@@H]1O	2356427304	VUSKAKFAMMEXDX-ARVOYASZSA-N	478.659	3.440	0	1	JGAF	
CC(C)CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	2356463914	RIDRPFPARPSAFJ-IJEZIDCYSA-N	460.652	3.224	0	1	JGAF	
COc1ccc(OC)c(CCNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)c1	790982	KILBCIXNEMJZBF-VWNXMTODSA-N	496.608	3.033	0	1	JGAF	
NCCCNCCCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1	13492677	HWEXTFVHGUUGHA-VWLOTQADSA-N	468.642	3.129	0	1	JGAF	
COc1ccc([C@@H]2N[C@@](Cc3ccccc3)(C(=O)O)[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]32)cc1	13521857	DFZQJCZMGLIVBG-NLJXWPIHSA-N	486.524	3.220	0	1	JGAF	
CCCCc1nc2c(c3c1C[C@H](C)OC3)CN(S(=O)(=O)c1ccc3c(c1)OCCN3C)CC2	13817484	VKBRNWKVDNQXMB-KRWDZBQOSA-N	471.623	3.461	0	1	JGAF	
CC(=O)O[C@@H]1CC(=O)O[C@@H]2C[C@@H](CC/C(Cl)=C/C/C=C\1C)O[C@@H]2[C@H](O)/C=C(\C)CC(=O)O	13909225	OAWOFENLLWPBEQ-VXLXENEISA-N	470.946	3.412	0	1	JGAF	in-vitro
COc1ccc(-n2nc(C(=O)NCC(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)c3ccccc3c2=O)c(OC)c1	15879901	ZYSCSSCVRVBIIR-FIKGOQFSSA-N	492.576	3.074	0	1	JGAF	
CO[C@H](C)C(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1	29479062	APWFKJHKTFCPBN-HOBGCTPMSA-N	454.863	3.386	0	1	JGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)NC[C@@H]1CC(Br)=NO1)OCc1ccccc1	32303438	FGARZQSJAHGKBO-ROUUACIJSA-N	460.328	3.138	0	1	JGAF	
COC12CC3C[C@@H](C1)C(NC(=O)[C@@H](C)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)[C@H](C3)C2	35087376	RHLWLLOOQKGFSE-XHZDSONZSA-N	466.548	3.321	0	1	JGAF	
CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccc(F)cc4)ccc3N2C1	35952725	GJHKJQCTYJSQIH-KRWDZBQOSA-N	471.554	3.499	0	1	JGAF	
CCCC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@@H](O[C@@H](CC(C)=O)[C@@H]31)[C@](C)(CCC(=O)O)OC(=O)[C@@H]2C	40430154	BEFLHDZUKXCHNN-QGBDRUMESA-N	452.544	3.294	0	1	JGAF	
COc1ccc(CNC2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NC[C@H]2CCCO2)s1	45337293	YIZVTFRGADSMFS-LJQANCHMSA-N	479.668	3.065	0	1	JGAF	
O=C(N[C@@H](CCN1C[C@H]2CN(C(=O)c3cncnc3)C[C@H]2C1)c1cccc(F)c1)C1CCCC1	58498964	UGBWCBVBZPEFMN-ZDXQCDESSA-N	465.573	3.057	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H](C)N(C)C[C@H]1C	95688418	NQRVDZOPZOORAV-KHCICDEESA-N	453.583	3.304	0	1	JGAF	
COc1cccc(NC(=O)C[C@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)c1	95887977	PTZCLHRRZULPCZ-SFLYRZDNSA-N	493.560	3.453	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1Cl	100405970	YIBHQTIQLGZXPQ-WOIUINJBSA-N	468.937	3.429	0	1	JGAF	
O=C(CCCCCOc1ccc(OCc2ccccc2)cc1)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O	101068511	GKUGREUZPWAPEY-GBXCKJPGSA-N	472.490	3.362	0	1	JGAF	
Cc1cccnc1-c1cc(N2CCC(C(=O)N3CCN(c4ccc(O)nn4)CC3)CC2)ncc1Cl	146859391	KSZGOZCGYJBHDI-UHFFFAOYSA-N	493.999	3.166	0	1	JGAF	
Cc1cnc(-c2cc(N3CCn4cc(C(=O)N5C[C@H](C)N[C@@H](C)C5)nc4C3)ncc2Cl)c(C)c1	169342746	BTAYCTVTHRDDIF-ROUUACIJSA-N	480.016	3.453	0	1	JGAF	
COc1cc(/C=C/C(=O)NCCn2c(CN3CCOCC3)cc3ccccc32)cc(OC)c1OC	169347567	WICMILXIAHUZMK-CMDGGOBGSA-N	479.577	3.329	0	1	JGAF	
CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C4CC4)n3)c2)c2cncc(F)c21	207624104	WSUGIUCWNMZUKX-UHFFFAOYSA-N	476.512	3.241	0	1	JGAF	
COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(CC(=O)NC4CC(O)C4)CC3)cc12	226089575	LALJURXWRABUQR-UHFFFAOYSA-N	452.530	3.197	0	1	JGAF	
COC(=O)[C@@]1(CC[C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)CN(C(=O)OC(C)(C)C)CCC1=O	587392559	BTQREYPWDVJTMT-RPBOFIJWSA-N	474.554	3.451	0	1	JGAF	
CN1CCN(c2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2S(C)(=O)=O)CC1	587529464	AJHABLPOUAPLJV-HSZRJFAPSA-N	454.592	3.427	0	1	JGAF	
COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587530616	GDSSHIGPCNXVSB-GHTZIAJQSA-N	481.979	3.317	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(C)(=O)=O)cc2N2CCOCC2)N1	587849206	KISRKNMVEKAKKZ-ASSNKEHSSA-N	483.403	3.452	0	1	JGAF	
CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@H](c1cnc(OC)nc1OC)N2C(=O)OC(C)(C)C	962704997	IRMOZQFGJIQNAU-HOYKHHGWSA-N	473.501	3.374	0	1	JGAF	
CN1C(=O)C[C@@H]2CN[C@@H](c3cccc(C(=O)NCCNC(=O)OCc4ccccc4)c3)c3cccc1c32	963021574	GOHBOWFEBBYWMU-AMGIVPHBSA-N	498.583	3.486	0	1	JGAF	
COc1cccc(Cn2cc([C@@H]3c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)c3ccccc32)c1	963218855	JSKQNVFPAMGDLV-KYPHJKQUSA-N	481.556	3.269	0	1	JGAF	
CCOC(=O)CN1CCC2(CC1)c1c(C)cccc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C	963903902	KIZWPSOPGWFMLQ-LJQANCHMSA-N	460.571	3.486	0	1	JGAF	
C[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)CN1CCc2cccnc21	1772595706	PASAJVFOFJCKCD-MRXNPFEDSA-N	459.579	3.181	0	1	JGAF	
C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1ccc(S(C)(=O)=O)cc1	1772598794	DDTXJCHBNPVFCG-JXFKEZNVSA-N	452.573	3.460	0	1	JGAF	
COCC(F)(F)c1ccc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)nc1	1772599615	SWZKQMKJEIGPTJ-BLWXERESSA-N	483.566	3.420	0	1	JGAF	
C[C@H](N=c1[nH]c(Cl)nc2[nH]cnc12)C1=Nc2ccccc2S(=O)(=O)N1c1ccccc1	1857589941	PNLCPKQJASLOPM-LBPRGKRZSA-N	453.915	3.168	0	1	JGAF	
CCOC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(S(C)(=O)=O)cc1	1911586245	HWEPYGBSGLNFBC-UHFFFAOYSA-N	459.524	3.113	0	1	JGAF	
COc1ccc(C(=O)O[C@@H]2CN(C)CC[C@H]2c2c(O)cc(O)c3c(=O)cc(C)oc23)cc1OC	2356532627	RIKKYJZEZQRRQP-QVKFZJNVSA-N	469.490	3.175	0	1	JGAF	
CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@]2(C)[C@@H](OC(C)=O)[C@@H](O)C[C@@H](C)[C@]23C[C@H]1C(C)(C)O3	2356578143	GNIXJNFHLYMGRE-YCLZZENBSA-N	474.550	3.050	0	1	JGAF	
CO[C@@H]1[C@H](C)O[C@](C)(C[C@H](C)C=CC=C(C)[C@@H]2O[C@H](CC(=O)O)C[C@H](O)[C@@H]2C)[C@@H](O)[C@@H]1C	2356792788	GUKJHDZMKHWUBL-CRHNZPGBSA-N	454.604	3.334	0	1	JGAF	
Cc1ccc2c(c1)N(CC(=O)N(Cc1ccc3c(c1)OCO3)C[C@H]1CCCO1)C(=O)[C@H](C)O2	1362261	YJPHIGLAALIBEN-PKOBYXMFSA-N	452.507	3.045	0	3	JGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCO)cc1OC	4054945	SLNBGIGAEVZFHZ-MJGOQNOKSA-N	483.746	3.320	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(C)cc1C)C(=O)[C@@H]1CCCN21	8602808	HZGZZUPZOMGOSN-QFIPXVFZSA-N	484.622	3.288	0	1	JGAF	aggregator
Cn1c(=O)c2[nH]c(-c3cccc(OCC(=O)Nc4ccc(Br)cc4)c3)cc2n(C)c1=O	13678920	HFTMWCCNCRFCQF-UHFFFAOYSA-N	483.322	3.012	0	1	JGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)N[C@H]1c2ccccc2C[C@H]1O	13740241	HWGROABSIPVQIQ-YCSHWKNNSA-N	454.567	3.038	0	1	JGAF	
COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OCCCc2ccc(O)cc2)cc1O	13760684	PEHFMYWGWHPKOC-UHFFFAOYSA-N	466.442	3.316	0	1	JGAF	
CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CN2CCOCC2)c1	14974828	VKCVWIQVZOTIMF-UHFFFAOYSA-N	456.930	3.390	0	1	JGAF	
COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NS(=O)(=O)c4cccs4)C[C@@H]2C(=O)N3)cc1	25189757	OESGIPWPVNZILS-LAUBAEHRSA-N	497.598	3.328	0	1	JGAF	biogenic
O=C(O)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCCc1c[nH]c2ccccc12	26145654	YAZFQMGHZPMSNZ-QFIPXVFZSA-N	462.506	3.120	0	1	JGAF	
CCOC(=O)C1CCN(C[C@@H]2CN(c3ccc(C(=N)NC(=O)c4ccccc4)cc3)C(=O)O2)CC1	26495000	SASRHKIGLKFLSU-JOCHJYFZSA-N	478.549	3.042	0	1	JGAF	
O=C(O)C[C@@H]1c2ccccc2C(=O)N(CC(=O)NCCCNc2ccccn2)c2ccccc21	27519051	MGABKXUTZNZDBU-OAQYLSRUSA-N	458.518	3.267	0	1	JGAF	
CS(=O)(=O)CCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21	28338497	XQUUDEXSIANQJQ-UHFFFAOYSA-N	458.371	3.253	0	1	JGAF	
O=C(N[C@@H](CNC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O)OCc1ccccc1	28755605	CGSCSHWTEZCGFQ-QHCPKHFHSA-N	494.592	3.354	0	1	JGAF	
CC(C)(Oc1ccccc1OC(F)(F)F)C(=O)NC1[C@H]2CC3C[C@@H]1CC(S(N)(=O)=O)(C3)C2	28883458	KBPAWKAPWANKIO-SQBWKFEKSA-N	476.517	3.095	0	1	JGAF	
C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ccc(C(F)(F)F)cn1	40392990	DTBUEBKOQDXNFV-BXTJHSDWSA-N	459.534	3.336	0	1	JGAF	
O=S(=O)(CC1CC1)NCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N1CCOCC1)CC2	88261043	JMHXILDHAFXVDH-FTJBHMTQSA-N	454.636	3.489	0	1	JGAF	
COc1cc(CNC(=O)[C@@]2(Cc3ccccn3)OC(=O)N([C@H](C)c3ccccc3)C2=O)cc(OC)c1	96273453	PNGUYRQUMAWURL-DNOBIOAJSA-N	489.528	3.437	0	1	JGAF	
CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCCCN1CCN(C)CC1	104292480	XUIXDLKDBPMKOI-JWQCQUIFSA-N	474.646	3.471	0	1	JGAF	
Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(c3ncccn3)CC2)c(=O)n4C)cn1	118540951	WVOHESNLMJHDRK-UHFFFAOYSA-N	452.522	3.285	0	1	JGAF	
Cc1c[nH]c2ncnc(N3CCC(CN(C)C)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12	148274889	PUQFAZBAPCKZKN-UHFFFAOYSA-N	479.585	3.114	0	1	JGAF	
O=C(NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCOCC1)OCc1ccccc1	299828302	IVVHQGHTBRCHQP-HSZRJFAPSA-N	483.565	3.237	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC	299879111	KGFFMXSFBIXSDB-NUMUYFERSA-N	499.608	3.393	0	1	JGAF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)c(F)cc2[nH]1	586938511	WFBRRYANYPFYIS-CQSZACIVSA-N	480.370	3.463	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(Br)c(C)c3[nH]2)[C@@H](C)O)cc1	586939818	XIOZTRLYGAUTGA-DIFFPNOSSA-N	454.346	3.043	0	1	JGAF	
CC1=C(c2ccc3nc(Cc4csc(NC(=O)c5cccc(O)c5)n4)[nH]c3c2)NNC(=O)C1	587019613	PHJYDQNWCVNGJG-UHFFFAOYSA-N	460.519	3.324	0	1	JGAF	
CN1C=N[C@H]2[C@@H]1C(=O)N(CCCCc1cc3c4c(cccc4n1)C(=O)c1ccccc1-3)C(=O)N2C	587105486	AVUMZHJUIMJFBS-ILBGXUMGSA-N	467.529	3.331	0	1	JGAF	
CC(C)(C)OC(=O)NC1(c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)CCC(O)CC1	587237280	QDOWXJUGKSPKNL-UHFFFAOYSA-N	454.531	3.277	0	1	JGAF	
CN1Cc2c(C3=CCN(CCS(=O)(=O)N(C)C)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21	1772642419	KDEVBAKASDVLRI-UHFFFAOYSA-N	469.586	3.299	0	1	JGAF	
Cc1nccn1CCCNC(=O)/C=C/c1cn(-c2ccc(S(C)(=O)=O)cc2)nc1-c1cccnc1	1857765563	KXPXAWXSJBFALG-IZZDOVSWSA-N	490.589	3.062	0	1	JGAF	
COc1cc([C@@H]2c3cc4c(cc3C[C@H](COC(C)=O)[C@@H]2COC(C)=O)OCO4)cc(OC)c1O	2356553879	GLRUMQMKXILLFB-YIGJPRQDSA-N	472.490	3.185	0	1	JGAF	
CC(=CC(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](CC=C[C@H](C)[C@H](C)O)[C@H](O)[C@@H]1O	2356609697	KKMHFUKZHJOMJL-IRMULARKSA-N	484.630	3.381	0	1	JGAF	
CC(=O)O[C@@H]1[C@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)c1c(O)cc3cc(O)cc(C)c3c12	2356840471	MRESOSHWSCSTLC-OLLUBJOZSA-N	460.438	3.255	0	1	JGAF	
COc1ccc(Br)cc1-c1onc(-c2ccc(F)cc2)c1C(=O)NC[C@H](O)CO	773843	BXXCECCLTNFHLH-AWEZNQCLSA-N	465.275	3.002	0	1	JGAF	
CN(C[C@H]1COCCO1)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1	12078638	UYMTZXMRMQMSTO-FQEVSTJZSA-N	459.550	3.183	0	1	JGAF	
COc1cccc(C2=NO[C@@H](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1	13489866	TVXZGMANCOXBNP-OAQYLSRUSA-N	451.504	3.141	0	1	JGAF	
O=C1N(CCO)CCN1CCN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1	26667598	YIZGWMMUCQTBCT-ILBGXUMGSA-N	487.019	3.403	0	1	JGAF	
COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3ccc5c(c3)OCCO5)C4)c2c1	28817425	PIWVKKOYALRJEO-SFHVURJKSA-N	456.502	3.488	0	1	JGAF	
CC(=O)O[C@@]12C=C(C)[C@@H]([C@@H](C)C1)[C@H]1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]12	40900363	XBSXKHOEIJSSGQ-IIUZNUAHSA-N	493.648	3.103	0	1	JGAF	
Cc1cc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)ccc1C[C@@H](O)c1cccc(Cl)c1	40936279	FPYYVLYXWQZJPB-PKTZIBPZSA-N	456.970	3.388	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1	82197999	BVAQVYQRKBZXNL-JIXPZRSMSA-N	484.593	3.342	0	1	JGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C	82236546	UCGPMFCPODRVKB-FGSXEWAUSA-N	493.048	3.156	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2OC[C@H](C)NC[C@H]1C	95568421	COKDVTXOINHTAY-SYJLOODJSA-N	484.553	3.153	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95687737	VARUUMNPJRNSED-OSWQYVSFSA-N	481.593	3.220	0	1	JGAF	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCc3ccccc3)O[C@@H]1CO2	95891609	HUHJPZCCOOOXGB-NMVJMZGASA-N	493.604	3.411	0	1	JGAF	
CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95891772	IWVJBRANISMXQG-PAXLWEDBSA-N	488.491	3.126	0	1	JGAF	
NC(=O)[C@@]12CC3C[C@@H](C1)[C@H](OC(=O)N1CC[C@@H](Nc4ccc(C(F)(F)F)cn4)C1)[C@H](C3)C2	101371302	MREFPLHQTKDQLT-CREOVSTNSA-N	452.477	3.403	0	1	JGAF	
Cc1ccc(NS(=O)(=O)CCC(C)C)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12	166186175	MSDCOLRVNCOPGY-UHFFFAOYSA-N	484.630	3.011	0	1	JGAF	
NCCC[C@H]1N[C@@H](CNC(=O)c2ccc3ccccc3c2)CCN(Cc2cc(F)cc(F)c2)C1=O	206904986	SDKHRVBEXCSFAH-JWQCQUIFSA-N	480.559	3.346	0	1	JGAF	
CO[C@@]1(C[C@]23O[C@H]2CC[C@]24C[C@@]23[C@H](O)O[C@H]4c2ccoc2)C[C@H]([C@]2(C)C=CC(=O)O2)C(C)(C)O1	238768743	LEALZPORPKOXMU-VUSFITHGSA-N	472.534	3.397	0	1	JGAF	
CC[C@@H]1O[C@]2(C)[C@H](OC(C)=O)[C@]1(C)O[C@@H](/C=C/C=C/C=C/c1oc(=O)cc(OC)c1C)[C@H]2O	253947678	QXCOFYWOWZJFEA-XFLLXATMSA-N	460.523	3.100	0	1	JGAF	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@@H]1CN1C(=O)Cc2ccccc2C1=O	299847823	GMWABJAHJYXJEA-ZLNRFVROSA-N	460.530	3.229	0	1	JGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccc(F)cc3[nH]2)c1	586943602	AQHXBFJAZTXAIE-UHFFFAOYSA-N	450.923	3.313	0	1	JGAF	
COc1cc(-c2nc3c[nH]c(=N)[nH]c-3n2)ccc1OCC(=O)Nc1ccc(Br)cc1	586996634	XFYFKRQHLKJLKR-UHFFFAOYSA-N	469.299	3.173	0	1	JGAF	
O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2c(S)nc(S)nc2[nH]1	587109061	RKMBASFYMPXUJK-VIFPVBQESA-N	461.516	3.475	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(-c3nnc(NN)c4ccccc34)c(=O)c3ccccc23)c(O)c1	587665933	UMUUYXLMYNKIHA-UHFFFAOYSA-N	467.533	3.833	0	1	JGAF	
Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N3CCN(c4ncccn4)CC3)nc21	653844307	NCVGBBZCXRHSME-UHFFFAOYSA-N	468.348	3.419	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(CN(C=O)C=O)C1CCC(F)(F)CC1	963135265	DSLWZFWDQLAKGI-VFNWGFHPSA-N	487.525	3.025	0	1	JGAF	
C[C@@H]1COCCN1c1nc(N2CC[C@H]3COC[C@H]3C2)nc2[nH]c(-c3cccc4[nH]ccc34)nc12	1772625166	ZMPIPOHWMDLLKV-IXDOHACOSA-N	459.554	3.199	0	1	JGAF	
CN1CCN(Cc2nnc(-c3cc(S(N)(=O)=O)c(SCc4ccccc4)cc3Cl)o2)CC1	1772634618	LYCJNADQDGDVIR-UHFFFAOYSA-N	494.042	3.077	0	1	JGAF	
Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@]1(c2ccccn2)C[C@H](O)[C@H](O)C1	1772655873	QOMNPOOHTGBIQZ-ZJZZYZHZSA-N	494.498	3.036	0	1	JGAF	
Cc1nc(CN(C)CCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)no1	1857590086	PILGZDJRETUASJ-UHFFFAOYSA-N	469.596	3.218	0	1	JGAF	
C[C@@H]1[C@H](O)CC[C@@H]2C[C@@H](CCCCCCC[C@@](O)(CNC3(C)CCNCC3)CC(=O)O)CCN21	2356294479	CACLTIHDCJWARI-HXJNDQHYSA-N	481.722	3.278	0	1	JGAF	
CCOC(=O)CC[C@]1(C)[C@H](C(C)(C)O)[C@H](O)C[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@H]21)C(=O)OC4	2356789930	DWQVPHNYCYVOIZ-HJFWRJSLSA-N	490.593	3.485	0	1	JGAF	
CC(C)[C@@]12CC[C@@]3(C)[C@@](O)(CC[C@]4(C)Oc5cc(O)c6c(c5C[C@]43O1)[C@H](O)[C@H](C)OC6=O)O2	2356817291	DJKJZONOTLNZPL-XTCQEEDLSA-N	460.523	3.099	0	1	JGAF	
CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(F)cc2Cl)C1	4045450	GUTKCQXXGXTNKF-HYVJGQCMSA-N	472.948	3.374	0	1	JGAF	
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1cccc(Cl)c1	13579374	VWAJDWSLISCZOZ-UHFFFAOYSA-N	468.291	3.465	0	1	JGAF	
Cc1ccc(S(=O)(=O)NN[C@H]2Oc3cc4c(cc3[C@H](c3ccccc3O)[C@H]2C)OCO4)cc1	17252800	PLWJNYSOUXYBJD-BDJFWFNGSA-N	468.531	3.399	0	1	JGAF	
COC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CC(=O)c1cccc(Cl)c1	27564282	CAAFTUMNNOOJLS-ITGRUUGBSA-N	450.959	3.477	0	1	JGAF	
CC(C)Oc1ccccc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1	28529905	GUCRUSFOVGPMOS-UHFFFAOYSA-N	467.639	3.055	0	1	JGAF	
CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)cc1	28895102	FRLHVSYQUWWEIJ-IEBWSBKVSA-N	487.940	3.025	0	1	JGAF	
COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C[C@H]4CCCO4)CC(=O)N32)cc1OC	43741782	TXVZHBNWNQOCHR-HIIGZGGBSA-N	475.545	3.049	0	1	JGAF	biogenic
O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNC[C@@H](O)C(F)(F)F	71315890	HSJUMDPVHRNNSM-IJEWVQPXSA-N	495.420	3.407	0	1	JGAF	
N=C(c1ccccc1)[PH](O)(O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	80315092	MFUIAZUJBNTUMG-GOTSBHOMSA-N	480.501	3.247	0	1	JGAF	
COc1cc2nc(NCCc3ccc(S(N)(=O)=O)cc3)nc(NCC(C)C)c2cc1OC	82128010	WGJAYZRWNNNJCG-UHFFFAOYSA-N	459.572	3.017	0	1	JGAF	
CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN2c2nc(-c3ccc(NC(C)=O)cc3)cs2)CC1	82194247	GWSKRDVSOFGINM-NRFANRHFSA-N	485.610	3.474	0	1	JGAF	
CCCCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(F)c(N3CCC(C(N)=O)CC3)cc21	84669988	GTRIWNJAIYUXNO-UHFFFAOYSA-N	468.529	3.165	0	1	JGAF	
O=C1CC=C(C2=C(O)C(=O)O[C@]23Cc2ccc(cc2)Oc2cc(ccc2O)CCOC3=O)C=CO1	85835218	FKQNYEXLUKHOFA-AREMUKBSSA-N	476.437	3.321	0	1	JGAF	
COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CCn2cc(-c3ccccc3OC)nn2)O[C@H]1CO	95906599	RQHBGYFBWJICEJ-IQOKHDRSSA-N	481.553	3.083	0	1	JGAF	
Cc1nn(-c2cc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c(F)cc2Br)c(=O)n1C(F)F	103210833	YJIXPRMTTXCFOV-AOOOYVTPSA-N	473.249	3.319	0	1	JGAF	
CCCCNc1ncc(-c2ccc(CN3CCN(C)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1	103242274	XYSYRHAUHUPOHK-OYRHEFFESA-N	453.635	3.213	0	1	JGAF	
Cc1csc([C@@](C)(O)c2nnc(NC[C@@H]3CN(Cc4c(F)cccc4F)C(=O)O3)s2)n1	103283540	CYBRTJWKDSMQDV-NSPYISDASA-N	467.523	3.270	0	1	JGAF	
COCCN1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1	117687029	WTGAVGFXQHPYCN-UHFFFAOYSA-N	473.585	3.397	0	1	JGAF	
O=c1[nH]c(=O)c2cc(-c3[nH]ncc3CN3[C@H]4CC[C@H]3CN(c3ccc(C(F)(F)F)cn3)C4)ccc2o1	144037441	PVMYCDZMJCLKSL-IRXDYDNUSA-N	498.465	3.138	0	1	JGAF	
O=C(N[C@H]1COCCN(CCc2cccc(F)c2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1	205010884	DNCSUFJPKLNWRI-JOCHJYFZSA-N	459.525	3.437	0	1	JGAF	
CC(C)N1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nc2)CC1	221166622	ZPIDHGGDZDTVCL-UHFFFAOYSA-N	460.586	3.113	0	1	JGAF	
CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=C[C@@](C)(O)C[C@@H](C)CC=C[C@H]3[C@@H]1O	299808016	FMVOQLPSYHHBLW-VZRFTWLZSA-N	465.590	3.246	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)[C@H](O)c2ccccc2)N(C(=O)c2cccnc2SC)C1	299884364	SXGMXYUEJWDMES-IYERYRBDSA-N	471.623	3.442	0	1	JGAF	
COc1nc(-c2cccc(OC)c2C(C)(C)O)nc(=NCCc2ccc(OC(F)F)cc2)[nH]1	473179597	XJOQISHBIHHUFN-UHFFFAOYSA-N	460.481	3.461	0	1	JGAF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C(F)(F)F)ncc2[nH]1	586939059	ZBACVTWYNDFQPZ-GFCCVEGCSA-N	496.920	3.084	0	1	JGAF	
O=S(=O)(c1ccc2nc(-c3csc(Nc4cccc5ncccc45)n3)[nH]c2c1)N1CCOCC1	587018299	VMKRQHFITJERLM-UHFFFAOYSA-N	492.586	3.999	0	1	JGAF	
Cc1c(Br)cc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2c1C	587186230	RYUJEPLAQDMOOM-UHFFFAOYSA-N	475.084	3.490	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(N3CCN(C)CC3)c(S(C)(=O)=O)c1)CC2=O	587489551	VFMCPKQVCDNTOX-JOCHJYFZSA-N	458.580	3.207	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(C)(=O)=O)cc2N2CCN(C)CC2)N1	587849723	NHUAILIXCDJTRX-JLCFBVMHSA-N	496.446	3.367	0	1	JGAF	
CCN1C=C(C(=O)OC)[C@@]2(N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2ccc(C)nc21	962698376	HDHUZXJIMZEKJV-PGRDOPGGSA-N	479.430	3.287	0	1	JGAF	
COc1ccc(-n2nc(-c3ncnn3C)c3c2CCN(c2ccc(N4CCCCC4=O)cc2)C3=O)cc1	1772598112	WPEONDFNUHXSBN-UHFFFAOYSA-N	497.559	3.396	0	1	JGAF	
CCOC(=O)c1cc(OC)nc(-c2nc3nc(N4CCC[C@@H](C(=O)N5CCCC5)C4)ccc3[nH]2)c1	1772624013	LFPGWJFWZNQYOL-MRXNPFEDSA-N	478.553	3.044	0	1	JGAF	
O=C(c1n[nH]c2c1CCN(C1COC1)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1	1772624756	NGTQEUNANAMCJQ-UHFFFAOYSA-N	470.442	3.483	0	1	JGAF	
Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NC[C@@H](C)O)c12	1772627740	VGQRJQIWVFRKJQ-HUUCEWRRSA-N	489.573	3.444	0	1	JGAF	
COc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)ccnc2c1	1857559750	NJJQIQZQOUGMTG-ZBFHGGJFSA-N	474.487	3.359	0	1	JGAF	
O=C(CCc1ccc2nc(O)oc2c1)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1	1857574949	RXQRKTRNQXXVJE-UHFFFAOYSA-N	455.518	3.420	0	1	JGAF	
CCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(F)cc3Cl)CCC(F)(F)CC2)CC1	1857587535	UNBWQTFUAKSCRQ-UHFFFAOYSA-N	481.968	3.124	0	1	JGAF	
CCC(=O)c1c(O)c(C[C@@H]2C(=O)[C@H](C(=O)CC)C(=O)C(C)(C)C2=O)c(O)c2c1OC(C)(C)C=C2	2356319738	BZUFZVRJISCZEM-KDOFPFPSSA-N	470.518	3.376	0	1	JGAF	
COC(=O)CN1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@]32C)C1=O	2356801467	RNMGZYWEQZGKMK-IXWWMDHCSA-N	457.567	3.428	0	1	JGAF	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1	1380529	BBPYTIMGEDRPRJ-UHFFFAOYSA-N	468.457	3.247	0	3	JGAF	
CCCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(CN)cc2)C(=O)N(C)C2CCCC2)cc1	26573255	OCNNJTUMWFGWAC-DEOSSOPVSA-N	457.640	3.388	0	1	JGAF	
C/C(=C/[C@@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@H]1OC(=O)/C=C\CC/C=C\C=C/[C@@H]1C	33954401	OYOKHBHOTQDIPM-ZIMMQNQUSA-N	457.567	3.342	0	1	JGAF	in-vitro
CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3OCC)CC2)sc2c1CCN(C)C2	49048661	TVFRNMRMHDBNRK-UHFFFAOYSA-N	486.638	3.072	0	1	JGAF	
COc1cc(-c2nc(NCCNC(C)=O)ncc2C(=O)N[C@@H]2CCCC[C@@H]2C)cc(OC)c1OC	82143558	IPLLSZSCYKHWMY-HNAYVOBHSA-N	485.585	3.026	0	1	JGAF	
O=C(NCc1ccccc1F)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	82196946	KVRRMZJMAACBLO-ZJSXRUAMSA-N	462.525	3.165	0	1	JGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C	82237155	MJORBKKEXZLHCD-ZFGGDYGUSA-N	486.657	3.120	0	1	JGAF	
N[C@@H](CC(=O)NC1(c2cccc(-c3nccs3)c2)CCS(=O)(=O)CC1)Cc1ccccc1F	95563081	JQUNNDDARUODTO-HXUWFJFHSA-N	487.622	3.429	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C(=O)C1CCC1	95701450	KPINVLYUEKWZEH-GLDPYIMESA-N	486.634	3.381	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCc3ccccc3)O[C@H]1CO2	95888281	QIJXMYWWFUKJJH-BKULYWANSA-N	479.577	3.165	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@@H]1O2)NC1CCCC1	95902110	GFIPGJIGSRXJBU-USHXRURQSA-N	457.571	3.148	0	1	JGAF	
CCOC(=O)[C@H]1[C@H](c2ccc(OC)cc2)c2c(nn(-c3ccccc3)c2O)C[C@@]1(O)OCC	102958878	QBHKFWZGMORRNO-QFZWGZQFSA-N	452.507	3.179	0	1	JGAF	
NC(=O)c1cc(N2CCN(C3=NCCCN3)CC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1	114591722	AUDSKFDBDWTLMK-UHFFFAOYSA-N	474.540	3.250	0	1	JGAF	
COc1cc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)C3)n2)cc(OC)c1OC1CCOCC1	141902973	VMCYYSDFUKICIM-MRXNPFEDSA-N	479.533	3.387	0	1	JGAF	
CCN(CCNC(=O)OC(C)(C)C)C(=O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F	148066510	URPNGWQCUXNVCO-UHFFFAOYSA-N	472.561	3.365	0	1	JGAF	
COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CN(C)C)CC2	169329121	HQMCLSQDPUGEOS-INIZCTEOSA-N	476.957	3.067	0	1	JGAF	
CN[C@H](c1cccnc1)c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1	587227197	WKTSPXSEJXXAKW-AREMUKBSSA-N	483.620	3.309	0	1	JGAF	
COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1	587392857	DXDFGFFEPGRKHH-MCFFVMPBSA-N	454.523	3.307	0	1	JGAF	
COC(=O)[C@@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587440433	ZREGHUSNNPASRS-IAIFEWERSA-N	487.549	3.351	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)[C@@H](C)N3CCOCC3)c(=O)c3ccccc23)cc1OCC	587669718	MVKYDLVYFFZRHL-QGZVFWFLSA-N	451.523	3.222	0	1	JGAF	
CCOCCOCc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	587778754	OTUQZNZHGULYCI-UHFFFAOYSA-N	462.489	3.039	0	1	JGAF	
CCOC(=O)[C@]1(CC(=O)c2cccc(OC)c2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962662839	IWGLHMVZSJRSAC-SXOMAYOGSA-N	476.529	3.373	0	1	JGAF	
CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccn2)NC(=O)c2ccc(F)cc2)cc1	1857599514	OOFKDDOURVXYKY-QFIPXVFZSA-N	498.580	3.277	0	1	JGAF	
CC(=O)N1CCC(N[C@@H]2CC(C)(C)[C@@H]3C[C@](C)(O)CC[C@@]32CCC(=O)NCc2cccnc2)CC1	2356837549	LKTAUTNEYUIYOU-COHKGRJRSA-N	484.685	3.415	0	1	JGAF	
COc1cc2c(cc1OC)[C@@H](C(=O)N1CCN(c3ccccn3)CC1)[C@@H](c1cccs1)N(C)C2=O	4034574	BOQOLSYFGOITFG-DNQXCXABSA-N	492.601	3.420	0	3	JGAF	
COc1cc2c(cc1OC)[C@@H](C(=O)Nc1ccc3c(c1)OCCO3)[C@@H](c1cccnc1)N(C)C2=O	4056961	KHRYCVGPQFKQAY-DNQXCXABSA-N	475.501	3.419	0	3	JGAF	
CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]31)N2C(=O)c1ccc(C(C)(C)C)cc1	61949139	VFJVJIVEKZWFGC-CPVANYHMSA-N	487.600	3.231	0	3	JGAF	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC	4049682	NGCKRNPGMARIMB-MXKPZRPRSA-N	454.523	3.224	0	1	JGAF	
COc1ccc(OC)c(CNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc23)c1	8583366	WKFHLXQMLSITSN-MRXNPFEDSA-N	499.589	3.038	0	1	JGAF	
COc1ccc(OC)c(NC(=O)CC(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)c1	8610393	WKKDUZWAWJATLN-UHFFFAOYSA-N	450.495	3.107	0	1	JGAF	
COCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C	14967535	GAQKDGUJLINCJE-KAMZKSLDSA-N	496.689	3.182	0	1	JGAF	
CC(C)Cn1c(=O)n(-c2ccccn2)c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc21	26153021	XMELWNKIPIWBTE-UHFFFAOYSA-N	454.328	3.280	0	1	JGAF	
CC(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3C[C@H]2C[C@@H]2C)cc1	27309214	JRQFRWBMFDFEER-HNAYVOBHSA-N	475.524	3.279	0	1	JGAF	
CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)CC(=O)c1ccccc12	27736673	JPJRROFHDFFNIP-HSZRJFAPSA-N	472.589	3.079	0	1	JGAF	
CN1CCC[C@@H](NC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1	27996542	ODSKKJCPOZPDDF-ZJSXRUAMSA-N	454.018	3.344	0	1	JGAF	
Nc1cnc2cccc(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)n12	29055794	YRNNBJFQIZNYDH-UHFFFAOYSA-N	498.008	3.236	0	1	JGAF	
COc1cc(C(=O)O[C@H]2C[C@H]3[C@H](OC(=O)c4ccccc4)C[C@@H](C2)N3C)cc(OC)c1OC	31501172	KLRFPOWAXHODOU-YSTOQKLRSA-N	455.507	3.330	0	1	JGAF	
CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3cccs3)[C@H](O)CC[C@H]2[C@]1(C)CO	43553896	OELSAFYGPQJQQU-ZWALLPKMSA-N	466.644	3.445	0	1	JGAF	biogenic
CO[C@@H]1CC2(CCN(c3ccc(C(=O)NC[C@@H](O)c4ccccc4)nn3)CC2)Oc2ccccc21	45347342	RJTHOZRLXMDNHA-ISKFKSNPSA-N	474.561	3.449	0	1	JGAF	
CCCCN1C(=O)[C@H](CC(=O)O)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2	53244167	PQDGHEFJNAQBCC-QHCPKHFHSA-N	479.577	3.415	0	1	JGAF	
CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C(=O)C1CC1	71280963	YCWPQNHDHFJZKK-SANMLTNESA-N	460.486	3.071	0	1	JGAF	
CCCC(=O)c1c2c(nc3ccc(OC)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C[C@]3(O)CC	71295949	VBMAERDNXUIPAC-AREMUKBSSA-N	462.502	3.461	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCO)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1	82214149	FGINKQYBBVCBJZ-SBRILSLFSA-N	466.578	3.127	0	1	JGAF	
CCCn1cc(C(=O)NCc2ccccc2)c(=O)c2cc(F)c(N3CCC(C(N)=O)CC3)cc21	84671328	KJSQUHGCTONULP-UHFFFAOYSA-N	464.541	3.182	0	1	JGAF	
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2cc(C)ncn2)C3)cc1	95587939	JFXLXTLDGUAURJ-SFHVURJKSA-N	488.596	3.171	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccn1)[C@@H](C)CO2	95688246	CVXZYPWLHKSGAR-IMWIBFENSA-N	468.598	3.436	0	1	JGAF	
Cc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95729995	AEBIAWZHDKLWPF-IMWIBFENSA-N	486.634	3.299	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CC3)CC[C@@H]21	95793531	OGKAQNPJNGQEKV-SSPYTLHUSA-N	495.551	3.375	0	1	JGAF	
CCCNC(=O)N1CC2(C1)CN(Cc1cccc(OC)c1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	95865589	KZIDXGDKWGRCPF-QHCPKHFHSA-N	478.593	3.407	0	1	JGAF	
COCC(=O)N1CC2(C1)CN(Cc1cccc(Cl)c1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	95865838	STGHCIGDQPEIEX-OAQYLSRUSA-N	469.969	3.106	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1F	95899763	FVSXWSDVGHMFPH-YKNOVDGGSA-N	491.519	3.174	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccnc1	95900581	OBJFROVCRIKTIC-FWSIMYTDSA-N	494.592	3.237	0	1	JGAF	
O=C(O)CCc1ccccc1C[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1c1nc(C(=O)NCCCCCO)co1	100756794	APMBRCHHELJNLE-XHRGMSINSA-N	456.539	3.088	0	1	JGAF	
COC(=O)[C@H](NC(=O)C[C@@]12C[C@@H](C)C[C@H](O1)[C@H]1O[C@]3(C[C@H]1O2)NC[C@H](C)C[C@@H]3C)c1ccccc1	101402835	BTQNBSWHFDSMEU-QWKGMHITSA-N	486.609	3.068	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(OC(F)(F)F)c4)c3)nc2n(CC)c1=O	115153168	GIQNDKZFMBWVIF-UHFFFAOYSA-N	486.454	3.130	0	1	JGAF	
CN(CC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	140411026	GLXHNAZMDCSTOV-DEOSSOPVSA-N	457.525	3.312	0	1	JGAF	
O=C(/C=C/c1coc2ccccc2c1=O)N1CCN(C(=O)/C=C/c2coc3ccccc3c2=O)CC1	169318385	JKWBCMBRRXLMCW-WGDLNXRISA-N	482.492	3.297	0	1	JGAF	
O=C(O)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H]2[C@@H](c3ccccc3)c3sc(O)nc3S[C@@H]21	195437488	RWVOQWRAWNRIMW-DFMZIWGWSA-N	470.572	3.187	0	1	JGAF	
O=C(O)CNc1cccc(CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cccnc2)n1	198845817	IHJDAYWZMMEHTO-UHFFFAOYSA-N	480.468	3.383	0	1	JGAF	
O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1	210434177	CIBWYTMCIOOBKI-QKDODKLFSA-N	497.595	3.295	0	1	JGAF	
CCCc1nn(C)c2c(=O)nc(-c3cc(OCc4ccc(C(=O)NO)cc4)ccc3OCC)[nH]c12	224513240	QMEBYZXYUDTQFQ-UHFFFAOYSA-N	477.521	3.373	0	1	JGAF	
COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cccc(S(N)(=O)=O)c3[nH]1)C(=O)OC2	586915918	SLHMKUHTISYRDC-KPKJPENVSA-N	471.535	3.025	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)[nH]c2c1	586921982	JMHNCBORXABPTK-UHFFFAOYSA-N	461.609	3.146	0	1	JGAF	
O=C(O)c1cc(Br)cc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc12	586946799	PVSXMNGBCXWBKG-ZDUSSCGKSA-N	480.340	3.148	0	1	JGAF	
COC1CCC2(CC1)NC(=O)[C@](O)(c1cc(C)ccc1C)[C@]21CC(=O)c2cc(C)cc(N)c2O1	587398901	GKYJOFFVKWSWLT-SCWZWCFPSA-N	464.562	3.243	0	1	JGAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O)[C@@H](C2)C3=O	587450642	NVLLFNKQVZLVLB-SIBVEZHUSA-N	474.421	3.481	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(CC[C@@H](C)CC(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587962628	HQKFWLJWQGVEPW-OAHLLOKOSA-N	497.577	3.205	0	1	JGAF	
COC(=O)c1c(C(F)(F)F)[n+](=O)c2ccc(N3CCN(c4ccc(F)cc4)CC3)cc2n1O	653702297	RPFIPTMKWAMQJR-UHFFFAOYSA-N	467.399	3.064	0	1	JGAF	
COc1cc([C@@H]2NC(=O)N(C)C3=C2[C@]2(CCC3)N[C@H](C(=O)O)Cc3cc(F)ccc32)ccc1O	962898898	PDTVBCPKLBRLGR-QOKIKDITSA-N	467.497	3.168	0	1	JGAF	
CCc1ccc([C@@]2(CN3CCOCC3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1	962970335	GJYCCTWLKFXEGV-AUSIDOKSSA-N	450.913	3.355	0	1	JGAF	
Cc1ccc2c(c1)C(=O)C(=O)N2CCN1CCN(NCc2ccccc2OCc2ccccc2)CC1	1772577282	MIQCSJKUKHKRGU-UHFFFAOYSA-N	484.600	3.426	0	1	JGAF	
CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccccc4OC(F)(F)F)C3)n2)c1	1772610569	YZTIOZOJVVMEOU-UHFFFAOYSA-N	460.416	3.141	0	1	JGAF	
CCc1ccc(Cc2cc([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c3c(c2Cl)C[C@H](C)S3)cc1	1772653415	ZQHKBHLGJODSHP-MEUKQPLLSA-N	465.011	3.045	0	1	JGAF	
Cc1c(C(=O)N2CCc3nc(-c4ccc(Cl)cc4)sc3C2)cnn1-c1nc(=O)c2cccn2[nH]1	1857608483	BXCAGETWQSFLOR-UHFFFAOYSA-N	491.964	3.492	0	1	JGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(CC(=O)O)cc2)n1)[C@@H](CC)N(O)C=O	1857612113	HKZWVYVISBVNTQ-NFBKMPQASA-N	498.580	3.002	0	1	JGAF	
COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@](C)(CC[C@]4(O)C(C)(C)[C@@H](O)CC[C@@]42C)O3)cc1	2356414873	UAHDIKFHLMWTTE-LRQPEXKUSA-N	470.562	3.452	0	1	JGAF	
CCCCC[C@H](O)C=CC=CC=CC=C[C@H](SC[C@@H](N)C(=O)O)[C@H](O)CCCC(=O)O	2356573357	KVXVULITEYDTNN-BQJUDKOJSA-N	455.617	3.282	0	1	JGAF	
CCCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCN4[CH]NC=C4)c12)OC(C)(C)CC3	2356858129	SBKYHSPRXWQEKI-UHFFFAOYSA-N	454.547	3.230	0	1	JGAF	
CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(OC)cc3)C(=O)[C@]12C	15936678	MFDUAYMXNZHZDI-QNGCPFJASA-N	466.490	3.174	0	3	JGAF	
C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Br)cc2)CCN1C(=O)CCC1CCCC1	61902863	ZSAZJNACPLUEFN-IBGZPJMESA-N	457.390	3.215	0	3	JGAF	
CC1(C)C[C@@H](NCCCN2CCCC2=O)c2cc(C(=O)NCc3ccccc3N)ccc2O1	2488182	SFMRWGPTFZYAHQ-JOCHJYFZSA-N	450.583	3.403	0	1	JGAF	
CCN(CC)CCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	4049123	XGZHIQUHLUNFSI-IRLDBZIGSA-N	455.555	3.262	0	1	JGAF	
NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)CCNC(=O)c2ccc(Cl)s2)cc1	28381681	FCPOJRLQTNEPSJ-UHFFFAOYSA-N	463.968	3.475	0	1	JGAF	
N=C(N)NCCC[C@@H](NC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)NCc1ccc(C(F)(F)F)cc1	38149849	AKFNZWADMIAXFH-GOSISDBHSA-N	492.477	3.004	0	1	JGAF	
COC(=O)[C@H](NC(=O)N[C@H]1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1)c1ccccc1	45335232	NYSLHIDXFKKEHU-PZJWPPBQSA-N	464.501	3.152	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C(=O)NCc3ccccc3N)C(C)C)cs2)c1	82082053	MDPFKDLKICJUPD-NRFANRHFSA-N	468.579	3.480	0	1	JGAF	
CCCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	82209682	KCIOTMFMGGPYPU-PKTZIBPZSA-N	473.614	3.396	0	1	JGAF	
CCCCOCCCNC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1ccco1	82214039	AAHWMGLPTAADGW-FCHUYYIVSA-N	458.555	3.411	0	1	JGAF	
O=C(NCC[C@@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)Nc1ccc(F)cc1	95605774	SMCSLAAODNPEPX-ILZDJORESA-N	466.460	3.346	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(C(=O)C2CCC2)C[C@H]1C	95687508	XOYCUMRBFCIHGV-STSQHVNTSA-N	488.629	3.349	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1cncnc1)[C@H](C)CO2	95691526	XOGLRDBIQQOPTC-GLDPYIMESA-N	483.613	3.221	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)NC1CCCC1	95701058	FLFOCUKVXIAPIR-IXFSTUDKSA-N	470.614	3.453	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)c1ccc(F)cc1	95702445	KXUIKPLCDBFJBJ-LLJLJFOGSA-N	492.551	3.275	0	1	JGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccccc1)O2	95819391	ZPQZMRPPCAYKJS-ISJBWFOZSA-N	496.652	3.498	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CC3)CC[C@@H]21	95887950	NQQWYEVBBHLDPR-HARLFGEKSA-N	497.617	3.226	0	1	JGAF	
COc1ccc2c(c1)CCC1=C2N=C2SC(S(N)(=O)=O)=NN2[C@H]1c1ccc(OC)c(OC)c1	96907275	GQBXPHIEOFDGIN-FQEVSTJZSA-N	486.575	3.089	0	1	JGAF	
CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCCNC(=O)c1ccccc1	96940400	ZOOBUXABAPLWAT-UHFFFAOYSA-N	480.540	3.136	0	1	JGAF	
CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(Br)co1	101134605	UNUGDTFIICVXIP-GFCCVEGCSA-N	462.300	3.352	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1C(=O)OCC(=O)N1c2ccccc2C[C@H]1C	101474188	RNBFWIAQXHEEHD-KOFWKCOMSA-N	470.522	3.241	0	1	JGAF	
COc1ccc([C@@H]2[C@@H](C)C(=O)C[C@@H](c3ccc(F)cc3)N2C(=O)CN2CCN(C)CC2)cc1	169352130	ULAASSRFKIMNFQ-WMDMVVLCSA-N	453.558	3.302	0	1	JGAF	
O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC[C@]4(CCOC4)C3)cc2)C1	169701423	VTIAMYXEPIRONC-SANMLTNESA-N	460.534	3.252	0	1	JGAF	
Cc1nc2ccccc2n1Cc1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1	299807081	KJYDXXNJBFGFGQ-VPOPLMJOSA-N	452.514	3.091	0	1	JGAF	
COc1ccc(-c2nnc(-c3ccc4nc([C@@H](C)NS(=O)(=O)c5cnn(C)c5)[nH]c4c3)o2)cc1	586936922	BOTDZKNJIJPEDX-CYBMUJFWSA-N	479.522	3.062	0	1	JGAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(C)c(C)c(Br)cc4[nH]3)cc2)CC1	586956588	OWHFEAGZBWQJEL-UHFFFAOYSA-N	491.411	3.462	0	1	JGAF	
CCn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)n3nc4cc3Oc3ccc(F)cc3-4)C2)c(C)n1	587874709	AQCOUXVVWZMBFO-CQSZACIVSA-N	459.503	3.061	0	1	JGAF	
CCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12	653722466	NKZCFKIXLPKPEE-NRFANRHFSA-N	463.509	3.310	0	1	JGAF	
CN1C(=N)N[C@](C)(c2sc3c(-c4ccc(-n5nccn5)cc4)nccc3c2Cl)CS1(=O)=O	1772651794	KTWWSGHHEGKDGG-FQEVSTJZSA-N	487.998	3.212	0	1	JGAF	
COc1ncccc1C(=O)Nc1cnc(C(N)=O)cc1N1CCC(Oc2ccc(F)cc2F)CC1	1857558996	QQHFOIVNFOABGX-UHFFFAOYSA-N	483.475	3.162	0	1	JGAF	
C[C@H](C[C@H](O)CC(C)(C)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356285131	OXSBBBPDYVCAKC-HHIKNKFVSA-N	452.676	3.496	0	1	JGAF	
C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)NC3CC3)c3[nH]c(=NCc4ccccc4)sc3C[C@@H]12	2356639506	SUPXSJCACMJJGY-KHVGEYPHSA-N	469.651	3.261	0	1	JGAF	
O=C1Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)c3cnccn3)C[C@@H]12	4236044	CNJQLSZDTKJTER-FQEVSTJZSA-N	481.434	3.081	0	1	JGAF	biogenic
C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1cccc(C(=N)NN)c1	13487196	KPJFQJYVIYNRTA-FYJGNVAPSA-N	485.516	3.268	0	1	JGAF	
C[C@@H](O)CNc1nc(NCc2ccccc2)c2nc(NC[C@@H](C)O)nc(NCc3ccccc3)c2n1	13583309	WVWGRGFLLQFZMT-QZTJIDSGSA-N	488.596	3.229	0	1	JGAF	
CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCNC1	28818471	AZUPVGFTZXWNOW-IRXDYDNUSA-N	457.987	3.439	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@H]2CCN(CCNC(=O)Nc3cc(C)nc4ccccc34)C2)cc1	34377196	IESIXTCSBQUUSJ-IBGZPJMESA-N	467.595	3.026	0	1	JGAF	
CCCC(=O)O[C@@H]1[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2CC[C@@H](C(=O)OC)[C@H]3C(=O)OC[C@]32[C@@H]1O	34746128	FVYKZJILPRRMGC-MXZQBYSDSA-N	450.572	3.264	0	1	JGAF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)CC(N)=O)[nH]c3ccc(Br)cc23)c1	40395777	RAIITPDNSBACNY-CYBMUJFWSA-N	492.395	3.374	0	1	JGAF	
O=C(Nc1cc(-c2cc3c([nH]2)[C@@]2(CCNC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1	73223534	FTVRHNVXLBYVGQ-JOCHJYFZSA-N	471.439	3.202	0	1	JGAF	
COC(=O)c1ccc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2CCNC(C)=O)cc1	82187176	WFXFJRWZMLEFFC-UHFFFAOYSA-N	476.512	3.210	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95708571	NHDNOGXITBUFHL-GSHUGGBRSA-N	478.586	3.130	0	1	JGAF	
Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1ccncc1)O2	95708949	ITUSFDYBSKXPKS-OHUGHZGNSA-N	488.588	3.444	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NC(=O)C3CC3)cccc2C1=O	95834174	ATUAACJGBWHBDE-IEGUWTFLSA-N	494.592	3.419	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)C	95849382	WPSPVDUPZSZAGZ-ANSQWYIGSA-N	492.620	3.141	0	1	JGAF	
C[C@@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)c1ccccc1	95887111	DQNXWMIBEYQZGI-JLKNQRBZSA-N	474.548	3.342	0	1	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NC1CCC1	95887388	KPSAIAGNOOFEEI-YAJHFMINSA-N	486.396	3.193	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NC3CCCC3)O[C@@H]1CO2	95891870	LQKUFEFGQNIODA-RCZSKKKRSA-N	457.571	3.255	0	1	JGAF	
CC1=C[C@@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN1CCN(Cc2ccccc2)CC1	101119896	GIIWSQTYQVSGNO-NDDXJGTKSA-N	472.633	3.149	0	1	JGAF	
C[C@@H](CC1C(=O)N(C)C(=O)N(C)C1=O)[C@H]1NCCc2c1n(C(=O)OC(C)(C)C)c1ccccc21	103023221	GGRCUQOSBVFZMU-IFXJQAMLSA-N	468.554	3.304	0	1	JGAF	
CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4ccc(N)nc4)cc3)C3CC3)no2)cn1	114358808	AKHAUJKTKYSPFH-VWLOTQADSA-N	457.538	3.382	0	1	JGAF	
C[C@@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	137499172	JNMALBXXJSWZQY-CFZQRCOFSA-N	452.676	3.355	0	1	JGAF	
C#CCN(Cc1ccc(Br)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	140391370	GVFKTLMDRFOUJS-OAQYLSRUSA-N	461.310	3.342	0	1	JGAF	
CCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc21	169350140	GVJKONCPQLWJKF-UHFFFAOYSA-N	470.441	3.285	0	1	JGAF	
COc1ccc2cc1-c1cc(ccc1OC)[C@H]1C[C@@H](O)[C@@H](O)[C@H]3CCC[C@@H](C[C@H](O)CC2)N13	238751572	NHAMBFHTELHJSW-ZZCHTOOLSA-N	453.579	3.458	0	1	JGAF	
Cc1cc(Cl)ccc1OCCCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	587066093	HVXVEHSXAOFOEW-UHFFFAOYSA-N	456.974	3.286	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(=O)N(c2ccc(OC)cc2)N=C1C(=O)OC	587479129	BCMWWCSFIOFWRD-XMMPIXPASA-N	452.463	3.023	0	1	JGAF	
COC(=O)Cc1c(C(=O)OC)c(OC)n(C[C@H](c2cccc(Br)c2)N(C)C)c1OC	587942150	ZJEVROGSJKRUEU-MRXNPFEDSA-N	483.359	3.073	0	1	JGAF	
CCOC(=O)c1[nH]c2c(c1Br)CCC[C@@]21N[C@H](C(=O)O)Cc2cccc(F)c21	962893002	HWKPSKMJAOJHIN-RBZFPXEDSA-N	451.292	3.272	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(CN1CCNCC1)c1ccc(Cl)cc1	963155207	YEUNFEGMSLIABR-JPYJTQIMSA-N	493.029	3.192	0	1	JGAF	
Cc1ccc2nc(-c3ccc(F)c(F)c3)c([C@H]3c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)n2c1	963201231	GCZXUTGFJYUOTD-AXHZCLLHSA-N	488.498	3.158	0	1	JGAF	
CN1CCc2c(Br)cccc2[C@@H]1[C@@H]1CCN(C(=O)CNC(=O)OC(C)(C)C)C1	963289210	JRDXWFVLYPBAFU-KUHUBIRLSA-N	452.393	3.351	0	1	JGAF	
O=C(N[C@H]1CC(F)(F)C[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1ccccc1-n1nccn1	1772615403	YPQRRFHXHDMNBY-STQMWFEESA-N	453.375	3.084	0	1	JGAF	
Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3C[C@@H](O)[C@H](O)C3)cc2)c1	1772630512	AVMNWMSCOPMWAG-CLJLJLNGSA-N	467.587	3.085	0	1	JGAF	
CCNC(=O)COc1cc2c(cc1OCC)Cc1c-2n(C)[nH]c1=Nc1cccc(OCC)c1	1857561492	WKLBFLOWXSOJKZ-UHFFFAOYSA-N	450.539	3.469	0	1	JGAF	
COc1cccc(-n2cc(-c3ccccc3S(=O)(=O)c3ccc(C(=O)O)cc3)nn2)c1OC	1857562562	QTHYHYHZUPXOLE-UHFFFAOYSA-N	465.487	3.483	0	1	JGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cc[nH]c(=N)n5)CC4)cc3n2)cc1Cl	1857583392	IHBZZNYUELYLLL-UHFFFAOYSA-N	465.945	3.201	0	1	JGAF	
C[C@H]1O[C@@H](O[C@H](C)[C@]2(O)CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C[C@@H](O)[C@H]1O	2356660475	MQSVACYEBUOKAY-LXIZEPMESA-N	464.643	3.303	0	1	JGAF	
CC(=O)O[C@@H]1C[C@@]2(C)C=C[C@H](O)[C@@]34[C@@H](O)CC[C@]5(C)CCCC(=CO[C@@]23CCC2=CC(=O)OC2)[C@]154	2356771516	ZOBRSYUQILXADR-ZJGCFJKBSA-N	484.589	3.493	0	1	JGAF	
CC[C@H](O)CC[C@@H](C[C@@H](CCc1cc(OC)c(O)cc1C1=C[C](N)NC=C1)OC(C)=O)OC(C)=O	2356831742	GJWPONNASVFVDQ-BDTNDASRSA-N	489.589	3.086	0	1	JGAF	
COC(=O)c1ccc([C@H](/C=C/[C@@H](C)C(=O)N[C@H](C)CO)NC(=O)OCc2ccccc2)cc1	8021090	CQDOISVINQBNEF-CMWLIAQBSA-N	454.523	3.130	0	1	JGAF	
COc1cc(OC)cc(-n2c(=O)c3sccc3n(CC(=O)N(C)C3CCCCC3)c2=O)c1	9598863	LYGMWWVKNRLQIU-UHFFFAOYSA-N	457.552	3.022	0	1	JGAF	
CC(=N)N1CCC(Oc2ccc(N(Cc3cc4cc(C(=N)N)ccc4n3C)S(C)(=O)=O)cc2)CC1	13487639	RQEZYIHQUAMUGI-UHFFFAOYSA-N	496.637	3.269	0	1	JGAF	
CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(F)cc1	13488657	JHYIMLOEEPKELO-WPFOTENUSA-N	478.605	3.278	0	1	JGAF	
C=CC(C)(C)[C@]1(C[C@H]2NC(=O)[C@@]3(OC)CCCN3C2=O)C(=O)Nc2c1ccc1c2C=CC(C)(C)O1	14615689	OCKJJINPDXBXCN-SOLYNIJKSA-N	479.577	3.127	0	1	JGAF	biogenic
O=C(O)CCCN1C(=O)[C@]2(CC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2cc(Cl)ccc21	14976592	RQSLCLGHMUZKAM-QFIPXVFZSA-N	461.301	3.402	0	1	JGAF	
CC(=O)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2c(-c4cccc(C#N)c4)ccc(=O)n2C3)cc1	25236461	CZEVNHIPMSPFHB-CTNGQTDRSA-N	488.569	3.153	0	1	JGAF	biogenic
CN1C[C@@](C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccccc3)C(=O)C(=O)O)ccc21	40865658	TVTJPMOFUPMWSY-MHZLTWQESA-N	488.544	3.255	0	1	JGAF	
CCOC(=O)c1c(NCCN2CCOCC2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O	40875141	SXFXMFHBSARSOP-UHFFFAOYSA-N	480.590	3.278	0	1	JGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C)C(=O)NCCCN3CCN(C)CC3)co2)cc1	82070629	RQYAHFSEWVFULD-NRFANRHFSA-N	499.656	3.173	0	1	JGAF	
COc1cc2nc(N3CC[C@@H](NC(C)=O)C3)nc(NCCc3ccc(F)cc3)c2cc1OC	82130927	NBTTZDFIBOXALE-GOSISDBHSA-N	453.518	3.156	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)Cc2ccccc2OC)C1	82199441	RQZJIZHYCLFPTK-LOSJGSFVSA-N	498.620	3.400	0	1	JGAF	
O=C(Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](Cc1ccccc1)N2)c1ccccc1	82205630	OWUYSEMARTXDSC-QFIPXVFZSA-N	470.504	3.487	0	1	JGAF	
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4cccnc4)nn3c2)c1F	84756865	IZVREKHUDCTCKU-UHFFFAOYSA-N	472.477	3.474	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cncnc1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95680476	JOIQTQSMOOZUOJ-YDIMBITNSA-N	498.628	3.014	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95689256	SPZGDJFWGCVUSP-KCYKTTMJSA-N	485.556	3.431	0	1	JGAF	
Cc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95729993	AEBIAWZHDKLWPF-IECBHUPTSA-N	486.634	3.299	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@@H]1CN(C)C	95854226	WPSPVDUPZSZAGZ-LJKQEARRSA-N	492.620	3.141	0	1	JGAF	
O=C(Nc1nccs1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]2N1CC1CCCC1	95879405	CONYVKLQZXKGRU-RLBLXZPPSA-N	491.617	3.159	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NC3CCCC3)O[C@H]1CO2	95891873	LQKUFEFGQNIODA-CBQOVEMMSA-N	457.571	3.255	0	1	JGAF	
CC(C)(C(=O)N[C@H]1[C@H]2C[C@H]3C[C@@H]1C[C@](C(=O)O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	100066621	RVIKUVQZTJUNNT-IMHOAYHGSA-N	494.558	3.397	0	1	JGAF	
CC(C)(C)c1cnc(COc2ccc3c(c2)CCn2c-3cc(OC[C@H]3COCCO3)nc2=O)o1	143054032	SVTUOYWRUDSQLS-GOSISDBHSA-N	467.522	3.125	0	1	JGAF	
N=c1[nH]cc2nc([C@@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc-2[nH]1	587011028	QBBYSKSHDFZDJT-KWESATGZSA-N	477.950	3.347	0	1	JGAF	
NS(=O)(=O)c1ccc2c(c1)[C@]1(CCO2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587369188	DQXOHDIWGXZZSK-GGAORHGYSA-N	455.463	3.216	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCC(=O)N3CCOCC3)cc2)N1	587763888	AIRKVHRCVHQDMS-PEBXRYMYSA-N	463.347	3.449	0	1	JGAF	
COc1ccc(OC)c(C(=O)N(CCN2CCC(OCC(=O)O)CC2)c2ccc(C)cc2)c1	653844201	AJPNNLQHZMPMHB-UHFFFAOYSA-N	456.539	3.225	0	1	JGAF	
Cn1ncc(Br)c1-c1coc(C(=O)N[C@H]2CNC[C@H]2c2ccc(F)c(F)c2)c1	1857550948	UUSGUNAIYOBCNR-LRDDRELGSA-N	451.271	3.206	0	1	JGAF	
COc1ccc(C2=Nc3ccccc3NC(=O)[C@@H]2N(Cc2ccccc2)C(=O)C2=NNC(=O)CC2)cc1	102910213	FTUSWAOYRFEODH-AREMUKBSSA-N	495.539	3.432	0	3	JGAF	
C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)C1(c2ccccc2)CCCC1	13473192	KXYIEHRCZNUBSU-ZGCBHORLSA-N	490.608	3.456	0	1	JGAF	
COc1ccc(O)c(C(=O)c2ccc(CO[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F	13559689	PDMPNESLWSOZQA-IFMALSPDSA-N	493.535	3.233	0	1	JGAF	in-vitro
Cn1c(N2CCO[C@@H](c3ccc(OCCN4CCCC4)cc3)C2)nc(-c2ccncc2F)cc1=O	35872804	FIERWJAYTBCQAP-XMMPIXPASA-N	479.556	3.034	0	1	JGAF	
Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1	43199570	BUHNODQEWUMKMH-UHFFFAOYSA-N	490.608	3.462	0	1	JGAF	
CN(C)c1ccc2c(c1)C(=O)N(C[C@H](NC(=O)OCC1c3ccccc3-c3ccccc31)C(=O)O)C2=O	64245719	KWOWJMXZHBXASX-DEOSSOPVSA-N	499.523	3.341	0	1	JGAF	
COc1ccccc1N1CCN(C/C=C/CNC(=O)c2ccc(OCCOCCF)cc2)CC1	66124032	AZTUVZSKZZUSFU-SNAWJCMRSA-N	471.573	3.168	0	1	JGAF	
CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C(=O)C(C)C	71296172	YGIQWRRBPMHLJQ-AREMUKBSSA-N	462.502	3.317	0	1	JGAF	
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(N)cccn23)n1	72177284	HLFZUDVNWAHZBU-UHFFFAOYSA-N	492.971	3.448	0	1	JGAF	
CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)c1nc2ccccc2o1	82064859	PIKWZLFOPAHGBQ-VXKWHMMOSA-N	492.576	3.339	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H]3C(=O)OCC(C)(C)N(C)C)cs2)c1	82085502	VQPYLVWCAJOJJJ-IBGZPJMESA-N	461.584	3.315	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2OC[C@H](C)NC[C@H]1C	95680086	COKDVTXOINHTAY-VBURHUQHSA-N	484.553	3.153	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)Oc2ncc(C3=CCCCC3)cc2C1=O	95701092	KFVGLEKSFCKGES-IMWIBFENSA-N	478.593	3.426	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)Nc3ccccc3)O[C@@H]1CO2	95888433	NKUSEJOADMVQCK-CZTZKLFOSA-N	466.538	3.237	0	1	JGAF	
COc1ccc(CNC(=O)C[C@H]2C[C@H]3c4cc(NC(=O)CC5CC5)ccc4O[C@H]3[C@@H](CO)O2)cc1	95899938	FBZRNJNTPVXCBG-YIPBLFEHSA-N	480.561	3.135	0	1	JGAF	
Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12	145560569	OYIGNIXJLMTTNI-MOPGFXCFSA-N	467.533	3.494	0	1	JGAF	
Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc(C(N)=O)[nH]c2c1=O	146774209	PMFAAQHHEWEOPY-UHFFFAOYSA-N	473.457	3.107	0	1	JGAF	
CC1(C)C=CN2C(=O)[C@@H]3C[C@]4(O)c5ccccc5N[C@@H]4N3C(=O)C2=Cc2c1[nH]c1ccccc21	155041291	CTRNZLRKISVIAG-BBVXACFBSA-N	452.514	3.396	0	1	JGAF	
CCC(CC)O[C@@H]1C=C([P@@](=O)(O)OCCCc2ccccc2)C[C@H](NC(=N)N)[C@H]1NC(C)=O	169344630	LFXHMJHEJHADCV-BHDDXSALSA-N	480.546	3.039	0	1	JGAF	
CO[C@]1(C)CNCCN(c2cccc(-n3ncc4cnc(-c5cnn(CC(F)(F)F)c5)cc43)n2)C1	211024508	NUMGAHMZNWRORP-JOCHJYFZSA-N	486.502	3.056	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C	299887622	ZEAYBKAIHWPBGY-RBZQAINGSA-N	474.642	3.327	0	1	JGAF	
O=C(O)[C@H]1[C@H](c2nc3c(O)nc(O)nc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl	587010351	JIGSMUBPWHYEPT-RSGFIROSSA-N	494.933	3.394	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(-c4cnc(Cl)nc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587084859	IZQZTSSWZRRRJR-UHFFFAOYSA-N	495.952	3.272	0	1	JGAF	
CCOC(=O)C1=C[C@H]([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C(=O)N(C)C1=N	587341990	LBMOMMZIHABJAK-NNPDTBDGSA-N	466.465	3.204	0	1	JGAF	
Nc1cccc2c1OC(c1nn[nH]n1)=C[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587345367	IXOWHVSVFMWFCX-GBXCKJPGSA-N	457.421	3.315	0	1	JGAF	
CCOC(=O)C(=O)C[C@@]1(C(C)C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N	963144407	MUUQOGROYOMXJJ-AREMUKBSSA-N	468.550	3.358	0	1	JGAF	
CCOC(=O)[C@]1(c2ccc(C3OCCO3)s2)NCC2(CCOCC2)c2ccc(OC)c(OC)c21	963195153	YUKAOTLXMSBWJM-RUZDIDTESA-N	489.590	3.269	0	1	JGAF	
CCCCN1CC2CN(CCCC)CC(C1)C21N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963220689	FEJGGWPNUCHLMP-XUCIMKHOSA-N	450.627	3.493	0	1	JGAF	
COc1ccc(Cc2nc(=O)c3c(C)nc([C@@H](CC[C@H](O)c4ccccc4)[C@H](C)O)n3[nH]2)cc1OC	1772571923	JXGMRVXIFFTDMM-YYWHXJBOSA-N	492.576	3.312	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1C[C@@H](F)[C@@H](N)CCO1	1772650215	ZNKBCQQYCPIUSJ-DYEKYZERSA-N	466.489	3.173	0	1	JGAF	
CC(C)CN1C(=O)[C@]2(CC(=O)N(C)[C@@H]2c2ccccc2)c2cc(-n3cc(CN(C)C)nn3)ccc21	203470368	NZEBWNHJOXVPNB-XNMGPUDCSA-N	472.593	3.173	0	3	JGAF	
CN1C[C@H]2Cc3c(C4=C(c5cn(C)c6ccccc56)C(=O)NC4=O)c4ccccc4n3C[C@H]2C1	604656	SAYMBMAHSBYKKR-IAGOWNOFSA-N	450.542	3.434	0	1	JGAF	in-vivo
COc1ccccc1N1CCN(CCCn2c(=O)c3ccccc3c(=O)n2-c2ccccc2)CC1	13839381	HAOITGOWYBTNMV-UHFFFAOYSA-N	470.573	3.373	0	1	JGAF	
C[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1	14951642	CAQRLZFEWBTCCO-SFHVURJKSA-N	458.566	3.060	0	1	JGAF	
CC(C)C[C@@H](CC(=O)OC(C)(C)C)NC(=O)C1=NO[C@@H](C(O)(C(F)(F)F)C(F)(F)F)C1	35862621	DDFGGFJZDBWIBY-CMPLNLGQSA-N	464.403	3.250	0	1	JGAF	
O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cnc2ccccc2c1	40954239	JPHBARUGZJTJNG-ZUPNAIMFSA-N	497.595	3.303	0	1	JGAF	
O=C(Cc1nnc(-c2ccc(Cl)c(Cl)c2)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1	45373238	VOVSFKBEYKRXLR-UHFFFAOYSA-N	473.320	3.488	0	1	JGAF	
Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccc(CN2CCN(C)CC2)cc1	64436532	AFZWIYFEICOZIA-UHFFFAOYSA-N	477.996	3.238	0	1	JGAF	
CSCCCNC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1	82220478	MZOPAOZIGZBHOB-RBBKRZOGSA-N	470.639	3.443	0	1	JGAF	
CC[C@@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C	82236414	UUTVZUIGVIGCSA-BTZRARBUSA-N	494.636	3.122	0	1	JGAF	
Nc1ncnc2c1c(I)nn2Cc1cc2cccc(Cl)c2c(=O)n1C1CC1	88345712	KONDPISCYGNXRE-UHFFFAOYSA-N	492.708	3.365	0	1	JGAF	
CO[C@@H]1CN(C)CCN1c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)cc1	89464769	GGZJAWQPSMZFEG-JOCHJYFZSA-N	459.554	3.302	0	1	JGAF	
COC(=O)N1CCC(n2c(=O)n(Cc3nc4ccccc4n3CCCCO)c3ccccc32)CC1	95592514	ANCBGMBBRBZAJC-UHFFFAOYSA-N	477.565	3.377	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(CC2CCOCC2)C[C@@H]1C	95679519	RHYACTBOEFTNMY-MHPIHPPYSA-N	487.641	3.268	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccncc1	95699284	UUKRRDUZPZRNGK-XLNZFTOWSA-N	499.633	3.190	0	1	JGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CC1CC1)O2	95713896	XCZLIFOMEKVHBR-RHGYRFJNSA-N	481.593	3.236	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CCN(C(=O)NC(C)C)CC1	95865971	LROMCDBBNPWMHD-FQEVSTJZSA-N	471.602	3.095	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@H]21	95891893	HZZVVALZAORVCS-PFATUAPWSA-N	491.588	3.165	0	1	JGAF	
OC[C@H]1CCCCN1c1ncc(Br)c(OC2CN(c3ccc4ccccc4n3)C2)n1	96168768	HRJWEZYGXJHHDX-MRXNPFEDSA-N	470.371	3.406	0	1	JGAF	
C[C@@H]1C(CO)=C[C@@H]2/C=C/C[C@H](C)CCC[C@@H](O)/C=C/C(=O)O[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]13	103294929	NRBGZVXIBNDMCT-GVENNPLOSA-N	479.617	3.494	0	1	JGAF	
Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(=O)N3CCNC(=O)C3)s2)c1	140681135	AEJNLKLBJWBNSB-UHFFFAOYSA-N	462.457	3.243	0	1	JGAF	
CCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/c1ccsc1)NC(C)=O)C(C)(C)C)C(C)C	169337587	DLHHSYNCBXPOTI-PNAQWGLRSA-N	491.654	3.406	0	1	JGAF	
COCCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC2CCC2)ncc1Cl	169705114	JYQYDHRRJBTPQY-UHFFFAOYSA-N	462.934	3.303	0	1	JGAF	
COc1cc(OC)cc(N(C[C@@H]2COCCN2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204151232	UGEHMFOAQXSJDX-GOSISDBHSA-N	460.538	3.174	0	1	JGAF	
C[C@H](c1ccccc1CN)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21	219652524	QNPVFTFSQQWDEN-GFCCVEGCSA-N	460.462	3.137	0	1	JGAF	
O=C(C[C@H]1CC=CCC[C@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)NCCO	253986454	IGHLVEHMNFDNAF-OYRHQHFDSA-N	496.579	3.240	0	1	JGAF	
CNS(=O)(=O)NC(=O)c1cc(Cl)c(COc2ccc3c(c2)CCC(C)(C)O3)cc1F	261136285	MCNHFNVMJDIRBY-UHFFFAOYSA-N	456.923	3.356	0	1	JGAF	
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2ccc(C(C)C)cc2)C(=N)N)[C@H]1NC(C)=O	299836162	MBTZSHZRKWQPLT-YTFSRNRJSA-N	458.603	3.367	0	1	JGAF	
O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1	299877997	IEVVQJAWWXGPRE-QRFRQXIXSA-N	456.886	3.125	0	1	JGAF	
CC(C)CCn1cnc2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]34)cc2c1=O	504335033	QEAWQIDYASLLCI-IRFCIJBXSA-N	457.600	3.107	0	1	JGAF	biogenic
O=S(=O)(Nc1ccccc1-c1nc2ccc(CCO)cc2[nH]1)c1ccc2c(c1)OCCO2	586949942	IHWYHDPGBNIVIC-UHFFFAOYSA-N	451.504	3.337	0	1	JGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(C[S@@](=O)CC5CC5)[nH]c4c3)cc2)CC1	586960137	SPKLUEQMGCAPJT-UMSFTDKQSA-N	479.650	3.264	0	1	JGAF	
O=S(=O)(c1ccc2nc(CCc3nnc(-c4ccc(Cl)cc4)o3)[nH]c2c1)N1CCOCC1	587077066	ROXUAWHMBASGQM-UHFFFAOYSA-N	473.942	3.072	0	1	JGAF	
C/C(=C\[C@]1(C(F)(F)F)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21)NNC(N)=S	962639357	QIQRCPYZFSDNGM-CPVFJDIBSA-N	461.557	3.433	0	1	JGAF	
CC(C)(C)OC(=O)NC[C@@H]1Cc2c3cccc2[C@]2(CCCc4cc(S(N)(=O)=O)ccc42)N1C3	962644715	WYTQNOJAPLTGKX-AVRWGWEMSA-N	469.607	3.179	0	1	JGAF	
CN1C(=N)N[C@](C)(c2sc3c(-c4ccc([C@H]5CC(=O)N5)cc4)nccc3c2Cl)CS1(=O)=O	1772583167	PYAMHMXGYQCNNE-SZNDQCEHSA-N	490.010	3.192	0	1	JGAF	
CCn1c2c(c(O)nc1=O)[C@@H](c1ccc(C)cc1)C1=C(CN(CCc3ccc(OC)cc3)C1=O)N2	1772626026	MWNUDTXWOMXGKW-NRFANRHFSA-N	472.545	3.182	0	1	JGAF	
NC(=O)c1cc(Cl)c2c(Cl)c(I)n([C@@H]3CN4CCC3CC4)c2n1	1772637128	YEGXHTKFBQFSNF-SNVBAGLBSA-N	465.122	3.313	0	1	JGAF	
COc1cc(OC)cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)c1	1772653287	RDSBCCQLSPIGJH-UHFFFAOYSA-N	453.476	3.003	0	1	JGAF	
CC(=O)O[C@@H]1CC[C@](C)(O)[C@H]2O[C@@H](C[C@]1(C)O)[C@H](C(C)C)[C@@H]2OC(=O)C=Cc1ccccc1	2356873894	YJYNHMDZMPPIJI-KUYDZDNESA-N	460.567	3.269	0	1	JGAF	
COc1cccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NC2CCCC2)C2CCCCC2)c1	198920999	NSGWABVFDTZOAS-GOTSBHOMSA-N	455.599	3.424	0	3	JGAF	
C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O	263591619	WLXNPHCOZGQBSR-FVQBIDKESA-N	453.461	3.044	0	3	JGAF	
CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN2CCCC2=O)c1	4044167	QGSHYLBTHKXYEC-RSXGOPAZSA-N	478.593	3.372	0	1	JGAF	
O=C([C@@H](NS(=O)(=O)c1cccs1)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1	4787701	HIFJVBODYRCWFW-NRFANRHFSA-N	459.568	3.256	0	1	JGAF	
CC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)C[C@@H](C)CC4)CC1	9970025	IXZQMURWENWIBL-HOTGVXAUSA-N	487.622	3.373	0	1	JGAF	
CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N3C[C@H](C)O[C@H](C)C3)c21	12078622	NZIPPIIUQJUEQW-IYBDPMFKSA-N	456.568	3.415	0	1	JGAF	
N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)c1	13765428	AVOGZFCXVGYVQZ-HSZRJFAPSA-N	464.591	3.026	0	1	JGAF	
COc1ccc(-c2noc(N3CCC(C(=O)NCCN4CCc5ccccc5C4)CC3)n2)cc1	20488494	XCWKFNRABHELAG-UHFFFAOYSA-N	461.566	3.136	0	1	JGAF	
COc1cc(C[C@@H]2CCOC2=O)c(-c2cc3c(cc2COC(C)=O)OCO3)c(OC)c1OC	27631101	POVBLNWHXCENPI-AWEZNQCLSA-N	458.463	3.277	0	1	JGAF	
CCC[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](N)Cc2ccccc2F)cc1)C(=O)O	28384561	KSESYFGWDDDPJY-OYDLWJJNSA-N	499.583	3.025	0	1	JGAF	
CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)C[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O	29343913	HGEVDUZPUUOAEB-OALUTQOASA-N	470.503	3.419	0	1	JGAF	
COc1ccccc1N1CCN([C@@H](C)CCN2C(=O)N[C@@H]3c4ccccc4S[C@@H]3C2=O)CC1	40424442	NZIVADKFVXKLKM-IMRHEYAYSA-N	466.607	3.363	0	1	JGAF	
CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccccc3)[C@H](O)CC[C@@H]2[C@]1(C)CO	43553874	UDILBYIXSKHXNK-QBBKPINJSA-N	460.615	3.384	0	1	JGAF	biogenic
O=C(CCc1nc(-c2ccc(F)cn2)no1)NC1=C(C(=O)O)C[C@H](c2ccc(F)nc2)CC1	49045259	IYSUVAFFXBQGFQ-GFCCVEGCSA-N	455.421	3.160	0	1	JGAF	
Cc1cc([C@@H](OC[C@H](O)Cn2cncn2)c2ccncc2)c2cc(Br)ccc2n1	49066611	USPCFGLXXVBSRU-UTKZUKDTSA-N	454.328	3.459	0	1	JGAF	
O=C(O)COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccco2)C2=C(N=3)c3ccccc3CC2)c1	49069740	SLWFEMLMFGRIMJ-WDONWYDGSA-N	484.533	3.375	0	1	JGAF	
O=C(O)C[C@H]1CCN(C(=O)C2CCC2)C[C@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1	50806761	RNDDBRGUZCOEFS-WOJBJXKFSA-N	468.598	3.096	0	1	JGAF	biogenic
CNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NCCN(C)C)n1	64527208	ZSVPOFABDCUBCV-UHFFFAOYSA-N	468.631	3.490	0	1	JGAF	
CS(=O)(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(O)nc3c2=O)cc1	73195880	PBSPWZJAIFKDCS-UHFFFAOYSA-N	485.468	3.084	0	1	JGAF	
COc1cc2nc(N3CCCN(C(=O)c4cc(F)ccc4C)CC3)nc(NC[C@@H](C)O)c2cc1OC	82118880	TTWBTBAFRXMZEC-QGZVFWFLSA-N	497.571	3.240	0	1	JGAF	
COCCNC(=O)c1cnc(NCc2ccc(C)o2)nc1-c1cc(OC)c(OC)c(OC)c1	82144652	VUBZNANFHVKIEN-UHFFFAOYSA-N	456.499	3.059	0	1	JGAF	
CCOC(=O)[C@H]1CCCN(Cc2cn([C@@H]3CCCC[C@@H]3OC(=O)COc3ccccc3)nn2)C1	82158778	ACASHFYRPDRJGM-PMOQBDJRSA-N	470.570	3.159	0	1	JGAF	
O=C(NCCO)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccnc1Oc1ccccc1	82210371	ITVVKBNPBFKKJZ-GMAHTHKFSA-N	467.566	3.162	0	1	JGAF	
O=C(O[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2OC(=O)c2cccnc2)[C@H]3C1)OCO5)c1cccnc1	84742638	WPOONVAMBZCBDX-RYADTZFVSA-N	497.507	3.052	0	1	JGAF	
N[C@@H](CC(=O)NC1(c2nc(-c3ccccc3)cs2)CCS(=O)(=O)CC1)Cc1ccccc1F	95563404	VAZDHWYBVPKEEP-LJQANCHMSA-N	487.622	3.429	0	1	JGAF	
CCN1[C@H](C(=O)Nc2nccs2)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21	95668842	XTBDYRGBNFYILQ-XLHYZDRNSA-N	462.575	3.097	0	1	JGAF	
O=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO	95906476	KGEILZHIFGEFND-FHWLQOOXSA-N	497.518	3.179	0	1	JGAF	
CCn1cc(-c2nc(=O)n(CC[C@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1	96907428	ZSURMFSLVLIXJU-GOSISDBHSA-N	459.510	3.391	0	1	JGAF	
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3nc([C@H]4CCCNC4)[nH]c3c2)c1F	96937603	HNZJXZRKSLJHCW-LBPRGKRZSA-N	478.525	3.107	0	1	JGAF	
CC(=O)Nc1cc(C)c(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCCCC2)NC3=O)c(C)c1	114703850	LHLQICQGNYYIJW-UHFFFAOYSA-N	488.654	3.077	0	1	JGAF	
Cc1cc(N2CCOCC2)cc2c1N/C(=C1/C(=O)N=CC=C1NC[C@H](O)c1cccc(Cl)c1)N2	141747869	UGQMURPIMYALPH-WZFMIUBLSA-N	479.968	3.352	0	1	JGAF	in-vitro
O=C1C(=O)N(C[C@H](CO)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c2ccc(Cl)cc21	299826342	GWSVYXBPFWLDIW-QGZVFWFLSA-N	485.371	3.254	0	1	JGAF	
Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(CC2CC2)c2ccc(C(=O)O)c(O)c2)c(C)c1	299837041	OEGULECQHUQQEO-UHFFFAOYSA-N	460.552	3.079	0	1	JGAF	
CCC(=O)Nc1cccc(Oc2nc(N=c3[nH][nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1	473107737	KCNQTQGWGMNITR-UHFFFAOYSA-N	472.553	3.411	0	1	JGAF	
CCCn1c(N)c([C@@]2(C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)nc1=O	587711989	YZGPKOFJFIHKSN-QPFGOUBPSA-N	479.272	3.183	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(CC(=O)OC(C)(C)C)[C@H](C(=O)O)C2)N1	587772858	XMVOJGPAFCXLPU-LGZJRCCHSA-N	471.367	3.208	0	1	JGAF	
COc1ccc(/C=C/C(=O)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c(OC)c1	1857603544	GRLIKHAXIKQPCU-ZRDIBKRKSA-N	499.567	3.311	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)CC[C@@]21NC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)C1=O	1857633373	AKKOLAYSRGICKG-CBZJRKILSA-N	474.561	3.166	0	1	JGAF	
O=C(NCC(=O)N(CCc1ccccc1)[C@@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1	4093093	GCMITHSNTLSZTM-RUZDIDTESA-N	474.561	3.276	0	3	JGAF	
COc1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(-c3ccccc3)cc2)cc1	61930919	PXJDWOAPIFWZSL-AREMUKBSSA-N	478.570	3.401	0	3	JGAF	
COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N2C)O1	203473606	LQPFATJUDYNKNL-HFSMHLIXSA-N	453.495	3.274	0	3	JGAF	
Cc1cc(C(=O)[C@@H]2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)ccc1OCc1ccccc1	2339852	VKMSDRXQRQKECM-RPBOFIJWSA-N	471.557	3.482	0	1	JGAF	
Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)c1C	14358469	BEEPBTLTWKWOOS-MPRPZVOOSA-N	452.617	3.071	0	1	JGAF	
CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(N4CCCN(C)CC4)nc3c2)n1	27546781	ZSJAQQUKKYZESF-SOFGYWHQSA-N	481.622	3.299	0	1	JGAF	
COc1cc2nc(N3CCC(CNC(=O)c4cccc5cc[nH]c45)CC3)nc(N)c2cc1OC	45189033	RIXOUDFGUQODNQ-UHFFFAOYSA-N	460.538	3.357	0	1	JGAF	
Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN(CC(F)F)C(C)(C)CO)ns2)n1	66100055	FHRXTSQACPDPRQ-UHFFFAOYSA-N	462.530	3.466	0	1	JGAF	
CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C(=O)C1CC1	71280965	YCWPQNHDHFJZKK-AREMUKBSSA-N	460.486	3.071	0	1	JGAF	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](C)CO	82196744	KHZGVTSCUDRNET-IEXUWNMDSA-N	491.588	3.380	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)CC1CC1)[C@H](C)CO2	95687851	SJRODTJZHRRMAR-JKSBSHDWSA-N	459.587	3.168	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C	95688513	VGIZUFWCBMAECV-HMFYCAOWSA-N	491.633	3.141	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)NC1CCCC1	95701055	FLFOCUKVXIAPIR-BSRJHKFKSA-N	470.614	3.453	0	1	JGAF	
CN[C@H]1CCc2ccc(CCNS(=O)(=O)c3cn(C)cn3)cc2[C@H]1Cc1cccc(Cl)c1	143239528	BWMPTIVUSBYGFQ-PKTZIBPZSA-N	473.042	3.455	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](C)CCc3ccccc3)N(C(=O)c3cnccn3)C2)c1	299878672	JNKYCSAWPCYKAG-KHMOSXFSSA-N	488.588	3.423	0	1	JGAF	
Cn1nc(-c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c(I)c1C(=O)O	587180369	PKXKRPIERBPORF-UHFFFAOYSA-N	454.121	3.424	0	1	JGAF	
CCOC(=O)Cc1cc2c(O)nc(O)nc2nc1CCC(=O)c1ccc(Br)cc1	587366428	NCQHVRFJPIADEV-UHFFFAOYSA-N	460.284	3.120	0	1	JGAF	
COC(=O)[C@@H]1C[C@@H](C(=O)OC)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CN1C(=O)c1ccccc1	587517944	XROMOTFRBQUFQV-RXYILKCJSA-N	491.540	3.146	0	1	JGAF	
COc1cc(CCC(=O)Cc2nc3nc(O)nc(O)c3cc2Cc2ccc(O)c(OC)c2)ccc1O	587559261	HILZNUPTVOBUTG-UHFFFAOYSA-N	491.500	3.200	0	1	JGAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(OCC(=O)N2CCC(O)CC2)c1	587583522	SQXGHMWJNRXIDA-RPLLCQBOSA-N	475.497	3.457	0	1	JGAF	
C[C@]1(c2oc3ccccc3c2NC(=O)c2ccccc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963216593	FERWJIPUWWLAMB-URCRQUEMSA-N	495.539	3.430	0	1	JGAF	
CCCN1[C@H](C)Cc2ccccc2[C@@]12C(=O)c1cc(C(=O)O)[nH]c1-c1c(C(=O)O)cc(C(=O)O)nc12	963243041	RCOJEMGXGRZEHY-MZHQLVBMSA-N	489.484	3.268	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2cnn(-c3ccccc3)c2C)N[C@H](C)Cc2c(OC)ccc(OC)c21	963629210	ATJIKXSUGPBCPX-AKJBCIBTSA-N	463.534	3.108	0	1	JGAF	
C[C@@H]1CN(Cc2ccccc2)C[C@]12c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1	963731793	PJAHEPYILYMYQW-NDCPRFKKSA-N	499.611	3.147	0	1	JGAF	
COc1cc2c(cc1OC[C@@H](O)CN1CCN(c3ccccc3Cl)CC1)C(=O)[C@@H](C)OC2	1857564018	DTNSJNMCTZZNOP-AEFFLSMTSA-N	460.958	3.012	0	1	JGAF	
COc1ccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ccc(F)cc3)CC2)cc1	2356673112	CIFGDFRFOUWYEP-OTPAQWSUSA-N	481.616	3.488	0	1	JGAF	
COCC(=O)N[C@@H]1CC(C)(C)[C@@H]2C[C@](C)(O)CC[C@]21CCC(=O)NCc1ccc(OC)cc1	2356838230	LRIFJLLYKNKTKA-QTXKDHNRSA-N	460.615	3.190	0	1	JGAF	
COC(=O)[C@@]1(C)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(Cl)cc3)N21	61944642	AARGGAWJDNBMML-XZWCOCNFSA-N	498.004	3.360	0	3	JGAF	
CN1C(=O)[C@H](NC(=O)CCc2ccc(Cl)cc2)N=C(c2ccc(C(N)=O)cc2)c2ccccc21	594646	YRFUXKDRHRWYCT-RUZDIDTESA-N	474.948	3.328	0	1	JGAF	
CC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	777073	RCUPKNMINIZPFP-ILBGXUMGSA-N	499.652	3.303	0	1	JGAF	
CC[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)CC[C@H]1CC(=O)NCc1ccc(OC)cc1	8295726	UHMYRKQGKCEUGK-PMACEKPBSA-N	460.596	3.447	0	1	JGAF	biogenic
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1N=C(C2CCCCC2)S[C@H]1C(=O)O	27520218	BXANZVPUYNRUBZ-BPXKWBHBSA-N	475.611	3.409	0	1	JGAF	
CCCO[P@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)OCC(Cl)(Cl)Cl	28225110	CPCUFRDNXBFDSB-QRCCNBFVSA-N	477.665	3.237	0	1	JGAF	
CC[C@@H](C(=O)N1CCCCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O	34689238	SNDFDRWZUPUUSI-SFTDATJTSA-N	478.014	3.164	0	1	JGAF	
CCc1cc(-c2noc(-c3cc(C)c(CC(C)C)cn3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	43207547	JLRHFKVCRNGHOE-NRFANRHFSA-N	482.581	3.025	0	1	JGAF	
CN(CC(=O)NCc1cccc(OC(F)(F)F)c1)C(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82085625	GQWMIYWWRQROBI-UHFFFAOYSA-N	477.395	3.357	0	1	JGAF	
COc1cc2nc(NCCCCNC(=O)c3cnccn3)nc(NCCCOC(C)C)c2cc1OC	82118533	VUEBNEQVLPPGDP-UHFFFAOYSA-N	497.600	3.286	0	1	JGAF	
CCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	82192497	ZOHADFPVMOJTTJ-DNQXCXABSA-N	481.593	3.406	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)Cc2ccccc2OC)C1	82199437	SLXYBCAGZUVYSZ-BJKOFHAPSA-N	498.620	3.400	0	1	JGAF	
O=C(NCCO)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccnc1Oc1ccccc1	82210368	ITVVKBNPBFKKJZ-JTHBVZDNSA-N	467.566	3.162	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1	82213666	CAUSHHAALRCVCL-NJNAUZLXSA-N	469.626	3.173	0	1	JGAF	
COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NC[C@@H](C)O)cc1OC	82220272	AQESADXKHBFEER-OXFYSEKESA-N	483.005	3.034	0	1	JGAF	
Cc1cnc(N[C@H]2CCCOC2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1	89469415	PBILGQZKVDMNJL-AZUAARDMSA-N	455.946	3.488	0	1	JGAF	
COc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@@H](C)CN[C@H](C)CO3)c1	95688079	BCQFWAVPJHOPPW-MFEFFIJZSA-N	470.570	3.433	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1cncnc1)[C@@H](C)CO2	95692065	XOGLRDBIQQOPTC-JXQFQVJHSA-N	483.613	3.221	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccccc1F)CC31CN(C(C)=O)C1	95864849	JVEVJDMGNYTTSH-OAQYLSRUSA-N	466.513	3.007	0	1	JGAF	
CC1(C)O[C@H]2OC(=O)C=C[C@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	96068567	ZYPFSBYGJYBBBK-HBUVJBSQSA-N	468.502	3.261	0	1	JGAF	in-man
CN1CCN(c2ccc(Cc3nc4c(Nc5ccccc5S(C)(=O)=O)cccn4n3)cc2)CC1	96169598	BQTJSXGHMMOEMB-UHFFFAOYSA-N	476.606	3.219	0	1	JGAF	
COc1ccc2c(c1)CCC1=C2N=C2SC(S(N)(=O)=O)=NN2[C@@H]1c1ccc(OC)c(OC)c1	96907274	GQBXPHIEOFDGIN-HXUWFJFHSA-N	486.575	3.089	0	1	JGAF	
CC(C)(Oc1ccc(Br)cn1)C(=O)N[C@@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@](CC(N)=O)(C3)C2	100065620	ZIMMKUOOHAWXLF-KLONWINTSA-N	450.377	3.188	0	1	JGAF	
CO[C@@H]1C[C@@]2(CC[C@]3(O2)[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2CC(=O)[C@]3(C)OC(C)=O)CO1	141111874	LKSFITIHGZYUMQ-XCKGZQBLSA-N	466.571	3.336	0	1	JGAF	
CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(O[C@H]6CCOC6)ccn5)n4)ccc3[nH]2)CC1	144200857	XWWPIFBJYFWEDA-NRFANRHFSA-N	499.575	3.319	0	1	JGAF	
CCN(CC)C(=O)[C@@H]1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)C1	146735599	JKGIHNKPTSAXOU-GOSISDBHSA-N	468.573	3.099	0	1	JGAF	
COCCOc1ccc(-c2ccc(COc3ncccc3C(=O)N3CC[C@H](O)C3)nc2)c(C)c1	169349161	HAFQWXZFNJGTCS-NRFANRHFSA-N	463.534	3.263	0	1	JGAF	
CC[S@@](=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@@H](COC)[C@H](C)O)n2)cc1	169684947	JWOJZWRKDLDOEO-LYNYCRMCSA-N	458.382	3.216	0	1	JGAF	
O=S1(=O)[C@@H]2C[C@H]3C=C[C@]2(O3)[C@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(C(F)(F)F)c1	195417529	FAAWNQALUCXMAA-ZGJYDULXSA-N	465.493	3.289	0	1	JGAF	
NC(=O)c1nc(N2CCC[C@@H](NC(=O)CNc3cccc(Cl)c3)C2)sc1Nc1ccccn1	209429877	ZELXDMKPLGNUGV-MRXNPFEDSA-N	486.001	3.231	0	1	JGAF	
C[C@H](C(=O)NC1CC1)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1	221024635	LVJXWERRPFXOPG-HNAYVOBHSA-N	474.989	3.320	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc(CNS(=O)(=O)/C=C\c3ccc(C)cc3)[nH]c2c1	586941671	VARLVSVQHDINKE-QBFSEMIESA-N	462.597	3.040	0	1	JGAF	
O=C(c1ccc2nc(-c3ccnc(SCC(F)(F)F)c3)[nH]c2c1)N1CCN(CCO)CC1	587092783	HEPLGORSXZNNDA-UHFFFAOYSA-N	465.501	3.029	0	1	JGAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCC(=O)N2CCOCC2)cc1	587598192	XCCYAIKLAZUKET-JYFHCDHNSA-N	461.470	3.333	0	1	JGAF	
COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCS(=O)(=O)CC1	653845487	WNRKQKKKUPEFMB-UHFFFAOYSA-N	490.557	3.034	0	1	JGAF	
O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@]2(CCN(Cc3cccnc3)C(=O)C2)N1	962922468	CUHPOLFSBOQWHX-JYFHCDHNSA-N	459.502	3.196	0	1	JGAF	
COC(=O)c1ccc(COc2ccc([C@@H]3N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)cc2OC)o1	963491902	OAZZWNSLUSSRNS-MBSDFSHPSA-N	467.474	3.356	0	1	JGAF	
Cc1cnccc1-c1cnc(N)c(-c2ccc(C(=O)NCc3cccc(S(C)(=O)=O)c3)cc2)n1	1772573320	XGYKABBOIHGPCE-UHFFFAOYSA-N	473.558	3.430	0	1	JGAF	
O=C1N[C@@H]2[C@H](CCCCCc3cn(Cc4ccccc4Br)nn3)SC[C@@H]2N1	1772604494	QWMOONBLHSQIMF-BZSNNMDCSA-N	450.406	3.357	0	1	JGAF	
CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccccc4C(F)(F)F)CC3)n2)c1	1772607238	XFFCEHKPEGCJJL-UHFFFAOYSA-N	457.460	3.320	0	1	JGAF	
Cc1nc2c(OCc3cccc(F)c3F)cccn2c1C(=O)NC(CO)(CO)c1ccc(F)cc1	1772615378	WDKPRAIUNDVCLW-UHFFFAOYSA-N	485.462	3.249	0	1	JGAF	
COc1cc(NS(=O)(=O)c2ccc3c(c2)cc(C)c(=O)n3C)ccc1-n1nc(C)cc1C	1772639769	VIDAOAMOOIYVAB-UHFFFAOYSA-N	452.536	3.459	0	1	JGAF	
O=C1C[C@@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3nc(C(F)(F)F)cs3)CC2)N1	1857599322	BMONIVGGZDYBJX-AWEZNQCLSA-N	455.384	3.361	0	1	JGAF	
CCO[C@@]12C[C@H]3[C@@H](CC[C@H]4[C@]5(C(=O)OC)CCC[C@@]34[C@@H](OC)O[C@@H]5OC)[C@@H](C)C1=CC(=O)O2	1857743412	DWKJKUNLLVLOGB-KFRKBLSLSA-N	464.555	3.190	0	1	JGAF	
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NCCN3CCOCC3)C[C@H](c3ccccc3)N12	2356298312	QJPNQPNLLUGKGU-BECWTDFISA-N	488.632	3.434	0	1	JGAF	
CC(C)=CCc1c2c(cc3ncoc13)[C@]1(C[C@@]34NC(=O)[C@@]5(CCCN5C3=O)C[C@H]4C1(C)C)C(=O)N2	2356801326	RMMNVCWDKVYHPR-BEVIMSPHSA-N	474.561	3.206	0	1	JGAF	
O=C1NCN(c2ccccc2)C12CCN([C@H](c1ccccc1)c1nnnn1Cc1ccccc1)CC2	72120527	ULABYQZWINHTSC-RUZDIDTESA-N	479.588	3.239	0	3	JGAF	
CC(C)(C)n1nnnc1[C@H](c1ccnc2ccccc12)N1CCC2(CC1)C(=O)NCN2c1ccccc1	95566941	OHPNHFDPHMVPSB-DEOSSOPVSA-N	496.619	3.494	0	3	JGAF	
Cc1cccc2c1NC(=O)[C@@H](CC(C)C)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O	786583	CGODJQINAUQVIZ-NOZRDPDXSA-N	498.668	3.201	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCOCCO	4152535	XZTJRHFDSYQEFG-CTNGQTDRSA-N	450.894	3.095	0	1	JGAF	
O=C(O)C[C@@H](NC(=O)[C@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cccs2)c1	13803226	ZMNAHKMVEDGEFB-SIKLNZKXSA-N	498.649	3.461	0	1	JGAF	
CC[C@H]1O[C@]2(C)[C@@H](O)[C@@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)O[C@@]1(C)[C@@H]2OC(C)=O	13827594	QXCOFYWOWZJFEA-NXRNGPMESA-N	460.523	3.100	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(n2nnc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1	43201134	SCIOWJWEEDMNRR-UHFFFAOYSA-N	491.549	3.080	0	1	JGAF	
C[C@@H]1Cc2ccccc2S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1	72125163	VVKDKOMJDFZAIT-BVYCBKJFSA-N	474.623	3.366	0	1	JGAF	
CC(C)C[C@H](NCCc1ccc(S(N)(=O)=O)cc1)c1nc(C(C)C)c(N2CCOCC2)o1	72185797	GKMCIQWILGWYSL-FQEVSTJZSA-N	464.632	3.202	0	1	JGAF	
O=C1[C@H]2[C@H]3C(c4ccc(O)cc4)=C(c4ccc(O)cc4)[C@@H]([C@H]2C(=O)N1c1ccccc1)S3=O	84653420	ATNIZSILVRCDMK-YMOLMAJCSA-N	457.507	3.328	0	1	JGAF	
Cc1cnc(NC2CCOCC2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1	89469372	JGDOAGPWBLMXLH-HXUWFJFHSA-N	455.946	3.488	0	1	JGAF	
N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NCCc2ccccc2)cc1	95575465	QOFAEGAWTHNSSP-SVBPBHIXSA-N	497.643	3.021	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@H](C)N(C)C[C@H]1C	95690999	TWDPSDBESUIWDD-LRAJWGHMSA-N	473.574	3.371	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O	95702122	OMPBOIABKLXAGH-SAHWJRBASA-N	490.597	3.130	0	1	JGAF	
COCC(=O)N1CC2(CCN(Cc3ccccc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO	95796295	CFUPJBLPFAFPTJ-QHCPKHFHSA-N	463.578	3.232	0	1	JGAF	
CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95848954	DGSOXKKLHVIDDH-VKDGWMQASA-N	492.661	3.231	0	1	JGAF	
O=C(NC1CCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1CCc1ccccc1	95880888	HGFUITBTZQHEBU-QKBZBAIHSA-N	483.612	3.390	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1	95892061	BQTFYWBFEVOYIE-DSKINZAPSA-N	499.568	3.232	0	1	JGAF	
CCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@H]2[C@@H](CO)O1	95899845	HBXIWMAFECUACR-USHXRURQSA-N	469.538	3.250	0	1	JGAF	
COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCn3cc(-c4ccc(F)cc4)nn3)O[C@H]2CO)cc1	95907551	VXZHVQNSNQLLRT-XPNTWCBSSA-N	469.517	3.213	0	1	JGAF	
CNC(=O)CN1CC[C@@H](Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1	96911237	AWIBZULFCHWDKS-CYBMUJFWSA-N	459.909	3.374	0	1	JGAF	
CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@@]432)[C@@]1(C)/C=C/C(=O)O	103584656	GUIYORVNNIUEBH-VXMQHBSGSA-N	472.534	3.445	0	1	JGAF	biogenic,in-vitro
O=C(c1ccc(OCc2c(-c3ccc(F)cc3)noc2C(F)(F)F)nc1)N1CCS(=O)(=O)CC1	141398549	IIFSDTDQZYRQEH-UHFFFAOYSA-N	499.442	3.344	0	1	JGAF	
CCN(C(C)=O)c1cc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)cnc1OC	169338522	IFDRDDFCTSZUNC-CMDGGOBGSA-N	464.540	3.075	0	1	JGAF	
COc1cc(OC)nc(NCCn2cc(NC(=O)c3ncoc3-c3ccc(C)c(C)c3)cn2)n1	201584818	UMRVJYKKUSVFLK-UHFFFAOYSA-N	463.498	3.327	0	1	JGAF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccnc(F)c5)C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	253677920	QFXMZPMETHFAKP-YZHRWHOESA-N	495.595	3.098	0	1	JGAF	
CCCCNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(C[C@H]3CC[C@H](N)CC3)c2n1	261189066	YKSFAELRDYTAHZ-KESTWPANSA-N	463.634	3.027	0	1	JGAF	
O=C(C[C@@H]1[C@@H]2C=CC=C[C@H]2C(=O)N1c1ccc2ccc(Cl)nc2n1)N1CCC2(CC1)OCCO2	261515698	ODCORAJVSLDYFP-GUDVDZBRSA-N	480.952	3.112	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(Br)cnc2[nH]1	586945592	JNJDGFIYCNJUCT-CYBMUJFWSA-N	451.346	3.153	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1	587172103	ZWSLDFYTUGXMQY-OAQYLSRUSA-N	488.566	3.020	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OCC(=O)N3CCOCC3)c(OC)c1)CC2=O	587473885	CQLJXVDUPHRYNF-QFIPXVFZSA-N	455.507	3.297	0	1	JGAF	
N=C(NCc1c(N2CCCCC2)cccc1C(F)(F)F)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1	653849869	GIRXMXSRRLUZHK-IBGZPJMESA-N	491.514	3.104	0	1	JGAF	
Nc1nc(S)nc(O)c1C(c1ccc(OCc2ccccc2)cc1)c1c(N)nc(S)nc1O	958563516	KQBMPZCTTBSLQU-UHFFFAOYSA-N	480.575	3.179	0	1	JGAF	
CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(C)(C)[C@]12N[C@H](C(=O)O)Cc1c2cnc2ccccc12	963228907	OTHOYASTARKIBJ-BKCZMFJTSA-N	497.592	3.485	0	1	JGAF	
CN1CCN(c2ncc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C3CCOCC3)s2)CC1	1857565923	MWPLILKTWXIOHN-OAQYLSRUSA-N	453.612	3.144	0	1	JGAF	
CC(=O)O[C@]12C[C@H](C)[C@](O)(CCC3=CC(=O)OC3)[C@]3(C)CCC[C@](C)([C@@H]4CCC[C@H]4NN1)[C@H]23	2356353577	QXSLYFITPGPAHA-GAXKRQDRSA-N	460.615	3.369	0	1	JGAF	
CC1=CCC[C@H](C)[C@H](O)C(C)=C[C@H](C)[C@H](O)[C@H](O)C[C@H](C)[C@@H](O)c2cc(O)cc(c2)NC1=O	2356688469	BCRHWPOSFBJLLY-CQBIQTDOSA-N	461.599	3.432	0	1	JGAF	
CCOc1ccc(CCNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc1	791009	CSLUFLZYWSHNRE-UKILVPOCSA-N	480.609	3.414	0	1	JGAF	
O=C(c1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2cccs2)c1=O	25225212	WUBROFALYISSTQ-ZBFHGGJFSA-N	473.551	3.109	0	1	JGAF	biogenic
CCN(CCc1ccccn1)C(=O)c1cc(N)n2nc(-c3ccc(Br)o3)nc2c1	26980986	RYWUMSBDUIMJQE-UHFFFAOYSA-N	455.316	3.434	0	1	JGAF	
O[C@@](CN1CCN(CCCOc2ccc(Cl)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F	45300242	LKVIIFMPPHHJHH-DEOSSOPVSA-N	491.970	3.184	0	1	JGAF	
COc1cc(C)c(S(=O)(=O)N2C[C@@H](C(=O)N(C)C3CCN(C)CC3)c3ccccc32)c(C)c1C	49785409	CDODPCDVFQGXAS-JOCHJYFZSA-N	485.650	3.466	0	1	JGAF	
COc1ccc(CNC(=O)[C@@H](CCO)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	66102076	TXLYXUUUCJMJRM-HHHXNRCGSA-N	473.617	3.470	0	1	JGAF	
O=C(c1nnc(-c2ccc(OC(F)F)cc2)o1)N1CC(Oc2ccc(CN3CC4(COC4)C3)cc2)C1	68247222	PMCFPYURNGHQPS-UHFFFAOYSA-N	498.486	3.074	0	1	JGAF	
O=S1(=O)c2ccc(cc2)Cn2cc[n+](c2)Cc2cccc(c2)C[n+]2ccn(c2)Cc2ccc1cc2	72120549	SKIXUAYFGFWGGV-UHFFFAOYSA-N	482.609	3.204	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C(=O)OCCCCN(C)C)C(C)C)cs2)c1	82082600	QKWLXZGJCSEAII-FQEVSTJZSA-N	463.600	3.467	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@@H]1C	95688987	NNNVUZWVJCJNJO-LLJLJFOGSA-N	454.571	3.046	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)c2ccccn2)C[C@@H]1C	95692496	ICZJHRYDJKYLQD-HOOSLVGPSA-N	494.592	3.077	0	1	JGAF	
COC(=O)c1ccc(CN2CC(=O)N3[C@@H](CO)[C@@H](c4ccc(-c5ccccc5F)cc4)[C@@H]3C2)cc1	95798076	WMHJETGCEBHJCT-KLJDGLGGSA-N	474.532	3.450	0	1	JGAF	
Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cncnc4)cc3)[C@H]2C1	95873852	WDCJWRHMHPNYLK-MZKUHISZSA-N	478.618	3.065	0	1	JGAF	
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]2N1Cc1cc(F)ccc1F	95881391	GGDCOKGBSDSLAN-KZKYLIHBSA-N	497.517	3.233	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(F)cc2)O1)NCc1ccccc1Cl	95886099	XAUNYBFVYROVKE-AWAHEQQVSA-N	476.976	3.295	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3cccc(F)c3)O[C@@H]1CO2	95889206	OSUAFHLYKYTXBE-XKCSPQBFSA-N	498.555	3.054	0	1	JGAF	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc(Br)c2)[C@@H]1C(=O)c1ccco1	100286727	CAZVULSJZDAPEO-MSOLQXFVSA-N	456.296	3.280	0	1	JGAF	
C[C@H](Nc1ccc(F)cc1)c1cc(C(=O)NCCN(C)C)cc2c(=O)cc(N3CCOCC3)oc12	116738200	CDABTZXKPVOWOE-KRWDZBQOSA-N	482.556	3.233	0	1	JGAF	
CCOC(=O)N1CCC(Oc2ccc(S(=O)(=O)CC)cc2-c2cn(C)c(=O)c3[nH]ccc23)CC1	146704804	VHKKSPJJUSGWCF-UHFFFAOYSA-N	487.578	3.327	0	1	JGAF	
O=C(Nc1ccc(C(F)(F)F)cn1)N1CC=C(c2ncc(C[C@H](O)CO)cc2Cl)CC1	149079477	LUMWSKDNTCTYFL-HNNXBMFYSA-N	456.852	3.366	0	1	JGAF	
Cc1ccc([C@@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)[C@]2(C)CCCO2)o1	207374277	VWSXKWXISJLOQM-VWNXMTODSA-N	453.495	3.057	0	1	JGAF	
CN1C(N)=N[C@](C)(c2sc(-c3ccc(F)c(-c4nnco4)c3)cc2Cl)CS1(=O)=O	219686435	UKDMICDMAJRMJA-KRWDZBQOSA-N	455.924	3.063	0	1	JGAF	
COc1ccc2cc1-c1cc(ccc1OC)[C@@H]1C[C@H](O)[C@@H](O)[C@H]3CCC[C@H](C[C@H](O)CC2)N13	238753383	NHAMBFHTELHJSW-KBJAITAESA-N	453.579	3.458	0	1	JGAF	
COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5nc(N)nc(Cl)c5[nH]4)[nH]c23)cc1	586952437	DDMPPTRZVONGRV-UHFFFAOYSA-N	469.914	3.546	0	1	JGAF	
C=CS(=O)(=O)N(CCCC(=O)O)C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1	618020216	MANAXXNBDYMNNK-UHFFFAOYSA-N	450.479	3.190	0	1	JGAF	
COc1ccccc1[C@@H]1Oc2c(ccc(OC)c2OC)[C@@]2(N[C@H](C(=O)O)Cc3cccc(F)c32)C1=O	962909082	VWCXOISEAUSFJS-PUIUQNQWSA-N	493.487	3.397	0	1	JGAF	
COc1c(F)ccc([C@]2(C)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c1F	963687091	NLXDAVUQSDBSQJ-BCQCSXDESA-N	496.510	3.269	0	1	JGAF	
COc1ccc(Cc2nc(=O)c3c(C)nc([C@@H](CC[C@H](O)c4ccccc4)[C@H](C)O)n3[nH]2)cc1O	1772585998	BWJJVVGIPCKJAC-VDGAXYAQSA-N	478.549	3.009	0	1	JGAF	
NC(=O)c1cc(Cl)c2c(Cl)c(I)n([C@H]3CCC[C@H](N)C3)c2n1	1772601217	MHYXMWPAQOHZQD-BQBZGAKWSA-N	453.111	3.489	0	1	JGAF	
NC(=O)c1cc(Cl)c2c(Cl)c(I)n([C@@H]3CCCNCC3)c2n1	1772628842	LCPFTSAYXQZOCT-SSDOTTSWSA-N	453.111	3.361	0	1	JGAF	
CS(=O)(=O)CCn1c(Cn2cc(S(C)(=O)=O)c3ccccc32)nc2cc(Cl)ccc21	1857746909	RVWSPSOEJVDDPF-UHFFFAOYSA-N	465.984	3.141	0	1	JGAF	
CCCCC[C@H](O)C[C@H](CCc1ccc(O)c(O[C@H]2CCN[C@@H](CNC)C2)c1)OC(C)=O	2356778911	HHWHLJFIMJPJII-LDVJMBRRSA-N	450.620	3.307	0	1	JGAF	
O=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@@H]1CO	95570647	JLBHWNUEZALAQX-TUNNFDKTSA-N	457.481	3.344	0	3	JGAF	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(F)cc2)[C@H]1C(=O)c1cc2ccccc2o1	1812893	BIKDBJIRKKYRPL-XZOQPEGZSA-N	464.493	3.246	0	1	JGAF	
COCCOCc1nn(C)c2c1N=C(c1ccc(-n3c(C)nc4cnccc43)cc1)CC(=O)N2C	13743176	SRHUALNNXPROQH-UHFFFAOYSA-N	473.537	3.113	0	1	JGAF	
Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CCO2	59223658	FBGUGRUHZTVCSL-UHFFFAOYSA-N	453.474	3.002	0	1	JGAF	
O=C(Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1)c1ccncc1	82158316	YINIXQQYZNNYAH-UHFFFAOYSA-N	452.474	3.395	0	1	JGAF	
CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21	82173519	HTYDGBJWZNKXKK-HBFSDRIKSA-N	461.628	3.183	0	1	JGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2o1	84415189	JBEVAWMNEBELDV-ZCYQVOJMSA-N	498.583	3.290	0	1	JGAF	in-vivo
CC[C@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C	84687343	OGKHJWOBRXTQPO-YDWJEQILSA-N	495.108	3.280	0	1	JGAF	
O=C(N[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5)c1ccc(Cl)cc1	87723622	TXKIESIEWNDVGJ-PTNQIIBFSA-N	480.992	3.408	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)CC1CCCC1	95701875	YTHOKDCUFQOJKO-QMTMVMCOSA-N	454.409	3.186	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)Cc1cccnc1	95702336	CVLCILHBMUDDKV-WZOHSFFVSA-N	460.578	3.496	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CCN(CC2CCCCC2)CC1	95796298	BZTKMVQRNBZKQT-HSZRJFAPSA-N	489.682	3.409	0	1	JGAF	
CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2Cc1ccccc1F	95880645	FRYLOIRJWOJPMI-GATIMQMVSA-N	465.569	3.197	0	1	JGAF	
Cc1cc(-c2noc(-c3scc(CC(C)C)c3C)n2)cc(C)c1OC[C@H](O)CNC(=O)CO	103257907	OVKKFHCTLCSFTN-LJQANCHMSA-N	473.595	3.437	0	1	JGAF	
CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3F)ccc2NC1=O	103297387	HMLAPTUUKAUTCP-SFHVURJKSA-N	459.421	3.496	0	1	JGAF	
CS(=O)(=O)c1ccc(N2CCN(C(=O)[C@H](c3ccc(Cl)cc3)c3cncnc3)CC2)cc1	103302027	FRZSLHWYVJOSPM-JOCHJYFZSA-N	470.982	3.014	0	1	JGAF	
NC(=O)N1CC[C@@](O)(c2ncc(-c3cccc(Nc4nccc(C(F)(F)F)n4)c3)s2)C1	141699749	CFYITVSWQNJPML-SFHVURJKSA-N	450.446	3.335	0	1	JGAF	
COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@H]([C@@H]21)N3S(=O)(=O)Nc1cc(F)c(F)cc1F	169353828	MGHRYTFHGHZSPC-NJDAHSKKSA-N	481.496	3.132	0	1	JGAF	
C[C@H](O)C#Cc1c(N)ncnc1N[C@H](C)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1	220672541	GLZTYCNWUIEVIB-LSDHHAIUSA-N	460.925	3.317	0	1	JGAF	
C[C@]12CC[C@H](OS(=O)(=O)O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O	255214501	HAXKWAFMTWSKKD-KJRPADTMSA-N	482.595	3.040	0	1	JGAF	
O=S(=O)(c1ccc2c(c1)OCCO2)[C@H]1CC[C@@H](S(=O)(=O)c2c(F)cccc2F)CC1	299813817	OTWVDUYNRRJNNO-OKILXGFUSA-N	458.504	3.295	0	1	JGAF	
COc1nc(OC)nc(-c2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)n3ccccc23)n1	473112051	CNRTYBCIQHAYKZ-UHFFFAOYSA-N	450.451	3.065	0	1	JGAF	
CC(C)=CC(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)/C=C/[C@H](C)C2=O	473169030	LWBOLXISYJZCPC-BBMYCWDOSA-N	450.572	3.078	0	1	JGAF	
C[C@]1(c2cccc(S(=O)(=O)NCC(=O)O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587370877	YKUAIPIPCXCSDQ-LADGPHEKSA-N	485.489	3.169	0	1	JGAF	
Cc1nn(CCC(=O)N2CCOCC2)c(C)c1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587759023	RRLIVMMHZWCPCW-FATZIPQQSA-N	493.421	3.448	0	1	JGAF	
COc1cccc(/C=C/C(=O)N[C@@H](COC(=O)c2ccccc2)C(=O)NC2CCCCC2)c1	653804907	KIJJHXHULICQLQ-TVXVBNPNSA-N	450.535	3.499	0	1	JGAF	
CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)O[C@H]3CCOC3)c2cn1)c1ccc(F)cc1	1772588904	QCLVREDUGCZKBQ-KSSFIOAISA-N	472.477	3.068	0	1	JGAF	
C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)CO1	1772646989	NCLSCERPSPVBHT-MKXJDEKUSA-N	467.473	3.361	0	1	JGAF	
COc1ccc(/C=C/C(=O)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1O	1857606787	IWZCQSYGFOODJS-PKNBQFBNSA-N	485.540	3.008	0	1	JGAF	
CC1(C)C(=O)[C@H]2C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@H]1CC(=O)O	2356698393	UKTUQKGXNWDYAI-AIRBPGSESA-N	470.518	3.246	0	1	JGAF	
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C(F)(F)F)cc1)N[C@]21CCCN(Cc2ccco2)C1=O	61921188	RPHWDIUNJCSWMQ-FZONSQQESA-N	475.467	3.125	0	3	JGAF	
COc1cc(Br)c(-c2onc(C(C)(C)C)c2C(=O)NCCOCCO)cc1OC	2483851	MVYHMPIRUYDSCD-UHFFFAOYSA-N	471.348	3.158	0	1	JGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCOCCO	4206589	JRMIMGGTEBNKJL-ICSRJNTNSA-N	497.773	3.328	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1	4381569	QAAJUQVYAFSUEO-NXCFDTQHSA-N	488.584	3.274	0	1	JGAF	
CN(C(=O)[C@H](Cc1ccc(C(=N)N)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1	13440093	TVTAJKGLDXBFHL-DEOSSOPVSA-N	478.618	3.414	0	1	JGAF	
O=C(Nc1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C(=O)O)cc1)c1c(Cl)cncc1Cl	14962347	ANLDFTFTWRSYQH-GUBQMWQZSA-N	491.375	3.283	0	1	JGAF	
CCCCNC(=O)c1c(OC)cc([C@H]2OC(c3ccc(N)c(C)c3)=NN2C(C)=O)cc1OC	27518509	DEYZJJYHAQJRSX-XMMPIXPASA-N	454.527	3.363	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1	64587548	YKABHUXQCDNVQB-BBVXACFBSA-N	498.627	3.349	0	1	JGAF	
O=C(O)COC1CN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)C1	71319132	GKXLACKKALNWDA-UHFFFAOYSA-N	462.384	3.298	0	1	JGAF	
COCCCNC(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1cc(OC)c(OC)c(OC)c1	82143363	CSQVXBHOFZWMQL-CALCHBBNSA-N	472.586	3.418	0	1	JGAF	
CCCC(=O)N1CC2(C1)CN(C(=O)Nc1c(C)noc1C)[C@H](CO)c1c2c2ccc(OC)cc2n1C	95662726	PBDNYDHNDHFDAV-HXUWFJFHSA-N	495.580	3.253	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1ccncc1)[C@@H](C)CO2	95687309	GWCWPZHEBBSOFV-STSQHVNTSA-N	482.581	3.077	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(/C=C/c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95711114	YVQHZTJPCFDKRP-NTTWMNJNSA-N	486.634	3.494	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)Nc3ccccc3)O[C@H]1CO2	95888429	NKUSEJOADMVQCK-VCOUNFBDSA-N	466.538	3.237	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@@H](CO)O1)NCC1CC1	95900761	HFXZOAOZNJYYEY-KLYAEHFASA-N	469.513	3.380	0	1	JGAF	
CO[C@H]1[C@@H]([C@H](CC(N)=O)N(Cc2ccccc2)C(=O)Nc2ccc(C)cc2)O[C@@H]2OC(C)(C)O[C@H]12	103272499	MNMMWFCGVBHBQQ-LKAHAZCJSA-N	483.565	3.165	0	1	JGAF	
COc1cc(N(C)CCCO)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C	114235111	PPPDATIUXAGJGR-UHFFFAOYSA-N	454.575	3.163	0	1	JGAF	
Cn1cc([C@H](NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2ccc(C#N)c(F)c2)cn1	207549845	HBBURBVOOIZAEO-XMMPIXPASA-N	485.523	3.484	0	1	JGAF	
CC[C@@H](C)C(=O)OC/C1=C\CC/C(C)=C/[C@H]2OC(=O)[C@@H](CN3CCCCC3)[C@@H]2[C@H](O)[C@@H]1OC(C)=O	238738637	JFBIUVKGFWELMB-SHWOEQKKSA-N	491.625	3.179	0	1	JGAF	
O=C1Nc2ccc(Br)cc2[C@]12c1c(O)nc(O)nc1Nc1[nH]nc(-c3ccccc3)c12	299871193	YAHADTCLZKRGCG-NRFANRHFSA-N	477.278	3.384	0	1	JGAF	
Cc1c(Br)ccc2nc(-c3nn(C)c(C(=O)O)c3I)[nH]c12	587180194	OOMWYLPAAZZQID-UHFFFAOYSA-N	461.057	3.337	0	1	JGAF	
COC(=O)C(C(=O)OC)c1cc(OC)n(-c2nc(-c3ccc(F)cc3NC(C)=O)cs2)c1OC	587946214	UNWQCALNDBCZGD-UHFFFAOYSA-N	491.497	3.145	0	1	JGAF	
COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCN(C)CC5)cc4)CC3)o2)cc1	653740616	FEVDGOBPECQEPO-UHFFFAOYSA-N	491.592	3.176	0	1	JGAF	
CC(=O)c1ccc2c(c1)[C@@]1(C(=O)Nc3cc(N)c(F)cc31)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962623793	LWNXGIAZFLMRKD-YADARESESA-N	469.469	3.053	0	1	JGAF	
Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)nc3)ccc21	1857751256	VPKUEUNYZBCMJD-QGZVFWFLSA-N	468.561	3.015	0	1	JGAF	
CCC(C)=CC(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@@]1(O)[C@H](O)[C@@]1(C)CC[C@@H](O1)C(C)(C)C=C[C@H](C)C2=O	2356635381	YMEAIOHYSIGDJY-CITCNTFDSA-N	464.599	3.468	0	1	JGAF	
COc1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)c1	6577043	YDYXCGAALCDSHS-KRWDZBQOSA-N	455.536	3.291	0	3	JGAF	
O=C1Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2N[C@@H]1CSCc1cccc(F)c1	9490828	ZQALPIGURRNUDM-OAQYLSRUSA-N	471.554	3.471	0	3	JGAF	
Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2ccccc2F)[C@H](C)C(=O)NC2CCCC2)cc1	12473194	ALWZYIWHEWSYRX-JTYJAPAGSA-N	487.597	3.302	0	3	JGAF	
O=C(C[C@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO	61948560	IGHLVEHMNFDNAF-HWVKRPHSSA-N	496.579	3.240	0	3	JGAF	
COCc1cn(-c2ccc3c(c2)[C@@]2(CC(=O)N(C)[C@@H]2c2ccccc2)C(=O)N3CC(C)C)nn1	203470851	IUHWUKLFBSYUFW-AOYPEHQESA-N	459.550	3.258	0	3	JGAF	
CC(=O)NCc1cc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)ccc1S(N)(=O)=O	13588995	DYOGJSCHXUCRIS-UHFFFAOYSA-N	452.458	3.150	0	1	JGAF	
CC(=O)NC[C@H]1CN(c2ccc(N(C)C3CCN(C(=O)/C=C/c4ccco4)CC3)c(F)c2)C(=O)O1	28958910	YFMWOQANRBLCOZ-PVHVJQTOSA-N	484.528	3.021	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)[C@@H](CC(=O)N2CCCCC2)c2cc3ccccc3nc2-1	29395989	LQUNEJBFXKXHQX-IDISGSTGSA-N	473.529	3.023	0	1	JGAF	
CCc1c2c(nc3cc(Br)ccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	38658494	AVCWDSVXRPABRM-QFIPXVFZSA-N	455.308	3.405	0	1	JGAF	
Cc1cn([C@H]2C=C[C@@H](CO[P@]3(=O)OCc4cc(C(C)(C)C)cc(C=O)c4O3)O2)c(=O)[nH]c1=O	40410783	UADUHYMQZJWNPL-DHYFDCLWSA-N	476.422	3.143	0	1	JGAF	
CN(C)C(=O)c1ccc(CN(C)C(=O)CNC(=O)c2nc3ccccc3n2Cc2ccccc2)cc1	40936946	BQMBYOCXBIERMT-UHFFFAOYSA-N	483.572	3.175	0	1	JGAF	
COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(I)cc3)c2=O)c1	43077521	CRXUEUHJLRJWGE-UHFFFAOYSA-N	489.313	3.394	0	1	JGAF	
COc1cc([C@H]2Oc3cc(OCCO)c4c(c3C[C@H]2O)CCc2cc(O)ccc2-4)ccc1O	85568216	SZSANOYMQDHKSS-QFQXNSOFSA-N	450.487	3.280	0	1	JGAF	biogenic,in-vitro
CC(C)C[C@H](C(N)=O)N(Cc1ccc(CN(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1	95552486	CUMLBUZZTGRWRY-OAQYLSRUSA-N	452.020	3.493	0	1	JGAF	
COc1ncc(-c2cc(C)cnc2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1	95561115	ZBFFVKAVOLWHAN-UHFFFAOYSA-N	461.444	3.302	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95680599	AIQFTOWLBKOXQO-OBWXTZQISA-N	485.556	3.431	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@@H](C)NC[C@H]1C	95688070	VUUSHTJGSOITPE-MCFFVMPBSA-N	496.029	3.234	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95711625	ZSALIRKJXPROPQ-UZWFEHOCSA-N	459.612	3.015	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@@H]21	95892103	YQKQVGSXJQSTBB-NMVJMZGASA-N	491.588	3.307	0	1	JGAF	
O=C(O)CCC/C=C/C[C@H]1[C@@H]2CC[C@H](O2)[C@H]1CNC(=O)CNC(=O)CSc1ccccc1	100664996	SPDCRJBFMONBLH-DDBIJSNSSA-N	460.596	3.006	0	1	JGAF	
CC1(C)C(=O)N(C2[C@@H]3CC4C[C@@H]2CC(C(N)=O)(C4)C3)C[C@H]1COc1ccc(-n2ccnc2)cc1	113590615	AVSHDHHSWZFVQY-PANAQBGWSA-N	462.594	3.416	0	1	JGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CC[C@H](C4)O5)cn3)nc2n1C1CCCC1	118585116	PQXREXAVKNZBOV-BGYRXZFFSA-N	489.580	3.390	0	1	JGAF	
CC(C)NC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1	139634877	TXZNDZJPVNAIIV-OALUTQOASA-N	490.608	3.280	0	1	JGAF	
CCNCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCNCC1	220393270	QCJCLGCODYYHRY-UHFFFAOYSA-N	465.627	3.025	0	1	JGAF	
CCn1c(NC2CCCC2)nc2cc(C(=O)Nc3ccc(N4CCC(O)CC4)nc3)sc2c1=O	299835052	LODICLHCHFLBBB-UHFFFAOYSA-N	482.610	3.441	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)c2cccnc2Oc2ccccc2)C1	299873989	ARPKTKRXWHBZLW-BKULYWANSA-N	494.592	3.011	0	1	JGAF	
COc1cc2c3c(c1)O[C@]1(C(=O)c4c(O)cc(O)cc4O[C@@H]1c1ccc(O)cc1O)[C@@H](C2)C3=O	587455291	LTEXTLQLGAOSHK-QRQOSXKCSA-N	462.410	3.020	0	1	JGAF	
CC1(C)O[C@H](C(=O)Nc2nc3ccccc3s2)[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)O1	1772601257	NKZDPQLYBIGQNV-SFTDATJTSA-N	480.590	3.099	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C3CC3)cn2)C[C@@H]1c1ccc(Cl)s1	1772612567	HFJJZTJJBMGMOE-QGZVFWFLSA-N	481.043	3.284	0	1	JGAF	
Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(C(=O)C(C)C)cn4C)n2)cc1CN1C[C@H](O)CO1	1772655451	BLFQYOOGPVKCNI-IBGZPJMESA-N	475.553	3.153	0	1	JGAF	
NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)C2CCCCC2)cc1Cl	1857568352	DBESSYOOZDFQBR-UHFFFAOYSA-N	463.021	3.156	0	1	JGAF	
CC(=O)N1CCN(C(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNS(=O)(=O)c3ccc(F)cc3)C=C2C)CC1	2356307554	BOIIEDRCPQYGCX-AWRGLXIESA-N	493.645	3.039	0	1	JGAF	
CC1=C(C)[C@H]([C@@H]2O[C@]3(O)C[C@@H]4c5c(O)cccc5[C@H](O)C[C@@H]4[C@@H]4CC[C@](O)([C@H]2C)[C@]43C)OC1=O	2356821457	GBALDQDQKBKJBM-PJXPOWNYSA-N	470.562	3.066	0	1	JGAF	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc3c(c2)OCO3)NC(=O)N1CCCC(=O)O	13125831	FMJJUGXVYSKUGE-QFIPXVFZSA-N	452.463	3.364	0	3	JGAF	
Cc1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)s3)C2)c(=O)n(-c2ccccc2)n1C	201439925	MNKVUMPUBFVRIC-OAHLLOKOSA-N	495.026	3.239	0	3	JGAF	
CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCOC)CC(=O)N23)cc1OC	15955741	SNXSQPOQZIZRPL-RLWLMLJZSA-N	477.561	3.297	0	1	JGAF	biogenic
CC1=C(C)C(=O)O[C@@H]([C@]2(C)OC(=O)[C@]34CC[C@H]5[C@@H](C[C@H]6O[C@]67[C@@H](O)CCC(=O)[C@]57C)[C@@H]3CC[C@@H]42)C1	42805598	PGJRQHKPPYIVQE-BGDMQGTOSA-N	484.589	3.264	0	1	JGAF	
COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(CCN3CCC[C@@H]3CO)c2c1	43068787	IADOCWRKQXCBQM-GOSISDBHSA-N	468.550	3.363	0	1	JGAF	
COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc2c1CN(C(=O)[C@H](C)N)C2	59114837	OTELFDIPNLPDHY-AWEZNQCLSA-N	487.482	3.019	0	1	JGAF	
COc1ccc(Cn2c(=O)c3c(Cl)cc(Cl)cc3n(C3CCN(C=O)CC3)c2=O)cc1OC	59224819	UAQJMAIYJHSDEW-UHFFFAOYSA-N	492.359	3.329	0	1	JGAF	
O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1ccc2ccccc2c1	64415789	SGQZPQLYBRRDMU-UHFFFAOYSA-N	464.516	3.276	0	1	JGAF	
NC(=O)[C@H]1CCCN(c2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccc(F)cc3)n2)C1	82140855	MJDWULXKPYSPLD-SFHVURJKSA-N	465.504	3.096	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1	82197083	HUWDIHVMQKHVBV-UZEXJZFCSA-N	464.606	3.291	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)c2ccncc2)C[C@@H]1C	95690847	YAZRVZYRDGQLIX-HOOSLVGPSA-N	494.592	3.077	0	1	JGAF	
Cc1cnc([C@@H]2C[C@@H]3Cc4[nH]ncc4[C@@H](C2)N3S(=O)(=O)c2ccc(C(F)(F)F)nc2)o1	102071430	LEBFIEKFLKFSDA-XHBSWPGZSA-N	453.446	3.354	0	1	JGAF	
O=C(O)C1=C(O)[C@@H](C(=O)O)[C@]23CCCCCCCCCC[C@@]12[C@@H](C(=O)O)C(O)=C3C(=O)O	105482904	ZMKPCPGPHSPHTG-ACZWKMSESA-N	452.456	3.096	0	1	JGAF	
O=C(O)C1(N2CCC(n3c(=O)c(N4C[C@H]5CNC[C@@H]5C4)nc4ccccc43)CC2)CCCCCCC1	114765929	WTRFMBLDEAVIBV-NHCUHLMSSA-N	493.652	3.257	0	1	JGAF	
CN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(-c4ccccn4)no3)n2)CC1	140132222	ONTYTWDIYZKTAC-UHFFFAOYSA-N	472.557	3.235	0	1	JGAF	
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)cc1	166470710	AXEVKFMPRCUYAQ-UHFFFAOYSA-N	451.508	3.389	0	1	JGAF	
Cn1cc(-c2cccc(Cc3c4c(nn3C)CCc3cnc(Nc5ccn(C)n5)nc3-4)c2)cn1	207805802	FNNJMLPKSOMUFS-UHFFFAOYSA-N	451.538	3.444	0	1	JGAF	
O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC[C@@H]2CC[C@H]3[C@H](C2)C3(F)F)cc1F	261096581	FMYQPHFDUVYTAS-DQYPLSBCSA-N	458.502	3.444	0	1	JGAF	
O=S1(=O)[C@@H]2C[C@H]3C=C[C@@]2(O3)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(C(F)(F)F)c1	299812517	FAAWNQALUCXMAA-YXIAPDDASA-N	465.493	3.289	0	1	JGAF	
O=S(=O)(Cc1nc2cc(I)cnc2[nH]1)Nc1ccc(N2CCCCC2)cc1	586951292	UCNLQXMHOXCIFK-UHFFFAOYSA-N	497.362	3.495	0	1	JGAF	
COc1cc2c3c(c1)O[C@H](c1ccc(OCC(=O)N4C[C@H](C)O[C@H](C)C4)c(OC)c1)[C@@H](C2)C3=O	587439514	VBDUGEFFOZUFRS-VXJNDPLGSA-N	467.518	3.207	0	1	JGAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)o1)[C@@H](C2)C3=O	587447733	DZXJVHJKHFPIOZ-UQBPGWFLSA-N	481.526	3.465	0	1	JGAF	
CCOC(=O)CCOCCCOCCc1nc2cc(C(=O)OCC)cc(Br)c2[nH]1	587566398	KWUXVOLMNCNARR-UHFFFAOYSA-N	471.348	3.421	0	1	JGAF	
COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCc1nnnn1C	587756399	DIHCLNJCNZRGHJ-PRWKNARSSA-N	462.323	3.323	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1	587839509	HLHCXJSFAWPWLX-ZUOKHONESA-N	469.376	3.233	0	1	JGAF	
COC(=O)CC(=O)Nc1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1	653819873	WMBLXKZEGFJMRR-UHFFFAOYSA-N	459.094	3.294	0	1	JGAF	
COc1ccc2c(c1OC)[C@](C)([C@H](CN1C(=O)c3ccccc3C1=O)C(C)=O)N(C)[C@H](C)C2	962625181	LQEVWTUWRSLMGH-IXWFPJNJSA-N	450.535	3.297	0	1	JGAF	
CCCOCCc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1	1857557590	BJLRFXBDKXVNOU-HMXWYGJXSA-N	468.999	3.146	0	1	JGAF	
CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(NS(C)(=O)=O)ccc3s1)CCNC2	1857596373	UDZSWUMOJSDBNZ-UHFFFAOYSA-N	493.680	3.369	0	1	JGAF	
Cc1c(C(=O)N2CCC(c3nc(-c4ccncc4)cs3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857607039	ANOKIDNARRBCBZ-UHFFFAOYSA-N	486.561	3.055	0	1	JGAF	
C[C@@H](CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)C[C@H](O)[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O	2356813420	CGPYXOCZBMZIIR-NGLZBMGXSA-N	466.659	3.446	0	1	JGAF	
CC[C@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	4205375	LBYFVQUGAFGHDS-CVAIRZPRSA-N	462.930	3.345	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCCOCCO	4296824	YQUARKBRHPFOBP-TZIWHRDSSA-N	450.894	3.095	0	1	JGAF	
CC(C)NC(=O)CN(C)Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1	8943823	QKWHQTBAYSKNLJ-UHFFFAOYSA-N	464.657	3.331	0	1	JGAF	
CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1	13687573	NQEGSKXLUMFKJZ-XMMPIXPASA-N	458.606	3.439	0	1	JGAF	
COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5ccnc(N)c5c4)C3=O)cc2c1	26567913	FBXKQKLNWKCKSK-QHCPKHFHSA-N	476.558	3.058	0	1	JGAF	
CCOC(=O)/C=C1\[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	27193858	STJKPKXVKRLZAP-LTLSUGFWSA-N	471.517	3.117	0	1	JGAF	
NC(=O)N1CCC[C@@H](CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1	27989918	ZFMMYZMTTNRMCF-AVRWGWEMSA-N	482.028	3.248	0	1	JGAF	
COc1ccc2c(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(Br)ccc2c1C(F)(F)F	28376162	VRJCTMWMFYEYOM-JTQLQIEISA-N	464.190	3.287	0	1	JGAF	
Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccc(F)cc2)c(C)c1	40880592	YTUPVOSKWNUXRI-UHFFFAOYSA-O	453.519	3.218	0	1	JGAF	
CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C	82166892	WVCWSNVLVQXAPH-BXDPLHIOSA-N	484.641	3.203	0	1	JGAF	
CS(=O)(=O)c1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@H]3C[C@H]3c3ccccc3)CC1)O2	84671861	WHHQPBQWWSSETM-ICSRJNTNSA-N	454.548	3.156	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95713119	NICMGLNUNPCMMY-UTRJGMHOSA-N	459.612	3.015	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CCCCC3)O[C@@H]1CO2	95889271	VGKDDOHDQDJUAO-XKCSPQBFSA-N	457.571	3.112	0	1	JGAF	
COc1cccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)c1	101371937	FLHUQXFFPGXPOW-STSWTCBMSA-N	495.620	3.279	0	1	JGAF	
CN(C)c1ccccc1N1CCN(C[C@@H](O)COCCOc2ccc(Br)cc2)CC1	103254579	NJBOVJBIZRVSGX-HXUWFJFHSA-N	478.431	3.094	0	1	JGAF	
Cc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c(C)o1	118806628	SMVCBLYKCXTELF-UHFFFAOYSA-N	484.564	3.261	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@]2(O)O[C@@]34C[C@@H]2C(=O)[C@@]1(C)[C@@H]3CC[C@]1(C)C4=CC(=O)O[C@@H]1c1ccoc1	169308835	URGZBBCARSDFSL-ZGMPWMAHSA-N	484.545	3.492	0	1	JGAF	
N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/COc3c(F)cc(F)cc3C(=O)N2)CC1	205123651	PHQOJSGMGNECIY-SNDJDQCESA-N	487.890	3.459	0	1	JGAF	
CNc1cccc2cc([C@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12	219869754	LOTIMJLDARHYPM-HNNXBMFYSA-N	453.506	3.148	0	1	JGAF	
C/C=C(\C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@](O)([C@H](C)O)[C@@]12C	255222122	JZKGJYPKQLGWPM-OTPTWTGGSA-N	450.616	3.105	0	1	JGAF	
O=[S@]1N=C(NCCCN(Cc2cccs2)c2ccccn2)C(NCc2ccccc2)=N1	299807375	BEXNIGHQEWEFKW-HKBQPEDESA-N	452.609	3.309	0	1	JGAF	
CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	586935802	GPNYRIPJTAXDKP-QGZVFWFLSA-N	471.004	3.142	0	1	JGAF	
O=S(=O)(c1cc(Br)cc(-c2nc3c(F)cnc(Cl)c3[nH]2)c1F)N1CCOCC1	587138885	AHTJCVFCEBUTKA-UHFFFAOYSA-N	493.717	3.340	0	1	JGAF	
C[C@@]1(c2ccc(S(=O)(=O)NCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587369199	FAARLGLSHILTQM-VWNXMTODSA-N	485.489	3.169	0	1	JGAF	
C[C@H](O)[C@@H](O)c1cnc(N2CCN(C(=O)Nc3nc4ccc(F)cc4s3)C[C@@H]2C)c(F)c1	1772609830	MYIGAOZXGCVABA-OAVHHTNSSA-N	463.510	3.126	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@]3(CCNC3=O)C2)c(-c2cncnc2)c1	1772627087	GVFAHPREGKIQTN-HSZRJFAPSA-N	498.465	3.406	0	1	JGAF	
CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)[nH]c(=NCCN3CCOCC3)nc21	1857542343	MPMVYYTXCAQTBH-UHFFFAOYSA-N	463.508	3.204	0	1	JGAF	
COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCOCC4)c(C)c3)oc2c1	1857562198	MOBFETGIKPWNEJ-LJQANCHMSA-N	469.534	3.166	0	1	JGAF	
O[C@@H]1CC[C@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)O[C@H]1CNCc1ccccc1	2356489328	SSQUQLMJWZOGST-KZQOYIJHSA-N	476.621	3.238	0	1	JGAF	
CC(=O)OCC=C(CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@H](O)[C@]2(C)OC(C)=O)COC(C)=O	2356497323	KWPQTKJGULBOOD-FQTBHLNMSA-N	482.614	3.325	0	1	JGAF	
CC=C(C)C[C@H](C)C[C@H](C)[C@H](O)[C@H](OC(=O)C=CC(C)=C[C@@H](CO)CCO)[C@@H](CC(=O)OC)OC	2356592657	FHMRIBXCMJDJPL-WCGMZUJWSA-N	498.657	3.349	0	1	JGAF	
O=C(NCc1ccccc1)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccc(F)c4)n3)CO[C@@H]12	2356861432	UIVJYCFTZGAFHZ-CBPXPLCBSA-N	450.470	3.156	0	1	JGAF	
CC(C)(C)[C@H]1COC(=O)CCC/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1	34128015	NCKWVECCXGBFME-JBWGPMFCSA-N	458.599	3.218	0	3	JGAF	
C[C@@]1(C(=O)NS(=O)(=O)c2ccc3c(c2)CCO3)CCN1C(=O)CCc1ccc(Cl)cc1Cl	61903264	NJJSNFCKIQJTIW-QFIPXVFZSA-N	497.400	3.357	0	3	JGAF	
CCOC(=O)CN(C(=O)CSc1n[nH]c2c3cc(OC)ccc3nc-2n1)c1ccc(F)cc1	4411086	JUFZQDGXHMRWJZ-UHFFFAOYSA-N	469.498	3.294	0	1	JGAF	
CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCC3(CC2)OCCO3)[C@@H]1c1cn(C)c2ccccc12	4793026	ABRJXYOOGSZGCK-RPWUZVMVSA-N	459.546	3.454	0	1	JGAF	
O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)/C(=C/c1ccccc1O)NC(=O)c1ccccc1	5835167	RMSFWGCAZZFJSW-SINAZASISA-N	469.497	3.457	0	1	JGAF	
COc1ccc([C@H]2N[C@](Cc3ccccc3)(C(=O)O)[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]23)cc1	13521869	DFZQJCZMGLIVBG-UKWMHNODSA-N	486.524	3.220	0	1	JGAF	
CN(C)c1nc(NCCCNCCCCCCCCCCCCNCCCN)nc(N(C)C)n1	13864379	QYVYFGUQPUDZCD-UHFFFAOYSA-N	479.762	3.235	0	1	JGAF	
Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)c1C	14358471	BEEPBTLTWKWOOS-MVHCQYFOSA-N	452.617	3.071	0	1	JGAF	
N=C(N)c1cccc(-c2ocnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1	27710958	WLSAGDZSRHJXRF-UHFFFAOYSA-N	461.503	3.192	0	1	JGAF	
CCCCn1c(=O)c2c(ncn2S(=O)(=O)c2ccc(C(C)(C)C)cc2)n(CCCC)c1=O	28234282	ODWSQLXJJYMAJT-UHFFFAOYSA-N	460.600	3.494	0	1	JGAF	
O=C(O)C12CC3C[C@@H](C1)C(NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CC1)[C@H](C3)C2	28604536	DVRJUYYCTLYDFA-CGJNBCPZSA-N	492.542	3.151	0	1	JGAF	
COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(C)c3C[C@H]2CN1C(=O)c1ccccc1	33363652	ARWOJGWOXVZPKL-DQGPIALTSA-N	485.584	3.293	0	1	JGAF	
C[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(N(CCO)CCO)cc3)cc2)c2ccccc21	55721541	JNLXPMLFFFRCPA-UHFFFAOYSA-O	457.554	3.451	0	1	JGAF	
Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1[C@H](O)c1ccccc1	72111371	RZCUSDQPWCTHIF-JOCHJYFZSA-N	460.939	3.395	0	1	JGAF	
COC(=O)CSc1nnc(Cc2c(NC(=O)c3ccccc3)sc3c2CCCC3)n1NC(C)=O	72174838	URTLBRVRTJEHIC-UHFFFAOYSA-N	499.618	3.417	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2OC)N(C(=O)c2cc(OC)ccc2OC)C1	82198003	IQPRPCPEZVENLK-UNMCSNQZSA-N	470.566	3.429	0	1	JGAF	
CCOC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCOCC4)cc3C)nc3[nH]cnc23)CC1	84655139	HWGZHPRLTFSLRJ-UHFFFAOYSA-N	480.573	3.274	0	1	JGAF	
O=C(NCCCO)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F	84739967	RFTINPDTMDMIOL-UHFFFAOYSA-N	454.243	3.162	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95689245	SPZGDJFWGCVUSP-XVTZWQNCSA-N	485.556	3.431	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)OC[C@@H](C)NC[C@H](C)[C@H](OC)CN(C)C2=O	95691483	QTTOBGDGRJHAMA-YGKZAACZSA-N	455.555	3.041	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C(=O)C1CCC1	95701452	KPINVLYUEKWZEH-IECBHUPTSA-N	486.634	3.381	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C)[C@H](C)CO2	95798501	IASRPSUKVFSJOB-GGUMNFRJSA-N	469.582	3.383	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C)CC31CCN(C(=O)Nc2c(C)noc2C)CC1	95868768	ODLIAIQJGNNTOS-FQEVSTJZSA-N	467.570	3.336	0	1	JGAF	
Cc1nc(-c2ccccc2)sc1C(=O)[C@@H]1C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1	100276513	OVFJVHFMUYOWPR-RTWAWAEBSA-N	493.585	3.385	0	1	JGAF	
CCOC(=O)CN1C(=O)COc2cc(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)c(F)cc21	103167075	JKKQIIANERHWRH-UHFFFAOYSA-N	467.236	3.222	0	1	JGAF	
O=C(O)CN1CCN(Cc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1	117684511	IYLQAMPBXDBIFL-UHFFFAOYSA-N	486.580	3.435	0	1	JGAF	
CN(CCOc1cc(-c2cnn(C)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2)C(=O)C(C)(C)O	144869575	KLBXVLVXMBVUGX-XMMPIXPASA-N	489.494	3.474	0	1	JGAF	
O=C(Nc1ccc(C(F)(F)F)cn1)N1CCC(F)(c2ncc([C@H](O)[C@H](O)CO)cc2Cl)CC1	169710876	IMDCVEZBFWFXHW-ZBFHGGJFSA-N	492.857	3.028	0	1	JGAF	
CCOc1cc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)c(Br)cc1OCC(=O)OC	962897287	JWDOCEVLTJPAFA-YWZLYKJASA-N	482.302	3.227	0	1	JGAF	
CCCN1[C@H](C)Cc2ccccc2[C@]12CN(C(=O)c1ccccc1)[C@@H](C(=O)OC)C[C@@H]2C(=O)OC	963221369	AHZNCUVSOVOUFG-IOMJWJQDSA-N	478.589	3.415	0	1	JGAF	
COc1ccc(C[C@@]2(C)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)cc1	963665657	HENMDVFXYVNIJV-PNIUZAESSA-N	474.557	3.185	0	1	JGAF	
C[C@@H](c1cc(-c2ccc(S(C)(=O)=O)cc2)no1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	1772577879	RUFOFUHPTLVVFC-RCDICMHDSA-N	474.489	3.306	0	1	JGAF	
O=C(CCCCC1CCCCC1)OC[C@H]1COCCOCCOCCOCCOCCO1	1772584012	APYQIBRKHKHNCG-HSZRJFAPSA-N	460.608	3.152	0	1	JGAF	
NC(=O)C12CC3C[C@@H](C1)C(NC(=O)c1cccc(NS(=O)(=O)c4ccc(F)cc4)c1)[C@@H](C3)C2	1772640079	RVVHCDDVAIJKIB-FISBHGHLSA-N	471.554	3.037	0	1	JGAF	
Cc1sc([C@H]2CCCN2C(=O)CN(C)CC(=O)O)cc1C(=O)Nc1ncc(Cl)s1	1857538445	USYYTDHTWFLWFG-GFCCVEGCSA-N	456.977	3.099	0	1	JGAF	
OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@@H](NCc2ccccn2)C[C@H]1O	2356363386	ITZMKBRAKCOIDG-MYGLTJDJSA-N	458.484	3.248	0	1	JGAF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@@H]2C	2356532639	ROPIWDGDGKMOOV-XBNVTSOTSA-N	460.611	3.123	0	1	JGAF	
COc1cc(OC)c2ccc(=O)oc2c1[C@@H](CCN1CCOCC1)c1ccc2c(c1)OCO2	13814174	WNCYRXSQWUWZLO-KRWDZBQOSA-N	453.491	3.393	0	3	JGAF	
CC(=O)N1CCC2(CC1)C[C@H](NC[C@@H]1CCCO1)c1cc(C(=O)NCc3ccccc3N)ccc1O2	787860	ZAODWGLUKHGWGR-DHLKQENFSA-N	492.620	3.172	0	1	JGAF	
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12	3816882	YSQQOGOBORIIMG-OAHLLOKOSA-N	490.387	3.469	0	1	JGAF	
CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1	3834122	VXCUALOQISCVQB-QHCPKHFHSA-N	478.618	3.272	0	1	JGAF	
COc1ccc(Cl)cc1N1CCN(CCNc2cc(-c3ccccc3)nn(C)c2=O)CC1	13863384	BJGCUGXZSIBUBN-UHFFFAOYSA-N	453.974	3.343	0	1	JGAF	
COC(=O)[C@@H]1C[C@@]23C(=O)N4C=C(CCC5=C2[C@@H]1CC5)[C@]3(COC(C)=O)[C@H](OC(C)=O)CC[C@H](C)C4	14955507	XCEBFXVRSJEDEA-VFMVIESMSA-N	485.577	3.303	0	1	JGAF	
CC[C@H]1CN2CCc3cc(O)c(OC)cc3[C@@H]2C[C@@H]1C[C@@]1(O)NCCc2cc(O)c(OC)cc21	15150988	IIFHKWNCTVOSKL-OKGGWNPJSA-N	468.594	3.441	0	1	JGAF	in-vitro
Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H](N1CCN(Cc3cccc(F)c3)CC1)C2	23339679	UNAJQEQPTSACIP-RUZDIDTESA-N	487.623	3.433	0	1	JGAF	
COc1ccc(C[S@@](=O)[C@@H]2CC(=O)O[C@@H](C)CCC/C=C/[C@@H]3C[C@H](O)C[C@H]3[C@@H]2O)cc1	27310126	SVGAHUJGIAPXPY-OKZDSVQJSA-N	450.597	3.122	0	1	JGAF	
C/C(=C/[C@@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C\CC/C=C\C=C/[C@@H]1C	33954403	OYOKHBHOTQDIPM-XBMUNPSPSA-N	457.567	3.342	0	1	JGAF	in-vitro
COc1cc2nc(NCCCNC(=O)c3ccncc3)nc(NCc3ccco3)c2cc1OC	82118772	RINJKTVCNHXXNG-UHFFFAOYSA-N	462.510	3.479	0	1	JGAF	
O=C(NCCO)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1	82192379	YHODNIDKPJMXCK-UIOOFZCWSA-N	488.584	3.103	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)/C=C/c2ccccc2OCC)C1	82198433	MYWCDGYQOUFUJN-XLMOWYLCSA-N	460.615	3.408	0	1	JGAF	
COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@]2(O)CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@@]1(C)C2=O	86052588	APSSJEATMBVQCZ-YSCXKOLZSA-N	486.561	3.271	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C	95688981	NNNVUZWVJCJNJO-HOOSLVGPSA-N	454.571	3.046	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)Cc1cncnc1	95708900	VIMIYJGUBFVQOZ-LQCCIUJFSA-N	487.604	3.394	0	1	JGAF	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2[C@@H]1CN1C(=O)[C@H]2CCCC[C@H]2C1=O	95872181	QHMKMDHYRMSXBC-WIYBCGNWSA-N	452.551	3.179	0	1	JGAF	
CC(=S)NCCCC[C@H](NC(=O)CCc1ccccc1)C(=O)NCC(=O)c1ccccc1	96921504	BYBZPZKVDGJSAI-QFIPXVFZSA-N	453.608	3.210	0	1	JGAF	
COc1cccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)c1	114184343	KQNJLOBROFOFQH-RDJZCZTQSA-N	452.559	3.010	0	1	JGAF	
CC(=O)N(C)C[C@@H](O)COc1cc(-c2cnn(C)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2	144868519	FKTNXEZGCIYYBS-MWTRTKDXSA-N	475.467	3.084	0	1	JGAF	
COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)Nc3nnc(S)s3)cc2)cc1OC	167231938	JIGRMNCUIIVEPQ-BJMVGYQFSA-N	478.577	3.297	0	1	JGAF	
CC1(C)CC=C(c2cc(C(C)(C)CN3C[C@H](O)[C@@H](O)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1	209682998	GAFYDZYQJNRLRB-GOTSBHOMSA-N	477.609	3.442	0	1	JGAF	
CNC(=O)CN1c2ccccc2N(C2CCN([C@@H]3CC[C@@H]4CCCC[C@H]4C3)CC2)S1(=O)=O	253810647	VZLSLBVSXDAJEI-IRFCIJBXSA-N	460.644	3.127	0	1	JGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4cccc(Br)c4[nH]3)c2c1)N1CCOCC1	586956800	IZBZDEUFNVIBAM-UHFFFAOYSA-N	489.351	3.267	0	1	JGAF	
CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(C(N)=O)cc4[nH]3)ccc2s1	587034117	PBVUVIDAUYPASU-UHFFFAOYSA-N	452.492	3.209	0	1	JGAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCC(=O)N2CCC(O)CC2)cc1	587583833	VGMLMILYOXVNRD-SHQCIBLASA-N	475.497	3.457	0	1	JGAF	
CNC(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1	1772603239	KJUBEUGLOQFCSV-UHFFFAOYSA-N	471.430	3.424	0	1	JGAF	
CCN1[C@H]2O[C@H]3CC[C@@]2(C)[C@H]2C[C@@]4(O)[C@H]1[C@]32[C@@H]1C[C@H]2CC[C@]4(O)[C@H]1[C@@H]2OC(=O)C=Cc1ccccc1	2356450950	OWNAHFPYWRUSLG-IAQATSTLSA-N	491.628	3.369	0	1	JGAF	
COc1ccc(N2C(=S)N(Cc3ccc(-c4ccccn4)cc3)[C@H]3[C@@H]2[C@@H]2C[C@H](O)[C@@H]3OC2=O)cc1	2356833430	KFXQLXNHYFWWGH-NPJMLQJUSA-N	487.581	3.408	0	1	JGAF	
Cc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c12	19826450	NMTYHNHCJCJIAQ-URXFXBBRSA-N	456.550	3.150	0	3	JGAF	
Cc1sc2c(c1C)c(=O)n(-c1ccc3c(c1)OCO3)c(=O)n2CC(=O)N1C[C@H](C)C[C@@H](C)C1	2466853	JMXSDRKZRLQVRL-ZIAGYGMSSA-N	469.563	3.064	0	1	JGAF	
CO[C@@H]1COC(=O)CCC[C@@H](C)[C@H](OC)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C	8035595	SRKHWRSPVMPYFM-WJVLIYJYSA-N	489.609	3.233	0	1	JGAF	
CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN1CCN(Cc2ccccc2)CC1	28333996	GIIWSQTYQVSGNO-CTVOUCONSA-N	472.633	3.149	0	1	JGAF	
O=C(O)c1ccc(CCN2C(=O)CCN2CC[C@H](O)Cc2cccc(Br)c2)cc1	28962069	MMKYRZFPISEJKE-FQEVSTJZSA-N	461.356	3.133	0	1	JGAF	
Cc1cc(C)cc(NCc2ccc3nc(NC[C@@H](O)CO)n(Cc4nc(C)ccc4O)c3c2)c1	29134122	AOQNHSKADUIXKN-OAQYLSRUSA-N	461.566	3.488	0	1	JGAF	
CCN(CC(=O)N1CCN(c2ccncc2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1	40421834	NUWALMDPKZLJTN-UHFFFAOYSA-N	482.588	3.291	0	1	JGAF	
NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3ccc(F)cc3OCC(F)(F)C(F)(F)F)c2)n1	66252146	WISFZHDUKWADFP-UHFFFAOYSA-N	472.345	3.453	0	1	JGAF	
O=C(N[C@@H]1CCCCNC1=O)c1ccc2c(c1)[C@H](NC[C@@H]1CCCO1)CC1(CCCCC1)O2	82181060	ZXFNBSGQHXXPEZ-KSEOMHKRSA-N	455.599	3.380	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2OC)N(C(=O)Cc2ccccc2OC)C1	82198170	VVOGBRBGJDQFQE-YADHBBJMSA-N	454.567	3.349	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)C1CCC1)[C@H](C)CO2	95679338	RVQRGLWBRFNOOD-IXFSTUDKSA-N	488.629	3.351	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CC1CC1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95688818	VIFILZSBWJHORO-HOIFWPIMSA-N	459.587	3.168	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccncc1)CC31CN(CC2CCOCC2)C1	95868777	QYBIKLKKBUWXNJ-DEOSSOPVSA-N	462.594	3.101	0	1	JGAF	
CC(C)[C@@H](NC(=O)[C@@H]1CCC[C@H]1O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1	96272227	BPFQMWZMSDPOCI-FIXDAVPBSA-N	451.007	3.088	0	1	JGAF	
COCCOc1ccc2c(c1)c(O)c(C1=NS(=O)(=O)c3ccccc3N1)c(=O)n2CCC(C)C	101077638	VKCCTAONOAIWQS-UHFFFAOYSA-N	485.562	3.339	0	1	JGAF	
CN[C@@H]1CCc2ccc(OCCNS(=O)(=O)c3cnn(C)c3)cc2[C@@H]1Cc1ccccc1Cl	143239768	CBIMEKQSMPVUCF-LADGPHEKSA-N	489.041	3.291	0	1	JGAF	
COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)c2ccccn2)cc1Cl	143964801	FMDARWYFNBYNKW-INIZCTEOSA-N	453.930	3.338	0	1	JGAF	
CC(C)n1c(=O)nc(Nc2ccc(C(=O)NC3CC3)cc2)n(Cc2ccc(Cl)cc2)c1=O	200521212	KLIMXRDHTVGIJE-UHFFFAOYSA-N	453.930	3.323	0	1	JGAF	
Cn1cc(S(=O)(=O)c2ccc(=N)[nH]c2)nc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	473135307	HKHQNJWCOIIVGW-UHFFFAOYSA-N	480.390	3.040	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)c(C)c(C)c3[nH]2)[C@@H](C)O)cc1	586938216	OVQGWBNTZODFSU-XIKOKIGWSA-N	468.373	3.351	0	1	JGAF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C(F)(F)F)ncc2[nH]1	586939062	ZBACVTWYNDFQPZ-LBPRGKRZSA-N	496.920	3.084	0	1	JGAF	
CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(I)cnc3[nH]2)cc1	587228829	RTGHAFGHNCYRFW-UHFFFAOYSA-N	465.251	3.061	0	1	JGAF	
C[C@H](NS(=O)(=O)c1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1)C(=O)O	587608675	RTWIWGUNYWTKMG-FDORUFNTSA-N	483.498	3.021	0	1	JGAF	
COCCN1C(=O)c2ccccc2[C@H](C(=O)NC[C@H]2CCCO2)[C@H]1c1cn(C)c2ccccc12	621441604	KXNDSDDZFVPBSU-AYCKEJKLSA-N	461.562	3.401	0	1	JGAF	
Cn1cnc2c1c(=O)n(CCCC[C@]1(C)NCCc3cccc(-c4ccccc4)c31)c(=O)n2C	962661707	DGLONBVUMGOJSB-MHZLTWQESA-N	457.578	3.332	0	1	JGAF	
COc1c2c(cc3c1[C@H](CC(=O)C[C@]1(C)NCCc4nc5ccccn5c41)N(C)CC3)OCO2	962987152	USZKYRMFBNMORX-SIBVEZHUSA-N	462.550	3.011	0	1	JGAF	
NC(=O)Cn1cc([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(-c2ccccc2)n1	963172074	KSSRZPIUEBRFRU-MGPUTAFESA-N	478.858	3.396	0	1	JGAF	
O=C(O)CCC[C@]1(C2CCCC2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963663289	ACJFJXDWWSFPDZ-IBGGVINMSA-N	494.588	3.359	0	1	JGAF	
C=CC(=O)N1CC([C@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)c(OC)c4)nn32)C1	1772589194	STQFJQILXSIQAU-LJQANCHMSA-N	473.533	3.451	0	1	JGAF	
CC(C)OC(=O)N(C)c1c(N)nc(-c2nn(Cc3sccc3F)c3ncccc23)[nH]c1=N	1857612283	IPWVXXOPIVBGGL-UHFFFAOYSA-N	456.507	3.113	0	1	JGAF	
COc1cc(CN2CCN(Cc3cc(OC)cc(OC)c3)[C@@H](Cn3ccnc3)C2)cc(OC)c1	1857763786	JMLIZVRZOSUOEY-JOCHJYFZSA-N	466.582	3.304	0	1	JGAF	
CC(=C[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)C=CCCC=CC=C[C@@H]1C	2356621103	OYOKHBHOTQDIPM-JESSQELZSA-N	457.567	3.342	0	1	JGAF	
Cc1cc(C)cc(CC(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2ccc(Br)cc2)c1	61896037	NIUQQNFAFBWRNP-NRFANRHFSA-N	479.396	3.105	0	3	JGAF	
C[C@@]1(C(=O)NS(=O)(=O)c2ccc3c(c2)CCO3)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1	61904060	SSPNWWZHDHGKBJ-MHZLTWQESA-N	490.581	3.327	0	3	JGAF	
COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1	95892090	RMESZKBIPOITKH-HFSMHLIXSA-N	471.485	3.413	0	3	JGAF	
COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N2C)O1	203473601	LQPFATJUDYNKNL-SLYNCCJLSA-N	453.495	3.274	0	3	JGAF	
COc1cc(Br)c(-c2onc(-c3ccccc3F)c2C(=O)NC[C@@H](O)CO)cc1OC	775426	IMMHAWWTQPTNRE-LLVKDONJSA-N	495.301	3.010	0	1	JGAF	
CCOC(=O)c1nc(N2CCC(C(N)=O)(N3CCCCC3)CC2)c2c3c(sc2n1)CCCC3	4177279	JQTHDJFYTRGHIP-UHFFFAOYSA-N	471.627	3.057	0	1	JGAF	
CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccccn4)c(=O)c3c2)cc1	9680108	SDJOZWBHBLWOFU-UHFFFAOYSA-N	478.530	3.053	0	1	JGAF	
COc1cc(-c2oc3cc(OC)c(OC(C)=O)c(OC(C)=O)c3c(=O)c2OC)ccc1OC(C)=O	14821322	HNDIXABXEBBOQG-UHFFFAOYSA-N	486.429	3.262	0	1	JGAF	biogenic
COC(=O)c1ccccc1NC(=O)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccc(F)c4)n3)CO[C@@H]12	25430646	RVYYEWIKQKLAQM-CBPXPLCBSA-N	494.479	3.265	0	1	JGAF	biogenic
N=C(N)c1cc(Br)cc(NC(=O)Nc2cc(Br)cc(C(=N)N)c2)c1	45230642	GNVIUOXDXNVQKG-UHFFFAOYSA-N	454.126	3.424	0	1	JGAF	
O[C@@H]1[C@@H](CSc2nc3ccccc3s2)O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@@H]1O	49014903	LHGKEEYAUGNBDL-HAXDFEGKSA-N	484.607	3.202	0	1	JGAF	
COc1ccc(CC(=O)Oc2c(Br)cc(CC(N)=O)cc2Br)cc1	64528442	JPKZLWQAENBRFF-UHFFFAOYSA-N	457.118	3.396	0	1	JGAF	
CC(C)(CNC(=O)[C@@H]1CCCO1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1	64573663	KMDJBICPSGCNQO-IBGZPJMESA-N	459.543	3.103	0	1	JGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1csc(Nc2ccccc2)n1	82075537	JEEOARNPPXNMIX-UXHICEINSA-N	477.590	3.013	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)Cc2ccccc2OC)C1	82198856	VGOWFXZUKADICA-PKTZIBPZSA-N	498.620	3.400	0	1	JGAF	
COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccncc3)c2)cc(OC)c1OC	84654065	KZEXPNPDNSGXNL-UHFFFAOYSA-N	466.519	3.487	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C	95688000	HZGBNQRQMCBZFL-AVYPCKFXSA-N	459.509	3.403	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(C(=O)C2CCC2)C[C@@H]1C	95693031	FNBLPFIHIJQMKK-IUKKYPGJSA-N	488.629	3.349	0	1	JGAF	
CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@@H]1C	95865257	ZGVLQFKGWSMLFX-DOXZYTNZSA-N	487.519	3.320	0	1	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(Cl)cc2)O1)NCc1cccc(F)c1	95886491	KQYUNFJNSHJWKC-UARRHKHWSA-N	476.976	3.295	0	1	JGAF	
CO[C@@H](CN(C)C(=O)C1CC1)[C@@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CO	95898908	GUZASBNVYSIPQO-KHYOSLBOSA-N	459.509	3.440	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccncc1	95899506	SPCZIFPZIHTQNA-GRTAZNFBSA-N	488.544	3.427	0	1	JGAF	
C[C@H](NC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1	95901669	ISBRQPNQXSURAN-VRTJCWFZSA-N	494.588	3.314	0	1	JGAF	
COC(=O)[C@@H](NC(=O)C[C@@]12C[C@@H](C)C[C@H](O1)[C@H]1O[C@]3(C[C@H]1O2)NC[C@H](C)C[C@@H]3C)c1ccccc1	102071414	BTQNBSWHFDSMEU-ZLCIZLJRSA-N	486.609	3.068	0	1	JGAF	
Cc1cc(C)nc(NC(=S)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1	103254387	NSAFIAULZLNBDA-UHFFFAOYSA-N	458.531	3.421	0	1	JGAF	
CC(=O)c1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)S(=O)(=O)CCC3)cc1	103259171	SRAUUKNQSJCYOE-UHFFFAOYSA-N	451.504	3.437	0	1	JGAF	
COc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)nc(N2CCCC2)n1	115983946	SVSZIXFDZFDSAL-FUHWJXTLSA-N	489.584	3.264	0	1	JGAF	
O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC[C@]4(CCCO4)C3)cc2)C1	169701440	ITLSCXJIZRFPAY-AREMUKBSSA-N	460.534	3.395	0	1	JGAF	
CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1	299879552	KVUASNLDNICEQQ-LDQXTDLNSA-N	460.918	3.293	0	1	JGAF	
CCOC(=O)c1cc(Br)c2[nH]c(COc3ccc(S(N)(=O)=O)cc3C)nc2c1	586930223	OHBROELHTVWQCE-UHFFFAOYSA-N	468.329	3.037	0	1	JGAF	
CC(C)(C)OC(=O)N1CCN(c2ncnc(Cl)c2[C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)CC1	962917324	FVRMFMZXYLGUJW-WMZOPIPTSA-N	491.951	3.015	0	1	JGAF	
Cc1ncccc1-c1cc(N2C[C@H](N3CCN(C(=O)c4nccs4)CC3)CC2=O)ccc1F	1857763518	GGCIWFMTRKGCPU-GOSISDBHSA-N	465.554	3.216	0	1	JGAF	
Cn1cc(CN(Cc2cnn(C)c2)C[C@@H]2Cn3c(-c4cccc(Cl)c4)cnc3CO2)cn1	2356299531	KEUWJCPEENSDGO-OAQYLSRUSA-N	451.962	3.272	0	1	JGAF	
C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@H]2C=C[C@H]3[N@]1[C@@]3(O)[C@@H]2[C@@H]1C[C@H]2CC[C@@H]3CCC[C@@]34[C@@H](O)C[C@H]2[C@H]4N1	2356381552	QQELJGNZKMHFMU-IWFFWJNTSA-N	474.645	3.468	0	1	JGAF	
COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN3C[C@@H](C)C[C@@H](C)C3)cc2)cc1	9833327	PQOVSNBNAYTGOX-BGYRXZFFSA-N	473.639	3.272	0	3	JGAF	
O=C(NCC[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1)C(F)(F)F	12472565	BTPIGEDPJWSVQM-SNVBAGLBSA-N	457.685	3.018	0	3	JGAF	
CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](C(C)(C)C)[C@@H]1CCCO	13656875	DGZXBTOGLUJSKF-UZINWLIJSA-N	488.625	3.387	0	3	JGAF	
CCc1nc2ccc(C(=O)N(C)CCN(C)C)cn2c1N(CC)C(=O)NCCc1ccccc1	61907396	TWJCLDLZGWCHIK-UHFFFAOYSA-N	464.614	3.309	0	3	JGAF	
CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)Nc1ccccc1F	61922181	CIROQNKWSTZEED-SFHVURJKSA-N	452.486	3.484	0	3	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NC[C@@H](O)CC	4151936	XSAUTVDIQSVJHY-LVWPNOBMSA-N	472.538	3.090	0	1	JGAF	
CNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2c[nH]c3ccc(C(=N)N)cc23)cc1	13835125	HVUMPGMKFQRVGX-UHFFFAOYSA-N	461.547	3.208	0	1	JGAF	
O=C(O)C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CCN(CCN1CCOCC1)c1ccccc1	20463545	GWVMMZUGWZANSB-UIOOFZCWSA-N	493.648	3.397	0	1	JGAF	biogenic
O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)Cc2ccccc2)c1=O	25230482	CPSVCJVVJMMBRD-CTNGQTDRSA-N	463.559	3.050	0	1	JGAF	biogenic
CCO/C(O)=C1\C(COCCNC(=O)NC)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	27651342	QSZKSUALCWKFNY-LDSGZGKSSA-N	465.934	3.077	0	1	JGAF	
C[C@H](Cc1ccc2c(c1)O[C@@](C(=O)O)(C(=O)OCC1CC1)O2)NC[C@H](O)c1cccc(Cl)c1	29559845	PXLYFOLEZNQFMQ-PBPZHQAMSA-N	475.925	3.100	0	1	JGAF	
CCOC(=O)C1=NN(c2ccc(Cl)cc2)/C(=C(/C(=O)Nc2nccs2)C(=O)OC)S1	40915636	JBYMBPILIVYJDN-NTCAYCPXSA-N	466.928	3.250	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccc(OC)cc1OC	82193832	MVZWEXNHKQPIQO-BFERJREZSA-N	452.551	3.473	0	1	JGAF	
Cc1cn2c(-c3cnn(CC(=O)O)c3)cnc2c(Nc2cc(CN3CCC[C@H](C)C3)ns2)n1	84616979	VDBPPXVERWJWQR-AWEZNQCLSA-N	466.571	3.418	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2cccc(F)c2)[C@@H](N2CCC2)CC3)c1	88261033	AWMOCMUPVJTTMP-ZEQRLZLVSA-N	468.598	3.385	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)c2ccncc2)C[C@H]1C	95687351	MJKCBSZHQQBSAS-GGUMNFRJSA-N	494.592	3.077	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95692138	MJQDMCPXEXXQJL-SRGWNRLKSA-N	485.556	3.431	0	1	JGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CC1)O2	95853199	YEHDSHZOQXBOSO-PXAQALGRSA-N	499.612	3.497	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)NCC31CCN(C(=O)Nc2ccc3c(c2)OCO3)CC1	95864815	IUQIOIBSWYWGDC-LJQANCHMSA-N	464.522	3.108	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccc(F)c1	95900832	OGUMJARTEHRGNP-LFSKCEFNSA-N	491.519	3.174	0	1	JGAF	
COC(=O)c1c(CNC(=O)c2cnn(C)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1	96170213	CTTVGKQMOUVFAC-UHFFFAOYSA-N	450.882	3.094	0	1	JGAF	
CCOC(=O)c1ccc2c(c1)c(O)c(C1=NS(=O)(=O)c3ccccc3N1)c(=O)n2CCC(C)C	101077777	WXZAZGKXKATEBK-UHFFFAOYSA-N	483.546	3.491	0	1	JGAF	
COc1cc(NC(C)=O)c([123I])cc1C(=O)NCCCCN(C)C(C)C	101088611	YACKDZLCLPXLMI-UTFYOAIGSA-N	457.346	3.108	0	1	JGAF	
O=C(NCc1nnc(SCCCN2CCN(c3nc4ccccc4o3)CC2)o1)c1ccccc1	103198799	XQLGRFFRWVVGGK-UHFFFAOYSA-N	478.578	3.445	0	1	JGAF	
Cc1nc(-n2cnn(Cc3ccc(C(F)(F)F)cc3)c2=O)sc1C(=O)NCc1ccccn1	113632713	MBZKEYVPSVQGTM-UHFFFAOYSA-N	474.468	3.191	0	1	JGAF	
COc1c(NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C	116446972	TWBYUOROLUMUTB-UHFFFAOYSA-N	488.566	3.063	0	1	JGAF	
CC(=O)N(C)[C@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1	118583138	DWLVNPBABPUIPS-FQEVSTJZSA-N	450.930	3.138	0	1	JGAF	
CCOC(=O)[C@@H](C#N)[C@H](c1cc2cc(OC)ccc2n2nnnc12)P(=O)(OCC)OCC	140078084	CSVCXUICFXIEFY-WMZOPIPTSA-N	461.415	3.296	0	1	JGAF	
O=C([C@@H]1CCCO1)N1CCN([C@H](CN2CCC(N3CCCCC3)CC2)c2ccccc2)CC1	198333603	XKNLTAOPAMOFSE-FTJBHMTQSA-N	454.659	3.001	0	1	JGAF	
NC[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1	224394182	ZHSJPWWWEJYCPF-CQSZACIVSA-N	458.444	3.475	0	1	JGAF	
CN1CC[C@@H]2N=C(C(=O)N[C@@H]3CCCC[C@@H]3CNC(=O)c3ccc(Cl)s3)S[C@@H]2C1	299867596	QJEWILQHRRKCKQ-HGTKMLMNSA-N	455.049	3.024	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(F)c(F)c(F)c3[nH]2)C(C)C)cc1	586933613	UKPWUEUZWDNAJO-GOSISDBHSA-N	454.474	3.292	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	587869088	AVLRYGWJQPMJHK-UHFFFAOYSA-N	468.457	3.242	0	1	JGAF	
COC(=O)c1cc(-n2c(O)cc([C@H](CC(=O)O)C(=O)OC)c2OC)c(Cl)cc1Br	587937868	ZSXOBNUUGCTMBM-VIFPVBQESA-N	490.690	3.125	0	1	JGAF	
O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@](C(=O)O)(c2ccc(Br)s2)N1	962983776	ZSXDTJDTMKYWAA-GLEZIHRCSA-N	452.660	3.369	0	1	JGAF	
C[C@@H](CCCCC(=O)O)[C@]1(C)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963689177	ZUQNBMQZUFVODX-UWFJBWRYSA-N	482.577	3.296	0	1	JGAF	
Cn1cnc2ccc(-c3cccc(OC[C@@H](O)CN4CCc5ccccc5[C@H]4CC(N)=O)c3)cc21	1772585549	WHFJLNJNRGTUTD-BKMJKUGQSA-N	470.573	3.455	0	1	JGAF	
COc1ccc2c(c1OC[C@@H](O)CN1CCN(c3ccccc3Cl)CC1)CO[C@H](C)C2=O	1857540963	AWDCDWLZIKLUMW-SJORKVTESA-N	460.958	3.012	0	1	JGAF	
Cc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857591494	RRMGTHVLKNOHJI-UHFFFAOYSA-N	459.535	3.146	0	1	JGAF	
O=C1CCC2(CCN([C@H](CNC(=O)C3(c4ccc(F)cc4)CC3)Cc3ccc(F)cc3)CC2)N1	1857640327	IEODBKDOSNDAIE-QHCPKHFHSA-N	467.560	3.469	0	1	JGAF	
CS(=O)(=O)c1ccc(CC(=O)NCCCCN2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1	1857644499	XHOWRYBMCLOCSK-ONRXEWETSA-N	499.721	3.424	0	1	JGAF	
CC[C@H](O)CC[C@H](C[C@@H](CCc1cc(OC)c(O)cc1C1=C[C](N)NC=C1)OC(C)=O)OC(C)=O	2356831743	GJWPONNASVFVDQ-BHDDXSALSA-N	489.589	3.086	0	1	JGAF	
COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@H]2NC(=O)Cc1cccs1	2356859196	SRZUZAYZCIILMQ-PLWWPAAYSA-N	450.645	3.286	0	1	JGAF	
CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCN1CCOCC1	771968	FQLDKNWZBLBIEV-GMAHTHKFSA-N	457.958	3.279	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)c3ccco3)C2)c1	785213	JXJBIKLXDHAZFG-DHIUTWEWSA-N	494.544	3.422	0	1	JGAF	
CC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(O)cc4)CC3)c(F)c2)C(=O)O1	3818204	NMTHBDYDXXGACC-ZSIUJALASA-N	498.580	3.155	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@H]1C(=O)NCCCN1CCCC1=O	4153478	AVXDKWSUOOYPGD-ZCYQVOJMSA-N	465.550	3.314	0	1	JGAF	
CC(C)(C)OC(=O)[C@H]1C(=O)NC(=O)C[C@@H]1[C@@H](COCc1ccccc1)OCc1ccccc1	5539246	HAOIFJCZNKBZFR-MQSCRBSSSA-N	453.535	3.409	0	1	JGAF	
COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)[C@H](C)N2CCOCC2)O3)c1	19217573	NJWQQKWBPPEHDS-HNAYVOBHSA-N	460.958	3.165	0	1	JGAF	
CC(=O)OC[C@H]1O[C@@H](Cc2ccccc2)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O	28900927	RDQFWRAKGSHDSJ-NQUGZWMISA-N	470.518	3.008	0	1	JGAF	
C[C@@H]1C[C@H]2[C@H]3CCC4=Cc5c(cnn5-c5cccnc5F)C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	40566106	FVNYHVCYUWRLOS-YSYCLGBUSA-N	495.595	3.098	0	1	JGAF	
CCCC[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)N1CCS(=O)(=O)CC1	40865961	PJGVUHJHLMESCZ-OAQYLSRUSA-N	485.631	3.294	0	1	JGAF	
COc1ccc2ncc(F)c([C@H](O)CN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1	45195195	OUXDODWOVWKNGC-HSZRJFAPSA-N	467.541	3.441	0	1	JGAF	
CC(C)[C@H](CC(=O)NCCc1cccc2ncccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1OC1CCCC1	58583426	XAHLACMASZCAKV-MYIHVTGJSA-N	481.593	3.273	0	1	JGAF	
COc1cccc(CN2CCC(N(C)C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1	66252230	UDUPPCQKFKOXTA-RUZDIDTESA-N	471.552	3.049	0	1	JGAF	
CC[C@H]1CN(c2ncc(C(N)=O)nc2C)[C@@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1	73161092	CZVWXINUAUAKQS-JXFKEZNVSA-N	485.032	3.131	0	1	JGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4ccncc4)C3)nc(NCc3ccco3)c2cc1OC	82119223	SKNMJODXBIWZOP-QGZVFWFLSA-N	474.521	3.256	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(C)=O)C[C@H](C)[C@H](OC)CN(C)C3=O)cc1	95689299	WLFCSTFPAYFGAE-YYULODDRSA-N	497.592	3.300	0	1	JGAF	
Cc1cccc(-c2nc(CNc3ccc(S(N)(=O)=O)cc3)cn2-c2ccc3c(c2)OCO3)n1	96285312	MPRGXDHCWAZFMT-UHFFFAOYSA-N	463.519	3.231	0	1	JGAF	
CCCOc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccnc3n(CCC(C)C)c1=O)=N2	101061489	VSASKSJBZMWMNN-UHFFFAOYSA-N	470.551	3.307	0	1	JGAF	
CC1(C)C(=O)[C@H]2C[C@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@](C)(C2=O)[C@H]1CC(=O)O	103167455	UKTUQKGXNWDYAI-YQQKLABQSA-N	470.518	3.246	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCOc2ccccc2)N(C(=O)Cc2ccccc2OC)C1	104543393	UXUHKOMGIXZDGV-DHIUTWEWSA-N	454.567	3.219	0	1	JGAF	
NCC1CCN(c2cc(C(=O)Nc3ccccc3)ccc2NC(=O)c2cnn3cccnc23)CC1	113654606	CEOQQVRJCFJERM-UHFFFAOYSA-N	469.549	3.409	0	1	JGAF	
O=C(Nc1nc2ccc(F)cc2s1)N1CCC(F)(c2ncc([C@H](O)CO)cc2F)CC1	141053809	JFGARHZLCLWASX-OAHLLOKOSA-N	452.458	3.488	0	1	JGAF	
NS(=O)(=O)c1cc(Cl)c(F)cc1NS(=O)(=O)CCc1ccc(Cl)c(Cl)c1	148538232	GPEPULYVRCYIHI-UHFFFAOYSA-N	461.751	3.418	0	1	JGAF	
CCCC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@H](O[C@H](CC(C)=O)[C@@H]31)[C@](C)(CCC(=O)O)OC(=O)[C@@H]2C	169293250	BEFLHDZUKXCHNN-MSBXZCGVSA-N	452.544	3.294	0	1	JGAF	
CC[C@]1(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)CCCN1S(=O)(=O)c1cccc2cccnc12	169294620	MLESUAMUQMNOHS-ACHZCOAOSA-N	483.634	3.224	0	1	JGAF	
CC(=O)c1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)N5CCOCC5)C4)n3)c2c1	204077004	KCANVUPPPYWHGQ-DLBZAZTESA-N	481.532	3.127	0	1	JGAF	
O=C(c1cc(Oc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)N2CCCCC2)CC1	206709564	BCFBHNMOIFYWBS-UHFFFAOYSA-N	479.512	3.218	0	1	JGAF	
COC(=O)[C@H]1[C@H](C(C)=O)[C@@H](O)C[C@@H]2[C@]1(C)[C@H](O)C[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)CCC[C@@]21CO	238747837	JYZLSPCCOKFGKS-JYDPOVPKSA-N	464.643	3.354	0	1	JGAF	
CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@]3(CO)C[C@@H]23)c2ccccc12	473164993	MSUUVBALUUPWGY-VVZHRXSXSA-N	497.954	3.305	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)c(=O)c3ccccc23)cc1OCC	587669730	NNYUCEPIFIVIQW-GOSISDBHSA-N	499.589	3.173	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc2cc(S(=O)(=O)N(C)C)ccc2o1	587870021	SMLKTFWAYBESFH-UHFFFAOYSA-N	467.429	3.353	0	1	JGAF	
CCCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCC(O)CC1	621429308	CDZKDRIVVKZQJH-YWFDTSKGSA-N	490.666	3.439	0	1	JGAF	
CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@](C)(CC(C(=O)OC)C(=O)OC)N2C(=O)OC(C)(C)C	962715801	XSRTUMRMDDCLFT-JWQCQUIFSA-N	493.528	3.044	0	1	JGAF	
Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C[C@H]5CCO5)CC4)cc3)sc2n1	1857596276	GZSYUPHSUUBSMQ-HXUWFJFHSA-N	465.623	3.070	0	1	JGAF	
Cc1ccc(C(=O)N2CCc3sc(C(=O)NC[C@@H](O)CN4CCc5ccccc5C4)cc3C2)cc1	1857609227	HHFHJTNECFJVEY-XMMPIXPASA-N	489.641	3.404	0	1	JGAF	
CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCC[C@H]3C(=O)NCc3ccccc3Cl)ccc21	15943522	ZDTZCPVJUJPLOI-FQEVSTJZSA-N	475.998	3.064	0	3	JGAF	
CC[C@@H](C)N1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	13147269	VGVBIXXFDSOSQR-MDXFLUSOSA-N	495.620	3.278	0	1	JGAF	
COc1ccccc1N1CCN(CCn2c(O)nc3cc(-c4ccc(C)cc4)[nH]c3c2=O)CC1	13641901	AGKWUSSOLCJWPA-UHFFFAOYSA-N	459.550	3.236	0	1	JGAF	
COc1cccc(OC)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1	25969419	QMYNMXXHXAJNEI-HOFKKMOUSA-N	487.600	3.470	0	1	JGAF	
COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(CCCc4ccccc4)CC3)[C@H]1CO2	26646012	WYFPZXUWZCKNMJ-BWKNWUBXSA-N	451.567	3.066	0	1	JGAF	
COc1ccc([C@@H]2CC(=O)[C@@H](C)[C@@H](c3ccc(OC)cc3)N2C(=O)CN2CCOCC2)cc1	28712956	YYZZJLCNMMKIOC-LZECLLPCSA-N	452.551	3.256	0	1	JGAF	
CCCCN(C(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]21)c1ccc(C(=O)OCCN(C)C)cc1	28756414	QUMKJYJSFBLOLV-QZNHQXDQSA-N	490.670	3.264	0	1	JGAF	
CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1ccc(C)nc1C	38256069	IYUYMPNRXMCFRA-UBFVSLLYSA-N	476.621	3.032	0	1	JGAF	
COc1c(S(=O)(=O)N2CCC(Oc3ccccc3Cl)CC2)ccc2c1CCNCC2	40951687	RIDOJLLVPJAMLL-UHFFFAOYSA-N	450.988	3.269	0	1	JGAF	
COc1ccc(CNC2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NCCc2ccccn2)cc1	45202018	PHMDRWMPDPLTQH-UHFFFAOYSA-N	494.661	3.462	0	1	JGAF	
Cc1cccc(N2CCN(C[C@@H](O)CNC(=O)c3nc(C)n(-c4ccc(F)cc4)c3C)CC2)c1C	72106497	YDKYJZMWUFAYJC-DEOSSOPVSA-N	479.600	3.158	0	1	JGAF	
O=C(N[C@H](COCc1ccccc1)C(=O)N1CCCNCC1)c1csc(Nc2ccccc2)n1	82086089	UOBJLAFJJNKQOO-OAQYLSRUSA-N	479.606	3.024	0	1	JGAF	
CNC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21	82171847	FJGMZGNXGKBPLU-NRFANRHFSA-N	460.619	3.182	0	1	JGAF	
O=C(NCCCCc1nc2nc(N3CCC[C@H](CO)C3)ccc2[nH]c1=O)OCc1ccccc1Cl	82231578	YFRGADORBRVJET-KRWDZBQOSA-N	499.999	3.429	0	1	JGAF	
COc1ccccc1NC(=O)N[C@H]1C=C[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@@H]1CO	95676867	XNNPHUWWMNRDCG-KTIWRFAQSA-N	493.604	3.373	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@@H]1C	95691338	UUOIXUNLVHGQEP-IXFSTUDKSA-N	488.629	3.349	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)N(C)C[C@H]1C	95691649	GLJKQBVQGMWNRJ-IECBHUPTSA-N	453.583	3.304	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3cccc(F)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95711041	VVZJWMVOHQOHJK-HOIFWPIMSA-N	478.586	3.130	0	1	JGAF	
Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2	95715381	PDKSEBPZHUJMLV-WZOHSFFVSA-N	488.588	3.444	0	1	JGAF	
CC(=O)N(C)C[C@@H]1Oc2cc(/C=C/c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95728692	QNVRAWFFTMOXEL-XVCSMQGZSA-N	472.607	3.104	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3)O[C@H]1CO2	95892048	OACOLDQCQROFCY-SSPYTLHUSA-N	494.592	3.305	0	1	JGAF	
CCCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	100994208	YNPPLIYNFYQQRC-SKJSVLIOSA-N	495.620	3.279	0	1	JGAF	
CNS(=O)(=O)CCN[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21	117417218	RZZHJJDDKLMVJP-OAQYLSRUSA-N	481.578	3.189	0	1	JGAF	
CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(I)ncc3n1C)C2	299824141	FWFGMQXFTQROKB-UHFFFAOYSA-N	474.346	3.438	0	1	JGAF	
O=C1CCC(=O)N1Oc1ccc(ON2C(=O)CCC2=O)n1CC[C@@H](c1ccc(F)cc1)c1ccco1	587945559	NALLTIDGMBQRSP-SFHVURJKSA-N	495.463	3.328	0	1	JGAF	
CCC(C)(C)[C@@]1(C(=O)N2CCC[C@H]2C(=O)OC)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962759503	BRPZHAJGPVORDY-PNLZDCPESA-N	454.489	3.128	0	1	JGAF	
CN(c1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1F)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1	1772574690	MQSAXLUCUWDZMY-QFWMQHCXSA-N	486.551	3.200	0	1	JGAF	
COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)c1	1772593422	JSPQVQDYJWCGOS-GOTSBHOMSA-N	465.550	3.104	0	1	JGAF	
CC(C)(C)OC(=O)NCCN=c1ncc(-c2ccc3c(N=c4cncc[nH]4)ccnc3c2)c[nH]1	1857552928	VFRXHAHLQLTEBF-UHFFFAOYSA-N	458.526	3.006	0	1	JGAF	
COc1ccc(-c2nn(-c3ccc(S(C)(=O)=O)cc3)cc2/C=C2\SC(=O)NC2=O)cc1	1857591986	QMLNQRLUDCAFIQ-WQRHYEAKSA-N	455.517	3.275	0	1	JGAF	
Cc1nsc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3c(OCCCC(F)(F)F)cccn3[nH]2)n1	1911575475	ONBGPUYSPIJKCI-MIFYACCESA-N	467.521	3.359	0	1	JGAF	
CCCCC[C@@H](C[C@H](OC(=O)CNC)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O	2356373833	IUMXFXGNRIYKSF-URXFXBBRSA-N	478.630	3.346	0	1	JGAF	
COc1ccccc1NC(=O)NC[C@@H]1O[C@@H](Cc2cc(-c3cccc(O)c3)on2)CC[C@H]1O	2356575343	JRZLKLYITZFMGZ-XQFWAAQXSA-N	453.495	3.329	0	1	JGAF	
C[C@H]1O[C@@H](O[C@H](C)[C@]2(O)CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C[C@H](O)[C@H]1O	2356660472	MQSVACYEBUOKAY-HAYXHTSOSA-N	464.643	3.303	0	1	JGAF	
CC(=O)[C@](O)(C(C)C)[C@@H]1O[C@H](O)[C@@H]2[C@@H]1O[C@@H]1C=C3C4=C(CC[C@]35C[C@@]215)[C@]1(C)CC[C@@H](O)C[C@H]1CC4	2356708256	HZNJIGPIWMRGKV-YJAUHEAVSA-N	484.633	3.431	0	1	JGAF	
C[C@@]1(C(=O)NS(=O)(=O)Cc2ccccc2C(F)(F)F)CCN1C(=O)c1cccc(F)c1	61903040	RSGUDHBJTSBTKO-IBGZPJMESA-N	458.433	3.095	0	3	JGAF	
O=C1NCN(c2ccccc2)C12CCN([C@H](c1cccs1)c1nnnn1Cc1ccccc1)CC2	72136707	QQDFJKZYCVALTJ-HSZRJFAPSA-N	485.617	3.301	0	3	JGAF	
COC(=O)[C@@]12C[C@@H](CC(=O)N3CCOCC3)C(=O)N(Cc3ccccc3)C1=CCC(C)(C)C2	95598963	RWHAHWPSDZGOHT-FQRUVTKNSA-N	454.567	3.147	0	3	JGAF	
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N[C@@H]3CCCC[C@H]3C)c21	4757942	FXLBZTDGRJAOMO-CXAGYDPISA-N	471.417	3.217	0	1	JGAF	
CCCCc1nn([C@@H]2CCC[C@@H]2O)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	13832691	IGJPOVOJDKIXNG-YADHBBJMSA-N	459.554	3.369	0	1	JGAF	
CCN(CC)CCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2	14964790	KRCWUZIIYQCRKQ-UHFFFAOYSA-N	473.595	3.136	0	1	JGAF	
O=C(NC1CC1)c1ccc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1	29129292	XWIHWJWUCUBRQQ-NRFANRHFSA-N	475.998	3.092	0	1	JGAF	
CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccco1	29130689	WXWKOSFZEOPAMZ-YMPZKCBVSA-N	451.567	3.002	0	1	JGAF	
O=C(CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	36330592	HYICMKSASAZTSW-ZYTNRUGMSA-N	466.582	3.328	0	1	JGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cncc(C(F)(F)F)c3)CC2)(C(C)C)C1	38211849	GAAFVUXDDNGWFO-SPHCQZIESA-N	498.590	3.337	0	1	JGAF	
CCCC[C@H](Sc1nc2ccccc2c(=O)n1-c1cccnc1)C(=O)N1CCC(C(N)=O)CC1	40393282	MGWRWUHNPKQKDY-NRFANRHFSA-N	479.606	3.156	0	1	JGAF	
CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)Nc1c2c(nc3ccccc13)CCCC2	40429556	KWRNVBFUUSXGON-DEOSSOPVSA-N	455.562	3.480	0	1	JGAF	
C=C1C[C@@H]2[C@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@]2(C)[C@@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@]12C	43509740	WDTCRLAUTPEYFK-NUKTVTBNSA-N	472.534	3.039	0	1	JGAF	
CN1CCCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1	45358825	XWOJXDKXEJJHCO-UHFFFAOYSA-N	451.329	3.442	0	1	JGAF	
Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CCO2	59223659	GFWDYJFWIGODHK-UHFFFAOYSA-N	467.501	3.392	0	1	JGAF	
Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNC4(CC4)C3)c(Cl)c2)n1	72124917	MREXTQDSRCXTPN-UHFFFAOYSA-N	462.945	3.403	0	1	JGAF	
O=C(NCc1ccccc1)[C@H]1CNCC(=O)N1c1ccc(OCCCOCc2ccccc2)cc1	82152090	OQYFLOWOUCXRPZ-AREMUKBSSA-N	473.573	3.294	0	1	JGAF	
CC(C)NC[C@H](O)COc1ccc(C2=Cc3ccc(OC[C@@H](O)CNC(C)C)cc3OC2)cc1	95601204	CCWILEJQTIZJRW-ZEQRLZLVSA-N	470.610	3.095	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C	95688004	HZGBNQRQMCBZFL-AUSJPIAWSA-N	459.509	3.403	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95699777	KOEXOIIEHYSPGP-YCRNBWNJSA-N	493.670	3.464	0	1	JGAF	
COc1cccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)CC2CCOCC2)O3)c1	95700337	PQVQCZIPTIKTIK-GOHWNWGWSA-N	497.636	3.336	0	1	JGAF	
CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3nc4ccccc4[nH]3)nn2)CC1	96285698	QLNCQBUXYHMXNH-UHFFFAOYSA-N	473.628	3.274	0	1	JGAF	
COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@@H]1C(=O)OCC(=O)c1ccc(Br)cc1	102871522	AIODKQYYALFNGH-XMGGNUPJSA-N	466.284	3.129	0	1	JGAF	
Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CC2)NCC3)cn1	114983013	DFMHXIQQNBLTKY-QHCPKHFHSA-N	487.025	3.349	0	1	JGAF	
O=C1NCCN(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)[C@@H]1c1ccc(F)cc1	140254738	USWLMQGMSHWOIS-IRPSRAIASA-N	493.542	3.431	0	1	JGAF	
CCN(C)C(=O)c1ccc(CNc2ncnc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1	141177161	RQRKUPATGNRGBO-UHFFFAOYSA-N	462.554	3.156	0	1	JGAF	
Cc1nnc(CNC(=O)[C@H](c2nc3cc(F)c(-c4ccccc4)cc3s2)S(C)(=O)=O)o1	144126098	XVQKOUMUSBIUBI-GOSISDBHSA-N	460.512	3.196	0	1	JGAF	
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1	169294702	ZEABYCXQNJNAHU-XLKYERIQSA-N	467.613	3.447	0	1	JGAF	
O=C(Cn1cnc2cccnc21)N1[C@H]2CC[C@@H]1CN(c1scnc1-c1nc3ccccc3[nH]1)C2	205429329	SLYWEALOTHOUOJ-IYBDPMFKSA-N	470.562	3.311	0	1	JGAF	
CN(C)C[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2Br)CC1	218681663	RWLZSQDGEYWUSU-HNNXBMFYSA-N	473.341	3.265	0	1	JGAF	
COc1cccc(OCCOc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3CCCO3)nc2=O)c1	219741273	MNQAXHOFDACTBQ-QFIPXVFZSA-N	464.518	3.491	0	1	JGAF	
COc1cc(C)c2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	299858713	GRSZSNHZRCZJJC-UHFFFAOYSA-N	489.576	3.477	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)c1	299885802	WBKNURLJFLUDJJ-GNLZIIPMSA-N	488.625	3.304	0	1	JGAF	
COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=C[C@@H]4CN(CC(=O)N5CC(O)C5)C[C@H]4C3)cc12	473179595	XJAQHVGZOWIIMV-HZPDHXFCSA-N	480.515	3.055	0	1	JGAF	
COc1cc2c3c(c1)O[C@](CCC(=O)O)(c1ccn(S(=O)(=O)c4ccccc4)c1)[C@@H](C2)C3=O	587449460	OXDOMLKRRUOSNL-YADARESESA-N	467.499	3.241	0	1	JGAF	
Cc1ccc2nc(N3CCN(C)CC3)c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(=O)n2c1	587522267	DJTGJMYHNSYVQN-JOCHJYFZSA-N	458.562	3.340	0	1	JGAF	
O=C(c1n[nH]c2c1CN(C1COC1)CC2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1	1772577337	WHXXHQYOLJDQTC-UHFFFAOYSA-N	470.442	3.483	0	1	JGAF	
C[C@H](c1ccc(C=O)cc1)[C@@H]1C[C@H]([C@@H]2C[C@H]3CC[C@@H]4CCC[C@@]45[C@H](O)C[C@H]3[C@H]5N2)[C@@]2(O)C[N@@]12	2356356505	ZRLZBAPYNPRQEX-MKURDMAUSA-N	450.623	3.303	0	1	JGAF	
C[C@H](CC[C@@H](O)[C@@H](C)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356660663	PMXZVSUHLJMDNF-ZOKOWTLXSA-N	466.659	3.446	0	1	JGAF	
COc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2)cc1OC	8599801	HBCQAEDNFVNISM-NRFANRHFSA-N	452.532	3.458	0	1	JGAF	
C[C@H]1C[C@H](C)CN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C[C@@H](C)N4C(=O)C3CC3)CC2)C1	9429387	CKCOCCHAQADNCG-GBESFXJTSA-N	487.666	3.279	0	1	JGAF	
COC[C@H](C)Oc1nc(N2CCCCC2)c2nc(O[C@H](C)COC)nc(N3CCCCC3)c2n1	13583360	OOKAJLKHXSMCRR-HDICACEKSA-N	474.606	3.228	0	1	JGAF	
COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1	16031237	CENIOPFTWILILI-ZFGGDYGUSA-N	486.572	3.236	0	1	JGAF	biogenic
COc1cc(C(=O)O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)cc(OC)c1OC	24215417	YWLGYHHJYFPEJD-XZOQPEGZSA-N	484.457	3.437	0	1	JGAF	biogenic
O=C1[C@@H]2[C@H]([C@H]3CC[C@@H]2C3)S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	25981995	KVSLNARMZXTZMW-SEONNTABSA-N	485.572	3.194	0	1	JGAF	
COc1cc(CS(C)(=O)=O)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1	39193784	VGYXXQRDIVRILX-UHFFFAOYSA-N	484.513	3.236	0	1	JGAF	in-vivo
COc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N[C@@H](CN2CCCC2)c2ccccc2)cc1	45358955	OKHHPLNBYAOOBI-BJKOFHAPSA-N	471.623	3.192	0	1	JGAF	
NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn([C@@H]3CCCN(Cc4ccc(F)cc4F)C3)cc1-2	66066515	SRLKVLGGMNFMBJ-CQSZACIVSA-N	486.548	3.415	0	1	JGAF	in-vivo
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc2c1O[C@H](CO)[C@@H](c1ccc(O)cc1)O2	70455419	KZAXJDDGQNNFSI-ISKFKSNPSA-N	464.426	3.459	0	1	JGAF	biogenic,in-vitro
O=C(N[C@H](CSCc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1coc(-c2cccs2)n1	82084510	WPBASDBSFRIJLO-PKOBYXMFSA-N	498.630	3.220	0	1	JGAF	
CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(Br)cc3C2)C1	95594354	INWSAEXCXGHDBP-CSSXWCHRSA-N	478.431	3.071	0	1	JGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)O3)cc1	95700621	WGSGXVSODFBLEX-OHUGHZGNSA-N	488.588	3.444	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95728037	GLOAZHLHGMWYCL-PWHSHALESA-N	489.638	3.172	0	1	JGAF	
COc1ccccc1NC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(C)=O)cc3C(=O)N2C)O1	95868128	UMZXNOVJGGBBDX-DHJUGAMNSA-N	467.522	3.063	0	1	JGAF	
CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(CCc2ccc(S(C)(=O)=O)cc2)s1	96258716	ICLRYNZLAIZAKF-UHFFFAOYSA-N	485.635	3.381	0	1	JGAF	
CCN(CC)C[C@@H](O)COc1ccc2c(c1)C(=O)c1cc(OC[C@H](O)CN(CC)CC)ccc1-2	96927404	JFDAHTFRMSEHFU-WOJBJXKFSA-N	470.610	3.061	0	1	JGAF	
CN1CCN(c2cccc(Nc3nc4c(Nc5ccccc5S(C)(=O)=O)cccn4n3)c2)CC1	142878121	DQLZJRWBFFYECR-UHFFFAOYSA-N	477.594	3.372	0	1	JGAF	
COC(=O)[C@H]1CCCN1C(=O)c1cc(C(=O)N[C@@H](c2ccc(F)cc2)C(C)C)n2c1COCC2	143912539	OUDMNRXDROKPJS-DENIHFKCSA-N	471.529	3.062	0	1	JGAF	
Cn1cnc2cc(-c3ccc(N4CCC(C)(O)CC4)cc3)nc(N[C@H]3CC[C@@H](N)CC3)c2c1=O	144802798	BPDVAAHTILTNMN-WGSAOQKQSA-N	462.598	3.029	0	1	JGAF	
CC(C)Oc1ccc(Nc2nc(=O)n(C[C@H](C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F	145547700	IWHFRKDECPOECP-AWEZNQCLSA-N	490.919	3.497	0	1	JGAF	
CCN(C)C(=O)c1cc2c(-c3cc(NS(C)(=O)=O)ccc3Oc3ccccc3)nn(C)c(=O)c2[nH]1	146786619	PJMZHQZVEZWPHJ-UHFFFAOYSA-N	495.561	3.184	0	1	JGAF	
Cc1ccc2c(c1)[C@]1(C)CCC(=O)[C@H](NC(=O)CCN3CCN(Cc4ccccc4)CC3)[C@@H]1O2	169316351	ZDKMIQMYORYOOX-KCHLEUMXSA-N	461.606	3.069	0	1	JGAF	
Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3N3CCOCC3)cc2)no1	169696363	TXJZZCKBGCTMFI-DHIUTWEWSA-N	488.544	3.380	0	1	JGAF	
CN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21	221146611	MFEXYTURXUZOID-UHFFFAOYSA-N	461.482	3.324	0	1	JGAF	
COC(=O)[C@H]1C[C@@]23CCCN4CC[C@@]5(c6ccc(OC)c(OC)c6N(C(=O)OC)[C@]15CC2)[C@@H]43	238776667	NQKHZSNXAUQSHC-XHMWRUPGSA-N	456.539	3.108	0	1	JGAF	
CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	299877968	IDOORJDZQLOLGS-QJBKUUQYSA-N	471.506	3.448	0	1	JGAF	
CC(C)[C@@H](CN1CCC(C)(c2cccc(O)c2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1	473111919	BZVQWWZGLOONOT-JWQCQUIFSA-N	451.611	3.307	0	1	JGAF	
Cc1c(F)ccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c12	586937975	TUSJZQXKMXMWQW-INIZCTEOSA-N	459.952	3.118	0	1	JGAF	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1	586939923	UJCPHVVEPBFTFQ-ZETCQYMHSA-N	452.256	3.117	0	1	JGAF	
COc1cc2c3c(c1)O[C@]1(c4ccccc4C(=O)c4c(N5CCNCC5)cccc41)[C@@H](C2)C3=O	587442954	KANCWRIISPJVJQ-KMRXNPHXSA-N	452.510	3.340	0	1	JGAF	
COc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	1772605894	FQTXUDGJVVZNKX-VXKWHMMOSA-N	465.550	3.104	0	1	JGAF	
COc1cc2ncnc(C3CCN(C(=O)c4ccc(S(C)(=O)=O)cc4)CC3)c2cc1OC	1857569929	LPCVCKZMMSWJCK-UHFFFAOYSA-N	455.536	3.070	0	1	JGAF	
COc1ccc(N(CCNC(C)=O)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC	1857620964	KBHXGTOKLVVRQJ-UHFFFAOYSA-N	455.511	3.075	0	1	JGAF	
CCC(C)(C)C(=O)O[C@@H]1C[C@H](C(=O)O)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@@H](O)CC(=O)O)[C@H]21	2356695834	YOWYYAYKHIMBIU-BFKSSISRSA-N	466.571	3.170	0	1	JGAF	
CCC(C=CC(N)=O)=CCC[C@H](CO)C[C@H](C)[C@@H]1C[C@H](O)[C@H](C)[C@]2(C[C@H](O)[C@H](C)[C@@H](C)O2)O1	2356789124	CXKYSHXDAZLAHV-IAJYDAEISA-N	467.647	3.067	0	1	JGAF	
C/C=C/C=C/C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)CCCCC)c3)=NO2)C[C@H]1C(N)=O	13478562	KIHODMOCADMBJL-OQMOHXCVSA-N	452.555	3.287	0	3	JGAF	
COc1cccc(CNS(=O)(=O)c2cc3c(cc2Br)C[C@H](C)N3C(C)=O)c1	40450674	WBXPLBMEGNBVLX-LBPRGKRZSA-N	453.358	3.234	0	3	JGAF	
Cc1sc2ncn(CC(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1	9835171	ZUBHUPSGOHFZFJ-BQFCYCMXSA-N	494.683	3.128	0	1	JGAF	
Cn1cc(CN2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3cnccn3)c2=O)c2ccccc21	25233151	HCXWMJBLCYRCPI-MSOLQXFVSA-N	454.534	3.002	0	1	JGAF	biogenic
Cn1cc(C2=C(c3nn(CCCCn4ccnc4)c4ncccc34)C(=O)NC2=O)c2ccccc21	43122527	GTZKVOVHHDOCAP-UHFFFAOYSA-N	465.517	3.167	0	1	JGAF	
COc1ccc2ncc(F)c(CCN3CCC[C@H](CNCc4ccc5c(n4)NC(=O)CS5)C3)c2n1	45324230	SJPQMIKZONMWGE-MRXNPFEDSA-N	496.612	3.261	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H](CO)CC(C)C)c1	82208086	SJRNAPHKEJELPU-JCTONOIOSA-N	490.641	3.407	0	1	JGAF	
Cc1c(Oc2ccc(-n3cnnn3)cc2)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC1(C)CC1	95597078	UKKQBSXEAZYNQU-UHFFFAOYSA-N	488.552	3.426	0	1	JGAF	
CC(C)NC(=O)N[C@@H]1CC[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)O[C@@H]1CO	95675508	MGIGDAYWWJNGIV-DNVJHFABSA-N	455.555	3.101	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCc1ccccc1)C[C@H](C)[C@H](OC)CN(C)C2=O	95687196	LFNIRAIRWDCZQU-LZCXECNNSA-N	497.636	3.320	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccccc2)O1)NCc1ccccc1Cl	95885039	YSPVRFADPQHAEU-ZQRMPTRQSA-N	458.986	3.156	0	1	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccc(Cl)cc1	95887803	VYCGBAYEGCCJIH-CJTFWIGWSA-N	494.966	3.434	0	1	JGAF	
Cc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)O)O[C@@H]2CO3)cc1	95888275	REMFCGXSNZVJRU-FBBABVLZSA-N	453.495	3.494	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccc(OC)c4)cc3C(=O)N2C)O1	95888996	ULWCFMKACSNPHA-KIFXHHALSA-N	495.576	3.244	0	1	JGAF	
Cn1cc(-c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC2CCOCC2)c2cc[nH]c2c1=O	146789377	BPOKACFPRDOVSU-UHFFFAOYSA-N	485.484	3.395	0	1	JGAF	
O=C(NCCO)[C@H](O)c1ccc(-c2noc(-c3noc(-c4ccccc4)c3C(F)(F)F)n2)cc1	167269901	JTCHCIPUXLNVAD-QGZVFWFLSA-N	474.395	3.219	0	1	JGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](O)[C@H]2CC3=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O	257400839	CWIUUACMAKLANV-YDFQRECOSA-N	486.561	3.127	0	1	JGAF	
C[C@@]1(c2ccc(S(=O)(=O)CC(=O)O)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587571116	ZGGYDWBNCRXUFD-OFNKIYASSA-N	472.446	3.267	0	1	JGAF	
COC(=O)[C@@]1(CC(=O)c2ccc3c(c2)OCO3)N[C@@H](C)Cc2ccc(F)c(Br)c21	587831991	ARRVXVXYAXRBBI-MQJDWESPSA-N	464.287	3.492	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(C[C@H](C)CCC(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587963116	NOEHJLRKXUJYJR-OAHLLOKOSA-N	497.577	3.205	0	1	JGAF	
CC[C@H](c1ccccc1)[C@H]1C(=O)Oc2ccccc2[C@@]12c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	963216574	DUQWXUKHIPWNHX-VMOPJVCZSA-N	496.567	3.140	0	1	JGAF	
O=C(NCc1ccc(CNS(=O)(=O)c2ccc(CN3CCOCC3)cc2)cc1)c1ccc(F)cc1	1857612556	CYOJRBFSZGKRMC-UHFFFAOYSA-N	497.592	3.066	0	1	JGAF	
COCCNC(=O)C[C@@H]1c2nc(-c3ccsc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C	2356690855	NIYHRAPFQKDWGG-LODGLMTHSA-N	464.653	3.440	0	1	JGAF	
O=C([C@H]1CCCN1S(=O)(=O)c1ccc(Br)s1)N1CCN(c2ccccc2)CC1	25524610	CPKCKEAVENFDJZ-MRXNPFEDSA-N	484.441	3.013	0	3	JGAF	
CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C	4381817	RUIYUMXARXRRHC-RZUBCFFCSA-N	471.623	3.127	0	1	JGAF	
Cc1nc(N2CCC(C(=O)NCc3cccc(F)c3)CC2)nc2cc(S(C)(=O)=O)ccc12	11787319	PRPWKUQQTRGBGA-UHFFFAOYSA-N	456.543	3.014	0	1	JGAF	
CCCCc1nc2c(c3c1C[C@H](C)OC3)CN(S(=O)(=O)c1ccccc1C(=O)OC)CC2	13817613	NYNIRCSCINMHJV-INIZCTEOSA-N	458.580	3.419	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCCN3CCOCC3)cnn2-c2ccccc2)CC1	20575586	YTQRMXCLRRRIDG-UHFFFAOYSA-N	483.613	3.049	0	1	JGAF	
NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C1CCCCC1	26268597	NDKYYSFPOCCESP-OPHFCASCSA-N	460.578	3.404	0	1	JGAF	
Cc1nc2sc3cccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)c3c2c(=O)[nH]1	72113506	JJPUYFHYMITYSX-INIZCTEOSA-N	494.529	3.106	0	1	JGAF	
CC(=O)NCCNC(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1ccc(F)cc1	82141647	LDKNUMNYYGODIN-UHFFFAOYSA-N	455.921	3.457	0	1	JGAF	
CCC[C@H](C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NC[C@H](C)CC)C1	82201574	FNHOKBNXEZKHKR-SJORKVTESA-N	481.597	3.468	0	1	JGAF	
COc1c(C(=O)NCCN2CCCC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21	84731890	HVRFPKWTLLAQAY-UHFFFAOYSA-N	486.572	3.210	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cc(F)cc(Cl)c2)[C@@H](N)CC3)c1	88260791	TZUWOGMFUBWXDE-YADHBBJMSA-N	493.004	3.170	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CC1CCOCC1)[C@H](C)CO2	95690773	WMGIIIYIYFXVGX-GLDPYIMESA-N	475.630	3.268	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(F)cc2)O1)NCc1ccccc1Cl	95886100	XAUNYBFVYROVKE-ZQRMPTRQSA-N	476.976	3.295	0	1	JGAF	
Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)NC4CCCC4)O[C@H]2CO3)no1	95893238	OWLQYYZEQLHDAT-ZEYPLWLESA-N	496.564	3.065	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccncc1	95899518	RVESGBPUVNHQRV-FWSIMYTDSA-N	494.592	3.237	0	1	JGAF	
OCC1CCN(c2ncc(Br)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1	96168765	WONGVWFMDAOQKJ-UHFFFAOYSA-N	470.371	3.264	0	1	JGAF	
CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C	96270472	GLANVCJTCYFHJI-LMNJBCLMSA-N	481.081	3.034	0	1	JGAF	
COc1cc(NC(C)=O)c([123I])cc1C(=O)NCCCCN1C[C@H]2CC[C@@H]1C2	101088287	IEJXSWOYRBHKNQ-XXQMNQKSSA-N	481.368	3.253	0	1	JGAF	
COc1ncc2cc(C(=O)Nc3cc(C(=O)N4CCc5ccccc5C4)ccc3Cl)c(=O)[nH]c2n1	103251300	XFXMKQIXGVZQIA-UHFFFAOYSA-N	489.919	3.431	0	1	JGAF	
O=C(c1nn(-c2ccccc2Br)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1	112931504	PFXDIJSFHSBFOE-UHFFFAOYSA-N	488.363	3.062	0	1	JGAF	
CO[C@H](C)C(=O)N1CCN(c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1	147287500	RFVGWGAAIFLHNP-JOCHJYFZSA-N	487.666	3.358	0	1	JGAF	
C[C@]1(C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1noc2ccccc12	204890749	CXBWWDHJWPDCRK-HSZRJFAPSA-N	455.898	3.128	0	1	JGAF	
O=C(N[C@H]1COCCN(CCc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1	205036140	GAGRFJOMHGIPOI-OAQYLSRUSA-N	459.525	3.437	0	1	JGAF	
C[C@H](NC(=O)c1cncs1)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1	261076555	AZOCITTXTKZDHP-WMLDXEAASA-N	456.547	3.287	0	1	JGAF	
COc1ccc(CCCC(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NC[C@H](C)O)cc1OC	299887610	ZDTGLNUYFCGKRU-PMOQBDJRSA-N	490.641	3.090	0	1	JGAF	
COc1cc2c3c(c1)O[C@@]1(C(=O)c4c(O)cc(O)cc4O[C@@H]1c1ccc(O)c(OC)c1)[C@@H](C2)C3=O	587455249	KWMHTQKTMQAGCF-XRTWKOHDSA-N	476.437	3.323	0	1	JGAF	
O=C(Nc1ccc2c(c1)C(=O)N(CNc1ccc(N3CCOCC3)cc1)C2=O)c1ccccc1	653720553	HVKWKLMYGNUYBH-UHFFFAOYSA-N	456.502	3.441	0	1	JGAF	
O[C@](CN1CCC(c2nnc(-c3ccccc3)o2)CC1)(Cn1cncn1)c1ccc(F)cc1F	653762347	CKPKDKADPIUMIE-XMMPIXPASA-N	466.492	3.374	0	1	JGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]12CC[C@H](CC(C)C)C2	961784615	LAICWVINPUVIHA-IURLTMSJSA-N	491.632	3.420	0	1	JGAF	
O=C(O)[C@@H]1Cc2cccc(F)c2[C@@H](c2ccc(OC3=NS(=O)(=O)c4ccccc43)cc2)N1	962901617	JWLSXGDIEXEJAX-GHTZIAJQSA-N	452.463	3.042	0	1	JGAF	
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](C)CO[C@H]2Cn2cc(-c3ccc(F)cn3)cn2)c1	1772574457	MPEBTPDHFLWMMX-HXOBKFHXSA-N	461.501	3.108	0	1	JGAF	
Cn1cc2c(n1)CCN(c1n[nH]c3cc(NC(=O)N[C@@H](c4ccc(F)cc4)C(C)(C)O)ncc13)C2	1772646844	LNURDTPCZUYEEM-NRFANRHFSA-N	478.532	3.027	0	1	JGAF	
CCS(=O)(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1	1857773091	DYJCFDHYPOLNPW-UHFFFAOYSA-N	460.987	3.112	0	1	JGAF	
CC(=CCC[C@H](O)CCCC1=CCN(CC(=O)O)C1=O)CCC[C@@H](C)C[C@@]1(O)C=C(C)C(=O)O1	2356794320	HVWYKZQPWFDORW-GSPPDTAYSA-N	477.598	3.486	0	1	JGAF	
CCCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	4035341	YNPPLIYNFYQQRC-MFDFCOJHSA-N	495.620	3.279	0	1	JGAF	
CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O	4075565	SPCJYBGHXYUGKL-BKULYWANSA-N	464.566	3.028	0	1	JGAF	
COC(=O)C1=C(C(=O)OC)[C@H]2C=CC(c3ccc(Cl)cc3)=NN2[C@@H]1C(=O)c1ccccc1	6003862	OYIRNRPSPSOFHI-NQIIRXRSSA-N	450.878	3.192	0	1	JGAF	
O=C(O)C[C@@H](NC(=O)[C@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2ccccc2)c1	13803207	URUQCDJWYNLAGR-WIOPSUGQSA-N	492.620	3.399	0	1	JGAF	
CC(C)CCN1Cc2ccc(C(=O)N(C)CCC3CCNCC3)cc2C[C@@H](CC(=O)O)C1=O	26508374	NMCRMSDRKRSKLI-QHCPKHFHSA-N	457.615	3.170	0	1	JGAF	
Cc1ccc2c(OCCN3CCN(Cc4cc(F)c5c(c4)N(C)C(=O)CO5)CC3)cccc2n1	28954305	NHWFUZYIOHEXGN-UHFFFAOYSA-N	464.541	3.234	0	1	JGAF	
CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(N)cc(C(F)(F)F)c1	38473788	NAXALRVAGKOJOY-VXKWHMMOSA-N	494.558	3.070	0	1	JGAF	
NC(=O)c1cccc([C@@]2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1	40379893	BNIQGAKMYIPZLJ-DEOSSOPVSA-N	484.394	3.135	0	1	JGAF	
COc1ccc(Cl)cc1N1CCN(CCN2C(=O)[C@H]3Nc4ccccc4[C@H]3N=C2C)CC1	40413565	XBSVKIOQYVXNIB-PKTZIBPZSA-N	453.974	3.267	0	1	JGAF	
CC[C@H](NC)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	45496643	NLJQXGSVYYFGHX-QORCZRPOSA-N	490.648	3.309	0	1	JGAF	
COc1cc([C@H]2Oc3c(O)ccc([C@H]4CC(=O)c5c(O)cc(O)cc5O4)c3[C@H]2CO)ccc1O	59777169	ODFCTVKAFKIYJI-USPKDDAKSA-N	466.442	3.434	0	1	JGAF	
CCOc1ccc(Cc2cc3c(cc2Cl)OCCCCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1	72112987	KWHJCXJWRDCRNS-RTJMFUJLSA-N	492.996	3.431	0	1	JGAF	
CCCCOCCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2)n1	82071195	VWNKXCURRNBEMU-LJQANCHMSA-N	479.624	3.095	0	1	JGAF	
COCCNc1ncc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(-c2cc(OC)c(OC)c(OC)c2)n1	82144481	DYOZOSTXXDKDBJ-HZPDHXFCSA-N	458.559	3.346	0	1	JGAF	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)C1CCCCC1)C3	82196204	CTNFCZGUQMAAOZ-UHFFFAOYSA-N	454.493	3.331	0	1	JGAF	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OC	82196838	BLRJUQZWGSYZHP-DMKHAHDWSA-N	496.648	3.380	0	1	JGAF	
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)[C@@H]1CC(c2cc(OC)c(OC)c(OC)c2)=NO1	84652710	ZPWXAQJRDTWPBA-SFHVURJKSA-N	461.902	3.166	0	1	JGAF	
CC(C)(O)C1CCN(Cc2nc3c(N4CCOCC4)nc(-c4c(F)ccc5[nH]ccc45)nc3[nH]2)CC1	95579383	CMAGXJPITUBCNL-UHFFFAOYSA-N	493.587	3.460	0	1	JGAF	
O=C(NCCNC[C@H](O)COc1ccc(OCCOC2CCCC2)cc1)Nc1cccc(F)c1	95602887	RSSBILOBEBCMSD-NRFANRHFSA-N	475.561	3.315	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C	95688011	HHBCSEORFJFTKF-STSQHVNTSA-N	460.619	3.433	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN[C@@H](C)CO2	95688088	YUATXDIODQVPDV-QQMNAOGKSA-N	455.555	3.041	0	1	JGAF	
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@@H](C)CC(=O)N2C	95771625	JPPAAAXZOZVWJV-SFHVURJKSA-N	479.629	3.485	0	1	JGAF	
COCC(=O)N1CCC2(CC1)CN(Cc1cccc(OC)c1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	95865954	RFMLPQGZXOMTIL-DEOSSOPVSA-N	493.604	3.241	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CC3)CC[C@@H]21	95888568	FYKALRNIYOTQTK-RRPUWOKSSA-N	469.582	3.112	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21	95889292	WOGVLEJWNOONIW-DJKXOVBDSA-N	460.433	3.072	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccc(F)c1	95901690	OPNBGVGHIKRRPP-FEGXGRLVSA-N	468.525	3.265	0	1	JGAF	
CN(C)c1ncc(-c2nc(=O)n(CC[C@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1	96907449	IZLMIDCIDWPUFS-GOSISDBHSA-N	486.536	3.030	0	1	JGAF	
COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1nccc(N(C)C2CCCCC2)n1	103248439	HSHVUDNHQNVYBX-UHFFFAOYSA-N	474.631	3.079	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)NCCCN1CCN(C)CC1	104231643	SFOPYEJHJVXQTQ-BDYUSTAISA-N	494.636	3.330	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@@](C)(N)CC1	169699456	JZXPUIHQXOVDHO-OAQYLSRUSA-N	461.542	3.364	0	1	JGAF	
CN1CCC(Oc2ccc(NC(=O)c3cccc(N4CCc5nc(N)ncc5C4)c3)cc2)CC1	169710048	LFXZQUTWPBCUBH-UHFFFAOYSA-N	458.566	3.347	0	1	JGAF	
CCn1cc(-c2cc3c(-c4ccc(Br)c(N5CCNCC5)n4)n[nH]c3cn2)cn1	205242480	QYONTMXDPFWFPN-UHFFFAOYSA-N	453.348	3.075	0	1	JGAF	
COc1ccc2ncc(F)c(CCN3CCC[C@@H](CNCc4ccc5c(n4)NC(=O)CS5)C3)c2n1	206815198	SJPQMIKZONMWGE-INIZCTEOSA-N	496.612	3.261	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)c(OC)c1	299885539	VPXOYUDVXNVXEB-PBXDDXTRSA-N	467.566	3.281	0	1	JGAF	
Cc1nnnn1Cc1ccc(C(=O)Nc2sc(=Nc3ccc4ccccc4c3)[nH]c2C(N)=O)cc1	473179092	NSLPRQHZCSDDQJ-UHFFFAOYSA-N	484.545	3.156	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)cnc3[nH]2)C(C)C)cc1	586933685	WDJLDNLSOZIQNO-QGZVFWFLSA-N	480.388	3.032	0	1	JGAF	
FC(F)(F)c1ccn(Cc2cc(-c3nc4ncc(I)cc4[nH]3)no2)n1	587117755	GRZGIQQIBRWSSV-UHFFFAOYSA-N	460.157	3.481	0	1	JGAF	
COc1ccc(-c2cccc(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c2)cc1O	587787832	YLBHYUGULHDAAZ-UHFFFAOYSA-N	472.545	3.361	0	1	JGAF	
Nc1ncc(-c2cc([C@H]3CC[C@H](N4CCOCC4)C3)nc(N3C[C@H](F)[C@H](F)C3)n2)cc1OC(F)F	653664342	ANGKISJADRLEHO-QSPRXWTASA-N	496.509	3.187	0	1	JGAF	
CCOC(=O)[C@]1(c2ccccn2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	962622170	AHNDPPTVNDGKLD-UQBPGWFLSA-N	468.506	3.337	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2cccc(Cl)c2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962982234	WSPBTIDKPJLMOL-VBKZILBWSA-N	458.244	3.246	0	1	JGAF	
CCN1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(=O)NCCN2CCOCC2)C1	1772576771	RLULXEQPHIXCCB-UHFFFAOYSA-N	492.045	3.486	0	1	JGAF	
O=C(NC[C@](O)(c1ccccc1)C(F)(F)F)[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1	1772609760	HRHHWOWEPUBVMN-DFFLPILJSA-N	472.471	3.446	0	1	JGAF	
Cc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@H](N6CCCCC6=O)C5)c34)cnn2C)cc1	1772610966	VJANZRIZLUYZQI-IBGZPJMESA-N	470.581	3.330	0	1	JGAF	
CCCN1CCCC[C@@H]1c1cccc2c1CCN2C(=O)Cc1nc(O)cc(N2CCOCC2)n1	1772616387	BHQXQFMLBHVXKN-OAQYLSRUSA-N	465.598	3.088	0	1	JGAF	
COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@H]3CNC(=O)Nc2ccsc2)CC1	2356297981	IWQRTYPYHJWRCB-ONTIZHBOSA-N	469.655	3.411	0	1	JGAF	
CC1=C2N=C(N)N(Cc3ccccc3)[C@@H](Cc3ccccc3)[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1	203471204	IFJRRPJVEZITSV-AHWVRZQESA-N	492.583	3.071	0	3	JGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3OC)N(C(=O)c3ccco3)C2)c1	792403	MQTOZGYBEWBAJA-FCHUYYIVSA-N	464.518	3.413	0	1	JGAF	
CN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1	4238909	RHIRUNAIZOTTPE-UHFFFAOYSA-N	464.932	3.446	0	1	JGAF	
Cc1ccc(C)c(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccccn4)c(=O)c3c2)c1	6181306	SNOUOCNBZBGLJZ-UHFFFAOYSA-N	476.558	3.295	0	1	JGAF	
COc1cc2nc(SCC(=O)NC[C@H]3CCCO3)n3nc(-c4ccccc4)nc3c2cc1OC	9838646	CDLXQSGAPIWGHI-MRXNPFEDSA-N	479.562	3.349	0	1	JGAF	
Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1	29220312	ZYGLGCDPFJSPKY-QHCPKHFHSA-N	479.562	3.107	0	1	JGAF	
CCCCCC(=O)n1c(=O)n(CCN2CCN(c3ccccc3OC)CC2)c(=O)c2cscc21	29478198	IOHCENZOOHMBFA-UHFFFAOYSA-N	484.622	3.276	0	1	JGAF	
CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(c2cccc(OC)n2)CC1	40395698	LESRZNLKBDVRQI-UHFFFAOYSA-N	466.003	3.247	0	1	JGAF	
COc1ccccc1N1CCN(CCCN2C(=O)[C@@H]3Sc4ccccc4[C@H]3N(C)C2=O)CC1	40424606	ASDTZHOGJXDOAQ-DHIUTWEWSA-N	466.607	3.317	0	1	JGAF	
COc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Nc2ccccc2C)CC1	40938045	FCIWTDAAPAOJQO-NRFANRHFSA-N	475.593	3.055	0	1	JGAF	
O=C(CN1CC[C@@H](NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F	43019461	IYGIXVNAMZPBDK-CQSZACIVSA-N	474.945	3.134	0	1	JGAF	in-vivo
O=S1(=O)N=C(N(CCCNS(=O)(=O)c2ccccc2)c2ccccc2)c2ccccc21	64549798	BLOOKBLITNFKTN-UHFFFAOYSA-N	455.561	3.011	0	1	JGAF	
CN(C)CCN(C)CC(=O)N[C@@]1(c2ccc(Cl)cc2)C(=O)Nc2cc(Cl)c(Cl)cc21	95552182	CGLGARPXJYLEAR-OAQYLSRUSA-N	469.800	3.452	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CC1)CC31CN(Cc2cccc(F)c2)C1	95665823	WFMRPXWGVXUTEN-HSZRJFAPSA-N	463.553	3.365	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)c2ccccc2F)C[C@H]1C	95687917	DFCMSWJXCQWVKL-XVTZWQNCSA-N	485.556	3.431	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccncc1	95701087	KFVGLEKSFCKGES-KHCICDEESA-N	478.593	3.426	0	1	JGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CCOCC1)O2	95735281	BVGZNQUUZDWJPB-DYLHXGEVSA-N	497.636	3.336	0	1	JGAF	
CCCN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCc1ccccn1	95879403	UFEYHZJLSAXWGX-CTSPTHAJSA-N	484.600	3.104	0	1	JGAF	
COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1	95892092	RMESZKBIPOITKH-FBBABVLZSA-N	471.485	3.413	0	1	JGAF	
O=C(O)CNc1cccc(CN(Cc2cc3ccccc3o2)S(=O)(=O)c2cccnc2)n1	114042876	SWKVFUMUQFORII-UHFFFAOYSA-N	452.492	3.110	0	1	JGAF	
Nc1nccn2c([C@H]3CC[C@@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12	145467652	OYIGNIXJLMTTNI-RBUKOAKNSA-N	467.533	3.494	0	1	JGAF	
O=C(Cc1cn2cc(Cl)ccc2n1)Nc1cncc(C(=O)c2cn(C3COC3)c3ncncc23)c1	169707780	CWLBGYSXNUWPKI-UHFFFAOYSA-N	487.907	3.111	0	1	JGAF	
CN1CCN(c2ccc3nc(-c4ccc5ncc(I)n5c4)[nH]c3c2)CC1	587187146	DABBAWADPDRICS-UHFFFAOYSA-N	458.307	3.234	0	1	JGAF	
O=C(NC1(c2nc3c(O)nc(O)nc3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21	587237411	JDRWRSFESJKBEP-UHFFFAOYSA-N	473.489	3.309	0	1	JGAF	
COC(=O)c1ncn(-c2c(-c3ccc(F)cc3)[nH]c3ccc(S(C)(=O)=O)cc23)c1C(=O)OC	587650597	OOPSMLBYUKAESC-UHFFFAOYSA-N	471.466	3.136	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCO3)N[C@H](C)Cc2cc(Br)c(F)cc21	587837052	YZEKVNIQBZAKKA-WSVYEEACSA-N	464.287	3.227	0	1	JGAF	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)n1nc2cc1Oc1ccc(F)cc1-2	587875820	NORGZNIHGAOSKY-UHFFFAOYSA-N	457.483	3.089	0	1	JGAF	
CCOc1ccc([C@]2(CCCCCCC(=O)O)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963214782	MIAHPBZDNBXGSL-BCQCSXDESA-N	494.592	3.235	0	1	JGAF	
COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)CC[C@@H](O)C(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1	1857561977	UAHDIKFHLMWTTE-ZPOGELFWSA-N	470.562	3.452	0	1	JGAF	
O=C(CCc1ccc(-c2c[nH]c3nccc-3c2)cc1)NCCNS(=O)(=O)c1ccc(F)cc1	1857597708	FBBZYQXPSQBBCZ-UHFFFAOYSA-N	466.538	3.348	0	1	JGAF	
COc1cccc(CNS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)c1	4759448	PCPUQMOCGQIWSK-GFCCVEGCSA-N	453.358	3.234	0	3	JGAF	
COc1cccc(C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@@H]2C(=O)NCc2ccccc2Cl)c1	95567844	QAMGPIZWLIZQKC-FGZHOGPDSA-N	469.969	3.261	0	3	JGAF	
CCN1CCC[C@H]1CNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1ccc(F)cc1	6576691	CSYWLVQAURXLAK-NKKJXINNSA-N	453.558	3.353	0	1	JGAF	
CCCCn1c(=O)n(Cc2cccc(F)c2)c(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc21	13553792	IINQWRDCOFABMV-UHFFFAOYSA-N	463.513	3.423	0	1	JGAF	
COc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1OC	26483619	RRMMAIAIQQHWEX-COPCDDAFSA-N	499.608	3.237	0	1	JGAF	
O=C(Nc1ccccc1)OCC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	27887890	XOEACJRWPRVYFO-HHHXNRCGSA-N	483.480	3.308	0	1	JGAF	
CCOC(=O)CCc1c(C)nc2nc(NCc3cc(Br)ccc3OC)nn2c1O	35562371	JACRRKQEVOZKRQ-UHFFFAOYSA-N	464.320	3.017	0	1	JGAF	
CNC[C@@H](Cc1ccccc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C[C@@H](N)Cc1ccc(O)cc1	36216351	YFVWOMKVZLGFTF-IARZGTGTSA-N	490.692	3.273	0	1	JGAF	
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N(C)[C@@H](C)C(=O)N1	40393465	FUGSYOGDNZLWLI-AANPDWTMSA-N	453.668	3.392	0	1	JGAF	
C[C@@H]1CN(c2ccc(C(F)(F)F)cn2)CCN1S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C	40873820	GMIBMWRSYHIPAU-STXHMFSFSA-N	459.534	3.336	0	1	JGAF	
CN1CCC(NCc2ccc(-c3cccc(S(=O)(=O)NCCc4ccccn4)c3)cc2)CC1	45190597	CTFNUOQNBSXWSI-UHFFFAOYSA-N	464.635	3.453	0	1	JGAF	
COC(=O)CNC(=O)c1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1-c1ccccc1C	49018648	SSBRJUFGMKHSIP-LJQANCHMSA-N	474.513	3.135	0	1	JGAF	
Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc([C@@H](c3ccccn3)N3CCOCC3)ns2)n1	64527937	WGAUPXIFFBAUQN-OAQYLSRUSA-N	473.566	3.445	0	1	JGAF	
COc1cc(OC(F)(F)F)cc(-n2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)nn2)c1	66259221	DSTUVNGZRIYMLB-UHFFFAOYSA-N	453.373	3.431	0	1	JGAF	
COc1ccc2c(c1)c(C(=O)N1CCCNCC1)c(C)n2S(=O)(=O)c1ccc(OC)c(C)c1C	71331752	PNQGELHLYTXMRZ-UHFFFAOYSA-N	485.606	3.256	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)Cc2ccccc2OC)C1	82199433	CZOCQHIAVDUWGZ-XZOQPEGZSA-N	498.620	3.400	0	1	JGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCCSC)OCC	82218656	PTKNMFBICWAANP-VQTJNVASSA-N	486.571	3.308	0	1	JGAF	
CCOC(=O)[C@H]1[C@H]2C(c3ccc(O)c(C)c3)=C(c3ccc(O)c(C)c3)[C@@H]([C@H]1C(=O)OCC)S2=O	84670145	BGCRGTBCRCDRIK-XLFQLTHBSA-N	484.570	3.497	0	1	JGAF	
COc1c2c(cc3c1[C@H]1C(=O)OC[C@H]1[C@H](C(=O)N1CCCCC1)[C@@H]3c1ccc3c(c1)OCO3)OCO2	95558304	OQPZTKPWKQLCLZ-MWHIGSEQSA-N	493.512	3.183	0	1	JGAF	
C[C@H]1CN(c2nc(N3CCOCC3)c3ccc(-c4cccc(CN(C)C)c4)nc3n2)C[C@@H](C)O1	95587895	VGLRQLKDCQRSAF-KDURUIRLSA-N	462.598	3.204	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)Cc1ccncc1	95703060	CSSNCBUDKFUBFT-ZYLNGJIFSA-N	496.633	3.044	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CN(C)C)CC31CN(Cc2ccccc2Cl)C1	95795927	KPUMCRBATXHSIU-QFIPXVFZSA-N	483.012	3.021	0	1	JGAF	
COc1ccccc1NC(=O)N[C@H]1CC[C@H](CCn2cc(-c3ccccc3)nn2)O[C@H]1CO	95905097	NDVPIYMUFIVVFZ-RFWXGWTQSA-N	451.527	3.074	0	1	JGAF	
O=C1[C@@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2c[nH]ccc-2n1	101153402	PVQKNKXWVIXHCQ-KRWDZBQOSA-N	460.968	3.462	0	1	JGAF	
COc1cc(OC)cc(N(CCN2CCNCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204151491	CFSRQGNLLQKRJE-UHFFFAOYSA-N	473.581	3.091	0	1	JGAF	
CN(C)CCSc1ccc(C=c2nc(O)c(=Cc3ccccc3Br)nc2O)s1	253694974	WWVGFAAOBKVGDQ-UHFFFAOYSA-N	478.437	3.023	0	1	JGAF	
C[C@@H](N1Cc2cc(-c3cncnc3)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	473084579	RXQLCBKSOYBQOY-MCMMXHMISA-N	468.489	3.007	0	1	JGAF	
CCOC(=O)c1cc(Br)c2[nH]c(Cc3ccccc3NS(C)(=O)=O)nc2c1	586950086	PHIBYBRSAZJKFN-UHFFFAOYSA-N	452.330	3.464	0	1	JGAF	
NS(=O)(=O)c1ccc(NC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1	587658230	MHIPUXNCGGWXIW-UHFFFAOYSA-N	456.430	3.069	0	1	JGAF	
CCOC(=O)C1CC(=O)C([C@@]2(C3CC3)N[C@H](C)Cc3cc(Br)c(F)cc32)C(=O)C1	587796447	KGKHRNQHYGHZAZ-YWVXULDQSA-N	466.347	3.455	0	1	JGAF	
C[C@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](O)CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1=O	653716318	DGWDNZHZPVHEAC-WZONZLPQSA-N	495.382	3.083	0	1	JGAF	
CC(=O)N1CCN(c2ccc(F)cc2[C@@]2(C)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)CC1	962630185	HNJANXLJBUKKAK-WZONZLPQSA-N	495.473	3.255	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2cn(C)c3ccccc23)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962975046	XHJFKAPLIQEEBH-MWTRTKDXSA-N	476.863	3.085	0	1	JGAF	
CCOC(=O)[C@@]1(c2cnn(C)c2)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C	963904072	OEEPXDZTRQOADQ-HOYKHHGWSA-N	457.527	3.172	0	1	JGAF	
COc1cc(C(=O)N[C@@H](c2nc(C(=O)NC3CCOCC3)cs2)C(C)C)cc(OC)c1OC	1772644301	IOGMSVZFNATPJU-LJQANCHMSA-N	477.583	3.205	0	1	JGAF	
COCCN(C[C@H](C)O)[C@H](c1ccccn1)[C@@H](c1ccccn1)N1[C@H]2CC[C@H]1CC(OC)C2	1857573127	MYSLBZIWENVPOT-RHSJXQPDSA-N	454.615	3.230	0	1	JGAF	
C=CC(=O)Nc1cc(Nc2nccc(=NC(=O)c3ccc(OC)c(OC)c3)[nH]2)c(OC)cc1N(C)C	1857592970	UEFBBCOGJHNNJV-UHFFFAOYSA-N	492.536	3.111	0	1	JGAF	
O=C(CN1CCOCC1)Nc1nnc2c3ccccc3nc(Sc3ccc(Br)cc3)n12	1911582894	HGZYEYAYBQMTSZ-UHFFFAOYSA-N	499.394	3.462	0	1	JGAF	
Cc1ccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC(=O)N4CC[C@H](O)C4)[C@H](O)CC[C@H]3[C@@]2(C)CO)cc1	2356321623	GJKBJBINUOJSSX-NLDNKOBUSA-N	488.625	3.081	0	1	JGAF	
Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1cccc(Cl)c1	61903546	BHPAPRHDELTYIQ-GOSISDBHSA-N	475.876	3.172	0	3	JGAF	
COc1ccc(S(=O)(=O)Nc2cc(Br)cc(F)c2Cl)cc1N1CCNCC1	27655975	IVLNRRMEFFUBCR-UHFFFAOYSA-N	478.771	3.461	0	1	JGAF	
O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)nc2)C(=O)N1	28960834	VQQQRTMSDPVBAF-UHFFFAOYSA-N	486.463	3.261	0	1	JGAF	
O=C(O)Cn1ncc2ncnc(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)c21	58650139	WRGKHKVUWQKICT-UHFFFAOYSA-N	472.918	3.319	0	1	JGAF	in-vitro
O=C(NCc1ccc(OCC(F)(F)F)nc1)[C@H]1c2ccccc2C(=O)N1CCc1ccccn1	68196512	UQCPFMDHAKQEAO-OAQYLSRUSA-N	470.451	3.474	0	1	JGAF	
CS(=O)(=O)n1c(CN2C(=O)[C@@]3(NC(=O)c4ccccc4N3)c3ccccc32)cc2ccccc21	95591473	SVWNGBPJJYVVRL-VWLOTQADSA-N	472.526	3.004	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95680763	KKAXHYMOJUFQJE-OJLQRUNKSA-N	485.556	3.431	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1ccncc1)[C@@H](C)CO2	95687304	GWCWPZHEBBSOFV-IEGUWTFLSA-N	482.581	3.077	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN[C@@H](C)CO3)c1	95693402	OOHQDHOXZWVAAU-DGGJZMOXSA-N	455.555	3.041	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95710085	JFHVJEMAJAKKSY-HOIFWPIMSA-N	478.586	3.130	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@H]1O2)NC1CCCC1	95902114	GFIPGJIGSRXJBU-YWWGLXIYSA-N	457.571	3.148	0	1	JGAF	
COc1cc2ncnc(-n3nc(Nc4ccc(O[C@@H]5CCCN(C)C5)cc4)nc3N)c2cc1OC	140330119	PCYJKTXTSLEFDF-QGZVFWFLSA-N	476.541	3.027	0	1	JGAF	
CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cc(-c5ccncc5)n[nH]4)c3)sc2C1	167958932	ZUSAJKCKISGOAH-UHFFFAOYSA-N	473.562	3.098	0	1	JGAF	
CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(NS(C)(=O)=O)cn2)c(F)c1	224775439	LCLCQRXUCQJWHE-UHFFFAOYSA-N	478.571	3.398	0	1	JGAF	
Cc1cccc(CS(=O)(=O)Nc2ccc3[nH]nc(-c4cccc(S(N)(=O)=O)c4)c3c2)c1	299832186	SMTXJKVNUJBGQP-UHFFFAOYSA-N	456.549	3.128	0	1	JGAF	
COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NC[C@@H](C)O)cc1OC	299873964	AQESADXKHBFEER-MDYRTPRTSA-N	483.005	3.034	0	1	JGAF	
COc1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2n1	586942395	FGSFQDVWHUAKKI-UHFFFAOYSA-N	490.177	3.013	0	1	JGAF	
O=S(=O)(c1ccc2nc(-c3cc4cnccc4nc3C(F)(F)F)[nH]c2c1)N1CCOCC1	587116001	JANPHNFDXOWUHD-UHFFFAOYSA-N	463.441	3.213	0	1	JGAF	
COc1cc2c3c(c1)O[C@]1(C=C(C(=O)O)Oc4c1c(OC)c1ccoc1c4OC)[C@@H](C2)C3=O	587456946	YPJXUBANEGKJTO-RKNYENMMSA-N	450.399	3.462	0	1	JGAF	
Cc1[nH]c2ccccc2c1[C@]1(C(=O)N2CCOCC2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962731287	RISHYVRMQZQWPO-GBXCKJPGSA-N	471.479	3.224	0	1	JGAF	
CN(CC(=O)O)c1ccc(C(F)(F)F)cc1[C@@H]1N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963238795	WKHRLGGMVKUMDK-RXVVDRJESA-N	459.424	3.463	0	1	JGAF	
Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(NS(C)(=O)=O)ccc2n1C/C(F)=C/CN	1857559880	FHUDTBDZOLHKBL-YVLHZVERSA-N	494.614	3.051	0	1	JGAF	
Cc1cc(C)n(CCNCCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)n1	1857611789	GCUAUVFGPNXBEG-UHFFFAOYSA-N	481.651	3.497	0	1	JGAF	
COc1ccc(CCNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)cc1OC	768493	XCRJFIHJQPNGLB-FCHUYYIVSA-N	478.545	3.456	0	1	JGAF	
O=C(O)CC[C@@H](NC(=O)c1ccc(Nc2cnc3ccc(C(F)(F)F)cc3n2)cc1)C(=O)O	1650385	JEHXUBMCFSZBMA-OAHLLOKOSA-N	462.384	3.440	0	1	JGAF	
CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN2CCCC2=O)c1	4044173	QGSHYLBTHKXYEC-AHWVRZQESA-N	478.593	3.372	0	1	JGAF	
NCCCOCCCCOCCCNC(=O)[C@H](Cc1cccc(O)c1)NC(=O)CC1CCCCC1	13835268	ZXLAKBHOHFJPCN-VWLOTQADSA-N	491.673	3.058	0	1	JGAF	
CN1CCN(c2cccc(Nc3ncc4ccn(-c5cccc(S(C)(=O)=O)c5)c4n3)c2)CC1	14954892	VIJVPBNATKYZIF-UHFFFAOYSA-N	462.579	3.319	0	1	JGAF	
CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCN4CCOCC4)CC(=O)N32)cc1	16042926	NZXMRRAMKAHFAM-LEAFIULHSA-N	486.616	3.308	0	1	JGAF	biogenic
O=C(O)CC[C@@H](NC(=O)c1cnc2ccccc2c1)C(=O)NN1CCC2(CCCCC2)CC1	27203117	LUVMNBBLMSRSRW-OAQYLSRUSA-N	452.555	3.276	0	1	JGAF	
CC[C@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccccc3F)c(=O)[nH]c2c1	28640735	KWVRKYSJZPSGNE-FQEVSTJZSA-N	466.557	3.262	0	1	JGAF	
Cc1cnc(C)n1CC(=O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1	28711460	SLBLVSSPDCNCSA-IBGZPJMESA-N	475.484	3.201	0	1	JGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@@H]3CCC[C@H](N4CCOC4=O)C3)cc2)cc1	34801737	HVGJVSYGPSRPHL-XQBPLPMBSA-N	488.562	3.105	0	1	JGAF	
COc1ccc(CC(Cc2ccc(NS(=O)(=O)O)cc2)(c2nc(C)no2)c2nc(C)no2)cc1	36179153	JMYIVXVREZIAFQ-UHFFFAOYSA-N	485.522	3.064	0	1	JGAF	
O=C(NC1CCN([C@H]2CCc3cc4oc(=O)[nH]c4cc32)CC1)c1cc(=O)c2ccc(F)cc2o1	36351761	ZZUJEMNDSKZYLV-IBGZPJMESA-N	463.465	3.248	0	1	JGAF	
COc1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)[C@H](c2ccccc2)CN3)cc1	82209034	RGHLBWYHLDEYES-QFIPXVFZSA-N	455.518	3.089	0	1	JGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C	82236890	JTEXBXPQZXPPJG-FCHUYYIVSA-N	493.048	3.156	0	1	JGAF	
C/C=C(\CCO)C(=O)OC(C)(C)[C@]1(Cc2ccnc(N)c2)Cc2cc3ccc(=O)oc3cc2O1	85594681	FXXXILWHRJTRFZ-KABJVABESA-N	464.518	3.337	0	1	JGAF	biogenic,in-vitro
COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)NC[C@H](C)[C@H](OC)CN(C)C3=O)c1	95794178	SWRDXXXACXRYEW-YGKZAACZSA-N	455.555	3.041	0	1	JGAF	
COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1	95847442	RMUSSKPHVHOYNI-PNLZDCPESA-N	470.570	3.121	0	1	JGAF	
CN1c2ccc(Br)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2F)[C@H]1CO	95878214	UXAQNDWJUKQTIH-OMWUSAIZSA-N	455.349	3.151	0	1	JGAF	
CCC(=O)N1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N[C@@H](C)c1ccccc1	95880470	BWKMJYKQFNAEFK-RIXQJCKSSA-N	475.589	3.193	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]1CO2	95889010	DTVQAHBPPDFSER-XKCSPQBFSA-N	498.555	3.054	0	1	JGAF	
O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CC3CC3)[C@@H]4C7)[C@H]25)N1c1ccccc1	169341285	MWNDHOWKMXFYLQ-HRPGWMCCSA-N	486.568	3.328	0	1	JGAF	
CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](C)[C@H](O)[C@@H](C)C/C=C\[C@H]3[C@@H]1O	169366096	JQLNBKBPJIXYBO-UMFFXJLJSA-N	465.590	3.102	0	1	JGAF	
COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C[C@@H](O)CO)c4)nc3c2)c1	204172194	FDEHCJCKFIQBIS-OAQYLSRUSA-N	475.549	3.412	0	1	JGAF	
COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(C(F)(F)c3ccccc3)cc21	219007562	FVANSFICGSEICP-IEBWSBKVSA-N	458.553	3.155	0	1	JGAF	
CN(C)CCN(C)C(=O)c1cc2cc(Nc3nccc(-c4cn(C)cn4)n3)cc(Cl)c2[nH]1	222324597	HBWOIGNJCKVAOI-UHFFFAOYSA-N	452.950	3.389	0	1	JGAF	
COC(=O)C1(C(=O)OC)CCCC2=C1[C@H](OC(C)=O)C[C@@H](C)[C@]21C[C@@H](c2ccoc2)OC1=O	238735633	HNKVZWMTWXMQLZ-OZZDUZMZSA-N	460.479	3.038	0	1	JGAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCC(=O)N2CCC(O)CC2)cc1	587583831	VGMLMILYOXVNRD-RPLLCQBOSA-N	475.497	3.457	0	1	JGAF	
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@]3(F)CN(c4nc5ccccc5o4)C[C@@]3(F)C2)c1	1772578420	NINDNNCRDYFQQU-ZRZAMGCNSA-N	450.449	3.110	0	1	JGAF	
CCCS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1	1857774336	DJCPXVXJJPWTDL-UHFFFAOYSA-N	490.029	3.471	0	1	JGAF	
O=C(O)CN1C(=O)[C@]2(CC(=O)N(Cc3cc(Cl)cc(Cl)c3)C2=O)c2cc(Cl)ccc21	14976705	VOCJBWXZCOYCSS-FQEVSTJZSA-N	467.692	3.275	0	1	JGAF	
NCCC(=O)N(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)CC1CC1	22930588	FCVSDODCADLIIN-UHFFFAOYSA-N	487.092	3.285	0	1	JGAF	
CC(C)C[C@H](N[C@H](Cc1ccccc1)N[P@](=O)(O)CNC(=O)CCc1ccccc1)C(=O)O	28227963	HEJFJGLJQMIOHR-VXKWHMMOSA-N	475.526	3.126	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@@H](CCCC3)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1	28771492	LTHUIJKIRBJVAY-VVIORFSUSA-N	458.006	3.010	0	1	JGAF	
O=C(CN1CC[C@H](NC(=O)c2ccccc2)C1)N[C@@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1	29397157	MPEMKOPWGHCHBU-WYMJOSIYSA-N	486.591	3.482	0	1	JGAF	
O=C([C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1c(F)cccc1F)N1CCOCC1	52596185	VYFMRXLIQCBEPS-VFNWGFHPSA-N	458.534	3.435	0	1	JGAF	
O=C(NCCc1ccccc1)Nc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1	66111688	CMOUJJXISYBJJA-VWLOTQADSA-N	486.572	3.464	0	1	JGAF	
COc1cc2nc(N3CCN(C4CCCCC4)CC3)nc(NCCCN3CCOCC3)c2cc1OC	82125595	FVDGEFUNWIUVGT-UHFFFAOYSA-N	498.672	3.236	0	1	JGAF	
CC(=O)Nc1ccc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)cc1	95572908	LLNXXQVRQUGWJV-GAJHUEQPSA-N	460.575	3.204	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)C3CC3)cc2C1=O	95860808	NTEVSKAXALQJHX-NXMSCROESA-N	494.592	3.419	0	1	JGAF	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)[C@H]2CCCC[C@H]2C1=O	95872180	QHMKMDHYRMSXBC-LILSUDLASA-N	452.551	3.179	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccncc2)[C@H](CO)N3C)c1	95878199	OLUMYEVVXNOVFT-HRNNMHKYSA-N	470.573	3.465	0	1	JGAF	
O=C(Cc1ccccn1)N1CCC2(CC1)CN(C(=O)Nc1ccc(OC(F)(F)F)cc1)CCO2	103230983	FPFLNFOQNVKAFN-UHFFFAOYSA-N	478.471	3.448	0	1	JGAF	
COc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCCC2)n1	115983944	SVSZIXFDZFDSAL-AEFFLSMTSA-N	489.584	3.264	0	1	JGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H]5CC[C@H](CC4=O)N5)cn3)nc2n1-c1ccccc1	118587185	WXCGPYFNDWQWHG-MOPGFXCFSA-N	496.575	3.118	0	1	JGAF	
C[C@H](CO)Nc1ncc2ccc(C(=O)N[C@H](c3ccc(Cl)c(F)c3)c3cnn(C)c3)cc2n1	212341496	KJYWWRQXFYFUCA-LRTDBIEQSA-N	468.920	3.468	0	1	JGAF	
COc1ncc(-c2cc(C(N)=O)nc3cc(CN4CCO[C@@H](C(F)(F)F)C4)ccc23)s1	221600130	YGIJLTFYPYQDCB-QGZVFWFLSA-N	452.458	3.229	0	1	JGAF	
COC(=O)[C@]1(c2ccc(OC)cc2)N[C@H](c2ccccc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21	263612847	YPDMOUDXMDKCDH-FLSMRUOLSA-N	486.524	3.222	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C(F)(F)F)cnc3[nH]2)C(C)C)cc1	586933680	WBGFRBWRRJZJKY-KRWDZBQOSA-N	469.489	3.288	0	1	JGAF	
COC(=O)C1=NN(c2ccc(OC)cc2)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587590871	ZROWWMWRGJFEHA-RLWLMLJZSA-N	488.452	3.067	0	1	JGAF	
C[C@@H]1CCCN(c2ncc(Cl)c(=Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)[nH]2)C1	1857558119	JJRNMFKHVQJGBN-OAHLLOKOSA-N	458.994	3.346	0	1	JGAF	
COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1NS(=O)(=O)C(F)(F)F	1857588802	MHXXIJPFOLJGFH-WMZJFQQLSA-N	475.264	3.385	0	1	JGAF	
CC=C(C)C[C@H](C)C[C@H](C)[C@H](O)[C@H](OC(=O)C=CC(C)=C[C@@H](CO)CCO)[C@H](CC(=O)OC)OC	2356592656	FHMRIBXCMJDJPL-RPEAPLKRSA-N	498.657	3.349	0	1	JGAF	
C[C@H](C=C[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CCO	2356680982	AKZQHZDCJDFVJI-PQPFBNLASA-N	450.660	3.129	0	1	JGAF	
CC(C)[C@H](C(=O)N[C@H](C(=O)O)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O	2356711486	AGEVFDPCVCSAAH-FYQCMVGJSA-N	488.544	3.170	0	1	JGAF	
Fc1ccc(Cn2nnnc2CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1	1380640	OCWKIEOYSWZDLH-UHFFFAOYSA-N	460.439	3.461	0	3	JGAF	
COc1cc(C(=O)N2Cc3ccc(Br)cc3-n3nncc3C2)cc(OC)c1OC	72139346	MHRGCRYIXHCPDC-UHFFFAOYSA-N	459.300	3.212	0	3	JGAF	
COc1ccc(-c2noc(-c3cc(Br)ccc3F)c2C(=O)NC[C@H](O)CO)cc1	774420	IAWDJFCEZPJRFZ-ZDUSSCGKSA-N	465.275	3.002	0	1	JGAF	
C[C@H]1C[C@H](C)CN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C[C@H](C)N4C(=O)C3CC3)CC2)C1	9429388	CKCOCCHAQADNCG-FHWLQOOXSA-N	487.666	3.279	0	1	JGAF	
Cc1ccc([C@H](CC(=O)O)NC(=O)CCNC(=O)c2ccc(NC(=O)NCc3ccccc3)o2)cc1	13441594	FZLYJKWRWARWNK-FQEVSTJZSA-N	492.532	3.362	0	1	JGAF	
CC(=O)c1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@H](O)[C@H]43)CC2)cc1	16043020	KSGJBVQUBIUZTG-LOFNSFFJSA-N	452.595	3.296	0	1	JGAF	biogenic
O[C@H](CN1CCN(C2c3ccccc3-c3ccccc32)CC1)Cn1cnc2c(-n3cccc3)ncnc21	26576441	YQIXIIDYRMCPGW-OAQYLSRUSA-N	491.599	3.366	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(C)c(C)c4)n3)nc2n(CCC)c1=O	29060748	RDNMTICICNRNCM-UHFFFAOYSA-N	477.569	3.134	0	1	JGAF	
CCC[C@H](O)[C@H](CNCC1CCCCC1)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1	35880060	NVSUNJAFPMYRFB-PMACEKPBSA-N	457.537	3.251	0	1	JGAF	
CN(C)CCCNC(=O)c1ccc2c(c1)C[C@@H](c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2	49052915	AKTJYVOKJFGMFU-LJQANCHMSA-N	471.565	3.002	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H]3CCN(Cc4ccccc4)C3)cc2)cc1	66148933	JXNYAJVYDQKBRV-DEOSSOPVSA-N	463.603	3.478	0	1	JGAF	
O=C(NC[C@H](O)c1ccccc1)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1	82196837	PIHUEDWFPDKJOA-HJOGWXRNSA-N	462.546	3.362	0	1	JGAF	
O=CN1CCCCN(C(=O)/C=C\c2ccccc2)CCCNC(=O)C[C@@H](c2ccccc2)NCCC1	85810638	OCTHTGRJHFAFKN-VJHGBBPISA-N	490.648	3.398	0	1	JGAF	
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2cccc3c2[C@@H]1CNC3	95580803	MEYSIIARMBKDPD-DEOSSOPVSA-N	454.505	3.496	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CC3)CC[C@H]21	95869093	OGKAQNPJNGQEKV-FJIJXJHWSA-N	495.551	3.375	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(Cl)c2)O1)NCc1cccc(F)c1	95885152	NKUSKURMHWVQDD-QPXUXIHVSA-N	476.976	3.295	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]21	95887952	NQQWYEVBBHLDPR-JZWVFAODSA-N	497.617	3.226	0	1	JGAF	
O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN(C(=O)[C@@H]2CCCO2)CC1	144176811	FXNJICGUYLIULF-DEOSSOPVSA-N	497.559	3.227	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2C[C@H](O)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21	148255228	WNBXMRWWKQPEIH-ACJLOTCBSA-N	491.426	3.073	0	1	JGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2SCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	169334781	URXQHSAYAAUXTD-NEHCWNBQSA-N	485.572	3.033	0	1	JGAF	
COCC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c2cnc(N)nc21	169708053	RVZBAMNFDYOGNX-UHFFFAOYSA-N	493.955	3.251	0	1	JGAF	
CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N[C@H]2CCCCNC2=O)cc1	299877197	GVRQNRIJASSYRI-FJIJXJHWSA-N	465.550	3.361	0	1	JGAF	
CC(C)C[C@@H]1C(=O)N([C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)C(=O)[C@H]1c1ccc(O)cc1	473198595	QVECQGYCNHIOSP-XQUALCHDSA-N	492.572	3.194	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cc(F)cnc4[nH]3)cccc12	586944032	NDBGVLGJGJAGDY-SFHVURJKSA-N	470.574	3.465	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)N(c3ccc(F)cc3)N=C2C(=O)O)N1	587733247	NTPHJAMKTCTMFG-FVINQWEUSA-N	464.266	3.334	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(S(=O)(=O)NCCC(=O)O)c2)N1	587840468	LJYNAYSPWORGLY-ODXCJYRJSA-N	485.375	3.139	0	1	JGAF	
C[C@@H](NS(=O)(=O)c1ccc([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1)C(=O)O	962961402	RTKRADCYAIZFRG-JLTOFOAXSA-N	498.523	3.198	0	1	JGAF	
Cc1cc([C@]2(c3ccc(Cl)cc3Cl)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)ccn1	963215701	MVMGDUTYOYNNIL-SKPFHBQLSA-N	482.371	3.470	0	1	JGAF	
O=C(NCC1CS(=O)(=O)C1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1	1772586789	FXJCFLCZVHQPPJ-UHFFFAOYSA-N	451.426	3.215	0	1	JGAF	
CCOC(=O)C1=C2CNCCN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br	1857630215	IFSHKKXVMIXRNS-INIZCTEOSA-N	465.348	3.269	0	1	JGAF	
CC(C)NC(=O)C[C@@H]1c2[nH]c(=Nc3cccnc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C	2356309735	JARVZISYARUPPQ-JVBRECKFSA-N	458.628	3.034	0	1	JGAF	
CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@H]1CCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O	2356633308	UCQAWKBVOLUUHM-FYQPLNBISA-N	453.576	3.464	0	1	JGAF	
CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@H](NC(=O)c4ccc5c(c4)OCO5)CO[C@@H]23)cc1	2356819816	FFLDLRIAXGZRAP-CIQXWFTPSA-N	454.479	3.052	0	1	JGAF	
C[C@]1(C(=O)NS(=O)(=O)c2ccc3c(c2)CCO3)CCN1C(=O)CCc1ccc(Cl)cc1Cl	61903263	NJJSNFCKIQJTIW-JOCHJYFZSA-N	497.400	3.357	0	3	JGAF	
C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Br)cc2)CCN1C(=O)C/C=C/c1ccccc1	61906573	YLYWXLGHDZXLQP-FERLCFGISA-N	477.380	3.349	0	3	JGAF	
CS(=O)(=O)N[C@@H]1C[C@@H]2O[C@@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2ccccc2F)cc1	95793538	ZKRNUINNIQJCNB-KCDSLRJUSA-N	463.571	3.041	0	3	JGAF	
COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NC[C@@H](C)O)cc1OC	786172	AQESADXKHBFEER-SYNHAJSKSA-N	483.005	3.034	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCCN1CCOCC1	4296760	KKBHPIYALLROIU-GGAORHGYSA-N	475.948	3.418	0	1	JGAF	
CC1CCN(S(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCc5ccccc54)c(=O)c3c2)CC1	6296555	ISJPTBPYXGMHRD-UHFFFAOYSA-N	451.548	3.152	0	1	JGAF	
CN(C(=O)c1ccc2c(c1)CN(CCc1ccccc1)C(=O)[C@@H](CC(=O)O)N2)c1ccc(C(=N)N)cc1	13760499	IWCHQFARBPQTAE-XMMPIXPASA-N	499.571	3.087	0	1	JGAF	
CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)C)CC2)c(F)c1	40973789	PJVGTUPTMUICKQ-UHFFFAOYSA-N	462.543	3.181	0	1	JGAF	
Cn1cc(C2=C(c3cn(CCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2ncccc21	43077198	XXXXOJPDIPZSRD-UHFFFAOYSA-N	450.502	3.382	0	1	JGAF	
CCN(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccccc2)cc1)Cc1ccccc1	66123073	ZMPAGEVFPRWLLT-UHFFFAOYSA-N	451.592	3.417	0	1	JGAF	
CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)cc2C[C@H]1C	66139187	AMRURXXIOGUNSH-QGZVFWFLSA-N	455.580	3.088	0	1	JGAF	
CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN(C=O)[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21	82157797	TZOLUHQWLXJGBH-XMSQKQJNSA-N	488.527	3.138	0	1	JGAF	
CC(C)(C)OC(=O)N1O[C@@H]2CC[C@H]1C21CCN(c2ccc(N3C[C@H](CN)OC3=O)cc2F)CC1	84668481	PPLIFGHJAYECJA-FFZOFVMBSA-N	476.549	3.410	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccncc1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95687066	XFKLJGWRKGIZHI-JXQFQVJHSA-N	468.598	3.436	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1nccs1)CC31CN(C(=O)CC2CC2)C1	95868804	QPHOOILMIBTHSE-HXUWFJFHSA-N	466.607	3.073	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@H]21	95892244	QPPZTCSJKCDANZ-ILZDJORESA-N	497.514	3.265	0	1	JGAF	
CC(C)(C(=O)NC1[C@H]2CC3C[C@H]1CC(C(=O)O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	100066613	RVIKUVQZTJUNNT-ZYYCTCNBSA-N	494.558	3.397	0	1	JGAF	
COCc1c(-c2nc(-c3cccc(C(=O)NCCC(=O)O)c3)no2)cnn1C1CCCCC1	114611912	OFPHPSADSAVWNW-UHFFFAOYSA-N	453.499	3.456	0	1	JGAF	
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C=C[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1	169358904	BAGRNOLJNGNKJI-MVPXGEJYSA-N	451.998	3.461	0	1	JGAF	
O=C([C@@H]1CCCO1)N1CCN([C@@H](CN2CCC(N3CCCCC3)CC2)c2ccccc2)CC1	198333610	XKNLTAOPAMOFSE-UIOOFZCWSA-N	454.659	3.001	0	1	JGAF	
COC1=COC(CSc2nnnn2-c2ccccc2)=C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587453828	UJPZBBWVUYXCMY-KOSHJBKYSA-N	476.514	3.351	0	1	JGAF	
COC(=O)[C@H]1C[C@]2(CN1S(=O)(=O)c1cccs1)c1ccsc1CCN2Cc1ccco1	962713895	XDNUWJQHTWDYKY-UTKZUKDTSA-N	478.617	3.292	0	1	JGAF	
CCN1CC[C@]2(CC1=O)c1[nH]c3ccccc3c1C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C	963070504	UZWKTAQITHIGRF-MHPIHPPYSA-N	471.554	3.003	0	1	JGAF	
COC(=O)N1CCC[C@@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)C1	1772573113	SCSMELBGNCRFLF-XMSQKQJNSA-N	493.539	3.274	0	1	JGAF	
O=C(NCc1ccccc1)NC[C@@H]1O[C@@H](Cc2cc(COc3ccccc3)on2)CC[C@H]1O	2356299724	NNQPMVBGZNGFTN-JRFVFWCSSA-N	451.523	3.204	0	1	JGAF	
CCC(C=CC(N)=O)=CCC[C@](C)(O)C[C@H](C)[C@@H]1C[C@H](O)[C@H](C)[C@]2(C[C@H](O)[C@H](C)[C@@H](C)O2)O1	2356787792	BRDKYDDCHQOQKS-ZMKGVYAUSA-N	467.647	3.210	0	1	JGAF	
Cc1cc(C(=O)Nc2ccc(C3=NCCN3)cc2)ccc1C(=O)Nc1ccc(C2=NCCN2)cc1	1694928	GHWUAPRTUKXEPM-UHFFFAOYSA-N	466.545	3.199	0	1	JGAF	
CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	4044491	KGFFMXSFBIXSDB-DMVUFUILSA-N	499.608	3.393	0	1	JGAF	
COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN2CCCC2)c(OC)c1OC	4048924	DYCAGABZVJABJR-JTHBVZDNSA-N	467.566	3.406	0	1	JGAF	
Cc1c(NCCN(C)C)cc(Cl)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1	13987191	GPNUVUGMFDKAJH-UHFFFAOYSA-N	493.841	3.377	0	1	JGAF	
CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCNCCCCCCN	35033601	LNPJWMHCWBPOGB-DEOSSOPVSA-N	462.679	3.395	0	1	JGAF	
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2CCN(CCCCO[N+](=O)[O-])CC2)cc1	45374105	JKFKIPYHBONANC-UHFFFAOYSA-N	490.504	3.463	0	1	JGAF	
CC[C@@H]1Oc2ccc(C)cc2N(CC(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)C1=O	58094911	IGMNEYCJMCEJJX-QFIPXVFZSA-N	471.001	3.091	0	1	JGAF	
CN1CCN(CCCNC(=O)[C@@H]2CCCN(C(=O)c3coc(-c4ccc5ccccc5c4)n3)C2)CC1	82081462	AARVZDFKJVSESF-XMMPIXPASA-N	489.620	3.101	0	1	JGAF	
NCCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1	82084641	JXMFSWWCUDPHEH-LJQANCHMSA-N	456.593	3.420	0	1	JGAF	
COc1ccc(CCNc2nc(N3CCC[C@H](C(N)=O)C3)nc3cc(OC)c(OC)cc23)cc1	82131386	FSVCVEISWAROMW-KRWDZBQOSA-N	465.554	3.012	0	1	JGAF	
Cc1cn2c(-c3cnn(CC(=O)O)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1	84616453	DJFNYPSOLRNWIN-UHFFFAOYSA-N	452.544	3.172	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)NC[C@H](C)[C@@H](OC)CN(C)C3=O)cc1	95668597	WEWHHSRLSBIWPH-QQMNAOGKSA-N	455.555	3.041	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCc1ccccc1)C[C@H](C)[C@H](OC)CN(C)C2=O	95687198	LFNIRAIRWDCZQU-ISJBWFOZSA-N	497.636	3.320	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C	95692690	WQZORWGHLUMPIH-OSWQYVSFSA-N	487.641	3.268	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C3=CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95702578	AONCZUODVALRMV-NPPFBWRTSA-N	458.603	3.309	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1	95901826	ZFEMWODPVTXMHX-WFHOOFKDSA-N	487.556	3.077	0	1	JGAF	
CCCc1cn(CC[C@@H]2CC[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@H](CO)O2)nn1	95906952	SSPNQURAWOTIHG-CAOCKLPOSA-N	484.622	3.175	0	1	JGAF	
COCCOc1nc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1	96270969	FYBAJWBERSHHTP-GFCCVEGCSA-N	493.479	3.056	0	1	JGAF	
O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1cc2ccncc2s1	96282762	APTDPAFYVXBXED-UHFFFAOYSA-N	494.598	3.291	0	1	JGAF	
COc1cc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccccc2)cc(OC)c1OC	100433526	GBPZEGDRVCGMTG-SFTDATJTSA-N	467.566	3.466	0	1	JGAF	
CO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@@H]1C	102568914	WBLGUPWFEQAHGH-KLJUFYNXSA-N	487.593	3.009	0	1	JGAF	
CCCCNc1ncc(-c2ccc(C(=O)NC3CCN(C)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1	103242243	WZSUDZDKYJWJPS-TYKWCNGQSA-N	481.645	3.290	0	1	JGAF	
O=S(=O)(NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ncn[nH]1	114981913	LZVMIXLKUFZXIB-OAQYLSRUSA-N	488.013	3.124	0	1	JGAF	
CN[C@@H]1CCc2ccc(OCCNS(=O)(=O)c3cn(C)cn3)cc2[C@@H]1Cc1ccccc1Cl	143249726	IZQIHHSTTNUPGR-JTHBVZDNSA-N	489.041	3.291	0	1	JGAF	
Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(O[C@H]4COCC[C@@H]4O)ccc3F)nnc12	145786233	JBYJYVLGBGPXJL-HOTGVXAUSA-N	463.391	3.334	0	1	JGAF	
CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	169692940	XGZZHZMWIXFATA-BMDLULHJSA-N	476.573	3.090	0	1	JGAF	
COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=C[C@H]4CN(CC(=O)N5CC(O)C5)C[C@@H]4C3)cc12	226115857	XJAQHVGZOWIIMV-HOTGVXAUSA-N	480.515	3.055	0	1	JGAF	
CN1CCC[C@@H]1COC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1	299878097	IJLNDAXYWGJJHI-QUCCMNQESA-N	469.563	3.356	0	1	JGAF	
Cc1cc(Br)c2nc(-c3nn(CC(=O)O)cc3I)[nH]c2c1	587185325	IYKBNOBVPHGIBB-UHFFFAOYSA-N	461.057	3.187	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(S(=O)(=O)N2CCCC2)cn1	587870135	XDEJABKCKSWLLB-UHFFFAOYSA-N	453.446	3.141	0	1	JGAF	
Cc1cc(-c2nnn(C[C@H]3CC[C@H](CO)CC3)n2)cc(C(=O)NCc2ccc(F)c(C)c2)n1	653688511	FTUPXOMTPZXLGB-IYARVYRRSA-N	452.534	3.220	0	1	JGAF	
Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(F)cc4F)[C@@H]3C2)nnc1-c1cnccn1	653719577	OMXJWXICMCUBRZ-MGPUTAFESA-N	457.554	3.243	0	1	JGAF	
COC(=O)[C@@H]1C[C@]2(CN1S(=O)(=O)c1cccs1)c1ccsc1CCN2Cc1ccco1	962713898	XDNUWJQHTWDYKY-UWJYYQICSA-N	478.617	3.292	0	1	JGAF	
CCOC(=O)c1cc([C@@]2(C)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)n[nH]1	963420581	XFWOBMBIHIGCAU-FNZWTVRRSA-N	472.501	3.483	0	1	JGAF	
Cc1cc2c(cc1O)[C@@]1(N[C@H](C(=O)O)C2)C(=O)Nc2c(Br)ccc(Br)c21	963494225	YPGWNEKEZPZAOI-SGTLLEGYSA-N	482.128	3.020	0	1	JGAF	
C[C@H]1CN(Cc2ccccc2)C[C@]12c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1	963731792	PJAHEPYILYMYQW-HBTGWDQYSA-N	499.611	3.147	0	1	JGAF	
COc1cc(N(Cc2cc(F)cc3c2OCOC3)CC2CC2)cnc1C(=O)[C@@H]1C[C@H]1C(=O)O	1772588925	REIBWCCORWBRBI-RTBURBONSA-N	456.470	3.416	0	1	JGAF	
O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)Cc1ccccc1)C2	1857561988	XGDIGSNHWYYHEI-DEOSSOPVSA-N	489.641	3.025	0	1	JGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(S(C)(=O)=O)[C@@H](C)C4)cc3n2)cc1Cl	1857587321	REQIXSJGDAMSRE-AWEZNQCLSA-N	464.975	3.142	0	1	JGAF	
CCOc1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cn2c1=O	1857654780	LMMFVJGBYZLDDQ-UHFFFAOYSA-N	488.472	3.243	0	1	JGAF	
O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1CC=CCCOc2ccccc2-n2cnc1n2	1857743476	HAHCZGVDNSYKIO-DLJQHQSKSA-N	488.939	3.496	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1CC[C@@H]2[C@H](OC(=O)C=C(C)C)[C@]3(OC)OC(=O)C(C)=C3[C@H](O)[C@@]2(C)[C@H]1C	2356489934	PRVPRVWGQQSUNW-CDQAUYPKSA-N	476.566	3.385	0	1	JGAF	
CO[C@@H]1C[C@]2(CC[C@]3(O2)[C@](C)(OC(C)=O)C(=O)C[C@@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@@]23C)CO1	2356531747	LKSFITIHGZYUMQ-BTSJMIJWSA-N	466.571	3.336	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@@]2(O)CC3=C4CC(=O)O[C@H](c5ccco5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O	2356699899	NEWCLZIYOMDVPL-ZPZANVEJSA-N	486.561	3.271	0	1	JGAF	
COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@H]2NS(=O)(=O)c1ccc(C)cc1	2356829391	IXZNJCCLKOYAMI-JQOLTRQRSA-N	480.671	3.152	0	1	JGAF	
CN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@H](NC(=O)Nc4cccc5ccccc45)CO[C@@H]32)cc1	2356851449	QHPJKWSDKLREMD-MOUTVQLLSA-N	485.548	3.088	0	1	JGAF	
CC1CCN(c2c(NCc3ccc(C(=O)N4CCN(C5CCCCC5)CC4)cc3)c(=O)c2=O)CC1	20760839	TVCYUDHPAXBYKG-UHFFFAOYSA-N	478.637	3.222	0	3	JGAF	
CCOC(=O)N1CCC(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)Nc3ccc(C(C)C)cc3)[C@H]4C2=O)CC1	250476825	QSOIAUVXBABMLN-FYBXHKAZSA-N	467.566	3.151	0	3	JGAF	
CN1CCC(N(C)C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)c3ccccc32)CC1	3816876	PREJIFMOMIPRCX-HXUWFJFHSA-N	497.539	3.430	0	1	JGAF	
C[C@H]1CCCN(C(=O)C(C)(C)c2ccc3c(c2)nc(Cc2ccc(C(=N)N)cc2)c(=O)n3C)C1	13535258	XKFOQXQRMWVYJC-KRWDZBQOSA-N	459.594	3.344	0	1	JGAF	
O=C(O)CC[C@H](NC(=O)c1cccc(Br)c1)C(=O)NN1CCC2(CCCC2)CC1	27214271	BJIUFUQTJYXZAR-KRWDZBQOSA-N	466.376	3.100	0	1	JGAF	
COc1cccc(C(=O)CN2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)c1	27432979	MAQRTXSWHKCQQN-XZOQPEGZSA-N	466.578	3.412	0	1	JGAF	
COc1cccc(CNc2nc(N3CCN(c4ncccn4)CC3)nc3cc(OC)c(OC)cc23)c1	82136461	AJZVUFKZHHYWCW-UHFFFAOYSA-N	487.564	3.384	0	1	JGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@@H](C)CC	82236733	DKEWCFUNFQHJQT-XJABCFGWSA-N	493.048	3.156	0	1	JGAF	
COc1cc2c(c3c1OCO3)-c1c(cc(OC)c3c1OCO3)C(=O)N(CCN1CCCCC1)C2	84758419	KQFDOFZVJPMZBW-UHFFFAOYSA-N	468.506	3.270	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccccn1	95699717	LPJRRKTZANPNQV-KHCICDEESA-N	478.593	3.426	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95726822	JHXVNTAKRXRJDO-DNVFCKCGSA-N	493.670	3.462	0	1	JGAF	
Cc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)O)O[C@@H]2CO3)c1	95888512	YPRRDRZXIQTUHO-SLYNCCJLSA-N	453.495	3.494	0	1	JGAF	
O=C(Nc1ccc(N2CCOCC2=O)cc1)[C@@H]1[C@@H]2CC[C@H](C2)N1C(=O)Cc1ccc(Cl)cc1	101511148	HTBIHYLFGRJWSM-JKHABCDFSA-N	467.953	3.264	0	1	JGAF	
Cn1cncc1[C@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(N)=O)CC2)c2ccc(Cl)cc21	103263832	HQRMLYBYQCBWRT-UKILVPOCSA-N	478.984	3.016	0	1	JGAF	
CCC(CC)Oc1cc(C)c2nn(CC(=O)c3cc(OCCO)cc(C(C)(C)C)c3)c(=N)n2n1	115497646	OJIBNOKKDQMXKI-UHFFFAOYSA-N	469.586	3.438	0	1	JGAF	
CN(C)[C@@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC[C@@H]1O	117688235	XNFJUHZLDMOZHP-RTWAWAEBSA-N	473.585	3.129	0	1	JGAF	
CC(C)Nc1nc2cc(C(=O)N(C)C)ncc2nc1N1CCN(Cc2ccc(F)cc2F)CC1	144396774	SBBKYCCEHMYJOI-UHFFFAOYSA-N	469.540	3.147	0	1	JGAF	
O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(C(=O)C2CCCCC2)CC1	149157838	IGZFQMSDKYHVMW-UHFFFAOYSA-N	480.584	3.243	0	1	JGAF	
C[C@@H](N1CCn2cc(-c3ccc(F)cc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	169339817	GMAYECNKBMXRFV-VOIUYBSRSA-N	468.483	3.351	0	1	JGAF	
C[C@@H](N1CCn2nc(-c3ccc(Cl)cc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	169339843	JTQSLWZRIDMDFC-IQMFZBJNSA-N	485.926	3.260	0	1	JGAF	
C[C@@H]1C[C@H](N)CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)C1	169699506	JYVGBPLDRFXMJS-VXGBXAGGSA-N	461.542	3.220	0	1	JGAF	
Cn1c(OC2CCN(c3cccc(CN4CCCCC4)c3)CC2)nc(-c2ccncn2)cc1=O	198761885	JQKYLDDGMMVILF-UHFFFAOYSA-N	460.582	3.271	0	1	JGAF	
COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)n1	206762533	PVFUTOFNOLRSOY-UHFFFAOYSA-N	477.949	3.435	0	1	JGAF	
N#Cc1c(N)ncnc1N1CCC(c2nc(-c3cnc(F)c(Cl)c3)cn2CCN2CCC2)CC1	219112226	DLFSJMCJAANTKH-UHFFFAOYSA-N	481.967	3.071	0	1	JGAF	
N#Cc1cc(-c2ccnc(Nc3ccc(CN4CCCOCC4)nc3)n2)cnc1N1CC[C@H](F)C1	221138987	ITFLQUBZTWGQPN-FQEVSTJZSA-N	474.544	3.319	0	1	JGAF	
Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)n1	225965341	KPZHLNWOKWZIHG-UHFFFAOYSA-N	473.455	3.258	0	1	JGAF	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1	253670875	JSIVHPBZAGHHLQ-UALGEBADSA-N	474.527	3.056	0	1	JGAF	
C[C@@H](Nc1cc(F)cc(Cl)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12	299827549	KYBKLZLPMNYWQA-CQSZACIVSA-N	473.936	3.199	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@@H](O)c1ccccc1	299877707	HTBCSBHPSLNULM-XLYCNCGTSA-N	450.579	3.421	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@H](C)CN(C)C	299884081	SMDOZVYXIWTIAP-FQQGMQMYSA-N	485.581	3.269	0	1	JGAF	
NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CN2CC[C@H](O)C2)cc1	473179057	AHAABXCPZANMRP-NRFANRHFSA-N	487.585	3.380	0	1	JGAF	
O=C(c1ccc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c2c1)N1CCN(CCO)CC1	587017072	GJPWWGQNEWRZCV-UHFFFAOYSA-N	475.574	3.038	0	1	JGAF	
O=C(c1cc2ncc(Br)cn2n1)c1c(CO)oc2cc(Br)cnc12	587273527	LAWBGDVXLUAYLO-UHFFFAOYSA-N	452.062	3.119	0	1	JGAF	
C[C@]1(c2cccc(S(=O)(=O)NCC(=O)O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587370876	YKUAIPIPCXCSDQ-ISKFKSNPSA-N	485.489	3.169	0	1	JGAF	
CCCCC[C@]1(CC(=O)N[C@@H]2CCOC2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587575777	DIOXOTJKILIACY-FTGWLVSGSA-N	453.491	3.495	0	1	JGAF	
COc1ccc([C@]2(CCn3cncn3)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1	962642988	RVOGDDAXXYSBES-CTNGQTDRSA-N	462.428	3.118	0	1	JGAF	
C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@H]3c3ccnn3C)c(O)c2C(=O)O1	962963653	ZOJBZNIRYKIFAA-SIJSFFJVSA-N	495.919	3.122	0	1	JGAF	
CCCCC[C@@]1(CC[C@H]2[C@H](O)C[C@H](O)[C@@H]2CCC(=O)O)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21	963465357	CAVLTWFNAIMEMS-BGCYMTMSSA-N	477.598	3.078	0	1	JGAF	
C=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1	1772585042	RLLHYPPCOXFSDP-UHFFFAOYSA-N	454.538	3.435	0	1	JGAF	
COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCCNC(C)=O)C3	1772604984	QJKLABSEMKTWRS-GOSISDBHSA-N	476.602	3.251	0	1	JGAF	
C[C@@H]1CN(c2ccnc3cc(Cl)cnc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1	1857546496	GUCPPCWNYCDLFM-OCCSQVGLSA-N	479.894	3.398	0	1	JGAF	
CC(=O)Nc1ccc2c(=O)n([C@H](C)C3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)cnc2c1	1857631485	WVVSFCHHEAFRFE-RTBURBONSA-N	476.577	3.463	0	1	JGAF	
CC(C)C=CC(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C	2356511838	JATPORNSZHDYDX-XWGVYQGASA-N	455.599	3.418	0	1	JGAF	
CC(C)n1nc(C(=O)NC2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)c2ccccc21	1490066	ZZACRFMUOOPCJV-UHFFFAOYSA-N	459.550	3.108	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1c(C)cccc1C)C(=O)[C@H]1CCCN21	8610464	ZPXHWFSBOLFVHU-OAQYLSRUSA-N	484.622	3.288	0	1	JGAF	
O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCOCC1	29044485	GYNUNSOVAWLPHA-IRLDBZIGSA-N	469.969	3.355	0	1	JGAF	
CC(=O)Oc1cc(C)c2c(c1C=O)Oc1c(c(C)c(OC(C)=O)c3c1[C@H](OC(C)=O)OC3=O)OC2=O	36378477	AMUZVIGDLQHHOR-XMMPIXPASA-N	498.396	3.024	0	1	JGAF	biogenic
CCC(c1c(O)c(C(C)=O)c(O)c(C(C)=O)c1O)c1c(O)c(C(C)=O)c(O)c(C(C)=O)c1O	45373104	FIPKKWGUZOAROR-UHFFFAOYSA-N	460.435	3.273	0	1	JGAF	
COC(=O)c1coc(CN2CCN(C(=O)C[C@@H](c3ccc(F)cc3)c3ccc(OC)cc3)CC2)n1	66251317	NKQBPGRIOGYRFZ-QFIPXVFZSA-N	481.524	3.475	0	1	JGAF	
CC(C)=CCC/C(C)=C/CO[P@@](=O)(O)O[P@@](=O)(O)OCC[C@](C)(O)[C@H](F)C(=O)O	78937649	ACYPMTKDKJZHBJ-ZURRRSKRSA-N	462.344	3.494	0	1	JGAF	in-vitro
CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O	82196538	GJRCYEALCZEIKO-PDGJWGCVSA-N	469.607	3.023	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@@H](C)O	82220502	DPKBZFQFPMKZMG-PIPMEXSNSA-N	485.650	3.398	0	1	JGAF	
O=C(NCCCCc1nc2nc(N3CCC[C@H]3CO)ccc2[nH]c1=O)OCc1ccccc1Cl	82231452	RBJTWLYLCSLKOX-KRWDZBQOSA-N	485.972	3.182	0	1	JGAF	
COc1ccc(Cn2cnc3c4nc(=O)n(Cc5ccc(Br)cc5)c-4ncnc32)cc1	95585693	QJTFXYDWSTVYLG-UHFFFAOYSA-N	477.322	3.356	0	1	JGAF	
CS(=O)(=O)N1Cc2cc(C(=O)O)nc(-c3cccc(-c4ccccc4F)c3)c2[C@@H]1CCO	95667208	BIZVDPHDSYSLFD-FQEVSTJZSA-N	456.495	3.452	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1ccccn1)[C@@H](C)CO2	95681069	MPEVNWIAVMXUGU-BSRJHKFKSA-N	482.581	3.077	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C)C[C@H](C)[C@H](OC)CN(C)C3=O)c1	95691736	VOXXDJJXVVGJRQ-HOOSLVGPSA-N	469.582	3.383	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccn2)Oc2ncc(-c3cccc(F)c3)cc2C1=O	95729332	QSQREDHMYBQAMR-NXMSCROESA-N	492.551	3.275	0	1	JGAF	
CCC(=O)N1CC2(CN(Cc3ccc(OC)cc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	95865815	ZJLZKLPRAZPZEH-HSZRJFAPSA-N	463.578	3.235	0	1	JGAF	
O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2Cc1nccs1)N1CCCCC1	95879167	HHILDCNWKGENRX-ZXMXYHOLSA-N	480.634	3.048	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccc(Cl)cc3)O[C@H]1CO2	95892292	BALJBLZYDGZLCK-WPYKKVEZSA-N	485.968	3.386	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccs4)cc3C(=O)N2C)O1	95892541	AADYUHWQMPUAHI-ILZDJORESA-N	471.579	3.297	0	1	JGAF	
CCNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)[C@@H](C)O4)CC2)c(Cl)c1	96274138	QCGWNEQSRDSVJS-MRXNPFEDSA-N	456.974	3.440	0	1	JGAF	
Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)cn1	142546207	FSRRCEWLBWYODH-UIOOFZCWSA-N	480.634	3.124	0	1	JGAF	
O=C1CN(c2nc(N3[C@H]4CC[C@H]3COC4)c3c(-c4ccccc4Cl)csc3n2)CCN1	146457612	HPLSAMTUEKEVGV-KBPBESRZSA-N	455.971	3.316	0	1	JGAF	
Cc1nc(-c2cn3c(n2)-c2ccc(OC4(CN5CCN(C)CC5)CC4)cc2OCC3)n(C(C)C)n1	203793562	YUGGCYLBWBLDAG-UHFFFAOYSA-N	477.613	3.249	0	1	JGAF	
O=C1CN(CCOCC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)CCN1	223006088	OIUAWKHKQSAVHO-UHFFFAOYSA-N	451.596	3.023	0	1	JGAF	
C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	255199612	BHTRKEVKTKCXOH-AZPMKFCUSA-N	499.714	3.397	0	1	JGAF	
COC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)nc2nccn12	299863285	KSWRSYKSTHHXCX-UHFFFAOYSA-N	450.455	3.424	0	1	JGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@H](O)c5cccc(O)c5)[nH]c4c3)cc2)CC1	586894086	ZGUGNPWMBJKXRK-AREMUKBSSA-N	485.588	3.392	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Cl)cc(F)c4[nH]3)cccc12	586935080	JNGKHFYEVWANDG-KRWDZBQOSA-N	489.960	3.470	0	1	JGAF	
O=S(=O)(c1ccc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc2c1)N1CCOCC1	587231643	DAGMOYBSSVSSJH-UHFFFAOYSA-N	452.536	3.134	0	1	JGAF	
COc1cc(O)c([C@@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)cc1S(=O)(=O)O	587410705	WLZASJBRBWKYFB-QHCPKHFHSA-N	455.488	3.447	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCCO3)N[C@H](C)Cc2cc(Br)c(F)cc21	587833094	FMLQVGLAKVNCTC-IPQOISQHSA-N	478.314	3.269	0	1	JGAF	
COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2nn(COc3ccccc3F)cc2Cl)c1OC	587945090	HWABEAVAINUMGY-UHFFFAOYSA-N	481.864	3.022	0	1	JGAF	
Oc1nc(N2CCOCC2)nc(N[C@H]2c3ccccc3C[C@H]2O)c1-c1nc2ccccc2s1	1772643242	JIIFOJGNMYIVRA-XLIONFOSSA-N	461.547	3.366	0	1	JGAF	
O=S(=O)(NCc1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1	1857771310	IQDJXHOSQZUSCB-UHFFFAOYSA-N	477.511	3.441	0	1	JGAF	
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](C(C)C)[C@@H]2[C@H]3O[C@@H](CC(C)=CCC[C@]3(C)O)[C@@H]2[C@]1(C)OC(C)=O	2356808417	YTPBPAAOWBRCOL-ILYJYDSDSA-N	480.598	3.338	0	1	JGAF	
CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NC2CCCCC2)C(=O)N1Cc1ccccc1	61920922	BGIODKJSBDDMEM-NRFANRHFSA-N	453.583	3.007	0	3	JGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCO	4055209	IXAOOILYLHYFOF-WMZOPIPTSA-N	453.720	3.311	0	1	JGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]1Sc1ccccc1)OCc1ccccc1	13486971	LKVLCOTZWXWKQV-SGIRGMQISA-N	475.570	3.257	0	1	JGAF	
Nc1nc(O)c2nn(-c3cccc(C(=O)NCc4ccc(Oc5ccccc5)cc4)c3)nc2n1	13559918	OWASSHVDRBDEGK-UHFFFAOYSA-N	453.462	3.221	0	1	JGAF	
CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccc1	13833756	QFMKANIDVYDNPI-YADHBBJMSA-N	467.566	3.108	0	1	JGAF	
O=C(N[C@@H](Cc1ccccc1)C1=NO[C@@H](C(=O)N2c3ccccc3C[C@H]2C(=O)O)C1)c1ccccc1	26720314	RJNGLKVOJREZLS-GVXSCFBNSA-N	483.524	3.215	0	1	JGAF	
O=C(O)c1ccc(CCN2C(=O)CCN2CC[C@@H](O)Cc2cccc(OC(F)(F)F)c2)cc1	28962085	XXHJUODZNGBFDI-LJQANCHMSA-N	466.456	3.269	0	1	JGAF	
COCCOCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O	29131308	PIISJSXOJJEJHX-BYDLNXCSSA-N	478.538	3.074	0	1	JGAF	in-vivo
O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCc1nnn[nH]1	38429910	FGWIZMZCHKMCBT-UHFFFAOYSA-N	458.865	3.460	0	1	JGAF	
C[C@@H]1C[C@@H]2[C@H]3CCC4=Cc5c(cnn5-c5cccnc5F)C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	40566104	FVNYHVCYUWRLOS-USXAHQNBSA-N	495.595	3.098	0	1	JGAF	
CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccccc3C(F)(F)F)CCCCC2)CC1	95585150	RJKVNLIDWWKZFN-UHFFFAOYSA-N	475.577	3.496	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCC1CC1	95600192	HAIWIOZAFYTMPU-YWWGLXIYSA-N	469.513	3.380	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CCc1ccccc1)[C@@H](C)CO2	95691471	YLSSHOUFIJNTGO-WOVHNISZSA-N	497.636	3.320	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccncc1)[C@@H](C)CO2	95692877	AICRRUIGWBNRBB-JXQFQVJHSA-N	468.598	3.436	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)Cc1ccccc1	95699822	DHCSUEOQHZSWEU-LZJOCLMNSA-N	497.455	3.350	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)NC1CCCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95709477	NJOKSCVXTCYJRE-YWOJKNMPSA-N	479.643	3.072	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95732055	OSFPASGWEYOZJM-HYFFOGBASA-N	472.561	3.159	0	1	JGAF	
Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@H]1CO	95908104	PLXQZJRBLQQGKU-OLMNPRSZSA-N	485.368	3.335	0	1	JGAF	
Cc1cc(C)cc(NC(=O)CSCn2[nH]nc3c(=O)nc(Cc4ccc(F)cc4)nc2-3)c1	136885829	IFDWOMAYPWMSHF-UHFFFAOYSA-N	452.515	3.142	0	1	JGAF	
CCc1ccc(C(=O)OC2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	201999604	QWPKELGXKVUNMF-VWLOTQADSA-N	470.520	3.328	0	1	JGAF	
CC(C)n1ncnc1-c1cn2c(n1)-c1cnc(N3CCC[C@@H]3C3CCN(C)CC3)cc1OCC2	203779784	JGGAMPXRBOZEIF-OAQYLSRUSA-N	462.602	3.488	0	1	JGAF	
CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1	207267281	INLJEVYIEFJKCG-UHFFFAOYSA-N	453.992	3.267	0	1	JGAF	
CN1CCC[C@@H]1COC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C1	299875832	DNQRKOCKNYEXKP-JKSUJKDBSA-N	458.540	3.208	0	1	JGAF	
CC(=O)O[C@H]1[C@H]2[C@H](C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]31C)OC(=O)[C@H]2CNc1ccc(C)c(C)c1	299885007	UUMYPOJKEURJMU-ZNGWJKSYSA-N	487.593	3.163	0	1	JGAF	
C[C@H](c1nc(N2CCOCC2)c2c(n1)N(c1ccccc1)C(=S)N1CCC[C@H]21)N1CCOCC1	473093995	URIHSPIQMWIPON-UYAOXDASSA-N	480.638	3.280	0	1	JGAF	
COC(=O)c1ccc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c2c1OC	587184200	PZVGPICKCNXZHF-ZDUSSCGKSA-N	451.264	3.205	0	1	JGAF	
CCOC(=O)C1=CN(C2CC2)C(=O)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587333843	CXTKGGCQRVNKAX-DHLKQENFSA-N	451.450	3.471	0	1	JGAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(S(=O)(=O)N2CCOCC2)cc1	587607263	LUAAQZWVUYURIR-QPPBQGQZSA-N	467.499	3.116	0	1	JGAF	
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC2(CC1)N[C@H](C)Cc1cc(Br)c(F)cc12	587840872	NOKBZIVJIXDUMM-LLVKDONJSA-N	471.396	3.142	0	1	JGAF	
Cc1onc(-c2ccc(Cl)cc2)c1[C@]1(C)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963224005	RACBJHRBPUFYCC-HKARXFIJSA-N	451.914	3.048	0	1	JGAF	
NC(=O)[C@@H]1CC[C@H](c2ccc(Oc3nnnn3-c3cc(Cl)ccc3OC(F)(F)F)cc2)N1	1857605845	DFNFFDNONJIHRA-KGLIPLIRSA-N	468.823	3.285	0	1	JGAF	
C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3cncc(F)c3)nc2C1)C(F)(F)F	1857757252	AAMMWJACZPQZNL-LBPRGKRZSA-N	498.458	3.296	0	1	JGAF	
C[C@@H](C[C@@H](O)C(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356867683	WURGVTTXAYJRCC-RSSOZHALSA-N	499.714	3.397	0	1	JGAF	
COc1ccc(-c2noc(-c3ccoc3)c2C(=O)NC[C@@H](O)CO)cc1OCc1ccccc1	776497	HKDZDJOBQCEMIW-LJQANCHMSA-N	464.474	3.272	0	1	JGAF	
CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21	777651	UCZFFPOOGKUGKK-QHCPKHFHSA-N	478.593	3.435	0	1	JGAF	
COc1ccccc1[C@H]1CN2C(=O)CN(CCCCCO)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21	2129873	RFIBMCBLOSJBRJ-NFQMXDRXSA-N	461.562	3.371	0	1	JGAF	biogenic
COc1cc(Br)c([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCO)cc1OC	4054947	SLNBGIGAEVZFHZ-HKUYNNGSSA-N	483.746	3.320	0	1	JGAF	
CC(C)Oc1ccccc1N1CCN(CCc2ccc(C(=O)C(=O)N3CCCCC3)n2C)CC1	13743828	JQLMLBWCNWQARH-UHFFFAOYSA-N	466.626	3.372	0	1	JGAF	
CSCC[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1cccc(Cl)c1	16042165	HOEVTVNUOCNYBX-JTDSTZFVSA-N	475.014	3.391	0	1	JGAF	biogenic
COc1ccc(Cc2c(N)nc(SCCN3CCN(Cc4ccc(C)cc4)CC3)nc2N)cc1	22941200	OSETZDSYOJUHLU-UHFFFAOYSA-N	478.666	3.459	0	1	JGAF	
O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(N2CCOCC2=O)cc1	28822883	GRGREJWLIBVTCZ-LEWJYISDSA-N	480.952	3.265	0	1	JGAF	
O=C1NC(=O)[C@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3ccc(F)cc3F)cc2)N1	35820821	JPEBUILRDDQKEC-DEOSSOPVSA-N	451.404	3.462	0	1	JGAF	
O=S(=O)(Cc1nnc(CS(=O)(=O)c2ccc(Cl)cc2)o1)Nc1ccc(Cl)cc1	64532163	VFJHOWHAALZELV-UHFFFAOYSA-N	462.336	3.292	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C[C@@H](C)C(F)(F)F)CC[C@@H](N[C@H]2CCOC[C@@H]2F)C1	66073731	DWWWMCPBDXIVTJ-PMFBIWICSA-N	491.570	3.298	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1	82197112	HTBCSBHPSLNULM-YIJKDFLTSA-N	450.579	3.421	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C)C[C@H](C)[C@@H](OC)CN(C)C3=O)c1	95691826	VOXXDJJXVVGJRQ-RHGYRFJNSA-N	469.582	3.383	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)NC1CCCCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95699346	GNEMVCAUOJBBOZ-DJHUDNPDSA-N	493.670	3.462	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)Cc1ccccn1	95728387	AGFVFFRRZABBNN-FHAGJXEFSA-N	496.633	3.044	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95731461	OSFPASGWEYOZJM-YVHKJVDXSA-N	472.561	3.159	0	1	JGAF	
CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)CC1	100628576	VUQJMYORHRVTLM-HDICACEKSA-N	469.611	3.149	0	1	JGAF	
CCCCNC(=O)[C@H]1[C@@H]2CON=C2c2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3	103202478	PJIWYMMPSYHPEZ-IMRHEYAYSA-N	482.533	3.470	0	1	JGAF	
O=C(O)[C@@H](c1c[nH]c2cc(F)ccc12)N1CCN(CC/N=c2\cc(O)oc3ccccc23)CC1	103670870	XMFUCGMXZLYHDN-RDKICWGTSA-N	464.497	3.103	0	1	JGAF	
CC[C@@H](C(=O)NC1[C@@H]2CC3C[C@@H]1CC(C(=O)O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	113355859	VUJKPYBHOITRIE-IRQTXDIYSA-N	494.558	3.397	0	1	JGAF	
CC(=O)N1CCN(Cc2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1	117737035	FUFYCDXPPDCIIB-UHFFFAOYSA-N	490.612	3.051	0	1	JGAF	
O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H]([C@H]3C=CCO3)CC2)C1	149120645	BMCBGVGHMBKTAC-FYINFDKHSA-N	475.515	3.375	0	1	JGAF	
CC(C)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1nnc(-c2cccnc2)o1	473166230	FENJHNQEXSOWIO-UHFFFAOYSA-N	470.480	3.436	0	1	JGAF	
CSc1sc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C	586920387	PENXQTBMEHNOTI-UHFFFAOYSA-N	466.031	3.496	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2[nH]c(-c3cccc(=O)n3CCOc3ccccc3Cl)nc2c1	587064936	XIZMKGAIATVZPN-UHFFFAOYSA-N	472.954	3.374	0	1	JGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2OC(=O)[C@@H]1CN1C(=O)c2ccccc2C1=O	587391474	MRAFPZWIIBZXMN-UZTOHYMASA-N	468.465	3.269	0	1	JGAF	
COC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587588708	RNUINZSOMGTODJ-RLWLMLJZSA-N	472.453	3.367	0	1	JGAF	
COc1cc2c(cc1OC[C@@H](O)CN1CCN(c3ccccc3Cl)CC1)CO[C@H](C)C2=O	1857599907	CXKXHWDCFFYPQE-AEFFLSMTSA-N	460.958	3.012	0	1	JGAF	
Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2ccc(C(=O)N(C)C)cc2n1C/C(F)=C/CN	1857608045	GJILSAQRIPFPDI-ODLFYWEKSA-N	472.586	3.381	0	1	JGAF	
CN1CCO[C@]2(C1)C(=O)N(Cc1nc3cc(Br)ccc3n1CCCCO)c1ccccc12	1857631069	FBRQXAOIZAAAKL-DEOSSOPVSA-N	499.409	3.275	0	1	JGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C[C@H]3C[C@@]1(OC3(C)C)[C@H](C)C[C@@H](OC(C)=O)[C@@H]2O	2356581334	SJCCUQCEQOTXML-UKEUYUILSA-N	474.550	3.052	0	1	JGAF	
COc1cc2c(c(OC)c1O)-c1c(OC)cc(CCc3cccc(O)c3)cc1O[C@@H]2[C@@H](O)CO	2356662329	LLGSMUULZFUMJU-BVZFJXPGSA-N	468.502	3.363	0	1	JGAF	
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc(C(C)=O)cc3)cc1)N1CCC[C@@]21C(=O)OC	102716367	DIXIQGJVFNAJFM-ANAFOTAVSA-N	460.530	3.240	0	3	JGAF	
CCOC(=O)[C@H](Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCOCC2)cc1	13782197	BBXXWYDIKQFIFP-HSZRJFAPSA-N	453.539	3.179	0	1	JGAF	
COc1ccc(Cn2[nH]c(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2=O)c(OCC(=O)O)c1	28768112	PAIUNZQVDFIRBG-UHFFFAOYSA-N	480.395	3.035	0	1	JGAF	
CC1(C)NC(=O)N(C[C@@H](COc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)N(O)C=O)C1=O	29324785	BMCMQADGLVGIMX-KRWDZBQOSA-N	465.428	3.298	0	1	JGAF	
CCOc1cc([C@@H](CS(C)(=O)=O)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)ccc1OC	34209670	QDZOBXFRIVOQBR-LJQANCHMSA-N	472.563	3.184	0	1	JGAF	
CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccncc3)c3ccccc23)CC1	35242544	ZPGHKHDPDWADMY-UHFFFAOYSA-N	482.562	3.386	0	1	JGAF	
C[C@H](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OCC3CCCCC3)C(C)(C)S[C@H]12	38143070	HNPLIFDDHCYXAN-TUXJCPBXSA-N	460.596	3.125	0	1	JGAF	
NS(=O)(=O)c1ccc(NC(=O)CNC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1	48998895	IDOMXDKGBODJOB-UHFFFAOYSA-N	491.784	3.395	0	1	JGAF	
N=C(N)COc1cccc(CN2C[C@@H]3[C@H](NC(=O)c4ccc(Cl)s4)C=CC[C@H]3C2=O)c1	58685557	OOJSRSLUMZHMDO-IXDOHACOSA-N	458.971	3.049	0	1	JGAF	
NCCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1	82086067	SOPQTMFOHOWSKK-HSZRJFAPSA-N	459.502	3.312	0	1	JGAF	
COc1cc2nc(NCCCNC(=O)c3cnccn3)nc(NCc3ccccc3)c2cc1OC	82118731	LBXSJSGUGBXWAA-UHFFFAOYSA-N	473.537	3.281	0	1	JGAF	
COc1ccc(-c2nc(Nc3cccc(NC(=O)N[C@H]4CCNC4)c3)nc3[nH]cnc23)cc1OC	84596390	ONFLWGTUTYRLIL-KRWDZBQOSA-N	474.525	3.264	0	1	JGAF	
CCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N	84653844	ORGFAXNNSAIXQN-UCFCWBNQSA-N	462.631	3.374	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C)C[C@@H](C)[C@H](OC)CN(C)C2=O	95688269	IWIMNOPCXNXEKC-QZTZHPFYSA-N	469.582	3.383	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(C)=O)CC31CCN(Cc2nccs2)CC1	95796002	LMVHAAUCOSRICV-HXUWFJFHSA-N	454.596	3.073	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)CC1CC1	95857504	OSDYIDHMEFCWIS-GNMOFYLKSA-N	493.648	3.359	0	1	JGAF	
CC(C)C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1	104584722	OBPVDQBXEWUCQY-WPFOTENUSA-N	482.625	3.097	0	1	JGAF	
CN1CCN(CCCN(C)C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1	144209435	ANQITPKKDJCGJL-UHFFFAOYSA-N	484.608	3.473	0	1	JGAF	
COc1ccccc1CCNC(=O)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1	168428822	NJGIPXNWROKMFV-PEISPCAHSA-N	465.638	3.175	0	1	JGAF	
OC[C@H]1C[C@@H](Nc2nc(NC3CCCCC3)ncc2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O	207492648	XVFLICFXUXVOID-HSGBFHSBSA-N	455.584	3.012	0	1	JGAF	
Nc1ncnc(N2CCN([C@H](CN3CCC3)c3ccc(F)c(C(F)(F)F)c3)CC2)c1-c1cn[nH]c1	219318930	HYVUUZDNESHEAW-LJQANCHMSA-N	490.509	3.176	0	1	JGAF	
CCOC(=O)[C@@H]1CC(=O)[C@H](C(=O)OCC)c2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O	586990522	YJRRYIBWWKHXCS-SZNDQCEHSA-N	459.454	3.418	0	1	JGAF	
C[C@]1(c2cnc3[nH]c4ccccc4n3c2=O)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962648883	XDPJZNBULVAHCR-CLJLJLNGSA-N	453.502	3.086	0	1	JGAF	
CC[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](C=CC=CC=Cc3oc(=O)cc(OC)c3C)O[C@@]1(C)[C@@H]2OC(C)=O	2356601289	QXCOFYWOWZJFEA-XUMVUBFUSA-N	460.523	3.100	0	1	JGAF	
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C=C[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356832183	HZVWNPNAIHDPFA-KFLIKRNOSA-N	497.698	3.173	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCCN(CCC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1	3958869	HCMDFFYCXMXLAI-UHFFFAOYSA-N	485.528	3.439	0	3	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)Cc1ccccc1	61946360	YBWXWYWEAHQIFE-YRNRMSPPSA-N	462.388	3.196	0	3	JGAF	
O=c1[nH]c2ccccc2n1C1CCN(CCNS(=O)(=O)c2cccc3ccccc23)CC1	199475560	FATQZPTZSCHDMA-UHFFFAOYSA-N	450.564	3.098	0	3	JGAF	
COc1ccc(CN[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1	776665	DTFIJIUKXBRGHY-FGZHOGPDSA-N	451.567	3.486	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCCN1CCCC1=O	4296867	NVSFNMLEWWGKQA-AHWVRZQESA-N	495.576	3.323	0	1	JGAF	
C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(N)=O)c1	13444897	YWLDVUUVINQDBI-KGENOOAVSA-N	453.495	3.439	0	1	JGAF	
CN(CCCc1ccccc1Cl)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1	13492570	XWMDKLJFXDGCDU-UHFFFAOYSA-N	482.032	3.364	0	1	JGAF	
COc1ccc(C[C@@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccc(OC(F)(F)F)cc1	27563789	JMYGHBZNVBXEOS-INIZCTEOSA-N	454.426	3.418	0	1	JGAF	
CC(C)C[C@H](N[C@H](O)[C@H](CC(C)C)C[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O	27891188	SXSOEPGWTWDLDR-HSALFYBXSA-N	472.519	3.210	0	1	JGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H]3CCCC4(C3)OCCO4)cc2)cc1	29565089	KVNBSMBKXVJFRN-GHTZIAJQSA-N	461.536	3.027	0	1	JGAF	
CCOC(=O)C1=NO[C@@H](c2ccc(N3CCN(C(=O)NCCc4ccccc4)CC3)cc2)C1	40918688	RCJKMGCGMHGNSK-HSZRJFAPSA-N	450.539	3.141	0	1	JGAF	
CCc1nc2c(Nc3ccc(C(=O)N4CCNCC4)c(Cl)c3)nc(C)cn2c1-c1cn[nH]c1	72125810	BQFCYZQLOSTQMX-UHFFFAOYSA-N	464.961	3.433	0	1	JGAF	
O=C(NCCCC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)O)OCc1ccccc1	82085012	DCMTYEXHLGMEEO-SFHVURJKSA-N	495.488	3.350	0	1	JGAF	
O=C(CCc1cccnc1)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](Cc1ccccc1)N2	82205638	ZCABNOLCIJOOFS-QHCPKHFHSA-N	499.546	3.201	0	1	JGAF	
COc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN[C@H](C)CO3)c1	95688085	BCQFWAVPJHOPPW-SEPYTNNBSA-N	470.570	3.433	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN[C@@H](C)CO2	95688086	YUATXDIODQVPDV-SAHWJRBASA-N	455.555	3.041	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95692293	MJQDMCPXEXXQJL-HOZJOUCCSA-N	485.556	3.431	0	1	JGAF	
COc1cccc(CN2CC3(C2)CN(C(=O)C2CC2)[C@@H](CO)c2c3c3ccc(OC)cc3n2C)c1	95793842	CXGJFPWWWCYVPN-DEOSSOPVSA-N	475.589	3.235	0	1	JGAF	
CC(C)(C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	100066024	QTLNSFMROWVHJU-FWKLOJAZSA-N	466.548	3.057	0	1	JGAF	
CCOCC[C@]1(Oc2ccc(Oc3ccc(-c4ccccc4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O	101009809	RBXJTRGTMYPRKK-WNCULLNHSA-N	474.513	3.243	0	1	JGAF	
CCc1cc(-c2noc(-c3cnc(CC(C)C)c(C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	103241769	ZKGCZXRNKCZZPF-NRFANRHFSA-N	482.581	3.025	0	1	JGAF	
Cc1nnc(CNC(=O)[C@H](c2nc3cc(C)c(-c4ccccc4)cc3s2)S(C)(=O)=O)o1	144052281	PPWOCSLECQRFNI-LJQANCHMSA-N	456.549	3.365	0	1	JGAF	
CN1CCc2c3c(n(-c4cc(F)c(C(N)=O)c(N[C@H]5CCOC5)c4)c2C1)CC(C)(C)CC3=O	169307789	TYKPZVLPLZTMTM-AWEZNQCLSA-N	454.546	3.059	0	1	JGAF	
O=c1cc(-c2ccnc(N[C@@H]3C[C@@H]4C[C@H]3CO4)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1	169701513	JSRJIUKMWSULKY-LVNJIZSUSA-N	456.905	3.269	0	1	JGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1[C@H](C)CC	299885287	VFQYVXVHICTCHI-AGILITTLSA-N	486.657	3.201	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1	586946207	ORNUBUIEVVGGCY-JTQLQIEISA-N	475.880	3.409	0	1	JGAF	
CC1=C(c2ccc3nc(-c4cc(S(=O)(=O)N5CCC5)ccc4Cl)[nH]c3c2)NNC(=O)C1	586954542	COFMBWLFEJENIR-UHFFFAOYSA-N	457.943	3.033	0	1	JGAF	
CCn1cc([C@@]2(CN3CCOCC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cn1	587339917	GVLADLFLFVVQPC-UKILVPOCSA-N	451.498	3.334	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587602152	WXNVDYGMTPZJMF-GJZUVCINSA-N	478.453	3.399	0	1	JGAF	
O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2cccn2N2C(=O)c3ccccc3C2=O)N1	962964932	KCQIUBLSYQHDAA-DNVCBOLYSA-N	457.820	3.040	0	1	JGAF	
COC(=O)C[C@@]1(c2cccc(OC)c2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963150181	QTIDUAJBTRCGBO-OPAMFIHVSA-N	462.524	3.205	0	1	JGAF	
COCCOCCOCCOCCC(=O)Oc1c(C)cc([C@H]2NCCc3ccc(O)cc32)cc1C	963343354	UKEZYUHANRPLCH-AREMUKBSSA-N	487.593	3.236	0	1	JGAF	
CC[C@H](N=c1[nH]c(F)nc2[nH]cnc12)C1=Nc2cccc(F)c2S(=O)(=O)N1c1ccccc1	1857541110	WDZDHYXLMOSDNT-AWEZNQCLSA-N	469.477	3.183	0	1	JGAF	
CC(=O)OCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1)c1ccc(O)cc1	2356357217	QJBNGFWCOWNPGH-DQEYMECFSA-N	476.529	3.250	0	1	JGAF	
CC1=C[C@H](CNC(=O)c2ccccn2)[C@H](C(C)C)C[C@@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1	2356870078	XHQCIROWPJTGJO-SMIHKQSGSA-N	476.645	3.363	0	1	JGAF	
CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	777072	RCUPKNMINIZPFP-ZCYQVOJMSA-N	499.652	3.303	0	1	JGAF	
COc1cccc(CCNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)c1OC	788513	ZGCDKIFHKNIZAN-YADHBBJMSA-N	478.545	3.456	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NCCOCCO	4152565	ZBFZPEBSSLGLCM-CTNGQTDRSA-N	450.894	3.095	0	1	JGAF	
COC(=O)C1=C(C(=O)OC)[C@H](C(=O)c2ccccc2)N2N=C(c3ccc(Cl)cc3)C=C[C@H]12	6003859	OYIRNRPSPSOFHI-WIYYLYMNSA-N	450.878	3.192	0	1	JGAF	
O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)c1c[nH]c2ccc(Br)cc12	27558572	ZCGGGDYAYUUUQM-GOSISDBHSA-N	454.280	3.407	0	1	JGAF	
N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)CCC2CCC2)cc1	28088239	QSIXSILVVIPTHX-UHFFFAOYSA-N	460.644	3.499	0	1	JGAF	
CCCn1c(=O)c2nc(-c3ccc(OCC(=O)N(C)CCN(C)C)cc3)[nH]c2n(CCC)c1=S	29551601	XEWWHYCQLIOGFD-UHFFFAOYSA-N	486.642	3.141	0	1	JGAF	
CCOc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N([C@@H](C)CC)[C@H](C(=O)NC4CCCCC4)[C@]34C=C[C@H]2O4)cc1	36066324	CXJJGYOUJQKEMP-KCTYEHHOSA-N	495.620	3.422	0	1	JGAF	
O=c1[nH]c2c(cc1S(=O)(=O)c1ccccc1)CCc1ccn(S(=O)(=O)c3ccccc3)c1-2	53243851	BQIWMBLZDYLTOD-UHFFFAOYSA-N	466.540	3.012	0	1	JGAF	
COc1ccc(CCN(C)c2nc(NC[C@H](C)O)c3cc(OC)c(OC)cc3n2)cc1OC	82129397	GNADIHKZVLGQFD-HNNXBMFYSA-N	456.543	3.136	0	1	JGAF	
COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H](C)CO)cc1OC	82209354	WHHHWRKLFRHXRJ-KNBMTAEXSA-N	483.005	3.034	0	1	JGAF	
CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C	82236899	BMMLSCIOZMXMCE-FGZHOGPDSA-N	493.048	3.012	0	1	JGAF	
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1Cc2cccc3c2[C@H](C1)NCC3	95582688	YGKSRDYCSHXOLZ-DEOSSOPVSA-N	454.505	3.496	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CCN(C(=O)Nc2ccccc2)CC1	95665167	CBZCTQSELMVVHX-NRFANRHFSA-N	498.605	3.051	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C)C[C@@H](C)[C@@H](OC)CN(C)C3=O)cc1	95688401	WNEVNPYHFIROBB-GGUMNFRJSA-N	469.582	3.383	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2ccncc2)C[C@@H]1C	95692118	RHXUULWZVSTJED-XHNVNVPESA-N	480.609	3.436	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCc3ccccc3F)CC[C@@H]21	95797954	ZXWNELSBOUURIZ-UCFCWBNQSA-N	495.551	3.261	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)CC1CC1	95861584	KNWHWZZZBMJLEL-OUDXUNEISA-N	479.621	3.430	0	1	JGAF	
CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cc(C)cc(C)c4)cc3C(=O)N2C)O1	95888223	WJPHFEXBIUFZMQ-NWSQWKLXSA-N	480.565	3.464	0	1	JGAF	
C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(N[C@@H]3C[C@@H]4CC[C@@H]3C4)ncnc21	101211922	NHVSFMHVXXRXTK-MXFWPXCBSA-N	485.585	3.368	0	1	JGAF	
COc1ccc(CC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C)cc1	101641431	HQFLWOURXMVMMC-JTOYRKQZSA-N	470.013	3.360	0	1	JGAF	
O=C(O)CSCc1nc2c(c(=O)[nH]1)[C@@H]1[C@H](N3CCCC3)CCCCN1C(=O)N2c1ccccc1	103201382	LVVVUDPVAZWPCX-UTKZUKDTSA-N	483.594	3.351	0	1	JGAF	
O=C1CC[C@@H](N2Cc3cc(CNC(=O)Nc4ccc(Cl)cc4Cl)ccc3C2=O)C(=O)N1	116111799	RMCSISWOQSSDHG-QGZVFWFLSA-N	461.305	3.076	0	1	JGAF	
CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	169353166	VGVBIXXFDSOSQR-BVKBZKLVSA-N	495.620	3.278	0	1	JGAF	
CCOC(=O)/C=C1\[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	169359974	STJKPKXVKRLZAP-XAFKSRDUSA-N	471.517	3.117	0	1	JGAF	
CC[S@@](=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](COC)[C@H](C)O)n2)cc1	169694341	JWOJZWRKDLDOEO-PYGCGTQQSA-N	458.382	3.216	0	1	JGAF	
C[C@@]1(c2sc(-c3cncc(-c4ncco4)c3)cc2Cl)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1	207738322	UZFBWJUQLKQDLI-PMACEKPBSA-N	478.983	3.278	0	1	JGAF	
O=C(NC[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C1CCCCCC1	219864730	VAQXAXVYPGOXPL-PTJMHOJZSA-N	478.633	3.457	0	1	JGAF	
COCCN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)CC1	222324102	OXGKRQHIPXWTIW-UHFFFAOYSA-N	494.987	3.160	0	1	JGAF	
COc1cc(NS(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)nc(OC)n1	224769265	CFCQFASFTQVLOL-UHFFFAOYSA-N	482.497	3.140	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)c1	299885803	WBKNURLJFLUDJJ-MSNJVRRCSA-N	488.625	3.304	0	1	JGAF	
CS(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(CC4(C(F)(F)F)CC4)CC3)CC2)cn1	473096825	ANIDPORIGUTQGM-WKILWMFISA-N	477.549	3.394	0	1	JGAF	
CC(C)C[C@@H]1C(=O)N([C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)C(=O)[C@@H]1c1ccc(O)cc1	473198593	QVECQGYCNHIOSP-CJRSTVEYSA-N	492.572	3.194	0	1	JGAF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(C(=O)OC)cc5[nH]4)nc3n2)cn1	587130929	RAFIIFZCLXOZPP-UHFFFAOYSA-N	466.452	3.393	0	1	JGAF	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1	587230073	HGBZRBLQJXZHNM-UXHICEINSA-N	486.594	3.409	0	1	JGAF	
Cc1nn(C)c(C)c1[C@@]1(CN2CCOCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587336627	AGGZNYQBONXKES-AZGAKELHSA-N	465.525	3.468	0	1	JGAF	
CCn1cc([C@]2(CN3CCOCC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cn1	587339918	GVLADLFLFVVQPC-ZCYQVOJMSA-N	451.498	3.334	0	1	JGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc3c(c1)OCCOCCOCCOCCO3)O2	587408877	PDFVFFMMTQKCKZ-VWLOTQADSA-N	457.523	3.279	0	1	JGAF	
Nc1ccc(O)c2c1C1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1c(N)ccc(O)c1C2=O	587581293	VRBBYMGRFWIVGY-HSZRJFAPSA-N	482.448	3.418	0	1	JGAF	
CCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587581938	JSTZIJNWGHOILB-TVVUZDRGSA-N	455.463	3.134	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(O)nc(=O)n(CCc3ccccc3)c2N)N1	587759945	MZCGBUINWYOBAK-HXPMCKFVSA-N	473.346	3.299	0	1	JGAF	
O=C(O)COc1ccc(NC(=O)c2nnc(C(=O)Nc3ccc(Br)cc3)s2)cc1	1857760569	AIWAGCDSXFHVLU-UHFFFAOYSA-N	477.296	3.269	0	1	JGAF	
CC(=O)Oc1cc(C=Cc2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)cc(OC(C)=O)c1	2356550416	FSODBKNZABNTHI-UHFFFAOYSA-N	470.430	3.484	0	1	JGAF	
O=C(Nc1ncc(Br)s1)[C@H]1CCCN1S(=O)(=O)c1cccc2cccnc12	6530864	KSEVNQBJLAZQKM-GFCCVEGCSA-N	467.370	3.246	0	3	JGAF	
CC(=O)c1cccc(-c2ccnc3c2C[C@@H](C(=O)Nc2cccc(NS(C)(=O)=O)c2)O3)c1	61903350	INNBEMGOONNNMJ-NRFANRHFSA-N	451.504	3.265	0	3	JGAF	
O=c1[nH]c2cc3cc(OCCCc4nnnn4C4CCN(CC5CCCC5)CC4)ccc3nc2[nH]1	3809129	MAOLLHOXGKKHJC-UHFFFAOYSA-N	476.585	3.230	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccc(Cl)cc1	13681305	QEXRBLBPEYFLTC-JQVVWYNYSA-N	468.937	3.429	0	1	JGAF	
CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C)cc1c2C[n+]1cccc(C)c1	29127022	HRRXCEHJVRCYIT-GDLZYMKVSA-N	482.560	3.422	0	1	JGAF	
O=C(NCCN1CCCN(C[C@H]2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1	40951657	RNPCOHCWKNMBRI-QHCPKHFHSA-N	488.588	3.451	0	1	JGAF	
CCS[C@@H]1[C@H](SCC)[C@@H](Cn2cc(-c3ccc(C)cc3)nn2)O[C@H]1n1cc(C)c(=O)[nH]c1=O	53242717	HPVDAMKKBLMTFD-NXLVEIQXSA-N	487.651	3.253	0	1	JGAF	
CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccccc1	73219547	WAJYOJVNNBMVIM-AUSIDOKSSA-N	484.564	3.389	0	1	JGAF	
CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2C[C@H](F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	95597173	HWIDFORZTMWODR-RQKSEBHZSA-N	485.522	3.276	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CCN(CC2CCCC2)CC1	95665904	OMPAENWFCSGORL-HSZRJFAPSA-N	468.642	3.138	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O	95699730	UUKRRDUZPZRNGK-IMWIBFENSA-N	499.633	3.190	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cccc(C(=O)O)c1)O2	95735701	FNIHZEFWPVWWQI-QSCGOKKNSA-N	467.566	3.165	0	1	JGAF	
O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(Cc2ccc(OCCO)cc2)CC1	95785490	OESMSIIUWINFEW-UHFFFAOYSA-N	452.576	3.231	0	1	JGAF	
C[C@@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)c1ccccc1	95885640	ZKOFYXRBCVEMOR-JXIQEMPDSA-N	467.566	3.095	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2nccs2)O1)N1CCC(Cc2ccccc2)CC1	95887571	XKLJDQDBSRSGED-JBXUNAHCSA-N	499.677	3.124	0	1	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2nccs2)O1)N1CCC(Cc2ccccc2)CC1	95887578	XKLJDQDBSRSGED-ZKGSSEMHSA-N	499.677	3.124	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccn1	95901366	NEIYJWUOHWDBGR-FWSIMYTDSA-N	494.592	3.237	0	1	JGAF	
CC1(C)C(=O)[C@@H]2C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@](C)(C2=O)[C@@H]1CC(=O)O	102569728	UKTUQKGXNWDYAI-XUYFVUDKSA-N	470.518	3.246	0	1	JGAF	
CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(CCCC(=O)OCCCCCCO)CN1C	103273871	UFZKYAMLBZGGDW-UHFFFAOYSA-N	498.024	3.084	0	1	JGAF	
COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)CNC4CC4)cc2)CC3)cc1	147329826	CGJYWDCBDNHKKU-UHFFFAOYSA-N	473.577	3.212	0	1	JGAF	
N#Cc1c(N)ncnc1N1CCC(c2nc(-c3cccc(F)c3)cn2CCN2CCCC2)CC1	219775759	DQQHLMXTQBGBKI-UHFFFAOYSA-N	460.561	3.413	0	1	JGAF	
C[C@H](/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC(=O)O	255197720	BCOCYZFBZDJHOV-MDDGVCOVSA-N	464.643	3.366	0	1	JGAF	
COc1cc2nc(C)n(-c3ccccc3Cn3cc(-c4cccnc4)nn3)c(=O)c2cc1OC	299861126	KMCRPXBUUKOZGW-UHFFFAOYSA-N	454.490	3.413	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)CO)N(C(=O)Cc2ccccc2OCc2ccccc2)C1	299885360	VJOWGNUMKLSDRG-AGILITTLSA-N	468.594	3.091	0	1	JGAF	
O=C(O)c1cc(F)cc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c12	586943736	IJGLZPKAVCBAMB-UHFFFAOYSA-N	494.932	3.011	0	1	JGAF	
C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	587068892	FNIGRQJXBMLOKG-MRXNPFEDSA-N	454.958	3.343	0	1	JGAF	
COc1ccc([C@@H]2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1	653762351	DJISGNTZXRNEQL-QHCPKHFHSA-N	485.587	3.102	0	1	JGAF	
Cc1cccnc1[C@@]1(c2cccc(Cl)c2Cl)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963218262	QONCOVKGGSQZLJ-XFAGBWLFSA-N	482.371	3.470	0	1	JGAF	
Cc1ccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC(=O)N4CC[C@H](O)C4)[C@H](O)CC[C@@H]3[C@]2(C)CO)cc1	2356321625	GJKBJBINUOJSSX-PQBUGUBDSA-N	488.625	3.081	0	1	JGAF	
COc1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ccc(F)cc3)CC2)cc1	2356673111	CIFGDFRFOUWYEP-DNRQZRRGSA-N	481.616	3.488	0	1	JGAF	
CN(C)c1ccc(C(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ccccc3)CC2)cc1	2356755330	BATUNPKYOSSWNL-FKCDAAJZSA-N	461.654	3.015	0	1	JGAF	
CN[C@H](CC(C)C)C(=O)N[C@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@H]2C1	2356825290	HRLFVPNFSNZXHU-PWIZWCRZSA-N	454.596	3.091	0	1	JGAF	
Cc1cc(C)cc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)c1	8828559	WUYGXQBFROTRSW-UHFFFAOYSA-N	457.552	3.271	0	3	JGAF	aggregator
Cc1ccc(Cn2[nH]nc3c(=O)nc(C4CCN(S(=O)(=O)/C=C/c5ccccc5)CC4)nc2-3)cc1	103743702	KMJTWMPJEZOYGT-DTQAZKPQSA-N	490.589	3.003	0	3	JGAF	
CC(C)(O)[C@H]1Cc2c(ccc(-c3coc4cc5c(c(O)c4c3=O)C[C@H](C(C)(C)O)O5)c2O)O1	13864659	BVFVJUGNDWHJBT-RTBURBONSA-N	454.475	3.020	0	1	JGAF	biogenic
CCOCCCN1CC(=O)N2[C@@H](c3cccc(OC)c3OC)c3[nH]c4ccccc4c3C[C@@H]2C1=O	15953495	ADCBRXFWDLKEHX-BWKNWUBXSA-N	477.561	3.297	0	1	JGAF	biogenic
COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(OCCOCCF)cc2)CC1	66104906	JTEPYGAPOJEYIA-UHFFFAOYSA-N	473.589	3.392	0	1	JGAF	
C[C@@H]1OCc2ncnc(N3CCN(C(=O)[C@H](Cc4ccc(Cl)c(F)c4)CC(C)(C)N)CC3)c21	66261949	ZBWCOXQCLNTPRG-DOTOQJQBSA-N	475.996	3.495	0	1	JGAF	
COc1cccc(OC)c1CNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccccc2F)n1	82160021	MXWZSPJFYOTXMD-UHFFFAOYSA-N	493.539	3.216	0	1	JGAF	
COc1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)C[C@H](Cc2ccccc2)N3)cc1	82205067	JYVBJRQXXQZZQB-QFIPXVFZSA-N	469.545	3.111	0	1	JGAF	
O=C(NCCO)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cccnc1Oc1ccccc1	82210370	ITVVKBNPBFKKJZ-GGAORHGYSA-N	467.566	3.162	0	1	JGAF	
O=C(N[C@@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@@H]21)/C(=C/c1cccs1)NC(=O)c1ccccc1	84731317	KTZBSMNIDRHAES-OYOASDFGSA-N	490.581	3.387	0	1	JGAF	
COC(=O)c1c(Cc2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(C)nc2n1-c1cccc(N)c1	95561821	TVVAITVLFFSACG-UHFFFAOYSA-N	477.542	3.057	0	1	JGAF	
O=C(C[C@@H]1C=C[C@H](NC(=O)CCN2CCCCC2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95675303	UFNCHKMEJBOGRV-KKUQBAQOSA-N	477.605	3.359	0	1	JGAF	
COC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2C1=O	95872194	UNXUVQNLDIFJJL-ZLNRFVROSA-N	460.530	3.388	0	1	JGAF	
CNC(=O)c1c2cc(C3CC3)c(N(CCCO)S(C)(=O)=O)cc2nn1-c1ccc(Cl)cc1	96174196	XIIHGNQGVILOET-UHFFFAOYSA-N	476.986	3.064	0	1	JGAF	
CO[C@]12CC3C[C@@H](C1)[C@@H](NC(=O)[C@H](C)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)[C@H](C3)C2	100066033	RHLWLLOOQKGFSE-GRZWZLNCSA-N	466.548	3.321	0	1	JGAF	
O=C(NC1=N[C@@H]2CCc3cc(O)ccc3[C@@H]2C1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1	100846119	HVTBHVAKSYJRJK-GXKKKHDSSA-N	481.618	3.494	0	1	JGAF	
COc1cc(N2C[C@@H]3CNC[C@@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	101430123	PGKJSVHLRWKLSO-IRXDYDNUSA-N	477.956	3.374	0	1	JGAF	
CCN(CC)c1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)c(OC)c1	113089269	SXFHOGVQKNJLPC-HSZRJFAPSA-N	467.545	3.414	0	1	JGAF	
Cc1cn(-c2nc(Nc3cc(C)c(OCCO)c(C)c3)ncc2F)cc1CN1CC[C@@H](O)C1	115869366	OSONANZITXBMIW-HXUWFJFHSA-N	455.534	3.013	0	1	JGAF	in-vitro
O=C(NC[C@@H](C(=O)NO)N1CCCCC1)c1ccc(OCc2cc(Cl)nc(Cl)c2)cc1	116372128	JZGAMBBGGHNFGW-KRWDZBQOSA-N	467.353	3.057	0	1	JGAF	
C[C@H](CO)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	118924728	CPKBPCHJXMSTOE-NBWYCZCMSA-N	452.676	3.353	0	1	JGAF	
CCc1cc(-c2nnc(-c3cc(C)nc(CC(C)C)c3)o2)cc(C)c1OC[C@@H](O)CNC(=O)CO	140008279	YXASICNBHLZWMZ-QFIPXVFZSA-N	482.581	3.025	0	1	JGAF	
CN(C)S(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N)CC2	143034600	BROVLNRBRMEFNH-RXVVDRJESA-N	472.438	3.368	0	1	JGAF	
Cn1cc(-c2cc(C(=O)N3CC[C@@H](CO)C3)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1	144833287	SIAYIOGQOIUJHM-FATZIPQQSA-N	457.452	3.320	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(C[C@@H]4CCN(c5cccc(OC)c5)C4)c3)nc2n(CCC)c1=O	149717393	RUSFRAOTJXNSMU-GOSISDBHSA-N	491.596	3.105	0	1	JGAF	
C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCCC1)c1ccc(CNS(C)(=O)=O)cc1	169703311	YEVUHVYKRDXVSZ-HNNXBMFYSA-N	484.544	3.170	0	1	JGAF	
O=C(O)CCCCCCCOc1ccc(NC(=O)[C@@H]2C(=O)N[C@@H](Cc3ccc(O)cc3)C2=O)cc1	169717323	KURYDYHBAXJYPT-JTHBVZDNSA-N	482.533	3.061	0	1	JGAF	
CO[C@H]1CO[C@H](c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnn2C)CC[C@H]1N	216886567	LJNAHNRMZXPSTO-COXVUDFISA-N	463.510	3.268	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1	299877738	HUWDIHVMQKHVBV-BMKKDBSJSA-N	464.606	3.291	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)c(C)c(C)c3[nH]2)[C@H](C)O)cc1	586938206	OVQGWBNTZODFSU-KPZWWZAWSA-N	468.373	3.351	0	1	JGAF	
CS(=O)(=O)Nc1ccccc1Cc1nc2c(Br)cnc(Br)c2[nH]1	586949960	JKRGJZVHEYBNBG-UHFFFAOYSA-N	460.151	3.445	0	1	JGAF	
COc1cc2c3c(c1)O[C@@]1(c4ccccc4C(=O)c4cccc(N5CCNCC5)c41)[C@@H](C2)C3=O	587444894	SCYQJVOZBUYXMP-KMRXNPHXSA-N	452.510	3.340	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)N(C)CC(=O)O)cc2)N1	587839886	JCLKEPIXUOMEBX-MPBGBICISA-N	485.375	3.091	0	1	JGAF	
COC(=O)C1=NN(c2ccc(OC)cc2)C=C[C@@]12c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21	962664741	KJYHGYNXDVAQLC-KAYWLYCHSA-N	486.528	3.100	0	1	JGAF	
CC(=O)Oc1ccc([C@@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1OC(C)=O	963150206	QVEHIHCPUCOLPX-MAUKXSAKSA-N	476.507	3.330	0	1	JGAF	
CCCCC[C@@]1(CP(=O)(OCC)OCC)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963212501	FUVJUNFEDJXGDA-NPPFBWRTSA-N	466.519	3.209	0	1	JGAF	
N[C@@]12C[C@H]1CN(c1ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc1-c1cc[nH]n1)C2	1772609933	QSWKBWJSTOMYGX-RNODOKPDSA-N	460.872	3.429	0	1	JGAF	
O=S(=O)(c1ccc(-c2ccc3[nH]ccc(=Nc4ccc5nn[nH]c5c4)c3c2)cc1)N1CCOCC1	1772651852	OWHAYKXQTXQQAE-UHFFFAOYSA-N	486.557	3.360	0	1	JGAF	
COCc1nnc(N2C[C@@H]3COC[C@]3(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1	1857604227	XYZWCVWGQUACKI-JLCFBVMHSA-N	459.909	3.014	0	1	JGAF	
CCN1Cc2cccc(C(=O)N[C@@H](CCCNC(=N)CF)c3nc4ccccc4n3C)c2C1=O	1857759092	WLWMBLJEVHOQRA-IBGZPJMESA-N	464.545	3.337	0	1	JGAF	
COC(=O)[C@@H]1[C@@H]2C(=O)[C@H](C)CC[C@]3(C)OC(=O)C(OC)=C(C(C)C)[C@@H]3CC=C(C)[C@H]2O[C@@]1(C)O	2356322919	DHYUORJOPDCJCU-OHXPYZHYSA-N	478.582	3.323	0	1	JGAF	
C[C@@H](CO)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)C[C@H](O)[C@H](O)C[C@@H]1C[C@H]3O	2356509210	HULTZIXIJZAWNK-KTYYRCIKSA-N	452.676	3.353	0	1	JGAF	
CN(C)c1ccc(NC(=S)N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3Nc2nccc(-c3cccc(F)c3)n2)cc1	2356840710	MTPPARJONXLWAE-ODAXIHTASA-N	494.596	3.282	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1	4077247	BRGGMZKQGQFAKM-KCZVDYSFSA-N	472.948	3.422	0	1	JGAF	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)C(=O)[C@]31C	15955392	FBNICBOQSVVXBF-IKIGVNKISA-N	452.555	3.295	0	1	JGAF	biogenic
Cc1cc(/C=C/C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(C)n1-c1nccs1	24767735	MNXMUNMOXWCNAY-DORXLWPQSA-N	478.574	3.075	0	1	JGAF	
C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@@H]1N=C(c2ccc(C(N)=O)cc2)c2ccccc2N(C)C1=O	27331765	XVYHWQOGORTPLY-MQNRADLISA-N	490.510	3.199	0	1	JGAF	
COCC(=O)N1CCN(Cc2ccc3[nH]c(-c4cc5cc(-c6cn[nH]c6)ccc5[nH]c4=O)cc3c2)CC1	28604270	ILLUPUCDIYNDAX-UHFFFAOYSA-N	496.571	3.357	0	1	JGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)N2CCCCC2)cs1	82071176	MECQGLZWXGGDSC-LJQANCHMSA-N	490.651	3.147	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCc1ccccc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95687199	LFNIRAIRWDCZQU-YPCDYVTLSA-N	497.636	3.320	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C	95689576	DJUMVAZPGRPTOB-CKJXQJPGSA-N	460.600	3.108	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C)[C@@H](C)CO3)cc1	95691392	NCKJLHVNZDVZFX-YTZAWJCFSA-N	469.582	3.383	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)Cc1cccnc1	95702060	IINQSCAGDTZQOV-RLSLOFABSA-N	496.633	3.044	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95710096	JFHVJEMAJAKKSY-JLHGSKIFSA-N	478.586	3.130	0	1	JGAF	
OCC1CCN(c2ncc(N3CCCCC3)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1	96168770	MCYVOCMLEVOMLL-UHFFFAOYSA-N	474.609	3.491	0	1	JGAF	
CCCN(CCN1CCN(c2ccccc2OC)CC1)[C@H]1CCc2cc3[nH]c(=O)[nH]c3cc2C1	96923983	IPIVRQVYRNSMML-QFIPXVFZSA-N	463.626	3.256	0	1	JGAF	
NC(=O)[C@]12CC3C[C@@H](C1)[C@H](OC(=O)N1CC[C@H](Nc4ncccc4C(F)(F)F)C1)[C@H](C3)C2	101371330	SBCGRJJTBCEEND-VXHTXLTKSA-N	452.477	3.403	0	1	JGAF	
CC(C)N1CC[C@](Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)c3cn(C)cn3)c2)C1	114260814	RJMXPCSRWXTANQ-AREMUKBSSA-N	482.650	3.372	0	1	JGAF	
CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN4CCC[C@H]4C3)c2O)c(=O)c1=O)c1ccc(C)o1	144200648	KFIRCJNMWFJRFZ-FUHWJXTLSA-N	478.549	3.117	0	1	JGAF	
C[C@H]1COc2cc(-c3cc(-c4ccc(S(=O)(=O)N(C)C5CC5)cc4)cnc3N)ccc2C(=O)N1	203859077	GWIOKJCQVZAZJK-HNNXBMFYSA-N	478.574	3.291	0	1	JGAF	
CC(=O)Oc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]12	238731966	HNAUOWNXZCSLRO-BVOVODAKSA-N	472.534	3.483	0	1	JGAF	
CC(=O)[C@@H]1[C@@H](O)C[C@@H]2[C@@](C)([C@H]1C(=O)O)[C@H](O)C[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)CCC[C@@]21CO	238732283	BJEROVNCTOPFLX-KRCADPEKSA-N	450.616	3.265	0	1	JGAF	
CN(C[C@H]1C[C@@H](C2=N[C@H](c3cccc(OCc4ccccc4)c3)[C@@H]3C(N)=NC=CN23)C1)N1CCNCC1	253659050	GUDFNEWEEHZYCE-YLXXEMJTSA-N	499.663	3.010	0	1	JGAF	
CCOC(=O)c1ccc2nc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586940969	ASSAUOAHAAYJBG-UHFFFAOYSA-N	452.536	3.437	0	1	JGAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(C(F)(F)F)cc(F)cc4[nH]3)cc2)CC1	586956512	MOESXEZMCYINLQ-UHFFFAOYSA-N	470.448	3.241	0	1	JGAF	
Cn1nc(-c2nc3cc(F)cc(Br)c3[nH]2)c(I)c1C(=O)O	587180536	UJFNGFZNSWTKGZ-UHFFFAOYSA-N	465.020	3.168	0	1	JGAF	
Oc1nc(O)c(I)c(-c2nc3cc(Br)cc(Cl)c3[nH]2)n1	587182115	LLIRKGODFSPHNG-UHFFFAOYSA-N	467.448	3.452	0	1	JGAF	
COCCCNC(=O)C1=C(N)Oc2ccccc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	587758571	YGBSJMLFRQINBY-NPMABZOXSA-N	490.373	3.081	0	1	JGAF	
NC(=O)[C@H]1CCCN1CCOC[C@@H]1[C@H]2CN(c3ncnc4scc(-c5ccccc5)c34)C[C@H]21	653762213	DKNPTUZVJGECMN-XODKDNOYSA-N	463.607	3.007	0	1	JGAF	
CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@]12NCCc1cnc3c(OC)cccc3c12	963027897	APADOGYLDGPANQ-WNCULLNHSA-N	459.546	3.196	0	1	JGAF	
O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)Nc1nc2ccccc2s1	1857585818	ARURBRHUAUBTPC-UHFFFAOYSA-N	499.596	3.302	0	1	JGAF	
CC1=C[C@H](CN2CCN(c3cnccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1	2356301026	RUVREEIVQQWMPY-BDTNDASRSA-N	476.629	3.479	0	1	JGAF	
CC[C@H](C)C[C@H](C)C=C(C)[C@@H]1O[C@H](c2c(O)c([C@@H]3C[C@H](O)[C@H](O)[C@H]3O)cn(C)c2=O)CC=C1C	2356698615	FKSBRAYYHPBCEM-USPFOFBMSA-N	475.626	3.456	0	1	JGAF	
C[C@@H]1CN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6C(=O)CC(C)(C)O5)C(C)(C)[C@H]3C[C@@]2(C1)C(=O)N4C	2356791515	IQJMIHBSMIPBRL-MWIAQORTSA-N	477.605	3.362	0	1	JGAF	
CCCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)O1	2356874565	YWZYQEKTLXCTBB-NXLVEIQXSA-N	467.651	3.085	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc2ncc(Br)cc2C1=O	61921762	QITFFKXBMURUER-VCBZYWHSSA-N	491.386	3.228	0	3	JGAF	
COc1ccc(-n2nnnc2[C@@H](c2ccccc2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1	72138154	QVVJIIHJFBWLKS-RUZDIDTESA-N	495.587	3.189	0	3	JGAF	
CC(C)c1ccc(C(=O)N[C@H]2[C@@H](C)O[C@@H](n3cnc4c(NC5CCCC5)ncnc43)[C@@H]2O)cc1	13473183	VFWUBMBJELPDPS-QZQLUZMSSA-N	464.570	3.381	0	1	JGAF	
CC(C)(N)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3CNC(N)=O)cc2)C1=O	13555363	RHDDWCXSTHIFMH-XMMPIXPASA-N	499.615	3.223	0	1	JGAF	
COc1cc([C@H]2Oc3cc4oc(-c5ccc(O)cc5)cc(=O)c4c(O)c3O[C@H]2CO)ccc1O	14693293	OYFVDHDIURCUPX-XUZZJYLKSA-N	464.426	3.459	0	1	JGAF	biogenic
Cc1cc(/C=C/C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c(C)n1-c1nccs1	24767753	MNXMUNMOXWCNAY-VQKOGROQSA-N	478.574	3.075	0	1	JGAF	
O=C(O)CSCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2ccc(OC(F)(F)F)cc2)ccc1=O	25408206	SOQLXNZEGIJOSO-HIFRSBDPSA-N	482.480	3.177	0	1	JGAF	biogenic
COc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2ccc(-c4ccccc4CN(C)C)c(=O)n2C3)cc1	25411647	FLLVSOMAVOPZRC-CTNGQTDRSA-N	493.629	3.394	0	1	JGAF	biogenic
COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(C(=O)NCC(C)(C)N)cc13)CC2	28878066	JYEPTVGXWUQMKF-UHFFFAOYSA-N	467.566	3.484	0	1	JGAF	
COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCN(C)C)c4)c3n2)cc(OC)c1OC	34560899	OFIQREIMBNVWKL-UHFFFAOYSA-N	490.564	3.481	0	1	JGAF	
COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)nc2)cc(C(=O)Nc2cnc(C)cn2)c1	34883954	LMXKBMHONVYAKI-KRWDZBQOSA-N	477.521	3.484	0	1	JGAF	
CCOc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N([C@@H](C)CC)[C@@H](C(=O)NC4CCCCC4)[C@]34C=C[C@H]2O4)cc1	36066326	CXJJGYOUJQKEMP-ZQCNBHKRSA-N	495.620	3.422	0	1	JGAF	
C[C@@H](C[C@@H](O)CC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	40164272	OXSBBBPDYVCAKC-MHFDEYFTSA-N	452.676	3.496	0	1	JGAF	endogenous,in-man
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)Cc1ccccn1	95728384	AGFVFFRRZABBNN-ZYLNGJIFSA-N	496.633	3.044	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H]1CN(C)C	95854213	RKKXJKOURJKNHL-XCGNWRKASA-N	458.534	3.251	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)CC1CC1	95856741	OSDYIDHMEFCWIS-LGVUCKNBSA-N	493.648	3.359	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1	95899394	SOFODFVVHKCIKE-NROSNUSPSA-N	457.571	3.194	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1cc2ccccc2[nH]1	100406064	ZEEBNGDATDEKFQ-PQNGQFLHSA-N	473.529	3.257	0	1	JGAF	
CCN1CC(N2C[C@H](C(C)C)N(c3ccn4ncc(-c5ccc(-c6nc[nH]n6)c(F)c5)c4n3)C2=O)C1	116186197	WPOULWQDICXWCJ-OAQYLSRUSA-N	489.559	3.291	0	1	JGAF	
CN(CC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	140410851	GLXHNAZMDCSTOV-XMMPIXPASA-N	457.525	3.312	0	1	JGAF	
CN1CCN(c2cccc(Nc3nc4c(-c5ccc(N(C)S(C)(=O)=O)cc5)cccn4n3)c2)CC1	146996721	VJWKJEUKWZKPGG-UHFFFAOYSA-N	491.621	3.288	0	1	JGAF	
NC1CCN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc4c(c3)OCCN4)c(F)c2)CC1	224775791	SJEAICWBZBYDKN-UHFFFAOYSA-N	468.554	3.471	0	1	JGAF	
O=C(c1csc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)c2cccs2)CC1	299833581	QLYSARPMVZIZST-UHFFFAOYSA-N	464.572	3.235	0	1	JGAF	
O=C(c1ccc2cccnc2n1)N1CCN(Cc2ccc(I)cc2)CC1	473090276	NWYYAGYVTLIPJS-UHFFFAOYSA-N	458.303	3.192	0	1	JGAF	
COC(=O)c1ccc2nc(-c3ccccc3C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)[nH]c2c1	586932560	BHAMURJPMQWVBZ-UHFFFAOYSA-N	492.513	3.094	0	1	JGAF	
O=S(=O)(NCc1nc2cc(Br)cnc2[nH]1)c1ccc(Br)s1	586942936	RODGOAPLCRKKQK-UHFFFAOYSA-N	452.153	3.023	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)[C@H]3CN4CCC[C@@H]4CO3)c(=O)c3ccccc23)cc1OCC	587670907	VKTPJTBJJPJVIQ-WZONZLPQSA-N	463.534	3.364	0	1	JGAF	
CCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587762325	SLIKKOIMBFFKRU-UFAGZECESA-N	457.340	3.359	0	1	JGAF	
Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2	653689066	XLKQPUKMAZZKTF-UHFFFAOYSA-N	490.608	3.410	0	1	JGAF	
CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@@]12c1c(ccc(OC)c1OC)C[C@@H](C)N2C	962642482	VSKPGJQAPSLJLP-SKDDIYDISA-N	458.580	3.059	0	1	JGAF	
CCc1nc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2c1c(C(F)(F)F)cn2CCCCO	1772577102	REQJCGVCRHWOTJ-QVKFZJNVSA-N	482.547	3.430	0	1	JGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCCN(S(C)(=O)=O)CC4)cc3n2)cc1Cl	1857598249	GUXLSPJJGRIKDN-UHFFFAOYSA-N	464.975	3.144	0	1	JGAF	
O=S(=O)(Nc1ccc([C@@]2(O)CSC(=S)N2Cc2cccnc2)cc1)c1c[nH]c2ncccc12	1857748095	WZGRYTNUMHEWKZ-QFIPXVFZSA-N	497.627	3.438	0	1	JGAF	
O=C(O)C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	2356304593	TUPXGOFVOFZICT-GBAJDQEWSA-N	481.568	3.050	0	1	JGAF	
COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)c2cccc(Cl)c2)c1	198217996	ZUSUNOMNJDDKSN-VXKWHMMOSA-N	469.969	3.261	0	3	JGAF	
COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccccc3F)oc12	2428015	RONGYSLWPOUHLJ-NHCUHLMSSA-N	452.482	3.484	0	1	JGAF	
CCc1ccccc1NC(=O)CN1C(=O)[C@@H]2CCCN2c2ccc(S(=O)(=O)N(CC)CC)cc21	8602804	TYFFYJLMHNMNNG-QFIPXVFZSA-N	484.622	3.234	0	1	JGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(CC1CC1)[C@H](C)C(=O)NCCCc1ccccc1	13735497	FSTJDHFKDBURPU-NLFFAJNJSA-N	451.611	3.255	0	1	JGAF	
CCC(C)(C)C(=O)O[C@@H](C[C@@H](C)CO)[C@H]1[C@@H](CC[C@@H]2C[C@@H](O)CC(=O)O2)[C@@H](C)CC[C@H]1O	26502760	BBJHGQSAVYWHGJ-PDHGQXRRSA-N	456.620	3.223	0	1	JGAF	
O=C(O)/C=C/C/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1	28474274	WRRHRVVDAYOUIP-VKQYQBCJSA-N	456.457	3.336	0	1	JGAF	
COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1SCCN(C)C)NC2	58592418	RTMJVESPPUPIMR-JOCHJYFZSA-N	451.596	3.392	0	1	JGAF	
C[C@H]1Cc2ccccc2S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1	72125164	VVKDKOMJDFZAIT-YUXAGFNASA-N	474.623	3.366	0	1	JGAF	
CCN1CCN(c2nc(NCCc3ccc(OC)cc3)c3cc(OC)c(OC)cc3n2)CC1	82132112	IVARGFIABDRAQL-UHFFFAOYSA-N	451.571	3.452	0	1	JGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C(C)C	82166713	ZPCIIWFBXWKTLW-DNQXCXABSA-N	486.657	3.201	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CCCC1)CC31CCN(C(=O)CN(C)C)CC1	95665899	ABUIBGXOOUGXPN-DEOSSOPVSA-N	482.669	3.148	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)c1ccccn1	95731997	HJKYHUWIGCJTPR-IXFSTUDKSA-N	464.566	3.036	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccccc1)CC31CCN(C(C)=O)CC1	95865879	GNLHWDMWGBPEID-HSZRJFAPSA-N	461.562	3.256	0	1	JGAF	
CCC(=O)N1CCC2(CC1)CN(CC1CCOCC1)[C@H](CO)c1c2c2ccc(OC)cc2n1C	95868598	KGNAXROHCOCQSE-HSZRJFAPSA-N	469.626	3.233	0	1	JGAF	
CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1CC(=O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1	103294069	CINGBGJIAQYWBP-PFKOEMKTSA-N	466.534	3.301	0	1	JGAF	
O=C(c1nn(-c2cccc(-c3ccncc3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1	112941829	JXIVPCDJNLIENJ-UHFFFAOYSA-N	486.553	3.361	0	1	JGAF	
O=C(C[C@H]1CCOC1)N1CCC[C@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1	166856156	WCRWZAGXGQAXKF-JPYJTQIMSA-N	450.539	3.426	0	1	JGAF	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)[C@H]2CCCC[C@H]2C1=O	169304850	QHMKMDHYRMSXBC-PVIWCNJMSA-N	452.551	3.179	0	1	JGAF	
COC(=O)c1cc(OCCOc2ccc(NC(=O)Cc3ccccc3)cc2)cc(C(=O)OC)n1	169327760	RDQVGUZGOFBYQO-UHFFFAOYSA-N	464.474	3.294	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)[C@@H](O)c1ccc(Cl)cc1	169360821	BSAMHYVTBLABFF-ZZTDLJEGSA-N	470.953	3.280	0	1	JGAF	
O=C1C(=O)N(C[C@H](CO)NCCCCNc2ccnc3cc(Cl)ccc23)c2ccc(F)cc21	299833093	NWZCIGVUGVRGTG-QGZVFWFLSA-N	470.932	3.399	0	1	JGAF	
CCO[C@@]12C[C@H]3[C@@H](CC[C@H]4[C@@]5(C(=O)OC)CCC[C@@]34[C@H](OC)O[C@@H]5OC)[C@@H](C)C1=CC(=O)O2	473146952	DWKJKUNLLVLOGB-NOJWYAPQSA-N	464.555	3.190	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)CN3CCN4CCC[C@@H]4C3)c(=O)c3ccccc23)cc1OCC	587670200	QAIJRLUWRGGOFC-HXUWFJFHSA-N	476.577	3.281	0	1	JGAF	
CS(=O)(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	653783605	BBXNGAWBCKLXPW-MRXNPFEDSA-N	450.524	3.074	0	1	JGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1[C@H](C)C1CCCC1	961789181	RJORGJNKVIWKRJ-XRNKBYASSA-N	477.605	3.246	0	1	JGAF	
CC(=O)c1ccc2c(c1)[C@@]1(COC[C@H]1NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962630579	SDXPMXHIGSQTTO-OSWQYVSFSA-N	490.553	3.254	0	1	JGAF	
N[C@H](CC[C@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21)C(=O)O	963198057	VDTDTJRJPNGPCP-MBOZVWFJSA-N	456.848	3.393	0	1	JGAF	
C[C@H]1CN(c2n[nH]c3cc(NC(=O)N[C@@H](c4ccc(F)cc4)C(C)(C)O)ncc23)C[C@@H](C)O1	1772587166	VCUZPURGIKJDPM-MNVSYLFESA-N	456.522	3.344	0	1	JGAF	
Cc1cnc2c(N)c(C(=O)NC[C@H](C)c3cc(F)c(N4C[C@@H]5CC[C@H](C4)N5)cc3F)sc2n1	1857545954	PJVZYGZSOPQNCU-FPMFFAJLSA-N	472.565	3.334	0	1	JGAF	
CN(C)CCn1cc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)cn1	1857558230	JGKCBXMHIQSQHJ-UHFFFAOYSA-N	472.553	3.190	0	1	JGAF	
COc1ccc(Cn2c(=O)c(C(=O)NCCc3ccc(O)c(OC)c3)cc3c(N)cccc32)cc1	1857748025	BNJCGEJYTHYCFC-UHFFFAOYSA-N	473.529	3.327	0	1	JGAF	
C[C@]1(O)CCN(S(=O)(=O)c2ccccc2)[C@H](c2cccs2)[C@H]1NC(=O)c1ccccc1	2356752532	WJXYWADCVXNHLF-XPNTWCBSSA-N	456.589	3.433	0	1	JGAF	
CC(C)C[C@@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N[C@H]1CCCc2ccccc21	6577208	NPXLKOSCHJDLOI-VQTJNVASSA-N	471.579	3.018	0	3	JGAF	aggregator
C[C@@H]1CCCN(C(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)C1	8661641	NJCMXCYVKKIFPQ-CQSZACIVSA-N	483.428	3.171	0	1	JGAF	
N=C(N)c1ccc(NC(=O)c2ccc3c(c2)CN(CCc2ccccc2)C(=O)[C@@H](CC(=O)O)N3)cc1	13558907	NGJVQDDXILMUHF-HSZRJFAPSA-N	485.544	3.063	0	1	JGAF	
O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1	13778470	WLJNZEMUQWWHSY-JOCHJYFZSA-N	463.515	3.394	0	1	JGAF	
CC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ncccn4)CC3)c(OC(F)F)c21	26834573	WAYGBHIIBOZNMN-UHFFFAOYSA-N	477.443	3.138	0	1	JGAF	
COc1ccc(C[C@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccc(OC(F)(F)F)cc1	27563792	JMYGHBZNVBXEOS-MRXNPFEDSA-N	454.426	3.418	0	1	JGAF	
N#Cc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ccc(F)cc3)CC2)c1	43527407	FZYHOUIUYMBYBF-TVZXLZGTSA-N	476.600	3.351	0	1	JGAF	biogenic
COc1cc(C(=O)O[C@@H]2CN(C)CC[C@@H]2c2c(O)cc(O)c3c(=O)cc(C)oc23)cc(OC)c1OC	49013690	HVKVOCXJBCFWGR-YCRPNKLZSA-N	499.516	3.183	0	1	JGAF	biogenic
NC(=O)CN1CCN([C@H](C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)CC1	71317741	UGUNZFXLWZMNPD-VWLOTQADSA-N	490.991	3.354	0	1	JGAF	
CC(=O)N1CCC(Nc2ncc(C(=O)NC3[C@H]4CC5C[C@@H]3CC(O)(C5)C4)c(C3CCCC3)n2)CC1	95578196	RKZHFFSUFNRVLK-RGDLUZSSSA-N	481.641	3.226	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCC(F)(F)F)C[C@H](C)[C@H](OC)CN(C)C2=O	95691602	KMNKNOWYKUKVAH-TWOQFEAHSA-N	489.535	3.030	0	1	JGAF	
COc1ccc(CN2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccccc4Cl)CC[C@H]32)cc1	95886913	FMGCLGUGILVTAF-OAUWFCSDSA-N	489.012	3.164	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccccc3OC)O[C@@H]1CO2	95888276	KGUCAGORRZVSHX-DHJUGAMNSA-N	481.549	3.453	0	1	JGAF	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCc3ccccc3)O[C@H]1CO2	95891615	HUHJPZCCOOOXGB-PWWKTKHKSA-N	493.604	3.411	0	1	JGAF	
COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1Cn1c(O)c4nc5c(OC)c(OC)c(OC)cc5c-4c(c13)C2=O	101238915	XTLYPTMEMNGTBE-AFNXNYLOSA-N	489.484	3.160	0	1	JGAF	
C[C@@H](NC(=O)[C@@H]1C[C@H](N)CN1C(=O)Nc1cn(C(N)=O)c2ccccc12)c1cccc(Cl)c1	143948401	FUYHGAXBZJVZTC-PSGMQZRDSA-N	468.945	3.032	0	1	JGAF	
Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(O[C@@H]4COCC[C@@H]4O)ccc3F)nnc12	145786022	JBYJYVLGBGPXJL-JKSUJKDBSA-N	463.391	3.334	0	1	JGAF	
O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2ccccn2)CC1	169029335	LNFRMPJWRZFBPR-KJYTXNCISA-N	470.617	3.436	0	1	JGAF	
C[C@H]1C[C@]2(OC(=O)/C=C/c3ccccc3)C(=O)[C@@]3(C)[C@H]4[C@H](CC[C@@]3(C)[C@H](O)[C@H]2[C@H]1O)C(C)(C)[C@@H]4O	255214292	GYAAJCZJHMMJNM-AWZHKKSRSA-N	482.617	3.382	0	1	JGAF	
CC(=O)O[C@@H]1OC(=O)C=C1[C@H](O)C[C@@H]1[C@](O)(CO)CC[C@H]2[C@@]1(C)CC[C@@H]1C(C)(C)CCC[C@]12C	257523879	QNZZHRCSGTYEAW-XVZLQHIDSA-N	478.626	3.492	0	1	JGAF	endogenous,in-man
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC	299882347	PNEMPZOADKXBQF-ZKZIVCHGSA-N	484.593	3.027	0	1	JGAF	
CC(=O)c1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCN(C)C)cc1	474608574	MQYCAQRJZBISJQ-QVQNZMNRSA-N	461.672	3.485	0	1	JGAF	
CCOC(=O)c1cc(Br)c2[nH]c(COc3ccc(S(=O)(=O)N(C)C)cc3)nc2c1	586931613	GTPVPJNNVJMALU-UHFFFAOYSA-N	482.356	3.331	0	1	JGAF	
O=C(c1ccc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c2c1)N1CCN(CCO)CC1	587116010	JNZLEAMRITXZNB-UHFFFAOYSA-N	498.303	3.156	0	1	JGAF	
COC(=O)CC(CC(=O)OC)(C(C)=O)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587808996	PPOJMCQXTCPSGJ-JEOXALJRSA-N	458.324	3.039	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCCO3)N[C@H](C)Cc2ccc(F)c(Br)c21	587836460	VKPOKXLEQRZZRT-IPQOISQHSA-N	478.314	3.269	0	1	JGAF	
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC2(CC1)N[C@H](C)Cc1ccc(F)c(Br)c12	587841026	PACXKZKLAKJNAZ-LLVKDONJSA-N	471.396	3.142	0	1	JGAF	
N[C@]12C[C@@H]1CN(c1ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc1-c1cncnc1)C2	1772619365	CIDAJARBKHABRA-VFNWGFHPSA-N	456.428	3.227	0	1	JGAF	
OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@H](NCc2ccc(Cl)cc2)C[C@H]1O	2356294094	OBALOADZUUPQJX-CJRSTVEYSA-N	453.970	3.399	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](O[C@]2(C)CC[C@H](O)[C@]3(C)CC=C(C(C)C)C[C@H]23)O[C@H](C)[C@@H](O)[C@@H]1O	2356321916	FHKILVGZXHQHED-GUBRDFDPSA-N	466.615	3.260	0	1	JGAF	
CC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@H]2CC(=O)Nc1nccs1	2356531068	YLGCKPMLGBXTBE-QHIMQWQTSA-N	464.613	3.002	0	1	JGAF	
CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](OC(=O)C=C(C)CC(=O)OC)[C@H](O)C[C@H](C)[C@@H]2[C@@]1(C)C(=O)CCO	2356814055	BXCOZAAJEASKNU-RCUGGZRRSA-N	464.599	3.231	0	1	JGAF	
CCCCCC(=O)N1C[C@@]2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)C[C@@H]1C(N)=O	8694114	UOSOKQVELGPDOC-ATIYNZHBSA-N	462.550	3.469	0	3	JGAF	
CCOC(=O)N1CCC(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3ccc(C(C)C)cc3)[C@H]4C2=O)CC1	250476827	QSOIAUVXBABMLN-ZUVQJFRASA-N	467.566	3.151	0	3	JGAF	
COc1ccc(CN[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1	776666	DTFIJIUKXBRGHY-YADHBBJMSA-N	451.567	3.486	0	1	JGAF	
O=C(c1cc2c(s1)CNCC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1	13584077	SDCRNYDSRKACCK-UHFFFAOYSA-N	476.023	3.347	0	1	JGAF	
NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Br)cc3)c(Cl)c2)c1N	26733883	HOLYJNVHAMTRJL-UHFFFAOYSA-N	469.126	3.308	0	1	JGAF	
CC/C=C/C/C=C/C/C=C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	28631461	RWLDHKGRPLNPBN-DPAVNTHSSA-N	494.654	3.203	0	1	JGAF	
CC(C)CCNCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1	36349157	NDRKKYKATHSGMT-UHFFFAOYSA-N	468.627	3.459	0	1	JGAF	
COC(=O)CNC(=O)c1ccc(OC[C@H]2COc3ccccc3O2)cc1-c1ccccc1OC	49014683	IVRPNANXZPTBCN-SFHVURJKSA-N	463.486	3.484	0	1	JGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1[C@@H](C)CC	82166152	VFQYVXVHICTCHI-TUACAJSNSA-N	486.657	3.201	0	1	JGAF	
O=S(=O)(c1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2	95599375	LVICBAVDXUVLQS-SGIRGMQISA-N	482.533	3.092	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CC1CCOCC1)C[C@H](C)[C@H](OC)CN(C)C2=O	95687145	RCCAWNPKHJWALP-XLNZFTOWSA-N	475.630	3.268	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@@H](C)CN[C@@H](C)CO3)c1	95693389	OOHQDHOXZWVAAU-QQMNAOGKSA-N	455.555	3.041	0	1	JGAF	
CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H]1C	95793966	YIYNHBKARVHKQG-YZZKKUAISA-N	488.629	3.493	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1	95888500	IHIFMMPXQNCHIO-WPYKKVEZSA-N	483.540	3.375	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccn1	95901365	NEIYJWUOHWDBGR-YXOQKGKWSA-N	494.592	3.237	0	1	JGAF	
COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CCn2cc(-c3ccccc3OC)nn2)O[C@H]1CO	95906600	RQHBGYFBWJICEJ-REIDKSKDSA-N	481.553	3.083	0	1	JGAF	
COc1c(C(C)(C)C)cc(-c2ccc[nH]c2=O)c2ncc(N3CC[C@H](CNS(C)(=O)=O)C3)cc12	98208110	QFGZCAFYEYRDGG-MRXNPFEDSA-N	484.622	3.272	0	1	JGAF	in-vitro
COc1cc(C(=O)NC2C[C@H]3CCC[C@H](C2)N3CC(=O)Nc2ccccc2)cc(OC)c1OC	100433532	GBPZEGDRVCGMTG-NHCUHLMSSA-N	467.566	3.466	0	1	JGAF	
CN1CC[C@]23CC(=O)CC[C@@H]2[C@H]1Cc1ccc(C(=O)NCCc2nc4ccccc4[nH]2)c(O)c13	148042816	VCOJRXQHJIVTBO-ZHCYEPILSA-N	458.562	3.108	0	1	JGAF	
COc1cc(-c2cc(=O)c3c(OC(C)=O)c(OC)c(OC(C)=O)cc3o2)ccc1OC(C)=O	238775321	OANZFIHWPCDBJE-UHFFFAOYSA-N	456.403	3.253	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@H]2[C@H]2c4cc(C)ccc4CCN2C3=O)cc(OC)c1OC	253678000	QSQVKKFKZQGQFF-SXWKCWPCSA-N	478.545	3.093	0	1	JGAF	
CCc1ccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1	586938609	WXXYQLLBYHUBOY-QGZVFWFLSA-N	455.989	3.233	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)NCCC(=O)O)cc2)N1	587842276	TXSPPGKMXXJNEW-ODXCJYRJSA-N	485.375	3.139	0	1	JGAF	
O=C(O)Cn1cc(-c2cccc(NC(=O)[C@H]3CCCN(C(=O)OCc4ccccc4)C3)c2)nn1	653819569	BKUZECOHNGWTDM-IBGZPJMESA-N	463.494	3.017	0	1	JGAF	
O=C(NCc1cccnc1)c1cc([C@]2(c3ccccc3)N[C@H](C(=O)O)Cc3cccc(F)c32)c[nH]1	962894305	IPLUYNZSNORTNI-HOFKKMOUSA-N	470.504	3.370	0	1	JGAF	
COCOCC[C@H](NC(=O)OC(C)(C)C)[C@]1(CF)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962966884	BAACJPZJADQUSB-GXZWQRSESA-N	496.910	3.286	0	1	JGAF	
Cc1ccc(OC(F)F)c([C@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)n1	963669950	WQLHVNAYHMXFPE-ONTIZHBOSA-N	497.498	3.113	0	1	JGAF	
CCCCS(=O)(=O)N[C@H](Cc1ccc2cc(OCc3ccc(C(=N)N)cc3)ccc2c1)C(=O)O	1772619045	BSAVNVGHJCPJAT-HSZRJFAPSA-N	483.590	3.418	0	1	JGAF	
O=C1C(=O)N(CCN2CCN(NCc3cccc(Cl)c3Cl)CC2)c2ccc(Cl)cc21	1772622980	JDFPHGZCGBYHQY-UHFFFAOYSA-N	467.784	3.499	0	1	JGAF	
C[C@]1(O)CCN(S(=O)(=O)c2ccccc2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1	2356752529	WJXYWADCVXNHLF-FUDKSRODSA-N	456.589	3.433	0	1	JGAF	
CC[C@@H](C)N1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccco3)CC2)CC1	20239657	OYGCTOOVQVTTTR-LKGOPFMKSA-N	490.626	3.090	0	3	JGAF	
O=C(NC[C@@H]1CCCO1)C1=CC2=N[C@H](c3ccc(Br)cc3)C[C@@H](C(F)(F)F)N2N1	100526051	GFXQGIZSAJIWBO-DZKIICNBSA-N	473.293	3.223	0	3	JGAF	
COc1c(OC(C)=O)c(OC(C)=O)cc2c1-c1ccc(SC)c(=O)cc1[C@H](NC(C)=O)CC2	5618708	AXTUXMYJCHPLDP-GOSISDBHSA-N	471.531	3.418	0	1	JGAF	
COc1ccc([C@H](OC(C)=O)[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(C=O)c1OC	14612471	JUUOWVIBIPDOSQ-UNMCSNQZSA-N	457.479	3.087	0	1	JGAF	biogenic
COc1cccc(C(=O)N2CCC[C@H](c3nc(SCCN4CCOCC4)ncc3C)C2)c1	23129795	DFMAKBLTLXDUAQ-FQEVSTJZSA-N	456.612	3.238	0	1	JGAF	
Cc1cccc2c1cc(C(=O)NC1CCN(C(C)C)CC1)n2CC(=O)Nc1ccc(C(=N)N)cc1	28470370	RSKIMKNCTVVGCK-UHFFFAOYSA-N	474.609	3.475	0	1	JGAF	
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCCC2)CC1	40431278	QRMNSIPIDRZNIC-UHFFFAOYSA-N	462.525	3.128	0	1	JGAF	
CNC(=O)Nc1ccc(-c2nc(N3[C@H]4CC[C@@H]3COC4)c3cnn(CC(F)(F)F)c3n2)cc1	45260303	YKHJGTINLIVMSH-GASCZTMLSA-N	461.448	3.175	0	1	JGAF	
CNC(=O)c1cn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(CN4CCN(C)CC4)c3)nc1-2	64527702	ISCPEDZQFVQCAM-UHFFFAOYSA-N	473.625	3.166	0	1	JGAF	
C[C@H](CO)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	64624781	CPKBPCHJXMSTOE-QMXDNVIXSA-N	452.676	3.353	0	1	JGAF	in-vitro
COC[C@H](C)Oc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2	68248109	PLNKNZZMKKDMRV-HNNXBMFYSA-N	478.940	3.452	0	1	JGAF	
CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C(=O)c1ccco1	71294378	SJJHJHXGTKBJIJ-MHZLTWQESA-N	486.480	3.302	0	1	JGAF	
COc1cccc(OC)c1CNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccc(F)cc2)n1	82140677	LHMJLTNOCDEOLA-UHFFFAOYSA-N	493.539	3.216	0	1	JGAF	
CCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NC)CC(C)(C)O2	82174070	WMPDBDPTBRJIRT-FQEVSTJZSA-N	458.603	3.473	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	82219722	RISZHXHHXSYMOR-VKKDNOAKSA-N	494.654	3.381	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)c2cccnc2)C[C@H]1C	95680992	XEVKKYMSXUSDFR-NXMSCROESA-N	494.592	3.077	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)Cc1cncnc1	95708898	VIMIYJGUBFVQOZ-CSTWXDCGSA-N	487.604	3.394	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CN(CC2CCCC2)C1	95793873	JCPDVYJYFZYYFJ-JOCHJYFZSA-N	454.615	3.398	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C	95796215	FSHTZNFJOZLSSX-AVYPCKFXSA-N	459.509	3.403	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(OC)c4)cc3C(=O)N2C)O1	95891681	KVLHGMAWKBJDOE-WPYKKVEZSA-N	496.564	3.246	0	1	JGAF	
CN(C)C(=O)c1c(CNC(=O)c2cnn(C)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1	96170111	RDOSKPGNELVQKQ-UHFFFAOYSA-N	463.925	3.009	0	1	JGAF	
CC(C)Oc1ccc(Nc2nc(=O)c(C(=O)NCCO)cn2Cc2ccc(Cl)cc2)cc1F	204095981	HCMRQOGIIUYKPA-UHFFFAOYSA-N	474.920	3.337	0	1	JGAF	
CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4ncc(N)nc34)cc2)CC1	221288737	IOBUMYRNOLMSIQ-UHFFFAOYSA-N	483.594	3.026	0	1	JGAF	
COc1ccccc1-c1csc2nc(N3[C@H]4CC[C@H]3CC(CO)C4)nc(N3CCNC(=O)C3)c12	223007622	BGUZONSTLDAXQQ-IRXDYDNUSA-N	479.606	3.043	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cccc(Cl)c4[nH]3)cccc12	586937807	UJKVSEIWGOCQTI-QGZVFWFLSA-N	471.970	3.331	0	1	JGAF	
COC(=O)c1ccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2n1	587109548	YAMLRJZXDJYCPO-AWEZNQCLSA-N	454.430	3.289	0	1	JGAF	
O=S(=O)(c1ccc2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)[nH]c2c1)N1CCOCC1	587134892	QHVSSVGCEJZGRO-RQOWECAXSA-N	459.396	3.450	0	1	JGAF	
CCOc1ccc(-c2nn(C(=S)NCCCN3CCOCC3)c(=O)c3ccccc23)cc1OCC	587670951	MWDDDLUDDLCYRW-UHFFFAOYSA-N	496.633	3.306	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C(F)(F)F)nn2S(=O)(=O)N(C)C)N1	587722753	SQKPZJDKYCZIBG-ANRSDYALSA-N	485.301	3.082	0	1	JGAF	
Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@H](CO)c1nnc(C2CC2)o1	1772643594	LCANJZMOBLQCBA-KRWDZBQOSA-N	469.448	3.224	0	1	JGAF	
Cn1nc(C2=C(c3cn(CCCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2cccnc21	1857568335	YHEHKOSITGHQGZ-UHFFFAOYSA-N	465.517	3.167	0	1	JGAF	
Cc1ccc(C(=O)Nc2cn3ncnc3c(CN3CCN(C(=O)c4ccccc4)[C@@H](C)C3)c2C)cn1	1857569641	OCDURLIAWKCBFY-IBGZPJMESA-N	483.576	3.340	0	1	JGAF	
CC(C)C[C@H](CO)NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2	1857600499	DUMAUSVWCBMYLV-CQSZACIVSA-N	459.641	3.391	0	1	JGAF	
CC1=C[C@H](CNC(=O)c2ccc(F)cc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1	2356319942	VFOJTRKXCVUSLX-WMTXJRDZSA-N	459.606	3.249	0	1	JGAF	
OC[C@H]1[C@H](Cc2ccnc(-c3cccnc3)n2)[C@@H](NCc2ccc(OC(F)(F)F)cc2)C[C@H]1O	2356366204	BXVGKNGHROGGCG-MYGLTJDJSA-N	474.483	3.127	0	1	JGAF	
C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C=C[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356832182	HZVWNPNAIHDPFA-AHCJJGBXSA-N	497.698	3.173	0	1	JGAF	
O=C(O)CCC(=O)N1N/C(=C2/C(=O)N=c3ccc(Cl)cc3=C2c2ccccc2)C[C@H]1c1ccccc1	13130473	UOOBRTQVRZZMIM-DJGFJIGHSA-N	499.954	3.296	0	3	JGAF	
C[C@]1(C(=O)NS(=O)(=O)Cc2ccccc2C(F)(F)F)CCN1C(=O)c1cccc(F)c1	61903039	RSGUDHBJTSBTKO-LJQANCHMSA-N	458.433	3.095	0	3	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)Cc1ccc(F)cc1	61921793	YFXAPVWZUKSZCX-STXHMFSFSA-N	480.378	3.335	0	3	JGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2	777673	PVNDAUIDNQUSJV-UPVQGACJSA-N	465.594	3.182	0	1	JGAF	
CC(C)C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1	14961911	QDDYTSPHESIQJC-HSZRJFAPSA-N	456.568	3.388	0	1	JGAF	
COc1ccc(S(=O)(=O)Nc2ccc(-c3cc(N)n(-c4c[n+](C(F)(F)F)ccn4)n3)cc2)cc1	26377577	TTWODKNGFIYTSD-UHFFFAOYSA-N	491.475	3.090	0	1	JGAF	
O=C(O[C@H]1CN2CCC1(I)CC2)C(O)(c1ccccc1)c1ccccc1	26743606	CJQWXEQWQJZZTN-SFHVURJKSA-N	463.315	3.118	0	1	JGAF	
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC[C@H]2C(=O)N2CCC(C(=O)O)CC2)cc1	28359317	VFYPYQRFVBPAGZ-QHCPKHFHSA-N	492.576	3.496	0	1	JGAF	
COc1nsnc1OCCCOCCCOCCCOc1nsnc1-c1cccnc1	35075526	AKPSMQSQINOOPH-UHFFFAOYSA-N	467.573	3.122	0	1	JGAF	
Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)CCCN4CCOCC4)cc3)n2)n1C(C)C	40848502	XIXCDPUONOFFOT-UHFFFAOYSA-N	484.626	3.469	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)NCc3ccccc3N)cs2)c1	82085150	ZCIUOVHOQGILPY-OAQYLSRUSA-N	466.563	3.331	0	1	JGAF	
CCOC(=O)CN1CCN(c2nc(NCc3cccs3)c3cc(OC)c(OC)cc3n2)CC1	82119616	OOIHYRDZAVKLGW-UHFFFAOYSA-N	471.583	3.006	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]21	95891891	HZZVVALZAORVCS-NMVJMZGASA-N	491.588	3.165	0	1	JGAF	
COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1	95892733	QVBIDJFZXMTPPC-QFIXIFRTSA-N	456.470	3.022	0	1	JGAF	
O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@H](CCn2cc(-c3ccccc3F)nn2)O[C@H]1CO	95904485	JZSQBZHKQZNUBA-AGHHOFFYSA-N	457.481	3.344	0	1	JGAF	
CCOCCNc1nc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)cn2n1	96921861	WOVOBVDLACIZOX-UHFFFAOYSA-N	486.529	3.188	0	1	JGAF	
CC(C)Oc1cccc2c1C(=O)N(CCc1nc3ncccc3c(=O)n1-c1ccc3cn[nH]c3c1)C2=O	113767348	AKMCIBXGYWTFKF-UHFFFAOYSA-N	494.511	3.283	0	1	JGAF	
Cc1ccc(C(=O)N2CCOC[C@H]2Cc2cc(-c3cccnn3)ccc2F)c(-n2nccn2)c1	222104339	KDSFEYCWXQWBSK-HXUWFJFHSA-N	458.497	3.256	0	1	JGAF	
CCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OC(=O)CCCCC)[C@@H]1OC(=O)CCCCC	238769154	GWRLDSTZVHOXAA-ASDZUOGYSA-N	474.591	3.172	0	1	JGAF	
CN(C[C@H]1C[C@@H](C2=N[C@H](c3cccc(OCc4ccccc4)c3)[C@H]3C(N)=NC=CN23)C1)N1CCNCC1	253659042	GUDFNEWEEHZYCE-QHGFWFBMSA-N	499.663	3.010	0	1	JGAF	
CS(=O)(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1	586950548	YSDMCXIJKXICAY-UHFFFAOYSA-N	485.543	3.205	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c2c1	586997416	BYTDYHBZDXXFKM-ZZXKWVIFSA-N	450.314	3.475	0	1	JGAF	
O=S(=O)(c1ccc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c2c1)N1CCOCC1	587017967	UMDZNNQJEUMOIN-UHFFFAOYSA-N	461.956	3.423	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587608405	KVLHSHWMGUIJGS-ATIYNZHBSA-N	476.437	3.153	0	1	JGAF	
NC(=O)[C@@H]1CN(c2nc(N3[C@H]4CC[C@H]3COC4)c3c(-c4ccccc4Cl)csc3n2)CCO1	653760504	GLJMYWZKGKECJS-DEYYWGMASA-N	485.997	3.070	0	1	JGAF	
CC(=O)c1ccc2c(c1)[C@@]1(C=C(C)N(C)C(C(=O)O)=C1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962623772	LTFAHLAJGUJPPD-UUOWRZLLSA-N	456.495	3.149	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC3(CNC3)C2)c(-c2cc[nH]n2)c1	1772625742	NCVATTNGCDHNJS-UHFFFAOYSA-N	460.872	3.302	0	1	JGAF	
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(Cc2ccncc2)c[nH]1	1772645875	TZASFXHKBQCUHH-QFIPXVFZSA-N	451.958	3.034	0	1	JGAF	
C[C@H](C(=O)NCCCO)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1	1772658017	NIRZSJIOERAQMI-LRXVAGHRSA-N	475.536	3.375	0	1	JGAF	
NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCSCC3)cc2-c2cccc(Cl)c2)cc1	1857542811	YLMNREJKXSQVHX-UHFFFAOYSA-N	462.984	3.029	0	1	JGAF	
Nc1ncnn2c(-c3cccc(CN4CCOCC4)c3)cc(-c3ccnn3C3CCOCC3)c12	1857547985	UUPBOPJHEGFLJR-UHFFFAOYSA-N	459.554	3.026	0	1	JGAF	
COC[C@]1(C)N=C(c2ccc(-c3ccc4c(cnn4C)c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O	1857637404	SUCVQCGWVPTXCT-XBBWARJSSA-N	499.615	3.493	0	1	JGAF	
O=C(N[C@H]1CCCC[C@@H]1O)[C@H]1CN(Cc2ccc(-n3cccn3)cc2F)c2ccccc2O1	1857750740	UJESTWYAQAUIJA-ODGPQVTHSA-N	450.514	3.199	0	1	JGAF	
OC[C@@H]1[C@H](O)C[C@H](NCc2ccccc2C(F)(F)F)[C@@H]1Cc1ccnc(-c2cccnc2)n1	2356286968	BHKNFEDCEFGIJU-XMGTWHOFSA-N	458.484	3.248	0	1	JGAF	
COC[C@@H]1OC[C@]2(C)[C@H](CC[C@]3(C)[C@H](CC(=O)NCc4ccccc4OC)[C@@H](O)CC[C@H]32)O1	2356315315	NDYNZJFZILADOQ-CXTSFUSJSA-N	461.599	3.283	0	1	JGAF	
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C)CCCC(CO)=C3C2)OC[C@H]1OC(C)=O	2356331908	VOZNBQLIGQEEPQ-PQFCIREKSA-N	496.597	3.212	0	1	JGAF	
CN1CC[C@@]23c4c5ccc(OC(=O)c6cccnc6)c4O[C@@H]2[C@H](OC(=O)c2cccnc2)C=C[C@@H]3[C@H]1C5	2356342841	HNDXBGYRMHRUFN-RCLWHYMVSA-N	495.535	3.366	0	1	JGAF	
CCOC(=O)NCCCOc1c(Br)cc(CCNC=O)cc1Br	2356797673	OHDBTRCQMOBZCU-UHFFFAOYSA-N	452.143	3.015	0	1	JGAF	
Cc1ccc2c(c1)N(CC(=O)N(Cc1ccc3c(c1)OCO3)C[C@@H]1CCCO1)C(=O)[C@H](C)O2	1362263	YJPHIGLAALIBEN-HKUYNNGSSA-N	452.507	3.045	0	3	JGAF	
N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC3CCC3)c2=O)cc1	13527002	VZWRMPXNNHXNHC-UHFFFAOYSA-N	464.957	3.129	0	1	JGAF	
Cc1nc2cnccc2n1-c1ccc(C2=Nc3cc(C(=O)N4CCOCC4)cnc3N(C)C(=O)C2)cc1	13743167	SSKQPRHAUWNJAB-UHFFFAOYSA-N	495.543	3.084	0	1	JGAF	
COC(=O)c1ccc(C(=O)N2CCC(CNCc3cccc(-n4cccn4)n3)CC2)cc1Cl	13782338	RTKCIBKXVXSEEU-UHFFFAOYSA-N	467.957	3.349	0	1	JGAF	
COCC(COC)Oc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br	13794917	WUNNHRFQZFKSJM-UHFFFAOYSA-N	450.337	3.445	0	1	JGAF	
COc1ccc(-n2nc(C(=O)NCC(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)c3ccccc3c2=O)cc1	15879163	FNKBUHFZXGMGNX-JLHGSKIFSA-N	462.550	3.065	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1C(=O)OCC(=O)N1CCCC[C@H]1CC	25193764	NEYCXMCONNGZAL-MFHBHZOFSA-N	450.532	3.055	0	1	JGAF	
Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1	28898208	SXQXJOREJVFQQR-ATIYNZHBSA-N	458.518	3.373	0	1	JGAF	
O=C1NCCCC[C@@H]1NC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1	82081206	JHCRQKZLUGHKFH-WBVHZDCISA-N	460.987	3.101	0	1	JGAF	
CC[C@@H](COC)Nc1nc(NCCCNC(=O)c2ccncc2)nc2cc(OC)c(OC)cc12	82118810	GNQVEQRKZHLELW-KRWDZBQOSA-N	468.558	3.111	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCOc2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1	82200117	PEDFKUSGLSFSIX-NHCUHLMSSA-N	484.530	3.234	0	1	JGAF	
CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)CC(C)(C)C)CC3	82222917	UDCATVCTHVIAGB-INIZCTEOSA-N	481.597	3.468	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C	95688013	HHBCSEORFJFTKF-PNCHPQGNSA-N	460.619	3.433	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)C	95847663	WPSPVDUPZSZAGZ-UDCNLSRBSA-N	492.620	3.141	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CC1)CC31CN(C(=O)c2cccc(F)c2)C1	95865682	HJJPIQOVXITTTD-HSZRJFAPSA-N	463.553	3.479	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95892273	ZFHJCXHZQGMPIN-QGCDCVKKSA-N	487.503	3.124	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2)C1CCC1	95899591	LZDDXNBPWKIZEF-UFUIAINPSA-N	476.573	3.395	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1)NCC1CC1	95900765	HFXZOAOZNJYYEY-MJHBTERZSA-N	469.513	3.380	0	1	JGAF	
CC(=O)N1CCC(NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)CC1	96170288	LGKLSFLKPVHZBC-UHFFFAOYSA-N	452.942	3.454	0	1	JGAF	
COc1c(-c2ccc3c(CNS(C)(=O)=O)coc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C	96900815	DSBZMFBIBUTQAU-UHFFFAOYSA-N	497.573	3.294	0	1	JGAF	
Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2cccc(Br)c2)cc1	98084760	FDWLMWABLOZTNY-UHFFFAOYSA-N	485.363	3.209	0	1	JGAF	
Cc1ccccc1S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1	100101419	IXROVULIGFVCIF-XNSYCPOSSA-N	475.614	3.492	0	1	JGAF	
O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	100668172	KVSLNARMZXTZMW-USNOLKROSA-N	485.572	3.194	0	1	JGAF	
Cc1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)n(C)n1	144794109	DZJYAXWHKDTIEA-LJQANCHMSA-N	454.893	3.465	0	1	JGAF	
COc1cc(OC)cc(N(Cc2nnc(N)o2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	199823147	OXFRISWNUYFISN-UHFFFAOYSA-N	458.482	3.351	0	1	JGAF	
O=C(c1ccc2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c2c1)N1CCN(CCO)CC1	587060341	BNBFKQLLJROBND-UHFFFAOYSA-N	451.914	3.288	0	1	JGAF	
Cc1nn(CCC(=O)N2CCOCC2)c(C)c1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587578396	AABDRVDRJBCQJD-RPLLCQBOSA-N	491.544	3.331	0	1	JGAF	
COC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587581847	JGBTZOMHKTXNGR-YQOVMPOYSA-N	455.463	3.275	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)c3ccc(S(N)(=O)=O)cc3)c(=O)c3ccccc23)cc1OCC	587670204	QBWQUBHOKRHZFG-UHFFFAOYSA-N	493.541	3.197	0	1	JGAF	
COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OCC(N)=O	587746851	IKRLLRBBSBXKLT-APBUJDDRSA-N	453.308	3.093	0	1	JGAF	
C[C@]1([C@H]2C(=O)c3cccc4c3N(CCC4)C2=O)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21	962626139	DXEGWHVPJHGDBS-BSRJHKFKSA-N	474.435	3.191	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)C[C@@H]1c1ccc(F)cc1F	1772616819	CDDIBAYPGHOKBS-MRXNPFEDSA-N	493.454	3.186	0	1	JGAF	
Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@@](=O)CC(=O)OC(C)C)cc3)n2C)c(F)c1F	1857578937	FYPQRYFCVXYSHL-JTYJAPAGSA-N	492.544	3.288	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)CC[C@@]21NC(=O)N(CC(=O)N(Cc2ccccc2)[C@H](C)C2CC2)C1=O	1857633376	AKKOLAYSRGICKG-XGCWNURASA-N	474.561	3.166	0	1	JGAF	
COc1ccc(OC)c(COc2cc(NC(=O)c3cccc(C)c3)ccc2S(N)(=O)=O)c1	1857754461	SBRNRLQRSJZCEG-UHFFFAOYSA-N	456.520	3.491	0	1	JGAF	
CC1(C)O[C@H]2O[C@H](CNCCCCCCN=c3c4c([nH]c5ccccc35)CCCC4)[C@H](O)[C@H]2O1	1857772712	WGOOPIULJBYWQD-BIGMCNFVSA-N	469.626	3.335	0	1	JGAF	
COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@](C)(CC[C@]4(O)C(C)(C)[C@H](O)CC[C@@]42C)O3)cc1	2356414875	UAHDIKFHLMWTTE-PLYVDKPMSA-N	470.562	3.452	0	1	JGAF	
CC=C(CCO)C(=O)O[C@]1(C)CCC[C@@H](C2=CCNC(N)=C2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356821462	GBCHIOBNQJBYDC-TXQOIQMMSA-N	492.572	3.227	0	1	JGAF	
O=C(CCCn1c(SCC(=O)NC2CCCCC2)nc2ccccc2c1=O)NC[C@H]1CCCO1	4076102	NAQUQQOGVLCDQX-LJQANCHMSA-N	486.638	3.013	0	3	JGAF	
CO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)CCC[C@@H]1C	8035589	VZTPJIRCIWXVRL-WNFHGEQPSA-N	481.611	3.146	0	1	JGAF	
CN(C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)S(=O)(=O)c1ccccc1	13802498	IFTFRKXQTPMNTF-UHFFFAOYSA-N	478.622	3.466	0	1	JGAF	
Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3C[C@@H]4CC[C@H](C3)N4)c(Cl)c2)n1	72124778	JDWRBLXGJZCOBR-CALCHBBNSA-N	462.945	3.401	0	1	JGAF	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NC[C@@H](C)O	82219769	YNINATXURRNIAY-ZPMCFJSWSA-N	469.582	3.327	0	1	JGAF	
COC(=O)c1ccc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2CCNC(C)=O)cc1	82222732	JACVXDRJKRBKQA-UHFFFAOYSA-N	462.485	3.167	0	1	JGAF	
CC[C@@H](CO)Nc1ncc(C)c(-c2cc(C(=O)N[C@H](CO)c3cccc(Cl)c3)n(COC)c2)n1	87613054	CHVUTABZZPFXSB-VQTJNVASSA-N	487.988	3.157	0	1	JGAF	
Cn1c(C(=O)NN2C(=O)CS[C@@H]2c2ccccc2)cc(Br)c1Br	95563872	HHMGRDOGQIWMHR-OAHLLOKOSA-N	459.163	3.469	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)NC2CCCCC2)C[C@H]1C	95687616	CTRXOUVIRQOPIC-QZTZHPFYSA-N	488.629	3.493	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95710365	WAQQXPGJYYQJJP-GSHUGGBRSA-N	472.561	3.158	0	1	JGAF	
CC(C)(CS(=O)(=O)c1cccc(OCC2CC2)c1)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1	96172811	XVGOJCHGYXIAKD-UHFFFAOYSA-N	468.575	3.125	0	1	JGAF	
Cc1cc(=O)oc2c3c(ccc12)OC(C)(C)[C@H](O)[C@@H]3OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C	100842605	HAMUAUBXXBEBGY-PIYXRGFCSA-N	456.491	3.340	0	1	JGAF	
COc1ncc2cc(C(=O)Nc3cc(C(=O)NCc4ccsc4)ccc3Cl)c(=O)[nH]c2n1	103250309	RQFGUPSBOAVFSQ-UHFFFAOYSA-N	469.910	3.224	0	1	JGAF	
CNC[C@H]1C=CN(C(=N)NC2CCCCC2)C[C@@]12[C@@H]1CC[C@@H](C)[C@]23C[C@H](O)C(C(=O)O)=C3C1	103524818	UEJVHWQFVBNHGA-PCCQNWKYSA-N	456.631	3.077	0	1	JGAF	biogenic,in-vitro
N#Cc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cc1C(F)(F)F	205047164	YEQHKWLAWJYYKP-WCSRMQSCSA-N	468.399	3.118	0	1	JGAF	
O=C(NCc1ccc(Cl)cc1Cl)N1CC2(CCN2S(=O)(=O)c2ccc(F)cc2)C1	205431650	BRRRFYPWOKXSNY-UHFFFAOYSA-N	458.342	3.491	0	1	JGAF	
COc1cc(-c2noc([C@@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)n2)ccc1Cl	221668957	HCGGGZYFGAZWQP-JTNHKYCSSA-N	460.878	3.068	0	1	JGAF	
CC1=C(C)C(=O)O[C@@H]([C@]2(C)O[C@@H](O)[C@]34CC[C@H]5[C@@H](C[C@H]6O[C@]67[C@@H](O)CCC(=O)[C@]57C)[C@@H]3CC[C@H]24)C1	255222609	KHHCIUCFUBYMJU-KYBJKPRYSA-N	486.605	3.056	0	1	JGAF	
NC1=N[C@@](c2cccc(-c3cnc[n+]([O-])c3)c2)(c2cc[n+]([O-])c(C(F)F)c2)c2cccc(F)c21	299854180	VMSPWHMGQBHTLB-DEOSSOPVSA-N	463.419	3.103	0	1	JGAF	
COC(=O)c1ccc2nc([C@H](N)c3cc(OC)c(OC)cc3Br)[nH]c2c1OC	586974541	DLZXORTUBLTAGR-OAHLLOKOSA-N	450.289	3.186	0	1	JGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3cccn3-c3ncc(C(F)(F)F)cc3Cl)N2C(=O)[C@@H]2CCCN12	963209889	YTZNYMWOOVAGKX-XYJFISCASA-N	490.873	3.115	0	1	JGAF	
CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCN(CCF)CC2)c1O	1772657758	GDJHIGXBVQKCHB-MRXNPFEDSA-N	459.971	3.483	0	1	JGAF	
O=C1c2ccccc2[C@H](c2nnnn2-c2ccc3c(c2)OCCO3)N1CCOc1ccccc1	95600500	WEIAIAFWAWBRQV-HSZRJFAPSA-N	455.474	3.058	0	3	JGAF	
Cc1sc2c(c1C)c(=O)n(-c1ccc3c(c1)OCO3)c(=O)n2CC(=O)N1C[C@@H](C)C[C@H](C)C1	2466851	JMXSDRKZRLQVRL-KBPBESRZSA-N	469.563	3.064	0	1	JGAF	
C[C@H](OC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1	6002599	KINRVHBIGXTTKF-RDJZCZTQSA-N	451.516	3.287	0	1	JGAF	
CN(C1CCCCC1)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCc3ccccc3)c2c1	8661330	NCMHSEXPOZWTLY-UHFFFAOYSA-N	453.564	3.411	0	1	JGAF	
c1ccc2c(CCNc3ncnc4nc(-c5ccc(N6CCOCC6)nc5)cnc34)c[nH]c2c1	28359399	OAADKNKWBZVTSQ-UHFFFAOYSA-N	452.522	3.454	0	1	JGAF	
CN([C@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)cn2)C1)S(=O)(=O)c1cn(C)cn1	28815996	WSCFAGXSIPLBBY-QHCPKHFHSA-N	476.606	3.073	0	1	JGAF	
CCCOc1c(OC)c(OC)cc2c1C(=O)[C@]1(OC)C=C[C@H]2N(C(=O)OCC)N1C(=O)OCC	28823730	WXVHRCWBSHZTGH-IQMFZBJNSA-N	478.498	3.475	0	1	JGAF	
O=C(CNC(=O)c1cccc(OC(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1	29125328	ABSDATGZYRKKAQ-QGZVFWFLSA-N	455.864	3.359	0	1	JGAF	
COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O	34169053	CWIUUACMAKLANV-UPGKGQKQSA-N	486.561	3.127	0	1	JGAF	
CS(=O)(=O)n1c(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ccccc21	45302932	STBNVUXKINNSQN-UHFFFAOYSA-N	473.908	3.233	0	1	JGAF	
O=C(CCc1nc(-c2ccc(O)cn2)no1)NC1=C(C(=O)O)C[C@@H](c2cccc(F)c2)CC1	49110214	BPWZRSNPRSKPQW-AWEZNQCLSA-N	452.442	3.332	0	1	JGAF	
COC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](NCCCN)[C@H](OCc2ccc3ccccc3c2)[C@@H]1O	64459437	MYDCHOWQWXGJOS-SXEGYFPYSA-N	494.632	3.024	0	1	JGAF	
COC(=O)CCC(=O)O[C@@H](C)C[C@@H]1CC[C@H]([C@@H](C)Cn2cc(-c3cccc(NC(C)=O)c3)nn2)O1	64539390	DSFDJNCRHRERNO-SJQULFJYSA-N	486.569	3.362	0	1	JGAF	
O=C(O)CN1CN(Cc2ccc(Br)cc2F)S(=O)(=O)c2cc(Cl)ccc21	66259662	YZARSFOYXVRGHE-UHFFFAOYSA-N	463.712	3.295	0	1	JGAF	
COCON1C(=O)[C@H](Cc2ccccc2)N(Cc2ccccc2)[C@@H]([C@H](O)c2ccc(F)cc2)C1=O	84706714	QIKUUMQSCDMHLP-CCDWMCETSA-N	478.520	3.246	0	1	JGAF	
CCN(CC)CCN1Cc2cc(OC)c3c(c2-c2c(cc(OC)c4c2OCO4)C1=O)OCO3	84758417	OJKUAYDSOIGJSF-UHFFFAOYSA-N	456.495	3.126	0	1	JGAF	
CCCN(CCN1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)[C@@H]1CCc2nc(N)sc2C1	95575983	OXCQNGTWPIHFHI-HXUWFJFHSA-N	466.655	3.234	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C)O3)cc1	95855259	SUNAOXUOVNSLFK-XFAGBWLFSA-N	484.597	3.050	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1nccs1)CC31CN(Cc2nccs2)C1	95868586	HUYVAYGKTKQESC-SFHVURJKSA-N	467.620	3.392	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1	95888365	PIZROLGKRQBPIO-NWSQWKLXSA-N	465.550	3.236	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)Nc3ccc(Cl)cc3)O[C@@H]2CO)cc1	95906139	GMTJVRYCDPGUFT-HMXCVIKNSA-N	482.002	3.047	0	1	JGAF	
COc1ccc(OC)c(NC(=O)C2CCC(C/N=c3\c(N4CCC(C)CC4)c(O)c3=O)CC2)c1	102352353	DINLKAPYYGUWEG-HPNDGRJYSA-N	469.582	3.227	0	1	JGAF	
C[C@@H]1CCCN(C(=O)[C@H](CCn2cccc2C#N)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)C1	115174982	STJFVBFBEPDAGK-KUHUBIRLSA-N	498.436	3.244	0	1	JGAF	
O=C(N[C@@H]1CCNC1)c1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1	138142513	YIHKDILMYKOMGH-OAHLLOKOSA-N	483.374	3.419	0	1	JGAF	
CN(CC(=O)Nc1cc(Cl)ccc1Cl)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	140412666	SUPZZIMCIWNCIH-HXUWFJFHSA-N	470.307	3.321	0	1	JGAF	
Cc1cc(CN2CCC2)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)nc1=O	169711431	WRZQSKQTWUWTCU-UHFFFAOYSA-N	483.366	3.377	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1CC(F)(F)C[C@H](N)CO1	205635237	QYFKQWAZVKFMEO-TVQRCGJNSA-N	484.479	3.470	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)c(OC)c1OC	299881822	OSAIGZQNNOSULS-QDNNMPSSSA-N	497.592	3.290	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@](CS(C)(=O)=O)(c1cncc(Br)c1)CC2=O	587484972	IDWUBBIAGWLRON-IBGZPJMESA-N	454.342	3.408	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C(F)(F)F)nn2S(=O)(=O)N(C)C)N1	587722736	SOZXSPDNXOSCEW-GLEZIHRCSA-N	485.301	3.082	0	1	JGAF	
Nc1cc(C2(c3ccc(O)c(N)c3)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)ccc1O	962635951	LCDZZDLLQNUBNS-GOSISDBHSA-N	475.423	3.052	0	1	JGAF	
CCOC(=O)C[C@@]1(c2n[nH]c3ccccc23)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962659245	DYEURTCYYSZLHY-FTJBHMTQSA-N	458.518	3.407	0	1	JGAF	
CCOC(=O)[C@]1(CC(=O)c2cccc(C(F)(F)F)c2)N[C@H](C(=O)O)Cc2cccc(F)c21	962906628	YTTNVKJRZNMDPC-HRAATJIYSA-N	453.388	3.475	0	1	JGAF	
C[C@H](NS(=O)(=O)c1ccc([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1)C(=O)O	962961406	RTKRADCYAIZFRG-VBKZILBWSA-N	498.523	3.198	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(CN1CCNCC1)c1ccc(Cl)cc1	963155206	YEUNFEGMSLIABR-FDDCHVKYSA-N	493.029	3.192	0	1	JGAF	
Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]21CC(=O)N2CCCC2=C1C(=O)O	963863278	RYZAOQMXXHJRJS-PUAOIOHZSA-N	470.522	3.192	0	1	JGAF	
COc1ccc(-n2nc(C3=NC[C@@H](C)N3)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1	1772607790	JNLDMPMUJGGEEI-GOSISDBHSA-N	498.587	3.339	0	1	JGAF	
CCCCCC=CCC=CC=CC=C[C@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	2356497053	YEESKJGWJFYOOK-FKBYEOEOSA-N	496.670	3.427	0	1	JGAF	
COc1ccccc1-c1ccnc(N[C@@H]2CO[C@@H]3[C@H](NC(=O)Nc4ccc(C(C)=O)cc4)CO[C@H]23)n1	2356848951	PKBLVUKPUPVGFV-LUGTWXOSSA-N	489.532	3.123	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC	767104	CUHALVCYCFGNCX-DKWQAAHISA-N	456.539	3.327	0	1	JGAF	
CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCN2CCOCC2)cc1	771996	IWDAGINXWYZDNA-GMAHTHKFSA-N	457.958	3.279	0	1	JGAF	
CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3N)N(C(=O)c3cnccn3)C2)cc1	792095	QLKIOHXRLDAPDK-RDGATRHJSA-N	487.604	3.473	0	1	JGAF	
CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)C(c2ccccc2)=NC1(C)C	27104609	GZIBRBAEAXITIV-JTHBVZDNSA-N	498.574	3.220	0	1	JGAF	
CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1	29045830	HEVLHKWIATUOPS-NYSBEXSLSA-N	485.444	3.415	0	1	JGAF	
O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2ccc(F)cc2)c2ccc(O)nc2c1=O	73161741	CEYYQGHFPVAQLG-UHFFFAOYSA-N	474.492	3.378	0	1	JGAF	
COc1cc(-c2nc(N3CCOCC3)ncc2C(=O)N(C)C2CCCCC2)cc(OC)c1OC	82143855	IALUZUNJPRWSDZ-UHFFFAOYSA-N	470.570	3.411	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C	95679436	ZMVFIDDWBBZNAJ-DRSNIGMVSA-N	486.638	3.498	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)c2ccc(F)cc2)C[C@@H]1C	95693362	OZIBRDAYFOJMNO-SRGWNRLKSA-N	485.556	3.431	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCCCC1)CC31CN(C(=O)c2ccncc2)C1	95793786	ILXLWUZUDSKDKZ-QHCPKHFHSA-N	488.588	3.421	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CC2CCCC2)[C@@H](C(=O)NC2Cc3ccccc3C2)[C@@H]1CO	95865213	CEOCZAAUBFMWJM-UAYIYIOASA-N	487.644	3.319	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1)N1CCCCC1	95884982	CGUGVMTWEUWYIJ-NFGXINMFSA-N	479.621	3.261	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccncc1	95899517	RVESGBPUVNHQRV-YXOQKGKWSA-N	494.592	3.237	0	1	JGAF	
COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@@](C)(O)C(=O)O	140525002	UBYXPBICHFGECJ-HSZRJFAPSA-N	469.881	3.029	0	1	JGAF	
C[C@@H](N1CCc2nc(-c3ccncc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	169343654	DPSKVSFFUFPYBN-IQMFZBJNSA-N	468.533	3.409	0	1	JGAF	
CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)nc3c2C(=O)N(CC)CC(C)(C)O3)cc1	205356128	FINNGPDNYBZHBN-INIZCTEOSA-N	482.585	3.143	0	1	JGAF	
C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(OCC(F)(F)F)c(Cl)c1	221676566	SRPTYBWYKYVGBT-OPQQBVKSSA-N	461.828	3.345	0	1	JGAF	
O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1c[nH]c2ccccc12	299828190	LVHHPBVYXLNRRX-BJPCFZSKSA-N	485.584	3.236	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)Cc2ccccc2OCc2ccccc2)C1	299873599	AAVFWKBFMYDHCA-ZTCOLXNVSA-N	468.594	3.091	0	1	JGAF	
CCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587581942	JSTZIJNWGHOILB-WVCKHHOPSA-N	455.463	3.134	0	1	JGAF	
C[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587605127	BFAWUSSOSLALAO-WIOPSUGQSA-N	481.526	3.290	0	1	JGAF	
COC(=O)[C@]1(O)Cc2cc(Cl)ccc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587692175	AKQXOQRJMSPCJV-NIXNKXAPSA-N	454.723	3.480	0	1	JGAF	
COC(=O)[C@@]1(CC(=O)c2c(C)nn(C)c2C)N[C@H](C)Cc2cc(Br)c(F)cc21	587753152	ABNYSXPLBJBESL-SBKAZYGRSA-N	452.324	3.114	0	1	JGAF	
Cc1nn(CCC(=O)N2CCOCC2)c(C)c1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587759027	RRLIVMMHZWCPCW-PSLXWICFSA-N	493.421	3.448	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(C[C@H]4CCC(=O)[C@H]4C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587961839	GSGPSZONULJIPO-DOTOQJQBSA-N	493.589	3.319	0	1	JGAF	
COc1ccc2c(c1OC)[C@@H](c1c(N3CCSCC3)nc3ccccn3c1=O)N(C)[C@H](C)C2	962632456	JOZFVZVPPBFPJU-ZHRRBRCNSA-N	466.607	3.231	0	1	JGAF	
Cc1[nH]c2ccccc2c1[C@@]1(C(=O)N2CCOCC2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962731289	RISHYVRMQZQWPO-RDPSFJRHSA-N	471.479	3.224	0	1	JGAF	
N[C@]12C[C@H]1CN(c1ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc1-c1cncnc1)C2	1772619362	CIDAJARBKHABRA-BTYIYWSLSA-N	456.428	3.227	0	1	JGAF	
CC(=O)Nc1cnc2c(ccn2-c2cc(NC(C)C)c(C(=O)NC[C@@H](F)C(C)(C)O)cn2)c1	1772653636	IXCJCIYMVPYKER-LJQANCHMSA-N	456.522	3.038	0	1	JGAF	
COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NC[C@H](O)CN)cc4)cc3n2)cc1Cl	1857584293	LNIVEEBWEUKFAH-GOSISDBHSA-N	480.952	3.388	0	1	JGAF	
COc1cc2nc(N3CCN(C)CC3)[nH]c(=NC3CCN(Cc4ccc(C)cc4)CC3)c2cc1OC	1857764834	QBXYQIGSCLACEV-UHFFFAOYSA-N	490.652	3.206	0	1	JGAF	
CC(=O)N1CCN(C(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CNC(=O)c3cccc(F)c3)C=C2C)CC1	2356310987	ZEQVRXCROVOJQJ-WMTXJRDZSA-N	457.590	3.491	0	1	JGAF	
CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@H](CC(=O)O)C(=O)O	2356633309	UCQAWKBVOLUUHM-IYWMVGAKSA-N	453.576	3.464	0	1	JGAF	
C[C@@H]1C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C	3977987	JWRMHDSINXPDHB-KRVLFXIASA-N	494.575	3.441	0	1	JGAF	
O=C(N[C@@H]1CCCc2ccccc21)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12	8661357	RRSOYLQCNKUHJF-OAQYLSRUSA-N	451.548	3.120	0	1	JGAF	
O=C(c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2)N1CCN(c2ncccn2)CC1	9407691	MXGKZLQHWXYPAC-UHFFFAOYSA-N	460.968	3.108	0	1	JGAF	
COc1ccc(OC[C@H](O)CNC2CCN(C[C@H](O)COc3ccc(Cl)c(Cl)c3)CC2)cc1	12338947	GLLVCRZCJVHXEL-MOPGFXCFSA-N	499.435	3.236	0	1	JGAF	
CCCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1	13472360	CUKROFJHIKPBQG-UHFFFAOYSA-N	496.509	3.425	0	1	JGAF	
CCC[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1)C(=O)O	28384572	KSESYFGWDDDPJY-QDSKXPNFSA-N	499.583	3.025	0	1	JGAF	
COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc(OC)c1OC	29340975	NHMDYSNODAOIBK-SFYKDHMMSA-N	461.518	3.041	0	1	JGAF	
CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC2(Cc3ccccc3C2)C1	38157279	BOSKKDVVDONTDC-XMMPIXPASA-N	458.606	3.340	0	1	JGAF	
CC(C)[C@@H](C(=O)N1CCC(CC(=O)O)CC1)[C@H](NC(=O)c1ccc(C(=N)N)cc1)c1ccccc1	40440539	SSPVGGBQEJMAQB-DNQXCXABSA-N	478.593	3.427	0	1	JGAF	
COc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C	58661247	KBILTEUAXWLXKP-UHFFFAOYSA-N	466.586	3.305	0	1	JGAF	in-vitro
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCOCC3)[nH]c3ccc(Cl)cc23)c1	71316557	YPIUHVHEJAWBSX-UHFFFAOYSA-N	461.971	3.290	0	1	JGAF	
CN1CCN(CCCNC(=O)[C@H]2CCCN(C(=O)c3coc(-c4ccc5ccccc5c4)n3)C2)CC1	82081463	AARVZDFKJVSESF-DEOSSOPVSA-N	489.620	3.101	0	1	JGAF	
COc1cc2nc(N3CC[C@H](NC(C)=O)C3)nc(NCc3c(F)cccc3F)c2cc1OC	82129720	IJDQZQWBCBRGMF-AWEZNQCLSA-N	457.481	3.252	0	1	JGAF	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1c(F)cccc1F)C3	82196253	RTWZJWGNEPMIOB-UHFFFAOYSA-N	484.425	3.343	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](C)CO	82213288	ZSFAYVWGMIADLB-RBDMOPTHSA-N	485.650	3.398	0	1	JGAF	
COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NC[C@H](C)O)cc1OC	82220271	AQESADXKHBFEER-RIFZZMRRSA-N	483.005	3.034	0	1	JGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@@H](C)CC	82237041	BBBOAGBMCGECFL-BULFRSBZSA-N	493.048	3.156	0	1	JGAF	
CCc1cnc(N2CCC(Oc3ncnc4c3CCN4c3ccc(S(C)(=O)=O)cc3F)CC2)nc1	88385441	FJYUUPDEKQMFFA-UHFFFAOYSA-N	498.584	3.114	0	1	JGAF	
Cc1cnc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)s1	95595746	SZAIAIUEMHHQFO-UHFFFAOYSA-N	459.531	3.162	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95700647	LNRIBOHVYUDTIQ-MSYCTHLASA-N	489.638	3.174	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CC3)CC[C@@H]21	95869082	OGKAQNPJNGQEKV-ODGPQVTHSA-N	495.551	3.375	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2cccnc2)[C@H](CO)N3)c1	95878442	ILKQXIGZNGVEOV-TUSQITKMSA-N	456.546	3.440	0	1	JGAF	
CCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccc1F	95880741	RORQZRBTYQATJG-MNPDLOSFSA-N	479.527	3.093	0	1	JGAF	
CCN1[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]1[C@@H](C(=O)NCc1ccc(F)cc1)[C@@H]2CO	95884549	YKOAUFLNNKQPQT-GATIMQMVSA-N	479.527	3.093	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccccc3)O[C@H]1CO2	95888325	DTLWBLCPERRRIN-NWSQWKLXSA-N	465.550	3.122	0	1	JGAF	
CC(C)[C@@H](C)[C@H](O)[C@@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)[C@@H]3CC[C@@]12C	100829774	IXVMHGVQKLDRKH-BPTJWREPSA-N	480.686	3.390	0	1	JGAF	endogenous,in-man
COc1ccc(Cn2nc(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2O)c(OCC(=O)O)c1	100858206	UAEWZXTWHNLGRD-UHFFFAOYSA-N	480.395	3.447	0	1	JGAF	
CCOC(=O)[C@@H]1ON2O[C@@H](O[C@H]3CCCC3(c3ccccc3)c3ccccc3)C[C@H]3OC(=O)[C@@H]1[C@H]32	169290673	HLZJVFBGLRFUNF-NLCRGRMESA-N	479.529	3.292	0	1	JGAF	
CN(CCCO)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1	225116291	CBKBYBHAQMZIMX-LBPRGKRZSA-N	469.592	3.284	0	1	JGAF	
CC[C@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3nncc4ccc(C(F)(F)F)cc34)C2)CC1	261135896	MAUMJEHWJHGFIG-DCPHZVHLSA-N	465.520	3.191	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4ccc(CCO)cc4[nH]3)cccc12	586943730	IACBQSCOGZYMLH-NRFANRHFSA-N	495.649	3.466	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(-n3cccn3)c(F)cc2[nH]1	586946576	RUMPZPNSQYDCMJ-HNNXBMFYSA-N	455.515	3.320	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc(C[C@@](O)(c3nc(C)cs3)C(F)(F)F)[nH]c2c1	587094420	RTJZLBNBWYIGBQ-QGZVFWFLSA-N	462.519	3.399	0	1	JGAF	
Cn1nc(C(=O)O)c(I)c1-c1nc2cc(C(=O)c3ccccc3)ccc2[nH]1	587181640	YBVPQPFXMQKXJL-UHFFFAOYSA-N	472.242	3.497	0	1	JGAF	
COc1cc2c3c(c1)O[C@@](CCC(=O)O)(c1ccn(S(=O)(=O)c4ccccc4)c1)[C@@H](C2)C3=O	587449452	OXDOMLKRRUOSNL-CYFREDJKSA-N	467.499	3.241	0	1	JGAF	
CN(CCO)C(=O)CN1C[C@H]2C=C(c3[nH]c4nccc5c4c3CN(C)c3ccc(F)cc3-5)C[C@H]2C1	1772585770	SVYDBQFFMPFGQU-MSOLQXFVSA-N	475.568	3.105	0	1	JGAF	
CCO[P@]1(=O)NC(C2=C(O)[C@H](C)N(CCC(C)(C)C)C2=O)=Nc2ccc(NS(C)(=O)=O)cc21	1772586016	KQVJZKBOEIOMMD-PVDMYPHGSA-N	498.542	3.025	0	1	JGAF	
Cc1sc([C@@H]2CCCN2C(=O)CN(C)CC(=O)O)cc1C(=O)Nc1ncc(Cl)s1	1857538446	USYYTDHTWFLWFG-LBPRGKRZSA-N	456.977	3.099	0	1	JGAF	
N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5ccnc(C(F)(F)F)c5)cc4)c12)COC3	1857546539	LRYOBLWIZSZJGM-UHFFFAOYSA-N	454.412	3.458	0	1	JGAF	
Cc1ccc(CN2CCN(C(=O)C(C)(C)S(=O)(=O)c3ccc(C(F)(F)F)cn3)CC2)cc1	1857558938	HVJFAPQFPSFWQZ-UHFFFAOYSA-N	469.529	3.306	0	1	JGAF	
C[C@@H](N=c1[nH]c(Oc2c(F)c(F)c(F)c(F)c2F)nc(=NCCN(C)C)[nH]1)c1ccccc1	1857765712	WFHVWGCQZOKUIH-LLVKDONJSA-N	468.430	3.350	0	1	JGAF	
COCCN1C(SCC(=O)Nc2ccc(OC)c(OC)c2)=NN/C1=C1\C=Nc2ccccc21	103917599	GEJJGSQXJFUOHW-XLNRJJMWSA-N	467.551	3.283	0	3	JGAF	
O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)c3cccc(F)c3)C[C@H]12	4235919	IVXPEKCJHAFJSL-OAQYLSRUSA-N	473.460	3.140	0	1	JGAF	biogenic
CCc1ccc(NC(=O)CN2C(=O)[C@H]3CCCN3c3ccc(S(=O)(=O)N(CC)CC)cc32)cc1	8602805	RYWOYYODIBXQPQ-JOCHJYFZSA-N	484.622	3.234	0	1	JGAF	
COC(=O)c1c(C(N)=O)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1	13796689	IQMJUBIZVLQDGH-UHFFFAOYSA-N	455.463	3.435	0	1	JGAF	
CCCN(C(=O)CC(=O)O)C1=C(C)C[C@@H](c2ccccc2)N(Cc2ccc(C(=N)N)cc2)C1=O	28869557	QMPGLIUGJCHOBS-NRFANRHFSA-N	462.550	3.432	0	1	JGAF	
CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)C[C@@H](O)c1ncccn1	28901629	JFBQVMGFFDWYRE-HXUWFJFHSA-N	498.008	3.139	0	1	JGAF	
COc1ccc(OCCCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC	29316913	BOGLUZLRYRHEBM-UHFFFAOYSA-N	486.609	3.439	0	1	JGAF	
CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OCC3CC3)CC2)c(F)c1	40429796	WBYYGBHFXXFGOM-UHFFFAOYSA-N	474.554	3.183	0	1	JGAF	
O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccc(-c2cccnc2)c(O)c1	40836429	NRKIJCMMVVVMMI-UNOMPAQXSA-N	497.292	3.460	0	1	JGAF	
CN(CC1CCN(C(=O)OC(C)(C)C)CC1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	40914739	XDQYNLFECQDMDS-QHCPKHFHSA-N	465.545	3.023	0	1	JGAF	
CCCC(=O)c1c(O)c(C[C@H]2C(=O)[C@@H](C(=O)CCC)C(=O)C(C)(C)C2=O)c(O)c(C)c1OC	49942234	WDDNPTMYLHEXHB-KBXCAEBGSA-N	460.523	3.289	0	1	JGAF	biogenic
COc1cc(-c2nc(N3CCOCC3)ncc2C(=O)NCC2CCCCC2)cc(OC)c1OC	82216624	NSLJSTBFQQXMDQ-UHFFFAOYSA-N	470.570	3.316	0	1	JGAF	
CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O	84739983	PWHFKCGURZTUMH-UHFFFAOYSA-N	489.967	3.440	0	1	JGAF	
CC(=O)O[C@@H](CNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1C(=O)O)c1ccccc1	95557072	VIQABRGEUVDMSR-RPWUZVMVSA-N	474.513	3.147	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)Oc2ncc(C3=CCCCC3)cc2C1=O	95708823	JGSOFAARFIQRDG-OHUGHZGNSA-N	492.620	3.355	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ccc(NC(=O)C3CC3)cc2C1=O	95850010	YMKOFBFXUQXMFI-HHJKRLRDSA-N	465.594	3.387	0	1	JGAF	
CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)CN2CCOCC2)[C@@H]1c1ccccc1	100102494	JSNKZNVIDARGEO-GZGNHOFSSA-N	452.551	3.201	0	1	JGAF	
Nn1c(=O)c2c(nc1[C@H]1CC[C@H](N3CCN(c4ccc5ccccc5n4)CC3)CC1)CCCC2	102246291	WXWOIPIEFSEMLN-OYRHEFFESA-N	458.610	3.233	0	1	JGAF	
Cc1nnc([C@](C)(CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)s1	143030615	AFBWGUKXJUAEHS-QFIPXVFZSA-N	473.505	3.297	0	1	JGAF	
O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC([C@@H](O)C3CC3)CC2)C1	149175190	ZQXPWGAEEMLFNC-URWDPPFZSA-N	477.531	3.191	0	1	JGAF	
C[C@H]1C[C@]2(Cc3ccc(NC(=O)C(C)(C)F)cc3[C@]23N=C(N)N(CC(C)(C)F)C3=O)C[C@@H](C)[C@@H]1O	150099485	QGNLVVVISIGVRU-BHNZZCGCSA-N	490.595	3.443	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@H]2[C@@H]2c4cccc(Cl)c4CCN2C3=O)cc(OC)c1OC	169354149	XEKMPCJIWGFDKK-IPJJNNNSSA-N	498.963	3.438	0	1	JGAF	
CCN[C@@H]1CCc2ccc(CNS(=O)(=O)c3cnn(C)c3)cc2[C@@H]1Cc1cccc(F)c1	199978538	AUAICHGVXPZBBZ-BJKOFHAPSA-N	456.587	3.288	0	1	JGAF	
CCC(C)(CC)CN1CC[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@H](CCN)C1=O	206901952	CSVQQMRXTKTVBN-VQIMIIECSA-N	457.446	3.457	0	1	JGAF	
CS(=O)(=O)Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(Br)cn12	218314499	BKZGWOGFCBVYMW-UHFFFAOYSA-N	455.378	3.459	0	1	JGAF	
CC[C@@H](N)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	261179692	VTSOPSLOSWDEJJ-DKSSEZFCSA-N	464.536	3.157	0	1	JGAF	
CCC1(OC(=O)N2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)nc4C)c3F)CC2)CC1	299832629	QERCQWHYIRCFHH-UHFFFAOYSA-N	494.545	3.437	0	1	JGAF	
N=C(N)c1ccc(C[C@@H]2NCCn3c2nc2cc(C(=O)N(CCC(=O)O)c4ccccc4)ccc23)cc1	473160628	YRUNQZDBRJCRRS-QHCPKHFHSA-N	496.571	3.329	0	1	JGAF	
O=C(c1ccc2nc([C@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2c1)N1CCN(CCO)CC1	587075722	JMKZXQGKOWEXAC-HSZRJFAPSA-N	468.001	3.304	0	1	JGAF	
COc1cc([C@@H]2Oc3cc(O)cc(O)c3[C@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)ccc1O	587414644	WPIVBHUNYLJDIP-WIOPSUGQSA-N	463.442	3.266	0	1	JGAF	
O=C(O)CCNc1nc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc(-n2cccn2)n1	653709727	VCZLBIVEIHMMFZ-UHFFFAOYSA-N	462.341	3.182	0	1	JGAF	
COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCOCC5)cc4)CC3)o2)cc1	653724641	XAIXQGFIYLMGHF-UHFFFAOYSA-N	478.549	3.261	0	1	JGAF	
Cc1cc(Nc2ccc(C(=O)N3CCN(C(=O)[C@H]4CCCO4)CC3)cc2)nc(-c2cccnc2)n1	653912109	CFYIDTYGPFIIOE-JOCHJYFZSA-N	472.549	3.054	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2cccc(Cl)c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962982237	WSPBTIDKPJLMOL-VLIAUNLRSA-N	458.244	3.246	0	1	JGAF	
Cc1cccnc1[C@]1(c2cccc(Cl)c2Cl)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963218260	QONCOVKGGSQZLJ-LLJLJFOGSA-N	482.371	3.470	0	1	JGAF	
CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@H]3c3cnc(O)nc3O)nc(Cl)nc21	963929237	UDXYBIXBABFQHI-MRXNPFEDSA-N	453.890	3.120	0	1	JGAF	
CCCC[C@H](NC(=O)C(=O)CCCCc1ccc(OC)cc1)C(=O)NCC(=O)OC(C)(C)C	1772585260	PJEYXAHAPWFAMC-FQEVSTJZSA-N	462.587	3.110	0	1	JGAF	
Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2O[C@@H](C)C(F)(F)F)C3)ccn1	1857757704	UYQCGOZYZBQFLW-AWEZNQCLSA-N	494.495	3.465	0	1	JGAF	
FC1(F)CC[C@H](N=c2nc(-c3cccc(C(F)(F)F)n3)[nH]c(=NC3CN(c4cccnc4)C3)[nH]2)C1	1857765151	MOFOELJBPOCBKQ-ZDUSSCGKSA-N	492.456	3.092	0	1	JGAF	
CC1CCN(C(=O)[C@H](C)[C@@H]2CC[C@]3(C)CC[C@H](NC(=O)c4cnccn4)[C@H](C)[C@@H]3[C@H]2O)CC1	2356308814	AOVBWVQZAXZXIZ-COYPUZKVSA-N	456.631	3.293	0	1	JGAF	
CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3cccc(C(N)=O)c3)c(F)c2)C(=O)O1	3992360	XCUNAUJKPCOFMJ-UWHDLEFDSA-N	476.302	3.279	0	1	JGAF	
COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3ccc5c(c3)NC(=O)CO5)C4)c2c1	28817452	RALXKFDDGRFRBM-KRWDZBQOSA-N	469.501	3.047	0	1	JGAF	
CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1cccs1	29131386	QBUNKWFQSSIZTK-YMPZKCBVSA-N	467.635	3.471	0	1	JGAF	
COc1cc([C@@H](OC(C)=O)[C@H]2COC[C@H]2[C@@H](OC(C)=O)c2ccc(O)c(OC)c2)ccc1O	59587462	XTVMVCMAKJEEEJ-ZJYDQZTPSA-N	460.479	3.286	0	1	JGAF	biogenic,in-vitro
O=S(=O)(N[C@@H](Cc1ccccc1)[C@H](O)CSc1ncccn1)c1ccc(Br)cc1	73139335	IFXPORUGHREDNB-RBUKOAKNSA-N	494.436	3.282	0	1	JGAF	
Cc1ccc(Oc2ncccc2C(=O)N[C@H](COCc2ccccc2)C(=O)N2CCN(C)CC2)cc1	73141178	QNOFLVHYIOBAQN-RUZDIDTESA-N	488.588	3.272	0	1	JGAF	
CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2c2nc(-c3cc4ccccc4o3)cs2)CC1	82194974	ZWJRIQVTYGDAIM-MJGOQNOKSA-N	484.578	3.233	0	1	JGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](C)CO	82208963	GRQMXKOBHXGZOM-KZHSMXFHSA-N	458.599	3.162	0	1	JGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C(C)C	82235454	WRPLTOVHBUNMAT-ZTCOLXNVSA-N	486.657	3.139	0	1	JGAF	
COC(CNC(=O)c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1)OC	84652686	PTMOESPWYTXVCG-UHFFFAOYSA-N	457.508	3.149	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)c2ccccn2)C[C@@H]1C	95686791	LNJYZEGHPUAFBW-RHGYRFJNSA-N	494.592	3.077	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)c2ccncc2)C[C@@H]1C	95687346	MJKCBSZHQQBSAS-RHGYRFJNSA-N	494.592	3.077	0	1	JGAF	
COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)CC1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95701608	UJLXWLDNJMIWLT-CEYNDMKZSA-N	488.650	3.473	0	1	JGAF	
CC(=O)N(C)C[C@H]1Oc2cc(/C=C/c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95728686	QNVRAWFFTMOXEL-MNGMYOFXSA-N	472.607	3.104	0	1	JGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccccc1)O2	95755209	ZPQZMRPPCAYKJS-LZCXECNNSA-N	496.652	3.498	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CC3)CC[C@@H]21	95889080	ZHLZLPNOKHOQLT-SSPYTLHUSA-N	495.551	3.375	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95892267	ZFHJCXHZQGMPIN-SAWYMBPVSA-N	487.503	3.124	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccc1	95899438	QASCAURSKJYGLB-YTAKYCMFSA-N	450.535	3.126	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H]4CN(S(=O)(=O)c5ccc(F)cc5)C[C@@H]3N4)cc2)cc1	100101737	UMVPIISTUANPHN-QEIWAGNOSA-N	479.577	3.323	0	1	JGAF	
COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)nc3c2=O)ccc1OC[C@@H](O)C1CC1	118251914	NGHQAEQUCRYTTM-LJQANCHMSA-N	452.898	3.359	0	1	JGAF	
COC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@H]1c1cccc(NC(=O)NCCCN2CCCCC2)c1	169717213	MAJXEQPTAVXRPC-FYYLOGMGSA-N	484.597	3.478	0	1	JGAF	
CC(C)(c1nc(-c2cccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)S(=O)(=O)C1CC1	218140747	AEOPRKLLYCOWIZ-CQSZACIVSA-N	454.552	3.035	0	1	JGAF	
COc1ncccc1-c1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O	220116589	BTFBEMQWELWQHO-GOSISDBHSA-N	470.485	3.151	0	1	JGAF	
NC1=N[C@@](c2cc(NC(=O)c3ccc(OCc4ncco4)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1	226075345	MVZJHTYGEYEXBX-WTBBCNCBSA-N	473.411	3.234	0	1	JGAF	
C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	255199617	BHTRKEVKTKCXOH-CMHIAYDXSA-N	499.714	3.397	0	1	JGAF	
CO[C@@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C(=O)[C@@H]3O[C@@H](C)[C@@H]5CC(=O)[C@H]4[C@]35C)C2)O[C@H](C)[C@@H]1O	255277428	WOLJVUSLKTUJMB-KWIZPPHWSA-N	488.621	3.217	0	1	JGAF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Cl)cc2[nH]1	586934832	FDMURBUHBWCJCM-OAHLLOKOSA-N	462.380	3.324	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(Br)ncc4[nH]3)cccc12	586941243	HTTQNLMCKRUDBF-UHFFFAOYSA-N	460.357	3.418	0	1	JGAF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cccc(C(=O)OC)c5[nH]4)nc3n2)cn1	587129617	FCBHUNVJIZQHMJ-UHFFFAOYSA-N	466.452	3.393	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cc(SCC(=O)O)ccc12	587842735	FWAKLLQSZIKUEW-HOGDKLEQSA-N	451.317	3.495	0	1	JGAF	
Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccnc(N)c3[nH]2)cc1	587953221	HNWDVHQCUMXJGN-PMACEKPBSA-N	474.473	3.365	0	1	JGAF	
COc1ccccc1-c1csc2nc(N3CC[C@@H](C(N)=O)C3)nc(N3[C@H]4CC[C@H]3COC4)c12	653755660	KTJBYVUJMWEDGF-PMPSAXMXSA-N	465.579	3.046	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)c(CC(=O)NCCN(C)C)c(C)n2S(=O)(=O)c1ccccc1	653784811	BASBTMFPRSFTCI-UHFFFAOYSA-N	484.622	3.146	0	1	JGAF	
Cc1nn(CC(=O)OC(C)C)c(C)c1[C@@H]1N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21	962624461	CMMVKXMTUPUIBL-LIRRHRJNSA-N	455.433	3.038	0	1	JGAF	
CCOc1cc([C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)cc(I)c1O	962915879	VTUONGSBCHJIJR-GOEBONIOSA-N	457.239	3.223	0	1	JGAF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(C)CC(=O)C(=O)OC	962989406	PZNMDAANFLQRPJ-VWLOTQADSA-N	487.936	3.362	0	1	JGAF	
CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@H]1CC=CC[C@H]1C(=O)O	1772597654	ZUOUVHHVZFOWTG-WBVHZDCISA-N	487.553	3.495	0	1	JGAF	
O=C(CCN1C[C@@H]2CC[C@H](C1)O2)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2	1857580122	QYFMLIXFTNOWKM-OKILXGFUSA-N	455.609	3.257	0	1	JGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]35CO[C@@](C)(O)[C@@H]3CC[C@@]45O)C2)O[C@H](C)[C@@H]1N	2356481654	XPLAXRSHXHPUNS-GZKKOIALSA-N	493.685	3.341	0	1	JGAF	
O=C(O)Cc1nn(CC(=O)Nc2cc(C(F)(F)F)ccc2Br)c(=O)c2ccccc12	599189	KOWJJEXQISLJRF-UHFFFAOYSA-N	484.228	3.444	0	1	JGAF	
CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c1	4077328	SVDCAVNDVBOGPF-AKFKNWHVSA-N	464.566	3.028	0	1	JGAF	
CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]2(C)C2=CC[C@@H](C3=CC(=O)O[C@@H]3O)[C@]21C	14824642	KKTJDDVHQFZFRJ-NMRJPNLBSA-N	484.589	3.251	0	1	JGAF	biogenic
O=C(Nc1cccc2ccccc12)N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1nnnc1Oc1ccccc1	25408576	HZFTXDLQZHCWOY-MLNNCEHLSA-N	458.478	3.148	0	1	JGAF	biogenic
N[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21	26575910	BSLIFHYKMHFYPS-VWLOTQADSA-N	492.631	3.352	0	1	JGAF	
COc1ccc(OC)c([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCn4ccnc4)CC(=O)N23)c1	26771809	MZXVKJHDTHLDEJ-KCWPFWIISA-N	499.571	3.157	0	1	JGAF	biogenic
O=C(O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCCO)c3ccccc32)cc1	28569550	NSBXVRQFEZLQDE-UHFFFAOYSA-N	456.502	3.330	0	1	JGAF	
CC(=O)O[C@H]1OC(=O)C=C1[C@@H](O)C[C@H]1[C@](O)(CO)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C	38970399	QNZZHRCSGTYEAW-ROGWKWDBSA-N	478.626	3.492	0	1	JGAF	
COCC(=O)NCCCNc1nc(NCCCN(C)c2ccccc2)c2cc(OC)c(OC)cc2n1	82118751	YYTNIAOXPSMMQZ-UHFFFAOYSA-N	496.612	3.150	0	1	JGAF	
COc1cc2nc(N3CCN(C)CC3)nc(NCCCN(C)c3ccccc3)c2cc1OC	82130151	NPXDDYVHHCYNQF-UHFFFAOYSA-N	450.587	3.337	0	1	JGAF	
COc1cccc(NC(=O)NCCNC[C@H](O)COc2ccc(OCCOC3CCCC3)cc2)c1	95605584	FGVXQYYARHEHCG-NRFANRHFSA-N	487.597	3.184	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(CC2CCCCC2)C[C@@H]1C	95693452	DDFXZAACYDZOLE-GLDPYIMESA-N	495.686	3.444	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2cc(-c3ccncc3)ccc2S1(=O)=O	95702198	HYWAXWIQAKBFQX-OHUGHZGNSA-N	496.633	3.044	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)Cc1cccnc1	95702330	CVLCILHBMUDDKV-UMEGOILYSA-N	460.578	3.496	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95702977	WMLNUIQLZOVXNB-SELNLUPBSA-N	474.623	3.299	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)Cc1cccnc1	95708822	JGSOFAARFIQRDG-UMEGOILYSA-N	492.620	3.355	0	1	JGAF	
O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2ccc(OCCO)cc2)CC1	95785483	HSIZKUUCNJTFHA-UHFFFAOYSA-N	478.920	3.236	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCc3ccccc3)O[C@@H]1CO2	95888279	QIJXMYWWFUKJJH-KIFXHHALSA-N	479.577	3.165	0	1	JGAF	
COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccc(F)cc4)nn3)O[C@@H]2CO)cc1	95907552	VXZHVQNSNQLLRT-QNWVGRARSA-N	469.517	3.213	0	1	JGAF	
Cn1ccc(S(=O)(=O)NCc2ccc(-c3nnc4n3-c3cccnc3Nc3ccccc3-4)cc2)n1	96174037	ABZOANINYNNJQF-UHFFFAOYSA-N	484.545	3.265	0	1	JGAF	
Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccc(F)cc5C4)CC3)CC2)ccn1	96285174	MLBBOYBRPZGZGW-UHFFFAOYSA-N	455.553	3.114	0	1	JGAF	
Nc1nc2c(CCNCc3ccccc3)c3nc(NCCc4ccccc4)[nH]c3cc2c(=O)[nH]1	98207799	YCQZLEKKVPSANH-UHFFFAOYSA-N	453.550	3.369	0	1	JGAF	in-vitro
CC(=O)NCCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1	103248821	ZOTCGJSUBOIQLX-UHFFFAOYSA-N	484.418	3.330	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@H](N2C[C@H]4C[C@H]4C2)CC3)c1	144663851	XYIKZWZXWMRAEI-PZXVYJQKSA-N	476.646	3.491	0	1	JGAF	
CC(C)(CN1CCOCC1)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12	169704124	KKDAOAYKDHBBPF-OAQYLSRUSA-N	484.551	3.190	0	1	JGAF	
CCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@H](F)CC1	209925376	IGUUHCVFLJIDAQ-BXUZGUMPSA-N	479.532	3.405	0	1	JGAF	
COc1ccc(C(=O)NC2CCN(CCn3c(=O)ccc4ncc(F)cc43)CC2)cc1Cl	230561901	KOWIZGKBMLPJMR-UHFFFAOYSA-N	458.921	3.092	0	1	JGAF	
CC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl	474609358	QBJTZMHQYSXLMN-HXUWFJFHSA-N	471.970	3.488	0	1	JGAF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cnc3ccccc3c2[nH]1	586934875	FLDFFSOWYJITOI-KRWDZBQOSA-N	478.983	3.219	0	1	JGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(CC(N)=O)c2ccc(Cc3ccccc3)cc21	653884654	QSXPAJKEBYTBFG-IZZNHLLZSA-N	486.616	3.023	0	1	JGAF	
CCOC(=O)CCCCN1C[C@]2(c3c(ccc(OC)c3OC)C[C@H](C)N2C)[C@@H]2CCCN2C1=O	962631353	RFWIXHKPHYDKGS-RKVCDUFXSA-N	473.614	3.409	0	1	JGAF	
Cc1cc(C2=NN(C[C@H]3CC(Br)=NO3)C(=O)Cc3cc4c(cc32)OCCO4)cc(C)c1N	1772598235	AUEHVKZCUPPOIK-MRXNPFEDSA-N	499.365	3.291	0	1	JGAF	
Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1N[C@H]1C[C@@H](N(CCF)CCF)C1	1772602943	BUMNKOYIRRNDAN-IYBDPMFKSA-N	454.525	3.403	0	1	JGAF	
Cc1ccc([C@H]2CN(c3nnc(C(F)(F)F)s3)CCN2C(=O)C2CCS(=O)(=O)CC2)s1	1772612575	IGTXXMVQRRGUNL-CYBMUJFWSA-N	494.586	3.142	0	1	JGAF	
Cn1cnnc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)c(F)c2)c1	1772637729	QCHANKUYSBIRTG-HXUWFJFHSA-N	466.904	3.382	0	1	JGAF	
O=C(Nc1cc2ccc(N3CCOCC3)nc2cc1N1CCCCC1)c1cnn2cccnc12	1857560250	VPYLKSOSDMIVFP-UHFFFAOYSA-N	457.538	3.357	0	1	JGAF	
C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nccc(N4C(=O)OCC4(C)C)n3)cc2)CC1	1857593092	QQORLBOQQSPJOA-SFHVURJKSA-N	464.570	3.215	0	1	JGAF	
C[C@H](O)[C@H](NC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O	2356817200	DIPFIEWKTZWRRS-HATSXLJVSA-N	493.685	3.344	0	1	JGAF	
CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3ccc(Cl)cc3NC(=O)[C@@]12C	36387220	TWKMSTCJIKPBBW-AYFLJRIOSA-N	470.909	3.444	0	3	JGAF	
COC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)CC1	201457737	KZPNMCLLNIAFAB-VWNXMTODSA-N	466.534	3.210	0	3	JGAF	
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCC(N3CCCCC3)CC2)C[C@H]1C	2496543	UJOILLZNSZRSGL-OAHLLOKOSA-N	484.460	3.386	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@@H](c3cccc4ccccc34)[C@@H]2C(=O)NCCN2CCOCC2)cc1	4040800	BSMHODGJVWNGSI-VPUSJEBWSA-N	472.589	3.446	0	1	JGAF	
COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN2CCCC2)c(OC)c1	4080577	AIXFGTZJKWJHRL-AZGAKELHSA-N	480.609	3.464	0	1	JGAF	
C[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1	4381739	JTGYPPQIRIXXRV-PBXXJUDPSA-N	458.562	3.414	0	1	JGAF	
Cc1cccc(CS(=O)(=O)C[C@@H]2Nc3ccc(C(=O)NCc4ccccc4)cc3NC2=O)c1	8596301	QNHXYVPNIOWREI-QHCPKHFHSA-N	463.559	3.273	0	1	JGAF	
COc1ccc(-n2nc(C(=O)NCC(=O)N[C@H]3CCC[C@@H](C)[C@H]3C)c3ccccc3c2=O)c(OC)c1	9775925	ZYSCSSCVRVBIIR-LZJOCLMNSA-N	492.576	3.074	0	1	JGAF	
NC(=O)N1CCC[C@H](CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1	27989925	ZFMMYZMTTNRMCF-IQGLISFBSA-N	482.028	3.248	0	1	JGAF	
CS(=O)(=O)Cc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1	28897274	QJEQAJUGFHPAIA-UHFFFAOYSA-N	451.529	3.362	0	1	JGAF	
COc1ccc(-c2ccc(S(=O)(=O)[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1	34801852	BRPNMBTUBIMOLD-QFIPXVFZSA-N	479.510	3.275	0	1	JGAF	
COCCNC(=O)C[C@@H]1c2nc(-c3ccsc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43553661	NIYHRAPFQKDWGG-CXXPOSQYSA-N	464.653	3.440	0	1	JGAF	biogenic
COCCNC(=O)C[C@@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43554198	UAAMIMXIGBMEFK-ZZFRZPPWSA-N	495.686	3.086	0	1	JGAF	biogenic
COc1ccc(S(=O)(=O)N2CCC3(CC2)OCC(=O)N[C@@H]3c2ccc(Cl)c(Cl)c2)cc1	45201955	ZWDQXIJVLZLDBC-HXUWFJFHSA-N	485.389	3.413	0	1	JGAF	
CC(C)C[C@H](NC(=O)CN(c1nc(Cl)nc2[nH]cnc12)C1CC1)C(=O)OCc1ccccc1	45348332	XOHQJXGZBRWUFH-KRWDZBQOSA-N	470.961	3.249	0	1	JGAF	
CC(C)OC(=O)N1CCC(COc2ccc(N3CCN(C(=O)c4ccco4)CC3)nc2)CC1	49069626	FJNRWWDXXUTTCY-UHFFFAOYSA-N	456.543	3.273	0	1	JGAF	
COc1cccc(CNC(=O)[C@H](NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C(C)C)c1OC	82081971	XTZMPGYNSIZMKE-OAQYLSRUSA-N	481.505	3.158	0	1	JGAF	
COc1ccccc1CNc1nc(NCCCN2CCN(C)CC2)nc2cc(OC)c(OC)cc12	82126467	GQDOWSFVUWTHEW-UHFFFAOYSA-N	480.613	3.317	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O	82196540	GJRCYEALCZEIKO-FKVLARQCSA-N	469.607	3.023	0	1	JGAF	
O=C(O)c1cccc(CNc2c3n(c(=O)n(Cc4ccccc4)c2=O)[C@@H](c2ccccc2)CN3)c1	82224357	MFPYDUVFEPDRJT-JOCHJYFZSA-N	468.513	3.384	0	1	JGAF	
CC(C)NC(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)O[C@@H]1CO	95675506	MGIGDAYWWJNGIV-RJGXRXQPSA-N	455.555	3.101	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)C1CCC1)[C@H](C)CO2	95679346	RVQRGLWBRFNOOD-PMAPCBKXSA-N	488.629	3.351	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@H]1C	95688982	NNNVUZWVJCJNJO-GGUMNFRJSA-N	454.571	3.046	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)C(=O)C1CC1	95711794	AZLWLQUETWBTJM-MFEFFIJZSA-N	490.597	3.130	0	1	JGAF	
CCCNC(=O)N1CC2(CCN(C(=O)c3ccncc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO	95865762	XYJYZGOXYHFUIU-QFIPXVFZSA-N	491.592	3.214	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1	95899457	CNQYPUUXWXGXIM-HMMJVGNDSA-N	450.535	3.126	0	1	JGAF	
Cc1nc(-n2cnn(Cc3ccc(C(F)(F)F)cc3)c2=O)sc1C(=O)NCc1cccnc1	113374759	IQGJUDFNHPTCGC-UHFFFAOYSA-N	474.468	3.191	0	1	JGAF	
O=C(Cc1cn2nc(Cl)ccc2n1)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1	143660612	LRGJNYMKVMLWMP-UHFFFAOYSA-N	478.969	3.274	0	1	JGAF	
Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@H]3c3ccccc3OCCO)cc2)no1	169695638	JMKPOZKTQXTSHP-XZOQPEGZSA-N	477.517	3.305	0	1	JGAF	
CCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](N)[C@@H](F)CC1	169699397	IGUUHCVFLJIDAQ-FZMZJTMJSA-N	479.532	3.405	0	1	JGAF	
O=S1(=O)CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1	169706635	HKVDMDVJPHFROE-UHFFFAOYSA-N	463.567	3.468	0	1	JGAF	
CNCCS(=O)(=O)N[C@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21	202703129	CCGGKYGTRCIEJA-NRFANRHFSA-N	481.578	3.189	0	1	JGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1	299884941	USJWWWWNLWJGCP-FRGLQRNOSA-N	499.955	3.143	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C	299886293	WYKANLZKZDJSEW-JIMJEQGWSA-N	496.648	3.380	0	1	JGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4ccc5ncccc5c4[nH]3)c2c1)N1CCOCC1	586958832	IVLRUXDTZNNPSY-UHFFFAOYSA-N	461.503	3.053	0	1	JGAF	
COc1cccc(-n2c(N)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(O)nc2=O)c1	587759966	NIUFWCUIJJCBHU-MGNBDDOMSA-N	475.318	3.054	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)NCC23CN(C(=O)OC(C)(C)C)C3)N1	587774043	LQMVSRHIONVRGN-LAJNKCICSA-N	468.367	3.075	0	1	JGAF	
O=C(N[C@@H](COC(=O)[C@H](Cc1ccccc1)NC(=O)n1cncn1)Cc1ccccc1)c1ccccc1	653802032	KGCFNBJOORNUDO-RPBOFIJWSA-N	497.555	3.032	0	1	JGAF	
COC(=O)c1ccc(C(=O)OC)c(-n2cccc2[C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1	963228903	OQSFFOWYKOUYSN-URXFXBBRSA-N	485.496	3.287	0	1	JGAF	
Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@](C)(CO)c1ncc(CO)s1	1772577374	BHCYDICCFWLVTD-QHCPKHFHSA-N	488.516	3.086	0	1	JGAF	
C[C@H](CC[C@@H](O)C(CO)CO)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356307476	YKLYONKNUMNXON-VZIZCQNVSA-N	452.676	3.355	0	1	JGAF	
C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@H](C)[C@@H]2[C@@H]1O	2356319868	MDPLNLJDKUPMJM-XOHLJDMPSA-N	456.627	3.032	0	1	JGAF	
CO[C@H](CC[C@H](C)[C@H](OC(=O)C[C@H](O)[C@H](C)O)[C@H](C)C(=O)O)c1cc(O)ccc1Br	2356694319	ZMDNPAXGEYVRDA-DYKAHXCMSA-N	491.375	3.023	0	1	JGAF	
C=CC(C)=CC[C@H]1[C@@](O)([C@@H](O)SC[C@H](NC(C)=O)C(=O)O)[C@@H](O)C[C@H]2C(C)(C)CCC[C@]21C	2356796041	MTFOIHQNFFXXRF-GMGUNDLTSA-N	483.671	3.094	0	1	JGAF	
COCCN(C(=O)CCC(=O)Nc1cccnc1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1	6548797	KZMLRCATUGEYRP-RUZDIDTESA-N	466.582	3.466	0	3	JGAF	
COc1cc(Cc2nc3c(N)nc(F)nc3n2CCOC(C)C)c(Cl)c(OC)c1OC	1552695	UBRRCWZVFRRVKP-UHFFFAOYSA-N	453.902	3.243	0	1	JGAF	
COCCCNC(=O)c1ccc2c(c1)[C@@H](NCc1ccc(OC)cc1)CC1(CCN(C(C)=O)CC1)O2	2491877	SSVWXGZPGOFDHD-VWLOTQADSA-N	495.620	3.456	0	1	JGAF	
Cc1cc(C)c2c(=O)n(C[C@H](O)CN3CCN(c4cccc(C(F)(F)F)c4)CC3)sc2n1	32016506	OGGXJGRSPWEOJU-GOSISDBHSA-N	466.529	3.277	0	1	JGAF	
O=C(/N=c1/[nH]c2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)OCCF	34662432	YBWKVPPKGCRQAL-VWLOTQADSA-N	460.465	3.352	0	1	JGAF	
COc1ccc(CCNc2nc(N3CCCN(C)CC3)nc3cc(OC)c(OC)cc23)cc1	82132119	LKSKMXZPDMPNBN-UHFFFAOYSA-N	451.571	3.452	0	1	JGAF	
CC(C)OC(=O)N1CCC(N(C)c2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1	88385415	SLSPNYOCUFUUHM-UHFFFAOYSA-N	491.589	3.159	0	1	JGAF	
O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	95795866	UOPCWUZGXYLQPD-WMTXJRDZSA-N	464.472	3.230	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC3CCCCC3)O[C@@H]1CO2	95887982	YLSJJEXLPRQGDE-IEIRFRATSA-N	486.613	3.295	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1	95888090	IXRCFMPTAPNMLY-VCOUNFBDSA-N	484.528	3.377	0	1	JGAF	
O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NC3CCCCC3)O[C@H](CO)[C@H]1O2	95901347	YJICSJBCLFBOIJ-YRGRZTQCSA-N	479.577	3.096	0	1	JGAF	
CC[C@@H]1[C@H]2NN=CN2c2cnc(Nc3ccc(C(=O)NC4CC4)cc3OC)nc2N1C1CCCC1	95921028	BNAAGNVFCJFJIF-XXBNENTESA-N	476.585	3.341	0	1	JGAF	in-vitro
CN(C)C[C@@H](OC(=O)N1Cc2c(Nc3ncnc4c3ncn4C)n[nH]c2C1(C)C)c1ccccc1	117598665	IPZRNWVYAFZMLF-QGZVFWFLSA-N	475.557	3.320	0	1	JGAF	
COC1CCC2(CC1)Cc1ccc(Br)cc1[C@@]21N=C(N)N(C[C@@H]2CCCO2)C1=O	140561974	YKJDKTRTFFLQOM-YECRBCFNSA-N	462.388	3.112	0	1	JGAF	
NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O	167209201	VKZAQVIYSIRHRU-LJHZMQABSA-N	476.662	3.292	0	1	JGAF	
CNC(=O)CCc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1	169696756	XMKJWCABDCDRHE-XZOQPEGZSA-N	488.544	3.222	0	1	JGAF	
CCN1C(NCc2cc(OC)c(OC)c(OC)c2)=N[C@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C	195344432	WNAPNRQBXVBFRO-NPFVIJTESA-N	455.555	3.413	0	1	JGAF	
Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)[C@H]2CCCS2)o1	207374520	KCVWGCOBGFLUEB-SJORKVTESA-N	455.536	3.384	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c12	586998041	GEERZIMDZROVEC-VOTSOKGWSA-N	450.314	3.475	0	1	JGAF	
COc1cc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2cc1F	587139889	RNRAQRIFQQBNKK-UHFFFAOYSA-N	488.310	3.300	0	1	JGAF	
CN(C)CCOc1ccc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c2c1	587183024	AEZZWNABURAXQG-INIZCTEOSA-N	450.324	3.350	0	1	JGAF	
CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587616073	YYOQNPIQFLVEFG-OYRDERLMSA-N	479.510	3.376	0	1	JGAF	
COC(=O)C[C@H](C)Cc1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1	587785113	LRKOTDFPCWUBQO-LJQANCHMSA-N	477.609	3.347	0	1	JGAF	
O=C(N[C@H](COC(=O)[C@H](Cc1ccccc1)NC(=O)n1cncn1)Cc1ccccc1)c1ccccc1	653700272	KGCFNBJOORNUDO-DQEYMECFSA-N	497.555	3.032	0	1	JGAF	
CCOC(=O)C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21	962898817	MOZKHHHDCRRRCY-UWJYYQICSA-N	453.388	3.209	0	1	JGAF	
CCOC(=O)[C@H]1CC[C@]2(CCCN1C(=O)OC(C)(C)C)N[C@H](C(=O)O)Cc1cc(C)c(O)cc12	963491221	LPXGPSPSYUXSJX-CEYNDMKZSA-N	476.570	3.238	0	1	JGAF	
Cc1cc2c(cc1O)[C@H](c1ccc(O[C@H](C)C(=O)O)c(Br)c1)N[C@H](C(=O)O)C2	963529798	YNOSWOHTPBTSMV-LOTHZSBOSA-N	450.285	3.003	0	1	JGAF	
COc1cc2c(cc1OC)[C@@H](C(C)(C)S(C)(=O)=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963808238	PNJOPXNCKIORIN-QHCPKHFHSA-N	484.574	3.317	0	1	JGAF	
COC(=O)N1CCC(CN2CCC(CNC(=O)c3cccn4cc(C(C)C)nc34)CC2)CC1	1857755720	XYKRCTZIRYSQOK-UHFFFAOYSA-N	455.603	3.378	0	1	JGAF	
COC(=O)c1c(C)cc(OC)c(C=CC(=O)O)c1Oc1c(O)c(C)c(O)c2c1[C@H](OC)OC2=O	2356334800	NJXPKCFORWWXRW-HSZRJFAPSA-N	474.418	3.215	0	1	JGAF	
C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(=Nc3ccccc3)[nH]c1[C@H]2CC(=O)NC1CC1	2356765898	XKNUSJLNUJYBFC-XZCONOBCSA-N	455.624	3.393	0	1	JGAF	
CCOC(=O)C1=CC(=CCN2C=CNC2)c2c(cc3c(c2OC)C[C@H]([C@@](C)(O)C2CCCC2)O3)O1	2356816395	DAQVZIRKRRZHHM-KCWPFWIISA-N	482.577	3.497	0	1	JGAF	
COC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(-c3ccc(OC)cc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	36386421	JBAIXYUJFQJPSZ-PIXQIBFHSA-N	450.535	3.195	0	3	JGAF	
CN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1	13538500	JISUVVYQUNDVBH-UHFFFAOYSA-N	498.583	3.142	0	1	JGAF	
CCC(=O)O[C@]1(C(=O)COC(C)=O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	27430935	MBOYWXMXPIDYFF-BNCGQMCCSA-N	472.578	3.335	0	1	JGAF	
CCN(CC)CCCNc1n[nH]c2c1CCCc1cc(N3C[C@H](CNC(C)=O)OC3=O)ccc1-2	28950291	ZXIRGYWWEAAXHS-FQEVSTJZSA-N	468.602	3.171	0	1	JGAF	
CNC(=O)[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1	43072046	IHKUIHITJQZGIU-ZDUSSCGKSA-N	475.548	3.105	0	1	JGAF	
COc1ccc(NC(=O)N[C@@H]2C(=O)N(CCC(C)C)c3ccccc3N(CCN(C)C)C2=O)cc1	72177008	LPGHVRUYPHPZBN-HSZRJFAPSA-N	481.597	3.173	0	1	JGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)NC)CC1(CCCCC1)O2	82180364	HJXGGPTWPIMSLB-PZJWPPBQSA-N	461.603	3.392	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2F)N(C(=O)CN(C)C(=O)c2ccccc2)C1	82198692	RJBGOGWJIPLIEL-FYYLOGMGSA-N	469.557	3.000	0	1	JGAF	
CCCCOCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)CP(=O)(OCC)OCC	82199259	FLAJJCZNVKGXLU-VQTJNVASSA-N	478.567	3.362	0	1	JGAF	
O=C(N[C@@H](CO)Cc1ccccc1)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1	82208400	GJJCLKGSDJTBRD-VJBWXMMDSA-N	454.567	3.179	0	1	JGAF	
N=C(N)c1ccc(CNC(=O)[C@@H]2CC3(CCCC3)c3c(Cl)nc(NC4CCC4)c(=O)n32)cc1	95586668	SXJDVALQPLDIFB-KRWDZBQOSA-N	468.989	3.218	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CC1CCOCC1)C[C@H](C)[C@H](OC)CN(C)C2=O	95687147	RCCAWNPKHJWALP-AXHZCLLHSA-N	475.630	3.268	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)N(C(C)=O)C[C@@H](C)[C@@H](OC)CN(C)C3=O)cc1	95689301	WLFCSTFPAYFGAE-UZEJHQAJSA-N	497.592	3.300	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1cccc(F)c1)CC31CN(CC2CC2)C1	95868858	YUKWCFKXXXFVNC-HSZRJFAPSA-N	463.553	3.479	0	1	JGAF	
CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]2N1Cc1ccccc1F	95880667	HTRMLXAVNTVEKH-MHOPESGUSA-N	479.527	3.093	0	1	JGAF	
CN[C@H]1CCc2ccc(OCCNS(=O)(=O)c3cn(C)cn3)cc2[C@H]1Cc1ccccc1Cl	143250343	IZQIHHSTTNUPGR-GGAORHGYSA-N	489.041	3.291	0	1	JGAF	
Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(O[C@H]4CCOC[C@@H]4O)ccc3F)nnc12	145787050	CGVKAVIVXCNQGT-HOTGVXAUSA-N	463.391	3.334	0	1	JGAF	
CN(c1ccc(C(=O)NC[C@H](O)c2ccccc2)cc1F)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1	149056793	HTTFBRAIXNPVEK-XXBNENTESA-N	474.540	3.276	0	1	JGAF	
COCCN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCC(OC)CC1	201238909	YUNUSZSFKORMMO-DFTBRHRKSA-N	458.562	3.355	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)[C@H](C)O)cc1	586935095	JNLZKUIPAFTCMO-OYHNWAKOSA-N	465.531	3.203	0	1	JGAF	
COC(=O)c1cc(Cl)c2[nH]c(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)nc2c1	587121046	PGSYDVADRIMWFP-UHFFFAOYSA-N	453.808	3.427	0	1	JGAF	
Cc1nn(CCS(C)(=O)=O)c(C)c1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587607852	OCEHVMHSDGMIMU-REWPJTCUSA-N	456.520	3.127	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2c(O)nc(=O)n(Cc3ccccc3)c2N)N1	587756347	DDUGJJYCMPIFFC-AMXDTQDGSA-N	473.346	3.279	0	1	JGAF	
CCOC(=O)[C@@H]1C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)[C@H](C(=O)OCC)CC1=O	587800427	WYBCGDAKVKXOSB-VKQKOJTFSA-N	470.335	3.039	0	1	JGAF	
O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c12	587970254	DPFOTEMFVDFAFD-BTTYYORXSA-N	451.332	3.472	0	1	JGAF	
Cn1cnc2c1c(=O)n(CCCC[C@@]1(C)NCCc3cccc(-c4ccccc4)c31)c(=O)n2C	962661701	DGLONBVUMGOJSB-HHHXNRCGSA-N	457.578	3.332	0	1	JGAF	
N[C@H]1[C@@H]2CN(c3ncc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc3-c3cc[nH]n3)C[C@H]12	1772652183	XUMAUMKGZFLKEI-VQFNDLOPSA-N	460.872	3.285	0	1	JGAF	
CN(Cc1cc([C@@H](CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(=O)(=O)c1cccnc1	1857608809	MFYPHSBKCCZZFC-LJQANCHMSA-N	499.980	3.444	0	1	JGAF	
O=C1COCCN1c1ccc(Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1	1857636984	ZHWWUJBSFGQKFM-UHFFFAOYSA-N	481.944	3.212	0	1	JGAF	
CC(C)(CO)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ncc(C(=O)Nc3ccccc3)[nH]2)c1	1857642095	YHCWZSKRFJHNBD-UHFFFAOYSA-N	469.929	3.202	0	1	JGAF	
COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@@H](NCc4ccc(Cl)c(Cl)c4)[C@@H]3O)c2cc1OC	2356296768	NWTBFJQFAWCKRQ-AANPDWTMSA-N	480.348	3.176	0	1	JGAF	
CCCCCC[C@H](O)C=CC(=O)O[C@@H]1[C@H](C)O[C@@]2(C)[C@@H](OC(=O)[C@@H](C)[C@H]2OC(C)=O)[C@@H]1C	2356684850	ZLZXAWHFKFHHNF-FMVKJDKZSA-N	454.560	3.092	0	1	JGAF	
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)cc1)N1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@]21CC	12726644	WFQRWXXAAFAOAG-VLECTGLKSA-N	461.518	3.297	0	3	JGAF	
COc1ccc(CNC(=O)CN(Cc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1	13501309	FQMYTKPOLKBXLS-UHFFFAOYSA-N	460.534	3.154	0	3	JGAF	
CC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21	764907	ZYSKVRHMDUQAOX-FYYLOGMGSA-N	493.608	3.069	0	1	JGAF	
COc1cccc(N2C(=O)[C@@H]3C[C@@H](NC(=O)c4ccc(SC)cc4OC)CCN3C2=O)c1	3840393	ALTFAWYHTUTBCW-LIRRHRJNSA-N	455.536	3.155	0	1	JGAF	biogenic
CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1	4381851	DFMQXZJLEHLUOV-JRFVFWCSSA-N	491.613	3.453	0	1	JGAF	
O=C1CCc2cc(S(=O)(=O)N[C@@H](C(=O)NCc3ccc(F)cc3)c3ccccc3)ccc2N1	9610599	MSLWJXTYAJIUFD-HSZRJFAPSA-N	467.522	3.046	0	1	JGAF	
N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)cnc(NCCc3ccccc3)c2=O)cc1	13526894	LCUWMESZRJBSMN-UHFFFAOYSA-N	480.572	3.165	0	1	JGAF	
COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3nc(C)ccc23)CC1	13764616	YBGJFTRZZKYHBW-UHFFFAOYSA-N	480.588	3.412	0	1	JGAF	
CC(C)(C)OC(=O)NCCCC(=O)Oc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O	28966297	LSYLOPXITKTRSV-UHFFFAOYSA-N	487.461	3.493	0	1	JGAF	
Cc1ccc(CNC(=O)COc2ccc(OCCNC[C@@H](O)COc3ccccc3)cc2)cc1	29473064	GTDJBVBKSOXOMT-HSZRJFAPSA-N	464.562	3.099	0	1	JGAF	
CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(CC(=O)O)cc4)nn3C)ccc2[nH]1	73163090	UHHFYGOUQISNPH-UHFFFAOYSA-N	460.490	3.302	0	1	JGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4cnccn4)C3)nc(NCc3ccccc3)c2cc1OC	82119174	BJPWTAAGBSSYGF-GOSISDBHSA-N	485.548	3.058	0	1	JGAF	
Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](O)C(C)C)c(C)c1	84618507	JYGYIGUBUHBJFP-JTHBVZDNSA-N	479.543	3.344	0	1	JGAF	
CC1(C)O[C@@H]2OC(=O)C=C[C@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	95619885	ZYPFSBYGJYBBBK-KMBNLPIPSA-N	468.502	3.261	0	1	JGAF	endogenous,in-man
O=C(CCN1CCCCC1)N[C@@H]1CC[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)O[C@H]1CO	95675353	QXXUXEAVRGHKMM-NJYVYQBISA-N	486.440	3.014	0	1	JGAF	
COc1cccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CC2CC2)O3)c1	95727367	QTELOAMSFJGCTO-XFAGBWLFSA-N	481.593	3.236	0	1	JGAF	
C[C@@H](O)CNC(=O)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1	96173238	IIIVLZIYPZVTCR-QHCFZIRBSA-N	466.022	3.025	0	1	JGAF	
CCCC[C@@H]1C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)=C(C)N=C(C)/C1=C(/O)OC	100022832	PIHCBGBLWLZWOF-XENKUQMPSA-N	476.551	3.345	0	1	JGAF	
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NCc2ccccc2)C(C)C)ccc1OC	143167836	WFYNQDLPGCLAMW-BJKOFHAPSA-N	469.626	3.339	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](N2CCC2)CC3)c1	199680829	BIPXSEJLJGIGOE-LOSJGSFVSA-N	480.634	3.124	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@H](N2CCC2)CC3)c1	199680838	BIPXSEJLJGIGOE-JWQCQUIFSA-N	480.634	3.124	0	1	JGAF	
CCOCCCN1CCN(C(=O)c2cc3c(cc2C)nc(O)c2cnn(C4CCOCC4)c23)CC1	261084079	CFWPQLSVHJFFQF-UHFFFAOYSA-N	481.597	3.134	0	1	JGAF	
CC[C@@H](COC)Nc1nc(N2CC[C@@H](NC(=O)c3ccoc3)C2)nc2cc(OC)c(OC)cc12	299877917	ICBGYGRGFQTTBV-DLBZAZTESA-N	469.542	3.086	0	1	JGAF	
Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(I)cnc4[nH]3)CC2)cc1	586955779	VHQBVANAMJFXRN-UHFFFAOYSA-N	482.347	3.439	0	1	JGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4c(Cl)c(Cl)cnc4[nH]3)c2c1)N1CCOCC1	586956696	GEHHWVKPBIUQSQ-UHFFFAOYSA-N	480.333	3.206	0	1	JGAF	
C[C@H](NS(=O)(=O)c1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1)C(=O)O	587608678	RTWIWGUNYWTKMG-OSZRXVRWSA-N	483.498	3.021	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc2)N1	587842266	TXPHBZXEWVVZAY-FKANQGBASA-N	485.375	3.137	0	1	JGAF	
CO[C@H]1C[C@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CCC(F)(F)C2)n1	653760701	QGVYNAAABRRDDY-GUTXKFCHSA-N	468.455	3.181	0	1	JGAF	
O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@@H](NCCN1CCOCC1)CC3	1772605440	FJSCNYYPQPQONC-QFIPXVFZSA-N	474.630	3.439	0	1	JGAF	
CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(S(C)(=O)=O)c3)c2)CC1	1772624500	UZOZBTCRTQGNOO-UHFFFAOYSA-N	471.623	3.469	0	1	JGAF	
COCO[C@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C[C@@H]1O	1772636731	XAFWCCIFPPZXSN-OALUTQOASA-N	463.412	3.247	0	1	JGAF	
CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCCN1CCN(c2cnccn2)CC1	1857653985	WFEZOHPZFDVRPN-UHFFFAOYSA-N	450.539	3.384	0	1	JGAF	
CC(C)c1ccc(CC(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2ccc(F)cc2F)cc1	61898337	ACZFHFPVVCYOEL-QFIPXVFZSA-N	450.507	3.127	0	3	JGAF	
COc1ccc(-n2nc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3c2=O)c(OC)c1	2942960	NJONACCQNFBGQQ-UHFFFAOYSA-N	459.458	3.426	0	1	JGAF	
O[C@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O	4012552	IAEIBZGLRQJURL-YUDMECHNSA-N	450.531	3.452	0	1	JGAF	
COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CC(=O)O)C(=O)[C@@H]2OC(C)=O)cc1	13450617	SDUWMKKHTGBHGZ-MGPUTAFESA-N	451.397	3.403	0	1	JGAF	
CC[C@@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(=O)[nH]c2c1	28640955	XLFCALNXTMORLB-OAQYLSRUSA-N	466.557	3.262	0	1	JGAF	
CN(Cc1cc2c(s1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn2C)C[C@H](O)c1cnccn1	28822522	MWCVTXKYFQJPGY-NRFANRHFSA-N	498.008	3.139	0	1	JGAF	
CCOCCOc1ccn2ncc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)c2c1	82149168	PKJVDKUHFZYEMN-UHFFFAOYSA-N	495.624	3.090	0	1	JGAF	
O=C(CCc1cccnc1)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@@H](c1ccccc1)CN2	82210683	XADYSONFNQVHTC-JOCHJYFZSA-N	485.519	3.179	0	1	JGAF	
CC[C@H](CO)Nc1nc(NCc2ccc(OCCCO[N+](=O)[O-])cc2)c2ncn(C(C)C)c2n1	95601551	APLOEVSCLRUSMX-QGZVFWFLSA-N	473.534	3.179	0	1	JGAF	
COc1ccccc1NC(=O)NCCNC[C@@H](O)COc1ccc(OCCOC2CCCC2)cc1	95602217	MVDPQSQVDQGQIE-HXUWFJFHSA-N	487.597	3.184	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(/C=C/c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95605718	YVQHZTJPCFDKRP-WLHSWILPSA-N	486.634	3.494	0	1	JGAF	
COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCNC(=O)Nc3cc(F)ccc3F)O[C@H]2CO)cc1	95678323	CXRYDROHJOKZNG-CUWPLCDZSA-N	478.496	3.215	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3C)cc2OC[C@@H](C)N(C)C[C@H]1C	95692334	VMCYUUKPCWGJCJ-PWHSHALESA-N	489.638	3.232	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95692480	MJQDMCPXEXXQJL-OBWXTZQISA-N	485.556	3.431	0	1	JGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c2ccncc2)O3)cc1	95700623	WGSGXVSODFBLEX-ZYLNGJIFSA-N	488.588	3.444	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)CC1CC1	95701807	KPTGPYKHLDIUOI-XLNZFTOWSA-N	458.624	3.464	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCN(C)C)OCc2ccccc2-c2ccccc2C1=O	95872853	IEBNCDQMHLDDBS-SWYRRKHMSA-N	481.637	3.122	0	1	JGAF	
CO[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO	95899039	BNYRIOADMGPGIR-YCRNBWNJSA-N	469.047	3.495	0	1	JGAF	
COC(=O)[C@H](C)Nc1cc(NS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)ccc1OC	96908618	KFSANEOENJHFIB-HBWSCVEGSA-N	480.539	3.107	0	1	JGAF	
O=C1NC2(CCC(NS(=O)(=O)c3cccc(Cl)c3)CC2)C(=O)N1CCOc1ccc(F)cc1	103167854	BXSQVYRWLVCYDW-UHFFFAOYSA-N	495.960	3.070	0	1	JGAF	
Cc1nn(-c2cc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c(F)cc2Br)c(=O)n1C(F)F	103210835	YJIXPRMTTXCFOV-UWVGGRQHSA-N	473.249	3.319	0	1	JGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(CN4C[C@@H]5CC[C@H](C4)N5)cn3)nc2n1C1CCCC1	113524589	OLHGFHRURCFMRB-BGYRXZFFSA-N	474.613	3.323	0	1	JGAF	
Cc1nc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@H](N)CC3)cn1C	142069076	QYHUYRMUHOEFMM-DHIUTWEWSA-N	489.041	3.339	0	1	JGAF	
O=C(c1cc2cc(Nc3nccc(-c4cc(OC5COC5)ccn4)n3)ccc2[nH]1)N1CCCOCC1	144297233	GLVJIFLQBWFYAR-UHFFFAOYSA-N	486.532	3.404	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC2(CCNC2)CC1	169699293	WUYNXXLCTJVICF-UHFFFAOYSA-N	473.553	3.236	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)N[C@H](CO)c2cccc(Cl)c2F)c2ccccc21	200850931	JCHCBVSOFPEDJW-JYZDKYBVSA-N	499.930	3.063	0	1	JGAF	
CC(C)(C)n1nnnc1[C@H](c1ccc2c(c1)OCO2)N1CCc2c([nH]c3ccccc23)CC1=O	210352541	JHRXMRMBPPTVTQ-QHCPKHFHSA-N	458.522	3.355	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)CC(C)(C)O)ncc3Cl)C2)cc1	261075947	AXDGWPHZSMCKCY-HNAYVOBHSA-N	461.994	3.192	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)CC(F)(F)F)ncc3F)C2)cc1	261127557	KNVRPLRVOLKDDO-SUMWQHHRSA-N	455.456	3.469	0	1	JGAF	
NCCCCN(C[C@@H]1CN(C(=O)OCc2ccccc2)CCN1)[C@H]1CCCc2cccnc21	473166000	CZHUHYRWCIYDBB-RPWUZVMVSA-N	451.615	3.111	0	1	JGAF	
CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1	586984674	OBRCTEQZBIRELI-NRFANRHFSA-N	456.388	3.497	0	1	JGAF	
O=S(=O)(NCc1nc2cccc(I)c2[nH]1)c1ccc(F)c(F)c1F	587134926	WOKYQYSRUIHKIX-UHFFFAOYSA-N	467.210	3.063	0	1	JGAF	
COc1cc2c3c(c1)O[C@]1(c4ccccc4C(=O)c4cc(C(=O)O)c(C(=O)O)cc41)[C@@H](C2)C3=O	587451895	RYYFMBDJWOACRQ-SIBVEZHUSA-N	456.406	3.327	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1	587839507	HLHCXJSFAWPWLX-RNODOKPDSA-N	469.376	3.233	0	1	JGAF	
O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@](c2ccc(Br)s2)(C(O)O)N1	962929192	SFHYFURFOHIWRL-HRAATJIYSA-N	492.347	3.162	0	1	JGAF	
C[C@@H](CO)Nc1cc(-n2ccc3cc(F)cnc32)ncc1C(=O)N[C@H]1CC[C@H](C(C)(C)O)CC1	1772597137	LWSDOJVPIQWVPD-IEZWGBDMSA-N	469.561	3.412	0	1	JGAF	
CC(C)CN(C)C(=O)c1n[nH]c2cc(O)c(C(=O)N(C)c3ccc(N4CCOCC4)cc3)cc12	1772648452	WGOODDGVJPEWGA-UHFFFAOYSA-N	465.554	3.110	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)CC[C@]21NC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)C1=O	1857633375	AKKOLAYSRGICKG-SOKVYYICSA-N	474.561	3.166	0	1	JGAF	
Cn1cc(C(=O)N2CC(Oc3cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c3)C2)cn1	1911576627	UBYILWVEJSMRTQ-UHFFFAOYSA-N	451.914	3.267	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1cc3c(cc1[C@H](OC(C)=O)[C@@H]1COC(=O)[C@@]1(C)C2)OCO3	2356586189	PCFCVUZAHKQESN-YVPSIOQSSA-N	470.474	3.448	0	1	JGAF	
COc1cc([C@H]2Oc3cc([C@H]4CC(=O)c5c(O)cc(O)cc5O4)ccc3O[C@@H]2CO)ccc1O	2573217	GCUMQFLUDKFIJH-RZPHLTDDSA-N	466.442	3.392	0	1	JGAF	
COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCCN1CCCC1	4040116	VVDPYYFNEWBBIQ-ZCYQVOJMSA-N	450.583	3.455	0	1	JGAF	
Cc1sc2ncn(CC(=O)Nc3ccc(F)cc3)c(=O)c2c1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1	9935416	CAPHSFXNHURUMR-OKILXGFUSA-N	492.598	3.211	0	1	JGAF	
O=C(O)[C@H](Cc1ccccc1F)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	13438708	YKTFSYAGPCXYHA-ROUUACIJSA-N	489.352	3.098	0	1	JGAF	
C[C@H]1CCCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1	13782558	QWYULBQCYGUSGL-MHECFPHRSA-N	478.618	3.272	0	1	JGAF	
COc1cc(F)ccc1[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1Cc1ccccc1	13977970	QXCLKWWLWQSXHF-XMMPIXPASA-N	486.551	3.449	0	1	JGAF	
CC(=O)OC[C@]1(C)CCC[C@]2(COC(C)=O)C3=C(C[C@H](OC(=O)c4ccccc4)[C@H]12)C(=O)OC3	14781292	ISPOIRCRAAHBEV-DDOAZUFRSA-N	470.518	3.388	0	1	JGAF	biogenic
COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NS(=O)(=O)c3ccccc3)c2=O)cc1	25423231	GTWQHHAHCLJFTI-MSOLQXFVSA-N	494.573	3.309	0	1	JGAF	biogenic
CC(C)[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1cc2cc(F)ccc2[nH]1	72141040	PJNHTJBHQKTGOS-XMMPIXPASA-N	477.584	3.490	0	1	JGAF	
Cc1cc(S(C)(=O)=O)cnc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C	82148877	KVKXUDOKQOIWMV-UHFFFAOYSA-N	463.560	3.024	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)c1cccnc1	95699674	CBQGBXGYJCZTAO-PMAPCBKXSA-N	464.566	3.036	0	1	JGAF	
CCn1cc(C(=O)Nc2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21	96905721	ILKFUXARGZHQDZ-CQSZACIVSA-N	456.493	3.359	0	1	JGAF	
CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(Br)o1	101129415	XSINIJBRURGTOY-LLVKDONJSA-N	462.300	3.352	0	1	JGAF	
CCN(CC)CCCn1c(=O)/c(=C\c2ccc(F)c(F)c2)s/c1=C1\C(=O)Nc2ccc(F)cc21	101745138	NPRJNAAUEYBLPR-CVULPMOVSA-N	487.547	3.039	0	1	JGAF	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1ccc(OCC(=O)N2CCCCC2)cc1	103204471	PNEKSUMNKDIYOX-HSZRJFAPSA-N	456.539	3.049	0	1	JGAF	
CC(=O)c1cn(CC(=O)N2C[C@@H]3C[C@@H]3[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cnccc12	147826070	SXTNOQAEMMAYBT-YGJVYZRNSA-N	468.916	3.195	0	1	JGAF	
COC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21	169300699	GRSNZIXTAIBHDL-GBXYDCMPSA-N	498.535	3.328	0	1	JGAF	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1	195270820	ZEABYCXQNJNAHU-OGUPRHQYSA-N	467.613	3.447	0	1	JGAF	
CCOc1ccc(Nc2nc(=O)n(C[C@H](C)C(=O)OC)c(=O)n2Cc2ccc(Cl)cc2)cc1C	200504813	AHRHHAOVZLVQPW-INIZCTEOSA-N	486.956	3.367	0	1	JGAF	
CC(C)(C)OC(=O)[C@@H]1C(=O)NC(=O)C[C@H]1[C@H](COCc1ccccc1)OCc1ccccc1	254075962	HAOIFJCZNKBZFR-FUDKSRODSA-N	453.535	3.409	0	1	JGAF	
O=C(O)c1nn(Cc2nc3ccc(OC(F)(F)F)cc3[nH]2)cc1I	587186588	ZPVVQELCBPDBNI-UHFFFAOYSA-N	452.130	3.009	0	1	JGAF	
C[C@H](Oc1ccccc1)C(=O)NCc1nc2c(I)cnc(Cl)c2[nH]1	587225746	SKYRJCSNFLLTDB-VIFPVBQESA-N	456.671	3.300	0	1	JGAF	
Cc1cc(N)c2c(c1)C(=O)CC(c1nc3c(s1)CN(C)CC3)(c1nc3c(s1)CN(C)CC3)O2	587412855	CYRGLQZMMSSLLJ-UHFFFAOYSA-N	481.647	3.375	0	1	JGAF	
O=C(N[C@]1(C(=O)O)CCc2nc3nc(O)nc(O)c3cc2C1)OCC1c2ccccc2-c2ccccc21	587555088	NVCXFHBJIHDYSH-HHHXNRCGSA-N	498.495	3.287	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CN2C(=O)c3ccccc3S2(=O)=O)N1	587846102	TXXXGTFFMWKEFA-NSPYISDASA-N	453.333	3.182	0	1	JGAF	
CC(=O)O[C@H](C[C@H](O)/C(C)=C/COc1ccc(CCNC(=O)c2ccccc2)cc1)C(C)(C)O	685935982	QLDSJOZIZGDKNT-OYNCTQFESA-N	469.578	3.438	0	1	JGAF	biogenic,in-vitro
O=C1COc2ccc(CNC(=O)c3nc(O)c4c(CCc5ccccc5)csc4n3)cc2N1	1772643157	CSGNSDMLNGXHMQ-UHFFFAOYSA-N	460.515	3.443	0	1	JGAF	
CCCc1nn(C)c2c(N3CCC(O)CC3)nc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc12	1857593976	VRAQMKCTMUHKOP-CMDGGOBGSA-N	467.570	3.473	0	1	JGAF	
CN(C)CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N[C@H](CO)Cc2ccccc2)cc1	1857749275	HETTYYWLPARSLU-GICXXDNVSA-N	487.600	3.118	0	1	JGAF	
Cn1ncc2c1CN(C1=Nc3c(C(N)=O)cccc3[C@H](NCc3c(F)cccc3C(F)(F)F)N1)C2	1857756931	MFJHTVYTCXOXQB-OAQYLSRUSA-N	487.461	3.072	0	1	JGAF	
Cc1ncccc1-c1cc(N2C[C@@H](N3CCN(C(=O)c4nccs4)CC3)CC2=O)ccc1F	1857763519	GGCIWFMTRKGCPU-SFHVURJKSA-N	465.554	3.216	0	1	JGAF	
COc1cc([C@@H]2Oc3ccc(-c4oc5cc(O)cc(O)c5c(=O)c4O)cc3O[C@H]2CO)ccc1O	2356384471	SCPXVNQGJQJUJB-RDPSFJRHSA-N	480.425	3.164	0	1	JGAF	
C[C@H](C=C[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC(=O)O	2356629354	BCOCYZFBZDJHOV-MMRNXJPFSA-N	464.643	3.366	0	1	JGAF	
CC(C)C[C@@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N[C@@H]1CCCc2ccccc21	6577206	NPXLKOSCHJDLOI-WOJBJXKFSA-N	471.579	3.018	0	3	JGAF	aggregator
Cc1cc(C)cc(CC(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2ccc(Br)cc2)c1	61896038	NIUQQNFAFBWRNP-OAQYLSRUSA-N	479.396	3.105	0	3	JGAF	
CC1(C)CC(=O)C(Sc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2Cc2ccco2)C(=O)C1	101728745	BEATVLYTMJYSDS-UHFFFAOYSA-N	488.591	3.377	0	3	JGAF	
CCCOc1ccc([C@H]2CN3C(=O)CN(CCO)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OCC	2133481	MKAZWVQWIVARJP-PIIWDFAUSA-N	491.588	3.379	0	1	JGAF	biogenic
CNC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3N)cc21	2487512	XIAOBVOAXLWHKS-NRFANRHFSA-N	454.571	3.479	0	1	JGAF	
CN(C(=O)c1ccc2c(c1)C[C@H](CC(=O)O)C(=O)N(CCc1ccccc1)C2)c1ccc(C(=N)N)cc1	13782909	RIDAEANAMCADNQ-XMMPIXPASA-N	498.583	3.466	0	1	JGAF	
COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)Cc3ccccc3)c2=O)cc1	25409861	AAOUPCUVIHJQTR-CTNGQTDRSA-N	457.530	3.298	0	1	JGAF	biogenic
CO[C@@H]1CCC[C@@H](C(=O)CN2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)C1	27428968	UHFGEKKRWIBCPB-BXXSPATCSA-N	472.626	3.294	0	1	JGAF	
CN1CCN(CC(=O)N[C@@H]2CC3(N(C)C)C[C@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1	40395361	JMAOZDWVBBGYDL-DFINWVHASA-N	460.666	3.400	0	1	JGAF	
COc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1	40866888	KZTALIDUOQKECB-UHFFFAOYSA-N	484.413	3.170	0	1	JGAF	biogenic
COCCOc1cc2ncc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1	40935196	HJBIOYGBCCKLGS-UHFFFAOYSA-N	467.545	3.302	0	1	JGAF	
COc1cc(N[C@H](C)CCCN2C(=O)[C@H](CCSC)N(C(=O)CN)C2(C)C)c2ncccc2c1	42887504	JPSGPEKFSJPPJC-UTKZUKDTSA-N	487.670	3.311	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(CC2CCOCC2)C[C@@H]1C	95679522	RHYACTBOEFTNMY-XHNVNVPESA-N	487.641	3.268	0	1	JGAF	
COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1	95794892	UEMGDHPMGQFWDS-SLYNCCJLSA-N	456.470	3.022	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(-c5cccnc5)cc4)[C@H]3C2)cc1	95873918	JHYUJJSFJLZMMC-PFBJBMPXSA-N	493.629	3.371	0	1	JGAF	
CCC(=O)N1[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]1[C@@H](C(=O)NCC1CCCCC1)[C@@H]2CO	95879751	BJCNBCKLPFMAEC-KAKDDGLXSA-N	467.610	3.012	0	1	JGAF	
C[C@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)c1ccccc1	95887115	DQNXWMIBEYQZGI-LJAIOYINSA-N	474.548	3.342	0	1	JGAF	
Cc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)O)O[C@@H]2CO3)cc1	95888268	REMFCGXSNZVJRU-SLYNCCJLSA-N	453.495	3.494	0	1	JGAF	
CO[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO	95899042	BNYRIOADMGPGIR-DNVFCKCGSA-N	469.047	3.495	0	1	JGAF	
C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(N[C@H]3C[C@@H]4CC[C@@H]3C4)ncnc21	101211927	NHVSFMHVXXRXTK-LMVVNINESA-N	485.585	3.368	0	1	JGAF	
O=C(c1nc2c(C(F)(F)F)cc(C3CC3)cn2c1Cl)N1CCN([C@H]2CC[C@H](O)CC2)C(=O)C1	103018104	LNROGYAUORASNG-GASCZTMLSA-N	484.906	3.472	0	1	JGAF	
CCN(Cc1ccccc1)c1cccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)c1	103301295	RNCNVIKBQYFAJC-UHFFFAOYSA-N	465.575	3.494	0	1	JGAF	
NC1=N[C@@](c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)(C(F)F)CCOC1	113656056	DQPLXHBLVHXKCN-SFHVURJKSA-N	457.250	3.473	0	1	JGAF	
CC[C@H]1CN2CCC[C@@]2(C)CN1C(=O)N1Cc2c(NC(=O)c3ccc(F)cn3)n[nH]c2C1(C)C	114181427	MGHRGZLBCHGVAR-FYSMJZIKSA-N	469.565	3.316	0	1	JGAF	
N#Cc1cccn1CC[C@H](NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N1CCCCCC1	115828560	ZRDSCFJNFRJWKL-IBGZPJMESA-N	498.436	3.389	0	1	JGAF	
CC(=O)N1CCN(c2ncc(C(=O)N[C@@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)c(-c3ccc(C#N)cc3)n2)CC1	299877797	HXFAVNLGSJFHBG-HGYDTUITSA-N	486.620	3.484	0	1	JGAF	
C[C@@]1(c2ccccc2)CC(=O)N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O	473087901	MCRJCVBUPQPCLK-QHCPKHFHSA-N	459.468	3.071	0	1	JGAF	
O=S(=O)(NCCc1nc2cc(Br)c(F)c(F)c2[nH]1)c1ccc(Cl)nc1	586941935	FGEACADTMHWWSM-UHFFFAOYSA-N	451.680	3.173	0	1	JGAF	
O=C(c1ccc2nc(COc3ccc(Cl)cc3Br)[nH]c2c1)N1CCN(CCO)CC1	586977580	YMTVCQZFXVYNBH-UHFFFAOYSA-N	493.789	3.308	0	1	JGAF	
O=C(N[C@@H](Cc1nc2c(Br)cnc(Cl)c2[nH]1)C(=O)O)OCc1ccccc1	587203724	RZMOJSZDORTRRS-NSHDSACASA-N	453.680	3.296	0	1	JGAF	
CCC(C)(C)[C@]1(C(=O)N2CCC[C@H]2C(=O)OC)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962759502	BRPZHAJGPVORDY-JLHGSKIFSA-N	454.489	3.128	0	1	JGAF	
COC(=O)[C@H]1[C@H](C)O[C@@]2(O)[C@H](C)CC[C@@]3(C)OC(=O)C=C(C(C)C)[C@@H]3C[C@H](O)C(C)=C[C@H]12	1857547481	MOAZJFYORXTOMH-UOUFLSJZSA-N	450.572	3.140	0	1	JGAF	
CC(C)C[C@@H]1NC(=O)CCCCCCCCCCCNC(=O)[C@H](C(C)C)NC(=O)C[C@@H]1O	1857611630	IYFUODSTPUPZPS-HFMPRLQTSA-N	453.668	3.440	0	1	JGAF	
COC[C@@]1(C)N=C(c2ccc(-c3ccc4c(cnn4C)c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O	1857637403	SUCVQCGWVPTXCT-SONOPUAISA-N	499.615	3.493	0	1	JGAF	
CC[C@@H]1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NCC(C)C)ccc43)nc2N1c1ccn(C)n1	1857745483	HCRPMWPXCKHVTF-LJQANCHMSA-N	486.580	3.433	0	1	JGAF	
O=S(=O)(c1ccc2c(c1)nc(COc1ccc(Cl)cc1)n2C[C@@H]1CCCO1)N1CCOCC1	6467681	CTRNPUJHBAOWFH-IBGZPJMESA-N	491.997	3.469	0	3	JGAF	
COCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	4041947	BDWWPFSQSXOPNT-IRLDBZIGSA-N	471.554	3.023	0	1	JGAF	
O=C(O)CNS(=O)(=O)c1cccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)c1	13436791	ITTBPYDYVVMQHI-UHFFFAOYSA-N	465.491	3.237	0	1	JGAF	
COc1cc2ncn([C@H]3CCCN(CCCOc4ccc5c(c4)OCO5)C3)c(=O)c2cc1OC	13558913	UORGBTFRDPICBG-KRWDZBQOSA-N	467.522	3.248	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C1CCCC1)OCO3	28366337	KWAYUHRDXOXKNH-SANMLTNESA-N	460.486	3.466	0	1	JGAF	
COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(C/C=C/c4ccc(F)cc4)CC3)[C@H]1CO2	28654963	CVKQUGPVDVFRAT-HZXUXJRGSA-N	467.541	3.285	0	1	JGAF	
COCc1nc(-c2ccc(C(=O)NCc3ccc(NS(=O)(=O)C(F)(F)F)cc3)cc2)no1	28978953	YFPFSDVGTBAATE-UHFFFAOYSA-N	470.429	3.075	0	1	JGAF	
COC(=O)/N=c1\[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(F)c3F)cc2[nH]1	35971698	PUWXNZTYMLLTDO-HSZRJFAPSA-N	450.401	3.295	0	1	JGAF	
COc1cc([C@H]2Oc3c(O)cc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)cc3[C@H]2CO)ccc1O	38735110	AQRHXQBZDLTXPO-ZNSVGSLASA-N	466.442	3.434	0	1	JGAF	in-man
COc1cc(N)c(Cl)cc1C(=O)NCCN(C)C[C@H]1CCCC[C@]1(O)c1cccc(O)c1	45257993	HFOUMBDMIJJHCK-OSPHWJPCSA-N	461.990	3.376	0	1	JGAF	
O=C1N(C[C@H](O)CN2CCN(c3ccccc3)CC2)CCC1(c1ccccc1)c1ccccc1	45290379	PBKUITYMSMZGQY-HHHXNRCGSA-N	455.602	3.388	0	1	JGAF	
CCCN(CCOC)c1nc2c(S(=O)(=O)c3ccc(C)cc3)nnn2c2cc(OC)c(OC)cc12	49109861	QWWVRUHTCZNDLE-UHFFFAOYSA-N	499.593	3.299	0	1	JGAF	
O=C1CCCN1c1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1	62225111	IDVJJPKAQVFLME-MHZLTWQESA-N	485.636	3.498	0	1	JGAF	
CC(=O)N1CCN(c2nc(NC[C@H](C)c3ccc(Cl)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1	84605333	HZUJINQLAALSOQ-INIZCTEOSA-N	471.005	3.378	0	1	JGAF	
O=C(CCCCC(=O)OCc1cn(Cc2ccccc2)nn1)OCc1cn(Cc2ccccc2)nn1	84712584	KPBKNIQBKIOOHS-UHFFFAOYSA-N	488.548	3.313	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccncc1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95687167	YWXSVTHBRJTWKV-YDIMBITNSA-N	496.608	3.467	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)C1CC1	95702120	OMPBOIABKLXAGH-QQMNAOGKSA-N	490.597	3.130	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)Cc1ccncc1	95702200	HYWAXWIQAKBFQX-ZYLNGJIFSA-N	496.633	3.044	0	1	JGAF	
O=C(O)Cc1csc(NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cccc(Cl)c2)CCO3)n1	114519021	VFNOEOWWOQMYEZ-UHFFFAOYSA-N	493.950	3.264	0	1	JGAF	
O=C1CC[C@@H](N2Cc3cc(CNC(=O)Nc4ccc(Cl)c(Cl)c4)ccc3C2=O)C(=O)N1	116083706	YXTVLLJONNNBNQ-QGZVFWFLSA-N	461.305	3.076	0	1	JGAF	
CCCc1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(S(C)(=O)=O)cc4)cc3C)CC2)nc1	118664559	SJBLFUBVCAJLFO-UHFFFAOYSA-N	482.606	3.340	0	1	JGAF	
C[C@H](Oc1cc(C(=O)N[C@H](C(=O)N2CCC23COC3)C(C)(C)C)ncc1C1CC1)C(F)(F)F	146659693	UDSRIIFBWPGGCF-SCLBCKFNSA-N	469.504	3.434	0	1	JGAF	
C/C=C(\C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](O)[C@]2(COC(C)=O)[C@@H]1CCC[C@]21CO1)C1=CC(=O)OC1	147952616	SCADEYICDOGWSG-YUMWEXGASA-N	490.593	3.263	0	1	JGAF	
Cc1cc(OC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)ccc1CN1CC2(CCCO2)C1	169701428	CEICREXLDFCIHF-UHFFFAOYSA-N	460.534	3.313	0	1	JGAF	
CC(C)n1cc(C(=O)c2cncc(NC(=O)CN3Cc4ccc(F)cc4C3=O)c2)c2cncnc21	169707649	OHHNTXJOJFUHQV-UHFFFAOYSA-N	472.480	3.372	0	1	JGAF	
Cc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)c(N)s2)c1	216889099	ZYRAWKOKVWWJBK-FMKPAKJESA-N	462.526	3.343	0	1	JGAF	
Oc1nc(O)c(I)c(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)n1	587183410	XLXYXTOLNVCVMA-UHFFFAOYSA-N	473.099	3.085	0	1	JGAF	
O=C(O)CC[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587534395	YYAHCANCYOZOML-AREMUKBSSA-N	499.585	3.312	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1ncncc1Br	963141692	JXNIDUGADNMQMC-APPDUMDISA-N	455.334	3.206	0	1	JGAF	
O=C(NCc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCO3)cc1)c1cccc2c1COC2	1772626598	KBAQGIFOXAWPPS-UHFFFAOYSA-N	464.543	3.060	0	1	JGAF	
Cc1ccc(N2CCCn3[nH]c(=N[C@H]4[C@H]5CC[C@@H]4CN(c4cc(Cl)ncn4)C5)nc32)cc1F	1857544399	KCZHRHIJVHZDHB-VPTLXERWSA-N	468.968	3.460	0	1	JGAF	
CC(C)(O)[C@H]1Cc2c(cc3oc([C@@H](O)C4(CNC(=N)N)CCCC4)cc(=O)c3c2OC2CCCC2)O1	2356292469	HOBZSQKECZPOBW-ZJSXRUAMSA-N	499.608	3.266	0	1	JGAF	
CC1=CC(C)(C)[C@@H]2O[C@]3(O)CC[C@]4(C)[C@H](c5ccco5)O[C@@]5(C(C)C)C[C@H]4[C@@]34O[C@]1(O)[C@@]2(O)[C@@H]4O5	2356431460	RQPCTKKIUSBBLR-FFSYPMISSA-N	488.577	3.171	0	1	JGAF	
C[C@@]1(C(=O)NS(=O)(=O)c2ccc3c(c2)CCO3)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1	61896343	IOQZBBXONGHBQV-QHCPKHFHSA-N	488.993	3.193	0	3	JGAF	
CCN(CC)C(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@H](CC(=O)NCCc2ccccn2)C1	61921521	VRTTVGCSGWESJS-QFIPXVFZSA-N	462.594	3.322	0	3	JGAF	
O=C(NCCOCCO)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F	4054880	APTWCDOKEYQIOU-IEBWSBKVSA-N	485.737	3.459	0	1	JGAF	
COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23CCC(=O)N(CC2CC2)C3=N1	36381579	YVPBHKDBDXZUBJ-SVEHJYQDSA-N	499.567	3.358	0	1	JGAF	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)N[C@@H]1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1	45338347	PFPGRDFVUYCUFZ-NHCUHLMSSA-N	478.528	3.022	0	1	JGAF	
COc1cc(-c2nnc3n2CCCN3S(=O)(=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1	66101009	MYZCNYMIHRONHT-UHFFFAOYSA-N	468.514	3.186	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@H](N)CC3)c1	68245433	YSXFBOGHEAWZKG-FGZHOGPDSA-N	475.014	3.031	0	1	JGAF	
CC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)N[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	72107152	LRLDJJQMRRROPH-ZGEJYXNFSA-N	493.729	3.496	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H](C(=O)OC[C@@H]4CCCN4C)C3)cs2)c1	82081557	LOSILBLZRWBQLX-AEFFLSMTSA-N	473.595	3.317	0	1	JGAF	
COCCCN[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21	82180352	XXQFPYSTPNEQRO-XMMPIXPASA-N	472.674	3.207	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCCSC)N(C(=O)Cc3ccccc3OC)C2)c1	82220912	ANHRKDNXVPPTDQ-GOTSBHOMSA-N	486.634	3.302	0	1	JGAF	
O=C(NCCCCc1nc2nc(N3CCC[C@@H](O)C3)ccc2[nH]c1=O)OCc1ccccc1Cl	82231341	FSMYJOPKSXWRPB-QGZVFWFLSA-N	485.972	3.182	0	1	JGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1[C@@H](C)CC	82236442	IGASMZUZEGHRDL-LQGLAIQGSA-N	494.636	3.266	0	1	JGAF	
CCCNC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)CCC)ccc2OC[C@@H]1C	95692488	RUFIKNIWNRYTLQ-KGVIQGDOSA-N	476.618	3.351	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1ccccn1)[C@H](C)CO2	95692876	ZTXXWNNQGVNFQF-GLDPYIMESA-N	496.608	3.467	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)C(=O)Nc1ccccc1	95754726	ATUAACJGBWHBDE-PNCHPQGNSA-N	494.592	3.419	0	1	JGAF	
C[C@H](CC1C(=O)N(C)C(=O)N(C)C1=O)[C@@H]1NCCc2c1n(C(=O)OC(C)(C)C)c1ccccc21	103023229	GGRCUQOSBVFZMU-KUHUBIRLSA-N	468.554	3.304	0	1	JGAF	
CCc1cc(-c2noc(-c3cnc(C4CCCC4)c(C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	103245232	AJNUGGYZUUFYOF-QFIPXVFZSA-N	494.592	3.484	0	1	JGAF	
NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2c(Cl)cnc3[nH]c(-c4cccc5ccccc45)nc23)C[C@@H]1O	114583400	HOZBHDDPDLQLLO-IYOUNJFTSA-N	487.969	3.203	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1	169294700	ZEABYCXQNJNAHU-IQKWJPHWSA-N	467.613	3.447	0	1	JGAF	
COC(=O)[C@@H](C)Cn1c(=O)nc(Nc2ccc(OC(C)C)cc2)n(Cc2ccc(Cl)cc2)c1=O	200527285	PNDUVKCLDPNYPJ-INIZCTEOSA-N	486.956	3.447	0	1	JGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc(F)cc3[nH]2)cc1	586933552	QEVQFJVHZFZNPN-UHFFFAOYSA-N	452.467	3.446	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)cc(C)c3[nH]2)[C@H](C)O)cc1	586939857	XYSVTEKZFFFRPN-GTNSWQLSSA-N	454.346	3.043	0	1	JGAF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc([C@H](N)N=O)cc5[nH]4)nc3n2)cn1	587128268	KABNAOOYKHOICT-HXUWFJFHSA-N	466.456	3.331	0	1	JGAF	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1	587230075	HGBZRBLQJXZHNM-WOJBJXKFSA-N	486.594	3.409	0	1	JGAF	
CS(=O)(=O)c1cc(N2CCOCC2)ccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587609736	VYMATKPTURJOSV-DHLKQENFSA-N	481.526	3.335	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)CN3CCN4CCC[C@H]4C3)c(=O)c3ccccc23)c(O)c1	587668058	XNHAHSPLBXMBNE-FQEVSTJZSA-N	475.593	3.036	0	1	JGAF	
CCN1C(=O)c2cc(OC)cc(OC)c2[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O	587763473	ZJBAZZWBCJAMIH-XFNZEKPQSA-N	477.330	3.386	0	1	JGAF	
CC(=O)N1CCN(c2cccc(-c3cc(-c4cscn4)c4c(N)ncnn34)c2)C(=O)C1(C)C	1772623922	GGJRQTMZUKEDHQ-UHFFFAOYSA-N	461.551	3.076	0	1	JGAF	
CN1CCN(C/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1	1772628219	QSGIGRAFESHIBA-NSCUHMNNSA-N	455.925	3.303	0	1	JGAF	
CC(=O)N1CCc2nc(N3CC[C@@H](Oc4ccc(F)cc4F)[C@H](F)C3)c(NC(C)C)nc2C1	1772631635	BHUANKJWBGSZEU-DYESRHJHSA-N	463.504	3.476	0	1	JGAF	
O=C(NC1CCN(S(=O)(=O)c2ccc(CN3CCCCC3)cc2)CC1)c1cc(C2CC2)on1	1857548220	RFACOAONXJHTPT-UHFFFAOYSA-N	472.611	3.121	0	1	JGAF	
NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1cnc(CNC(=O)c2cnn(-c3ccccc3)c2)s1	1857586613	HHFKNJQDPUOHBJ-FQEVSTJZSA-N	494.621	3.203	0	1	JGAF	
COc1cc2nc[nH]c(=NCc3cn(CC4CCN(Cc5ccccc5)CC4)nn3)c2cc1OC	1857587406	XORLKAVTXLAHSI-UHFFFAOYSA-N	473.581	3.185	0	1	JGAF	
CC[C@H](C)C(=O)OCC1=CCCC(C)=C[C@@H]2OC(=O)[C@H](CN3CCCCC3)[C@@H]2[C@H](O)[C@H]1OC(C)=O	2356450783	JFBIUVKGFWELMB-XDYAYZMVSA-N	491.625	3.179	0	1	JGAF	
COC(=O)O[C@@H]1C=C2C(=CC(=O)OC2(C)C)[C@H](C)[C@@H]2C[C@]3(C)C(=O)O[C@@H]4O[C@H](C)C(=O)[C@H]([C@H]43)[C@@]21C	2356810490	AYGQFMUVXRQYLS-FZBRWDPYSA-N	488.533	3.112	0	1	JGAF	
COc1cccc(CNS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)c1	4759452	PCPUQMOCGQIWSK-LBPRGKRZSA-N	453.358	3.234	0	3	JGAF	
COc1ccc(C(=O)N(C(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1	5596770	PURZCXLTSCCYBO-UHFFFAOYSA-N	479.558	3.469	0	1	JGAF	
COC(=O)CC[C@@]1(C)[C@@H]2Cc3c(c(C)c4c(c3OC)C(=O)OC4)O[C@@]2(C)C[C@@H](O)[C@@H]1C(C)(C)O	13374479	LQLBJBHPDHBGLH-SDAODIOOSA-N	476.566	3.095	0	1	JGAF	endogenous,in-man
COC(=O)[C@H](CCSC)N(C(=O)c1ccccc1)C1CCN(C(=O)c2cscn2)CC1	13472193	HZINXPXTDFVQJV-IBGZPJMESA-N	461.609	3.185	0	1	JGAF	
NCC1CCC(NC(=O)CN2CCCC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)CC1	13588642	LUBQEJPIFDGWBL-VZTJNBFISA-N	476.621	3.098	0	1	JGAF	
COc1ccc(CN2CCN(Cc3ccc(OC)c(OC)c3)C(=S)NC2=S)cc1OC	13652015	ITJZZOIMSUYLGB-UHFFFAOYSA-N	461.609	3.198	0	1	JGAF	
COc1cc(C[C@H](COC(C)=O)[C@H](COC(C)=O)Cc2ccc3c(c2)OCO3)cc(OC)c1O	15272013	MUMXMGJVVACIFK-VQTJNVASSA-N	474.506	3.282	0	1	JGAF	biogenic
CCc1ccc(CCNCCCSCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1	34946175	PMJJWQOFHOTBIY-NRFANRHFSA-N	475.680	3.436	0	1	JGAF	
COc1ccc(S(=O)(=O)N(CCCN2CCN(c3ccccc3OC)CC2)CC2CC2)cc1	45369104	MSKOJOSBKMRZIN-UHFFFAOYSA-N	473.639	3.317	0	1	JGAF	
COc1ccc([C@@H](CC(=O)N2CCN(Cc3nc(CO)co3)CC2)c2cccc(F)c2)cc1	66258763	YBGYZFXZFQTOIP-HSZRJFAPSA-N	453.514	3.181	0	1	JGAF	
Cc1cccc(N2CCN(C[C@@H](O)CNC(=O)c3nc(C)n(-c4ccccc4F)c3C)CC2)c1C	72104845	LACMMHDNOBHVQF-QFIPXVFZSA-N	479.600	3.158	0	1	JGAF	
COc1cc2nc(NC[C@H](O)CO)nc(NCc3ccc(C(F)(F)F)cc3)c2cc1OC	82129552	OJHOPWLNUQVWES-AWEZNQCLSA-N	452.433	3.043	0	1	JGAF	
CCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	82209678	KCIOTMFMGGPYPU-XZOQPEGZSA-N	473.614	3.396	0	1	JGAF	
C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O)CC(C)(C)C	82237070	APVLBFBCDOCRCA-UTKZUKDTSA-N	493.048	3.014	0	1	JGAF	
Cc1cnc(Nc2cccc(CO)c2C)nc1C1=CN=C(C(=O)N[C@H](CO)c2ccccc2)C1	87613004	KFKTXSUZGWCMKV-HSZRJFAPSA-N	457.534	3.365	0	1	JGAF	
O=S(=O)(CC1CC1)NCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](N1CCOCC1)CC2	88261044	JMHXILDHAFXVDH-UIOOFZCWSA-N	454.636	3.489	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(C)=O)[C@@H](C)CO2	95687574	ZJIVHRAPWDFJSP-FUMQJTLXSA-N	497.592	3.300	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C	95691349	OBNHYLURRDQSSE-IUKKYPGJSA-N	460.619	3.433	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@@H]1CN(C)C(=O)C1CC1	95711804	AZLWLQUETWBTJM-YGKZAACZSA-N	490.597	3.130	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)C(=O)C1CC1	95714612	UABROSGKGSUHKO-NFSXPKHVSA-N	498.645	3.494	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)Oc2ncc(C3=CCCC3)cc2C1=O	95716560	AFRNSCQDZLFFKD-IEGUWTFLSA-N	464.566	3.036	0	1	JGAF	
Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3ccc4c(c3)OCCO4)C(C)(C)C2=O)cn1	116673836	FBXKJTLHZAMBEP-UHFFFAOYSA-N	451.483	3.055	0	1	JGAF	
CC(=O)O[C@]12C=C(C)[C@@H]([C@@H](C)C1)[C@@H]1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12	169370887	RAMUXFACRQWRIT-AJHQTSSHSA-N	479.621	3.108	0	1	JGAF	
CO[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)C1	169697043	DQTBCNRIVXHDQE-GPJHCHHRSA-N	470.658	3.409	0	1	JGAF	
Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)c(Cl)c2)cc1-c1ccc2c(c1)CCNC2=O	203845413	AIAQISFALNDLEL-UHFFFAOYSA-N	468.966	3.378	0	1	JGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4ccc(SC(F)(F)F)cc4)nc23)N1	205027153	BDEBFYMBQPQSED-AUWJEWJLSA-N	490.471	3.103	0	1	JGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4cc(F)cc(C(F)(F)F)c4)nc23)N1	205051194	SHBNQBHRGZNAMZ-BNNQUZSASA-N	461.379	3.385	0	1	JGAF	
COc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@H]4CC[C@@H](C3)N4CC(=O)N(C)CCO)cc12	226081907	CGEUURRBNDALAU-MOPGFXCFSA-N	464.541	3.448	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CC(F)(F)C(F)(F)C4)n3)C2)cc1	261150518	OVFPPHQCJYXVMB-KBXCAEBGSA-N	467.467	3.422	0	1	JGAF	
CC(=O)O[C@@H]1C[C@]2(O)[C@H]3CC[C@H]4C[C@@H](OC=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@@H]1C1=CC(=O)OC1	299808674	ZEEYZPOVXZIYAU-AUESMYAUSA-N	460.567	3.327	0	1	JGAF	
CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1	586936451	NAVKLBQMQXSWIT-FQEVSTJZSA-N	460.625	3.168	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(Br)c(F)cc3[nH]2)cc1	586939582	AGUCSYPWPARLAC-SFHVURJKSA-N	495.374	3.415	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(C(=O)O)c(F)cc3[nH]2)cc1	586952089	BTDKMCVITJSVSY-SFHVURJKSA-N	492.529	3.253	0	1	JGAF	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(Br)c(F)c3[nH]2)c1	587232252	VADXKBQNELGWMO-UHFFFAOYSA-N	463.307	3.412	0	1	JGAF	
CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1	587242699	ZSPOKHYSLQELJZ-UHFFFAOYSA-N	474.539	3.303	0	1	JGAF	
CCc1ccc([C@]2(CN3CCOCC3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1	962970338	GJYCCTWLKFXEGV-CVDCTZTESA-N	450.913	3.355	0	1	JGAF	
COc1cccc([C@]2(c3cccc(C(F)(F)F)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c1	963210269	ZFUZULNBFKXZCN-STWLZBDKSA-N	496.489	3.487	0	1	JGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@H](c2ccnc(C(F)(F)F)c2)N1	963688813	WHCKKHGKMJBDFS-ONTIZHBOSA-N	485.462	3.222	0	1	JGAF	
COc1cc(F)c2c(c1)[C@]1(CCOC(=N)N1)c1cc(NC(=O)c3cnc(OC)cn3)ccc1O2	1772580099	YYUFSNBIDOAJBK-QHCPKHFHSA-N	465.441	3.179	0	1	JGAF	
COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2	1772657498	PDLILZVDCPPKPB-HSZRJFAPSA-N	470.522	3.278	0	1	JGAF	
CC1=CC=CC=CC[C@H](C)NC(=O)C=CC=CC=C[C@H](C)[C@H](O)[C@H](O)[C@@H](O)C[C@@H](O)C=CC=C1	1857628412	HLJLAUKKXYIBLT-YYFQJGACSA-N	469.622	3.204	0	1	JGAF	
Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@H]2CCOc4ccc(C(F)(F)F)cc42)C3=O)cn1	1857764098	HKMOYZZSTRLKOV-HNNXBMFYSA-N	458.440	3.383	0	1	JGAF	
O=C([C@H]1CCCN1S(=O)(=O)c1ccc(Br)s1)N1CCc2ccccc2C1	25524108	CYNXUUPRRNMWNB-OAHLLOKOSA-N	455.399	3.249	0	3	JGAF	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(F)cc2)[C@@H]1C(=O)c1cc2ccccc2o1	1812894	BIKDBJIRKKYRPL-PKTZIBPZSA-N	464.493	3.246	0	1	JGAF	
O=C1C(=O)N(Cc2cccc(F)n2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21	13676470	FNURIBXCMKMVRL-SFHVURJKSA-N	495.532	3.182	0	1	JGAF	
CC(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	13755596	OMCUMKUZXWFIDW-DQEYMECFSA-N	487.604	3.326	0	1	JGAF	
O=C(O)CSCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2cc3ccccc3s2)ccc1=O	25225138	AUAICVSWYLAAGZ-ZBFHGGJFSA-N	454.573	3.494	0	1	JGAF	biogenic
Cc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)ccc1-n1cccc(CO)c1=O	43202332	QGFDDMPEQGUIST-INIZCTEOSA-N	473.938	3.108	0	1	JGAF	
CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(NS(C)(=O)=O)cc3)sc12	53276594	SVHRQWMVLCYEQP-UHFFFAOYSA-N	462.553	3.302	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)O[C@@H](C)C(F)(F)F)CC[C@@H](N[C@H]2CCOC[C@H]2F)C1	66073729	AYBACIIUMAZHGP-PVAHAGOESA-N	493.542	3.270	0	1	JGAF	
COc1cc2nc(N3CCC(C(N)=O)CC3)nc(NCCCN(C)c3ccccc3)c2cc1OC	82130957	KEAHEVKANLZTTP-UHFFFAOYSA-N	478.597	3.287	0	1	JGAF	
COc1ccc(-c2nc(Nc3cccc(C(=O)NC4CCNCC4)c3)nc3[nH]cnc23)cc1OC	84634570	SIIBBALFLNCSEO-UHFFFAOYSA-N	473.537	3.263	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95680761	KKAXHYMOJUFQJE-KCYKTTMJSA-N	485.556	3.431	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95689104	RZEAXGTWPWCQSI-FHAGJXEFSA-N	483.609	3.278	0	1	JGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(cccc3N(C)C)C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95856808	VOLWMNYWHGFNTD-IUKKYPGJSA-N	484.597	3.145	0	1	JGAF	
CCn1cc(C(=O)NCc2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21	96905725	XWZFXPQBSLOMHY-OAHLLOKOSA-N	470.520	3.036	0	1	JGAF	
CC(C)(C)C(=O)Cn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(F)ccc21	101077548	ZPKMKJSCLPHGRV-UHFFFAOYSA-N	457.483	3.022	0	1	JGAF	
CN1CCC(N(C)c2nccc(N3CCN(C(=O)c4cccc(-c5cccnc5)c4)CC3)n2)CC1	230561177	JKLUROCNSHNXJR-UHFFFAOYSA-N	471.609	3.031	0	1	JGAF	
COC(=O)c1ccc2nc([C@H](N)Cc3ccc(I)cc3)[nH]c2c1OC	587184199	PZVGPICKCNXZHF-CYBMUJFWSA-N	451.264	3.205	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@@H]1OC(C)(C)O[C@@H]1CO[C@]21COC(C)(C)O1	587837190	DCIWHIPPILFBPD-VVJQPKIISA-N	472.351	3.347	0	1	JGAF	
CC1=C[C@H](CNC(=O)c2ccncc2)[C@H](C(C)C)C[C@@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1	2356838258	NAFXSXCLEQMJDG-SDHSZQHLSA-N	476.645	3.363	0	1	JGAF	
C[C@]1(C(=O)NS(=O)(=O)c2ccc3c(c2)CCO3)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1	61896341	IOQZBBXONGHBQV-HSZRJFAPSA-N	488.993	3.193	0	3	JGAF	
C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O	102790633	WLXNPHCOZGQBSR-KBMXLJTQSA-N	453.461	3.044	0	3	JGAF	
COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)c2ccc(C)c(C)c2)c1	198623291	ZMGFPFUANUDEOX-DNQXCXABSA-N	463.578	3.224	0	3	JGAF	
O=C(O)C(=O)[C@H]1Cc2ccc(O)cc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1	13797854	LKNQKZXVRWZYQR-OAQYLSRUSA-N	471.918	3.482	0	1	JGAF	
O=C(NC1=CC=C[C@H]2C(=O)C=C(c3nn[nH]n3)O[C@@H]12)c1ccc(OCCCCc2ccccc2)cc1	26021940	GEOTZKLBJDSZEX-SQJMNOBHSA-N	483.528	3.410	0	1	JGAF	
CC(C)(O)Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2cc(CN3CC[C@@H](O)C3)ccc21	40954229	LSEPNYIMWPZFLK-QGZVFWFLSA-N	480.594	3.078	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCC3(CC2)OCC(=O)N[C@H]3c2ccc(Cl)c(Cl)c2)cc1	45201952	ZWDQXIJVLZLDBC-FQEVSTJZSA-N	485.389	3.413	0	1	JGAF	
COC(=O)[C@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12	45300048	HTOLJQIDFJLXEC-YBPWQOLZSA-N	489.620	3.129	0	1	JGAF	
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1OC(=O)N[C@H](C(=O)O)C(C)C	66128769	DFQGWELCLPCENM-FQEVSTJZSA-N	473.434	3.086	0	1	JGAF	
CS(=O)(=O)N[C@H]1C[C@@H]2O[C@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2ccccc2F)cc1	95798020	ZKRNUINNIQJCNB-OLCDPMAZSA-N	463.571	3.041	0	1	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1)N1CCCCC1	95884985	CGUGVMTWEUWYIJ-JVYGEBFASA-N	479.621	3.261	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2	95889274	VGKDDOHDQDJUAO-NWSQWKLXSA-N	457.571	3.112	0	1	JGAF	
COc1ccc(C=O)cc1OCc1cn(-c2ccc(S(=O)(=O)NCCc3ccccc3)cc2)nn1	96933879	QKHCNXHPJLPKJR-UHFFFAOYSA-N	492.557	3.188	0	1	JGAF	
COC(=O)C[C@H](NC(=S)Nc1ccccc1)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1	98084073	DKQNCQVXINADCV-LCNLMQJVSA-N	486.590	3.367	0	1	JGAF	
CNC(=O)Nc1ccc(-c2nc(N3C[C@H]4CC[C@H](C3)O4)c3cnn([C@H]4CC[C@H](O)CC4)c3n2)cc1	100752321	LQBQQAXIISEIGM-IYWMVGAKSA-N	477.569	3.088	0	1	JGAF	
COC(=O)[C@@H](NC(=O)C[C@]12C[C@H](C)C[C@@H](O1)[C@@H]1O[C@@]3(C[C@@H]1O2)NC[C@@H](C)C[C@H]3C)c1ccccc1	102345935	BTQNBSWHFDSMEU-CJTSSQAQSA-N	486.609	3.068	0	1	JGAF	
CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(C)cccc1C)[C@H]1[C@@H](C[C@H]3C)C1(C)C	103224663	COMLHKIUOMBFNN-QDJLBUSCSA-N	480.601	3.297	0	1	JGAF	
COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cc1NS(=O)(=O)C1CC1	103260643	HVDDYRBUYWLIJP-UHFFFAOYSA-N	469.567	3.377	0	1	JGAF	
CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)c1	118584904	HSMTVHSYAURGSR-UHFFFAOYSA-N	457.460	3.320	0	1	JGAF	
CCCc1cnc(N2CCC(Oc3ccn(-c4ccc(S(C)(=O)=O)cc4F)c(=O)c3)CC2)nc1	118670164	HIJKGVNKHCXAKW-UHFFFAOYSA-N	486.569	3.170	0	1	JGAF	
C[C@H]1CCC/C=C\[C@@H]2C[C@H](OC(=O)CCCC(=O)NCCCCCCO)C[C@H]2[C@H](O)/C=C\C(=O)O1	169354423	ZKZSNNPLPPNMIW-SWMUPLBKSA-N	493.641	3.353	0	1	JGAF	
Cn1cnc2ccc(-c3cccc(OC[C@@H](O)CN4CCc5ccccc5[C@@H]4CC(N)=O)c3)cc21	220893407	WHFJLNJNRGTUTD-NVQXNPDNSA-N	470.573	3.455	0	1	JGAF	
CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CC1	224739999	VVEDXGQXPYLXDE-UHFFFAOYSA-N	495.502	3.487	0	1	JGAF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](C)[C@H]3O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	238808996	HFJOYKMMBGUONH-DYVPFLIMSA-N	984.061	3.474	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)[C@H](C)O)cc1	586935094	JNLZKUIPAFTCMO-NYHFZMIOSA-N	465.531	3.203	0	1	JGAF	
CCc1ccc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586937739	TXNHBIKACYUPSE-FQEVSTJZSA-N	465.579	3.240	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc(CNS(=O)(=O)/C=C/c3ccc(C)cc3)[nH]c2c1	586941668	VARLVSVQHDINKE-ACCUITESSA-N	462.597	3.040	0	1	JGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(Cl)cnc3[nH]2)c1	586944060	OODLDLPFSYMAOA-UHFFFAOYSA-N	468.366	3.223	0	1	JGAF	
Cc1c(I)cnn1[C@H](C)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1	587182413	OCEKBCDDNDQONX-CYBMUJFWSA-N	450.328	3.034	0	1	JGAF	
CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@]12CC(=O)c1cc(C)cc(N)c1O2	587384238	YVHDHRAUXACTRF-SZNDQCEHSA-N	454.470	3.347	0	1	JGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(Cl)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc13)O2	587408366	FUOWFUSSWQDHAI-IBGZPJMESA-N	475.954	3.439	0	1	JGAF	
Cc1nn(C)cc1[C@]1(CCN2CCOCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587758157	QDQRHFOBIGANNP-QKKBWIMNSA-N	451.384	3.130	0	1	JGAF	
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC2(CC1)N[C@@H](C)Cc1cc(Br)c(F)cc12	587840873	NOKBZIVJIXDUMM-NSHDSACASA-N	471.396	3.142	0	1	JGAF	
COc1ccc2c(c1OC)[C@@](CCN1C(=O)c3ccccc3C1=O)(CC(C)=O)N(C)[C@@H](C)C2	962576362	WTICIWHXMXPFHB-YHAMSUFESA-N	450.535	3.441	0	1	JGAF	
C[C@@H](N=c1[nH]c(Cl)nc2[nH]cnc12)C1=Nc2ccccc2S(=O)(=O)N1c1ccccc1	1857589940	PNLCPKQJASLOPM-GFCCVEGCSA-N	453.915	3.168	0	1	JGAF	
CCCn1c(O)nc2nc(-c3ccc(OCC(=O)NCCCCc4ccccc4)cc3)[nH]c2c1=O	1857757339	QDTWVGMVXSUFAG-UHFFFAOYSA-N	475.549	3.420	0	1	JGAF	
CC(C)=CC(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@@]1(O)[C@@H](O)[C@@]1(C)CC[C@@H](O1)C(C)(C)C=C[C@@H](C)C2=O	2356524617	LWBOLXISYJZCPC-LWMINWALSA-N	450.572	3.078	0	1	JGAF	
CC1=C(C)[C@H]([C@@H]2O[C@]3(O)C[C@@H]4c5c(O)cccc5[C@H](O)C[C@@H]4[C@@H]4CC[C@](O)([C@@H]2C)[C@]43C)OC1=O	2356821456	GBALDQDQKBKJBM-OLUHOBFVSA-N	470.562	3.066	0	1	JGAF	
Cc1nc(N2CCC(N(CC3CC3)C[C@H]3CCCO3)CC2)nc2cc(S(C)(=O)=O)ccc12	12056847	GJYWQIRSSUVMJO-HXUWFJFHSA-N	458.628	3.202	0	1	JGAF	
O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccccc1	13778416	IQJYLIPOZQSCPF-JOCHJYFZSA-N	463.515	3.394	0	1	JGAF	
CCN(c1ncccc1COC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1	13801195	CACRBZIDSIEGGV-UHFFFAOYSA-N	485.610	3.212	0	1	JGAF	
CC(C)(C(=O)N1CCCCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O	14950136	UWCFQUPDYZZTQW-FQEVSTJZSA-N	478.014	3.164	0	1	JGAF	
CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2cccc(C(=O)N3CCCC3)c2)c(Cl)c1	16955418	HGOVZQHGWPATEK-UHFFFAOYSA-N	454.962	3.341	0	1	JGAF	
COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(CCCc4ccccc4)CC3)[C@H]1CO2	26646003	WYFPZXUWZCKNMJ-PXDATVDWSA-N	451.567	3.066	0	1	JGAF	
CCc1ccc([C@@H]2CN3C(=O)CN(CCN4CCOCC4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1	26787512	BHVPLKSEPWQILE-MUAVYFROSA-N	486.616	3.094	0	1	JGAF	biogenic
C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1	28108867	MJEILTOZXPMMRY-XDHUDOTRSA-N	497.517	3.195	0	1	JGAF	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)NCc1ccco1	82084169	ZHQPHZJHJKSSEY-QFIPXVFZSA-N	492.557	3.329	0	1	JGAF	
O=C(NCCCN1CCCC1=O)c1cnc(NCCc2ccncc2)nc1Nc1ccccc1	95596878	NQUUECCQULOGJW-UHFFFAOYSA-N	459.554	3.012	0	1	JGAF	
CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]1C	95686900	AYLDANDZXGWMOU-IUKKYPGJSA-N	488.629	3.351	0	1	JGAF	
CCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1	95900842	UMXSQZGGXDMCPL-RAKJYXHLSA-N	457.502	3.380	0	1	JGAF	
COc1ccc(CNC(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)C5CCC5)ccc4O[C@@H]3[C@@H](CO)O2)cc1	95903116	QQFSWHWRRZLIPD-DFICYWPVSA-N	480.561	3.135	0	1	JGAF	
CC(C)[C@@H](NC(=O)c1cccc(S(N)(=O)=O)c1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1	96272186	SUWMLUQGXGWOEQ-OAQYLSRUSA-N	478.014	3.148	0	1	JGAF	
Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@](CNC(=S)Nc5ccc(Cl)cc5)(O4)[C@@H]3C2=O)cc1	100514783	WZOZJSHHCQGURG-QPXQOZNCSA-N	453.951	3.448	0	1	JGAF	
O=C(NCc1ccccc1)c1ccc(N2[C@@H]3CC[C@@H]2CC(NC(=O)c2ccc(CO)cc2)C3)nc1	103031202	WZLRGNSIRYXMJJ-JWQCQUIFSA-N	470.573	3.434	0	1	JGAF	
CCC[C@H](SC(=O)CCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O	103225199	KSJBLYPOUBNQEG-VIFPVBQESA-N	459.112	3.455	0	1	JGAF	
Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1	103261654	OXAMCUVKMNJUGK-UHFFFAOYSA-N	483.434	3.092	0	1	JGAF	
COc1cc(N2CCOCC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1	169329260	ILSYFQQNAQIMBK-BBNYVJOESA-N	494.983	3.211	0	1	JGAF	
Cc1cccc(COc2ccc(C(=O)[C@@H]3C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccncc3)cc2)c1	169687739	WYMDLTLBKOQWKS-RPBOFIJWSA-N	471.557	3.482	0	1	JGAF	
CC(C)(C)[C@H]1C(=O)[C@H](C2=Nc3ccc(F)cc3S(=O)(=O)C2)C(=O)N1Cc1ccc(F)cc1	169722442	JMAVUJUXTDVJCL-PZJWPPBQSA-N	460.502	3.467	0	1	JGAF	
COc1cc(C#N)cc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CCOCC4)C(N)=N3)s2)c1	207734830	KQDDCVXWYJDOKS-FQEVSTJZSA-N	480.011	3.499	0	1	JGAF	
COC[C@@H](C)N(C)c1ncc(Cl)c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1	261192724	ZSPVVXAJGMZDJS-GQIGUUNPSA-N	461.994	3.456	0	1	JGAF	
O=C(C[C@@H]1[C@H]2C=CC=C[C@H]2C(=O)N1c1ccc2ccc(Cl)nc2n1)N1CCC2(CC1)OCCO2	261515699	ODCORAJVSLDYFP-IPMKNSEASA-N	480.952	3.112	0	1	JGAF	
COc1ccc2c(c1OC)[C@](C)([C@@H](CN1C(=O)c3ccccc3C1=O)C(C)=O)N(C)[C@@H](C)C2	962625184	LQEVWTUWRSLMGH-MMUYJNCRSA-N	450.535	3.297	0	1	JGAF	
COc1cnc2c(c1)C(=O)c1c-2n(CCCN2CCC(O)CC2)c(=O)c2cc(Cl)ccc12	1772578116	ZDQJNEIRRIUOGN-UHFFFAOYSA-N	453.926	3.117	0	1	JGAF	
Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)cc(Cl)cc12	1772590944	ZVKYDZGKVABJSX-GFCCVEGCSA-N	458.309	3.306	0	1	JGAF	
CC(=O)O[C@@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@H]1C1=CC(=O)OC1	1857579594	ZEEYZPOVXZIYAU-AQLLXRPDSA-N	460.567	3.327	0	1	JGAF	
CN(C)[C@H]1CCN(CCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)C1	1857614726	LYVRNGKJQFAXMO-AWEZNQCLSA-N	456.641	3.030	0	1	JGAF	
CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4coc(N5CCN(C)CC5)n4)c3)ccc12	1857767815	ZPLPZGUFAIXPDS-UHFFFAOYSA-N	486.532	3.379	0	1	JGAF	
CC[C@H](CC[C@H](O)C=C[C@@H]1[C@H](OC(C)=O)C[C@@H](O)[C@@H]1CC=CCCCC(=O)O)OC(C)=O	2356313047	RPLPBOQMXRLFMI-JBAFQVTRSA-N	454.560	3.155	0	1	JGAF	
CC(C)(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@H](CCN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C1	2356502086	XDDWTLRPYJCZNS-MHTWAQMVSA-N	457.615	3.033	0	1	JGAF	
COc1ccc([C@H]2N[C@](Cc3ccccc3)(C(=O)O)[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]23)cc1	9598205	DFZQJCZMGLIVBG-PVIBPIFHSA-N	486.524	3.220	0	1	JGAF	
O=C(NCCNc1ccc(OC(F)(F)F)cc1)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1	14971986	ATELNRGJCKZWSF-FQEVSTJZSA-N	486.535	3.494	0	1	JGAF	
COc1ccc2c(c1)CCN1C(=O)[C@@H]3CCC[C@H]([C@H]21)N3S(=O)(=O)Nc1cc(F)c(F)cc1F	34312658	MGHRYTFHGHZSPC-HKBOAZHASA-N	481.496	3.132	0	1	JGAF	
COC(=O)c1ccc(C(=O)Nc2cccc3c2N(S(=O)(=O)c2ccc(OC)cc2)CC3)cc1	40576201	CTFBOTSGQBBVTG-UHFFFAOYSA-N	466.515	3.486	0	1	JGAF	
Cc1ccccc1CN1CCC(N(C)C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	66252232	BIWDIWOSHOXORU-RUZDIDTESA-N	455.553	3.349	0	1	JGAF	
O=C(N[C@H]1CCCCNC1=O)c1ccc2c(c1)[C@H](NC[C@@H]1CCCO1)CC1(CCCCC1)O2	82181063	ZXFNBSGQHXXPEZ-ILWGZMRPSA-N	455.599	3.380	0	1	JGAF	
CCNCCOc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OC)c3)O2)cc(OC)c1O	85596668	FTURYSMWOFDXKT-ZJOUEHCJSA-N	461.555	3.317	0	1	JGAF	biogenic,in-vitro
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccncc1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95687071	XFKLJGWRKGIZHI-KHCICDEESA-N	468.598	3.436	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3Cl)ccc2OC[C@@H](C)NC[C@H]1C	95687566	HMHUEMPBPFWHKR-ZOCZFRKYSA-N	496.029	3.234	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C	95689359	FSHTZNFJOZLSSX-SIFCLUCFSA-N	459.509	3.403	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)C1CC1	95702124	OMPBOIABKLXAGH-HKARXFIJSA-N	490.597	3.130	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)Cc1ccccn1	95709253	ASOFPUVKROHGDX-FHAGJXEFSA-N	460.578	3.496	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)Cc1cncnc1	95711190	MXSDWDUFEFSQDV-LLJLJFOGSA-N	479.556	3.030	0	1	JGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CC1CC1)O2	95713907	XCZLIFOMEKVHBR-YTZAWJCFSA-N	481.593	3.236	0	1	JGAF	
CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cc(C)cc(C)c4)cc3C(=O)N2C)O1	95888225	WJPHFEXBIUFZMQ-IEIRFRATSA-N	480.565	3.464	0	1	JGAF	
CC[S@](=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](COC)[C@@H](C)O)n2)cc1	96170622	JWOJZWRKDLDOEO-DKLYVDIQSA-N	458.382	3.216	0	1	JGAF	
COC12CC3C[C@@H](C1)C(NC(=O)[C@@H](C)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)[C@@H](C3)C2	100066027	RHLWLLOOQKGFSE-PQCQWQTJSA-N	466.548	3.321	0	1	JGAF	
Cc1nc(-c2ccccc2)sc1C(=O)[C@@H]1C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1	100276518	OVFJVHFMUYOWPR-NHCUHLMSSA-N	493.585	3.385	0	1	JGAF	
CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@@H](O)CC3)n2)CC1	100628674	VUQJMYORHRVTLM-IYARVYRRSA-N	469.611	3.149	0	1	JGAF	
COc1ccc(-c2n[nH]cc2[C@@H]2SCC(=O)N2n2c(S)nnc2COc2ccccc2)cc1	103199807	PZLOBGROOPVYAA-NRFANRHFSA-N	480.575	3.455	0	1	JGAF	
CC(=O)c1ccc(N2C(=O)C[C@@H]([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc3ccccc3)NC2=O)cc1	103292261	WBNSLOIHIDYPMS-LKAHAZCJSA-N	480.517	3.166	0	1	JGAF	
OC[C@H](O)c1cc(NCCN2CCOCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1	114627492	LBWKXEJCRASSJB-VWLOTQADSA-N	453.514	3.450	0	1	JGAF	
O=C1CC[C@H](N2Cc3cc(CNC(=O)Nc4cc(Cl)cc(Cl)c4)ccc3C2=O)C(=O)N1	116110162	XVWPXDUKGHQJPV-KRWDZBQOSA-N	461.305	3.076	0	1	JGAF	
CN(CC(=O)Nc1cc(Cl)ccc1Cl)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	140412857	SUPZZIMCIWNCIH-FQEVSTJZSA-N	470.307	3.321	0	1	JGAF	
O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CC(O)C1	147907017	XMOYYCWQRAWENX-VGOFRKELSA-N	488.991	3.336	0	1	JGAF	
COC(=O)[C@@]1(Cc2ccccc2)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21	169300700	GRSNZIXTAIBHDL-IKOOFXLXSA-N	498.535	3.328	0	1	JGAF	
NC(=O)n1cc(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@@H]32)c2ccccc21	205056575	DRBINWXQKSMLPH-UAOJZALGSA-N	468.916	3.209	0	1	JGAF	
CC1=CC(C)(C)[C@@H]2O[C@@]3(O)CC[C@@]4(C)[C@H](c5ccco5)O[C@]5(C(C)C)C[C@H]4[C@]34O[C@@]1(O)[C@@]2(O)[C@H]4O5	238731848	RQPCTKKIUSBBLR-NOGLTSLZSA-N	488.577	3.171	0	1	JGAF	
N=C(N)NCC(=O)NCC1(Nc2ccc(Cl)c(Cl)c2)CCN(Cc2ccccc2)CC1	299821517	JPABNGMHNZSXOV-UHFFFAOYSA-N	463.413	3.039	0	1	JGAF	
CC[C@H](C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C	299885010	UUTVZUIGVIGCSA-OWAUWMPXSA-N	494.636	3.122	0	1	JGAF	
N=C(O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@]3(CO)C[C@@H]23)c2ccccc21	473165303	XHBRQTPSHQMWQY-XLNZFTOWSA-N	499.930	3.448	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4ccnc(O)c4[nH]3)cccc12	586944075	PGWNQZMOLYFCCJ-KRWDZBQOSA-N	468.583	3.031	0	1	JGAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cc2)CC1	586956580	OPMQZBSZUDIVNH-UHFFFAOYSA-N	452.458	3.102	0	1	JGAF	
COC(=O)c1c(CC(=O)O)[nH]c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C	587586768	DIYSSKVKEWCENL-CYFREDJKSA-N	451.431	3.319	0	1	JGAF	
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](C)C(=O)O)c3ccccc23)cc1	1857612969	IZJQDVYWSXTOGY-AWEZNQCLSA-N	458.492	3.013	0	1	JGAF	
CC[C@H](CC[C@H](O)C=C[C@H]1[C@H](CC=CCCCC(=O)OC)[C@@H](O)C[C@H]1OC(C)=O)OC(C)=O	2356329399	DILYBEDJTMAIIY-DVZKKUMJSA-N	468.587	3.244	0	1	JGAF	
CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@H](C)C(CO)=C[C@@H]3C=CC[C@H](C)C[C@@]1(C)O	2356660103	DTQYSDBDFRRYKL-RVLZGFEBSA-N	481.633	3.226	0	1	JGAF	
COC(=O)[C@@]1(C)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C)cc3)N21	61944645	NUMNHOFHXMFQLA-SBZFUYPRSA-N	477.586	3.015	0	3	JGAF	
COc1cc([C@H]2c3cc(OC(C)=O)c(OC)cc3C[C@@H]3[C@@H](OC)OC[C@H]23)ccc1OC(C)=O	14641805	QFTGGWJREMMXRH-CWGXUGAXSA-N	456.491	3.478	0	1	JGAF	
CCO[C@H]1c2c(nc3cccc(OC)c3c2CC)-c2cc3c(c(=O)n21)COC(=O)[C@]3(O)CC	27197518	JBLRFWMHLJGCQI-ZCYQVOJMSA-N	450.491	3.186	0	1	JGAF	
CC(=O)N1CCC(C(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1	28004367	CHCGFVNHRVYCBU-RUZDIDTESA-N	467.013	3.326	0	1	JGAF	
O=C(O)C[C@@H]1CCN(C(=O)C2CCC2)C[C@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1	50806769	RNDDBRGUZCOEFS-VQTJNVASSA-N	468.598	3.096	0	1	JGAF	biogenic
COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(F)cc4)c3F)cc12	72180718	YRRGNUPILQPWCK-UHFFFAOYSA-N	477.424	3.437	0	1	JGAF	
O=C(NCCc1ccccc1F)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	82197897	IVNLIGORTNOJRF-DHLKQENFSA-N	476.552	3.207	0	1	JGAF	
Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cncnc1)O2	95731233	XPLVEXAVWRQRFN-ZYLNGJIFSA-N	475.593	3.199	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H]1CO2	95889400	ANALSCUBHFWUSP-VTZPFEBOSA-N	477.561	3.001	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccccc3)O[C@H]1CO2	95892047	OACOLDQCQROFCY-FJIJXJHWSA-N	494.592	3.305	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F	95899579	WRVZUMDIINZFIJ-RNKTYZBHSA-N	486.515	3.404	0	1	JGAF	
COc1ccc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(-c3cccc(OC)c3)cc2)cc1	100105948	JPTUBZDLICIFHF-QEIWAGNOSA-N	450.560	3.499	0	1	JGAF	
Cc1c(C(=O)[C@H]2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)cnn1-c1ccccc1	100270686	IAKDJAAWLQFXMV-GOTSBHOMSA-N	451.486	3.122	0	1	JGAF	
NC(=O)c1cc(N2CCC[C@H]2C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1	142455302	MUEAMLGBSRPYST-KRWDZBQOSA-N	455.877	3.281	0	1	JGAF	
C[C@H]1CCCN1C(=O)c1cc(C(=O)N[C@@H]2CCc3nc(C(F)(F)F)ccc32)c2n1CCOC2	146054209	YIKNDGARDMROLO-SUMWQHHRSA-N	462.472	3.474	0	1	JGAF	
Cn1c(=O)n([C@H]2CCN(C(=O)OC3[C@H]4CC5C[C@H]3CC(C(N)=O)(C5)C4)C2)c2c(Cl)cccc21	147371913	QJSNZUYKOMIGMW-RQCPOFFSSA-N	472.973	3.057	0	1	JGAF	
CO[C@H]1CO[C@@H](Oc2c3c(c(-c4ccc5c(c4)OCO5)c4ccccc24)C(=O)OC3)[C@H](O)[C@H]1OC	169332096	FNZZKQFDQDYDPB-SFUHPXFESA-N	480.469	3.032	0	1	JGAF	
COc1cc2c3c(c1)O[C@]1(c4ccccc4OC(=O)[C@@H]1CN1C(=O)c4ccccc4C1=O)[C@@H](C2)C3=O	587437958	MDVQKIQUSAWMQF-URCRQUEMSA-N	481.460	3.170	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C3CC3)nc2)C[C@@H]1c1cccc(F)c1	1772609882	BJWFIIDTLXIZBM-HSZRJFAPSA-N	457.571	3.313	0	1	JGAF	
COc1cc(C)nc(O)c1CN1CCc2c(Cl)cc([C@@H](O)C3COC3)c(Cl)c2C1=O	1772656539	HOFBNXGXIBQPDO-IBGZPJMESA-N	453.322	3.289	0	1	JGAF	
Cc1c(C(=O)N2CCC(c3nc(C(F)(F)F)cs3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857608681	OAHKZXGGRIOJFK-UHFFFAOYSA-N	477.472	3.012	0	1	JGAF	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](C[C@H](O)[C@]3(C)Oc4cc(O)c5c(c4C[C@H]23)C[C@H](C)OC5=O)C(C)(C)C1=O	2356415454	LVJMVUCSKYBAST-HDXOHYKMSA-N	486.561	3.121	0	1	JGAF	
CCN1CCN(CCNC(=O)[C@@H]2CCCN(Cc3nc(-c4cccc(Cl)c4)oc3C)C2)CC1	20241019	DXVPHBVDYDTOPH-OAQYLSRUSA-N	474.049	3.269	0	3	JGAF	
COc1ccc(Br)cc1-c1onc(-c2ccccc2F)c1C(=O)NC[C@H](O)CO	775430	FBXUTKVNLCLPOF-LBPRGKRZSA-N	465.275	3.002	0	1	JGAF	
CC(C)C[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C	786902	GSXCKTUDVCFAID-JWQCQUIFSA-N	494.636	3.122	0	1	JGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21	4337256	GEXXLNKNVVCGEF-RBUKOAKNSA-N	495.642	3.121	0	1	JGAF	
COc1cc([C@H](OC(C)=O)[C@@H]2C(=O)OC[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1OC	14676615	UECPLTGUDPDDQM-USCONSEESA-N	488.489	3.086	0	1	JGAF	biogenic
COc1nsnc1N1CCN(C[C@@H](Cc2ccccc2)N(C)C(=O)c2ccccc2)CC1	26013227	SJOFPXWNHBZWOX-OAQYLSRUSA-N	451.596	3.052	0	1	JGAF	
CCC(C)(C)C(=O)O[C@@H](C[C@@H](C)CO)[C@@H]1[C@@H](CC[C@H]2C[C@@H](O)CC(=O)O2)[C@@H](C)CC[C@H]1O	26502765	BBJHGQSAVYWHGJ-QCDUEERGSA-N	456.620	3.223	0	1	JGAF	
COc1cc2c(cc1N1C[C@H](C)N[C@H](C)C1)N(S(=O)(=O)c1ccc(-c3ccon3)s1)CC2	28960742	HMVJAUAYUFHGDN-GASCZTMLSA-N	474.608	3.350	0	1	JGAF	
CCOC(=O)c1cc(C(=N)N)ccc1OCCCCCOc1ccc(C(=N)N)cc1C(=O)OCC	40955385	PANMLABNVTYBHM-UHFFFAOYSA-N	484.553	3.236	0	1	JGAF	
CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(c2ncccn2)CC1	45358584	IZKXPLXSSGNVGJ-QGZVFWFLSA-N	452.534	3.164	0	1	JGAF	
CO[C@H]1CN(c2nc(-c3ccn[nH]3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl	59129596	QOAINSIYIQDSPH-KOLCDFICSA-N	499.380	3.198	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@H](N)CC3)c1	68245432	YSXFBOGHEAWZKG-FCHUYYIVSA-N	475.014	3.031	0	1	JGAF	
CCCCOCCCNC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1	82081175	OCURYNQIDGSHHB-SFHVURJKSA-N	457.527	3.246	0	1	JGAF	
O=c1c(NCc2cccc(O)c2)c2n(c(=O)n1Cc1ccccc1)C[C@H](Cc1ccccc1)N2	82227943	OACWGXBYXAVQAW-QFIPXVFZSA-N	454.530	3.413	0	1	JGAF	
Cc1c(Cl)ccc(S(=O)(=O)N(C)CCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c1Cl	84730447	LVSVBFYPWNCMMM-UHFFFAOYSA-N	497.448	3.321	0	1	JGAF	
O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1c2ccccc2C(=O)N1CCc1ncccn1	95552929	MRGFDPDQMSJIJC-HXUWFJFHSA-N	456.424	3.431	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C	95686993	BFTGCLOQSRGQAD-RHGYRFJNSA-N	454.571	3.046	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95689252	SPZGDJFWGCVUSP-OBWXTZQISA-N	485.556	3.431	0	1	JGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CC1CC1)O2	95713883	XCZLIFOMEKVHBR-XFAGBWLFSA-N	481.593	3.236	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C	95868217	MZKHETAQBTVJKU-HOZJOUCCSA-N	484.597	3.451	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C(=O)N2C)O1	95891939	CWTLFDNKNGGUPO-KAGYGMCKSA-N	484.528	3.377	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NCC1CC1	95900475	TUZKBHQBMODFEV-FVSDWULHSA-N	451.523	3.241	0	1	JGAF	
COC(=O)[C@H](Cc1c[nH]c(-c2cccc3ccccc23)n1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12	103298068	OEQIZOZWZDQHRX-ZCYQVOJMSA-N	481.556	3.482	0	1	JGAF	
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(Cn4ccnc4)c3)nc2n1	145392640	BOKIHQZAKKRILZ-PMACEKPBSA-N	485.592	3.387	0	1	JGAF	
CN[C@H]1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC(F)(F)C1	169699454	FBILCYLHVAXHSW-NSHDSACASA-N	497.522	3.480	0	1	JGAF	
O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(CCC3CCOCC3)n2)CN1	169707140	DEAYJHOOJMJQSX-MRXNPFEDSA-N	466.460	3.340	0	1	JGAF	
OC[C@@H](O)CN1CC=C(c2cc3c(-c4cncc(NCc5cccc(F)c5)n4)ccnc3[nH]2)CC1	220345525	KOJCITRURCJDHV-FQEVSTJZSA-N	474.540	3.213	0	1	JGAF	
C[C@@](O)(Cc1cn(CC(=O)c2ccccc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1	299828996	KJAIZRVXKVMJIA-RUZDIDTESA-N	461.543	3.444	0	1	JGAF	
COc1ccc(C(=O)N2[C@H]3CC[C@H]2[C@@H](N=c2cnc(C(F)(F)F)c[nH]2)C3)c(-c2ncccn2)c1	473179606	XVHMGIOCXAMVIO-KKXDTOCCSA-N	470.455	3.241	0	1	JGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3c(C)nc(C)cc3[nH]2)cc1	586933906	ZLFXPKNWZGHDAU-UHFFFAOYSA-N	463.519	3.319	0	1	JGAF	
CN1CCN(c2ccc3nc(CCNS(=O)(=O)c4c(Cl)cccc4Cl)[nH]c3c2)CC1	586942809	PAOYURHZYRPYTL-UHFFFAOYSA-N	468.410	3.143	0	1	JGAF	
CS(=O)(=O)c1ccc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c2c1	586947202	YPZCIWJTIBDPNB-UHFFFAOYSA-N	453.592	3.235	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)CC(=O)O)cc2F)N1	587725087	NGSVXCSZNWHDAE-OVWNDWIMSA-N	474.323	3.383	0	1	JGAF	
CCOC(=O)c1[nH]cnc1[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1	963449599	RDWVVBWLJQMALE-PGRDOPGGSA-N	458.474	3.309	0	1	JGAF	
CS(=O)(=O)N1C/C=C/c2cccc(c2)NC2=NC=C(C(F)(F)F)C(=NCc3cccnc31)N2	1772588981	WNNZZRWQUYRLFF-GQCTYLIASA-N	476.484	3.290	0	1	JGAF	
COc1cc(CN(C)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CN(C)C1=O	1772597147	NJVQAWSOVXFONW-KRWDZBQOSA-N	453.539	3.096	0	1	JGAF	
CC(C)c1ccccc1OC[C@@H](O)CN1CCC(NS(=O)(=O)c2cccc(F)c2)CC1	1857639494	KHUCESLAHQBKOQ-FQEVSTJZSA-N	450.576	3.132	0	1	JGAF	
C[C@H](C(=O)NCc1cccs1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@H](C)[C@H]2[C@@H]1O	2356320995	FATIOIGKGMXGLD-VVHJEBLUSA-N	470.639	3.412	0	1	JGAF	
CN(C)c1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@H]4CNC(=O)c3ccc4c(c3)OCO4)n(C)n2)cc1	2356860412	UFCCJUIUBQVSFC-AJSBUHFISA-N	487.604	3.490	0	1	JGAF	
CC[C@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC	771983	LBYFVQUGAFGHDS-ZAAXVRCTSA-N	462.930	3.345	0	1	JGAF	
COCCCN[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21	2491745	ZYIWEVNIIHFOLT-XMMPIXPASA-N	480.609	3.030	0	1	JGAF	
COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN2CCCC2)c(OC)c1OC	4048922	DYCAGABZVJABJR-FYYLOGMGSA-N	467.566	3.406	0	1	JGAF	
COc1ccc([C@@H](Cc2ccccc2)NC[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1	26825876	VSZCPPJUXDZYLB-ZJSXRUAMSA-N	456.564	3.379	0	1	JGAF	
C[C@@H](NC(=O)C1(O)CCCC1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F	40974806	JAQVGTMJPPLNDT-LLVKDONJSA-N	462.888	3.353	0	1	JGAF	
CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCNCC2)CC1	95598004	PESSXKPMVDCNQD-UHFFFAOYSA-N	492.455	3.383	0	1	JGAF	
CCCC(=O)N1CC2(C1)CN(C(=O)Nc1c(C)noc1C)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	95793799	PBDNYDHNDHFDAV-FQEVSTJZSA-N	495.580	3.253	0	1	JGAF	
CC(=O)N1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)N[C@@H](C)c1ccccc1)[C@@H]2CO	95881470	GHJDVSDORYSUSR-DTDUXPSVSA-N	475.589	3.193	0	1	JGAF	
CN(C)C(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1	95888050	ZEKNTQVZKVDERX-CBQOVEMMSA-N	457.571	3.064	0	1	JGAF	
Cc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)Nc2cccc(Cl)c2)[C@H](CO)O1	95907940	APSVDPZHEKUSQF-AABGKKOBSA-N	482.002	3.047	0	1	JGAF	
CC(C)(C)c1cnc(COc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COCCO3)nc2=O)o1	143053840	SVTUOYWRUDSQLS-SFHVURJKSA-N	467.522	3.125	0	1	JGAF	
COc1ccc(F)c(F)c1CNC(=O)[C@@H]1SCCN1C(=O)Nc1cn(C(N)=O)c2ccccc12	148461621	SCHQNYUNGYIKRJ-FQEVSTJZSA-N	489.504	3.078	0	1	JGAF	
Cc1nc2ccccc2n1Cc1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1	169290255	KJYDXXNJBFGFGQ-JBSKWTQXSA-N	452.514	3.091	0	1	JGAF	
O=C(C[C@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H](c2ccccc2)NC1=O)NCCO	169294227	DTZKWAARBCKKJJ-XQBIMNEASA-N	496.579	3.240	0	1	JGAF	
Cn1ncc2c1[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)[C@H]1[C@H]3C[C@@H]4C[C@]1(C2)C[C@]4(C)O3	195146123	YQFJLFIRBMHTJS-BWQSLFGLSA-N	481.549	3.336	0	1	JGAF	
COC(=O)CN(C)C(=O)[C@H]1CC[C@@H](N(C(=O)c2cc(Cl)c(N)c(Cl)c2)C2CC2)CC1	261088291	DAEAJVPMQNJONR-XBXGTLAGSA-N	456.370	3.370	0	1	JGAF	
COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)N1CCOCC1	587766917	OWUMESDGYLZUHT-FATZIPQQSA-N	493.373	3.458	0	1	JGAF	
Cc1nn(CCS(C)(=O)=O)c(C)c1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587850817	RZWFHVNPUOVSBW-NSPYISDASA-N	458.397	3.244	0	1	JGAF	
CN1CCN(CCCNc2nc(-c3cccnc3)nc3c2CN(Cc2ccccc2)CC3)CC1	653798215	CITIZFHBVALJKR-UHFFFAOYSA-N	457.626	3.146	0	1	JGAF	
C[Si](C)(c1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1)c1ccccc1CO	963227124	MJRQWTXYGCOEMY-XNMGPUDCSA-N	468.629	3.238	0	1	JGAF	
N[C@H](CS[C@H](C=CC=CC=CCC=CCCCCC(=O)O)[C@H](O)CCCC(=O)O)C(=O)O	2356399828	HVLRBLGTGJGVCX-VAMGGRTRSA-N	469.600	3.376	0	1	JGAF	
CO[C@H]1C[C@@H](C)[C@@H](O)c2cc(O)cc(c2)NC(=O)C(C)=CCC[C@@H](OC)[C@H](O)C(C)=C[C@H](C)[C@H]1O	2356732162	BAPINMDVOSVOGX-JDJYBHFASA-N	491.625	3.465	0	1	JGAF	
CCN1CCN(CCNC(=O)[C@H]2CCCN(Cc3nc(-c4cccc(Cl)c4)oc3C)C2)CC1	20241021	DXVPHBVDYDTOPH-NRFANRHFSA-N	474.049	3.269	0	3	JGAF	
CC[C@H](C)Sc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC	36386520	FHGGRNCMCXQCAM-LYSDQVGKSA-N	460.596	3.269	0	3	JGAF	
COc1ccc(Br)cc1CN1C(=O)c2ccccc2[C@@H]1C(=O)NC[C@H]1CCCO1	9615293	DUBHIKWQRROBRN-OXQOHEQNSA-N	459.340	3.450	0	1	JGAF	
CC(=O)O[C@H]1CO[C@@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@@H]1OC(C)=O	26499131	GTVHXHHTVLNHNP-BFHYXJOUSA-N	452.088	3.498	0	1	JGAF	
CC(=O)/N=c1/[nH]c2ccc(CCNC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3OCCN)cc2[nH]1	38324074	KSKILNZOVOWXGN-UHFFFAOYSA-N	498.893	3.317	0	1	JGAF	
COc1cc(C(C)C)c(Oc2cnc(N[C@H](C)CO)nc2N)cc1I	40952937	VNWUBGXXAPOYKJ-SNVBAGLBSA-N	458.300	3.380	0	1	JGAF	
C=CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccccc3)[C@H](O)CC[C@H]2[C@]1(C)CO	44681464	ULDONIHJPFBZIZ-XQFNOURLSA-N	458.599	3.160	0	1	JGAF	biogenic
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CC(C)(C)C)CC[C@@H](N[C@@H]2CCOC[C@H]2F)C1	66139854	PJPVOQRRYRUQSI-ZJHMPDFNSA-N	451.627	3.146	0	1	JGAF	
O=C(NCCO)[C@@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1	72317667	ZHTTYLCDZHOSBW-KRWDZBQOSA-N	474.395	3.219	0	1	JGAF	
COc1ccc(CCNc2ncc(C(=O)N3CCN(C(C)=O)CC3)c(-c3ccc(F)cc3)n2)cc1	82140995	XVJAVQHJCCQNMG-UHFFFAOYSA-N	477.540	3.250	0	1	JGAF	
CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCCNC(C)=O)nc2-c2cc(OC)c(OC)c(OC)c2)C1	82216636	LPJNXPQMNAPKRH-WMZOPIPTSA-N	499.612	3.368	0	1	JGAF	
O=C(Nc1nccs1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]2N1CC1CCCC1	95569628	ICHDXRBJKMCDHS-YXPKMTABSA-N	491.617	3.159	0	1	JGAF	
O=C(NCCNC[C@@H](O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccccc1	95605280	SGAMSSKRAFOAJK-OAQYLSRUSA-N	457.571	3.176	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCCc1ccccc1	95901159	KUKNCGQWKNNNLJ-UFUIAINPSA-N	493.604	3.494	0	1	JGAF	
COCCN(C)c1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1	96175522	FHDIBSPSPYSTSV-UHFFFAOYSA-N	458.526	3.118	0	1	JGAF	
CCOc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(C(C)C)C(=O)[C@H]24)cc1	100290525	YZOLDXXQDISBNP-CEVKOFQESA-N	495.620	3.278	0	1	JGAF	
C[C@@]12NC(=O)[C@H](C[C@]13C(=O)N(Cc1ccccc1)c1ccccc13)n1c2nc2ccccc2c1=O	101682917	HHZIDFWFWCJSGM-FAQZDJIUSA-N	462.509	3.171	0	1	JGAF	
C[C@H](C(=O)O)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	118924812	FAYYTQMQTAKHRM-LZMFPHOHSA-N	466.659	3.446	0	1	JGAF	
Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F	144297651	NCYAOGNZTIDLCT-ABAIWWIYSA-N	455.512	3.456	0	1	JGAF	
O=C(CN1C(=O)CNC1=O)NCc1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1	145489057	SWZCZKWYPNFWHG-IBGZPJMESA-N	478.530	3.170	0	1	JGAF	
O=C(NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2)[C@@H]1SCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1	169306135	DJOWGPKXRUOLPI-UOSDZSIGSA-N	491.462	3.113	0	1	JGAF	
O=S(=O)(Nc1ccncn1)c1ccc2c(OC[C@H]3CN(Cc4ccccc4)CCO3)nccc2c1	225037634	PGSMCKNZBJMHPY-OAQYLSRUSA-N	491.573	3.105	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N(C)[C@H]4CCCOC4)c3F)C2)cc1	261188243	YEGYEZWXRXRUJD-NBHGPNQESA-N	457.550	3.086	0	1	JGAF	
Nc1ncnc2c1c(-c1ccc(COc3cccc4ccccc34)cc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	299839198	XFMPVPOVLSIVBU-ZYWWQZICSA-N	498.539	3.024	0	1	JGAF	
Cc1cc2[nH]c(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)nc2c(C)n1	586943680	DSQDTOLYKWHJHM-UHFFFAOYSA-N	461.975	3.186	0	1	JGAF	
NC(=O)c1ccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2c1	586978040	KMWCXABGILAGAJ-NSHDSACASA-N	454.122	3.135	0	1	JGAF	
CCN1C(=O)c2cc(OC)cc(OC)c2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O	587581305	GUBBXHWUXOQEKB-QFQXNSOFSA-N	475.453	3.269	0	1	JGAF	
O=C(CN1CC[C@H]2[C@H]1CCCCC(=O)N2Cc1ccccc1F)NCCc1nc2ccccc2[nH]1	618016879	QNDZMZYNKNUMPF-RPWUZVMVSA-N	477.584	3.406	0	1	JGAF	
CC(=O)Nc1ccc([C@@]2(CCC(=O)O)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1	962659292	DZRQXQQNLIHQOQ-IZZNHLLZSA-N	461.518	3.400	0	1	JGAF	
COc1cc(-c2nn3c(c2C(N)=O)NCC[C@@H]3c2ccccc2NC(=O)/C=C/CN(C)C)ccc1C	1772585597	AVXUKAZWHIXVLJ-TYOLEZHBSA-N	488.592	3.427	0	1	JGAF	
COCCCN1CC[C@@]23c4cc(O)ccc4C[C@H]1[C@]21CC[C@@H]2[C@H]3[C@@H](CN2C(=O)c2ccccc2)O1	1772607421	JQLFZIGRGRAYPG-NJIQYRIGSA-N	474.601	3.369	0	1	JGAF	
C[C@]1(c2ccc(S(=O)(=O)Nc3ccccc3)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O	1857534187	GCFUKQCOGJOOID-XMMPIXPASA-N	499.495	3.416	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)COC3)ccc1NC(=O)Cn1nc(C)cc1C(F)(F)F	1857551206	DSDRGQXODRSCSZ-UHFFFAOYSA-N	487.442	3.034	0	1	JGAF	
C[C@H](CO)CC=C[C@@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356512895	JDYBYLDAGNFGGW-FKPRMYMVSA-N	450.660	3.129	0	1	JGAF	
Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC2CCCC2)c2cccc(C)c2C)cc1	4354774	LCAGIDLJWBTJEO-UMSFTDKQSA-N	483.634	3.391	0	3	JGAF	
Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@H]1c1cc(C(=O)NCc2cccnc2)no1	61906348	QZSIFRIWCSCJNW-SFHVURJKSA-N	450.543	3.398	0	3	JGAF	
CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC	4380586	PNEMPZOADKXBQF-MHFNLWBJSA-N	484.593	3.027	0	1	JGAF	
C[C@H]1C[C@H](C)CN(C(=O)c2cc(-c3ccccn3)nc3ccc(S(=O)(=O)N4CCOCC4)cc23)C1	8813872	UZEPKKYLPKGKSU-OALUTQOASA-N	494.617	3.436	0	1	JGAF	
O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	13438573	QUQSNYWBCOHFKR-HKUYNNGSSA-N	485.389	3.349	0	1	JGAF	
CC(=O)N/C(=C/c1ccccc1)C(=O)Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O	13685535	GKGZJDOSLXUABF-VOGGAGISSA-N	471.513	3.228	0	1	JGAF	in-vivo
COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC2CCCC2)cc1	13746914	JZYDXWNTXJJACP-KSNOWIBYSA-N	466.534	3.324	0	1	JGAF	
COc1cccc([C@H]2c3cc4c(cc3O[C@H](NNS(=O)(=O)c3ccc(C)cc3)[C@@H]2C)OCO4)c1O	17252829	GZSNZQVDGGAGBN-JQRIVJTKSA-N	498.557	3.408	0	1	JGAF	
COc1cc(C(=O)O[C@H]2Cc3c(O)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)cc(OC)c1OC	24215429	YWLGYHHJYFPEJD-GOTSBHOMSA-N	484.457	3.437	0	1	JGAF	biogenic
CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)c4ccc5c(c4)OCO5)CO[C@@H]23)cc1	25411280	FFLDLRIAXGZRAP-UPZYVNNASA-N	454.479	3.052	0	1	JGAF	biogenic
COC(=O)c1ccc(CSCC2(CSCc3ccc(C(=O)OC)cc3)NC(=O)NC2=O)cc1	27107085	HHHFMDNZVYALOJ-UHFFFAOYSA-N	488.587	3.005	0	1	JGAF	
CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cnc(-c2ccccc2)n(C)c1=O	27108157	FZPMVZIUIJGUHY-FQEVSTJZSA-N	468.504	3.438	0	1	JGAF	
COc1ccc(OC)c(S(=O)(=O)N2CCC(N(C)Cc3ccc4ccc(C(=N)N)cc4c3)CC2)c1	28714214	BAWYYLRXVQVVLL-UHFFFAOYSA-N	496.633	3.426	0	1	JGAF	
COCCOC(=O)/N=c1\[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1	35998811	ZDOGYUICZOIXQX-AREMUKBSSA-N	472.501	3.029	0	1	JGAF	
COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCCO5)CC3)nc(N)n2)cc1	40393454	VCNVOIBRDXJLRB-UHFFFAOYSA-N	460.534	3.449	0	1	JGAF	
O=C1NCCCC[C@H]1N(Cc1ccc2snnc2c1)S(=O)(=O)c1ccc(Cl)cc1	71332568	MXEDKRPDUPMAII-QGZVFWFLSA-N	450.973	3.204	0	1	JGAF	
O=C(N[C@@H]1CCCCNC1=O)c1ccc(CNC(=O)c2csc(Nc3ccccc3)n2)cc1	82081751	WEATYNOKXVPGHB-LJQANCHMSA-N	463.563	3.215	0	1	JGAF	
COC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1	82086152	NKBCCXATNLSGNO-IBGZPJMESA-N	456.520	3.316	0	1	JGAF	
COCCCN(C(C)=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	82180721	CPGYRHFMYIEYNV-XZOQPEGZSA-N	485.625	3.497	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1	82198633	DVKVJGKTWFOAHG-XXTHSBEZSA-N	492.657	3.336	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@H](C)O	82220617	MONQKVMSVDBRSC-IGKWTDBASA-N	482.621	3.219	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2OC[C@H](C)NC[C@@H]1C	95568882	COKDVTXOINHTAY-PBPSECFOSA-N	484.553	3.153	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(C)=O)[C@@H](C)CO3)cc1	95687957	WHGLPGVSURLXNM-DPOKWSEZSA-N	497.592	3.300	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(C3=CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95701069	WJZPDOIMHJNCKS-NJNPRVFISA-N	458.603	3.311	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)Oc2ncc(C3=CCCC3)cc2C1=O	95729879	GZXGVCWGUQOPSM-IMWIBFENSA-N	450.583	3.396	0	1	JGAF	
Cc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(Br)ccc2N(C)[C@H]3CO)c1	95878117	ZPKPJNAVBKFXPL-VDGAXYAQSA-N	451.386	3.320	0	1	JGAF	
COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1	95891560	GYUGZRURJGTLND-QFUCXCTJSA-N	474.460	3.161	0	1	JGAF	
NC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc12	143798298	JTBXPPZUZWLWHN-IBGZPJMESA-N	474.439	3.269	0	1	JGAF	
Cn1cc(-c2cc(C(=O)N3CCC[C@H]3CO)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1	144832898	CFECLLCUMPBDFB-HJPURHCSSA-N	457.452	3.463	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1cccc2c1CCCC2)C(C)C	144958446	NMRBTFZYRNGDEW-WDNCENIBSA-N	476.621	3.336	0	1	JGAF	
Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OS(=O)(=O)O)c(C)c34)ccc2[nH]1	199244456	QPCFTEORHPYSBL-LLVKDONJSA-N	450.448	3.346	0	1	JGAF	
CCc1ccccc1[C@@H](C)NC(=O)c1cnc2c(cnn2CC)c1NC1CCN(C(N)=O)CC1	204236504	OEEYAPILAVFNBD-MRXNPFEDSA-N	463.586	3.460	0	1	JGAF	
CN1C(N)=N[C@](C)(c2sc(-c3ccnc(-c4nc(C5CC5)no4)c3)cc2Cl)CS1(=O)=O	219700621	HVSSLODCZRTLNA-IBGZPJMESA-N	478.987	3.196	0	1	JGAF	
COCCN1C(=O)COc2c1cnc1ccc(Sc3nnc4ccc(-c5cnn(C)c5)cn34)cc21	220173436	AMTZWSOKTLFGIU-UHFFFAOYSA-N	487.545	3.201	0	1	JGAF	
CC(C)C[C@@H]1NC(=O)O[C@H](c2cccc(Cl)c2)CCCCCNC(=O)CC[C@@H](CO)NC1=O	584905709	QEKFPTDBWSLGJK-ACRUOGEOSA-N	482.021	3.470	0	1	JGAF	in-vitro
COc1cncc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c12	587176873	HVSNBUHLMGPNMJ-TXEJJXNPSA-N	495.534	3.330	0	1	JGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)N3CCCC[C@@H]3C(=O)O)cc1)O2	587408412	GDHWFWFVPVKWHA-XXBNENTESA-N	458.536	3.086	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C(F)(F)F)nn2S(=O)(=O)N(C)C)N1	587722761	SQKPZJDKYCZIBG-VXJOIVPMSA-N	485.301	3.082	0	1	JGAF	
Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ncc[nH]c-3n2)cc1	587953781	REIDYRNMACBNGE-ROUUACIJSA-N	460.446	3.130	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2cccs2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N	963148373	ZLAGOBHWMQXNHE-AREMUKBSSA-N	494.569	3.422	0	1	JGAF	
CC1(C)CC(Nc2ccc(Cl)cc2N)=C[C@@]2(C1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	963223385	QDCSPBIMLUQPHE-ZYLNGJIFSA-N	481.000	3.415	0	1	JGAF	
CNC(=O)c1cccc(Nc2ncnc(N3CCc4c(cnn4-c4ccc(Cl)cc4)C3)n2)c1	1772599246	SATHCDZLUKTKRZ-UHFFFAOYSA-N	460.929	3.377	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1CC(=O)Nc1cnc(C(F)(F)F)nc1	1857552951	YODSRPWTIJPIKL-UHFFFAOYSA-N	483.454	3.320	0	1	JGAF	
COc1cc2c(c(O)c1CO[C@H](C)c1c(OC)cc3c(c1O)C(=O)CC[C@H]3O)C(=O)CC[C@H]2O	2356490858	YCCGLTFTIMXHAZ-HFBAOOFYSA-N	472.490	3.413	0	1	JGAF	
Cc1cc2c(c(C)c1[C@H](O)CO)C(=O)[C@@]1(C)[C@@H]2[C@@H]2c3cc(C)c([C@H](O)CO)c(C)c3C(=O)[C@]21C	2356693355	GRJWQUZZGDMRDZ-BPHGWXLTSA-N	464.558	3.258	0	1	JGAF	
COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN3C[C@@H](C)C[C@H](C)C3)cc2)cc1	9833331	PQOVSNBNAYTGOX-PMACEKPBSA-N	473.639	3.272	0	3	JGAF	
CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@@]12C	15936684	QKXMAFKCNIHPLU-SSYAZSBWSA-N	454.454	3.304	0	3	JGAF	
O=C(c1cccs1)N1CCC[C@@H](c2nc3n(Cc4ccccc4Cl)[nH]nc-3c(=O)n2)C1	104179410	LDUGXPQMGKXBHY-CQSZACIVSA-N	454.943	3.249	0	3	JGAF	
COc1ccccc1NC(=O)c1cc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)ccc1F	3024584	OZEGTQGUPNTMEM-SJORKVTESA-N	497.548	3.056	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NC[C@H](O)CC	4151939	XSAUTVDIQSVJHY-QPJICYPMSA-N	472.538	3.090	0	1	JGAF	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1SC	4381792	PANASJAAKCKNPC-YKWDRNOUSA-N	471.623	3.127	0	1	JGAF	
COc1cc(Nc2nc(-c3ccccc3)nc(N3CCN(C=O)CC3)n2)ccc1-c1cnco1	13445161	AOSJCKDUQGUNSO-UHFFFAOYSA-N	457.494	3.224	0	1	JGAF	
CS(=O)(=O)c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1	13452481	WWUPTACXJJHODT-UHFFFAOYSA-N	484.597	3.378	0	1	JGAF	
N=C(N)c1cccc(CNC(=O)Cc2c(F)ccc(NS(=O)(=O)Cc3ccccc3)c2F)c1	13527397	ODSRJIWRVVHLPN-UHFFFAOYSA-N	472.517	3.050	0	1	JGAF	
COc1cc([C@H](OC(C)=O)[C@H]2C(=O)OC[C@H]2Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1OC	14676609	UECPLTGUDPDDQM-XGRCMKMKSA-N	488.489	3.086	0	1	JGAF	biogenic
COc1cccc(OC)c1CNC(=O)[C@H]1CCCN1C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1	25969427	QMYNMXXHXAJNEI-KCWPFWIISA-N	487.600	3.470	0	1	JGAF	
CCCN1C(=O)[C@@H](NC(=O)Nc2cccc(CC)c2)N=C(N2CCN(C)CC2)c2ccccc21	26822566	LMXPIMORKRARLS-HSZRJFAPSA-N	462.598	3.147	0	1	JGAF	
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12	27560798	KIPGFMFCELKTOG-SFHVURJKSA-N	459.296	3.109	0	1	JGAF	
COc1ccc(CNC(=O)N2CCN(c3ccc(C(=O)Nc4ccccc4N)cn3)C[C@@H]2C)cc1	28824497	LHWPZYSKWCXXAY-SFHVURJKSA-N	474.565	3.345	0	1	JGAF	
Cc1c(C(=O)OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)nnn1Cc1ccccc1	40898027	LXPPJJUQJHSLSB-JVICHNFNSA-N	479.533	3.253	0	1	JGAF	
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N[C@@H](C)C(=O)N1	40949828	RRIUEDKJQUUCSB-AANPDWTMSA-N	453.668	3.440	0	1	JGAF	
CC1=C(C)C(=O)O[C@@H]([C@H]2CO[C@@]3(O)C[C@H]4[C@@H](C[C@H]5O[C@]56CCCC(=O)[C@]46C)[C@@H]4CC[C@]2(O)[C@]43C)C1	44069741	JZXWLAXEZDBCCK-HTNNWKMKSA-N	486.605	3.057	0	1	JGAF	
c1ccc(Cn2nnnc2[C@H](c2ccc(Cn3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1	62225055	SVBRTHGICYDAAN-SANMLTNESA-N	483.624	3.011	0	1	JGAF	
Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(N(C2CCCC2)S(C)(=O)=O)c1	66066484	HFTLZNIOMKKSLJ-UHFFFAOYSA-N	489.001	3.263	0	1	JGAF	
CC(C)[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCCOCCN(C)C	82082542	MXZOUFIWXDRPQN-GOSISDBHSA-N	453.992	3.339	0	1	JGAF	
CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C	82237152	MJORBKKEXZLHCD-LGVFNWMJSA-N	486.657	3.120	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1ccncc1)[C@@H](C)CO2	95691485	PWNDPCFAFIGLCA-AXHZCLLHSA-N	496.608	3.467	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95692556	BBRWISDMGXAAHU-XHNVNVPESA-N	481.593	3.220	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@@H]21	95892248	QPPZTCSJKCDANZ-QRFRQXIXSA-N	497.514	3.265	0	1	JGAF	
CO[C@]1(COc2cc(F)cc3ccc(-c4nnc5ccccn45)nc23)CCCN(CCO)CC1	96175107	RICVCTVAFYHJNC-RUZDIDTESA-N	465.529	3.326	0	1	JGAF	
CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NCCN2CCOc3cc(C(F)(F)F)ccc32)CC1	101441340	XZIHNWSYTJUDAI-MAEOIBBWSA-N	463.566	3.380	0	1	JGAF	
COc1c(OCCCO)c(Cc2cnc[cH-]2)c2[o+]c(-c3ccc(O)cc3)[cH-]c(=O)c2c1OCCCO	103533319	PTCJFKHIEBXZFN-UHFFFAOYSA-N	494.520	3.401	0	1	JGAF	biogenic,in-vitro
O=C(NC[C@@H]1CCC2(CCNCC2)O1)c1ccc(NC(=O)N2Cc3ccc(F)cc3C2)cc1	167232459	AYPDCSBARMMDAM-QFIPXVFZSA-N	452.530	3.404	0	1	JGAF	
Cc1cc(NC(=O)NCc2ccc(C(F)(F)F)nc2N2CCCC2)ccc1CNS(C)(=O)=O	169703326	LZYGJDXTQIAIKK-UHFFFAOYSA-N	485.532	3.380	0	1	JGAF	
Cc1nnc2c(NC(C)C)nc(-c3nc4cnc(N5CCOC[C@H]5C)cc4n3Cc3ccccn3)cn12	209400965	SJMFHBQDKBQDTQ-QGZVFWFLSA-N	498.595	3.333	0	1	JGAF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CC[C@@H]4CN[C@@H]4C3)cc2)n1	222614438	NUDJGYGPQSSOLT-ZHNGQKSSSA-N	450.587	3.425	0	1	JGAF	
Cc1nc(COc2cccc(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c2)cs1	587020831	YUCNPSGRVBPHDS-UHFFFAOYSA-N	477.590	3.324	0	1	JGAF	
Cc1cc(Br)c2[nH]c(Cn3cc(I)c(C(=O)O)n3)nc2c1	587185724	NBNIOKFANGXNFJ-UHFFFAOYSA-N	461.057	3.181	0	1	JGAF	
COc1cc2c3c(c1)O[C@H](c1c(N4C[C@H](C)O[C@@H](C)C4)nc4ccc(C)cn4c1=O)[C@@H](C2)C3=O	587439990	XZEITIZHQLAIRO-LHXNNTKVSA-N	461.518	3.114	0	1	JGAF	
CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O	587516500	CWLPVECKYOGJHQ-SANMLTNESA-N	465.502	3.454	0	1	JGAF	
O=C(c1ccccc1)N1CCN(CC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)CC1	587660002	AVCNHQGIOABQCT-UHFFFAOYSA-N	470.504	3.301	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cc(SCC(=O)O)ccc12	587842736	FWAKLLQSZIKUEW-UGZDLDLSSA-N	451.317	3.495	0	1	JGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@](c3cccc(F)c3)(c3cncc4ccccc34)N2C(=O)[C@@H]2CCCN12	963215863	NMUOJNPTJZSKLD-WCYRKSIYSA-N	467.504	3.147	0	1	JGAF	
C=CC(=O)N1CCN(Cc2ccc([C@@H](C)Nc3ncc4c(n3)N(C(C)C)C(=O)OC4)cc2)CC1	1857562062	AZWXCHCQFFUQCW-GOSISDBHSA-N	464.570	3.345	0	1	JGAF	
C[C@H](CCC[C@@H](CO)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356501011	KMJVFJXNVQPDCP-INMKMFCTSA-N	466.659	3.447	0	1	JGAF	
CC1=CCC[C@@H]2[C@]1(C)[C@H](O)[C@H](OC(=O)c1cccnc1)[C@@](C)(O)[C@]2(C)C=CC1=CC(=O)OC1	2356673624	RWNSVOOPOYYRLS-KIDNKVAASA-N	453.535	3.141	0	1	JGAF	
COc1cccc(-n2nc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3c2=O)c1	20768656	UOBHMYQEZJFAFS-UHFFFAOYSA-N	454.530	3.352	0	3	JGAF	
Cc1cccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(Cl)cc2Cl)c1	61898686	SXEWFNCKGSLMHF-HXUWFJFHSA-N	455.363	3.340	0	3	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)Cc1ccccc1F	95726036	HHTOQUVBLWQSKC-SXGZJXTBSA-N	480.378	3.335	0	3	JGAF	
COc1ccc(Cn2cc(CN3[C@@H](C)COc4cc(Br)ccc4S3(=O)=O)nn2)cc1	96020709	CVBHGXHCGHJCBW-AWEZNQCLSA-N	493.383	3.069	0	3	JGAF	
CC(C)(C(=O)N1CCC(CC(=O)O)CC1)[C@@H](CCc1ccccc1)NC(=O)c1ccc(C(=N)N)cc1	13779867	VRPZXZSQJPRJPP-HSZRJFAPSA-N	492.620	3.441	0	1	JGAF	
CCN(CC)C(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	13833777	CWALJOVPZNASNJ-ZEQRLZLVSA-N	495.620	3.493	0	1	JGAF	
CS(=O)(=O)c1cc(F)cc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)c1	14958759	UBXGPYOGZWQEDB-BEFAXECRSA-N	466.460	3.035	0	1	JGAF	
O=C(NCCN1CCOCC1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1	36338816	SDGYSKVZUGRTGM-UHFFFAOYSA-N	456.547	3.095	0	1	JGAF	
CC(=O)Oc1c(O)c(-c2ccc(O)cc2)c(OC(=O)C[C@@H](C)O)c(O)c1-c1ccc(O)cc1	43015292	TUDASCLVGVCARU-GFCCVEGCSA-N	454.431	3.445	0	1	JGAF	biogenic
CC[C@H](C)[C@H](NC(=O)CN(c1nc(Cl)nc2[nH]cnc12)C1CC1)C(=O)OCc1ccccc1	45353722	NXHQPERKODPRAR-KSSFIOAISA-N	470.961	3.249	0	1	JGAF	
CCOc1ccc(COc2c(OC)cc(/C=C/C(=O)NCCN3CCOCC3)cc2OC)cc1	58591624	ONBYGKBGCGQQLY-JXMROGBWSA-N	470.566	3.143	0	1	JGAF	
CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H](/C(C)=C/[C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O	59448001	TYTDEHCAAKKYOG-QTQSCXHDSA-N	489.609	3.191	0	1	JGAF	
NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(C3CCN(Cc4ccccc4)CC3)cc1-2	66066172	ROWUHEGYLGJUFT-UHFFFAOYSA-N	450.568	3.137	0	1	JGAF	
CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CC(C)(C)O)OC3)cc1	71317152	MGIPTBOLCHDSDN-LMKMVOKYSA-N	469.586	3.417	0	1	JGAF	
CC(=O)N1CCN(c2ncc(C(=O)N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)c(-c3ccco3)n2)CC1	82142000	SRMPNIAJNJZIDR-BEKAIBRUSA-N	451.571	3.206	0	1	JGAF	
NC(=O)CCNC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2Cc1ccc(F)cc1	82190954	LTYPXQSFIWPZOG-UHFFFAOYSA-N	459.481	3.081	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)Cc2ccccc2OCc2ccccc2)C1	82198405	VJOWGNUMKLSDRG-ZTCOLXNVSA-N	468.594	3.091	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@H](C)CO	82213256	GSOQKMSRPXRRJH-YGOYIFOWSA-N	482.621	3.219	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CCC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95679609	KTUGKSODXLWIKE-JLHGSKIFSA-N	459.587	3.168	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)c1cccnc1	95726002	LYKFDIUJRNHLAT-IECBHUPTSA-N	499.633	3.190	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)Cc2ccccn2)[C@H](CO)N3C)cc1	95877567	GVCKYAYXMFIFSC-RXWNPYQGSA-N	484.600	3.393	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@@H]1CO2	95889039	YRVQYQNJCKOUJE-AVCGJXAMSA-N	485.968	3.386	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccc(Cl)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21	95893208	SDVZNQMNQVCLRJ-HQRMLTQVSA-N	458.898	3.448	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1F	95899761	FVSXWSDVGHMFPH-LTOPPJTRSA-N	491.519	3.174	0	1	JGAF	
Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CCNCC6)cc5)n4)CCC3)cn2)cn1	96175467	TXLKVXAUXZMBMN-UHFFFAOYSA-N	454.538	3.050	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)c3ccccc3F)cc2)cc1	100101386	SDMYUXIHQFMYMK-YXFZHOHLSA-N	479.577	3.323	0	1	JGAF	
COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(CC(=O)OC(C)(C)C)C2=O)cc1OC	103233671	IUWOBUCKFGRJBY-UHFFFAOYSA-N	483.517	3.342	0	1	JGAF	
C[C@H](CCC[C@H](CO)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	169621715	WJAIFDIPOPXOPB-GPOFEMNNSA-N	466.659	3.447	0	1	JGAF	
O=C(Cc1ccc2cccnc2c1)Nc1cncc(C(=O)c2cn(C3COC3)c3ncncc23)c1	169707779	FVNUBDVGYAGNJJ-UHFFFAOYSA-N	464.485	3.358	0	1	JGAF	
Cc1ccccc1C(=O)OC1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	201997749	CRZJFIYJMIHIKD-DEOSSOPVSA-N	456.493	3.074	0	1	JGAF	
O=c1cc(-c2nc(NC3CCOCC3)ncc2F)ccn1[C@H](CO)c1ccc(Cl)c(F)c1	205989011	DPDCDSABMSZBTE-LJQANCHMSA-N	462.884	3.410	0	1	JGAF	
N[C@H]1[C@H](N)[C@@H](OCc2ccccc2)[C@@H](COC(=O)Nc2ccccc2)O[C@H]1OCc1ccccc1	253688298	NTQJVHGLALEUBV-ABYVZCGDSA-N	477.561	3.417	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(OC(F)(F)F)cc3[nH]2)cc1	586940644	YWESCYFNMRAWEL-SFHVURJKSA-N	482.484	3.412	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@H](N)Cc3ccc(I)cc3)[nH]c2c1	587184922	HOYGHSBPOUFCCL-MRXNPFEDSA-N	498.390	3.441	0	1	JGAF	
C[C@@]1(CN2C(=O)c3ccccc3S2(=O)=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587372238	FEBYLLLVBWIPSA-QPPBQGQZSA-N	467.474	3.494	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@](C)(c1c(C)nn(CCC(=O)N3CCOCC3)c1C)CC2=O	587474464	FEARMRMVWFSKFY-VWLOTQADSA-N	455.555	3.288	0	1	JGAF	
COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCC(=O)N1CCOCC1	587594079	KTOIAJRICUQQTG-RPLLCQBOSA-N	491.496	3.341	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)NCC23CN(C(=O)OC(C)(C)C)C3)N1	587774048	LQMVSRHIONVRGN-XUSGNXJCSA-N	468.367	3.075	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)N(C)CC(=O)O)cc2)N1	587839889	JCLKEPIXUOMEBX-YUNKPMOVSA-N	485.375	3.091	0	1	JGAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]2(CCC(=O)O)c1ccn(S(=O)(=O)c2ccccc2)c1	963632053	FDVRNBKPLJSJJR-SSOJOUAXSA-N	484.574	3.385	0	1	JGAF	
C[C@@H](O)CN1CCN(C(=O)C[S@@](=O)C(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1	1772577628	NXRPCOQBTJOWMW-XHDOVSQSSA-N	469.434	3.357	0	1	JGAF	
COc1cc([C@H]2Oc3cc(OCCO)c4c(c3C[C@@H]2O)CCc2cc(O)ccc2-4)ccc1O	2356400211	SZSANOYMQDHKSS-HFZDXXHNSA-N	450.487	3.280	0	1	JGAF	
CCC(C)(C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)C2CC2)C1	9429561	MWEZCTBGQXSEKW-WMZOPIPTSA-N	461.628	3.080	0	3	JGAF	
CCOC(=O)CC[C@@]1(C(=O)OCC)C[C@@H](CC(=O)NCc2cccs2)C(=O)N2CCCC=C21	203469099	CHQGUDWRXDLCAD-MZNJEOGPSA-N	476.595	3.173	0	3	JGAF	
CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(Cl)cc2F)C1	769720	AUEOUFMTBHSBBJ-LXBDKUERSA-N	472.948	3.374	0	1	JGAF	
CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)N[C@H]4CCC[C@@H](C)[C@H]4C)C3)cc2C[C@@H]1C	9428823	MWPIJFMACZFPTL-JMGGBPHFSA-N	475.655	3.326	0	1	JGAF	
COc1cc(C[C@H](CO)[C@@H](COC(C)=O)Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	14616725	FEYMFMQVFVXOPI-WOJBJXKFSA-N	492.565	3.311	0	1	JGAF	biogenic
CN(Cc1cccc(I)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	28572184	QKCADTVKNQTCPX-IBGZPJMESA-N	484.288	3.181	0	1	JGAF	
O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccc(-c2ccccn2)c(O)c1	40980559	YAHWXTXIQYBMGR-PDGQHHTCSA-N	497.292	3.460	0	1	JGAF	
OCCOCCOCCOc1ccc(-c2nnc(-c3ccc(I)cc3)o2)cc1	45354143	QWTPOYHSCAASGS-UHFFFAOYSA-N	496.301	3.413	0	1	JGAF	
CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N(C)C3CCN(C)CC3)cc2c1=O	58582775	UQPIMRMVNZNEAO-UHFFFAOYSA-N	470.017	3.476	0	1	JGAF	
COC(=O)CSc1nnc(Cc2c(NC(C)=O)sc3c2CCCC3)n1NC(=O)c1ccccc1	72175079	OGHRYYCQKDUEQB-UHFFFAOYSA-N	499.618	3.417	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1	82197114	HTBCSBHPSLNULM-PHLRIVBVSA-N	450.579	3.421	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(C)=O)[C@@H](C)CO2	95687579	ZJIVHRAPWDFJSP-UZEJHQAJSA-N	497.592	3.300	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95687736	VARUUMNPJRNSED-MHPIHPPYSA-N	481.593	3.220	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]21	95893129	OPKRVFTXMKZUJR-NWSQWKLXSA-N	484.597	3.048	0	1	JGAF	
O=C(O)C(=O)Nc1ccc(C[C@@H](c2nc3ccccc3[nH]2)S(=O)(=O)Nc2ccc(F)cc2)cc1	96258585	CCIFJLHFDAMBTM-FQEVSTJZSA-N	482.493	3.451	0	1	JGAF	
CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(N(C)C)ccc3N2)c(O)c2ccccc21	102229701	DSEWXQNWSVUQBY-UHFFFAOYSA-N	454.552	3.380	0	1	JGAF	
Cn1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5ccccc5F)C4)cc23)ccc1=O	147785408	ZZPZFGUXHFMPDE-HXUWFJFHSA-N	459.525	3.462	0	1	JGAF	
CCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc21	169309852	CDCUYTDPBNNJDE-YTTGMZPUSA-N	482.583	3.167	0	1	JGAF	
Cc1c(Cl)cccc1S(=O)(=O)N1CCCC[C@@H]1C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2	169353902	QOTYKOONJNXZFD-GOPKOKKQSA-N	467.031	3.247	0	1	JGAF	
COC(=O)CNS(=O)(=O)c1cccc([C@H](C)Nc2cc(-c3cccc(OC)c3)nc(C)n2)c1	205844336	ARAWKANBCDIVFL-HNNXBMFYSA-N	470.551	3.085	0	1	JGAF	
CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(S(=O)(=O)O)cc4[nH]3)ccc2s1	587033596	KAXQFICUHPEMSF-UHFFFAOYSA-N	489.531	3.356	0	1	JGAF	
CCOC(=O)[C@@H](CCC(=O)O)CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C	653697726	ZONVUXYWWURUSO-AWEZNQCLSA-N	482.463	3.350	0	1	JGAF	
COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4cc(C)ccn4)nn3)ccc2O)c1	653715011	XLWVSVQKSFJWJN-UHFFFAOYSA-N	458.478	3.327	0	1	JGAF	
COC(=O)[C@@H]1C[C@]2(CCN1C(=O)c1ccccc1)c1cc(OC)c(OC)cc1C[C@@H](C)N2C	962638223	PDLFVWQPLACPPF-FQHLQPMKSA-N	452.551	3.253	0	1	JGAF	
CCN(CC)C(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@@H](CC(=O)NCCc2ccccn2)C1	61921522	VRTTVGCSGWESJS-JOCHJYFZSA-N	462.594	3.322	0	3	JGAF	
COC(CNC(=O)[C@H](Cc1ccccc1)NC1(C(=O)NC2CCCCC2)CCCCC1)OC	205714787	FXQVSJTZIZKQMC-QFIPXVFZSA-N	459.631	3.074	0	3	JGAF	
O=C(NC[C@H](O)CO)c1c(-c2ccc(F)cc2)noc1-c1cc(Br)ccc1F	773816	IXKZRYINSLBTPN-ZDUSSCGKSA-N	453.239	3.132	0	1	JGAF	
O=S(=O)(NCc1ccc2c(c1)OCO2)c1cc(Br)c(Br)s1	2926036	CTVZLXKLVXELKG-UHFFFAOYSA-N	455.149	3.480	0	1	JGAF	
O=C(NCCCN1CCOCC1)c1cccc(-n2c(=S)[nH]c3cc(Cl)ccc3c2=O)c1	3051887	HOCWQZTUXQABDQ-UHFFFAOYSA-N	458.971	3.154	0	1	JGAF	
CCN1CCC[C@@H]1CNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccs1	4760138	UNMWYILJYRYZNK-UJUVCNOISA-N	457.596	3.276	0	1	JGAF	
COc1ccc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1	26825887	VSZCPPJUXDZYLB-QPPBQGQZSA-N	456.564	3.379	0	1	JGAF	
CC(=O)Oc1ccc(C(=O)NC[C@H]2CN(c3ccc(C4CCS(=O)CC4)c(F)c3)C(=O)O2)cc1	27414988	LFAURCBFLXNCBB-JTAUPOEGSA-N	488.537	3.132	0	1	JGAF	
COc1ccc2c(c1)c(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1	28252713	ZKMNAPYWOHUOQI-IBGZPJMESA-N	486.908	3.277	0	1	JGAF	
CC(=O)O[C@@]12C=C(C)[C@@H]([C@@H](C)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)[C@@H]12	40914463	DWFZNIQAXOOQFI-MVYGLMRBSA-N	497.611	3.247	0	1	JGAF	
O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1	82196771	UQCYKSNTUOOTKB-ISJGIBHGSA-N	476.573	3.232	0	1	JGAF	
COc1cccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CC2CC2)O3)c1	95727386	QTELOAMSFJGCTO-YTZAWJCFSA-N	481.593	3.236	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)C2CC2)C[C@@H]1C	95796134	KLQOHWFIBXHHTM-AUSJPIAWSA-N	499.530	3.320	0	1	JGAF	
CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95847772	DGSOXKKLHVIDDH-ZBNTXBBCSA-N	492.661	3.231	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21	95891645	MOYHZEGGBPCTNO-DCPHZVHLSA-N	457.458	3.325	0	1	JGAF	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1Br)C1=C(O)c3ccccc3C1=N2	103890763	OZFWRQKFGGLWSV-OAHLLOKOSA-N	450.292	3.396	0	1	JGAF	
CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-n5ccnc5)cc4)c3)sc2C1	167950147	XODTUOFSQQUPEZ-UHFFFAOYSA-N	472.574	3.499	0	1	JGAF	
O=C(Nc1sccc1C(=O)N1CCOCC1)c1nc(C2CC2)ccc1Nc1cncnc1	169701724	HQBRJUAXXQYPGX-UHFFFAOYSA-N	450.524	3.279	0	1	JGAF	
CC(C)Oc1ccc(Nc2cc(=O)n(C[C@H](C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)nc1	204095458	KLDNEVAINXHNRD-HNNXBMFYSA-N	472.929	3.358	0	1	JGAF	
COc1cc2nc(N3CCC(CNC(=O)/C=C\c4ccccc4F)CC3)nc(N)c2cc1OC	206832473	YRISMSQDDWIJMX-FPLPWBNLSA-N	465.529	3.414	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2C3COCC2COC3)c(-c2cncnc2)c1	224379655	GAIYWJALRWAXOJ-UHFFFAOYSA-N	487.438	3.294	0	1	JGAF	
COc1ccccc1N1CCN(C[C@H]2COC3(CCN(C(=O)Nc4ccccc4)CC3)O2)CC1	299832241	FNKLENUNYYYGFY-QFIPXVFZSA-N	466.582	3.257	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O	299875449	CZGIHXSIXLCQQO-XDZVQPMWSA-N	494.632	3.276	0	1	JGAF	
COc1ncc(-c2cc3c(s2)C(=O)N([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)cn1	473082653	KFYQSHDYHQYMJL-JCQPUDPBSA-N	498.515	3.016	0	1	JGAF	
NC(=O)c1ccc(CNC(=O)Cn2c3c(c4cc(Br)ccc42)CC[C@@H](C(=O)O)C3)cc1	473137791	ZRHCHDUALHTTBP-OAHLLOKOSA-N	484.350	3.009	0	1	JGAF	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1	586937311	CMXKUSYFVFLNLU-ZETCQYMHSA-N	452.256	3.117	0	1	JGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccnc(Cl)c3[nH]2)c1	586944776	ZLKZTTALZLOEEJ-UHFFFAOYSA-N	468.366	3.223	0	1	JGAF	
O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3ncc(Br)c(Cl)c3[nH]2)cc1	586947022	RFMJKURHQMIWLQ-NSHDSACASA-N	471.764	3.498	0	1	JGAF	
COc1cc2c3c(c1)O[C@@H](c1c(I)c(OC)nc(OC)c1OC)[C@@H](C2)C3=O	587426283	ASUWNDQDMJOQRZ-MGPLVRAMSA-N	483.258	3.209	0	1	JGAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1OCC(=O)N1CCC(O)CC1	587582257	KVWABICSTWBHRO-IGKIAQTJSA-N	475.497	3.457	0	1	JGAF	
COC(=O)c1c(CC(=O)O)[nH]c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587790451	IHDMKPHYCQAEQH-YBYGRFCBSA-N	453.308	3.436	0	1	JGAF	
Cc1cccc(Cl)c1OCc1ccc([C@@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)o1	963225997	WWADFWNAHFDMOP-BBTUJRGHSA-N	466.925	3.391	0	1	JGAF	
CN(c1ccc(C(=O)NCCNC(=N)N)cc1)S(=O)(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1	1857538628	MLPXIGURCOYIRR-UHFFFAOYSA-N	487.670	3.320	0	1	JGAF	
Cc1nc2nc(S(=O)(=O)Nc3c(Br)ccc4cccnc34)nn2c2c1CCC2	1857590487	VAKYJWMSOVGNIZ-UHFFFAOYSA-N	459.329	3.033	0	1	JGAF	
CC(=O)CC/C=C(\C)[C@H](O)[C@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@@]3(C)O[C@@H](O)CC(=O)[C@]3(C)[C@H]21	1857755003	ZJKIOFVUKLNKSP-WPLLWEEISA-N	474.594	3.436	0	1	JGAF	
CO[C@@H]1C(=O)Nc2ccc(C=C[C@]3(C)CC[C@H](C(C)(C)O)O3)c(O)c2[C@]1(O)c1ccccc1	2356377539	CUQIZNHWRUCSHA-CMUPFOSCSA-N	453.535	3.317	0	1	JGAF	
CC(=O)O[C@@H]1CC(=O)O[C@H]2C[C@@H](CCC(Cl)=CCC=C1C)O[C@@H]2[C@@H](O)C=C(C)CC(=O)O	2356544403	OAWOFENLLWPBEQ-MRXSCTINSA-N	470.946	3.412	0	1	JGAF	
COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@H]4CNC(=O)COc3ccccc3)n(C)n2)cc1OC	2356825077	HBRLGUHLKWLDDW-RRPUWOKSSA-N	490.604	3.477	0	1	JGAF	
CC(C)C[C@@H]1Nc2ncnc(N3CCOCC3)c2N(Cc2ccc(Br)cc2)C1=O	36382441	KXMAEZAJIVEYAM-KRWDZBQOSA-N	460.376	3.449	0	3	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccccc1)CC31CN(C(=O)CC2CC2)C1	95868798	UJCAPYZHMPMUKH-JOCHJYFZSA-N	459.546	3.246	0	3	JGAF	
O=C(c1ccc(Cl)cc1Cl)N1CCC(c2nc3n(Cc4ccco4)[nH]nc-3c(=O)n2)CC1	104191950	MVSVFDHQTANBBU-UHFFFAOYSA-N	473.320	3.434	0	3	JGAF	
COc1ccc(N(C)S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)c(OC)c1	2457162	DGSQTDILIGRCPE-UHFFFAOYSA-N	469.357	3.200	0	1	JGAF	
COC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Br)ccc1Br	13829985	XVYLIEXWGZNCJO-CQSZACIVSA-N	477.174	3.274	0	1	JGAF	
CC(=O)Nc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1	22938838	LDTJNZDBCMEMGA-UHFFFAOYSA-N	471.609	3.500	0	1	JGAF	
COC(=O)c1c(C)cc2c(c(C)c1=O)O[C@@]1(C)CC[C@H]3C(C)(C)OC(=O)C[C@@H](O)[C@]3(C)[C@@H]1C2	35051087	WNUMYPZZQQLDBA-LDWMDBKYSA-N	458.551	3.263	0	1	JGAF	
Cc1nn(-c2ccc(S(C)(=O)=O)cc2)c2ncnc(OC3CCN(C(=O)OC(C)(C)C)CC3)c12	71318355	AHNQYAZOPGIERI-UHFFFAOYSA-N	487.582	3.306	0	1	JGAF	
O=C(O)Cn1nnc(-c2ccnc(-c3cn(Cc4cc(Cl)c(Cl)c(Cl)c4)nn3)c2)n1	73163818	ANDQBCBKLXPHQY-UHFFFAOYSA-N	465.688	3.087	0	1	JGAF	
O=C(NCCO)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1	82192646	UDGNFZXHLZSVDP-ZCYQVOJMSA-N	474.557	3.174	0	1	JGAF	
COC1=C(CO)C(=O)O/C1=C1/OC2=CCCN3[C@H]([C@@H](O)[C@@H]4C=CC[C@@H](C)C4)CCC[C@H]3[C@H]2[C@@H]1C	85532347	RWWCRJCTYATQKZ-DTGHVXDNSA-N	471.594	3.404	0	1	JGAF	biogenic,in-vitro
O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)c1cc(Cl)cc(Cl)c1	95675205	DOQFJJOYHUUDAI-MISYRCLQSA-N	487.405	3.000	0	1	JGAF	
O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCc1cccc(F)c1	95676326	ORVKPQZRJOTCIB-HSALFYBXSA-N	481.446	3.357	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@@H](C)N(C)C[C@H]1C	95688919	VNWCVAVKLIIMGX-IECBHUPTSA-N	489.638	3.232	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C	95689655	JABHCOSNXLYONB-KGVIQGDOSA-N	491.633	3.141	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2ccccc2)C[C@H]1C	95691122	YAGNFVDOBCIATK-NXMSCROESA-N	467.566	3.291	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)c2ccccn2)C[C@H]1C	95692417	ICZJHRYDJKYLQD-NXMSCROESA-N	494.592	3.077	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cncnc2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O	95711194	MXSDWDUFEFSQDV-YTZAWJCFSA-N	479.556	3.030	0	1	JGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(F)cc2)O1)NCc1ccccc1Cl	95886098	XAUNYBFVYROVKE-KOVSNXQUSA-N	476.976	3.295	0	1	JGAF	
O=S(=O)(N[C@@H]1CC[C@@H](CCn2cc(-c3ccccc3F)nn2)O[C@@H]1CO)c1ccc(Cl)cc1	95905351	PQKIHNOMMVECTF-SAWYMBPVSA-N	494.976	3.015	0	1	JGAF	
COc1ccc(/C=C/C(=O)N[C@@H]2C=C[C@H]3[C@H]4Cc5ccc(OC)c6c5[C@@]3(CCN4C)[C@H]2O6)cc1	96937684	JMZGAHIKVXMRSE-QXTCFCJWSA-N	458.558	3.347	0	1	JGAF	
Cn1cnc2cc(-c3ccc(N4CCC(N5CCCC5)CC4)cc3)nc(N[C@@H]3CCOC3)c2c1=O	115624229	KDHNYOVBOGKKNT-HXUWFJFHSA-N	474.609	3.261	0	1	JGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cccs3)CC2)C1	118799459	XYUPRVONXQPNQW-UHFFFAOYSA-N	472.578	3.112	0	1	JGAF	
CC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](C)c2cnc(OC)cn2)n2c1COCC2)c1ccccc1	146143061	URSPYWGARJUNJM-QFBILLFUSA-N	463.538	3.189	0	1	JGAF	
CCC[C@@]1(C(=O)OC)N[C@@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	169313563	PVKNRVDUDLZVDG-IQXSCUCBSA-N	494.544	3.068	0	1	JGAF	
COC(=O)[C@@H](Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12)c1ccccc1	169352020	CRXZLZPFZKAGOW-FQEVSTJZSA-N	494.454	3.168	0	1	JGAF	
O=c1nc(Nc2ccc(OC3CCCC3)cc2)n(Cc2ccc(Cl)cc2)c(=O)n1CCO	200523371	QCYBCGKXTXODTF-UHFFFAOYSA-N	456.930	3.164	0	1	JGAF	
O=C(OC1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1)c1ccccc1Cl	201997514	PJDFAHAZDQBIKT-HSZRJFAPSA-N	476.911	3.419	0	1	JGAF	
COc1cncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CCOCC4)C(N)=N3)s2)c1	207734765	NISZBHKBHMTMGU-SFHVURJKSA-N	455.989	3.022	0	1	JGAF	
CCCCC/C=C/C=C\C=C\[C@H](O)[C@H](C)[C@H](C/C=C/[C@H]1OC(=O)C=C[C@@H]1O)OS(=O)(=O)O	238755458	GGSVZPLREMJSBU-VVLOPEKCSA-N	470.584	3.209	0	1	JGAF	
COc1cccc(-n2nccn2)c1C(=O)N1C[C@H]2C[C@H](Oc3ccc(C(F)(F)F)cn3)[C@H]1C2	261186769	XSMDMCQWMREAHT-QBIMZIAESA-N	459.428	3.372	0	1	JGAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)CC1	586956329	GMLJIYAXBLBVBD-UHFFFAOYSA-N	453.351	3.390	0	1	JGAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1S(=O)(=O)N1CCOCC1	587609035	UJOPHZHMUHSTEH-QPPBQGQZSA-N	467.499	3.116	0	1	JGAF	
NC(=O)Cn1cc([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(-c2ccccc2)n1	963172078	KSSRZPIUEBRFRU-QRWLVFNGSA-N	478.858	3.396	0	1	JGAF	
O=C(NCCCCN1C(=O)[C@@H]2C[C@@H]3COC[C@]32c2ccc(Cl)cc21)N1Cc2ccncc2C1	1772586942	SISANVSVTAAEDU-DHTSOJEISA-N	466.969	3.491	0	1	JGAF	
CC/C=C/C/C=C/C/C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O	4556798	RWLDHKGRPLNPBN-ODXAXJKFSA-N	494.654	3.203	0	1	JGAF	
Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)N2CCN(c3ccccc3)CC2)c(C)o1	8597275	FAAVRSZKJJBSRO-UHFFFAOYSA-N	453.564	3.222	0	1	JGAF	
CCS(=O)(=O)C1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3OC)cc2)C(=O)O)CCCC1	13488137	HWTDZVDHOSKTML-FQEVSTJZSA-N	459.564	3.222	0	1	JGAF	
CCc1ccc(S(=O)(=O)N2[C@H]3CCC[C@@H]2C(=O)N2CCc4cc(OC)cc(OC)c4[C@@H]32)cc1	13681417	UIEYFILNLTYGIJ-YZUZCNPQSA-N	470.591	3.318	0	1	JGAF	
COc1cc2cc(CO)c(CO)c(-c3cc(OC)c(OC)c(C(=O)N(C)C)c3)c2cc1OC	13756809	HLSOZRYDNZEYOT-UHFFFAOYSA-N	455.507	3.228	0	1	JGAF	
Nc1nc(NC[C@@H]2CC[C@@H]3CN(Cc4ccc(F)cc4F)CCN3C2)cc2nc(-c3ccco3)nn12	22932263	PBCJOWCRGLEVGM-QFBILLFUSA-N	494.550	3.253	0	1	JGAF	
CC(=O)OCCN(CCCNC(=O)OCc1ccccc1)CCNC(=O)OCc1ccccc1	26385652	HNBJSZSXOYOBNI-UHFFFAOYSA-N	471.554	3.094	0	1	JGAF	
COc1cc(CN2C(=O)[C@@H]3CCCN3C(=O)[C@@H]2Cc2c[nH]c3ccccc23)cc(OC)c1OC	29337865	UDVGDPWZKBIBOG-SFTDATJTSA-N	463.534	3.138	0	1	JGAF	
CN1C[C@](C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccccc3)C(=O)C(=O)O)ccc21	40865656	TVTJPMOFUPMWSY-HHHXNRCGSA-N	488.544	3.255	0	1	JGAF	
Cc1ccc(C(=O)NCC(N)=O)cc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12	45389753	GLANOUVXCLNGEG-UHFFFAOYSA-N	453.474	3.349	0	1	JGAF	
Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CCC3(c4ccccc4)CN(C(=O)C(C)(C)C)C3)C[C@@H]2C1	45391144	KTCNURWWKFBZML-ZRZAMGCNSA-N	489.664	3.314	0	1	JGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2	82181185	BTKWLSMGJPEDNV-RBBKRZOGSA-N	457.615	3.316	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccncc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95687068	XFKLJGWRKGIZHI-IMWIBFENSA-N	468.598	3.436	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)CC1CC1)[C@H](C)CO2	95687856	SJRODTJZHRRMAR-YVHKJVDXSA-N	459.587	3.168	0	1	JGAF	
O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)n1cc2ccncc2c1	95920766	MQRGBJFQXJYKOD-UHFFFAOYSA-N	482.606	3.211	0	1	JGAF	in-vitro
COc1cc2nc(CCN(C)C)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC	96284513	RRQMTTVLMMRAEF-UHFFFAOYSA-N	451.571	3.086	0	1	JGAF	
CCn1c(=O)/c(=C2\Sc3ccccc3N2C)n(CC)/c1=C\c1sc2ccccc2[n+]1CC	100872291	CKPXGACEKLFZLF-WJTDDFOZSA-N	463.652	3.348	0	1	JGAF	
COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(C(F)(F)F)ccn4)[C@H]3C2)c(-n2nccn2)c1	116827103	VSHKXJBZUXATST-LIRRHRJNSA-N	458.444	3.041	0	1	JGAF	
CC1(COC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)CC1	118805248	SXYZYVHCKFJFGK-UHFFFAOYSA-N	474.569	3.147	0	1	JGAF	
C[C@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O)C1CCCCC1	166359725	AFPITHMSIWIQKS-DZFGPLHGSA-N	452.640	3.292	0	1	JGAF	
COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2CC(OC)OC	169331661	CNNOGXRSIJEFTP-DFGXFYAUSA-N	459.324	3.020	0	1	JGAF	
O=c1nc(Nc2ccc(OC(F)F)c(Cl)c2)n(Cc2ccc(Cl)cc2)c(=O)n1CCO	200526054	YCBOZBOYAOUFQO-UHFFFAOYSA-N	473.263	3.097	0	1	JGAF	
Cn1ncc2cc(-c3ccc(C4=N[C@]5(CCOC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)ccc21	223452489	MUYLYGDFLYUIJG-XBBWARJSSA-N	497.599	3.247	0	1	JGAF	
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]35CO[C@](C)(O)[C@H]3CC[C@]45O)C2)O[C@@H](C)[C@@H]1N	255281343	XPLAXRSHXHPUNS-FDPNTUDESA-N	493.685	3.341	0	1	JGAF	
Cc1nn(C)c(C)c1[C@]1(CN2CCOCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587336631	AGGZNYQBONXKES-RSXGOPAZSA-N	465.525	3.468	0	1	JGAF	
COC(=O)C1=NN(c2ccc(C(C)(C)C)cc2)C(=O)C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587436682	UDKAERCXPMACSR-WXTAPIANSA-N	462.502	3.445	0	1	JGAF	
CCN1N=C(C(=O)O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc3c(cc21)OCO3	587587217	LQOGWOCVTNDQGJ-NBGIEHNGSA-N	474.425	3.259	0	1	JGAF	
CS(=O)(=O)c1cc2c(nc1O)CCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587606650	IOSFNORSOJJTCH-AUSIDOKSSA-N	453.472	3.090	0	1	JGAF	
COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cccc(S(N)(=O)=O)c2[nH]1	587788248	SQSUUNUVLNRWAW-UHFFFAOYSA-N	499.501	3.184	0	1	JGAF	
COc1cccc2c3c(cnc12)CCN[C@]3(C)c1ccc2c(c1)OCCOCCOCCOCCO2	963051470	DOVSNSFIMRDXAX-MUUNZHRXSA-N	494.588	3.474	0	1	JGAF	
CCOC(=O)c1nn(C)c2c1CCC[C@@]21N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963187913	UAVJZNRUKOPTFV-YWZLYKJASA-N	471.863	3.448	0	1	JGAF	
COc1ncc(-c2cccc(Cl)c2-c2cc3cnc(=N)[nH]c3nc2N2C[C@H]3[C@H](N)[C@H]3C2)cc1F	1857568795	FNLUSGXVZGXSSY-IGOJGBNBSA-N	477.931	3.361	0	1	JGAF	
CC1=CC(=O)OC1=C[C@H](O)[C@](C)(O)CC[C@H]1[C@@]2(C)CCC[C@@](C)(C(=O)O)[C@H]2CC[C@@]1(C)O	2356670056	YHWTVTZOKPMZJZ-QHDOCPFGSA-N	450.572	3.324	0	1	JGAF	
CC[C@@H](c1nnnn1CCOC)N(Cc1cc2cc(C)c(C)cc2nc1O)C[C@H]1CCCO1	253981688	LTAQJCFSTFWMEI-IRLDBZIGSA-N	454.575	3.322	0	3	JGAF	
CC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccco4)CC3)c(F)c2)C(=O)O1	3818207	CCDJQVPDXIWXDR-XZXOBPBMSA-N	472.542	3.043	0	1	JGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N[C@@H](CC(=O)O)c1cccc(Br)c1)C(=O)C2	9510194	OCTVJPVMQRBIAV-FRIZHTMISA-N	458.374	3.280	0	1	JGAF	
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1CO	13589014	NSHHMWCQJXIHES-UHFFFAOYSA-N	476.274	3.460	0	1	JGAF	
Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@H](N)CC(C)C)CC2)cc1	15970811	JEZFEJMWMMMILG-RPBOFIJWSA-N	478.637	3.273	0	1	JGAF	biogenic
CCO/C(O)=C1\C(COCCN2CCN(C)CC2)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	29416929	BVJBLUDMXUWPAH-SCXRQHMSSA-N	492.016	3.395	0	1	JGAF	
CCC(=O)N(C)[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O	36221562	SARWMCGFDDRURK-SXCGSZHKSA-N	459.539	3.305	0	1	JGAF	
O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cnc2ccccc2c1	40428768	JPHBARUGZJTJNG-ZHRQHTTBSA-N	497.595	3.303	0	1	JGAF	
CCCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]23[C@H](O)O[C@@H]4OC(=O)[C@H](CC[C@@H]2[C@@]2(C)CCCC(C)(C)[C@H]12)[C@@H]43	42875269	KCKYJGIIASZZST-GHSATCOESA-N	478.582	3.337	0	1	JGAF	
CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CCC(N(C)C)CC3)cc2c1=O	58584036	BMXNKFLJEJXKQP-UHFFFAOYSA-N	470.017	3.476	0	1	JGAF	
O=C(CN(c1nc(Cl)nc2c1ncn2[C@@H]1CCCCO1)C1CC1)NCC(=O)OCc1ccccc1	64539772	FEYXQGIMOMYUJN-IBGZPJMESA-N	498.971	3.007	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2F)N(C(=O)CN(C)C(=O)c2ccccc2)C1	82198694	RJBGOGWJIPLIEL-GGAORHGYSA-N	469.557	3.000	0	1	JGAF	
CCCC(=O)N1CC2(CCN(C(=O)C3CC3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	95666386	INNHGWCIQXTIOE-NRFANRHFSA-N	453.583	3.133	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccncc1)C[C@H](C)[C@H](OC)CN(C)C2=O	95687169	YWXSVTHBRJTWKV-XLNZFTOWSA-N	496.608	3.467	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)c2ccncc2)C[C@@H]1C	95687349	MJKCBSZHQQBSAS-HOOSLVGPSA-N	494.592	3.077	0	1	JGAF	
CN1CCN(c2cccc(Cc3nc4c(NCc5ccccc5S(C)(=O)=O)cccn4n3)c2)CC1	96169662	ZOANGMZPKRFEFW-UHFFFAOYSA-N	490.633	3.088	0	1	JGAF	
Cc1c(C(=O)NCc2ccc(Br)cc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-]	102227805	RDAHNHHWQGEEMC-UHFFFAOYSA-N	457.111	3.414	0	1	JGAF	
COn1c(NCc2ccc(Cl)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2	113831856	CADAXEOYIBAPKS-UHFFFAOYSA-N	459.333	3.419	0	1	JGAF	
COc1ccc(COc2nc(N3C[C@@H]4C[C@H]4C3)ncc2C(=O)NCc2cnc(C)cn2)cc1Cl	144835118	AMBRYILSQYFVJA-IRXDYDNUSA-N	480.956	3.202	0	1	JGAF	
C[C@@H]1C=C[C@@H](C)N1C(=O)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)s1	144900511	FJPIGGDHYIHMFX-UMOJFFKJSA-N	489.561	3.001	0	1	JGAF	
CC(=O)O[C@@H]1C[C@@]2(O)[C@@H]3CC[C@@H]4C[C@@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1	169358787	ZEEYZPOVXZIYAU-ZJWUJWMASA-N	460.567	3.327	0	1	JGAF	
C[C@]12CC[C@H](C[C@H](N3C(=O)[C@H](N[C@@H](CO)C(=O)O)Nc4ccccc43)C1)N2C1CCCCCCC1	169685509	OISHVNQWAMEVNR-RYCUZSDNSA-N	484.641	3.305	0	1	JGAF	
Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)(C)C)[C@@H]3c3ccccc3OCCO)cc2)no1	169695011	MGJSEZZFSOTNSR-SFTDATJTSA-N	477.517	3.305	0	1	JGAF	
Cc1nn(C)cc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1	169701523	OALGIVXCUSEONF-HXUWFJFHSA-N	454.893	3.465	0	1	JGAF	
CCN(c1cccc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)c1C)C1CCOCC1	217051288	XLMGMQCMIVCIKX-DEOSSOPVSA-N	451.611	3.149	0	1	JGAF	
CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC(COCC3CC3)CC2)CC1	261125624	KDDDYNJGVBEXSC-MEMLXQNLSA-N	475.659	3.421	0	1	JGAF	
COC12CC3C[C@@H](C1)C(Oc1cc(F)c(C(=O)NS(=O)(=O)N4CCC4)cc1C1CC1)[C@@H](C3)C2	261128520	KQYMAEHHLDYUIG-BEZTUEEJSA-N	478.586	3.356	0	1	JGAF	
O=c1ccc2ncc(F)cc2n1CCN1CCC(NC(=S)NCc2ccc(Cl)cc2)CC1	299828370	UVVDAALRDGJVFW-UHFFFAOYSA-N	474.005	3.318	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC	299882346	PNEMPZOADKXBQF-IZSMGAQTSA-N	484.593	3.027	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@@H](C)CC)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	299883400	RHFVXLYHUILOIK-LNKGRISISA-N	485.021	3.280	0	1	JGAF	
C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc(F)cnc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1	587177074	NTLCVHVUCTVBDL-PHIMTYICSA-N	483.498	3.461	0	1	JGAF	
O=C(O)c1nn(Cc2nc3cc(F)cc(Br)c3[nH]2)cc1I	587186148	SISORKPZNOALRJ-UHFFFAOYSA-N	465.020	3.012	0	1	JGAF	
CCOC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587582709	NPQMOFOHXZBKKY-QNXIHNPRSA-N	473.481	3.314	0	1	JGAF	
CC(C)(C)OC(=O)N1C[C@@H]2CC3(C[C@H](C1)N2)Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1	587596707	RDWAGBGGKOTAEI-NWOVYYGNSA-N	452.507	3.464	0	1	JGAF	
Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(F)cc4)[C@@H]3C2)nnc1-c1ccn(C)c(=O)c1	653725061	XRJAGLUSGLFLQK-GHTZIAJQSA-N	468.602	3.013	0	1	JGAF	
O=C(O)CCC[C@@]1(C2CCCC2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963663294	ACJFJXDWWSFPDZ-QONNDPFASA-N	494.588	3.359	0	1	JGAF	
Cc1noc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCCC[C@@H]3c2ccc(F)c(F)c2F)n1	1911585773	QGDYFWSKNIXGOV-FKEXNYPISA-N	473.503	3.451	0	1	JGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]35CO[C@](C)(O)[C@@H]3CC[C@@]45O)C2)O[C@H](C)[C@@H]1N	2356481655	XPLAXRSHXHPUNS-IFGPXWLTSA-N	493.685	3.341	0	1	JGAF	
COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(c32)O[C@H](c2cc(O)c(OC)c(O)c2)[C@@H](O)C4)ccc1O	2356594738	GWDMTADRTCKKKV-SLXPHNIWSA-N	496.468	3.004	0	1	JGAF	
C[C@@H](C=C[C@H](C)CCO)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356680981	AKZQHZDCJDFVJI-HICGUFKDSA-N	450.660	3.129	0	1	JGAF	
COc1cc2cc(CN(Cc3nnnn3Cc3ccccc3)C[C@H]3CCCO3)c(O)nc2cc1OC	8582638	BRDNWJXIOXURMH-OAQYLSRUSA-N	490.564	3.174	0	3	JGAF	
CS(=O)(=O)N[C@@H]1C[C@@H]2O[C@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(/C=C/c2ccccc2)cc1	95868936	FFZFTVQJOAUCIN-JJLMIWCHSA-N	471.619	3.405	0	3	JGAF	
COc1ccc([C@H]2C[C@H](C(F)(F)F)N3NC(C(=O)N(C)Cc4cn(C)nc4C)=C(Cl)C3=N2)cc1	104007457	PDVBZVSPRRXPET-IAGOWNOFSA-N	496.921	3.441	0	3	JGAF	
COC(=O)[C@@]12C[C@@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2	199246445	ZPKGHGRHTFDXKD-XHCCPWGMSA-N	499.608	3.010	0	3	JGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2cc(Br)ccc2F)C1	767097	LHCSHQLIWAGRCC-LKUPVBHCSA-N	474.330	3.417	0	1	JGAF	
O=C1CCCN1CCCN[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	2489574	MDFOBCZBGQIFPM-QHCPKHFHSA-N	469.626	3.412	0	1	JGAF	
CCOc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1	8599550	CNZCZUNVFMMYQC-UHFFFAOYSA-N	473.551	3.053	0	1	JGAF	
CCC[C@H](NC(=O)[C@@H](NC)C(C)(C)c1ccccc1)C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C	13583064	VRKLTEYPEREWJG-LTLWPOLISA-N	459.631	3.351	0	1	JGAF	
CCCC[C@H](NC(=O)c1ccc(C(=N)N)cc1F)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1	13779890	QULYZHFZLOZQQS-IBGZPJMESA-N	462.566	3.138	0	1	JGAF	
COC(=O)[C@H](O)[C@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(=O)c5ccccc5)[C@@H]4CC1)[C@@H]32	14953032	MDYKRNJEDRLAPC-OTVAUNOGSA-N	476.573	3.144	0	1	JGAF	biogenic
CC(C)CCNC(=O)[C@H](C)NC(=O)CC[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C	26569228	AJTNIRXYGVGRCG-AWRGLXIESA-N	482.710	3.151	0	1	JGAF	
Nc1nc(NCc2ccc(Oc3ccccc3)cc2)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1	45258661	QNRBFZILXIYTTI-NRFANRHFSA-N	456.506	3.480	0	1	JGAF	
Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)CC2)ccn1	68200738	STNAHDQLZLCSLS-UHFFFAOYSA-N	451.590	3.017	0	1	JGAF	
COc1cc2nc(N3CCN(c4ncccn4)CC3)nc(NCc3ccccc3)c2cc1OC	82125641	CETKWTBZNKJDMN-UHFFFAOYSA-N	457.538	3.376	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)CNC(=O)OCc2ccccc2)C1	82200308	OUNATQRIDWDLER-RPWUZVMVSA-N	499.583	3.197	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@@H](C)NC[C@H]1C	95687224	RROITBJRLVSWHO-ARGWCVDVSA-N	459.547	3.029	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)c2ccccn2)C[C@H]1C	95796382	ICZJHRYDJKYLQD-QZTZHPFYSA-N	494.592	3.077	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@H]1CN(C)C(=O)Nc1ccccc1	95819309	KHSSZEOFSRTVDG-SVMVAKDDSA-N	454.571	3.137	0	1	JGAF	
O=P(O)(O)C(Nc1ncnc2sc(-c3ccc(C(F)(F)F)cc3)cc12)P(=O)(O)O	103276784	FEDNYBHZZJXBDK-UHFFFAOYSA-N	469.274	3.428	0	1	JGAF	
CCOC(=O)Nc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1	113090577	YYBOILLFRIXRJP-HXUWFJFHSA-N	453.474	3.128	0	1	JGAF	
Cc1cc(Br)cnc1C(=O)Nc1ccc(F)c([C@]2(C(F)F)COCC(N)=N2)c1	113657548	NSHIOKOUABVPPT-SFHVURJKSA-N	457.250	3.392	0	1	JGAF	
CNCc1cc(C(N)=O)c2ncnc(NCc3cccc(NC(=O)c4ccc(OC)cc4)c3)c2c1	114345737	TZUHZWJNQHKCDF-UHFFFAOYSA-N	470.533	3.321	0	1	JGAF	
CS(=O)(=O)CC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(O)c1)C2)Cc1c(F)cccc1F	117299580	TWLFOSQKXNZYQG-ACDBMABISA-N	492.588	3.454	0	1	JGAF	
Nc1ncnc(N2CCN([C@@H](CN3CCC3)c3ccc(C(F)(F)F)c(F)c3)CC2)c1-c1cn[nH]c1	219317298	CGFBMTJBBPMPGY-IBGZPJMESA-N	490.509	3.176	0	1	JGAF	
CN1CCN(c2ccc(-c3cccc(OC[C@@H](O)CN4CCc5ccccc5C4)c3)cn2)CC1	219725135	CWTUSQUQKHEUAH-SANMLTNESA-N	458.606	3.298	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	299882877	QLESPUKGSJRUHT-XJQGFIDNSA-N	498.536	3.005	0	1	JGAF	
CCOc1cc2oc(=O)c(-c3nc4c(S(N)(=O)=O)cccc4[nH]3)cc2cc1Br	587001433	ZOUVCWAQDHZQIK-UHFFFAOYSA-N	464.297	3.145	0	1	JGAF	
Cc1cccn2c(=O)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(N3CCN(C)CC3)nc12	587591444	VPEONQNGSBWZNT-PXDATVDWSA-N	498.539	3.163	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2[nH]c(C)c(C(=O)OC)c2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587592926	ZKGWQDVQFYHIKX-FQRUVTKNSA-N	493.468	3.113	0	1	JGAF	
CS(=O)(=O)c1cc(N2CCOCC2)ccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587609739	VYMATKPTURJOSV-RDGATRHJSA-N	481.526	3.335	0	1	JGAF	
CCN(CC)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2nc[nH]c3ncnc2-3)c1F	653844316	QKCAIQUAPOMAIJ-UHFFFAOYSA-N	474.497	3.387	0	1	JGAF	
COc1cc(C2=NN(c3ccccc3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc(OC)c1OC	1857766947	BNTSRTHHGINLNU-JTHBVZDNSA-N	457.486	3.495	0	1	JGAF	
CCNC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@@H]2C1=O	28524055	MKQQJFVJQUXECB-WJQGCKTOSA-N	461.511	3.183	0	1	JGAF	
O=C(COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1)N1Cc2ccccc2C1	29469365	ZMNOEULDIBOSPZ-QHCPKHFHSA-N	462.546	3.016	0	1	JGAF	
CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3C3=CC(=O)O[C@@H]3O)[C@]12C	31502051	UFRCPJTWTQCCQS-GDKJRGGXSA-N	484.589	3.251	0	1	JGAF	
CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(S(N)(=O)=O)cc6)ccc45)nc23)CC1	40420226	ZNVPPIGJBRRFCD-UHFFFAOYSA-N	487.589	3.172	0	1	JGAF	
CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C(=O)O)cc1)n2CCC(N)=O	40937015	RLWAEHTVFVCKOL-UHFFFAOYSA-N	491.548	3.405	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1	82211924	WBKNURLJFLUDJJ-AZOUXBGGSA-N	488.625	3.304	0	1	JGAF	
Cc1cnc(N[C@H]2CCC[C@@H]2O)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1	89469396	YHAHBTVACXRYBC-SXLOBPIMSA-N	455.946	3.222	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCN(C)C)OCc2ccccc2-c2ccccc2C1=O	95678801	IEBNCDQMHLDDBS-YZIHRLCOSA-N	481.637	3.122	0	1	JGAF	
CCCN(C)C[C@H]1Oc2ncc(-c3cccc(C(=O)N(C)C)c3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95714813	RQQVQMOOESMTFD-AXHZCLLHSA-N	482.625	3.012	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@@H]1CN(C)C(=O)C1CC1	95730965	SBQRHQGOZJVRTE-YGKZAACZSA-N	490.597	3.130	0	1	JGAF	
C[C@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1)c1ccccc1	95885644	ZKOFYXRBCVEMOR-UYVZPMHFSA-N	467.566	3.095	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@@H]1CO2	95889037	YRVQYQNJCKOUJE-QTGUNEKASA-N	485.968	3.386	0	1	JGAF	
COC(=O)c1sc(Br)cc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@@H]1C	103298629	FVGBJQMFIXAZOP-ZETCQYMHSA-N	479.761	3.487	0	1	JGAF	
CCC1(CC)c2[nH]nc(NC(=O)c3ccccn3)c2CN1C(=O)N1C[C@@H]2CCCN2C[C@@H]1C	114181385	VIOXKSHMEUEVGK-IRXDYDNUSA-N	451.575	3.176	0	1	JGAF	
O=C(O)C1(N2CCC(n3c(=O)c(N4C[C@@H]5CNC[C@@H]5C4)nc4ccccc43)CC2)CCCCCCC1	114765928	WTRFMBLDEAVIBV-OYRHEFFESA-N	493.652	3.257	0	1	JGAF	
OC[C@H](O)CN1CCC(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1	220366119	WVLLENYLWVUYQK-HXUWFJFHSA-N	477.540	3.271	0	1	JGAF	
O=C1C(=O)N(C[C@@H](CO)NCCCCNc2ccnc3cc(Cl)ccc23)c2ccccc21	299833510	PFWUTXNOBLMKCW-KRWDZBQOSA-N	452.942	3.260	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](C)CO	299877084	GSOQKMSRPXRRJH-CTUHWIOQSA-N	482.621	3.219	0	1	JGAF	
CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2cccc([N+](=O)[O-])c2)C1	299886996	YDRPNCSCYLWBEL-YQVWRLOYSA-N	480.569	3.404	0	1	JGAF	
O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3nc(Br)c[nH]c-3n2)cc1	586944769	VPKXIKMPNLIGGW-UHFFFAOYSA-N	464.370	3.317	0	1	JGAF	
O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3nc(Cl)nc(C(F)(F)F)c3[nH]2)cc1	586946792	PUASDSUTOMKSKY-JTQLQIEISA-N	461.853	3.149	0	1	JGAF	
O=S(=O)([C@H]1CCOC1)N(Cc1ccco1)C[C@H](O)Cn1c2ccccc2c2ccccc21	653774626	YMACIXCRDONPNU-ICSRJNTNSA-N	454.548	3.369	0	1	JGAF	
C[C@@]1(c2cc(C(F)(F)F)ccc2Br)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963211265	BMTYNNDRFWHDEQ-YZVOILCLSA-N	483.288	3.212	0	1	JGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@]2(CCCc3ccccc3C2)N1	963701619	HTZAYWQIXGBMAS-QXTIUPHPSA-N	470.569	3.493	0	1	JGAF	
C[C@]1(c2ccc(F)s2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963705358	SDSMACXRXRJOJM-AXHZCLLHSA-N	454.523	3.264	0	1	JGAF	
CC(=O)O[C@H]1CC=C(C)C[C@H]2O[C@@H]([C@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3C(C)(C)OC(C)=O)[C@@]1(C)O	2356406901	KQQHVEXNRNICRI-UYUJOZOHSA-N	478.582	3.259	0	1	JGAF	
CC(=O)OCC1=CCC=C(Cl)CC[C@H]2C[C@@H](OC(=O)CC1)[C@@H]([C@@H](O)C=C(C)CC(=O)O)O2	2356575890	GJJSIFLXJIZTHA-XFGYDDDFSA-N	470.946	3.414	0	1	JGAF	
COc1cc(C[C@H](CO)C(=O)C[C@@H](O)[C@@H](Cc2cc[nH]c2)Cc2ccc(O)c(OC)c2)ccc1O	2356623110	BJYIPNSYFGVQPI-PQNGQFLHSA-N	483.561	3.016	0	1	JGAF	
C[C@H](CO)CC=C[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356635281	VETOFLYTLILVJD-CURSIRRTSA-N	450.660	3.274	0	1	JGAF	
CCC(C)=CC(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@@]1(O)[C@@H](O)[C@@]1(C)CC[C@@H](O1)C(C)(C)C=C[C@@H](C)C2=O	2356635383	YMEAIOHYSIGDJY-RLFWFEFZSA-N	464.599	3.468	0	1	JGAF	
Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1ccccc1Cl	61930379	PPXIXWCMYMPZQM-GOSISDBHSA-N	475.876	3.172	0	3	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCOCCO	4152536	XZTJRHFDSYQEFG-PZJWPPBQSA-N	450.894	3.095	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)N[C@@H](CO)CC(C)C)c1	4380665	DMDDVYWOMGXEOE-SFLYRZDNSA-N	484.593	3.027	0	1	JGAF	
CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NCCc4ccccn4)n[nH]c2-3)C(=O)O1	11524578	IKKHHZKVFLLTPZ-FQEVSTJZSA-N	460.538	3.076	0	1	JGAF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccnc5F)C[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO	27625302	FVNYHVCYUWRLOS-VJOVPSEXSA-N	495.595	3.098	0	1	JGAF	
NC(=O)N1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1	27993466	GKZBFLPYHBVNAH-VWLOTQADSA-N	482.028	3.248	0	1	JGAF	
N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CC=CCC2)cc1	28109756	IUAZNKISBNSXNX-HXUWFJFHSA-N	458.628	3.275	0	1	JGAF	
COc1ccc2c(c1N)C(=O)O[C@@H]2[C@H]1c2c(c(Br)c3c(c2OC)OCO3)CCN1C	28637133	PXXHDGHPLOHFPA-SJORKVTESA-N	477.311	3.218	0	1	JGAF	
COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)s2)cc1	34801794	BDLOAWYPUGHWAJ-QGZVFWFLSA-N	476.532	3.082	0	1	JGAF	
COc1cc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(N)n2)cc(OC)c1	40380197	YRPMMUGPBOWSTL-UHFFFAOYSA-N	476.533	3.415	0	1	JGAF	
NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(NC(=O)c4ccco4)cc2CC3)cc1	49048269	HHQWNNJDQBZUHS-UHFFFAOYSA-N	461.503	3.479	0	1	JGAF	
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CC[C@@H]2CN(c2ncc4ccc(F)cc4n2)C3)c1	53314075	HOYBQVJXWRSLLT-FXAWDEMLSA-N	457.513	3.399	0	1	JGAF	
CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cccc2C1=O	82166972	WSPXUOPXXXAHOX-MNQSQUENSA-N	484.641	3.123	0	1	JGAF	
CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C(C)C	82236502	MHPFZJYGZATDQR-RPBOFIJWSA-N	494.636	3.122	0	1	JGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)COc2ccc3c(ccn3C)c2)cc1OC	84596204	ODFSFODNQQFXCO-LJQANCHMSA-N	476.595	3.282	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)COC(=O)CN)cc3)cccc12	84759446	JGBNAEIGTWFNMF-UHFFFAOYSA-N	498.605	3.173	0	1	JGAF	in-man
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1cncnc1)[C@H](C)CO2	95688738	LZTQTXILMDYHIK-GLDPYIMESA-N	498.628	3.014	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCc2cn(nn2)CCCC1=O	95857456	ATJIIPBEGAKQFE-JLHGSKIFSA-N	498.455	3.241	0	1	JGAF	
COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)C4CC4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95859312	UMADZZSLFLIMQW-UYXZNNOOSA-N	495.620	3.396	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4F)cc3C(=O)N2C)O1	95888198	NTWYNCZCGIYGQZ-SAWYMBPVSA-N	484.528	3.377	0	1	JGAF	
CC(=O)OCc1cc(C(=O)Nc2c(C)cccc2C(=O)NC2CC2)n(-c2ncccc2Cl)n1	103206026	MKNOGUBQPBYTKZ-UHFFFAOYSA-N	467.913	3.437	0	1	JGAF	
CS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)c1	103241054	GCNBJSNHYPKHIT-LEWJYISDSA-N	456.545	3.060	0	1	JGAF	
NC(=O)c1nn(-c2ccc(N)nc2)c2c1CCc1ccc(NC(=O)c3ccncc3Cl)cc1-2	149697456	PSIPBCKYITUGSQ-UHFFFAOYSA-N	459.897	3.015	0	1	JGAF	
CCN(CC)CCCCNC(=O)[C@H]1[C@H](C(=O)NCc2nc(C(C)=O)cs2)[C@@H]2C=C[C@H]1C21CC1	168450627	GMWKYAXBAJVFQT-GMQQQROESA-N	472.655	3.029	0	1	JGAF	
COc1cc(C(C)C)c(Oc2cnc(NC(=O)C(C)(C)O)nc2N)cc1I	202440987	OCUOMGMPGNDSOM-UHFFFAOYSA-N	486.310	3.297	0	1	JGAF	
CN(C)CCCOc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ccccc3O2)nc1=O	219796023	ORQJHONDFZHKIC-HXUWFJFHSA-N	463.534	3.016	0	1	JGAF	
CC1=CC(=O)OC[C@]23CC[C@]4(C)C[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)C=CC=CC(=O)OCC1)[C@@]3(C)[C@]21CO1	299811534	DHLOTDVOMHTPPN-SZTDCHBBSA-N	498.572	3.200	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](O)c1ccccc1	299877706	HTBCSBHPSLNULM-KAXSMNSRSA-N	450.579	3.421	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)CO)N(C(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)C1	299884005	SJCVANHYVBIFNT-MCJPXMOYSA-N	456.583	3.235	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)c(OC)c1	299885540	VPXOYUDVXNVXEB-UPPNCUKMSA-N	467.566	3.281	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C	299886295	WYKANLZKZDJSEW-TWJOJJKGSA-N	496.648	3.380	0	1	JGAF	
CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)cc1	587041564	XVKCYMYOVDUVGV-KRWDZBQOSA-N	460.581	3.100	0	1	JGAF	
COc1cc2c3c(c1)O[C@H](c1cc(Br)c(OCC(=O)N(C)C)c(OC)c1)[C@@H](C2)C3=O	587413266	MDHQOBDXPXXZNC-LHSJRXKWSA-N	476.323	3.422	0	1	JGAF	
COc1cc2c3c(c1)O[C@@H](c1c(C)nn([C@@H]4CCS(=O)(=O)C4)c1N1CCCCC1)[C@@H](C2)C3=O	587453575	TYWBYZIQDXWASQ-WLENULPWSA-N	471.579	3.039	0	1	JGAF	
CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3ccc(NCCCCCN)nc3)cc12	653912095	BGTLVURPDILZRC-UHFFFAOYSA-N	486.686	3.392	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2cn(C)c3ccccc23)c2cc(OC)c(OC)cc2C[C@H](C)N1C	962558044	AINUTRKCKQWBRD-YHAMSUFESA-N	450.535	3.448	0	1	JGAF	
COc1cc2c(cc1OC)[C@](C)(c1cc(C(=O)O)c(O)nc1C)N(C(=O)c1ccccc1N)CC2	963137276	HNCMSCGTSVLPOO-SANMLTNESA-N	477.517	3.355	0	1	JGAF	
CC1(C)C[C@@H]([C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)CCO1	963700995	HGQXGTZKDCPVKA-QGQQZZQASA-N	452.551	3.046	0	1	JGAF	
CN(C)CCCNC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1	3619919	KEJZKINWLDXIKJ-FQEVSTJZSA-N	481.778	3.368	0	3	JGAF	
CCc1nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn2c1N(C)Cc1nccs1	61907439	FPTNMRHUSWQUPJ-UHFFFAOYSA-N	478.578	3.181	0	3	JGAF	
Cn1cccc1CN1CCC[C@]2(N[C@H](c3ccccc3)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O	61921248	BLPAYLAQCYUWSR-DOUCHOMGSA-N	482.584	3.032	0	3	JGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O)C(=O)O	2138277	LWGYAZPEGOXNGS-BTOUWCFDSA-N	482.581	3.234	0	1	JGAF	biogenic
CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)Nc3cccc(C(=O)O)c3C)cc2C[C@@H]1C	9677111	HKZOPEBIXYYUFC-AWEZNQCLSA-N	458.536	3.183	0	1	JGAF	
CC(C)C[C@H](C[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O	13651502	HGEVDUZPUUOAEB-MOPGFXCFSA-N	470.503	3.419	0	1	JGAF	
CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCCN(C)C)CC(=O)N12	15954811	PKTZLQGDXQMACI-GJZUVCINSA-N	460.578	3.203	0	1	JGAF	biogenic
CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN(C)c3ccccc3)C2)cc1	20463521	MQIBPCLWDOVFSN-PMACEKPBSA-N	473.595	3.273	0	1	JGAF	biogenic
COCc1[nH]c(-c2ccc(OC[C@H](O)CNCCc3ccc(OC)c(OC)c3)cc2)nc1C	26018616	MUOQAUZJXIUBNA-HXUWFJFHSA-N	455.555	3.121	0	1	JGAF	
CC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1	26577632	AQFMFQFNOFXYSI-IBGZPJMESA-N	470.522	3.194	0	1	JGAF	
CCO/C(O)=C1\C(COCCNC(C)(C)C(N)=O)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	27655991	SVBRWGYRLTVVPJ-ABDBUPHLSA-N	493.988	3.001	0	1	JGAF	
CCCO[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)OCC(Cl)(Cl)Cl	28225117	CPCUFRDNXBFDSB-OASJVKQSSA-N	477.665	3.237	0	1	JGAF	
N=C(N)NCCC[C@@H](NC(=O)c1cc2ccccc2o1)C(=O)NCc1ccc(C(F)(F)F)cc1	38149852	LQTCSCNXEYUNQI-QGZVFWFLSA-N	475.471	3.130	0	1	JGAF	
CCCOc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCNCC2)C(=O)N3)cccc1OC	45245428	UMFVRUNCRUOHJN-CMDGGOBGSA-N	478.593	3.415	0	1	JGAF	
COc1ccc(-c2nc3[nH]cc(Br)c(N4CCN(Cc5nccn5C)CC4)c-3n2)cc1	49115983	CLFPAGLHVAKYPT-UHFFFAOYSA-N	482.386	3.403	0	1	JGAF	
CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)N1CCCCC1	82084241	NNIQBGFZNSUZDP-GOSISDBHSA-N	481.043	3.401	0	1	JGAF	
OC[C@H]1C[C@@H](Nc2nc(NCC(F)(F)F)nc(C3CC3)c2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O	84634972	CBFKOOIMOSPWBV-IBKQYLNMSA-N	495.527	3.119	0	1	JGAF	
NCCC[C@H](N[C@H](CNC(=O)Nc1ccccc1)Cc1ccccc1)C(=O)NCc1ccccc1	95564706	FUCGIUKNBZSXBD-UIOOFZCWSA-N	473.621	3.433	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)C(=O)C1CCC1	95732421	BTFHKXNDUYKHCV-MFEFFIJZSA-N	469.557	3.366	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccccc3)ccc2O[C@H]1CN(C)C	95832758	VPMPLFBICILMPX-PNCHPQGNSA-N	454.571	3.041	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O	95859999	KNWHWZZZBMJLEL-BVFVYWQFSA-N	479.621	3.430	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)N(C)C[C@H](C)[C@@H](OC)CN(C)C3=O)c1	95865122	VOXXDJJXVVGJRQ-XFAGBWLFSA-N	469.582	3.383	0	1	JGAF	
O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1Cc1nccs1)N1CCCCC1	95880130	HXWSUHWPLTYJTN-MHOPESGUSA-N	494.661	3.439	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N3CCCCC3)O[C@H]1CO2	95892632	YTFXFDJNYFPGTN-CBQOVEMMSA-N	457.571	3.208	0	1	JGAF	
CC1CN([C@@H]2Cc3cc(F)c(OCCNS(=O)(=O)c4cn(C)cn4)cc3[C@@H]2Cc2ccccc2)C1	114202815	GGOFPOBAPMHJSK-LADGPHEKSA-N	498.624	3.119	0	1	JGAF	
CC(=O)c1ccc(CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)s1	168341806	KAZLAWRKTLOXDQ-IRMYBRCSSA-N	469.651	3.388	0	1	JGAF	
CC[C@@H](CN1CC[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@H](CCN)C1=O)C(C)C	206893655	SSKMMZGAMAHEJL-XAUMDUMWSA-N	457.446	3.313	0	1	JGAF	
CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N(C)CC(=O)O	217583642	JGFFFJLERKVFRG-UHFFFAOYSA-N	463.531	3.282	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1	299877739	HUWDIHVMQKHVBV-RQJWFARRSA-N	464.606	3.291	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C	299887623	ZEAYBKAIHWPBGY-SMIHKQSGSA-N	474.642	3.327	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cnc5ccccc5c4[nH]3)cccc12	586936216	OPGYSDZELLWXRD-IBGZPJMESA-N	488.573	3.225	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc([C@@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)[nH]c2c1	587039561	YSLXHZFQUQNBRS-CYBMUJFWSA-N	474.612	3.389	0	1	JGAF	
Nc1ncnc2c1c(-c1cc(OC[C@H]3CCO3)ccc1F)cn2[C@H]1C[C@@H](CN2CCS(=O)CC2)C1	653737762	VGNWOUPRNLJGIM-ZIFCJYIRSA-N	499.612	3.003	0	1	JGAF	
Cc1nnc(NC(=O)[C@@H](CC2CCOCC2)n2ncc3c(S(=O)(=O)C4CC4)cccc32)s1	1772612055	JXJFTXLNXYPMPW-GOSISDBHSA-N	475.596	3.129	0	1	JGAF	
Nc1ccc(C2=NCCN2C(=O)c2ccc(C(=O)N3CCN=C3c3ccc(N)cc3)c(Cl)c2)cc1	1772622370	VOXJACOLWWOSSK-UHFFFAOYSA-N	486.963	3.310	0	1	JGAF	
Oc1nc(N2CCO[C@@H](C(F)(F)F)C2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1	1772640869	FHDKMVFSFBDPQL-IUODEOHRSA-N	480.516	3.390	0	1	JGAF	
CC(=O)O[C@H](C[C@H](O)C(C)(C)O)C(C)=CCOc1ccc(CCNC(=O)c2ccccc2)cc1	2356337988	JUYRJOFZJVQKKJ-RPBOFIJWSA-N	469.578	3.438	0	1	JGAF	
Cc1nn(C)c(C)c1CNC(=O)C1=C(Cl)C2=N[C@@H](c3cccs3)C[C@H](C(F)(F)F)N2N1	104009902	AUYYUNLMFGUTAN-TZMCWYRMSA-N	472.924	3.460	0	3	JGAF	
CC(=O)c1cc2c(cc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1C)OCO2	13815752	LTAJIUUAOOWVSJ-UHFFFAOYSA-N	463.493	3.337	0	1	JGAF	
O=C(Nc1ccc(F)cc1)[C@@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	16042546	HGDVFAXCFUISMF-ZRCGQRJVSA-N	474.536	3.366	0	1	JGAF	biogenic
O=C(NC1CCCCC1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2cccc(F)c2)c1=O	25423352	LDDUHDDRHBVMQL-SJORKVTESA-N	488.585	3.250	0	1	JGAF	biogenic
O=C(C1CCCC1)[C@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1	27519093	LCYAQMDSTIOKJQ-PKTZIBPZSA-N	465.594	3.278	0	1	JGAF	
COc1ccc(NCCCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC	29317282	RUNOJPWSRZJCSU-UHFFFAOYSA-N	485.625	3.472	0	1	JGAF	
CC(C)C[C@@H](NC(=O)[C@@H](CC(C)C)O[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O	29340941	WPUXZWKBJRFUJC-QZTJIDSGSA-N	472.475	3.103	0	1	JGAF	
CO[C@@H](C)C(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1	29479059	APWFKJHKTFCPBN-FZQCLQRZSA-N	454.863	3.386	0	1	JGAF	
O=C(/N=c1\[nH]c2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)OC[C@@H]1CCOC1	34638055	SHHOMSKRFMZGKQ-GDJIYFAZSA-N	498.539	3.419	0	1	JGAF	
O=C(CC(=O)Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)N/C=C/c1ccccc1	45301141	FJFOJWLULNJRDU-POICXBNUSA-N	471.513	3.228	0	1	JGAF	
COc1cc2nc(NCCc3cccc(OC)c3OC)nc(N[C@H]3CCCCNC3=O)c2cc1OC	82130277	JUWKQIRPRVXNQZ-SFHVURJKSA-N	495.580	3.399	0	1	JGAF	
O=C(NCCCn1nc(Cl)c(N2CCCNCC2)cc1=O)c1ccc(-c2ccccc2)cc1	84740801	BPKVHUYNWMKDIJ-UHFFFAOYSA-N	465.985	3.184	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2ccncc2)C[C@H]1C	95692097	RHXUULWZVSTJED-MPCDZSKCSA-N	480.609	3.436	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Cc1ccccc1)CC31CCN(C(C)=O)CC1	95796076	GRSVXADTYXPAPU-DEOSSOPVSA-N	475.589	3.185	0	1	JGAF	
O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2[nH]cccc-2n1	100935008	GKLBWLVVFREZNG-UHFFFAOYSA-N	460.968	3.416	0	1	JGAF	
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cnc(SC)n1Nc1ccccc1	103213631	RPOPNXKXWRWXTB-FQEVSTJZSA-N	472.567	3.078	0	1	JGAF	
CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCCN1CCN(C)CC1	104292497	XUIXDLKDBPMKOI-LOSJGSFVSA-N	474.646	3.471	0	1	JGAF	
Cc1ccoc1C(=O)Nc1cccc(Oc2ccnc(-c3cc(C(=O)NC[C@@H](O)CO)c[nH]3)c2)c1	116235548	SFZCLRIMYNSHKV-GOSISDBHSA-N	476.489	3.106	0	1	JGAF	
O=C1CCN(CC(=O)N2CCN(c3scnc3-c3nc4ccccc4[nH]3)CC2)c2ccccc21	143665261	BDRMDKGDFFZADN-UHFFFAOYSA-N	472.574	3.428	0	1	JGAF	
CCCC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@@H](O[C@H](CC(C)=O)[C@@H]31)[C@](C)(CCC(=O)O)OC(=O)[C@@H]2C	169293248	BEFLHDZUKXCHNN-VGNLNVKMSA-N	452.544	3.294	0	1	JGAF	
O=C(NO)c1cnc(NC2(c3ccccc3)CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1	231390131	NBHLUEFREQLSRC-UHFFFAOYSA-N	470.533	3.249	0	1	JGAF	
C[C@@H](NC(=O)Nc1cc2[nH]nc(C(=O)NCc3nc4ccncc4[nH]3)c2cn1)c1ccccc1	261087669	CVVSYQHTSJUDBP-CYBMUJFWSA-N	455.482	3.042	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H](CO)CC(C)C)c1	299884029	SJRNAPHKEJELPU-KIFXHHALSA-N	490.641	3.407	0	1	JGAF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C(F)(F)F)cnc2[nH]1	586938101	UQNFVXXRJQFQLZ-ZDUSSCGKSA-N	496.920	3.084	0	1	JGAF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cccc(C(=O)O)c5[nH]4)nc3n2)cn1	587129043	AZXXBZDOLFHBRB-UHFFFAOYSA-N	452.425	3.305	0	1	JGAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1OCC(=O)N1CCC(O)CC1	587582261	KVWABICSTWBHRO-SHQCIBLASA-N	475.497	3.457	0	1	JGAF	
C[C@]1(c2ccc(N3CCN(CCO)CC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587593520	KBIXQIZQEZXBHL-SHQCIBLASA-N	460.530	3.384	0	1	JGAF	
COc1ccc([C@]2(CNC(=O)CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587755446	OJHZFCLQSPVFPW-XMHCIUCPSA-N	479.346	3.356	0	1	JGAF	
COc1ccc([C@@]2(c3cccc(S(C)(=O)=O)c3)NCCc3ccc(C(=O)N(C)C)cc32)cc1	962930854	MTVANXWPOFMFCY-SANMLTNESA-N	464.587	3.238	0	1	JGAF	
Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@]3(C2)NCCc2c(C(=O)O)cccc23)cc1	963126639	WHXOQPLKCDGCFK-AREMUKBSSA-N	462.571	3.330	0	1	JGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@H]1c1ncc(F)cc1Cl	963701758	IPXCXEJFUFZUTP-JAXLGGSGSA-N	469.900	3.077	0	1	JGAF	
C[C@@H](Cc1cnc(=N)[nH]c1)Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O	1857605490	YKVXITXXHLGVGQ-LXVJHYFWSA-N	483.319	3.172	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)C(=C(O)OCC)[C@H]1C(=O)OCC(=O)N1CCCC[C@@H]1CC	1857622302	NEYCXMCONNGZAL-OXJNMPFZSA-N	450.532	3.055	0	1	JGAF	
COCCNS(=O)(=O)c1ccc2c(c1)C(=C(c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2	1857624529	BJAASXVXFJHSDM-UHFFFAOYSA-N	474.542	3.399	0	1	JGAF	
CC(C)c1cnn2c(=NCc3ccc(-c4ccccn4)cc3)[nH]c(=N[C@H]3CC[C@H](N)CC3)[nH]c12	1857655699	PRJNNPMIUGYOST-MEMLXQNLSA-N	456.598	3.447	0	1	JGAF	
Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)c(C)c1C(=O)N[C@H](Cc1ccccc1)C(=O)O	1857756396	RFFWRRYGLIKNEX-SARUNTBLSA-N	473.485	3.248	0	1	JGAF	
COC(=O)CCC(=O)N1CCc2cc(OC)c(OC)c3c2[C@H]1Cc1cc(OC)c(OC)cc1-3	2356709992	FHAPTVYPHYVHQF-QGZVFWFLSA-N	455.507	3.323	0	1	JGAF	
CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](O)[C@H](OC(=O)CC(C)=CC(=O)O)C[C@H](C)[C@H]2[C@]1(C)C(=O)CCO	2356802260	SAJDXWMMKMNMKJ-XYRBYYIFSA-N	450.572	3.142	0	1	JGAF	
O=C1CCCN1c1ccc(S(=O)(=O)N2C[C@H]3C(c4c(F)cccc4Cl)=NO[C@H]3C2)cc1	205209015	NMWQQDJGFUZXOH-QAPCUYQASA-N	463.918	3.030	0	3	JGAF	
COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2C(=O)N2CCc4cc(Cl)ccc4[C@@H]32)cc(OC)c1OC	13681257	XKMZDPUECWRNRR-JQVVWYNYSA-N	498.963	3.438	0	1	JGAF	
COC(=O)Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1	13732957	JQLYBDRQGLNGEO-DEOSSOPVSA-N	456.502	3.364	0	1	JGAF	
CCCN1CCN(CCCNC(=O)c2c(C)nn(-c3ccc(F)cc3)c2-n2cccc2)CC1	20559410	JWVDTKJTKXOINC-UHFFFAOYSA-N	452.578	3.258	0	1	JGAF	
Cc1nn([C@@H](C)C(=O)N2CCN(C3CCCCC3)CC2)c(=O)c2nn(-c3ccccc3)c(C)c12	20563315	ZAEGBLKTXIAKQA-FQEVSTJZSA-N	462.598	3.237	0	1	JGAF	
CN1Cc2cccnc2[C@@H](N2CCN(C(=O)CC3CCNCC3)CC2)c2ccc(Cl)cc21	26567702	NODCPYXVSJJUMR-VWLOTQADSA-N	454.018	3.308	0	1	JGAF	
COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(Cc4cnc5ccccc5c4)CC3)[C@H]1CO2	26644012	SWMRFMZFBGUQMK-QFQXNSOFSA-N	474.561	3.181	0	1	JGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)N[C@H]1c2ccccc2C[C@@H]1O	27438060	HWGROABSIPVQIQ-CDNNERCOSA-N	454.567	3.038	0	1	JGAF	
O=C([C@@H]1CCCN1C(=O)c1nc2ccccc2n1Cc1ccccc1)N1CCN(c2ccncc2)CC1	40411856	BNFHYHIGCYLQMP-SANMLTNESA-N	494.599	3.433	0	1	JGAF	
COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccco5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O	42852756	DTWMLACXVXYHJD-IPJXLRNBSA-N	486.561	3.127	0	1	JGAF	
O=C(Nc1ccnn1-c1cccc(F)c1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1	72107421	CSFRZGLSUQFFQY-HKBOAZHASA-N	474.496	3.048	0	1	JGAF	
CN1C(=O)N(C[C@H](O)CN2CCN(c3ccccc3)CC2)C(c2ccccc2)(c2ccccc2)C1=O	73170061	TVBQOTAVNLLBSF-AREMUKBSSA-N	484.600	3.007	0	1	JGAF	
O=C(N[C@@H](COCc1ccccc1)C(=O)NCc1ccco1)c1coc(-c2ccc3c(c2)OCO3)n1	82085876	UHQMRJBKVQULRM-FQEVSTJZSA-N	489.484	3.295	0	1	JGAF	
COc1cc2nc(N3CCN(c4ccccc4F)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	82131057	UNLLSXQRQRKSLC-LJQANCHMSA-N	494.571	3.193	0	1	JGAF	
COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@@H](C=C(C)C)N1C(=O)[C@H]2CCCN2C(=O)[C@]1(O)[C@@H]3O	85766717	WEIYXEFMCIRZHC-KFXDNTNKSA-N	479.577	3.192	0	1	JGAF	in-man
CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CCC1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95679277	GGELQNATMVVRDT-PMAPCBKXSA-N	488.629	3.351	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C	95687651	DGXDTKSMQYRTQH-PNCHPQGNSA-N	488.629	3.349	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)C(=O)C1CCC1	95732875	BTFHKXNDUYKHCV-QQMNAOGKSA-N	469.557	3.366	0	1	JGAF	
COc1ccc(CN2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccccc4Cl)CC[C@@H]32)cc1	95886912	FMGCLGUGILVTAF-BESOESOGSA-N	489.012	3.164	0	1	JGAF	
CCCC[C@H]1C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)=C(C)N=C(C)/C1=C(/O)OC	100022835	PIHCBGBLWLZWOF-QGSQVHNNSA-N	476.551	3.345	0	1	JGAF	
COc1ccc([C@@H]2SCC(=O)N2NC(=O)c2cc(OC)ccc2Br)c(OC)c1	103191229	ZNLFPCBTWVOJSY-IBGZPJMESA-N	467.341	3.394	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)c1	115313019	MLVWIMWCBNNHLK-UHFFFAOYSA-N	452.511	3.345	0	1	JGAF	
Cc1nc([C@@](C)(NC(=O)c2cc(OCC(F)(F)F)c(N3CC(F)(F)C3)cn2)C2CC2)no1	146572548	PUIFIAKJPOELEW-KRWDZBQOSA-N	461.391	3.225	0	1	JGAF	
C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=C[C@@H](C)[C@@H](O)[C@H](C)CC=C[C@H]3[C@@H]2O[C@]12C	253671318	JDIDLBCBCVLVMU-YUWZSSCHSA-N	465.590	3.198	0	1	JGAF	
COc1ccc(C(=O)N2C[C@H]3C[C@H](Oc4ccc(C(F)(F)F)cn4)[C@H]2C3)c(-n2nccn2)c1	261117771	JAACBBVXXQKQLD-ZNOIYHFQSA-N	459.428	3.372	0	1	JGAF	
O=C(NCCNS(=O)(=O)c1ccccc1)c1ccc(OC2[C@H]3CC4C[C@H]2CC(C(=O)O)(C4)C3)cc1	473113682	JZJTWWHAIRCWSY-QFBWCGHESA-N	498.601	3.053	0	1	JGAF	
CC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl	474609357	QBJTZMHQYSXLMN-FQEVSTJZSA-N	471.970	3.488	0	1	JGAF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Cl)c(Cl)cnc2[nH]1	586939064	ZBIPGJQMDWYTMQ-GFCCVEGCSA-N	497.813	3.372	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc12	586944499	TYEGYXIWAXDERI-UHFFFAOYSA-N	490.632	3.063	0	1	JGAF	
Cc1nn(C)c(C)c1[C@]1(CN2CCOCC2)N[C@H](C)Cc2ccc(F)c(Br)c21	587760376	YAGKUKQMGXXMOD-ASSNKEHSSA-N	451.384	3.049	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)NCC23CN(C(=O)OC(C)(C)C)C3)N1	587774046	LQMVSRHIONVRGN-QKVFXAPYSA-N	468.367	3.075	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(C)(=O)=O)cc2N2CCN(C)CC2)N1	587848836	IYRDICZFKGUDRF-RCDICMHDSA-N	496.446	3.367	0	1	JGAF	
O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@H](c3cc4cc5c(cc4nc3O)OCCO5)N12	962667397	NRHCZGGGASTAJK-NVQXNPDNSA-N	457.486	3.448	0	1	JGAF	
CCOC(=O)C(=O)[C@@H]1CCC[C@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1	963452875	ZYCMWPNWYYIIOH-BKCZMFJTSA-N	474.513	3.447	0	1	JGAF	
COc1ccc([C@@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O[C@@H]2CO)cc1OC	1772644496	CIKYRXSZZACYFL-BWKNWUBXSA-N	494.452	3.467	0	1	JGAF	
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)c1nccs1	1857556476	BNOMUHJHQDWTGE-ULQDDVLXSA-N	480.631	3.007	0	1	JGAF	
N[C@H](CS[C@@H](C=CC=CC=CCC=CCCCCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O	2356399825	HVLRBLGTGJGVCX-AABGKKOBSA-N	469.600	3.376	0	1	JGAF	
CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1CCC1=CCCCC1	61920947	YQDIXTGNARANTO-OAQYLSRUSA-N	452.599	3.232	0	3	JGAF	
CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCN2CCOCC2)cc1	770412	ZJUMICLPAYBYID-UKILVPOCSA-N	467.566	3.024	0	1	JGAF	
COc1cc2c(cc1OC)C(=O)N([C@H]1CCCN(CCCOc3ccc4c(c3)OCO4)C1)CC2	2003428	UNZSIHKEJXTZRU-IBGZPJMESA-N	468.550	3.364	0	1	JGAF	
COc1ccc2c(c1)[C@@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)NC(C)C)CC2=O	26267570	IKKPOXDQCZDHRL-YFXJRYMSSA-N	487.641	3.342	0	1	JGAF	
O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2OCc2nnn[nH]2)c1CCO	28522370	ZBROYXOLDTUEKA-UHFFFAOYSA-N	465.819	3.494	0	1	JGAF	
O=C1CCC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)CO1	34128017	PCKCRQKLCCUJKB-JEDKNPTRSA-N	492.616	3.415	0	1	JGAF	
Cc1cccnc1OC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC(C)(C)CN12	45350255	QISPLXAKRIKPJX-KRWDZBQOSA-N	468.579	3.063	0	1	JGAF	
CC(C)C[C@@H](NCCc1ccc(S(N)(=O)=O)cc1)c1nc(C(C)C)c(N2CCOCC2)o1	72185798	GKMCIQWILGWYSL-HXUWFJFHSA-N	464.632	3.202	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C	95686998	BFTGCLOQSRGQAD-GGUMNFRJSA-N	454.571	3.046	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCOCC2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O	95700639	SDCWBLAJCYAZPV-WYEJZRMESA-N	485.600	3.466	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)CC1CCCC1	95701872	YTHOKDCUFQOJKO-YZVOILCLSA-N	454.409	3.186	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccccc3Cl)O[C@H]1CO2	95889042	YRVQYQNJCKOUJE-JZWVFAODSA-N	485.968	3.386	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2)C1CCC1	95899587	LZDDXNBPWKIZEF-WWUYVNTOSA-N	476.573	3.395	0	1	JGAF	
Cc1ccccc1S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1	100101421	IXROVULIGFVCIF-OCYIUTNCSA-N	475.614	3.492	0	1	JGAF	
O=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1cc2cc(O)ccc2[nH]1	103297655	SSKRZOVNWRTPKN-ONEGZZNKSA-N	452.530	3.330	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](N2CC(C)(C)C2)C3)c1	114194823	BGDPWRNLGPWWNO-LOSJGSFVSA-N	494.661	3.370	0	1	JGAF	
CCNC(=O)Nc1nc2cc(-c3cnc([C@@](C)(O)CO)nc3)cc(-c3ccccn3)c2s1	144687260	UHWWWVTWDYLDSZ-QFIPXVFZSA-N	450.524	3.157	0	1	JGAF	
CC(=O)O[C@@]12C=C(C)[C@@H]([C@@H](C)C1)[C@@H]1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)[C@@H]12	169292588	DWFZNIQAXOOQFI-JWPXZDHKSA-N	497.611	3.247	0	1	JGAF	
COc1cccc(Cc2c3c(nn2C)CCc2cnc(Nc4cnn(CCN(C)C)c4)nc2-3)c1	169702287	IAAJDHGVHBYAGE-UHFFFAOYSA-N	458.570	3.077	0	1	JGAF	
CC(C)(C)OC(=O)COc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ccccc3O2)nc1=O	209716748	GWTXJMQUMPLBNA-IBGZPJMESA-N	492.528	3.406	0	1	JGAF	
O=S(=O)(Nc1ccncn1)c1ccc2c(OCc3ccc(N4CCOCC4)cc3)nccc2c1	225055396	MCNJXXDCHKNKQB-UHFFFAOYSA-N	477.546	3.241	0	1	JGAF	
Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccnc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1	225844918	NMIPKLPHFIEJBL-IAGOWNOFSA-N	469.464	3.242	0	1	JGAF	
Cc1cc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1F	586935686	MPKOLPABOYSPRL-LJQANCHMSA-N	469.542	3.125	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(C3(NC(=O)OC(C)(C)C)CCC(O)CC3)[nH]c2c1	587237833	ZEHQTDXQDGMIMF-UHFFFAOYSA-N	466.604	3.248	0	1	JGAF	
CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587421967	BFRHVPBOBUAUMH-USGALAMMSA-N	467.465	3.247	0	1	JGAF	
COc1ccc(S(=O)(=O)NCCc2cccc3c(OC)cccc23)cc1N1CCN(C)CC1	653724774	QTELGCWJBIPEDB-UHFFFAOYSA-N	469.607	3.130	0	1	JGAF	
CN(C)C(=O)c1ccc2c(c1)[C@](C)([C@H]1[C@H](OC(=O)c3ccccc3)C[C@H]3CC[C@H]1N3C)NCC2	962930508	LSSCRPTXJWDXRV-SUDCNRNPSA-N	461.606	3.458	0	1	JGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@]3(CCCC[C@H]3c3ccc(Br)cc3)N2C(=O)[C@@H]2CCCN12	963223009	PBKFXECXKHFDKO-YRAONVGVSA-N	469.383	3.483	0	1	JGAF	
Cc1cc2c(cc1O)[C@@]1(N[C@H](C(=O)O)C2)[C@@H](N)CCc2ccccc2[C@@H]1CC(=O)OC(C)(C)C	963493733	WTAGGGWUMNRHIO-VSJOZVSVSA-N	466.578	3.284	0	1	JGAF	
CC[C@@]1([C@H](N=O)C(=O)OC)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12	963796778	UPPNIWCSDQNMGD-BVAGGSTKSA-N	493.516	3.366	0	1	JGAF	
Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4C[C@@H]5CCN[C@@H]5C4)cc3F)sc2n1	1857533945	PLPZJFJGKYTPRU-KBXCAEBGSA-N	457.550	3.236	0	1	JGAF	
CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)ccc1c23	1857630609	YDYQTLHKZZJSKI-OAHLLOKOSA-N	459.568	3.498	0	1	JGAF	
C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@@H]4[C@H](CC[C@]3(C)[C@H](O)[C@@H]2[C@@H]1O)C(C)(C)[C@@H]4OC(=O)C=Cc1ccccc1	2356711489	AJMBKJHYKRJOBP-ONWJCLGQSA-N	482.617	3.382	0	1	JGAF	
CO[C@H]1C[C@@H](C)[C@@H](O)c2cc(O)cc(c2)NC(=O)C(C)=CCC[C@@H](OC)[C@@H](O)C(C)=C[C@@H](C)[C@H]1O	2356732163	BAPINMDVOSVOGX-LLBBRQFSSA-N	491.625	3.465	0	1	JGAF	
O=C(NCc1ccccc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Nc1nccc(-c2cccc(F)c2)n1	2356861433	UIVJYCFTZGAFHZ-GXRSIYKFSA-N	450.470	3.156	0	1	JGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CCOCC2)cc1OC	767150	NTEAZNDNSGJJGA-FPOVZHCZSA-N	475.339	3.417	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@H](C)CO	791529	GSOQKMSRPXRRJH-FOVJLYNBSA-N	482.621	3.219	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCOCCO	4296827	YQUARKBRHPFOBP-FPOVZHCZSA-N	450.894	3.095	0	1	JGAF	
COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)cc1	28459076	XIIIEECJJAFWQT-MOPGFXCFSA-N	456.612	3.326	0	1	JGAF	
Cn1nnc2c(S(=O)(=O)Nc3cc(Br)ccc3C(=O)N3CCCCC3)cccc21	29063539	KYYQXPIZCPZMPV-UHFFFAOYSA-N	478.372	3.158	0	1	JGAF	
O=C1NCCCCC[C@@H]1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1	29129466	HQRBWHMSQAHSDN-SFHVURJKSA-N	450.944	3.318	0	1	JGAF	
C[C@@H](NC(=O)Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	29555509	PNHRJAUECMFZID-JIPXPUAJSA-N	496.611	3.302	0	1	JGAF	
CCOC(=O)c1c(C(F)(F)F)nn2c(=O)n(-c3ccc(Cl)cc3C(F)(F)F)nnc12	35245087	WWTIDHUXFWBYNP-UHFFFAOYSA-N	455.702	3.143	0	1	JGAF	
Cc1c(S(C)(=O)=O)c(=O)[nH]c2ccc(OCC(=O)NCc3ccc(Cl)c(Cl)c3)cc12	64559367	HYCLBCJCMQNVKC-UHFFFAOYSA-N	469.346	3.242	0	1	JGAF	
CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(C2CCN(C(=O)OCC)CC2)CC1	66074780	KSJCDSJBCJUVTJ-UHFFFAOYSA-N	487.626	3.421	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1	82211918	WBKNURLJFLUDJJ-BUZMGHMJSA-N	488.625	3.304	0	1	JGAF	
CC(=O)Oc1ccccc1S(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1	84690986	BFVXGZGRUUYCDM-UHFFFAOYSA-N	467.425	3.449	0	1	JGAF	
O=c1c(O)c(-c2ccc(O)c(Cc3ccccc3)c2)oc2cc(O)cc(OCC(CO)CO)c12	85569440	RHBJJFXUXRKQOW-UHFFFAOYSA-N	464.470	3.147	0	1	JGAF	biogenic,in-vitro
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@H]1CN(C)C(=O)c1ccc(F)cc1	95702446	KXUIKPLCDBFJBJ-GGUMNFRJSA-N	492.551	3.275	0	1	JGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(Cl)cc2)O1)NCc1cccc(F)c1	95886495	KQYUNFJNSHJWKC-KEZOAJOQSA-N	476.976	3.295	0	1	JGAF	
O=C(Nc1ccccc1)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1	100628142	NSTMGOHPWGQJAU-GYHUNEDQSA-N	460.530	3.017	0	1	JGAF	
Cc1cnc([C@H]2C[C@@H]3Cc4[nH]ncc4[C@@H](C2)N3S(=O)(=O)c2ccc(C(F)(F)F)nc2)o1	102071435	LEBFIEKFLKFSDA-HWWQOWPSSA-N	453.446	3.354	0	1	JGAF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(I)cn2)n1	142131489	RGBYTLWQIMSLMH-CMPLNLGQSA-N	454.272	3.026	0	1	JGAF	
CC(=O)c1cn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cnccc12	148118760	SXTNOQAEMMAYBT-YAEBDLLGSA-N	468.916	3.195	0	1	JGAF	
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(C(=O)OC(C)C)cc3)n2)n[nH]1	169312504	AXSWPLBOGOXUSL-UHFFFAOYSA-N	450.547	3.312	0	1	JGAF	
CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1cccnc1OCC(N)=O	169695379	VIRXPEVSCYJREQ-NHCUHLMSSA-N	477.542	3.173	0	1	JGAF	
NCC[C@@H](Nc1nccc(-c2cnc3c(N[C@H]4CC[C@H](N)CC4)nccn23)n1)c1ccccc1	169701258	CAJDFWNCCCNSKI-HSALFYBXSA-N	457.586	3.370	0	1	JGAF	
COc1ccc2c(c1)[C@]1(N=C(N)N(C)C1=O)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1O2	203801349	VSHXKBCSQWPQQM-HSZRJFAPSA-N	463.881	3.132	0	1	JGAF	
C/C=C(\C)C(=O)O[C@@H]1C[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@](O)([C@@H](C)O)[C@@]12C	255222121	JZKGJYPKQLGWPM-MSIPPXGTSA-N	450.616	3.105	0	1	JGAF	
Cc1ccc(N2CCN(S(=O)(=O)C[C@H]3CC[C@H](N(C)c4ncnc5[nH]ccc45)CC3)CC2)nc1C	261095988	FKJKNAFGDRUFLL-MEMLXQNLSA-N	497.669	3.117	0	1	JGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(C5CC6(COC6)C5)[nH]c4c3)cc2)CC1	586915697	QLEZFSDTDYOEBA-UHFFFAOYSA-N	459.594	3.499	0	1	JGAF	
COc1ccc(Cc2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1	586956914	KHFJVSMJFUZKEG-UHFFFAOYSA-N	493.589	3.015	0	1	JGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@H](N)Cc5cscn5)[nH]c4c3)cc2)CC1	587028959	CKBFOFFKHFSUNJ-OAQYLSRUSA-N	475.622	3.262	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2nc([C@@H](N)CCC(=O)Nc3ccc4ccccc4c3)[nH]c2c1	587258297	FTRAATMPJDSXBE-IBGZPJMESA-N	451.552	3.385	0	1	JGAF	
CCOC(=O)[C@@H]1C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@H](C(=O)OCC)CC1=O	587345537	FRXUBSNOBCTOIM-LEEZHDJYSA-N	484.476	3.351	0	1	JGAF	
COc1cc2c3c(c1)O[C@H](c1ccc(F)c(-c4noc(CN5CCOCC5)n4)c1)[C@@H](C2)C3=O	587424587	PMTAZDBDZMHJKO-GAJHUEQPSA-N	451.454	3.205	0	1	JGAF	
C[C@]1(c2ccc(S(=O)(=O)CC(=O)O)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587571113	ZGGYDWBNCRXUFD-NZQKXSOJSA-N	472.446	3.267	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)N1	587839861	IZTDBSUHJJIPTG-LHSJRXKWSA-N	482.419	3.148	0	1	JGAF	
COC(=O)c1ccc([C@]2(C3CCNCC3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1	962711949	SZIZSCSGELJDQL-NZQKXSOJSA-N	480.458	3.473	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2cnn(-c3ccccc3)c2C)NCCc2cc3cccc(OC)c3nc21	963072867	ZLMYOJMDWDZEOJ-MHZLTWQESA-N	470.529	3.259	0	1	JGAF	
CN(C)Cc1cn(-c2ccccc2C(=O)NCCCCCCCn2cc(-c3cccnc3)nn2)nn1	1857541886	LWWFFIWBIHPLNW-UHFFFAOYSA-N	487.612	3.363	0	1	JGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(S(C)(=O)=O)C[C@H]4C)cc3n2)cc1Cl	1857616751	AUEDHXZOPQKMFW-CQSZACIVSA-N	464.975	3.142	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc(Cn2cc(C(=O)NCc3cccc(C(F)(F)F)c3)sc2=O)cc1	1857617394	PENYACQEWGBVMR-UHFFFAOYSA-N	499.536	3.157	0	1	JGAF	
Cc1cccc(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)CN3C2CC2)C2CCCCC2)c1F	1911583683	ICIKUEFVFYGEAN-HSZRJFAPSA-N	484.616	3.068	0	1	JGAF	
C[C@H]1C[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)[C@@H](O)C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@@H]3[C@]2(C)O)OC1(C)C	2356501458	BCZIXMFNQQMCFI-GZRKZBJCSA-N	478.670	3.239	0	1	JGAF	
C[C@H](CO)CC=C[C@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356512896	JDYBYLDAGNFGGW-MZQBBKDUSA-N	450.660	3.129	0	1	JGAF	
CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NC2CC2)C(=O)N1Cc1ccc(C(C)(C)C)cc1	61921949	MHGSYBDLIKHQEC-HXUWFJFHSA-N	467.610	3.134	0	3	JGAF	
CCCCN1C(=O)[C@H](CC(=O)NCCCCc2ccccc2)CC(C(=O)N2CCOCC2)=C1C	61921996	IRTGVDFADCHWIS-QHCPKHFHSA-N	469.626	3.297	0	3	JGAF	
CC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	760072	SIUUBCFLTYMPRD-DEOSSOPVSA-N	465.594	3.400	0	1	JGAF	
Cc1sc2ncn(CC(=O)NC3CCCCCC3)c(=O)c2c1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1	9935735	FDKWAQORMUYOMH-IYBDPMFKSA-N	494.683	3.272	0	1	JGAF	
O=C(N[C@@H]1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc(Cl)c4)CC3)nc12	13539229	WTFRNKCJUFILJI-HSZRJFAPSA-N	479.028	3.363	0	1	JGAF	
O=C(N[C@@H]1Cc2ccccc2N(Cc2n[nH]c(-c3ncc[nH]3)n2)C1=O)c1cc2cc(Cl)ccc2[nH]1	13587933	IILQGMLKKLQHOW-GOSISDBHSA-N	486.923	3.217	0	1	JGAF	
O=C(CNCCN1CCOCC1)Nc1sc2c(c1C(=O)Nc1ccccc1Cl)CCC2	20118062	UTBLOTOOFRSBTP-UHFFFAOYSA-N	463.003	3.003	0	1	JGAF	
CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)n2nc(C)c(Br)c2C)cc1	29400471	UIWDKGCJQBPCJJ-UHFFFAOYSA-N	472.365	3.131	0	1	JGAF	
Cc1cc(Nc2nc(Nc3cccc(OCC(=O)N4CCNCC4)c3)ncc2F)cc(C)c1O	35985161	KJGACUGFXYIRCU-UHFFFAOYSA-N	466.517	3.236	0	1	JGAF	
CC[C@@H](NC(=O)c1nc2ccccc2n1Cc1ccccc1)C(=O)N1CCN(c2ccncc2)CC1	40949291	JBYAAIASXHWJON-HSZRJFAPSA-N	482.588	3.337	0	1	JGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@H](C(=O)OCCOCCN(C)C)C(C)C)cs1	82070394	KBWLDRDDIMEUOQ-FQEVSTJZSA-N	463.600	3.085	0	1	JGAF	
CN1CCC[C@@H]1COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82081001	IRYPHGPJOMORGG-WOJBJXKFSA-N	477.517	3.049	0	1	JGAF	
CN1CCN(CCCNC(=O)[C@@H]2CCCN(C(=O)c3csc(-c4ccc(Cl)cc4)n3)C2)CC1	82081378	NIKLJEPARBBJAY-LJQANCHMSA-N	490.073	3.069	0	1	JGAF	
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@@H]1F	84632166	IFGKACWCWSTXBV-LEWJYISDSA-N	476.478	3.295	0	1	JGAF	
Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2cccc(Cl)c2)c2cc(C(=O)O)ccc21	95560850	NMTHFQHOYGSESC-QGZVFWFLSA-N	465.941	3.216	0	1	JGAF	
OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4cc5ccccc5o4)ncnc32)[C@H](O)[C@@H]1O	95562787	WNHCOMJIXJADBK-XMXZMMKCSA-N	451.866	3.263	0	1	JGAF	
CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	95562894	XNAXOXVMRWBOSY-IHPGEBONSA-N	460.574	3.384	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C	95679696	BREVZCHILCNKPX-XHNVNVPESA-N	480.609	3.436	0	1	JGAF	
CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@@H]1C	95690378	ZGVLQFKGWSMLFX-YZVOILCLSA-N	487.519	3.320	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1)NCCc1ccccc1	95900866	YWCZLJIWAJYPHK-BBVHREJBSA-N	464.562	3.169	0	1	JGAF	
Cn1cnc2ccc(-c3cn(CC(=O)N4CCN(c5ncccn5)CC4)c(-c4ccccc4)n3)cc21	96284527	XZPQCOBZJYKNSJ-UHFFFAOYSA-N	478.560	3.243	0	1	JGAF	
CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cn2n1	96921869	NVAPPQYBNBVKDJ-UHFFFAOYSA-N	460.878	3.343	0	1	JGAF	
O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)CN(CCCN2CCCC2)C3=O)s1	103234924	BULLHPVZOFBBFN-CPNJWEJPSA-N	452.605	3.202	0	1	JGAF	
CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CC[C@H](COCc3cccnc3)C2)CC1	169700321	QNOQYHLAZJXOOF-ILWGZMRPSA-N	498.653	3.216	0	1	JGAF	
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc2c(c1)OCO2	261083740	CEMWPWPBXGCHCV-XUTJKUGGSA-N	478.593	3.246	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)OC[C@H]3CCCN3C)cs2)c1	299876345	FNMDTYDCKNXCTD-OXQOHEQNSA-N	459.568	3.069	0	1	JGAF	
C=CC(=O)Nc1cccc(CN=c2[nH]c(Nc3cnn(C4CCN(C(C)=O)CC4)c3)ncc2Cl)c1	473101881	LBLPXIPXGNPOFW-UHFFFAOYSA-N	494.987	3.412	0	1	JGAF	
CCOc1cc2oc(=O)c(-c3nc4cc(S(N)(=O)=O)ccc4[nH]3)cc2cc1Br	587000596	RJDOBILINDIFGR-UHFFFAOYSA-N	464.297	3.145	0	1	JGAF	
C[C@@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc([C@H]3C[C@H](N4CCOCC4)C3)n2)C1	653661110	ZOHMJPPPZIDZSZ-GTAYFMOCSA-N	478.519	3.239	0	1	JGAF	
COC(=O)[C@@H]1C[C@@]2(CCN1C(=O)c1ccccc1)c1cc(OC)c(OC)cc1C[C@H](C)N2C	962638221	PDLFVWQPLACPPF-CWVVSJDFSA-N	452.551	3.253	0	1	JGAF	
CCOC(=O)c1nn(C)c2c1CCC[C@@]21N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963187910	UAVJZNRUKOPTFV-QRWLVFNGSA-N	471.863	3.448	0	1	JGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@@](c3ccccc3)(c3c(F)c(F)c(F)c(F)c3F)N2C(=O)[C@@H]2CCCN12	963204598	MJPCQLDUDYBSBL-POUGUFFASA-N	488.416	3.155	0	1	JGAF	
COc1ccc(-c2ccnn2C)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21	1772638783	HIXFXEMCBZKEJH-UHFFFAOYSA-N	477.502	3.189	0	1	JGAF	
CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H]([C@@H](O)[C@@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(C)=O	1772651369	GBINUJIXNLRFDG-BBJMFWAYSA-N	474.550	3.050	0	1	JGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCC(NS(=O)(=O)N(C)C)CC4)cc3n2)cc1Cl	1857580254	JEJZMWHNHQGPSR-UHFFFAOYSA-N	494.017	3.037	0	1	JGAF	
CCCC=Cc1ccc(CN2[C@H](C)C(=O)N(Cc3cn(Cc4ccco4)nn3)CCS2(=O)=O)cc1	1857623429	PGXUJKBSFTVXKZ-HXUWFJFHSA-N	497.621	3.295	0	1	JGAF	
C[C@@H](C[C@@H](C)[C@@H](O)[C@H](C)C=CC=CC=C[C@H](O)CC(=O)O)[C@@H](O)CC(=O)c1ccc(N)cc1	2356327511	BZNPBFDQMIZFAM-XHEBUPPJSA-N	459.583	3.366	0	1	JGAF	
CC(=O)O[C@@H](C[C@H](O)C(C)=CCOc1ccc(CCNC(=O)c2ccccc2)cc1)C(C)(C)O	2356338237	QLDSJOZIZGDKNT-DQEYMECFSA-N	469.578	3.438	0	1	JGAF	
CC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)Nc1nccs1	2356531066	YLGCKPMLGBXTBE-IDHJPFOOSA-N	464.613	3.002	0	1	JGAF	
CNCO[C@H]1Cc2c(cc(OCCO)c3c2CCc2cc(O)ccc2-3)O[C@H]1c1ccc(O)c(OC)c1	2356589545	JGIGRYFBKDEAIP-XCZPVHLTSA-N	493.556	3.481	0	1	JGAF	
COC(=O)CCCCCCCCOC(=O)C=C(C)C[C@@H]1OC[C@H](CC=C[C@H](C)[C@H](C)O)[C@H](O)[C@@H]1O	2356651507	PVGLGATUBMQZCZ-RPEAPLKRSA-N	498.657	3.470	0	1	JGAF	
COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@@H]1C(C)(C)C[C@@H]2NS(=O)(=O)c1ccc(C)cc1	2356829392	IXZNJCCLKOYAMI-QKYMMTCKSA-N	480.671	3.152	0	1	JGAF	
Cc1cccc2nc(CSc3nc4[nH]ncc4c(=O)n3-c3cccc(Cl)c3)cc(=O)n12	9490635	VTMRDQLVEBGRKR-UHFFFAOYSA-N	450.911	3.371	0	3	JGAF	
CC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21	765514	HAQUWKYGWXKGIE-IRLDBZIGSA-N	471.598	3.059	0	1	JGAF	
O=C(Cn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2cc3c(cc21)OCO3)Nc1ccccc1	8603522	RNZMGZYRKIUQJE-UHFFFAOYSA-N	480.473	3.341	0	1	JGAF	
COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(CCCCO)CCCO2)C(=O)O)cc1	13442265	PLNNIFRJWMGGGO-RXFWQSSRSA-N	471.550	3.195	0	1	JGAF	
CCCN(C(=O)N[C@@H](Cc1ccc(-c2c(OC)cnn(C)c2=O)cc1)C(=O)O)c1ccccc1	13704628	ZXQSUUGXCWMVCZ-FQEVSTJZSA-N	464.522	3.078	0	1	JGAF	
Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)c(C)c1	13782561	IAGDKMMVEZAZLT-JOCHJYFZSA-N	470.639	3.044	0	1	JGAF	
O=C(O)COc1ccc(-c2nc3c([nH]2)c(=O)n(Cc2ccccc2)c(=O)n3Cc2ccccc2)cc1	13806272	WDHLDLUOOPJCQL-UHFFFAOYSA-N	482.496	3.113	0	1	JGAF	
CN(C)CCCN(C)S(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1	14945888	RNLFZYRGFMHTMW-UHFFFAOYSA-N	465.583	3.107	0	1	JGAF	
CCN(CC)C(=O)[C@H]1CCCN(C(=O)c2cc(N)n3nc(-c4ccc(Br)o4)nc3c2)C1	26983422	LQZAHZGFSYNUER-ZDUSSCGKSA-N	489.374	3.055	0	1	JGAF	
O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCC[C@H](c2ccccc2)[C@H]1CN1CCOCC1	29044491	GYNUNSOVAWLPHA-IFMALSPDSA-N	469.969	3.355	0	1	JGAF	
C[C@@H](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OCC3CCCCC3)C(C)(C)S[C@H]12	36383128	HNPLIFDDHCYXAN-HCBXPFHNSA-N	460.596	3.125	0	1	JGAF	
[O-][n+]1nc2c(I)cnn2c2cc(OCc3ccc(Cl)cc3)ccc21	43023439	YGMDHEJJNZJYOY-UHFFFAOYSA-N	452.639	3.353	0	1	JGAF	
CCCn1c(=O)c2c(cc(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)n2C)n(C)c1=O	53313258	SSSLGISHMUVTNG-UHFFFAOYSA-N	464.497	3.272	0	1	JGAF	
CC[C@H](C)O[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H](CC(=O)NCCc1cccc2ncccc12)C(C)C	58590621	SUEDGOGFYWJFIM-OVTRCYTESA-N	469.582	3.129	0	1	JGAF	
CCC(=O)N1CCC2(CC1)CN(C(=O)c1ccccn1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	95661776	JQKMJXFNBZCBDR-QFIPXVFZSA-N	476.577	3.042	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)Cc1cccnc1	95702338	RGAHYZNMSVUCBA-UMEGOILYSA-N	496.633	3.044	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1nccs1)CC31CN(Cc2cccnc2)C1	95868615	OZQKZEPJRPIFTG-OAQYLSRUSA-N	461.591	3.331	0	1	JGAF	
COc1ccc(CN2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccccc4Cl)CC[C@@H]32)cc1	95886909	FMGCLGUGILVTAF-CEYBMKEASA-N	489.012	3.164	0	1	JGAF	
CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(C)cc4)cc3C(=O)N2C)O1	95888759	CMUVWOKPIDBKTN-KAGYGMCKSA-N	466.538	3.156	0	1	JGAF	
CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(C)cc4)cc3C(=O)N2C)O1	95888764	CMUVWOKPIDBKTN-SYYKKAFVSA-N	466.538	3.156	0	1	JGAF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1	95899891	NPRVABSOPWFRJO-STHXWSKHSA-N	480.561	3.135	0	1	JGAF	
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC=O)C[C@@]4(O)[C@@H]3CC[C@@H]2C1	118930076	BKUDPOIYONFVMG-HDPDTPIFSA-N	460.567	3.327	0	1	JGAF	
O=C(O)CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@H](N3CCCC3)CCC[C@H]21	145321317	WLCDOJIUGVEMGH-DNVFCKCGSA-N	482.408	3.067	0	1	JGAF	
CC1=NN(C(=O)c2ccc(Cl)cc2)[C@H](O)[C@@H]1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1	149179787	UAMFZNVCVIFEKC-SONKCYTESA-N	499.940	3.233	0	1	JGAF	
NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2ccccc2Cl)CC1	169310379	OBJFINBBGZWCPL-DEOSSOPVSA-N	469.029	3.461	0	1	JGAF	
C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1cccnc1	220889472	ICFBELHLBYOYBA-VIFPVBQESA-N	468.308	3.087	0	1	JGAF	
CN1CCC[C@H]1COC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	299878257	IRYPHGPJOMORGG-PMACEKPBSA-N	477.517	3.049	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1	299886786	XTQOXWPNLKWLSS-INDWIESVSA-N	482.625	3.097	0	1	JGAF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cccc(-c4ccc(Cn5ccccc5=N)cc4)c3)C[C@H]12	377661082	SCIANMCSTIYAJX-OHOZJJFFSA-N	455.514	3.090	0	1	JGAF	
Cc1ccc2c(ccc3nc(-c4cc(O)nc5ccc(S(=O)(=O)N6CCOCC6)cc45)[nH]c32)n1	586958571	HGJAUDLMXMCHRA-UHFFFAOYSA-N	475.530	3.361	0	1	JGAF	
CC1=C(c2ccc3nc(CSc4nnc(-c5ccc6c(c5)OCO6)o4)[nH]c3c2)NNC(=O)C1	586969197	HQRUQIPSIZZHRE-UHFFFAOYSA-N	462.491	3.389	0	1	JGAF	
CCOC(=O)/C=C1\SCC(=O)N1C[C@@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587453059	PAIQVUCAUSPDBA-XGEOKNRKSA-N	465.527	3.318	0	1	JGAF	
CN(C)C(=O)c1ccc2c(c1)[C@@](C)(Cn1ncc(NC3CCCCC3)c(Cl)c1=O)NCC2	962926550	PPGWKRJCVXEWRF-XMMPIXPASA-N	458.006	3.404	0	1	JGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@](c3cnc4ccccc4c3)(c3ccc(F)cc3F)N2C(=O)[C@@H]2CCCN12	963216103	OPYLBHZITWCLAT-WCYRKSIYSA-N	485.494	3.286	0	1	JGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@]12C(=O)c1cccc3cccc2c13	963704940	PNFXLXLBQWIMQK-QRQMUESOSA-N	492.531	3.393	0	1	JGAF	
CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(OCCN)c3)cc2NC(=N)C1	1772622871	FJJVCJUORRJGDZ-UHFFFAOYSA-N	464.570	3.496	0	1	JGAF	
Cc1ccc2c(C3=C(c4nn(C)c5ncccc45)C(=O)NC3=O)cn(CCCn3ccnc3)c2c1	1857574540	HIDXSOQYNFDZGM-UHFFFAOYSA-N	465.517	3.085	0	1	JGAF	
COc1cc(N=c2nnc(Cl)c(Nc3cc(OC)c(OC)c(OC)c3)[nH]2)cc(OC)c1OC	1911574893	JOQWHAIDTVWODL-UHFFFAOYSA-N	477.905	3.486	0	1	JGAF	
CC1=CC(C)(C)[C@@H]2O[C@]3(O)CC[C@]4(C)[C@H](c5ccco5)O[C@@]5(C(C)C)C[C@H]4[C@@]34O[C@@]1(O)[C@@]2(O)[C@H]4O5	2356431461	RQPCTKKIUSBBLR-FYOUZYLKSA-N	488.577	3.171	0	1	JGAF	
CC[C@@H](Sc1nc2nnc(C)c-2c(N)n1-c1ccc(C)c(Cl)c1)C(=O)N1CCOCC1	100549709	MSXFMPMLWAGGAO-MRXNPFEDSA-N	460.991	3.349	0	3	JGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCOCCO	4055171	CLFAAAXMUOYDHA-QUCCMNQESA-N	497.773	3.328	0	1	JGAF	
Cc1ccc(C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)cc1S(=O)(=O)N1CCCCC1	9665131	VFEMHNUNCWVVSM-KPFFTGBYSA-N	450.601	3.267	0	1	JGAF	
COc1ccccc1CN(C[C@H](NC(=O)CN1CCN(c2ccccc2)CC1)C(C)C)C(C)=O	13746569	HXYPBTBWDFNBKC-VWLOTQADSA-N	466.626	3.007	0	1	JGAF	
CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(N[C@H]3CCCCNC3=O)c(=O)cc21	16040101	HXHQZOCYHNLIDL-ICSRJNTNSA-N	467.566	3.027	0	1	JGAF	biogenic
COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4F)CC3)[C@@H]1CO2	26735504	LEHLBTBBMZYRBK-UABDMCKPSA-N	467.541	3.285	0	1	JGAF	
COc1ccc([C@@H]2CC(=O)[C@H](C)[C@@H](c3ccc(OC)cc3)N2C(=O)CN2CCN(C)CC2)cc1	40406812	XVFSJTAUHZXSRW-SZJUTTIESA-N	465.594	3.171	0	1	JGAF	
COC(=O)C[C@H]1C(C)(C)[C@@H]2O[C@@]34C[C@@H]2C(=O)[C@]1(C)[C@H]3CC[C@@]1(C)[C@@H](c2ccoc2)OC(=O)C[C@]14O	49792943	OQQDWKJSAQRSAX-CJAIBOSUSA-N	486.561	3.367	0	1	JGAF	
N=C(Cc1ccccc1)[PH](O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	79273726	STGYGMSMDRDKDO-RPWUZVMVSA-N	494.528	3.442	0	1	JGAF	
COc1ccc(CCNc2nc(N3CC[C@H](NC(C)=O)C3)nc3cc(OC)c(OC)cc23)cc1OC	82128600	ZTNBMONZOHLPBS-SFHVURJKSA-N	495.580	3.034	0	1	JGAF	
CCCCCNC(=O)N1CCC(N2CCC[C@H](C(=O)N3CCN(c4cccc(C)n4)CC3)C2)CC1	89454859	LDYUDYIFJCMNOS-QHCPKHFHSA-N	484.689	3.115	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4OC)cc3C(=O)N2C)O1	95888212	JJYNCQZLHYPURO-LLBVYWAGSA-N	496.564	3.246	0	1	JGAF	
CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1	95899232	VKCFDPYGFDYBIC-IECBHUPTSA-N	484.609	3.428	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccnc1	95899960	KHTXJSOYOADPSJ-LFSKCEFNSA-N	488.544	3.427	0	1	JGAF	
O=C(Nc1cccc(F)c1)N[C@@H]1CC[C@@H](CCn2cc(Cc3ccccc3)nn2)O[C@@H]1CO	95906371	AQPUZBJJAOCEFA-YTFSRNRJSA-N	453.518	3.128	0	1	JGAF	
CCc1cc(-c2noc(-c3cc(C4CCCC4)cc(C)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	103244022	AIWOXWLEMBDTHH-QFIPXVFZSA-N	494.592	3.484	0	1	JGAF	
Cc1csc([C@](C)(O)c2nnc(NC[C@H]3CN(Cc4c(F)cccc4F)C(=O)O3)s2)n1	103283542	CYBRTJWKDSMQDV-WLRWDXFRSA-N	467.523	3.270	0	1	JGAF	
NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1	169701534	FBDOWURNGYMLPJ-IBGZPJMESA-N	455.898	3.430	0	1	JGAF	
Cc1ccc(N2CC(=O)[C@H](C(=O)Nc3ccc(OCCCCCCCn4cnnn4)cc3)C2=O)cc1	169717310	SLTJJXZBCKEMJD-XMMPIXPASA-N	490.564	3.182	0	1	JGAF	
COc1ccccc1N1CCN([C@@H](C)CCN2C(=O)N[C@H]3c4ccccc4S[C@H]3C2=O)CC1	195170019	NZIVADKFVXKLKM-PDIWNELESA-N	466.607	3.363	0	1	JGAF	
COC[C@@H](C)Nc1ncc2ccc(C(=O)N[C@@H](c3ccc(OC)c(F)c3)c3cnn(C)c3)cc2n1	205050493	SDQXEJRRVDXOKT-CMJOXMDJSA-N	478.528	3.477	0	1	JGAF	
NC(=O)COc1cc(F)ccc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12	225122970	QPNFLHSRHQUABB-UHFFFAOYSA-N	458.496	3.162	0	1	JGAF	
COc1cc([C@H]2c3cc4c(cc3C[C@@H](COC(C)=O)[C@@H]2COC(C)=O)OCO4)cc(OC)c1O	238754494	GLRUMQMKXILLFB-KDLAUNOPSA-N	472.490	3.185	0	1	JGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C	299884598	UCGPMFCPODRVKB-SPEDKVCISA-N	493.048	3.156	0	1	JGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc4cn[nH]c4cc3[nH]2)c1	586943611	AUWCGYUBFNJFES-UHFFFAOYSA-N	472.958	3.050	0	1	JGAF	
COc1cc2nc([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)[nH]c2cc1OC	586952779	LJCCLPONAXKZKO-SFHVURJKSA-N	490.582	3.433	0	1	JGAF	
CCOC(=O)c1nnn(Cc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1C(=O)OCC	586988478	SJTOKUPLKZUZDR-UHFFFAOYSA-N	472.457	3.145	0	1	JGAF	
C[C@]1(c2ccc(S(=O)(=O)NCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587369196	FAARLGLSHILTQM-ISKFKSNPSA-N	485.489	3.169	0	1	JGAF	
CCOC(=O)[C@@H]1CC(=O)[C@H](C(=O)C2CC2)[C@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12	587792656	BRFIRQCCNROAGS-GPHZPHAISA-N	466.347	3.455	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(S(=O)(=O)N3CCOCC3)c2)N1	587843029	XXBAHEKUXZBYGO-LHSJRXKWSA-N	483.403	3.407	0	1	JGAF	
COc1ccc2c(c1OC)[C@@](CCC(=O)O)(c1ccc3c(c1)N(C)C(=O)CO3)N(C)[C@H](C)C2	962563096	FIXMUQMDORDHPX-SGANQWHYSA-N	454.523	3.044	0	1	JGAF	
O=C(c1cc(F)ccc1-c1ncccn1)N1CCCO[C@@H]1Cc1cnn(-c2ccc(F)cn2)c1	1772590042	HVYGOEAVNOYJPX-JOCHJYFZSA-N	462.460	3.434	0	1	JGAF	
Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NCc1ccccc1[C@@H](O)CO	1772593247	XKMLPCCJHUTNKX-NRFANRHFSA-N	467.472	3.456	0	1	JGAF	
COCC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1	1772603561	WIDYNDYFLUIBHH-UHFFFAOYSA-N	475.540	3.154	0	1	JGAF	
O=C(COC(=O)Cc1ccccc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	12988776	KYIPLEGZQGDXPM-UHFFFAOYSA-N	450.944	3.239	0	3	JGAF	
CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C(C)(C)C)cc1	61949168	NAYRBBVWPBBAQO-CPVANYHMSA-N	487.600	3.231	0	3	JGAF	
Cc1cccc(COc2ccc(C(=O)[C@H]3C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccncc3)cc2)c1	2253442	WYMDLTLBKOQWKS-LOSJGSFVSA-N	471.557	3.482	0	1	JGAF	
COc1cccc([C@@]2(CC(=O)N3CCC(c4nc5ccccc5o4)CC3)CC(=O)N(C)C2=O)c1	12028646	GGJZVEAJVVJIJA-SANMLTNESA-N	461.518	3.259	0	1	JGAF	
CCc1cc(Nc2cc(=O)n(CCCCNS(=O)(=O)c3ccc(C)cc3)c(=O)[nH]2)ccc1C	13674995	HKGUXFRJPYFCRM-UHFFFAOYSA-N	470.595	3.218	0	1	JGAF	
CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1	14974816	POHJRGFOMQYAJC-UHFFFAOYSA-N	456.930	3.390	0	1	JGAF	
CC(C)c1csc(CCc2ccn3c(=O)c(CCC(=O)O)c(N4CCC[C@H](O)C4)nc3c2)n1	27552666	KUZVXGRGSDWJFN-KRWDZBQOSA-N	470.595	3.038	0	1	JGAF	
O=C(O)c1cn(C2CC2)c2nc(N3CCC[C@H]3Cn3cc(Cc4ccccc4)nn3)c(F)cc2c1=O	43121174	UZVPJPFKOORHFS-IBGZPJMESA-N	488.523	3.420	0	1	JGAF	
O=C(Nc1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)c1cc2cccnc2[nH]1	66076163	WJAJCALRABXWDF-UHFFFAOYSA-N	461.547	3.326	0	1	JGAF	
CCCCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccc(Cl)cc2)n1	82084233	KBNVJIFGTMQENK-INIZCTEOSA-N	469.032	3.305	0	1	JGAF	
CCNc1nc(N2CCN(C(=O)CCOc3ccc(F)cc3)CC2)nc2cc(OC)c(OC)cc12	82118354	HHKWJELOIZSHBZ-UHFFFAOYSA-N	483.544	3.336	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)Cc2ccccc2OC)C1	82199439	SLXYBCAGZUVYSZ-ZEQRLZLVSA-N	498.620	3.400	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCc4ccccc43)N(C(=O)c3cnccn3)C2)c1	82220688	FSCCSWJHIDVPBP-GZGNHOFSSA-N	472.545	3.089	0	1	JGAF	
O=C(Cc1cn2cc(Cl)ccc2n1)N1CCC2(CC1)CN(Cc1ccc(-n3nccn3)cc1)C2	84759217	DCLQMFDFJZLAQH-UHFFFAOYSA-N	475.984	3.236	0	1	JGAF	
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@H]2[C@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	95635968	IXVMHGVQKLDRKH-RJXQSHAESA-N	480.686	3.390	0	1	JGAF	in-vitro
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccncc1)CC31CN(C(=O)C2CCC2)C1	95665879	IHEKSZMIXTUSNE-QHCPKHFHSA-N	460.578	3.011	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95687699	AKGRYRXGPVSFRJ-GGUMNFRJSA-N	467.566	3.291	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)c2ccccc2F)C[C@H]1C	95687922	DFCMSWJXCQWVKL-OJLQRUNKSA-N	485.556	3.431	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(Cc2ccccc2)C[C@H]1C	95688143	WJBWAEMDDWABOV-IMWIBFENSA-N	489.638	3.064	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95689258	SPZGDJFWGCVUSP-WOGXIUBCSA-N	485.556	3.431	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95710098	JFHVJEMAJAKKSY-GSHUGGBRSA-N	478.586	3.130	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CC3)CC[C@@H]21	95893119	OPKRVFTXMKZUJR-RRPUWOKSSA-N	484.597	3.048	0	1	JGAF	
CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ncc(C(F)(F)F)cn1	146050801	LFJLCHJDQKMYEE-XJKSGUPXSA-N	465.476	3.333	0	1	JGAF	
COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCC(=O)O)CC2	169329128	GMHVUEHDHBNURL-HNNXBMFYSA-N	491.924	3.370	0	1	JGAF	
Cc1cnc(-c2cc(N3CCn4cc(C(=O)N5CCC(O)CC5)nc4C3)ncc2Cl)c(C)c1	169342744	FKALEJGAFADACH-UHFFFAOYSA-N	466.973	3.227	0	1	JGAF	
O=C(CCc1ccccc1)N[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	169692975	SODRQESUEWMWQE-WNFHYSIISA-N	474.601	3.074	0	1	JGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1NC(=O)OCC(F)(F)F	199439183	XXCPJJQJARHEIY-UHFFFAOYSA-N	476.394	3.351	0	1	JGAF	
Cc1ccc([C@@H](Nc2c(Nc3cccc(C(=O)N4CCCC4)c3O)c(=O)c2=O)C2(C)COC2)o1	207330261	LWAYZIXMFPORDQ-HSZRJFAPSA-N	465.506	3.059	0	1	JGAF	
COc1cc2c(N)nc(N3CCN(C(=O)c4cc5cc(F)cc(F)c5[nH]4)CC3)nc2c(F)c1OC	210852421	NEVVESYXCAOSBP-UHFFFAOYSA-N	486.454	3.090	0	1	JGAF	
O=C(c1cccc(F)c1-c1ncccn1)N1[C@H]2CC[C@H]1[C@@H](N=c1cnc(C(F)(F)F)c[nH]1)C2	473179531	NWUAUSABGZEYEW-RCBQFDQVSA-N	458.419	3.371	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)ncc3[nH]2)C(C)C)cc1	586932703	IUOJJKWSUIJAAN-GOSISDBHSA-N	480.388	3.032	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)c(F)c(F)c3[nH]2)[C@@H](C)O)cc1	586939823	XIUNJVLAJJPRIJ-ANRSDYALSA-N	476.299	3.013	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c2c1	587017618	OAKSTQIWPXJQQK-UHFFFAOYSA-N	456.549	3.299	0	1	JGAF	
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587657141	WXEGZCNSHGDFRZ-QFIPXVFZSA-N	463.440	3.435	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1	587841200	QNSLRAXHECFAGQ-SPLOXXLWSA-N	483.403	3.407	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cc1csc(N2CCOCC2)n1	587869670	PGZJILJCEZHIBB-UHFFFAOYSA-N	453.446	3.149	0	1	JGAF	
CN1C(=O)[C@@H](NC(=O)c2cc(Cc3cccc(C4(C(F)(F)F)N=N4)c3)[nH]n2)COc2ccccc21	653739206	ZMNTWFPENWVBQI-KRWDZBQOSA-N	484.438	3.335	0	1	JGAF	
CCOC(=O)C(=O)C[C@@]1(c2ccccc2F)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12	962660209	GKCVYHXXHPHKHU-UIOOFZCWSA-N	464.493	3.238	0	1	JGAF	
CCCCCC[C@H](CCCCC[C@@H](O)C(N)=O)NC(=O)[C@@H]1CC=CN1C(=O)c1ccccc1O	1857598170	OHKJKUZHOTUCCC-UNWVZKJWSA-N	473.614	3.372	0	1	JGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cccc(C(=O)O)c2C)n1)[C@@H](CC)N(O)C=O	1857621052	YFAODQQGKDQVAF-NFBKMPQASA-N	498.580	3.381	0	1	JGAF	
COc1cc2c(cc1OC)CN(CCn1cc(CNc3ccccc3C(=O)NCC(C)C)nn1)CC2	1857757517	VXNFDSIBHCUSFC-UHFFFAOYSA-N	492.624	3.352	0	1	JGAF	
C[C@@H]1C(=O)O[C@H](c2cc(O)cc(O)c2)[C@H](C)[C@H](Nc2ccccc2O)[C@H](C)C(=O)[C@H](C)[C@@H]1O	2356506796	PUFJWNRDGMBDGV-WOIKKRGBSA-N	457.523	3.356	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NC[C@H]3COc4ccccc4O3)c(C)c2c1	2459886	QBLMOMSPAGSDFK-INIZCTEOSA-N	458.536	3.342	0	3	JGAF	
O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1cccc(C(F)(F)F)c1	4077804	IQWKYWGDDRPBPU-UHFFFAOYSA-N	469.441	3.037	0	3	JGAF	aggregator
COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccco4)CC(=O)N23)cc1	15955942	VXLSQCFMEDLIKE-RDGATRHJSA-N	469.497	3.433	0	1	JGAF	biogenic
CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@@H](OC(=O)Nc5ccsc5)CO[C@H]43)n2)cc1	25430562	YLHSYFLIFASNLJ-IVAOSVALSA-N	467.551	3.467	0	1	JGAF	biogenic
O=C(O)CN1C(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21	26375524	CTAHPXXZSACISG-DEOSSOPVSA-N	452.470	3.193	0	1	JGAF	
CCn1nnc(C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)=C(c2ccc(F)cc2)c2ccc(F)cc2)n1	26823476	NEAHCMMTZXVNNI-XICOBVEKSA-N	470.476	3.073	0	1	JGAF	
CC(C)CCn1c(CN2C(=O)N(CC(=O)O)S(=O)(=O)c3ccccc32)nc2ccccc21	28824567	YTBASXLBFUYIML-UHFFFAOYSA-N	456.524	3.298	0	1	JGAF	
COCCOC(=O)/N=c1/[nH]c2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1	35998810	ZDOGYUICZOIXQX-SANMLTNESA-N	472.501	3.029	0	1	JGAF	
CCCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1	73141612	WSRPAVGYKVKAEU-UHFFFAOYSA-N	489.527	3.000	0	1	JGAF	
Cc1cc(S(=O)(=O)C2CCCC2)cc(=O)n1[C@H](C[C@@H]1CCCCO1)C(=O)Nc1nccs1	95604164	HCVHVRCQVFIMNC-QFBILLFUSA-N	479.624	3.469	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccn1)[C@@H](C)CO2	95688248	CVXZYPWLHKSGAR-AXHZCLLHSA-N	468.598	3.436	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1cncnc1)[C@H](C)CO2	95688739	LZTQTXILMDYHIK-XLNZFTOWSA-N	498.628	3.014	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(-c3cccc(F)c3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95818602	HCKACQYZBWWYIS-JKSBSHDWSA-N	472.561	3.158	0	1	JGAF	
CCC(=O)N1CCC2(CC1)CN(CC1CCOCC1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	95868599	KGNAXROHCOCQSE-QHCPKHFHSA-N	469.626	3.233	0	1	JGAF	
Cc1cc(C)cc(CC(=O)N2CC[C@]2(C)C(=O)N(CCC(N)=O)Cc2ccc(Cl)cc2)c1	205413315	HWZHNAOPOQCYSL-RUZDIDTESA-N	455.986	3.395	0	1	JGAF	
CN1C(N)=N[C@](C)(c2sc(-c3cccc(-c4nnc(C5CC5)o4)c3)cc2F)CS1(=O)=O	219675266	GEEDGUFXLZCPST-FQEVSTJZSA-N	461.544	3.287	0	1	JGAF	
COc1cccc(OCCOc2ccc3c(c2)CCn2c-3cc(OC[C@H]3CCCO3)nc2=O)c1	219741341	MNQAXHOFDACTBQ-JOCHJYFZSA-N	464.518	3.491	0	1	JGAF	
CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1-c1nnc(N2CCN(CCO)CC2)o1	223465418	VGIFSOHWEZBPTL-UHFFFAOYSA-N	480.598	3.420	0	1	JGAF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](O)C[C@H](C)[C@]13C[C@H](C[C@H]2OC(=O)c1ccccc1)C(C)(C)O3	238756762	CEMBNJZUXWTPEZ-ZUEPEPMWSA-N	474.550	3.052	0	1	JGAF	
COC(=O)C[C@@H]1c2c(ccc3c2C(=O)C(=O)N3C)-c2ccccc2N1S(=O)(=O)c1ccccc1	299861204	KXFMSZOKSZFGLG-HXUWFJFHSA-N	476.510	3.326	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@H](C)CC)N(C(=O)/C=C/c2ccccc2OCC)C1	299875881	DQTCIANBAPTHDK-PNLPOVJOSA-N	460.615	3.408	0	1	JGAF	
COC(=O)c1ccc(C(=O)Nc2cc(F)c(F)c([C@]3(C(F)F)NC(=N)O[C@H]4C[C@H]43)c2)cc1	473194365	ANTRSKCSPYUHFS-PYDTXJQDSA-N	451.376	3.407	0	1	JGAF	
Cn1nc(C(=O)O)c(I)c1-c1nc2cnc(C(F)(F)C(F)(F)F)cc2[nH]1	587179637	DCRCLOMZAIHHHW-UHFFFAOYSA-N	487.126	3.315	0	1	JGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5ccc(CC(=O)O)c(N)c5)[nH]c4c3)cc2)CC1	587248987	DMKNDWAOXHXZAH-UHFFFAOYSA-N	498.587	3.439	0	1	JGAF	
COCCCNC(=O)C1=C(N)Oc2ccccc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587758576	YGBSJMLFRQINBY-ZLOXQWCVSA-N	490.373	3.081	0	1	JGAF	
COc1ccc([C@@]2(C)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c(F)c1	963685117	FUSQLIIJZWCJNX-DPZBCOQUSA-N	478.520	3.130	0	1	JGAF	
N=c1[nH]cnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(C(F)(F)F)cn5)cc4)c12)COC3	1857596494	PNABENBGOCOVDT-UHFFFAOYSA-N	454.412	3.458	0	1	JGAF	
C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccccc4)n(C)nc3c2=O)CC1)c1ccccc1	1857648716	XARMGQZVMSMTHK-HXUWFJFHSA-N	485.588	3.344	0	1	JGAF	
CC(C)[C@@H](O)[C@@H](O)C[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356431741	CMQFLGLLNCCPHC-YCMURQDCSA-N	452.676	3.352	0	1	JGAF	
O=c1[nH]c2c(O)ccc(CCNCCCS(=O)(=O)CCSCCc3ccccc3)c2s1	13524373	ZZFHFRRXMNLMHJ-UHFFFAOYSA-N	480.677	3.208	0	1	JGAF	
COc1cc([C@H](OC(C)=O)[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1OC	14676611	UECPLTGUDPDDQM-SSKFGXFMSA-N	488.489	3.086	0	1	JGAF	biogenic
COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)c4ccncc4)C[C@@H]2C(=O)N3)c(OC)c1	25200727	YEXWFEMBGRTRFH-WZONZLPQSA-N	486.528	3.121	0	1	JGAF	biogenic
O=C(N[C@@H]1CCCN(Cc2ccccc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1	28824298	SKPDHQNPFUGYON-HSZRJFAPSA-N	461.566	3.399	0	1	JGAF	
Cn1c(=O)c(CCO)c(-c2cc(Cl)cc(C[C@H](O)CO)c2O)c2cc(C(F)(F)F)ccc21	35259913	IIENNQUWTGVHBP-AWEZNQCLSA-N	471.859	3.014	0	1	JGAF	
O=C(O[C@@H]1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1cccc(I)c1	40465409	OEZNQVBGZRHLBW-TZIWHRDSSA-N	463.315	3.165	0	1	JGAF	
CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(c2ccncn2)CC1	84382964	YXKFRKLLGYRRFV-QGZVFWFLSA-N	452.534	3.164	0	1	JGAF	
COc1nc(Cl)nc(C)c1Nc1nc(Br)cn([C@@H](COCCF)C2CC2)c1=O	95601516	TZLPACCLUOKXCP-NSHDSACASA-N	476.734	3.447	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)Cc1ccccn1)[C@H](C)CO2	95680311	LDJBOXMSXRGFBX-GLDPYIMESA-N	496.608	3.005	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95689282	ZWIPCDYWVZDKTM-XFAGBWLFSA-N	488.629	3.493	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C	95690000	SZRRAHWFAJRXLY-IXFSTUDKSA-N	488.629	3.349	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCC(F)(F)F)C[C@@H](C)[C@H](OC)CN(C)C2=O	95691738	KMNKNOWYKUKVAH-JXXFODFXSA-N	489.535	3.030	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3cccc(F)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95711048	VVZJWMVOHQOHJK-JKSBSHDWSA-N	478.586	3.130	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccn1)C[C@H](C)[C@H](OC)CN(C)C2=O	95865056	HPGQIGUDQFUDBC-IUKKYPGJSA-N	482.581	3.077	0	1	JGAF	
O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(-c3ccccc3F)nn2)O[C@H]1CO)c1ccc(Cl)cc1	95905347	PQKIHNOMMVECTF-BUKVSMQUSA-N	494.976	3.015	0	1	JGAF	
COc1cc(Br)cnc1C(=O)Nc1cc([C@]2(C(F)F)COCC(N)=N2)c(F)cc1F	113660602	RGXSGRWMMFLKAG-SFHVURJKSA-N	491.239	3.231	0	1	JGAF	
Cn1c(=O)c2c(CC(=O)Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)cs3)coc2n(C)c1=O	139024929	XYLQLKFUIGUGMF-UHFFFAOYSA-N	482.415	3.293	0	1	JGAF	
O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1ccccc1F)c1ccc2ccccc2c1	211945459	LBQSIPCBXOZFAU-UHFFFAOYSA-N	460.553	3.133	0	1	JGAF	
Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(C(F)(F)F)c3)[C@@H](c3cccnc3)C2)c1	225923234	CEXHRJBERMDZKE-QZTJIDSGSA-N	451.474	3.103	0	1	JGAF	
CC[C@H]1O[C@]2(C)[C@@H](O)[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)O[C@@]1(C)[C@H]2OC(C)=O	238742874	QXCOFYWOWZJFEA-RILYHVQISA-N	460.523	3.100	0	1	JGAF	
C[C@@]12C[C@@H](c3ccc(NC(=O)c4ncc(C#N)[nH]4)c(C4=CCCCC4)n3)C[C@@](C)(O1)[C@@H](O)[C@H]2O	261094992	FFHAUJKTAWRKHY-MCJCNDKISA-N	463.538	3.033	0	1	JGAF	
CC(=O)N1CC(n2nc(C)c3c2C(=O)N(c2cc(C)c(=O)n(C)c2)[C@@H]3c2ccc(Cl)cc2)C1	261152286	PEROKLOUIURSIS-OAQYLSRUSA-N	465.941	3.005	0	1	JGAF	
O=C(NCc1ccc(C(F)(F)F)cc1)c1cn2cc(-c3cnn(CCN4CCOCC4)c3)ccc2n1	299826102	XJDWETFWYSOXMV-UHFFFAOYSA-N	498.509	3.479	0	1	JGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)COc2ccc3cc[nH]c3c2)cc1OC	299829498	JZQJQGHBASOMFK-GOSISDBHSA-N	462.568	3.272	0	1	JGAF	
COc1ccc(COc2ccc(Cn3c(=N)[nH]c4cc(-c5cnn(C)c5)cnc43)cc2OC)cn1	473215488	QHFNVZMOKIFBBE-UHFFFAOYSA-N	471.521	3.284	0	1	JGAF	
O=C(O)c1cc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2cc1F	586944442	VRUCXRADCCYEOL-UHFFFAOYSA-N	494.932	3.011	0	1	JGAF	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1	587231591	YTBUVLBKBZVNFK-ROUUACIJSA-N	486.594	3.409	0	1	JGAF	
O=C1c2ccc(O)cc2O[C@]2(CCCC[C@H]2N2CCS(=O)(=O)CC2)[C@H]1c1ccc(F)cc1	587375596	MZXFYCBUJXGIST-GPXNEJASSA-N	459.539	3.302	0	1	JGAF	
CN1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2S(C)(=O)=O)CC1	587606942	JZGWTOIIRJEJSH-JYFHCDHNSA-N	494.569	3.250	0	1	JGAF	
COc1ccc(/C=C/C(=O)N[C@@H](COC(=O)c2ccccc2)C(=O)NC2CCCCC2)cc1	653795607	DGJMCWSTBJPVEB-IOUNIBQOSA-N	450.535	3.499	0	1	JGAF	
COc1cccc2c1N(C)C=C(C(=O)O)[C@@]21c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963135764	FYGZXFXMUVAQFK-NPMXOYFQSA-N	487.534	3.060	0	1	JGAF	
CN1CCN(Cc2ccccc2[C@]2(C3CC3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)CC1	963227917	HNUJHPZTPCEBKS-IAPPQJPRSA-N	456.590	3.235	0	1	JGAF	
CCN(CC)[C@@H](C)CNC(=O)c1cc(NCCO)nc(-c2cnn3ccc(-c4cccs4)nc23)c1	1857642637	GDPJYKAZPVTGDH-KRWDZBQOSA-N	493.637	3.384	0	1	JGAF	
CCn1c(C(=O)NCC(C)(C)O)ccc1C(CC)(CC)c1ccc(OC[C@H](O)CO)c(C)c1	1857651472	ORDBSJFARHDMKU-HXUWFJFHSA-N	460.615	3.155	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(=N)[nH]c1	2356353453	OSHPNEMNSMCNSV-RLWLMLJZSA-N	480.517	3.003	0	1	JGAF	
c1cc2c(cc1[C@@H]1OC[C@@H]3[C@H](O[C@@H]4OC[C@H]5[C@H]4CO[C@H]5c4ccc5c(c4)OCO5)OC[C@@H]13)OCO2	2356462902	IQECZXIWZWURLO-GTJRBITLSA-N	482.485	3.181	0	1	JGAF	
COc1cc2c(cc1OC)[C@@H](C(=O)N1CCN(c3ccccn3)CC1)[C@H](c1cccs1)N(C)C2=O	4034575	BOQOLSYFGOITFG-RPWUZVMVSA-N	492.601	3.420	0	3	JGAF	
O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)c1cc(Cl)cc(Cl)c1	95598722	DOQFJJOYHUUDAI-DFQSSKMNSA-N	487.405	3.000	0	3	JGAF	
C[C@H](O)c1cc2c(cc1NC(=O)C1=CNN3C1=N[C@@H](c1ccco1)C[C@@H]3C(F)(F)F)OCO2	104013015	LEVPIBMITIWSLG-DGVXXNCNSA-N	464.400	3.179	0	3	JGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C=CC1=O)C2	28229268	WOXTULNHNGBGSH-SBQVMTCPSA-N	482.646	3.416	0	1	JGAF	
O=C(O)CCc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1	29129220	MVWKPDGUKRJCQU-HXUWFJFHSA-N	464.971	3.217	0	1	JGAF	
COc1ccc2c(c1)CCN1C(=O)[C@@H]3CCC[C@H]([C@@H]21)N3S(=O)(=O)Nc1cc(F)c(F)cc1F	34312659	MGHRYTFHGHZSPC-QHAWAJNXSA-N	481.496	3.132	0	1	JGAF	
O=C(NCc1ccc(-c2cscn2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1	71334773	BPPYDGBKCQJTDJ-YPAWHYETSA-N	485.993	3.165	0	1	JGAF	
CC(C)[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)NCCCN1CCN(C)CC1	82082441	WSRCMWKRISXVKY-XMMPIXPASA-N	477.609	3.003	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCOc2ccccc2)N(C(=O)c2cccnc2SC)C1	82199509	RHIUMPGTXPGDSZ-PZJWPPBQSA-N	457.596	3.399	0	1	JGAF	
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cc(=O)[nH]c2ccccc12	95562981	MAWNODXTLNGOAA-OAHLLOKOSA-N	490.387	3.469	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95692434	BBRWISDMGXAAHU-RRQZXNHTSA-N	481.593	3.220	0	1	JGAF	
O=C(NC1CCCC1)[C@H]1[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1	95879100	IREAIDCZFLFYLE-VLYJIQRVSA-N	451.611	3.238	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@H]21	95892106	YQKQVGSXJQSTBB-GZGNHOFSSA-N	491.588	3.307	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](C)CCc3ccccc3)N(C(=O)c3cnccn3)C2)c1	104609839	JNKYCSAWPCYKAG-RJWMVNQGSA-N	488.588	3.423	0	1	JGAF	
O=S(=O)(NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)[C@@H]1CCNC1	114980926	RYAARGWQEZMYTP-ISKFKSNPSA-N	490.069	3.309	0	1	JGAF	
CCNC(=O)Nc1nc2cc(-c3cnc([C@](C)(O)CO)nc3)cc(-c3ccccn3)c2s1	144687448	UHWWWVTWDYLDSZ-JOCHJYFZSA-N	450.524	3.157	0	1	JGAF	
CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)CC[C@]1(C)NS(C)(=O)=O	146146650	AWCUIJQFLVDGFM-XXBNENTESA-N	455.584	3.009	0	1	JGAF	
CNC(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CCN(C2COC2)CC3)ncc1Cl	299824942	JCWJUWXDVUFQNT-UHFFFAOYSA-N	486.001	3.233	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@@H]2O)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	299880494	MJLFVRLDLQKBST-NMLACTOBSA-N	483.005	3.177	0	1	JGAF	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587846212	UKGJXGUORTXKPG-UYJYQFFCSA-N	456.381	3.385	0	1	JGAF	
Cc1ccc(S(=O)(=O)[C@@H]2CN=C(SCC(=O)Nc3ccccc3C(F)(F)F)NC2=O)c(C)c1	653704237	XOPFQYDVMAQHLG-QGZVFWFLSA-N	499.536	3.322	0	1	JGAF	
O=C(N[C@H](COC(=O)[C@@H](Cc1ccccc1)NC(=O)n1cncn1)Cc1ccccc1)c1ccccc1	653802031	KGCFNBJOORNUDO-LOSJGSFVSA-N	497.555	3.032	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H](c2ccc(C(N)=O)s2)c2[nH]c3ccccc3c2C[C@H]1[C@@H](O)CC(=O)O	963074832	PTDBMEOKGCZZNJ-CKJXQJPGSA-N	485.562	3.415	0	1	JGAF	
Cc1cccc(CCNc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccc(F)c(Cl)c2)CC3)n1	1772576941	CGSHABSVWBEQIV-JOCHJYFZSA-N	484.963	3.428	0	1	JGAF	
CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(OC(F)(F)F)cc2)n1	1857608419	OZFKZRSQOJBXEO-QGZVFWFLSA-N	496.486	3.495	0	1	JGAF	
COC(=O)[C@@H]1[C@H](C)O[C@@]2(O)[C@H]1C=C(C)[C@H](O)C[C@H]1C(C(C)C)=CC(=O)O[C@@]1(C)CC[C@H]2C	2356325031	MOAZJFYORXTOMH-QVZKMYKUSA-N	450.572	3.140	0	1	JGAF	
CCOC(=O)C1=CC(=CCN2C=CNC2)c2c(cc3c(c2OC)[C@@H]2CCC[C@](C)(O)[C@@H]2O3)O1	2356852335	QPKYCDJZUKTYKA-VVHBXYOFSA-N	454.523	3.031	0	1	JGAF	
CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21	2488018	KXDWOVGLBFZSOX-RBBKRZOGSA-N	471.598	3.059	0	1	JGAF	
CN1C(=O)C[C@@]2(C1=O)C(=O)N(Cc1nc3cc(C(F)(F)F)ccc3s1)C(=O)c1ccccc12	3802075	FXTSRBIQKRUXQQ-OAQYLSRUSA-N	473.432	3.124	0	1	JGAF	
COc1ccc(-c2nc(C[S@](=O)CC(=O)N3CCN(Cc4ccccc4)CC3)c(C)o2)cc1OC	20241681	ZXVQDBKQQMNFRQ-PGUFJCEWSA-N	497.617	3.260	0	1	JGAF	
CC(=O)C1=NN(c2cc(F)ccc2F)C[C@]1(CCCN1CCS(=O)(=O)CC1)c1ccccc1	28953419	XTTXOVQPTVWBOC-XMMPIXPASA-N	475.561	3.178	0	1	JGAF	
COC(=O)CCC(=O)O[C@H](C)C[C@H]1CC[C@@H]([C@H](C)Cn2cc(-c3cccc(NC(C)=O)c3)nn2)O1	64527768	DSFDJNCRHRERNO-QWGAEKNKSA-N	486.569	3.362	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CC2CCCC2)CC[C@@H](N[C@@H]2CCOC[C@H]2F)C1	66079469	VXJIPEMFGJBKTM-WSCOWDHUSA-N	463.638	3.290	0	1	JGAF	
CC1(C)OC[C@@H]([C@@H](CS(=O)(=O)c2ccc(Oc3cccc(OC(F)(F)F)c3)cc2)NC=O)O1	66122713	FLAHDLZPBKSHRJ-MOPGFXCFSA-N	489.468	3.417	0	1	JGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4cnccn4)C3)nc(NCc3ccccc3)c2cc1OC	82119173	BJPWTAAGBSSYGF-SFHVURJKSA-N	485.548	3.058	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccn1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95688337	HPGQIGUDQFUDBC-PMAPCBKXSA-N	482.581	3.077	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95703066	FNDKWMIANAFXOJ-KGVIQGDOSA-N	454.571	3.020	0	1	JGAF	
COc1cc(NC(=O)N2CCc3nc(-c4ccc(Cl)nc4)nc(O[C@H]4CCOC4)c3C2)ccn1	96168390	OZPYHEOGSYUAKC-INIZCTEOSA-N	482.928	3.354	0	1	JGAF	
CC(C)[C@@H](NC(=O)[C@@H]1CC[C@H](N)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1	96272220	QXDGTGQXDUXRFU-QHCFZIRBSA-N	450.023	3.054	0	1	JGAF	
COc1ccccc1[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H]1N	136176730	GKAWRWZNESUGQH-MAUKXSAKSA-N	455.461	3.253	0	1	JGAF	
C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)N2CC(O)C2)c1-c1ccccc1	146182576	MJMOCBPSVCEKPI-AWEZNQCLSA-N	483.507	3.275	0	1	JGAF	
COc1cc2nc(N3CCN(C)CC3)nc(N[C@H]3CCCN(Cc4ccccc4)C3)c2cc1OC	149480906	MJLCDPRPZKVSMV-NRFANRHFSA-N	476.625	3.475	0	1	JGAF	
COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(-c3ccccc3OCCF)nn1)CC2	169341112	KZMUFANLZLNPIA-UHFFFAOYSA-N	497.571	3.201	0	1	JGAF	
CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3nnc(O)c4ccccc34)c2)c2cncnc21	169707902	ZWBOWMXEMSLNIM-UHFFFAOYSA-N	467.489	3.468	0	1	JGAF	
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC3=CB(O)OC3)S(C)(=O)=O)c(C3CC3)cc12	204856284	HDUOEWFAEVIARD-UHFFFAOYSA-N	498.341	3.218	0	1	JGAF	
CC1(C)CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(CF)n21	208092005	VYOJUDGSTANQRE-UHFFFAOYSA-N	464.476	3.105	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(NCC[C@@H](O)CO)c(-c2ccn[nH]2)c1	224392664	HRCGIGMWWWTIJQ-CQSZACIVSA-N	467.860	3.047	0	1	JGAF	
Cc1ccc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3)c(=O)c2c1	299828963	SOXIKKXMABTAJX-UHFFFAOYSA-N	494.598	3.131	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@@H]4C3(C)C)[nH]c2c1	587238667	FWGKTABNPZJVLG-KFCXZAFISA-N	478.615	3.368	0	1	JGAF	
C[C@@]1(c2ccc(S(=O)(=O)NCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587369198	FAARLGLSHILTQM-UPVQGACJSA-N	485.489	3.169	0	1	JGAF	
COc1ccc(CC(=O)OCC(=O)N=c2c3c([nH]c4ccccc24)CCCC3)c(OC)c1OC	653842811	AYFDPIXHKLCDIY-UHFFFAOYSA-N	464.518	3.286	0	1	JGAF	
CCOC(=O)c1n[nH]cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1	963447598	LENYRNLZZWYEKR-SIKLNZKXSA-N	458.474	3.309	0	1	JGAF	
COC(=O)[C@H]1[C@](C)([C@@H](CCOC(C)=O)C(=O)OC)CC[C@H]2C(=O)O[C@H](c3ccoc3)C[C@]12C	1772590940	ZUNDGGWPEYCOHU-JVFZSLGPSA-N	464.511	3.222	0	1	JGAF	
C[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)N3C[C@H]4COC[C@H]4C3)c2cn1)c1ccc(F)cc1	1772608769	DVFVPUGQVVBYEM-YUELXQCFSA-N	453.478	3.090	0	1	JGAF	
CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)NCCN3CCCC[C@@H]3CC)cc21	61944898	NJILVWPKSFPIED-INIZCTEOSA-N	472.449	3.291	0	3	JGAF	
O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)c1ccc(I)cc1	1582392	BCGKXGQZPPCQNA-AWEZNQCLSA-N	474.092	3.479	0	1	JGAF	
NCCCNCCCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccccc1	13492679	BDPLRFUJKHTNIZ-MHZLTWQESA-N	496.696	3.448	0	1	JGAF	
COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1CN	13529950	NATOOVQHZZEOOZ-UHFFFAOYSA-N	491.573	3.215	0	1	JGAF	
COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc(-n5ccnc5)cc4)CC3)c2c1	13679101	VAEZCFWPDODBFF-UHFFFAOYSA-N	474.565	3.354	0	1	JGAF	
Cc1cccc(N2CCN(C(=O)c3ccc(NC4=N[C@H]5CS(=O)(=O)C[C@@H]5S4)cc3)C[C@H]2C)c1	15941333	GXTRIRGTPOEBOM-WTNAPCKOSA-N	484.647	3.026	0	1	JGAF	
N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)c1	26942040	VIQGIWIWABCQHU-XMMPIXPASA-N	478.618	3.416	0	1	JGAF	
COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3nc4c(cc3C)CCCN4)C2=O)cn1	28372304	MFFQEYPRYVTOOB-FQEVSTJZSA-N	453.543	3.038	0	1	JGAF	
O=c1c(CCO)c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2n1Cc1nnn[nH]1	28523351	SAUCOGITCIJPAS-UHFFFAOYSA-N	465.819	3.143	0	1	JGAF	
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)C(F)(F)F)C(=O)Nc1ccc(C(C)C)cc1	31976679	OSCPPTDAQZTYFO-OALUTQOASA-N	472.552	3.456	0	1	JGAF	in-vitro
O=C(CN1C[C@H]2CCC(=O)Nc3cccc1c32)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21	34662869	ZXGFYYVWZKFRAD-UULLZXFKSA-N	479.540	3.345	0	1	JGAF	in-vivo
Cc1cn([C@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cc(C=O)cc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O	35325200	LSFBCBMXEQIMMD-IMRPPRRUSA-N	476.422	3.143	0	1	JGAF	
O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCC(=O)N1C(=O)C1CCCCC1	40406168	PXISRFQXSJMITK-QFIPXVFZSA-N	475.033	3.066	0	1	JGAF	in-vitro
CCOc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Oc2ccccc2C)CC1	40943193	MCNJORHFJCOYTK-QFIPXVFZSA-N	490.604	3.494	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1	82198722	NDJDZKLYRYWUSO-SQMWVJLWSA-N	498.557	3.277	0	1	JGAF	
O=C(C[C@@H]1CC[C@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95677264	JZSLTRUJUOZFGD-CCDWMCETSA-N	459.546	3.345	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C	95689564	DJUMVAZPGRPTOB-MRUHUIDDSA-N	460.600	3.108	0	1	JGAF	
O=C(NC1Cc2ccccc2C1)[C@H]1[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1	95879175	PBWUUYWZDXLUPM-ANHREMPLSA-N	499.655	3.463	0	1	JGAF	
CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]1N2C(=O)c1ccccc1	95879340	XXOPAQQFRDUIOP-VKEDFQRUSA-N	497.595	3.349	0	1	JGAF	
CO[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO	95899024	PETXHQBGDUFNPW-JBYIUTFZSA-N	481.590	3.012	0	1	JGAF	
O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NC3CCCCC3)O[C@H](CO)[C@@H]1O2	95901343	YJICSJBCLFBOIJ-ZMQLRHKASA-N	479.577	3.096	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95907326	ODZIZKRXUNFMGF-VXNXHJTFSA-N	452.551	3.134	0	1	JGAF	
Cc1noc(C)c1NC(=O)N[C@H]1CC[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@@H]1CO	95908103	PLXQZJRBLQQGKU-FHLIZLRMSA-N	485.368	3.335	0	1	JGAF	
CCOc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3C)CC2)cc2c1O[C@H](C)C(=O)N2	96274095	OHMYSVJORRMTHQ-GOSISDBHSA-N	478.593	3.328	0	1	JGAF	
COc1ccc(C2(F)CCN(C(=O)c3ccc(C)c(NC(=O)N[C@@H]4CCOC4)c3)CC2)nc1	98185855	BLUGHPUKXOWLJS-GOSISDBHSA-N	456.518	3.410	0	1	JGAF	
CC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)cc(C(F)(F)F)c2NC1=O	103298251	FMCMCBJKCFGXPB-UHFFFAOYSA-N	463.384	3.245	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C	104559624	ZEAYBKAIHWPBGY-KMDXXIMOSA-N	474.642	3.327	0	1	JGAF	
Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccnc4-c4ccnn4[C@@H]4CCCCO4)C[C@H]3C2)n1	116821630	AOPDBYZFZMOINE-MZKRTTBSSA-N	473.581	3.259	0	1	JGAF	
CCc1nn2cc(CC(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)nc2s1	169707908	QWQATNPIQNRQOW-UHFFFAOYSA-N	474.550	3.486	0	1	JGAF	
O=c1nc(Nc2cccc(C(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c(=O)n1CCCO	200508033	DOVAEUUVRWPLHI-UHFFFAOYSA-N	454.836	3.252	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(c2cc3cc(N4CCN(S(C)(=O)=O)CC4)ncc3o2)CC1	204940779	VPEJAKZVNBZQJP-UHFFFAOYSA-N	464.588	3.024	0	1	JGAF	
CO[C@H]1CO[C@H](c2c(NC(=O)c3csc(-c4c(F)ccc(F)c4F)n3)cnn2C)CC[C@H]1N	216887619	VNEKRGIKAVDMQT-KCXAZCMYSA-N	481.500	3.407	0	1	JGAF	
CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	299875130	CNJZQVMSPBDRGN-UJUVCNOISA-N	474.514	3.074	0	1	JGAF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc3ncccc3c2[nH]1	586935848	JNQTWGILPXUHAE-GOSISDBHSA-N	478.983	3.219	0	1	JGAF	
CC1=C(c2ccc3nc(Cn4nnc(-c5ccc(C(F)(F)F)cc5)n4)[nH]c3c2)NNC(=O)C1	587114276	QSRCHXBDXGFRNX-UHFFFAOYSA-N	454.416	3.039	0	1	JGAF	
COC(=O)[C@@]1(CC[C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CN(C(=O)OC(C)(C)C)CCC1=O	587434954	COZANSKROREHRT-PLZPTFKGSA-N	487.549	3.351	0	1	JGAF	
COC(=O)[C@]1(O)Cc2cc(Cl)ccc2[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	587692173	AKQXOQRJMSPCJV-BHHOUSDISA-N	454.723	3.480	0	1	JGAF	
Cc1nn(CCS(C)(=O)=O)c(C)c1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587847667	GSMKZAYTDSNCQH-NSPYISDASA-N	458.397	3.244	0	1	JGAF	
CCOC(=O)C1=CN(CCF)c2c(cc(F)c(F)c2F)[C@]12NCCc1ccc(C(=O)N(C)C)cc12	962930499	YDJZRMRUMQRBIT-VWLOTQADSA-N	491.485	3.432	0	1	JGAF	
C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3coc(CC(F)(F)F)n3)cs2)CO1	1772618185	MXMJZWBLZHRJJU-BEPCFFQHSA-N	461.491	3.380	0	1	JGAF	
CN(C)CCC(=O)N1CCc2[nH]c3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn3c2C1	1772648132	MXACLAMTPQGDMN-UHFFFAOYSA-N	472.549	3.057	0	1	JGAF	
NS(=O)(=O)c1cc(NC(=O)Cc2ccc(F)cc2Cl)ccc1OCC1CCOCC1	1857544969	RPCXCLFRYLHSBT-UHFFFAOYSA-N	456.923	3.113	0	1	JGAF	
C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@H]2C=C[C@H]3[N@]1[C@@]3(O)[C@@H]2[C@@H]1C[C@H]2CC[C@H]3CCC[C@@]34[C@@H](O)C[C@H]2[C@H]4N1	2356381554	QQELJGNZKMHFMU-RQTZFHBXSA-N	474.645	3.468	0	1	JGAF	
C[C@@H]1CC2=C3C1=C[C@]1(C)C[C@H](O)[C@](C)(C[C@H](O)[C@H](O)[C@](C)(O)CO)[C@H]1[C@@H]3CCC2=CCl	2356472738	HHVGBLVBIJTWJG-FFPWAJCLSA-N	453.019	3.044	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@H]2C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O	2356567459	URWRDOZLVNFETF-NMMKJABZSA-N	486.561	3.127	0	1	JGAF	
CC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3Nc2nccc(-c3ccco3)n2)c1	2356832968	IECQDQHXLONTHA-CWJKEVGVSA-N	450.451	3.135	0	1	JGAF	
CCc1nc2ccc(C(=O)NCCOc3ccc(OC)cc3)cn2c1N(CC)CCN(C)C	61907432	NIBFECUXYCATOJ-UHFFFAOYSA-N	453.587	3.102	0	3	JGAF	
O=C1NCCOC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H]1CC(=O)N(CCO)Cc1ccccc1	61948355	XZBPAIHDGFOOHV-QSPVAPTDSA-N	496.579	3.021	0	3	JGAF	
Cc1c(CNC(=O)C2=C(Cl)C3=N[C@H](c4ccccc4)C[C@H](C(F)(F)F)N3N2)cnn1C	104009778	DBQGCNQXDAALSM-LSDHHAIUSA-N	452.868	3.090	0	3	JGAF	
CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN2CCCC2=O)c1	4044170	QGSHYLBTHKXYEC-AZGAKELHSA-N	478.593	3.372	0	1	JGAF	
COC(=O)C[C@@H](NC(=O)OCc1ccccc1)[C@H](C(=O)OCc1ccccc1)C(C)(OC)OC	5835574	AYSMXTMZYGAXMX-IFMALSPDSA-N	473.522	3.213	0	1	JGAF	
CS(=O)(=O)c1ccc(S(=O)(=O)NCCCC[C@@H](CCCc2cccnc2)CCC(=O)O)cc1	13730366	OAXBBGNNHAZHGP-IBGZPJMESA-N	496.651	3.438	0	1	JGAF	
Cc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccnc4ccccc24)CC3)c(C)c1	19839114	JKDYGEVHKOGPPS-UHFFFAOYSA-N	454.578	3.474	0	1	JGAF	
CCN(CC)CCN[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3	26735914	FZNHASOXRIWQTP-LVEBQJTPSA-N	498.576	3.045	0	1	JGAF	
COc1ccc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c(OC)c1	26821104	NVONZDIGDZLDEV-QPPBQGQZSA-N	486.590	3.388	0	1	JGAF	
CC(C)(C)c1ccc(C(=O)N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	40764037	IHBXTTGMXFJCRX-AREMUKBSSA-N	483.563	3.200	0	1	JGAF	
O[C@@H]1[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@@H](n2cnc3cncnc32)[C@@H]1O	44053446	KINPRKDRDWYPMY-IYUNARRTSA-N	494.551	3.454	0	1	JGAF	
CN1CCN(c2ccc(-c3cnc4c(c3)N(C(=O)Cc3cc(F)ccc3F)CCN4)cn2)CC1	49918323	KQHZKGFXGHLLNY-UHFFFAOYSA-N	464.520	3.175	0	1	JGAF	
CC(C)N(Cc1cn(Cc2cccc(F)c2)nn1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	64415686	FMZKDIZLKBRVME-DEOSSOPVSA-N	485.514	3.134	0	1	JGAF	
COc1cc2c(=O)c(C(=O)c3ccc(C)cc3)cn(Cc3ccc(S(N)(=O)=O)cc3)c2cc1OC	66105141	HFBNLGHBUKKOSC-UHFFFAOYSA-N	492.553	3.254	0	1	JGAF	
O=C(NCc1ccc(-c2nccs2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@H]1c1cccc(Cl)c1	71341621	UPMBREJNUQUXSR-PWRODBHTSA-N	485.993	3.165	0	1	JGAF	
CN(C)CCOCCOC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1	82085563	ZLFNQOKHFUIMTE-QFIPXVFZSA-N	451.523	3.221	0	1	JGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1[C@H](C)CC	82236099	VDHPFPLRLFZUDZ-DKLXNKCPSA-N	486.657	3.057	0	1	JGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C	82236373	ZXHHUKLVQYEHKT-CJFMBICVSA-N	494.636	3.410	0	1	JGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@@H](C)CC	82236732	DKEWCFUNFQHJQT-UCNVEGJOSA-N	493.048	3.156	0	1	JGAF	
CC1(C)C=COc2c(ccc3c2NC(=O)[C@@]32C(C)(C)C[C@@H]3C[C@]45CCCCN4C[C@@]32NC5=O)O1	86028248	RGBMEWKGAWCLSR-SGMDLNNGSA-N	463.578	3.483	0	1	JGAF	
CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]1C	95687487	JUUMRWFYEIYVNC-IECBHUPTSA-N	475.630	3.268	0	1	JGAF	
CCC(=O)N1CC2(CCN(Cc3nccs3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	95864755	ZMVHINHBOLYXGX-HXUWFJFHSA-N	468.623	3.463	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(C(=O)CC2CC2)C1	95868592	LOWWVZVLBCJVTM-QFIPXVFZSA-N	477.536	3.385	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C)CC31CCN(C(=O)Nc2c(C)noc2C)CC1	95868617	XPFALIQJCJQKPN-LJQANCHMSA-N	453.543	3.326	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95892270	ZFHJCXHZQGMPIN-CNDZOEFASA-N	487.503	3.124	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2C[C@H]3CN(c4ccc(OC(F)(F)F)cc4)C(=O)N3C2)cc1	96168531	VFHKMAGTHRKEBZ-ZBFHGGJFSA-N	455.458	3.255	0	1	JGAF	
CCNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)[C@H](C)O4)CC2)c(Cl)c1	96274137	QCGWNEQSRDSVJS-INIZCTEOSA-N	456.974	3.440	0	1	JGAF	
CCCCNC(=O)c1onc(CS(=O)(=O)c2ccc(Cl)cc2)c1C(=O)NCCCC	103211348	ISDRBPMWHFOYQT-UHFFFAOYSA-N	455.964	3.362	0	1	JGAF	
COc1ccc(CCN2C(=O)N(c3cnn(Cc4c(C)noc4C)c3)C(=O)C2(C)C)cc1OC	116673814	VDXRABIVLDKZMG-UHFFFAOYSA-N	467.526	3.343	0	1	JGAF	
CN[C@@H]1CCc2ccc(OCCNS(=O)(=O)c3cnn(C)c3)cc2[C@H]1Cc1ccccc1Cl	143240198	CBIMEKQSMPVUCF-ISKFKSNPSA-N	489.041	3.291	0	1	JGAF	
Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)(C)C)[C@H]3c3ccccc3OCCO)cc2)no1	169695014	MGJSEZZFSOTNSR-NHCUHLMSSA-N	477.517	3.305	0	1	JGAF	
O=C(NC[C@H]1CN(c2ccc(N3CCC[C@H](O)C3)c(F)c2)C(=O)O1)c1ccc(Cl)s1	200661701	DSPTYTXUFIODET-KBPBESRZSA-N	453.923	3.257	0	1	JGAF	
CN(C)CCOc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(-c3ccccn3)no2)n1	203004771	ZRJUCAUWVWIOHI-UHFFFAOYSA-N	461.530	3.423	0	1	JGAF	
O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1	261150993	OXMLHENURKVGGZ-XUTJKUGGSA-N	488.629	3.205	0	1	JGAF	
CCn1nc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)ccc21	299860441	GQPLJGYPBRJRDH-UHFFFAOYSA-N	470.455	3.387	0	1	JGAF	
C[C@@]1(C2=C3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962959807	QPFIUKVSCHVPEA-HYBUGGRVSA-N	499.489	3.303	0	1	JGAF	
COc1cc(OC)c([C@]2(CCCC(=O)O)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1OC	963028321	OZQKXWBYBSEYEB-ODCWNRFASA-N	454.523	3.264	0	1	JGAF	
C[C@@H](C(=O)NC1COC1)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1	1772615666	QWBDOZOIMMJDIX-TVTNDZMWSA-N	473.520	3.392	0	1	JGAF	
CCOC(=O)c1cc2c([nH]c3ccccc32)c([C@H](c2nnnn2C(C)(C)C)N2CCOCC2)n1	1857564153	YFCUHSDPJUGLHZ-OAQYLSRUSA-N	463.542	3.056	0	1	JGAF	
COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NC[C@@H](O)CN)cc4)cc3n2)cc1Cl	1857584294	LNIVEEBWEUKFAH-SFHVURJKSA-N	480.952	3.388	0	1	JGAF	
COC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c1C)C(=O)N2	1857762161	VNTJAVBZYQFATI-QUYTYNJFSA-N	487.512	3.337	0	1	JGAF	
CCCCC[C@H](O)C=CC=CC=CC=C[C@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O	2356573359	KVXVULITEYDTNN-TUFLPTIASA-N	455.617	3.282	0	1	JGAF	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)c1snc(C(=O)NC2CCCC2)c1N	4374579	FOJPENQHERDNEM-CQSZACIVSA-N	473.599	3.080	0	3	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)NC1CCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	61922322	NJOKSCVXTCYJRE-WDDPZZSTSA-N	479.643	3.072	0	3	JGAF	
O=C(C[C@H]1C/C=C/CC[C@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)NCCO	61948558	IGHLVEHMNFDNAF-ZRQQOILGSA-N	496.579	3.240	0	3	JGAF	
O=C(c1ccco1)N1CCC[C@@H](c2nc3n(Cc4c(Cl)cccc4Cl)[nH]nc-3c(=O)n2)C1	104179395	JTVAEGFPGRQAFW-GFCCVEGCSA-N	473.320	3.434	0	3	JGAF	
CC(C)C[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C	786901	GSXCKTUDVCFAID-LOSJGSFVSA-N	494.636	3.122	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)NCCO	4152159	XYMIUROGKRXGBJ-PKOBYXMFSA-N	451.292	3.187	0	1	JGAF	
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O	34226413	QQLGVUZZXZNJFA-QGQQZZQASA-N	484.618	3.375	0	1	JGAF	
CCOC(=O)[C@H]1Oc2ccc(NC(=O)C3CCN(c4cc(F)c(F)c(F)c4)CC3)cc2NC1=O	35802244	UTBQHQURQOUGBC-FQEVSTJZSA-N	477.439	3.222	0	1	JGAF	
Cn1cnnc1S(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1	40410694	YBIOJEOFNOIMNL-UHFFFAOYSA-N	486.425	3.123	0	1	JGAF	
Cc1cc([C@H](OC[C@H](O)Cn2cncn2)c2ccncc2)c2cc(Br)ccc2n1	49066609	USPCFGLXXVBSRU-DYESRHJHSA-N	454.328	3.459	0	1	JGAF	
COc1ccc(-c2cc(-c3c(OC)cc(OC)c([C@@H]4CCN(C)[C@H]4CO)c3O)n[nH]2)c(OC)c1	58554829	LIIRKJMRPQGWKE-APWZRJJASA-N	469.538	3.264	0	1	JGAF	
CC(C)S(=O)(=O)N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2OC2CCCC2)CC1	66076205	YAHQVPCQFKMMBM-UHFFFAOYSA-N	481.018	3.068	0	1	JGAF	
CC(C)n1cc(C(=O)c2cncc(N[C@@H]3COC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21	73223440	YXZBQCQAYNRRFP-IEBWSBKVSA-N	461.501	3.349	0	1	JGAF	in-vitro
C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCOc1ccccc1	82214397	BWTSOPQCXSQLLU-DIHIRERISA-N	452.551	3.343	0	1	JGAF	
CCc1ccccc1-n1c(Cn2nc(C#C[C@@H](C)O)c3c(N)ncnc32)cc2cccc(C)c2c1=O	88345937	PCTDSOBOJRUNDT-GOSISDBHSA-N	478.556	3.364	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95693047	NNPXJSNOAUXSRD-UZEJHQAJSA-N	497.592	3.300	0	1	JGAF	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccccc3)O[C@H]1CO2	95888883	ZYJQZMHVTPLEPQ-FJIJXJHWSA-N	479.577	3.368	0	1	JGAF	
COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1	95899892	NPRVABSOPWFRJO-OJUMFBKSSA-N	480.561	3.135	0	1	JGAF	
COc1cc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](C(=O)O)CC4)n3)cc(C)n2)ccc1F	100098017	WHBYITGVDLNGEB-WOVMCDHWSA-N	482.516	3.012	0	1	JGAF	
CCc1cc(-c2noc(-c3ccnc(C(CC)CC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	103244048	SJUYLADTDOAETQ-NRFANRHFSA-N	482.581	3.421	0	1	JGAF	
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(N)=O	137883832	YMDWARQKAFASNA-UHFFFAOYSA-N	489.305	3.447	0	1	JGAF	
CC(=O)O[C@H]1[C@H](OC(C)=O)C2=C(C)C(=O)O[C@@]2(O)C/C(C)=C/CC[C@@H](C)[C@@H]2CC[C@@]1(C)O2	138046092	MYOSOCZXLZVXDH-KIYINQCYSA-N	450.528	3.116	0	1	JGAF	
CC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](C)c2ccc(F)cc2)n2c1COCC2)c1ncccn1	146068450	WMOWXUZSPFIQOB-HNAYVOBHSA-N	451.502	3.320	0	1	JGAF	
OC[C@@]1(CCc2ccccc2)C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)[C@@H]1O	195139793	AJXMTKLZLXSIHZ-LDFPSVAJSA-N	461.602	3.424	0	1	JGAF	
COC(=O)[C@H](C)Cn1c(=O)nc(Nc2ccc(OC(C)C)cc2)n(Cc2ccc(Cl)cc2)c1=O	200513922	PNDUVKCLDPNYPJ-MRXNPFEDSA-N	486.956	3.447	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C	211033391	CQIGUCGAGPNYFD-UZQPLGKSSA-N	486.563	3.168	0	1	JGAF	
CC(C)(C)c1nc(COc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3CCCO3)nc2=O)no1	220168852	CQVWOBGLUSZEFY-KRWDZBQOSA-N	452.511	3.284	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(NC[C@H](O)CCO)c(-c2ccn[nH]2)c1	224401730	MYRIRDIXVYOGJY-CQSZACIVSA-N	467.860	3.047	0	1	JGAF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccnc5F)C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	253638971	FVNYHVCYUWRLOS-SBSVUARZSA-N	495.595	3.098	0	1	JGAF	
O=S(=O)(O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2c1	586944816	WPBAQTHJBNLSEG-UHFFFAOYSA-N	463.562	3.059	0	1	JGAF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cnc(C(F)(F)F)[nH]c-5n4)nc3n2)cn1	587129449	ZBCBZOBPNMXYJI-UHFFFAOYSA-N	478.389	3.367	0	1	JGAF	
CCOC(=O)/C=C1\SCC(=O)N1C[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1	587413241	FXWAKGXQYJRDMS-AXADVEHHSA-N	452.532	3.418	0	1	JGAF	
CCCn1c(N)c([C@@]2(C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)nc1=O	587710902	VEWAHCSSEIUSJV-RBHXEPJQSA-N	479.272	3.183	0	1	JGAF	
C[C@H](O)CNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1	1772584132	QFLBKOYCTHTQES-YZVAWVHESA-N	475.536	3.374	0	1	JGAF	
COc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@H]4CC[C@@H](C3)N4C(=O)CN3CC(O)C3)cc12	1772606956	LJECPWCNMQPQPE-MSOLQXFVSA-N	462.525	3.201	0	1	JGAF	
NC(=O)C1CCN([C]2C=C(c3noc([C@@H]4CCCN4Cc4ccc(Cl)cc4)n3)C=CN2)CC1	2356317302	FXQXQTCVGQJSGX-FQEVSTJZSA-N	467.981	3.247	0	1	JGAF	
COc1cc2c(cc1OC)C(C[C@@H]1CN(S(=O)(=O)c3ccccc3)CC[C@H]1CC(=O)O)=NCC2	2356317518	XTOAEKFIWGYBQH-PKOBYXMFSA-N	486.590	3.241	0	1	JGAF	
C[C@@H]1CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6C(=O)CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]12C(=O)N4	2356328205	QHKDAOMEFDLNBK-DXXWMUIMSA-N	463.578	3.019	0	1	JGAF	
CO[C@@H]1C=CCCC=CC(=O)O[C@H](C(C)=C[C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)[C@H](C)[C@H]1O	2356603006	TYTDEHCAAKKYOG-ULBDWQLGSA-N	489.609	3.191	0	1	JGAF	
CCCC(=O)O[C@@H]1[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]2CC[C@H](C(=O)OC)[C@@H]3C(=O)OC[C@]312	2356666136	TYEWFXMLXRQFGJ-WCSZWVAESA-N	450.572	3.264	0	1	JGAF	
COc1ccc(-c2csc(N[C@H](CO)c3nc4ccccc4n3CCOCCO)n2)cc1	12490026	POQOHFMZLBEHIM-LJQANCHMSA-N	454.552	3.323	0	3	JGAF	
Cc1ccccc1S(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)Cc1ccc(Cl)cc1Cl	61929125	LWXGJYIZTUIZNE-HXUWFJFHSA-N	455.363	3.340	0	3	JGAF	
COCCCN(C(C)=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21	2491682	ODUNLDRCSAWRIR-XMMPIXPASA-N	485.625	3.402	0	1	JGAF	
O=C(O)CN1C(=O)c2cc(Cl)ccc2N(Cc2ccc(Br)cc2F)[S@@]1=O	13649871	HZXLNKMWRGHBOI-AREMUKBSSA-N	461.696	3.367	0	1	JGAF	
CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC1CCCCC1	13833754	YXADZLOTFPFSML-YADHBBJMSA-N	473.614	3.488	0	1	JGAF	
Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC[C@H](C(=O)NCCCN2CCN(C)CC2)C1	20240874	WTZSDSKSBCVERD-NRFANRHFSA-N	474.049	3.269	0	1	JGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1nc(C)c(CCc2ccccc2)[nH]c1=O	28825457	WWIITMRTVKXCDD-DEOSSOPVSA-N	476.621	3.195	0	1	JGAF	
O=C(/N=c1\[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)OCCF	34662431	YBWKVPPKGCRQAL-RUZDIDTESA-N	460.465	3.352	0	1	JGAF	
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccccc2)C2CC2)cc(OCCOC)c1	43205948	NHXKTRMFQYHBQT-PXJZQJOASA-N	496.648	3.279	0	1	JGAF	
Cc1nc(SCc2cc(N3CCS(=O)(=O)CC3)cc(NCc3cccc(F)n3)n2)oc1C	45253775	NHIWFCNAFPFPKZ-UHFFFAOYSA-N	477.587	3.360	0	1	JGAF	
CS(=O)(=O)N1CC2(CCN(C(=O)Nc3cn(-c4cccc(F)c4)cn3)CC2)c2ccccc21	45285210	JUIJIABZPOMHRA-UHFFFAOYSA-N	469.542	3.357	0	1	JGAF	
CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OCc3cc(C)[nH]n3)cn2)o1)C1CCCCC1	45291060	UPGFJKGFPNNDAA-QFIPXVFZSA-N	451.527	3.377	0	1	JGAF	
O=C(O)c1cc2c3ccccc3n(Cc3ccccc3)c2c(CCN[C@@H](Cc2c[nH]cn2)C(=O)O)n1	45291449	VXLDWYMVLAKEDC-QFIPXVFZSA-N	483.528	3.487	0	1	JGAF	
CSc1ccccc1CNc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C(N)=O	45496214	VATHJUZLWIRSHZ-UHFFFAOYSA-N	450.568	3.490	0	1	JGAF	
COc1cc(N2C[C@@H]3CNC[C@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	72175107	PGKJSVHLRWKLSO-CALCHBBNSA-N	477.956	3.374	0	1	JGAF	
COc1cc(-c2nc3ccc(NS(=O)(=O)c4ccccc4F)cn3n2)cc(OC)c1OC	82081929	MQSRZALLGZHUSW-UHFFFAOYSA-N	458.471	3.362	0	1	JGAF	
C[C@H]1CC2=C3C1=C[C@@]1(C)C[C@H](O)[C@](C)(C[C@H](O)[C@H](O)[C@@](C)(O)CO)[C@H]1[C@@H]3CC/C2=C\Br	85646623	YYAQDQSNICELJC-SXVQFVPVSA-N	497.470	3.200	0	1	JGAF	
CCCNC(=O)N1CC2(CCN(CC3CC3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	95666342	OFZASKGRQMQFAA-JOCHJYFZSA-N	454.615	3.399	0	1	JGAF	
O=C(C[C@H]1CC[C@H](NC(=O)Cc2cccnc2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95677267	JZSLTRUJUOZFGD-DSITVLBTSA-N	459.546	3.345	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cncnc1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95681116	YKGKFPNMNDSRJA-GLDPYIMESA-N	483.613	3.221	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C)[C@@H](C)CO3)c1	95687961	KASSFFCWQJULDI-XFAGBWLFSA-N	469.582	3.383	0	1	JGAF	
CCCNC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)CCC)ccc2OC[C@H]1C	95692493	RUFIKNIWNRYTLQ-JBYIUTFZSA-N	476.618	3.351	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccn2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O	95728390	AGFVFFRRZABBNN-RNHFSVANSA-N	496.633	3.044	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@H]1CN(C)C	95836651	FGAUMIDRFZKAFX-MFEFFIJZSA-N	472.561	3.180	0	1	JGAF	
CCCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccc1F	95879489	YNXNGYNECFQRGQ-DTGGKOQTSA-N	493.554	3.484	0	1	JGAF	
CCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@@H]2[C@@H](CO)O1	95899847	HBXIWMAFECUACR-AYEZKCMBSA-N	469.538	3.250	0	1	JGAF	
CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)C(=O)C1	96910453	HHAAZROPDZNJCJ-UHFFFAOYSA-N	455.465	3.033	0	1	JGAF	
Cn1c(OC2CCN(c3ccccc3CN3CCCCC3)CC2)nc(-c2ccncn2)cc1=O	146502014	YKGYNKIWXLVANG-UHFFFAOYSA-N	460.582	3.271	0	1	JGAF	
COc1ccccc1N1CCN([C@@H](C)CCN2C(=O)N[C@H]3c4ccccc4S[C@@H]3C2=O)CC1	169292145	NZIVADKFVXKLKM-RTFZILSDSA-N	466.607	3.363	0	1	JGAF	
Cc1ccc(N2C(=O)[C@@H](N[C@@H](CO)CN3C(=O)C(=O)c4cc(C)ccc43)[C@H]2/C=C/c2ccccc2)cc1	169328151	SVTGWYDZGDROET-LSAKUXSTSA-N	495.579	3.281	0	1	JGAF	
Cn1ccc(NC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CCCCC4)C(N)=N3)s2)n1	217747385	ORAPEURFPLWSSN-SFHVURJKSA-N	470.020	3.091	0	1	JGAF	
COc1cc(O)c(C(=O)OCc2ccc(Br)cc2)c(/C=C/CN2C(=O)C=CC2=O)c1	299829723	HXDFTIKWFBOJCC-NSCUHMNNSA-N	472.291	3.459	0	1	JGAF	
Cc1ncc(COP(=O)(O)O)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1O	587850064	OTASVOWKAVBFET-VPTHRUTESA-N	461.224	3.230	0	1	JGAF	
CC/C(C)=C/C(=O)O[C@H]1[C@@H](C)C[C@@H]2O[C@@]1(O)[C@H](O)[C@]1(C)CC[C@@H](O1)C(C)(C)/C=C/[C@@H](C)C2=O	653717928	YMEAIOHYSIGDJY-MQBUNIGFSA-N	464.599	3.468	0	1	JGAF	
COCn1cc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)nn1	963026929	WYQAMYYHSXNACI-CTNGQTDRSA-N	465.897	3.258	0	1	JGAF	
Cc1ccc(-c2onc3ccc([C@@H]4c5[nH]cnc5C[C@H]5C(=O)N6CCC[C@H]6C(=O)N54)cc23)cc1	963198731	AHLPRIQWDOZDMC-QNWVGRARSA-N	453.502	3.374	0	1	JGAF	
COc1ccc([C@@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c(I)c1	963469900	LMSTWQZEXMRIKD-HNAYVOBHSA-N	453.276	3.176	0	1	JGAF	
CC[C@@H]1C=C(C(=O)N[C@]2(C(=O)O)C[C@@H]2CC)[C@@H]2CC[C@@]3(N[C@H](C(=O)O)Cc4ccc(O)c(C)c43)[C@@H]2C1	963492872	TVFDSPXAKKGPRM-AYJQSGIBSA-N	496.604	3.247	0	1	JGAF	
CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cccc(C(F)(F)F)c4F)C3)n2)c1	1772606142	OCWNHSBNFHDCQA-UHFFFAOYSA-N	462.407	3.400	0	1	JGAF	
C[C@]1(c2ccc(NS(=O)(=O)c3ccccc3)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O	1857592634	POLZCYZUTQTPRN-XMMPIXPASA-N	499.495	3.416	0	1	JGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)[C@@H](O)C(=O)NCc1ccccc1	1857598969	SEANKAPFNGEGOE-KMDXXIMOSA-N	483.609	3.146	0	1	JGAF	
O=C(NCCCc1ccccc1)c1cnc(SCCN2CCOCC2)n(Cc2ccccc2)c1=O	1857755564	YCMOEBVCNLSAEL-UHFFFAOYSA-N	492.645	3.079	0	1	JGAF	
Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)C2(c3ccc(Cl)cc3)CC2)c1	61897362	HDILGCZHXIELKQ-NRFANRHFSA-N	464.946	3.315	0	3	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	61922559	QKEPHUDXETVGHR-ZXDYBIPMSA-N	490.597	3.400	0	3	JGAF	
COc1cc([C@H](Cc2ccccc2)n2cc(C(N)=O)c(=O)cc2Cc2ccccc2)oc(=O)c1	13373648	CPVCVIXCXKPURM-QHCPKHFHSA-N	456.498	3.332	0	1	JGAF	biogenic
COCCN(CCOC)c1nc(C)nc2c1ncn2-c1c(Br)cc(OC)cc1OC	13795028	DDYJBCRISAEXCN-UHFFFAOYSA-N	480.363	3.003	0	1	JGAF	
COc1cc(OC(C)=O)c2c(=O)c(OC)c(-c3ccc(OC)c(OC(C)=O)c3OC(C)=O)oc2c1	14436461	LGFPQTPSTXZVLZ-UHFFFAOYSA-N	486.429	3.262	0	1	JGAF	biogenic,in-vitro
Cn1nnnc1-c1cccc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1	29396014	DQSLLQXQXYFIRA-IBGZPJMESA-N	451.550	3.483	0	1	JGAF	
C#CCN(C)C(=O)C[C@@H]1c2nc(Nc3cccc(O)c3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43553721	HZEPYQPELSMXLW-JANYQERESA-N	483.634	3.490	0	1	JGAF	biogenic
O=C(Nc1ccc(-c2nc(N3C[C@@H]4C[C@H]3CO4)c3cnn(CC(F)(F)F)c3n2)cc1)NC1CC1	45298824	KPSKKPDRNSLZRB-HOTGVXAUSA-N	473.459	3.317	0	1	JGAF	
Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(C(F)(F)F)cc4F)cs3)nsc2n(C)c1=O	68246214	KGZSYEIVIHQFAV-UHFFFAOYSA-N	499.471	3.156	0	1	JGAF	
Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)CC(=O)c3nn([C@@H]5CCOC5)c(C)c3O4)cc12	73313708	ILHUCAITHSMZFT-GOSISDBHSA-N	463.538	3.286	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)/C=C/c2ccccc2OCC)C1	82198434	MYWCDGYQOUFUJN-SQLPKEAASA-N	460.615	3.408	0	1	JGAF	
COCCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	82205169	FFXRQQFRNLRGER-SFHVURJKSA-N	490.482	3.204	0	1	JGAF	
COc1cc([C@@H]2Oc3cc(OCCO)c4c(c3C[C@H]2O)CCc2cc(O)ccc2-4)cc(OC)c1O	85567899	XUIXLRRRQLIUSD-HRFSGMKKSA-N	480.513	3.289	0	1	JGAF	biogenic,in-vitro
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCc1ccccc1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95687194	LFNIRAIRWDCZQU-YZIHRLCOSA-N	497.636	3.320	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(F)c2)Oc2ncc(Br)cc2C1=O	95726098	XMAWOHHJTAGIBK-SIFCLUCFSA-N	480.378	3.335	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@H]21	95892247	QPPZTCSJKCDANZ-YVWKXTFCSA-N	497.514	3.265	0	1	JGAF	
Cc1nc(-c2ccc(N3C(=O)c4[nH]nc(C(C)C)c4[C@@H]3c3cccnc3OCCO)cc2)no1	96177054	XFPBYLPQTDYFHA-NRFANRHFSA-N	460.494	3.407	0	1	JGAF	
COc1cc2c(cc1Nc1ncc(C)c(-c3cnn4ccccc34)n1)N(C(=O)CN(C)C)CC2	118731634	MKDRQNGAEHRICE-UHFFFAOYSA-N	457.538	3.303	0	1	JGAF	
C[C@H](NC(=O)c1cnn2ccc(N3[C@@H](c4cncc(F)c4)CC[C@@]3(C)CO)nc12)C(F)(F)F	169704286	JPAYSBNMHYNPLA-KRYHZZBUSA-N	466.439	3.037	0	1	JGAF	
CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@@H]5CCOC5)c4n3)nn2)CC1	169706839	PPDIOQKFQZYJNO-QGZVFWFLSA-N	459.558	3.005	0	1	JGAF	
COc1ccc(F)cc1-c1cc2c(O)c(C(=O)NCCC(=O)O)ncc2n(Cc2ccccc2)c1=O	169711033	NCXUKQXLXKFFNO-UHFFFAOYSA-N	491.475	3.170	0	1	JGAF	
CC1(C)[C@H]2CC[C@]1(C)C[C@@H]2NC(=O)[C@@H](CC1CCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O	473111288	AFDQLRFIAXCERE-WFFUTXBBSA-N	464.651	3.148	0	1	JGAF	
O=C(N[C@@H](CCc1ccccc1)C(=O)N1C[C@@H]2ON=C(Br)[C@@H]2C1)OCc1ccccc1	473154079	DYZKUJQDMQVMLX-AABGKKOBSA-N	486.366	3.480	0	1	JGAF	
Cc1noc(-c2c(F)cccc2C(=O)N2[C@H]3CC[C@H]2[C@@H](N=c2cnc(C(F)(F)F)c[nH]2)C3)n1	473179241	BCQLDDDEMNRLJJ-CQDKDKBSSA-N	462.407	3.272	0	1	JGAF	
CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cnncc5[nH]4)c3c2)cc1	586952547	HYCNKHJDCLKIOA-UHFFFAOYSA-N	462.491	3.473	0	1	JGAF	
CN[C@@H](c1cccnc1)c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1	587227198	WKTSPXSEJXXAKW-SANMLTNESA-N	483.620	3.309	0	1	JGAF	
Cc1cccn2c(=O)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(N3CCN(C)CC3)nc12	587591441	VPEONQNGSBWZNT-OFVILXPXSA-N	498.539	3.163	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)Cc3ccc(-n4cnnn4)cc3)c(=O)c3ccccc23)c(O)c1	587666499	BWUMYOGGYYDPNY-UHFFFAOYSA-N	495.543	3.474	0	1	JGAF	
CCOC(=O)C1=C[C@@H](COc2ccc(Cl)cc2[C@H]2NCCc3c2c(C(C)C)nn3C)ON1	962915344	VJXHRRIIJKESTN-OYHNWAKOSA-N	460.962	3.161	0	1	JGAF	
C[C@@]1(c2ccc(Br)c3ccccc23)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963224731	TVVRLKJTRFGXTO-SFYKDHMMSA-N	465.351	3.347	0	1	JGAF	
C[C@@H]1C[C@@H](Nc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccc(Cl)c(F)c2)CC3)CCO1	1772575591	GAEATSLEUUPQFD-JOTOCRJQSA-N	463.941	3.050	0	1	JGAF	
CC(C)(CO)n1cc(C(=O)c2cc(NC(=O)Cn3ccc(C4CC4)n3)ccn2)c2cnccc21	1772607216	VJBAQEIDYQIFER-UHFFFAOYSA-N	458.522	3.102	0	1	JGAF	
Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)N[C@@](C)(CO)c1nnc(C2CC2)o1	1772612806	BJPIDDZPSSUZOY-DEOSSOPVSA-N	453.543	3.500	0	1	JGAF	
CCCCCC[C@H](CCCCCCCCCCC(=O)OC)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	1857568570	OCHCZOJTXFITAC-CETRGASCSA-N	476.651	3.216	0	1	JGAF	
Cc1ccc(N(C)C(=O)N(C)Cc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)cc1Cl	1857757801	ZGEMXRIHLDHLSE-FQEVSTJZSA-N	468.941	3.098	0	1	JGAF	
CCOC(=O)c1c[nH]c2ccc(-c3cc[nH]c(=N)c3)nc2c1=N[C@H]1CC[C@H](CN2CCOCC2)CC1	1911575089	IPBHLHLMZTZCIL-KESTWPANSA-N	490.608	3.006	0	1	JGAF	
CCn1c(SCc2nnc3n(C)c(=O)c4ccc(Cl)cc4n23)nc2ccc(OC)cc2c1=O	26178608	DYUZMEKCYFEYOD-UHFFFAOYSA-N	482.953	3.265	0	1	JGAF	
NN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccc(Cl)cc4)CC3)c(F)c2)C(=O)O1	28360179	DNLVQYCSGKXRGL-SFHVURJKSA-N	463.966	3.264	0	1	JGAF	
CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4CNC4CCCCC4)ccc3N2C1	35850172	JUQKZWOQTMDWNU-SFHVURJKSA-N	458.628	3.203	0	1	JGAF	
CN(CC(=O)N1CCN(C(=O)c2ccncc2)C[C@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1	40429032	BJGKODHJGKKTRG-HXUWFJFHSA-N	490.435	3.274	0	1	JGAF	
Cc1cc[n+]([O-])c(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1	49783801	CPBYZXDHZNHBGI-NXCFDTQHSA-N	490.648	3.378	0	1	JGAF	
O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)Cc1csc2ccccc12	58581817	UJKPMEDFLYSMFL-SFHVURJKSA-N	455.488	3.326	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CC2CC2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O	95701151	KQHBUOPQWHUOND-IEGUWTFLSA-N	476.639	3.281	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccn1	95709118	DMVKAYHWAUNMSU-XLNZFTOWSA-N	474.561	3.136	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95711631	ZSALIRKJXPROPQ-VRWPWIMQSA-N	459.612	3.015	0	1	JGAF	
COc1cccc(CNC(=O)[C@@H]2[C@@H](CO)[C@@H]3Cn4c(ccc(C5=CCCC5)c4=O)[C@@H]3N2CC2CC2)c1	95879712	HLXZUJIGUSYMDU-ATJLQDCWSA-N	489.616	3.114	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Cl)cc2)O1)NCCc1ccccc1	95887189	CXJRMLHIKXWLHJ-RCTAOEEJSA-N	473.013	3.198	0	1	JGAF	
CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cc(C)cc(C)c4)cc3C(=O)N2C)O1	95888222	WJPHFEXBIUFZMQ-WPYKKVEZSA-N	480.565	3.464	0	1	JGAF	
CN1C(=O)[C@@]2(SC[C@@H](C(=O)O)N2C(=O)C2CCCCC2)c2cc(Br)ccc21	96909000	YCMJPUPXUFRSQL-KXBFYZLASA-N	453.358	3.187	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@@H]3CCC[C@@H]2[C@H]2c4cc(Cl)ccc4CCN2C3=O)cc(OC)c1OC	100405782	ADAYFRUPXFEKLX-WOIUINJBSA-N	498.963	3.438	0	1	JGAF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](CO)(c3ccccc3)CC2)C1	101441590	RMJJBIQFUDVPQN-WZJNIGMMSA-N	489.538	3.109	0	1	JGAF	
C[C@@H](N)C(=O)Nc1cccc(Sc2cnc(N3CCN(C)CC3)nc2OCc2ccccc2)c1	103254951	HGVSBOBCHXUIDR-GOSISDBHSA-N	478.622	3.244	0	1	JGAF	
COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@@H]1CN(CC(N)=O)CCO1	114821554	BLDLZCARBOCFMX-AWEZNQCLSA-N	492.363	3.254	0	1	JGAF	
CN1C[C@@H](NC(=O)N2CCc3cnc(NC4CCOCC4)nc3C2)[C@H](c2ccc(Cl)c(F)c2)C1	201644806	MEJDQSDKURCWPY-PGRDOPGGSA-N	488.995	3.026	0	1	JGAF	
CCS(=O)(=O)NCCN1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=O	206196279	MFTSNIKLGHKKIW-UHFFFAOYSA-N	458.458	3.026	0	1	JGAF	
CCCCNc1ncc(-c2ccc(CN3CCN(C)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1	261187596	XYSYRHAUHUPOHK-MEMLXQNLSA-N	453.635	3.213	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)OC[C@@H]3CCCN3C)cs2)c1	299876344	FNMDTYDCKNXCTD-OXJNMPFZSA-N	459.568	3.069	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NC[C@@H](C)O)c1	299880683	MRTCLSFCVQNRTN-IHLLOCCUSA-N	498.620	3.298	0	1	JGAF	
CN1CCN(c2ccc3nc(-c4sccc4S(=O)(=O)Nc4cccnc4)[nH]c3c2)CC1	586953765	RQDYCBYQZBVYDP-UHFFFAOYSA-N	454.581	3.239	0	1	JGAF	
O=C1COc2cc(Br)ccc2N1CCc1nc2ccc(CN3CCOCC3)cc2[nH]1	587002780	NUIXFMWLNQOBBN-UHFFFAOYSA-N	471.355	3.126	0	1	JGAF	
O=C1c2ccc(O)cc2O[C@]2(CCCC[C@@H]2N2CCS(=O)(=O)CC2)[C@H]1c1ccc(F)cc1	587375593	MZXFYCBUJXGIST-FIXSFTCYSA-N	459.539	3.302	0	1	JGAF	
COc1cc2c3c(c1)O[C@H](c1c(N4C[C@H](C)O[C@@H](C)C4)nc4c(C)cccn4c1=O)[C@@H](C2)C3=O	587437545	GVTLHDXBPGJDNJ-JDKIIAIQSA-N	461.518	3.114	0	1	JGAF	
C[C@H](NS(=O)(=O)c1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1)C(=O)O	587841597	RLICMMJJJDTBBR-XAAFQQQXSA-N	485.375	3.137	0	1	JGAF	
COC[C@H](C)n1c(-c2cn3c(C)nnc3c(NC(C)C)n2)nc2cnc(N3CCOC[C@@H]3C)cc21	1772653375	JZCZJRBLMNHFSU-HOTGVXAUSA-N	479.589	3.097	0	1	JGAF	
NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1Oc1cnc(Cl)nc1	1857556710	KKCBSZIDJRINOB-UHFFFAOYSA-N	453.307	3.404	0	1	JGAF	
Cc1cnc(Nc2ccnn2C)nc1-c1cn2c(n1)C(=O)N(Cc1ccc(F)c(F)c1)CC2	1857558797	GGHDHMVFBOLCFR-UHFFFAOYSA-N	450.453	3.060	0	1	JGAF	
C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)NC(=N)SCC12CCOCC2	1857615524	WFVMDJXIYGUERD-HXUWFJFHSA-N	463.510	3.457	0	1	JGAF	
CC1(c2nc(C(=O)NCc3ncccc3F)cs2)CN(CCc2nc3ccccc3[nH]2)C1	1857617439	ZOFPXQBJJVWSCT-UHFFFAOYSA-N	450.543	3.300	0	1	JGAF	
CC1(C)C[C@H](O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@H]3[C@](C)(O)[C@H](O)CC[C@@]34C)[C@H]2C1	2356578918	KTNOYXLXHIZYJH-STIQEJBASA-N	462.671	3.418	0	1	JGAF	
CC(=O)O[C@@H]1C[C@@]2(C)C=C[C@H](O)[C@@]34[C@H](O)CC[C@@]5(C)CCCC(=CO[C@@]23CCC2=CC(=O)OC2)[C@]154	2356771513	ZOBRSYUQILXADR-CGSNMSLSSA-N	484.589	3.493	0	1	JGAF	
Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)cc1	12473201	ALWZYIWHEWSYRX-FFZYEISDSA-N	487.597	3.302	0	3	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@@H]1C(=O)NCCCN1CCCC1=O	4153476	AVXDKWSUOOYPGD-NOZRDPDXSA-N	465.550	3.314	0	1	JGAF	
CN(C)CCCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc32)[nH]c2c1CCCC2	13588465	QURZXQWHUTWQRW-HKWRFOASSA-N	456.612	3.131	0	1	JGAF	
O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cnc(Cl)c(Cl)c1	13803234	HDNLLSLLYCIFIU-QAPCUYQASA-N	485.412	3.039	0	1	JGAF	
CCC[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@H](CCCCN)N(Cc2ccccc2)C1=O	26380267	IUNBBPBHNHLOBL-PKTZIBPZSA-N	450.583	3.434	0	1	JGAF	
CN(CC(=O)N1CCCC1)c1ccc(NC(=O)c2ccc(Br)cc2)c(C(=O)O)c1	35482651	ZFUBNNIANQUIJS-UHFFFAOYSA-N	460.328	3.458	0	1	JGAF	
COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H](c2ccc(Cl)cc2)C(C#N)(C#N)[C@@H]1c1ccccc1	37890999	ADTNXTPQRBUTHU-NMLBUPMWSA-N	450.878	3.402	0	1	JGAF	
Nc1nc(Cc2ccc3c(c2)OCO3)cc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1	40872847	BOELLOVDSWNQEF-UHFFFAOYSA-N	460.490	3.127	0	1	JGAF	
CC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)Nc1nccs1	43553389	YLGCKPMLGBXTBE-BTHIHMCYSA-N	464.613	3.002	0	1	JGAF	biogenic
CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)c(Br)c3)[C@@H]2O)c1	84669504	BKXQIIZJPNDNCG-WTNAPCKOSA-N	495.483	3.435	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)N(C(C)=O)C[C@@H](C)[C@@H](OC)CN(C)C3=O)c1	95687250	XDWOCQWPOHNHHX-UZEJHQAJSA-N	497.592	3.300	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)C(=O)Nc1ccccc1	95856156	NTEVSKAXALQJHX-XFAGBWLFSA-N	494.592	3.419	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(C)=O)CC31CCN(C(=O)c2cccc(F)c2)CC1	95865545	VGWVGJWZGKPSQT-JOCHJYFZSA-N	465.525	3.385	0	1	JGAF	
Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3cncnc3)cc1)[C@@H]2CO	95873855	WDCJWRHMHPNYLK-RMTZWNOUSA-N	478.618	3.065	0	1	JGAF	
Cc1cccc(S(=O)(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3Cc2ccc3c(c2)OCO3)c1	95894146	BFSCVXFVOQOHDD-UMFSSWHCSA-N	478.570	3.262	0	1	JGAF	
CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(F)cc1	95898903	HABLAPXLJDLSLY-SEPYTNNBSA-N	488.572	3.259	0	1	JGAF	
Cn1cnc(S(=O)(=O)N2C[C@H]3[C@@H](C2)[C@]3(CNC(=O)c2cc(Cl)cc(Cl)c2)CC2CC2)c1	103271437	GCRKIDYTYKZSJG-RMFSNUHRSA-N	483.421	3.194	0	1	JGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N(C)C4CCNCC4)cn3)nc2n1C1CCCC1	117718880	WYOVURJAHMUVAR-UHFFFAOYSA-N	490.612	3.211	0	1	JGAF	
CC1(C)C=COc2c(ccc3c2NC(=O)[C@@]32C[C@@]34CN5CCCC[C@]5(C[C@@H]3C2(C)C)C(=O)N4)O1	136945412	SGIZPBSMKAKPSO-KVPGOQOISA-N	463.578	3.483	0	1	JGAF	
CC(C)[C@@H](O)CC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	137720695	SOWQHVUKEGVMMG-WRQAORMYSA-N	452.676	3.496	0	1	JGAF	
C[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1c(=O)oc2cccc(F)c21	143676406	TWPGIBYDZPYOFV-CQSZACIVSA-N	492.536	3.471	0	1	JGAF	
CCN1CCC[C@@H](n2cc(S(=O)(=O)C3=C(Cl)N[C@@H]4SC=CN34)c3cccnc32)C1	169362564	HNXCSVZLBCMJNS-YJYMSZOUSA-N	452.005	3.239	0	1	JGAF	
Cc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3N3CCC[C@@H](N)CC3)c(N)s2)c1F	169699284	IPKJAXOUJBYVRS-GFCCVEGCSA-N	461.542	3.282	0	1	JGAF	
CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CC[C@@H](O)C(F)(F)F)c2cnccc12	210902893	IBCACDUJLGHIGJ-MRXNPFEDSA-N	487.891	3.200	0	1	JGAF	
COc1cc(Cl)ccc1[C@H]1CC[C@@H](CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)O1	221509133	JVVREFVWRVVWAG-LAUBAEHRSA-N	468.941	3.381	0	1	JGAF	
COC(=O)[C@H]1C[C@]23C4=C(CC[C@H]41)CC[C@H]1CN4C[C@H](C)[C@H](C[C@H](OC(C)=O)[C@]12COC(C)=O)[C@@H]43	238761247	OWUYOAUTJIUDTH-ZGTQJCHGSA-N	471.594	3.117	0	1	JGAF	
CC1(C)CC(C(=O)N2CCN(c3noc(-c4cc(F)c(OCCCO)cc4Cl)n3)CC2)C1	299836678	OKMMRFUDTVMYGN-UHFFFAOYSA-N	466.941	3.375	0	1	JGAF	
CCOc1c(S(=O)(=O)N(CC)CC)cc(S(=O)(=O)N(CC)CC)c2ccc(C)nc12	299837774	KRWYUBJDROJVQY-UHFFFAOYSA-N	457.618	3.003	0	1	JGAF	
COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNC(CO)(CO)CO	473121066	FBYCPLYEOZCMPR-UHFFFAOYSA-N	467.562	3.064	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@](COCCN1C(=O)c3ccccc3C1=O)(CC(=O)OCC)CC2=O	587478202	RUMBIMLEJMQICW-MHZLTWQESA-N	495.528	3.315	0	1	JGAF	
COC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1C(=O)OC	587504038	LYNUDHWVGXEXKH-SANMLTNESA-N	493.491	3.430	0	1	JGAF	
CCN1N=C(C(=O)O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc3c(cc21)OCO3	587587209	LQOGWOCVTNDQGJ-CJFMBICVSA-N	474.425	3.259	0	1	JGAF	
O=C(O)c1cccc2c1CCN[C@]2(CC1OCCO1)c1ccc(I)cc1	963127500	YBCBDDHBIKFTMU-HXUWFJFHSA-N	465.287	3.142	0	1	JGAF	
CN(C)C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3cccc(C(F)(F)F)c3)c3c(N)ncnc32)C1	1772601202	LYSUCVDWBYXOKH-HFTQHKIXSA-N	473.503	3.376	0	1	JGAF	
CCNC[C@](O)(CCCCC[C@@H]1CC[C@H]([C@@H]2CC[C@H](O)[C@H](C)N2)C[C@H]1CCCO)CC(=O)O	2356322100	WROIYCAGIQUBNC-KASVWNCJSA-N	470.695	3.059	0	1	JGAF	
CC1=CCC[C@H](C)[C@H](O)C(C)=C[C@H](C)[C@H](O)[C@H](O)C[C@@H](C)[C@H](O)c2cc(O)cc(c2)NC1=O	2356688472	BCRHWPOSFBJLLY-REPVRVIWSA-N	461.599	3.432	0	1	JGAF	
O=C(NCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCC1)c1cccnc1)c1cccs1	4093080	MVBWJDOKGRUJBI-JOCHJYFZSA-N	466.563	3.295	0	3	JGAF	
CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCN2CCOCC2)c1	770476	HQHQWRMFDKAIIF-UKILVPOCSA-N	467.566	3.024	0	1	JGAF	
CC(=O)N1CCC2(CC1)C[C@@H](NCCCN1CCCC1=O)c1cc(C(=O)N3CCCCC3)ccc1O2	2491821	XLUCPRHIYTUIAH-XMMPIXPASA-N	496.652	3.120	0	1	JGAF	
CC(C)(N)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O	13555351	JXNCCJAQKRLIOO-HSZRJFAPSA-N	495.587	3.235	0	1	JGAF	
Cc1cn([C@@H]2CC[C@@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O	28864857	WWBJNCJRIKLDSI-FZMZJTMJSA-N	462.881	3.181	0	1	JGAF	
Cc1cc([C@@H](OC[C@H](O)CN(C)CCO)c2ccncc2)c2cc(Br)ccc2n1	49049371	BTPJNCWBMMFXIR-GCJKJVERSA-N	460.372	3.092	0	1	JGAF	
CC(C)N(Cc1cn(Cc2ccccc2F)nn1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	64415791	SACUYLAKTGKMIA-XMMPIXPASA-N	485.514	3.134	0	1	JGAF	
CN1CCC2(CCN(c3ccc(C(=O)NC[C@@H](O)c4ccccc4)nn3)CC2)Oc2ccccc21	71316512	WGKNCBOCXQLHDO-HSZRJFAPSA-N	473.577	3.198	0	1	JGAF	
COc1ccccc1CCNC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1cccc(C)c1	82147186	XAQYFZCRTIIASD-UHFFFAOYSA-N	473.577	3.102	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1	82198721	NDJDZKLYRYWUSO-DXKRWKNPSA-N	498.557	3.277	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCOc2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1	82200119	PEDFKUSGLSFSIX-LEWJYISDSA-N	484.530	3.234	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1	82200124	PEDFKUSGLSFSIX-SFTDATJTSA-N	484.530	3.234	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CCC(F)(F)F)[C@@H](C)CO2	95687322	AKBYTIUDSKOAFY-GQIGUUNPSA-N	489.535	3.030	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C	95693024	VFFXTZRIOLHXNX-KCYKTTMJSA-N	484.597	3.451	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)Cc2ccccn2)[C@H](CO)N3C)c1	95878515	ILHGVCJUSWWNSV-RXWNPYQGSA-N	484.600	3.393	0	1	JGAF	
O=C(Nc1ccccc1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]2N1Cc1cocn1	95879148	AQPNFLYUGQGYSC-YQIMAOPZSA-N	472.545	3.206	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]21	95888843	PDWGCIAAABWUDQ-SFLYRZDNSA-N	477.561	3.236	0	1	JGAF	
CC(=O)NS(=O)(=O)C12CC3C[C@@H](C1)C(NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@@H](C3)C2	101102664	QPXZHAPJUUJCHB-IRMGSCQOSA-N	469.003	3.027	0	1	JGAF	
Cc1nnc(C)n1[C@H]1C[C@@H]2CN(CC[C@H](NC(=O)[C@@H]3CCOC3)c3cccc(F)c3)C[C@@H]2C1	101330443	FPQLFTVJQPJHLM-LBQHQWNISA-N	455.578	3.201	0	1	JGAF	
O=C(Nc1ccc([C@H]2CNCCO2)c(Cl)c1)c1cnn(-c2cncc(C(F)(F)F)n2)c1	149955354	CTQVVHSCIIODID-OAHLLOKOSA-N	452.824	3.248	0	1	JGAF	
OC[C@H](O)CN1CC=C(c2cc3c(-c4cncc(NCc5cccc(F)c5)n4)ccnc3[nH]2)CC1	220345605	KOJCITRURCJDHV-HXUWFJFHSA-N	474.540	3.213	0	1	JGAF	
COCCCCN1CCN(C(=O)c2cc3c(cc2C)nc(O)c2cnn(CC4CCOCC4)c23)CC1	261168664	SMCQTEVFQUAKBX-UHFFFAOYSA-N	495.624	3.210	0	1	JGAF	
CN(C(=O)/C=C\c1ccoc1)[C@@H]1CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	261185447	XGZZHZMWIXFATA-HUROACQZSA-N	476.573	3.090	0	1	JGAF	in-vitro
COc1cc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2cn1	586943482	YEBPQEBBLCKMSJ-UHFFFAOYSA-N	490.177	3.013	0	1	JGAF	
O=S(=O)(O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1	586950398	VKESTUZWMNMHJO-UHFFFAOYSA-N	487.515	3.049	0	1	JGAF	
COC(=O)c1cc(Br)c2nc(-c3cccnc3S(=O)(=O)C(F)(F)F)[nH]c2c1	587126972	JKPIBDRXLURXNJ-UHFFFAOYSA-N	464.219	3.468	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CN2C(=O)c3ccccc3S2(=O)=O)N1	587846104	TXXXGTFFMWKEFA-WYRIXSBYSA-N	453.333	3.182	0	1	JGAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(N1)C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12	962951618	ICXNIBFFALAAFF-PUAOIOHZSA-N	464.591	3.463	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1cc(S(C)(=O)=O)ccc1F	963154395	XJQLFMWNEOCOJV-LSDHHAIUSA-N	456.517	3.022	0	1	JGAF	
C[C@H]([C@H]1C[C@@](C)(O)[C@](C)(O)[C@H](O)O1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C	1772603790	SAIGRYSDCINMIC-PPLNODTNSA-N	478.670	3.143	0	1	JGAF	
CC(=O)N1CCN(c2cccc(-c3cc(-c4cnc(Cl)n4C)c4c(N)ncnn34)c2)C(=O)C1(C)C	1772644251	FNEXNNPUNHJMRX-UHFFFAOYSA-N	492.971	3.006	0	1	JGAF	
C[C@H](CCC(=O)NS(C)(=O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	1857561520	JRGURGMXJPKJEI-IFJDUOSNSA-N	469.688	3.469	0	1	JGAF	
CC[C@H]1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NC(C)C)ccc43)nc2N1c1ccn(C)n1	1857629055	ZNEZVBBGPCNEQS-SFHVURJKSA-N	472.553	3.185	0	1	JGAF	
CC(C)NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1	1857650008	JCHVCWKYPQGXLM-DEOSSOPVSA-N	481.556	3.369	0	1	JGAF	
COc1cc(CC[C@H](O)CC(=O)[C@@](CO)(Cc2ccc(O)c(OC)c2)c2cccc(O)c2)ccc1O	2356355023	RDDHBOKCIKWZSM-RBISFHTESA-N	496.556	3.246	0	1	JGAF	
C[C@@H]1C(=O)[C@H](C)[C@H](Nc2ccccc2C(=O)O)[C@H](C)[C@H](c2cc(O)cc(O)c2)OC(=O)C[C@@H]1O	2356764399	FJQZRIZEYZKFCA-WOUNTWAISA-N	471.506	3.103	0	1	JGAF	
COc1ccc(C(=O)Nc2nc3c(s2)C[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]3CC(=O)O)cc1	2356823345	GLUABKAHTRKPDU-KCRKSLTMSA-N	474.579	3.294	0	1	JGAF	
COc1ccc([C@@H]2Oc3c(I)c(OC)cc(OC)c3C[C@H]2O)cc1OC	8681369	VTUMIISWLFIURS-XIKOKIGWSA-N	472.275	3.363	0	1	JGAF	biogenic
C[C@@H](CCc1ccccc1)NC(=O)Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1	9860511	LQYTVEGSTGKVCN-NDXORKPFSA-N	457.621	3.047	0	1	JGAF	
COCCNS(=O)(=O)c1ccc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cc1	14945889	NPPFDXWLDXFLDU-UHFFFAOYSA-N	458.931	3.113	0	1	JGAF	
COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)c1OC	25967550	ZQDGLGFKYPXUCU-JYFHCDHNSA-N	487.600	3.470	0	1	JGAF	
CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(Cl)ccc1c2C[n+]1ccccc1	29127204	BVLRZMRKIDWSAS-HHHXNRCGSA-N	488.951	3.459	0	1	JGAF	
CN(C[C@@H](O)CNCc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc2cnccc12	29129718	BJERMFUJFIBDTD-INIZCTEOSA-N	454.379	3.313	0	1	JGAF	
COc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Sc2ccc(C)cc2)CC1	40939492	SMMXJIWWRIJJJI-OAQYLSRUSA-N	492.645	3.463	0	1	JGAF	
C[C@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CCO	44431409	AKZQHZDCJDFVJI-RLDPECEOSA-N	450.660	3.129	0	1	JGAF	
COc1ccc2nccc(N(C)CC3(O)CCN(CCc4ccc5c(c4)NC(=O)CS5)CC3)c2n1	45210005	WGORDERSOVBGIJ-UHFFFAOYSA-N	493.633	3.188	0	1	JGAF	
CCN1CCN(CC(=O)N[C@@]2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)c(C)cc32)CC1	95555748	QSHXZIMPMPKDJM-HSZRJFAPSA-N	461.393	3.251	0	1	JGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N(C)C[C@H](C)[C@H](CN(C)C(=O)OC(C)(C)C)O2	95665116	JONMYWTTZLSNSX-JXFKEZNVSA-N	462.591	3.481	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@H](C)N(C)C[C@@H]1C	95691399	TWDPSDBESUIWDD-GXZWQRSESA-N	473.574	3.371	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95730495	RIYOKFYBASFFQM-ZLOUIBTLSA-N	467.566	3.196	0	1	JGAF	
CCC[C@@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)C(=O)[C@H]1C	143583413	PKKZNSZCFXCHRE-TYCVKICSSA-N	492.616	3.350	0	1	JGAF	
Nc1ncnc2c1c(-c1cn[nH]c1)nn2Cc1cc2cccc(F)c2c(=O)n1-c1ccccc1F	145973503	OFNGHKFVSVIRLT-UHFFFAOYSA-N	470.443	3.429	0	1	JGAF	
Cc1cc2c(c(N3CCN(CC[C@H]4CC[C@H](NC(=O)CC5CCOCC5)CC4)CC3)n1)CCO2	169697055	QGUAUKGVRXXHQV-DKXQDJALSA-N	470.658	3.329	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C[C@H](C)C(F)(F)F)CC[C@@H](N[C@H]2CCOC[C@@H]2F)C1	169724579	DWWWMCPBDXIVTJ-LZHMTVEHSA-N	491.570	3.298	0	1	JGAF	
CC(=O)O[C@@H]1OC(=O)C=C1[C@H](O)C[C@H]1[C@](O)(CO)CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C	238765292	QNZZHRCSGTYEAW-UUWISRAXSA-N	478.626	3.492	0	1	JGAF	
CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2Cn1cc(CCCOc2cccc3cccnc23)nn1	299826305	VRAOTSWZZOMXPX-HYPCABPSSA-N	496.564	3.234	0	1	JGAF	
Cc1nn(C)c(O)c1C(=O)c1ccc2nc(C)n(-c3ccc(Br)cc3)c(=O)c2c1	299837874	SIFUUCXYUMRGEI-UHFFFAOYSA-N	453.296	3.435	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C(F)(F)F)ncc3[nH]2)C(C)C)cc1	586932625	ICXLJPOPBRKEQK-SFHVURJKSA-N	469.489	3.288	0	1	JGAF	
Cc1cc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1F	586936402	MSWYJHBAUHKHJQ-OAHLLOKOSA-N	459.952	3.118	0	1	JGAF	
CN1C(=O)N(CCCCc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)C(=O)[C@H]2[C@H]1N=CN2C	586988819	WZYDSQBQWXIOBC-NOZRDPDXSA-N	483.528	3.037	0	1	JGAF	
O=C1C[C@H](c2nc3cc(I)cnc3[nH]2)CN1Cc1ccc(F)cc1F	587149674	PIOZHFBZRKARAJ-JTQLQIEISA-N	454.218	3.357	0	1	JGAF	
C/C=C(\NOC/C=C/Cl)[C@@H]1C(=O)C[C@H](C2CCOCC2)c2cc3c(O)nc(O)nc3nc21	587369241	WNLKSEUGQWWJPC-WRKUBSCMSA-N	460.918	3.180	0	1	JGAF	
COC(=O)[C@@]1(CC[C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CN(C(=O)OC(C)(C)C)CCC1=O	587434949	COZANSKROREHRT-KBEBOQJUSA-N	487.549	3.351	0	1	JGAF	
O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587660412	DHISDDDIIIJTMQ-UHFFFAOYSA-N	492.532	3.339	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cccs2)([C@@H](C)N2CCN(CCO)CC2)N1	587847571	LMFFKYFNTAQUAD-XCGNWRKASA-N	482.463	3.426	0	1	JGAF	
COC(=O)[C@]1(c2nc(N)sc2Br)N[C@H](C)Cc2ccc(F)c(Br)c21	587854864	UIXFLTJZJCVZEV-BAHMLBHCSA-N	479.169	3.340	0	1	JGAF	
O=C(O)C1=C2SCCCN2c2ccccc2[C@@]12N[C@H](C(=O)O)Cc1c2cnc2ccccc12	963217948	DTZRJOAPNRZZEE-DFBJGRDBSA-N	459.527	3.330	0	1	JGAF	
C[C@H](C(=O)N[C@H]1C[C@@H]1C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3F)C2)cc1	1772582033	JLJMIJMPDKHDQR-FEHORTKBSA-N	472.561	3.051	0	1	JGAF	
O=C(O)CN1CCc2c(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1	1772603473	YMIKBDAUQJXFLA-UHFFFAOYSA-N	472.414	3.169	0	1	JGAF	
Cc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C(=O)/C=C/c2ccco2)cc1	1857535628	FWSZVCHNEDFLLH-SDNWHVSQSA-N	454.548	3.447	0	1	JGAF	
NCCCCN=c1nc2c(ncn2C2CCCC2)c(Nc2cccc(CN3CCOCC3)c2)[nH]1	1857549181	IHCMJWSTFFMONB-UHFFFAOYSA-N	464.618	3.090	0	1	JGAF	
CC[C@H](C)N1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	13147270	VGVBIXXFDSOSQR-KZWDVEASSA-N	495.620	3.278	0	1	JGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCCN(C)C)cc1	13490292	IGMHULHXAVBOIX-DEOSSOPVSA-N	470.614	3.496	0	1	JGAF	
CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)cc21	13678822	GAWYCBYRYBDZFT-UHFFFAOYSA-N	450.470	3.262	0	1	JGAF	
COc1ccc([C@@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C[C@@H]2N)cc1	27406098	ZVHZQCDKKKLLDE-LPHOPBHVSA-N	455.461	3.253	0	1	JGAF	
C[C@H]1COC[C@H](C)N1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nccnc12	35064997	DBWWPNLQGRPLIF-KBPBESRZSA-N	460.943	3.333	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3CC[C@H]2O)cc1	40893152	AWLKTPCDUJZYFJ-DNQXCXABSA-N	482.558	3.283	0	1	JGAF	
Cc1cccc2c1NC(=O)[C@H](C)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O	82235946	BOIZXHTUOYZPJL-CBQOVEMMSA-N	486.657	3.057	0	1	JGAF	
C[C@H]1Cc2cc(S(=O)(=O)c3ccc4c(c3)OCCO4)ccc2N1S(=O)(=O)c1ccccc1	95573988	NYELVCAHPQLSTP-INIZCTEOSA-N	471.556	3.431	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2cc(/C=C/c3ccccc3)ccc2S1(=O)=O	95714610	UABROSGKGSUHKO-QTNDNZOYSA-N	498.645	3.494	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1cccc(C(=O)O)c1)O2	95735590	FNIHZEFWPVWWQI-ZPXOVLSXSA-N	467.566	3.165	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@H]1CN(C)C	95862323	RKKXJKOURJKNHL-MCFFVMPBSA-N	458.534	3.251	0	1	JGAF	
O=C1c2cc(OC[C@H](O)CN3CCCCC3)ccc2-c2ccc(OC[C@H](O)CN3CCCCC3)cc21	96927409	AYLRLFLBKHFFEE-FGZHOGPDSA-N	494.632	3.349	0	1	JGAF	
O=C(CCc1ccccc1)NCCCNCCCCNCCCNC(=O)CCc1ccccc1	96935276	ZJPGKHGUMDPKOZ-UHFFFAOYSA-N	466.670	3.224	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1Cl	100405966	YIBHQTIQLGZXPQ-KNKQGSTJSA-N	468.937	3.429	0	1	JGAF	
CCN1CC(N2C[C@@H](C(C)C)N(c3ccn4ncc(-c5ccc(-c6nc[nH]n6)c(F)c5)c4n3)C2=O)C1	116186201	WPOULWQDICXWCJ-NRFANRHFSA-N	489.559	3.291	0	1	JGAF	
CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2COC(C)=O)n2c1COCC2)c1ccccc1	146130335	LWIUSRSNGVKDSU-TZIWHRDSSA-N	453.539	3.067	0	1	JGAF	
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nccc(-c5ccccc5)n4)C[C@@H]3C2)c1	167155461	ABKKOOXXHVYISB-OYRHEFFESA-N	451.534	3.241	0	1	JGAF	
COc1ccc(CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)c(F)c1F	168395399	JHRQQUMLSPLTRU-NPDDRXJXSA-N	487.591	3.410	0	1	JGAF	
COc1ccccc1N1CCN([C@@H](C)CCN2C(=O)[C@@H]3Nc4ccccc4[C@@H]3N(C)C2=O)CC1	169291623	MJSWUYVQRQFXAK-GLYQVZKVSA-N	463.582	3.025	0	1	JGAF	
O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(OCc3ccccn3)ccc1-2	209698432	VHMWNMJUJCRRNA-FQEVSTJZSA-N	470.485	3.054	0	1	JGAF	
C/C=C(/C)C(=O)O[C@H]1C[C@@]2(C)O[C@H]2[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@@H]1[C@](O)(C(C)C)C[C@H]2O	238736431	UOXMDDHNODVBCV-KABZHMIISA-N	450.572	3.078	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)[C@@H](O)c2ccccc2)N(C(=O)c2cccnc2SC)C1	299884365	SXGMXYUEJWDMES-JHMKDJTOSA-N	471.623	3.442	0	1	JGAF	
O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(O)c(Br)ccc3[nH]2)cc1	586947152	XFYBTPKAFJSGGB-GFCCVEGCSA-N	452.330	3.155	0	1	JGAF	
O=S(=O)(c1cc(Br)cc(-c2nc3cncc(Cl)c3[nH]2)c1F)N1CCOCC1	587137341	VOEHMQINEOTYIR-UHFFFAOYSA-N	475.727	3.201	0	1	JGAF	
N[C@H](Cc1ccc(I)cc1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	587183563	DVRGYCVZSOPSBA-OAHLLOKOSA-N	486.317	3.469	0	1	JGAF	
COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H]3Cc4occc4[C@](C)(O)[C@@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]12	685935542	PAOFCVFJMGGVOH-WDXFMWJPSA-N	462.539	3.138	0	1	JGAF	biogenic,in-vitro
CC(C)OC(=O)C1(C(=O)OC(C)C)CC2(C1)c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21	962644569	RNDHVDCDAYWQHF-AREMUKBSSA-N	468.550	3.212	0	1	JGAF	
CC(C)(C)OC(=O)NC[C@@H]1Cc2c3cccc2[C@@]2(CCCc4cc(S(N)(=O)=O)ccc42)N1C3	962644724	WYTQNOJAPLTGKX-BVZFJXPGSA-N	469.607	3.179	0	1	JGAF	
CCOC(=O)c1cccc([C@]2(c3cccc(CN4CCN(C)CC4)c3)c3c(cnn3C)CCN2C)c1	963955289	OZMRFAOGCXRQKC-GDLZYMKVSA-N	487.648	3.124	0	1	JGAF	
COc1ccc2c(c1OC[C@H](O)CN1CCN(c3ccccc3Cl)CC1)CO[C@H](C)C2=O	1857540961	AWDCDWLZIKLUMW-IAGOWNOFSA-N	460.958	3.012	0	1	JGAF	
CC(=O)O[C@@H]1C[C@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@]2(CO)[C@H](O)CC[C@](C)(C3CCCCC3)[C@@H]12	2356371026	WDCIDBGEIFXLRL-YLKPICPWSA-N	478.626	3.289	0	1	JGAF	
Cc1nc(-c2ccco2)cc([C@@H]2CN3CC[C@H]2C[C@H]3CNS(=O)(=O)Cc2ccccc2)n1	2356866568	WFURMCJYJZUEEI-PCCBWWKXSA-N	452.580	3.342	0	1	JGAF	
CN[C@H](CC(C)C)C(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@H]2C1	2356874300	YURXMOCUAPSCRA-JJEOQYAHSA-N	466.557	3.168	0	1	JGAF	
CN(C)c1ccc([C@@H]2CC(=O)C[C@H](c3ccc(N(C)C)cc3)C23C(=O)NC(=S)N=C3O)cc1	1662048	JYTKQJHQBQQQLJ-OYRHEFFESA-N	464.591	3.407	0	1	JGAF	
CCN(CC)CCn1c(=O)c2ccc3c4c(nn3CCN(CC)CC)-c3ccccc3-n(c1=O)c24	27747209	YXQDPULJZJFJTQ-UHFFFAOYSA-N	474.609	3.166	0	1	JGAF	
Cc1nc2cc(OC[C@H](O)CN3C[C@H]4C[C@@H]3CN4CC(=O)Nc3c(C)cccc3C)ccc2s1	28101672	WEAYBQONKLARFX-NJDAHSKKSA-N	480.634	3.358	0	1	JGAF	
CCCC[C@H](C)/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O	28258823	BYYBHKUWQFKTGZ-YCJJAJQFSA-N	487.641	3.217	0	1	JGAF	
CC(C)(C)c1nc(N2CCN(CCCCn3ccc(O)cc3=O)CC2)cc(C(F)(F)F)n1	28572198	OUPQTELARLPZBM-UHFFFAOYSA-N	453.509	3.263	0	1	JGAF	
CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCC(=O)N(C)CC1)c1ccccc1	28951437	SDWJBJHQWZLCOE-RPLLCQBOSA-N	478.568	3.234	0	1	JGAF	
COc1ccc(CNC(=O)c2cc(S(N)(=O)=O)cnc2Sc2ccc(F)c(F)c2)cc1	49071645	LZNQOLHEWHQXON-UHFFFAOYSA-N	465.503	3.097	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCCC2)CC[C@@H](N[C@H]2CCOC[C@@H]2F)C1	66074971	KSGBTFMNFMXQIG-NXCSYIPGSA-N	463.638	3.290	0	1	JGAF	
COCCCNC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccco1	82141832	RIJDWAUDDFRCCW-UHFFFAOYSA-N	454.527	3.199	0	1	JGAF	
CCOC(=O)CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1	82196344	HNDRFBUWERROTJ-UHFFFAOYSA-N	468.476	3.173	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N(C(=O)c3cnccn3)C2)c1	82214462	VSVHRHCRAZAKJI-PAAHWINLSA-N	492.620	3.472	0	1	JGAF	
CC(=O)OC[C@@]1(C)CCC[C@]2(COC(C)=O)C3=C(C[C@@H](OC(=O)c4ccccc4)[C@@H]12)C(=O)OC3	85546728	ISPOIRCRAAHBEV-GETZNYBYSA-N	470.518	3.388	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95687695	AKGRYRXGPVSFRJ-RHGYRFJNSA-N	467.566	3.291	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95733668	BEUJQTDXAJTLJD-LZYJUXAGSA-N	472.607	3.261	0	1	JGAF	
CO[C@@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO	95899035	BNYRIOADMGPGIR-PWHSHALESA-N	469.047	3.495	0	1	JGAF	
O=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@H]1CO	95904883	JLBHWNUEZALAQX-VWPQPMDRSA-N	457.481	3.344	0	1	JGAF	
CC(=O)N1C(NCc2ccc(C(=O)Nc3ccccc3N)cc2)=NC(=O)[C@@H]1Cc1c[nH]c2ccccc12	96273678	JLIOMTJQMCMPRL-VWLOTQADSA-N	494.555	3.448	0	1	JGAF	
NC(=O)[C@@]12CC3C[C@@H](C1)[C@H](OC(=O)N1CC[C@@H](Nc4cccc(C(F)(F)F)n4)C1)[C@H](C3)C2	101371319	ZQNGHWKIWRZPIR-MIFDLCFWSA-N	452.477	3.403	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@@H]3CCC[C@@H]2[C@@H]2c4ccc(Cl)cc4CCN2C3=O)cc(OC)c1OC	169354137	XKMZDPUECWRNRR-KNKQGSTJSA-N	498.963	3.438	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1cccc(Cl)c1	169362962	NXUBZENTAKDYCG-IPJJNNNSSA-N	468.937	3.429	0	1	JGAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CCC(=O)O)no2)cc1C#N	202707982	DPVRGIIWMXVBIM-FQEVSTJZSA-N	496.545	3.444	0	1	JGAF	
CC(C)Nc1cc(Nc2ccc3nsnc3c2)ncc1-c1nnc(C(=O)N2CC[C@@H](O)C2)s1	205189360	JSADXPHJQCCHLN-CYBMUJFWSA-N	482.595	3.376	0	1	JGAF	
CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(CCO)c4)cc2)CC3)n1	224949990	RXLGVLBKICWANA-UHFFFAOYSA-N	481.564	3.459	0	1	JGAF	
CN(C)CCOc1ccc2nc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586941744	NRLCCIXUSIIQMI-UHFFFAOYSA-N	467.595	3.201	0	1	JGAF	
O=S(=O)(NCc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)c1ccc2c(c1)OCCO2	586942085	QVWHUCIQBPRHNS-UHFFFAOYSA-N	463.821	3.365	0	1	JGAF	
CCOC(=O)[C@@H]1CC(=O)[C@H](C(=O)C2CC2)[C@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12	587800790	ZGTVHMUQMHGJMM-RDTZOKHBSA-N	466.347	3.455	0	1	JGAF	
O=C([C@@H]1Cc2ccccc2[C@@](Cn2nnc(N3CCCC3)n2)(c2ccc(F)cc2)N1)C(F)(F)F	962719292	XQKPOUNJJNYHSA-SIKLNZKXSA-N	474.462	3.002	0	1	JGAF	
COC(=O)[C@@H]1CN(C)CC[C@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1	963013008	HUVBNBWHQKQAQC-HEKZAOSPSA-N	495.963	3.293	0	1	JGAF	
CC(C)COc1ccc(NC(=O)CSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)cc1	1772613316	RPAVSFQUDDLBPX-UHFFFAOYSA-N	492.605	3.418	0	1	JGAF	
CC(C)(Oc1ccc(Br)cn1)C(=O)N[C@H]1[C@H]2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3	1857580659	ZIMMKUOOHAWXLF-PMJXBNNDSA-N	450.377	3.188	0	1	JGAF	
CC/C(C)=C/C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@H]1CC[C@H](O1)C(C)(C)C=C[C@H](C)C2=O	1857644050	ZLLCXPQPWZEABR-DWHLSWEHSA-N	450.572	3.078	0	1	JGAF	
CC(C)C[C@@H](NC1CCCCC1)C(=O)N1CC[C@H]1C(=O)NCc1ccc2c(=N)[nH]ccc2c1	1911571661	MBBFXCWMXDGUHX-PKTZIBPZSA-N	451.615	3.201	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2OC[C@@H](C)N(C)C[C@H]1C	95680139	ROZMKWDUXFEZQU-HOZJOUCCSA-N	498.580	3.495	0	3	JGAF	
O=C1CSc2ccc(C(=O)N3CCC[C@@H](C(=O)N4CCCN(Cc5ccccc5)CC4)C3)cc2N1	203474550	KIKDLADTORFFKN-JOCHJYFZSA-N	492.645	3.318	0	3	JGAF	
Cc1ccc(CNC(=O)CN2C(=O)[C@@H]3CCCCN3c3ccc(C(=O)N4CCCC4)cc32)cc1	8610725	PLGBWSGLFSVEMT-QHCPKHFHSA-N	460.578	3.253	0	1	JGAF	
CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H](N)Cc1ccc(O)cc1	13523921	XMQBJNPBIUOLQP-QEHFTRCTSA-N	453.627	3.408	0	1	JGAF	
O=C1[C@@H]2C3CCC(CC3)[C@@H]2S(=O)(=O)N1CCCCC1CCN(c2cncc(Cl)n2)CC1	25983432	PNEZNKCZOFEWRP-MZZRDLGESA-N	467.035	3.494	0	1	JGAF	
N=C(NCCCN(CCNC(=N)NC1CCCCC1)C(=N)NC1CCCCC1)NC1CCCCC1	58563719	AMLDTPMEGUBKDI-UHFFFAOYSA-N	489.757	3.429	0	1	JGAF	
Nc1nc(=O)[nH]c2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)Nc2ccccn2)cc1	64527807	BZYISFQALYVASF-UHFFFAOYSA-N	458.503	3.159	0	1	JGAF	
CN(C)CCCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82080995	QCSMNIVRVZIQOA-HXUWFJFHSA-N	479.533	3.296	0	1	JGAF	
Cc1nc(N[C@@H](C)c2ccccc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1	84690157	XHYDPADXYUCNJY-PCJXJEILSA-N	492.605	3.144	0	1	JGAF	
CCCNC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H]1C	95686894	AYLDANDZXGWMOU-IXFSTUDKSA-N	488.629	3.351	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)NC[C@H](C)[C@@H](OC)CN(C)C3=O)cc1	95690111	WEWHHSRLSBIWPH-MFEFFIJZSA-N	455.555	3.041	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)C1CC1	95702127	OMPBOIABKLXAGH-YGKZAACZSA-N	490.597	3.130	0	1	JGAF	
CN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@@H]1CO	95878832	AEUWGDSTZGKNSC-SNRMKQJTSA-N	455.349	3.151	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NC1CCC1	95887390	KPSAIAGNOOFEEI-FEHORTKBSA-N	486.396	3.193	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2	95889268	VGKDDOHDQDJUAO-WPYKKVEZSA-N	457.571	3.112	0	1	JGAF	
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCC(CCO)CC4)nc3n2)cc1CO	138969830	AIXAGVPEXKGMST-SFHVURJKSA-N	493.608	3.017	0	1	JGAF	
CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ncccc12	148169734	ANAIVNUGLNEUQD-BEFAXECRSA-N	474.895	3.287	0	1	JGAF	
O=C(NCCCC[C@@H]1C(=O)[C@H](C(=O)C2CC2)C(=O)N1Cc1ccc(F)cc1)c1ccc(Cl)nc1	169721344	WCJIQJKDKSZZDE-CTNGQTDRSA-N	485.943	3.350	0	1	JGAF	
COc1ccc2ncc(F)c([C@@H](O)CN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1	206801344	OUXDODWOVWKNGC-QHCPKHFHSA-N	467.541	3.441	0	1	JGAF	
CC1=C(C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)COc3ccc(Cl)cc3)[C@H]2SC1	219261704	OYDPQYQKXHVZJL-DENIHFKCSA-N	472.950	3.136	0	1	JGAF	
CCOC(=O)CN1CCN([C@@]2(c3ccccc3)C(=O)Nc3ccc(-c4c(C)noc4C)cc32)CC1	219411947	QKDWTUXDRCOTGA-HHHXNRCGSA-N	474.561	3.335	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cncc(Br)c3[nH]2)C(C)C)cc1	586933644	USSKVSPNCJELOJ-KRWDZBQOSA-N	480.388	3.032	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc3c(cc2[nH]1)OCC(=O)N3	586956276	CUBMMXHWXGNZMZ-UHFFFAOYSA-N	476.514	3.321	0	1	JGAF	
Cc1csc([C@@](O)(Cc2nc3cc(I)cnc3[nH]2)C(F)(F)F)n1	587094675	SLCUTNLZEBPTCL-LBPRGKRZSA-N	454.215	3.320	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2ccc(OC)cc2OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587602151	WXNVDYGMTPZJMF-BKMJKUGQSA-N	478.453	3.399	0	1	JGAF	
CN1C(=O)C[C@@H]2CN([C@H]3CC[C@H](Nc4ncnc5[nH]cc(C6CCOCC6)c45)CC3)CC[C@@H]21	1772623639	MLNKSPKBBXWPSG-XCJLJZCSSA-N	452.603	3.128	0	1	JGAF	
O[C@@H]1CCCCCCCN=C2N=c3c(c(-c4ccc(CN5CCOCC5)cc4)cn3CCCC1)=CN2	1772645694	CMXOTBPJJMRQOJ-RUZDIDTESA-N	491.680	3.190	0	1	JGAF	
Cc1ccccc1S(=O)(=O)C1CCN(c2ccc(C(=O)NCc3ccccc3)nn2)CC1	1772653833	CAVCBCRHPYVVIQ-UHFFFAOYSA-N	450.564	3.158	0	1	JGAF	
CS(=O)(=O)N1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1	1772655726	ZCIHKHAMWORQLA-UHFFFAOYSA-N	480.468	3.158	0	1	JGAF	
CCOC(=O)C1=C(NC(=O)c2c(F)c(F)c(F)c(F)c2F)S[C@@H]2CN(CC)CC[C@H]12	1857556328	GMIRMCVTLCXTPT-DTWKUNHWSA-N	450.429	3.344	0	1	JGAF	
COCCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)Cc3cccnc3)[C@H](O)[C@H]2[C@@H]1C	2356304651	XCLOXDRXDLHHHR-UFYHPRQPSA-N	459.631	3.021	0	1	JGAF	
CCC(C)=CC(=O)O[C@@H]1C(=O)[C@H](O)[C@@]2(C)CC[C@@H](O2)C(C)(C)C=C[C@H](C)C(=O)[C@H](O)C[C@@H]1C	2356488552	QYBXOOVCAISOJS-RDXOIBLJSA-N	464.599	3.311	0	1	JGAF	
COc1ccc(CN2C(=O)c3ccccc3[C@@H]2c2nnnn2-c2ccc3c(c2)OCCO3)cc1OC	95599734	OHIKSVUMNCCODQ-XMMPIXPASA-N	485.500	3.196	0	3	JGAF	
CN(C)c1ccc(C(=O)N2CCN3C(=O)c4cc(-c5ccccc5F)ccc4NC(=O)[C@@H]3C2)cc1	25206961	FVIFICOOZZBWPG-DEOSSOPVSA-N	472.520	3.478	0	1	JGAF	biogenic
C[C@H](Cc1ccc2c(c1)O[C@@](C(=O)O)(C(=O)OCC1CCC1)O2)NC[C@H](O)c1cccc(Cl)c1	29561107	MYIPLLCEXHRJFO-JUCRVNNTSA-N	489.952	3.490	0	1	JGAF	
C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ncc(C(F)(F)F)cc1F	40934753	UIILMPGHICZFBB-LRDNONRASA-N	477.524	3.475	0	1	JGAF	
C[C@@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1	40936685	SPXYGEVHERLLRQ-HXUWFJFHSA-N	496.567	3.266	0	1	JGAF	
CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCNC(C)=O)nc2-c2cc(OC)c(OC)c(OC)c2)C1	82143921	LPJNXPQMNAPKRH-SJLPKXTDSA-N	499.612	3.368	0	1	JGAF	
COC(=O)c1ccc(-c2nc3c(NCc4cccs4)ncnc3n2CCNC(C)=O)cc1	82190170	UZTYBKLYIMXXRD-UHFFFAOYSA-N	450.524	3.090	0	1	JGAF	
CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccs1)CC3	82196433	ALSKCWSCTFACPJ-HNNXBMFYSA-N	493.589	3.407	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)Cc2ccccc2OC)C1	82199435	CZOCQHIAVDUWGZ-GOTSBHOMSA-N	498.620	3.400	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2ccccc2)C[C@H]1C	95691100	YAGNFVDOBCIATK-YTZAWJCFSA-N	467.566	3.291	0	1	JGAF	
COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1	95892093	RMESZKBIPOITKH-YFVAEKQCSA-N	471.485	3.413	0	1	JGAF	
C[C@@H]1CN(CC2(c3ccncc3)CC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1	96901670	AWPVHYLYCREWTR-UTKZUKDTSA-N	483.556	3.278	0	1	JGAF	
CCOC(=O)C1=C(C)N(C(C(=O)OCC)C(=O)OCC)C(C)=C(C(=O)OCC)C1c1ccccc1	103258823	DXNRDHOOYDGJBV-UHFFFAOYSA-N	487.549	3.255	0	1	JGAF	
COc1nc(Cl)nc(Nc2n[nH]c3c2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)n1	115988677	UIMWGOGFKWLVBM-OCCSQVGLSA-N	454.922	3.317	0	1	JGAF	
CC(C)(C(=O)N[C@H]1[C@H]2CC[C@H]1C[C@@H](C(=O)O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	253686557	XJQAEHQNLAKSQM-FPXQBCRKSA-N	468.520	3.007	0	1	JGAF	
O=C1OCCNC(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)CC=CC[C@H]1Cc1ccc(F)cc1	299813957	XZBPAIHDGFOOHV-RPWUZVMVSA-N	496.579	3.021	0	1	JGAF	
CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4c(F)cnc(Br)c4[nH]3)c2)o1	586923767	UYEXCXCMRKJNFM-UHFFFAOYSA-N	466.292	3.446	0	1	JGAF	
COC(=O)c1ccnc2[nH]c(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)nc12	586955348	WEQYDXVLIALRRA-UHFFFAOYSA-N	450.520	3.466	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3nnsc3NC(=O)OC(C)(C)C)nc2c1	587039052	OXBIGWBFYDNSFC-UHFFFAOYSA-N	452.562	3.459	0	1	JGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc(CNC(=O)[C@H](C)Oc4ccccc4)[nH]c3c2)cc1	587226208	XEBPPPPNOORPAJ-INIZCTEOSA-N	480.546	3.456	0	1	JGAF	
O=C(Cn1c(O)nc2ccccc2c1=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587658797	USAAGWMNEPVIGY-UHFFFAOYSA-N	460.396	3.098	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2S(=O)(=O)N2CCOCC2)N1	587841514	QWTVOHBXDMHOQH-XCLFUZPHSA-N	469.376	3.233	0	1	JGAF	
COc1ccc([C@@H]2[C@@H](c3ccc(OC)cc3)C(=O)N2C2CCN(C(=O)n3cncn3)CC2)cc1	653742652	IMVFDAJMJNKUIX-DHIUTWEWSA-N	461.522	3.095	0	1	JGAF	
COc1cc2c(cc1OC)[C@](C)(c1c(C)[nH]c(C(=O)NCC(OC)OC)c1C)N(C)[C@H](C)C2	962576463	XFFQFNHRMJXUBC-DLUDVSRJSA-N	459.587	3.137	0	1	JGAF	
O=C([C@@H]1CCCN(c2ccc3[nH]c(-c4ccnc(C5CC5)n4)nc3n2)C1)N1C[C@@H](F)[C@H](F)C1	1772601010	AXJSEZIVRMSQBW-BZUAXINKSA-N	453.497	3.027	0	1	JGAF	
CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2cccnc2)NC(=O)c2ccc(F)cc2)cc1	1857561780	LILPPUUNIBJURI-QFIPXVFZSA-N	498.580	3.277	0	1	JGAF	
O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccc(CCC(=O)N2CC[C@H](O)[C@H](O)C2)cc1	1857640861	BSGGUMFZPKFNDC-FHOXLCKNSA-N	462.468	3.244	0	1	JGAF	
CCc1nc2ccc(C(=O)Nc3cccc(OCC(=O)N(C)C)c3)cn2c1N(CC)CCOC	61898595	LUUYGBXLDMDURV-UHFFFAOYSA-N	467.570	3.089	0	3	JGAF	
O=S(=O)(c1ccc2[nH]c3nc(SCc4ccccc4Cl)nnc3c2c1)N1CCOCC1	3021637	OATASBXOSMPCIQ-UHFFFAOYSA-N	475.983	3.473	0	1	JGAF	
CC(C)C[C@@H](N[C@@H](CCc1ccccc1)C(=O)O)[C@@H](O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	27880586	UFLRUGWXFYIYHV-FQUZAXHOSA-N	481.593	3.162	0	1	JGAF	
Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(N)=O)CC2)c2ccccc12	35242688	UCZAFPIJTHEDCJ-UHFFFAOYSA-N	466.563	3.222	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4ccccc4c3)[C@H]21)C(C)(C)C	40860343	JFFMYRPQVOGSQN-YBAXTEPTSA-N	478.637	3.088	0	1	JGAF	
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CC[C@H](O)C2)c1	40935849	UYNLBQQMXURQEN-QAPCUYQASA-N	487.519	3.315	0	1	JGAF	
O=C(NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1nc(O)[nH]c(=O)c1F	45186817	ALXRRVAQWGMXTB-UHFFFAOYSA-N	467.545	3.264	0	1	JGAF	
O=C1CSc2cc(Br)ccc2N1C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	45385526	KYLHGIYPNKOVTB-LJQANCHMSA-N	481.322	3.346	0	1	JGAF	
CCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	82198829	QLBQARFSPIWZNL-XPWALMASSA-N	473.614	3.490	0	1	JGAF	
CCc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2s1	84595515	UVMCMADEXVXXRP-HXUWFJFHSA-N	482.650	3.472	0	1	JGAF	
CC(=O)O[C@@H]1C[C@]2(C)C=C[C@H](O)[C@@]34[C@@H](O)CC[C@@]5(C)CCCC(=CO[C@]23CCC2=CC(=O)OC2)[C@]154	85542118	ZOBRSYUQILXADR-SJXNEPTDSA-N	484.589	3.493	0	1	JGAF	biogenic,in-vitro
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)Cc1ccccn1)[C@@H](C)CO2	95680318	LDJBOXMSXRGFBX-IMWIBFENSA-N	496.608	3.005	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)c2ccccc2F)C[C@H]1C	95690262	JPQILOCSRFKHEV-OJLQRUNKSA-N	485.556	3.431	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)C(=O)c1ccncc1	95701640	WODRPUOJJLEBDV-HOOSLVGPSA-N	492.551	3.275	0	1	JGAF	
O=C(NC1CCCCC1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2S(=O)(=O)Cc1ccccc1	95794408	YZYJXWPDYMJSBS-RPWUZVMVSA-N	483.634	3.073	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CCN(CC2CCCCC2)CC1	95796297	BZTKMVQRNBZKQT-QHCPKHFHSA-N	489.682	3.409	0	1	JGAF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1	95899557	IIKGLJNRUWVACF-RDCZCFFCSA-N	480.561	3.135	0	1	JGAF	
CN1CCN(c2cccc(Cc3nc4c(Nc5cccc(S(C)(=O)=O)c5)cccn4n3)c2)CC1	96169633	NYPLBLCBXDKSCI-UHFFFAOYSA-N	476.606	3.219	0	1	JGAF	
Cc1cccc(CNn2c(=O)c(C3=NS(=O)(=O)c4ccccc4N3)c(O)c3ccccc32)c1	101008157	XYPINRYSRDRAER-UHFFFAOYSA-N	460.515	3.320	0	1	JGAF	
O=C(NC[C@@H]1CN(c2ccc(N3CCC[C@H](O)C3)c(F)c2)C(=O)O1)c1ccc(Cl)s1	113087288	DSPTYTXUFIODET-UONOGXRCSA-N	453.923	3.257	0	1	JGAF	
CCC(CC)Oc1cc(C)c2nn(CC(=O)c3cc(OCCO)c(OC)c(C(C)(C)C)c3)c(=N)n2n1	115494182	ZLTRISJNPZHFKW-UHFFFAOYSA-N	499.612	3.446	0	1	JGAF	
NS(=O)(=O)c1ccc(Oc2ccc(NC(=O)N[C@H]3[C@@H]4COc5c(F)ccc(F)c5[C@@H]43)nc2)cc1	222786858	DVOOAPIDOUTYBL-DJKXOVBDSA-N	488.472	3.096	0	1	JGAF	
N[C@@](CO)(CCc1ccc(-c2coc(Cc3ccc(Cl)cc3)n2)cc1)COP(=O)(O)O	299839572	YUAGZXYQWHROPU-OAQYLSRUSA-N	466.858	3.318	0	1	JGAF	
CSc1ccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1	586935290	HKGDHALUIVNWCS-INIZCTEOSA-N	474.029	3.393	0	1	JGAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(Br)c(C)cc4[nH]3)cc2)CC1	586956297	DRRRRZZWLCVAFY-UHFFFAOYSA-N	477.384	3.154	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CNC(=O)CCC(=O)O)(c2ccccc2F)N1	587726515	JMHUZESFDDEUBQ-LAJNKCICSA-N	467.310	3.486	0	1	JGAF	
CCOC(=O)[C@H]([C@@H]1CCS(=O)(=O)C1)[C@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1	962708687	KPVGMSJADNCCST-ZDRLFVKYSA-N	455.617	3.019	0	1	JGAF	
CCOc1cc([C@@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)ccc1OCC(=O)N(CC)CC	963035211	WPXOOAIZUCAZCX-QYBDOPJKSA-N	451.567	3.475	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(C)c1ncncc1Br	963141700	JXNIDUGADNMQMC-GTNSWQLSSA-N	455.334	3.206	0	1	JGAF	
N[C@H](CC[C@@]1(c2ccccc2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21)C(=O)O	963198059	VDTDTJRJPNGPCP-UWVAXJGDSA-N	456.848	3.393	0	1	JGAF	
C[C@H](Cc1ccccc1)N1CC[C@@H](CNC(=O)c2ccc3ccccc3c2)N[C@@H](CCCN)C1=O	1772576386	ROFISHDWOPSRKI-AIGMYPEUSA-N	472.633	3.499	0	1	JGAF	
COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCCNC(C)=O)C3	1772604985	QJKLABSEMKTWRS-SFHVURJKSA-N	476.602	3.251	0	1	JGAF	
O=C(NC[C@@H](c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1c(Cl)ccc2[nH]ccc12	1857576875	KIMWAYXJZAYMIJ-INIZCTEOSA-N	453.852	3.433	0	1	JGAF	
O=S(=O)(NC1CCN(CCOc2cccc(I)c2)CC1)c1ccccc1	1857647825	VHMZBQADIBGWKU-UHFFFAOYSA-N	486.375	3.113	0	1	JGAF	
COc1cc2nc(N3CCN(C)CC3)[nH]c(=NC3CCN(Cc4cccc(C)c4)CC3)c2cc1OC	1857653797	WZVCJFOEXGZHKP-UHFFFAOYSA-N	490.652	3.206	0	1	JGAF	
C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(-c4cccnc4)nc3[C@H](C)[C@@H]2[C@@H]1O	2356319353	APPNGUVXFIFWBD-XFRJYHNWSA-N	498.693	3.343	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@H]2C[C@@]3(O)[C@H](CC[C@@]4(C)[C@@H](c5ccoc5)OC(=O)C[C@@H]34)[C@@]1(C)C2=O	2356592825	LXOJRHHVPBQALM-FIFOHFHRSA-N	488.577	3.207	0	1	JGAF	
COC(=O)O[C@@H]1C=C2C(=CC(=O)OC2(C)C)[C@H](C)[C@@H]2C[C@]3(C)C(=O)O[C@@H]4O[C@H](C)C(=O)[C@H]([C@H]43)[C@]21C	2356810491	AYGQFMUVXRQYLS-JZKJUONYSA-N	488.533	3.112	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)Cc1ccccc1	61922212	YBWXWYWEAHQIFE-QINHECLXSA-N	462.388	3.196	0	3	JGAF	
N=C(N)c1ccc(NC(=O)c2ccc3c(c2)N[C@H](CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1	3789777	JUCUUAVAOJAIHU-HSZRJFAPSA-N	485.544	3.063	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)c2cc(OC)ccc2OC)C1	4202144	FODQDJDBSCUJSH-DENIHFKCSA-N	455.555	3.002	0	1	JGAF	
CCCN1C(=O)C[C@@]2(C1=O)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12	13601212	POGYUIAGYDIPIQ-JOCHJYFZSA-N	491.288	3.317	0	1	JGAF	
O=c1ccn(CC[C@@H](CO)CNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1	36185087	AROLDFLIRWDCKX-JOCHJYFZSA-N	455.558	3.117	0	1	JGAF	in-vivo
NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccnc1-c1csc(-c2ccccc2)n1	68245545	QREPOOCPEWXEBO-LJQANCHMSA-N	456.527	3.268	0	1	JGAF	
Cc1c(Cl)cccc1N1CCN(C[C@H](O)CNC(=O)c2nc(C)n(C3CCCC3)c2C)CC1	72106081	KBITZJYKTLYEFQ-OAQYLSRUSA-N	474.049	3.490	0	1	JGAF	
COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4F)c3F)cc12	72181202	UKPQDZLWSJNALJ-UHFFFAOYSA-N	477.424	3.437	0	1	JGAF	
CCN1CCN(C(=O)NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)C(=O)C1=O	72318503	JJDCMTCOALMMMX-UHFFFAOYSA-N	491.573	3.150	0	1	JGAF	
COCCN1CCC(CNc2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1	73277352	WYEJDFQDBKJFHG-UHFFFAOYSA-N	450.465	3.484	0	1	JGAF	
COc1ccc(Oc2nc(NCC(C)(C)CO)nc(N(CCO)Cc3ccccc3)n2)cc1	82066510	HLZKPCJKBDYLDH-UHFFFAOYSA-N	453.543	3.102	0	1	JGAF	
CCc1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(OC)c2OC)cs1	82069006	DGDZVJXYJJSHRA-SFHVURJKSA-N	453.564	3.380	0	1	JGAF	
O=C(N[C@H](Cc1ccccc1)C(=O)N1CCNCC1)c1coc(-c2ccc3ccccc3c2)n1	82080941	ZXXBBHMYFQFFFE-HSZRJFAPSA-N	454.530	3.268	0	1	JGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4cnccn4)C3)nc(NCc3cccs3)c2cc1OC	82119139	QXPWRVLLTKVBOJ-HNNXBMFYSA-N	491.577	3.119	0	1	JGAF	
COc1ccc(CCNc2ncc(C(=O)N3CCN(C(C)=O)CC3)c(-c3ccccc3F)n2)cc1	82152544	FTTZHEPGRURIHW-UHFFFAOYSA-N	477.540	3.250	0	1	JGAF	
CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(Br)cc3C2)C1	95594353	INWSAEXCXGHDBP-DDRMBWNKSA-N	478.431	3.071	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccncc2)C[C@@H]1C	95687792	XGJDEMLFYZDHTE-HOOSLVGPSA-N	454.571	3.046	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C	95688507	VGIZUFWCBMAECV-KGVIQGDOSA-N	491.633	3.141	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccccn1	95699720	LPJRRKTZANPNQV-AXHZCLLHSA-N	478.593	3.426	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cccc(F)c1)O2	95730756	OYMACNCEHZXLLK-MRXSJHDESA-N	455.530	3.246	0	1	JGAF	
C[C@@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)c1ccccc1	95885638	ZKOFYXRBCVEMOR-XNZCMHNBSA-N	467.566	3.095	0	1	JGAF	
O=C(C[C@@H]1SC(=O)NC1=O)Nc1nc(-c2ccc(I)cc2)cs1	96916350	ITTHADPGMNAKHH-JTQLQIEISA-N	459.290	3.095	0	1	JGAF	
O=S(=O)(N[C@H]1[C@H]2CC[C@H]1Cc1cc(OCCN3CC[C@@H](O)C3)ccc1C2)c1ccc(Cl)s1	101005560	JVXYJXUPEYPPEF-QQSSDERHSA-N	497.082	3.319	0	1	JGAF	
C[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)CCCC(=O)NCCCCCCO)C[C@H]2[C@H](O)/C=C/C(=O)O1	101044125	ZKZSNNPLPPNMIW-URPWZKKFSA-N	493.641	3.353	0	1	JGAF	
O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](n3ccccc3=O)CC2)C1	101448261	OWPZOIUERRHILB-IYARVYRRSA-N	488.514	3.140	0	1	JGAF	
Cc1ccc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)s1	118803932	SIPLUFHWHHQVCL-UHFFFAOYSA-N	486.605	3.421	0	1	JGAF	
C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	137665475	LOHYQIICSUGJLE-UKJSVPIISA-N	452.676	3.353	0	1	JGAF	
CN[C@@H]1CCc2ccc(CCNS(=O)(=O)c3cn(C)cn3)cc2[C@@H]1Cc1cccc(Cl)c1	143238923	BWMPTIVUSBYGFQ-XZOQPEGZSA-N	473.042	3.455	0	1	JGAF	
Cc1nc([C@@](C)(NC(=O)c2cc(O[C@@H](C)C(F)(F)F)c(C3(F)COC3)cn2)C2CC2)no1	146239130	XTLWPVIAWXEQMP-YPMLDQLKSA-N	458.412	3.353	0	1	JGAF	
CN1CCN(Cc2ccc([C@H]3CC[C@@H](Oc4nc(-c5ccncn5)cc(=O)n4C)CC3)cc2)CC1	146500541	JGEVAUYSLPKMQL-YHBQERECSA-N	474.609	3.090	0	1	JGAF	
COc1ccc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc(N)c4C#N)CC3)n2)cc1F	218705260	NVNKWJJSRWQTOL-UHFFFAOYSA-N	476.560	3.031	0	1	JGAF	
Cc1c(F)cncc1-n1c([C@H](C)Nc2nc(N)nc(N)c2C#N)nc2c(F)ccc(Cl)c2c1=O	220865269	ANIAHGLOTUMVMG-VIFPVBQESA-N	483.870	3.020	0	1	JGAF	
C/C=C(/C)C(=O)O[C@H]1[C@H]2O[C@@]2(C)C[C@H](OC(=O)/C(C)=C/C)[C@@H]2[C@@]1(C)[C@@H](O)C[C@@]2(O)C(C)C	238759687	UOXMDDHNODVBCV-PQWYSIJPSA-N	450.572	3.078	0	1	JGAF	
O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1	261187589	XYOCQKZCBWVHNF-AQYVVDRMSA-N	457.615	3.419	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](C)CO	299877086	GSOQKMSRPXRRJH-WUMKDDEVSA-N	482.621	3.219	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3c(F)cnc(Cl)c3[nH]2)C(C)C)cc1	586932549	GRKRFKXCPSGURP-OAHLLOKOSA-N	453.927	3.062	0	1	JGAF	
COC(=O)[C@@]1(CC[C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)CN(C(=O)OC(C)(C)C)CCC1=O	587392552	BTQREYPWDVJTMT-DQEYMECFSA-N	474.554	3.451	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)NCCC(=O)O)cc2)N1	587840820	MTDJVVGXIDQFKZ-ODXCJYRJSA-N	485.375	3.139	0	1	JGAF	
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC2(CC1)N[C@@H](C)Cc1ccc(F)c(Br)c12	587841028	PACXKZKLAKJNAZ-NSHDSACASA-N	471.396	3.142	0	1	JGAF	
CC(C)c1ccccc1OCCN1CCC(N(CC2CC2)S(=O)(=O)c2cnn(C)c2)CC1	653791323	JOXBOGQPSLSFIM-UHFFFAOYSA-N	460.644	3.488	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12CCC(=O)N1CCc3cccc2c31	963146167	PYXIKECYGVVJKA-QMHKHESXSA-N	455.536	3.316	0	1	JGAF	
C[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)nc2N1C1CCCC1	1857542277	WVPDDEACKJQZHD-QGZVFWFLSA-N	477.613	3.158	0	1	JGAF	
COC(=O)c1nnn(Cc2cn(-c3ccc(Cl)cc3)nc2-c2ccccc2)c1C(=O)OC	1857646291	LMEIJVMCCOWDPB-UHFFFAOYSA-N	451.870	3.406	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(=N)N)cc2)cc1	1857750723	NARNORNZVIFALG-FQEVSTJZSA-N	450.564	3.055	0	1	JGAF	
COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@](C)(CC[C@]4(O)C(C)(C)[C@H](O)CC[C@]42C)O3)cc1	2356414874	UAHDIKFHLMWTTE-NEPFPANBSA-N	470.562	3.452	0	1	JGAF	
COC(=O)c1cccc(C(=O)Oc2ccc(OC(=O)c3cccc(C(=O)OC)n3)c(Cl)c2)n1	1504871	CTNGHADVHMRQRA-UHFFFAOYSA-N	470.821	3.142	0	1	JGAF	
O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3cc(Cl)cc(Cl)c3)C2=O)c2cc(Cl)ccc21	14976702	VOCJBWXZCOYCSS-HXUWFJFHSA-N	467.692	3.275	0	1	JGAF	
CCN1/C(=C/C=c2/c(=O)s/c(=C\c3sc4ccccc4[n+]3CC)n2C)Oc2ccccc21	38146325	VYUSDLMQFQSKNA-HLBVJWHLSA-N	462.620	3.339	0	1	JGAF	
CS(=O)(=O)c1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(S(C)(=O)=O)c1	40975387	ZCOJEMMXFPJJRU-UHFFFAOYSA-N	496.954	3.153	0	1	JGAF	
CNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)c3cnn(C4CCC(=O)CC4)c3n2)cc1	45386890	WRCVEGVPVQBJJW-BGYRXZFFSA-N	475.553	3.296	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1	82197085	HUWDIHVMQKHVBV-VWQBXZHKSA-N	464.606	3.291	0	1	JGAF	
COC(=O)[C@H](C)Nc1cc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)ccc1OC	84615412	DDNKANXGUJYRAC-FEAKQIBJSA-N	479.551	3.280	0	1	JGAF	
CN(C)C[C@@H](OC(=O)N1Cc2c(n[nH]c2NC(=O)[C@H]2CCCCO2)C1(C)C)c1ccccc1	84708175	UESCTJSLTZCFEA-RTBURBONSA-N	455.559	3.408	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cccnc2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O	95702726	MZPCZFQZQMNBFI-NXMSCROESA-N	492.551	3.275	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1	95861311	ATJIIPBEGAKQFE-DRSNIGMVSA-N	498.455	3.241	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(CC1CCOCC1)CC31CN(C(=O)c2ccc(F)cc2)C1	95865343	QEAZEEIXWPACRH-XMMPIXPASA-N	493.579	3.485	0	1	JGAF	
COc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5ccncc5)cc4)[C@H]3C2)c1	95873610	SWKAUJYJFANBRE-ZONZVBGPSA-N	493.629	3.371	0	1	JGAF	
CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(F)cc1	95898904	HABLAPXLJDLSLY-YGKZAACZSA-N	488.572	3.259	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)NCCc1ccccc1	95901748	XBPCNRNKOXKUQA-LFSKCEFNSA-N	464.562	3.169	0	1	JGAF	
CC1(C)O[C@H]2OC(=O)C=C[C@]23[C@@H]1CC(=O)[C@]1(C)[C@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	96068568	ZYPFSBYGJYBBBK-JUABTMJFSA-N	468.502	3.261	0	1	JGAF	in-man
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(-c3ccccc3)c2C)cc1	142317082	BSCSTQGEEMCBHF-DFLSAPQXSA-N	464.558	3.166	0	1	JGAF	
COC12CC3C[C@@H](C1)C(Oc1cc(F)c(C(=O)NS(=O)(=O)N4CCC4)cc1Cl)[C@@H](C3)C2	142351362	DKJUXONHUVUCFU-IKGDLMHUSA-N	472.966	3.132	0	1	JGAF	
COc1ccc(Cl)cc1-c1cccc(S(=O)(=O)Nc2ccccc2S(N)(=O)=O)c1	148767600	ZIBUOVUBBSDTAG-UHFFFAOYSA-N	452.941	3.464	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1CC[C@@H](F)[C@@H](N)CO1	222638446	CLBMDJFCCUCGIO-LJWDBELGSA-N	466.489	3.173	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O	299879137	KHDMABCXGMKWKC-QPXUXIHVSA-N	472.626	3.224	0	1	JGAF	
CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	586938620	WZFWYBJPIOEMCX-KRWDZBQOSA-N	496.680	3.203	0	1	JGAF	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3cccc(I)c3[nH]2)c1	587231204	MQNONPVURQJTGX-UHFFFAOYSA-N	492.317	3.115	0	1	JGAF	
C[C@]1(c2ccc(S(=O)(=O)NCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587369197	FAARLGLSHILTQM-LADGPHEKSA-N	485.489	3.169	0	1	JGAF	
CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3S2(=O)=O)CC(=O)c2ccc3c(c2O1)CCCC3	587529553	ABMNWRKSAZWCAF-VWLOTQADSA-N	483.542	3.067	0	1	JGAF	
CCn1cc([C@@]2(CN3CCOCC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1	587756741	LTNHAQRBOBNXNF-QKKBWIMNSA-N	451.384	3.223	0	1	JGAF	
Cn1c(=O)c(S(=O)(=O)Nc2ccc(F)cc2)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21	653799585	LJAOCGMFRQJRAQ-UHFFFAOYSA-N	464.482	3.493	0	1	JGAF	
CCCn1cnc2c1c(=O)n(CCCC[C@]1(C)c3cc(OC)c(OC)cc3C[C@@H](C)N1C)c(=O)n2C	962570799	NTPFUWWSEZQQJK-DNOBIOAJSA-N	497.640	3.286	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@H]1c1ccc(N)nc1	963067432	QBSDMNKRLLVHEH-NPPFBWRTSA-N	452.511	3.232	0	1	JGAF	
CC(C)n1nc([C@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)cc1C1CC1	963685822	IRYBNQMMPGPWHZ-GNKBHMEESA-N	488.588	3.463	0	1	JGAF	
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@H]3C[C@H]32)c2ccccc12	1772575372	UOSLBPLDOIRCLP-XYPHTWIQSA-N	482.338	3.025	0	1	JGAF	
COc1cc(CN(C[C@@H](C)O)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O	1772600430	BYLFTEJATWWSIC-RTBURBONSA-N	482.577	3.102	0	1	JGAF	
COc1ccc2c(c1)CCN(C(=O)/C=C\C(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1	1857760238	HZWNTEIKOIMAGC-KOIKXXGWSA-N	488.563	3.224	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCOC(=O)C(C)(C)C)NC(=O)[C@@H]1C3	1911571189	VUVJUQNDSAIPOG-JBACZVJFSA-N	469.582	3.495	0	1	JGAF	
CNCO[C@@H]1Cc2c(cc(OCCO)c3c2CCc2cc(O)ccc2-3)O[C@H]1c1ccc(O)c(OC)c1	2356589544	JGIGRYFBKDEAIP-IAPPQJPRSA-N	493.556	3.481	0	1	JGAF	
C[C@@H](C=C[C@H](C)CC(=O)O)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356629353	BCOCYZFBZDJHOV-DCLBBOMESA-N	464.643	3.366	0	1	JGAF	
COc1ccc(CN2C(=O)[C@@H](CC(=O)NCC3CCCCC3)CC(C(=O)N(C)C)=C2C)cc1	61923352	ZMVCYWOAHVQUBN-OAQYLSRUSA-N	455.599	3.493	0	3	JGAF	
COc1ccc(CN2C(=O)c3ccccc3[C@H]2c2nnnn2-c2ccc3c(c2)OCCO3)cc1OC	95599733	OHIKSVUMNCCODQ-DEOSSOPVSA-N	485.500	3.196	0	3	JGAF	
COC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(F)cc3c2C)c(S(C)(=O)=O)c1	1911377	HQGLOZAWIWWMET-UHFFFAOYSA-N	457.526	3.340	0	1	JGAF	in-vivo
Cn1c(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)nc2ccccc21	2047652	MBHAURHGCAJBCN-HXUWFJFHSA-N	499.575	3.018	0	1	JGAF	in-vitro
COc1ccc(OC[C@@H](O)CNC2CCN(C[C@H](O)COc3ccc(Cl)c(Cl)c3)CC2)cc1	8616627	GLLVCRZCJVHXEL-OALUTQOASA-N	499.435	3.236	0	1	JGAF	
CC[C@@H]1CCC[C@H](C2(OC(=O)N3CC[C@@H](O)C3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1	28827233	QRFGJVKOXJWUCP-ZHALLVOQSA-N	456.992	3.398	0	1	JGAF	
C=C1C[C@H]2[C@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@]2(C)[C@@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@]12C	43509735	WDTCRLAUTPEYFK-LRPUBGSISA-N	472.534	3.039	0	1	JGAF	
Cc1c2c(=O)n(-c3ccc4nncn4n3)[nH]c2cc(=O)n1Cc1cccc(Oc2ccccc2)c1	64448557	BOYPOQAOJLYGIL-UHFFFAOYSA-N	465.473	3.067	0	1	JGAF	
CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1	68247151	VUOFPKJWKCCHBI-UHFFFAOYSA-N	452.511	3.435	0	1	JGAF	
C[C@H]([C@@H](O)CC[C@@H](C)CO)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	84672295	SJLLAOHWHAIKHM-YFCMGWRYSA-N	450.660	3.274	0	1	JGAF	
CCOC(=O)[C@@H]1[C@H](c2ccc(O)cc2)c2c(c3ccccc3oc2=O)O[C@]1(O)C(F)(F)F	95561866	KUTHXJAISVWRNU-KUDFPVQQSA-N	450.365	3.453	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cncnc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95680480	JOIQTQSMOOZUOJ-IMWIBFENSA-N	498.628	3.014	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCC(F)(F)F)C[C@H](C)[C@H](OC)CN(C)C2=O	95691442	KMNKNOWYKUKVAH-RZQQEMMASA-N	489.535	3.030	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)Cc1cncnc1	95711182	MXSDWDUFEFSQDV-XFAGBWLFSA-N	479.556	3.030	0	1	JGAF	
COc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)O)O[C@H]2CO3)c1	95889514	VQAXLCHOWXAFBB-LMNJBCLMSA-N	469.494	3.195	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1	95899253	IXCVUUQJXDNEMP-SNXCTZGFSA-N	494.544	3.111	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@H]1O2)c1ccc2c(c1)OCO2	95899767	MXUISHYECRQNCZ-DZVUWMEYSA-N	494.544	3.065	0	1	JGAF	
CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(NS(C)(=O)=O)cc5)cc34)cn2)CC1	96274042	IQRXAUWLIOHTSN-UHFFFAOYSA-N	494.577	3.495	0	1	JGAF	
COC(=O)[C@@H](C)Nc1cc(NS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)ccc1OC	96908619	KFSANEOENJHFIB-ATWMFIQVSA-N	480.539	3.107	0	1	JGAF	
CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N[C@H]4CCC[C@@H](C)[C@@H]4C)CC3)cc2C[C@@H]1C	103738109	HGVGEQWWCDXFSL-YDSTWLSQSA-N	475.655	3.326	0	1	JGAF	
c1ccc(-c2cc(CNc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCOCC4)n3)on2)nc1	140452488	SDWDOHSEWUGWHZ-UHFFFAOYSA-N	459.514	3.319	0	1	JGAF	
Cc1cc(=O)oc2cc(OCCCCn3cc(CN4C(=O)c5ccccc5C4=O)nn3)ccc12	169311499	LCLICUYILAPMGL-UHFFFAOYSA-N	458.474	3.348	0	1	JGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]35CO[C@@](C)(O)[C@H]3CC[C@]45O)C2)O[C@@H](C)[C@H]1N	255281345	XPLAXRSHXHPUNS-SDSGOJFPSA-N	493.685	3.341	0	1	JGAF	
N=C(O)n1cc(NC(=O)N2C[C@@H]3O[C@@H]3[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21	473153264	DWLXOTAQYMLUML-WDSOQIARSA-N	471.876	3.075	0	1	JGAF	
CN(Cc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)S(=O)(=O)c1cccnc1	586928541	FFKRSIYCJLZLBA-UHFFFAOYSA-N	491.982	3.233	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(Br)c(C)nc2[nH]1	586945561	JDIGKPFYORDJDB-CYBMUJFWSA-N	465.373	3.462	0	1	JGAF	
COc1cc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)ccc1OCC(=O)NC(C)C	587220126	FENIJHBFWWDLII-UHFFFAOYSA-N	462.510	3.201	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(CC)C(=O)c2cc(OC)c(OC)c(OC)c21	587476538	PTYKPFREAFIZSH-RUZDIDTESA-N	469.490	3.234	0	1	JGAF	
C[C@H]1CNC[C@@H](C)N1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1	1772613180	IKMRFDFNQYTUNP-HDICACEKSA-N	472.597	3.380	0	1	JGAF	
Cn1nnc(-c2ccc3[nH]c4nc(Cc5ccccc5)nc(N5CCC[C@@H](CO)C5)c4c3c2)n1	1857547578	JKRVXMUHFVFXEO-QGZVFWFLSA-N	454.538	3.101	0	1	JGAF	
CCCSc1nc(Cl)c2c(n1)N(Cc1ccccc1)[C@H](C(=O)NCCCN1CCOCC1)N2	1857745454	XEQQJYRKZCSWTJ-OAQYLSRUSA-N	491.061	3.229	0	1	JGAF	
NC(=O)c1cccc2c(=NCc3c(F)cccc3C(F)(F)F)[nH]c(N3Cc4c[nH]nc4C3)nc12	1857756842	MQPWNHHLCSGLJG-UHFFFAOYSA-N	471.418	3.164	0	1	JGAF	
c1cn2cc(-c3ccc4c[nH]nc4c3)[nH]c(=Nc3ccc(N4C5COCC4COC5)cc3)c2n1	1911579414	YJADHXZEBFTVGO-UHFFFAOYSA-N	453.506	3.042	0	1	JGAF	
CO[C@@H]1C[C@]2(CC[C@]3(O2)[C@](C)(OC(C)=O)C(=O)C[C@@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]23C)CO1	2356531748	LKSFITIHGZYUMQ-GJNUHQJZSA-N	466.571	3.336	0	1	JGAF	
CC1=C[C@H](CNC(=O)NCc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1	2356660127	FQHRWHOFCANQLA-GVAUOCQISA-N	470.658	3.179	0	1	JGAF	
CC(=O)CCCCCCCCCCCCC[C@H](CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O	2356838859	MEAJUUJYPAPHKC-BRRROHAZSA-N	460.608	3.334	0	1	JGAF	
COCC1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2cccc(Oc3ccccc3)c2)CC1	11841849	QSUZWQYEUYKDTP-DEOSSOPVSA-N	451.567	3.054	0	3	JGAF	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1	773300	PRLGDOUVYWFCBU-UZKOGDIHSA-N	471.941	3.234	0	1	JGAF	
COCCNC(=O)C[C@@H]1c2nc(NCc3ccccc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222512	CXXSBVCFSLFARA-NWVKHJTRSA-N	487.666	3.323	0	1	JGAF	biogenic
COC(=O)C[C@H](NC(=O)OCc1ccccc1)[C@H](C(=O)OCc1ccccc1)C(C)(OC)OC	5835590	AYSMXTMZYGAXMX-RBBKRZOGSA-N	473.522	3.213	0	1	JGAF	
COc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2cccc(F)c2)c2ccccc23)cc1OC	8597693	VPGTZZTXXSHOSU-RUZDIDTESA-N	496.516	3.004	0	1	JGAF	
CCc1ccc(NC(=O)CN2C(=O)[C@@H]3CCCN3c3ccc(S(=O)(=O)N(CC)CC)cc32)cc1	8602806	RYWOYYODIBXQPQ-QFIPXVFZSA-N	484.622	3.234	0	1	JGAF	
COc1ccc2ccc(S(=O)(=O)N[C@@H]3CCN(Cc4ccc5nc(N)ccc5c4)C3=O)cc2c1	26575261	QTMHKYIZBVUMKD-HSZRJFAPSA-N	476.558	3.058	0	1	JGAF	
O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3c2=O)cc1	29133787	BMNQZQLFLYGSKQ-UHFFFAOYSA-N	482.418	3.487	0	1	JGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@@H]3CCCC4(C3)OCCO4)cc2)cc1	29565082	KVNBSMBKXVJFRN-WIYYLYMNSA-N	461.536	3.027	0	1	JGAF	
O=C(NCc1ccccc1)Nc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1	66111686	FNPVKSFPBMSPGW-DEOSSOPVSA-N	472.545	3.421	0	1	JGAF	
Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1	68250104	CETAULDFJQHIIO-UHFFFAOYSA-N	466.535	3.459	0	1	JGAF	
CN(c1cccc(CO)c1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1	71315862	LWLYTBIEINCWJQ-UHFFFAOYSA-N	476.581	3.154	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C(=O)OCCCCN(C)C)C(C)C)cs2)c1	82082602	QKWLXZGJCSEAII-HXUWFJFHSA-N	463.600	3.467	0	1	JGAF	
COc1cc2nc(N(C)C[C@@H](O)c3ccccc3)nc(NCCCN3CCCC3=O)c2cc1OC	82131719	NJYNAONIBAVQFT-OAQYLSRUSA-N	479.581	3.241	0	1	JGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CC(C)C	82165788	FAXRFEOKTFVWIZ-ZEQRLZLVSA-N	486.657	3.201	0	1	JGAF	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1ccc(C)cc1)C3	82196138	ZSJKQQWEOVJGPA-UHFFFAOYSA-N	462.472	3.373	0	1	JGAF	
CC(C)[C@@H]1Cn2c(c(NC(=O)c3ccncc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1	82206867	BOFMXUQQSWCKKN-KRWDZBQOSA-N	474.348	3.463	0	1	JGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C(C)C	82237107	JGPKABSZDIJGSQ-FCHUYYIVSA-N	493.048	3.012	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1nccs1)[C@@H](C)CO2	95686764	ZZMCFFRZGQWNAI-XGHQBKJUSA-N	474.627	3.498	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95687696	AKGRYRXGPVSFRJ-XFAGBWLFSA-N	467.566	3.291	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)c1ccncc1	95716564	AFRNSCQDZLFFKD-PNCHPQGNSA-N	464.566	3.036	0	1	JGAF	
CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95846037	DGSOXKKLHVIDDH-AZXNSQLWSA-N	492.661	3.231	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NC1CCC1	95887383	KPSAIAGNOOFEEI-GIYDNNGJSA-N	486.396	3.193	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cscn3)ccc2OC[C@@H]2O[C@H](CC(=O)N3CCCCC3)CC[C@@H]21	95888174	XTBTWIBDCYHIOH-XJABCFGWSA-N	498.605	3.179	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)Cc2ccccc2OC)C1	104543354	PIWXYUUXLUFLOE-YADHBBJMSA-N	484.593	3.358	0	1	JGAF	
CNc1ncc(-c2ccc([C@](C)(c3noc(-c4cnn(CC(=O)N(C)C)c4)n3)C3CC3)cc2)cn1	114355768	RSBXBWGJEUGOFA-VWLOTQADSA-N	472.553	3.236	0	1	JGAF	
O=C1CCCN1CCOc1cc(-c2cnn(CCO)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2	143361340	LHHPUZVDHKXNCW-XMMPIXPASA-N	487.478	3.322	0	1	JGAF	
CCOC(=O)C[C@H]1CCCN1C(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)n2c1COCC2	143898602	ZVPDFDSFJWPWDP-VQIMIIECSA-N	471.529	3.206	0	1	JGAF	
O=C(N[C@@H](C(=O)N[C@@H]1CCCc2ccccc21)c1cccnc1)c1ccc(-n2cncn2)cc1	148664838	BMIWGAPTSPJEJO-DNQXCXABSA-N	452.518	3.327	0	1	JGAF	
NCCCCCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1	168407979	SDNITIKYBSZBOK-PIKOESSRSA-N	478.406	3.278	0	1	JGAF	
CCNCc1ccc(C(=O)Cn2ncc(OCc3ccc(Br)cn3)cc2=O)c(C)c1	169711474	URBFIJMYJQDMJM-UHFFFAOYSA-N	471.355	3.281	0	1	JGAF	
CC(C)n1ncnc1-c1cn2c(n1)-c1cnc(N3CCC[C@H]3C3CCN(C)CC3)cc1OCC2	203779792	JGGAMPXRBOZEIF-NRFANRHFSA-N	462.602	3.488	0	1	JGAF	
Cc1cccc(C(=O)N[C@@H]2C[C@H](c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCOCC3)C2)n1	205252402	PGLFCPNVDCEYOK-AZUAARDMSA-N	476.499	3.449	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3c(N)ccnc3[nH]2)CC1	586927417	XSCFPBWFNLRICX-UHFFFAOYSA-N	457.556	3.380	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3c(F)cnc(Cl)c3[nH]2)C(C)C)cc1	586932547	GRKRFKXCPSGURP-HNNXBMFYSA-N	453.927	3.062	0	1	JGAF	
Cc1ccc2nc(N3CCN(C)CC3)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(=O)n2c1	587591837	XCVFYUDDWVOQKW-NVQXNPDNSA-N	498.539	3.163	0	1	JGAF	
COC(=O)C1=NN(c2ccc(OC)cc2)C(=O)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587765374	CFVADFIHSJPFJN-VERVWZFWSA-N	490.329	3.292	0	1	JGAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1	587873001	SRPHTRFKKOQQLP-UHFFFAOYSA-N	487.553	3.382	0	1	JGAF	
Cc1cc(C)nc(-n2cc([C@@]3(c4ccccn4)N[C@H](C(=O)C(F)(F)F)Cc4ccccc43)nn2)n1	962765741	MZDWOLPFXXACLQ-FDDCHVKYSA-N	479.466	3.007	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2cnn(-c3ccccc3)c2C)NCCc2cc3cccc(OC)c3nc21	963072865	ZLMYOJMDWDZEOJ-HHHXNRCGSA-N	470.529	3.259	0	1	JGAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(CN1CCN(C)CC1)c1ccc(Br)cc1	963605786	HGVOOKFELPTVEH-XDHUDOTRSA-N	474.443	3.492	0	1	JGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@]2(CCc3cc(F)cc(F)c3C2)N1	963688761	VRCZIWVFRVSKMA-PNIUZAESSA-N	492.522	3.381	0	1	JGAF	
C[C@H]1CN(Cc2ccccc2)C[C@@]12c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1	963731796	PJAHEPYILYMYQW-RQHPVGPGSA-N	499.611	3.147	0	1	JGAF	
Cc1ccc2c(c1)CC[C@]21NC(=O)c2c3c(c(O)c(=O)n21)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3	1772581229	RCGWAMIVNITIRE-AREMUKBSSA-N	493.922	3.244	0	1	JGAF	
CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-n3ccc4ccccc43)nn2C)cc1	1857602153	BVHNRXJKSDANQZ-QGZVFWFLSA-N	494.573	3.192	0	1	JGAF	
CC(C)[C@@H](O)C=C[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356380838	SKNLGWKCGJLAJY-OBNGHNKUSA-N	450.660	3.272	0	1	JGAF	
CC(=O)O[C@H]1CC=C(C)C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)(C)OC(C)=O)[C@H](OC(C)=O)C=C(C)[C@@H]32)[C@@]1(C)O	2356406900	KQQHVEXNRNICRI-TZKPRIQISA-N	478.582	3.259	0	1	JGAF	
C[C@@H]1C(=O)[C@H](C)[C@H](Nc2ccccc2C(=O)O)[C@H](C)[C@@H](c2cc(O)cc(O)c2)OC(=O)C[C@H]1O	2356764397	FJQZRIZEYZKFCA-CWBUBUKFSA-N	471.506	3.103	0	1	JGAF	
CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NCCc4ccc(O)cc4)n[nH]c2-3)C(=O)O1	11524582	HMQIEEBSLQYLFI-NRFANRHFSA-N	475.549	3.387	0	1	JGAF	
CC(C)c1ccccc1NC(=O)N1CCC[C@H]1C(=O)N1CC[C@H]2[C@H]1[C@H](C)C(=O)N2C(=O)C1CC1	13527874	BRJCBFZKZROQMC-IRNNPGBSSA-N	466.582	3.191	0	1	JGAF	
CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(Cl)cc1c2C[n+]1ccccc1	29127154	YPKSUVPQLDCTIH-HHHXNRCGSA-N	488.951	3.459	0	1	JGAF	
COc1cc2c(cc1OC)[C@H](c1ccc(Br)cc1)N(C(=O)CN1CCOCC1)CC2	35034050	CKINBMAZZYXVMY-QHCPKHFHSA-N	475.383	3.273	0	1	JGAF	
CN(C)C1CCN(c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCO3)cc2)CC1	35821701	MTCKSOJIFAZAKF-RUZDIDTESA-N	492.599	3.090	0	1	JGAF	
CN1CCN(C/C=C/c2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1	36178054	CFDDYAKTYCLXPH-RMKNXTFCSA-N	469.607	3.325	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCO)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)c1	82214066	AYVGZNDVJOFGJR-RRPNLBNLSA-N	488.584	3.200	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCC2)Oc2ncc(Br)cc2C1=O	95701870	YTHOKDCUFQOJKO-ZRGWGRIASA-N	454.409	3.186	0	1	JGAF	
Cc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)O)O[C@H]2CO3)cc1	95888269	REMFCGXSNZVJRU-CUWPLCDZSA-N	453.495	3.494	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1)NCCc1ccccc1	95901828	ZFEMWODPVTXMHX-UFUIAINPSA-N	487.556	3.077	0	1	JGAF	
COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2C[C@@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O	100234292	LBCMMCVJWBRFPN-SKXOIHSPSA-N	484.545	3.335	0	1	JGAF	in-vitro
CC(=O)Oc1cc(/C=C/c2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)cc(OC(C)=O)c1	114445392	FSODBKNZABNTHI-VOTSOKGWSA-N	470.430	3.484	0	1	JGAF	
CO[C@@H]1CCN(C(=O)Nc2cn(C(N)=O)c3ccccc23)[C@@H]1C(=O)NCc1cccc(Cl)c1F	148527328	CGDWEHLXZFXUOT-QUCCMNQESA-N	487.919	3.298	0	1	JGAF	
CC(C)[C@@H](O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149157300	VDQZYRCKECVTGJ-IVMBPFOVSA-N	479.547	3.437	0	1	JGAF	
CC(C)(O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149174748	VVHDUJMGCXXKHJ-UHFFFAOYSA-N	465.520	3.191	0	1	JGAF	
CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NCC5(C)COC5)c4)c2C1)CC(C)(C)CC3=O	169308144	BBERRDWXGILBQQ-UHFFFAOYSA-N	450.583	3.168	0	1	JGAF	
Cc1cc(CN2C[C@@H]3C[C@@H](C2)C3O)ccc1C(=O)Cn1ccc(OCc2ccccc2)cc1=O	169711387	RPJAPBFBXJXMOO-GOTSBHOMSA-N	458.558	3.431	0	1	JGAF	
CN1CCN(C(=O)c2cc(Nc3ncc4cc(CN=O)n(C5CCCC5)c4n3)cn2C)CC1	169727783	QURBHJPQZDAPGP-UHFFFAOYSA-N	450.547	3.283	0	1	JGAF	
COC(=O)c1ccc(COc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3CCCO3)nc2=O)cc1	209710549	HNJNMWYFPRLYNK-NRFANRHFSA-N	462.502	3.390	0	1	JGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc4c(cc3[nH]2)OCO4)cc1	586933620	UEBFXNKMSZVIGC-UHFFFAOYSA-N	478.486	3.036	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(Br)cc(F)c3[nH]2)cc1	586940107	IUALAHOQJVSYDP-KRWDZBQOSA-N	495.374	3.415	0	1	JGAF	
O=S(=O)(NCc1nc2cccc(I)c2[nH]1)c1ccc(Br)s1	586942400	LKDCBAKDZLPAIR-UHFFFAOYSA-N	498.165	3.470	0	1	JGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc(CS(=O)(=O)NC4CCC(C)CC4)[nH]c3c2)cc1	586952976	OTOOJEGPYBHADI-UHFFFAOYSA-N	492.623	3.370	0	1	JGAF	
O=C1COc2cc3[nH]c([C@@H](NS(=O)(=O)c4ccc(F)cc4)c4ccccc4)nc3cc2N1	587171457	OWLXOAATLKPUKK-NRFANRHFSA-N	452.467	3.101	0	1	JGAF	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(F)cc(Br)c3[nH]2)c1	587230198	GCDOBTFLKYAREH-UHFFFAOYSA-N	463.307	3.412	0	1	JGAF	
CCCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCOCC1	621429327	GSQDDWYUKCPOJE-SESRGERUSA-N	476.639	3.314	0	1	JGAF	
CC[C@H](CN1CC[C@@H](CNC(=O)/C=C/c2ccc(Cl)cc2)N[C@@H](CN)C1=O)c1ccccc1	1772579712	CNWLCDIGGDAHHY-ZIICXXTASA-N	469.029	3.181	0	1	JGAF	
Cn1ncc(Br)c1-c1coc(C(=O)N[C@H]2CNC[C@@H]2c2ccc(F)c(F)c2)c1	1857550950	UUSGUNAIYOBCNR-WBMJQRKESA-N	451.271	3.206	0	1	JGAF	
CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c[nH]nc4n3)c(F)c2)o1)C(C)C	1857647845	YQMNQZDDRYQFJG-SFHVURJKSA-N	498.540	3.250	0	1	JGAF	
COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cc(F)cc(F)c3)[C@H](O)[C@@H]2[C@@H]1C	2356310706	DLEIHCAPCXBQFY-VBTPPPLFSA-N	466.569	3.172	0	1	JGAF	
C=CC(C)=CC[C@H]1[C@@](O)([C@H](O)SC[C@@H](NC(C)=O)C(=O)O)[C@@H](O)C[C@H]2C(C)(C)CCC[C@]21C	2356796042	MTFOIHQNFFXXRF-MWRHORCBSA-N	483.671	3.094	0	1	JGAF	
CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)cc1OC	4080903	MCWNZQCACVHNNW-ZCYQVOJMSA-N	468.598	3.320	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NCCO	4152157	XYMIUROGKRXGBJ-IEBWSBKVSA-N	451.292	3.187	0	1	JGAF	
O=C(NCCc1ccccc1)c1c[nH]c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2c1=O	6296497	AFFNHSVVKKGXCV-UHFFFAOYSA-N	473.554	3.252	0	1	JGAF	
CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2ncn(CC(=O)O)c12	29466076	LPSIVANHQOKDRV-UHFFFAOYSA-N	469.509	3.175	0	1	JGAF	
C#CCOC(=O)/N=c1\[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1	34631234	YOESWAGAIFDFHR-AREMUKBSSA-N	452.470	3.016	0	1	JGAF	
COc1ccccc1N1CCN(CCN2C(=O)C[C@H](c3ccccc3C(F)(F)F)C2=O)CC1	40952045	GOEXOMLJRFZXRX-GOSISDBHSA-N	461.484	3.379	0	1	JGAF	
COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)/C=C/c4ccc5[nH]c(=O)ccc5c4)CC3)c2c1	45324629	OJQXALYAYJSXSI-GEWAHEFESA-N	498.583	3.412	0	1	JGAF	
Cc1cccc2c1CCC1(CCN(c3ccc(C(=O)NC[C@H](O)c4cccnc4)nn3)CC1)O2	45339752	JRWYOUUHSXSYPM-QFIPXVFZSA-N	459.550	3.008	0	1	JGAF	
C/C(=C\[C@@H](C)CC/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1	45495056	KQMZBXBCURCJFW-MSBHJZEBSA-N	477.598	3.086	0	1	JGAF	
O=C(NCCc1ccccc1)Nc1cccc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1	66111689	CMOUJJXISYBJJA-RUZDIDTESA-N	486.572	3.464	0	1	JGAF	
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1cccc(OCCCOC)c1)C(C)C	79138612	MLNLAFLMEAXSGF-KAKDDGLXSA-N	493.689	3.125	0	1	JGAF	
COCC(=O)NCCCCNc1nc(NCc2ccccc2OC)c2cc(OC)c(OC)cc2n1	82118527	KMOKMXMFBNUQNJ-UHFFFAOYSA-N	483.569	3.222	0	1	JGAF	
Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc5ncccc45)CC3)ccc2s1	95605941	OKWLSLYKGGMTAW-LJQANCHMSA-N	491.617	3.149	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCc1ccccc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95687197	LFNIRAIRWDCZQU-SWYRRKHMSA-N	497.636	3.320	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C)[C@@H](C)CO3)c1	95687963	KASSFFCWQJULDI-YTZAWJCFSA-N	469.582	3.383	0	1	JGAF	
CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CC1CCCC1)[C@H](C)CO2	95690185	CQIKJOZGEFZHGH-GLDPYIMESA-N	495.686	3.444	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN[C@H](C)CO3)c1	95693618	OOHQDHOXZWVAAU-QZMQVMSPSA-N	455.555	3.041	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@H]1CN(C)C(=O)C1CCCCC1	95702002	VVPBFVZIGKKTGA-GLDPYIMESA-N	480.609	3.402	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C(=O)C2CC2)C[C@@H]1C	95796647	KLQOHWFIBXHHTM-MDOVXXIYSA-N	499.530	3.320	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@@H]3[C@@H](CN3Cc3cc(-c4ccccc4)on3)O2)cc1	95797535	HEANJGJHUZJNCL-KIFXHHALSA-N	453.564	3.360	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3)O[C@@H]1CO2	95892051	OACOLDQCQROFCY-KIFXHHALSA-N	494.592	3.305	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCC1CC1	95899877	HAIWIOZAFYTMPU-FVSDWULHSA-N	469.513	3.380	0	1	JGAF	
CN(C)c1cnc(-c2nc(=O)n(CC[C@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1	96907451	WYJSWDJMPDRABG-QGZVFWFLSA-N	486.536	3.030	0	1	JGAF	
CSc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)c1	100994165	WDNZMSUKQNKIIT-NNIVGBBESA-N	481.618	3.109	0	1	JGAF	
CCCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	100994211	YNPPLIYNFYQQRC-BUSYQMPGSA-N	495.620	3.279	0	1	JGAF	
O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(COC4)C3)c(Cl)c2)C1	113148828	SHMXOKMXQHMVJZ-UHFFFAOYSA-N	466.925	3.126	0	1	JGAF	
NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1	114567861	PXGACZIIBAUFAF-VWLOTQADSA-N	474.561	3.181	0	1	JGAF	
C[C@@H]1CCCCN1C(=O)[C@@H](CCn1cccc1C#N)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1	115082767	WPYNFVJDHQRBAL-AUUYWEPGSA-N	498.436	3.387	0	1	JGAF	
CCOC(=O)[C@@H](C#N)[C@@H](c1cc2cc(OC)ccc2n2nnnc12)P(=O)(OCC)OCC	140077791	CSVCXUICFXIEFY-FUHWJXTLSA-N	461.415	3.296	0	1	JGAF	
CCCN(C=O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149178378	WMALPWNVHOVBTP-KDURUIRLSA-N	492.546	3.041	0	1	JGAF	
CO[C@H]1/C=C/CC/C=C\C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/C(C)=C\[C@@H](C)[C@@H]1O	169298903	OGYMUMAKGYYNHV-JXGMMJJUSA-N	489.609	3.191	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4C[C@@H]5CC[C@@H](C4)O5)ncc3Cl)C2)cc1	261162962	RFVLHCYBYMVVHL-FCRQHZQGSA-N	471.989	3.352	0	1	JGAF	
COC(=O)[C@@]1(Cc2cc(OC)c(OC)c(OC)c2)CC(=O)O[C@@H]1c1cc(OC)c(OC)c(OC)c1	299836988	OABADQSYOAUUPM-NOZRDPDXSA-N	490.505	3.128	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OC	299874483	BLRJUQZWGSYZHP-XDWXJERXSA-N	496.648	3.380	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@@H](C)CC)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1	299875967	DVKVJGKTWFOAHG-MLDBQTBOSA-N	492.657	3.336	0	1	JGAF	
CC(=O)NCCNc1ncc(C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1	299880664	MQPVARYKOKOKJV-QUUBWDHISA-N	480.569	3.400	0	1	JGAF	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccc(O)cc34)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1ccccc1	504122496	YWCNVCLVXXKACE-GOIZPCHYSA-N	478.508	3.041	0	1	JGAF	biogenic
O=S(=O)(NCCc1nc2cccnc2[nH]1)c1cc(Br)ccc1Br	586942382	DXJROJAELXQRFW-UHFFFAOYSA-N	460.151	3.004	0	1	JGAF	
CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4nc(Br)c[nH]c-4n3)cc2)cc1	586944861	YZTCRALJZVHHKJ-UHFFFAOYSA-N	486.351	3.415	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cncc(Br)c2[nH]1	586945517	IDQIGHNKHIAKIV-LBPRGKRZSA-N	451.346	3.153	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2c(Br)ccnc2[nH]1	586945717	KODVLGXPGWGSOQ-GFCCVEGCSA-N	451.346	3.153	0	1	JGAF	
Nc1ncc(Cl)nc1-c1nc2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2[nH]1	587087382	PSOAATLRXNWKDB-UHFFFAOYSA-N	487.890	3.227	0	1	JGAF	
CCOC(=O)c1cc(Br)c2[nH]c(CNS(=O)(=O)c3ccc(F)c(F)c3F)nc2c1	587135002	ZSVGMXWESAALLZ-UHFFFAOYSA-N	492.273	3.398	0	1	JGAF	
C[C@]1(c2ccc(S(=O)(=O)NCCCC(=O)O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587609030	UJNQXIAXUHHFTC-RCZVLFRGSA-N	497.525	3.412	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2[nH]c(C)c(C(=O)OC)c2C)c2ccsc2CCN1Cc1cccnc1	962998680	PANRPDHCBWWRBJ-RUZDIDTESA-N	481.574	3.309	0	1	JGAF	
CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4ccc(F)c(F)c4)CC3)n2)c1	1772584181	VQVUFKXGMQSLJI-UHFFFAOYSA-N	454.481	3.439	0	1	JGAF	
C[C@@H](C(=O)NCCF)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1	1772619830	GXTLUQMDJBVSIN-RHSMWYFYSA-N	470.467	3.497	0	1	JGAF	
CP(C)(=O)c1ccccc1N=c1[nH]c(=Nc2cnn(C3CCOCC3)c2)[nH]c2[nH]ccc12	1857569873	PJEJQXHHPZXRCG-UHFFFAOYSA-N	451.471	3.085	0	1	JGAF	
COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)c1	2356750892	LVIRZOOCUHJQQF-GYKHTSFTSA-N	492.535	3.344	0	1	JGAF	
CCc1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)noc2C)cc1	6577420	QQZHGMHCCTZSIR-UHFFFAOYSA-N	457.508	3.417	0	3	JGAF	
O=C(C(=O)N1CCC(CNS(=O)(=O)c2ccccc2OC(F)(F)F)CC1)c1cccs1	199719244	JIYVYTQCSNPSHJ-UHFFFAOYSA-N	476.498	3.047	0	3	JGAF	
O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1ccc(I)cc1	3940347	HGFSZXHKJHVCNO-UHFFFAOYSA-N	494.358	3.050	0	1	JGAF	
CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCCN1CCCC1=O	4042924	LZIYDPZHYIYIFK-AOYPEHQESA-N	478.593	3.372	0	1	JGAF	
O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CCCN(S(=O)(=O)c2cccc3nonc23)C1	8594132	MFRGZARPXDVUAJ-LBPRGKRZSA-N	454.430	3.281	0	1	JGAF	
COc1ccc(OC)c(S(=O)(=O)N2CCC3(CC2)N=C(SC)C(c2ccccc2)=N3)c1	9300185	HCOIPCQUFZWQHB-UHFFFAOYSA-N	459.593	3.449	0	1	JGAF	
O=C(Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2)c1)C1CC1	13703857	AKDDQOOXABRYDQ-UHFFFAOYSA-N	476.687	3.437	0	1	JGAF	
Cc1cnc(NCCc2ccc3c(c2)CCC3)c(=O)n1CC(=O)NCc1ccc2[nH]ccc2c1	13818860	AGLNDZYNMDYQFP-UHFFFAOYSA-N	455.562	3.493	0	1	JGAF	
COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4cnc5ccccc5c4)CC3)[C@@H]1CO2	22930641	SWMRFMZFBGUQMK-LVXARBLLSA-N	474.561	3.181	0	1	JGAF	
C[C@@H]1C[C@H]2[C@H]3CCC4=Cc5c(cnn5-c5cccnc5F)C[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO	27625320	FVNYHVCYUWRLOS-GRDLIHSNSA-N	495.595	3.098	0	1	JGAF	
CC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(=N)N)c1	28223070	VNMJDJUMSGRWPP-ZEQRLZLVSA-N	476.602	3.090	0	1	JGAF	
CC(C)CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	29401658	OMCUMKUZXWFIDW-LOSJGSFVSA-N	487.604	3.326	0	1	JGAF	
COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1CC[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1	32138435	IHDCOJWTGMPKHS-OOJGUYTRSA-N	474.458	3.105	0	1	JGAF	
CC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)CCc2ccccc2)C(=O)N1C(=O)CCCc1ccccc1	45285970	NIGQJHUEVLJHRJ-VLGQDORFSA-N	451.519	3.448	0	1	JGAF	
O=C1COc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(I)c3)cc2N1	59203342	RQKDRBJZIZMTJK-JOCHJYFZSA-N	498.276	3.476	0	1	JGAF	
CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)N1CCCCC1	82084240	NNIQBGFZNSUZDP-SFHVURJKSA-N	481.043	3.401	0	1	JGAF	
CC[C@H](COC)Nc1nc(NCCCNC(=O)c2ccoc2)nc2cc(OC)c(OC)cc12	82118665	WYPZFZLMRMMCKN-MRXNPFEDSA-N	457.531	3.309	0	1	JGAF	
CCCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1	82210991	MXRXJAGSPYZVRJ-DHIUTWEWSA-N	457.615	3.241	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2c(NC(=O)C3CC3)cccc2C1=O	95837641	IJMUFGMZKTZRQC-IMWIBFENSA-N	465.594	3.387	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1	95892062	BQTFYWBFEVOYIE-FBBABVLZSA-N	499.568	3.232	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)NCCc1ccccc1	95901750	XBPCNRNKOXKUQA-FWSIMYTDSA-N	464.562	3.169	0	1	JGAF	
CN1CCN(c2cccc(Cc3nc4c(-c5cccc(S(C)(=O)=O)c5)cccn4n3)c2)CC1	96169586	VGBCAESMTCDUDW-UHFFFAOYSA-N	461.591	3.142	0	1	JGAF	
O=C(Nc1c(C(=O)N2CCC2)ccc(F)c1F)c1nc(C2CC2)cnc1Nc1cncnc1	169701929	BLEDRZXVUCXCDG-UHFFFAOYSA-N	451.437	3.264	0	1	JGAF	
C[C@H](O)[C@@H](O)c1cnc(N2CCN(C(=O)Nc3nc4ccc(F)cc4s3)[C@@H](C)C2)c(F)c1	206129123	MQPBHEWOPCYNQT-OAVHHTNSSA-N	463.510	3.126	0	1	JGAF	
O[C@H](CNc1cc(-c2ncc3ccn(C4CCNCC4)c3n2)ccn1)CN1CCc2ccccc2C1	219779098	ICEKRFYVADUYCB-RUZDIDTESA-N	483.620	3.249	0	1	JGAF	
C[C@H]1O[C@@H](O[C@H](C)[C@@]2(O)CC[C@H]3[C@@H]4C=C[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C[C@H](O)[C@@H]1O	255272860	VFNBNCCUYWJGKL-VXRBIIHXSA-N	464.643	3.159	0	1	JGAF	
O=C(c1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(c2cccc3nc(O)oc23)CC1	473145459	VMATVFNOMSFWNE-HXUWFJFHSA-N	473.529	3.326	0	1	JGAF	
O=C1CCc2cc3nc(-c4cc(S(=O)(=O)NC5CC5)ccc4Br)[nH]c3cc2N1	586951652	SVWBFTCWEFFQTF-UHFFFAOYSA-N	461.341	3.318	0	1	JGAF	
NS(=O)(=O)c1cccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c12	587171473	POTAWYSQSCMPPG-UHFFFAOYSA-N	480.930	3.471	0	1	JGAF	
CS(=O)(=O)c1cc2c(nc1O)CCC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587606655	IOSFNORSOJJTCH-CVDCTZTESA-N	453.472	3.090	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)NCC23CN(C(=O)OC(C)(C)C)C3)N1	587776692	YEQMHHMVSWRRFP-XUSGNXJCSA-N	468.367	3.075	0	1	JGAF	
CCOC(=O)[C@@H]1C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)[C@H](C(=O)OCC)CC1=O	587799846	ULAXOJDIVAJJCK-NCSQUDOFSA-N	470.335	3.039	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1cc(SCC(=O)O)ccc12	587847221	STZIWXMPGLYPIO-ZRNGKTOUSA-N	451.317	3.495	0	1	JGAF	
Cc1c(CC(=O)NCCN(C)C)c2cc(N)ccc2n1C(=O)c1ccc(Br)cc1	653783617	DVBVBFAWEDTYJX-UHFFFAOYSA-N	457.372	3.203	0	1	JGAF	
CCCn1cnc2c1c(=O)n(CCCC[C@]1(C)c3cc(OC)c(OC)cc3C[C@H](C)N1C)c(=O)n2C	962570801	NTPFUWWSEZQQJK-XRHLQHRESA-N	497.640	3.286	0	1	JGAF	
CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@@]12c1c(ccc(OC)c1OC)C[C@H](C)N2C	962642480	VSKPGJQAPSLJLP-RGUAHJAXSA-N	458.580	3.059	0	1	JGAF	
Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)nn1	1772588360	INKMNCLBKARZEN-OAQYLSRUSA-N	466.904	3.382	0	1	JGAF	
COc1cc(CN2CCN(Cc3cc(OC)cc(OC)c3)[C@H](Cn3ccnc3)C2)cc(OC)c1	1857763787	JMLIZVRZOSUOEY-QFIPXVFZSA-N	466.582	3.304	0	1	JGAF	
Cc1nnc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCCC[C@@H]3c2ccc(F)c(F)c2F)o1	1911571346	KOWXCXGYVJQWGF-FKEXNYPISA-N	473.503	3.451	0	1	JGAF	
CN1CC(=O)Nc2ccccc2C(=O)Nc2ccccc2C(=O)O[C@H](Cc2ccccc2)C1=O	2356717446	RMBRIHHFOHNDLL-JOCHJYFZSA-N	457.486	3.118	0	1	JGAF	
COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(O[C@@H]4CCOC4)c2)CS3)c1	43018047	FCIZPPJLBOLIRV-MRXNPFEDSA-N	468.535	3.497	0	3	JGAF	
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1	773000	IIQIOTOTSXMERN-UZKOGDIHSA-N	471.941	3.234	0	1	JGAF	
O=C(O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3	13602313	CSUXYXHTJTUDSO-NVHRKQFISA-N	458.514	3.271	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N(C)c4ccccc4)cc3)nc2n(CCC)c1=O	13806281	CXSDMMRBXDIDBH-UHFFFAOYSA-N	475.549	3.415	0	1	JGAF	
CS(=O)(=O)N1CCC([C@H]2c3ccc(Cl)cc3C(N3CCNCC3)=Cc3cccnc32)CC1	28568886	ZMGCFGGMTCMSDP-QHCPKHFHSA-N	473.042	3.255	0	1	JGAF	in-vivo
CN(C)CCOc1ccc(CCN2C=CC=C3C2=Nc2ccccc2S(=O)(=O)N3C)cc1	28637533	GYPBKXZFOBQYJU-UHFFFAOYSA-N	452.580	3.247	0	1	JGAF	
CC(C)c1c(-c2nnc(CN)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12	29128292	OEVUJPKCJVZWJK-UHFFFAOYSA-N	468.468	3.275	0	1	JGAF	
O=C(O)CNC(=O)CC[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1	29223598	FQJCOQRXFDXCEU-SFHVURJKSA-N	498.407	3.256	0	1	JGAF	
CNC(=O)c1cccc([C@]2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1	40860645	SKDJYBDSINXHGF-RUZDIDTESA-N	498.421	3.395	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CC2CCCC2)CC[C@@H](N[C@H]2CCOC[C@H]2F)C1	66079471	VXJIPEMFGJBKTM-UCCYKASQSA-N	463.638	3.290	0	1	JGAF	
O[C@@H]1[C@@H](C(F)F)O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@H]1O	66252132	RVEQZNWBFLPFSQ-GFEQUFNTSA-N	457.882	3.435	0	1	JGAF	
COC(=O)c1coc(CN2CCN(C(=O)C[C@H](c3ccccc3)c3ccc(F)cc3)CC2)n1	66252845	GBPYTNVWPNUILL-OAQYLSRUSA-N	451.498	3.467	0	1	JGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)CCC(=O)Nc1ccccc1	82061108	YDIKYOLIXFBNRP-VXKWHMMOSA-N	455.555	3.224	0	1	JGAF	
COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)c1OC	82085108	TVUCEXYICIZCOA-SFHVURJKSA-N	479.489	3.009	0	1	JGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CC(C)C	82166030	GJIKINQFLHDHFT-BJKOFHAPSA-N	486.657	3.057	0	1	JGAF	
Cc1ccc2oc(=O)n(CCCCn3cc(CCCCC[C@@H]4SC[C@H]5NC(=O)N[C@@H]54)nn3)c2c1	87613110	LIWDYWLHGFRYPL-COPCDDAFSA-N	484.626	3.243	0	1	JGAF	
Cc1cccc(S(=O)(=O)N2CCN([C@@H](CC3CCCCC3)C(=O)Nc3nccs3)C(=O)C2)c1	95605814	IQEWSGVCADHSJJ-FQEVSTJZSA-N	490.651	3.262	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2ccccc2C(=O)O)C[C@@H]1C	95865326	WQHRELCCFAZVAH-RPPIVITFSA-N	497.592	3.349	0	1	JGAF	
CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cc(C)cc(C)c4)cc3C(=O)N2C)O1	95888224	WJPHFEXBIUFZMQ-LSWJPFSZSA-N	480.565	3.464	0	1	JGAF	
O=C1c2cc(OC[C@@H](O)CN3CCCCC3)ccc2-c2ccc(OC[C@H](O)CN3CCCCC3)cc21	96927410	AYLRLFLBKHFFEE-SZPZYZBQSA-N	494.632	3.349	0	1	JGAF	
O=C(O)C12CC3C[C@H](C1)C(NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CC1)[C@H](C3)C2	100066637	DVRJUYYCTLYDFA-FWKLOJAZSA-N	492.542	3.151	0	1	JGAF	
CNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@@H](C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1	101286174	LHKWYVSHKLEEJS-GJZGRUSLSA-N	461.448	3.175	0	1	JGAF	
CC[C@H](C)OC(=O)CCCN1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1	103200962	JYXBXNIHKKHMOP-INIZCTEOSA-N	453.971	3.330	0	1	JGAF	
C[C@@H](CO)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	118924722	CPKBPCHJXMSTOE-WQVKVWPQSA-N	452.676	3.353	0	1	JGAF	
CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	140411395	PLXZQFAMWBCZEP-FQEVSTJZSA-N	470.307	3.321	0	1	JGAF	
C#CCN(Cc1cccc(Br)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	142499371	GXKGIDYHTAYJJJ-OAQYLSRUSA-N	461.310	3.342	0	1	JGAF	
COc1ccc(Cn2ccc3c(O)c(C(=O)NCCc4ccccc4)ncc3c2=O)c(OC)c1	169710963	ASKOUDGEQHBTJL-UHFFFAOYSA-N	459.502	3.140	0	1	JGAF	
COc1ccnc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnn(C)c2)c1	205151708	CSDQFRNGMDCUPO-HSZRJFAPSA-N	491.527	3.016	0	1	JGAF	
N#Cc1cccc([C@@H](CN2CCC2)N2CCN(c3ncnc(N)c3-c3ccc(F)cc3)CC2)c1	219316640	FGSYDQKNMXHRKZ-HSZRJFAPSA-N	457.557	3.306	0	1	JGAF	
N#Cc1c(N)nc(N)nc1N[C@H](c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1cccnc1)C1CC1	220883850	NHVRTFULNWHSNZ-INIZCTEOSA-N	494.346	3.477	0	1	JGAF	
COC(=O)[C@@]1(Cc2cc(OC)c(OC)c(OC)c2)CC(=O)O[C@H]1c1cc(OC)c(OC)c(OC)c1	299836992	OABADQSYOAUUPM-ZCYQVOJMSA-N	490.505	3.128	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@@H](O)c1ccccc1	299882583	QAAJUQVYAFSUEO-UODIDJSMSA-N	488.584	3.274	0	1	JGAF	
CC1(C)[C@H]2CC[C@]1(C)C[C@@H]2NC(=O)[C@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C1CCCCC1	473135537	JGZDQIFIFHMKDO-IFMYCSEXSA-N	464.651	3.148	0	1	JGAF	
CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(S(C)(=O)=O)cc2[nH]1	586935856	JFDVGQNVFRSGAS-QGZVFWFLSA-N	467.638	3.356	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(C3(NC(=O)OC(C)(C)C)CCC(=O)CC3)[nH]c2c1	587234835	XLKSFFZJMGKKBO-UHFFFAOYSA-N	464.588	3.457	0	1	JGAF	
CCOC(=O)[C@H]1CC(=O)[C@H](C(=O)OCC)C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	587799859	ULAXOJDIVAJJCK-RXKRBEDVSA-N	470.335	3.039	0	1	JGAF	
CNC(=O)COc1c(C)cc([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1C	962706375	XHUQVJBVMSKKBX-IEBWSBKVSA-N	454.420	3.274	0	1	JGAF	
COc1cccc([C@@]2(c3cccc(C(F)(F)F)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c1	963210270	ZFUZULNBFKXZCN-WATLYSKOSA-N	496.489	3.487	0	1	JGAF	
Nc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)C3(OCCO3)c3cc(Cl)ccc32)cc1	1772589260	CGAVWYWTGBHCPN-UHFFFAOYSA-N	492.919	3.359	0	1	JGAF	
COc1ccc2c(c1OC[C@@H](O)CN1CCN(c3ccccc3Cl)CC1)CO[C@@H](C)C2=O	1857540962	AWDCDWLZIKLUMW-IRXDYDNUSA-N	460.958	3.012	0	1	JGAF	
COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@@H](NCc4ccc(Cl)c(Cl)c4)[C@H]3O)c2cc1OC	2356296771	NWTBFJQFAWCKRQ-BDHVOXNPSA-N	480.348	3.176	0	1	JGAF	
CCC[C@@H](C(=O)NCCC(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N	6501156	IRVKPWHTOVUXQK-INIZCTEOSA-N	480.034	3.451	0	3	JGAF	
CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCC[C@@H]3C(=O)NCc3ccccc3Cl)ccc21	15943519	ZDTZCPVJUJPLOI-HXUWFJFHSA-N	475.998	3.064	0	3	JGAF	
COC(=O)CN1C(=O)C(C)(C)c2cc(S(=O)(=O)Nc3ccc(Br)cc3F)ccc21	8600791	SKIJOPHYUCSECM-UHFFFAOYSA-N	485.331	3.186	0	1	JGAF	
COC(=O)c1cc2c3c(ccc2[nH]1)OC[C@@H](CN1CCC(n2c(=O)[nH]c4ccccc42)CC1)O3	13726429	BBLSPFIVZYOCKM-MRXNPFEDSA-N	462.506	3.074	0	1	JGAF	
O=C(N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12)C1CCNCC1	13780697	JLCWXGZKWDWGIQ-LEAFIULHSA-N	498.627	3.068	0	1	JGAF	
O=C(Nc1cccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)c1)OCc1ccccc1	13782136	WIRBGNCPUFLMGF-UHFFFAOYSA-N	466.471	3.394	0	1	JGAF	
C[C@H]1COc2c(N3CCN(CC(=O)c4ccc(Cl)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	28712697	ATURKBYZCNGPHY-AWEZNQCLSA-N	499.926	3.451	0	1	JGAF	
CC(=O)c1sc(NC(=O)N[C@@H]2CNC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C	28975203	XLRNYRPKEKOVGJ-IRFCIJBXSA-N	473.618	3.457	0	1	JGAF	
COc1cc2c(cc1OC)[C@@H](c1ccc(Br)cc1)N(C(=O)CN1CCOCC1)CC2	35034052	CKINBMAZZYXVMY-HSZRJFAPSA-N	475.383	3.273	0	1	JGAF	
CC[C@@]1(OC(=O)[C@@H](C)n2ccnc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	40859875	NRHLPRICFZQQST-WZQKQDCOSA-N	470.485	3.088	0	1	JGAF	
O=C(NC[C@H](O)c1cccnc1)c1ccc(N2CCC3(CCc4c(Cl)cccc4O3)CC2)nn1	45348544	LNGYRMQFDYVKMZ-NRFANRHFSA-N	479.968	3.353	0	1	JGAF	
CNCCNCc1ccc2c(c1)n1nc(C(F)(F)F)cc1c(=O)n2Cc1ccccc1OC	49021658	IQABLZHKDBHKNU-UHFFFAOYSA-N	459.472	3.034	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)Cc2ccccc2OC)C1	82198855	VGOWFXZUKADICA-XZOQPEGZSA-N	498.620	3.400	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCOc3ccccc3)N(C(=O)c3ccco3)C2)c1	82214314	DILSVUNJQDULFY-XZOQPEGZSA-N	464.518	3.283	0	1	JGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CC(C)C	82236893	JTEXBXPQZXPPJG-YADHBBJMSA-N	493.048	3.156	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C)CC31CCN(S(=O)(=O)c2ccc(C)cc2)CC1	95867704	IDTLSUBVBUIIPR-QFIPXVFZSA-N	469.607	3.186	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCCc1ccccc1	95901154	KUKNCGQWKNNNLJ-HFFYFMGZSA-N	493.604	3.494	0	1	JGAF	
CC(C)(C(=O)NC1[C@@H]2CC3C[C@@H]1CC(C(=O)O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	100066625	RVIKUVQZTJUNNT-NPNNWGSRSA-N	494.558	3.397	0	1	JGAF	
CCc1cc(-c2noc(-c3ccnc(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	103241776	XRJPXSNXMMSPIZ-NRFANRHFSA-N	480.565	3.175	0	1	JGAF	
Cn1cnc(S(=O)(=O)N2C[C@H]3[C@@H](C2)[C@]3(CNC(=O)c2ccc(Cl)cc2Cl)CC2CC2)c1	103260040	RBWUPOKAZDJRDM-UPHUGPLXSA-N	483.421	3.194	0	1	JGAF	
C[C@H]1CN(C)C2(CCCC2)CN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C	114182318	ANNWSORSTYXFJW-INIZCTEOSA-N	451.575	3.176	0	1	JGAF	
O=C(c1ccc2nc(-c3ccccc3)oc2c1)N1CC(N2CCN(C(=O)c3cscn3)CC2)C1	114830665	WDWJGEBNYGQTJW-UHFFFAOYSA-N	473.558	3.234	0	1	JGAF	
CCOc1ncccc1-c1noc([C@@H]2CCN2C(=O)c2cc(OC)c(C)cc2-n2nccn2)n1	218063725	QEVORAQYJWWNCK-KRWDZBQOSA-N	461.482	3.015	0	1	JGAF	
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C	255220487	IXVMHGVQKLDRKH-VRESXRICSA-N	480.686	3.390	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	299882440	PTIOBAOKFLNSLA-MBOZVWFJSA-N	485.021	3.280	0	1	JGAF	
NC(=O)[C@H]1CCCN1CCO[C@@H]1C[C@H]2C[C@H]1CN2c1ncnc2scc(-c3ccccc3)c12	653768483	SXACBQVAZISJSA-UYWIDEMCSA-N	463.607	3.292	0	1	JGAF	
CC(=O)Nc1ccc([C@]2(CCC(=O)O)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)cc1	962659290	DZRQXQQNLIHQOQ-FTJBHMTQSA-N	461.518	3.400	0	1	JGAF	
COC(=O)[C@]1(c2ccc(F)c(F)c2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963142965	LTLQVXUWESFMFE-XOBRGWDASA-N	454.451	3.084	0	1	JGAF	
O=C(c1n[nH]c2c1CN(C1COC1)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1	1772624279	HFILSHALEDINDT-UHFFFAOYSA-N	456.415	3.441	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1CC(=O)Nc1cnn(C(F)F)c1	1857584335	WEZVHHHTMTUBAM-UHFFFAOYSA-N	453.453	3.103	0	1	JGAF	
Cc1nc(=N)[nH]cc1-c1cc(Cl)cc2c1nc(N1CC3(CNC3)C1)n2Cc1ccc(F)cc1	1857639384	ANXNBGIHYWKLAR-UHFFFAOYSA-N	463.948	3.465	0	1	JGAF	
COC(=O)C(C(=O)OC)[C@@H]1c2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c2N1C)OCO4	1857755718	XUSSRTYYVZHZBR-QFIPXVFZSA-N	463.442	3.417	0	1	JGAF	
COC(=O)[C@@]1(C)O[C@H]2OC(=O)[C@@H]3[C@H]2[C@@](C)(C[C@H]2C(C)=C4CC(=O)OC(C)(C)C4=CC[C@@]23C)C1=O	1857772397	ZZHZJRNCLIOQGM-MYPKQCFASA-N	472.534	3.037	0	1	JGAF	
CC[C@H](C)CC[C@@H]1[C@H](CO[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@@H]2O)CC[C@@H]2C(C)(C)CCC[C@]12C	2356764790	MIVDYJHYLHQCEK-ZOCUUBJKSA-N	456.664	3.488	0	1	JGAF	
COc1ccc([C@@H]2[C@@H](C(=O)NCc3ccccn3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1	13147419	LXYCKQUKBQBADF-BJKOFHAPSA-N	461.518	3.334	0	3	JGAF	
COc1ccc([C@@H](CC(=O)N2CCOCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1	13661456	OVSAKKCOQXZPQD-LJQANCHMSA-N	453.491	3.200	0	3	JGAF	
CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCCCN(C)C)C(=O)N1Cc1ccc(C(C)(C)C)cc1	61920994	MTQDJHPIGFYIHA-NRFANRHFSA-N	470.658	3.153	0	3	JGAF	
CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NCc2ccco2)C(=O)N1CCC1=CCCCC1	61921887	YBPKSFNMTYJCGI-NRFANRHFSA-N	469.582	3.158	0	3	JGAF	
O=c1c2sccc2n(Cc2cc(=O)n3ccccc3n2)c(=O)n1-c1ccc(F)c(Cl)c1	2466755	HVVFNPOEAMIGSJ-UHFFFAOYSA-N	454.870	3.063	0	1	JGAF	
CCOc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(C(C)C)C(=O)[C@H]24)cc1	4128063	YZOLDXXQDISBNP-RHUMUUQDSA-N	495.620	3.278	0	1	JGAF	
COC(=O)c1ccccc1NC(=O)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccc(F)c4)n3)CO[C@H]12	5433663	RVYYEWIKQKLAQM-DXBBTUNJSA-N	494.479	3.265	0	1	JGAF	biogenic
COCOCCOc1cc(OC)ccc1C[S@@](=O)c1ncccc1C(=O)Nc1ccncc1	13605349	MXJKLCWIOKJODM-XIFFEERXSA-N	471.535	3.045	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1cccc(C)c1	58669774	OTDOBGJYCZOIBG-ZRCGQRJVSA-N	456.564	3.064	0	1	JGAF	
CSCCCNc1ccc2ncc(-c3ccc(C(=O)NC[C@@H]4C[C@@H](F)CN4)c(F)c3)n2n1	72177528	IAHJEADTZSOQLR-CVEARBPZSA-N	460.554	3.130	0	1	JGAF	
COc1cccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)C[C@H](Cc2ccccc2)N3)c1	82205082	RCGCAFUPFSJYOP-QFIPXVFZSA-N	469.545	3.111	0	1	JGAF	
O[C@@](Cc1cn(Cc2cccc(Br)c2)nn1)(Cn1cncn1)c1ccc(F)cc1F	84588062	LQYZCIOAXMQHQA-FQEVSTJZSA-N	475.297	3.089	0	1	JGAF	
CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CC1CCCC1)[C@@H](C)CO2	95690193	CQIKJOZGEFZHGH-IMWIBFENSA-N	495.686	3.444	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)Oc2cc(-c3ccccc3F)ccc2S1(=O)=O	95711792	AZLWLQUETWBTJM-SAHWJRBASA-N	490.597	3.130	0	1	JGAF	
CCC(=O)N1CCC2(CC1)CN(C(=O)c1ccccn1)[C@H](CO)c1c2c2ccc(OC)cc2n1C	95796043	JQKMJXFNBZCBDR-JOCHJYFZSA-N	476.577	3.042	0	1	JGAF	
CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H]1C	95864773	FCICMSAWARGRSK-VCBZYWHSSA-N	487.519	3.320	0	1	JGAF	
Cn1c(N2CCO[C@@H](c3ccc(NC(=O)C4(C)CC4)cc3)C2)nc(-c2ccncc2F)cc1=O	113089458	FQMPPJNPMSEBPP-OAQYLSRUSA-N	463.513	3.298	0	1	JGAF	
COC1CCC2(CC1)Cc1ccc(Br)cc1[C@]21N=C(N)N(C[C@H]2CCCO2)C1=O	140562531	YKJDKTRTFFLQOM-XNFWNMDTSA-N	462.388	3.112	0	1	JGAF	
C[C@H](c1cccc2c1CNCC2)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21	142988720	ZDJCJHFIEDESCL-CYBMUJFWSA-N	486.500	3.324	0	1	JGAF	
O=C(Nc1nc2cc(Cl)cc(CN3CCOCC3)c2[nH]1)c1ccc2cc3n(c2c1)CCCNC3=O	147840758	YPTNAEQZLHASCB-UHFFFAOYSA-N	492.967	3.389	0	1	JGAF	
C[C@@H](NC(=O)[C@@H]1[C@H](O)CCN1C(=O)Nc1cn(C(N)=O)c2ccccc12)c1cccc(Cl)c1F	148067924	SNVRKUQAZASNBP-LIUKBUMOSA-N	487.919	3.205	0	1	JGAF	
O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCO3)cc1)N1CCC(O)(Cc2ccccc2)CC1	221284681	NXLHORZEVDRLDZ-UHFFFAOYSA-N	494.569	3.426	0	1	JGAF	
COc1ncc(-c2cc(C(N)=O)nc3cc(CN4CCO[C@H](C(F)(F)F)C4)ccc23)s1	221600072	YGIJLTFYPYQDCB-KRWDZBQOSA-N	452.458	3.229	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc(OCc2nc3c(I)cnc(Cl)c3[nH]2)cc1	586931957	QJEOZSDMONTQTD-UHFFFAOYSA-N	492.726	3.045	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)C(C)C)cc1	586933090	MMAZMPHOEYUXID-IBGZPJMESA-N	480.493	3.196	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cccs2)([C@@H](C)N2CCN(CCO)CC2)N1	587846808	IFKXQNTZOJJNBC-MCFFVMPBSA-N	482.463	3.426	0	1	JGAF	
COc1ccc(C(=O)N(CCN2CCC(OCC(=O)O)CC2)c2ccc(C)cc2)cc1OC	653844292	JDNYJADKABESGL-UHFFFAOYSA-N	456.539	3.225	0	1	JGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1[C@H](C)C1CCCC1	961789174	RJORGJNKVIWKRJ-VDKXGUEJSA-N	477.605	3.246	0	1	JGAF	
COc1ccc2c(c1OC)[C@]1(CS(=O)(=O)Oc3ccc(Br)cc31)N(C)[C@H](C)C2	962628693	MOGGQWBIFMNRRS-MPBGBICISA-N	468.369	3.309	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(CS(C)(=O)=O)c1ccc(Cl)cc1	963155344	YGCGOGLVPOJDSX-MGPUTAFESA-N	486.999	3.331	0	1	JGAF	
CN1CCN(c2ncc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C3CCOCC3)s2)CC1	1857565922	MWPLILKTWXIOHN-NRFANRHFSA-N	453.612	3.144	0	1	JGAF	
Cn1ccc(=Nc2nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)cc(=N)[nH]2)[nH]1	1857640285	WDCMSXNCKGIFOM-UHFFFAOYSA-N	497.534	3.268	0	1	JGAF	
CCN1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(S(C)(=O)=O)c23)CC1	1911575739	NJSAVNIWJTXRCI-UHFFFAOYSA-N	473.574	3.018	0	1	JGAF	
COCCCN(C(C)=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21	2491683	ODUNLDRCSAWRIR-DEOSSOPVSA-N	485.625	3.402	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCCCOC	4152880	AVJAQXRCWNTRBC-IRLDBZIGSA-N	472.538	3.356	0	1	JGAF	
Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)Oc2c(O)cc(O)c(C(=O)O)c2C)c(O)c1	13411097	PXEWPVIKVBSHLU-UHFFFAOYSA-N	484.413	3.276	0	1	JGAF	biogenic
CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@H](C(=O)NC(C)C)c1ccccc1	13674899	KFNGTMYAUXOSRF-SDHSZQHLSA-N	461.606	3.409	0	1	JGAF	
Cc1nc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(-c2cccc(C(=N)N)c2)[nH]1	27729474	VLCAFAQOJLDAAP-UHFFFAOYSA-N	474.546	3.236	0	1	JGAF	
CN(CC(=O)N(C)[C@H](CN1CC[C@@H](O)C1)c1ccccc1)C(=O)c1ccc(Cl)c(Cl)c1	28127268	SWVFJCJLDYRSES-WIYYLYMNSA-N	464.393	3.332	0	1	JGAF	
CC(=O)O[C@H]1OC(=O)C=C1[C@H](O)C[C@H]1[C@](O)(CO)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C	38970397	QNZZHRCSGTYEAW-VBONHEGHSA-N	478.626	3.492	0	1	JGAF	
CC1=C(C(=O)N2CCC[C@H]2c2nnn(C)n2)[C@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1	45370132	MZECQBGMSSOLSW-YJBOKZPZSA-N	459.341	3.366	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1	82213935	YREALEITZAGGCD-UWKZVKDZSA-N	466.578	3.386	0	1	JGAF	
Cn1cc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)cn1	88261023	PDMQSXJIJAOVHK-DQEYMECFSA-N	450.608	3.245	0	1	JGAF	
Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CC[C@H](N)C1CC1	95556357	CHDRQBVUJXKBGV-NSHDSACASA-N	463.361	3.178	0	1	JGAF	
Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2CCc2ccccc2Cl)c2cc(C(=O)O)ccc21	95559183	QSPWSJCCANVIQK-QGZVFWFLSA-N	479.968	3.410	0	1	JGAF	
C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccccc4)c3)c3c(N)ncnc32)C1	95576252	ZDTBVPXHUPZUQP-OAQYLSRUSA-N	481.560	3.355	0	1	JGAF	
COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CC[C@H](C(=O)NS(C)(=O)=O)C1	95581973	NSLCBCPTYAEBDT-AWEZNQCLSA-N	460.939	3.173	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)c2ccccc2)C[C@@H]1C	95688354	GLPQOGXKNQYMAV-RHGYRFJNSA-N	467.566	3.291	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)CC1CCOCC1	95700638	SDCWBLAJCYAZPV-RRQZXNHTSA-N	485.600	3.466	0	1	JGAF	
CCC(=O)N1CC2(CN(Cc3ccc(F)cc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	95796502	FTACQXCIEUQBTI-QFIPXVFZSA-N	451.542	3.365	0	1	JGAF	
CCN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1Cc2ccccc2C1	95796664	OTBOXEYWXGXSIE-QZOROAEYSA-N	495.623	3.286	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CCN(CC2CCCC2)CC1	95796757	VICOEWBREXZATR-OAQYLSRUSA-N	461.628	3.009	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1nccs1)CC31CN(Cc2ccncc2)C1	95865062	MOEADTRWTJDHBC-OAQYLSRUSA-N	461.591	3.331	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1	95891783	ZICSOVZFIWRYCS-KAGYGMCKSA-N	457.571	3.112	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)Nc3cccc(OC)c3)O[C@H]1CO2	95891885	AXZNPEDMUPCRIF-WPYKKVEZSA-N	481.549	3.453	0	1	JGAF	
CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(C)cc1	95899236	VKCFDPYGFDYBIC-IMWIBFENSA-N	484.609	3.428	0	1	JGAF	
O=C(NCC[C@H]1CC[C@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)Nc1ccc(F)cc1	95904628	SMCSLAAODNPEPX-IMFGXOCKSA-N	466.460	3.346	0	1	JGAF	
COCCNC(=O)c1cc([C@@H](C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1	116736319	OVRXDSQQCRJQMD-OAHLLOKOSA-N	487.503	3.457	0	1	JGAF	
CO[C@H]1CC/C=C(\C)C(=O)Nc2cc(O)cc(c2)[C@H](O)[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1O	139819818	BAPINMDVOSVOGX-GHPZHSGNSA-N	491.625	3.465	0	1	JGAF	
CN1CCN(c2ccc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2cccc(Cl)c2)C(=O)C1	142177721	SWWDIPFGMQGSSU-UHFFFAOYSA-N	496.959	3.090	0	1	JGAF	
Nc1ncnc(N2CC[C@](N)(CNC(=O)c3ccc(F)cc3F)C2)c1-c1ccc(C(F)(F)F)cc1	219308972	QRWJGICMWHVMPU-QFIPXVFZSA-N	492.452	3.360	0	1	JGAF	
C=CC(=O)Nc1cccc(CN2C(=O)NCc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1	473085995	AGBKFEBNVRZSLE-UHFFFAOYSA-N	498.591	3.326	0	1	JGAF	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1	586937417	DJMGGABFXBJSQU-SSDOTTSWSA-N	452.256	3.117	0	1	JGAF	
CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(-n5cnnn5)cc4[nH]3)ccc2s1	587033711	KZOQTIYBIHYUTJ-UHFFFAOYSA-N	477.506	3.085	0	1	JGAF	
C[C@]1(c2cccc(S(=O)(=O)NCCC(=O)O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587605466	CQJKUBYAMORGOW-ZJSXRUAMSA-N	483.498	3.022	0	1	JGAF	
COCCCNC(=O)C1=C(N)Oc2ccccc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587755723	OVRKSAVZZGAQJT-JCQPUDPBSA-N	490.373	3.081	0	1	JGAF	
C[C@@H]1C2=CC(=O)O[C@]2(O)C[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C=Cc1ccccc1)[C@]1(O)C(C)(C)CCC[C@@]21C	2356320803	NNVVQONWWAGHBR-UTYQCKMHSA-N	496.600	3.378	0	1	JGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C(C)=O)C[C@H](O)[C@@]43O)C2)O[C@@H](C)[C@@H]1N	2356597050	SFUVPIJMDPWZBZ-WYTWXQCYSA-N	491.669	3.103	0	1	JGAF	
C/C=C\C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1	13478625	CZOLJBGGHSKWDH-OFBBXBNTSA-N	466.925	3.118	0	3	JGAF	
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2CCN(Cc3ccccc3)C[C@@H]21	199267282	VXKRCGWPRWUBIN-MALNDZBISA-N	486.657	3.163	0	3	JGAF	
NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2SC(=O)CCCC[n+]2ccccc2)cc1	1862776	SZAAPZOWNBTYNS-UHFFFAOYSA-O	484.623	3.041	0	1	JGAF	
COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc(CN)c2)cc1	3815583	XFKVLKLCLYJKNF-MZNJEOGPSA-N	458.562	3.247	0	1	JGAF	in-vivo
CCN1CCC[C@H]1CNC(=O)C1CCN(C(=O)c2c(C)nn(-c3ccccc3)c2-n2cccc2)CC1	8933670	USQWWUWWSLYURE-DEOSSOPVSA-N	488.636	3.424	0	1	JGAF	
Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)[C@@H](C(=O)C(=O)O)C2	13797811	NKTGQIQCKMXEOS-OAQYLSRUSA-N	470.934	3.359	0	1	JGAF	
CCC(C)(C)C(=O)O[C@@H](C[C@@H](C)CO)[C@H]1[C@@H](CC[C@H]2C[C@@H](O)CC(=O)O2)[C@@H](C)CC[C@H]1O	26502763	BBJHGQSAVYWHGJ-NOUKLESMSA-N	456.620	3.223	0	1	JGAF	
O[C@@H](CN1CCN(C2c3ccccc3-c3ccccc32)CC1)Cn1cnc2c(-n3cccc3)ncnc21	26576440	YQIXIIDYRMCPGW-NRFANRHFSA-N	491.599	3.366	0	1	JGAF	
CCOC(=O)[C@H]1[C@H](C(=O)OCc2ccccc2)N1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	27645195	CZNHEIPEUGDAGN-MFSGNPFQSA-N	496.560	3.008	0	1	JGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1	35873569	DQWSENNLMPJNRJ-WHLIWEHUSA-N	498.590	3.337	0	1	JGAF	in-vivo
C[C@@H](C[C@H](O)CC(C)(C)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	40164254	OXSBBBPDYVCAKC-KGQDGFLBSA-N	452.676	3.496	0	1	JGAF	endogenous,in-man
CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCc3ccccn3)cc2)nc1	40423764	GUGFBDDQEKGQPZ-UHFFFAOYSA-N	457.533	3.319	0	1	JGAF	
CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(OC4CCN(C)CC4)c3)nc1-2	42201288	KEVSDOAMFUXCEG-UHFFFAOYSA-N	475.597	3.287	0	1	JGAF	
CC[C@]12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@@]1(C4)C(=O)NC(=O)N1C)C2	49066994	YTNSSBQNYOFYGN-IZLXSDGUSA-N	481.556	3.264	0	1	JGAF	
CCNC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)c2C1	71317953	ZPWTXMVGRLSLPQ-UHFFFAOYSA-N	462.341	3.353	0	1	JGAF	
CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@H](O)CN2c2nc(-c3ccc(C)c(C)c3)cs2)CC1	82194361	VPXDPXVMTCBTRJ-FPOVZHCZSA-N	472.611	3.104	0	1	JGAF	
CC[C@@H](O)c1cc(=O)c2c(O)c3c(cc2o1)O[C@@](C)(CCc1ccc(N)c(CCOC)c1)[C@H](O)C3	85593546	BNSQCPNBHUAJHA-BRBPODBZSA-N	483.561	3.400	0	1	JGAF	biogenic,in-vitro
COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)NC[C@H](C)[C@H](OC)CN(C)C3=O)cc1	95690117	WEWHHSRLSBIWPH-HKARXFIJSA-N	455.555	3.041	0	1	JGAF	
CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H]1C	95691625	YETRFLOTOCCFGD-YDIMBITNSA-N	475.630	3.268	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)CC1CC1	95819388	OWJOIEFDHRCHNY-PNLZDCPESA-N	499.574	3.458	0	1	JGAF	
Cc1ccc(NC(=O)Nc2ccc(-c3nsc(NC(=O)NCCCO)c3C(N)=O)cc2)cc1	145703373	NNBXSFREJXVASG-UHFFFAOYSA-N	468.539	3.365	0	1	JGAF	
CN(C)[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(CN)cc1	206297973	YGGDYXYGFDZJQM-IZZNHLLZSA-N	464.654	3.390	0	1	JGAF	
COc1ccc(CCN2c3nc(N4C[C@@H]5CC[C@H](C4)O5)cc(=O)n3C[C@@]2(C)C(F)(F)F)cc1	210834511	YGNNYJLOUXHCJQ-SVMVAKDDSA-N	464.488	3.003	0	1	JGAF	
Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCN(C5CCOCC5)C4=O)nc3)ccn2)cn1	218306081	GBBAOXPAINQYPS-UHFFFAOYSA-N	463.498	3.118	0	1	JGAF	
CN1Cc2cc(-c3cccc([C@H](O)[C@@H](O)C(N)=O)n3)ccc2Oc2ccc(C(F)(F)F)cc21	473127296	VOQXWCFJBYADIQ-LEWJYISDSA-N	459.424	3.389	0	1	JGAF	
NC(=O)c1[nH]c(=Nc2ccc3ccc(F)cc3c2)sc1NC(=O)c1ccc(NCCO)cc1	473164819	ADLBLBDOIGCLEO-UHFFFAOYSA-N	465.510	3.356	0	1	JGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc(CCNC(=O)Cc3ccccc3)[nH]c2c1	587228498	NAMYDVXQSQQLPW-UHFFFAOYSA-N	464.547	3.274	0	1	JGAF	
CS(=O)(=O)[C@H](c1nc2ccccc2[nH]1)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587608132	PCFVOAMPVVERRV-BWAGFHJFSA-N	450.472	3.385	0	1	JGAF	
COc1ccc(C(=O)OCC(=O)N=c2c3c([nH]c4ccccc24)CCCC3)c(OC)c1OC	653853898	FDUCSKVHXCNNFD-UHFFFAOYSA-N	450.491	3.357	0	1	JGAF	
COc1ccc([C@@]2(c3ccccc3Cl)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963205324	OHTFWQFCRGKFBM-STWLZBDKSA-N	462.937	3.122	0	1	JGAF	
COCCCOc1cc2c(cc1Br)CCC[C@H]2N(C(=O)[C@H]1CNCCO1)C1CC1	1772635638	KZMGLRDBHLYMSH-TZIWHRDSSA-N	467.404	3.221	0	1	JGAF	
COc1ccc(NC(=O)NC[C@@H]2O[C@H](Cc3cc(-c4cccc(O)c4)on3)CC[C@H]2O)cc1	2356320005	ZEPGGOYPWOBIFG-XJUOHMSHSA-N	453.495	3.329	0	1	JGAF	
COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1CC[C@]1(O)C(C)(C)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]21C	2356347427	HOGJRIMKVUXURE-HIVAXBJDSA-N	462.539	3.149	0	1	JGAF	
COc1cccc(-c2csc(N3CCN(CC(=O)Nc4ccc5c(c4)OCO5)CC3)n2)c1	59867779	DNQQUCRDQJQIRD-UHFFFAOYSA-N	452.536	3.308	0	3	JGAF	aggregator
C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(N(C)C(=O)CC)cc3C)nc3[nH]cnc23)C1	61959335	OLZOQSCCILLEQG-MRXNPFEDSA-N	462.558	3.367	0	3	JGAF	
COc1ccc(CN2C(=O)c3ccccc3[C@@H]2c2nnnn2-c2ccc3c(c2)OCCO3)cc1	95605725	BZVCWNXOIQQIPD-HSZRJFAPSA-N	455.474	3.188	0	3	JGAF	
Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(CN)c2)n1	13527720	RPHPZHQLDZECGT-UHFFFAOYSA-N	461.547	3.206	0	1	JGAF	
C[C@H]1CN(C(=O)c2ccc(C(=O)c3ccccc3)cc2)[C@H](C)CN1C(=O)[C@@](C)(O)C(F)(F)F	13804127	FCGQJJLAXDSNSY-VBURHUQHSA-N	462.468	3.292	0	1	JGAF	
CC(C)CCNC(=O)[C@@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C	27212369	JYXIUEFMDOHZNI-FKEBYFGASA-N	455.684	3.254	0	1	JGAF	
CN1CCC[C@H](NC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1	27996547	ODSKKJCPOZPDDF-XUZZJYLKSA-N	454.018	3.344	0	1	JGAF	
CC(C)(C)OC(=O)NCCOCCOCCNc1ncnc2ccc(Br)cc12	34891249	LCXPDPQAJGSHAJ-UHFFFAOYSA-N	455.353	3.362	0	1	JGAF	
CN1Cc2c(c(O)c3ncc(Cc4ccc(F)c(Cl)c4)cc3c2N(C)S(C)(=O)=O)C1=O	40863357	OXVUJFNJJBBQAM-UHFFFAOYSA-N	463.918	3.305	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1	82199460	YOSVIEKHEVBPCL-OYUWMTPXSA-N	491.632	3.419	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2cccc(F)c2)[C@@H](N2CCC2)CC3)c1	88261034	AWMOCMUPVJTTMP-RPWUZVMVSA-N	468.598	3.385	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCC1)CC31CCN(C(=O)c2ccncc2)CC1	95665816	GSOGXVHLRCFFGK-HSZRJFAPSA-N	488.588	3.421	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3Cl)ccc2OC[C@@H](C)NC[C@@H]1C	95687562	HMHUEMPBPFWHKR-MRUHUIDDSA-N	496.029	3.234	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)Cc1ccccn1	95702542	STKDUOMSTIPICD-UMEGOILYSA-N	488.588	3.065	0	1	JGAF	
CCCN(C)C[C@@H]1Oc2cc(-c3cccc(OC)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95708598	MVEXBGCTNBYGLZ-GLDPYIMESA-N	476.639	3.473	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95713106	NICMGLNUNPCMMY-LZIWGNDISA-N	459.612	3.015	0	1	JGAF	
O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1C[C@@H]2CC[C@@H]1C2	100933172	GVQXXGAXPNKSFA-VXGBXAGGSA-N	489.315	3.350	0	1	JGAF	
CCc1ccc(N2CCC(Oc3ccn(-c4ccc(S(C)(=O)=O)cc4)c(=O)c3)CC2)nc1	118655686	LUEBPFUHSORPNK-UHFFFAOYSA-N	453.564	3.246	0	1	JGAF	
O=C(c1nn2c(C(F)(F)F)cc(C3CC3)cc2c1Cl)N1CCC2(CC1)OCC(O)CO2	169345999	JSNLOVVLPQMNHZ-UHFFFAOYSA-N	459.852	3.224	0	1	JGAF	
CN=[S@](C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)cc1OC	169684910	IFRYUGXGLYZVSY-ISTLGGKUSA-N	458.382	3.259	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3ccccc3F)ccc2N)c1N1CC[C@@H](N)CC(F)(F)C1	169699313	ITNAVUYPPJXDDX-CYBMUJFWSA-N	459.476	3.019	0	1	JGAF	
CCCc1nn(C)c2c(=O)nc(-c3cc(C4=CC[C@@H](C(=O)NO)CC4)ccc3OCC)[nH]c12	224512869	DRHPBWLHHFRCIG-OAHLLOKOSA-N	451.527	3.364	0	1	JGAF	
CC(=O)NCCCN(CCCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)/C=C\c1ccc(O)cc1	238740690	OROUPGAZCMLNGW-TYVLLQCESA-N	479.577	3.076	0	1	JGAF	
O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccccc3)CC2)C1)c1cccc(C(F)(F)F)c1	254085971	AXFVJGWMCVXWBM-HWBMXIPRSA-N	489.538	3.456	0	1	JGAF	
COC(=O)CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@@H]1CCC[C@H]2N1CCCC1	299833677	VTGDXEOYAHUUHD-JXALWOEJSA-N	496.435	3.155	0	1	JGAF	
COC(=O)c1cccc2nc([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)[nH]c12	586952583	ITNZBWDSUPFJOH-SFHVURJKSA-N	488.566	3.202	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc(CSc3nnc(Cn4ccc(C)n4)n3CC)[nH]c2c1	586965570	RWMYMHOXSSGMJJ-UHFFFAOYSA-N	488.643	3.098	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(C)(=O)=O)cc2N2CCOCC2)N1	587845946	CDHFXMICAIVXSO-ZSEKCTLFSA-N	483.403	3.452	0	1	JGAF	
CCOC(=O)[C@]1(c2ccc(OC)cc2Br)N[C@H](C(=O)O)Cc2cccc(F)c21	962898055	MBBHDENNCHNVSG-OXJNMPFZSA-N	452.276	3.002	0	1	JGAF	
CC[C@H](c1ccccc1)[C@@H]1C(=O)Oc2ccccc2[C@@]12c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	963216577	DUQWXUKHIPWNHX-YOTVIOMSSA-N	496.567	3.140	0	1	JGAF	
C[C@@]1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)C[C@@H]1F	1772654591	XNWPHEQOESWIQQ-YCRPNKLZSA-N	490.465	3.053	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1nccc(C(F)(F)F)n1	1857546355	JGJGTRAFAMAMMQ-UHFFFAOYSA-N	483.454	3.320	0	1	JGAF	
Cn1nnc(-c2ccc3[nH]c4nc(Cc5ccccc5)nc(N5CCC[C@H](CO)C5)c4c3c2)n1	1857547577	JKRVXMUHFVFXEO-KRWDZBQOSA-N	454.538	3.101	0	1	JGAF	
O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1ccccc1F)C2	1857550310	BEVCVHALRZQTTA-NRFANRHFSA-N	493.604	3.235	0	1	JGAF	
CN(C(=O)c1ccc(C(=O)O)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1	1857648028	ARHZIBVSLCBVFS-UHFFFAOYSA-N	470.533	3.470	0	1	JGAF	
CC[C@H]1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NCC(C)C)ccc43)nc2N1c1ccn(C)n1	1857745482	HCRPMWPXCKHVTF-IBGZPJMESA-N	486.580	3.433	0	1	JGAF	
CC=C(C)C(=O)OC[C@]12[C@H](O)C[C@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)COC(C)=O	2356345766	AMVXZRRATHTNNC-JXJAJZJHSA-N	492.609	3.247	0	1	JGAF	
CNC[C@@H]1C=CN(C(=N)NC2CCCCC2)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@H](O)C(C(=O)O)=C3C1	2356350064	UEJVHWQFVBNHGA-SAVKJANQSA-N	456.631	3.077	0	1	JGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2	777675	PVNDAUIDNQUSJV-LADGPHEKSA-N	465.594	3.182	0	1	JGAF	
O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCO[C@@H](CO)CCn1cc2c2ccccc21	3825434	XIFXMAQLEGCDQV-QGZVFWFLSA-N	455.514	3.335	0	1	JGAF	in-vivo
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CC(=O)Nc3ccc(C)c(C)c3)c21	13363968	QIPNWIYTOMVDFB-UHFFFAOYSA-N	465.369	3.387	0	1	JGAF	
COc1cc2ncnc(N3CCN(C(=S)NC(=O)c4ccc(Cl)cc4)CC3)c2cc1OC	13491548	DNAVUVDAEKIMRU-UHFFFAOYSA-N	471.970	3.137	0	1	JGAF	
CN[C@H](CC(C)C)C(=O)N[C@@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@@H]2C1	25204445	YURXMOCUAPSCRA-ZQMYSKGWSA-N	466.557	3.168	0	1	JGAF	biogenic
O=C(OCCOCN1c2ccccc2C(=O)N(Cc2ccccc2)S1(=O)=O)c1ccccc1	25982987	RYVDKWTVDXBXAR-UHFFFAOYSA-N	466.515	3.225	0	1	JGAF	
CCCN1C(=O)[C@H](NC(=O)Nc2cccc(CC)c2)N=C(N2CCN(C)CC2)c2ccccc21	26822571	LMXPIMORKRARLS-QHCPKHFHSA-N	462.598	3.147	0	1	JGAF	
O=C(NCCCC[C@@H](CO)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)OCc1ccccc1	28014784	HDJJAVORQHSDPR-ZEQRLZLVSA-N	497.592	3.361	0	1	JGAF	
COc1ccc(Oc2nc(NC[C@H]3CCCO3)nc(N(CCO)Cc3ccccc3)n2)cc1	82066436	BCQIIUCSYVHUHK-OAQYLSRUSA-N	451.527	3.262	0	1	JGAF	
Cc1nc(NCc2cccs2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1	84596673	OTIPMGHASYBUJR-JMLZYGAQSA-N	483.619	3.250	0	1	JGAF	
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1Cc1ccccc1F	95879367	IBWBOIUDFIWPIG-KZKYLIHBSA-N	465.569	3.245	0	1	JGAF	
CN[C@H]1CCN(c2ccc(-c3nc(=O)n(CCOC)c4c3oc3ccc(Cl)cc34)cn2)C1	96909983	WOWSXZRUZKYESF-INIZCTEOSA-N	453.930	3.303	0	1	JGAF	
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3nc(C4CCNCC4)[nH]c3c2)c1F	96937601	SXCPLHGADRFJCJ-UHFFFAOYSA-N	478.525	3.107	0	1	JGAF	
CC(C)C[C@H](N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)NCCc1ccccc1	98208166	YDQXQNYYSTUPNL-NRFANRHFSA-N	461.499	3.419	0	1	JGAF	in-vitro
CNS(=O)(=O)c1ccc(-c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)cc1	142488562	GUQRKWPPMIILSC-UHFFFAOYSA-N	487.545	3.051	0	1	JGAF	
CC(C)CN(Cc1ccc(N2CC[C@]3(CCNC3)C2=O)cc1)S(=O)(=O)Cc1ccccc1	147290145	QIKAERDXMJIWTK-VWLOTQADSA-N	455.624	3.391	0	1	JGAF	
O=C(Cc1cccnc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccnc3)s2)s1	169698194	RZUOKSATIFLDMV-UHFFFAOYSA-N	494.606	3.107	0	1	JGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4ccccc4-c4ccccc4)nc23)N1	205026403	MLNYHFJSHFSRRH-NDENLUEZSA-N	466.505	3.158	0	1	JGAF	
C[C@@H](O)[C@H]1CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)[C@@H](OC(=O)c3ccccc3)[C@]12C	255220043	IQKUMXAOBSAHOX-AEUXBQBSSA-N	470.606	3.228	0	1	JGAF	
C[C@@]12C[C@@H]3O[C@@H](O)[C@]4(C)CC[C@@]3(CC1=CC[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O)C(CO)(CO)[C@@H]3CC[C@]12C)C4	255220495	IXXYZXGNMUHRMW-RCVJBHSESA-N	490.681	3.146	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CC(F)(F)C4)ncc3Cl)C2)cc1	261075157	ATHSIFAUJPGICK-SUMWQHHRSA-N	451.905	3.440	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](O)c1ccccc1	299882582	QAAJUQVYAFSUEO-TWJOJJKGSA-N	488.584	3.274	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](C)[C@@H](O)c1ccccc1	299887327	YREALEITZAGGCD-MGIQDZPNSA-N	466.578	3.386	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c12	586961364	VGGWPCVJWAXUSP-AREMUKBSSA-N	470.414	3.316	0	1	JGAF	
CCOC(=O)Nc1ccc(C(=O)NCc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1	587228689	PXCKZJRAMBQPME-UHFFFAOYSA-N	461.482	3.121	0	1	JGAF	
NS(=O)(=O)c1ccc2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c2c1	587230650	HEJDQCMXTNHUOL-UHFFFAOYSA-N	451.508	3.100	0	1	JGAF	
Cc1ncc(COP(=O)(O)O)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1O	587850062	OTASVOWKAVBFET-BCTVWOGZSA-N	461.224	3.230	0	1	JGAF	
CCOC(=O)[C@H](CCC(=O)O)CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C	653697727	ZONVUXYWWURUSO-CQSZACIVSA-N	482.463	3.350	0	1	JGAF	
CN[C@@H](C)C(=O)Nc1cc(-c2cncc3ccn(C)c23)cc(NC(=O)c2ccc(Cl)cn2)n1	1772605277	PGUWLFVOCFDUHZ-ZDUSSCGKSA-N	463.929	3.482	0	1	JGAF	
CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCCNC(C)=O)cc21	1857603580	QCBJHBUWDOTQFN-UHFFFAOYSA-N	456.546	3.206	0	1	JGAF	
Cc1ccc(NC(=O)c2ccc(S(N)(=O)=O)cc2)cc1Nc1nccc(-c2cccnc2)n1	1911581347	UHLFQYBCBZXHEF-UHFFFAOYSA-N	460.519	3.490	0	1	JGAF	
C[C@@H](CC[C@H](O)C(CO)CO)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356307475	YKLYONKNUMNXON-OSHIMCGDSA-N	452.676	3.355	0	1	JGAF	
COc1ccc(N2C(=S)N(Cc3ccc(-c4ccccn4)cc3)[C@@H]3[C@H]4OC(=O)[C@@H](C[C@H]4O)[C@H]32)cc1	2356833429	KFXQLXNHYFWWGH-KYHHALJESA-N	487.581	3.408	0	1	JGAF	
CC(=O)N1CCCc2cc(S(=O)(=O)N[C@H](C(=O)N[C@@H](C)c3ccccc3)C(C)C)ccc21	4142162	XQWKAZIPMRLLQF-SBUREZEXSA-N	457.596	3.166	0	3	JGAF	
CCCCN1C(=O)[C@@H](CC(=O)NCCCCc2ccccc2)CC(C(=O)N2CCOCC2)=C1C	61921994	IRTGVDFADCHWIS-HSZRJFAPSA-N	469.626	3.297	0	3	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)Cc1cccnc1	61922566	IINQSCAGDTZQOV-WZOHSFFVSA-N	496.633	3.044	0	3	JGAF	
CC1(C)C(=O)[C@@H]2O[C@@H]2[C@@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	299872656	UIUKQADPLSFRBN-WBBHDNHRSA-N	456.535	3.201	0	3	JGAF	in-vitro
COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCO	4055208	IXAOOILYLHYFOF-FUHWJXTLSA-N	453.720	3.311	0	1	JGAF	
CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCN2CCOCC2)c1	4206444	KKIIWONHHXCECX-FYYLOGMGSA-N	457.958	3.279	0	1	JGAF	
COc1cc(O)ccc1[C@H](O)[C@H](Cc1ccc(O)cc1)OC(=O)c1cc(OC)c(O)c(OC)c1	13341123	ISBPEYMYDJMZGH-GOTSBHOMSA-N	470.474	3.331	0	1	JGAF	biogenic
Cn1c(C(=O)N2CCC[C@@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)cc2sccc21	20382874	ZUAIRJBVGAUNSI-LJQANCHMSA-N	494.617	3.165	0	1	JGAF	
COc1cc2c(cc1OC)CN(C(=O)CCN1CCC(COc3ccc4c(c3)OCO4)CC1)CC2	26823303	YORLCQGNUISRIP-UHFFFAOYSA-N	482.577	3.498	0	1	JGAF	
CC1(C)NC(=O)N(C[C@H](COc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)N(O)C=O)C1=O	29324790	BMCMQADGLVGIMX-QGZVFWFLSA-N	465.428	3.298	0	1	JGAF	
COc1oc(=O)c2cc(NC(=O)[C@H](C)NS(=O)(=O)c3ccc(C)cc3)ccc2c1Cl	34492444	GBVJDBHXIVHBLW-LBPRGKRZSA-N	450.900	3.069	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2[C@H]2c4cc(Cl)ccc4CCN2C3=O)cc(OC)c1OC	34799841	ADAYFRUPXFEKLX-XQBPLPMBSA-N	498.963	3.438	0	1	JGAF	
C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)[C@H](O)C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C	64373188	BCZIXMFNQQMCFI-JYOCPGMCSA-N	478.670	3.239	0	1	JGAF	
CCCCOCCCNC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1	82081174	OCURYNQIDGSHHB-GOSISDBHSA-N	457.527	3.246	0	1	JGAF	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NCC1CCCCC1	82084150	ZPWXTFAIPYAIII-QGZVFWFLSA-N	464.613	3.025	0	1	JGAF	
CCOC(=O)N1CCN(c2nc(NCCc3ccc(O)cc3)c3cc(OC)c(OC)cc3n2)CC1	82136515	KUIIWKHXBRTPIK-UHFFFAOYSA-N	481.553	3.286	0	1	JGAF	
O=C(NCCO)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1	82192629	UDGNFZXHLZSVDP-ILBGXUMGSA-N	474.557	3.174	0	1	JGAF	
O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1c2ccccc2C(=O)N1CCc1cnccn1	95553242	HXQGZVNOPUKCCC-HXUWFJFHSA-N	456.424	3.431	0	1	JGAF	
Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3cc(F)ccc23)CC1	95558918	IKBGPCPPFWCFRO-GOSISDBHSA-N	487.959	3.263	0	1	JGAF	
Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1ccncc1)O2	95708951	ITUSFDYBSKXPKS-ZYLNGJIFSA-N	488.588	3.444	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95728029	GLOAZHLHGMWYCL-SELNLUPBSA-N	489.638	3.172	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)CC1CC1	95860513	OSDYIDHMEFCWIS-FYQCMVGJSA-N	493.648	3.359	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@H]1CO2	95892953	YBRLGVDHYMUGPQ-ZDUIBRFZSA-N	494.592	3.476	0	1	JGAF	
C[C@H](CCC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O	169621738	RZONGASFCUAARL-KWVBOQORSA-N	466.659	3.446	0	1	JGAF	
CO[C@H]1CC[C@@]2(c3c(NC(=O)c4nc(-c5ccccc5F)sc4N)cnn3C)CC[C@@H]1N2	169699469	JJMAOIUITOWJSJ-KHJUTWJGSA-N	456.547	3.273	0	1	JGAF	
Cc1cnc(-c2cc(N3CCn4cc(C(=O)N5C[C@@H](C)N[C@H](C)C5)nc4C3)ncc2Cl)c(C)c1	221475356	BTAYCTVTHRDDIF-QZTJIDSGSA-N	480.016	3.453	0	1	JGAF	
NS(=O)(=O)Cc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc3[nH]2)cc1	586930230	OIWQLECSRCXVQW-UHFFFAOYSA-N	476.967	3.473	0	1	JGAF	
COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCc1nnnn1C	587581008	FSMUUUPLDKPGIR-XUZZJYLKSA-N	460.446	3.206	0	1	JGAF	
COCCN1C[C@H]2[C@@H](C1)[C@@H]2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nc(N2CC3CC2C3)n1	653676800	ADYOOPFNIWFIJE-GEGCLIBWSA-N	460.504	3.030	0	1	JGAF	
CCOC(=O)c1cc(C(=O)c2cccc(F)c2)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12	653722463	MLZHBLVPGKVOHA-NRFANRHFSA-N	463.509	3.310	0	1	JGAF	
O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@](c3csc(N4CCNCC4)n3)(C(F)(F)F)N12	962635152	IOEWHMQDTLQOCA-FCHUYYIVSA-N	491.539	3.005	0	1	JGAF	
O=C(NC[C@H]1CCCO1)c1cc([C@]2(C3CCCCC3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c[nH]1	962896165	AKRAVSCMPHPMGV-SEIBCYHCSA-N	469.557	3.485	0	1	JGAF	
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3ccccc3)CC2)C[C@H]1C	2459366	YWHLQOZMLISDSQ-OAHLLOKOSA-N	478.412	3.258	0	1	JGAF	
COc1cc(CNC(=O)[C@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)cc(OC)c1	25966635	RZSDHOFWYJGFST-XNMGPUDCSA-N	487.600	3.470	0	1	JGAF	
NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1	82072458	SVKFECJEBOQROA-IBGZPJMESA-N	466.563	3.491	0	1	JGAF	
N[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccc(F)c(F)c1	88260757	WWYHQDLTSUNFEO-NZQKXSOJSA-N	450.551	3.273	0	1	JGAF	
C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc4ccccc4c3)cc2)CC1	95575330	PBTLYMBJIVKOOA-UHFFFAOYSA-N	491.613	3.268	0	1	JGAF	
COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1	95594185	HSWNDMFPVUZZDB-UHFFFAOYSA-N	480.613	3.237	0	1	JGAF	
CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)C[C@@H]3CC(=O)c5ccccc53)C4)cc2)CC1	95604667	KCCNMDZRAIGJHP-IBGZPJMESA-N	498.587	3.016	0	1	JGAF	
O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@H]1CO)c1ccc(Cl)cc1	95675463	CDLJASURWSOPPJ-VCOUNFBDSA-N	494.976	3.015	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(CC2CCCCC2)C[C@H]1C	95693664	DDFXZAACYDZOLE-YDIMBITNSA-N	495.686	3.444	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95701309	JGCJXAFJFRIGQK-SVMVAKDDSA-N	479.643	3.072	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CC1CC1)CC31CCN(Cc2cncnc2)CC1	95796070	QIZMBGFHZFMICN-QHCPKHFHSA-N	475.593	3.176	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2	95889272	VGKDDOHDQDJUAO-RRPUWOKSSA-N	457.571	3.112	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NC3CCCCC3)O[C@H]1CO2	95892388	YLBMIRYNDDAMJN-CBQOVEMMSA-N	472.586	3.048	0	1	JGAF	
COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCn2cc(-c3ccccc3)nn2)O[C@H]1CO	95905095	NDVPIYMUFIVVFZ-XQFWAAQXSA-N	451.527	3.074	0	1	JGAF	
Cc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(C4CCOCC4)C[C@@H]2C)C3(C)C)nc1	114183350	AJNCLBOKRKOWMI-MSOLQXFVSA-N	495.628	3.110	0	1	JGAF	
O=C1CCC(=O)N1c1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1	143749125	GYISTWMFXDMVOY-HXUWFJFHSA-N	459.506	3.258	0	1	JGAF	
CC1=NN(C(=O)c2ccc(Cl)cc2)[C@H](O)[C@H]1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1	149180186	UAMFZNVCVIFEKC-VOEREXIDSA-N	499.940	3.233	0	1	JGAF	
COc1ccc([C@H]2N[C@@](Cc3ccccc3)(C(=O)O)[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]23)cc1	169296306	DFZQJCZMGLIVBG-GFXAMXPBSA-N	486.524	3.220	0	1	JGAF	
O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1	169697030	OXMLHENURKVGGZ-TYKWCNGQSA-N	488.629	3.205	0	1	JGAF	
CS(=O)(=O)Nc1ccc(CNC(=O)N[C@@H]2CC(CF)(CF)Oc3c(F)cc(F)cc32)cc1F	169704432	SYPQNTDKTIXZBH-QGZVFWFLSA-N	493.454	3.476	0	1	JGAF	
C/C=C(/C)C(=O)OC[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@@]3(C)CCC=C(C)[C@@H]3C2)[C@H](O)[C@@H](O)[C@@H]1O	238775035	PXRJSLMLULEIAQ-LFJDDWIHSA-N	466.615	3.261	0	1	JGAF	
CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321	299850013	KBDSLGBFQAGHBE-FTHIJCBLSA-N	470.518	3.137	0	1	JGAF	
N[C@@H](CC(=O)N1CC[C@@H]2[C@H](CCc3nnc(C(F)(F)F)n32)C1)Cc1cc(F)c(F)cc1F	299863396	LCCNKZPGMKJBKG-NSODJVPESA-N	461.410	3.010	0	1	JGAF	
CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	586935800	GPNYRIPJTAXDKP-KRWDZBQOSA-N	471.004	3.142	0	1	JGAF	
O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3cc(I)ccc3[nH]2)cc1	586945989	FGZZYBFWZHHBGU-CQSZACIVSA-N	483.331	3.292	0	1	JGAF	
COc1cc2c3c(c1)O[C@](C)(c1ccc4c(c1)OCCOCCOCCOCCO4)[C@@H](C2)C3=O	587452997	MVQBAMUIDINMPP-RXFWQSSRSA-N	470.518	3.179	0	1	JGAF	
CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O	587516498	CWLPVECKYOGJHQ-AREMUKBSSA-N	465.502	3.454	0	1	JGAF	
COc1cc(CC[C@H](O)C[C@H](O)CCc2ccc(O)c(OC3CCCC3)c2)cc(OCO)c1O	2356358190	YFLNSXUCASDJPF-UXHICEINSA-N	476.566	3.434	0	1	JGAF	
CC(=O)O[C@@H]1C[C@@]2(C)C=C[C@H](O)[C@]3([C@@H]1[C@@](C)(C1CCCC1)CC[C@H]3O)[C@@]2(O)CCC1=CC(=O)OC1	2356410636	QGQIVJAVBWSGGX-XYOIVGFPSA-N	488.621	3.207	0	1	JGAF	
CC(C)c1c2c(c(OC3CCCC3)c3c(=O)cc([C@H](O)CCNC(=N)N)oc13)C[C@H](C(C)(C)O)O2	2356745976	JYXAZLIHOOJMAV-VQIMIIECSA-N	487.597	3.219	0	1	JGAF	
O=C(C[C@H]1CCNC[C@@H]1Cc1cc(CN2CCN(c3ccccc3)CC2)on1)Nc1nccs1	2356824065	GROGTLRYOYOZSI-UXHICEINSA-N	480.638	3.250	0	1	JGAF	
COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC	4049681	NGCKRNPGMARIMB-BAYUQKDNSA-N	454.523	3.224	0	1	JGAF	
CCO[C@@H](Cc1ccc(OCCN2C(=O)COc3ccsc32)c(Br)c1)C(=O)O	12358225	KPLQXHIPZLZDMH-INIZCTEOSA-N	470.341	3.347	0	1	JGAF	
COc1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCN(c4ccccc4)CC3)C2)cc1	12481391	AURMUXKWRKSXBS-GOTSBHOMSA-N	465.594	3.461	0	1	JGAF	biogenic
O=C(O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)c1cccs1	13738128	NDJRYOZGPUGFQI-FQEVSTJZSA-N	466.625	3.271	0	1	JGAF	
CCN(CC)CCOc1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1	13980176	BFMPGPHQNHTROH-KRWDZBQOSA-N	459.616	3.108	0	1	JGAF	
N=C(N)c1ccc2[nH]c(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4ccccc4CO)c3O)nc2c1	14957054	BUBSNNUJBMVCTO-MRXNPFEDSA-N	474.473	3.022	0	1	JGAF	
O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2cccnc2)cc1)c1ccc(Cl)cc1	26183492	CNMFEYUJQSQUBJ-FQEVSTJZSA-N	461.971	3.108	0	1	JGAF	
COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3ccc5c(c3)NC(=O)CS5)C4)c2n1	28703216	UJVOSUMOTPJKLN-INIZCTEOSA-N	486.557	3.156	0	1	JGAF	
CC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1	34394657	REZSLGYMLMRBDO-SFTDATJTSA-N	465.516	3.098	0	1	JGAF	
C[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NCc1ccccc1	43746607	CVBACQYGCXUIMW-NLRIEGLYSA-N	478.552	3.459	0	1	JGAF	biogenic
CN(CCc1ccccc1)C(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc1ccccc1	49069180	BMMIXJFTRMEHMZ-QFIPXVFZSA-N	464.537	3.239	0	1	JGAF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN([C@H]2CCC[C@@H](c3ccccc3)C2)C[C@@H]1O	64549893	MMTWWZRCHNIORG-PVSGBFIBSA-N	489.538	3.323	0	1	JGAF	
NCCOC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	82073206	IOYUZVLWVIQUAP-AWEZNQCLSA-N	465.350	3.486	0	1	JGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@@H](C)CC	82237042	BBBOAGBMCGECFL-MTNREXPMSA-N	493.048	3.156	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95711633	ZSALIRKJXPROPQ-PDDCTVJXSA-N	459.612	3.015	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2cc(-c3ccccc3F)ccc2S1(=O)=O	95711802	AZLWLQUETWBTJM-DGGJZMOXSA-N	490.597	3.130	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21	95891643	MOYHZEGGBPCTNO-QMIHWGKISA-N	457.458	3.325	0	1	JGAF	
CC(=O)O[C@@H]1O[C@H](c2ccoc2)C[C@@]12[C@H]1CCC[C@@]3(CO[C@H](C)O3)[C@H]1C(=O)[C@H](OC(C)=O)[C@H]2C	103293186	PUGVBURXSMTJJG-BAQJKCOZSA-N	476.522	3.315	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C=C[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1	169303250	NDNKRBKOMOBGDC-WFTGQSOZSA-N	486.538	3.222	0	1	JGAF	
COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NCC4COC4)nc3c2)c2cnn(C)c2)cc1F	205058121	SNFVBUXXVRWLLK-QHCPKHFHSA-N	494.502	3.228	0	1	JGAF	
COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3cccc(Cl)c3)cc21	205480031	SBSSEUNWSLZLJS-DYESRHJHSA-N	457.018	3.259	0	1	JGAF	
CN(CC#N)C(=O)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1	207231421	VLIQFHDOTQTJJJ-LLVKDONJSA-N	450.549	3.425	0	1	JGAF	
CCC#CCO/N=C/[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	219005565	NOOHYWHRCAZFJW-DHDOVDLOSA-N	487.980	3.268	0	1	JGAF	
COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1	261171410	TVDNDLRKUKVCCR-SHTZXODSSA-N	478.578	3.365	0	1	JGAF	
O=C1CSC(=O)N1C[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1	653802231	ZMKBZIXOOZASPO-OAHLLOKOSA-N	453.455	3.094	0	1	JGAF	
Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2/C=C\C(N)=O)CC1	1772636406	KVWCOOOLXVRLJW-HYXAFXHYSA-N	489.477	3.500	0	1	JGAF	
CSc1ccccc1[C@H]1CCCN1C(=O)C(=O)NCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1	1857551341	QNURHBKOBGDDTR-GXRSIYKFSA-N	467.591	3.005	0	1	JGAF	
COc1cccc(CN[C@@H]2CCC[C@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)c1	2356307091	XDZOGGDKQMEWNP-SIKLNZKXSA-N	459.537	3.397	0	1	JGAF	
CC[C@H](CC[C@H](O)C=C[C@H]1[C@H](CC=CCCCC(=O)O)[C@H](O)C[C@H]1OC(C)=O)OC(C)=O	2356313045	RPLPBOQMXRLFMI-BRXKOZLESA-N	454.560	3.155	0	1	JGAF	
CCOC(=O)[C@@H]1C(C(=O)OC)=C(c2ccc(OC)cc2)c2ccccc2N1S(=O)(=O)C(F)(F)F	13814625	AGCSRGXHPNNDPT-IBGZPJMESA-N	499.463	3.271	0	3	JGAF	
COc1cccc(CCNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)c1OC	788515	ZGCDKIFHKNIZAN-VXKWHMMOSA-N	478.545	3.456	0	1	JGAF	
O=C(CN1CCN(CC(=O)[C@](O)(c2ccccc2)C2CCC2)CC1)[C@@](O)(c1ccccc1)C1CCC1	22940430	ZXXORNUAARXFJM-RNPORBBMSA-N	490.644	3.118	0	1	JGAF	
C/C=C\[C@@H](OC)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)OCc2ccccc2)C1	26497800	HCTSJZLTDARNDB-XXUONAEUSA-N	471.594	3.438	0	1	JGAF	
COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)NC(C)C	27098039	UMBZATOEFGFTKI-ARBPTSGCSA-N	469.490	3.407	0	1	JGAF	
CN1CCN(CC2CCN(C(=O)[C@H](NC(=O)c3ccc4cc[nH]c4c3)c3ccccc3)CC2)CC1	28957282	LVVQZHFZIYXDSL-AREMUKBSSA-N	473.621	3.125	0	1	JGAF	
COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ccccc2)c1OC	29042055	GNXZLEQAINXOLS-UHFFFAOYSA-N	491.592	3.466	0	1	JGAF	
CCNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4cc(N)c(F)cc4F)c3c2Cl)C1	29564860	IEAXATYVKCWHLK-UHFFFAOYSA-N	466.847	3.140	0	1	JGAF	
O=S(=O)(N[C@H]1[C@H]2CC[C@@H]1Cc1cc(OCCN3CC[C@@H](O)C3)ccc1C2)c1ccc(Cl)s1	58538640	JVXYJXUPEYPPEF-MUCNXURCSA-N	497.082	3.319	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@@H](N)CC3)c1	68245434	YSXFBOGHEAWZKG-VXKWHMMOSA-N	475.014	3.031	0	1	JGAF	
COc1cccc(CNC(=O)[C@@H](NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C(C)C)c1OC	82081970	XTZMPGYNSIZMKE-NRFANRHFSA-N	481.505	3.158	0	1	JGAF	
CSc1nn2c(=O)cc(N3CCO[C@@H](C)C3)nc2n1Cc1cccc(C(F)(F)F)c1C	84596084	FDRLQAARBPYKTJ-LBPRGKRZSA-N	453.490	3.214	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2CNC[C@H](C(=O)NCC(c3ccccc3)c3ccccc3)C2)cc1	95584236	TUYPQRDSHLXMFM-RPWUZVMVSA-N	477.630	3.200	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1F)CC31CCN(S(C)(=O)=O)CC1	95663106	SHWWIPFIIYYIHM-QFIPXVFZSA-N	487.597	3.158	0	1	JGAF	
CC(=O)NS(=O)(=O)C12CC3C[C@H](C1)C(NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@H](C3)C2	101102655	QPXZHAPJUUJCHB-VGJXUBOBSA-N	469.003	3.027	0	1	JGAF	
COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc(C)c(N(C)C2CCCCC2)n1	103248444	WIENDTUBQXNUQF-UHFFFAOYSA-N	488.658	3.388	0	1	JGAF	
NC(=O)c1cc(OCCCN2CC[C@@H](O)C2)cc2c(NCc3ccc(C(F)(F)F)cc3)ncnc12	114346493	ABZAVSCYUMGVML-QGZVFWFLSA-N	489.498	3.195	0	1	JGAF	
COC(=O)COc1ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)cc2)cc1	115655606	QCCTXSQALRSCOS-SANMLTNESA-N	460.461	3.190	0	1	JGAF	
CCc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC3CCC(O)CC3)c2n1	165863294	COJJJJKXTCQCLW-MYKUNDNFSA-N	452.534	3.201	0	1	JGAF	
COc1cc(-c2nncn2C)ccc1Nc1ncc2c(C)cnc(N3CC4(CCOC4)C3)c2n1	223686191	DZHXGXQQNJWXHS-UHFFFAOYSA-N	458.526	3.108	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4c(Cl)ncnc4[nH]3)cccc12	586944616	WUPJDZMZKBURKJ-INIZCTEOSA-N	488.017	3.374	0	1	JGAF	
CCOC(=O)C(=O)C[C@@]1(c2c(C)[nH]c(C(=O)OCC)c2C)CC(=O)c2cc(C)cc(N)c2O1	587395964	HKRRWGIZZQNIGE-XMMPIXPASA-N	456.495	3.082	0	1	JGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1c1cc(C)ccc1C	961780090	DAOAZGXLKKEPKO-QKDODKLFSA-N	485.584	3.084	0	1	JGAF	
COC(=O)c1cn2c3c(sc2n1)[C@@]1(CCC3)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962964959	KEOMXGIFLNHNIH-YBTHPKLGSA-N	467.881	3.293	0	1	JGAF	
Cc1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(N4CCN(C)CC4)cc3)cc2)c(C)n1	1857574337	KZGTYWPLBLBRMJ-UHFFFAOYSA-N	493.633	3.181	0	1	JGAF	
O=C(O)c1ccc(NCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1	1857607110	NOQSOALRRLCTPI-UHFFFAOYSA-N	480.496	3.064	0	1	JGAF	
Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2ccc(OCc3cccc(F)c3)cc2oc1=O	1911574437	SUJRSHQYQXYHCL-UHFFFAOYSA-N	464.449	3.117	0	1	JGAF	
CC1=C[C@H](CNC(=O)c2ccncc2)[C@@H](C(C)C)C[C@@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1	2356838259	NAFXSXCLEQMJDG-UBFVSLLYSA-N	476.645	3.363	0	1	JGAF	
COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(C(C)=O)cc3)c(OC)c1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12	36386465	ZOSUAHGKXZVBFY-MUCKBHKGSA-N	490.556	3.248	0	3	JGAF	
O=S1(=O)N[C@H](Cc2ccccc2)COc2cc(N3CCN(Cc4ccccc4F)CC3)ccc21	95602664	ASKBJZWKJDDYEV-JOCHJYFZSA-N	481.593	3.430	0	3	JGAF	
COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N2CCOCC2)c(OC)c1OC	768691	FRKWLHPBQLXHHZ-AZUAARDMSA-N	460.914	3.316	0	1	JGAF	
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCC(N3CCCCC3)CC2)C[C@@H]1C	2496542	UJOILLZNSZRSGL-HNNXBMFYSA-N	484.460	3.386	0	1	JGAF	
CCN(CC)CCN1C(=O)[C@@](O)(c2ccccc2Cl)c2c1cc(C(N)=O)cc2C(F)(F)F	3973476	YSSPGXCFFITNCE-OAQYLSRUSA-N	469.891	3.382	0	1	JGAF	in-vitro
COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC	4042054	OSAIGZQNNOSULS-ADGBJGEGSA-N	497.592	3.290	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCOCCO	4152567	ZBFZPEBSSLGLCM-PZJWPPBQSA-N	450.894	3.095	0	1	JGAF	
O=C1N(CCO)CCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1	22940762	YIZGWMMUCQTBCT-UKILVPOCSA-N	487.019	3.403	0	1	JGAF	
CC(C)(N)C(=O)N[C@@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C	28256742	BTTNUZYJOSKFKX-ZIHSNCGMSA-N	487.710	3.345	0	1	JGAF	
Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4noc(-c5ccc(F)cc5)n4)CC3)ccc2s1	28456061	VXOANQVYFPMBDV-LJQANCHMSA-N	483.569	3.351	0	1	JGAF	
COc1cc2nc(N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)nc(N)c2cc1OC	28458346	ASZWVLNMBMOHFO-UHFFFAOYSA-N	485.610	3.038	0	1	JGAF	
C[C@H]1CN(c2ccc(C(=O)N(C)C)c(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c2)C[C@@H](C)N1	29124681	CAKGQTRPKRTJHK-CALCHBBNSA-N	499.662	3.499	0	1	JGAF	
C[C@@H](O)CNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1	82218493	FGZHQJACTNZRTK-UCFCWBNQSA-N	475.545	3.171	0	1	JGAF	
COc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(-c5cccnc5)cc4)[C@H]3C2)c1	95875487	ZNJPETLGTWUMNC-PFBJBMPXSA-N	493.629	3.371	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4F)cc3C(=O)N2C)O1	95888195	NTWYNCZCGIYGQZ-QGCDCVKKSA-N	484.528	3.377	0	1	JGAF	
COc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)O)O[C@H]2CO3)c1	95889513	VQAXLCHOWXAFBB-CUWPLCDZSA-N	469.494	3.195	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1	95899431	QASCAURSKJYGLB-ASASOQJESA-N	450.535	3.126	0	1	JGAF	
CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCc3ccccc3)N(C(=O)c3coc4ccccc34)C2)n(C)n1	103238600	WPSGVINAQWNYOL-YKSBVNFPSA-N	499.571	3.058	0	1	JGAF	
Cc1onc(-c2cccc(Cl)c2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1	140897684	UDOWVKSGYVJYKH-UHFFFAOYSA-N	461.927	3.148	0	1	JGAF	
NC(=O)n1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21	148076835	VYCURTUQVNMXFW-BEFAXECRSA-N	474.895	3.159	0	1	JGAF	
Cc1nc(-c2ccc(N3C(=O)c4n[nH]c(C(C)C)c4[C@H]3c3cccnc3OCCO)cc2)no1	169696809	XFPBYLPQTDYFHA-OAQYLSRUSA-N	460.494	3.407	0	1	JGAF	
C[Si](C)(C)CCOC(=O)[C@H]1[C@@H](NC(=O)NCc2cccnc2)[C@@H]2C(=O)C[C@H]1c1ccc(O)cc12	195289188	SWQYQYHXHSBQDH-SNJCGAMXSA-N	481.625	3.306	0	1	JGAF	
O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3cccc(Cl)c3)CC1)[C@H]1C=C[C@H]2[C@H]2C=C[C@H]21	195304377	BAGRNOLJNGNKJI-ZYODCECPSA-N	451.998	3.461	0	1	JGAF	
CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@H](CC[C@]3(C)[C@@H](c4ccoc4)OC(=O)[C@H]4O[C@]432)[C@]1(C)/C=C\C(=O)O	238785716	GUIYORVNNIUEBH-CYDILYRUSA-N	472.534	3.445	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1	299886788	XTQOXWPNLKWLSS-ZKZIVCHGSA-N	482.625	3.097	0	1	JGAF	
CC(C)Nc1nc(S(=O)(=O)c2ccc(=N)[nH]c2)ccc1-c1ccc([C@@](C)(O)C(F)(F)F)cn1	473118610	KQUYOJWMGJXOCW-HXUWFJFHSA-N	481.500	3.374	0	1	JGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc([C@H](N)N=O)cc3[nH]2)cc1	586933030	IYNJKLAYEKNJPR-OAQYLSRUSA-N	492.517	3.031	0	1	JGAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)cc2)CC1	586956280	DACJVMDANVUYES-UHFFFAOYSA-N	470.448	3.241	0	1	JGAF	
C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cccc(S(N)(=O)=O)c3[nH]2)C[C@@H](C)O1	586970347	XJCHLGDTTHOJAU-ZIAGYGMSSA-N	484.607	3.059	0	1	JGAF	
CCOc1ccccc1S(=O)(=O)N1CC2(C1)N[C@@H](C)Cc1cc(Br)c(F)cc12	587840851	NFDLWEYDINZCQG-ZDUSSCGKSA-N	469.376	3.421	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(CN1CCNCC1)c1ccc(Cl)cc1	963155210	YEUNFEGMSLIABR-WZONZLPQSA-N	493.029	3.192	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)F)c(F)c1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1	1772615827	BXZJQNNUMBBXSW-OAHLLOKOSA-N	463.391	3.400	0	1	JGAF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356550422	OLFDYXJMTVCNFF-YZMVZHGZSA-N	452.676	3.496	0	1	JGAF	
CCC(C=CC(N)=O)=CCC[C@](C)(O)C[C@H](C)[C@@H]1C[C@H](O)[C@H](C)[C@]2(C[C@H](O)[C@@H](C)[C@@H](C)O2)O1	2356787791	BRDKYDDCHQOQKS-MCMOWBPJSA-N	467.647	3.210	0	1	JGAF	
CC(C)(C)c1ccc(Cn2[nH]nc3c(=O)nc(C4CCN(C(=O)c5ccco5)CC4)nc2-3)cc1	103984148	JXMOCICMQNZLEZ-UHFFFAOYSA-N	460.538	3.425	0	3	JGAF	
COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCCN1CCCC1	4040091	VVDPYYFNEWBBIQ-ILBGXUMGSA-N	450.583	3.455	0	1	JGAF	
COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1	4080872	VPXOYUDVXNVXEB-YQHSJXJLSA-N	467.566	3.281	0	1	JGAF	
CC(=O)Nc1ccc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1	13794072	ZDIROZZUYKRUKS-NRFANRHFSA-N	457.582	3.361	0	1	JGAF	
Cc1c(S(=O)(=O)N[C@H]2CCN(CCNc3ccncc3)C2=O)sc2cc(Cl)ccc12	25982471	DFPFYFLABYQKNQ-KRWDZBQOSA-N	465.000	3.249	0	1	JGAF	
O=C(O)[C@@H]1CSc2c(C3CC3)c(CNS(=O)(=O)c3cccc4ccccc34)cc(=O)n21	71316991	DTPHBRWIJWXRPI-KRWDZBQOSA-N	456.545	3.089	0	1	JGAF	
CCc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1S(C)(=O)=O	73166703	YFVCFIYWQTVLIC-UHFFFAOYSA-N	469.519	3.123	0	1	JGAF	
O=C(N[C@H](Cc1ccccc1)C(=O)N1CCNCC1)c1csc(-c2ccc(Cl)cc2)n1	82080875	MHTIXYIKWHDUQR-LJQANCHMSA-N	454.983	3.236	0	1	JGAF	
COc1cc2nc(NCCCN3CCN(C)CC3)nc(NCc3cccs3)c2cc1OC	82125089	SVSQZOLYPPVSCK-UHFFFAOYSA-N	456.616	3.370	0	1	JGAF	
CCc1nc2cc(OC[C@@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2s1	84595516	UVMCMADEXVXXRP-FQEVSTJZSA-N	482.650	3.472	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)c1	88261007	LEUBHBGUPVLRLA-ZEQRLZLVSA-N	450.608	3.245	0	1	JGAF	
CN1CCN(CC(=O)N[C@@]2(c3ccc(Cl)c(Cl)c3)C(=O)Nc3cc(Cl)ccc32)CC1	95552401	GYCGPXMDDMVYNV-OAQYLSRUSA-N	467.784	3.206	0	1	JGAF	
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2nc(C)ns2)C3)cc1	95579291	BHQVZJBRLXMAGL-HNNXBMFYSA-N	494.625	3.233	0	1	JGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N(C)C[C@H](C)[C@@H](CN(C)C(=O)OC(C)(C)C)O2	95660988	JONMYWTTZLSNSX-OXJNMPFZSA-N	462.591	3.481	0	1	JGAF	
CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1	95888051	ZEKNTQVZKVDERX-SYYKKAFVSA-N	457.571	3.064	0	1	JGAF	
O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3cncc(Cl)n3)CC1)[C@H]1C=C[C@H]2CCCC1	100678731	LTHUIJKIRBJVAY-UBBRYJJRSA-N	458.006	3.010	0	1	JGAF	
CS(=O)(=O)c1ccccc1Nc1nc2c(Nc3ccccc3S(C)(=O)=O)cccn2n1	147030965	MIUHSYGUAWKOPS-UHFFFAOYSA-N	457.537	3.024	0	1	JGAF	
OCc1cccc(-c2cc(N3CCOCC3)c3ncc(C4CCN(Cc5cccnc5)CC4)n3n2)c1	208327480	ITBSZJYBVDSJNR-UHFFFAOYSA-N	484.604	3.500	0	1	JGAF	
OC[C@@H](O)CN1CCC(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1	220366056	WVLLENYLWVUYQK-FQEVSTJZSA-N	477.540	3.271	0	1	JGAF	
COc1ccccc1N1CCN(C[C@@H]2COC3(CCN(C(=O)C4CCCCC4)CC3)O2)CC1	299836679	OKPOTQGIJMVOCK-JOCHJYFZSA-N	457.615	3.132	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)CO)N(C(=O)c2ccccc2OCc2ccccc2)C1	299887370	YSXSVPDBCZGMQM-KJXAQDMKSA-N	454.567	3.162	0	1	JGAF	
N[C@@H]1CCc2ccc(OCCNS(=O)(=O)[C@H]3CCNC3)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1	473170653	FVELZXAKKQBPDW-JXHRLWIKSA-N	498.476	3.253	0	1	JGAF	
CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(I)cnc2[nH]1	586935465	HXWQQHZXWNXUFH-ZDUSSCGKSA-N	488.376	3.335	0	1	JGAF	
CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2c(O)nc(O)nc2[nH]1	586995764	IBCJECXSQSOCOR-GFCCVEGCSA-N	464.320	3.205	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@](Cn1nnc(C(=O)OC)c1C(=O)OC)(c1cccs1)CC2=O	587493911	IXILFLWDDHKUHQ-QHCPKHFHSA-N	485.518	3.132	0	1	JGAF	
COc1ccc(C[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1S(N)(=O)=O	587841115	PPLOSIANMRTUOQ-NSPYISDASA-N	457.365	3.236	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(S(=O)(=O)NCc2ccco2)cn1	587869097	BCHPXKKENYULLI-UHFFFAOYSA-N	479.440	3.428	0	1	JGAF	
CC(=O)c1ccc2c(c1)[C@@](C)(c1nc(Cl)cnc1N)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962617810	CBEPYLKWEWBIKA-NYHFZMIOSA-N	460.918	3.425	0	1	JGAF	
O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@](c3csc(N4CCNCC4)n3)(C(F)(F)F)N12	962635163	IOEWHMQDTLQOCA-FGZHOGPDSA-N	491.539	3.005	0	1	JGAF	
CN(Cc1ccccc1)c1cnn(C[C@@]2(C)NCCc3c(C(=O)O)cccc32)c(=O)c1Cl	963132626	RCEKBXQQEAAFDH-XMMPIXPASA-N	452.942	3.292	0	1	JGAF	
Cc1cccnc1[C@]1(c2ccccc2C(F)(F)F)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963216383	CAYNUOFOUQHXNP-AXHZCLLHSA-N	481.478	3.182	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)C[C@@H]1c1ccccc1F	1772605872	JYZCWQJSIDETRK-MRXNPFEDSA-N	475.464	3.047	0	1	JGAF	
C[C@@H]1C(=O)O[C@H](c2cc(O)cc(O)c2)[C@H](C)[C@@H](Nc2ccccc2O)[C@@H](C)C(=O)[C@@H](C)[C@H]1O	1772631355	PUFJWNRDGMBDGV-IELUSNEISA-N	457.523	3.356	0	1	JGAF	
CCN1Cc2cccc(C(=O)N[C@@H](CCCNC(=N)CF)c3nc4ccc(OC)cc4[nH]3)c2C1=O	1857760291	USZBWXGXARYWSR-IBGZPJMESA-N	480.544	3.335	0	1	JGAF	
O[C@@H]1CC[C@@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)O[C@@H]1CNCc1ccccc1	2356489327	SSQUQLMJWZOGST-KJYTXNCISA-N	476.621	3.238	0	1	JGAF	
COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@H]2CCCN2C(=O)[C@]1(O)C3=O	2356498283	PKXCLEPXRNTYPU-WXJXEWBDSA-N	477.561	3.342	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](C)CO	791577	ZSFAYVWGMIADLB-WEYGHZABSA-N	485.650	3.398	0	1	JGAF	
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCCC[C@H]3C)c21	2601834	AFYGHFZZKAKGPP-CQSZACIVSA-N	471.417	3.313	0	1	JGAF	
CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21	4337255	GEXXLNKNVVCGEF-RTBURBONSA-N	495.642	3.121	0	1	JGAF	
Cc1c(Cn2ccnc2)c2cc(CCC(=O)O)ccc2n1CCNS(=O)(=O)c1ccc(F)cc1	13765888	VSXUTTLDHMEZJD-UHFFFAOYSA-N	484.553	3.329	0	1	JGAF	
CC(C)C[C@H](NC(=O)[C@@H](CCCc1ccccc1)NC(=O)[C@@H](C)N)C(=O)Nc1ccccc1	27428664	YCFIKRHPDITMJW-PTUXOGIPSA-N	452.599	3.011	0	1	JGAF	
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)N2C[C@@H]3CNC[C@H](C2)O3)ccc1Cl	28826012	AVAIOUHGLVMSNA-UFVPIABZSA-N	458.002	3.099	0	1	JGAF	
CC[C@H](NC(=O)N1CC(=O)NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)O)c1	28895229	TUWGPTVZDXFRTK-HKUYNNGSSA-N	487.940	3.025	0	1	JGAF	
CNC(=O)[C@H]1CCC[C@@H]1n1cnc2c(NCc3ccccc3I)ncnc21	29132509	JXBYCZSOHLRSFB-ZFWWWQNUSA-N	476.322	3.130	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1Cl	38217375	YIBHQTIQLGZXPQ-DXIQSLLYSA-N	468.937	3.429	0	1	JGAF	
COc1cc(C(C)C)c(Oc2cnc(NCCCO)nc2N)cc1I	40972456	FMAJSGZHUASBCF-UHFFFAOYSA-N	458.300	3.382	0	1	JGAF	
Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccc(Cl)cc2)[C@@H](N)CC3)cn1	68245450	YMXKRISQYPIPLQ-GOTSBHOMSA-N	475.014	3.031	0	1	JGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3cc(F)ccc3C)nc(NC[C@@H](C)O)c2cc1OC	82118142	VTXKDBGKHQYUHP-MRXNPFEDSA-N	485.560	3.096	0	1	JGAF	
O=C(NCCCCc1nc2nc(N3CCC[C@H](O)C3)ccc2[nH]c1=O)OCc1ccccc1Cl	82231340	FSMYJOPKSXWRPB-KRWDZBQOSA-N	485.972	3.182	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C	95679513	WIOJQMCBOOJWTC-WYEJZRMESA-N	487.641	3.268	0	1	JGAF	
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1Cc1cc(F)ccc1F	95879288	MLPXQYWOTJXDTA-KZKYLIHBSA-N	479.527	3.093	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccncc1	95899508	SPCZIFPZIHTQNA-DFICYWPVSA-N	488.544	3.427	0	1	JGAF	
Cc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3N3C[C@H](C)[C@@H](O)[C@H](N)C3)ccc2F)c1F	116907524	XGXMUOLLOIUNSX-IBRHDDFTSA-N	471.483	3.266	0	1	JGAF	
CN(CCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](N1CCC1)CC2)S(=O)(=O)c1cn(C)cn1	142302863	RYLWJYKZAMHODN-UIOOFZCWSA-N	494.661	3.466	0	1	JGAF	
CN(CCN1CCCC1=O)C(=O)c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1	144230289	GNQOZKFHWMMOCM-UHFFFAOYSA-N	455.522	3.458	0	1	JGAF	
CS(=O)(=O)C1(c2nc(-c3cc(C(F)(F)F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1	218253379	KNXYTPDSKBHCSJ-ZDUSSCGKSA-N	494.495	3.275	0	1	JGAF	
C[C@@H]1CN(C(=O)c2ccc(Cl)cc2-n2nccn2)[C@H](Cc2cc(-n3nccn3)ccc2F)CO1	222065331	RYPOYEQLSNWXDC-DNVCBOLYSA-N	481.919	3.113	0	1	JGAF	
O=C([C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CC[C@@H](O)C1	225139771	LQIBJJFNGPQCHH-WCQYABFASA-N	467.576	3.036	0	1	JGAF	
COC(=O)C[C@H]1C(C)(C)[C@H](O)[C@H](O)[C@@H]2OC3=C(C)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)C[C@@H]3[C@]12C	473122730	JUAVPAROZHLADF-YRBANECFSA-N	486.561	3.450	0	1	JGAF	
COc1cc(OC)c2[nH]c([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)nc2c1	586952027	AQVVSWURWDHIBO-SFHVURJKSA-N	490.582	3.433	0	1	JGAF	
O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ccc(S(=O)(=O)NC2CC2)cn1	587657650	CJOHEQZKHCOTOA-UHFFFAOYSA-N	454.458	3.167	0	1	JGAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1[C@@H](C)C1CCCC1	961789177	RJORGJNKVIWKRJ-VKAHWXPLSA-N	477.605	3.246	0	1	JGAF	
COc1ccc2c(c1OC)[C@](C)([C@@H](CN1C(=O)c3ccccc3C1=O)C(C)=O)N(C)[C@H](C)C2	962625189	LQEVWTUWRSLMGH-RZMRESFYSA-N	450.535	3.297	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1ccc(N2C[C@H](O)[C@@H](O)C2)c(-c2cncnc2)c1	1772585256	PCIILKPGWCOWJP-PMACEKPBSA-N	476.867	3.106	0	1	JGAF	
CCCOc1ccc(NC(=O)CSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)cc1	1772590804	VESCXUVLMUMDTQ-UHFFFAOYSA-N	478.578	3.172	0	1	JGAF	
CCOc1cccc(N=c2[nH]n(C)c3c2Cc2cc(OCC)c(OCC(=O)NCCOC)cc2-3)c1	1857612856	HQBZJHMCOCSQLC-UHFFFAOYSA-N	480.565	3.096	0	1	JGAF	
CC(C)(C)NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O	1857644128	ZREYQWDDINYDOY-UHFFFAOYSA-N	457.962	3.258	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1cc3c(cc1[C@H](OC(C)=O)[C@@H]1COC(=O)[C@]1(C)C2)OCO3	2356586188	PCFCVUZAHKQESN-WZSOFCAESA-N	470.474	3.448	0	1	JGAF	
C[C@]1(C(=O)NS(=O)(=O)Cc2ccccc2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1	61930281	PTXZHIKEFNWWSX-JOCHJYFZSA-N	460.983	3.399	0	3	JGAF	
COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)c2ccc(Cl)cc2)c1	95568127	MCOVITZLNJEWNS-VXKWHMMOSA-N	469.969	3.261	0	3	JGAF	
COc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4cccnc4)CC(=O)N32)c1	26771726	SOJWHJVYEYLILC-YIXXDRMTSA-N	482.540	3.465	0	1	JGAF	biogenic
CC[C@@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccccc3F)c(=O)[nH]c2c1	28640734	KWVRKYSJZPSGNE-HXUWFJFHSA-N	466.557	3.262	0	1	JGAF	
CCCC(=O)OC[C@H]1O[C@@H](n2c(Cl)c(C=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O	33505302	ZRHXENMBXGMLQR-GFOCRRMGSA-N	450.702	3.377	0	1	JGAF	
COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)s2)cc1	34801793	BDLOAWYPUGHWAJ-KRWDZBQOSA-N	476.532	3.082	0	1	JGAF	
CCOc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Oc2ccccc2)CC1	40940276	VPJCXMBCLMVPBU-NRFANRHFSA-N	476.577	3.186	0	1	JGAF	
CC(C)c1noc(N2CCC(Oc3cc(N4CCc5cc(S(C)(=O)=O)ccc54)ncn3)CC2)n1	68245909	ALAMXYQQAKXSLD-UHFFFAOYSA-N	484.582	3.129	0	1	JGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)OCCN)cs1	82074522	FYQZUUPRUZUFLN-LJQANCHMSA-N	469.563	3.026	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C(=O)OC[C@@H]3CCCN3C)C(C)C)cs2)c1	82082613	PIIYVZZDLYAYFP-JXFKEZNVSA-N	461.584	3.219	0	1	JGAF	
CN(CCc1ccccc1)C(=O)[C@H]1CNCC(=O)N1c1ccc(COC(=O)c2ccccc2)cc1	82155301	ZBIWBUGCBPNMES-RUZDIDTESA-N	471.557	3.050	0	1	JGAF	
CN1CCN(C(=O)c2cc(Nc3ncc4cc(-c5cnn(C)c5)n(C5CCCC5)c4n3)cn2C)CC1	84669395	WKKLEERAKHQFTN-UHFFFAOYSA-N	487.612	3.417	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CC1CCOCC1)[C@H](C)CO2	95690781	WMGIIIYIYFXVGX-IECBHUPTSA-N	475.630	3.268	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1ccncc1)[C@H](C)CO2	95691916	PWNDPCFAFIGLCA-GLDPYIMESA-N	496.608	3.467	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)Cc1cccc(F)c1	95726953	XMAWOHHJTAGIBK-SXGZJXTBSA-N	480.378	3.335	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H]1CN(C)C	95832532	VPMPLFBICILMPX-IUKKYPGJSA-N	454.571	3.041	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1	95856657	ATJIIPBEGAKQFE-PNLZDCPESA-N	498.455	3.241	0	1	JGAF	
CCC(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)NCc3ccc(Oc4ccccc4)cc3)CC[C@H]21	95886923	KQYBQJLCTNVZAB-OXCBMLQPSA-N	482.577	3.031	0	1	JGAF	
Cc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)O)O[C@@H]1CO2	95889260	URAYWVCNRSIXCX-LKUPVBHCSA-N	453.495	3.494	0	1	JGAF	
COC(=O)C(C)(C)Cn1c(=O)nc(Nc2ccc(O)c(Cl)c2)n(Cc2ccc(Cl)cc2)c1=O	200513736	SXOZPGVWKPWJJP-UHFFFAOYSA-N	493.347	3.409	0	1	JGAF	
CC(C)C[C@H](N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(=O)O	299844532	DFAPONQEYRMEDO-ROUUACIJSA-N	485.518	3.066	0	1	JGAF	in-vitro
CCOC(=O)[C@H]1[C@H](C(=O)c2cc(OC)c(OC)c(OC)c2)[C@]12C(=O)Nc1ccc(Cl)cc12	473147505	FPUCMKDNVRNXKD-PNCHPQGNSA-N	459.882	3.248	0	1	JGAF	
CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587439972	XSMLJAOYYACACR-GOHWNWGWSA-N	465.502	3.403	0	1	JGAF	
CCn1nc(C)c([C@@]2(CC(=O)C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587755269	HJHVIYLFIFTHHB-FIKIJFGZSA-N	466.351	3.331	0	1	JGAF	
CN(C)C(=O)c1ccc2c(c1)[C@]1(C=C(C(=O)O)N(C)C=C1OCc1cccc(Cl)c1)NCC2	962933364	UPGSFQXZPPXSFQ-VWLOTQADSA-N	467.953	3.355	0	1	JGAF	
COC(=O)C1([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C(=O)c2c[nH]c3ccccc23)CC1	963804796	AJFMRKBUGOOTEC-HSZRJFAPSA-N	462.502	3.447	0	1	JGAF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(F)cnc32)cc1N[C@@H]1CC[C@@H](F)C1	1772635546	DYBZYXWEMQGBKG-DDUZABMNSA-N	462.476	3.096	0	1	JGAF	
CN1C(=O)S/C(=C\c2cc(OCc3cnc(-n4cccn4)nc3)c(O)cc2Br)C1=O	1857572636	WTZROXAZGVUTKW-SOFYXZRVSA-N	488.323	3.376	0	1	JGAF	
C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(C3CCNCC3)c2c1	1857585699	GWPOBLUPHNIVQB-HXUWFJFHSA-N	484.600	3.356	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)COC3)ccc1NC(=O)Cc1cc(C(F)(F)F)on1	1857616391	LJNBSUXRKIUINI-UHFFFAOYSA-N	474.399	3.060	0	1	JGAF	
CC(C)C[C@@H](NC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(=N)[nH]ccc2c1	1911573259	KMBUSFVXIWWGRE-PKTZIBPZSA-N	451.615	3.201	0	1	JGAF	
C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356573449	NHPWQASMMFUHIZ-OZEDUZJOSA-N	452.676	3.496	0	1	JGAF	
CS(=O)(=O)Nc1cccc2c1ccn2CC(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]21	2356764365	CHJMBPKLGLWPBE-LEQUEVMJSA-N	482.650	3.434	0	1	JGAF	
C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Br)cc2)CCN1C(=O)CC1CCCCC1	61903318	UWSLUDRNEYSOMD-IBGZPJMESA-N	457.390	3.215	0	3	JGAF	
CC1(C)C[C@@H](NCCc2ccccc2F)c2cc(C(=O)NCCN3CCOCC3)ccc2O1	770698	VISGMJPUUYSWNK-HSZRJFAPSA-N	455.574	3.322	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1	4080873	VPXOYUDVXNVXEB-RLOMUNTMSA-N	467.566	3.281	0	1	JGAF	
CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)C(F)(F)F)c1=O)C(=O)C(F)(F)F	13738725	HQOLYAHAXMEHSL-INIZCTEOSA-N	491.388	3.288	0	1	JGAF	
COc1cc([C@@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3O[C@@H]2CO)ccc1O	14442053	ZYWKQKQEAVWKHD-NOZRDPDXSA-N	464.426	3.459	0	1	JGAF	biogenic
CS(=O)(=O)c1ccc(-c2nc3c(s2)CCN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)C3)cc1	14949025	QHCYILPLUYIKNG-QGZVFWFLSA-N	491.585	3.337	0	1	JGAF	
O=C1Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)c3cnccn3)C[C@H]12	25208021	CNJQLSZDTKJTER-HXUWFJFHSA-N	481.434	3.081	0	1	JGAF	biogenic
CC(=O)Oc1ccc(-c2cc3cc(OC(C)=O)c(OC(C)=O)cc3oc2=O)cc1OC(C)=O	26281596	BDSVHLVOOYTLCD-UHFFFAOYSA-N	454.387	3.161	0	1	JGAF	
CCOC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1	27092603	HXBBAHFTXYKHGX-FCHUYYIVSA-N	468.550	3.187	0	1	JGAF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(-c4ccc(C[n+]5ccc(N(C)C)cc5)cc4)cc3)C[C@H]12	28016704	VQNIHRBQHQQUAJ-IAIFEWERSA-O	484.576	3.163	0	1	JGAF	
CCC(=O)N(c1ccccc1)C1(COC(=O)OC)CCN(CCN2C(=O)c3ccccc3C2=O)CC1	28091643	NDSYZFNUDZPTNM-UHFFFAOYSA-N	493.560	3.343	0	1	JGAF	
O=C1O[C@@H](CO[n+]2ccco2)CN1c1ccc(N2CCN(c3ccccc3Cl)CC2)c(F)c1	28367029	IMKJMSZOJXUOOR-GOSISDBHSA-N	473.912	3.140	0	1	JGAF	
CCN1CCN(C(=O)c2sc3ncnc(N4CCN(c5ccccc5)CC4)c3c2C)CC1	34138955	FRZUDWGANVCINJ-UHFFFAOYSA-N	450.612	3.104	0	1	JGAF	
COc1ccc2nccc(N3CCC(CCNCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1	45230616	VWUNNFZBNXMCNF-UHFFFAOYSA-N	464.595	3.474	0	1	JGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4ccoc4)C3)nc(NCCCOC(C)C)c2cc1OC	82119093	ROFJKIVPPYQZDX-GOSISDBHSA-N	483.569	3.476	0	1	JGAF	
CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1	82213267	XTQOXWPNLKWLSS-CJOZULMCSA-N	482.625	3.097	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cc(F)cc(Cl)c2)[C@H](N)CC3)c1	88260788	TZUWOGMFUBWXDE-FCHUYYIVSA-N	493.004	3.170	0	1	JGAF	
CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccn2)cc1	95578471	RNNLZMUJWKWKMT-UHFFFAOYSA-N	475.534	3.348	0	1	JGAF	
CC(C)(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1	114108154	QVTLLMLUTLGKQL-UHFFFAOYSA-N	453.499	3.023	0	1	JGAF	
C[C@@H](Nc1ccc(F)cc1)c1cc(C(=O)NCCN(C)C)cc2c(=O)cc(N3CCOCC3)oc12	116738198	CDABTZXKPVOWOE-QGZVFWFLSA-N	482.556	3.233	0	1	JGAF	
CC[C@H](C)C(=O)O[C@H]1C[C@](C)(O)[C@](C)(CCC2=CC(=O)OC2)[C@H]2CCC[C@]3(CO3)[C@]12C(=O)O	140197117	HLXRXKZVYFPPMX-DQFVWIRPSA-N	464.555	3.009	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1	169303202	JSIVHPBZAGHHLQ-UAOWYBJRSA-N	474.527	3.056	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC	299875413	CXEAJKOYPBRHDH-RJRUHLLXSA-N	499.520	3.337	0	1	JGAF	
Cc1ccc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1C	586938371	WZADVNHMTMMZQG-LJQANCHMSA-N	465.579	3.294	0	1	JGAF	
CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc5[nH]c(O)nc5cc4[nH]3)cc2)cc1	586943905	BQMPSPQGAAWVRY-UHFFFAOYSA-N	461.503	3.493	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2nc(Br)c[nH]c-2n1	586956729	UBRGXQKVGKQFAZ-UHFFFAOYSA-N	486.351	3.494	0	1	JGAF	
COc1ccc(Cc2nc3ccc4nc(C)ccc4c3[nH]2)cc1S(=O)(=O)N1CCOCC1	586956815	JVUFZJVRKPHTRA-UHFFFAOYSA-N	452.536	3.040	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCN(C)CC3)nc3c(C)cccn3c1=O)CC2=O	587487928	ZCKZYCZHCVDILA-OAQYLSRUSA-N	462.550	3.119	0	1	JGAF	
C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587657084	TVBQVURDSRBWBG-XIKOKIGWSA-N	459.449	3.256	0	1	JGAF	
N[C@]12C[C@H]1CN(c1ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc1-c1cc[nH]n1)C2	1772609930	QSWKBWJSTOMYGX-RBZFPXEDSA-N	460.872	3.429	0	1	JGAF	
C[C@H](c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)n1nnc2ncc(-c3cnn(C)c3)nc21	1772653620	HFAQDTSJOKGCKI-GFCCVEGCSA-N	472.463	3.458	0	1	JGAF	
CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H](C)O)c(OC)c21	1857578019	WCHZIHMOVGXHLJ-GOSISDBHSA-N	459.546	3.460	0	1	JGAF	
COC(=O)C[C@H]1[C@]2(C)C(=O)CC=C(C)[C@@H]2[C@@H](OC(C)=O)[C@H]2O[C@H]3C[C@@H](C4=CCOC4=O)C(C)=C3[C@]21C	2356461116	WCUCXGGXUMYXNT-LYJMXRRZSA-N	498.572	3.246	0	1	JGAF	
COc1ccc(OC)c(N=c2[nH]c3c(s2)C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@H]3CC(=O)O)c1	2356848652	PHCJPXRQHJMARO-VELQSFPSSA-N	476.595	3.216	0	1	JGAF	
C=C1C=C(C(=O)OCC)Oc2cc3c(c(OCCN4C=CC5=NC=C[C@H]54)c21)C[C@H](C(C)(C)O)O3	2356872273	YQWWMSPXBDVKGB-XMSQKQJNSA-N	464.518	3.159	0	1	JGAF	
COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O	36384309	SVYVQKUOXFRBBD-SUMWQHHRSA-N	473.879	3.368	0	3	JGAF	
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3cc(C(C)=O)cs3)cc1)N1CCC[C@@]21C(=O)OC	36386484	IBBMLUKPRDKAEG-YCFYUYSTSA-N	466.559	3.301	0	3	JGAF	
COC(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)OC)cc3O)cc2)c(O)c1	12403133	FWMUPAKLGGSSQS-UHFFFAOYSA-N	464.430	3.176	0	1	JGAF	
CN(C)CCCNC(=O)/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1	13861830	IDQAZRHOHYFAOQ-BQYQJAHWSA-N	498.385	3.094	0	1	JGAF	
O=C(c1cncnc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2ccc(OC(F)(F)F)cc2)c1=O	25429915	CZVPGPORRKWNTO-ZBFHGGJFSA-N	456.424	3.463	0	1	JGAF	biogenic
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)c4ccc(OC)cc4)CC3)c(F)c21	26470291	AZOBZNGXTDXYSI-UHFFFAOYSA-N	485.487	3.011	0	1	JGAF	
CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)C[C@@H](CC(=O)O)C(=O)N(C1CCCCC1)C2	26568442	HUIGGCYPYURGFA-QHCPKHFHSA-N	469.626	3.457	0	1	JGAF	
CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC1CCCCC1	27093944	YXADZLOTFPFSML-FGZHOGPDSA-N	473.614	3.488	0	1	JGAF	
CC(/C=C/C(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](C)C[C@@H](C)C[C@]1(C)O[C@H]1C)=C\[C@@H](CO)CCO	38347657	AOHWBVWZGFQODA-JVPZFSHGSA-N	450.572	3.103	0	1	JGAF	biogenic,in-vitro
C[C@H](CCC[C@](C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	40164364	XZDHXPDYLPEFQI-BDXICIDDSA-N	452.676	3.498	0	1	JGAF	endogenous,in-man
C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2F)cn1	68250889	KGJGWMONADZJGW-OAHLLOKOSA-N	480.562	3.044	0	1	JGAF	
COc1ccc(CNC(=O)c2c(O)[nH]c3cc(Cc4ccc(F)cc4)cnc3c2=O)cc1OC	73196282	QGBIRDNJFJOSLG-UHFFFAOYSA-N	463.465	3.306	0	1	JGAF	
COc1cc2nc(N(C)Cc3ccccc3)nc(NCCCN3CCOCC3)c2cc1OC	82125138	YVLIUZPYIVWUIH-UHFFFAOYSA-N	451.571	3.418	0	1	JGAF	
CCCCOCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)CP(=O)(OCC)OCC	82199258	FLAJJCZNVKGXLU-PMACEKPBSA-N	478.567	3.362	0	1	JGAF	
O=S(=O)(c1ccc(-n2ccnn2)cc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1	84595486	ROUIKLYEGNFVSJ-UHFFFAOYSA-N	450.486	3.324	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)c1	88261008	LEUBHBGUPVLRLA-RPWUZVMVSA-N	450.608	3.245	0	1	JGAF	
CCOC(=O)C(Cl)=C1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1	95583592	HGLWFRFGQASLLP-INIZCTEOSA-N	463.897	3.099	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@@H](C)CN[C@@H](C)CO3)cc1	95688205	VAGKRVUOVMPLBC-QQMNAOGKSA-N	455.555	3.041	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)C(=O)c1cccnc1	95702727	MZPCZFQZQMNBFI-RHGYRFJNSA-N	492.551	3.275	0	1	JGAF	
CCC(=O)N1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N[C@H](C)c1ccccc1	95880469	BWKMJYKQFNAEFK-CFGNPQOTSA-N	475.589	3.193	0	1	JGAF	
COc1ccc(NC(=O)N[C@H]2CC[C@H](CCn3cc(-c4ccccc4F)nn3)O[C@@H]2CO)cc1	95906793	RHKONGSZIWJHSQ-RZFNWQHOSA-N	469.517	3.213	0	1	JGAF	
C[C@H]1CN(c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)ccc2F)C[C@@H](N)[C@@H]1O	96177667	WRNMRPCIMYUPQX-CMIBUVNPSA-N	456.468	3.131	0	1	JGAF	
O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)C1=C(O)C[C@@H](Cc2ccccc2)NC1=O	100076067	XIPKSGUFWOYEAH-LJQANCHMSA-N	462.527	3.401	0	1	JGAF	
NC(=O)c1c[nH]c(-c2n[nH]cc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C(F)(F)F)C2)c1	115172553	ZEMQWHCIWQWWTG-HNNXBMFYSA-N	487.408	3.171	0	1	JGAF	
Cc1cccnc1-c1cc(N2CCC(C(=O)NC[C@@H]3CN(CC4CC4)C(=O)CO3)CC2)ncc1Cl	146842551	LGMVLETUCZMVHX-HXUWFJFHSA-N	498.027	3.075	0	1	JGAF	
C[C@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc4cccnc4c3)c2)c2cncnc21	169707765	LLKKVEMDXINQBI-MRXNPFEDSA-N	466.501	3.340	0	1	JGAF	
C/N=C(\NC#N)N1CCO[C@H](COc2cc3ncnc(Nc4ccc(Cl)c(C)c4)c3cc2OC)C1	218451708	ZVTLPVGUCZTBMB-KRWDZBQOSA-N	495.971	3.480	0	1	JGAF	
COc1cccc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c1F	221411020	NFLPKRRWALYAGV-XNJGSVPQSA-N	463.510	3.461	0	1	JGAF	
COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3ccccc3C(=O)O)n1)CCN2	221664845	IRTCFISZSWWUJC-UHFFFAOYSA-N	462.510	3.475	0	1	JGAF	
CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(CC)c4ccc(C(F)(F)F)cc34)C2)CC1	253804891	HLMHWYIWIILJEU-RHNCMZPLSA-N	495.546	3.409	0	1	JGAF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)C1	255213543	GRAQKRWSADHTNS-NSUURNEBSA-N	474.638	3.271	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OC	299874482	BLRJUQZWGSYZHP-QUKDMSEQSA-N	496.648	3.380	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@H]2O)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	299880493	MJLFVRLDLQKBST-HUYLIWGRSA-N	483.005	3.177	0	1	JGAF	
CCN(CC)[N+](=O)NOCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](C(C)C)CC1	377845192	IDDACDYZXWDJLE-YPAWHYETSA-O	463.599	3.149	0	1	JGAF	
CC(C)Oc1ccc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586934366	GSBVQEHDZMPLMH-NRFANRHFSA-N	495.605	3.464	0	1	JGAF	
Cc1c(I)cnn1[C@@H](C)c1nc2ccc(CN3CCOCC3)cc2[nH]1	587181794	DAEFZQVGEHHFLC-ZDUSSCGKSA-N	451.312	3.114	0	1	JGAF	
CCOC(=O)[C@H]1CC(=O)[C@H](C(=O)OCC)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587345535	FRXUBSNOBCTOIM-JRFGKRKPSA-N	484.476	3.351	0	1	JGAF	
O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c12	587970256	DPFOTEMFVDFAFD-ZSOGYDGISA-N	451.332	3.472	0	1	JGAF	
Cn1cc(S(=O)(=O)NC2C[C@@H]3CC[C@H](C2)N3CCOc2cccc(-c3ccccc3)c2)cn1	653696838	IBSXCRRTWCNNBT-NOTZXAQLSA-N	466.607	3.440	0	1	JGAF	
CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4cccc(OC(F)(F)F)c4)C3)n2)c1	1772571580	XFFJPILTDSNBEQ-UHFFFAOYSA-N	474.443	3.389	0	1	JGAF	
COc1cc(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)C2CCC2)C4)cc(OC)c1	1857591545	YGRCSQQYYZGXNB-UHFFFAOYSA-N	453.564	3.403	0	1	JGAF	
OC[C@@H]1[C@H](O)C[C@H](NCc2ccc(Cl)cc2)[C@@H]1Cc1ccnc(COc2ccccc2)n1	2356294095	OBALOADZUUPQJX-NAVOZUGXSA-N	453.970	3.399	0	1	JGAF	
C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)O[C@]12CC[C@@H](C(=O)O)CN2	2356457183	GPTPCRUWEMJUEE-PQVJGLBQSA-N	459.627	3.322	0	1	JGAF	
CC(C=CC=CC=CC=C(C)C(=O)N[C@H](CC(N)=O)C(=O)O)=C[C@@H]1N=C(C=Cc2ccc[nH]2)O[C@@H]1C	2356691122	YCNMXONAOSPSEX-AKIFATBCSA-N	492.576	3.220	0	1	JGAF	
COCCNC(=S)N(C)[C@H]1C[C@H]2c3cc(Oc4ccccc4C)ccc3CCN2C(=O)[C@H]1[C@H](C)O	61923997	WIUANOGHZDVXRG-KLDBBTDTSA-N	497.661	3.435	0	3	JGAF	
CC[C@H](c1nnnn1CCOC)N(Cc1cc2c(C)cc(C)cc2nc1O)C[C@H]1CCCO1	253916660	ZXHQXEOCQHRWJK-DENIHFKCSA-N	454.575	3.322	0	3	JGAF	
COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N1CCOCC1	4045534	FXCQDEBATJFMPV-IFMALSPDSA-N	488.382	3.474	0	1	JGAF	
CC(C)[C@@H](C(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C	5846810	BQVNTZFDEBONBA-HBMCJLEFSA-N	491.629	3.173	0	1	JGAF	
CCOC(=O)[C@H]1[C@H](c2cccc(OC(F)(F)C(F)F)c2)[C@@H](C(=O)OCC)C(=O)C[C@@]1(C)O	8014940	DSQYEZBBAZDPKZ-UIVXKWKOSA-N	464.408	3.089	0	1	JGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	13827878	PHFBMXIUJZFCBY-UHQRYESRSA-N	455.507	3.108	0	1	JGAF	
CCCOCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1	13836457	FIQXCPHRXZECRQ-OOGOAWJDSA-N	482.664	3.332	0	1	JGAF	
O=C(CCN1CCCC1)NC1=CC2=Nc3cc(NC(=O)CCN4CCCC4)ccc3C(=O)[C@@H]2C=C1	28396709	ZWFLGDNZOVHQJI-OAQYLSRUSA-N	475.593	3.052	0	1	JGAF	
CS(=O)(=O)c1cc(F)cc(-c2cc(N3C[C@@H](N)[C@@H](c4cc(F)c(F)cc4F)C3)ncn2)c1	28899872	UBXGPYOGZWQEDB-DNVCBOLYSA-N	466.460	3.035	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2C(=O)N2CCc4ccc(Cl)cc4[C@H]32)cc(OC)c1OC	34799840	ADAYFRUPXFEKLX-NNMXDRDESA-N	498.963	3.438	0	1	JGAF	
Cc1cc(C(=O)N2CCC[C@@H](O)c3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C	40406499	DGZMHKYASBSTTP-BJKOFHAPSA-N	478.593	3.231	0	1	JGAF	
COc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC)c3)oc2c1	40875381	LODXNGWSMYYFFA-UHFFFAOYSA-N	456.403	3.253	0	1	JGAF	biogenic
NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@@H](Nc4ccc(C(F)(F)F)cn4)C1)[C@H](C3)C2	64528521	MREFPLHQTKDQLT-YETLCSAPSA-N	452.477	3.403	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccc(Cl)cc2)[C@@H](N)CC3)c1	68245446	LDNOZCUSVDKDHB-VXKWHMMOSA-N	475.014	3.031	0	1	JGAF	
C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(cc3cc(Cl)sc32)C1)C(=O)O	71318400	UWKSANSSQRUVAR-XSXHMXBXSA-N	465.984	3.263	0	1	JGAF	
NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1	82085049	LXAYADOMNJARHZ-INIZCTEOSA-N	456.524	3.084	0	1	JGAF	
Cc1cccc2cc(Cn3nc(/C=C4/CCNC4=O)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12	88346002	AWMKMMUIWQVKMO-ATVHPVEESA-N	495.518	3.112	0	1	JGAF	
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1	95562673	MGHQYBRCQLTBRN-PWRODBHTSA-N	493.092	3.313	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95692347	MJQDMCPXEXXQJL-WOGXIUBCSA-N	485.556	3.431	0	1	JGAF	
COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)CC2CC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1	95702173	YGSBMQMRHFHTDU-CEYNDMKZSA-N	488.650	3.473	0	1	JGAF	
CCC(=O)N1CC2(CN(C(=O)Nc3ccccc3F)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO	95865161	MWPQQFMNRLHCDG-FQEVSTJZSA-N	466.513	3.387	0	1	JGAF	
O=C(O)C(=O)Nc1ccc(C[C@H](c2nc3ccccc3[nH]2)S(=O)(=O)Nc2ccc(F)cc2)cc1	96258583	CCIFJLHFDAMBTM-HXUWFJFHSA-N	482.493	3.451	0	1	JGAF	
CCc1ccc(S(=O)(=O)N2[C@@H]3CCC[C@@H]2[C@H]2c4c(cc(OC)cc4OC)CCN2C3=O)cc1	100406134	UIEYFILNLTYGIJ-LGVFNWMJSA-N	470.591	3.318	0	1	JGAF	
CN(CCC/N=c1/c2ccccc2nc2n1CCC2)CCC/N=c1\c2ccccc2nc2n1CCC2	101394492	WFFNREUHEBAURM-OAZKENCHSA-N	481.648	3.492	0	1	JGAF	
CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)c2c(nn(-c3ccccc3)c2O)C[C@@]1(O)OCC	102958877	QBHKFWZGMORRNO-JLRUASKGSA-N	452.507	3.179	0	1	JGAF	
CCOC(=O)[C@H]1[C@@H]2CON=C2c2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3	103211067	RFMNDVTURYUMOE-RVHYNSKXSA-N	455.463	3.116	0	1	JGAF	
CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2[C@@H](O)C2CC2)n2c1COCC2)c1ccccc1	146101295	VAAIAQRIKWGWTK-LGVFNWMJSA-N	451.567	3.275	0	1	JGAF	
O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@@H]1CCS(=O)(=O)C1	169697230	NXQJYLDOIPIWNN-NRSPTQNISA-N	476.639	3.095	0	1	JGAF	
N#Cc1c(N)ncnc1N[C@@H](CCOc1ccccc1)c1nn2cccc2c(=O)n1-c1ccccc1	209045640	XTYIFCPPYJBJJL-NRFANRHFSA-N	478.516	3.351	0	1	JGAF	
CC1(C)[C@H]2CC[C@]1(C)C[C@H]2NC(=O)[C@H](CC1CCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O	473111283	AFDQLRFIAXCERE-IFMYCSEXSA-N	464.651	3.148	0	1	JGAF	
CCS(=O)(=O)c1ccc2nc([C@H](CCSC)NS(=O)(=O)c3ccccc3)[nH]c2c1	586936379	MDOPIWDGVLTMIJ-KRWDZBQOSA-N	453.611	3.129	0	1	JGAF	
O=S(=O)(NCc1nc2cccc(OCc3ccccc3)c2[nH]1)c1ccc2c(c1)OCCO2	586941727	NNHXQIDHLUHVKB-UHFFFAOYSA-N	451.504	3.392	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)CCCN3CCOCC3)c(=O)c3ccccc23)c(O)c1	587667681	PTFAAJDCSBCRKI-UHFFFAOYSA-N	464.566	3.368	0	1	JGAF	
COc1ncc(-c2cc(NC(C)=O)c3ncc(-c4cccc(C(=O)N(C)C)c4)n3c2)c(OC)n1	653767458	BCXWLGCCTAPSRF-UHFFFAOYSA-N	460.494	3.136	0	1	JGAF	
CC1=C[C@]2(N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)/C(=C/NNc2ccc(C)cc2)C(=O)O1	963216871	AQAQWQMUKXBIQY-YYDHEVOQSA-N	456.502	3.299	0	1	JGAF	
CC(=CCC[C@H](O)CCCC1=CC(=O)N(CC(=O)O)C1)CCC[C@@H](C)C[C@@]1(O)C=C(C)C(=O)O1	2356794222	LBJKMRXSDVCSGR-GSPPDTAYSA-N	477.598	3.486	0	1	JGAF	
COc1ccc2c(c1)[C@@H](OCCC1=CCNC(N)=C1)[C@@H]([C@@H]1COc3ccc(OC)cc3[C@@H]1O)CO2	2356862143	UXFQWAOMKGIQDY-HXABMTEBSA-N	480.561	3.232	0	1	JGAF	
CCC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N3CCc4ccccc43)ccc21	4110590	KOANRCWRVOWUGX-NRFANRHFSA-N	469.607	3.268	0	3	JGAF	
COc1ccccc1CNC(=O)c1ccccc1C(=O)NC(C)(C)C(=O)NCc1ccccc1OC	9490655	ZYVLHZGQRQAMCK-UHFFFAOYSA-N	489.572	3.459	0	3	JGAF	
COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)CN(C[C@@H]3CCCO3)C(=O)[C@@]2(C)[C@H]1c1ccccc1	36389056	LMUZKFCZVHJYTN-PMJJJCOKSA-N	462.546	3.151	0	3	JGAF	
C[C@]1(C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)CCN1C(=O)COc1ccc(Cl)cc1	61903563	ROQLHFWLACKFMH-LJQANCHMSA-N	490.887	3.234	0	3	JGAF	
O=C(NCc1ccccc1)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1ccc(OC(F)(F)F)cc1	198623064	WKLYWVPGDWVGDY-NHCUHLMSSA-N	489.494	3.497	0	3	JGAF	
Cc1ccc(CNC(=O)CCc2c(C)nc3nc(CNC(=O)c4cccc(F)c4)nn3c2C)cc1	9407392	WXEJIBGXXQXCMQ-UHFFFAOYSA-N	474.540	3.368	0	1	JGAF	
COc1ccc(C2=NO[C@@H](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)cc1	13489892	UFVFDGKDJRNFJR-OAQYLSRUSA-N	451.504	3.141	0	1	JGAF	
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1cccc(Cl)c1)O2	14966395	GSVXELNDGOHLPO-VWLOTQADSA-N	494.983	3.301	0	1	JGAF	
CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)C[P@](=O)(O)Cc1ccccc1	28760549	OPNPQMRGHWYOAM-IFMALSPDSA-N	460.511	3.298	0	1	JGAF	
Cc1cc(Br)c2ncn([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c(=O)c2c1	29555914	GRKLLWQUTGQTQW-LRTDBIEQSA-N	490.308	3.486	0	1	JGAF	
CN([C@@H]1CCc2c(CC(=O)O)c3cc(F)cc(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1	66104023	BPDFPUCEDRYHJW-CQSZACIVSA-N	452.454	3.321	0	1	JGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)N(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	71317474	ZDMPFKAEHATVLT-QWIYEXKTSA-N	485.489	3.115	0	1	JGAF	
COCCCc1cc(C)c(C)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1	72173597	LPGZXVGWFKRUJB-FTJBHMTQSA-N	465.638	3.465	0	1	JGAF	
CCc1[nH]c2nc(Sc3ccc4cc5c([n+]([O-])c4c3)CCNC5)nc(N3CC[C@H](N)C3)c2c1Cl	95592001	FUZVHVTUWOLURD-HNNXBMFYSA-N	496.040	3.295	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2ccncc2)C[C@H]1C	95679452	PFULQBXIWBNOGO-HHJKRLRDSA-N	480.609	3.436	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccncc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95687070	XFKLJGWRKGIZHI-IECBHUPTSA-N	468.598	3.436	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)c2ccccc2)C[C@@H]1C	95688356	GLPQOGXKNQYMAV-XFAGBWLFSA-N	467.566	3.291	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)Cc1ccncc1	95703059	CSSNCBUDKFUBFT-DFIYOIEZSA-N	496.633	3.044	0	1	JGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC1CC1)O2	95871989	ICLRRCQRUOJMSV-NXMSCROESA-N	453.583	3.319	0	1	JGAF	
COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2C[C@@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O	100234295	LBCMMCVJWBRFPN-DKZMSUMVSA-N	484.545	3.335	0	1	JGAF	in-vitro
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](C(=O)O)C(C)C	105509023	BQVNTZFDEBONBA-QHAWAJNXSA-N	491.629	3.173	0	1	JGAF	
C[Si](C)(C)CCOC(=O)[C@H]1[C@@H]2CC(=O)[C@H](c3cc(O)ccc32)[C@@H]1NC(=O)NCc1cccnc1	195289179	SWQYQYHXHSBQDH-SWUCNREESA-N	481.625	3.306	0	1	JGAF	
NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@H](Oc4ccc(C(F)(F)F)cn4)C1)[C@@H](C3)C2	200190361	ULKPWSTVTCXVOV-SCLRWZCFSA-N	453.461	3.370	0	1	JGAF	
CC1(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]543)[C@@]2(C)C(=O)C[C@H]1O	299873150	YDVKLIWOUGSPJK-AQTVBVFNSA-N	458.551	3.185	0	1	JGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1[C@@H](C)CC	299884254	SSTGUABSHIHMJV-WDJPJFJCSA-N	486.657	3.057	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@@H](O)c2ccccc2)N(C(=O)c2cccnc2SC)C1	299884366	SXGMXYUEJWDMES-RGMHLJPOSA-N	471.623	3.442	0	1	JGAF	
O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2nc[nH]c3ncnc2-3)c1F)N1CCCC1	653844295	KBAJWXYBQYEMSD-UHFFFAOYSA-N	472.481	3.141	0	1	JGAF	
CN(C)CCCNC(=O)c1cc([C@@]2(c3ccccc3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c[nH]1	963020981	ITIUKYONUUPHQP-HMILPKGGSA-N	471.605	3.041	0	1	JGAF	
CN1C(=O)C[C@H]2CN[C@@H](c3c4ccnc-4[nH]c(I)c3F)c3cccc1c32	963037690	VWJHUUSYOKTYQR-HUTHGQBESA-N	462.266	3.401	0	1	JGAF	
C[C@H]1CN(c2nc(N3CCOCC3)c3sc([C@@H](O)Cc4ccccc4)cc3n2)C[C@@H](C)O1	1772576863	XAYXXVZBHMBMOW-QKLQHJQFSA-N	454.596	3.418	0	1	JGAF	
CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCO[C@H](C(F)(F)F)C3)c2cn1)c1ccccc1	1772622853	CBQIRHJUXPEJPG-WMZOPIPTSA-N	478.475	3.359	0	1	JGAF	
Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(F)c2)c(F)c1	1772626019	LZLDDRMCZNBSBN-OAQYLSRUSA-N	454.477	3.361	0	1	JGAF	
CS(=O)(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC3CCC3)nc2C1	1772632530	RJZHGBONFGIONP-UHFFFAOYSA-N	493.580	3.085	0	1	JGAF	
CC(=O)O[C@H](C[C@H](O)C(C)=CCOc1ccc(CCNC(=O)c2ccccc2)cc1)C(C)(C)O	2356338239	QLDSJOZIZGDKNT-LOSJGSFVSA-N	469.578	3.438	0	1	JGAF	
COc1cc(O)c(C(=O)OC[C@@H]2[C@H](O)[C@@H]3CC(C)(C)C[C@@H]3[C@]3(C)C[C@@H](O)[C@]23O)c(C)c1Cl	2356629789	QDXBMSKCOMLNLC-SPYIKOOISA-N	468.974	3.065	0	1	JGAF	
C[C@]1(C(=O)NS(=O)(=O)c2cccs2)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1	61925991	XISOVRXARUWXBF-HSZRJFAPSA-N	454.573	3.454	0	3	JGAF	
COc1ccccc1NC(=O)c1sc2ncn(CC(=O)N3CCCC[C@@H]3C)c(=O)c2c1C	2922449	NFRSQSKIHJRTPY-AWEZNQCLSA-N	454.552	3.428	0	1	JGAF	
Cc1ccc([C@H](CC(=O)O)NC(=O)CN(C)C(=O)c2ccc(NC(=O)NCc3ccccc3)o2)cc1	13441600	PLLHNNOGRSNBJB-FQEVSTJZSA-N	492.532	3.314	0	1	JGAF	
CCCCc1nn([C@H](C)C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	13832684	MHHPOVHKEOVCLM-MRXNPFEDSA-N	461.526	3.017	0	1	JGAF	
O=C(Cc1cccs1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)Cc2ccccc2)c1=O	25230980	XLRNEQXPJUVCKD-MOPGFXCFSA-N	483.615	3.040	0	1	JGAF	biogenic
CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C	36066160	SZMCUJANOZVTMD-RMXXQMJXSA-N	495.620	3.135	0	1	JGAF	
O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCO[C@@H](CC[C@@H](O)CO)[C@@H]1COc1c(F)ccc(F)c12	43154112	LDWBVXMSCDFMEW-UQJUHCJGSA-N	488.936	3.218	0	1	JGAF	
COc1ccc(C(=O)Nc2nc3c(s2)C[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]3CC(=O)O)cc1	44681408	GLUABKAHTRKPDU-RTDUUKPLSA-N	474.579	3.294	0	1	JGAF	biogenic
COc1ccccc1CCNc1nc(NCCCN2CCN(C)CC2)nc2cc(OC)c(OC)cc12	82128329	RRKGVAHPWCMBRI-UHFFFAOYSA-N	494.640	3.360	0	1	JGAF	
CCOC(=O)CN1CCN(c2nc(NCc3ccc(C)cc3)c3cc(OC)c(OC)cc3n2)CC1	82130010	JKJWUONFLMLGNB-UHFFFAOYSA-N	479.581	3.253	0	1	JGAF	
CCOc1ccc([C@@H](CC)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1	84615659	PQCXBWVDXCTDMT-JOCHJYFZSA-N	480.613	3.471	0	1	JGAF	
CCCNC(=O)N1CCC2(CC1)CN(C(=O)c1cccnc1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	95793877	FUHMQWWOKARQQT-JOCHJYFZSA-N	491.592	3.214	0	1	JGAF	
CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H]1C	95794815	YIYNHBKARVHKQG-IEGUWTFLSA-N	488.629	3.493	0	1	JGAF	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)[C@@H]1c1cnc(SC)n1Nc1ccccc1	103220134	HJLWVXORMSWNAR-OAQYLSRUSA-N	486.594	3.468	0	1	JGAF	
C[C@]1(c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)N=C(N)COCC1(F)F	113660954	QGBORQFFMQILEL-QGZVFWFLSA-N	457.250	3.473	0	1	JGAF	
CCCSc1nc(N2CCO[C@H](C(=O)O)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3	117663602	UTTJDSDFBCWGMB-XNQJLTTFSA-N	459.612	3.428	0	1	JGAF	
CCS(=O)(=O)Nc1cccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1	142398473	SLTDJDZQCGMAHG-MDWZMJQESA-N	471.560	3.328	0	1	JGAF	
O=C(c1ccc(C(F)(F)F)cc1-n1nccn1)N1CCOC[C@H]1Cc1cccc(-c2ncon2)c1	205664788	CXGGFUAERWUYLI-GOSISDBHSA-N	484.438	3.420	0	1	JGAF	
Cc1cc2nc(NC(=O)N3CCN(c4ncc([C@H](O)[C@H](C)O)cc4F)CC3)sc2cc1C	206128367	AIJMYQIXMWNBRD-IFXJQAMLSA-N	459.547	3.216	0	1	JGAF	
NC(=O)c1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@H](CCO)CNC3=O)cc1	207203761	ZBDQLRFROCVCJP-MRXNPFEDSA-N	459.424	3.487	0	1	JGAF	
NC(=O)c1nc(N2CCC[C@@H](NC(=O)N3Cc4ccccc4C3)C2)sc1Nc1ccccn1	209438911	CWFHSFSRGOVFFD-QGZVFWFLSA-N	463.567	3.075	0	1	JGAF	
CCOC(=O)/C=C1\[C@@H]2[C@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@H]1CC[C@H]2O1	253854807	STJKPKXVKRLZAP-BZAFELQFSA-N	471.517	3.117	0	1	JGAF	
CC[C@H]1C2=C3[C@H](CC[C@H]4[C@H](OC)OC[C@](C)([C@@H]34)N(C(=O)OC(C)(C)C)C2)[C@H](CO)[C@@H]1CO	253966604	CUOPYDNUVVZISO-KSIZDZCMSA-N	451.604	3.194	0	1	JGAF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)c(O)c(OC)c1	299874210	AZJUYVQOURLJLL-MYZPCUFBSA-N	459.495	3.426	0	1	JGAF	
COCCN1C(=O)CC[C@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)[C@H]1c1ccccc1Cl	587063269	SDJATOILGWXZCQ-HRAATJIYSA-N	451.918	3.286	0	1	JGAF	
COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)N1CCOCC1	587769646	YTSLHIJGUQTCKV-PSLXWICFSA-N	493.373	3.458	0	1	JGAF	
Cc1ncc(COP(=O)(O)O)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1O	587847591	GQOUOFDCNVSNLN-PWJLMRLQSA-N	461.224	3.230	0	1	JGAF	
CS(=O)(=O)[C@@H](c1nc2ccccc2[nH]1)[C@@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962923575	FNLFERAZDNSOOW-YTFSRNRJSA-N	493.541	3.487	0	1	JGAF	
COc1ccc2c(c1OC)[C@@]1(C(=O)N(C(C)=O)c3ccccc31)N(C(=O)c1ccccc1N)CC2	963137388	DWLMXVGMCGUNSR-MHZLTWQESA-N	471.513	3.121	0	1	JGAF	
COc1ccc(N(CCN2CCN(C)CC2)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC	1857580379	AFRUZQYHSVBCFP-UHFFFAOYSA-N	496.608	3.186	0	1	JGAF	
COC[C@@H]1OC[C@]2(C)[C@H](CC[C@]3(C)[C@H](CC(=O)NCc4ccccc4OC)[C@H](O)CC[C@H]32)O1	2356315316	NDYNZJFZILADOQ-DBZKDCAASA-N	461.599	3.283	0	1	JGAF	
CCCC[C@H](O)[C@H](O)C=CC=C(CCCC[C@@H]1N[C@H](C)CCC[C@H]1CC(=O)O)C[C@@H](O)CO	2356352478	UXJFWCPQNHCSNL-MSIQWTOJSA-N	469.663	3.306	0	1	JGAF	
CC(=O)OC[C@@]12[C@H](O)[C@H](OC(C)=O)C[C@@H](C)[C@]13C[C@H](C[C@H]2OC(=O)c1ccccc1)C(C)(C)O3	2356581332	SJCCUQCEQOTXML-ODNGPXKNSA-N	474.550	3.052	0	1	JGAF	
CCOC(=O)C1=CC(=CCn2ccnc2)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)CCCCO)O3)O1	2356773522	BHCYNXPINZKHLY-BKMJKUGQSA-N	484.549	3.032	0	1	JGAF	
COc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccncc1	8676966	IJQLDXQVHQYPPI-XMMPIXPASA-N	476.533	3.246	0	3	JGAF	
O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)C(c1ccccc1)c1ccccc1	198622111	HZWPXPDDPUFIKA-UHFFFAOYSA-N	468.601	3.363	0	3	JGAF	
O=C(NCCN1CCOCC1)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F	4049081	KRGIIDZSDPFJOD-FPOVZHCZSA-N	476.346	3.128	0	1	JGAF	
O=C(CNCCc1ccccc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	13518540	UIVPNSLULJQHMB-HHHXNRCGSA-N	468.601	3.386	0	1	JGAF	
NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(Br)c1	13561073	BEZUAJZUDKZKRH-UHFFFAOYSA-N	460.178	3.436	0	1	JGAF	
CC(C)c1ncc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C	13740158	AAQMXARWZZCRRO-SFHVURJKSA-N	496.486	3.388	0	1	JGAF	
COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)c4cccnc4)C[C@@H]2C(=O)N3)c(OC)c1	25193092	QGSYCRLBVYTJBU-WZONZLPQSA-N	486.528	3.121	0	1	JGAF	biogenic
COc1cc2c(cc1OC)CN(C(=O)CN1CCC[C@@H](COc3ccc4c(c3)OCO4)C1)CC2	26825352	NHHCBWWHZWJCEY-GOSISDBHSA-N	468.550	3.108	0	1	JGAF	
COc1ccc2ccccc2c1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1	28564326	CLKHJNVUYRXMGC-UHFFFAOYSA-N	489.645	3.430	0	1	JGAF	
Cc1cc(COc2ccc(C(=O)N[C@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1	28898213	SXQXJOREJVFQQR-BKMJKUGQSA-N	458.518	3.373	0	1	JGAF	
CS(=O)(=O)c1ccc(/C=C(/C(=O)OCCO[N+](=O)[O-])c2ccc(Br)cc2)cc1	29059675	PJTHMBZWJABPOK-SFQUDFHCSA-N	470.297	3.145	0	1	JGAF	
O=C(CN1CC[C@H](NC(=O)c2ccccc2)C1)N[C@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1	29397149	MPEMKOPWGHCHBU-OIKPOIBNSA-N	486.591	3.482	0	1	JGAF	
Nc1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CC(c1ccccc1)c1ccccc1	40404662	CGZUQSDENZNRGW-UHFFFAOYSA-N	461.418	3.304	0	1	JGAF	
CS(=O)(=O)Nc1ccc(OCC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1	45339637	FQRJEVZKXXYICG-UHFFFAOYSA-N	458.367	3.093	0	1	JGAF	
Cc1c2c(n3c1CCCN1CCOC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O	71331829	WCKJSDUJHUSOFY-SFHVURJKSA-N	450.583	3.099	0	1	JGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)N3CCNCC3)co2)cc1	82073019	LGNVMBFCQLKWAH-JOCHJYFZSA-N	454.571	3.337	0	1	JGAF	
COc1ccccc1-c1nc2c(NC[C@@H](O)CNC(=O)C3CCC3)c(Br)cnc2[nH]1	84617474	QKAVQJBBCRMGMX-CYBMUJFWSA-N	474.359	3.085	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)c2ccccc2)C[C@H]1C	95661643	YAGNFVDOBCIATK-QZTZHPFYSA-N	467.566	3.291	0	1	JGAF	
CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]1C	95687485	JUUMRWFYEIYVNC-JXQFQVJHSA-N	475.630	3.268	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)N(C)C[C@H](C)[C@H](OC)CN(C)C3=O)cc1	95688400	WNEVNPYHFIROBB-LLJLJFOGSA-N	469.582	3.383	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccn2)Oc2ncc(-c3ccccc3)cc2C1=O	95709117	DMVKAYHWAUNMSU-IMWIBFENSA-N	474.561	3.136	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C)O3)cc1	95855649	RFICUQLTBWEIAN-HKARXFIJSA-N	470.570	3.121	0	1	JGAF	
CCCC(=O)N1CC2(C1)CN(S(=O)(=O)c1ccc(C)cc1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	95867698	FYGQAXXLYGAJET-JOCHJYFZSA-N	497.617	3.103	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Cc2ccccn2)[C@H](CO)N3C)cc1	95877565	GVCKYAYXMFIFSC-WSHBGFIESA-N	484.600	3.393	0	1	JGAF	
O=C(NC1CCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]2N1CCc1ccccc1	95879635	UESQLWWFPIXJED-QKBZBAIHSA-N	498.627	3.175	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@H]21	95888845	PDWGCIAAABWUDQ-KIFXHHALSA-N	477.561	3.236	0	1	JGAF	
COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](O)[C@@]34O[C@](OC)(CC[C@@]3(C)[C@H]1C2)OC4(C)C	100772611	ZVFMDVFPBVFGPG-CNXVRQTJSA-N	474.550	3.413	0	1	JGAF	endogenous,in-man
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H]3CC[C@@H](N4CCCC4=O)CC3)cc2)cc1	100889464	LYRRCUUSLOFAKG-YOSAUDMPSA-N	486.590	3.275	0	1	JGAF	
C[C@@H]1C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@@H](N)[C@H]1O	169697098	CGBJYLPDYMUGJF-FICUWCCVSA-N	453.493	3.458	0	1	JGAF	
Cc1ccc([C@@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2(C)CCOCC2)o1	205437841	ZMIYRIGYJBURQV-HSZRJFAPSA-N	467.522	3.305	0	1	JGAF	
Cc1nc2cc([C@@H]3CCCCN3C(=O)c3ccccc3NS(=O)(=O)C3CC3)nn2c(O)c1C	299871793	ZHHJWZUZISNHQF-FQEVSTJZSA-N	469.567	3.323	0	1	JGAF	
CCn1cc([C@]2(CC(=O)C(=O)OC)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cn1	587341024	IOMPPHGDAZZQEG-QPPBQGQZSA-N	452.438	3.134	0	1	JGAF	
COC(=O)[C@]1(O)Cc2cc(Cl)ccc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587552076	NDZRVJYWNIPARC-WUMKDDEVSA-N	452.846	3.363	0	1	JGAF	
O=C(O)C1=NN(c2ccc(F)cc2)C(=O)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587568509	DRFJMVXZXXJPIX-NTKDMRAZSA-N	462.389	3.109	0	1	JGAF	
NS(=O)(=O)c1cc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)ccc1Cl	587660818	HCMMJZDOQZGDBI-UHFFFAOYSA-N	457.870	3.192	0	1	JGAF	
CCS(=O)(=O)C[C@]1(C)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C	963927711	CLDRODMKZLUALQ-OAQYLSRUSA-N	463.991	3.479	0	1	JGAF	
Oc1nc(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc(-c2cc(F)ccc2F)cs1	1772657681	AOJPYWCFLUZEKY-CQSZACIVSA-N	474.537	3.251	0	1	JGAF	
COc1ncc(-c2ccc3ncc(C(=O)O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	1857753396	UMFMIFURNGHFJR-UHFFFAOYSA-N	460.418	3.182	0	1	JGAF	
C[C@@H](C[C@@H](C)[C@@H](O)[C@H](C)C=CC=CC=C[C@H](O)CC(=O)O)[C@H](O)CC(=O)c1ccc(N)cc1	2356327510	BZNPBFDQMIZFAM-JQAKJMNKSA-N	459.583	3.366	0	1	JGAF	
Cc1cccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c12	33344967	NMTYHNHCJCJIAQ-ZJSXRUAMSA-N	456.550	3.150	0	3	JGAF	
COC(=O)C1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(-c3ccc(C(C)(C)C)cc3)nn2)CC1	8299723	LQSDWDCZZHWUNQ-QTJGBDASSA-N	493.652	3.365	0	1	JGAF	biogenic
COc1c(-c2cnc[nH]2)ccc(NS(=O)(=O)c2ccc(F)cc2Br)c1C(=O)O	14965075	XRCWLPZDFKGZCV-UHFFFAOYSA-N	470.276	3.486	0	1	JGAF	
COc1cc([C@@H]2c3[nH]c4ccccc4c3[C@@H](NCCN(C)C)[C@H]3COC(=O)N32)cc(OC)c1O	22934319	JUIBCIDCSWNWNH-FRGLQRNOSA-N	466.538	3.007	0	1	JGAF	
Cn1c(=O)n(CCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(=O)c2c1c1ccccc1n2C	28604173	ZOJCSVHWXFCTBG-UHFFFAOYSA-N	486.403	3.321	0	1	JGAF	
CC[C@@H]1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3ccccc3Cl)c(=O)[nH]c2c1	28640148	JDFOMLUWOMEVIP-LJQANCHMSA-N	468.985	3.386	0	1	JGAF	
COC(=O)[C@@H](CCCCNC(=O)Nc1cc(F)ccc1F)NS(=O)(=O)c1ccc(C)cc1	29060301	HDYWRMQGECUZRJ-GOSISDBHSA-N	469.510	3.085	0	1	JGAF	
CCOc1ncnc2c1ncn2[C@H]1O[C@H](COC(=O)c2ccccc2)[C@](C)(OC(C)=O)[C@@]1(C)F	58580993	WTWCOVSIVCKLDK-FGSBKAERSA-N	472.473	3.029	0	1	JGAF	
Cc1cccc(Cn2cc(CN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)c1	64251940	FFXQUFWIYYDACY-RUZDIDTESA-N	479.535	3.057	0	1	JGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NC[C@@H](C)O	82220401	MLZVGCDLFAYOST-JGWICDSOSA-N	458.599	3.162	0	1	JGAF	
O=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@H]1CO	95603689	JLBHWNUEZALAQX-SJBKTWHCSA-N	457.481	3.344	0	1	JGAF	
O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@@H](CCn2cc(-c3ccccc3F)nn2)O[C@@H]1CO	95604631	JZSQBZHKQZNUBA-RBDMOPTHSA-N	457.481	3.344	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccccn1)CC31CN(C(=O)C2CCCC2)C1	95665859	XMKLOCVWLZCYTO-QFIPXVFZSA-N	474.561	3.031	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@H](C)NC[C@@H]1C	95688071	VUUSHTJGSOITPE-PONJGIIJSA-N	496.029	3.234	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2ccccc2F)C[C@H]1C	95690257	JPQILOCSRFKHEV-KCYKTTMJSA-N	485.556	3.431	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)Cc1cccnc1	95701941	FWEUCOBQHUBFPY-DFIYOIEZSA-N	488.588	3.065	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccn2)Oc2ncc(-c3ccccc3)cc2C1=O	95702547	STKDUOMSTIPICD-RNHFSVANSA-N	488.588	3.065	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCOCC2)[C@H](CO)N3C)cc1	95877829	LVHOCHAPWRIPQI-HRNNMHKYSA-N	477.605	3.182	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccccc3)O[C@H]1CO2	95888432	NKUSEJOADMVQCK-CBQOVEMMSA-N	466.538	3.237	0	1	JGAF	
CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)C[C@H]2CCC(=O)O)c(Cl)c1	96272832	LFOHBDSRHUWYRY-QGZVFWFLSA-N	460.918	3.499	0	1	JGAF	
C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CC[C@H](O)C2)cc2c(=O)cc(N3CCOCC3)oc12	116734879	POGRSRTXDYICAW-QRWLVFNGSA-N	499.514	3.288	0	1	JGAF	
C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCNCC2)cc2c(=O)cc(N3CCOCC3)oc12	116737796	DESNEAMGOBMGJN-MRXNPFEDSA-N	498.530	3.126	0	1	JGAF	
O=S(=O)(c1ccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc1)N1CCOCC1	140214959	FXEJNTQCRJEKKU-UHFFFAOYSA-N	487.585	3.317	0	1	JGAF	
CC(C)[C@@H](NC(=O)[C@@H](C)CNCc1ccccc1)C(=O)NCc1ccc2c(c1)OCCCO2	148593741	BYWRIACPLUERIR-YADARESESA-N	453.583	3.031	0	1	JGAF	
CN(C)C(=O)CCC(=O)NC[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1	168546986	LMEAEEJEFUBCOS-WIRSXHRWSA-N	474.399	3.201	0	1	JGAF	
C[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(F)c(F)c3)c2)c2cncnc21	169708043	YZFWEFDZDWVWRW-ZDUSSCGKSA-N	451.433	3.070	0	1	JGAF	
N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/COc3ccc(F)c(F)c3C(=O)N2)CC1	205123673	FOIHSTGOJFOCGN-IMLGJKEDSA-N	487.890	3.459	0	1	JGAF	
C[C@@H](CO)Nc1ncc2ccc(C(=O)N[C@@H](c3ccc(Cl)c(F)c3)c3ccn(C)n3)cc2n1	207574861	GKZWFJMAJYLENT-ZSEKCTLFSA-N	468.920	3.468	0	1	JGAF	
COc1cc([C@H]2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)c(OC)c3O[C@@H]2CO)ccc1O	238758050	ATDOPNYLGJKJMF-ISKFKSNPSA-N	494.452	3.467	0	1	JGAF	
CCN(C)c1nccc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)c4cnoc4C)cc3)C2)n1	261152765	PGQNWLLBOMWLEZ-JXFKEZNVSA-N	450.543	3.378	0	1	JGAF	
CO[C@@H]1CCCN(c2ncnc(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)c2F)C1	261175861	UVXDUKIKMXQPGW-ZLGUVYLKSA-N	457.550	3.086	0	1	JGAF	
NS(=O)(=O)c1ccc2c(c1)[C@@]1(CCO2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587369190	DQXOHDIWGXZZSK-JTHBVZDNSA-N	455.463	3.216	0	1	JGAF	
COC(=O)C[C@]1(c2ccccn2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N	963158771	NTQUKSKIMFDNJI-SANMLTNESA-N	461.518	3.186	0	1	JGAF	
CS(=O)(=O)c1ccc(-n2cc(/C=C/C(=O)NCc3ccccn3)c(-c3cccnc3)n2)cc1	1857765514	NWQCFLPHUPJETC-KPKJPENVSA-N	459.531	3.062	0	1	JGAF	
O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NC[C@H]1CCCN2CCCC[C@H]12	2356735879	KTWVNLGQPOOUFR-YBGOQADZSA-N	458.562	3.182	0	1	JGAF	
COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCCN2C(=O)c2ccccc2C)c1	198218102	ZVGVNFSFMYXMAG-BJKOFHAPSA-N	463.578	3.306	0	3	JGAF	
C[C@H](Oc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)C(=O)Nc1ccc(Br)cc1	13678771	AHBFRDFGJZRTEK-ZDUSSCGKSA-N	497.349	3.401	0	1	JGAF	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)NCc2ccc(C)cc2)C(=O)[C@@]31C	15955650	SJEYSECKMIIUIN-AKJBCIBTSA-N	460.534	3.225	0	1	JGAF	biogenic
CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)CNC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O	26576099	RTSBARBUFDAAGJ-NGARSZRHSA-N	498.620	3.424	0	1	JGAF	
COC(=O)c1ccc([C@@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C[C@@H]2N)cc1	27416081	HBBAOZAAZGNXAA-LPHOPBHVSA-N	483.471	3.031	0	1	JGAF	
CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CNC3CCCC3)cc2)cc1	28571987	ILTZJBWIYYDRAY-UHFFFAOYSA-N	466.611	3.356	0	1	JGAF	
CC(C)C[C@H](O[P@](=O)(O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)O	40785948	KUUHEZDFPLMXFM-NEWSRXKRSA-N	486.502	3.491	0	1	JGAF	
CN1CCN(CCCNC(=O)[C@H]2CCCN(C(=O)c3csc(-c4ccc(Cl)cc4)n3)C2)CC1	82081379	NIKLJEPARBBJAY-IBGZPJMESA-N	490.073	3.069	0	1	JGAF	
O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1nccc2ccccc12	84687197	CWTGSTVLGYJFAD-LRUIECMASA-N	497.595	3.303	0	1	JGAF	
Cc1ccccc1-n1c(Cn2nc(CN3CCOCC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O	88345747	MODQVRVNLINUQU-UHFFFAOYSA-N	495.587	3.210	0	1	JGAF	
CCN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1	89464778	QDKAHXFKNDNBHM-UHFFFAOYSA-N	471.565	3.356	0	1	JGAF	
CCc1[nH]c2nc(Sc3ccc4cc5c([n+]([O-])c4c3)CCNC5)nc(N3CC[C@@H](N)C3)c2c1Cl	95592002	FUZVHVTUWOLURD-OAHLLOKOSA-N	496.040	3.295	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)OC[C@H](C)N(C)C[C@@H](C)[C@H](OC)CN(C)C2=O	95688262	IWIMNOPCXNXEKC-NXMSCROESA-N	469.582	3.383	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)NC1CCCCC1)O2	95699351	HFDQWPVXCVDKRO-DSKKDMFNSA-N	458.603	3.309	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1c(C)noc1C)O2	95709018	OKGXXOZJQSNDEN-PKDJMELTSA-N	471.558	3.104	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@H]1CN(C)C	95847460	DVBAVVCNAPUDID-ZOCZFRKYSA-N	458.534	3.251	0	1	JGAF	
COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)C4CC4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95861585	UMADZZSLFLIMQW-GNBJCERTSA-N	495.620	3.396	0	1	JGAF	
O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]2N1CC1CC1)N1CCCCC1	95881136	CUPUPVITSIPWIV-MHOPESGUSA-N	465.569	3.041	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3F)O[C@H]1CO2	95892027	SRWGLQOEGQWKII-HARLFGEKSA-N	498.555	3.054	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccc(Cl)cc3)O[C@H]1CO2	95892290	BALJBLZYDGZLCK-LSWJPFSZSA-N	485.968	3.386	0	1	JGAF	
COCCOc1ccc2nnc(-c3ccc4cccc(OCC5(F)CCNCC5)c4n3)n2c1	96175103	LDOPSNXYWCQDJY-UHFFFAOYSA-N	451.502	3.440	0	1	JGAF	
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(O[C@@H]3CCCO3)cc21	96282236	XDRYMCZEGOPGHQ-LYGMZBLVSA-N	476.520	3.002	0	1	JGAF	
Cc1cc(=O)oc2c3c(ccc12)OC(C)(C)[C@H](O)[C@@H]3OC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C	100842607	HAMUAUBXXBEBGY-WHBJXLRSSA-N	456.491	3.340	0	1	JGAF	
C/C1=C\C(=O)OC[C@]23CC[C@]4(C)C[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\C(=O)OCC1)[C@@]3(C)[C@]21CO1	102047619	DHLOTDVOMHTPPN-ULAKCBFHSA-N	498.572	3.200	0	1	JGAF	
CCCCNC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)CP(=O)(OCC)OCC	104619751	RJIGGOHVCQEQRF-SFTDATJTSA-N	484.530	3.364	0	1	JGAF	
COC(=O)c1sc(N2C(=O)C(=O)[C@H](C(=O)c3ccc(C)o3)[C@@H]2c2cc(OC)ccc2OC)nc1C	110813289	FILFMKFIQSFOCH-ROUUACIJSA-N	498.513	3.313	0	1	JGAF	
O=C(O)CCC/C=C/C[C@H]1[C@@H](CNC(=O)CNC(=O)CSc2ccccc2)[C@H]2CC[C@H]1O2	169325648	SPDCRJBFMONBLH-DIQTWICQSA-N	460.596	3.006	0	1	JGAF	
CC(=O)c1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1	169353212	YAXVJYCWCGWHHW-UHFFFAOYSA-N	461.503	3.037	0	1	JGAF	
CNC(=O)CCc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1	169696757	XMKJWCABDCDRHE-GOTSBHOMSA-N	488.544	3.222	0	1	JGAF	
C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(C(F)(F)F)cc2)no1	218210695	QLENNUPBCLQXOM-MISXGVKJSA-N	464.404	3.425	0	1	JGAF	
N#Cc1cc(-c2ccnc(Nc3ccc(NC4CCNCC4)nc3)n2)cnc1N1CC[C@H](F)C1	221272074	BUWRIBSQVSMQNZ-SFHVURJKSA-N	459.533	3.261	0	1	JGAF	
O=S(=O)(CCCN1CCN(Cc2ccccc2)CC1)NCCNc1cccc2ccccc12	299822886	PPLHOCSIKGJWTP-UHFFFAOYSA-N	466.651	3.379	0	1	JGAF	
O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1	299877998	IEVVQJAWWXGPRE-XKGZKEIXSA-N	456.886	3.125	0	1	JGAF	
COC(=O)N1C[C@@H]2Cc3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)C[C@@H]2C[C@H]1C(=O)O	586987794	GJFGWMLEUJBISK-NQCMUKECSA-N	458.470	3.408	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2[nH]c(-c3cccc(=O)n3CCOc3ccccc3Cl)nc12	587064113	MOSHNOHKRXORAI-UHFFFAOYSA-N	472.954	3.374	0	1	JGAF	
N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(O)nc(S)nc4[nH]2)cn3C2CC2)C1	587172373	GUWQZYJCGIUHCT-NSHDSACASA-N	481.557	3.121	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OC)(c1[nH]c(C)c(C(=O)OC)c1C)CC2=O	587486507	UHMCBCYLFKWZCI-DEOSSOPVSA-N	457.479	3.069	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCCCN2C(=O)[C@H]3[C@@H](N=CN3C)N(C)C2=O)N1	587773222	XTYRLEPWUKENFC-KYHWZVCOSA-N	494.409	3.070	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2cnn(-c3ccccc3)c2C)N[C@@H](C)Cc2c(OC)ccc(OC)c21	963629213	ATJIKXSUGPBCPX-QMTYFTJSSA-N	463.534	3.108	0	1	JGAF	
CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4nc(-c5ccccc5)no4)CC3)n2)c1	1772586790	FYLBRQJSNOGHPN-UHFFFAOYSA-N	456.510	3.409	0	1	JGAF	
O=C(N[C@@H](Cc1ccc2cc(OCCCN3CCNCC3)ccc2c1)C(=O)O)c1ccc(F)cc1	1772632901	QLCQSRLXFYGLEH-VWLOTQADSA-N	479.552	3.079	0	1	JGAF	
NCc1cc(Oc2cccc(C(=O)N3CCN(c4ncc(Cl)cc4Cl)CC3)c2)ncn1	1857534685	KXICGZIAIUBSCL-UHFFFAOYSA-N	459.337	3.392	0	1	JGAF	
N[C@H](CS[C@@H](C=CC=CC=CCC=CCCCCCO)[C@@H](O)CCCC(=O)O)C(=O)O	2356305731	BJRMBXPQAMDCMG-HKBOAZHASA-N	455.617	3.284	0	1	JGAF	
COC[C@@H]1CCCN1C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@H](C)[C@@H]2[C@H]1O	2356370179	MQSRAMOLPPUMDY-DOVKUOROSA-N	471.642	3.277	0	1	JGAF	
C[C@H](CCCC(CO)CO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356396383	JNMALBXXJSWZQY-KGSDDNGLSA-N	452.676	3.355	0	1	JGAF	
CC[C@@H]1OC(=O)[C@H](OC)C[C@@H]2C=C[C@H]3[C@H]4O[C@@]2(C(C)=C[C@@H]1C)[C@H]3[C@H](O)[C@@H](C)[C@@H]4OC(=O)c1ccc[nH]1	2356407254	URZYTTZFJXYNJG-TWWDADBRSA-N	499.604	3.430	0	1	JGAF	
CCC(C)=CC(=O)O[C@@H]1C(=O)[C@H](O)[C@@]2(C)CC[C@@H](O2)C(C)(C)C=C[C@H](C)C(=O)[C@@H](O)C[C@H]1C	2356488551	QYBXOOVCAISOJS-PIWOCCFTSA-N	464.599	3.311	0	1	JGAF	
CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccc(OC)cc4)c3C2=O)CC1	4100038	CTWJIWFEMLPZBW-UHFFFAOYSA-N	451.523	3.202	0	3	JGAF	
CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N2C)O1	203473472	JRNLAZNXZOBPKX-KAGYGMCKSA-N	466.538	3.237	0	3	JGAF	
CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)COc2ccccc2)c2cc(C(N)=O)ccc2O1	758590	DIAIFQRFPOFVCO-JOCHJYFZSA-N	479.577	3.308	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NCCOCCO	4152102	IMNDPLXFMQSHME-CTNGQTDRSA-N	495.345	3.204	0	1	JGAF	
COc1cc2[nH]c3c(c(=O)c2cc1OC)CC[C@H](CNCCOc1c(OC)cccc1OC)C3	13528655	VPMYQPYOAXNVFL-INIZCTEOSA-N	468.550	3.336	0	1	JGAF	
CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(C2CCN(C(=O)OC)CC2)CC1	66074777	PWXIRLSZLMWEAH-UHFFFAOYSA-N	473.599	3.031	0	1	JGAF	
CN([C@@H]1CCc2c(CC(=O)O)c3cc(F)c(F)cc3n2C1)S(=O)(=O)c1ccc(F)cc1	66099880	HQGWUEBEBDOPRO-CYBMUJFWSA-N	452.454	3.321	0	1	JGAF	
O=C(NCc1ccc(-c2ccccc2)nc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1	71333342	KFPKPRXWALTBIY-WXFUMESZSA-N	479.964	3.104	0	1	JGAF	
COc1ccc(Oc2nc(NCCCCCO)nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1	82066705	OALAFTSZQJDYPA-UHFFFAOYSA-N	488.589	3.304	0	1	JGAF	
COc1ccc(CCCC(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NC[C@@H](C)O)cc1OC	82220311	ZDTGLNUYFCGKRU-WTIAFYNJSA-N	490.641	3.090	0	1	JGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C	82236601	SNOKLTKVFOCGGY-LEWJYISDSA-N	493.048	3.156	0	1	JGAF	
CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CC1CCCC1)[C@H](C)CO2	95570465	CQIKJOZGEFZHGH-KHCICDEESA-N	495.686	3.444	0	1	JGAF	
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)OC(C)(C)C)C3)cc1	95578788	FYENGIZLDIXPSB-UHFFFAOYSA-N	482.585	3.415	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C)C[C@H](C)[C@@H](OC)CN(C)C3=O)cc1	95688397	WNEVNPYHFIROBB-RHGYRFJNSA-N	469.582	3.383	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@H]1CN(C)C(=O)c1cccc(F)c1	95708511	DZVQDVUAADHBAW-RHGYRFJNSA-N	492.551	3.275	0	1	JGAF	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1ccc(OCC(=O)N2CCC[C@H](C)C2)cc1	103204480	SUCOXVPEAUWHQT-UPCLLVRISA-N	470.566	3.295	0	1	JGAF	
O=C(NC1CN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(F)cc4)c3)C2)C1)c1nccs1	113205579	PHUNPYNLWWHBFX-UHFFFAOYSA-N	475.549	3.165	0	1	JGAF	
CN1CCN(c2ccc(Nc3nc4c(-c5ccc(S(=O)(=O)N(C)C)cc5)cccn4n3)cc2)CC1	146988613	RSQOIXLURJFXDW-UHFFFAOYSA-N	491.621	3.142	0	1	JGAF	
Cc1nc2ccccc2n1Cc1ccc(C(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1	169290253	KJYDXXNJBFGFGQ-PBSDQKDISA-N	452.514	3.091	0	1	JGAF	
CO[C@H]1CC[C@]2(c3c(NC(=O)c4nc(-c5ccccc5F)sc4N)cnn3C)CC[C@@H]1N2	169699471	JJMAOIUITOWJSJ-DDVAMESESA-N	456.547	3.273	0	1	JGAF	
CCc1cccc(-c2nc(CNc3ccc(C(N)=O)cc3)[nH]c2C2=C[C@@H]3N=CCN[C@@H]3C=C2)n1	169722335	RYMRPYBNRXDUEE-IRLDBZIGSA-N	453.550	3.110	0	1	JGAF	
O=C(N[C@@H]1CCN(C[C@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1)C1CCCCC1	195340487	KKUBNYUYWBZFJR-RPBOFIJWSA-N	499.677	3.009	0	1	JGAF	
COC(=O)C(C)(C)Cn1c(=O)nc(Nc2ccc3oc(C)nc3c2)n(Cc2ccc(Cl)cc2)c1=O	200512846	BWWMLEAJMQPMGW-UHFFFAOYSA-N	497.939	3.499	0	1	JGAF	
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4F)cc32)[C@@H](CN2CC[C@@H](F)C2)CN1	205468274	BFKGYZBBTZEHSH-UEVCKROQSA-N	497.634	3.142	0	1	JGAF	
CCNc1nc(-c2nc3cnc(N4CCN(C)CC4)cc3n2Cc2ccccc2)cn2c(C)nnc12	220658690	NSHYAULTAMQMBT-UHFFFAOYSA-N	482.596	3.076	0	1	JGAF	
C/C=C(\C)C(=O)O[C@H]1C[C@]2(C)O[C@@H]2[C@H](OC(=O)/C(C)=C/C)[C@]2(C)[C@@H](O)C[C@@](O)(C(C)C)[C@H]12	238757998	UOXMDDHNODVBCV-YBISRIKUSA-N	450.572	3.078	0	1	JGAF	
C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C	255245065	NHPWQASMMFUHIZ-UKQBTTGQSA-N	452.676	3.496	0	1	JGAF	
CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)[C@H]4CCS(=O)(=O)C4)c3)n[nH]c2C1	299851459	GQHAHPQLCBBLDS-HTAPYJJXSA-N	467.595	3.398	0	1	JGAF	
NC(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2c1	587171841	AAHRLFNEPSAWQJ-OAHLLOKOSA-N	474.540	3.435	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](N)C(C)(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587258529	GCKZZTBLSJINSR-HXUWFJFHSA-N	468.583	3.207	0	1	JGAF	
COc1ccc([C@]2(CNC(=O)CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587757344	UNYMPUGCJVFPOF-XMHCIUCPSA-N	479.346	3.356	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCO3)N[C@@H](C)Cc2ccc(F)c(Br)c21	587834276	KPGRTJGNRKTBBU-MQJDWESPSA-N	464.287	3.227	0	1	JGAF	
CC(=O)c1ccc2c(c1)[C@](C)(c1nc(Cl)cnc1N)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962617814	CBEPYLKWEWBIKA-OYHNWAKOSA-N	460.918	3.425	0	1	JGAF	
CC(=O)c1ccc2c(c1)C1([C@H]3COC[C@H]1CC(C(=O)O)C3)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962626173	IDQVKHNLKVEJAF-RIFLRQASSA-N	473.522	3.088	0	1	JGAF	
COc1cccc2cc3c(nc12)[C@@]1(CC(=O)NCC12CCN(C(=O)OC(C)(C)C)CC2)NCC3	963045482	GFHVSDUCTDIPJF-AREMUKBSSA-N	466.582	3.122	0	1	JGAF	
Cc1cc2c(cc1O)[C@@H](c1ccc(O[C@@H](C)C(=O)O)c(Br)c1)N[C@H](C(=O)O)C2	963529801	YNOSWOHTPBTSMV-XIWSCHCOSA-N	450.285	3.003	0	1	JGAF	
Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CNc2ccc(N3CCOCC3)cc2)cc1	1772612646	AAPRICPLELISIV-UHFFFAOYSA-N	455.584	3.286	0	1	JGAF	
Cc1cnnc(N=c2cc[nH]c3ccc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cc23)c1	1772655896	SJEBPKNOXHBGAT-UHFFFAOYSA-N	461.547	3.187	0	1	JGAF	
O=C(Nc1ccccc1)N1C[C@H]2COCCN2C2(C1)CN(C(=O)c1ccc(C(F)(F)F)cc1)C2	2356289382	UXZVWDGKCZDGBR-FQEVSTJZSA-N	474.483	3.149	0	1	JGAF	
CCOC(=O)N1CCC(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)Nc3ccc(C(C)C)cc3)[C@@H]4C2=O)CC1	6578107	QSOIAUVXBABMLN-UXGLMHHASA-N	467.566	3.151	0	3	JGAF	
CC(=O)N1c2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)c(Br)cc2C[C@@H]1C	40450710	APAKKWHCEPBFHU-AWEZNQCLSA-N	496.402	3.397	0	3	JGAF	
COc1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)C2(c3ccccc3)CCCC2)cc1	61905696	CXDNZBALTGXPBZ-QHCPKHFHSA-N	456.564	3.003	0	3	JGAF	
COc1ccc(Br)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12	3591431	NLJKWZBNIWOQAT-UHFFFAOYSA-N	470.323	3.106	0	1	JGAF	
O=C(CNC(=O)c1cccc(Br)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1	3638828	CYWPPUUVWBYSFX-GOSISDBHSA-N	450.764	3.223	0	1	JGAF	
COc1ccccc1C(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1	25702469	DQFJHPQDDJFAJF-UHFFFAOYSA-N	453.564	3.102	0	1	JGAF	
Cn1cc(-c2ccccc2F)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O	29128537	FJGQUQATJORJJU-UHFFFAOYSA-N	462.485	3.098	0	1	JGAF	
COc1ccc(OCCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC	29315382	DLJSBHVGMKEGCF-UHFFFAOYSA-N	472.582	3.049	0	1	JGAF	
N[C@@H]1[C@H](OCc2ccccc2)[C@@H](COC(=O)Nc2ccccc2)O[C@H](OCc2ccccc2)[C@@H]1N	40640099	NTQJVHGLALEUBV-OAQXCZEZSA-N	477.561	3.417	0	1	JGAF	
CCCN[C@@H]1COCCN1c1nc(N2CCc3ccccc3C2)nc(N2CCc3ccccc3C2)n1	58602952	UKUSXJDKCVBYGC-VWLOTQADSA-N	485.636	3.159	0	1	JGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1[C@@H](C)CC	82166150	VFQYVXVHICTCHI-NKKJXINNSA-N	486.657	3.201	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1	82213667	CAUSHHAALRCVCL-IMAQFQASSA-N	469.626	3.173	0	1	JGAF	
Cc1ccc2c(c1)cc(CN1C(=O)[C@]3(NC(=O)c4ccccc4N3)c3ccccc31)n2S(C)(=O)=O	95591255	SQPJIDGQUAEVKS-AREMUKBSSA-N	486.553	3.313	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95710826	YKNSDRHVWVPHRJ-PNLZDCPESA-N	472.561	3.159	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2c(NC(=O)Nc3ccc(F)cc3)cccc2C1=O	95846150	DVBAVVCNAPUDID-VWKPWSFCSA-N	458.534	3.251	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1	95892064	BQTFYWBFEVOYIE-YFVAEKQCSA-N	499.568	3.232	0	1	JGAF	
Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4I)C[C@@H]3C2)n1	116822738	IDLZVVLIGWMOOK-ZIAGYGMSSA-N	466.298	3.046	0	1	JGAF	
CN(CCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](N1CCC1)CC2)S(=O)(=O)c1cn(C)cn1	142303091	RYLWJYKZAMHODN-IZZNHLLZSA-N	494.661	3.466	0	1	JGAF	
COCC1(COC)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)N(C)C3)c2cc(F)ccc2O1	143495532	AEHMSBLLXOAWCO-LJQANCHMSA-N	458.490	3.480	0	1	JGAF	
CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@@H](O)CN2CCOCC2)[C@@H]1c1ccccc1	169331710	JSNKZNVIDARGEO-NMVJMZGASA-N	452.551	3.201	0	1	JGAF	
COc1cc([C@@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3O[C@@H]2CO)cc(OC)c1O	196820269	XBXVVTMNRUIPIX-BVAGGSTKSA-N	494.452	3.467	0	1	JGAF	
C[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1cc(Cl)ccc1Cl	205047577	DUHUOMJKFJGWKG-PHKJPBFMSA-N	473.324	3.359	0	1	JGAF	
COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1	207628513	WNPMOTKBIAYGBY-UHFFFAOYSA-N	499.641	3.317	0	1	JGAF	
C=CC(=O)Nc1cccc(-n2c(=O)n(CC3CC3)c3cnc(Nc4ccc(OC)nc4)nc32)c1	212120209	QGVMJZSWGFAHGQ-UHFFFAOYSA-N	457.494	3.264	0	1	JGAF	
CO[C@@H]([C@@H](C)O)[C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\CO)[C@H]1O[C@@H](CC(=O)O)CC[C@@H]1C	255263417	RTVDEACIRKOYGE-IJSUSIQISA-N	454.604	3.335	0	1	JGAF	
C[C@@]1(c2ccccc2)CC(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)C1=O	473089170	QXCZOQDVNUHAIR-QHCPKHFHSA-N	460.361	3.359	0	1	JGAF	
CN(C)CCOc1ccc2nc([C@H](N)Cc3ccc(I)cc3)[nH]c2c1	587183031	AEZZWNABURAXQG-MRXNPFEDSA-N	450.324	3.350	0	1	JGAF	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1	587204951	VZQMZMOBDIICFC-SFHVURJKSA-N	477.974	3.096	0	1	JGAF	
N=c1[nH]cc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)nc-2[nH]1	587237308	FXZZJPYQYGCMFV-UHFFFAOYSA-N	456.506	3.261	0	1	JGAF	
COc1cc(OC)c2c(c1)C(=O)N(C)C(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587345513	ZXBIDCVOCLCOIE-HFZDXXHNSA-N	477.444	3.415	0	1	JGAF	
COc1ccc2c(c1)OC(C)(C)c1cn(CNC(=O)CN3CCN(c4ccccc4OC)CC3)nc1-2	1772601834	ZKLZJXGGGOMHIM-UHFFFAOYSA-N	491.592	3.091	0	1	JGAF	
N[C@H]1CN(c2ccc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncnc2)C[C@@H]1O	1772616319	OBNFKYYGLVKIRB-ICSRJNTNSA-N	475.883	3.072	0	1	JGAF	
Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)N[C@@](C)(CO)c1cccc(-c2nn[nH]n2)c1	1772620735	BXSCOVMQODRMCR-SANMLTNESA-N	489.580	3.419	0	1	JGAF	
COc1ccc(NC(=O)c2sc3ncn(CC(=O)N4CCCCC4)c(=O)c3c2C)cc1OC	2922343	GYCOGCRALPRHFG-UHFFFAOYSA-N	470.551	3.048	0	3	JGAF	
CC[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	95569988	PZUYMZBRJMBMCN-KRWDZBQOSA-N	475.475	3.121	0	3	JGAF	
O=C(c1cccs1)N1CCC[C@H](c2nc3n(Cc4ccccc4Cl)[nH]nc-3c(=O)n2)C1	104179408	LDUGXPQMGKXBHY-AWEZNQCLSA-N	454.943	3.249	0	3	JGAF	
COC(=O)C[C@@H](NC(=O)OCc1ccccc1)[C@@H](C(=O)OCc1ccccc1)C(C)(OC)OC	5835564	AYSMXTMZYGAXMX-IRLDBZIGSA-N	473.522	3.213	0	1	JGAF	
CN(C)Cc1cn([C@@H]2CO[C@@H]3[C@@H](OC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@H]32)nn1	25413320	OZBFDRDWAKJXGM-WZYRSQIMSA-N	465.510	3.088	0	1	JGAF	biogenic
COc1ccc([C@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1OC	26822196	PCYFGGBXPASOJI-REWPJTCUSA-N	486.590	3.388	0	1	JGAF	
NS(=O)(=O)c1ccc(NCc2cc(=O)oc3cc(Cl)ccc23)c(I)c1	27742248	WBAAEKFWZUIPLM-UHFFFAOYSA-N	490.706	3.311	0	1	JGAF	
C=CC(C)(C)[C@]12c3ccccc3N(C(C)=O)[C@@H]1N1C(=O)[C@H](C)n3c(nc4ccccc4c3=O)[C@H]1[C@@H]2O	35458951	NZEBQKVTPTVMHB-NPOOMRFBSA-N	484.556	3.058	0	1	JGAF	biogenic
COc1cccc(CCNc2nc(N3CCCN(C)CC3)nc3cc(OC)c(OC)cc23)c1	82128757	FHBMNBBVPBTIEA-UHFFFAOYSA-N	451.571	3.452	0	1	JGAF	
Cc1nc(NCc2ccccc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1	84619234	PDKQIEAVAUGNIT-VZVVXEKASA-N	477.590	3.188	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@H]2O[C@@H](CC(=O)Nc3ccccc3)CC[C@@H]21	95888813	MXFSTBDLYICXHW-QMHWCDLVSA-N	490.516	3.336	0	1	JGAF	
Cc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@@H](NC(=O)Nc2cccc(Cl)c2)[C@H](CO)O1	95907938	APSVDPZHEKUSQF-AQNXPRMDSA-N	482.002	3.047	0	1	JGAF	
CC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@H](C2)N3CCCCCS(=O)(=O)O)cc2ccccc21	101633517	CWNXKWOEVNGXOO-NHCUHLMSSA-N	489.638	3.366	0	1	JGAF	
COC1CCC2(CC1)Cc1ccc(Br)cc1[C@@]21N=C(N)N(C[C@H]2CCCO2)C1=O	140562360	YKJDKTRTFFLQOM-OWUBOECBSA-N	462.388	3.112	0	1	JGAF	
CCOC(=O)C[C@H]1CCCN1C(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)c2n1CCOC2	143889357	WRWNZFDVRMCJEW-TZIWHRDSSA-N	467.566	3.457	0	1	JGAF	
COc1cccc(F)c1CN1CCC[C@@H](NC(=O)N2CCc3[nH]nc(-c4ccncc4)c3C2)C1	145983478	OILCTPJMSMKZMD-GOSISDBHSA-N	464.545	3.352	0	1	JGAF	
CC[C@H]1C2=C3[C@H](CC[C@H]4[C@@H](OC)OC[C@](C)([C@@H]34)N(C(=O)OC(C)(C)C)C2)[C@@H](CO)[C@@H]1CO	169305948	CUOPYDNUVVZISO-IILXAZMVSA-N	451.604	3.194	0	1	JGAF	
COCC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(F)cn3)c2)c2cncnc21	169708045	KCIWIADQWWRGOM-UHFFFAOYSA-N	462.485	3.154	0	1	JGAF	
COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CC(O)(c2ccccc2)C1	200258512	QYIWBXNBOUDZFD-UHFFFAOYSA-N	489.553	3.388	0	1	JGAF	
COc1ccc(CNc2nc(N3CCCC[C@@H]3CO)ncc2C(=O)NCc2ccccn2)cc1Cl	299838406	QKPGLRUGHPOJKY-LJQANCHMSA-N	496.999	3.427	0	1	JGAF	
CC[C@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	299877994	IEVDZZURPQDIBJ-ONTRVFCTSA-N	477.901	3.244	0	1	JGAF	
C[C@@H](c1nc(N2CCOCC2)c2c(n1)N(c1ccccc1)C(=S)N1CCC[C@@H]21)N1CCOCC1	473093993	URIHSPIQMWIPON-ICSRJNTNSA-N	480.638	3.280	0	1	JGAF	
COc1ccc(COc2ccc(Cn3cnc4cc(N5CCN(C)CC5=O)ccc43)cc2OC)cn1	473215180	BLZYWDBWCSJCPR-UHFFFAOYSA-N	487.560	3.354	0	1	JGAF	
CCOC(=O)[C@@H](c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)[C@@H]1CCS(=O)(=O)C1	586994497	VDWBIIZVFBHAEO-ZUOKHONESA-N	451.500	3.233	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(C)(=O)=O)cc2N2CCN(C)CC2)N1	587849724	NHUAILIXCDJTRX-PEBXRYMYSA-N	496.446	3.367	0	1	JGAF	
COc1ccc(CNC(=O)CC[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)cc1	653822632	GWYLGQNRYIGRDX-QHCPKHFHSA-N	482.558	3.190	0	1	JGAF	
CN(C)[C@H]1CN([C@H]2CCc3cccc(F)c32)C[C@@H]1C1CCN(c2ccc(C(N)=O)cn2)CC1	1772625412	NJCVMTGRSCLQAB-PUHATCMVSA-N	451.590	3.086	0	1	JGAF	
O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)Cc1ccccc1)C2	1857561989	XGDIGSNHWYYHEI-XMMPIXPASA-N	489.641	3.025	0	1	JGAF	
CN=c1ncc([C@H](C)Oc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)c(F)c2O)c[nH]1	1857571787	FTMDGYLWKHPSDU-LXVJHYFWSA-N	483.319	3.354	0	1	JGAF	
CN1CCO[C@@]2(C1)C(=O)N(Cc1nc3cc(Br)ccc3n1CCCCO)c1ccccc12	1857631070	FBRQXAOIZAAAKL-XMMPIXPASA-N	499.409	3.275	0	1	JGAF	
CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1noc2c1CCc1ccc(Br)cc1-2	1857756571	OSEJNUKJWXXJCL-KRWDZBQOSA-N	473.327	3.149	0	1	JGAF	
COc1cc(CN/C=C2\C[C@@H](C(=O)NCc3ccc(Cl)cc3Cl)NC2=O)cc(OC)c1OC	1911577074	INOMOQLIIWLMPG-OTMARIDSSA-N	494.375	3.198	0	1	JGAF	
O=C(O)C[C@@H]1CCN(Cc2ccc(F)cc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	2356298170	YXFDKHISBMNSPB-LDVJMBRRSA-N	467.585	3.410	0	1	JGAF	
CC=C(C)C(=O)OC[C@H]1O[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)CCC=C(C)[C@@H]3C2)[C@@H](O)[C@H](O)[C@H]1O	2356646820	PXRJSLMLULEIAQ-CUPLUZKOSA-N	466.615	3.261	0	1	JGAF	
CO[C@@H]1[C@H](C)[C@H]([C@H](C)[C@@H]2O[C@]3(CCC(C)(C)O3)C[C@](C)(O)[C@@H]2C)O[C@](O)([C@H](C)C(=O)O)[C@H]1C	2356696170	MEKKDXQUNDMCLK-PMMDQFTISA-N	472.619	3.179	0	1	JGAF	
CCC(C=CC(N)=O)=CCC[C@H](CO)C[C@H](C)[C@@H]1C[C@H](O)[C@H](C)[C@]2(C[C@H](O)[C@H](C)[C@H](C)O2)O1	2356789125	CXKYSHXDAZLAHV-ILXIPNCGSA-N	467.647	3.067	0	1	JGAF	
O=C(CC1CC1)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2	61922828	HDZKHFXEQLFVHO-NDZQKZDNSA-N	476.573	3.395	0	3	JGAF	
COCCN1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4F)n3)c2-c2ccco2)CC1	19770252	OPCAZXGDLWEUQD-UHFFFAOYSA-N	476.512	3.133	0	1	JGAF	
Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)cc1Cl	20106589	PSMHVYJRGOAWSH-XGVVWFOMSA-N	483.996	3.349	0	1	JGAF	
COc1cccc(OC)c1CNC(=O)[C@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1	25969441	QMYNMXXHXAJNEI-YIXXDRMTSA-N	487.600	3.470	0	1	JGAF	
NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1	26273348	QKGHUFUQSNVFSH-DSBYRVASSA-N	468.557	3.066	0	1	JGAF	
O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)CC2)nn1	38360788	RXBOSKCKGPDBKY-UHFFFAOYSA-N	465.451	3.127	0	1	JGAF	
CC1(C)Oc2ccc(NCc3ccc(Cl)c(Cl)c3)cc2N(CCNC(=O)CO)C1=O	45287938	XQPRWMCRLJMFTP-UHFFFAOYSA-N	452.338	3.218	0	1	JGAF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)COC(=O)c1ccccc1	58581628	YXUCSBVIZHHTIL-RDPSFJRHSA-N	488.540	3.455	0	1	JGAF	
O=C(N[C@H]1CCCCNC1=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1	82081300	RTOLMKJHTGHXPO-SFTDATJTSA-N	460.534	3.132	0	1	JGAF	
COCCNc1ncc(C(=O)NCCc2cccc(F)c2)c(-c2cc(OC)c(OC)c(OC)c2)n1	82144540	PGPQVWGXFSUMBZ-UHFFFAOYSA-N	484.528	3.339	0	1	JGAF	
O[C@H](COc1ccc2c(c1)OCC(c1ccc(OC[C@H](O)CN3CCCC3)cc1)=C2)CN1CCCC1	95604958	SIINNIPZGWFTLB-FTJBHMTQSA-N	494.632	3.291	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95677268	JZSLTRUJUOZFGD-ISJGIBHGSA-N	459.546	3.345	0	1	JGAF	
COc1cccc(NC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(C)=O)cc4C(=O)N3C)O2)c1	95888370	SHORXKAHAPWGHI-UNWVZKJWSA-N	467.522	3.063	0	1	JGAF	
COc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)O)O[C@@H]2CO3)c1	95889510	VQAXLCHOWXAFBB-SLYNCCJLSA-N	469.494	3.195	0	1	JGAF	
COC(=O)[C@H](CO)Nc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O	114764944	IOKIACFLHBXLNT-NRFANRHFSA-N	456.587	3.092	0	1	JGAF	
O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCC(F)(F)CC5)cc4)cccc3C2=O)C(=O)N1	118434740	SJEKUWBPPUMDIN-NRFANRHFSA-N	483.515	3.258	0	1	JGAF	
CN1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3cc4c(cc3n2)OCO4)CC1	149491174	FZMMCFDNNNWDEC-UHFFFAOYSA-N	460.582	3.187	0	1	JGAF	
OC[C@@]1(CCc2ccccc2)C[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)[C@@H]1O	169365927	AJXMTKLZLXSIHZ-UQTJMHGGSA-N	461.602	3.424	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](F)[C@@](C)(N)CC1	169699554	BKNHHSSJOBKGEW-SZNDQCEHSA-N	479.532	3.312	0	1	JGAF	
Cn1ncc2c1[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)[C@H]1[C@H]3C[C@H]4C[C@]1(C2)C[C@]4(C)O3	195146097	YQFJLFIRBMHTJS-KUDNHFKASA-N	481.549	3.336	0	1	JGAF	
CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cc(C)no3)cc12	203798655	MJHBBCZEVXDESQ-WMLDXEAASA-N	454.531	3.454	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(NCC[C@H](O)CO)c(-c2ccn[nH]2)c1	224392613	HRCGIGMWWWTIJQ-AWEZNQCLSA-N	467.860	3.047	0	1	JGAF	
C[C@H]1/C=C/C(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@H]2[C@H](C)[C@@]2(C)O[C@H]2[C@@H]3/C=C/C[C@H](C)[C@@H]1O	255220816	JDIDLBCBCVLVMU-NLKZFEFASA-N	465.590	3.198	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](F)[C@](C)(N)CC1	261079162	BKNHHSSJOBKGEW-SPLOXXLWSA-N	479.532	3.312	0	1	JGAF	
CC[C@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1	299876467	FTJBVXOCPBSAKD-WTOYTKOKSA-N	493.048	3.012	0	1	JGAF	
CS(=O)(=O)c1ccc(-c2cnn3c2N[C@H](c2cccc(S(=O)(=O)C4CC4)c2)CC3)cc1	473152172	SIZOTOHGCUOCIB-NRFANRHFSA-N	457.577	3.447	0	1	JGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H](O)c5cccc(O)c5)[nH]c4c3)cc2)CC1	586887944	AOZBROAANKIEJE-VWLOTQADSA-N	471.561	3.350	0	1	JGAF	
COc1cc2nc(-c3ccccc3C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)[nH]c2cc1F	586933382	MZNLYICJRIRMQL-UHFFFAOYSA-N	482.493	3.455	0	1	JGAF	
COc1cccc(-c2cc(CC(=O)NCCNC(=O)CC(C)=O)nc3c2oc2ccccc23)c1	587362723	LABFSVZHTPFUCI-UHFFFAOYSA-N	459.502	3.411	0	1	JGAF	
Oc1nc(O)c2cc3c(nc2n1)-c1c(c(Br)c(Br)c2c1CCO2)C3	587366660	OQMFLNVVPJLRQK-UHFFFAOYSA-N	451.074	3.467	0	1	JGAF	
CCOC(=O)[C@]1(c2csc(NC=O)n2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587376188	PACXGOFJKCVYLJ-PGRDOPGGSA-N	456.451	3.374	0	1	JGAF	
C[C@H](Nc1ncnc2occc12)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cnc(N)cn1	1772611096	CKOTWLXONNSLKV-VIFPVBQESA-N	452.837	3.260	0	1	JGAF	
O=c1n(S(=O)(=O)c2ccc3ccccc3c2)ccn1S(=O)(=O)c1ccc2ccccc2c1	1857582484	XDWHAQBEOHIXHN-UHFFFAOYSA-N	464.524	3.430	0	1	JGAF	
CC1=C[C@H](CN2CCN(c3ncccn3)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1	2356301137	VXELBHFPCOZLCL-BHDDXSALSA-N	476.629	3.479	0	1	JGAF	
COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(OC)c1O[C@@H](CO)[C@@H](O)c1ccc(O)cc1	2356597871	WXOXDRLPHGCVED-QXWFJRNPSA-N	498.484	3.000	0	1	JGAF	
CCC(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(COC(=O)[C@H](C)CC)[C@H](O)[C@]12O)[C@@H]1[C@@H](C[C@@H]3C)C1(C)C	2356638159	TYXDPCKDLIRBPC-HAIDPBCTSA-N	488.621	3.373	0	1	JGAF	
COCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1ccc(C)cc1	13505739	RKXNBHSMIOITCP-XMMPIXPASA-N	470.570	3.285	0	3	JGAF	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1	4310324	XLHNDBHRHGVWNM-LXBDKUERSA-N	471.941	3.186	0	1	JGAF	
O=C(NCCO)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccc(Oc2ccccc2)c1	4500206	NUAXRGXQMOFBKA-JWQCQUIFSA-N	460.530	3.387	0	1	JGAF	
CN1C(=O)[C@H]2c3c([nH]c4ccccc34)[C@@H]3[C@@H](c4ccccc4N3S(=O)(=O)C(F)(F)F)[C@H]2C1=O	5848215	DQIOJUWUHMMTGC-BMFAXAFESA-N	475.448	3.374	0	1	JGAF	
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O[C@@H](CO)[C@@H](O)c1ccc(O)cc1	13308484	XWGDMVNWFZRSNF-ZCYQVOJMSA-N	496.468	3.067	0	1	JGAF	biogenic,in-vitro
O=C(N[C@H](C(=O)O)[C@@H]1CC(c2ccc(OCCC3CCNCC3)cc2)=NO1)OCc1ccccc1	13760794	VFCMVBNMCTUTLZ-ZEQRLZLVSA-N	481.549	3.328	0	1	JGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)[C@H](C)S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	13861184	CLFZKEZRSHMJQM-YTQSOXLISA-N	486.634	3.212	0	1	JGAF	
COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(CCn2c(C)ccc2C)CC1	20581324	XJGMHVLDTAUAKS-UHFFFAOYSA-N	458.584	3.083	0	1	JGAF	
CC(=O)N[C@H](CC(C)C)C(=O)N1[C@@H](C(=O)N/C=C\c2c[nH]c3ccccc23)CSC1(C)C	29462282	ZGQYTURQRABQPN-XUGGCNTGSA-N	456.612	3.486	0	1	JGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccc(Br)o4)CC3)cc21	45303086	WTIJHPBMRNQFPG-UHFFFAOYSA-N	492.301	3.177	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)/C=C/c2ccccc2OCC)C1	82198423	DQTCIANBAPTHDK-CMEFCSHJSA-N	460.615	3.408	0	1	JGAF	
CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C	82236897	BMMLSCIOZMXMCE-FCHUYYIVSA-N	493.048	3.012	0	1	JGAF	
CN(C)CCN(C)CC(=O)N[C@]1(c2ccc(Cl)cc2)C(=O)Nc2cc(Cl)c(Cl)cc21	95552183	CGLGARPXJYLEAR-NRFANRHFSA-N	469.800	3.452	0	1	JGAF	
COC(=O)[C@H](CSCc1ccccc1)NC(=O)CCc1ccc(OC(C)=O)c(OC(C)=O)c1	95561413	HTJCXSSNXRFDCG-FQEVSTJZSA-N	473.547	3.061	0	1	JGAF	
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2cccc3c2[C@H]1CNC3	95580804	MEYSIIARMBKDPD-XMMPIXPASA-N	454.505	3.496	0	1	JGAF	
O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@H]1CO)c1ccc(Cl)cc1	95675465	CDLJASURWSOPPJ-UZKOGDIHSA-N	494.976	3.015	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cncnc2)Oc2ncc(/C=C/c3ccccc3)cc2C1=O	95708902	VIMIYJGUBFVQOZ-NAGFRQJUSA-N	487.604	3.394	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95868367	MYTMXMAZMZDXSF-LLJLJFOGSA-N	467.566	3.291	0	1	JGAF	
CC(C)n1c(=O)c(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCCCS(=O)(=O)O)cc2ccccc21	101818008	CWNXKWOEVNGXOO-WKCHPHFGSA-N	489.638	3.366	0	1	JGAF	
CC1CN([C@@H]2Cc3cc(F)c(OCCNS(=O)(=O)c4cn(C)cn4)cc3[C@H]2Cc2ccccc2)C1	114202820	GGOFPOBAPMHJSK-ISKFKSNPSA-N	498.624	3.119	0	1	JGAF	
COCc1c(-c2nc(-c3ccc(C(=O)NCCC(=O)O)cc3)no2)cnn1C1CCCCC1	114624379	XFBPRJFNKASULK-UHFFFAOYSA-N	453.499	3.456	0	1	JGAF	
O=C(Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1)N1CCOCC1	116257451	UQKXUJFKDQQEJX-HHHXNRCGSA-N	483.528	3.276	0	1	JGAF	
Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4CC4CN(C(=O)C5CC5)C4)cc3)ccc21	223459856	CWYQHHCEQKEXPR-UHFFFAOYSA-N	453.546	3.230	0	1	JGAF	
COc1cc(COCc2cn(Cc3cc(C)cnc3N3CCSCC3)nn2)cc(OC)c1OC	299863972	QQDOPKMRLVTVFO-UHFFFAOYSA-N	485.610	3.326	0	1	JGAF	
O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	587204262	WXRGTMGJDWPXRZ-MRXNPFEDSA-N	462.466	3.064	0	1	JGAF	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1	587204286	OVOTYZKOIJLVOR-LLVKDONJSA-N	451.243	3.303	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCC(=O)N3CCOCC3)cc2)N1	587763886	AIRKVHRCVHQDMS-JLCFBVMHSA-N	463.347	3.449	0	1	JGAF	
O=C(N[C@@H]1CCCc2ccccc21)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	4099800	UZCKANAIKJBBSV-GOSISDBHSA-N	456.593	3.286	0	3	JGAF	
Cc1cc(C)cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)c1	8589319	DFDUOVBUVFLWEA-NRFANRHFSA-N	455.580	3.349	0	3	JGAF	
CCN1C(=O)/C(=c2/sc3nc(-c4cccc(C)c4)nn3c2=O)c2cc(Br)ccc21	2395583	OXMVXRGIXSNIRQ-WUKNDPDISA-N	467.348	3.173	0	1	JGAF	
COc1ccc(C(=O)N[C@@H](C(=O)NCC2CCN(C(C)C)CC2)c2ccccc2OC)cc1	13534836	QQJKMFRZDXBAEJ-XMMPIXPASA-N	453.583	3.412	0	1	JGAF	
CC(=O)Nc1cccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1	22939207	QIBWPYMXHPTSNJ-UHFFFAOYSA-N	457.582	3.457	0	1	JGAF	
C#CCNC(=O)C[C@@H]1c2nc(NC(=O)CCCCC)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO	36361994	JRHIOYYLJPVGTG-OOABSTIBSA-N	475.655	3.217	0	1	JGAF	biogenic
N=C(N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H]1CCc2cc(O)ccc21	58533182	RBPMEBGHTHSYIG-DQEYMECFSA-N	499.615	3.076	0	1	JGAF	
CN1CCN(CCCNC(=O)c2ccc(CNC(=O)c3csc(Nc4ccccc4)n3)cc2)CC1	82081902	DMKQAZIGFFUXEO-UHFFFAOYSA-N	492.649	3.184	0	1	JGAF	
O=P(O)(O)[C@@H](Cc1cccc2c1OCO2)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1	84403486	XVTHDQIYTRAPLI-IRLDBZIGSA-N	493.460	3.215	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95728022	GLOAZHLHGMWYCL-YDHSSHFGSA-N	489.638	3.172	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C)CC31CCN(S(=O)(=O)c2cccc(F)c2)CC1	95867560	KJPRTYBTAUPMGF-JOCHJYFZSA-N	487.597	3.027	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@H](CO)O1)NCC1CC1	95900758	HFXZOAOZNJYYEY-SDZNXMPUSA-N	469.513	3.380	0	1	JGAF	
O=C(C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)[C@H](O)C(F)(F)F	100636993	BPOJEFGAHAZUDD-FVJLSDCUSA-N	455.521	3.217	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1Cl)C(C)C	144947563	ZBEWQVCPZWVINP-JBYOLUDKSA-N	474.964	3.250	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)C(F)(F)CC1	145156323	ANVXBYYJLUQIHR-CYBMUJFWSA-N	483.495	3.219	0	1	JGAF	
CC(C)n1nc(CO)nc1-c1cn2c(n1)-c1ccc(-c3ccnn3C3CCN(C)CC3)cc1OCC2	204426373	MTEXACOOKQERKX-UHFFFAOYSA-N	488.596	3.404	0	1	JGAF	
C[C@@H](C(=O)NC1CC1)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1	221024697	LVJXWERRPFXOPG-DNVCBOLYSA-N	474.989	3.320	0	1	JGAF	
CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cncnc5[nH]4)c3c2)cc1	586953499	OJCUTUMRNPITPA-UHFFFAOYSA-N	462.491	3.473	0	1	JGAF	
CCn1ncc([C@@]2(CN3CCOCC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587767986	ZLDICVKCTPIXRG-LHSJRXKWSA-N	451.384	3.223	0	1	JGAF	
CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1cccc(Nc2ncccn2)c1	653869210	AQXHSGVAPVFTKD-NQIIRXRSSA-N	480.569	3.194	0	1	JGAF	
CCOC(=O)C1C[C@H]2CC3(C[C@@H](C1)N2)c1cc(OC)c(OC)cc1CCN3C(=O)c1ccccc1N	963133290	APRZIDXGJLPSFL-DKDFVIFMSA-N	493.604	3.274	0	1	JGAF	
C[C@@]1(c2ccc(F)s2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963705359	SDSMACXRXRJOJM-JXQFQVJHSA-N	454.523	3.264	0	1	JGAF	
Cc1cnc(NC(=O)C2CC2)nc1-c1c[nH]c2c(NC(=O)C(C)(C)N3CCN(C)CC3)cccc12	1857618576	BRCVVPBRMAONKQ-UHFFFAOYSA-N	475.597	3.246	0	1	JGAF	
CN1CCN(c2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1	1857755631	WOEGHYZTQQVUIG-UHFFFAOYSA-N	476.629	3.269	0	1	JGAF	
COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(=NCCc4ccccn4)[nH]c3[C@H](C)[C@H]2[C@H]1O	2356322147	ZJGPUMVPBWSCQL-OLABLPMZSA-N	486.682	3.066	0	1	JGAF	
COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@@H](CCCO)CC[C@@H](C)O)OC(C)=O)ccc1O	2356367702	CGJJKYQBYVLBKI-QSABTFIQSA-N	454.560	3.137	0	1	JGAF	
C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@@]12CC[C@@H](C)CO2	2356532636	ROPIWDGDGKMOOV-KJLSGJTLSA-N	460.611	3.123	0	1	JGAF	
CCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)(C)C)C(=O)O1	2356864681	VYFBCKJPZMCFAW-ANTGDGSKSA-N	467.651	3.085	0	1	JGAF	
O=C(c1ccc(N2CN(C(=O)c3ccco3)c3nc4ccccc4nc32)cc1)N1CCOCC1	3208048	QJPBLURWZPWQHT-UHFFFAOYSA-N	455.474	3.451	0	3	JGAF	
O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)ccc21	6577158	CPHFNRBTBOVQCA-UHFFFAOYSA-N	456.564	3.084	0	3	JGAF	
CCC(C)(C)n1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	8582561	CVVQRUZSFXKRTD-UHFFFAOYSA-N	450.499	3.184	0	3	JGAF	
Cc1cncc(Cn2ncc3cc(Nc4ncnn5ccc(CN6CCC(N)CC6)c45)ccc32)c1	28903161	WUPUQIUJIDRWAX-UHFFFAOYSA-N	467.581	3.497	0	1	JGAF	
C=CC(C)(C)[C@]12c3ccccc3N(C(C)=O)[C@@H]1N1C(=O)[C@H](C)n3c(nc4ccccc4c3=O)[C@@H]1[C@@H]2O	35458956	NZEBQKVTPTVMHB-FAKLEFKZSA-N	484.556	3.058	0	1	JGAF	biogenic
CCCC[C@H](Sc1nc2ccccc2c(=O)n1Cc1cccnc1)C(=O)N1CCC(C(N)=O)CC1	40863501	GAMCIWINIRNJHG-QFIPXVFZSA-N	493.633	3.215	0	1	JGAF	
CC(=O)c1ccc2c(n1)c(S(=O)(=O)c1ccc(Br)cc1)cn2CCN(C)C	45288556	MNSUYECFOJCVNY-UHFFFAOYSA-N	450.358	3.396	0	1	JGAF	
COCCNC(=O)c1cnc(NCCc2ccc(OC)cc2)nc1-c1cc(OC)c(OC)c(OC)c1	82144921	IHLXNGXVYMCIIT-UHFFFAOYSA-N	496.564	3.209	0	1	JGAF	
CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)[C@@H](c5ccc6ccncc6c5)[C@@H](O)C[C@@H]42)C=C3[C@@H](O)[C@@H]1O	87529851	UOILBRZCKBLNDS-KMWHWPCOSA-N	488.628	3.319	0	1	JGAF	in-vitro
COc1ccc(Cn2cnc3c4nc(=O)n(Cc5cccc(Br)c5)c-4ncnc32)cc1	95583065	IANHBADHQBDYBW-UHFFFAOYSA-N	477.322	3.356	0	1	JGAF	
COC1=C(c2ccc(Br)cc2)C(=O)O[C@H]1[C@H](O)c1ccc(N2CCOCC2)c(F)c1	95596182	QRFNTIRSUWVPEA-CTNGQTDRSA-N	478.314	3.441	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CCC1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95679603	KTUGKSODXLWIKE-HYFFOGBASA-N	459.587	3.168	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)c2ccccn2)C[C@@H]1C	95692309	ICZJHRYDJKYLQD-LLJLJFOGSA-N	494.592	3.077	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)C(=O)C1CC1	95714599	UABROSGKGSUHKO-IWPJKSOQSA-N	498.645	3.494	0	1	JGAF	
COc1cc(C(=O)OCCCN2CCCN(C(=O)c3ccccc3)CC2)cc(OC)c1OC	95755630	UPLSSZAEUBFQTR-UHFFFAOYSA-N	456.539	3.107	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)NCC1CC1	95886524	LOOZGNFGCOROAR-LWYYNNOASA-N	486.396	3.051	0	1	JGAF	
CN(C)CCN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1	144306479	MSTQLJVJZHPKEU-UHFFFAOYSA-N	470.581	3.083	0	1	JGAF	
C[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)c2cnc(N)nc21	169707772	LGTOWZVMJJGOTB-ZDUSSCGKSA-N	498.465	3.393	0	1	JGAF	
Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CN)c12	169708347	NERKBYATHYHROD-ZDUSSCGKSA-N	460.579	3.290	0	1	JGAF	
O=C(N[C@@H]1COCCN(CCc2cccc(F)c2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1	205010905	DNCSUFJPKLNWRI-QFIPXVFZSA-N	459.525	3.437	0	1	JGAF	
COc1ccc(-c2cc(=O)c3c(OC(C)=O)c(OC)c(OC(C)=O)c(OC)c3o2)cc1OC(C)=O	238779401	YXWFDHHZFVXNNI-UHFFFAOYSA-N	486.429	3.262	0	1	JGAF	
N[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O	584879848	HVLRBLGTGJGVCX-SKJZCNKWSA-N	469.600	3.376	0	1	JGAF	in-vitro
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(Cl)cc4[nH]3)cccc12	586936156	NURGWVZAHBHGBF-GOSISDBHSA-N	471.970	3.331	0	1	JGAF	
Cc1cccn2c(=O)c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(N3CCN(C)CC3)nc12	587521566	BQWJXJLLJJOWJS-JOCHJYFZSA-N	458.562	3.340	0	1	JGAF	
CCn1nc(C)c([C@@]2(CC(=O)C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587755270	HJHVIYLFIFTHHB-MQJDWESPSA-N	466.351	3.331	0	1	JGAF	
C[C@H](N1CCN(CCO)CC1)[C@]1(c2cccs2)N[C@H](C)Cc2cc(Br)c(F)cc21	587846809	IFKXQNTZOJJNBC-VVBPWWLESA-N	482.463	3.426	0	1	JGAF	
C[C@H]([C@H]1C[C@@](C)(O)[C@](C)(O)[C@@H](O)O1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C	1772603791	SAIGRYSDCINMIC-VNNYXIRQSA-N	478.670	3.143	0	1	JGAF	
CC(=O)N1CCc2nc(N3CC[C@H](Oc4ccc(F)cc4F)[C@H](F)C3)c(NC(C)C)nc2C1	1772631636	BHUANKJWBGSZEU-UTKZUKDTSA-N	463.504	3.476	0	1	JGAF	
C[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1cnc2cnccc21	1772643592	KSAMFTQGGPSYCA-OAHLLOKOSA-N	458.551	3.168	0	1	JGAF	
Cc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCN3c2ccc(C(F)(F)F)cc2)ncn1	1911583446	ZARAJXPSYXIZAY-CWPLJXCYSA-N	470.503	3.296	0	1	JGAF	
CN1C[C@@H](NC(=O)c2nc3ccccc3s2)CCC[C@H](C(=O)N(C)Cc2cccnc2)CC1=O	2356302023	KBWDONJIBYGXJK-OALUTQOASA-N	479.606	3.097	0	1	JGAF	
CC=C(C)C(=O)O[C@H](c1cc(OC)c2c(c1)OCO2)[C@H](C)OC(=O)[C@@](C)(O)[C@@H](C)OC(=O)CCC	2356648415	ZNTRAPMOQBZBJU-RNXPWJKRSA-N	494.537	3.389	0	1	JGAF	
CC(C)C[C@H](NC(=O)c1ncn2c1c(=O)[nH]c1ccc(Br)cc12)C(=O)OC(C)(C)C	61922156	AXHBKTAFGPRECJ-AWEZNQCLSA-N	477.359	3.425	0	3	JGAF	
CCOc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCN1CCOCC1	4054675	DEEJRTJPVYSOFJ-FYYLOGMGSA-N	457.958	3.279	0	1	JGAF	
COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(S(C)(=O)=O)cc2)cc1	13761482	IBHRHASLMMYFEZ-SANMLTNESA-N	494.521	3.226	0	1	JGAF	
COc1ccc(CCN(C)CCOc2ccc(NS(C)(=O)=O)cc2Br)cc1OC	27989036	BAJNREGKOFIBEO-UHFFFAOYSA-N	487.416	3.391	0	1	JGAF	
COc1c(N2C[C@@H]3[C@H](CCCN3C)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12	28393377	VFRFLHZIVFPKAP-JLTOFOAXSA-N	467.497	3.073	0	1	JGAF	
COC(=O)c1coc(CN2CCN(C(=O)C[C@@H](c3ccccc3)c3ccc(F)cc3)CC2)n1	66252844	GBPYTNVWPNUILL-NRFANRHFSA-N	451.498	3.467	0	1	JGAF	
O=C(CNC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)NCc1cccc(OC(F)(F)F)c1	82084763	RJEKGGNQWNROLE-UHFFFAOYSA-N	463.368	3.015	0	1	JGAF	
O=C(NCCO)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1	82191900	WGBMECKWNXNTAA-CLJLJLNGSA-N	458.558	3.191	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)Cc2ccccc2OC)C1	82199432	CZOCQHIAVDUWGZ-DHIUTWEWSA-N	498.620	3.400	0	1	JGAF	
O=C(NCc1ccccc1)c1ccc(N2[C@H]3CC[C@@H]2CC(NC(=O)c2ccc(CO)cc2)C3)nc1	95563288	WZLRGNSIRYXMJJ-QILAJZQNSA-N	470.573	3.434	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95687735	VARUUMNPJRNSED-CEYNDMKZSA-N	481.593	3.220	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C	95688512	VGIZUFWCBMAECV-FGSXEWAUSA-N	491.633	3.141	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cccnc2)Oc2ncc(-c3ccccc3)cc2C1=O	95700480	FOQJTLQVSZVBCB-YDIMBITNSA-N	474.561	3.136	0	1	JGAF	
COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)CC2CC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	95702170	YGSBMQMRHFHTDU-MHPIHPPYSA-N	488.650	3.473	0	1	JGAF	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]1N2Cc1ccccc1F	95881759	XEFNAFZLQRVNGC-SILAPKCHSA-N	474.532	3.495	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1)NCCc1ccccc1	95900862	YWCZLJIWAJYPHK-YIPBLFEHSA-N	464.562	3.169	0	1	JGAF	
C[C@H]1CCC[C@H](C)N1CCNC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(Cc4ccccc4Cl)C(=O)[C@H]13)O2	100301238	BGRSGIWVTLNASZ-VAWMGXHZSA-N	458.002	3.001	0	1	JGAF	
COC(=O)[C@H](NC(=O)C[C@]12C[C@H](C)C[C@@H](O1)[C@@H]1O[C@@]3(C[C@@H]1O2)NC[C@@H](C)C[C@H]3C)c1ccccc1	101064652	BTQNBSWHFDSMEU-WBCRLKTFSA-N	486.609	3.068	0	1	JGAF	
O=C(NCCCCCCC(=O)N(OCCN1CCOCC1)C1CCCCC1)NCc1cccnc1	103247721	ZYULINAHFBKKTD-UHFFFAOYSA-N	489.661	3.256	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](N2C[C@H]4C[C@@H]4C2)CC3)c1	144664549	XYIKZWZXWMRAEI-VHCQPULKSA-N	476.646	3.491	0	1	JGAF	
CC(C)[C@@H](NC(=O)[C@H](C)CNCc1ccccc1)C(=O)NCc1ccc2c(c1)OCCCO2	148594131	BYWRIACPLUERIR-NTKDMRAZSA-N	453.583	3.031	0	1	JGAF	
CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(C(N)=O)c5c4[C@@]3(CCN1C)[C@H]2O5	148762732	YWZUTHYBZDSTKA-IPRXQQHWSA-N	474.601	3.447	0	1	JGAF	
Cc1ccc(N2C(=O)[C@@H](N[C@H](CO)CN3C(=O)C(=O)c4cc(F)ccc43)[C@H]2/C=C/c2ccccc2)cc1	169328173	DHRGSXSJNRJSAW-WQBSLRHSSA-N	499.542	3.111	0	1	JGAF	
CC(C)Oc1ccc(Nc2nc(=O)n(CCC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F	200526578	MCTZNTUJEJXMFG-UHFFFAOYSA-N	476.892	3.251	0	1	JGAF	
COc1cc2ccc1/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/c1ccc(O)c(c1)O2	238763619	VBNXJXPZYHLUPM-DECBNBDHSA-N	465.550	3.225	0	1	JGAF	
CC(C)[C@@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3nncc4ccc(C(F)(F)F)cc34)C2)CC1	261181590	WFYZLIXPTQBIPD-YIFZBPKDSA-N	479.547	3.437	0	1	JGAF	
C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)[C@@H]3Cc4ccccc4N3)c2)n1	299839197	QSAGWIBFWWFMPV-JTSKRJEESA-N	469.549	3.021	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@H](C)O	299880609	MONQKVMSVDBRSC-WUMKDDEVSA-N	482.621	3.219	0	1	JGAF	
COc1ccc2c(C)c(CCc3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)c(=O)oc2c1C	586918887	SAFRTNMDQJBOLV-UHFFFAOYSA-N	455.536	3.330	0	1	JGAF	
Cc1c(Br)cnc2nc(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)[nH]c12	586945935	CXYWLDZDKZYEPO-CYBMUJFWSA-N	451.346	3.153	0	1	JGAF	
CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	587191459	UXNXRZXMXIXMJV-QHCPKHFHSA-N	493.608	3.269	0	1	JGAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OCC(=O)N2CCC(O)CC2)cc1	587583835	VGMLMILYOXVNRD-SQHAQQRYSA-N	475.497	3.457	0	1	JGAF	
CCn1nc(C)c([C@]2(CC(=O)C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587755272	HJHVIYLFIFTHHB-WSVYEEACSA-N	466.351	3.331	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCn1c(O)nc2ccccc2c1=O	587869068	ABYXMHCQTSUVAC-UHFFFAOYSA-N	459.384	3.119	0	1	JGAF	
CCOC(=O)[C@H](O)[C@@H](C)[C@@]1(C)c2c(F)ccc3c2C[C@@](C(=O)OCC)(C3)N1C(=O)OC(C)(C)C	962706433	JIKFCERWOHNTKV-RNNQAPPCSA-N	479.545	3.252	0	1	JGAF	
NC(=O)c1ccc2nc([C@H]3[C@H]4c5cc(Oc6ccnc7c6CCC(=O)N7)ccc5O[C@H]43)[nH]c2c1	1772609694	ANQJLVLLYDBMBE-BHIFYINESA-N	453.458	3.376	0	1	JGAF	
CCS(=O)(=O)N1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1	1857581284	AWBPXRAUAMKERS-UHFFFAOYSA-N	464.975	3.144	0	1	JGAF	
CCCC[C@H](CCCO)[C@@H](C[C@@H](CCc1ccc(O)c(OC)c1)OC(=O)CNC)OC(C)=O	2356368366	KXTXQVNOHYJWNR-MQSCRBSSSA-N	467.603	3.365	0	1	JGAF	
CC[C@H](C)C[C@H](C)C=C(C)[C@@H]1O[C@H](c2c(O)c([C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)cn(C)c2=O)CC=C1C	2356698613	FKSBRAYYHPBCEM-ITNKYUFKSA-N	475.626	3.456	0	1	JGAF	
CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)C1	2356758775	GRAQKRWSADHTNS-ZYJQTYBTSA-N	474.638	3.271	0	1	JGAF	
COc1ccccc1NC(=O)c1sc2ncn(CC(=O)N3CCCC[C@H]3C)c(=O)c2c1C	2922448	NFRSQSKIHJRTPY-CQSZACIVSA-N	454.552	3.428	0	1	JGAF	
COc1ccc(CCNC(=O)CN2C(=O)CN=C(c3ccccc3)c3ccccc32)cc1OC	3051422	LNUKJTZZJKLQJI-UHFFFAOYSA-N	457.530	3.247	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)nc2n(CCC)c1=O	13679036	PMGIEKWQRPFFJL-UHFFFAOYSA-N	461.522	3.391	0	1	JGAF	
COc1ccc(-c2nc(C[S@@](=O)CC(=O)N3CCN(Cc4ccccc4)CC3)c(C)o2)cc1OC	20241679	ZXVQDBKQQMNFRQ-DHUJRADRSA-N	497.617	3.260	0	1	JGAF	
CC(=O)O[C@@H]1[C@@H](C)CCC/C(C)=C\CC[C@@](C)(O)C(=O)C[C@@H]2[C@H]1OC(=O)[C@@]2(O)C[C@@H]1CCCO1	31898777	MSLHPYQRTZTNEH-SUNODQNHSA-N	480.598	3.017	0	1	JGAF	
COc1cc2oc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)c2cc1F	36126734	KESABOVUGAHUQM-UHFFFAOYSA-N	454.454	3.064	0	1	JGAF	
COc1cc(NC(=O)[C@@H]2CS[C@H](c3cc(OC)c(OC)c(OC)c3)N2)cc(OC)c1OC	40861580	CCFJIHWCSKIUOU-RCDICMHDSA-N	464.540	3.081	0	1	JGAF	
CCN(CC)c1nc2c(S(=O)(=O)c3ccc(C)cc3)nnn2c2cc(OC)c(OC)cc12	49034314	VBFADIFBEQIAAC-UHFFFAOYSA-N	455.540	3.282	0	1	JGAF	
C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)NC(=O)c1cnc2ccccc2c1	72138187	BLGZUAXJXQZYJK-KRWDZBQOSA-N	479.531	3.060	0	1	JGAF	
CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21	82172661	GDQPKFFBOMVNJS-UNMCSNQZSA-N	472.630	3.325	0	1	JGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O	82236421	IELMOINBXVNVGJ-RXFWQSSRSA-N	494.636	3.268	0	1	JGAF	
CC(C)(NC(=O)OCc1ccccc1)c1nc(O)c(O)c(C(=O)NCCc2ccccc2)n1	95558141	UJFIHKOIRDOYRH-UHFFFAOYSA-N	450.495	3.022	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@@H]1CN(C)C	95848312	WPSPVDUPZSZAGZ-GNBJCERTSA-N	492.620	3.141	0	1	JGAF	
CCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@H](CO)O1	95903128	KFOACEMMMUKWEO-UNXOBOICSA-N	457.502	3.380	0	1	JGAF	
CN(C(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1)C(C)(C)C	96175549	HTELJZKEPOOTIK-UHFFFAOYSA-N	487.568	3.094	0	1	JGAF	
COc1cc2ccc1Oc1cc(ccc1O)/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/2	154708715	VORDLWWRJHUEPR-MKICQXMISA-N	465.550	3.225	0	1	JGAF	
CC1(C)CN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CCC[C@H]5O)c4n3)nc2)CCN1	169706810	JLKHDYSDMWKSMZ-PZJWPPBQSA-N	458.570	3.392	0	1	JGAF	
Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCN2CCCNCC2)cc1Cl	199940104	USALZGZGDFVTMX-UHFFFAOYSA-N	488.485	3.397	0	1	JGAF	
CC(=O)c1cn(CC(=O)N2C[C@@H]3C[C@@H]3[C@H]2C(=O)N[C@H](CO)c2cccc(Cl)c2F)c2ccccc12	205049944	PIWISBWPRBRJND-LWUYUSLDSA-N	497.954	3.333	0	1	JGAF	
O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)c1cc2ccncc2o1	223599173	HKRNGLFQUVCSOL-UHFFFAOYSA-N	483.590	3.175	0	1	JGAF	
Cc1nc(N2CCCC2)nc(Sc2nnc3n2Nc2c(C)nc(N4CCCC4)nc2S3)c1C	261142900	NJKZRXMUCDZXDK-UHFFFAOYSA-N	482.643	3.475	0	1	JGAF	
CCOC(=O)[C@H]1CC(=O)[C@H](C(=O)OCC)c2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O	586990518	YJRRYIBWWKHXCS-QKKBWIMNSA-N	459.454	3.418	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	587869134	AJDVUTRYVLHBFQ-DEYYWGMASA-N	469.489	3.339	0	1	JGAF	
COc1cc(O)c2c(=O)c(O)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc2c1	653811098	JJQNNHCOTDUBFD-PXDATVDWSA-N	494.452	3.467	0	1	JGAF	
Cc1nn(CCS(C)(=O)=O)c(C)c1[C@@]1(C)NC2(CC2)Cc2ccc(Br)cc21	961613939	IXIFLEWVYSGTFQ-IBGZPJMESA-N	452.418	3.249	0	1	JGAF	
O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](C(=O)O)(c2ccc(Br)s2)N1	962983772	ZSXDTJDTMKYWAA-AYVTZFPOSA-N	452.660	3.369	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1[C@H](c1nc2ccccc2[nH]1)S(C)(=O)=O	963150840	SPBIKNHZNFLXRN-YQQAZPJKSA-N	492.579	3.093	0	1	JGAF	
CCOc1ccc(-c2cc3c(nc(O)n3-c3cc(OC)c(OC)c(OC)c3)c(C(N)=O)n2)cc1	1857568380	JKLBJMLNWMACQH-UHFFFAOYSA-N	464.478	3.317	0	1	JGAF	
CCN1Cc2cccc(C(=O)N[C@@H](CCCNC(=N)CF)c3nc4c(OC)cccc4n3C)c2C1=O	1857640810	OVAMJGKJUQRQOY-SFHVURJKSA-N	494.571	3.345	0	1	JGAF	
Fc1cccc(CN=c2nc(Oc3c(F)c(F)c(F)c(F)c3F)[nH]c(N3CCOCC3)n2)c1	1857656592	DBJZPGVZMMAXOO-UHFFFAOYSA-N	471.361	3.369	0	1	JGAF	
CCCC(=O)Nc1cc(C(=O)N(C)CC(OC)OC)ccc1S(=O)(=O)c1ccc(C)cc1	3027504	ZCDSVZIGXAVFDN-UHFFFAOYSA-N	462.568	3.257	0	3	JGAF	
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2c(=O)oc3ccccc32)CC1	592068	SNRCFUVGNPSHNJ-UHFFFAOYSA-N	451.523	3.045	0	1	JGAF	
Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](CC(C)C)C(=O)N2	756060	HLFQJIYHTJCORF-LOSJGSFVSA-N	498.668	3.201	0	1	JGAF	
COc1ccc(CNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)c(OC)c1	788451	JNWWWPSOABDFJA-FCHUYYIVSA-N	464.518	3.413	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@@H]2O[C@@]34C[C@@H]2C(=O)[C@]1(C)[C@H]3CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@]14O	5840700	OQQDWKJSAQRSAX-GXXYURFWSA-N	486.561	3.367	0	1	JGAF	
O=C([C@@H](O)C1CC1)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(OP(=O)(O)O)c1	6718131	IEIFUEKLMPCTMH-PMACEKPBSA-N	451.362	3.174	0	1	JGAF	
CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccc1	13759533	QFMKANIDVYDNPI-VXKWHMMOSA-N	467.566	3.108	0	1	JGAF	
O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21	22937573	CABZRBMJPGFLDK-VWLOTQADSA-N	493.615	3.385	0	1	JGAF	
COc1cc2c(cc1OC)CN(C(=O)CCN1CCC[C@@H](COc3ccc4c(c3)OCO4)C1)CC2	26825339	VHBVBBDPSPCGOX-LJQANCHMSA-N	482.577	3.498	0	1	JGAF	
CN(C)C(=O)c1ccc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1	26832315	FUIYCLZYHPHVHS-RDGATRHJSA-N	497.617	3.073	0	1	JGAF	
CCOC(=O)C(=O)[C@@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1	27097544	RFLQJGASGWLMCH-FGZHOGPDSA-N	466.578	3.376	0	1	JGAF	
CS(=O)(=O)Nc1ccc(N2CC=C([C@@H]3C[C@@H](C(=O)O)Nc4cc(Cl)ccc43)C2=O)cc1	33972115	HQYZUSXJOHRNQC-MJGOQNOKSA-N	461.927	3.037	0	1	JGAF	
C[C@@H](Cc1ccc(Oc2ccc(C(=O)O)cc2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)[nH]c12	40576899	PZVGASVYVFZDPC-LPHOPBHVSA-N	477.517	3.307	0	1	JGAF	
N=C(c1ccccc1)[PH](O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	80315093	MFUIAZUJBNTUMG-PKTZIBPZSA-N	480.501	3.247	0	1	JGAF	
CSCCCNC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1	82220482	MZOPAOZIGZBHOB-IRLDBZIGSA-N	470.639	3.443	0	1	JGAF	
COc1cc(-c2cn(CC(=O)Nc3ccc4c(c3)OC(F)(F)O4)nn2)ccc1-n1cnc(C)c1	84634928	PZVKIQIZRAYKDJ-UHFFFAOYSA-N	468.420	3.408	0	1	JGAF	
O=C(N[C@@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5)c1ccc(Cl)cc1	87723616	TXKIESIEWNDVGJ-RAJHJUBISA-N	480.992	3.408	0	1	JGAF	
O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1CCc1ncccn1	95552930	MRGFDPDQMSJIJC-FQEVSTJZSA-N	456.424	3.431	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)N(C(C)=O)C[C@H](C)[C@H](OC)CN(C)C3=O)c1	95687251	XDWOCQWPOHNHHX-DPOKWSEZSA-N	497.592	3.300	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccn1)[C@@H](C)CO2	95688244	CVXZYPWLHKSGAR-JXQFQVJHSA-N	468.598	3.436	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)C(=O)c1ccccn1	95728460	QSQREDHMYBQAMR-HOOSLVGPSA-N	492.551	3.275	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1	95886595	TYKLKFXPLGHACD-OHQAAIJDSA-N	474.385	3.051	0	1	JGAF	
COc1c(C(=O)Nc2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C	96922475	DWDULCAPFHZHGA-UHFFFAOYSA-N	488.566	3.063	0	1	JGAF	
C[C@H]1OC[C@](c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)(C(F)F)N=C1N	113656468	SJRMJSRRAFSJFY-LZVRBXCZSA-N	457.250	3.472	0	1	JGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(Cc3ccc(C#N)c(F)c3)CC2)C1	118804066	NKXFHCWKMCHHDI-UHFFFAOYSA-N	495.566	3.421	0	1	JGAF	
COC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CC(OC)OC	169331663	CNNOGXRSIJEFTP-BVIKNXMNSA-N	459.324	3.020	0	1	JGAF	
Cc1cc(CN2CCC(CO)CC2)ccc1C(=O)Cn1ncc(OCc2ccc(Cl)cn2)cc1=O	169711459	JDNKXBGTCKDJPE-UHFFFAOYSA-N	496.995	3.266	0	1	JGAF	
CCC/C=C\c1ccc(CN2[C@@H](C)C(=O)N(Cc3cn(Cc4ccco4)nn3)CCS2(=O)=O)cc1	195392593	PGXUJKBSFTVXKZ-BPJPHKDRSA-N	497.621	3.295	0	1	JGAF	
CC(C)(O)C(=O)N1CCN(Cc2cnc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3c2)CC1	215848792	KAYMQWUWXUHUGU-UHFFFAOYSA-N	472.549	3.227	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(C(=O)OC)nc3[nH]2)c1	586929812	ARCCSYOPEAYLOX-UHFFFAOYSA-N	471.583	3.432	0	1	JGAF	
CCc1ccc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586937740	TXNHBIKACYUPSE-HXUWFJFHSA-N	465.579	3.240	0	1	JGAF	
CCOC(=O)Cc1ccc2nc(-c3cc(S(=O)(=O)NC[C@H]4CCCO4)ccc3C)[nH]c2c1	586945382	HGNSXOLSCHHCAE-QGZVFWFLSA-N	457.552	3.101	0	1	JGAF	
CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cnncc3[nH]2)cc1	586947787	ADQISQQBTHGMHA-UHFFFAOYSA-N	455.496	3.237	0	1	JGAF	
NS(=O)(=O)c1ccc(F)c(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c1	587141779	WSSZIIBCYGCRIH-UHFFFAOYSA-N	480.930	3.471	0	1	JGAF	
Oc1nc(S)nc2[nH]c(-c3ccc(I)c(I)c3)nc12	587178724	JNFUEVDNKWKCHO-UHFFFAOYSA-N	496.071	3.223	0	1	JGAF	
CCS(=O)(=O)N1CCC[C@@H](C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)C1	587658195	KUQFMDAPEFTIHL-OAHLLOKOSA-N	461.490	3.044	0	1	JGAF	
COc1ccc(N2N=C(C(=O)O)[C@@]3(CC2=O)N[C@H](C)Cc2cc(Br)c(F)cc23)cc1	587767699	JELYKIJRZMEMBL-FIKIJFGZSA-N	476.302	3.204	0	1	JGAF	
O=S(=O)(c1ccc(NC(=S)n2nc3cc2Oc2ccc(F)cc2-3)cc1)N1CCOCC1	587876303	QLIWBXUFYZBRCZ-UHFFFAOYSA-N	460.512	3.061	0	1	JGAF	
CCN1C(=O)[C@H](c2cc(O)n[nH]2)[C@]2(N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2ccccc21	962975941	NLAPCAKUTODOBI-FOMLIJIXSA-N	488.878	3.040	0	1	JGAF	
Cc1ccc(OC(F)F)c([C@@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)n1	963669948	WQLHVNAYHMXFPE-JAXLGGSGSA-N	497.498	3.113	0	1	JGAF	
COc1ccc2c(c1OC)C1(C[C@H]3COC[C@@H](C1)N3C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963777158	NRWTZIDZRACQDE-NNGJEXKRSA-N	489.572	3.141	0	1	JGAF	
O=C(NCCS(=O)(=O)O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1	1772610432	VGLJFBDLVGZAJH-PKNBQFBNSA-N	463.519	3.490	0	1	JGAF	
COc1ccc(Cc2nc(=O)c3c(C)nc([C@@H](CC[C@H](O)c4ccccc4)[C@@H](C)O)n3[nH]2)cc1OC	1772634580	JXGMRVXIFFTDMM-QMMLZNLJSA-N	492.576	3.312	0	1	JGAF	
COc1cc2c(cc1OC[C@H](O)CN1CCN(c3ccccc3Cl)CC1)CO[C@@H](C)C2=O	1857599908	CXKXHWDCFFYPQE-FUHWJXTLSA-N	460.958	3.012	0	1	JGAF	
CC(C)(C)CC(=O)N[C@@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@]21CCC(=O)NCCN1CCOCC1	2356313581	LLAIRUJARUUXLC-ITCWORFJSA-N	479.706	3.103	0	1	JGAF	
CN1C[C@H](NCc2cccc3c2OCO3)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O	2356317720	NGUROTIATBEZLQ-LAUBAEHRSA-N	473.520	3.117	0	1	JGAF	
CC(=O)O[C@@H]1CC(=O)O[C@H]2C[C@@H](CCC(Cl)=CCC=C1C)O[C@H]2[C@@H](O)C=C(C)CC(=O)O	2356544405	OAWOFENLLWPBEQ-SWMXPCKBSA-N	470.946	3.412	0	1	JGAF	
Cn1nc(C(C)(C)C)cc1C(=O)NCC1CCN(C(=O)C(=O)c2cc3ccccc3o2)CC1	199720384	YDKYREBJUZGJAL-UHFFFAOYSA-N	450.539	3.315	0	3	JGAF	
O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F	4053211	PNSMHVNOVZGEBW-GGPKGHCWSA-N	474.330	3.465	0	1	JGAF	
O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCO[C@H](CO)CCn1cc2c2ccccc21	11686336	XIFXMAQLEGCDQV-KRWDZBQOSA-N	455.514	3.335	0	1	JGAF	in-vivo
O=C(O)C[C@H](NC(=O)[C@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cccs2)c1	13803228	ZMNAHKMVEDGEFB-UGKGYDQZSA-N	498.649	3.461	0	1	JGAF	
CN1CCN(C(=O)c2cnn(-c3ccccc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1	20575584	SSEJTBBIOCEFGI-UHFFFAOYSA-N	453.587	3.374	0	1	JGAF	
CC(C)C(=O)N[C@H]1C(=O)[C@]2(CS(=O)(=O)N3CCC4(CCc5ccccc54)CC3)CC[C@H]1C2(C)C	27309288	PRVFBJZTGOTDAN-VHFRWLAGSA-N	486.678	3.442	0	1	JGAF	
CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)NCc4ccccc4)cnc3OC(C)(C)[C@H]2O)cc1	29056318	URNLXSFHVJQJJH-PKTZIBPZSA-N	495.601	3.126	0	1	JGAF	
COCCNC[C@@H](O)CO[C@@H](c1ccncc1)c1cc(C)nc2ccc(Br)cc12	49126334	GYKUYSFRUDSFCS-GCJKJVERSA-N	460.372	3.404	0	1	JGAF	
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1	66074410	RMPYPIAPDZNPBT-RBJSKKJNSA-N	471.557	3.223	0	1	JGAF	
COc1ccc2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)[C@@H](C(N)=O)[C@@H](O)[C@@]21O	66112280	PEYZALCQNKAXMM-ZPSZDYIASA-N	496.357	3.193	0	1	JGAF	
CC(C)c1noc(C2CCN(c3ncnc4c3cnn4-c3ccc(S(C)(=O)=O)cc3)CC2)n1	71296226	BNVFIBOYMRSXMI-UHFFFAOYSA-N	467.555	3.109	0	1	JGAF	
COc1ccc(CCCC(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H](C)CO)cc1OC	82209409	SNSWSRSQIXRJIU-WTIAFYNJSA-N	490.641	3.090	0	1	JGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1	82236022	MHKNJQBGYBXQIV-OWAUWMPXSA-N	498.668	3.201	0	1	JGAF	
CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCCCCC2)CC1	95584999	UXRMZUKATUJUPS-UHFFFAOYSA-N	471.067	3.102	0	1	JGAF	
O=C(NCC1CC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]2N1Cc1ccccc1F	95881739	KHFULICTXBCFCV-RLBRRGQKSA-N	477.580	3.245	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccncc1	95899502	SPCZIFPZIHTQNA-GUAAGHCTSA-N	488.544	3.427	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)Cc2ccccc2OC)C1	104543403	UXUHKOMGIXZDGV-PKTZIBPZSA-N	454.567	3.219	0	1	JGAF	
CNC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(C(F)(F)F)cc4)C3)n2)ccc1F	118592492	XTAYGNQXKUWVPX-UHFFFAOYSA-N	462.407	3.400	0	1	JGAF	
Cc1ncc(-c2nc3c(s2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC3)cn1	169344427	WPHXBTGPLWEWAZ-QKFKETGDSA-N	483.548	3.113	0	1	JGAF	
COc1cc(O)c2c(c1)/C=C\CC(=O)OCCCOCCCOC(=O)CCC[C@H](C)OC2=O	169370589	AIUJGDBCOCPQNG-LYLYKKCESA-N	464.511	3.417	0	1	JGAF	
C[Si](C)(C)CCOC(=O)[C@@H]1[C@@H]2CC(=O)[C@H](c3cc(O)ccc32)[C@@H]1NC(=O)NCc1cccnc1	195289170	SWQYQYHXHSBQDH-PNJWGLBASA-N	481.625	3.306	0	1	JGAF	
CN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(-c4ccoc4)no3)n2)CC1	203008744	SRAPMPXWCRVOPP-UHFFFAOYSA-N	461.530	3.433	0	1	JGAF	
N[C@H]1CC[C@H](Nc2c(C(=O)NCc3ccccn3)nc(Br)c3cccnc23)CC1	254135015	VZXIWXPLEIVOLO-HDJSIYSDSA-N	455.360	3.399	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](C)O)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1	299877826	HYIHSARLSRIGFM-XZUXRINTSA-N	456.583	3.235	0	1	JGAF	
CC(C)(C)c1cccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c12	586956220	ZXQASOZCYZESFV-UHFFFAOYSA-N	461.632	3.173	0	1	JGAF	
COc1cc(Br)c([C@H](N)c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1OC	586975366	NJAPELIPBHOZMY-INIZCTEOSA-N	485.342	3.450	0	1	JGAF	
COC(=O)C(=O)C[C@]1(C(C)C)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	962624706	FVKYQXZUBWRWCB-UUOWRZLLSA-N	461.511	3.119	0	1	JGAF	
O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@@H](c2cccc(OCCCN3CCOCC3)c2)N1	962630036	JHERYSGKSQPBKC-DENIHFKCSA-N	480.483	3.375	0	1	JGAF	
O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@]2(N1)C(=O)Nc1ccc(Br)cc12	962633983	JPDIPWJPXTXTAC-SJCJKPOMSA-N	457.202	3.142	0	1	JGAF	
COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCc1cc(N)nc(N)c1	1772575228	QSBDZINHKSZHIJ-UHFFFAOYSA-N	469.615	3.148	0	1	JGAF	
COC(=O)CC[C@H]1NC(=O)c2cc(OC)c(NC(=O)c3ccc4ccccc4c3)cc2NC1=O	1772577749	MNKHLKWHKYGJIZ-GOSISDBHSA-N	461.474	3.104	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2C[C@H](O)[C@@H](O)C2)c(-c2cncc(F)c2)c1	1772622217	QIDUKMINDWSKNM-OALUTQOASA-N	494.857	3.245	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCCCCCC2)cc1NC(=O)Cc1nnc(O)c2ccccc12	1857585637	ZQSQGRGBMUBDMZ-UHFFFAOYSA-N	484.578	3.480	0	1	JGAF	
CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](O)[C@H](OC(=O)C=C(C)CC(=O)O)C[C@H](C)[C@H]2[C@@]1(C)C(=O)CCO	2356537367	PRBYUWKAOZFGIV-QWEYDDJRSA-N	450.572	3.142	0	1	JGAF	
CC(C)COc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O	13641619	PYDBGKLNGZRKQT-UHFFFAOYSA-N	463.586	3.490	0	1	JGAF	
C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(=O)O	13833052	QHGGFOXLYSDROG-UFBQJBITSA-N	453.539	3.221	0	1	JGAF	
COc1cc(N)c(CCN(C)CCOc2ccc(NS(C)(=O)=O)cc2-n2cccc2)cc1OC	28007111	RWNPCEPOEHUJFT-UHFFFAOYSA-N	488.610	3.002	0	1	JGAF	
COCCNC(=O)C[C@@H]1c2nc(-c3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43553646	HZBJUZYHTSVFFB-WDOULJOOSA-N	458.624	3.378	0	1	JGAF	biogenic
C[C@H](c1ccccc1)N(CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)NC(=O)N1C)C(=O)C(C)(C)C	45317977	OXLJPUYTPSHXLV-CRYYWNKWSA-N	476.577	3.280	0	1	JGAF	
COC(=O)N1CCN(c2ncc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1	71296698	DLCZOOQVYHOLGV-UHFFFAOYSA-N	476.415	3.291	0	1	JGAF	
Cc1cccc(-c2nn(C(=S)Nc3ccc(C(N)=O)cc3)cc2-c2ccc3ncnn3c2)n1	72127790	FQZQPGLOFYFDDO-UHFFFAOYSA-N	454.519	3.307	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1	82197086	HUWDIHVMQKHVBV-IMOQHEMASA-N	464.606	3.291	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c2ccccc2OCc2ccccc2)C1	82198548	YSXSVPDBCZGMQM-WPYKKVEZSA-N	454.567	3.162	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CCc1ccccc1)[C@H](C)CO2	95691568	YLSSHOUFIJNTGO-LZCXECNNSA-N	497.636	3.320	0	1	JGAF	
COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC2CCOCC2)O3)c1	95700333	PQVQCZIPTIKTIK-XMERXJNXSA-N	497.636	3.336	0	1	JGAF	
CCCNC(=O)N1CC2(CCN(C(=O)c3cccnc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO	95865818	SSSGLOAKKQFUMH-QFIPXVFZSA-N	491.592	3.214	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1)NCC1CC1	95900763	HFXZOAOZNJYYEY-YAFQURIPSA-N	469.513	3.380	0	1	JGAF	
COC(=O)N1CCN(c2ccc(NC(=O)Cc3cnc(-c4ccnc(C)c4)c(C)c3)nc2)CC1	116939664	VCHHZXZFRONTDH-UHFFFAOYSA-N	460.538	3.225	0	1	JGAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NC(=O)N3CC(O)C3)no2)cc1C#N	117395262	PKRZAGCYDFJIFC-NRFANRHFSA-N	459.506	3.436	0	1	JGAF	
COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CC(OC)OC	194967590	CNNOGXRSIJEFTP-KONPQCLYSA-N	459.324	3.020	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](C)CO	299887982	ZSFAYVWGMIADLB-NQSCKRDGSA-N	485.650	3.398	0	1	JGAF	
OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4cc5ccccc5o4)ncnc32)[C@@H](O)[C@H]1O	473172422	WNHCOMJIXJADBK-SPAWWWTRSA-N	451.866	3.263	0	1	JGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@H](O)c5cccc(O)c5)[nH]c4c3)cc2)CC1	586887919	AOZBROAANKIEJE-RUZDIDTESA-N	471.561	3.350	0	1	JGAF	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2c(Br)cnc(Br)c2[nH]1	586943907	BVZJNUNXUBIXBG-UHFFFAOYSA-N	464.139	3.101	0	1	JGAF	
O=S(=O)(c1ccc(Cl)c(-c2nc3cc(I)cnc3[nH]2)c1)N1CCC1	586955838	NVUJNKGGJISMGU-UHFFFAOYSA-N	474.711	3.277	0	1	JGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCC(=O)O)(c1ccn(S(=O)(=O)c3ccccc3)c1)O2	587408423	GIDYXNPJFAUMCR-QHCPKHFHSA-N	454.504	3.341	0	1	JGAF	
CCOC(=O)C[C@]1(c2n[nH]c3ccccc23)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962659241	DYEURTCYYSZLHY-CLJLJLNGSA-N	458.518	3.407	0	1	JGAF	
CC(=O)Nc1ccc([C@]2(CCC(=O)O)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1	962659287	DZRQXQQNLIHQOQ-CLJLJLNGSA-N	461.518	3.400	0	1	JGAF	
CC[C@@H]1C=C(C(=O)N[C@]2(C(=O)O)C[C@@H]2CC)[C@@H]2CC[C@@]3(NCCc4ccc(C(=O)N(C)C)cc43)[C@@H]2C1	962927395	QREHRNLSYTUBKW-VCKXDSMWSA-N	493.648	3.481	0	1	JGAF	
Cc1ccc([C@]2(c3cncn3C)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cn1	963151553	SZQIMDCRXYKMHH-ZHRRBRCNSA-N	455.540	3.118	0	1	JGAF	
COc1cc([C@H]2[C@H](c3cccs3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC	1772598267	NVTFNOJXPJWMLH-PMACEKPBSA-N	474.560	3.293	0	1	JGAF	
CC(=O)O[C@H](C[C@@H](O)C(C)(C)O)/C(C)=C/COc1ccc(CCNC(=O)c2ccccc2)cc1	1772614521	JUYRJOFZJVQKKJ-WZHCVHMCSA-N	469.578	3.438	0	1	JGAF	
C[C@H](Nc1c(-c2nc3cc(N4CCOCC4)cc(F)c3[nH]2)c(O)nc2cn(C)nc12)c1ncccn1	1857585642	GLZXNTQZIPGNHO-ZDUSSCGKSA-N	489.515	3.156	0	1	JGAF	
CC1=CC=CC=CC[C@H](C)NC(=O)C=CC=CC=C[C@H](C)[C@H](O)[C@H](O)[C@H](O)C[C@@H](O)C=CC=C1	1857628411	HLJLAUKKXYIBLT-SYVOBVHWSA-N	469.622	3.204	0	1	JGAF	
O[C@@H]1CC[C@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)O[C@@H]1CNCc1ccccc1	2356489325	SSQUQLMJWZOGST-BIYCFNCWSA-N	476.621	3.238	0	1	JGAF	
COc1cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)cc(OC)c1OC	6577067	RAJJMJDIKLMNLV-KRWDZBQOSA-N	471.535	3.052	0	3	JGAF	
CCOC(=O)c1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)c1	6578208	USCLNBSOLGJJGK-IBGZPJMESA-N	453.520	3.203	0	3	JGAF	
CSCC[C@H](c1nnnn1C1CCCCC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1	72135838	OHVHBIMIYFMZPY-OAQYLSRUSA-N	469.659	3.401	0	3	JGAF	
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2CCN(Cc3ccccc3)C[C@H]21	199267314	VXKRCGWPRWUBIN-IZBOUPIGSA-N	486.657	3.163	0	3	JGAF	
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1	4296532	DABIOTXAVASCOQ-HYVJGQCMSA-N	471.941	3.186	0	1	JGAF	
CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N[C@H]4CCC[C@@H](C)[C@H]4C)CC3)cc2C[C@@H]1C	9397077	HGVGEQWWCDXFSL-MIVHDCIWSA-N	475.655	3.326	0	1	JGAF	
Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCCCN3C[C@@H](C)C[C@@H](C)C3)cc1CC2	9441755	JEHXGTBWYZBLAG-KDURUIRLSA-N	481.641	3.270	0	1	JGAF	
CN(C)CCc1c(C(=O)N(C)Cc2ccccc2)[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc12	13557185	FTUZUJWUKMJPND-UHFFFAOYSA-N	489.620	3.417	0	1	JGAF	
CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCC[C@H]2CO)cc1	13588299	IOWWIYCWRORSBJ-NMVJMZGASA-N	487.641	3.405	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1	20728379	KAXYQXJYBHFBFU-UHFFFAOYSA-N	469.651	3.424	0	1	JGAF	
CC[C@@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1	34311413	REZSLGYMLMRBDO-LEWJYISDSA-N	465.516	3.098	0	1	JGAF	
O=C(O)[C@@H](CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1	34801867	CQLFBASNQPHDMA-OAQYLSRUSA-N	467.474	3.406	0	1	JGAF	
CCN(CC)CCOc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1	38256360	OCYHRDYSECYFSR-XMMPIXPASA-N	481.572	3.280	0	1	JGAF	
CNC1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1	45386868	SPDWBQPBSXORQX-UHFFFAOYSA-N	451.329	3.488	0	1	JGAF	
NC(=O)[C@H](CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O	71319455	PJSFXHFHJMXWMG-OAQYLSRUSA-N	469.541	3.037	0	1	JGAF	
NC(=O)[C@@H]1CCCN(c2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccc(F)cc3)n2)C1	82140857	MJDWULXKPYSPLD-GOSISDBHSA-N	465.504	3.096	0	1	JGAF	
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	95636440	IXVMHGVQKLDRKH-LULSYLKISA-N	480.686	3.390	0	1	JGAF	in-vitro
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C	95679511	WIOJQMCBOOJWTC-OSWQYVSFSA-N	487.641	3.268	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(C)=O)C[C@H](C)[C@H](OC)CN(C)C3=O)c1	95687249	XDWOCQWPOHNHHX-YYULODDRSA-N	497.592	3.300	0	1	JGAF	
CN(C)C(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1	95888057	ZEKNTQVZKVDERX-VCOUNFBDSA-N	457.571	3.064	0	1	JGAF	
Cc1nc(NC2=NCC3=C2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)nc(N2CCCC2)n1	96172440	LMNMECHOPPQQGW-GHTZIAJQSA-N	472.597	3.261	0	1	JGAF	
O=C(c1cc(Cl)ccc1-n1nccn1)N1C[C@H]2C[C@H](C1)N(c1ncc3cc(F)ccc3n1)C2	101334691	HVXSUZLOKRFHBC-RDTXWAMCSA-N	463.904	3.354	0	1	JGAF	
NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@@H](Nc4cccc(C(F)(F)F)n4)C1)[C@@H](C3)C2	101371311	ZQNGHWKIWRZPIR-NWDNHODRSA-N	452.477	3.403	0	1	JGAF	
CCc1cc(-c2noc(-c3ccnc(CCC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	103244046	PFJWQQDDQKRIRR-QFIPXVFZSA-N	482.581	3.106	0	1	JGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(CN4CCC(O)CC4)cn3)nc2n1C1CCCC1	117722804	XXGJJMHVZQXBEX-UHFFFAOYSA-N	463.586	3.344	0	1	JGAF	
C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F	148030808	WVCLWQGDFVEDPH-GOSISDBHSA-N	488.563	3.365	0	1	JGAF	
C[C@H]([C@@H](O)CC[C@@H](C)C(=O)O)[C@H]1[C@H](O)C[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	169621734	PMUBYHLOSWGEMF-ROXKGUPJSA-N	466.659	3.446	0	1	JGAF	
CC(C)[C@@H](NC(=O)CCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1	299819783	FPRLELFWIAKJTK-YKSBVNFPSA-N	453.023	3.478	0	1	JGAF	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@H](C)O	299876961	GMQHALKWUAKZMI-WUMKDDEVSA-N	491.588	3.380	0	1	JGAF	
COC(=O)c1cc(Cl)c2[nH]c([C@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)nc2c1	586933449	RYICFNHQBCQOAZ-LJQANCHMSA-N	492.985	3.315	0	1	JGAF	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)c1	587232474	XMMMRHIUUNWDFS-UHFFFAOYSA-N	450.417	3.409	0	1	JGAF	
COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OCC(N)=O	587750386	UCFZKUQVVBVVPM-GIGQVBGESA-N	453.308	3.093	0	1	JGAF	
CCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	587761099	OIYFAMSQCZUQLY-SIFORAMQSA-N	457.340	3.359	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@@H]([C@@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12	587832443	JTZGPOQDWHWBBQ-OTVXSGROSA-N	472.351	3.346	0	1	JGAF	
COC(=O)c1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1	653852966	XJGIAMVUFKIMTL-UHFFFAOYSA-N	476.581	3.163	0	1	JGAF	
CCOc1cc([C@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)cc(Br)c1OCC(=O)O	963028885	QTHICPZEBRDCEX-LRTDBIEQSA-N	475.339	3.454	0	1	JGAF	
Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3C[C@H](O)[C@H](O)C3)cc2)c1	1772603602	AVMNWMSCOPMWAG-WMPKNSHKSA-N	467.587	3.085	0	1	JGAF	
COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCC(N)=O)cc1	1857647671	STNWAGAHKRPYDJ-LEWJYISDSA-N	474.561	3.114	0	1	JGAF	
CC(=CC(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](CC=C[C@H](C)[C@H](C)O)[C@@H](O)[C@@H]1O	2356609698	KKMHFUKZHJOMJL-LEXFGUJNSA-N	484.630	3.381	0	1	JGAF	
Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC[C@@H](C(=O)NCCCN2CCOCC2)C1	4078300	UFURVUSIFJQYLT-HXUWFJFHSA-N	461.006	3.354	0	3	JGAF	
CC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ncccc2C(F)(F)F)CC1	95568483	XGSOVPGCCOGMDG-QGZVFWFLSA-N	475.475	3.121	0	3	JGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)[C@H](C)c1ccccc1	13582989	XUJLDKRDJOXCGL-MZDRXIOOSA-N	459.631	3.423	0	1	JGAF	
N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@@H]1Cc1ccccn1)Cc1cc(F)c(F)cc1F	28968057	XBNTUDIBUCKUAV-ACJLOTCBSA-N	498.431	3.195	0	1	JGAF	
COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1CC[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1	32138436	IHDCOJWTGMPKHS-ANLQSXMXSA-N	474.458	3.105	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1cc2ccccc2[nH]1	35921926	ZEEBNGDATDEKFQ-ZFGGDYGUSA-N	473.529	3.257	0	1	JGAF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccnc5F)C[C@]4(C)[C@@H]3[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	40499327	FVNYHVCYUWRLOS-PPGIGRBUSA-N	495.595	3.098	0	1	JGAF	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C(=O)O)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)C[C@@H](O)[C@@H]1O	43911165	CNZQDBIYNPMPLP-HSKFVDHESA-N	466.615	3.087	0	1	JGAF	
COc1ccc2cc([C@@H](C)C(=O)N3C[C@H](OCc4ccccc4)C[C@@H]3C(=O)NCCO)ccc2c1	82192160	OPSQJKJRWWOVMH-WGURPXDASA-N	476.573	3.247	0	1	JGAF	
CCOC(=O)CCc1nc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[nH]c1=O	82231533	QLTHKCGYENHKLY-UHFFFAOYSA-N	475.471	3.159	0	1	JGAF	
CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95568045	IWVJBRANISMXQG-NYSBEXSLSA-N	488.491	3.126	0	1	JGAF	
C[C@@H](n1cnc2ccc3ncsc3c2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	95581694	GKGVZUKJGPCCGC-XUSGNXJCSA-N	454.462	3.025	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccncc1)CC31CCN(C(=O)C2CC2)CC1	95795952	IFTIBKDNSCXWNO-DEOSSOPVSA-N	474.605	3.401	0	1	JGAF	
CCS(=O)(=O)N1CCC2(CC1)CN(Cc1ccccc1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	95865524	ZIFQHBOWRRSEPI-DEOSSOPVSA-N	497.661	3.419	0	1	JGAF	
COc1ccc(CN2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccccc4Cl)CC[C@@H]32)cc1	95886908	FMGCLGUGILVTAF-HYLPIGKTSA-N	489.012	3.164	0	1	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CCC(F)(F)F)O1)N1CCC(Cc2ccccc2)CC1	95886974	YGBVORFUQJJSMO-UARRHKHWSA-N	498.586	3.420	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1	95902010	CCIDSNZUNACLPU-YTAKYCMFSA-N	465.550	3.167	0	1	JGAF	
CC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)[C@H](N2CCOCC2)C3)c2ccc(F)cc2O1	144409652	MLKLSQWAXXKDES-NHCUHLMSSA-N	468.529	3.445	0	1	JGAF	
COc1cc([C@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O	169687287	WHELBDIVNQHAAJ-HOTGVXAUSA-N	475.251	3.209	0	1	JGAF	
CN1CCN(CCNC(=O)Nc2cccc(-c3ccc4c(c3)sc3c(N)ncnc34)c2)CC1	205460262	CXLPDGYFPSRUKW-UHFFFAOYSA-N	461.595	3.463	0	1	JGAF	
Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)N3CCn4cncc4C3)[nH]c12	205653788	VEXXEUDPAOIDIT-UHFFFAOYSA-N	453.510	3.263	0	1	JGAF	
C[C@@]1(c2sc(C(=O)NCc3cnoc3)cc2Cl)CS(=O)(=O)C2(CCCCC2)C(N)=N1	207747300	VVNBYYFGTMSNLV-SFHVURJKSA-N	471.004	3.023	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3cccc(F)c3F)sc2N)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1	216889878	ZHOFPMKYJUYBTO-BZPMIXESSA-N	466.489	3.173	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)[nH]c2c1	586922573	PVDQEVBJPIWHRW-UHFFFAOYSA-N	461.609	3.099	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)NCc3nc4ccc(CN5CCOCC5)cc4[nH]3)cccc12	586942178	ICUOHDQGNMFFGW-UHFFFAOYSA-N	479.606	3.093	0	1	JGAF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc6nc(O)[nH]c6cc5[nH]4)nc3n2)cn1	587131167	VHVXFGJRGFTNLX-UHFFFAOYSA-N	464.440	3.189	0	1	JGAF	
COc1cc2c3c(c1)O[C@@](Cn1nnn(-c4ccccc4Cl)c1=O)(C(C)(C)C)[C@@H](C2)C3=O	587419853	MSBLZHAWPGQFGU-NPMXOYFQSA-N	454.914	3.324	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)[C@H](C)CN3CCOCC3)c(=O)c3ccccc23)cc1OCC	587668423	AJJNVDJKAIPTSF-GOSISDBHSA-N	465.550	3.469	0	1	JGAF	
Cc1nn(CCC(=O)N2CCOCC2)c(C)c1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587759025	RRLIVMMHZWCPCW-LFVRLGFBSA-N	493.421	3.448	0	1	JGAF	
O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@](c3csc(N4CCNCC4)n3)(C(F)(F)F)N12	962635175	IOEWHMQDTLQOCA-YADHBBJMSA-N	491.539	3.005	0	1	JGAF	
COc1cc(CN(C[C@@H](C)O)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O	1772600426	BYLFTEJATWWSIC-MOPGFXCFSA-N	482.577	3.102	0	1	JGAF	
Nc1ncc([C@@H]2CN[C@H](CO)C2)cc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1	1772655899	SUGIUBLOKMKDJX-BTCOZLQPSA-N	484.959	3.025	0	1	JGAF	
O=S(=O)(NCCCn1ccnc1)c1ccnc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c12	1857534796	ORZWWVCRDQQIBS-UHFFFAOYSA-N	450.446	3.209	0	1	JGAF	
COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCn5cccc5C4)C3)cc2c1	1857585364	SFHTXRWVMBNGJS-DEOSSOPVSA-N	497.599	3.347	0	1	JGAF	
COC(=O)C1=CO[C@H](OC(C)=O)[C@@H]2[C@@H]1Cc1nc(C(=O)OC)cc3c4ccccc4n(c13)[C@@H]2C	2356284214	SEXNFWRGBYINSE-ZBGLJIDYSA-N	464.474	3.302	0	1	JGAF	
C[C@@H]1[C@H](O)CC[C@@H]2C[C@H](CCCCCCC[C@](O)(CNC3(C)CCNCC3)CC(=O)O)C=CN21	2356292349	POHFZKBODZIYAK-XMPCBSOPSA-N	479.706	3.402	0	1	JGAF	
COCCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)Cc3cccnc3)[C@H](O)[C@@H]2[C@@H]1C	2356304650	XCLOXDRXDLHHHR-LFHNPAKQSA-N	459.631	3.021	0	1	JGAF	
CCCC[C@H](CCCO)[C@H](C[C@@H](CCc1ccc(O)c(OC)c1)OC(=O)CNC)OC(C)=O	2356368367	KXTXQVNOHYJWNR-XPNTWCBSSA-N	467.603	3.365	0	1	JGAF	
C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC(=O)[C@@]5(O)C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356479638	XRTVQZVQFIZUBV-ZLCKAHNZSA-N	462.627	3.059	0	1	JGAF	
CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C	2356578408	QKKKHPKVIADWRE-VWNXMTODSA-N	490.604	3.314	0	1	JGAF	
CCOC(=O)[C@]12CCCCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)N1CCOCC1	203464401	UWMDWTDSTYAJKW-AMGIVPHBSA-N	484.593	3.300	0	3	JGAF	
COc1cccc2cc(C(=O)[C@H]3C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccccc3F)oc12	2604199	RONGYSLWPOUHLJ-LEWJYISDSA-N	452.482	3.484	0	1	JGAF	
Cn1c(COc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CC(=O)O)c3ccccc3)ccc21	13473168	MADWRTMMMLKAEZ-UHFFFAOYSA-N	457.490	3.168	0	1	JGAF	
CCCCNC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1	13746906	LKUAPKYGZSSJEK-WDJPJFJCSA-N	454.523	3.182	0	1	JGAF	
NS(=O)(=O)c1ccccc1-c1ccc(C(=O)NCCC(=O)Nc2ccc(Cl)cc2)cc1	28359763	BJVUBCMRIXFEGX-UHFFFAOYSA-N	457.939	3.413	0	1	JGAF	
C[C@H](O[P@](=O)(O)[C@@H](CCc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O	40475147	MEDACFPWUJRLOU-YYWHXJBOSA-N	488.477	3.041	0	1	JGAF	
CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ncc(-c4ccccc4)cn3)CC2)c2ccccc21	40953337	BICHPJZKROOPGI-UHFFFAOYSA-N	463.563	3.489	0	1	JGAF	
CC(C)=CCc1cc(C(=O)Nc2cc3ccc(O[C@H]4OCC[C@@H](O)[C@H]4O)c(C)c3oc2=O)ccc1O	71316839	DKZIENZAVNTLPH-WHCXKFMVSA-N	495.528	3.415	0	1	JGAF	
O=C(/C=C/c1cccn1CCC(CO)CO)NCCCCC1CCN(C(=O)c2ccccc2)CC1	71319280	IRPWNGXJJLSODK-VAWYXSNFSA-N	481.637	3.331	0	1	JGAF	
O=C(N[C@@H]1CCCCNC1=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1	82081298	RTOLMKJHTGHXPO-LEWJYISDSA-N	460.534	3.132	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCOc2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1	82199278	KSAGDDQNGIZFNQ-FYYLOGMGSA-N	470.566	3.299	0	1	JGAF	
O=C(CCc1cccnc1)Nc1c2n(c(=O)n(Cc3ccccc3)c1=O)[C@@H](c1ccccc1)CN2	82209978	IWZYENLTVYGOSM-JOCHJYFZSA-N	467.529	3.040	0	1	JGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1[C@@H](C)CC	82235466	NFXBOCCRUMWNSX-TUACAJSNSA-N	486.657	3.283	0	1	JGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1[C@@H](C)CC	82236007	NGEPNIUYJQLIBK-BPUDTRNYSA-N	486.657	3.201	0	1	JGAF	
C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1	84690871	PIXBQEQXNYTIRX-DLBZAZTESA-N	476.599	3.293	0	1	JGAF	
Cc1ccccc1NC(=O)NCCNC[C@@H](O)COc1ccc(OCCOC2CCCC2)cc1	95603584	BQAXCHFTUKNDET-OAQYLSRUSA-N	471.598	3.484	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95692471	BBRWISDMGXAAHU-HHJKRLRDSA-N	481.593	3.220	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95730498	RIYOKFYBASFFQM-KNPXHDOISA-N	467.566	3.196	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1	95886596	TYKLKFXPLGHACD-LVFSCSRESA-N	474.385	3.051	0	1	JGAF	
O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@H]1CO	95904890	JLBHWNUEZALAQX-ONTIZHBOSA-N	457.481	3.344	0	1	JGAF	
CC(C)ONC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1	117721259	MGAHAPSOWFKZMO-XMMPIXPASA-N	497.555	3.301	0	1	JGAF	
COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1	138298458	DJKZQTVGDQNYPP-UHFFFAOYSA-N	451.508	3.113	0	1	JGAF	
C[C@H]1C[C@@H](N)CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)C1	169699504	JYVGBPLDRFXMJS-RYUDHWBXSA-N	461.542	3.220	0	1	JGAF	
C[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(OC(F)F)cc3)c2)c2cncnc21	169708040	UTCFFXXOLBZOSL-AWEZNQCLSA-N	481.459	3.393	0	1	JGAF	
CCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c1CCNC2=O	205450845	POGAVVFFVOSEJU-UHFFFAOYSA-N	466.559	3.069	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCc5nocc5C4)ncc3F)C2)cc1	261163882	RIWCRFFOACJMSR-MGPUTAFESA-N	466.517	3.021	0	1	JGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1	299887886	ZPCQZJXCOLTWIO-LKUPVBHCSA-N	456.886	3.077	0	1	JGAF	
Cc1ccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1C	586938178	VMXIFUMEKZDYDJ-KRWDZBQOSA-N	455.989	3.287	0	1	JGAF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(Cl)c2[nH]1	586939084	ZFZRXNNIPIJHPU-HNNXBMFYSA-N	462.380	3.324	0	1	JGAF	
CN1C=N[C@H]2[C@H]1C(=O)N(CCCCc1cc3c4c(c(O)ccc4n1)C(=O)c1ccccc1-3)C(=O)N2C	586988820	WZYDSQBQWXIOBC-UKILVPOCSA-N	483.528	3.037	0	1	JGAF	
CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(-n3cnnn3)cc2[nH]1	587141496	RHYLANXINPGFRE-GOSISDBHSA-N	463.926	3.397	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(C(=O)NCCC(=O)O)Oc3ccccc32)N1	587756961	SUNPCASIARLCJF-VERVWZFWSA-N	475.314	3.233	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1	587841201	QNSLRAXHECFAGQ-SZNDQCEHSA-N	483.403	3.407	0	1	JGAF	
COCCNc1nc(SC)ncc1[C@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963141807	KTFBHWCLFIZGKU-KGLIPLIRSA-N	481.600	3.049	0	1	JGAF	
COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4cccn4C)nc3[C@H](C)[C@H]2[C@H]1O	2356312131	BEWLWQLOCVYNSU-BHBCQIOQSA-N	488.654	3.186	0	1	JGAF	
CN1CC[C@@]23c4c5ccc(OC(=O)c6cccnc6)c4O[C@@H]2[C@@H](OC(=O)c2cccnc2)C=C[C@@H]3[C@H]1C5	2356342843	HNDXBGYRMHRUFN-ROJOIWRHSA-N	495.535	3.366	0	1	JGAF	
C[C@@H](CC[C@@H](O)C(C)(C)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356573448	NHPWQASMMFUHIZ-LJUNINIBSA-N	452.676	3.496	0	1	JGAF	
C[C@H](O)CCCCCCCCCCCCC[C@H](CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O	2356825088	HBVOFRPVBQZAOZ-ZUXMJGNMSA-N	462.624	3.126	0	1	JGAF	
CSCC[C@H](c1nnnn1Cc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	72136603	KDYCPGMUHGUAKJ-JOCHJYFZSA-N	463.611	3.496	0	3	JGAF	
CC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21	764905	ZYSKVRHMDUQAOX-GGAORHGYSA-N	493.608	3.069	0	1	JGAF	
Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)c(C)c1	3834134	IAGDKMMVEZAZLT-QFIPXVFZSA-N	470.639	3.044	0	1	JGAF	
CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccccc1	13833757	QDIFXVWJRNFSAW-PKTZIBPZSA-N	481.593	3.150	0	1	JGAF	
CNS(=O)(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1	36348701	WKLJDZJUOKQWCX-UHFFFAOYSA-N	469.523	3.098	0	1	JGAF	
Cc1cc(C2CCN(CCO)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12	40862520	JPXZSYDJAAJFSV-UHFFFAOYSA-N	496.015	3.360	0	1	JGAF	
COc1cc(C(C)C)c(Oc2cnc(NC[C@H](C)O)nc2N)cc1I	40952941	LASOJZQWBVFRTA-JTQLQIEISA-N	458.300	3.380	0	1	JGAF	
O=C(c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O)N1C[C@@H]2CNC[C@@H]2C1	59111235	LOKRPLAURQNSFQ-OYRHEFFESA-N	477.653	3.438	0	1	JGAF	
CCCCCSc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1	66078573	QDMONWYACIIUKC-GRARQNNCSA-N	474.044	3.185	0	1	JGAF	
CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)C1	82193350	UPBVCVMGGLFQOR-HKBOAZHASA-N	483.565	3.205	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O	82197814	CZGIHXSIXLCQQO-QYOOZWMWSA-N	494.632	3.276	0	1	JGAF	
CCOc1ccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1F	84619268	UWGMYBLNCMZZFK-MRXNPFEDSA-N	484.576	3.220	0	1	JGAF	
COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)CC2CC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1	95726203	OPHIOIJWEUOCTC-HHJKRLRDSA-N	488.650	3.473	0	1	JGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)CC1CCOCC1)O2	95735531	BVGZNQUUZDWJPB-KYTVRQNUSA-N	497.636	3.336	0	1	JGAF	
CN(C)CC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1	117302664	XLKTWQRCTAGGFZ-QEIWAGNOSA-N	454.659	3.466	0	1	JGAF	
C[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1cccc(C(F)(F)F)c1	145103131	IOEDDKHKJJGPAR-SOOGHKCXSA-N	472.431	3.071	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	586945209	DDEMIRGVDMXHBE-KRWDZBQOSA-N	494.577	3.055	0	1	JGAF	
CS(=O)(=O)c1cc(N2CCOCC2)ccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587609738	VYMATKPTURJOSV-RCZVLFRGSA-N	481.526	3.335	0	1	JGAF	
COc1cc(C)ccc1Oc1ccc(NC(=O)C[C@@H]2C(=O)N[C@H](c3ccccn3)N[C@@H]2C)cn1	618012758	XHHZAEOEMFYEHG-SDWUMEBZSA-N	461.522	3.337	0	1	JGAF	
O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2cccn2N2C(=O)c3ccccc3C2=O)N1	962964934	KCQIUBLSYQHDAA-HNAYVOBHSA-N	457.820	3.040	0	1	JGAF	
Cc1ccc(-c2cn(Cc3cccc(Br)c3)nn2)cc1C(=O)NCCN1CCOCC1	1857549746	VFDWBUDGOSDSNE-UHFFFAOYSA-N	484.398	3.126	0	1	JGAF	
COc1cc([C@@H]2Oc3ccc(C=CC(=O)NCCc4ccc(O)cc4)cc3O[C@@H]2CO)ccc1O	2356429391	SUSRJKSSWXDFKP-VPUSJEBWSA-N	477.513	3.352	0	1	JGAF	
COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4CC(C)(C)C[C@]4(O)C=C(CO)[C@@]23O)c(C)c1Cl	2356587490	MTMJUSLUGGIJKC-PGRNFWAPSA-N	466.958	3.129	0	1	JGAF	
COc1ccc([C@]2(O)c3c(ccc(C=C[C@]4(C)CC[C@@H](O)C(C)(C)O4)c3O)NC(=O)[C@H]2OC)cc1	2356621912	UTNVYRJWGOKFBF-YVAZPRMJSA-N	483.561	3.326	0	1	JGAF	
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)c2coc(n2)[C@@H](C)NC(=O)c2csc1n2	2356798571	SRBVEPMXRCSCCU-DDIVZENXSA-N	488.595	3.400	0	1	JGAF	
COc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCCN3CCOCC3)C[C@@H]2C(C)C)cc1	2356859493	SVEJVDIBCQAEME-SONWIMMPSA-N	471.642	3.118	0	1	JGAF	
CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1	6549814	XKRBHZWWSRIWNU-INIZCTEOSA-N	458.565	3.257	0	3	JGAF	
COc1ccccc1NC(=O)N1CCC[C@@H](c2nc3n(Cc4ccc(C)cc4)[nH]nc-3c(=O)n2)C1	103950897	LSIYBIBHULTVSL-GOSISDBHSA-N	473.537	3.243	0	3	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)N[C@H]1CCCCNC1=O	771538	HABIBLHSGPJMRG-NGYIFUPDSA-N	465.550	3.361	0	1	JGAF	
CC(=O)Nc1cccc(N2CCN(CC3CCN(S(=O)(=O)CC4CCCCC4)CC3)CC2)c1	13703872	KSDUDINTMMXLNJ-UHFFFAOYSA-N	476.687	3.389	0	1	JGAF	
CCOC(=O)CCCN1C(=O)c2cc(OC)c(OC)cc2[C@H]2C(=O)c3cc4c(cc3[C@H]21)OCO4	26501469	FRFOELQSWLMIQQ-DHIUTWEWSA-N	467.474	3.253	0	1	JGAF	
C[C@@H](O[P@](=O)(O)[C@@H](CCc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O	26939708	MEDACFPWUJRLOU-UIFIKXQLSA-N	488.477	3.041	0	1	JGAF	
CO[C@H]1CC[C@@]23c4cc5c(cc4C(=O)[C@H](CCc4ccc(O)cc4)[C@@H]2C(=O)N(C)[C@H]3C1)OCO5	33833348	IUSCMAAPQPVJOE-KYZOLGBSSA-N	463.530	3.460	0	1	JGAF	biogenic,in-vitro
CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@]2(CCc3ccccc32)C1	38157283	FYMAEAOHOQXTEX-YWEHKCAJSA-N	458.606	3.439	0	1	JGAF	
O=C(O)C[C@H]1Oc2ccc(NC(=O)C3CCN(c4cc(F)c(F)c(F)c4)CC3)cc2NC1=O	40848939	OCBZWZZQHQQOCT-GOSISDBHSA-N	463.412	3.133	0	1	JGAF	
Cc1cc(C(=O)N2CCCOc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C	40914608	AFIOOKUPZYAJQG-QFIPXVFZSA-N	464.566	3.187	0	1	JGAF	
Cc1cccc(CN(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)NC(=O)N2C)C(=O)C(C)(C)C)c1	45260438	MFSKXJKTBJSIFM-MHZLTWQESA-N	476.577	3.027	0	1	JGAF	
COc1cc([C@H]2CC(c3ccc(N(C)C)cc3)=NN2C(=O)COC(C)=O)cc(OC)c1OC	64373349	UQHLRRQVOVGZHW-HXUWFJFHSA-N	455.511	3.019	0	1	JGAF	
C[C@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	64624334	JNMALBXXJSWZQY-JKUZLEDPSA-N	452.676	3.355	0	1	JGAF	in-vitro
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccc(Cl)cc2)[C@H](N)CC3)c1	68245444	LDNOZCUSVDKDHB-FCHUYYIVSA-N	475.014	3.031	0	1	JGAF	
CCCCS(=O)(=O)Nc1cccc(-c2cc(Nc3cc(N4CCN(C)CC4)nc(C)n3)[nH]n2)c1	72178543	WBYNEGUTLZQEPR-UHFFFAOYSA-N	484.630	3.212	0	1	JGAF	
CC(C)[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCCOCCN(C)C	82082540	MXZOUFIWXDRPQN-SFHVURJKSA-N	453.992	3.339	0	1	JGAF	
COc1cc2nc(N3CCC[C@H]3C(=O)OC(C)(C)C)nc(NCCCN3CCCC3=O)c2cc1OC	82131191	BLKQTMVJEQDASO-IBGZPJMESA-N	499.612	3.382	0	1	JGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@@H](C)CC	82165537	RQBQFZZDHQNQMG-APTRMMRNSA-N	486.657	3.120	0	1	JGAF	
O=C(NC1Cc2ccccc2C1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2CC1CC1	95879174	PBWUUYWZDXLUPM-RXIOLPMVSA-N	499.655	3.463	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccccc3)O[C@@H]1CO2	95888323	DTLWBLCPERRRIN-XKCSPQBFSA-N	465.550	3.122	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1	95901753	XBPCNRNKOXKUQA-IFPZXYOKSA-N	464.562	3.169	0	1	JGAF	
CC(C)(C(=O)N[C@@H]1[C@H]2CC[C@@H]1C[C@H](C(=O)O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	100065710	XJQAEHQNLAKSQM-HEBPQOSZSA-N	468.520	3.007	0	1	JGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C(=O)CN5CCC4CC5)cn3)nc2n1C1CCCC1	118588789	YCUZSIPULIEBBG-UHFFFAOYSA-N	488.596	3.198	0	1	JGAF	
CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@H]1Cc1n[nH]c(=O)c2c1CCCC2	167720602	WXJIWKKHPDJXGP-LJQANCHMSA-N	482.581	3.449	0	1	JGAF	
O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(OC[C@@H]3CCCCO3)ccc1-2	220193946	GSXUEMWYKVVFRW-VQTJNVASSA-N	477.517	3.028	0	1	JGAF	
CC1=C(c2ccc3nc(CS(=O)(=O)Nc4ccc(N5CCCCC5)cc4)[nH]c3c2)NNC(=O)C1	586950634	ICANEPPAOFMKQY-UHFFFAOYSA-N	480.594	3.251	0	1	JGAF	
CCOC(=O)c1[nH]c(C)c(C(=O)c2c(C(=O)OCC)[nH]c3ccc(S(C)(=O)=O)cc23)c1C	587651575	WLIQTEWWXYMVPA-UHFFFAOYSA-N	460.508	3.101	0	1	JGAF	
Cc1c(O)ccc2c1[C@]1(C=CN(C[C@@H]3CCCO3)C(=O)[C@H]1Cc1ccc(F)cc1)N[C@H](C(=O)O)C2	963473742	SVKWXPDBNURUEP-JLFWUPFSSA-N	480.536	3.028	0	1	JGAF	
C[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C(F)(F)F)cn3)c2)c2cncc(F)c21	1772607231	WIQHTXCEWFSXNT-LBPRGKRZSA-N	490.417	3.209	0	1	JGAF	
C[C@@H](N[C@H]1CCN(c2ccc(S(=O)(=O)NC(=O)CC(=O)O)cc2)C1)c1cccc2ccccc12	1772632700	AXHVMTMPUJBPQT-MJGOQNOKSA-N	481.574	3.049	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)C(=C(O)OCC)[C@@H]1C(=O)OCC(=O)N[C@@H](C)c1ccccc1	1857743039	DCGYPZVVLZQZKO-QKKBWIMNSA-N	458.511	3.141	0	1	JGAF	
CN1C[C@H](NC(=O)c2nc3ccccc3s2)CCC[C@H](C(=O)N(C)Cc2cccnc2)CC1=O	2356302024	KBWDONJIBYGXJK-RBUKOAKNSA-N	479.606	3.097	0	1	JGAF	
COC(=O)[C@H](CC(=CNC(=O)c1ccccc1)NC(=O)c1ccccc1)NC(=O)c1ccccc1	2356315450	AACGMMSOMRBWNU-QHCPKHFHSA-N	471.513	3.050	0	1	JGAF	
CC[C@H](Cc1ccc(O)c(OC)c1)[C@@H](C[C@H](O)CCc1cc(OC)c(O)c(OC)c1)OCO	2356370999	VUXBCOAUGHSCJA-SFHLNBCPSA-N	464.555	3.411	0	1	JGAF	
COc1ccc([C@H]2[C@H](C(=O)N3CCOCC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1	4035426	JOPKAXIFJPBNNI-YKSBVNFPSA-N	484.549	3.064	0	3	JGAF	
O=C(C[C@@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO	61948525	IGHLVEHMNFDNAF-NYHWKCQXSA-N	496.579	3.240	0	3	JGAF	
COCCNC(=O)[C@H](C)/C=C/[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)OC)cc1	8020602	GNNBEJHIFWEHNA-YXYGQKFTSA-N	454.523	3.396	0	1	JGAF	
COc1cc([C@H]2Oc3c(O)cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)cc3[C@H]2CO)ccc1O	14709115	SFNRHEPTJDJBPD-QKFKETGDSA-N	480.425	3.206	0	1	JGAF	endogenous,in-man
CCN(CC)C(=O)[C@H]1CCCN(C(=O)c2cc(N)c3nc(-c4ccc(Br)o4)nn3c2)C1	26983739	BQRGSPQJKCXBSD-ZDUSSCGKSA-N	489.374	3.055	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@H]2CNC[C@@H](C(=O)NCC3c4ccccc4Oc4ccccc43)C2)cc1	36520222	SOEKUZSTSXYGKH-VQTJNVASSA-N	491.613	3.305	0	1	JGAF	in-vitro
CCCCN1COc2ccc3nc4c(cc3c2C1)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC	40380172	QQYJXYWLBJTKJC-SANMLTNESA-N	461.518	3.032	0	1	JGAF	
N=C(N)c1ccc2nc(-c3sc(-c4nc5ccc(C(=N)N)cc5[nH]4)c4c3OCCO4)[nH]c2c1	40394740	PHLSVFSSMRXGQP-UHFFFAOYSA-N	458.507	3.174	0	1	JGAF	
CCn1c(-c2nonc2N)nc2c(-c3cc4ccccc4s3)ncc(C(=O)N3CC[C@H](N)C3)c21	45302491	OYFRSDLYZSIBTL-ZDUSSCGKSA-N	474.550	3.138	0	1	JGAF	
CC(C)C[C@H](NC(=O)C1CCNCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)COc1ccccc1	60038399	BVWXFQLOQIWGPV-UIOOFZCWSA-N	493.648	3.283	0	1	JGAF	
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CC(=O)N1CCOCC1	64512243	ORAQHOZUILIMLK-UHFFFAOYSA-N	469.542	3.290	0	1	JGAF	
COc1cc2nc(NCCCN3CCCC3=O)nc(NCc3ccc4c(c3)OCO4)c2cc1OC	82119721	ZMVXBRWKBKJOAV-UHFFFAOYSA-N	479.537	3.412	0	1	JGAF	
Cc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)COC/C=C/CCNC2=O	84757842	GBBLFQQTZWGDGP-RXGYCUGNSA-N	479.621	3.074	0	1	JGAF	
O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2cccc(O)c2C(=O)N1CCc1ncc(F)cn1	95555326	LPQIVQULTGLWTO-FQEVSTJZSA-N	490.413	3.276	0	1	JGAF	
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(CCNC(C)=O)c(-c3ccccc3SC)c2)OC1(C)C	95579591	USRKXLZYHVZAKQ-OLKYXYMISA-N	475.607	3.005	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)N(C(C)=O)C[C@@H](C)[C@H](OC)CN(C)C3=O)cc1	95689293	WLFCSTFPAYFGAE-FUMQJTLXSA-N	497.592	3.300	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)c2ccncc2)C[C@@H]1C	95690931	YAZRVZYRDGQLIX-RHGYRFJNSA-N	494.592	3.077	0	1	JGAF	
CO[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@@H](C)CN(C(=O)Nc1ccccc1F)[C@@H](C)CO	95898944	IMMALVOVYMCCKV-SFYKDHMMSA-N	495.617	3.321	0	1	JGAF	
COc1ccc(Oc2cc(NCc3nc4ccccc4[nH]3)nc(N3CCNC(=O)C3)n2)c(Cl)c1	95921317	CWWLCYZCSRQXMN-UHFFFAOYSA-N	479.928	3.356	0	1	JGAF	in-vitro
Cc1cc(C)c(CNC(=O)c2cc(-c3cnn(C)c3)cc(N(C)C3CCOCC3)c2C)c(=O)[nH]1	98186090	HSDSTRDWGSZHND-UHFFFAOYSA-N	463.582	3.246	0	1	JGAF	
CCO/C(O)=C1\C(COCCn2cc(N)nc2O)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	100021935	WMYWIQOLAREHHE-ABDBUPHLSA-N	490.944	3.332	0	1	JGAF	
CSc1cccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C(C)C)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)c1	102152957	XFZMXLPIGXCUJA-SDYYUIKVSA-N	483.634	3.355	0	1	JGAF	
CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1	103251040	COQNCPVGLFUJMF-UHFFFAOYSA-N	452.492	3.151	0	1	JGAF	
COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)CCCSC)c1	149049795	SPBCQAJMWBTXQU-UHFFFAOYSA-N	462.597	3.412	0	1	JGAF	
COc1ccccc1OCCOc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2CCCO2)nc1=O	220113137	VVUYISLTYQNTKG-FQEVSTJZSA-N	464.518	3.491	0	1	JGAF	
CC/C(C)=C/C(=O)O[C@H]1[C@@H](C)C[C@H]2O[C@]1(O)[C@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)/C=C/[C@@H](C)C2=O	238774890	YMEAIOHYSIGDJY-CDPWTVHUSA-N	464.599	3.468	0	1	JGAF	
O=C(C[C@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1	261084074	CFTKIUKLSZSRGT-BVSLBCMMSA-N	458.599	3.465	0	1	JGAF	
Nc1cncc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c1	587254714	WCZOSSLVVIEEQS-UHFFFAOYSA-N	452.457	3.130	0	1	JGAF	
CC12CN3CC(C)(CN(C1)C3c1cccc(N)c1)C21c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962674162	VTWQDNVQDLRERR-PJEWMUOQSA-N	497.643	3.467	0	1	JGAF	
CCOC(=O)C[C@]1(C[C@@H](O)c2ccccc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962970011	QOUGELSUQFOXTP-JKSBSHDWSA-N	453.869	3.489	0	1	JGAF	
C[C@@H]1C[C@H](Nc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccc(Cl)c(F)c2)CC3)CCO1	1772575592	GAEATSLEUUPQFD-OWDMVUQNSA-N	463.941	3.050	0	1	JGAF	
CN(CCO)C(=O)CN1C[C@H]2C=C(c3[nH]c4nccc5c4c3CN(C)c3ccc(F)cc3-5)C[C@@H]2C1	1772585771	SVYDBQFFMPFGQU-QZTJIDSGSA-N	475.568	3.105	0	1	JGAF	
OCc1ccc(-c2ccc(-c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl)cc2)cc1	1772630390	XYGXGIAHMAQHNP-OHUMZHCVSA-N	479.920	3.344	0	1	JGAF	
C[C@]1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)C[C@@H]1F	1772654588	XNWPHEQOESWIQQ-BTYIYWSLSA-N	490.465	3.053	0	1	JGAF	
CN1CCC(Oc2ccc3c4c(c(=O)oc3c2)CN(C(=O)c2ccc(C(=O)O)cc2)CC4)CC1	1857571450	RKXKRGYQCAZNES-UHFFFAOYSA-N	462.502	3.163	0	1	JGAF	
CCN(c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1)S(C)(=O)=O	1857765585	OQGMHMQXQWUJMF-UHFFFAOYSA-N	490.029	3.105	0	1	JGAF	
C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)NC3CC3)c3[nH]c(=Nc4cccc(O)c4)sc3C[C@@H]12	2356309904	XEDOSMWTNFRITL-WJJQBRBUSA-N	471.623	3.098	0	1	JGAF	
C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc(COS(=O)(=O)O)c(C=O)c1O2	2356350116	VFZPWGCJUCFEPY-NPPBVIRDSA-N	468.568	3.431	0	1	JGAF	
CCC=CCC=CCC=CC=CC=C[C@H](SC[C@H](N)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O	2356564044	RWLDHKGRPLNPBN-BDTNDASRSA-N	494.654	3.203	0	1	JGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(Cl)cc2)O1)NCCc1ccccc1	95604031	CXJRMLHIKXWLHJ-LIONHTAISA-N	473.013	3.198	0	3	JGAF	
COC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)CC1	201457802	KZPNMCLLNIAFAB-UPVQGACJSA-N	466.534	3.210	0	3	JGAF	
CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c1	4204607	ZUFRDHFVHRFFJE-JCTONOIOSA-N	465.550	3.361	0	1	JGAF	
O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)c21	4732295	OVWXMGZDGOSAOR-UHFFFAOYSA-N	479.352	3.320	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3C[C@@](c4ccc(F)cc4)(CO3)[C@H]2CCCCOCC(=O)O)cc1	26013742	HUAQBDNZOICOJK-TWVZQSRDSA-N	491.581	3.409	0	1	JGAF	
NC(=O)N1CCC[C@@H](CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1	27989928	ZFMMYZMTTNRMCF-BVZFJXPGSA-N	482.028	3.248	0	1	JGAF	
CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)C[C@H](O)c1cnccn1	28901643	ALDYWKCOIHUPAG-NRFANRHFSA-N	498.008	3.139	0	1	JGAF	
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@@H](CN(C)C)C(N)=O	34800033	JHUDBCRALFDNOD-SFHVURJKSA-N	460.941	3.022	0	1	JGAF	
O=C(NC1CC1)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2	38660068	QUWFBAJQLUHXBF-FQEVSTJZSA-N	472.969	3.147	0	1	JGAF	
C=CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)CC[C@@H]2[C@]1(C)CO	43553772	QVYSOVXUISPPNW-QBBKPINJSA-N	476.589	3.299	0	1	JGAF	biogenic
CO[C@@H]1CC2(CCN(c3ccc(C(=O)NC[C@H](O)c4ccccc4)nn3)CC2)Oc2ccccc21	45347336	RJTHOZRLXMDNHA-LADGPHEKSA-N	474.561	3.449	0	1	JGAF	
Cc1cc(S(C)(=O)=O)ncc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C	73279640	OXQHYPOOQFVCIO-UHFFFAOYSA-N	464.544	3.072	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2cccnc2Oc2ccccc2)C1	82199569	ARPKTKRXWHBZLW-ODGPQVTHSA-N	494.592	3.011	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)c2ccccc2OCc2ccccc2)C1	82219207	YDYGJDKSFPGFPB-UNWVZKJWSA-N	454.567	3.162	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2ccncc2)C[C@@H]1C	95687791	XGJDEMLFYZDHTE-XFAGBWLFSA-N	454.571	3.046	0	1	JGAF	
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]2N1Cc1ccccc1F	95880666	HTRMLXAVNTVEKH-KZKYLIHBSA-N	479.527	3.093	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccn1	95899714	JBEOXSBPJWFIDP-GUAAGHCTSA-N	488.544	3.427	0	1	JGAF	
COc1cccc(C(=O)Nc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1	96271777	ZXZVORLKOGCNCE-UHFFFAOYSA-N	471.311	3.214	0	1	JGAF	
CCCCNC(=O)[C@@H](C)C[C@@H](O)[C@@H](N)C[C@@H](CNC(=O)c1cccc(OCCCOC)c1)C(C)C	145087180	MLNLAFLMEAXSGF-GIALRWNJSA-N	493.689	3.125	0	1	JGAF	
CO[C@H]1CCN(c2ccc3c(c2)OC[C@H]2[C@H](CNC(=O)c4ccc(Cl)s4)OC(=O)N32)C(=O)C1	148978075	GADLEELSQBIXCX-QRTARXTBSA-N	491.953	3.060	0	1	JGAF	
O=S(=O)(N[C@@H]1[C@@H]2CC[C@@H]1Cc1cc(OCCN3CC[C@@H](O)C3)ccc1C2)c1ccc(Cl)s1	169345374	JVXYJXUPEYPPEF-ZLFGVDQTSA-N	497.082	3.319	0	1	JGAF	
COC(=O)[C@H]1[C@@H](c2ccc([Sn](C)(C)C)cc2)C[C@H]2CC[C@@H]1N2CCF	169983041	ANIZYAWAGHCIBL-CHYRLJQLSA-N	454.174	3.311	0	1	JGAF	
C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C	255245068	NHPWQASMMFUHIZ-ZCSNHARLSA-N	452.676	3.496	0	1	JGAF	
CN(C)C(=O)c1ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2c1	586951622	RRGGVGAHLMOMAS-UHFFFAOYSA-N	463.357	3.135	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2[nH]c(C)c(C(=O)OC)c2C)N[C@H](C)Cc2ccc(F)c(Br)c21	587790633	IWXGLSPPICAAJW-STFLBKPXSA-N	495.345	3.230	0	1	JGAF	
Cc1nn(CC(=O)OC(C)C)c(C)c1[C@H]1N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21	962624298	BJHLUFNEZHZVTG-APWZRJJASA-N	455.433	3.038	0	1	JGAF	
CC[C@]1(c2c[nH]c(C(=O)NCCOC)c2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962924959	PFIRRUTXXOICRG-JYFHCDHNSA-N	479.533	3.141	0	1	JGAF	
COc1ccccc1CNC(=O)c1cc([C@]2(C)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c[nH]1	963219130	CTYXCODINDXJML-HOFKKMOUSA-N	470.529	3.364	0	1	JGAF	
CC(C)Cc1cc2c(cc1Cl)OC[C@H](CC(N)=O)N2C(=O)c1ccc2c(c1)NC(=O)CO2	1857570124	MRSXXYFEMRTFDC-HNNXBMFYSA-N	457.914	3.153	0	1	JGAF	
CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H](O)COC)cc21	1857602458	RKGXDZOVFDXVAW-QFIPXVFZSA-N	459.546	3.078	0	1	JGAF	
CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(NS(=O)(=O)C(C)C)cn23)CC1	1857656304	OBKORUKVTDPPDM-UHFFFAOYSA-N	490.029	3.469	0	1	JGAF	
COc1cccc(C(=O)O[C@@H]2CN3Cc4c(cc5c(c4OC)OCO5)[C@@]24C=C[C@H](OC)C[C@H]34)c1	1911576474	JGLSIZXCTVKDFM-OHBSULSQSA-N	465.502	3.069	0	1	JGAF	
O[C@@H]1CC[C@@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)O[C@@H]1CNC1CCCCC1	2356606376	NFXSXIQRBZVBAT-WYMJOSIYSA-N	468.642	3.370	0	1	JGAF	
CN(C)c1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)c3ccc4c(c3)OCO4)n(C)n2)cc1	2356860414	UFCCJUIUBQVSFC-WWPVKYPJSA-N	487.604	3.490	0	1	JGAF	
C[C@@]1(C(=O)NS(=O)(=O)c2cccc(F)c2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1	61904982	CFDWWAQYXQFOCU-NRFANRHFSA-N	464.946	3.397	0	3	JGAF	
O=C1CSc2ccc(C(=O)N3CCC[C@H](C(=O)N4CCN(c5ccc(F)cc5)CC4)C3)cc2N1	203474591	OLYCHESZGAEGRX-SFHVURJKSA-N	482.581	3.071	0	3	JGAF	
CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCN2CCOCC2)cc1	768025	NBXWXMALTCLXCZ-JTHBVZDNSA-N	457.958	3.279	0	1	JGAF	
COc1ccc([C@H]2[C@H](C(=O)NC[C@@H]3CCCO3)CCC(=O)N2c2ccc3c(c2)OCO3)cc1	4142127	OLCUETBBKUZITO-ROKPMTFOSA-N	452.507	3.203	0	1	JGAF	
CCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1C	12469705	YNPPLIYNFYQQRC-KZQPXTEKSA-N	495.620	3.279	0	1	JGAF	
CC1=C(C)[C@H](O)[C@H]2/C=C/C[C@@H](C)C[C@](C)(O)/C=C\[C@H](O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]13	14953928	UMHVFKLUODBPSC-CAKXCXNXSA-N	451.607	3.311	0	1	JGAF	endogenous,in-man
O=C(O)c1cccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3ccc(F)cc3)c2=O)c1	25217895	PTUUEEIXRVQUDE-BEFAXECRSA-N	475.476	3.197	0	1	JGAF	biogenic
Nc1nc(-c2cccc(CN3CCN(c4nccs4)CC3)c2)cc2nc(-c3ccco3)nn12	28103696	QJQRXSCJNQYHEP-UHFFFAOYSA-N	458.551	3.412	0	1	JGAF	
CC[C@@H]1CN2CC[C@@]34OCCO[C@@]3(Nc3ccc(F)c(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC	35075811	VDHVQTLHHZZTMJ-GWNIIIPKSA-N	476.545	3.022	0	1	JGAF	
O=C(O)c1ccccc1N1CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1	64540446	YUYVUYQOYLTECB-UHFFFAOYSA-N	455.380	3.480	0	1	JGAF	
CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H](C(=O)OCCOCCN(C)C)C2)cs1	82069681	XDISAHJACWBIOE-GOSISDBHSA-N	475.611	3.182	0	1	JGAF	
COCON1C(=O)[C@H](Cc2ccccc2)N(Cc2ccccc2)[C@@H]([C@H](O)c2ccc(OC)cc2)C1=O	84705493	BQZWHRGWJOAALT-KKUQBAQOSA-N	490.556	3.115	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C)[C@H](C)CO3)c1	95687960	KASSFFCWQJULDI-RHGYRFJNSA-N	469.582	3.383	0	1	JGAF	
COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)C3=O)cc1	95838532	RMUSSKPHVHOYNI-HYFFOGBASA-N	470.570	3.121	0	1	JGAF	
COc1cccc(NC(=O)C[C@@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)c1	95887974	PTZCLHRRZULPCZ-SSPYTLHUSA-N	493.560	3.453	0	1	JGAF	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NN1C(=O)CC(=O)N(c2ccccc2)C1=S	102951308	CFEFNWUCQQUWEK-LLVKDONJSA-N	452.319	3.342	0	1	JGAF	
COc1cc([C@@H]2CC(c3cccc(O)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC	103197547	DIFHESPXLUWXBE-NRFANRHFSA-N	483.546	3.421	0	1	JGAF	
CC1=C(C(=O)Nc2nncs2)[C@H](c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1	139372906	GBHCOJPBNMRJIK-OAHLLOKOSA-N	469.918	3.091	0	1	JGAF	
CN(C)CCCn1c(NC(=O)c2ccc3cc4n(c3n2)CC(C)(C)CNC4=O)nc2ccccc21	147090971	BYNBSGRVCINSBK-UHFFFAOYSA-N	473.581	3.360	0	1	JGAF	
O=C(O)CCc1ccccc1C[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1c1nc(C(=O)NCCCCCO)co1	169304079	APMBRCHHELJNLE-VXPBHUBDSA-N	456.539	3.088	0	1	JGAF	
CC(C)OC(=O)N[C@H](Cc1ccc(NC(=O)c2cccc(Nc3nc(O)c[nH]3)c2)cc1)C(=O)O	169717976	BIAYEWRLSABXRF-GOSISDBHSA-N	467.482	3.242	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCOC[C@H]4C)ncc3Cl)C2)cc1	261142817	NIXKBAAOLWDJHP-GQIGUUNPSA-N	459.978	3.210	0	1	JGAF	
O=C(Nc1ccccc1)Nc1nc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cs1	587019884	ZDPJAPAWIVFFAN-UHFFFAOYSA-N	498.590	3.275	0	1	JGAF	
COc1cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@]23CC(=O)c2cc(C)cc(N)c2O3)ccc1O	587411432	JETJALYYCLIPFX-LOSJGSFVSA-N	463.442	3.423	0	1	JGAF	
NC(=O)[C@@H]1CCCN1CCOC[C@@H]1[C@H]2CN(c3ncnc4scc(-c5ccccc5)c34)C[C@H]21	653762212	DKNPTUZVJGECMN-PXCRPINLSA-N	463.607	3.007	0	1	JGAF	
CCOC(=O)[C@H](C(C)=O)[C@@H](C(=O)OCC)[C@@]1(C)c2ccsc2CCN1Cc1cccn1C	962394770	BFSVLVNBSPORMU-ZFGGDYGUSA-N	460.596	3.308	0	1	JGAF	
CCOC(=O)[C@@]1(CC(=O)c2cccc(C(F)(F)F)c2)N[C@H](C(=O)O)Cc2cccc(F)c21	962906650	YTTNVKJRZNMDPC-KKSFZXQISA-N	453.388	3.475	0	1	JGAF	
CN1CCN(c2ccc([C@@]3(C)c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)s2)CC1	963136552	GDEQHWHYZHPIDA-NYHFZMIOSA-N	478.640	3.466	0	1	JGAF	
CN1Cc2c(C3=CCN(CC(=O)N4CCC[C@@H]4CO)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21	1772657230	IQDTYCFAMDXAPG-LJQANCHMSA-N	475.568	3.391	0	1	JGAF	
CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)CCc1ccc2c(c1)[C@@H]1C[C@H](N2)[C@H](O)CO1	1857558240	LLPDSVYYHXDFPA-KEZOAJOQSA-N	495.645	3.437	0	1	JGAF	
Cc1cnc(NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@H]4CCCC[C@@H]4C)CC3)s2)nc1	1857572110	IUXMLJCZQUGCQV-PXNSSMCTSA-N	495.657	3.346	0	1	JGAF	
COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(O)n4)[C@@H](Cc4ccccc4)C3)cc2c1	1857589908	KUDIMOZIBBAFHQ-NRFANRHFSA-N	470.529	3.373	0	1	JGAF	
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)COc1ccc2c(C)cc(=O)oc2c1C	2095646	MRJKKKVZPGMNAA-OAQYLSRUSA-N	460.486	3.396	0	1	JGAF	biogenic
O=C1CCCN1CCCN[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21	2492389	CPJCEKIYTYJZBI-QFIPXVFZSA-N	455.599	3.288	0	1	JGAF	
COc1ccc(Br)cc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCOCCO	4206586	JRMIMGGTEBNKJL-AZUAARDMSA-N	497.773	3.328	0	1	JGAF	
CC1=C(C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23[C@H](/C=C/C[C@@H](C)C[C@](C)(O)/C=C\[C@H]3O)[C@@H]1O	13431089	UMHVFKLUODBPSC-YTJPBKDBSA-N	451.607	3.311	0	1	JGAF	in-man
CNC1=Nc2ccc(N(C)Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)c3c(C)ccc1c23	13600952	FJBICWCRPINASV-UHFFFAOYSA-N	464.591	3.417	0	1	JGAF	
COCCN(CCOC)c1nc(C)nc2c1n(C)c(=O)n2-c1ccc(C(C)C)cc1Br	28013576	KIZDYPJUNGZRCV-UHFFFAOYSA-N	492.418	3.413	0	1	JGAF	
CCCO[P@@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)OCC(Cl)(Cl)Cl	28225114	CPCUFRDNXBFDSB-FJZFZPNASA-N	477.665	3.237	0	1	JGAF	
CNc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)nc2c(N3CCN(C)CC3)cc(OC)cc12	28639616	SLPCESKZSKOAHD-UHFFFAOYSA-N	490.608	3.126	0	1	JGAF	
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)C1	59127550	BEFPCHYIIJYUFW-BHDDXSALSA-N	458.647	3.494	0	1	JGAF	
O=C(c1ccc2ccccc2c1)N1CCN[C@@H](CNc2nccc(-n3cnc4ccccc43)n2)C1	84373614	LMBQIENPGDSBEB-QFIPXVFZSA-N	463.545	3.495	0	1	JGAF	
COc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)CN	95592767	PMAIQZWNMVRSBK-DQEYMECFSA-N	491.544	3.490	0	1	JGAF	
Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@H]1CO	95675732	HMAQNEDPCLDOSX-JLSDUUJJSA-N	483.352	3.111	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc2ncc(-c3ccncc3)cc2C1=O	95703076	XEVVMKRQKRWBDJ-IMWIBFENSA-N	480.609	3.402	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccn2)Oc2ncc(-c3ccccc3F)cc2C1=O	95708714	JXFMYOLOVGSNBD-YTZAWJCFSA-N	492.551	3.275	0	1	JGAF	
CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H]1C	95868024	FCICMSAWARGRSK-KHYOSLBOSA-N	487.519	3.320	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1)N1CCCCC1	95884988	CGUGVMTWEUWYIJ-RAVGUYNFSA-N	479.621	3.261	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccc(C)cc3)O[C@@H]1CO2	95891713	FIMRNMPRZBGJLE-UNWVZKJWSA-N	451.523	3.363	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1	95899435	QASCAURSKJYGLB-IQKBUIRBSA-N	450.535	3.126	0	1	JGAF	
CCCc1cn(CC[C@H]2CC[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@H](CO)O2)nn1	95906957	SSPNQURAWOTIHG-GPXOXTDOSA-N	484.622	3.175	0	1	JGAF	
O=c1c(NC[C@@H](O)CO)nc2ccccc2n1[C@@H]1C[C@@H]2CC[C@H](C1)N2C1CCCCCCC1	114765009	BKBGBNKHUNQUQH-CLAROIROSA-N	454.615	3.442	0	1	JGAF	
Cn1ccc(-c2csc([C@H]3CCCN3C(=O)OC3[C@H]4CC5C[C@H]3CC(C(N)=O)(C5)C4)n2)cc1=O	147432130	FIHCFLDPWDMBMW-NYFBYYGJSA-N	482.606	3.463	0	1	JGAF	
O=C(CN1CCOCC1)N[C@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1	166958703	BPXVFKVROGTJKR-QHCPKHFHSA-N	461.566	3.014	0	1	JGAF	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2ccc(Cl)cc2)N2CCC[C@H]32)cc1	169299847	VLGJOAPBJSCFFS-XRXFAXGQSA-N	452.894	3.100	0	1	JGAF	
Cc1ccc2c(c1)C(=O)C(=O)N2C[C@@H](CO)N[C@@H]1C(=O)N(C2CCCCC2)[C@@H]1/C=C/c1ccccc1	169328158	GWWPGURRZFVJLK-HIDZEAPJSA-N	487.600	3.100	0	1	JGAF	
OC[C@@]1(CCc2ccccc2)C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)[C@@H]1O	169365929	AJXMTKLZLXSIHZ-BKADSWKRSA-N	461.602	3.424	0	1	JGAF	
COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@H]1COC(=O)N1	219788488	YMLWKLWJEMXYSP-QGZVFWFLSA-N	475.864	3.238	0	1	JGAF	
O=C(NCCN1C[C@@H]2CC(n3c(=O)[nH]c4ccccc43)C[C@H]2C1)c1ccc(Br)cc1	299820384	BDLFMICJAUCMKZ-IRXDYDNUSA-N	469.383	3.405	0	1	JGAF	
CCOC(=O)C1CCN(C(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1	587580781	DNVLWCVQXMSYHO-SQJMNOBHSA-N	453.491	3.304	0	1	JGAF	
CCc1ccc([C@]2(CN3CCOCC3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1	962970342	GJYCCTWLKFXEGV-XXBNENTESA-N	450.913	3.355	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2cnn(-c3ccccc3)c2C)N[C@H](C)Cc2c(OC)ccc(OC)c21	963629211	ATJIKXSUGPBCPX-DXPJPUQTSA-N	463.534	3.108	0	1	JGAF	
COc1cc2c(cc1OC)[C@H](C(C)(C)S(C)(=O)=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963808236	PNJOPXNCKIORIN-HSZRJFAPSA-N	484.574	3.317	0	1	JGAF	
CC(=O)OCC[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1)c1ccc(O)cc1	2356357218	QJBNGFWCOWNPGH-JWQCQUIFSA-N	476.529	3.250	0	1	JGAF	
CC[C@H](C)C(=O)OCC1=CCCC(C)=C[C@@H]2OC(=O)[C@H](CN3CCCCC3)[C@@H]2[C@@H](O)[C@H]1OC(C)=O	2356450780	JFBIUVKGFWELMB-BFBBIWCXSA-N	491.625	3.179	0	1	JGAF	
CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)OC(C)(C)C	2356664057	FLVRUHXPQCZYOV-ILWGZMRPSA-N	472.630	3.051	0	1	JGAF	
CCCCCC[C@H](O)C=CC(=O)O[C@@H]1[C@H](C)O[C@@]2(C)[C@@H](OC(=O)[C@@H](C)[C@H]2OC(C)=O)[C@H]1C	2356684852	ZLZXAWHFKFHHNF-UNALSWNZSA-N	454.560	3.092	0	1	JGAF	
O=C(C[C@H]1CCNC[C@@H]1Cc1cc(CSc2ccccc2)on1)N1CCN(C2=CC=C[CH]N2)CC1	2356857221	STANFHMVJJACHW-YADHBBJMSA-N	492.669	3.432	0	1	JGAF	
C[C@@H]1COc2cc(Br)ccc2S(=O)(=O)N1Cc1cn(Cc2ccc(F)cc2)nn1	96020644	TUJLMUZMNOWVQZ-CYBMUJFWSA-N	481.347	3.200	0	3	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCN1CCOCC1	770463	FNNJTVKRYXUBMR-GMAHTHKFSA-N	475.948	3.418	0	1	JGAF	
Oc1cc(O)c(-c2c(O)cc(O)c(-c3c(O)cc(O)c(-c4c(O)cc(O)cc4O)c3O)c2O)c(O)c1	14722788	OZBVFMWAUXWMKV-UHFFFAOYSA-N	498.396	3.155	0	1	JGAF	biogenic
COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ncccc5c4)CC3)[C@@H]1CN2	22933269	DDSYDFFJQMGTMM-LVXARBLLSA-N	473.577	3.214	0	1	JGAF	
NC(=O)[C@H](CC1CCCC1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1	26273808	KXIJSGOSJGDZGO-PBXXJUDPSA-N	460.578	3.404	0	1	JGAF	
COC(=O)C1(c2ccccc2)CCN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC1	26495873	YGPKJFYMSVJDNW-UHFFFAOYSA-N	491.009	3.472	0	1	JGAF	
O=C1[C@@H]2[C@H](C(=O)N1CCCCN1CCN(c3ccc(C(F)(F)F)cn3)CC1)[C@@H]1C=C[C@H]2[C@@H]2C=C[C@H]12	28770759	NDNKRBKOMOBGDC-LDAKVKNLSA-N	486.538	3.222	0	1	JGAF	
CC1(C)CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1S(=O)(=O)c1ccccc1	28824493	FRQWGCYGKCXMKM-UHFFFAOYSA-N	465.579	3.206	0	1	JGAF	
O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1cccc(Cl)c1	34801564	QEQLUORAGYDGGJ-NRFANRHFSA-N	476.982	3.418	0	1	JGAF	
CC(C)[C@@H](C(=O)N[C@H]1CCCC[C@H]1C(=O)O)N(C)S(=O)(=O)c1cc(Cl)cc(Cl)c1	36311067	GATBHULWBRMIHA-IKGGRYGDSA-N	465.399	3.398	0	1	JGAF	
CC(C)(C)OC(=O)N1CCN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)CC1	43072310	RPWBURSBZAXMLZ-QFIPXVFZSA-N	483.565	3.309	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CC2CCCC2)CC[C@@H](N[C@H]2CCOC[C@@H]2F)C1	66079468	VXJIPEMFGJBKTM-NXCSYIPGSA-N	463.638	3.290	0	1	JGAF	
O=C(NCc1ccc(-c2nccs2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1	71341622	UPMBREJNUQUXSR-NJDAHSKKSA-N	485.993	3.165	0	1	JGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N(C)CC(=O)N[C@@H]3CCCCNC3=O)co2)cc1	82073693	ANVXHRAOYSKPSR-HXUWFJFHSA-N	470.570	3.158	0	1	JGAF	
COc1cc2nc(N3CCN(c4ccc(F)cc4)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	82130072	CCJCLJSCQVJTFG-FQEVSTJZSA-N	494.571	3.193	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)CN(C)C(=O)c2ccccc2)C1	82219382	OCXQDMQBXPCHAM-QLBJFCOMSA-N	477.605	3.349	0	1	JGAF	
COC1=C(c2ccc(Br)cc2)C(=O)O[C@@H]1[C@@H](O)c1ccc(N2CCOCC2)c(F)c1	95596183	QRFNTIRSUWVPEA-PZJWPPBQSA-N	478.314	3.441	0	1	JGAF	
O=C(NCCCN1CCCC1=O)c1cnc(NCCc2ccccn2)nc1Nc1ccccc1	95596708	ZEXIHRLTNITJNX-UHFFFAOYSA-N	459.554	3.012	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(C)=O)C[C@@H](C)[C@H](OC)CN(C)C3=O)cc1	95689307	WLFCSTFPAYFGAE-QJMRKGMQSA-N	497.592	3.300	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95714044	IKVULUNCDIOLOS-IMVOHGRSSA-N	486.634	3.189	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)C(=O)C1CC1	95714597	UABROSGKGSUHKO-CERCMOPBSA-N	498.645	3.494	0	1	JGAF	
C[C@@H](NC(=O)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CC1)c1ccccc1	95793577	IDKFZZGVLVORTA-OPISNSTKSA-N	487.600	3.193	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1	95888368	PIZROLGKRQBPIO-XKCSPQBFSA-N	465.550	3.236	0	1	JGAF	
COC(=O)CCC(=O)O[C@H](C)C[C@H]1CC[C@@H]([C@@H](C)Cn2cc(-c3cccc(NC(C)=O)c3)nn2)O1	169298610	DSFDJNCRHRERNO-XQLZULMXSA-N	486.569	3.362	0	1	JGAF	
O=C(NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1)c1cccc2[nH]ccc12	169307335	KEHOVJXSIUCPTJ-UHFFFAOYSA-N	452.478	3.394	0	1	JGAF	
O=C([C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CC[C@H](O)C1	207231558	LQIBJJFNGPQCHH-YPMHNXCESA-N	467.576	3.036	0	1	JGAF	
C=CC(=O)Nc1cccc(-n2c(=O)n(C3CCOCC3)c3cnc(Nc4ccc(OC)nc4)nc32)c1	212119945	RDLKMVRGFAVLMM-UHFFFAOYSA-N	487.520	3.205	0	1	JGAF	
O=C(CN1Cc2ccccc2C1=O)NC1CCN(Cc2ccc(I)cc2)CC1	473093317	TUOYEILCEUUAJC-UHFFFAOYSA-N	489.357	3.028	0	1	JGAF	
COc1ccc(C2=NN(C(C)=O)[C@H](c3c(C)nn(-c4ccc(S(N)(=O)=O)cc4)c3Cl)C2)cc1	474609038	NXBWJJHYCRESQC-FQEVSTJZSA-N	487.969	3.188	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(S(=O)(=O)N3CCOCC3)c2)N1	587843031	XXBAHEKUXZBYGO-QKKBWIMNSA-N	483.403	3.407	0	1	JGAF	
CCOC(=O)C(=O)C[C@]1(c2cccc(C(F)(F)F)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21	962898815	MOZKHHHDCRRRCY-LAUBAEHRSA-N	453.388	3.209	0	1	JGAF	
O=C(O)c1cccc2c1CCN[C@@H]2c1c(N2CCN(c3ccccc3F)CC2)nc2ccccn2c1=O	963136069	XPGRWIZBHAGEKY-VWLOTQADSA-N	499.546	3.094	0	1	JGAF	
N[C@H](CS[C@H](C=CC=CC=CCC=CCCCCCO)[C@@H](O)CCCC(=O)O)C(=O)O	2356305734	BJRMBXPQAMDCMG-QHAWAJNXSA-N	455.617	3.284	0	1	JGAF	
O=C1Nc2ccc(C=Cc3ccccc3)cc2C(=O)N2CC[C@H](NS(=O)(=O)c3cccs3)[C@H]12	2356308916	JDBUXBVIMFLLBY-RBBKRZOGSA-N	479.583	3.432	0	1	JGAF	
C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@H](C)[C@@H]2[C@H]1O	2356319865	MDPLNLJDKUPMJM-ONQSMVHSSA-N	456.627	3.032	0	1	JGAF	
OC[C@@H]1[C@H](O)C[C@@H](NCc2ccccn2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1	2356363382	ITZMKBRAKCOIDG-CIAFKFPVSA-N	458.484	3.248	0	1	JGAF	
CC[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)CC[C@H]1CC(=O)NCc1ccc(OC)cc1	2356861294	UHMYRKQGKCEUGK-UXHICEINSA-N	460.596	3.447	0	1	JGAF	
COc1ccc(C2=Nc3ccccc3NC(=O)[C@H]2N(Cc2ccccc2)C(=O)C2=NNC(=O)CC2)cc1	102910214	FTUSWAOYRFEODH-SANMLTNESA-N	495.539	3.432	0	3	JGAF	
COc1cc(Br)c(-c2onc(-c3ccccc3F)c2C(=O)NC[C@H](O)CO)cc1OC	775425	IMMHAWWTQPTNRE-NSHDSACASA-N	495.301	3.010	0	1	JGAF	
COc1ccc(CC(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCN(c4ccccc4)CC3)C2)cc1	12481355	WHNIWBPXUJRTSI-ZEQRLZLVSA-N	479.621	3.389	0	1	JGAF	biogenic
CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O)C(=O)O	15957202	ICUZXKFJBKMEIZ-UNVFRBQDSA-N	482.581	3.234	0	1	JGAF	biogenic
COc1cc(N(C)CCCNC(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)c2nc(C(C)(C)C)ccc2c1	28641221	MVMGWDAFJNBSDF-LJQANCHMSA-N	482.585	3.085	0	1	JGAF	
COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2OC)CN1Cc1ccc(C(F)(F)F)cc1	53199536	AASUPCPQZRIVJJ-APWZRJJASA-N	466.456	3.269	0	1	JGAF	
O=C(NCCO)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1	82192371	YHODNIDKPJMXCK-IZZNHLLZSA-N	488.584	3.103	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O	82212203	KHDMABCXGMKWKC-YCAMKHIRSA-N	472.626	3.224	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1ccccc1OC	82213949	MHNANIWYPMHXLE-BFERJREZSA-N	452.551	3.473	0	1	JGAF	
O=C1NC[C@@H]2c3c(cccc31)CCN2C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F	95582886	LWIZMEPNSZKHGD-HSZRJFAPSA-N	468.488	3.136	0	1	JGAF	
Cc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)O)O[C@H]1CO2	95889266	URAYWVCNRSIXCX-BSIFCXSSSA-N	453.495	3.494	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Cc4cccs4)cc3C(=O)N2C)O1	95891608	OTQDEBLEGXOUAD-PIPMEXSNSA-N	485.606	3.226	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3cccc(F)c3)O[C@@H]1CO2	95891920	SNQSEQDUDNKDSH-KAGYGMCKSA-N	484.528	3.377	0	1	JGAF	
CCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@H]2[C@H](CO)O1	95899848	HBXIWMAFECUACR-UYLMIGBBSA-N	469.538	3.250	0	1	JGAF	
CC(=O)N1CCN(c2nc(Nc3ccccc3)nc(Oc3cc(=O)oc4ccccc34)n2)CC1	103219511	BWKCJVVDXNNZOQ-UHFFFAOYSA-N	458.478	3.182	0	1	JGAF	
O=C1CC[C@H](N2Cc3cc(CNC(=O)Nc4c(Cl)cccc4Cl)ccc3C2=O)C(=O)N1	116083947	AAOMGRBYWFVYQE-INIZCTEOSA-N	461.305	3.076	0	1	JGAF	
C[C@@]12C[C@@H]3O[C@H](O)[C@]4(C)CC[C@@]3(CC1=CC[C@@H]1[C@@]3(C)C[C@@H](O)[C@@H](O)C(CO)(CO)[C@@H]3CC[C@]12C)C4	146542770	IXXYZXGNMUHRMW-XEIMZDSMSA-N	490.681	3.146	0	1	JGAF	
Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCN2CCN(C)CC2)cc1Cl	199947076	YOJJQIDWBPPINE-UHFFFAOYSA-N	488.485	3.349	0	1	JGAF	
CC(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CC[C@@H](COC(=O)OC[C@@H]2C[C@]3(CO3)CC(C)(C)O2)CC1	299807037	MBDKAVFPSHLNRP-RKCCECMZSA-N	467.559	3.049	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3	586946416	QAUDMWNEMPUMHU-GFCCVEGCSA-N	451.451	3.317	0	1	JGAF	
COC(=O)c1cc(O)cc(O)c1[C@]1(c2c(O)cc(C)cc2O)CC(=O)c2cc(C)cc(N)c2O1	587400759	SUEGNCKLWZLAEZ-VWLOTQADSA-N	465.458	3.404	0	1	JGAF	
COc1cc2c3c(c1)O[C@](Cn1nnn(-c4ccccc4Cl)c1=O)(C(C)(C)C)[C@@H](C2)C3=O	587419855	MSBLZHAWPGQFGU-WNSKOXEYSA-N	454.914	3.324	0	1	JGAF	
O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)n1ncc2ccc(Cl)cc2c1=O	587654669	MUTNZOFQVMDCBN-CQSZACIVSA-N	466.346	3.444	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(C(=O)NCCC(=O)O)Oc3ccccc32)N1	587753261	GWYPGERRYIREOM-YTEVENLXSA-N	475.314	3.233	0	1	JGAF	
COc1cccc(-c2noc(C3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)n2)c1	653757208	WVSZGCKFLPWZAL-RUZDIDTESA-N	496.518	3.382	0	1	JGAF	
CN1CCN(CC(=O)N2CC3[C@H](c4ccccc4)CC(N(C)C)(C[C@H]3c3ccccc3)C2)CC1	653890221	CWYNMWKJWDYMTK-HFBGJGPYSA-N	460.666	3.354	0	1	JGAF	
Oc1ncc(F)c(N(Cc2ccc(Cl)cc2)C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)n1	1857753782	XEDPTKAURCYDFP-QFIPXVFZSA-N	490.873	3.439	0	1	JGAF	
COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(=NCCc4ccccn4)[nH]c3[C@H](C)[C@@H]2[C@@H]1O	2356322146	ZJGPUMVPBWSCQL-CYQCHPCFSA-N	486.682	3.066	0	1	JGAF	
CCCS(=O)(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)NC3CC3)[C@H](O)[C@@H]1[C@@H]2C	2356823008	GHXWUKLYMSNODL-AUSPENJGSA-N	469.673	3.263	0	1	JGAF	
C[C@H](O)CCCCCCCCCCCCC[C@H](CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O	2356825087	HBVOFRPVBQZAOZ-XUOWHRJCSA-N	462.624	3.126	0	1	JGAF	
O=C(NC1CC1)c1cccc2c1C(=O)c1ccc(N3CCC(N4CCCCC4)CC3)cc1S2(=O)=O	61921098	MLDJSUWRPFDYSU-UHFFFAOYSA-N	493.629	3.411	0	3	JGAF	
Cc1c(NC(=O)C2=CNN3C2=N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)c(=O)n(-c2ccccc2)n1C	104035868	DMILWTZJKNSKOG-AEFFLSMTSA-N	486.454	3.194	0	3	JGAF	
COc1cc([C@@H]2Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3O[C@H]2CO)ccc1O	1630833	OJUFMXZXXZASBJ-GMAHTHKFSA-N	464.426	3.459	0	1	JGAF	biogenic
COCCCN(C(=O)c1ccc(C)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21	2492715	LFECJJXPNRAUPL-DEOSSOPVSA-N	493.604	3.478	0	1	JGAF	
C[C@@H](OC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1	6002600	KINRVHBIGXTTKF-WBVHZDCISA-N	451.516	3.287	0	1	JGAF	
CCOC(=O)c1ccccc1NC(=O)CSc1ncc(CO)n1Cc1ccc(OC)cc1	10336460	JOVWDLDKLXWZJC-UHFFFAOYSA-N	455.536	3.340	0	1	JGAF	
O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCN1CC=C(c2c[nH]c3ccccc23)CC1	28529482	MVDIHPTYPOOXGQ-ZDXQCDESSA-N	467.639	3.099	0	1	JGAF	
O=C(N[C@@H](C(=O)N1CCC(CN2CCC[C@@H]2CO)CC1)c1ccccc1)c1ccc2cc[nH]c2c1	28957255	XTSZQMFNQCTYNK-AOYPEHQESA-N	474.605	3.334	0	1	JGAF	
C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	40164268	NHPWQASMMFUHIZ-JRGQBWCSSA-N	452.676	3.496	0	1	JGAF	endogenous,in-man
Cn1cc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)nn1	40939010	HLFJDXYWHBEFOS-UHFFFAOYSA-N	486.425	3.123	0	1	JGAF	
CC(C)CNc1nc(N2CCN(Cc3ccccc3)CC2)ncc1C(=O)NCc1cccnc1	72114763	WGVJYHYDVDOLQK-UHFFFAOYSA-N	459.598	3.192	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2F)N(C(=O)CP(=O)(OCC)OCC)C1	82198728	NTYXIZIWMPYKSM-UYAOXDASSA-N	472.494	3.494	0	1	JGAF	
CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)c(F)c1	95578545	ACYVWONXYYNPDK-WRWLIDTKSA-N	475.996	3.240	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccncc1)CC31CN(C(=O)C2CCC2)C1	95665835	IHEKSZMIXTUSNE-HSZRJFAPSA-N	460.578	3.011	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccn1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95680792	CTWNRTLHJUTSKJ-YDIMBITNSA-N	496.608	3.467	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@H](C)N(C)C[C@H]1C	95688149	GQIOCIZGVGBONP-MSYCTHLASA-N	489.638	3.232	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95689797	AWPMFDCDNKJCST-OJLQRUNKSA-N	485.556	3.431	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1	95833275	SHCPZPIFVBYPHZ-HOIFWPIMSA-N	472.561	3.276	0	1	JGAF	
CCCNC(=O)N1CC2(CCN(C(=O)CC3CC3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	95865753	QTNAPGVLCYQOBA-QFIPXVFZSA-N	482.625	3.316	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95892269	ZFHJCXHZQGMPIN-AQKFKSFVSA-N	487.503	3.124	0	1	JGAF	
C[C@@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1	95901671	ISBRQPNQXSURAN-DPQCAWRDSA-N	494.588	3.314	0	1	JGAF	
CC(C)[C@@H](NC(=O)[C@H]1CC[C@@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1	96272215	WIHIXSCKSFSENF-CDNOPDGFSA-N	451.007	3.088	0	1	JGAF	
Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2Br)cc1	98082528	ZVAPFIAAXABFGB-UHFFFAOYSA-N	485.363	3.209	0	1	JGAF	
CCN1C(=O)c2cccc3c(S(=O)(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)ccc1c23	169308097	SUWMJYQWQJBQFS-UHFFFAOYSA-N	459.568	3.498	0	1	JGAF	
CC1(C)CNC(=O)c2ccc(-c3cc(-c4ccc(S(=O)(=O)NC5CC5)cc4)cnc3N)cc21	205117683	XIGRRNPUYCNXKM-UHFFFAOYSA-N	462.575	3.460	0	1	JGAF	
CCc1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)N5CCOCC5)C4)n3)c2c1	299835542	XDWFPMYDUVZMPZ-DLBZAZTESA-N	467.549	3.486	0	1	JGAF	
CC1(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@@]2(C)C(=O)C[C@H]1O	299873151	YDVKLIWOUGSPJK-XKDCJNINSA-N	458.551	3.185	0	1	JGAF	
CC[C@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1	299880446	MHKNJQBGYBXQIV-PNTFMKQHSA-N	498.668	3.201	0	1	JGAF	
CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1	587203950	QZXOJDFKZGXYBE-UHFFFAOYSA-N	485.566	3.101	0	1	JGAF	
Nc1cccc2c1OC(c1nn[nH]n1)=C[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587345383	IXOWHVSVFMWFCX-YKSBVNFPSA-N	457.421	3.315	0	1	JGAF	
CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1	587584364	XDMGBEJSBZWLOB-LYAKXMMSSA-N	482.533	3.486	0	1	JGAF	
O=C(O)CCCNS(=O)(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587610509	YAEAPEILMOKZKI-URXFXBBRSA-N	483.498	3.238	0	1	JGAF	
CCOC(=O)c1c(C(=O)OCC)c(OCC)n(-c2c[nH]cc(Br)c2=O)c1OCC	587942302	VNCBYPJPQUXMBH-UHFFFAOYSA-N	471.304	3.079	0	1	JGAF	
O=C(O)C[C@@H](C(=O)O)c1cc(O)n(Cc2nc3ccccc3n2Cc2cccc(F)c2)c1O	587945548	MYNHQLHWFMVTOK-MRXNPFEDSA-N	453.426	3.128	0	1	JGAF	
CN1CCN(Cc2ccccc2[C@]2(C3CC3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)CC1	963227927	HNUJHPZTPCEBKS-XCZPVHLTSA-N	456.590	3.235	0	1	JGAF	
NC[C@@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncc(F)c2)C[C@@H]1O	1772623153	TTYAYOHWYHDSHW-QRWLVFNGSA-N	491.445	3.189	0	1	JGAF	
C=CC(=O)Nc1ccccc1[C@H]1CCNc2c(C(N)=O)c(-c3ccc(OCCOC)cc3)nn21	1772641441	HDOYBSYHRJWGJH-HXUWFJFHSA-N	461.522	3.204	0	1	JGAF	
O=C(NCCc1cnc[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F	1857744023	YRXSFTWVLJOCAJ-PXNSSMCTSA-N	466.513	3.022	0	1	JGAF	
C[C@@H](CC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356863922	UTTMPNQHQIRCGZ-AFAXMTHHSA-N	485.687	3.007	0	1	JGAF	
O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)NC[C@H]2CCCO2)ccc1F	3024372	OXAPGLJKRASXGA-CQSZACIVSA-N	457.321	3.298	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3S(=O)(=O)c1ccc(C)cc1	13681395	HONZOYANONDYOS-MZKRTTBSSA-N	456.564	3.064	0	1	JGAF	
COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)NCC(C)C)cc1	13746908	APOZKNXGGZDGHF-WDJPJFJCSA-N	454.523	3.037	0	1	JGAF	
CC[C@@H]1CN2CCc3cc(O)c(OC)cc3[C@@H]2C[C@@H]1C[C@@]1(O)NCCc2cc(O)c(OC)cc21	15150985	IIFHKWNCTVOSKL-NDNLTPMCSA-N	468.594	3.441	0	1	JGAF	biogenic
O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1ccc2c(c1)OCO2	40424099	VAQBHSMWSNHMBG-UHFFFAOYSA-N	461.547	3.449	0	1	JGAF	
CC(=O)N[C@@H](CN1CC(N(C)C2CCN(C(=O)c3c(C)cccc3C)CC2)C1)c1ccccc1	40865316	WFUZHQNFLWNSMW-SANMLTNESA-N	462.638	3.401	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c2ccccc2OCc2ccccc2)C1	82198547	YSXSVPDBCZGMQM-IEIRFRATSA-N	454.567	3.162	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(Cc2cncnc2)C[C@H]1C	95686959	IRNPCFDVIGIBFB-IECBHUPTSA-N	498.628	3.013	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCC(F)(F)F)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95692031	KMNKNOWYKUKVAH-GUXCAODWSA-N	489.535	3.030	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95733694	OYGLGTZFOSPOAJ-LJKZUOHJSA-N	459.612	3.015	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(CC2CC2)C1	95865902	ALZONIXCZGJBAP-HSZRJFAPSA-N	463.553	3.479	0	1	JGAF	
C/C=C/c1ccc([C@@H]2[C@H](CO)N3CCCCN(S(=O)(=O)c4ccc(OC)cc4)C[C@@H]23)cc1	95877090	YCMWBXHYJYTYML-IXBUHVRKSA-N	456.608	3.342	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccnc1	95899959	KHTXJSOYOADPSJ-GUAAGHCTSA-N	488.544	3.427	0	1	JGAF	
CCn1cc(C(=O)Nc2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21	96905722	ILKFUXARGZHQDZ-AWEZNQCLSA-N	456.493	3.359	0	1	JGAF	
CC(C)CN(Cc1cc(F)c2c(c1)OCCCO2)C(=O)[C@H]1CN(Cc2ccccc2)CCN1	114100296	VRABPJUSIDKFQP-HSZRJFAPSA-N	455.574	3.446	0	1	JGAF	
CS(=O)(=O)NCCNc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O	114709664	ZCWCPBQLVTXBFC-UHFFFAOYSA-N	475.659	3.107	0	1	JGAF	
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)C[C@@H](C)S3)cc1	206068176	ZQHKBHLGJODSHP-RQQLOCOASA-N	465.011	3.045	0	1	JGAF	
COC(=O)c1cccc(COc2ccc3c(c2)CCn2c-3cc(OC[C@H]3CCCO3)nc2=O)c1	219959217	GBRTVQYLSDTMQQ-OAQYLSRUSA-N	462.502	3.390	0	1	JGAF	
COc1cc(C(F)(F)F)ccc1N1C(=O)COc2cc(S(=O)(=O)Nc3ncns3)ccc21	220210400	RNORUZITXCMHHW-UHFFFAOYSA-N	486.453	3.423	0	1	JGAF	
C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2cccc(OCC(F)(F)F)c2)no1	226110661	QSGYHXIUNUAHLH-ZOWXZIJZSA-N	494.430	3.347	0	1	JGAF	
CC[C@H](C)[C@H](NC(=O)O[C@@H]1C(=O)c2ccc(OC)cc2O[C@H]1c1ccc2c(c1)OCO2)C(=O)OC	254045231	HHKOLZVBIBQRSZ-CUXOTJIUSA-N	485.489	3.423	0	1	JGAF	
CC1(C[S@](=O)CCOC(=O)Nc2ccc3sc4c(c3c2)SCCNC4=O)COC1	299829507	KAJRTBVVDQITOF-GDLZYMKVSA-N	454.595	3.071	0	1	JGAF	
CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc3c(cc2[nH]1)OCC(=O)N3	586937597	QQVQNJPJQJPJAL-AWEZNQCLSA-N	460.581	3.283	0	1	JGAF	
Cc1c(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cnn1-c1ccc(Cl)cc1	587076295	VAIAKGWMZLXMHM-UHFFFAOYSA-N	464.957	3.128	0	1	JGAF	
COC(=O)c1cc(I)c([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[nH]1	587428650	PMURUOPGCJDGCG-MGNBDDOMSA-N	453.232	3.077	0	1	JGAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(S(=O)(=O)N2CCOCC2)cn1	587867244	YKZAHGUTCMNYAR-UHFFFAOYSA-N	482.484	3.373	0	1	JGAF	
NN1C(=O)c2cccc3c([C@@]4(c5ccccc5)N[C@H](C(=O)O)Cc5cccc(F)c54)ccc(c23)C1=O	962905194	YSJLPVACLWCIAF-RBISFHTESA-N	481.483	3.339	0	1	JGAF	
Cc1ccc2nc(N3CCC(C)CC3)c([C@@H]3N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)c(=O)n2c1	963230159	LQHINGWMSYURPI-RCZVLFRGSA-N	483.572	3.476	0	1	JGAF	
CNC(=O)N[C@@H]1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1	1857568203	WRCCRXPRVNTKIR-MRXNPFEDSA-N	491.621	3.180	0	1	JGAF	
C[C@]12CC[C@@H](OC(=O)Nc3ccccc3)[C@](C)(CO)[C@H]1CC[C@H](O)[C@H]2CC(=O)N1CCOCC1	2356761539	NJBYXQCXAWUUBT-XFUTVQKMSA-N	474.598	3.038	0	1	JGAF	
CNC(=N)N[C@@H]1CCC[C@@H]2CC[C@H]([C@H](O)C[C@@H](CCc3ccc(O)c(OC)c3)OC(C)=O)C[C@H]21	2356777921	HOPPGXHNKOVFBD-RQOGSKLQSA-N	475.630	3.345	0	1	JGAF	
CC(C)(CC(=O)O)CC(=O)N[C@@H]1C[C@H]2C(=O)Nc3ccc(C=Cc4ccc(O)cc4)cc3C(=O)N2C1	2356854160	RMAWSHKVGCVKQU-GCJKJVERSA-N	491.544	3.105	0	1	JGAF	
CC(C)C[C@@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CC=C(c2ccccc2)CC1	6577052	LOEOQRCXTTWFGW-OAQYLSRUSA-N	483.590	3.140	0	3	JGAF	
Cc1ccc2c(c1)NC(=O)[C@H](CC(=O)NCCCN1CCN(c3cc(C)ccc3C)CC1)O2	6577578	NIQATHJCBKDUBY-DEOSSOPVSA-N	450.583	3.030	0	3	JGAF	
C[C@H]1CN(C(=O)COc2ccc(Cl)cc2CS(=O)(=O)O)[C@H](C)CN1Cc1ccc(F)cc1	3990587	LODQAVBQKGQCJA-JKSUJKDBSA-N	484.977	3.367	0	1	JGAF	
NCCCCCCNC(=O)CN1CCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O	13588640	MSWVRXJZRACKRQ-DEOSSOPVSA-N	464.610	3.100	0	1	JGAF	
CC(C)(C)c1cccc(Nc2nc(Nc3cccc(OCC(=O)NC[C@@H](O)CO)c3)ncc2F)c1	34607999	ZQJGETXNXYGOOE-LJQANCHMSA-N	483.544	3.249	0	1	JGAF	
CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@@H]1CC[C@H](C(=O)OC)C1	73223172	HZKCDCAKMOYYJQ-OLZOCXBDSA-N	459.499	3.154	0	1	JGAF	
COc1cc2nc(N3CCN(C)CC3)nc(NCCc3cccc(OC)c3OC)c2cc1OC	82130042	FSMAXSHYGAWHRX-UHFFFAOYSA-N	467.570	3.071	0	1	JGAF	
COc1cccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)[C@@H](c2ccccc2)CN3)c1	82213065	FFOAVCOZFAAHEI-JOCHJYFZSA-N	455.518	3.089	0	1	JGAF	
Cc1cc(C)c(Nc2nc(N)nc(NC3CCN(Cc4ccc(C(N)=O)cc4)CC3)n2)c(C)c1	84668966	FOXORXDCTMBXID-UHFFFAOYSA-N	460.586	3.298	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCCC2=O)CC3)c1	88261058	QRQNFGXMKCGVEU-RPWUZVMVSA-N	478.618	3.162	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCOCC2)[C@@H](CO)N3)c1	95877875	MQTHPSMBBORNSM-NQHRYMMQSA-N	463.578	3.158	0	1	JGAF	
COc1cccc(NC(=O)C[C@@H]2CC[C@@H]3[C@@H](COc4ccc(NC(C)=O)cc4C(=O)N3C)O2)c1	95888377	SHORXKAHAPWGHI-XKCSPQBFSA-N	467.522	3.063	0	1	JGAF	
Nc1nc([C@H]2C[C@@H]3CC[C@H](C2)N3C(=O)CO)cn2c(-c3ccc(-c4ccccc4)nc3)cnc12	103145863	XRWVHPKHEAIWOF-OWZKRDHZSA-N	454.534	3.270	0	1	JGAF	
CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OCC(C)(C)O)cc3)c2C#N)ccn1	140290873	XQOOPCOOQAMMQP-UHFFFAOYSA-N	488.573	3.271	0	1	JGAF	
O=C(O)CC[C@H](NC(=O)CCc1ccc(-c2cccs2)cc1)C(=O)N1CCC[C@H](CC(=O)O)C1	169701573	PXQPONLRTWLOTH-QUCCMNQESA-N	486.590	3.411	0	1	JGAF	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1	194942745	JSIVHPBZAGHHLQ-DVBWKPSCSA-N	474.527	3.056	0	1	JGAF	
Cn1c(OC2CCN(CCC3CCN(Cc4ccccc4)CC3)CC2)nc(-c2ccncn2)cc1=O	205415513	ZHJJCVFNOXYUSW-UHFFFAOYSA-N	488.636	3.383	0	1	JGAF	
C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(N[C@H]3C[C@H]4CC[C@H]3C4)ncnc21	261142169	NHVSFMHVXXRXTK-CWKJWNHLSA-N	485.585	3.368	0	1	JGAF	
O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccccc5[nH]4)CC3)c(F)cc2c1=O	653702275	LJJCMZYVTIHSFG-UHFFFAOYSA-N	461.497	3.372	0	1	JGAF	
O=C1Nc2ccc(C=Cc3ccccc3)cc2C(=O)N2CC[C@@H](NS(=O)(=O)c3cccs3)[C@H]12	2356308914	JDBUXBVIMFLLBY-IFMALSPDSA-N	479.583	3.432	0	1	JGAF	
CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3cc(C)ccc3NC(=O)[C@@]12C	36387213	MQBBXRMBVWKGLC-CCIIEHSASA-N	450.491	3.099	0	3	JGAF	
CC(C)CN1CCC(n2nnnc2CCCCOc2ccc3nc4[nH]c(=O)[nH]c4cc3c2)CC1	3809131	HBQKKFACQRPHGJ-UHFFFAOYSA-N	464.574	3.086	0	1	JGAF	
CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CN1CCOCC1)CCCC3)C(=O)N2	13588480	DDQFACKDLYLRGU-RGEXLXHISA-N	455.580	3.012	0	1	JGAF	
O=C(O[C@@H]1OC[C@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	14855178	DEVZQLMNNNOPMA-MSZDEVHKSA-N	462.454	3.012	0	1	JGAF	biogenic
COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H]1CN2	22933262	DPWMWVBVQVDTJY-CVDCTZTESA-N	456.974	3.320	0	1	JGAF	
CC(C)S(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2ccccc21	28821049	VOOAIBZUULKXNV-UHFFFAOYSA-N	453.568	3.144	0	1	JGAF	
CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@@H](OC)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C	33943477	WBLGUPWFEQAHGH-CNGZHPOISA-N	487.593	3.009	0	1	JGAF	
CCCCCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21	39014700	RLNFNROPMJJITF-DLVBMQAISA-N	476.610	3.209	0	1	JGAF	
COc1ccc(OCC(=O)N2CCN(c3nc(N)nc4sc(-c5ccc(F)cc5)nc34)CC2)cc1	66101218	WLDHICAHBAKWEB-UHFFFAOYSA-N	494.552	3.211	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C[C@H](C)C(F)(F)F)CC[C@@H](NC2CCOCC2)C1	66138405	OASHXGUSFBEHKB-MVZRVGDMSA-N	473.580	3.350	0	1	JGAF	
CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)c1ccccc1	72126200	FEIVQJFUPOCZQU-NRFANRHFSA-N	455.580	3.388	0	1	JGAF	
Cc1cccc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2C(=O)NCCc2cccc(F)c2)c1	82146295	XXGYTWQKEPFXEV-FQEVSTJZSA-N	461.541	3.265	0	1	JGAF	
CN(Cc1ccccc1)C(=O)[C@H]1CNCC(=O)N1c1ccc(COC(=O)c2ccccc2)cc1	82156335	NLPOLQCVOYXLDX-XMMPIXPASA-N	457.530	3.007	0	1	JGAF	
CCOC(=O)c1ccc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)cc1	84724567	GVSVSAQRMKOFQW-UHFFFAOYSA-N	477.521	3.180	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CC1CCOCC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95687146	RCCAWNPKHJWALP-IMWIBFENSA-N	475.630	3.268	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)N(C)C[C@H]1C	95688416	NQRVDZOPZOORAV-IMWIBFENSA-N	453.583	3.304	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95703445	CZTPXHMWXQRNRF-HWHSNJTRSA-N	451.567	3.341	0	1	JGAF	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN[C@H]2CCCN(C)C2)c1	96903456	UJFPOLDMZYFOSF-KRWDZBQOSA-N	465.019	3.178	0	1	JGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](c1cc(Cl)cc(Cl)c1)N(C)C)C(=O)NCc1ccnc(C=N)n1	98208439	XBUAFLLXSYLZPV-QTJFZDIUSA-N	479.412	3.231	0	1	JGAF	in-vitro
COc1ncc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc(N)n2)cc1F	113240849	RRZAWRPRYQZTBC-UHFFFAOYSA-N	495.540	3.105	0	1	JGAF	
Cc1nc([C@](C)(CN2CC(F)(F)C2)NC(=O)c2cc(OCC(F)(F)F)c(C3CC3)cn2)no1	146397122	FYHMAXYVHNICNB-SFHVURJKSA-N	475.418	3.188	0	1	JGAF	
CCOc1ccc(Nc2nc(=O)n(C[C@H](C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1C	200523060	WZNRHGGFRRUHKW-HNNXBMFYSA-N	472.929	3.278	0	1	JGAF	
COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(CCOC(N)=N2)c2cc(C4CC4)ncc2O3)cn1	205155067	HAZFUSNJFVXKNU-DEOSSOPVSA-N	458.478	3.094	0	1	JGAF	
C[C@@H]1CCCC[C@H]1NC(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccc([N+](=O)[O-])cc1	299876393	FPPJZCQSFMWWDB-WRWLIDTKSA-N	466.542	3.062	0	1	JGAF	
CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1	299879553	KVUASNLDNICEQQ-NBHGPNQESA-N	460.918	3.293	0	1	JGAF	
COc1cc2c3c(c1)O[C@](c1ccc4c(c1)NC(=O)CO4)(c1ccccc1C(=O)O)[C@@H](C2)C3=O	587441901	UWFJLIJFJWJJJC-HFJWLAOPSA-N	457.438	3.416	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2ccc(N3CCOCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587518405	HSVTTZBLQLJGHJ-MHZLTWQESA-N	463.530	3.395	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCO3)N[C@H](C)Cc2ccc(F)c(Br)c21	587834269	KPGRTJGNRKTBBU-FIKIJFGZSA-N	464.287	3.227	0	1	JGAF	
Cn1c(SCCCN2C[C@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@H]3C2)nnc1N1CCOCC1	653719492	CLYZVNJXJPXTED-XLIONFOSSA-N	496.603	3.363	0	1	JGAF	
CC(C)=CCC/C(C)=C/CO[P@](=O)(O)O[P@](=O)(O)OCC[C@@](C)(O)[C@@H](F)C(=O)O	914431215	ACYPMTKDKJZHBJ-XLQKBUROSA-N	462.344	3.494	0	1	JGAF	
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](C)CO[C@@H]2Cn2cc(-c3ccc(F)cn3)cn2)c1	1772574459	MPEBTPDHFLWMMX-UZUQRXQVSA-N	461.501	3.108	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2C[C@H](O)[C@H](O)C2)c(-c2cncc(F)c2)c1	1772603388	QIDUKMINDWSKNM-KDURUIRLSA-N	494.857	3.245	0	1	JGAF	
C[C@@H](N[C@H]1CCN(c2ccc(C(=O)N[C@H](CC(=O)O)C(=O)O)cc2)C1)c1cccc2ccccc12	1772625040	PFKVMPVULLNISE-VWQFJMCTSA-N	475.545	3.427	0	1	JGAF	
CCOC(=O)NS(=O)(=O)N1CC=C(c2[nH]c3nccc4c3c2CN(C)c2ccc(F)cc2-4)CC1	1772637228	GTFKGGKFJPJKES-UHFFFAOYSA-N	485.541	3.399	0	1	JGAF	
CCCC=Cc1ccc(CN2[C@@H](C)C(=O)N(Cc3cn(Cc4ccco4)nn3)CCS2(=O)=O)cc1	1857623428	PGXUJKBSFTVXKZ-FQEVSTJZSA-N	497.621	3.295	0	1	JGAF	
CC(=CC[C@@]1(c2ccccc2N(C)C)CCN(C)C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	2356687666	XLHYVWRKSMQHFF-CUNXSJBXSA-N	463.578	3.001	0	1	JGAF	
COc1ccc(-c2cc(C[C@@H]3CC[C@@H](O)[C@H](CNC(=O)NCc4ccccc4)O3)no2)cc1	2356765531	YJCAFALJGUHJEV-ZDXQCDESSA-N	451.523	3.301	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]21	95888838	PDWGCIAAABWUDQ-JCTONOIOSA-N	477.561	3.236	0	3	JGAF	
C[C@H](O)CNc1nc(NCc2ccccc2)c2nc(NC[C@H](C)O)nc(NCc3ccccc3)c2n1	13583317	WVWGRGFLLQFZMT-ROUUACIJSA-N	488.596	3.229	0	1	JGAF	
COc1ccc(NCCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC	29317741	PJZBMHVEIOMWID-UHFFFAOYSA-N	471.598	3.082	0	1	JGAF	
O=C(COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1)N1CCc2ccccc2C1	29468350	UHQVXQRWRKRWKE-DEOSSOPVSA-N	476.573	3.059	0	1	JGAF	
O=C(c1c[nH]c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O)N1CCc2ccccc21	34858105	UHYBAHBAXUUVJN-UHFFFAOYSA-N	485.565	3.478	0	1	JGAF	
O=C(c1ccccc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1	40952572	WHJJMNMZCPAJAT-UHFFFAOYSA-N	470.504	3.251	0	1	JGAF	
CC[C@H](COC)Nc1nc(N2CC[C@H](NC(=O)c3ccoc3)C2)nc2cc(OC)c(OC)cc12	82119106	ICBGYGRGFQTTBV-SJORKVTESA-N	469.542	3.086	0	1	JGAF	
CCOCCN(CCOCC)C(=O)c1cnc(N(C)CC)nc1-c1cc(OC)c(OC)c(OC)c1	82143993	RXPWROVHSVCUCL-UHFFFAOYSA-N	490.601	3.141	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)Cc1cccnc1)[C@H](C)CO2	95687714	WJVCIRMMRHPCSM-IECBHUPTSA-N	496.608	3.005	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(/C=C/c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95711108	YVQHZTJPCFDKRP-KFESEGSMSA-N	486.634	3.494	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@H](C)N(C)C[C@@H]1C	95796015	KCDFBMJFIMZSPM-GXZWQRSESA-N	473.574	3.371	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C)CC31CCN(C(=O)c2ccc3c(c2)OCO3)CC1	95796364	IHWMEUKCKGKLIQ-NRFANRHFSA-N	477.561	3.068	0	1	JGAF	
Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5cn(C)cn5)C[C@H]34)cc2)c1	95873779	QKDZBPPOMHIQFZ-MZKUHISZSA-N	480.634	3.009	0	1	JGAF	
CC(C)(C)NC(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1	96927815	NVVBMANBTAEQKN-UHFFFAOYSA-N	450.609	3.109	0	1	JGAF	
CN(C)C(=O)CCC(=O)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1	100636917	MXUXTWFQMUTJTE-OYRHEFFESA-N	456.631	3.163	0	1	JGAF	
Cc1cc(-c2cnn(C)c2)cc(-c2cnc(N)c(C(=O)N[C@@H]3[C@H]4CC5C[C@@H]3C[C@](O)(C5)C4)n2)c1	101503497	YILGBSLNSQNFHH-OUKZJMTLSA-N	458.566	3.104	0	1	JGAF	
CN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(C1CCN(C(C)=O)CC1)C(=O)N2c1cccc(Cl)c1	144574288	JZAPJOLDXTWWMM-HNNXBMFYSA-N	484.988	3.366	0	1	JGAF	
COCc1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1F	168948629	SDWLFLIODXBULE-IRXDYDNUSA-N	467.545	3.428	0	1	JGAF	
O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)[C@H]2CCCC[C@H]2C1=O	169304851	QHMKMDHYRMSXBC-MLBCHFTJSA-N	452.551	3.179	0	1	JGAF	
CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)C2(Cc4cc6ccccc6cc4C2)C[C@@]3(O)[C@H]1C5	169360435	SCBRAASOETWQCS-YETHFFKWSA-N	453.538	3.294	0	1	JGAF	
O=C(CCc1ccccc1)N[C@@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	169692977	SODRQESUEWMWQE-MTDORFEISA-N	474.601	3.074	0	1	JGAF	
N#Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(F)c3)cn2CCN2CCC2)CC1	218686811	YMZVKOCKXHQABC-UHFFFAOYSA-N	464.524	3.162	0	1	JGAF	
Nc1ncnc(N2CCN([C@H](CN3CCC3)c3ccc(Cl)c(Cl)c3)CC2)c1-c1cn[nH]c1	218697703	QZBZINLUZLQNLE-LJQANCHMSA-N	473.412	3.325	0	1	JGAF	
CS(=O)(=O)NC(=O)c1cc(Cl)c(OC[C@H]2C[C@@H]3CC[C@H](C2)N3CC(F)(F)F)cc1F	261107340	HOOZFHRKICAUJJ-CNDDSTCGSA-N	472.888	3.353	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@@H](C)O	299875860	DPKBZFQFPMKZMG-ZNLUXHQJSA-N	485.650	3.398	0	1	JGAF	
C[C@H](CCc1ccccc1)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1	299878808	JTGYPPQIRIXXRV-QFZRFWILSA-N	458.562	3.414	0	1	JGAF	
CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3N)cc2)CC1	473111387	ASXXXKKFWFXHCU-UHFFFAOYSA-N	470.517	3.255	0	1	JGAF	
COC(=O)c1ccc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2c1OC	586950239	BYRIVBNVMZDUIA-UHFFFAOYSA-N	458.540	3.290	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)[nH]c2c1	586954636	LVUQAZOZQFAETP-UHFFFAOYSA-N	490.651	3.470	0	1	JGAF	
CC1=C(c2ccc3nc(C4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)[nH]c3c2)NNC(=O)C1	586955180	VFJUMXCVYBKUDS-UHFFFAOYSA-N	465.579	3.195	0	1	JGAF	
C[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587605120	BFAWUSSOSLALAO-DHLKQENFSA-N	481.526	3.290	0	1	JGAF	
O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(-c3cnn(CCO)c3)cc1)CC2	653846581	QLMIHYKKDODCRC-UHFFFAOYSA-N	451.958	3.364	0	1	JGAF	
Cc1ccncc1[C@@]1(c2c(Cl)cccc2Cl)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963218334	ROCSGJCNTBDNPP-AXHZCLLHSA-N	482.371	3.470	0	1	JGAF	
O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@H](c2cccc3[nH]nc(I)c23)N1	963237200	WZKGIABXTUOVQZ-AEFFLSMTSA-N	470.270	3.404	0	1	JGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@H](c2cc(-c3ccccc3)[nH]n2)N1	963703754	NICYMPCYZKSOIN-KKUQBAQOSA-N	482.540	3.198	0	1	JGAF	
C[C@H](CO)C1=C2[C@@H]3C[C@H](O)C(COC(=O)c4ccccc4)=C[C@H](O)[C@@]3(C)CC[C@@]2(CO)CC1	2356721141	VNIWCINJZQJXFB-IKPSVPMESA-N	456.579	3.009	0	1	JGAF	
Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cccc(Cl)c1	1487087	OPLOHJRHPZEWDO-UHFFFAOYSA-N	459.955	3.068	0	1	JGAF	
COc1cccc2cc(C(=O)[C@H]3C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccccc3F)oc12	2428014	RONGYSLWPOUHLJ-SFTDATJTSA-N	452.482	3.484	0	1	JGAF	
CCOC(=O)C1=C(O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)N=C1C	8426101	MVCKVVFGSAPJGD-YBFXNURJSA-N	451.479	3.342	0	1	JGAF	
COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cccc(C)n3)c3ccccc3c2=O)cc1Cl	9776015	GOAKLHOFXCKNOE-UHFFFAOYSA-N	477.908	3.120	0	1	JGAF	
COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3c(NC(=O)c3ccc4c(c3)OCO4)ccc2=O)cc1	25435844	IAAHJGMAVQNERK-APWZRJJASA-N	487.512	3.097	0	1	JGAF	biogenic
COc1ccccc1CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1	26483613	OGYHNTDCEFBNGN-COPCDDAFSA-N	469.582	3.229	0	1	JGAF	
COc1cccc(N2CCN(c3ccc(N4C[C@H](CN(C=S)OC)OC4=O)cc3F)CC2)c1	28352020	FBXUZNBNDBFYAT-FQEVSTJZSA-N	474.558	3.307	0	1	JGAF	
Cc1ccc(O)c(Cn2c(NC3CCN(CCN4CCOCC4)CC3)nc3c(C)cccc32)n1	28710368	STHVWIUCKKLZOV-UHFFFAOYSA-N	464.614	3.011	0	1	JGAF	
COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cc(OC)c(OC)c(OC)c1)CC2	29315239	KDFPIABHZFEBOS-UHFFFAOYSA-N	486.609	3.221	0	1	JGAF	
Cc1noc(C)c1-c1ccc2nc(NCCN3CCOCC3)c(=O)n(CC3CCCCC3)c2n1	42989851	HYXSOCPVVNKWLZ-UHFFFAOYSA-N	466.586	3.388	0	1	JGAF	
O=C1COc2ccc(CNC3CCC(O)(CCc4ccnc5cc6c(cc45)OCCO6)CC3)nc2N1	45193134	ZZBWCZNCEDMGQM-UHFFFAOYSA-N	490.560	3.128	0	1	JGAF	
CN1CCN(CCCNC(=O)c2ccc(CNC(=O)c3csc(-c4ccccc4)n3)cc2)CC1	82069783	POHBNZDCQWEXSO-UHFFFAOYSA-N	477.634	3.107	0	1	JGAF	
C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O)CC(C)(C)C	82236760	HCAPWDLKBNDELR-XLIONFOSSA-N	493.048	3.014	0	1	JGAF	
CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3nc(-c4ccc(F)cc4)[nH]c23)cc1	84653332	DRCCBKPDCHOIJO-UHFFFAOYSA-N	453.499	3.108	0	1	JGAF	
CNC(=O)c1cc(Nc2ncc(F)c(N(C)c3ccc4c(C)n[nH]c4c3)n2)cc(OCCCN)c1	84690917	BHMDXYWPRYFGLF-UHFFFAOYSA-N	478.532	3.399	0	1	JGAF	
O=C(CCN1CCCCC1)N[C@@H]1CC[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)O[C@@H]1CO	95675351	QXXUXEAVRGHKMM-NJDAHSKKSA-N	486.440	3.014	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95703067	FNDKWMIANAFXOJ-SVMVAKDDSA-N	454.571	3.020	0	1	JGAF	
CN(C)C(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1	95888055	ZEKNTQVZKVDERX-KAGYGMCKSA-N	457.571	3.064	0	1	JGAF	
CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc(C2CCC2)n1	103244005	WXACIYJRXSPHIJ-QFIPXVFZSA-N	494.592	3.348	0	1	JGAF	
CCOC(=O)CN1CCC[C@@H](NC(=O)c2ccc(OCc3c(-c4ccccc4)noc3C)nc2)C1	143528077	GBFDRMHEJAPDDP-OAQYLSRUSA-N	478.549	3.381	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2Cl)[C@@H](N)CC3)c1	199979373	PKWZWQUEZRSYIO-UNMCSNQZSA-N	475.014	3.031	0	1	JGAF	
Nc1ncnc(N2CCN([C@H](CN3CCCCC3)c3ccc(F)cc3)CC2)c1Br	218675402	YNHZEHYABFDFDO-GOSISDBHSA-N	463.399	3.310	0	1	JGAF	
Cc1cc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)ccc2N2C[C@H](N)[C@@H](O)C2)n[nH]1	224422958	ALKJCNKXVMXYTB-PXNSSMCTSA-N	477.899	3.314	0	1	JGAF	
CC(=O)O[C@@H]1O[C@H]2OC(=O)C[C@]1(OC(C)=O)[C@@H]2[C@]1(C)CCC2=C([C@H]1C)[C@H](O)CCC2(C)C	238739358	QMXQKZOKYZMRDK-PTEKLBGVSA-N	450.528	3.011	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@H](C)n3ncc(I)c3C)[nH]c2c1	587181890	GZHLFONOIRTGST-LBPRGKRZSA-N	487.367	3.312	0	1	JGAF	
CCOc1ccc(-c2nn(-c3nccc(N4CCOCC4)n3)c(=O)c3ccccc23)cc1OCC	587670933	WIIAABHHIFVIRK-UHFFFAOYSA-N	473.533	3.477	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(S(=O)(=O)N3CCOCC3)c2)N1	587840433	LBNLBGYECBGYNV-LHSJRXKWSA-N	483.403	3.407	0	1	JGAF	
COc1ccc2c(c1)[C@@]1(C=CN2CC(=O)O)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963138842	IHAFLMYJWQVDGI-HXOBKFHXSA-N	487.534	3.060	0	1	JGAF	
Cc1cc(C)cc([C@]2(c3cccc(CN4CCC4)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c1	963216606	FGKFYKAHCKKQNA-BRWNIOCJSA-N	495.627	3.282	0	1	JGAF	
Cn1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21	1857597645	QPKHWNRGHCPSOD-UHFFFAOYSA-N	459.568	3.425	0	1	JGAF	
CC1=C2[C@H](OC(=O)/C=C/c3ccccc3)[C@]3(C4CCNCC4)C[C@@H](OC(=O)CO)[C@@](C)(O3)[C@@H]2CC1	1911576680	ZCIRXPLUAXJDBX-QNNFFIMSSA-N	481.589	3.173	0	1	JGAF	
CC(=O)N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@@H](CNS(=O)(=O)c3ccc(F)cc3)C=C2C)CC1	2356307555	BOIIEDRCPQYGCX-IMSXRSKXSA-N	493.645	3.039	0	1	JGAF	
CC1=C[C@H](CNC(=O)c2cnccn2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1	2356368061	LSODNPJQMMLZML-ZRBLBEILSA-N	476.625	3.195	0	1	JGAF	
Cc1noc(C)c1S(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)c1ccccc1CCc1ccccc1	61907394	MWEJKUZDGGFQIY-RUZDIDTESA-N	481.574	3.186	0	3	JGAF	
Cc1ccc([C@H]2N[C@]3(CCCN(Cc4ccc(Cl)cc4)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1	61921242	RRKFUJAQYLBZGL-QTDDQOEGSA-N	451.954	3.085	0	3	JGAF	
CCOC(=O)[C@@]12CCCC=C1N(CCc1ccc(Cl)cc1)C(=O)[C@H]2CC(=O)N1CCOCC1	203469362	YDIZWGJEJPWBPF-CJFMBICVSA-N	474.985	3.207	0	3	JGAF	
O=C(NCCOCCO)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F	4054883	APTWCDOKEYQIOU-HKUYNNGSSA-N	485.737	3.459	0	1	JGAF	
CC[C@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCc3cccs3)c2c1	8812054	XHQYPSNUJHOCDC-HNNXBMFYSA-N	459.593	3.473	0	1	JGAF	
CCOC(=O)C(Cc1ccccc1N)(C(=O)OCC)N1CCN(Cc2ccc(Cl)cc2)CC1	26185914	QWQDCRVIZKLHGG-UHFFFAOYSA-N	474.001	3.148	0	1	JGAF	
O=C(O)C[C@@H]1NC(=O)N(CC(=O)NCC2CCC(Nc3nc4ccccc4[nH]3)CC2)c2ccccc21	29128476	HENFURRYXOEDLJ-BPZDKFOGSA-N	490.564	3.395	0	1	JGAF	
COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(C(=O)N3CCOCC3)c2c1	38734044	JSCAMVZECWXVJZ-UHFFFAOYSA-N	454.479	3.207	0	1	JGAF	
Cc1cc(Br)c(OCCCON2C(=N)NC(=N)NC2(C)C)c(Br)c1	45189441	QLJVORLQUBHETC-UHFFFAOYSA-N	463.174	3.321	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)cc2)cc1	66148930	JXNYAJVYDQKBRV-XMMPIXPASA-N	463.603	3.478	0	1	JGAF	
C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)C4(N)CC4)CC3)c21	66251581	RRVNJKCGFWBUAU-MAUKXSAKSA-N	458.031	3.437	0	1	JGAF	
COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1	72182511	OHOJWAUTTQWILF-YADHBBJMSA-N	458.002	3.112	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2F)N(C(=O)CP(=O)(OCC)OCC)C1	82198730	NTYXIZIWMPYKSM-QUCCMNQESA-N	472.494	3.494	0	1	JGAF	
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(C(F)(F)F)nn3c2)c1F	84652941	MKSPKDSXHMEZTF-UHFFFAOYSA-N	463.388	3.430	0	1	JGAF	
NC1(C(=O)N[C@@H](CCN2CCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1	95581525	KSXFPISTQAHGIE-NRFANRHFSA-N	482.032	3.252	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccc1)[C@H](C)CO2	95687664	QAPVFYULWFXMBD-UMEGOILYSA-N	483.609	3.278	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95689249	SPZGDJFWGCVUSP-UAVUOLJFSA-N	485.556	3.431	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C	95689658	JABHCOSNXLYONB-JBYIUTFZSA-N	491.633	3.141	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95692112	BBRWISDMGXAAHU-WYEJZRMESA-N	481.593	3.220	0	1	JGAF	
CCCNC(=O)N1CCC2(CC1)CN(C(=O)c1ccncc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	95796059	OENAICPBDZFJLK-QFIPXVFZSA-N	491.592	3.214	0	1	JGAF	
CCC(=O)N1CC2(CN(C(=O)Nc3ccc(F)cc3)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO	95868618	SHVQBGOPAKHGTM-HXUWFJFHSA-N	466.513	3.387	0	1	JGAF	
COC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2C1=O	95872182	UNXUVQNLDIFJJL-ZRBLBEILSA-N	460.530	3.388	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cscn3)ccc2OC[C@H]2O[C@@H](CC(=O)N3CCCCC3)CC[C@@H]21	95888178	XTBTWIBDCYHIOH-PIPMEXSNSA-N	498.605	3.179	0	1	JGAF	
CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(C)c4)cc3C(=O)N2C)O1	95892461	WYPBPPMWJUYBBH-SYYKKAFVSA-N	466.538	3.156	0	1	JGAF	
CN(CCO)c1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cn1	96170158	NMTYKBQYPRRZQC-UHFFFAOYSA-N	462.937	3.398	0	1	JGAF	
O=C(c1ccc(C(=O)N2C[C@H]3CC[C@H](C2)C3N2CCCC2)cc1)N1CCC(N2CCCC2)CC1	101698735	ZSXORKUYHHTRMO-DNQXCXABSA-N	464.654	3.333	0	1	JGAF	
C[C@@H]1C[C@]2(C)CC(=O)[C@@H]1[C@@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12	137613612	WDWXQJUJLWRBDX-RSLGMCBOSA-N	474.001	3.020	0	1	JGAF	
CN(C)S(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@H](N)CC2	143034382	BROVLNRBRMEFNH-GHTZIAJQSA-N	472.438	3.368	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc(C3(c4nnc5n4CCS[C@](C)(CO)C5)CC3)cc2)nc1	148343721	KPMABPBYWGSJAL-DEOSSOPVSA-N	463.607	3.162	0	1	JGAF	
COc1ccc2nc(NC(=O)CNC(=O)C[C@H](NC(=O)c3ccccc3)c3ccccc3)sc2n1	149437522	UOKMLEVMPVWQRW-IBGZPJMESA-N	489.557	3.316	0	1	JGAF	
CN1CCN(c2nccn3c(-c4ccnc(N[C@H](CCN)c5cccc(Cl)c5)n4)cnc23)CC1	169701247	SOASSXVYYDHJEE-LJQANCHMSA-N	478.004	3.094	0	1	JGAF	
CC[C@@H](C)[C@H](NC(=O)O[C@H]1C(=O)c2ccc(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2)C(=O)OC	195463803	HHKOLZVBIBQRSZ-FTOWRDCNSA-N	485.489	3.423	0	1	JGAF	
CN1CCN(C(=O)[C@@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1	207169753	XRWNLOIHTKBKKG-CYBMUJFWSA-N	480.619	3.217	0	1	JGAF	
COc1nc(OC)nc(-c2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)n3c(C)cccc23)n1	473114377	NGTUYRYJBLCRAE-UHFFFAOYSA-N	464.478	3.374	0	1	JGAF	
CCS(=O)(=O)c1ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2c1	587001029	BWYPDBSYWCERIN-UHFFFAOYSA-N	464.341	3.087	0	1	JGAF	
COc1cncc(N)c1-c1nc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)ccc2[nH]1	587253631	DZOKUOXDFUWZAF-UHFFFAOYSA-N	471.565	3.215	0	1	JGAF	
COC(=O)C[C@@]1(CNC(=O)OCc2ccccc2)c2c(ccc(OC)c2OC)C[C@@H](C)N1C	962642751	ZUFNINMTFFAMST-CRICUBBOSA-N	456.539	3.265	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(CN(C=O)C=O)C1CCC(F)(F)CC1	963135260	DSLWZFWDQLAKGI-BTYIYWSLSA-N	487.525	3.025	0	1	JGAF	
CC(=O)Nc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(C(=O)N3CCOCC3)cc2)cc1	1857554459	RDEPWRIHXWJKOG-UHFFFAOYSA-N	489.528	3.376	0	1	JGAF	
O=C(CCN1CC[C@@H]2COC[C@H]2C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2	1857621687	DAZGOXGQRQQVEU-HUUCEWRRSA-N	469.636	3.362	0	1	JGAF	
COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4cccn4C)nc3[C@H](C)[C@@H]2[C@@H]1O	2356312133	BEWLWQLOCVYNSU-YNBCHYKTSA-N	488.654	3.186	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@H](O)[C@@H]2OC3=C(C)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)C[C@@H]3[C@@]21C	2356336352	JUAVPAROZHLADF-PKANRFQOSA-N	486.561	3.450	0	1	JGAF	
O=c1[nH]c2cc3cc(OCCCS(=O)(=O)C4CCN(Cc5ccc(F)cc5)CC4)ccc3nc2[nH]1	3783581	PWUPCUNTZWNFBS-UHFFFAOYSA-N	498.580	3.392	0	1	JGAF	
N=C(N)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5	13809249	OXMFRRNLCDTMRQ-OZBXUNDUSA-N	470.573	3.051	0	1	JGAF	
COc1ccc(-n2nc(C(=O)NCC(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)c3ccccc3c2=O)cc1	15879168	FNKBUHFZXGMGNX-HOIFWPIMSA-N	462.550	3.065	0	1	JGAF	
CCOC(=O)CC1CCN(C[C@H]2CN(c3ccc(C(=N)NC(=O)c4ccccc4)cc3)C(=O)O2)CC1	26476795	BFXJFYKPCHAMBM-QHCPKHFHSA-N	492.576	3.432	0	1	JGAF	
O=C1OC(c2ccccc2)(c2ccccc2)[C@H]2CN(C(=S)NCCN3CCCCC3)CCN12	40421256	HXDHOQFJVRNWGS-HSZRJFAPSA-N	464.635	3.427	0	1	JGAF	
Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NC[C@@H](O)c3ccsc3)nn2)CC1	45335990	YUOGITYDNCIOEO-OAQYLSRUSA-N	450.564	3.409	0	1	JGAF	
CCCCNC(=O)[C@H](c1cccc(OC)c1)N1C(=O)c2cc(OCCCC)ccc2NC(=O)[C@H]1CO	45373914	JXBKGQISLHCHOR-RPWUZVMVSA-N	497.592	3.287	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccnc2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O	95702730	MZPCZFQZQMNBFI-YTZAWJCFSA-N	492.551	3.275	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H]2O[C@H](CC(=O)NC3CCC3)CC[C@@H]21	95888130	AETYEVHWGDWMER-IEIRFRATSA-N	484.597	3.190	0	1	JGAF	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCc3ccccc3)O[C@@H]1CO2	95891614	HUHJPZCCOOOXGB-QQKQFIJSSA-N	493.604	3.411	0	1	JGAF	
OCC1CCN(c2ncc(C3=CCOCC3)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1	96168846	GYPKGKLLWMFEDT-UHFFFAOYSA-N	473.577	3.305	0	1	JGAF	
COc1cccc(Cc2nc3cc(C(=O)NC[C@H](O)CO)ccc3n2CCc2ccccc2F)c1	96913811	LEHFLKOUYDRBMQ-NRFANRHFSA-N	477.536	3.101	0	1	JGAF	
COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cc(F)ccc3n(CCC3CC3)c1=O)N2	102040240	VPWLCJCWGOVEMS-UHFFFAOYSA-N	457.483	3.216	0	1	JGAF	
Cc1nn(-c2cc(N3C(=O)C4=C(CCCC4)C3=O)c(Br)cc2F)c(=O)n1C(F)F	103172106	ZCSRSISPNAOKDA-UHFFFAOYSA-N	471.233	3.383	0	1	JGAF	
CCC[C@@H](OC(=O)CCCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O	103225180	NRTPOPUBIXKIJN-SECBINFHSA-N	457.071	3.129	0	1	JGAF	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)[C@H]1C(=O)c1cc2ccccc2o1	110942833	CCZSVPNAQPZTGI-VXKWHMMOSA-N	466.921	3.370	0	1	JGAF	
CC1(C)c2cc(OCCN3CCN(S(C)(=O)=O)CC3)ccc2C(=O)c2c1oc1ccccc21	114803297	MTHMDWUVOLMOAZ-UHFFFAOYSA-N	468.575	3.259	0	1	JGAF	
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NS(=O)(=O)c1ccccc1	142029201	VVOVJCAOKOMXJG-LPCDJOKZSA-N	493.666	3.463	0	1	JGAF	
COc1ccc(Oc2nc3ccccc3nc2C(=O)Nc2cccc(S(N)(=O)=O)c2)c(OC)c1	143157351	VTMSZDPPIAIBJD-UHFFFAOYSA-N	480.502	3.339	0	1	JGAF	
COCC1(COC)C[C@@H](NC(=O)Nc2cccc3c2ccc(=O)n3C)c2cc(F)ccc2O1	144755628	IQNWVEVAJTWUSB-LJQANCHMSA-N	455.486	3.355	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1CC[C@H](N)[C@@H](F)CO1	205641066	GVRONTFMKDHPGJ-SGMGOOAPSA-N	466.489	3.173	0	1	JGAF	
O=C([C@@H]1CCCN(c2ccc3[nH]c(-c4ccnc(C5CC5)n4)nc3n2)C1)N1CCC(F)(F)C1	221403516	ZGQJOXSLQGEONT-OAHLLOKOSA-N	453.497	3.376	0	1	JGAF	
Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)N(C)Cc3nccn3C)[nH]c12	222326118	QSAXGGOPLFTCJN-UHFFFAOYSA-N	455.526	3.416	0	1	JGAF	
COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)NCCc4cccc(F)c4)cc3C2)c1	473127951	XEIUUMULWZILRT-UHFFFAOYSA-N	468.550	3.440	0	1	JGAF	
COC(=O)C1=NN(c2ccc(OC)cc2)C(=O)C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	587768629	LIEYKQKEXDRVFC-YTEVENLXSA-N	490.329	3.292	0	1	JGAF	
CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)n2)c1	1772631149	GUDGPGPXLBPFTB-UHFFFAOYSA-N	457.460	3.320	0	1	JGAF	
Cc1cc(CNCCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)no1	1857577089	SPSWZZPXWIBTGQ-UHFFFAOYSA-N	454.581	3.480	0	1	JGAF	
CC1(C)C(=O)[C@H]2C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@@H]1CC(=O)O	2356698394	UKTUQKGXNWDYAI-JFRBJDIESA-N	470.518	3.246	0	1	JGAF	
COc1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(C(C)(C)C)cc2)cc1	61926245	QIJQQGVEBDZPAX-XMMPIXPASA-N	458.580	3.031	0	3	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccc(Cl)cc1	95599581	VYCGBAYEGCCJIH-SGKWCMOWSA-N	494.966	3.434	0	3	JGAF	
COC(=O)[C@H](C(C)C)N1Cc2nnn(Cc3ccc(C)cc3)c2-c2cc(F)ccc2S1(=O)=O	96019904	BPPIIEVJJTUPOE-NRFANRHFSA-N	472.542	3.143	0	3	JGAF	
COc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N4CCN(C)CC4)nc32)c1	4239159	JABYIEGDQFOJPW-UHFFFAOYSA-N	476.968	3.316	0	1	JGAF	
COc1cc2c(c(OC(C)=O)c1OC(C)=O)-c1ccc(SC)c(=O)cc1[C@H](NC(C)=O)CC2	5618706	VHMHTUVWMWRGOR-GOSISDBHSA-N	471.531	3.418	0	1	JGAF	
COC(=O)C1=C(c2cc(OC)c(OC)c(OC)c2)O[C@H](c2ccc3c(c2)OCO3)[C@H]1COC(C)=O	5811254	WCIOIFWDSIEEDR-KSFYIVLOSA-N	486.473	3.276	0	1	JGAF	
O=C(O)C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)nc(C(=O)NCc2ccccc2)c1C1CC1	11686188	WHZKCTOICUQDKT-FGZHOGPDSA-N	495.551	3.473	0	1	JGAF	
CN(C)CCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@@H]2NC(=O)c1cccc(F)c1	12531524	FTELGADXXFCFCN-KCXKOMAXSA-N	461.622	3.350	0	1	JGAF	biogenic
COc1cc2c(cc1OC)-c1c(oc3c4c(cc(O)c3c1=O)OC(C)(C)[C@@H](O)[C@H]4OC)CO2	13436955	WEGGPFLVYOINNT-GOTSBHOMSA-N	456.447	3.295	0	1	JGAF	biogenic
NCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1	22940206	NYVAVEOWRZDMQT-UHFFFAOYSA-N	464.614	3.229	0	1	JGAF	
CN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1cc(Cl)c(F)cc1F)C2)S(C)(=O)=O	35078402	NOOXOJVRDAFYDD-UHFFFAOYSA-N	467.881	3.424	0	1	JGAF	
COc1ccc([C@@H]2CC(=O)[C@@H](C)[C@H](c3ccc(OC)cc3)N2C(=O)CN2CCN(C)CC2)cc1	40406809	XVFSJTAUHZXSRW-BNAYCWRJSA-N	465.594	3.171	0	1	JGAF	
Cc1cc(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@@H]2c2ccccc2)sc1-n1cc(Cl)cn1	71316214	KXRILFPUNAVTKU-FXHACXQTSA-N	451.957	3.431	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1	82213934	YREALEITZAGGCD-LDLKKMCQSA-N	466.578	3.386	0	1	JGAF	
CC(C)(C)c1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1	95554429	RDTKDSIRKDXUTE-UHFFFAOYSA-N	461.609	3.383	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)c2ccccc2F)C[C@@H]1C	95687920	DFCMSWJXCQWVKL-OBWXTZQISA-N	485.556	3.431	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@@H](C)N(C)C[C@H]1C	95690901	TWDPSDBESUIWDD-VTJXTGGHSA-N	473.574	3.371	0	1	JGAF	
Cc1ccccc1S(=O)(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cncnc4)cc3)[C@@H]2C1	95873850	WDCJWRHMHPNYLK-GNKBHMEESA-N	478.618	3.065	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@H](C)c3ccccc3)[C@H]2N1Cc1ccncc1	95879914	WGTFUAVTYBCKIS-ZCRGYDSCSA-N	484.600	3.318	0	1	JGAF	
O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1cncnc1	95880154	QLWPQWLBZURIHO-VXGLHPTQSA-N	493.567	3.108	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CC3)CC[C@H]21	95889081	ZHLZLPNOKHOQLT-BGWNEDDSSA-N	495.551	3.375	0	1	JGAF	
CCc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-n5nccn5)ccc42)C3)nc1	96283991	ZVUBFVANBXNXQF-RUZDIDTESA-N	456.594	3.379	0	1	JGAF	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(F)cc2)[C@@H]1C(=O)c1cc2ccccc2o1	100273360	BIKDBJIRKKYRPL-DHIUTWEWSA-N	464.493	3.246	0	1	JGAF	
COc1ccccc1-c1csc2nc(N3CC[C@H](C(N)=O)C3)nc(N3[C@H]4CC[C@H]3COC4)c12	146491683	KTJBYVUJMWEDGF-JYJNAYRXSA-N	465.579	3.046	0	1	JGAF	
NC(=O)Cc1nccnc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F	147579354	LYQDFSGPHUCOTR-UHFFFAOYSA-N	485.514	3.309	0	1	JGAF	
COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCCC56COC6)cc4)C3)o2)cc1	169701429	PGYVQEAAPZQCSN-UHFFFAOYSA-N	476.533	3.013	0	1	JGAF	
CCOC(=O)C1CCN(C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)CC1	198286936	QGVXSCKXMINZKP-ISJGIBHGSA-N	450.579	3.499	0	1	JGAF	
C[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)cnc2F)C[C@@H](C(F)(F)F)OC(N)=N1	218661551	SCUMFBXTHSZDFG-SJCJKPOMSA-N	456.787	3.274	0	1	JGAF	
C[C@H](NC(=O)C(F)F)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)CC(F)F)n3)C2)cc1	261099350	FZCSLERZLXVRKX-XJKSGUPXSA-N	455.456	3.278	0	1	JGAF	
CS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(-c4ccccc4)n[nH]c3c2)c1	473102978	MTIGDZMXGQUPQH-QHCPKHFHSA-N	466.563	3.303	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CNC(=O)CCC(=O)O)(c2ccccc2F)N1	587726517	JMHUZESFDDEUBQ-XUSGNXJCSA-N	467.310	3.486	0	1	JGAF	
CC(=O)c1ccc2c(c1)[C@](C(=O)O)(c1ccccc1C(=O)O)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962630454	OXGIQUOMGLIVGM-DFBJGRDBSA-N	483.473	3.162	0	1	JGAF	
COc1ccc([C@]2(CCn3cncn3)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1	962642990	RVOGDDAXXYSBES-FPOVZHCZSA-N	462.428	3.118	0	1	JGAF	
COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCCCCN2C=CN(C)/C2=C/N=O)cc1	1772570430	IDONUYYOBNYYSO-KQWNVCNZSA-N	457.575	3.393	0	1	JGAF	
O=C(Nc1cc(Cn2c(=O)nc(O)c3ccccc32)cnc1F)[C@H]1CCN(c2ccccc2)C1	1772606397	BSBYIGMCJVUHQV-KRWDZBQOSA-N	459.481	3.150	0	1	JGAF	
NC(=O)CCC(=O)Nc1cccc(-c2n[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)c1	1772636393	JOQPAKTWBKIHRT-UHFFFAOYSA-N	463.519	3.235	0	1	JGAF	
CN(C)CCc1cccc(C2CCN(CCc3cnn(-c4nccc5c(O)ncnc45)c3)CC2)c1	1857540542	VQBICUVJQVNKBH-UHFFFAOYSA-N	471.609	3.442	0	1	JGAF	
NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCCCC1	1857544781	VPTXDMQKJHWYPV-VWLOTQADSA-N	479.754	3.227	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1nnccc1C(F)(F)F	1857551279	ZVGLBFFUGAICQR-UHFFFAOYSA-N	483.454	3.320	0	1	JGAF	
C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n([C@H](C)c5cn(C)cn5)c(=NC(C)(C)C)[nH]c34)[nH]c21	1857563242	ORPVEVRJSBYOAF-ZIAGYGMSSA-N	459.554	3.171	0	1	JGAF	
O=C(C1CCN(c2ncnc(N3CCOCC3)c2F)CC1)N1CCC(Cc2ccccc2)CC1	1857570375	MMKZUIBLJUZONQ-UHFFFAOYSA-N	467.589	3.150	0	1	JGAF	
COc1c2c(cc3c1[C@@H]1C(=O)OC[C@@H]1[C@H](C(=O)N1CCCCC1)[C@H]3c1ccc3c(c1)OCO3)OCO2	2356339531	OQPZTKPWKQLCLZ-LNKMKMDRSA-N	493.512	3.183	0	1	JGAF	
CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@H]1CCCCCCC(=O)N[C@H](CC(=O)O)C(=O)O	2356633307	UCQAWKBVOLUUHM-FUMNGEBKSA-N	453.576	3.464	0	1	JGAF	
COc1cc(C(=O)NCC(=O)NCCSc2ccc(Br)cc2)cc(OC)c1OC	12875179	JWUXGEAXSFQRFR-UHFFFAOYSA-N	483.384	3.113	0	3	JGAF	
O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCN(c2ncccc2C(F)(F)F)CC1	20151770	MGJRDOCDMHWYJO-UHFFFAOYSA-N	459.453	3.285	0	1	JGAF	
CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C	29545691	MEZUSOWGGDBTTI-SQNIBIBYSA-N	484.519	3.096	0	1	JGAF	
COc1cnc(-c2cccs2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12	33819960	IHIVVXCQCAUAJE-UHFFFAOYSA-N	474.542	3.467	0	1	JGAF	
Nc1nc2c(cnn2CCN2CCc3ccc(Br)cc3CC2)c2nc(-c3ccco3)nn12	34326215	BYBYOCSOAACENO-UHFFFAOYSA-N	493.369	3.180	0	1	JGAF	
O=C(O)CC[C@@H](NS(=O)(=O)c1ccc2cc(OCCCc3ccccc3)ccc2c1)C(=O)O	40848186	HYGXSIARDUDLTA-JOCHJYFZSA-N	471.531	3.448	0	1	JGAF	
COc1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3OC)CC2)cc1	43528184	VSGAVNHYDZNJIK-AOHZBQACSA-N	493.652	3.358	0	1	JGAF	biogenic
COC(=O)C1=NN(c2ccccc2)[C@@H]2N1c1ccccc1N1C(C(=O)OC)=NN(c3ccccc3)[C@@]21C	73222698	DGXGHCUMZXLBKO-SVBPBHIXSA-N	496.527	3.369	0	1	JGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C)C(=O)O)cs1	82070545	JSVVIKJZAVZENA-CQSZACIVSA-N	454.508	3.403	0	1	JGAF	
CCOC(=O)CN1CCN(c2nc(NCCc3ccc(F)cc3)c3cc(OC)c(OC)cc3n2)CC1	82130113	HOQXNHIHHSHUGF-UHFFFAOYSA-N	497.571	3.126	0	1	JGAF	
COCCNc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2cc(OC)c(OC)c(OC)c2)n1	82144479	DYOZOSTXXDKDBJ-HOTGVXAUSA-N	458.559	3.346	0	1	JGAF	
CCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1	82210984	MXRXJAGSPYZVRJ-XZOQPEGZSA-N	457.615	3.241	0	1	JGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C(C)C	82236714	UYKNPKAIIUOASR-IRLDBZIGSA-N	493.048	3.156	0	1	JGAF	
CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3nc(-c4cccs4)[nH]c23)cc1	84651897	PQCORBHAPGUMBJ-UHFFFAOYSA-N	455.565	3.421	0	1	JGAF	
O=C(NCCNC[C@@H](O)COc1ccc(OCCOC2CCCC2)cc1)Nc1cccc(F)c1	95602888	RSSBILOBEBCMSD-OAQYLSRUSA-N	475.561	3.315	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1cccnc1)[C@@H](C)CO2	95688894	LTXUUMGQLHONAZ-AXHZCLLHSA-N	468.598	3.436	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCO3)OCCCC[C@@H](C)OCCC1=O	95771636	JHBFNLDTXIGJQH-QDMVCWPOSA-N	478.630	3.057	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccncc1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95867408	XFKLJGWRKGIZHI-YDIMBITNSA-N	468.598	3.436	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(C)=O)CC31CN(C(=O)Nc2ccc(F)cc2)C1	95868868	VFUILKHWKVFADI-NRFANRHFSA-N	466.513	3.007	0	1	JGAF	
C/C=C/c1ccc([C@H]2[C@H](CO)N3CCCCN(S(=O)(=O)c4ccc(OC)cc4)C[C@@H]23)cc1	95877087	YCMWBXHYJYTYML-AWYWERKOSA-N	456.608	3.342	0	1	JGAF	
CCc1ncc(Cc2ccc3cccc(CNS(N)(=O)=O)c3n2)c2cc(OC)c(OC)cc12	148606930	CMSFJDOPWNGHLE-UHFFFAOYSA-N	466.563	3.247	0	1	JGAF	
COc1cc([C@@H]2Oc3cc(-c4oc5cc(O)cc(=O)c-5c(O)c4O)ccc3O[C@@H]2CO)ccc1O	169716269	LFTHENPBYWXXAI-YKSBVNFPSA-N	480.425	3.116	0	1	JGAF	
Cn1cc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc(-c4cnn(C)c4)c2)CC3)cn1	224946322	YQJRFYXDFBSSKL-UHFFFAOYSA-N	451.538	3.444	0	1	JGAF	
N#CC1CN(C(=O)[C@@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)C1	225151748	ZCJZWRVUOSNHPS-GFCCVEGCSA-N	462.560	3.425	0	1	JGAF	
COc1ccc2c3c(n(C(C)=C(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O	238745247	BOFFNKYESMKUPP-MWGWWEMPSA-N	479.577	3.497	0	1	JGAF	
COC(=O)c1ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2c1	586951604	QVWTXGJAEVUOPT-UHFFFAOYSA-N	450.314	3.220	0	1	JGAF	
COCCCNC(=O)C1=C(N)Oc2ccccc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	587755727	OVRKSAVZZGAQJT-NPMABZOXSA-N	490.373	3.081	0	1	JGAF	
COc1cccc(-c2cccc(-n3c(ON4C(=O)CCC4=O)ccc3ON3C(=O)CCC3=O)c2)c1	587924913	BVVDOMSEODNZKL-UHFFFAOYSA-N	475.457	3.039	0	1	JGAF	
COc1ccc(N2C=C[C@@]3(N[C@@H](C(=O)O)Cc4c(C(F)(F)F)cc(F)cc43)C(C(=O)O)=N2)cc1	962690437	AHFYCIHSZWMMPC-UTKZUKDTSA-N	479.386	3.122	0	1	JGAF	
O=C([C@H]1Cc2ccccc2[C@@]2(N1)C(C(O)(O)C(F)(F)F)=COc1ccccc12)C(F)(F)F	962728136	CKDJLOAQNNLTFD-KDOFPFPSSA-N	459.342	3.095	0	1	JGAF	
O=C(O)CCCN1C(=O)[C@]2(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2ccccc21	963191295	OVQZHYWPDGBNPG-SZNDQCEHSA-N	482.842	3.413	0	1	JGAF	
CCC[C@@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)C(=O)[C@H]1C	2356405318	PKKZNSZCFXCHRE-HHRCKSQXSA-N	492.616	3.350	0	1	JGAF	
CC(C)CN1C(=O)[C@@]2(CC(=O)N(C)[C@H]2c2ccccc2)c2cc(-n3cc(C(C)(C)O)nn3)ccc21	203470803	QEUCOAHKFFBDPP-IGKIAQTJSA-N	473.577	3.339	0	3	JGAF	
O=C(NCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(CC2CCCCC2)CC1	3789993	CCDQSDMAALCDMU-UHFFFAOYSA-N	466.586	3.081	0	1	JGAF	
CCOC(=O)[C@@H](Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCN(C(C)=O)CC2)cc1	13782194	CHQXLRNPLPTCQO-VWLOTQADSA-N	494.592	3.011	0	1	JGAF	
COC(=O)c1ccccc1NC(=O)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccccc4)n3)CO[C@@H]12	25430598	KFRBTBUSXZLTBG-CBPXPLCBSA-N	476.489	3.126	0	1	JGAF	biogenic
Cc1cc(C)c2oc(=O)n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c2c1	26497256	XXDFZPIGFGKHOT-UHFFFAOYSA-N	483.590	3.473	0	1	JGAF	
O=C(O)[C@@H]1CN(CCCP(=O)(O)O)CCN1CCC=C(c1ccccc1)c1ccccc1	26737335	XYSDPRGSQBVBTL-QHCPKHFHSA-N	458.495	3.147	0	1	JGAF	
Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12	29040943	XPPPFLDICCXGSJ-UHFFFAOYSA-N	453.934	3.025	0	1	JGAF	
O=C(N[C@@H]1CCN2C(=O)c3cc(-c4ccc5c(c4)OCO5)ccc3NC(=O)[C@@H]2C1)c1cccs1	33620669	PODUZDXCLWVQNS-APWZRJJASA-N	475.526	3.499	0	1	JGAF	biogenic
O=C(C[C@@H]1CCCCN1c1cc(C(F)(F)F)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2	35272720	JDDBNIXQWYFIPL-INIZCTEOSA-N	488.470	3.475	0	1	JGAF	
CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1ccc(C)nc1C	35802577	UIIUMNNEEKULOE-TWJOJJKGSA-N	490.648	3.375	0	1	JGAF	
CC(C)(C)c1nc(C[C@H](NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)NCc2ccccc2)c[nH]1	45300883	VUFFJHBSNHORBF-UPVQGACJSA-N	486.620	3.102	0	1	JGAF	
O=C(CCc1nc(-c2ccc(F)cn2)no1)NC1=C(C(=O)O)C[C@@H](c2ccc(F)nc2)CC1	49045264	IYSUVAFFXBQGFQ-LBPRGKRZSA-N	455.421	3.160	0	1	JGAF	
CC(=O)O[C@@]1(C)[C@@H](COC(=O)c2ccccc2)O[C@H](n2cnc3c(NC4CC4)ncnc32)[C@]1(C)F	58592467	XUYCUBQFQYVUAX-WFBMQCHUSA-N	483.500	3.205	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)c2ccco2)C1	82200414	UNXJVASIOIBLAB-UXHICEINSA-N	458.555	3.446	0	1	JGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C(C)C	82236151	MATYRKVTQODJJN-LADGPHEKSA-N	486.657	3.201	0	1	JGAF	
Cc1nn(-c2ccccc2)c2sc(C(=O)N[C@H](C)CN3CCN(c4ncccn4)CC3)cc12	84425530	XXVLAXRNSXALSX-QGZVFWFLSA-N	461.595	3.126	0	1	JGAF	
Cc1cc(NS(=O)(=O)c2ccc(N3C(=O)c4c(F)c(F)c(F)c(F)c4C3=O)cc2)no1	84669006	HBWQACQWXWNBIX-UHFFFAOYSA-N	455.345	3.141	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@@H]1C	95687649	DGXDTKSMQYRTQH-IXFSTUDKSA-N	488.629	3.349	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccncc1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95688565	MWXNSOOKWBVWAA-PMAPCBKXSA-N	482.581	3.077	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)CC1CCCC1	95699522	RITCBQYUAQAIPZ-RZQQEMMASA-N	489.476	3.340	0	1	JGAF	
COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)CC2CC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	95702172	YGSBMQMRHFHTDU-HHJKRLRDSA-N	488.650	3.473	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21	95889291	WOGVLEJWNOONIW-QMIHWGKISA-N	460.433	3.072	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2)c1cccnc1	95901544	AAXDVORIQTTZBB-UQCMEGJUSA-N	499.567	3.303	0	1	JGAF	
C[C@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1	95901680	ISBRQPNQXSURAN-KCFOJUKOSA-N	494.588	3.314	0	1	JGAF	
C[C@H]1CN(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](O)[C@@H]1O	96177763	ZMQULAUEBOMRLG-MLORMASFSA-N	457.452	3.164	0	1	JGAF	
O=S(=O)(NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ncn[nH]1	114981916	LZVMIXLKUFZXIB-NRFANRHFSA-N	488.013	3.124	0	1	JGAF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@H](c3ccc(O)cn3)CC2)C1	143891767	ZXLRVOHADIRDTA-RHDGDCLCSA-N	476.499	3.063	0	1	JGAF	
C[C@H](Nc1ncnc(N)c1C#C[C@@H](C)O)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1	209605380	GLZTYCNWUIEVIB-CABCVRRESA-N	460.925	3.317	0	1	JGAF	
CN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-n5nccn5)cc4)cccc3c2F)CS1(=O)=O	219647910	IFRGEJIEYBKOKV-NRFANRHFSA-N	470.555	3.093	0	1	JGAF	
CC[C@@H]1C[C@]2(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C[C@H](N[C@@H]3CCOC[C@@H]3OC)C[C@@H]2O1	221264407	PWUWHWVTTQBHPZ-VVXVREJWSA-N	497.558	3.095	0	1	JGAF	
CC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@H]3C[C@H]32)c2ccncc12	473228800	OOQHVHDDYCWZHF-XWIAVFTESA-N	482.338	3.025	0	1	JGAF	
COC(=O)c1cc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2c(F)c1Nc1ccccc1	586939133	NGHVJVQVHBHYPK-GFCCVEGCSA-N	472.502	3.005	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(C2CC2)C(=O)c2cc(OC)cc(OC)c21	587475428	LVQAZFPYUSBVJJ-RUZDIDTESA-N	451.475	3.367	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(N3CCN(C)CC3)cc1S(C)(=O)=O)CC2=O	587489467	VBFKZMYRBLYHAR-QFIPXVFZSA-N	458.580	3.207	0	1	JGAF	
CCOC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587582706	NPQMOFOHXZBKKY-FBIATWESSA-N	473.481	3.314	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(=O)(=O)NCCCC(=O)O)cc2)N1	587840894	OALPPDHGTRJCBL-FKIZINRSSA-N	485.375	3.355	0	1	JGAF	
O=C(O)c1cccc2c1CCN[C@@]2(CC1OCCO1)c1ccc(I)cc1	963127496	YBCBDDHBIKFTMU-FQEVSTJZSA-N	465.287	3.142	0	1	JGAF	
COc1cc2c(cc1OC)[C@](C)([C@H](N=O)C(C)=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963733725	YVTKYVCJXRIGNF-ILBGXUMGSA-N	463.490	3.392	0	1	JGAF	
O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(N[C@H](CO)Cc3ccccc3)nc2C1	1772654706	KUJFFJGMBGZCDR-WMZHIEFXSA-N	499.974	3.086	0	1	JGAF	
C=CC(=O)N1CC2(CN(Cc3ccc([C@@H](C)Nc4ncc5c(n4)N(C(C)C)C(=O)OC5)cc3)C2)C1	1857590422	LYWOBNAJYBPGQS-GOSISDBHSA-N	476.581	3.345	0	1	JGAF	
O=C(N[C@H]1CCCC[C@@H]1O)[C@@H]1CN(Cc2ccc(-n3cccn3)cc2)c2cc(F)ccc2O1	1857750623	KUYMSRXPCRSGHT-SSPYTLHUSA-N	450.514	3.199	0	1	JGAF	
C[C@H](C[C@@H](O)CC(C)(C)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356285133	OXSBBBPDYVCAKC-XTHKTHEASA-N	452.676	3.496	0	1	JGAF	
C[C@@H]1CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6C(=O)CC(C)(C)O5)C(C)(C)[C@H]3C[C@@]12C(=O)N4	2356328207	QHKDAOMEFDLNBK-PHNZGBNMSA-N	463.578	3.019	0	1	JGAF	
C[C@@H]1O[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]([C@H](C)O)CC[C@@]43O)C2)C[C@H](O)[C@H]1O	2356764813	OONXNTUZEDPBLV-ZJKJZGTLSA-N	464.643	3.303	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)c3ccco3)C2)c1	785202	QYDSSTMWBJKFIA-VXKWHMMOSA-N	494.544	3.422	0	1	JGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1Sc1ccccc1)OCc1ccccc1	3936805	LKVLCOTZWXWKQV-FBLLAGFSSA-N	475.570	3.257	0	1	JGAF	
COc1cc2c(cc1OC)[C@H](C(=O)N1CCC(C(N)=O)CC1)[C@@H](c1ccc(SC)cc1)N(C)C2=O	4176520	FUMRWITZIQNBIL-XZOQPEGZSA-N	497.617	3.060	0	1	JGAF	
CCC(=O)NC[C@H](O)c1cc(Br)c(OCCCN(C)C)c(Br)c1	14594691	GKDADAZSDAVNDP-AWEZNQCLSA-N	452.187	3.102	0	1	JGAF	biogenic
CCN(CC)CCN1C(=O)[C@@](O)(c2cccc(Cl)c2)c2c1cc(C(N)=O)cc2C(F)(F)F	28337265	VAWMKVFGBRIXPW-OAQYLSRUSA-N	469.891	3.382	0	1	JGAF	
Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)F)c2)C(=O)NC(C)(C)C)c(C)c1	28952435	USLMKTKWYUXICE-NRFANRHFSA-N	488.579	3.160	0	1	JGAF	
COc1ccc(CCN(C)C[C@H](C)CN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC	29311091	RUBVMXOPCVXPKD-IBGZPJMESA-N	470.610	3.459	0	1	JGAF	
C[C@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2cccc(COc3ccccc3C(N)=O)c2)CC1	38217784	GFQYMQNKGPTUFC-FQEVSTJZSA-N	487.556	3.116	0	1	JGAF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCOCC3)[nH]c3ccc(Cl)cc23)c1	71316278	RSMDWRBHFSCRLN-UHFFFAOYSA-N	475.998	3.333	0	1	JGAF	
O=C(NCCCC[C@@H](CO)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)OCc1ccccc1	82085014	WDDJEZPHWYITMR-IBGZPJMESA-N	481.505	3.258	0	1	JGAF	
COc1cc2nc(NCCCN3CCN(C)CC3)nc(NCCc3ccccc3)c2cc1OC	82128295	KIYAQIXUEABDSN-UHFFFAOYSA-N	464.614	3.351	0	1	JGAF	
CC(=O)NCCNC(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1ccccc1F	82153078	MMURPZHQEZVONQ-UHFFFAOYSA-N	455.921	3.457	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](C)[C@H](O)c3ccccc3)N(C(=O)c3ccco3)C2)c1	82213782	GOVCIRZOPABOBU-KLDBBTDTSA-N	478.545	3.326	0	1	JGAF	
O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCc1cccc(F)c1	95676330	ORVKPQZRJOTCIB-VAMGGRTRSA-N	481.446	3.357	0	1	JGAF	
O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCc1cccc(F)c1	95676333	ORVKPQZRJOTCIB-XUVXKRRUSA-N	481.446	3.357	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95677262	JZSLTRUJUOZFGD-GVAUOCQISA-N	459.546	3.345	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)Oc2cc(-c3ccncc3)ccc2S1(=O)=O	95702339	RGAHYZNMSVUCBA-OHUGHZGNSA-N	496.633	3.044	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95710829	YKNSDRHVWVPHRJ-YVHKJVDXSA-N	472.561	3.159	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Cc1ccccc1)CC31CCN(C(C)=O)CC1	95796075	GRSVXADTYXPAPU-XMMPIXPASA-N	475.589	3.185	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(CC1CC1)CC31CN(S(=O)(=O)c2cccc(F)c2)C1	95868611	LUSGRBODKIFFNH-QFIPXVFZSA-N	485.581	3.017	0	1	JGAF	
COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCn3cc(-c4ccccc4)nn3)O[C@@H]2CO)cc1	95905227	UUZPIDYGQWUWPP-QZNHQXDQSA-N	451.527	3.074	0	1	JGAF	
CS(=O)(=O)c1ccc(-c2cccc3nc(Cc4cccc(CN5CCOCC5)c4)nn23)cc1	96169640	KPSIWIVHGWOLBG-UHFFFAOYSA-N	462.575	3.223	0	1	JGAF	
Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)C[C@H]5C[C@H]6CC[C@@H]5C6)CC4)c(F)c3)C(=O)O2)nn1	96903544	MLKCEMFAEYMVSN-HIUFNZKISA-N	496.587	3.226	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2CNS(=O)(=O)c2ccc(Cl)s2)c2ccccc21	147852967	QOXJUBYFDFLJBQ-NEPJUHHUSA-N	499.977	3.206	0	1	JGAF	
COc1cc([C@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O	169687289	WHELBDIVNQHAAJ-CVEARBPZSA-N	475.251	3.209	0	1	JGAF	
CC(C)OC(=O)N[C@@H](Cc1ccc(NC(=O)c2cccc(Nc3nc(O)c[nH]3)c2)cc1)C(=O)O	169717975	BIAYEWRLSABXRF-SFHVURJKSA-N	467.482	3.242	0	1	JGAF	
O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(OCc3ccncc3)ccc1-2	209717577	PNSQAZZPTUSUCP-FQEVSTJZSA-N	470.485	3.054	0	1	JGAF	
COc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@H](O)C2)cn1	224436306	BJFPQEHWXQDXQD-INIZCTEOSA-N	475.427	3.269	0	1	JGAF	
CN1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(S(C)(=O)=O)c2)CC1	587605236	BNKMIBYVFDDGQF-ZEQKJWHPSA-N	494.569	3.250	0	1	JGAF	
CN1CCN(c2cc(S(C)(=O)=O)ccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1	587607536	NAUKGEMJYCJSTR-BVAGGSTKSA-N	494.569	3.250	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(C(=O)NCCC(=O)O)Oc3ccccc32)N1	587756958	SUNPCASIARLCJF-AMXDTQDGSA-N	475.314	3.233	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCCCN2C(=O)[C@@H]3[C@@H](N=CN3C)N(C)C2=O)N1	587773223	XTYRLEPWUKENFC-OWOFKTBISA-N	494.409	3.070	0	1	JGAF	
COc1ccc2c(c1)[C@@]1(N[C@H](C(=O)O)Cc3cccc(F)c31)C(=O)[C@@H](c1ccc(OC)c(OC)c1)O2	962909112	VZCFCKCVJDWAGT-MATUZCBOSA-N	493.487	3.397	0	1	JGAF	
CC[C@@]1(c2c[nH]c(C(=O)NCCOC)c2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962924961	PFIRRUTXXOICRG-OZXSUGGESA-N	479.533	3.141	0	1	JGAF	
CCCCc1ccc([C@@]2(CCC(=O)OCC)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963216450	CXZYZHUOTPECKO-BERHBOFZSA-N	478.593	3.097	0	1	JGAF	
CCOC(=O)CC[C@]1(c2cccc(CN3CCC4(CC3)OCCO4)c2)NCCc2ccc(O)cc21	963352638	MUWMJGZLTRUOKN-MUUNZHRXSA-N	480.605	3.464	0	1	JGAF	
Cc1cc2c(cc1O)[C@@]1(N[C@H](C(=O)O)C2)[C@@H](N)CCc2ccccc2[C@H]1CC(=O)OC(C)(C)C	963493729	WTAGGGWUMNRHIO-RFDPFLLZSA-N	466.578	3.284	0	1	JGAF	
Cc1nc2c(s1)[C@@]1(CCC2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963666145	KEBZUYPICQDBAV-WDZJFXIESA-N	477.586	3.145	0	1	JGAF	
O=C(NCC(=O)N1CCOCC1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1	1772655546	LKZZJIREYRTGKC-UHFFFAOYSA-N	460.412	3.030	0	1	JGAF	
Cc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C(=O)/C=C/c2cccnc2)cc1	1857583059	VRXIWILLVBFQKX-SDNWHVSQSA-N	465.575	3.249	0	1	JGAF	
CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)C1=O	1857631334	DREXABSQFKJHIP-CBZJRKILSA-N	490.560	3.386	0	1	JGAF	
OC[C@@H]1[C@H](O)C[C@H](NCc2ccc(C(F)(F)F)cc2)[C@@H]1Cc1ccnc(-c2cccnc2)n1	2356289362	USWHGQUOEUFKSK-CLAROIROSA-N	458.484	3.248	0	1	JGAF	
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356461500	IYHVRAMISWFIRU-BZDYCCQFSA-N	462.583	3.427	0	1	JGAF	
Cc1nc(-c2ccco2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)Cc2ccccc2)n1	2356866570	WFURMCJYJZUEEI-PWRODBHTSA-N	452.580	3.342	0	1	JGAF	
Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCc3ccccc3)c3cccc(C)c3C)n2)o1	4400492	JWYVUVCXGGLFAI-UHFFFAOYSA-N	458.522	3.208	0	3	JGAF	
O=C(NC[C@@H]1CCCO1)C1=CC2=N[C@@H](c3ccc(Br)cc3)C[C@H](C(F)(F)F)N2N1	100526047	GFXQGIZSAJIWBO-SQWLQELKSA-N	473.293	3.223	0	3	JGAF	
CCOc1ccc(-c2cn([C@@H]3OC[C@@H](O)[C@H]3O)c3ncnc(Nc4ccccc4OC)c23)cc1	13674255	MIQAOHJLEVIQRH-OPJGWUQDSA-N	462.506	3.500	0	1	JGAF	
Cc1sc2nc3c(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cccn3c(=O)c2c1C	20131292	OSNQVJUSLCMXRA-UHFFFAOYSA-N	476.558	3.213	0	1	JGAF	
CN1Cc2cccnc2[C@H](N2CCN(C(=O)CC3CCNCC3)CC2)c2ccc(Cl)cc21	26567706	NODCPYXVSJJUMR-RUZDIDTESA-N	454.018	3.308	0	1	JGAF	
COc1ccc(COCC(=O)N2C(=O)[C@@H](C)[C@H]3[C@@H](C(=O)OCc4ccccc4)CC[C@@H]32)cc1	27519454	QMRZRXOWKLUVIY-RTRGAHGLSA-N	451.519	3.355	0	1	JGAF	
Cc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1Br	28702828	BPKCVPQTTDYEFX-UHFFFAOYSA-N	491.415	3.213	0	1	JGAF	
COC(=O)/N=c1/[nH]c2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(F)c3F)cc2[nH]1	35971695	PUWXNZTYMLLTDO-QHCPKHFHSA-N	450.401	3.295	0	1	JGAF	
COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@H]2c2ccc(C(F)(F)F)cc2)cc1	45254900	DWJWXWBJERBHCG-SFHVURJKSA-N	457.474	3.200	0	1	JGAF	
C[C@@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1	45356803	OWDPXHBMBWIJAY-NRFANRHFSA-N	467.577	3.270	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(COC(C)(C)C)c(O)ccc3nc2-1	71329999	GGMFBZPPYXUEGP-VWLOTQADSA-N	450.491	3.100	0	1	JGAF	
Cc1ccc(-c2nc(C(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(N)=O)co2)cc1	82072469	VNYMMOGLAIAZKQ-FQEVSTJZSA-N	464.522	3.330	0	1	JGAF	
COCCCN(C(C)=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21	82180723	CPGYRHFMYIEYNV-GOTSBHOMSA-N	485.625	3.497	0	1	JGAF	
CC(C)(C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1	82201391	YBZDASUXWBFDAQ-UHFFFAOYSA-N	487.560	3.232	0	1	JGAF	
CCN1C(=O)[C@@]2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)N=C1C	84668999	PVGJIXCKKYBBMR-VWLOTQADSA-N	496.637	3.112	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1	95575786	CPFBGJDRVUGVPO-UHFFFAOYSA-N	492.573	3.492	0	1	JGAF	
O=C(NC1Cc2ccccc2C1)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1	95881363	MUZWFXAYMKAHQW-GDWZEYGFSA-N	485.628	3.073	0	1	JGAF	
O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2c(O)[nH]ccc-2n1	100935044	JVQJCQBAVSSDPP-UHFFFAOYSA-N	476.967	3.121	0	1	JGAF	
C[C@H]1CN(c2ncc(C(=O)NC3[C@@H]4CC5C[C@@H]3CC(O)(C5)C4)c(C3CCCC3)n2)C[C@@H](C)O1	103247110	LZSHNCJHTRPTNG-VBNHSVQCSA-N	454.615	3.417	0	1	JGAF	
Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCOc1ccc(C(=O)NO)cc1	116706327	VABYQEPQRRURIF-UNOMPAQXSA-N	478.480	3.191	0	1	JGAF	
C[C@H](CO)CCC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	136135136	OVRQFVWSTBRXSY-DMSIPSRZSA-N	452.676	3.498	0	1	JGAF	
CC1=C(C(=O)Nc2nncs2)[C@@H](c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1	139373022	GBHCOJPBNMRJIK-HNNXBMFYSA-N	469.918	3.091	0	1	JGAF	
CCNC(=O)Nc1nc2cc(-c3ccc(OCCN(C)C)nc3)c(OC[C@@H]3CCOC3)nc2s1	169340134	CVVCAVDFCYVKTH-OAHLLOKOSA-N	486.598	3.250	0	1	JGAF	
Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@@H]3CCCC[C@@H]3CO)cc2F)cn1	224733430	IMPLERZLMYBQIS-OXQOHEQNSA-N	456.543	3.361	0	1	JGAF	
COc1cc(C2=NO[C@H](COCc3cn(Cc4cc(C)cnc4Cl)nn3)C2)cc(OC)c1OC	299860964	KCSOELGXWACUHU-SFHVURJKSA-N	487.944	3.419	0	1	JGAF	
CSc1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2c1	586961150	PYGBUBDZGORENY-UHFFFAOYSA-N	456.549	3.227	0	1	JGAF	
O=C1CCC(=O)N1Oc1ccc(ON2C(=O)CCC2=O)n1-c1ccc(-c2cccc(F)c2)c(F)c1	587943423	AITXKZZZVMUARO-UHFFFAOYSA-N	481.411	3.308	0	1	JGAF	
CC[C@H]1CCN(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1	653848283	GUCPBGASWKRQJD-CYFREDJKSA-N	484.591	3.174	0	1	JGAF	
CC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@]12N[C@H](C(=O)O)Cc1cc(F)ccc12	962900427	QWDNJGFHSILHIJ-DPPGTGKWSA-N	458.489	3.420	0	1	JGAF	
NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)c1	1772608732	AOHKATYJFHGYRV-YPKPFQOOSA-N	454.530	3.296	0	1	JGAF	
NC[C@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncc(F)c2)C[C@H]1O	1772623152	TTYAYOHWYHDSHW-MGPUTAFESA-N	491.445	3.189	0	1	JGAF	
COC[C@H](C)n1c(-c2cn3c(C)nnc3c(NC(C)C)n2)nc2ccc([C@@H]3CN(C)CCO3)cc21	1772647693	CXONKJJMKHHKQE-AOMKIAJQSA-N	478.601	3.480	0	1	JGAF	
N=c1[nH]ccc2c(S(=O)(=O)NCCNC/C=C/c3ccc(-c4cccnc4)cc3)cccc12	1857565601	PIQJKCOOFZBKSJ-DUXPYHPUSA-N	459.575	3.291	0	1	JGAF	
CC(=O)N1CCC(N=c2[nH]c(-c3cccc(C(F)(F)F)n3)nc(=NC3CCC(F)(F)CC3)[nH]2)CC1	1857770818	PVZIUYNREPTYEJ-UHFFFAOYSA-N	499.488	3.209	0	1	JGAF	
C[C@@H]1[C@H](O)CC[C@@H]2C[C@H](CCCCCCC[C@@](O)(CNC3(C)CCNCC3)CC(=O)O)C=CN21	2356292348	POHFZKBODZIYAK-PMYGBKNJSA-N	479.706	3.402	0	1	JGAF	
C[C@@H]1C[C@]2(OC(=O)C=Cc3ccccc3)C(=O)[C@]3(C)[C@@H]4[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@H](O)[C@H]2[C@H]1O	2356484759	GYAAJCZJHMMJNM-LTRDWMLCSA-N	482.617	3.382	0	1	JGAF	
COC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)[C@@H]4C=CC[C@H](C)C4)CCC[C@@H]3[C@H]2[C@@H]1C	2356650815	RWWCRJCTYATQKZ-YJVCXHFMSA-N	471.594	3.404	0	1	JGAF	
COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O	36384238	YWYIUYZBBNXROC-NZQKXSOJSA-N	495.551	3.414	0	3	JGAF	
CCCCn1c(=O)c2nn(S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2n(CCCC)c1=O	1549399	YDYQYVQDOVMVKT-UHFFFAOYSA-N	460.600	3.494	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@H](CO)CC(C)C)c1	4380672	DMDDVYWOMGXEOE-ODGPQVTHSA-N	484.593	3.027	0	1	JGAF	
COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@@H]2NS(=O)(=O)c1ccc(C)cc1	12531631	IXZNJCCLKOYAMI-NBMBROAQSA-N	480.671	3.152	0	1	JGAF	biogenic
CC[C@H](C)CC(=O)O[C@H]1C=C2C(COC(=O)CC(C)(C)O)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@@]12CO2	14771236	OOOMMEPVIHNIQK-YDTMKEJBSA-N	494.581	3.193	0	1	JGAF	endogenous,in-man
COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC(C)=O)cc1OC(C)=O	15117443	JIZOXXYYJBCWAJ-UHFFFAOYSA-N	458.419	3.345	0	1	JGAF	biogenic
CC(=O)CN(CCCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1	26843159	ORMSCHYATCFWCN-UHFFFAOYSA-N	464.591	3.313	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCCc3cc(Br)ccc32)cc1N1CCNCC1	27640014	SDDYVBFUBSBDIV-UHFFFAOYSA-N	466.401	3.009	0	1	JGAF	
O=C(NCCO)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1	82197405	ZYNXOXDGGGJBMX-ZCYQVOJMSA-N	489.572	3.215	0	1	JGAF	
CN1CCN(c2ccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)cc2)CC1	84727474	OJYGBLKQPJSZIR-UHFFFAOYSA-N	462.579	3.295	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc2ncc(-c3cccnc3)cc2C1=O	95702005	VVPBFVZIGKKTGA-IMWIBFENSA-N	480.609	3.402	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)Cc1ccncc1	95702201	HYWAXWIQAKBFQX-FHAGJXEFSA-N	496.633	3.044	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)c2ccccn2)C[C@@H]1C	95796658	ICZJHRYDJKYLQD-XFAGBWLFSA-N	494.592	3.077	0	1	JGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccccc1)O2	95825135	ZPQZMRPPCAYKJS-IPVFLDMMSA-N	496.652	3.498	0	1	JGAF	
O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1CC1CC1)N1CCCCC1	95881137	CUPUPVITSIPWIV-KZKYLIHBSA-N	465.569	3.041	0	1	JGAF	
CC(C)COC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1	118808037	UYKHLAQFMHOIFI-UHFFFAOYSA-N	462.558	3.003	0	1	JGAF	
COC(=O)C(C(=O)OC)[C@@H]1O[C@@]23CN(S(=O)(=O)c4ccc(C)cc4)C=C[C@@]2(C)[C@@H]3c2ccccc21	169340595	UZUNWSDRIZYWFI-FIKUDORNSA-N	497.569	3.089	0	1	JGAF	
CNC(=O)c1nn(CCC(F)(F)F)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1	169701659	FJIVDCGXYQUGFB-UHFFFAOYSA-N	474.447	3.253	0	1	JGAF	
O=C([C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCC[C@@H](O)C1	225152789	MAOCFORFTFGOFB-GXTWGEPZSA-N	481.603	3.426	0	1	JGAF	
O=C(NCCN1C[C@H]2CC(n3c(=O)[nH]c4ccccc43)C[C@@H]2C1)c1ccc(Br)cc1	299820383	BDLFMICJAUCMKZ-IAGOWNOFSA-N	469.383	3.405	0	1	JGAF	
CCCCN(CCCC)c1ccc(-c2nn(CCS(N)(=O)=O)c(=O)c3ccccc23)c(O)c1	587665207	IUMZCGFHYPWJOB-UHFFFAOYSA-N	472.611	3.464	0	1	JGAF	
COC(=O)c1c(CC(=O)O)[nH]c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587793598	RKBARCVDYBFSCN-LXGOIASLSA-N	453.308	3.436	0	1	JGAF	
Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4cccc(O)c4n3)nc21	653782768	VDCIQZDJTZUTAY-UHFFFAOYSA-N	495.467	3.437	0	1	JGAF	
CC(C)(C)OC(=O)N1CC[C@]2(CC1=O)c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C	963146385	NCHAGWPEHFOKPR-ASSNKEHSSA-N	467.544	3.142	0	1	JGAF	
CCn1cc([C@@]2(CN3CCOCC3)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c(C)n1	963186420	TZYHEORWKGGOTF-CTNGQTDRSA-N	486.922	3.058	0	1	JGAF	
C=CC(=O)Nc1ccccc1[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(OCCOC)cc3)nn21	1772641439	HDOYBSYHRJWGJH-FQEVSTJZSA-N	461.522	3.204	0	1	JGAF	
Cn1c(=O)n(CCC(C)(C)O)c2cc(N=c3[nH]c(N4CCC(F)(F)CC4)ncc3Cl)ccc21	1857616530	WBWCRVDICXCMSW-UHFFFAOYSA-N	480.947	3.345	0	1	JGAF	
CC[C@H](O)CC[C@@H](C[C@H](CCc1cc(OC)c(O)cc1C1=C[C](N)NC=C1)OC(C)=O)OC(C)=O	2356831745	GJWPONNASVFVDQ-FKBYEOEOSA-N	489.589	3.086	0	1	JGAF	
CC1=C[C@H](CNC(=O)c2cccnc2)[C@@H](C(C)C)C[C@@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1	2356845725	HSSRGPSDGIOIEV-UBFVSLLYSA-N	476.645	3.363	0	1	JGAF	
O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN(c2nnc(-n3cccc3)s2)C1	6578001	XUSUDJFSKNZGCV-HXUWFJFHSA-N	450.612	3.326	0	3	JGAF	
C[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1	786885	JBJPKHSDWWXENU-DFBJGRDBSA-N	492.620	3.020	0	1	JGAF	
O=C1CC2(CCCC2)[C@@H](C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)O1	13650170	OKYUOPQSBVIWPC-OAQYLSRUSA-N	456.612	3.191	0	1	JGAF	
O=C(O)C[C@@H](NC(=O)[C@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2ccsc2)c1	13803141	RIURMXCCOAPSBY-WMZHIEFXSA-N	498.649	3.461	0	1	JGAF	
CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)c1c[nH]c2ccccc12	26184120	AYDXNOSBFGCYCO-RUZDIDTESA-N	468.557	3.284	0	1	JGAF	
COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCNCC3)cn2)c(F)c1	36161658	UOIJVMPIYFAHNA-UHFFFAOYSA-N	466.488	3.471	0	1	JGAF	
COc1ccc(-c2noc(CN3CCN(c4cc(Nc5cccc(O)c5)ncn4)CC3)n2)cc1	40410087	CPEPDJRDQJACAZ-UHFFFAOYSA-N	459.510	3.307	0	1	JGAF	
CC(=O)O[C@@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)[C@@H]12	40914461	DWFZNIQAXOOQFI-KVRKYKLUSA-N	497.611	3.247	0	1	JGAF	
O=C(O)C[C@H]1CCN(C(=O)C2CCCC2)C[C@@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1	50806776	XQUJYALYXJUIHB-RTWAWAEBSA-N	482.625	3.486	0	1	JGAF	biogenic
CC(=O)N1CCN(C(=O)c2ccc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)cc2Cl)CC1	72122927	OCYFBSQTNFAMNM-UHFFFAOYSA-N	478.944	3.129	0	1	JGAF	
CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(Cc4ccccc4)nc23)cc1	73311028	GEWUFOXOPUAMSC-UHFFFAOYSA-N	464.547	3.203	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCOc1ccccc1	82214396	BWTSOPQCXSQLLU-RREHGJRVSA-N	452.551	3.343	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2OC[C@H](C)NC[C@@H]1C	95566602	COKDVTXOINHTAY-KXNSMUHISA-N	484.553	3.153	0	1	JGAF	
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2ccnc(C)n2)C3)cc1	95588848	OESWUISVDCHYDK-KRWDZBQOSA-N	488.596	3.171	0	1	JGAF	
COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)CC2CCOCC2)O3)c1	95700335	PQVQCZIPTIKTIK-UNVFRBQDSA-N	497.636	3.336	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(CC1CC1)CC31CN(S(=O)(=O)c2cccc(F)c2)C1	95868612	LUSGRBODKIFFNH-JOCHJYFZSA-N	485.581	3.017	0	1	JGAF	
CC(C)N1CCC[C@@H](CC(=O)[C@H]2C[C@H](O)CN2c2nc(Nc3cn(C(C)C)cn3)c3cccn3n2)C1	96177872	HLGDODGFNKZXKT-JAXLGGSGSA-N	494.644	3.270	0	1	JGAF	
CC1=C(C(=O)Nc2ccon2)[C@@H](c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1	139371370	ZNYWPNZSBIAKOL-KRWDZBQOSA-N	452.862	3.228	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccc(Cl)cc1	169353542	QEXRBLBPEYFLTC-IPJJNNNSSA-N	468.937	3.429	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CNc1ccccn1	299825594	LWNBEHAOQUHECB-SANMLTNESA-N	454.486	3.087	0	1	JGAF	
O=C(N[C@H](CCO)c1ccccc1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1	299845209	RPRVUOXQEPYKOZ-NJDAHSKKSA-N	459.550	3.451	0	1	JGAF	
NC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1	473118016	JZIOFLIRALQRJW-HSZRJFAPSA-N	486.494	3.232	0	1	JGAF	
CN(C)CCOc1ccc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2c1	586950939	MYCBYMLOEVUPDW-UHFFFAOYSA-N	457.600	3.436	0	1	JGAF	
Oc1nc(S)nc2[nH]c(-c3cc(I)ccc3I)nc12	587178744	KNORMSNEJNNYKV-UHFFFAOYSA-N	496.071	3.223	0	1	JGAF	
CN(C)C(=O)c1ccc2c(c1)[C@@]1(C=C(C(=O)O)N(C)C=C1OCc1ccccc1Cl)NCC2	962928598	SEOFIZUBLHEQLO-RUZDIDTESA-N	467.953	3.355	0	1	JGAF	
COC(=O)C[C@@]1(c2ccccn2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N	963158767	NTQUKSKIMFDNJI-AREMUKBSSA-N	461.518	3.186	0	1	JGAF	
C[C@@]1(c2ccc(OCCF)cc2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963700325	DFZRHXSUKZYGCR-PNIUZAESSA-N	492.547	3.412	0	1	JGAF	
COCCNC(=O)CN(C)C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1	1772629689	LJBAITBXCYABLM-UHFFFAOYSA-N	462.428	3.276	0	1	JGAF	
Oc1nc(N2CCO[C@H](C(F)(F)F)C2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1	1772640868	FHDKMVFSFBDPQL-DOMZBBRYSA-N	480.516	3.390	0	1	JGAF	
Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@@](=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl	1857583702	WIUMILLPQQTERU-QLCIJSRNSA-N	483.373	3.449	0	1	JGAF	
COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)c1	2356750893	LVIRZOOCUHJQQF-RTAAPDIRSA-N	492.535	3.344	0	1	JGAF	
CC(=O)N1CCCc2cc(S(=O)(=O)N[C@H](C(=O)N[C@H](C)c3ccccc3)C(C)C)ccc21	4142168	XQWKAZIPMRLLQF-HXOBKFHXSA-N	457.596	3.166	0	3	JGAF	
COc1ccc([C@H]2[C@@H](C(=O)NCc3ccccn3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1	13147420	LXYCKQUKBQBADF-ZEQRLZLVSA-N	461.518	3.334	0	3	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)C(=O)Nc1ccccc1	61947360	KHSSZEOFSRTVDG-NJNPRVFISA-N	454.571	3.137	0	3	JGAF	
O=C(O[C@@H]1C[C@](OCCCc2ccc(Cl)cc2)(C(=O)O)C[C@@H](O)[C@H]1O)C1CCCCC1	3804362	BLHVYEJVYHTIBI-URFJDIBFSA-N	454.947	3.120	0	1	JGAF	
COc1ccc(-c2nc(CNC(=O)C3=NNC(=O)CC3)sc2-c2ccc(OC)cc2)cc1	13735826	VAUYHJTYTYEXGI-UHFFFAOYSA-N	450.520	3.377	0	1	JGAF	
CC(=O)O[C@H]1C[C@@H](C(=O)NC2CC2)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O	28526177	HUQGTFWUSCBZGA-UGDITCFWSA-N	457.523	3.106	0	1	JGAF	
O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2cn1	40953329	IZOHFCRCMJBTBF-YSAQZOOCSA-N	497.595	3.303	0	1	JGAF	
Cc1ncsc1CCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)[C@@H](c1ccccc1)CN2	82208582	SYXRIQDHRWYFFV-HXUWFJFHSA-N	475.574	3.350	0	1	JGAF	
CCCCOCCCNC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1ccco1	82214038	AAHWMGLPTAADGW-VXKWHMMOSA-N	458.555	3.411	0	1	JGAF	
CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C)cc4)c3)c3c(N)ncnc32)C1	95578781	VCAGNTXJCNPFRW-JOCHJYFZSA-N	483.576	3.497	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1nccs1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95691289	AIGQWRJTRGZNLS-LZJOCLMNSA-N	474.627	3.498	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2ccc(NC(=O)Cc3ccccc3)cc2CC1=O	95855857	OSDYIDHMEFCWIS-BUEREQSYSA-N	493.648	3.359	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4OC)cc3C(=O)N2C)O1	95888213	JJYNCQZLHYPURO-KPDCDPCYSA-N	496.564	3.246	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4OC)cc3C(=O)N2C)O1	95888214	JJYNCQZLHYPURO-XTQVGHSUSA-N	496.564	3.246	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1	95891789	ZICSOVZFIWRYCS-VCOUNFBDSA-N	457.571	3.112	0	1	JGAF	
Cc1nnc(C)n1[C@@H]1C[C@@H]2CN(CC[C@H](NC(=O)[C@H]3CCOC3)c3cccc(F)c3)C[C@@H]2C1	101330437	FPQLFTVJQPJHLM-FGOAKDMDSA-N	455.578	3.201	0	1	JGAF	
CCN(Cc1ccccc1)c1ccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)cc1	103301379	SSVKLOINJGQQIS-UHFFFAOYSA-N	465.575	3.494	0	1	JGAF	
CC1=C(C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@]23[C@H](O)/C=C\[C@@](C)(O)C[C@@H](C)C/C=C/[C@H]3[C@@H]1O	104367304	UMHVFKLUODBPSC-XJSIJYSTSA-N	451.607	3.311	0	1	JGAF	in-man
CC(=O)O[C@@H]1C[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1	169358789	ZEEYZPOVXZIYAU-CYTXOAHMSA-N	460.567	3.327	0	1	JGAF	
CS(=O)(=O)Nc1ccc(CNC(=O)N[C@@H]2CC(CF)(CF)Oc3c(F)cccc32)cc1F	169704443	BOTDYGQTTZXXJY-QGZVFWFLSA-N	475.464	3.337	0	1	JGAF	
O=C1N=C[C@H](C(=O)NCCCN2CCC(O)(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N1	169716460	WKYKOPZLKCVPEZ-SIKLNZKXSA-N	488.510	3.045	0	1	JGAF	
CCCC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@H]4O[C@@H](C[C@@](C)(O)[C@H](OC)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	195200219	IPJWOGNRRLDDDL-ZDFBVLSVSA-N	452.588	3.400	0	1	JGAF	
CN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc(F)c(F)c4)o3)cc2Cl)CS1(=O)=O	209043853	OYYYHXCXYIRVRS-KRWDZBQOSA-N	473.914	3.202	0	1	JGAF	
COc1ccc(C2(c3ccc(OC)cc3)N=C(N)N(C3CCN(C(=O)c4ccccc4)CC3)C2=O)cc1	218673718	BGUIVSJLZSNGPA-UHFFFAOYSA-N	498.583	3.409	0	1	JGAF	
C[C@H]1CCCC=C[C@@H]2C[C@H](OC(=O)CCCC(=O)NCCCCCCO)C[C@H]2[C@H](O)C=CC(=O)O1	253640346	ZKZSNNPLPPNMIW-OEYYQIPYSA-N	493.641	3.353	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1SC	299882007	PANASJAAKCKNPC-XODARUQUSA-N	471.623	3.127	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O	299885493	VOVPGZBASHUMPQ-ONTLXTELSA-N	497.661	3.456	0	1	JGAF	
COc1ccc2c(C)c(CCc3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)c(=O)oc2c1C	586918062	IDFXURKTEJKSCZ-UHFFFAOYSA-N	455.536	3.330	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc4nc(C)ccc4c3[nH]2)cc1	586939581	AFXAMAFJXVNJLA-NRFANRHFSA-N	463.563	3.370	0	1	JGAF	
O=C(NC[C@H]1CCCO1)c1cc([C@@]2(C3CCCCC3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c[nH]1	962896166	AKRAVSCMPHPMGV-UVWWXKGLSA-N	469.557	3.485	0	1	JGAF	
Cc1nn(C)cc1[C@@](C)(CO)NC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cccn12	1772630956	SRMHFIBYTNQDMC-XMMPIXPASA-N	469.492	3.179	0	1	JGAF	
COc1ncc(-c2ccc3nc[nH]c(=NCCN(C)C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1	1857642060	MWXUHURTXDTHAY-UHFFFAOYSA-N	496.568	3.036	0	1	JGAF	
O=C(N[C@H]1CCCC[C@@H]1O)[C@H]1CN(Cc2ccc(-n3cccn3)cc2)c2cc(F)ccc2O1	1857750622	KUYMSRXPCRSGHT-ODGPQVTHSA-N	450.514	3.199	0	1	JGAF	
C/C=C/C=C/C(=O)N1C[C@]2(CC(c3cccc(NC(=O)CCCCC)c3)=NO2)C[C@H]1C(N)=O	13478564	KIHODMOCADMBJL-ZXHFPWGPSA-N	452.555	3.287	0	3	JGAF	
COC(=O)NC(=O)C[C@@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccc(F)cc21	3793658	NFQIUCNUPRQUGJ-HNNXBMFYSA-N	481.249	3.266	0	1	JGAF	
Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccc(Cl)cc1)c(=O)n2CC(=O)C(C)(C)C	8673864	CMXAJBKOPFEVOB-UHFFFAOYSA-N	461.971	3.493	0	1	JGAF	
COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3cnn(C)c3C)CC2)[C@H]1O	11970392	BBCFNSPKDHZGJI-RPBOFIJWSA-N	460.578	3.117	0	1	JGAF	
COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(C(=O)C(C)C)CCCO2)C(=O)O)cc1	13442316	BKYBRLBEBOMPJQ-SIBVEZHUSA-N	469.534	3.257	0	1	JGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C)C(C)(C)c1ccccc1	13583067	RHRJWGLJUYMZGY-OOJOYEBDSA-N	459.631	3.207	0	1	JGAF	
COc1ccc2c(C)c(CC(=O)N[C@H](CSCc3ccccc3)C(=O)O)c(=O)oc2c1OC	16032662	PBJOIAPCYFBCNK-GOSISDBHSA-N	471.531	3.164	0	1	JGAF	biogenic
CSc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)c1	20106735	WDNZMSUKQNKIIT-XMLSHEPFSA-N	481.618	3.109	0	1	JGAF	
CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]c1=O	26263601	LSNZTLNNCXDDSD-QDSKXPNFSA-N	463.578	3.029	0	1	JGAF	
Cc1cn(-c2cccc(C(=N)N)c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n1	27728501	JBNMTQSSQCWSDW-UHFFFAOYSA-N	474.546	3.031	0	1	JGAF	
COc1ccc([C@@H](Cc2ccccc2)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1	28958041	ZOPWMEPOXLCRCK-JTHBVZDNSA-N	470.591	3.249	0	1	JGAF	
NC(=O)CN1CCC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)CC2)C1	40395509	FHRUVVOXWGOVFG-UHFFFAOYSA-N	490.633	3.422	0	1	JGAF	
COc1ccccc1N1CCN([C@H](C)CCN2C(=O)[C@H]3[C@@H](c4ccccc4N3C)N(C)C2=O)CC1	40980323	XPIKZGSOZVTAGC-UKDVSSAZSA-N	477.609	3.050	0	1	JGAF	
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]1CO	58554919	AQNPJKKYGQVMOS-BGIGGGFGSA-N	477.513	3.087	0	1	JGAF	biogenic
CCOC[C@@H](c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCOCC1	64511774	VOYPRSLUKMTMBM-SFHVURJKSA-N	454.560	3.038	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3cccnc3SC)C2)c1	82214467	HPQNRVGJGTWDMU-LGKPFJOYSA-N	499.633	3.032	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)CN(C)C(=O)c2ccccc2)C1	82219386	OCXQDMQBXPCHAM-CAOCKLPOSA-N	477.605	3.349	0	1	JGAF	
COc1ccc([C@@H]2SCC(=O)N2NC(=O)c2cc(Br)c(Br)n2C)cc1	95557883	SDCOEVUWDFWQNK-INIZCTEOSA-N	489.189	3.478	0	1	JGAF	
O=S(=O)(c1cc(Cl)cc(Cl)c1)c1nnn2c1nc(N1CCOCC1)c1sccc12	95595152	GKSOPMCDNXDDGS-UHFFFAOYSA-N	470.363	3.315	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(F)cc2)Oc2ncc(-c3ccncc3)cc2C1=O	95699782	KXUIKPLCDBFJBJ-NXMSCROESA-N	492.551	3.275	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cccc(F)c2)Oc2ncc(-c3cccnc3)cc2C1=O	95716802	QEFIWTATKKSUON-NXMSCROESA-N	492.551	3.275	0	1	JGAF	
Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@@H]1CO	95864595	HMAQNEDPCLDOSX-ZTFGCOKTSA-N	483.352	3.111	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)c3ccccc3)cc2)cc1	100103383	VICDSQJLWGEBJC-QEIWAGNOSA-N	461.587	3.184	0	1	JGAF	
Cc1ccc(-c2cc(C(=O)N[C@H](C)CN3CCN(S(C)(=O)=O)CC3)cc(-c3nccs3)c2)cc1	113765121	GQHYNFNDADSOGY-LJQANCHMSA-N	498.674	3.481	0	1	JGAF	
CCN[C@@H]1CCc2ccc(CNS(=O)(=O)c3cn(C)cn3)cc2[C@@H]1Cc1ccc(F)cc1	142598794	ACNWCFDXVXOFLC-XZOQPEGZSA-N	456.587	3.288	0	1	JGAF	
CC[C@@H](NC(=O)c1cc(C(=O)N(C)[C@@H](C)C(=O)OC(C)C)n2c1COCC2)c1ccccc1	143800026	MHAATXAOAQHHLA-FXAWDEMLSA-N	455.555	3.312	0	1	JGAF	
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CN(c4nccc(-c5ccccc5)n4)C[C@@H]3C2)c1	167155574	ABKKOOXXHVYISB-SFTDATJTSA-N	451.534	3.241	0	1	JGAF	
CCCOC(=O)N1CCC(CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)CC1	168784333	QLEPBIXAMWJVHY-RBBKRZOGSA-N	497.036	3.009	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1	169303201	JSIVHPBZAGHHLQ-NVLJRBADSA-N	474.527	3.056	0	1	JGAF	
O=S1(=O)[C@@H]2C[C@H]3C=C[C@]2(O3)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(C(F)(F)F)c1	195417537	FAAWNQALUCXMAA-CSEOROSGSA-N	465.493	3.289	0	1	JGAF	
CCN1CC(C)(C)Oc2nc(N3[C@H]4CC[C@H]3COC4)nc(-c3ccc(NC(=O)NC)c(F)c3)c2C1=O	205317738	TZFYFNJSVQNUME-HOTGVXAUSA-N	498.559	3.035	0	1	JGAF	
Nc1cccc(Cl)c1C(=O)NCC1(N2CCN(S(=O)(=O)c3ccccc3)CC2)CCCCC1	223019515	OXHDVKXNKDMECC-UHFFFAOYSA-N	491.057	3.361	0	1	JGAF	
CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(S(=O)(=O)C5CC5)c4)nn23)cc1	299818793	CMWOZPDEAWRWER-UHFFFAOYSA-N	453.545	3.403	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)[C@H](O)c2ccccc2)N(C(=O)Cc2ccccc2OC)C1	299882157	PGKUPUOSNTXFML-DPPFLCKZSA-N	468.594	3.262	0	1	JGAF	
O=C(N[C@@H]1CCCCNC1=O)c1ccc2c(c1)[C@H](NC[C@H]1CCCO1)CC1(CCCCC1)O2	299888118	ZXFNBSGQHXXPEZ-CEMLEFRQSA-N	455.599	3.380	0	1	JGAF	
O=c1oc2ccccc2n1CCCCCN1CCN(CCCn2c(=O)oc3ccccc32)CC1	473081767	DCOMNHZMYXKQAK-UHFFFAOYSA-N	464.566	3.381	0	1	JGAF	
COc1ccc(S(=O)(=O)Cc2nc3c(I)cnc(Cl)c3[nH]2)cc1	586920018	DCFDHEDTRIPHGM-UHFFFAOYSA-N	463.684	3.198	0	1	JGAF	
Cc1c(Br)cnc2[nH]c(CNS(=O)(=O)c3ccc(Br)s3)nc12	586942331	JXVXRHDQUXGZRR-UHFFFAOYSA-N	466.180	3.331	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2[nH]c(-c3cc4cc(Br)c(O)cc4oc3=O)nc12	587001414	ZEQVHVYIATZQHD-UHFFFAOYSA-N	464.297	3.055	0	1	JGAF	
O=C(CCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)Nc1nnc(-c2ccncc2)s1	587024058	MGYRZALBFJUSAQ-UHFFFAOYSA-N	454.825	3.462	0	1	JGAF	
COc1cc2c3c(c1)O[C@]1(c4ccccc4OC(=O)[C@H]1CN1C(=O)c4ccccc4C1=O)[C@@H](C2)C3=O	587437957	MDVQKIQUSAWMQF-TWUWCHPWSA-N	481.460	3.170	0	1	JGAF	
Cc1cccn2c(=O)c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(N3CCN(C)CC3)nc12	587521578	BQWJXJLLJJOWJS-QFIPXVFZSA-N	458.562	3.340	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(CC(=O)OC(C)(C)C)[C@H](C(=O)O)C2)N1	587772860	XMVOJGPAFCXLPU-LJOBPSPCSA-N	471.367	3.208	0	1	JGAF	
CC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@]12N[C@H](C(=O)O)Cc1cc(F)ccc12	962900431	QWDNJGFHSILHIJ-LLGBQNBKSA-N	458.489	3.420	0	1	JGAF	
COc1cccc2cc3c(nc12)[C@@]1(CS(=O)(=O)N(C)c2ccc(Br)cc21)NCC3	963059847	VIPVPSUYFZNTCO-NRFANRHFSA-N	474.380	3.175	0	1	JGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@H]1c1ccccc1-n1ccnc1	963688298	RMJHFMJCTNDXJZ-RNXOBYDBSA-N	482.540	3.075	0	1	JGAF	
CCOC(=O)C1=C(NC(=O)c2c(F)c(F)c(F)c(F)c2F)S[C@H]2CN(CC)CC[C@H]12	1857556329	GMIRMCVTLCXTPT-IUCAKERBSA-N	450.429	3.344	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)C(=C(O)OCC)[C@H]1C(=O)OCC(=O)N[C@@H](C)c1ccccc1	1857743038	DCGYPZVVLZQZKO-LHSJRXKWSA-N	458.511	3.141	0	1	JGAF	
CS(=O)(=O)N1CC=Cc2cccc(c2)NC2=NC=C(C(F)(F)F)C(=NCc3cccnc31)N2	1857743622	WNNZZRWQUYRLFF-UHFFFAOYSA-N	476.484	3.290	0	1	JGAF	
C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C	2356532638	ROPIWDGDGKMOOV-WFTBNJPHSA-N	460.611	3.123	0	1	JGAF	
CCCCN[C]1NC2=C(C[C@]3(C)CC[C@H]([C@H](C)C(=O)N4CCN(C)CC4)[C@H](O)[C@@H]3[C@@H]2C)S1	2356843206	YBUWIEIVDWTTMT-AWWVRVPQSA-N	463.712	3.214	0	1	JGAF	
CC1(C)C(=O)[C@@H]2O[C@@H]2[C@@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321	299872655	UIUKQADPLSFRBN-IZOFSKSDSA-N	456.535	3.201	0	3	JGAF	in-vitro
O=C(NCCc1ccc(F)cc1)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1	791397	MEXZWWQIDRMAFB-GGAORHGYSA-N	454.546	3.155	0	1	JGAF	
C[C@@H](CCc1ccccc1)NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12	2464851	VJEVJUMIFPYNSL-KRWDZBQOSA-N	453.564	3.064	0	1	JGAF	
O=C1O[C@@H](Cn2cc(/C=C/Br)nn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1	13608001	YNCCNWDABLDLNF-GIZXNFQBSA-N	497.346	3.010	0	1	JGAF	
CS(=O)(=O)c1cccc(-c2cc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)c1	14958825	GOBIXGZJSMAOFV-QRWLVFNGSA-N	462.497	3.286	0	1	JGAF	in-vivo
COc1ccccc1N1CCN(CCCN2C(=O)[C@@H]3Sc4ccccc4[C@@H]3N(C)C2=O)CC1	40424608	ASDTZHOGJXDOAQ-XZOQPEGZSA-N	466.607	3.317	0	1	JGAF	
N=C(Cc1ccccc1)[PH](O)(O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	79273724	STGYGMSMDRDKDO-ZEQRLZLVSA-N	494.528	3.442	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccc(F)c1	95900834	OGUMJARTEHRGNP-FWSIMYTDSA-N	491.519	3.174	0	1	JGAF	
O=C(O)[C@]1(OCc2cccc(-c3ccc(OCc4ccccc4)cc3)c2)C[C@@H](O)[C@@H](O)[C@H](O)C1	101025251	UWSKTPXJSANSEO-BGBNXGLDSA-N	464.514	3.149	0	1	JGAF	
COc1cnccc1[C@H]1CC[C@H](N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1	101441531	JBYSLYJGZMRBFN-MOBUCQHHSA-N	490.526	3.366	0	1	JGAF	
Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4cccc(F)c4I)C[C@H]3C2)n1	116822740	IDLZVVLIGWMOOK-KBPBESRZSA-N	466.298	3.046	0	1	JGAF	
CCOC(=O)[C@@H]1C(C)=Nc2ccccc2N=C1NC(=O)CCCN1C(=O)c2ccccc2C1=O	169687381	KELFEONNVVNMFT-OAQYLSRUSA-N	460.490	3.195	0	1	JGAF	
COc1ccc(CC[C@]2(C3CCCC3)CC(=O)[C@H](Sc3nnnn3C)C(=O)O2)cc1Cl	169719625	IGUUNGRBJZTGJP-GHTZIAJQSA-N	464.975	3.411	0	1	JGAF	
CC(C)(O)c1cc(C(=O)NS(=O)(=O)N2CCC2)c(F)cc1OCC12CC3CC(CC(C3)C1)C2	216251655	VGFBSYSJGBYRHZ-UHFFFAOYSA-N	480.602	3.329	0	1	JGAF	
CCOc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C)c3)cn2CC2CNC2)CC1	218702375	GEVIIBINALZINE-UHFFFAOYSA-N	465.577	3.372	0	1	JGAF	
CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O	238732276	RWLDHKGRPLNPBN-SXWHCZBKSA-N	494.654	3.203	0	1	JGAF	
CCC(C)(C)[C@@]1(C(=O)N2CCC[C@H]2C(=O)OC)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962759500	BRPZHAJGPVORDY-HYFFOGBASA-N	454.489	3.128	0	1	JGAF	
CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)c(CC(=O)O)c3)CC2)cc1	1772597169	PZRDMZPMIMAFSH-UHFFFAOYSA-N	452.960	3.265	0	1	JGAF	
O=C(Cn1nc(C(F)(F)F)c2c(-c3ccccc3)c3ccccc3nc21)NCCN1CCNCC1	1772610107	CMJATVOVDFJWNE-UHFFFAOYSA-N	482.510	3.292	0	1	JGAF	
Cc1ccc2c(c1)NC(=O)[C@H](CC(=O)NCCCN1CCN(c3cc(Cl)ccc3C)CC1)O2	6530944	WIJAIGBXTRXSJU-QHCPKHFHSA-N	471.001	3.375	0	3	JGAF	
CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@@]12C	15935639	MRUGXWIPIAZVHR-FKRYTKDZSA-N	450.491	3.474	0	3	JGAF	
COC(=O)C[C@H]1C(C)(C)[C@@]2(O)O[C@]34C[C@@H]2C(=O)[C@]1(C)[C@@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1	100074853	URGZBBCARSDFSL-QNITVFEHSA-N	484.545	3.492	0	3	JGAF	in-vitro
COCc1cn(-c2ccc3c(c2)[C@@]2(CC(=O)N(C)[C@H]2c2ccccc2)C(=O)N3CC(C)C)nn1	203470858	IUHWUKLFBSYUFW-AZGAKELHSA-N	459.550	3.258	0	3	JGAF	
COC(=O)C(=C(/C)c1cc(OC)cc(OC)c1)/C(=C\c1ccccc1)C(=O)NN1CCN(C)CC1	577304	CGYFOHOJSSVQRA-VUVXTBABSA-N	479.577	3.013	0	1	JGAF	
O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(F)ccc(Br)c12	3591429	FHPUNKHJTFLQMK-UHFFFAOYSA-N	458.287	3.237	0	1	JGAF	
Cc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1NC1=N[C@H]2CS(=O)(=O)C[C@H]2S1	9860676	JEBFDLNPIHOASR-ORYQWCPZSA-N	457.621	3.426	0	1	JGAF	
CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(F)c1	13488658	BYMXTSNEMIVBJD-WPFOTENUSA-N	478.605	3.278	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C)C(=O)NCc3cccc(OC)c3OC)cs2)c1	82082952	WZEZCHZDUPOLLH-CQSZACIVSA-N	485.562	3.279	0	1	JGAF	
COc1cc2nc(NCCCN3CCCC3=O)nc(NCCc3ccc(O)cc3)c2cc1OC	82127971	PTVUCTDATNQZEZ-UHFFFAOYSA-N	465.554	3.432	0	1	JGAF	
C[C@@H]1N[C@H](C2CCC(CCCCC[C@](O)(CNC3(C)CCNCC3)CC(=O)O)CC2)CC[C@H]1O	85488088	FMVGSTVBULMVOF-DWMXAGIASA-N	481.722	3.182	0	1	JGAF	biogenic,in-vitro
COc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN[C@H](C)CO3)c1	95688081	BCQFWAVPJHOPPW-YGKZAACZSA-N	470.570	3.433	0	1	JGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c2cccnc2)O3)cc1	95713336	YJJWOXPCFRGRTE-DFIYOIEZSA-N	488.588	3.444	0	1	JGAF	
CCCNC(=O)N1CCC2(CC1)CN(C(=O)CCC)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	95868626	KTMGDMKHXFHHLU-FQEVSTJZSA-N	456.587	3.305	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)N1CCc2ccccc2C1	95887047	OFDCMTXAJHTHOC-NLJWQWLVSA-N	486.559	3.049	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCc3cccc(F)c3)CC[C@@H]21	95889330	AIJCDTFJRLMPMH-SFLYRZDNSA-N	495.551	3.261	0	1	JGAF	
O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NC3CCCCC3)O[C@@H](CO)[C@@H]1O2	95901346	YJICSJBCLFBOIJ-LQZFSELZSA-N	479.577	3.096	0	1	JGAF	
COc1cc(Nc2nc(Cl)nc(Nc3ccccc3NS(C)(=O)=O)n2)cc(OC)c1OC	96273905	KNYQTQPQYMZHJQ-UHFFFAOYSA-N	480.934	3.410	0	1	JGAF	
COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2C[C@@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@]1(C)C2=O	100234298	LBCMMCVJWBRFPN-DZXFIARDSA-N	484.545	3.335	0	1	JGAF	in-vitro
CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCSc3cc(Cl)ccc32)CC1	101441302	DNSYECMOBLFTEO-WOVMCDHWSA-N	460.065	3.255	0	1	JGAF	
CCCOc1ccc(-c2nc(-c3cccc4c3CCN4CC(N)(CO)CO)no2)cc1OCCC	114102942	NBOTXMJUPYPBQH-UHFFFAOYSA-N	482.581	3.026	0	1	JGAF	
N#Cc1ccc(-n2ccc3cc(C(=O)N4CC(N5CCN(C(=O)c6cscn6)CC5)C4)ccc32)cc1	114833514	UEWCDOHYMUBSRT-UHFFFAOYSA-N	496.596	3.241	0	1	JGAF	
COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCCO)CC2	169329144	CKYZNGIJNNUHKU-INIZCTEOSA-N	477.941	3.278	0	1	JGAF	
Cc1ccccc1-c1cn(C2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)nn1	169354108	LUXKLEMXJFEAIZ-RUZDIDTESA-N	479.535	3.348	0	1	JGAF	
CCN(CC)CCCN1C(=O)C(=O)[C@H](C(=O)c2ccccc2)[C@H]1c1cc(OC)ccc1OC	169691383	MSZBZJMZKSQFMB-XZOQPEGZSA-N	452.551	3.387	0	1	JGAF	
COCCN(C)CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccccc2)CC3)n1	169702280	LOFUVYKJPBSYDP-UHFFFAOYSA-N	458.570	3.161	0	1	JGAF	
COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(C)c4CCCO)nc3c2)c1	204154294	SQVQLWPBVNLBGK-UHFFFAOYSA-N	463.538	3.103	0	1	JGAF	
COc1cnc(C(=O)Nc2cnc(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c(Cl)c1	221123311	QDBLNVMBHVAXAF-SJCJKPOMSA-N	461.803	3.411	0	1	JGAF	
CC[C@H]1C2=C3[C@H](CC[C@H]4[C@H](OC)OC[C@](C)([C@@H]34)N(C(=O)OC(C)(C)C)C2)[C@@H](CO)[C@H]1CO	253966608	CUOPYDNUVVZISO-ZLOGCDNTSA-N	451.604	3.194	0	1	JGAF	
CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]31C)OC(=O)[C@@H]2CNc1ccc(C)c(C)c1	299885005	UUMYPOJKEURJMU-MSEXTEFSSA-N	487.593	3.163	0	1	JGAF	
O=C(c1cccc(F)c1-n1nccn1)N1[C@H]2CC[C@H]1[C@@H](COc1nccc(C(F)(F)F)n1)C2	473162457	BKZCDZMSCVMYKU-WWGRRREGSA-N	462.407	3.287	0	1	JGAF	
CC/C(C)=C/C(=O)O[C@H]1C(=O)[C@@H](O)[C@@]2(C)CC[C@H](O2)C(C)(C)/C=C/[C@H](C)C(=O)[C@H](O)C[C@H]1C	473170700	QYBXOOVCAISOJS-QGOQZESMSA-N	464.599	3.311	0	1	JGAF	
COc1ccc(-c2nc3c(O)nc(O)nc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1	586947990	IZLTXUOBPDMCCN-UHFFFAOYSA-N	492.311	3.003	0	1	JGAF	
Cc1cc(Br)cc2[nH]c(-c3c(I)c(C(=O)O)nn3C)nc12	587179880	IDHFRQWACVGERV-UHFFFAOYSA-N	461.057	3.337	0	1	JGAF	
COc1ccc(Br)cc1[C@]1(CCC(=O)O)NCCc2ccc(C(=O)N(C)C)cc21	962933325	UJRAXPFAFHDKIT-JOCHJYFZSA-N	461.356	3.414	0	1	JGAF	
COC(=O)[C@@H]1CN(C)CC[C@@]12c1[nH]c3ccccc3c1C[C@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1	963013018	HUVBNBWHQKQAQC-UTAZYMRLSA-N	495.963	3.293	0	1	JGAF	
COc1ccc2c(c1OC)[C@@](C)(C1=C(C)N(C)c3nnnn3[C@H]1C)N(C(=O)c1ccccc1N)CC2	963147657	RFMBNQQHPVGJEL-YHAMSUFESA-N	489.580	3.171	0	1	JGAF	
Cc1ccc(-c2ncccn2)c(C(=O)N2CCCO[C@@H]2Cc2noc(-c3ccc(F)cn3)n2)c1	1772599134	BYPULLWKKXVXTF-OAQYLSRUSA-N	460.469	3.467	0	1	JGAF	
COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314	1772644777	QZMGFYDYFPSJPI-JEQQIZSISA-N	490.600	3.393	0	1	JGAF	
CC(C)c1ccccc1OC[C@H](O)CN1CCC(NS(=O)(=O)c2cccc(F)c2)CC1	1857639495	KHUCESLAHQBKOQ-HXUWFJFHSA-N	450.576	3.132	0	1	JGAF	
N=c1[nH]ccc2cc(CNC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC3CC3)NC3CCCCC3)ccc12	1911574407	XSTIIYMAULUKBM-RPWUZVMVSA-N	463.626	3.346	0	1	JGAF	
CC(=O)N1CCC(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCc3ccccn3)C[C@@H]2C(C)C)CC1	2356316501	RPXLHIGRULJTBV-SONWIMMPSA-N	468.642	3.317	0	1	JGAF	
CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)N3CCOc4ccccc4C3)c2n1C	12048859	DTMZWNOHNZSJDC-UHFFFAOYSA-N	485.610	3.025	0	1	JGAF	
CCCS(=O)(=O)c1cc(N[C@@H](Cc2ccc(-c3c(OC)cccc3OC)cc2)C(=O)O)ncn1	13439333	MMKDEARGHIPLGR-SFHVURJKSA-N	485.562	3.452	0	1	JGAF	
CC(=O)N1CCOc2cc(S(=O)(=O)NCC3CCC(C(=O)Nc4cccc(C)c4)CC3)ccc21	34145648	HQFCKBKVOWOQIQ-UHFFFAOYSA-N	485.606	3.464	0	1	JGAF	
C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	40164267	NHPWQASMMFUHIZ-WIDKGQEQSA-N	452.676	3.496	0	1	JGAF	endogenous,in-man
CCCCCC[C@H](O)/C=C/C(=O)O[C@H]1[C@H](C)O[C@]2(C)[C@@H](OC(C)=O)[C@@H](C)C(=O)O[C@H]2[C@@H]1C	40428719	ZLZXAWHFKFHHNF-XLWGWGPTSA-N	454.560	3.092	0	1	JGAF	
O=C(O)C[C@@H]1CCN(C(=O)C2CCCC2)C[C@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1	50806780	XQUJYALYXJUIHB-LEWJYISDSA-N	482.625	3.486	0	1	JGAF	biogenic
CO[C@H]1CN(c2nc(-c3ncc[nH]3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl	59129428	WKUCIXRHFLRSRK-ZJUUUORDSA-N	499.380	3.198	0	1	JGAF	
COc1cc2nc(N3CCN(C(=O)c4ccncc4)CC3)nc(NCc3ccco3)c2cc1OC	82118402	MDYRODWJSOSDCG-UHFFFAOYSA-N	474.521	3.210	0	1	JGAF	
CC(=O)N1CCC2(CC1)C[C@H](NCCc1ccccc1F)c1cc(C(=O)N3CCOCC3)ccc1O2	82189778	VPEHOHDMWOJBQQ-VWLOTQADSA-N	495.595	3.335	0	1	JGAF	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCCCC4)c(C(N)=O)c3)CC2)c(C)c1	95595602	VPXLUSQZCVFMMC-UHFFFAOYSA-N	498.649	3.432	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1	95708512	DZVQDVUAADHBAW-LLJLJFOGSA-N	492.551	3.275	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21	95891640	MOYHZEGGBPCTNO-HEFCMCLBSA-N	457.458	3.325	0	1	JGAF	
COc1ccc(Br)cc1[C@H]1C2=C(O)c3ccccc3C2=Nc2c1c(=O)[nH]c(=O)n2C	104041550	NOYYASCGESVDJP-HNNXBMFYSA-N	466.291	3.394	0	1	JGAF	
COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3(C(=O)NC(C)C)CC3)nc12	113276785	BSWGHDDDYLHRNH-UHFFFAOYSA-N	462.337	3.421	0	1	JGAF	
CO[C@H]1C[C@@H](C)[C@@H]2C[C@@H]3OC(=O)C=C4[C@](C)([C@H]5OC(=O)C=C5C)C[C@H](OC)[C@H]([C@@]2(C)C1=O)[C@]43C	238739476	RWPIDXGOUJMDBB-GCFXZWCPSA-N	472.578	3.408	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@H]2O)N(C(=O)/C=C/c2ccccc2OCC)C1	299879900	LKOUGOAGYVWZAA-QEUHMFIISA-N	458.599	3.304	0	1	JGAF	
COc1ccc2c(c1OC)[C@@]1(CN(C(=O)OC(C)(C)C)CCC1(OC)OC)N(C)[C@@H](C)C2	962641630	SXIBHIBVYCAQOI-QMHKHESXSA-N	450.576	3.405	0	1	JGAF	
O=C(N[C@@H]1C[C@@]2(N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c2cc3c(cc21)OCO3)C(F)(F)F	962761150	GPLWSWQLIVAHHB-MDOVXXIYSA-N	486.368	3.428	0	1	JGAF	
COc1ccc(Cn2cc(CNC(=O)c3csc4nc(-c5ccc(F)cc5)cn34)nn2)cc1O	1772630552	DKASVRZAZWMPJB-UHFFFAOYSA-N	478.509	3.486	0	1	JGAF	
COc1cc(C(=O)N2CC(=O)Nc3cc(C(=O)NC4CCCCC4)ccc32)cc(OC)c1OC	1857772617	PJPSGVYICZTDLZ-UHFFFAOYSA-N	467.522	3.374	0	1	JGAF	
COc1ccc2c3c1O[C@@H]1[C@H]3[C@@](O)(CC[C@H]1N(C)C(=O)/C=C/c1ccoc1)[C@H](NCC1CC1)C2	1911575565	GPFYTZGRAPKEKT-RYFFTOFSSA-N	464.562	3.122	0	1	JGAF	
CCCC[C@H](O)[C@H](O)C=CC=C(CCCC[C@@H]1N[C@H](C)CCC[C@@H]1CC(=O)O)C[C@H](O)CO	2356352477	UXJFWCPQNHCSNL-HLQUPRNASA-N	469.663	3.306	0	1	JGAF	
COC(=O)C=CCC=CC[C@H]1[C@H](C=C[C@H](O)COc2cccc(C(F)(F)F)c2)[C@@H](O)C[C@H]1O	2356430249	REFZGTXXBBUTMJ-YOESJJQFSA-N	470.484	3.425	0	1	JGAF	
N=C(N)c1ccc2[nH]c(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4cccc(CO)c4)c3O)nc2c1	14956818	VJFXQCZDVMQZRU-QGZVFWFLSA-N	474.473	3.022	0	1	JGAF	
CCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1	26836635	FFQQLHXSDCVRAG-DEOSSOPVSA-N	497.621	3.280	0	1	JGAF	
CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)([C@H]2CCCCN2C)CC1	40872577	WMAGNGMQCPAEGF-HXUWFJFHSA-N	456.052	3.376	0	1	JGAF	
COc1ccc(CC(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1	43021004	AQLXCWUWNRWFSB-QHCPKHFHSA-N	450.535	3.154	0	1	JGAF	
Cc1cc([C@@H](OC[C@@H](O)CNc2ncn[nH]2)c2ccncc2)c2cc(Br)ccc2n1	49066759	RQBMICVMMGNTES-JXFKEZNVSA-N	469.343	3.398	0	1	JGAF	
O=C(NCc1ccccc1)Nc1cccc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1	66111687	FNPVKSFPBMSPGW-XMMPIXPASA-N	472.545	3.421	0	1	JGAF	
COc1ccc2c3c1O[C@@H]1C(OC)(OC)C=C[C@@]4(Br)[C@@H](C2)N(CC2CC2)CC[C@]314	73258045	YZTKIGBYJCSXII-KDXIVRHGSA-N	462.384	3.427	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)Cc2ccccc2OC)C1	82199418	PIWXYUUXLUFLOE-FGZHOGPDSA-N	484.593	3.358	0	1	JGAF	
COCCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)[C@H](c1ccccc1)CN2	82209648	FTOOEGGJQPPLOS-SFHVURJKSA-N	476.455	3.182	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCCC1)CC31CN(C(=O)c2ccncc2)C1	95666249	VHBFVLGAKYPAII-JOCHJYFZSA-N	474.561	3.031	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95703449	CZTPXHMWXQRNRF-FLOSDOJLSA-N	451.567	3.341	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(OC)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95716126	SCWUVFNDIDQAIG-PMAPCBKXSA-N	484.597	3.029	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(Cc5cncnc5)C[C@@H]34)cc2)cc1	95874307	MULZIUIXBZGUPL-KCHLEUMXSA-N	485.632	3.270	0	1	JGAF	
O=C(c1ccc(Nc2ncc3c4ccnc(F)c4n(C4CCCC4)c3n2)nc1)N1CCNCC1	117687512	HZKSFMLZMFUHMI-UHFFFAOYSA-N	460.517	3.418	0	1	JGAF	
O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CC[C@@H](F)CC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1	148966973	IWGCYNRVBGLVJI-WPGHFRTFSA-N	479.917	3.383	0	1	JGAF	
C[C@@H](CO)Nc1ncc2ccc(C(=O)N[C@@H](c3ccc(Cl)c(F)c3)c3cnn(C)c3)cc2n1	150246685	KJYWWRQXFYFUCA-ZSEKCTLFSA-N	468.920	3.468	0	1	JGAF	
Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCCNCC5)cc4c3)n2)c1	205650146	GDIZPNQTGRLWIS-UHFFFAOYSA-N	450.934	3.191	0	1	JGAF	
COc1ccccc1NC(=O)c1c(NCCN)cccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	205719962	BCLSNKLVNFEKTM-UHFFFAOYSA-N	470.507	3.059	0	1	JGAF	
C/N=C(\NC#N)N1CCO[C@@H](COc2cc3ncnc(Nc4ccc(Cl)c(C)c4)c3cc2OC)C1	218451792	ZVTLPVGUCZTBMB-QGZVFWFLSA-N	495.971	3.480	0	1	JGAF	
CC(C)(C)c1nc(COc2ccc3c(c2)CCn2c-3cc(OC[C@H]3CCCO3)nc2=O)no1	220168911	CQVWOBGLUSZEFY-QGZVFWFLSA-N	452.511	3.284	0	1	JGAF	
Cn1ncc(NC(=O)c2csc(-c3cccc4cnn(C)c34)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1	221405212	RTKFASLOSJYASU-RKVPGOIHSA-N	469.546	3.200	0	1	JGAF	
O=C(NC1CC1)c1ccc(-c2cnn3c(NCCN4CCOCC4)nc(Oc4ccccc4)nc23)cc1	221944129	SUPPRUPSPZTWMR-UHFFFAOYSA-N	499.575	3.220	0	1	JGAF	
Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(C(F)(F)F)c3)[C@H](c3cccnc3)C2)c1	225923252	CEXHRJBERMDZKE-ZWKOTPCHSA-N	451.474	3.103	0	1	JGAF	
C[C@@H](CCC[C@@H](CO)C(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C	255222921	KMJVFJXNVQPDCP-DZOQAYPUSA-N	466.659	3.447	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(NCC4(O)CCC4)c3Cl)C2)cc1	261132220	LKNRNGUCPQZDMJ-HNAYVOBHSA-N	459.978	3.312	0	1	JGAF	
O=C(NC[C@H]1CCCO1)[C@@H]1C[C@@H](O)CN1c1nc(-c2cc(F)c(Cl)cc2Cl)cs1	299884377	SXQQYJPUHCRQNE-AGKHESDQSA-N	460.358	3.491	0	1	JGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H](O)C5CCOCC5)[nH]c4c3)cc2)CC1	586918433	YYCRAZLOLYASJF-DEOSSOPVSA-N	463.582	3.023	0	1	JGAF	
Cc1nn(CCC(=O)N2CCOCC2)c(C)c1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587753977	CHCADTRMEUPHFY-LFVRLGFBSA-N	493.421	3.448	0	1	JGAF	
COc1cnc2ccc(=O)n(CCN3CCN(C(=O)Nc4ccc(Br)cc4)CC3)c2c1	653793153	DIRYYEVNHVOPET-UHFFFAOYSA-N	486.370	3.017	0	1	JGAF	
COc1ccc2c(c1OC)[C@@]1(CS(=O)(=O)Oc3ccc(Br)cc31)N(C)[C@@H](C)C2	962628706	MOGGQWBIFMNRRS-YUNKPMOVSA-N	468.369	3.309	0	1	JGAF	
CN(C)C(=O)c1ccc2c(c1)[C@@]1(C=C(C(=O)O)N(C)C=C1OCc1cccc(Cl)c1)NCC2	962933361	UPGSFQXZPPXSFQ-RUZDIDTESA-N	467.953	3.355	0	1	JGAF	
CC(C)(C)c1csc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)N2CCOCC2)c2ccccc2)n1	1772623780	XCGKKDAOTXTUFA-AZUAARDMSA-N	499.637	3.153	0	1	JGAF	
CC=C(CCO)C(=O)OC(C)(C)[C@@]1(Cc2ccc(=N)[nH]c2)Cc2cc3ccc(=O)oc3cc2O1	2356293625	OQOLCFBFOBNAON-AREMUKBSSA-N	464.518	3.167	0	1	JGAF	
COc1c2c(cc3c1[C@@H]1C(=O)OC[C@@H]1[C@@H](C(=O)N1CCCCC1)[C@H]3c1ccc3c(c1)OCO3)OCO2	2356339533	OQPZTKPWKQLCLZ-VAOHTUKJSA-N	493.512	3.183	0	1	JGAF	
Cc1noc(C)c1COc1ccc(C(=O)N[C@H]2CN(Cc3ccccn3)CCC[C@H]2O)cc1	2356821486	GBHZFOFJBSPQEM-BJKOFHAPSA-N	450.539	3.021	0	1	JGAF	
CC=C(CCO)C(=O)O[C@]1(C)CCC[C@@H](C2=C[C](N)NC=C2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356830625	PMXASRJRJUTADL-TXQOIQMMSA-N	491.564	3.389	0	1	JGAF	
CNC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21	2492319	AZDVXTNIJWOLPU-NRFANRHFSA-N	459.587	3.363	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(Cc4nc(-c5ccc(Cl)cc5)no4)c3)nc2n(CCC)c1=O	3838251	HLTWCJCIPYYETO-UHFFFAOYSA-N	494.943	3.322	0	1	JGAF	
CCOc1cc2[nH]c(=O)n(CCCCC(=O)N3CCN(c4ccccc4)CC3)c(=O)c2cc1OCC	8608381	RIZJDKYDEOXDIU-UHFFFAOYSA-N	494.592	3.006	0	1	JGAF	
CCOc1cc2[nH]c(=O)n(CCCN3CCN(c4cccc(Cl)c4)CC3)c(=O)c2cc1OCC	9529821	BWFCRSKSHRFVSP-UHFFFAOYSA-N	487.000	3.353	0	1	JGAF	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H](C(=O)c2ccc(Cl)cc2)N2CCC[C@H]32)cc1	13144281	VLGJOAPBJSCFFS-PLACYPQZSA-N	452.894	3.100	0	1	JGAF	
COc1ccccc1N1CCN(CCCCn2nc(-n3cnc4ccccc43)ccc2=O)CC1	13437631	ZAINZDRZRMCDJR-UHFFFAOYSA-N	458.566	3.193	0	1	JGAF	
C[C@@]1(C(=O)N[C@@H](Cc2cccs2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	27725301	YTYJFLBPXSXTSC-LPHOPBHVSA-N	491.418	3.410	0	1	JGAF	
C=CC(=O)O[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]2C(=O)OC[C@H]12)OCO3	28264226	QIYVADSQYOZVJU-RFUDCGQUSA-N	468.458	3.146	0	1	JGAF	
O=C(O)COc1cccc(Cn2[nH]c(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2=O)c1	28766543	UNKKHWFRHNYMRO-UHFFFAOYSA-N	450.369	3.026	0	1	JGAF	
O=C(NC[C@@H](O)c1cccnc1)c1ccc(N2CCC3(CCc4c(Cl)cccc4O3)CC2)nn1	45348547	LNGYRMQFDYVKMZ-OAQYLSRUSA-N	479.968	3.353	0	1	JGAF	
CN1CCC[C@H](NC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1	58640594	ODSKKJCPOZPDDF-URXFXBBRSA-N	454.018	3.344	0	1	JGAF	
COc1cc(-c2nc(N3CCCC3)ncc2C(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC	82143902	KTHYSZBQZIJZRJ-UHFFFAOYSA-N	492.532	3.428	0	1	JGAF	
O=C(Nc1c2n(c(=O)n(CC3CCCCC3)c1=O)C[C@H](Cc1ccccc1)N2)c1ccncc1	82205459	KCMBHSLAJFNANH-NRFANRHFSA-N	459.550	3.274	0	1	JGAF	
COc1ccc(-n2c(CCN3C(=O)c4cccc(OC)c4C3=O)nc3ccccc3c2=O)cc1	95579867	LFIXIGBAEJUZHT-UHFFFAOYSA-N	455.470	3.242	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2ncc(/C=C/c3ccccc3)cc2C1=O	95701615	NXJCFKLRIFPIIG-DBPSYURESA-N	463.578	3.341	0	1	JGAF	
CN(C)CC(=O)N[C@@H]1C[C@@H]2O[C@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(C2=CCCCC2)cc1	95793622	AKKDINSUGWCESY-ZLILOBPGSA-N	456.627	3.320	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1F	95901259	PQGDHXQAWUKBGY-WHQVRJBJSA-N	468.525	3.265	0	1	JGAF	
COc1ccc(NC(=O)N[C@H]2CC[C@H](CCn3cc(-c4ccc(F)cc4)nn3)O[C@H]2CO)cc1	95907553	VXZHVQNSNQLLRT-GIWBLDEGSA-N	469.517	3.213	0	1	JGAF	
Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(C(N)=O)ccc4n2)CC1)O3	96307645	XLBQSSZFTNCULY-FQEVSTJZSA-N	469.545	3.152	0	1	JGAF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN([C@H]2CC[C@H](c3ccccc3)CC2)C[C@@H]1O	101378261	APTHHLNWTSJLJO-AWDZXFJFSA-N	489.538	3.323	0	1	JGAF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccncc3O)CC2)C1	101441518	OWGBFYYPIAIMDH-GLRZTSSQSA-N	476.499	3.063	0	1	JGAF	
Cc1cc(-c2cnn(C)c2)cc(-c2cnc(N)c(C(=O)N[C@H]3[C@H]4CC5C[C@@H]3C[C@@](O)(C5)C4)n2)c1	101503501	YILGBSLNSQNFHH-CCLXTHROSA-N	458.566	3.104	0	1	JGAF	
Cc1ccc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1	114091512	MLJWUGIPUBJDDY-UHFFFAOYSA-N	464.465	3.498	0	1	JGAF	
C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccc(Cl)cn3)n[nH]c2C1(C)C	114184033	GLJBXJDFWQLHQC-ZFWWWQNUSA-N	457.966	3.050	0	1	JGAF	
CN1CCN(c2ccc3nc(N)n(C[C@H](O)c4ccc(C(F)(F)F)cc4Cl)c3n2)CC1	169351116	ZQMUEFCLRDQIPA-INIZCTEOSA-N	454.884	3.171	0	1	JGAF	
O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC2(C(F)(F)F)CCC2)cc1F	216245038	NYOHOTVJKRULPD-UHFFFAOYSA-N	450.454	3.495	0	1	JGAF	
CCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)cc3)cn2CCN2CCC23COC3)CC1	219779307	JEGSHKAZFYNMBP-UHFFFAOYSA-N	491.615	3.483	0	1	JGAF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@H]3[C@@H](C)CN4C[C@@H]1CCC1=C5[C@@H](CC1)[C@@H](C(=O)O)C[C@]52[C@@H]34	238730782	ZBDUJRQYZDELNS-HYEVTFPNSA-N	457.567	3.029	0	1	JGAF	
COC1CCN(C(=O)C[C@H]2CC[C@H](c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)CC1	261163253	RGCDPRBKAGDUSI-WGSAOQKQSA-N	493.608	3.399	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2CNC[C@H](C(=O)NC(c3ccccc3)c3ccccc3)C2)cc1	299835407	VKUDTVHFNVOHTR-PKTZIBPZSA-N	463.603	3.157	0	1	JGAF	
CCOC(=O)CCOCCCOCCc1nc2c(Br)cnc(Br)c2[nH]1	587566861	ZDRCYEMUZHQHFA-UHFFFAOYSA-N	479.169	3.402	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1	587840650	MEWIQMMJTZFKNW-LHSJRXKWSA-N	483.403	3.407	0	1	JGAF	
CCOc1cc([C@@H]2NCCc3c2c(C(C)C)nn3C)c(Br)cc1OCC(=O)OC	962920066	QQOZCXSJKSRMBV-NRFANRHFSA-N	466.376	3.492	0	1	JGAF	
COc1cc2c(cc1OC[C@H](O)CN1CCN(c3ccccc3Cl)CC1)C(=O)[C@@H](C)OC2	1857564020	DTNSJNMCTZZNOP-SJLPKXTDSA-N	460.958	3.012	0	1	JGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)[C@H](O)C(=O)NCc1ccccc1	1857598968	SEANKAPFNGEGOE-HJOGWXRNSA-N	483.609	3.146	0	1	JGAF	
C[C@H](CO)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)C[C@H](O)[C@H](O)C[C@@H]1C[C@H]3O	2356509208	HULTZIXIJZAWNK-DQVHJUOKSA-N	452.676	3.353	0	1	JGAF	
C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)[C@@H](O)C[C@@]12O	2356690522	AKBDSCBYBRPAMM-LDWDTMCPSA-N	482.595	3.040	0	1	JGAF	
C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(=Nc3ccccc3)[nH]c1[C@H]2CC(=O)NC1CC1	2356765896	XKNUSJLNUJYBFC-LUNOPBOFSA-N	455.624	3.393	0	1	JGAF	
C[C@H]1CCCC[C@@H]1NC(=O)CN1C(=O)CSc2cc(S(=O)(=O)N3CCCCCC3)ccc21	8680513	XXZHHMOYJMVPKW-HKUYNNGSSA-N	479.668	3.385	0	3	JGAF	
Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(=O)n(C)c32)cc1	9526274	FEVNUIHWPBAUMF-UHFFFAOYSA-N	484.604	3.326	0	3	JGAF	
Cc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1	20143379	QDBAKWVEGBGKTA-UHFFFAOYSA-N	478.549	3.322	0	3	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@@H](C)CN(C)C	4151885	SMDOZVYXIWTIAP-JFJYTDJESA-N	485.581	3.269	0	1	JGAF	
CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N[C@H]4CCC[C@H](C)[C@H]4C)CC3)cc2C[C@@H]1C	9397079	HGVGEQWWCDXFSL-OVCNXMPXSA-N	475.655	3.326	0	1	JGAF	
CC(C)Nc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1	13758737	HOSHMCLHIBIVPN-UHFFFAOYSA-N	484.626	3.496	0	1	JGAF	
CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)C[C@@H](CC(=O)O)C(=O)N(CCc1cccs1)C2	26497758	HYYAOBWADPQLAZ-QHCPKHFHSA-N	497.661	3.428	0	1	JGAF	
CC[C@@H](NC(=O)N1CC(=O)NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)cc1	28895114	FRLHVSYQUWWEIJ-PKOBYXMFSA-N	487.940	3.025	0	1	JGAF	
Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(C(F)(F)F)c(F)c4)cs3)coc2n(C)c1=O	68247412	GUXDRJQXNCINLK-UHFFFAOYSA-N	482.415	3.293	0	1	JGAF	
CC(C)(C)COC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1	71318269	QZMJKQWYWOFUDT-UHFFFAOYSA-N	487.582	3.245	0	1	JGAF	
COC(=O)N1CC[C@H](NCc2cc(-n3nnnc3C(F)(F)F)ccc2OC)[C@H](c2ccccc2)C1	73168039	SRPGJTDSNNPYQF-OALUTQOASA-N	490.486	3.404	0	1	JGAF	
Cc1ncsc1CCn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	82205380	TTWONUIBILNGKZ-FQEVSTJZSA-N	487.585	3.307	0	1	JGAF	
C[C@H](O)c1cc2cnc(Nc3cc(C(=O)N4CCN(C)CC4)n(C)c3)nc2n1C1CCCC1	84670592	JZAIDLUIAGRFMY-INIZCTEOSA-N	451.575	3.069	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CC1CC1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95688816	VIFILZSBWJHORO-JKSBSHDWSA-N	459.587	3.168	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)C1CC1	95701613	NXJCFKLRIFPIIG-HIXWXLMESA-N	463.578	3.341	0	1	JGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CC1CC1)O2	95713911	XCZLIFOMEKVHBR-HOOSLVGPSA-N	481.593	3.236	0	1	JGAF	
CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(C)cc1	95899233	VKCFDPYGFDYBIC-AXHZCLLHSA-N	484.609	3.428	0	1	JGAF	
CCC[C@@](C)(O)[C@H]1C[C@]23C=C[C@]1(OC)[C@H]1Oc4c(OC(C)=O)ccc5c4[C@@]12CCN(C)[C@@H]3C5	100030733	LFYBMMHFJIAKFE-BDRGITQSSA-N	453.579	3.383	0	1	JGAF	in-man
C[C@H]([C@H](O)CC[C@@H](C)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	118925008	DNMOMLRFWQIHJP-KRHYOPANSA-N	452.676	3.353	0	1	JGAF	
CC(C)[C@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149157836	VDQZYRCKECVTGJ-REDKUUPNSA-N	479.547	3.437	0	1	JGAF	
CCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@@H](O)CO	169630295	WECFZWMCSXUKNW-SLVIYJBESA-N	468.524	3.245	0	1	JGAF	
COc1cc(C(=O)N2CC[C@H]2c2nc(-c3cccc(F)c3OC)no2)c(-n2nccn2)cc1F	218019123	QUGFWCRVJYFFFS-INIZCTEOSA-N	468.420	3.200	0	1	JGAF	
Cn1ncc(NC(=O)c2csc(-c3n[nH]c4ccccc34)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1	221381787	NCBXLBGOZLWVNQ-XNJGSVPQSA-N	455.519	3.189	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](C)O)N(C(=O)c2ccccc2OCc2ccccc2)C1	299887005	YDYGJDKSFPGFPB-XKCSPQBFSA-N	454.567	3.162	0	1	JGAF	
Cn1nc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)c(I)c1C(=O)O	587180141	CZINUCZYISWETL-UHFFFAOYSA-N	472.242	3.497	0	1	JGAF	
COc1cc(Cl)ccc1OCCN[C@@H](C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1	653833250	RBCJURPZFKORMG-INIZCTEOSA-N	459.974	3.384	0	1	JGAF	
CC1(C(=O)O)CC(=O)C([C@@]2(C)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)C(=O)C1	962960687	UEXBTTRZENHTAM-MNLRITNHSA-N	453.457	3.211	0	1	JGAF	
CCOC(=O)[C@]1(CC(=O)c2c(C)nn(CC)c2C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962991495	JPFRGPYSRNETEP-IVZQSRNASA-N	483.899	3.082	0	1	JGAF	
Cc1ccc(C(=O)Nc2cn3ncnc3c(CN3CCN(C(=O)CC(C)C)[C@@H](C)C3)c2C)cn1	1857600525	JRVIUJPSGUFKLF-SFHVURJKSA-N	463.586	3.072	0	1	JGAF	
C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C=C[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C	2356815299	CPTGMLIRCHKJMU-JWPJTTDFSA-N	495.682	3.382	0	1	JGAF	
CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21	764908	ZYSKVRHMDUQAOX-JTHBVZDNSA-N	493.608	3.069	0	1	JGAF	
N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)N[C@@H](CC(=O)O)CN(CCc2ccccc2)C3=O)cc1	13782914	JZEZXZVXTBGWBD-NRFANRHFSA-N	485.544	3.177	0	1	JGAF	
Cc1cc(CN2CCN(C)CC2)ccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)c[nH]c1=O	22935311	OQVUDTDBIBTLRU-UHFFFAOYSA-N	460.534	3.079	0	1	JGAF	
CC[C@H](C(=O)N1CCC(CC(=O)O)CC1)[C@@H](NC(=O)c1ccc(C(=N)N)cc1)c1ccccc1	26183400	RFADRVOJKREBDT-GMAHTHKFSA-N	464.566	3.181	0	1	JGAF	
Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCc2ccccc2)oc2ccccc2c1=O	28525172	TULLSKYHOBEHBK-QHCPKHFHSA-N	482.536	3.371	0	1	JGAF	
COc1cc2nccc(Oc3ccc(NC(=O)NC(=O)CN4CCCC4)nc3)c2cc1OC	35934761	KEGXOZFSDUZGCJ-UHFFFAOYSA-N	451.483	3.183	0	1	JGAF	
CC[C@H]1O[C@H]2Oc3c(C)c(O)c(C)c4c3[C@H](C[C@H](c3ccc(OC)cc3)O4)O[C@@H]2[C@@H](O)[C@H]1O	59727691	QCXFDMQUKXARQH-HQHDCUNNSA-N	458.507	3.217	0	1	JGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4ccncc4)C3)nc(NCCCOC(C)C)c2cc1OC	82119272	RJLBWUBMVWSUCZ-LJQANCHMSA-N	494.596	3.278	0	1	JGAF	
COCCCNC(=O)c1cnc(NCc2ccc(C)o2)nc1-c1cc(OC)c(OC)c(OC)c1	82143172	PJQRKMSEGDKIMO-UHFFFAOYSA-N	470.526	3.449	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CCN(CC2CCCC2)CC1	95666522	MRKDDVBEGDYHGA-QFIPXVFZSA-N	475.655	3.019	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)Cc1ccccn1	95709252	ASOFPUVKROHGDX-ZYLNGJIFSA-N	460.578	3.496	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccncc1)CC31CN(CC2CCOCC2)C1	95868778	QYBIKLKKBUWXNJ-XMMPIXPASA-N	462.594	3.101	0	1	JGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)NCC1CC1	95886522	LOOZGNFGCOROAR-NMLBUPMWSA-N	486.396	3.051	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccc(F)c1	95900831	OGUMJARTEHRGNP-GUAAGHCTSA-N	491.519	3.174	0	1	JGAF	
COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]5CN6C[C@@H](C)[C@@H](C[C@@H](OC(C)=O)[C@@]52COC(C)=O)[C@@H]63)CC[C@@H]41	102991673	OWUYOAUTJIUDTH-MCJYVKOFSA-N	471.594	3.117	0	1	JGAF	
O=C(c1cc(F)ccc1-c1ncccn1)N1C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C1	116824032	SGEWRYASUNHRFF-OKILXGFUSA-N	458.419	3.300	0	1	JGAF	
CCCc1c(OC[C@H](O)COc2cccc(O)c2C(C)=O)ccc2c(=O)cc(C(=O)O)oc12	169316405	LJKHMXSUUFXMOW-AWEZNQCLSA-N	456.447	3.171	0	1	JGAF	
NC[C@@H](c1ccc(C(F)(F)F)nc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1	206939648	AINBPFACADOEBE-KRWDZBQOSA-N	461.467	3.101	0	1	JGAF	
Cc1cn(-c2ccc3n(c2=O)CCN([C@@H]2CC[C@H]2Oc2ccccc2C(F)(F)F)C3=O)cn1	221516845	XFUCEQUGDGIWEL-OXQOHEQNSA-N	458.440	3.427	0	1	JGAF	
COc1ccc(C(=O)N2CCN(C(=O)c3csc(Cc4n[nH]c(=O)c5ccccc45)c3)CC2)cc1	299826527	HSAGICXWECIDJR-UHFFFAOYSA-N	488.569	3.182	0	1	JGAF	
O=C(c1cc(F)ccc1-n1nccn1)N1[C@H]2CC[C@H]1[C@@H](CNc1nccc(C(F)(F)F)n1)C2	473170747	NHZOCEPQGDGPNM-INWMFGNUSA-N	461.423	3.320	0	1	JGAF	
Nc1nc(O)c2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c2n1	587237860	OYHKAVWTVGXQNW-UHFFFAOYSA-N	472.505	3.185	0	1	JGAF	
CCn1c(SCC2=C[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)C(=O)CO2)nc2ccccc2c1=O	587407869	CNLLYJCDXUKKCV-RUZDIDTESA-N	477.542	3.287	0	1	JGAF	
COC(=O)[C@]1(CC(=O)c2c(C)nn(C)c2C)N[C@H](C)Cc2ccc(F)c(Br)c21	587753572	BFMVVMYVMGXULB-CFMSYZGJSA-N	452.324	3.114	0	1	JGAF	
COC(=O)C1=NN(c2ccc(OC)cc2)C(=O)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587768627	LIEYKQKEXDRVFC-VERVWZFWSA-N	490.329	3.292	0	1	JGAF	
COc1cccc2c3c(cnc12)CCN[C@]3(CC(C)=O)c1ccc(OC(C)=O)c(OC(C)=O)c1	963055667	KPEFJFGJTRZQQP-AREMUKBSSA-N	462.502	3.462	0	1	JGAF	
CC(=O)O[C@@H](C[C@H](O)C(C)(C)O)/C(C)=C/COc1ccc(CCNC(=O)c2ccccc2)cc1	1772614520	JUYRJOFZJVQKKJ-IXYMZTLPSA-N	469.578	3.438	0	1	JGAF	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)O)c1C)C(=O)N2	1857644624	LUMIOKNHOOWXBE-DUBROFONSA-N	487.512	3.337	0	1	JGAF	
C[C@@H](C=C[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)CO	2356499763	KCGCBQKWOISAIN-KNCMLPLZSA-N	464.687	3.375	0	1	JGAF	
COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCCN2CCCC2=O)[C@@H]1c1c[nH]c2ccccc12	3960198	HNMFCMXPOYNDNZ-FTJBHMTQSA-N	488.588	3.224	0	3	JGAF	
COC(=O)C[C@H]1C(C)(C)[C@]2(O)O[C@]34C[C@@H]2C(=O)[C@]1(C)[C@@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1	100074865	URGZBBCARSDFSL-VBQOVKRVSA-N	484.545	3.492	0	3	JGAF	in-vitro
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4CCCN4[C@@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)cc1	13144279	VLGJOAPBJSCFFS-UWHLTILDSA-N	452.894	3.100	0	1	JGAF	
CCOC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H]1CCCCN1C(=O)C(=O)C1CCCCC1	26948409	KQCQCFURFAYKHX-FCHUYYIVSA-N	456.583	3.198	0	1	JGAF	
CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C)cc1c2C[n+]1ccccc1C	29127066	WKYOSDNEHNBCKF-LJAQVGFWSA-N	482.560	3.422	0	1	JGAF	
COc1ccc([C@@H]2CC(=O)[C@H](C)[C@H](c3ccc(OC)cc3)N2C(=O)CN2CCOCC2)cc1	40776355	YYZZJLCNMMKIOC-QFMFQJCFSA-N	452.551	3.256	0	1	JGAF	
COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc(OC)c(NC=O)c4)CC3)c2c1	45194395	QNONVVZXIJZHBK-VWLOTQADSA-N	464.566	3.108	0	1	JGAF	
COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5c(cc4F)SCC(=O)N5)CC3)c2n1	53046067	YWRKWLVHPFBAJS-NRFANRHFSA-N	497.596	3.109	0	1	JGAF	
CC(C)CNC(=O)[C@H](C)NC(=O)[C@@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1	66112177	IIRKZUQWGYJVEG-FNZWTVRRSA-N	451.567	3.287	0	1	JGAF	
COC(=O)C1=C(C(=O)OC)[C@H]2N(Cc3ccccc3)c3ccccc3[C@]23CCC(=O)N(CC2CC2)C3=N1	66129425	YVPBHKDBDXZUBJ-VAVYLYDRSA-N	499.567	3.358	0	1	JGAF	
NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1	82085050	LXAYADOMNJARHZ-MRXNPFEDSA-N	456.524	3.084	0	1	JGAF	
CCOC(=O)[C@@H]1CCCN(Cc2cn([C@@H]3CCCC[C@@H]3OC(=O)COc3ccccc3)nn2)C1	82158776	ACASHFYRPDRJGM-PTUXOGIPSA-N	470.570	3.159	0	1	JGAF	
CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21	82172665	GDQPKFFBOMVNJS-IRLDBZIGSA-N	472.630	3.325	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1	82197115	HTBCSBHPSLNULM-VFYNHPMXSA-N	450.579	3.421	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1	82207941	IXVQGSGZDIRCCJ-BJKOFHAPSA-N	483.584	3.043	0	1	JGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C	82236791	ZOQRALXIWGCVAT-FGZHOGPDSA-N	493.048	3.012	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)c2ccncc2)C[C@H]1C	95691037	YAZRVZYRDGQLIX-NXMSCROESA-N	494.592	3.077	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@@H]1CN(C)C(=O)C1CC1	95711797	AZLWLQUETWBTJM-HKARXFIJSA-N	490.597	3.130	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1cccc(C(=O)O)c1)O2	95735657	FNIHZEFWPVWWQI-YMBATADGSA-N	467.566	3.165	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95794058	RZEAXGTWPWCQSI-UMEGOILYSA-N	483.609	3.278	0	1	JGAF	
CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(F)cc1	95898906	HABLAPXLJDLSLY-QQMNAOGKSA-N	488.572	3.259	0	1	JGAF	
COC(=O)[C@@H](NC(=O)CC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1	96282499	IMUMVJVHAYKBJN-KNQAVFIVSA-N	454.523	3.112	0	1	JGAF	
CN(CCOc1ccc([C@H]2N(Cc3ccccc3)C(=O)CS2(=O)=O)cc1)c1ccccn1	96906735	RLLGPACPHJJJSU-DEOSSOPVSA-N	451.548	3.053	0	1	JGAF	
N[C@]1(c2ccccc2)CC[C@H](N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1	101441467	CUVUMQNQHNMFND-SAIGFBBZSA-N	474.527	3.032	0	1	JGAF	
O=C1CC[C@@H](N2Cc3cc(CNC(=O)Nc4cc(Cl)cc(Cl)c4)ccc3C2=O)C(=O)N1	116110160	XVWPXDUKGHQJPV-QGZVFWFLSA-N	461.305	3.076	0	1	JGAF	
CCOC(=O)CN1CCC[C@H](NC(=O)c2ccc(OCc3c(-c4ccccc4)noc3C)nc2)C1	143527853	GBFDRMHEJAPDDP-NRFANRHFSA-N	478.549	3.381	0	1	JGAF	
NC(=O)Cc1cncnc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F	147660778	NXCVAURZIJVRSH-UHFFFAOYSA-N	485.514	3.309	0	1	JGAF	
Cn1nc(-c2nc3cc(Br)c(F)cc3[nH]2)c(I)c1C(=O)O	587179626	COTUZFWYEWGGKN-UHFFFAOYSA-N	465.020	3.168	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2ccc(N3CCOCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587518404	HSVTTZBLQLJGHJ-HHHXNRCGSA-N	463.530	3.395	0	1	JGAF	
CCOC(=O)C[C@]1(C[C@H](O)c2ccccc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962970016	QOUGELSUQFOXTP-JLHGSKIFSA-N	453.869	3.489	0	1	JGAF	
CCOc1cc([C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc(Cl)c1O[C@@H](C)C(=O)OC	963513287	ZZSHIEJYOXXECV-APXLUKDGSA-N	463.914	3.381	0	1	JGAF	
COc1cc2c(cc1OC)[C@@]1(C=COC(C(=O)O)=C1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963808618	SOMSLBTWQJEEEK-SANMLTNESA-N	474.469	3.160	0	1	JGAF	
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C)CO[C@@H]2Cn2cc(-c3ccc(F)cn3)cn2)c1	1772574456	MPEBTPDHFLWMMX-GAJHUEQPSA-N	461.501	3.108	0	1	JGAF	
C[C@@H](C(=O)NCC(F)(F)F)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1	1772633035	OLKLBBLXUBLCAJ-CZUORRHYSA-N	455.456	3.121	0	1	JGAF	
C[C@H]1CCCN(c2ncc(Cl)c(=Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)[nH]2)C1	1857558118	JJRNMFKHVQJGBN-HNNXBMFYSA-N	458.994	3.346	0	1	JGAF	
CCC=CCC=CCC=CC=CC=C[C@H](SC[C@@H](N)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O	2356564047	RWLDHKGRPLNPBN-VSKRKVRLSA-N	494.654	3.203	0	1	JGAF	
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)c2coc(n2)[C@@H](C)NC(=O)c2csc1n2	2356798572	SRBVEPMXRCSCCU-SQYUCLKFSA-N	488.595	3.400	0	1	JGAF	
COc1ccc(NC(=O)c2cc(S(=O)(=O)NC[C@@H]3COc4ccccc4O3)ccc2F)cc1	3024667	GUHZKGVFQHFQLW-QGZVFWFLSA-N	472.494	3.205	0	3	JGAF	
O=C(NCC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCC1)c1cccnc1)c1cccs1	4093079	MVBWJDOKGRUJBI-QFIPXVFZSA-N	466.563	3.295	0	3	JGAF	
OC[C@@H]1CN(Cc2cccs2)C[C@H](n2cnc3c(NCc4ccc(F)cc4)ncnc32)O1	61895469	ZHORQIDGIBPCAQ-PKOBYXMFSA-N	454.531	3.031	0	3	JGAF	
CC(C)c1cc(C(C)C)c(S(=O)(=O)NCC(=O)N2CCN(c3ncccn3)CC2)c(C(C)C)c1	203474464	DISVONDZUQIUSS-UHFFFAOYSA-N	487.670	3.474	0	3	JGAF	
COc1ccc(CCNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)cc1OC	768494	XCRJFIHJQPNGLB-VXKWHMMOSA-N	478.545	3.456	0	1	JGAF	
CCOC(=O)CN1Cc2cc(OCCCC(=O)N(C)C3CCCCC3)ccc2N=C1NC(C)=O	3775356	DNWXDMSCYHSQIP-UHFFFAOYSA-N	472.586	3.139	0	1	JGAF	
O=C(NCCOCCO)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F	4205727	GFECOISYMCGVKA-IEBWSBKVSA-N	485.737	3.459	0	1	JGAF	
Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3c(N)[nH]nc3c2)n1	13527773	AEYDPNMBTYKTBF-UHFFFAOYSA-N	487.545	3.206	0	1	JGAF	
Nc1nc2nn(-c3cccc(C(=O)NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)nc2c(=O)[nH]1	13559917	OMZUEGWMXVHXNS-UHFFFAOYSA-N	497.359	3.054	0	1	JGAF	
COc1ccc2sc3c(=O)n(CCN4C[C@@H]5CCc6c(OC)cccc6[C@@H]5C4)c(O)nc3c2n1	13807905	FAROOCKBXDFBLT-WMLDXEAASA-N	478.574	3.391	0	1	JGAF	
COCCN1CC(=O)N2[C@@H](c3ccc(OC(C)C)c(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O	15953993	WZOJNNKFPDBRLV-RLWLMLJZSA-N	477.561	3.295	0	1	JGAF	biogenic
CCOc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(OC)cc3)[C@@H]2NC(=S)N1CCOC	20641423	PJKVXSZJEWJYLU-ROKPMTFOSA-N	471.579	3.335	0	1	JGAF	
Cc1cccc2oc(=O)n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c12	26502447	JOAYDGACBFIMIA-UHFFFAOYSA-N	469.563	3.165	0	1	JGAF	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC	29416097	YQURZTPILKYJCN-FZWBFHRNSA-N	475.671	3.177	0	1	JGAF	
O=C([C@H]1CCCN1S(=O)(=O)c1ccccc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1	31910860	OEDZBNOFABSVFY-HSZRJFAPSA-N	485.009	3.390	0	1	JGAF	
Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)NCCN1CCOCC1	40862516	OUKDWNYVCNEMPJ-UHFFFAOYSA-N	482.972	3.097	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN[C@H](C)CO2	95661983	YUATXDIODQVPDV-YGKZAACZSA-N	455.555	3.041	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)c2ccccc2)C[C@H]1C	95688353	GLPQOGXKNQYMAV-NXMSCROESA-N	467.566	3.291	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCC2)Oc2ncc(-c3ccccc3F)cc2C1=O	95701234	KVAMXDDXXUCBEG-DGGJZMOXSA-N	469.557	3.366	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)Oc2ncc(-c3ccccc3)cc2C1=O	95702331	CVLCILHBMUDDKV-OHUGHZGNSA-N	460.578	3.496	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@H]1C	95868240	XOYCUMRBFCIHGV-PMAPCBKXSA-N	488.629	3.349	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CCCCC3)O[C@@H]1CO2	95887985	YLSJJEXLPRQGDE-XKCSPQBFSA-N	486.613	3.295	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccccc4Cl)cc3C(=O)N2C)O1	95889464	OHGZFJGEKQRUJI-CNDZOEFASA-N	485.968	3.499	0	1	JGAF	
CC(C)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(F)cn1	114684031	IOQAVAVYSMVXIJ-INIZCTEOSA-N	471.880	3.209	0	1	JGAF	
C/C(=C\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C)C(=O)O	118925114	IMILIYBIDYZFPA-VJEQXENESA-N	464.643	3.366	0	1	JGAF	
CCNC(=O)c1cc2c(-c3cc(NS(C)(=O)=O)ccc3Oc3ccccc3)cn(C)c(=O)c2[nH]1	146486112	LILKYFFCIMECOJ-UHFFFAOYSA-N	480.546	3.447	0	1	JGAF	
O=C(CCCc1cn[nH]n1)NC1CCN(C(=O)OCCc2cc(Cl)cc(Cl)c2)CC1	217416810	BMKVDHZMZKYYJX-UHFFFAOYSA-N	454.358	3.394	0	1	JGAF	
O=C(Nc1ccn(-c2cnc([C@H](O)c3cccc(C(F)(F)F)c3)[nH]2)c(=O)c1)c1cscn1	219349116	VIHIYVFDUYINIZ-QGZVFWFLSA-N	461.425	3.370	0	1	JGAF	
Cc1cc2c(c(C)c1[C@@H](O)CO)C(=O)[C@]1(C)[C@H]2[C@H]2c3cc(C)c([C@@H](O)CO)c(C)c3C(=O)[C@]21C	238766150	GRJWQUZZGDMRDZ-SMKMONIXSA-N	464.558	3.258	0	1	JGAF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)nc5)C[C@]4(C)[C@@H]3[C@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO	253639283	WLKXGGQINZZHQK-RDVHAOMDSA-N	495.595	3.098	0	1	JGAF	
CO[C@H]1COC(=O)CC=C[C@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)CCC[C@@H]1C	254025866	VZTPJIRCIWXVRL-LGGPRVQUSA-N	481.611	3.146	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc1-c1cnc(O)nc1O	299838647	VSFRKGLZMYMIBU-UHFFFAOYSA-N	457.446	3.463	0	1	JGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5c[nH]ccc5=N)[nH]c4c3)cc2)CC1	587249572	OMQMWILLBUJXNA-UHFFFAOYSA-N	455.566	3.080	0	1	JGAF	
CC1=C[C@]2(N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)/C(=C\NNc2ccc(C)cc2)C(=O)O1	963216866	AQAQWQMUKXBIQY-XVLOYWOESA-N	456.502	3.299	0	1	JGAF	
Cc1cc([C@]2(c3cc(Cl)ccc3Cl)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)ccn1	963224353	RZKKUSDYJLLHSU-SKPFHBQLSA-N	482.371	3.470	0	1	JGAF	
O=C(NCCCCN1C(=O)[C@@H]2C[C@H]3COC[C@]32c2ccc(Cl)cc21)N1Cc2ccncc2C1	1772586941	SISANVSVTAAEDU-CTIGNXTNSA-N	466.969	3.491	0	1	JGAF	
O=C(N[C@H]1CC(F)(F)C[C@@H]1Nc1ncc(C(F)(F)F)cn1)c1ccccc1-n1nccn1	1772608645	PUQHWAAVNWPHCN-KBPBESRZSA-N	453.375	3.084	0	1	JGAF	
CC(=O)N1CCC[C@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)C1	1772623122	QHUSIRBZAPARGD-WMZHIEFXSA-N	477.540	3.054	0	1	JGAF	
Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(S(C)(=O)=O)ccc2n1C/C(F)=C/CN	1857550248	WIUGYCXDLGMJMM-YVLHZVERSA-N	479.599	3.083	0	1	JGAF	
COC(=O)C=CCC=CC[C@H]1[C@H](C=C[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@@H](O)C[C@H]1O	2356430247	REFZGTXXBBUTMJ-KHSAKVFQSA-N	470.484	3.425	0	1	JGAF	
O=C(C[C@@H]1CCNC[C@H]1Cc1cc(CN2CCN(c3ccccc3)CC2)on1)Nc1nccs1	2356824066	GROGTLRYOYOZSI-VQTJNVASSA-N	480.638	3.250	0	1	JGAF	
COc1ccc(-c2nc(C[S@@](=O)CC(=O)NCCc3ccc(OC)c(OC)c3)c(C)o2)cc1	15944502	OIBLULFAQAPZNQ-XIFFEERXSA-N	472.563	3.283	0	3	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCOCCO	4152534	XZTJRHFDSYQEFG-TZIWHRDSSA-N	450.894	3.095	0	1	JGAF	
Cc1ccc(CCCN(C)c2nc(NCCc3ccc(O)cc3)nc(N3CCNCC3)n2)cc1	13492571	IZWUROUYRITPQX-UHFFFAOYSA-N	461.614	3.019	0	1	JGAF	
N=C(N)NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc3cccnc23)c1F	28956068	BWTBWSDWTDXUBD-UHFFFAOYSA-N	494.905	3.305	0	1	JGAF	
CCCOc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1O	40918350	WJJVWYDZDZLLIM-WJDWOHSUSA-N	478.286	3.186	0	1	JGAF	
CN(c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccc(C(=O)O)cc1	40957829	TZIIZUMIJNUKJX-QGZVFWFLSA-N	480.848	3.115	0	1	JGAF	
COc1ccccc1N1CCN([C@H](C)CCN2C(=O)[C@H]3Nc4ccccc4[C@H]3N(C)C2=O)CC1	40980214	MJSWUYVQRQFXAK-PUZWTLIVSA-N	463.582	3.025	0	1	JGAF	
COc1ccc2nc(C)cc(-n3cc(CN4CCN(C(=O)c5ccc(C)cc5)CC4)nn3)c2c1	71294765	DLOPADPTYUGTJE-UHFFFAOYSA-N	456.550	3.399	0	1	JGAF	
CCc1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O	71295471	BVUZAZZCCUVFHT-NHCUHLMSSA-N	483.540	3.158	0	1	JGAF	
O=C(N[C@H](COCc1ccccc1)C(=O)NCc1ccco1)c1coc(-c2ccc3c(c2)OCO3)n1	82085877	UHQMRJBKVQULRM-HXUWFJFHSA-N	489.484	3.295	0	1	JGAF	
O=C(NC[C@H](O)c1ccccc1)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1	82196829	PIHUEDWFPDKJOA-VXNXHJTFSA-N	462.546	3.362	0	1	JGAF	
O=C(CCc1cccnc1)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@@H]1CCCC[C@H]1N2	82206063	NAFSNNYIBYCIHY-WOJBJXKFSA-N	463.513	3.073	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cc(F)cc(Cl)c2)[C@@H](N)CC3)c1	88260790	TZUWOGMFUBWXDE-VXKWHMMOSA-N	493.004	3.170	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)[C@H]1CCCN1C	95678941	PIMBJQHAALXIRA-BEYVDOMISA-N	493.648	3.264	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C)[C@H](C)CO3)cc1	95690971	NCKJLHVNZDVZFX-RHGYRFJNSA-N	469.582	3.383	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)C(=O)C1CC1	95711789	AZLWLQUETWBTJM-QQMNAOGKSA-N	490.597	3.130	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)Cc1cccc(F)c1	95726940	XMAWOHHJTAGIBK-AVYPCKFXSA-N	480.378	3.335	0	1	JGAF	
COc1cc(CN2CCCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC	95755689	TWJPPUSPTJPLNO-UHFFFAOYSA-N	460.571	3.446	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)CC1CC1	95860036	KNWHWZZZBMJLEL-UNVFRBQDSA-N	479.621	3.430	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCC1)CC31CCN(C(=O)c2ccccn2)CC1	95868459	XJAWGRLEMACBHO-HSZRJFAPSA-N	488.588	3.421	0	1	JGAF	
CN1c2ccc(Br)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@@H]1CO	95878830	AEUWGDSTZGKNSC-AYOQOUSVSA-N	455.349	3.151	0	1	JGAF	
C[C@@H]1CN(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H](N)[C@H]1O	96177760	GFXWOWZWFOMLIT-XMYANBKOSA-N	456.468	3.131	0	1	JGAF	
COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)NC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1	96273434	PJKGFSFEDTTXGD-HHHXNRCGSA-N	473.529	3.054	0	1	JGAF	
Cc1nc2cc(OC[C@H](O)CN3C[C@H]4C[C@H]3CN4CC(=O)Nc3c(C)cccc3C)ccc2s1	101373982	WEAYBQONKLARFX-PWRODBHTSA-N	480.634	3.358	0	1	JGAF	
CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(N2CCOCC2)n1	103289125	QPUFWHJUHHZFCT-DTQAZKPQSA-N	453.417	3.071	0	1	JGAF	
Cc1cc(S(=O)(=O)C2CC2)cc(=O)n1[C@@H](CC1CCOCC1)C(=O)Nc1ncc(Cl)s1	118024022	YBIVAGQMDSTSQA-INIZCTEOSA-N	486.015	3.199	0	1	JGAF	
COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)cc2ccccc21	118333846	WXKSQSDEXOSWHB-RPWUZVMVSA-N	498.668	3.003	0	1	JGAF	
O=C(Nc1ncc(Br)s1)[C@@H]1[C@@H]2CC[C@H]([C@H]1C(=O)NC1CCC(O)CC1)C21CC1	168499324	NSAHYWBDCNXFEP-QQNYQPPYSA-N	468.417	3.316	0	1	JGAF	
COc1cc([C@@H](C(C)=O)[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2OC)OCO3)cc(OC)c1OC	238757188	YDOCSDWJMKBBPQ-DQLDELGASA-N	472.490	3.154	0	1	JGAF	
CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587450803	UXXBXPKAGHIBCZ-CJFMBICVSA-N	485.558	3.076	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c1	587658427	QGYUDZGSYHFSPQ-UHFFFAOYSA-N	469.469	3.281	0	1	JGAF	
CSc1ncc([C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c(Cl)n1	963664219	FBKGFOAIKXSZPY-SLFFLAALSA-N	498.992	3.055	0	1	JGAF	
Cn1cc([C@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c(-c2ccccc2)n1	963688504	UDNQADBWQOXAFM-KLJDGLGGSA-N	496.567	3.209	0	1	JGAF	
CN(C)c1ccc(C2CCN(C(=O)Oc3cccc(N4CCS(=O)(=O)CC4)c3)CC2)cc1	1857565838	VUMRWFALWQYISY-UHFFFAOYSA-N	457.596	3.366	0	1	JGAF	
CS(=O)(=O)Nc1cccc(CNc2ccc3[nH]nc(-c4ccc(N5CCNCC5)nc4)c3c2)c1	1857575794	MTTMTAQJDVWGGI-UHFFFAOYSA-N	477.594	3.018	0	1	JGAF	
COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@]1(C)CCN1C(=O)Cc1ccc(C(C)(C)C)cc1	61895924	NBWRHVCLWUGQQE-VWLOTQADSA-N	472.607	3.340	0	3	JGAF	
COc1cccc(Cn2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N4CCOCC4)nc32)c1	4239077	MKWIABDPSURUEB-UHFFFAOYSA-N	465.460	3.025	0	1	JGAF	
CN1C(=O)[C@H](NC(=O)CCCc2ccccc2)N=C(c2ccc(C(N)=O)cc2)c2ccccc21	13487025	NDZHYSZKCJSOBR-AREMUKBSSA-N	454.530	3.065	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1C(=O)OCC(=O)N1CCCC[C@@H]1CC	25193756	NEYCXMCONNGZAL-SBWONMOISA-N	450.532	3.055	0	1	JGAF	
C[C@H]1NC(=O)N([C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O	27318860	XKRAXWBJKDBLFM-GYODEILJSA-N	499.677	3.431	0	1	JGAF	
COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2c(F)c(F)c(F)c(F)c2F)CCO1	27657851	VPQZUMGQKZSAJM-SECBINFHSA-N	479.833	3.257	0	1	JGAF	
N=C(N)COc1cccc(CN2C[C@H]3[C@@H](NC(=O)c4ccc(Cl)s4)C=CC[C@H]3C2=O)c1	28526977	OOJSRSLUMZHMDO-ZACQAIPSSA-N	458.971	3.049	0	1	JGAF	
CCN(CC)c1nc2nc(SCc3cccc(F)c3F)nc(NC(CO)CO)c2s1	28820797	NLPPWXUFBJZKEB-UHFFFAOYSA-N	455.556	3.268	0	1	JGAF	
CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(Cl)cc1c2C[n+]1ccccc1	29127155	YPKSUVPQLDCTIH-MHZLTWQESA-N	488.951	3.459	0	1	JGAF	
C[C@H]1[C@@H](O)[C@@]2(OC1(C)C)O[C@]13CC[C@H]([C@@H]2C)[C@@]1(C)C=CC1=C3[C@H](O)[C@H](O)C2=CC(=O)CC[C@@]21C	32296402	GKTIPUYIQKAQLI-XBUYSURHSA-N	470.606	3.207	0	1	JGAF	
COC(=O)[C@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2[C@@]1(OCCOC(C)=O)c1ccccc1	35064249	MSQTYHXFRRJCHE-LSYYVWMOSA-N	489.524	3.413	0	1	JGAF	
CNC(=O)c1cc2ccc(CCNC(=O)Nc3cccc(S(=O)(=O)C(F)(F)F)c3)cc2cn1	36411366	UPGDTCZNVAQHMJ-UHFFFAOYSA-N	480.468	3.252	0	1	JGAF	
COc1cc(-c2nnc(Cc3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)o2)cc(OC)c1OC	71333198	YQBPCGUAUDQREQ-UHFFFAOYSA-N	484.465	3.429	0	1	JGAF	
CSc1ccc(Cc2cc3c(cc2Cl)OCCCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1	72114732	SQJLKQWGSKVAHC-SJSRKZJXSA-N	481.010	3.365	0	1	JGAF	
CCOC(=O)N1CCC(NC(=O)[C@H]2CCCN2c2nc(-c3cccc(NC(C)=O)c3)cs2)CC1	82194819	LEVMXNGVUVXVBZ-OAQYLSRUSA-N	485.610	3.474	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95680757	KKAXHYMOJUFQJE-UAVUOLJFSA-N	485.556	3.431	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccncc1)C[C@H](C)[C@H](OC)CN(C)C2=O	95688566	MWXNSOOKWBVWAA-YZZKKUAISA-N	482.581	3.077	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95699770	KOEXOIIEHYSPGP-YDHSSHFGSA-N	493.670	3.464	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)Cc1cccc(F)c1	95726954	XMAWOHHJTAGIBK-BXTJHSDWSA-N	480.378	3.335	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N3CCCCC3)O[C@@H]1CO2	95892636	YTFXFDJNYFPGTN-RCZSKKKRSA-N	457.571	3.208	0	1	JGAF	
CO[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO	95898914	DYSXQKGXYVAXRN-YVHKJVDXSA-N	499.580	3.151	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1F	95900292	RQLOITHXBXVBKT-ZCXMQSQVSA-N	468.525	3.265	0	1	JGAF	
CC(C)C[C@H](NC(=O)c1cc([C@H](O)CO)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O	113663301	WCGDNELPPXFVAW-LADGPHEKSA-N	481.524	3.336	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@H]2[C@@H]2c4cc(C)ccc4CCN2C3=O)cc(OC)c1OC	169362389	QSQVKKFKZQGQFF-JTAQYXEDSA-N	478.545	3.093	0	1	JGAF	
N[C@H](Cc1ccccc1)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O	253855723	XNPYGVCNHOXQRJ-SDHSZQHLSA-N	494.528	3.455	0	1	JGAF	
C[Si](C)(C)CCOC(=O)[C@@H]1[C@@H](NC(=O)NCc2cccnc2)[C@H]2C(=O)C[C@H]1c1ccc(O)cc12	299810350	SWQYQYHXHSBQDH-MALNDZBISA-N	481.625	3.306	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](C)O)N(C(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)C1	299877827	HYIHSARLSRIGFM-ZERDBPEESA-N	456.583	3.235	0	1	JGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2C(Br)=NO[C@H]2C1)OCc1ccccc1	473153894	CSFRNUTUVLLJJY-FHWLQOOXSA-N	472.339	3.090	0	1	JGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)nn([C@H]3CCS(=O)(=O)C3)c1N1CCCCC1)O2	587410227	MBWVEQHJHYBFIE-JXFKEZNVSA-N	458.584	3.139	0	1	JGAF	
COC(=O)c1cc(I)c([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[nH]1	587428651	PMURUOPGCJDGCG-MLCYQJTMSA-N	453.232	3.077	0	1	JGAF	
CN(c1ccc(-c2csc(-c3ccccc3S(=O)(=O)N(C)C)n2)cc1)S(C)(=O)=O	587923779	NXFQBFBGKNFMDI-UHFFFAOYSA-N	451.595	3.123	0	1	JGAF	
Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)nnc1N1CCOCC1	653719490	CLYZVNJXJPXTED-FXAWDEMLSA-N	496.603	3.363	0	1	JGAF	
CCc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4[C@@]34NCCc3c4c(C(C)C)nn3C)OC2=O)cc1	962912978	BEHAZRLBFRYVKE-UVTQQAOWSA-N	496.608	3.350	0	1	JGAF	
N=c1[nH]cnc2c3c(n(-c4ccc(CC(=O)Nc5cnc(C(F)(F)F)nc5)cc4)c12)CCC3	1857549378	VNWSHXOEATYKKG-UHFFFAOYSA-N	453.428	3.312	0	1	JGAF	
CC(C)=CC(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)C=C[C@H](C)C2=O	1857627358	LWBOLXISYJZCPC-DFWIVFNJSA-N	450.572	3.078	0	1	JGAF	
O=C(NC1CCCCC1)N[C@@H]1C[C@H]2C(=O)Nc3ccc(C=Cc4ccccn4)cc3C(=O)N2C1	2356586827	PDBANMLIXJIPJK-OFNKIYASSA-N	459.550	3.419	0	1	JGAF	
CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3NC(=O)c2ccc3c(c2)OCO3)cc1	2356819815	FFLDLRIAXGZRAP-BRKWEVRTSA-N	454.479	3.052	0	1	JGAF	
CN(C)CC(=O)N[C@H]1C[C@@H]2O[C@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2ccc(F)cc2)cc1	95666119	LKTXIGKVCVUKJZ-BONDPLATSA-N	470.585	3.169	0	3	JGAF	
CC1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCCC1)c2=O	3933548	FMDWNZFBBPSANI-INIZCTEOSA-N	456.978	3.074	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1	4080871	VPXOYUDVXNVXEB-BEZYRKKYSA-N	467.566	3.281	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCOCCO	4296826	YQUARKBRHPFOBP-PZJWPPBQSA-N	450.894	3.095	0	1	JGAF	
NC(=O)c1cccc(NC(=O)CN2CCCC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1	13588668	XPCNRHXRSLMDEP-DEOSSOPVSA-N	484.556	3.202	0	1	JGAF	
CC(=O)c1cc2cc(Nc3nccc(-c4ccc(S(=O)(=O)N5CCNCC5)cc4)n3)ccc2o1	13588923	YHOHCOLCFPRRMN-UHFFFAOYSA-N	477.546	3.430	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNCc1ccccc1	27987950	NWJPFGDQFLWPFI-LJAQVGFWSA-N	481.552	3.412	0	1	JGAF	
Cc1cc(Nc2ncnc3[nH]nc(OCCN4CCC(O)CC4)c23)ccc1OCc1ccccn1	29128918	GYDNMCFYNSRRTC-UHFFFAOYSA-N	475.553	3.214	0	1	JGAF	
COc1cc(C)c(S(=O)(=O)N2C[C@H](C(=O)N(C)C3CCN(C)CC3)c3ccccc32)c(C)c1C	49785408	CDODPCDVFQGXAS-QFIPXVFZSA-N	485.650	3.466	0	1	JGAF	
NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@@H](Nc4cc(C(F)(F)F)ccn4)C1)[C@H](C3)C2	64528520	URHJIWIOXIKZOG-YETLCSAPSA-N	452.477	3.403	0	1	JGAF	
CC[C@H]1CN(c2ncc(C(=O)NC)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1	73167686	MPPFZRPZWYMCCO-UTKZUKDTSA-N	499.059	3.392	0	1	JGAF	
COc1cc2nc(NC[C@@H](O)CO)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC	82126560	VWXQSIVHYBZVRN-CQSZACIVSA-N	452.433	3.043	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1	82199462	YOSVIEKHEVBPCL-VJGNERBWSA-N	491.632	3.419	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1	82211921	WBKNURLJFLUDJJ-RBVMOCNTSA-N	488.625	3.304	0	1	JGAF	
CN(C)CCNC(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2	84634267	VRSHIHMJAASMBL-UHFFFAOYSA-N	472.674	3.274	0	1	JGAF	
CCOC(=O)C(C)=C1CCN(c2ccc(N3C[C@H](Cn4cc(F)nn4)OC3=O)cc2F)CC1	95582697	UARVQBJIBOQIHJ-KRWDZBQOSA-N	461.469	3.062	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1cccnc1)[C@@H](C)CO2	95689962	WCPNWHOTSKXGIK-BSRJHKFKSA-N	482.581	3.077	0	1	JGAF	
CN1CCN(c2ccc(Cc3nc4c(-c5ccccc5S(C)(=O)=O)cccn4n3)cc2)CC1	96169592	NZCRGBAMPBIHMJ-UHFFFAOYSA-N	461.591	3.142	0	1	JGAF	
O=C(Nc1ncc(Br)s1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCN1CCCC1)C21CC1	168357891	XYIFDGDKYUYLGB-YALNPMBYSA-N	479.444	3.275	0	1	JGAF	
CSCC[C@H](NC(=O)c1ccc(NC(=O)Cc2csc(N)n2)cc1-c1ccoc1)C(=O)O	169352698	IOWWMQOXRBENNS-KRWDZBQOSA-N	474.564	3.103	0	1	JGAF	
NC(=O)c1ccc(-c2ccc3[nH]nc(-c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2)c(F)c1	299867218	PXZVRKSGUYKVGK-NRFANRHFSA-N	458.497	3.446	0	1	JGAF	
COc1ccc2c(c1)c(CC(=O)OCON[N+](=O)N(C)C)c(C)n2C(=O)c1ccc(Cl)cc1	377818579	WIEHSIKCIHRIAH-UHFFFAOYSA-N	475.909	3.035	0	1	JGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc(-c4sc(NS(C)(=O)=O)nc4C)[nH]c3c2)cc1	586951737	XHRLDZUCGOCBPX-UHFFFAOYSA-N	493.592	3.176	0	1	JGAF	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(F)c(Br)c3[nH]2)c1	587232540	YUCKCGCDEHQDMJ-UHFFFAOYSA-N	463.307	3.412	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)Cn3cc(C(=O)OC)cn3)c(=O)c3ccccc23)cc1OCC	587669219	JPHKIAOPXCCUMX-UHFFFAOYSA-N	476.489	3.184	0	1	JGAF	
C[Si](C)(c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1)c1ccccc1CO	963227122	MJRQWTXYGCOEMY-VPUSJEBWSA-N	468.629	3.238	0	1	JGAF	
O=C1N[C@@H]2[C@H](CCCCCc3cn(Cc4ccc(I)cc4)nn3)SC[C@@H]2N1	1772654530	QEFRFKZMIQNRIM-BZSNNMDCSA-N	497.406	3.199	0	1	JGAF	
CCn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2cc(F)c(S(N)(=O)=O)cc21	1857598790	KGTVOIQUTYFNMS-UHFFFAOYSA-N	461.465	3.405	0	1	JGAF	
COc1cc(C2=N[C@H]([C@@H]3SC[C@H]4[C@@H]5SC[C@](C)(C(=O)N43)N5C)CS2)c(O)c2ccccc12	1857620886	YMNOSVQKCORTHR-PPTDRBDUSA-N	487.672	3.463	0	1	JGAF	
Cc1[nH]nc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1Nc1ncnc2sccc12	1857750395	PTCOQZBJPMWMGC-UHFFFAOYSA-N	462.583	3.466	0	1	JGAF	
CO[C@H]1C[C@@H](C)[C@@H](O)c2cc(O)cc(c2)NC(=O)C(C)=CCC[C@@H](OC)[C@H](O)C(C)=C[C@@H](C)[C@H]1O	2356732161	BAPINMDVOSVOGX-GLCGLJTESA-N	491.625	3.465	0	1	JGAF	
CCOC(=O)C1=CC(=CCn2ccnc2)c2c(cc3c(c2OC)[C@@H]2C=CC[C@](C)(O)[C@@H]2O3)O1	2356738805	BOGFXRPHPGLQOJ-VVHBXYOFSA-N	450.491	3.370	0	1	JGAF	
COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)Cc1ccc(Cl)cc1Cl	61907089	AMOCCJPZXNNOLV-OAQYLSRUSA-N	485.389	3.349	0	3	JGAF	
C[C@H]1CNC(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C5=N[C@H](C)CN5)cc4)c(N)c3)cc2)=N1	1694049	VEWNADUEXBCCOQ-DLBZAZTESA-N	495.587	3.250	0	1	JGAF	
COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN2CCCC2)c(OC)c1	4080573	AIXFGTZJKWJHRL-AOYPEHQESA-N	480.609	3.464	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)NCCCN1CCCC1=O	4153475	AVXDKWSUOOYPGD-ILBGXUMGSA-N	465.550	3.314	0	1	JGAF	
COc1ccc([S@@](=O)c2ccc([C@@H](C(N)=O)N3CCN(C4CCCCC4)CC3)cc2)cc1	26380089	JDMLRAOKSMUFSO-NRUKRWIHSA-N	455.624	3.339	0	1	JGAF	
O=C(O)C[C@H](NC(=O)[C@@H]1CCCn2c(/C=C/C3CCNCC3)nnc21)c1cnc2ccccc2c1	26579229	MCDJJGKLMCJYFS-XASFLLNLSA-N	474.565	3.049	0	1	JGAF	
CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1	58594263	WRTFCJVEHCGEBT-UKILVPOCSA-N	454.523	3.300	0	1	JGAF	
CCCCNC(=O)[C@@H](C)C[C@H](O)[C@H](N)C[C@@H](CNC(=O)c1cccc(OCCCOC)c1)C(C)C	71295619	MLNLAFLMEAXSGF-INWJIATQSA-N	493.689	3.125	0	1	JGAF	
CN1CC=C(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1	71296607	DFKJNGVBNCASDM-UHFFFAOYSA-N	499.497	3.436	0	1	JGAF	
CCCCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2OCC)n1	82071167	HGOSXCMSPLFICJ-QGZVFWFLSA-N	478.640	3.050	0	1	JGAF	
COc1cc2nc(N3CCN(C(=O)c4ccncc4)CC3)nc(NCCCOC(C)C)c2cc1OC	82118432	DHZFUJULRAGPGU-UHFFFAOYSA-N	494.596	3.231	0	1	JGAF	
Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]nc2C(F)(F)F)CC1	95558186	LSHDMKHXFDYKLP-CQSZACIVSA-N	460.884	3.024	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(CC2CCOCC2)C[C@H]1C	95679517	RHYACTBOEFTNMY-HHJKRLRDSA-N	487.641	3.268	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95687041	WJUYSWWAMIQYKA-OBWXTZQISA-N	485.556	3.431	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)Cc1ccccn1	95709135	ASOFPUVKROHGDX-RLSLOFABSA-N	460.578	3.496	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cccnc1	95726001	LYKFDIUJRNHLAT-AXHZCLLHSA-N	499.633	3.190	0	1	JGAF	
CCCN(C)C[C@@H]1Oc2cc(-c3ccc(OC)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95727482	SMEJOERQBVFXPE-JXQFQVJHSA-N	476.639	3.473	0	1	JGAF	
CCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1	95900839	UMXSQZGGXDMCPL-VARILPKDSA-N	457.502	3.380	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1	95902005	CCIDSNZUNACLPU-FEGXGRLVSA-N	465.550	3.167	0	1	JGAF	
O=C(C[C@H]1CCCNC1)[C@@H]1CCCN1c1nc(Nc2cc(-c3ccco3)[nH]n2)c2cccn2n1	96177847	FINYINAOVPHNGJ-AEFFLSMTSA-N	460.542	3.384	0	1	JGAF	
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C	96270473	NEQDILQJMJOEBZ-VCOUNFBDSA-N	495.108	3.280	0	1	JGAF	
Cc1cc(C)cc(S(=O)(=O)N2CCOc3ccc(C(=O)Nc4nc(CC(=O)O)cs4)cc32)c1	114517716	ZNCZZVPQSPEHFH-UHFFFAOYSA-N	487.559	3.227	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2cccc([C@H](CN)Cc3cccc(C(F)(F)F)c3)c2)c1	114735563	NSHUYSXZUJRBBM-SFHVURJKSA-N	482.528	3.081	0	1	JGAF	
CC(=O)c1cccc(CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)c1	168493689	KCQBOAXJVWWREZ-ZFFYZDHPSA-N	463.622	3.326	0	1	JGAF	
CC1(C)C(=O)[C@H]2C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@](C)(C2=O)[C@@H]1CC(=O)O	169293843	UKTUQKGXNWDYAI-GYWYFJQXSA-N	470.518	3.246	0	1	JGAF	
CSc1ccccc1N1CCN(CCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1	169310365	BPGGMVGSZXHHJH-QHCPKHFHSA-N	466.651	3.140	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)[C@@H](O)c1ccc(Cl)cc1	195143297	BSAMHYVTBLABFF-NNLJWKLDSA-N	470.953	3.280	0	1	JGAF	
c1cn2cc(-c3ccc4c(c3)NCCO4)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1	210320054	JMUYSSBOQHMVKX-UHFFFAOYSA-N	483.576	3.465	0	1	JGAF	
Cc1c(Br)cc(C(F)(F)F)c2nc(CCc3nc(N4CCCC4)nn3C)nn12	210571039	YTRJWLOYKJPZAS-UHFFFAOYSA-N	458.286	3.333	0	1	JGAF	
COCC(=O)N1CCN(Cc2cnc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3c2)CC1	215837391	HGBVPWHMZVKLMF-UHFFFAOYSA-N	458.522	3.103	0	1	JGAF	
COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)[C@@H]1[C@H](C)[C@H]1C(=O)O	254133760	ZXGLREMHQRTJAV-HCIHMXRSSA-N	488.562	3.139	0	1	JGAF	
Cc1cc2c(c(N3CCN(CC[C@H]4CC[C@H](NC(=O)CC5CCOCC5)CC4)CC3)n1)CCO2	261157570	QGUAUKGVRXXHQV-AFARHQOCSA-N	470.658	3.329	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C)cc(Br)c3[nH]2)[C@@H](C)O)cc1	586936062	GZOBAWVKOXAKMA-BZNIZROVSA-N	454.346	3.043	0	1	JGAF	
COc1cc2c3c(c1)O[C@@]1(C(=O)N(Cc4ncon4)c4ccc(Br)cc41)[C@@H](C2)C3=O	587416406	ALCWCIMOCOMLIW-LHSJRXKWSA-N	468.263	3.030	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)NCC23CN(C(=O)OC(C)(C)C)C3)N1	587776690	YEQMHHMVSWRRFP-LAJNKCICSA-N	468.367	3.075	0	1	JGAF	
COc1cc(Br)c2c(c1)NC(=O)[C@]21N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962761930	IETRFFFAWJMGGF-RDTXWAMCSA-N	455.230	3.299	0	1	JGAF	
CN[C@@H]1CN(c2cc(F)c(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2F)C[C@H]1F	1857594717	SQZSNZZALOBTRY-IAGOWNOFSA-N	463.529	3.184	0	1	JGAF	
CC[C@H](C)N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(C)cccc43)[C@H]2C1=O	2356748139	XMLKRHTXDCOGTH-ZOZDRPISSA-N	456.546	3.238	0	1	JGAF	
C[C@H]1CCc2nc3ccc(S(=O)(=O)N4CCC(C(=O)N5CCCCC5)CC4)cc3c(C(=O)O)c2C1	8671712	MTCBIEGYHOIULJ-KRWDZBQOSA-N	499.633	3.471	0	3	JGAF	
COc1ccc(CN2C(=O)[C@@H](CC(=O)NCCCN(C)C)CC(C(=O)N3CCCCCC3)=C2C)cc1	95567651	XHFWPOGCTXZNFF-HSZRJFAPSA-N	498.668	3.178	0	3	JGAF	
CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3ccccc3Br)ccc21	9677139	VATNRSUTFRYLFF-UHFFFAOYSA-N	451.342	3.161	0	1	JGAF	
CCC[C@@](C)(O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@H]1Oc4c(OC(C)=O)ccc5c4[C@]12CCN(C)[C@H]3C5	12500919	LFYBMMHFJIAKFE-YBABNVIFSA-N	453.579	3.383	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1Cl	13681348	YIBHQTIQLGZXPQ-NNMXDRDESA-N	468.937	3.429	0	1	JGAF	
O=C(O)CNC(=O)CC[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1	13745219	FQJCOQRXFDXCEU-GOSISDBHSA-N	498.407	3.256	0	1	JGAF	
COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)[C@H](C)N2CCOCC2)O3)c1	19217581	NJWQQKWBPPEHDS-KXBFYZLASA-N	460.958	3.165	0	1	JGAF	
COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ncccc5c4)CC3)[C@@H]1CO2	22930638	APNJYYQXBHETAR-LVXARBLLSA-N	474.561	3.181	0	1	JGAF	
CN(C)C(=O)[C@@H](c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1	22939246	REKUVDSCKYARIH-AREMUKBSSA-N	471.609	3.128	0	1	JGAF	
O=C(CN1CCN(CC(=O)[C@](O)(c2ccccc2)C2CCC2)CC1)[C@](O)(c1ccccc1)C1CCC1	22940425	ZXXORNUAARXFJM-KYJUHHDHSA-N	490.644	3.118	0	1	JGAF	
CC(C)(C)c1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12	28711085	FXZVCHLCMICWIY-HXMMLABLSA-N	486.656	3.011	0	1	JGAF	
O=C(O)c1ccc(CCN2C(=O)CCN2CC[C@H](O)Cc2cccc(OC(F)(F)F)c2)cc1	28962080	XXHJUODZNGBFDI-IBGZPJMESA-N	466.456	3.269	0	1	JGAF	
CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1ccc(F)cc1F	38157778	KUYYTTWJIWYFTJ-WXFUMESZSA-N	483.559	3.251	0	1	JGAF	
COc1c(N2C[C@H]3CCCN(C)[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12	40743383	VFRFLHZIVFPKAP-VLIAUNLRSA-N	467.497	3.073	0	1	JGAF	
CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)nc(NC(CO)CO)c2Cl)n[nH]1	40860608	XFGQQCZWCNSYOC-LBPRGKRZSA-N	479.944	3.461	0	1	JGAF	
C[C@@H](CNCc1ccccc1)N1C[C@H](CCCNC(=N)N)N(CCc2cccc(F)c2)C1=S	43203998	DSJVYEAOYVHUJW-CVDCTZTESA-N	470.662	3.081	0	1	JGAF	in-vitro
CN(C)CCCNC(=O)c1ccc2c(c1)C[C@H](c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2	49052911	AKTJYVOKJFGMFU-IBGZPJMESA-N	471.565	3.002	0	1	JGAF	
Nc1nccc(-c2ccc3nc([C@H]4COc5ccc(C(=O)CCN6CCOCC6)cc5C4)[nH]c3c2)n1	49069880	PMGOPQPJDMOMKL-HXUWFJFHSA-N	484.560	3.226	0	1	JGAF	
CCNc1nc(NCC(C)(C)CNC(=O)c2ccc3[nH]nnc3c2)nc2cc(OC)c(OC)cc12	82119515	NAOFVKDWFQCQED-UHFFFAOYSA-N	478.557	3.218	0	1	JGAF	
COc1cccc(CNc2nc(N[C@@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)c1	82130475	XVHUKAZMHWNTFA-GOSISDBHSA-N	451.527	3.348	0	1	JGAF	
O=C(NCCO)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1	82192375	YHODNIDKPJMXCK-FTJBHMTQSA-N	488.584	3.103	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)c2ccccc2OCc2ccccc2)C1	82219209	YDYGJDKSFPGFPB-LSWJPFSZSA-N	454.567	3.162	0	1	JGAF	
Cc1nc(OC2CCN(C(=O)OC(C)C)CC2)c2c(n1)N(c1ccc(S(C)(=O)=O)cc1F)CC2	88385445	IXIXBJYVCHGFSQ-UHFFFAOYSA-N	492.573	3.410	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccn1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95680797	CTWNRTLHJUTSKJ-IMWIBFENSA-N	496.608	3.467	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95688941	MYTMXMAZMZDXSF-NXMSCROESA-N	467.566	3.291	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)Cc1cncnc1	95700916	NMRVLNAEBWXLOZ-RLSLOFABSA-N	496.633	3.044	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1F	95702908	AMJTYZNQZKKTKK-QZTZHPFYSA-N	492.551	3.275	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccn2)Oc2ncc(-c3ccccc3)cc2C1=O	95709114	DMVKAYHWAUNMSU-YDIMBITNSA-N	474.561	3.136	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95711629	ZSALIRKJXPROPQ-LKIAOXKDSA-N	459.612	3.015	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95711718	HLWQBWVHAFMNAR-YMBATADGSA-N	490.597	3.400	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@H](c4ccc(-c5cccnc5)cc4)[C@@H]3C2)cc1	95873917	JHYUJJSFJLZMMC-GMQQYTKMSA-N	493.629	3.371	0	1	JGAF	
NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cccc(N5CCOCC5)c4)c3)ncnc12	114345529	HEMLBLLRLPNMEZ-UHFFFAOYSA-N	482.544	3.430	0	1	JGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccccc3F)CC2)C1	118810941	QTERYNFOEROINI-UHFFFAOYSA-N	484.539	3.190	0	1	JGAF	
O=C(NC1CNC1)[C@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1	169706486	SUDYFWLPQRRIJO-GOSISDBHSA-N	485.422	3.199	0	1	JGAF	
N#Cc1c(N)nc(N)nc1N[C@H](c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cncc(F)c1)C1CC1	220886536	PKXOWRFQOIAARH-INIZCTEOSA-N	495.881	3.102	0	1	JGAF	
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](N)C[C@H](CNC(=O)c1cccc(OCCCOC)c1)C(C)C	261137758	MLNLAFLMEAXSGF-ZUUNWQIRSA-N	493.689	3.125	0	1	JGAF	
CSc1ccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1	586935297	HKGDHALUIVNWCS-MRXNPFEDSA-N	474.029	3.393	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(-c4cncc(F)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587177050	MIYIWRPZDMRTFQ-UHFFFAOYSA-N	478.509	3.363	0	1	JGAF	
CCn1nccc1[C@]1(CC(=O)C(=O)OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587342534	OAQJKACRCGGTIW-QPPBQGQZSA-N	452.438	3.134	0	1	JGAF	
CCOC(=O)[C@H]1CC(=O)[C@H](C(=O)OCC)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587799861	ULAXOJDIVAJJCK-VAFOIIMTSA-N	470.335	3.039	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(S(=O)(=O)NC(C)(C)C)cn1	587869504	JBPVHBMWZWSNAC-UHFFFAOYSA-N	455.462	3.434	0	1	JGAF	
COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2nc(-c3ccc(F)cc3NC(C)=O)cs2)c1OC	587945364	NNFMFSCPKHMKGV-AWEZNQCLSA-N	477.470	3.144	0	1	JGAF	
CNC(=O)COc1c(C)cc([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1C	962706383	XHUQVJBVMSKKBX-PKOBYXMFSA-N	454.420	3.274	0	1	JGAF	
CCOC(=O)CSc1nnc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(OC)cc2)n1	1857545388	JSONIDTYYBIOLI-UHFFFAOYSA-N	459.549	3.273	0	1	JGAF	
CCCCC[C@H](C[C@H](OC(C)=O)[C@@]1(Cc2ccc(O)c(OC)c2)CCN[C@@H](O)C1)OC(C)=O	2356423152	PHNTUKRLIKEPIQ-AKAGGGOCSA-N	465.587	3.465	0	1	JGAF	
COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3cc(C(C)=O)cs3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12	36386513	GFCPXOGBQXOJGT-HULNYRCFSA-N	466.559	3.301	0	3	JGAF	
CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCN2CCOCC2)cc1	4152006	ZJUMICLPAYBYID-NOZRDPDXSA-N	467.566	3.024	0	1	JGAF	
COC(=O)c1ccc(OCCCN2CCC[C@@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1	4392958	NSQRGSWZYFUKLZ-OAQYLSRUSA-N	482.577	3.422	0	1	JGAF	
N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)N[C@@H](CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1	13782900	MFXDNMBOOLLKDW-QHCPKHFHSA-N	485.544	3.063	0	1	JGAF	
C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1	14972016	WMOMSFMNBOGEPA-AVRDEDQJSA-N	460.594	3.074	0	1	JGAF	
CCCC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@@H]4O[C@H](C[C@@](C)(O)[C@H](OC)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	40917812	IPJWOGNRRLDDDL-PNCRBBOESA-N	452.588	3.400	0	1	JGAF	
COc1ccc2nccc([C@H](O)CN3CCC(NCc4cc(C)c5c(c4)OCCO5)CC3)c2n1	45193968	UZWYHNFGAGBPDD-JOCHJYFZSA-N	464.566	3.006	0	1	JGAF	
O=C(N[C@H]1CCN(C[C@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1)C1CCCCC1	45386674	KKUBNYUYWBZFJR-DQEYMECFSA-N	499.677	3.009	0	1	JGAF	
COc1ccc(Cn2ncc(NC(=O)c3ccc(NC(=O)c4cnccn4)cc3C)c2N)cc1	66078321	YVBRBKKYGXRBBQ-UHFFFAOYSA-N	457.494	3.125	0	1	JGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N(C)CC(=O)OCCOCCN(C)C)co2)cc1	82073992	OMAAJUDKMFWHMU-UHFFFAOYSA-N	475.586	3.494	0	1	JGAF	
COCCCN(C(C)=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	82180432	MTUNVKQXLFMTJU-XMMPIXPASA-N	487.641	3.160	0	1	JGAF	
Cc1cnc(N[C@H]2CCC[C@H]2O)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1	87613027	YHAHBTVACXRYBC-DFQSSKMNSA-N	455.946	3.222	0	1	JGAF	
COc1ccc(-c2cn(CC[C@@H]3CC[C@H](NC(=O)Nc4ccc(F)cc4)[C@H](CO)O3)nn2)cc1	95601961	KRKKQZQOOOXOMI-FUDKSRODSA-N	469.517	3.213	0	1	JGAF	
O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)c1cc(Cl)cc(Cl)c1	95675203	DOQFJJOYHUUDAI-IHPCNDPISA-N	487.405	3.000	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccn1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95688332	HPGQIGUDQFUDBC-IEGUWTFLSA-N	482.581	3.077	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1ccccn1)[C@@H](C)CO2	95693350	ZTXXWNNQGVNFQF-AXHZCLLHSA-N	496.608	3.467	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)NC1CCCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95709474	NJOKSCVXTCYJRE-OPJMQWPPSA-N	479.643	3.072	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1	95888093	IXRCFMPTAPNMLY-CBQOVEMMSA-N	484.528	3.377	0	1	JGAF	
CN(C)C(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95888967	VIMBYAUSLOBJBL-BUVFEPMLSA-N	487.503	3.076	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1	95899399	SOFODFVVHKCIKE-UYLMIGBBSA-N	457.571	3.194	0	1	JGAF	
COC(=O)C[C@@H](NC(=S)Nc1ccccc1)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1	98084071	DKQNCQVXINADCV-GMISPTPDSA-N	486.590	3.367	0	1	JGAF	
COc1ccc(NC(=O)NC2CC2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(F)ccc2O3)c1	103235613	FEODIUOQCJLGCM-FQEVSTJZSA-N	485.556	3.328	0	1	JGAF	
NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@@H](n4c(=O)[nH]c5cccc(Cl)c54)C1)[C@@H](C3)C2	147240002	NFFUSCKIHWUKOT-ZFGFKUATSA-N	458.946	3.047	0	1	JGAF	
NC(=O)[C@H](c1c(F)cccc1F)N1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1	205013095	OQCRHANASOUFNZ-OSPHWJPCSA-N	490.514	3.324	0	1	JGAF	
CCN1CC(C)(C)Oc2nc(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)NC)c(F)c3)c2C1=O	205314804	FABVXMBWSRVNAS-IYBDPMFKSA-N	498.559	3.035	0	1	JGAF	
C[C@H]1C[C@@]2(O[C@H]3C[C@@H]4[C@@H]5CC[C@H]6C[C@H](O)[C@H](O)C[C@]6(C)[C@@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C	255197785	BCZIXMFNQQMCFI-SVIXAYSOSA-N	478.670	3.239	0	1	JGAF	
N[C@](CO)(CCc1ccc(-c2coc(Cc3ccc(Cl)cc3)n2)cc1)COP(=O)(O)O	299839570	YUAGZXYQWHROPU-NRFANRHFSA-N	466.858	3.318	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(F)c(F)c(F)c3[nH]2)C(C)C)cc1	586933614	UKPWUEUZWDNAJO-SFHVURJKSA-N	454.474	3.292	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)c(C)c(C)c3[nH]2)[C@@H](C)O)cc1	586938213	OVQGWBNTZODFSU-KZULUSFZSA-N	468.373	3.351	0	1	JGAF	
COC(=O)c1nn(C)c(C)c1[C@@H]1c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	962634628	WLPHDBPIWKVKOV-PXNSSMCTSA-N	471.510	3.054	0	1	JGAF	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1	1772612935	MOVOFFZXYKIKPP-CQSZACIVSA-N	451.426	3.358	0	1	JGAF	
CCCNC(=O)c1c2n(c(=O)c3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2	1857756530	FJBMEEGPXZLZKR-UHFFFAOYSA-N	452.507	3.399	0	1	JGAF	
Cc1noc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3c(OCC(F)(F)F)ccc(C(F)(F)F)n3[nH]2)n1	1911586509	CXJQWJBRXYDTFP-GNXNZQSNSA-N	491.396	3.129	0	1	JGAF	
CC(=O)O[C@H]1[C@@H]2C[C@H](OC(=O)c3ccccc3)[C@@]3(CO)[C@H](OC(C)=O)CC[C@H](C)[C@]13OC2(C)C	2356454511	ODHUPEOSJSURJK-MYYLCPIXSA-N	474.550	3.052	0	1	JGAF	
COc1ccccc1NC(=O)NC[C@@H]1O[C@H](Cc2cc(-c3cccc(O)c3)on2)CC[C@@H]1O	2356575340	JRZLKLYITZFMGZ-LEDOBFOHSA-N	453.495	3.329	0	1	JGAF	
CC[C@]1(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C)cc3)N21	61944607	PFTYGERTTIJAQF-RSOWOKRSSA-N	491.613	3.405	0	3	JGAF	
O=C(NCc1ccccc1Br)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1	788311	QIZWAEALEORSKI-SIKLNZKXSA-N	495.377	3.355	0	1	JGAF	
COc1cc(CCNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)cc(OC)c1	788557	FDKCBYDMLLZRJO-BJKOFHAPSA-N	478.545	3.456	0	1	JGAF	
COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC	4042050	OSAIGZQNNOSULS-DAVFGYKESA-N	497.592	3.290	0	1	JGAF	
COCCCNC(=O)Cn1c(=O)n(-c2ccc(C)c(C)c2)c(=O)c2c3c(sc21)CCCCC3	8593382	AULXXOLBWOCGAY-UHFFFAOYSA-N	469.607	3.252	0	1	JGAF	
C[C@@H]1CCc2nc3ccc(S(=O)(=O)N4CCC(C(=O)N5CCCC5)CC4)cc3c(C(=O)O)c2C1	9970045	HNLLNXWVWLMKMK-MRXNPFEDSA-N	485.606	3.081	0	1	JGAF	
CCOC(=O)CCc1cnccc1N1CCC(COc2ccc3c(c2)CN(C(=N)N)CC3)CC1	13644380	LQKQJTMXSAOYCJ-UHFFFAOYSA-N	465.598	3.124	0	1	JGAF	
COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4cccc(F)c4)CC3)[C@@H]1CO2	26730263	WNCGPEYSCDVJNB-UHRPABQZSA-N	467.541	3.285	0	1	JGAF	
CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C	28529585	OXEHJDIDWJJYQM-SFTDATJTSA-N	487.984	3.024	0	1	JGAF	
O=c1cc(-c2ccccc2)oc2cc(OC[C@@H](O)CNC[C@H](O)COc3ccccc3)ccc12	29554277	ROBKDTRRRYSYOW-SFTDATJTSA-N	461.514	3.229	0	1	JGAF	
Cc1cc([C@H](OC[C@@H](O)CNc2ncn[nH]2)c2ccncc2)c2cc(Br)ccc2n1	49066757	RQBMICVMMGNTES-OXJNMPFZSA-N	469.343	3.398	0	1	JGAF	
CNCCNCc1cc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)ccc1F	49089405	BWKYDBKPOJUVGC-UHFFFAOYSA-N	479.478	3.278	0	1	JGAF	
CCC[C@@](C)(O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(OC(C)=O)ccc5c4[C@@]12CCN(C)[C@@H]3C5	72266292	LFYBMMHFJIAKFE-PMEKXCSPSA-N	453.579	3.383	0	1	JGAF	in-man
O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2ccccc2)c2ccc(O)nc2c1=O	73170226	WVFMMBJFLNIFHY-UHFFFAOYSA-N	456.502	3.239	0	1	JGAF	
CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2ccco2)C1	82213618	ZNADSJIHNOAYER-VABKMULXSA-N	481.593	3.114	0	1	JGAF	
COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NC[C@H](C)O)cc1OC	82220268	AQESADXKHBFEER-KNBMTAEXSA-N	483.005	3.034	0	1	JGAF	
Cc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95729981	AEBIAWZHDKLWPF-JXQFQVJHSA-N	486.634	3.299	0	1	JGAF	
COC(=O)c1ccc(CN2CC(=O)N3[C@H](CO)[C@@H](c4ccc(-c5ccccc5F)cc4)[C@@H]3C2)cc1	95798075	WMHJETGCEBHJCT-WEWMWRJBSA-N	474.532	3.450	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]1CO2	95889012	DTVQAHBPPDFSER-IEIRFRATSA-N	498.555	3.054	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CC3)CC[C@@H]21	95891892	HZZVVALZAORVCS-UMXIMWEHSA-N	491.588	3.165	0	1	JGAF	
C[C@@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1	95901666	ISBRQPNQXSURAN-QURKWHOCSA-N	494.588	3.314	0	1	JGAF	
COc1ccc([C@H]2CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1	101441536	PWZJJDJNMPHXPO-NBEIKUQISA-N	490.526	3.366	0	1	JGAF	
CN1C(=O)COCC12CCN(C(=O)c1cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]1)CC2	144237709	YMBHKLJLZSUONA-UHFFFAOYSA-N	497.559	3.227	0	1	JGAF	
C[C@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)nc3n21	147162277	NQFYAANUFXRFNE-INIZCTEOSA-N	459.554	3.285	0	1	JGAF	
C[C@]12C=C[C@@]3(O1)[C@H](C(=O)N(c1cccnc1)[C@H]3C(=O)NC1CCCCC1)[C@@H]2C(=O)Nc1ccccc1	169689344	TXMYXWWXHJQKGR-KDQBDHKCSA-N	486.572	3.214	0	1	JGAF	
COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](Nc3ncc(C(F)(F)F)cn3)[C@@H]2C)c1	225881562	NQMXJDGDLYCCIO-SUMWQHHRSA-N	461.448	3.190	0	1	JGAF	
C/C=C(/C)C(=O)O[C@H]1C[C@]2(C)O[C@@H]2[C@H](OC(=O)/C(C)=C/C)[C@]2(C)[C@@H](O)C[C@@](O)(C(C)C)[C@H]12	238759706	UOXMDDHNODVBCV-IXSBSBLFSA-N	450.572	3.078	0	1	JGAF	
C[C@H](O[P@](=O)(O)[C@H](CCc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O	253636474	MEDACFPWUJRLOU-IOMROCGXSA-N	488.477	3.041	0	1	JGAF	
C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cccc(S(N)(=O)=O)c3[nH]2)C[C@@H](C)O1	586970344	XJCHLGDTTHOJAU-OKILXGFUSA-N	484.607	3.059	0	1	JGAF	
Cn1ncc(I)c1C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587655426	GZKCPFWEJMMPJP-UHFFFAOYSA-N	492.223	3.368	0	1	JGAF	
CN(C)c1ccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)cc1	653847665	UBHGJJDCAJQFBE-UHFFFAOYSA-N	461.614	3.442	0	1	JGAF	
CC(C)(C)[C@@]1(Cn2ncc(NC3CC3)c(Br)c2=O)NCCc2c(C(=O)O)cccc21	963130987	LYUWYNXBVJBCTF-QFIPXVFZSA-N	475.387	3.366	0	1	JGAF	
Cc1cc2c(cc1O)[C@@]1(CCC(c3ccc(S(C)(=O)=O)cc3)=C1Br)N[C@H](C(=O)O)C2	963525497	NFCCIEXXCGHFHA-PGRDOPGGSA-N	492.391	3.498	0	1	JGAF	
CC(=O)N1CCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2[C@H](C)O)C(=O)C1(C)C	1772656603	LNYXAHOQVJSZRC-LBPRGKRZSA-N	490.486	3.024	0	1	JGAF	
Nc1ncnn2c(-c3cccc(C(=O)N4CCCC4)c3)cc(-c3ccnn3C3CCOCC3)c12	1857534180	DASNIEKWQBUZOO-UHFFFAOYSA-N	457.538	3.430	0	1	JGAF	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)c1nccs1)C(C)C	1857556475	BNOMUHJHQDWTGE-BBWFWOEESA-N	480.631	3.007	0	1	JGAF	
CC1=CCC[C@]2(C)CC[C@@H](C(C)(C)O[C@H]3O[C@H](COC(=O)CC(C)C)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]12	2356596372	HFJKFNGFKCNMEQ-ALZFYGEASA-N	468.631	3.341	0	1	JGAF	
CCC[C@H](C(=O)NCCC(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N	6501467	IRVKPWHTOVUXQK-MRXNPFEDSA-N	480.034	3.451	0	3	JGAF	
O=C(Nc1ccc(-c2cn3c(O)c4ncn(COCCO)c4nc3n2)cc1)Oc1ccccc1	3626342	GEYSQEKFTVQADI-UHFFFAOYSA-N	460.450	3.029	0	1	JGAF	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](NC(=O)OC(C)(C)C)[C@H](C)CC	29416103	YQURZTPILKYJCN-BGSOWLKRSA-N	475.671	3.177	0	1	JGAF	
Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CO2	43203532	WAYOWHQFYFTAPH-UHFFFAOYSA-N	453.474	3.002	0	1	JGAF	
CC(C)(CC(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)NC(=O)c1cccc(C(N)=O)c1	68121018	YHZJYBKWXXASIG-SANMLTNESA-N	486.012	3.484	0	1	JGAF	
COC(=O)C[C@@H]1CC(c2ccc(OC(=O)C[C@H]3CC(c4ccc(OC)cc4)=NO3)cc2)=NO1	82153952	LLBRDNBTONKYLP-VQTJNVASSA-N	452.463	3.240	0	1	JGAF	
CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2c2nc(-c3ccc(C)c(C)c3)cs2)CC1	82194362	VPXDPXVMTCBTRJ-CTNGQTDRSA-N	472.611	3.104	0	1	JGAF	
Cc1ccc(NC(=O)c2cncs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O	84653221	WCCAEYPMNBWANP-UHFFFAOYSA-N	460.563	3.155	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)Cc1cccnc1)[C@H](C)CO2	95687712	WJVCIRMMRHPCSM-XLNZFTOWSA-N	496.608	3.005	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@H]1CN(C)C(=O)c1ccccc1F	95702907	AMJTYZNQZKKTKK-XFAGBWLFSA-N	492.551	3.275	0	1	JGAF	
COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)C(C)(C)C(=O)NC3CCCC3)n2)cc1OC	95755367	SNBQAWUCXXJMPY-UHFFFAOYSA-N	498.628	3.356	0	1	JGAF	
C[C@@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1)c1ccccc1	95885636	ZKOFYXRBCVEMOR-XNQICQOHSA-N	467.566	3.095	0	1	JGAF	
CO[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN(C(=O)Nc1ccccc1F)[C@@H](C)CO	95898919	DYSXQKGXYVAXRN-JLHGSKIFSA-N	499.580	3.151	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NCCc1ccccc1	95901747	XBPCNRNKOXKUQA-GUAAGHCTSA-N	464.562	3.169	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CN(c1ncc(OCc3ccc(S(C)(=O)=O)cc3)cn1)C2	101677700	WZLWVBSNBCURMT-ROUUACIJSA-N	474.583	3.047	0	1	JGAF	
C[C@H](N)C(=O)Nc1cccc(Sc2cnc(N3CCN(C)CC3)nc2OCc2ccccc2)c1	103254949	HGVSBOBCHXUIDR-SFHVURJKSA-N	478.622	3.244	0	1	JGAF	
CC(=O)CCn1nc(-c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OC[C@@H]3C)oc1=S	103289754	FECLVBOEJWWJHZ-ZDUSSCGKSA-N	487.557	3.011	0	1	JGAF	
C[C@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4cnc5c(cnn5C5CCOCC5)c4)nc3n21	148487321	HHBAYTAFBOSZPX-AWEZNQCLSA-N	459.510	3.079	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)O[C@H](C)C(F)(F)F)CC[C@@H](N[C@@H]2CCOC[C@@H]2F)C1	169724576	AYBACIIUMAZHGP-FSUJNUFQSA-N	493.542	3.270	0	1	JGAF	
CC(C)[C@H]1CC(=O)N[C@H](n2nc(C3CC3)cc2NC(=O)COc2cccc3c2OC(C)(C)C3)N1	209247606	HLWQLPKABLUSIP-MZNJEOGPSA-N	467.570	3.082	0	1	JGAF	
O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(OC[C@H]3CCCCO3)ccc1-2	220193998	GSXUEMWYKVVFRW-UXHICEINSA-N	477.517	3.028	0	1	JGAF	
N[C@@H]1CCCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2F)C1	261080402	BPEKZRXHJUFHAM-OCCSQVGLSA-N	452.939	3.223	0	1	JGAF	
COC(=O)[C@@H]1CC[C@]2(CN1C(=O)OCc1ccccc1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587436512	RYQZJJQBILOJAJ-HHJKRLRDSA-N	451.475	3.156	0	1	JGAF	
Cn1c(SCCCN2C[C@@H]3CCN(c4c(F)cccc4F)[C@H]3C2)nnc1-c1cnccn1	653740495	XDPJGUWWXSDVTP-KXBFYZLASA-N	457.554	3.243	0	1	JGAF	
CN(C)CCCNC(=O)c1cc([C@@]2(c3ccccc3)NC[C@H]3CC(=O)N(C)c4cccc2c43)c[nH]1	963020991	ITIUKYONUUPHQP-WHLCRQNOSA-N	471.605	3.041	0	1	JGAF	
CC[C@]1([C@H](N=O)C(=O)OC)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12	963796781	UPPNIWCSDQNMGD-ZEQKJWHPSA-N	493.516	3.366	0	1	JGAF	
O=C(NCCCCN1C(=O)[C@@H]2C[C@@H]3COC[C@@]32c2ccc(Cl)cc21)N1Cc2ccncc2C1	1772586944	SISANVSVTAAEDU-QLWBXOBMSA-N	466.969	3.491	0	1	JGAF	
Oc1nc(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2cc(C3CC3)ccc2s1	1772593010	ZZIDZJFCPQTNFV-MRXNPFEDSA-N	452.584	3.337	0	1	JGAF	
COc1ccc(CNc2nc(N3C[C@@H]4C[C@H]4[C@@H]3CO)ncc2C(=O)NCc2ccccc2)cc1Cl	1772657430	QTUWHCRYSKMASA-JQVVWYNYSA-N	493.995	3.498	0	1	JGAF	
O=C(CCN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1nc(-c2ccccc2)cs1	1857559583	CDTAJOUYHVCIKP-UHFFFAOYSA-N	456.593	3.145	0	1	JGAF	
CN1C[C@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(C)c3c2)CCC1=O	1857589943	PYJVKKCSZPEEPQ-JOCHJYFZSA-N	468.557	3.208	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@@](O)([C@@H](C)O)[C@@]12C	2356436373	JZKGJYPKQLGWPM-WCBRACLESA-N	450.616	3.105	0	1	JGAF	
CSCC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)NC1CCCC1	2356833146	IEXUXOIBTHSUPN-KCRKSLTMSA-N	495.711	3.309	0	1	JGAF	
Cc1ccc2c(c1)N(CC(=O)N(Cc1ccc3c(c1)OCO3)C[C@H]1CCCO1)C(=O)[C@@H](C)O2	1362260	YJPHIGLAALIBEN-IEBWSBKVSA-N	452.507	3.045	0	3	JGAF	
COc1cccc(C(=O)c2cn(CC(=O)NCCc3ccccc3)c3nc(C)ccc3c2=O)c1	8599202	PYLSVRHOZMPORL-UHFFFAOYSA-N	455.514	3.303	0	1	JGAF	
COc1cccc(CN2C(=O)N[C@@](C)(C3CCN(Cc4cccc(O)c4)CC3)C2=O)c1OC	11996028	SNFMUFCJXKQHBU-VWLOTQADSA-N	453.539	3.132	0	1	JGAF	
Cc1cc(-c2nc3ccccc3c(=O)[nH]2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1	12727320	HDFFANIWFPCSPO-UHFFFAOYSA-N	464.547	3.019	0	1	JGAF	
C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)c1ccc(F)c(Cl)c1	13473187	RGXLACNAIYMYPT-VPYKKDPVSA-N	474.924	3.050	0	1	JGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CC(=O)N(Cc2ccccc2)CC1=O)OCc1ccccc1	13819398	KYIOYAKHUFJXLN-RPBOFIJWSA-N	499.567	3.011	0	1	JGAF	
COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3ccccn3)c2=O)cc1	25424002	LWJHWJZHACTQLV-SJORKVTESA-N	459.506	3.155	0	1	JGAF	biogenic
O=C(O)CCC(=O)N/C(=C\c1ccc(Oc2ccccc2I)cc1)C(=O)O	28477617	XDKQTRIIZQKNSG-PTNGSMBKSA-N	481.242	3.490	0	1	JGAF	
OC[C@H]1O[C@@H](n2c(SCc3ccc(F)cc3)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O	32138363	XPZYWUGZNSLCHK-BRSBDYLESA-N	459.326	3.386	0	1	JGAF	
O=C(/N=c1/[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)OC[C@H]1CCOC1	34638056	SHHOMSKRFMZGKQ-HMILPKGGSA-N	498.539	3.419	0	1	JGAF	
CCN1C(=O)N(C[C@H](O)CN2CCN(c3ccccc3)CC2)C(c2ccccc2)(c2ccccc2)C1=O	40940103	KEVJBBXIIAWSNU-HHHXNRCGSA-N	498.627	3.397	0	1	JGAF	
O[C@@](CN(Cc1cn(Cc2ccccc2Cl)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F	64510448	IAZNKUHROYZJKV-DEOSSOPVSA-N	499.953	3.402	0	1	JGAF	
COc1ccc2[nH]c(C(=O)NCC[C@H](F)CN3CCN(c4ccccc4OC)CC3)cc2c1	71317894	XUBVWPDKERMCAP-IBGZPJMESA-N	454.546	3.465	0	1	JGAF	
COc1ccc(Oc2nc(NCc3ccc(Br)cc3)nc(N(C)CCO)n2)cc1	82066455	LILHCYMVLHOOLH-UHFFFAOYSA-N	460.332	3.476	0	1	JGAF	
O=C(N[C@@H]1CCCCNC1=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1	82081204	JHCRQKZLUGHKFH-NVXWUHKLSA-N	460.987	3.101	0	1	JGAF	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1cc(F)cc(F)c1)C3	82196327	BZGWTJRPJUNTJS-UHFFFAOYSA-N	484.425	3.343	0	1	JGAF	
CC(C)[C@H]1Cn2c(c(NC(=O)c3ccncc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1	82206869	BOFMXUQQSWCKKN-QGZVFWFLSA-N	474.348	3.463	0	1	JGAF	
CS(=O)(=O)N1CC=C(c2cc3c(cn2)O[C@@H](C2CCN(c4ncc(C5CC5)cn4)CC2)C3)CC1	95563264	GPHDDBOESAIKHK-HSZRJFAPSA-N	481.622	3.018	0	1	JGAF	
C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C)cn4)c3)c3c(N)ncnc32)C1	95578749	JVZURTTYRACEAM-LJQANCHMSA-N	482.548	3.381	0	1	JGAF	
O=C(NC1Cc2ccccc2C1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1CC1CC1	95865178	PHOOWRBANIDAQI-KGKLHAENSA-N	499.655	3.463	0	1	JGAF	
C[C@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1)c1ccccc1	95885635	ZKOFYXRBCVEMOR-PKBMHHEFSA-N	467.566	3.095	0	1	JGAF	
C[C@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cc(F)ccc2F)O1)c1ccccc1	95887107	DQNXWMIBEYQZGI-LOPJVJKJSA-N	474.548	3.342	0	1	JGAF	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)[C@@H](OC=O)C[C@@]32O)C1	118930077	BKUDPOIYONFVMG-QWAROOGFSA-N	460.567	3.327	0	1	JGAF	
CN(C(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)C1CCN(C(=O)OC(C)(C)C)CC1	140471120	SLYAYAIYMDXIMA-UHFFFAOYSA-N	499.587	3.329	0	1	JGAF	
COc1ccc(Oc2nc3ccccc3nc2C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1F	143248626	PUJUAZNZOCBTKQ-UHFFFAOYSA-N	468.466	3.470	0	1	JGAF	
C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)[C@@H]2C[C@@H]2[C@]23C[C@@H]4C[C@@H](O[C@@]4(C)C2)[C@H]13	169293521	FFEGNHIPMUDAMB-DGOVZVRHSA-N	455.507	3.314	0	1	JGAF	
CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)c(OCC(=O)O)c3)[C@H](C)C2)cc1	202416880	JNDJOXNHCLOHIB-MRXNPFEDSA-N	482.986	3.490	0	1	JGAF	
CNc1nc(-c2nc3ccc(N4CCN(C)CC4)cc3n2Cc2ccccc2)cn2c(C)nnc12	209382319	JLUUVUUYIXBDCG-UHFFFAOYSA-N	467.581	3.291	0	1	JGAF	
CN1CC(n2cnc3ccc(-c4ccnc(NC[C@@H](O)CN5CCc6ccccc6C5)c4)cc32)C1	219749697	AVNKDRZQNIMPQR-RUZDIDTESA-N	468.605	3.416	0	1	JGAF	
CC(C)C[C@H](O[P@](=O)(O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O	253633944	KUUHEZDFPLMXFM-YTQUADARSA-N	486.502	3.491	0	1	JGAF	
CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(CCCCN4CCN(c5ccccc5)CC4)C(=O)[C@H]31)[C@H](C)C2	253667707	RAMUXFACRQWRIT-ULVXDUNQSA-N	479.621	3.108	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)cc1	299883457	RJUYIGFHPGSREW-TUNNFDKTSA-N	472.948	3.422	0	1	JGAF	
Cc1ccc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1C	586938370	WZADVNHMTMMZQG-IBGZPJMESA-N	465.579	3.294	0	1	JGAF	
COc1cc(/C=C\c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)ccc1Br	586977982	UVDXLKDYCXHAEY-CLTKARDFSA-N	485.382	3.255	0	1	JGAF	
CCN1C(=O)C[C@@H](c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)[C@@H]1c1ccccc1Cl	587062421	VSLPHKIZJTVCCS-VGSWGCGISA-N	488.997	3.314	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H]1OC(C)(C)O[C@@H]1CO[C@]21COC(C)(C)O1	587837177	DCIWHIPPILFBPD-HWBREMRASA-N	472.351	3.347	0	1	JGAF	
CCN1CCC[C@@H]1CNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccccc1F	618005472	FLRUFVDCQWYYCK-XRJVTAMDSA-N	469.557	3.354	0	1	JGAF	
COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCCC5)nc4)CC3)o2)cc1	653739295	WMIIORUTVBCZSD-UHFFFAOYSA-N	463.538	3.420	0	1	JGAF	
O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2ccccc2OCCN2CCOCC2)N1	962695990	FDJYFQPXFCDPSV-FPOVZHCZSA-N	468.447	3.244	0	1	JGAF	
CS(=O)(=O)C1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1	1772578900	XYCSIKBESLTOLI-UHFFFAOYSA-N	451.426	3.310	0	1	JGAF	
C[C@@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2cccc(OCC(F)(F)F)c2)no1	1772638372	QSGYHXIUNUAHLH-JMSVASOKSA-N	494.430	3.347	0	1	JGAF	
CC(C)OC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=N[C@]1(C)c1ccc(F)cc1	1857534891	AVQSISIIBKEIOS-HSZRJFAPSA-N	458.559	3.085	0	1	JGAF	
COc1ccc(C(=O)N2C[C@H]3COCCN3C3(CN(Cc4ccc(OC(F)(F)F)cc4)C3)C2)cc1	2356288920	MTLVWIQMTYJIPI-FQEVSTJZSA-N	491.510	3.005	0	1	JGAF	
C[C@@H](CO)CC[C@@H](O)[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356346502	SJLLAOHWHAIKHM-XALWNTHASA-N	450.660	3.274	0	1	JGAF	
CC[C@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	4034534	VGVBIXXFDSOSQR-RMXXQMJXSA-N	495.620	3.278	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NCCOCCO	4152101	IMNDPLXFMQSHME-TZIWHRDSSA-N	495.345	3.204	0	1	JGAF	
CN1CCN(CC(=O)N2CCC3(N(C)C)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1	40954505	DAXDJUTYKJBGPM-PSIMNDKQSA-N	460.666	3.497	0	1	JGAF	
NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@H](Nc4ncccc4C(F)(F)F)C1)[C@H](C3)C2	64746237	SBCGRJJTBCEEND-VNMHMDFRSA-N	452.477	3.403	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1	71318329	FEAQKOJMPVAIBR-UHFFFAOYSA-N	491.545	3.136	0	1	JGAF	in-vitro
O=C(NCCc1ccccc1F)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	82197896	IVNLIGORTNOJRF-RDGATRHJSA-N	476.552	3.207	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)/C=C/c2ccccc2OCC)C1	82198432	MYWCDGYQOUFUJN-UHPDGPJGSA-N	460.615	3.408	0	1	JGAF	
CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)[C@@H](c2ccccc2)CN3)cc1	82209783	WABFMXKYMJXLNB-HSZRJFAPSA-N	469.545	3.479	0	1	JGAF	
CC(C)(C)OC(=O)N1O[C@H]2CC[C@@H]1C21CCN(c2ccc(N3C[C@H](CO)OC3=O)cc2F)CC1	84669981	BXGPPUCJBRBVOG-AHRSYUTCSA-N	477.533	3.443	0	1	JGAF	
COc1ccc([C@H]2SCC(=O)N2NC(=O)c2cc(Br)c(Br)n2C)cc1	95557884	SDCOEVUWDFWQNK-MRXNPFEDSA-N	489.189	3.478	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95687700	AKGRYRXGPVSFRJ-LLJLJFOGSA-N	467.566	3.291	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2ccccc2C(=O)O)C[C@H]1C	95689008	WQHRELCCFAZVAH-FUMQJTLXSA-N	497.592	3.349	0	1	JGAF	
CCCNC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H]1C	95693273	JIFPRSYXXRNMQX-IXFSTUDKSA-N	488.629	3.351	0	1	JGAF	
CCC(=O)N1Cc2cc(C(=O)N3CCN(C)CC3)nc(-c3cccc(-c4cccnc4)c3)c2[C@@H]1CCO	95793486	HQXRCGIIQGZURU-VWLOTQADSA-N	499.615	3.374	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccn1	95899717	JBEOXSBPJWFIDP-FWSIMYTDSA-N	488.544	3.427	0	1	JGAF	
CC(=O)Nc1nc(C)c(S(=O)(=O)N(C)[C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)s1	101403158	BRLHTCYEDPONCO-DKSSEZFCSA-N	486.610	3.437	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1C(=O)OCC(=O)N1c2ccccc2C[C@@H]1C	101474183	RNBFWIAQXHEEHD-IJTFOQMSSA-N	470.522	3.241	0	1	JGAF	
O=C(c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1)N1CC(Oc2cccnc2)C1	114867053	KYRROGZKWQXONT-UHFFFAOYSA-N	483.572	3.491	0	1	JGAF	
O=c1[nH]nc(Cc2ccc(-c3ccc(Cc4n[nH]c(=O)c5c4CCCC5)cn3)nc2)c2c1CCCC2	168965971	IWAKKXXCZUEQCF-UHFFFAOYSA-N	480.572	3.249	0	1	JGAF	
COC(=O)CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21	204660754	VTGDXEOYAHUUHD-MZLICYQSSA-N	496.435	3.155	0	1	JGAF	
CC[C@@](O)(c1nnnn1Cc1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1)C(F)(F)F	221607441	WUDOPQXWPIFCFE-OAQYLSRUSA-N	474.418	3.335	0	1	JGAF	
C[C@H](O)[C@H]1CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O[C@@H]5C[C@H](O)[C@H](O)[C@@H](C)O5)CC[C@]4(C)[C@@H]3CC[C@]12C	255255293	OONXNTUZEDPBLV-PMZRXMJMSA-N	464.643	3.303	0	1	JGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cccc(F)c3[nH]2)cc1	586933082	JMTLTJUVGFRVPP-UHFFFAOYSA-N	452.467	3.446	0	1	JGAF	
CCCn1c(N)c([C@]2(C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)nc1=O	587710903	VEWAHCSSEIUSJV-WNWIJWBNSA-N	479.272	3.183	0	1	JGAF	
COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCNc1ncccn1	1772632982	XOBOUTUWVDTHMU-UHFFFAOYSA-N	455.588	3.248	0	1	JGAF	
C[C@@H](c1ccc(Cl)cc1)n1nnc2c1NC(=O)C[C@]21C(=O)N(CCO)c2ccc(Cl)cc21	1857611248	AWDNPYQGLOQJDB-AMXDTQDGSA-N	472.332	3.161	0	1	JGAF	
Cn1cnc(S(=O)(=O)N2C[C@H](Nc3ccnc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)c1	1857634361	NMIPKLPHFIEJBL-IRXDYDNUSA-N	469.464	3.242	0	1	JGAF	
C[C@@H](CCC[C@@H](C)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356520212	FBWIHYMJXKTMIF-FXTJZKLKSA-N	466.659	3.446	0	1	JGAF	
COc1ccc(CCNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc1OC	790688	RHCFXXTYVCDDEX-GGAORHGYSA-N	496.608	3.033	0	1	JGAF	
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)c21	3654973	LYHTWAKYYOOXEY-UHFFFAOYSA-N	492.439	3.301	0	1	JGAF	
C/C=C(\C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@@H]2C[C@H]2CC[C@@H](OC(=O)/C=C/[S@](C)=O)[C@@H](C)[C@@]21C	13486214	VIUDBOBKMBZVGZ-SVEKFXDRSA-N	464.580	3.366	0	1	JGAF	in-man
COC(=O)c1ccc([C@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C[C@@H]2N)cc1	27416086	HBBAOZAAZGNXAA-APWZRJJASA-N	483.471	3.031	0	1	JGAF	
Cc1ccc(O)cc1Nc1cc(OCCN2CCN(C)CC2)nc(-n2cnc3ccccc32)n1	36187677	MOVGDCRHBYCORJ-UHFFFAOYSA-N	459.554	3.199	0	1	JGAF	
O=C1C2=C(C(=O)N1CCCSC1=NCCN1)n1ccc3cccc(c31)[C@@H]1Cc3ccccc3N21	40421807	KCTDSUFNGUGTOM-FQEVSTJZSA-N	469.570	3.379	0	1	JGAF	
Cc1cccc(N2CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c3cc(-c4ccccc4)ccn3)CC2)c1	45390548	CUVJRDQJQOQWHX-DEOSSOPVSA-N	486.572	3.369	0	1	JGAF	
CCCC[C@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C2(N)CCN(C(C)=O)CC2)nn1	70463248	JNPZZEXWQFKRBU-MRXNPFEDSA-N	485.482	3.010	0	1	JGAF	
COc1ccc(Oc2nc(NCC(C)(C)CO)nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1	82066687	HCBDKGFDTBZVGN-UHFFFAOYSA-N	488.589	3.160	0	1	JGAF	
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1	84604668	AZRVSANIIWCDJQ-UHFFFAOYSA-N	458.488	3.347	0	1	JGAF	
CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1CN2c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1	84671737	ZCTCHPPRMRIPMY-ROUUACIJSA-N	474.583	3.047	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CC1CC1)CC31CN(Cc2ccncc2)C1	95661507	BUWFSNNSDIMSNN-QHCPKHFHSA-N	460.578	3.011	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C)[C@@H](C)CO2	95690953	IASRPSUKVFSJOB-XFAGBWLFSA-N	469.582	3.383	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1ccccn1)[C@@H](C)CO2	95692760	ZTXXWNNQGVNFQF-JXQFQVJHSA-N	496.608	3.467	0	1	JGAF	
CCC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NCc3ccc(Oc4ccccc4)cc3)CC[C@@H]21	95886924	KQYBQJLCTNVZAB-WAABAYLZSA-N	482.577	3.031	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccn1	95901367	NEIYJWUOHWDBGR-GRTAZNFBSA-N	494.592	3.237	0	1	JGAF	
O=S(=O)(N[C@@H]1CC[C@@H](CCn2cc(-c3ccccc3F)nn2)O[C@H]1CO)c1ccc(Cl)cc1	95905345	PQKIHNOMMVECTF-AQKFKSFVSA-N	494.976	3.015	0	1	JGAF	
CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)[C@@H]1C(=O)N1CCC[C@H]1c1n[nH]c(=O)n1C	169722984	KGNBDBIUEDDJPG-CGTJXYLNSA-N	474.352	3.287	0	1	JGAF	
CCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)OCc2ccccc2)C(C)C)cc1N	299861896	MCENDTVOICFENC-UGKGYDQZSA-N	454.571	3.223	0	1	JGAF	
COc1nc(OC)c(OC)c([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1I	587385287	CESFMFQMZZSJQJ-LBPRGKRZSA-N	470.263	3.309	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ncnc2c1c(Br)nn2C	587867221	VEDNFGBHJXFRMP-UHFFFAOYSA-N	454.210	3.401	0	1	JGAF	
CCOC(=O)C(=O)C[C@]1(C(C)C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N	963144412	MUUQOGROYOMXJJ-SANMLTNESA-N	468.550	3.358	0	1	JGAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(CCC(=O)O)c1ccn(S(=O)(=O)c2ccccc2)c1	963632052	FDVRNBKPLJSJJR-NSYGIPOTSA-N	484.574	3.385	0	1	JGAF	
Cc1cccc2c1[C@@]1(CC2)NC(=O)c2c3c(c(O)c(=O)n21)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3	1772572416	ZFYXCOVZTTXQDH-SANMLTNESA-N	493.922	3.244	0	1	JGAF	
O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1cccs1)C2	1857548396	FYMSRNVGXAVFQT-FQEVSTJZSA-N	481.643	3.157	0	1	JGAF	
CCn1cnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCO)c3c2)n1	1857617427	XBLPLOINCHYYRE-UHFFFAOYSA-N	482.544	3.177	0	1	JGAF	
CC(=O)O[C@H](C[C@@H](O)C(C)(C)O)C(C)=CCOc1ccc(CCNC(=O)c2ccccc2)cc1	2356337986	JUYRJOFZJVQKKJ-JWQCQUIFSA-N	469.578	3.438	0	1	JGAF	
CC1(C)C(=O)[C@@H]2C[C@@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@](C)(C2=O)[C@H]1CC(=O)O	100067704	UKTUQKGXNWDYAI-PJYMFEGPSA-N	470.518	3.246	0	3	JGAF	in-vitro
O=C1CCc2cc(S(=O)(=O)N[C@@H](C(=O)Nc3ccccc3F)c3ccccc3)ccc2N1	9610561	RCJSVXIWOVSOMD-JOCHJYFZSA-N	453.495	3.369	0	1	JGAF	
COc1cccc2c1CC[C@H]1CN(CCn3c(O)nc4c(sc5c(OC)ccnc54)c3=O)C[C@@H]21	13807909	ZAUUICAVAPQWTA-WMLDXEAASA-N	478.574	3.391	0	1	JGAF	
C[C@H](C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21	28824927	IRDXXXQQURUGJA-PXAZEXFGSA-N	469.410	3.437	0	1	JGAF	
Cc1cc(NC(=O)NCCN2CC[C@@H](NS(=O)(=O)c3ccccc3Cl)C2)c2ccccc2n1	38390637	QJBQEYMBHRFNCU-QGZVFWFLSA-N	488.013	3.371	0	1	JGAF	
COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(CN5CCCC5)CC4)cc2)CC3)cc1	38943760	VBJSHBLQAGYOJN-UHFFFAOYSA-N	485.588	3.310	0	1	JGAF	
CCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2ccc(CN3CCCNCC3)cc12	58541485	RXHUFXCFUQIMQG-UHFFFAOYSA-N	469.607	3.124	0	1	JGAF	
CCOc1cc2cc(-c3c(C)nc(NCC(C)(C)C)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2c(C)n1	84690702	HAWRDNQPJNXPQB-ZYOFANERSA-N	499.612	3.273	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95701308	JGCJXAFJFRIGQK-KGVIQGDOSA-N	479.643	3.072	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95726817	JHXVNTAKRXRJDO-YDHSSHFGSA-N	493.670	3.462	0	1	JGAF	
CN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2F)[C@H]1CO	95878216	UXAQNDWJUKQTIH-IRWQIABSSA-N	455.349	3.151	0	1	JGAF	
COc1cccc(NC(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NC(C)=O)cc4C(=O)N3C)O2)c1	95888374	SHORXKAHAPWGHI-WPYKKVEZSA-N	467.522	3.063	0	1	JGAF	
O=c1cc(-c2ccnc(NC3CCOCC3)n2)c(F)cn1[C@@H](CO)c1ccc(Cl)c(F)c1	144798585	FDLYAVNIMZVGOU-FQEVSTJZSA-N	462.884	3.410	0	1	JGAF	
CN(CCOc1cc(-c2cnn(C)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2)C(=O)C(C)(C)O	144869362	KLBXVLVXMBVUGX-DEOSSOPVSA-N	489.494	3.474	0	1	JGAF	
O=C(OC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C1)c1ccccn1	169264853	XGEFTTJYKCNMSU-UHFFFAOYSA-N	488.525	3.112	0	1	JGAF	
Cc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3N3CC[C@@H](N)CC(F)(F)C3)c(N)s2)c1	169699345	ONQRCCQTRXWVFT-GFCCVEGCSA-N	479.532	3.388	0	1	JGAF	
Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)N3CCn4ccnc4C3)[nH]c12	205653734	YCYJQFAFLNJCIN-UHFFFAOYSA-N	453.510	3.263	0	1	JGAF	
CCOc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)c(F)c3)CC2)nc1	208805266	VOYLJMOAUMQLCT-AZUAARDMSA-N	463.575	3.487	0	1	JGAF	
CC(=O)[C@](O)(C(C)C)[C@H]1OC(=O)[C@@H]2[C@H]1O[C@H]1C=C3C4=C([C@@H](O)C[C@]3(C)[C@@H]21)[C@@]1(C)CCC(=O)C[C@@H]1CC4	255259690	PPVRVPDJLWAGFQ-ZPXHQJPVSA-N	498.616	3.065	0	1	JGAF	
CCn1c(Nc2ccncc2F)nc2c([C@H]3CCCN(C(=O)C(C)(C)CO)C3)csc2c1=O	299819979	DVOSPTOWEQEYQB-AWEZNQCLSA-N	473.574	3.480	0	1	JGAF	
Cn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21	299858086	GEKYNTRKYSTSLA-UHFFFAOYSA-N	489.511	3.125	0	1	JGAF	
COC(=O)[C@]1(CN2C(=O)c3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587338441	CLQGGVJPHATQPB-QFQXNSOFSA-N	475.428	3.098	0	1	JGAF	
O=C1C[C@](C[C@H]2NCCC[C@H]2O)(Cn2cnc3ccccc3c2=O)Oc2c1ccc1c2CCCC1	587524186	KODVISPXEYWYJO-PRVBGKCFSA-N	473.573	3.183	0	1	JGAF	
Cn1c(SCCCN2C[C@@H]3[C@H](CCN3c3c(F)cc(F)cc3F)C2)nnc1-c1cnccn1	653740420	CLYNVSXWCAGMQB-AUUYWEPGSA-N	475.544	3.382	0	1	JGAF	
C[C@@H]1Oc2ccc([C@]3(C)c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)cc2NC1=O	963138536	HYYWTHQDDYGDKI-CBWKGKSXSA-N	459.524	3.372	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)C[C@H]1c1ccc(F)s1	1772585628	FFIGBVGCGVEXLG-LBPRGKRZSA-N	481.493	3.109	0	1	JGAF	
O=C(COc1c(OCc2ccccc2)cc2oc(-c3ccccc3)cc(=O)c2c1O)NCCO	1857767166	KGUSZLZVSJEIGN-UHFFFAOYSA-N	461.470	3.232	0	1	JGAF	
CO[C@H]1C[C@@H](C(=O)NCc2ccc3c(=N)[nH]ccc3c2)N(C(=O)[C@@H](CC(C)C)NC2CCCCC2)C1	1911584109	VIRPQKXERXVOHO-CAOCKLPOSA-N	495.668	3.216	0	1	JGAF	
CC[C@]1(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccccc3)N21	61944609	ZBKFDDCXQZUPLP-SBZFUYPRSA-N	477.586	3.097	0	3	JGAF	
O=C(Nc1ccc(Br)cc1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	8595390	MNEIDXPHKPHOAG-UHFFFAOYSA-N	481.397	3.493	0	1	JGAF	
COc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccc(F)cc3)N[C@@](Cc3ccccc3)(C(=O)O)[C@@H]2C1=O	9598130	UJLNTOMQKVXDSD-QSGNWFJVSA-N	474.488	3.351	0	1	JGAF	
COc1cc(OC)cc([C@@H]2Cc3cnc(N(CCCO)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1	13647879	UBJYKWVJLNRETQ-NRFANRHFSA-N	497.596	3.302	0	1	JGAF	
COc1ccc(C(=O)[C@@H](C)CN2CCN(C[C@@H](c3ccc(F)cc3)N3CCN(C)CC3)CC2)cc1	22928019	CKEIRBOFTQTRAE-CUNXSJBXSA-N	482.644	3.259	0	1	JGAF	
CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)CCC[C@@H]1C	33943486	VZTPJIRCIWXVRL-RRJTYGCYSA-N	481.611	3.146	0	1	JGAF	
CN1CCC2(CCN(C(=O)CCNC(=O)c3nc4ccccc4n3Cc3ccccc3)CC2)C1	40938504	NEBCXDAIFKXQPK-UHFFFAOYSA-N	459.594	3.149	0	1	JGAF	
O=C(O)COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccco2)C2=C(N=3)c3ccccc3CC2)c1	49069738	SLWFEMLMFGRIMJ-GLSAMTQTSA-N	484.533	3.375	0	1	JGAF	
COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1SCCC(=O)N(C)C)NC2	58569494	SKSMFVZCCJUUTA-JOCHJYFZSA-N	479.606	3.309	0	1	JGAF	
CC(=O)O[C@H]1[C@H]([C@H]2CC[C@H]3C(C)(C)CCC[C@@]32C)[C@H]2[C@@H]3[C@@H](OC(=O)[C@@]31OC(C)=O)O[C@@H]2OC(C)=O	59268558	KSIJFDMTORKZNQ-WMCUMRPFSA-N	492.565	3.127	0	1	JGAF	
CCOC(=O)C1=CC(=C2CCC(=O)CC2)c2c(cc3c(c2OCCCO)C[C@@H](C(C)(C)O)O3)O1	85594996	QOFZNABXLRRISS-QFIPXVFZSA-N	472.534	3.258	0	1	JGAF	biogenic,in-vitro
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccncc1	95701093	KFVGLEKSFCKGES-XLNZFTOWSA-N	478.593	3.426	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1c(C)noc1C)CC31CN(CC2CC2)C1	95796631	XKSIWSGTCPACLT-NRFANRHFSA-N	479.581	3.336	0	1	JGAF	
COc1cccc(NC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)c1	95887979	PTZCLHRRZULPCZ-JCTONOIOSA-N	493.560	3.453	0	1	JGAF	
O=C1N(Cc2ccnc(N3CCOCC3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2	96173093	STTVZTQRVDUOOY-UHFFFAOYSA-N	472.593	3.271	0	1	JGAF	
COc1ccc(CCNS(=O)(=O)c2ccc(-n3cc(-c4ccccc4)nn3)cc2)cc1OC	96933864	RSOKIRQMDPRBDI-UHFFFAOYSA-N	464.547	3.473	0	1	JGAF	
COc1ccc(CN2CCN(c3ccc(CCNC[C@H](O)c4ccc(O)c(CO)c4)cc3)CC2)cc1	169351213	BQJCFOKTLIWDCH-LJAQVGFWSA-N	491.632	3.081	0	1	JGAF	
O=C(C[C@@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1	169697176	CFTKIUKLSZSRGT-BAGYTPMASA-N	458.599	3.465	0	1	JGAF	
COC(=O)c1ccnc2[nH]c([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)nc12	586978305	NUIDJXBIYVVSAG-NSHDSACASA-N	470.121	3.218	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc([C@H](C)n3ncc(I)c3C)[nH]c2c1	587182224	NFDOINNKBPHEGM-LBPRGKRZSA-N	487.367	3.360	0	1	JGAF	
CCN1C(=O)c2cc(OC)cc(OC)c2[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O	587581304	GUBBXHWUXOQEKB-LVXARBLLSA-N	475.453	3.269	0	1	JGAF	
CC[C@@]1(c2ccccc2OCC(=O)N(C)C)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962662653	IUAZWRTYCYIBQL-RRPNLBNLSA-N	461.562	3.454	0	1	JGAF	
CCCc1ccc(NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2N)cc1	1857580439	BCFYVFQRKNCPJQ-UHFFFAOYSA-N	457.556	3.368	0	1	JGAF	
CCOC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1cccc(NS(C)(=O)=O)c1	1911586503	QQYGMNMVHQBKLR-UHFFFAOYSA-N	474.539	3.081	0	1	JGAF	
CCCCN=c1[nH]c2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@H]2CC(=O)NCc1ccco1	2356466361	CALIITZYMHRZCC-XVOUKMTJSA-N	475.655	3.492	0	1	JGAF	
CC(C)NC(=O)N[C@H]1CC[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)O[C@@H]1CO	95599113	MGIGDAYWWJNGIV-XPWALMASSA-N	455.555	3.101	0	3	JGAF	
CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCN1CCOCC1	767997	DEEJRTJPVYSOFJ-GMAHTHKFSA-N	457.958	3.279	0	1	JGAF	
CC[C@H](C)N1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	13147272	VGVBIXXFDSOSQR-CFCBQXOWSA-N	495.620	3.278	0	1	JGAF	
COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](c1nnc(N3CCCC3)o1)C2	28260561	BXJMUGYXVHYICP-MRIJMHPNSA-N	476.577	3.066	0	1	JGAF	
CC(C)C[C@H](C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(N)=O)C(C)C	28459132	YRVCUCHXJNOQRM-YUMYIRISSA-N	477.646	3.162	0	1	JGAF	
CC(C)(C)c1nc(N2CCN(CCCCN3CCC(=O)CCC3=O)CC2)cc(C(F)(F)F)n1	28568190	FKDUMTZHFXGASD-UHFFFAOYSA-N	469.552	3.277	0	1	JGAF	
CN1CCN(CCCN2N=C3/C(=C/c4ccccc4)CS(=O)(=O)C[C@H]3[C@H]2c2ccccc2)CC1	34588907	GAVLJSKMZGEFOA-PHWXZADTSA-N	478.662	3.165	0	1	JGAF	
O=C(N[C@@H](CCc1ccc(O)cc1)C(=O)NC[C@H]1CC(Br)=NO1)OCc1ccccc1	70460267	FALZNZOTTOLLFQ-MOPGFXCFSA-N	490.354	3.233	0	1	JGAF	
CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1	71296479	RWFVYPSAMVBVLR-CBQOVEMMSA-N	482.440	3.385	0	1	JGAF	
CN(C)CCOCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1	82069159	YEHXUWLKFAPKNE-NRFANRHFSA-N	467.591	3.273	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc2OC[C@H](C)NC[C@H]1C	95687377	CMLLQIMEAREFIZ-VVBPWWLESA-N	496.029	3.234	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2OC[C@@H](C)NC[C@@H]1C	95692486	PSXVKIUCJIMJLV-DMPWYTOCSA-N	496.029	3.234	0	1	JGAF	
O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]2N1CC1CC1)N1CCCCC1	95879875	ZFNYPSXXROCDTB-VSWYDWLHSA-N	473.617	3.405	0	1	JGAF	
COc1ccc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(-c3ccccc3OC)cc2)cc1	100094477	DFNKQBAMUBNJOK-YXFZHOHLSA-N	450.560	3.499	0	1	JGAF	
O=C(CN1CCOc2ccccc21)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1	143731305	RXYWJBXHDKOPST-UHFFFAOYSA-N	460.563	3.234	0	1	JGAF	
C[C@@H](N1CCn2cc(-c3ccccc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	169339832	HRCFHTIERLILCO-MZNJEOGPSA-N	450.493	3.212	0	1	JGAF	
CCC[C@H](C(N)=O)[C@@H](CC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O	299866389	OTUPLGMOMNWEEM-AQOAWAETSA-N	488.510	3.413	0	1	JGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1[C@H](C)CC	299881020	NFXBOCCRUMWNSX-AGILITTLSA-N	486.657	3.283	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C)c(Br)cc3[nH]2)[C@@H](C)O)cc1	586939476	URGLYYKYYWSXRL-DIFFPNOSSA-N	454.346	3.043	0	1	JGAF	
O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ccccc1S(=O)(=O)N1CCOCC1	587658204	LHLGWPFIFXXPRJ-UHFFFAOYSA-N	483.496	3.352	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc(-n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)nc1	587869121	BZFPRSDNEUXGJE-UHFFFAOYSA-N	455.462	3.387	0	1	JGAF	
COc1ccccc1[C@H]1Oc2c(ccc(OC)c2OC)[C@]2(N[C@H](C(=O)O)Cc3cccc(F)c32)C1=O	962909070	VWCXOISEAUSFJS-CFESPSLPSA-N	493.487	3.397	0	1	JGAF	
COc1cc2c(cc1OC)[C@@]1(CC(=O)C[C@H](C(=O)O)C1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963777829	QCRMVIDQESGRPZ-RKOGDMNLSA-N	490.512	3.102	0	1	JGAF	
C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3cnc(OCC(C)(F)F)cn3)cs2)CO1	1772570248	HWYDXAVLRPSTHY-ADWYPQAOSA-N	484.554	3.111	0	1	JGAF	
CC(C)(O)Cc1cccc(CC(=O)Nc2cc(C(=O)c3cn(CCO)c4ccncc34)ccn2)c1	1772602961	DJJTYRRXCKXBTD-UHFFFAOYSA-N	472.545	3.149	0	1	JGAF	
C=CC(=O)Nc1cccc(-n2c(O)nc3cnc(Nc4ccc(N5CCOCC5)cc4OC)nc32)c1	1772606083	OAAMRYWOMUCGPB-UHFFFAOYSA-N	487.520	3.234	0	1	JGAF	
CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2cscn2)NC(=O)CCCCCCCCCCCNC1=O	1857552552	MLHYCOZSDSMTFO-HFMPRLQTSA-N	494.702	3.093	0	1	JGAF	
CCCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NCc4ccc(OC)cc4)cc3)c2n1	1857556904	SIZLIBXOAUTSRC-UHFFFAOYSA-N	476.537	3.280	0	1	JGAF	
OC[C@H]1[C@H](Cc2ccnc(-c3cccnc3)n2)[C@@H](NCc2ccccc2C(F)(F)F)C[C@H]1O	2356286963	BHKNFEDCEFGIJU-BLKABHOGSA-N	458.484	3.248	0	1	JGAF	
COC(=O)[C@H](C(C)C)N1CCc2nnn(CC3CCCCC3)c2-c2cc(F)ccc2S1(=O)=O	96019434	FTLUADXYJXHHSP-NRFANRHFSA-N	478.590	3.409	0	3	JGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2cc(Br)ccc2F)C1	4051169	LHCSHQLIWAGRCC-PBEJRMEISA-N	474.330	3.417	0	1	JGAF	
CC(C)N1CCCCc2cccc(c2)C[C@@](C)(N)C(=O)OCc2cc1nc(N(C)S(C)(=O)=O)c2	28824411	LDAYCXIZXXUEBP-RUZDIDTESA-N	488.654	3.032	0	1	JGAF	
COCCN1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4cncn4C)o3)C[C@H]2C(C)C)CC1	35442750	ZASMGEPUXPVEGL-FKBYEOEOSA-N	456.635	3.131	0	1	JGAF	biogenic
CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3cccs3)[C@H](O)CC[C@@H]2[C@]1(C)CO	43553894	OELSAFYGPQJQQU-BXAZWGAJSA-N	466.644	3.445	0	1	JGAF	biogenic
CCCCNC(=O)[C@H](C)C[C@@H](O)[C@H](N)C[C@@H](CNC(=O)c1cccc(OCCCOC)c1)C(C)C	71295622	MLNLAFLMEAXSGF-HECCSYQRSA-N	493.689	3.125	0	1	JGAF	
O=C(Cc1ccc(Cl)c(Cl)c1)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1	72105884	OQKDQDLBZHUFKY-NHCUHLMSSA-N	478.376	3.378	0	1	JGAF	
COc1ccc(CCN(C)c2ncc(C(=O)NCCNC(C)=O)c(-c3cccc(C)c3)n2)cc1OC	82160134	KEWRIJIPVQDEBP-UHFFFAOYSA-N	491.592	3.014	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1	82198273	SJCVANHYVBIFNT-BYIOMEFUSA-N	456.583	3.235	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)c2ccco2)C1	82198845	SOCJBADLKFLTCM-ROUUACIJSA-N	460.527	3.022	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O	82212210	KHDMABCXGMKWKC-LWSSLDFYSA-N	472.626	3.224	0	1	JGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C	82237213	RBMFGDMINHGQMS-KGVIQGDOSA-N	493.048	3.156	0	1	JGAF	
COc1cccc2cc(C(=O)N3CCN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CC3)oc12	84672499	NQGZMSIGTNYNPY-MRXNPFEDSA-N	475.467	3.103	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2ccccc2C(=O)O)C[C@@H]1C	95687120	YZVWCNZQOHIVOE-DPOKWSEZSA-N	497.592	3.349	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C)[C@H](C)CO3)c1	95687964	KASSFFCWQJULDI-GGUMNFRJSA-N	469.582	3.383	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)NC[C@@H](C)[C@H](OC)CN(C)C3=O)cc1	95690109	WEWHHSRLSBIWPH-SAHWJRBASA-N	455.555	3.041	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]1CO2	95889398	ANALSCUBHFWUSP-QQKQFIJSSA-N	477.561	3.001	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21	95892228	DSUXFTNGLXCNNP-BOUXLOLZSA-N	458.898	3.448	0	1	JGAF	
CC(C)[C@@H](NC(=O)[C@H]1CC[C@@H](N)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1	96272226	QXDGTGQXDUXRFU-CDNOPDGFSA-N	450.023	3.054	0	1	JGAF	
NC(=O)c1cc(CN2C(=O)N[C@H](CCc3ccccc3)[C@H](O)[C@@H]2Cc2ccccc2)ccc1F	98085479	BYUFDGDDUGMMBF-DSITVLBTSA-N	461.537	3.423	0	1	JGAF	
CN(C)S(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N)CC2	143035021	BROVLNRBRMEFNH-NQIIRXRSSA-N	472.438	3.368	0	1	JGAF	
O=C(c1ccc(Cl)cc1-n1nccn1)N1CCOC[C@H]1Cc1cccc(-c2ncon2)c1	205662649	IUBQIPSNLRGHJH-GOSISDBHSA-N	450.886	3.054	0	1	JGAF	
O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1C/C=C/CCOc2ccccc2-n2cnc1n2	230574655	HAHCZGVDNSYKIO-BOIVPDDZSA-N	488.939	3.496	0	1	JGAF	
Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)c(C)c2)n1	253810796	YCYIBGJERWDXNO-SAABIXHNSA-N	466.517	3.312	0	1	JGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H]5CC(=O)OC5(C)C)[nH]c4c3)cc2)CC1	586906903	GBIQVSKPPGVKRU-FQEVSTJZSA-N	461.566	3.372	0	1	JGAF	
C/C=C(/NOC/C=C/Cl)[C@@H]1C(=O)C[C@@H](C2CCOCC2)c2cc3c(O)nc(O)nc3nc21	587369238	WNLKSEUGQWWJPC-IEYWCGIXSA-N	460.918	3.180	0	1	JGAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H]1CCCN(S(=O)(=O)c2cn(CC)nc2C)C1	587872714	SFRQVDJSFYPBGC-GOSISDBHSA-N	489.573	3.354	0	1	JGAF	
O=C(O)C1=C2SCCCN2c2ccccc2[C@]12N[C@H](C(=O)O)Cc1c2cnc2ccccc12	963217950	DTZRJOAPNRZZEE-UQBPGWFLSA-N	459.527	3.330	0	1	JGAF	
C[C@@H]1CN(Cc2ccc(OC(F)(F)F)cc2)C[C@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1	1772575195	LJAXHJPWGMYUHE-RDTXWAMCSA-N	477.487	3.446	0	1	JGAF	
O=C(c1n[nH]c2c1CCN(C1COC1)C2)N1CCC(c2cc(F)cc(F)c2C(F)(F)F)CC1	1772587024	FGGJPCWPWDFBRD-UHFFFAOYSA-N	470.442	3.483	0	1	JGAF	
COc1cc(-c2cnc3cnc(-c4cccc(NS(C)(=O)=O)c4)cn23)cc(OC)c1OC	1857610748	NZWVFVHOZQGOGJ-UHFFFAOYSA-N	454.508	3.461	0	1	JGAF	
O=S(=O)(c1cc2c(=Nc3ccc(F)c(C(F)F)c3)[nH]n(C3CC3)c2cn1)N1CCOCC1	1911580765	AWGBSVHSLDQFTL-UHFFFAOYSA-N	467.473	3.029	0	1	JGAF	
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc2c1O[C@@H](CO)[C@@H](c1ccc(O)cc1)O2	2356322260	KZAXJDDGQNNFSI-LADGPHEKSA-N	464.426	3.459	0	1	JGAF	
CCC(=O)O[C@@H]1[C@H](C)C[C@@]2(O)[C@H](OC(C)=O)[C@@H](C)C=CC(C)(C)C(=O)C[C@@H](O)C(C)=C[C@H]12	2356504676	AHFHWXQKQDAWMI-PLLPOZALSA-N	450.572	3.126	0	1	JGAF	
COC1=N[C@@]23CN4CC[C@](C)(O)[C@@]14C[C@@H]2C(C)(C)[C@]1(C3)C(=O)Nc2c1ccc1c2C(=O)CC(C)(C)O1	2356522950	APFAPJLFMNNAGZ-AUCOGUPWSA-N	493.604	3.063	0	1	JGAF	
O=C(Nc1cccc2ccccc12)N[C@@H]1CO[C@H]2[C@@H](n3nnnc3Oc3ccccc3)CO[C@@H]21	2356832141	HZFTXDLQZHCWOY-MBDNFAEBSA-N	458.478	3.148	0	1	JGAF	
CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O	96901695	BUIDTHFYFGDFIE-UKWMHNODSA-N	490.556	3.248	0	3	JGAF	
O=C(Cc1cccs1)N1CCC[C@@H](c2nc3n(Cc4ccccc4Cl)[nH]nc-3c(=O)n2)C1	103959681	RGSDOQYAMVOIIH-OAHLLOKOSA-N	468.970	3.178	0	3	JGAF	
Cc1noc(C)c1CN1CCN2C=C(C(=O)Nc3cccc(OC(F)(F)F)c3)OC2=NC1=O	205212266	UYEAKTOJWIXJRB-UHFFFAOYSA-N	465.388	3.294	0	3	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@H](C)O	786224	MONQKVMSVDBRSC-IEXUWNMDSA-N	482.621	3.219	0	1	JGAF	
COc1ccc([C@H]2Oc3c(I)c(OC)cc(OC)c3C[C@@H]2O)cc1OC	3978527	VTUMIISWLFIURS-KPZWWZAWSA-N	472.275	3.363	0	1	JGAF	biogenic,in-vitro
O=C(O[C@H]1CO[C@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	14886446	OLJXZMADUXHNCS-MSZDEVHKSA-N	462.454	3.012	0	1	JGAF	
O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	29405055	LZOHGRMVIRLGGP-ZHWHHXEDSA-N	472.585	3.155	0	1	JGAF	
C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	29555507	PNHRJAUECMFZID-IDISGSTGSA-N	496.611	3.302	0	1	JGAF	
Cc1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)n1-c1cccc2cccnc12	35002932	RHNXNXDLYCDLAK-UHFFFAOYSA-N	488.982	3.156	0	1	JGAF	
COc1ccccc1N1CCN(C[C@@H](O)CN2CCC(c3ccccc3)(c3ccccc3)C2=O)CC1	45287349	IBICLESDPXEYIU-AREMUKBSSA-N	485.628	3.397	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)O[C@@H](C)C(F)(F)F)CC[C@@H](NC2CCOCC2)C1	66156919	HQHSSCVPAVNMSO-XGOKJXSNSA-N	475.552	3.322	0	1	JGAF	
C[C@H]1[C@@H](NC(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccco2)C[C@H]2C[C@@H]1C2(C)C	82142009	KEEVKJXSOWXGSP-RFLLJTPXSA-N	451.571	3.239	0	1	JGAF	
CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)ccc1OC	82208054	IAWAPZSTMMAYPG-MHFNLWBJSA-N	490.641	3.407	0	1	JGAF	
O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCc1cccc(F)c1	95676329	ORVKPQZRJOTCIB-UFYCRDLUSA-N	481.446	3.357	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccncc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95687170	YWXSVTHBRJTWKV-IMWIBFENSA-N	496.608	3.467	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95728026	GLOAZHLHGMWYCL-DNVFCKCGSA-N	489.638	3.172	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)NC1CCCCC1)O2	95867034	HFDQWPVXCVDKRO-HNWNERKASA-N	458.603	3.309	0	1	JGAF	
CO[C@@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO	95899036	BNYRIOADMGPGIR-YYDVJCTNSA-N	469.047	3.495	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1	95899239	FAIWTSPIDBOGOL-IFPZXYOKSA-N	479.577	3.452	0	1	JGAF	
CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)N2c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1	96270000	BJEUXFJYQJIXBY-HDICACEKSA-N	474.583	3.047	0	1	JGAF	
COCCOc1cccc(CN2C(=O)N(c3cnn(Cc4c(C)noc4C)c3)C(=O)C2(C)C)c1	116675949	LTAWXQLLPDKOON-UHFFFAOYSA-N	467.526	3.309	0	1	JGAF	
CC(=O)n1cc(NC(=O)N2CC[C@@H](N)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21	147913433	KUUQBCRZANHFSH-UTKZUKDTSA-N	471.920	3.344	0	1	JGAF	
Nc1ncnc(N2CCC(N)(C(=O)N[C@H](c3ccc(Cl)cc3)C(F)(F)F)CC2)c1Cl	219309121	BUXVRJFUHFVINR-CYBMUJFWSA-N	463.291	3.083	0	1	JGAF	
Cc1cc2c(-c3noc([C@@H](C)Nc4nccc(N5C(=O)OC[C@@H]5[C@@H](C)O)n4)n3)cccc2n1C	221680771	GBVOTMFBOODMEE-HBUWYVDXSA-N	463.498	3.206	0	1	JGAF	
C[C@@H]1CN(C(=O)c2cc(Cl)ccc2-n2nccn2)[C@H](Cc2cc(-n3nccn3)ccc2F)CO1	222069589	VZSCFYBYGCGNNT-DNVCBOLYSA-N	481.919	3.113	0	1	JGAF	
N[C@]1(c2ccccc2)CC[C@H](N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1	261087138	CUVUMQNQHNMFND-PEPAQOBHSA-N	474.527	3.032	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)ncc3[nH]2)C(C)C)cc1	586932708	IUOJJKWSUIJAAN-SFHVURJKSA-N	480.388	3.032	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(Cl)cc4[nH]3)cccc12	586936161	NURGWVZAHBHGBF-SFHVURJKSA-N	471.970	3.331	0	1	JGAF	
Nc1ccnc2[nH]c(-c3ccc(I)c(I)c3)nc12	587178502	CWKPYGZLFVILSX-UHFFFAOYSA-N	462.032	3.416	0	1	JGAF	
COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587579858	ADJDOJAYQXXSSY-RGUAHJAXSA-N	455.463	3.275	0	1	JGAF	
CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(-c2n[nH]c(-c3ccccc3F)n2)c1OCC	587946766	WXGKCYCXEGACMA-UHFFFAOYSA-N	474.489	3.481	0	1	JGAF	
CCN1CCC[C@@H]1CNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccccc1F	618005470	FLRUFVDCQWYYCK-QQTNTEGQSA-N	469.557	3.354	0	1	JGAF	
CCn1cc([C@@]2(CN3CCOCC3)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c(C)n1	963186427	TZYHEORWKGGOTF-FPOVZHCZSA-N	486.922	3.058	0	1	JGAF	
Cc1cc(CN(C)[C@@H](CC(=O)O)c2ccc(Cl)cc2)ccc1OCCn1c(=O)ccn(C)c1=O	1772585191	HOVIHHVVNWVPOF-NRFANRHFSA-N	485.968	3.236	0	1	JGAF	
c1cc(Nc2nc(N3CCOCC3)nc3c2ncn3C2CCCC2)ccc1CN1CCOCC1	1857642983	YQSOOYPNWTUJBB-UHFFFAOYSA-N	463.586	3.354	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1CC[C@@H]2[C@H](OC(=O)C=C(C)C)[C@]3(OC)OC(=O)C(C)=C3[C@H](O)[C@@]2(C)[C@@H]1C	2356489936	PRVPRVWGQQSUNW-RZGMQTGGSA-N	476.566	3.385	0	1	JGAF	
CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)ccc21	4034911	DHKXSCNKOCBNPU-IRXDYDNUSA-N	471.579	3.211	0	3	JGAF	
COc1ccc(OC)c([C@H]2C[C@H](c3ccc(I)cc3)Nc3nnnn32)c1	2916455	DDOOLFRGHOJEHV-HZPDHXFCSA-N	463.279	3.441	0	1	JGAF	
COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CCOCC2)cc1OC	4051362	NTEAZNDNSGJJGA-TZIWHRDSSA-N	475.339	3.417	0	1	JGAF	
O=C(NC1CCCC1)c1ccc(Cn2c(=O)c3ccccc3n(Cc3cccnc3)c2=O)cc1	4790113	FYKRFSWCWXAYLX-UHFFFAOYSA-N	454.530	3.327	0	1	JGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)[C@@H](C)c1ccccc1	13582991	XUJLDKRDJOXCGL-VJESDIAUSA-N	459.631	3.423	0	1	JGAF	
COc1cc([C@@H]2Oc3c(O)cc([C@H]4CC(=O)c5c(O)cc(O)cc5O4)cc3[C@@H]2CO)ccc1O	14709123	AQRHXQBZDLTXPO-VNJOCVIMSA-N	466.442	3.434	0	1	JGAF	endogenous,in-man
O=C(O)Cc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	28817872	GEMWAKXANLOKMS-KRWDZBQOSA-N	457.335	3.412	0	1	JGAF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)CC(N)=O)[nH]c3ccc(Br)cc23)c1	40395776	RAIITPDNSBACNY-ZDUSSCGKSA-N	492.395	3.374	0	1	JGAF	
CC(C)(O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1	40972856	UIHWUCKQDZWWKN-UHFFFAOYSA-N	453.568	3.373	0	1	JGAF	
Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NC[C@H](O)c3cccc(F)c3)nn2)CC1	45337596	GTXTVLCIXHWSIV-QHCPKHFHSA-N	462.525	3.487	0	1	JGAF	
CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(Oc3ccccc3)O[C@H]2[C@@]1(C)F	66259471	QALCKWGMECVARQ-MTKSFRBZSA-N	465.378	3.035	0	1	JGAF	
CC(=O)OCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1)c1ccc(O)cc1	70455446	QJBNGFWCOWNPGH-LOSJGSFVSA-N	476.529	3.250	0	1	JGAF	biogenic,in-vitro
CCCC[C@H](NC(=O)[C@@H](NC(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1)[C@H](C)CC)C(=O)CO	82061141	QMSSHJPLXPIHKZ-AGHHOFFYSA-N	491.629	3.092	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)[C@@H]1CCCN1C	95678943	PIMBJQHAALXIRA-LKSLQULUSA-N	493.648	3.264	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@H]1C	95687509	XOYCUMRBFCIHGV-PNCHPQGNSA-N	488.629	3.349	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1	95732101	WYZAJQOJJPDCBL-YZVOILCLSA-N	482.419	3.103	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C)O3)cc1	95850289	SUNAOXUOVNSLFK-HOOSLVGPSA-N	484.597	3.050	0	1	JGAF	
CCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1	95903136	KFOACEMMMUKWEO-PADGLLGNSA-N	457.502	3.380	0	1	JGAF	
O=C1[C@H]2[C@H]3C=C[C@@H](CCCC3)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1	100678724	LTHUIJKIRBJVAY-YHBROIRLSA-N	458.006	3.010	0	1	JGAF	
CCOCCCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(C4CCC4)c23)CC1	169285625	LUKOHGCTAYPOLI-UHFFFAOYSA-N	451.571	3.096	0	1	JGAF	
O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccccc2N2CCOCC2)CC1	205132574	QEFPMPXVTAMMDV-UHFFFAOYSA-N	455.399	3.271	0	1	JGAF	
Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)NCc3cnn(C)c3C)[nH]c12	205652685	NYKYZSXCEIJURP-UHFFFAOYSA-N	455.526	3.382	0	1	JGAF	
COC(=O)CNS(=O)(=O)c1cccc([C@@H](C)Nc2cc(-c3cccc(OC)c3)nc(C)n2)c1	205844352	ARAWKANBCDIVFL-OAHLLOKOSA-N	470.551	3.085	0	1	JGAF	
O=C(NS(=O)(=O)CCO)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F	216202973	CMTKMOZDQFZTAZ-UHFFFAOYSA-N	451.560	3.350	0	1	JGAF	
CCCS(=O)(=O)c1ccc2nc(NC(=O)c3ccc4cc5n(c4c3)CCCNC5=O)[nH]c2c1	218255529	XNXXOUHIQASTJZ-UHFFFAOYSA-N	465.535	3.087	0	1	JGAF	
COc1cc2nc(O)c3cnn(C4CCCC4)c3c2cc1C(=O)NCC(C)(C)N1CCOCC1	261173575	UIKYALZMOLEELF-UHFFFAOYSA-N	467.570	3.254	0	1	JGAF	
N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCC(c1ccccc1)c1ccccc1	653729198	BPYCTNYCWWGTQW-NSOVKSMOSA-N	484.644	3.263	0	1	JGAF	
COc1ccccc1-c1csc2nc(N3CCC[C@@H](C(N)=O)C3)nc(N3[C@H]4CC[C@H]3COC4)c12	653752895	JSEDTJAWDPAQLA-IKGGRYGDSA-N	479.606	3.436	0	1	JGAF	
C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN4CCOc5ccc(F)cc54)c3o2)CCO1	653850068	IKMGXHANXSBCRK-MRXNPFEDSA-N	481.524	3.258	0	1	JGAF	
COc1ccc(Br)cc1[C@@]1(CCC(=O)O)NCCc2ccc(C(=O)N(C)C)cc21	962933328	UJRAXPFAFHDKIT-QFIPXVFZSA-N	461.356	3.414	0	1	JGAF	
CN1C(=O)C[C@@H]2CN[C@@H](c3c4ccnc-4[nH]c(I)c3F)c3cccc1c32	963037723	VWJHUUSYOKTYQR-VVVCHXIZSA-N	462.266	3.401	0	1	JGAF	
O=C(N[C@@H]1CC(F)(F)C[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1ccccc1-n1nccn1	1772615402	YPQRRFHXHDMNBY-QWHCGFSZSA-N	453.375	3.084	0	1	JGAF	
CCCCCC[C@H](CCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	1857584654	OCHCZOJTXFITAC-DISYYVGZSA-N	476.651	3.216	0	1	JGAF	
N=C1NC(N2CCOCC2)=N[C@H](c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)N1	1857597078	QQVZEHPKOCENGR-HXUWFJFHSA-N	480.370	3.116	0	1	JGAF	
CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=C[C@H](C)[C@H](O)[C@H](C)CC=C[C@H]3[C@@H]1O	2356605520	JQLNBKBPJIXYBO-JNGYWMRZSA-N	465.590	3.102	0	1	JGAF	
CO[C@H](CC[C@H](C)[C@H](OC(=O)C[C@H](O)[C@@H](C)O)[C@H](C)C(=O)O)c1cc(O)ccc1Br	2356694320	ZMDNPAXGEYVRDA-NRIDCKAISA-N	491.375	3.023	0	1	JGAF	
C[C@H](CCC(=O)N1CCOCC1)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356770500	XFIUNRVUFRRWGB-PMOWXMTMSA-N	477.686	3.223	0	1	JGAF	
CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCn2cc3c(c2=CCC(C)C)=CC=N3)c1	2356843672	NOCXXSHXRYXDGR-JTHBVZDNSA-N	482.621	3.357	0	1	JGAF	
CCOc1ccccc1N(C(=O)CNS(=O)(=O)c1ccccc1)[C@@H](CC)C(=O)NCc1ccco1	8763134	LQXWKLZZQSVMAQ-NRFANRHFSA-N	499.589	3.085	0	3	JGAF	
COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N2CCOCC2)c(OC)c1OC	4056086	FRKWLHPBQLXHHZ-UYAOXDASSA-N	460.914	3.316	0	1	JGAF	
COC(=O)C1=C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C	13607525	FQPFAKLWYQMQER-DZQZDKHXSA-N	474.506	3.283	0	1	JGAF	
CC(C)C[C@H](N[P@@](=O)(O)Oc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	13861240	NURXNUNRGNGGAB-SFTDATJTSA-N	473.466	3.464	0	1	JGAF	
C[C@@H]1CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]12C(=O)N4	13896580	BURSJVCDMSDLOC-XRMBAIJNSA-N	463.578	3.339	0	1	JGAF	biogenic
O=C1Nc2ccc(-c3ccccc3F)cc2C(=O)N2CC[C@H](NS(=O)(=O)c3cccs3)C[C@H]12	25198823	MQDDYMQIRULRMU-MGPUTAFESA-N	485.562	3.458	0	1	JGAF	biogenic
CC(=O)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2ccc(-c4cccs4)c(=O)n2C3)cc1	25232586	BTDIIDQELABMRD-SJORKVTESA-N	469.588	3.343	0	1	JGAF	biogenic
O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CC4)c3n2)cc1	45337638	YZAXUUNTFHQIHS-UHFFFAOYSA-N	457.498	3.099	0	1	JGAF	
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CC[C@H]2CN(c2ncc4ccc(F)cc4n2)C3)c1	53229569	HOYBQVJXWRSLLT-XLIONFOSSA-N	457.513	3.399	0	1	JGAF	
CC(=O)O[C@@]1(C)[C@@H](COC(=O)c2ccccc2)O[C@@H](n2cnc3c(NCC4CC4)ncnc32)[C@]1(C)F	58592018	KGQMOVQOWQPSSC-UWCPCEDSSA-N	497.527	3.453	0	1	JGAF	
Cc1cccc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(=O)C2=NCC(C)(C)CN23)n1	62242389	YHSCMBYIQSUFBY-KRWDZBQOSA-N	468.579	3.063	0	1	JGAF	
O=C(O)Cn1nnc(-c2cnc(N3CCC4(CCc5c(OC(F)(F)F)cccc5O4)CC3)s2)n1	68245861	CEIMCKXVCRNXID-UHFFFAOYSA-N	496.471	3.144	0	1	JGAF	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC(=O)[C@]5(O)C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2	70670111	XRTVQZVQFIZUBV-ABDXXXKWSA-N	462.627	3.059	0	1	JGAF	
COc1cc(C(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@@H]2CCCC(=O)O)cc(OC)c1OC	72183544	QLJWDWKXUZKEJM-FAODYONGSA-N	460.571	3.282	0	1	JGAF	
CN(C)CCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1	82074543	GPUJKFBBQRUTBX-FQEVSTJZSA-N	453.564	3.230	0	1	JGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C	82236198	ZKNMFVXQENDUHS-YADARESESA-N	480.609	3.020	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C	95687654	DGXDTKSMQYRTQH-PMAPCBKXSA-N	488.629	3.349	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95703064	FNDKWMIANAFXOJ-SPEDKVCISA-N	454.571	3.020	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95708570	NHDNOGXITBUFHL-JLHGSKIFSA-N	478.586	3.130	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccn2)Oc2ncc(-c3ccccc3)cc2C1=O	95709250	ASOFPUVKROHGDX-OHUGHZGNSA-N	460.578	3.496	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)Cc1ccccc1	95835196	IJMUFGMZKTZRQC-KHCICDEESA-N	465.594	3.387	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC3CCCCC3)O[C@@H]1CO2	95887981	YLSJJEXLPRQGDE-UNWVZKJWSA-N	486.613	3.295	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccn1	95899716	JBEOXSBPJWFIDP-YXOQKGKWSA-N	488.544	3.427	0	1	JGAF	
COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1	95899896	NPRVABSOPWFRJO-QQAPUSRYSA-N	480.561	3.135	0	1	JGAF	
COc1cc([C@@H]2CCN(CCO)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1	114008244	UVPQQVIBGBMPDZ-RDPSFJRHSA-N	489.576	3.300	0	1	JGAF	
NC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccc(Cl)cc2)CCN(Cc2cc(Cl)cc(Cl)c2)C1=O	118680091	ZTYQAEHHZPRNRH-TWTZQDPRSA-N	495.838	3.494	0	1	JGAF	
COc1ccc(Oc2nc3ccccc3nc2C(=O)Nc2cccc(S(N)(=O)=O)c2)c(F)c1	143254965	PLYMZMKWPPUGCE-UHFFFAOYSA-N	468.466	3.470	0	1	JGAF	
CN1CCN(c2ccc(Nc3nc4c(-c5cccc(S(C)(=O)=O)c5)cccn4n3)cc2)CC1	145169875	CUSVZMSBVMFMOD-UHFFFAOYSA-N	462.579	3.295	0	1	JGAF	
COc1cc(N2CCC([C@H](Cn3nc(C(F)(F)F)cc3C)NC(=O)CN)CC2)ccc1Cl	168602919	FVGVLBNQGOVTAI-KRWDZBQOSA-N	473.927	3.232	0	1	JGAF	
COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(N[C@@H]4CCOC4)nc3c2)c2cnn(C)c2)cc1F	205061498	UEOXRBXYKVEYEB-HXOBKFHXSA-N	494.502	3.370	0	1	JGAF	
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2Br)[C@H]1NC(C)=O	213841918	DVNHMULOEBCOQF-XUVXKRRUSA-N	453.377	3.401	0	1	JGAF	
CS(=O)(=O)N[C@H]1CC[C@H](Nc2cc(-c3cncc(NCC4CCOCC4)n3)c(Cl)cn2)CC1	261132801	LNKNPYQHKCMOMT-QAQDUYKDSA-N	495.049	3.303	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCc3ccccc32)N(C(=O)CN(C)C(=O)c2ccccc2)C1	299881506	OCXQDMQBXPCHAM-PZUNEJSGSA-N	477.605	3.349	0	1	JGAF	
O=C(O)C(=O)Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)sc2c1	584904990	ZDVZBRWEKLWNNU-UHFFFAOYSA-N	488.117	3.425	0	1	JGAF	in-vitro
N[C@@H](N=O)c1ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2c1	586951200	KPAPRTNWOVUMJK-INIZCTEOSA-N	450.318	3.157	0	1	JGAF	
COc1cc2c3c(c1)O[C@](CN1CCN(C)CC1)(c1ccc(Br)cc1)[C@@H](C2)C3=O	587416596	DGWKQBZNEZMMHZ-WMZHIEFXSA-N	457.368	3.348	0	1	JGAF	
COC(=O)c1c(C)[nH]c(C(=O)C[C@@]2(C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587790052	GIWBJNPBVKJXGW-MLMJSJRWSA-N	495.345	3.495	0	1	JGAF	
CC(=O)Oc1ccc(C[C@@H](OC(C)=O)C(=O)O[C@H](C)c2nc(C)c(C)nc2C)cc1OC(C)=O	653758697	SFVQZCLUQOZCQI-IVZQSRNASA-N	472.494	3.031	0	1	JGAF	
COc1ccc2c(c1OC)[C@H](c1ccc(N3CCOCC3)nc1)N(C(=O)c1ccccc1N)CC2	963160122	WYVWORBKFQYSKD-VWLOTQADSA-N	474.561	3.306	0	1	JGAF	
COc1ccc(CNc2nc(N3C[C@@H]4C[C@H]4C3)ncc2C(=O)N[C@H]2CC[C@H](O)CC2)cc1Cl	1772585236	NKAVILAJSNUOES-XSLAGTTESA-N	471.989	3.240	0	1	JGAF	
COc1cc(Cc2nc(=O)c3c(C)nc([C@@H](CC[C@H](O)c4ccccc4)[C@@H](C)O)n3[nH]2)ccc1O	1772610651	OICHSHZGILJOPS-UXPWSPDFSA-N	478.549	3.009	0	1	JGAF	
C[C@@]1(O)CCN(C(=O)CNC(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1	1772636518	ZBMJZEFAMYMVFG-JOCHJYFZSA-N	474.439	3.154	0	1	JGAF	
COc1cccc(NC(=S)NC[C@@]23C=C[C@@H](O2)[C@H]2C(=O)N(c4ccccc4Cl)C(=O)[C@H]23)c1	1857547672	HHLCZZUABXVMGX-CROMWVBPSA-N	469.950	3.148	0	1	JGAF	
CN1C(=N)N[C@@]2(c3cc(-c4cccc(Cl)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O	1857764459	CAGCKSBMCARSML-KKSFZXQISA-N	456.934	3.326	0	1	JGAF	
C[C@@H]1C[C@H](O)[C@H]([C@H](C)[C@@H]2CC=C3[C@@H]4CC(=O)[C@@H]5C[C@H](O)CC[C@]5(C)[C@@H]4C[C@H]3[C@@]2(C)O)N(C)C1	2356645757	CVNABROKRBTXMA-FQINRTAOSA-N	459.671	3.413	0	1	JGAF	
COc1ccc(-c2cc(C[C@@H]3CC[C@@H](O)[C@@H](CNC(=O)NCc4ccccc4)O3)no2)cc1	2356765530	YJCAFALJGUHJEV-WMTXJRDZSA-N	451.523	3.301	0	1	JGAF	
C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@H]2C=C[C@H]3[N@]1[C@@]3(O)[C@@H]2[C@@H]1C[C@H]2C=C[C@H]3CCC[C@@]34[C@@H](O)C[C@H]2[C@H]4N1	2356771037	OHANECYVGVCSSO-RQTZFHBXSA-N	472.629	3.244	0	1	JGAF	
CCOc1cc2nc(=S)n(CCCC(=O)N3CCC4(CC3)OCCO4)c(O)c2cc1OCC	253496782	DJSZVXBSSYCATI-UHFFFAOYSA-N	477.583	3.414	0	3	JGAF	
CCCN1C(=O)C[C@]2(C1=O)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12	13601214	POGYUIAGYDIPIQ-QFIPXVFZSA-N	491.288	3.317	0	1	JGAF	
CC(C)C[C@H](N)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	13807029	TXXKMCPWNCYHRN-BHIFYINESA-N	460.511	3.259	0	1	JGAF	
CN1CCN(CC(=O)N2CCC(CNc3nc4c(s3)CCCc3ccc(F)cc3-4)CC2)CC1	26495132	QEKCNNRZSUUYRN-UHFFFAOYSA-N	471.646	3.336	0	1	JGAF	
CC(C)C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	26665930	PAPCSVADGJFRFM-SGNDLWITSA-N	479.577	3.370	0	1	JGAF	
COc1ccc(CCN(C)CCCN2CCc3c(OC)ccc(OC)c3CC2=O)cc1OC	29314188	QXKMVQLCCGTUSX-UHFFFAOYSA-N	456.583	3.213	0	1	JGAF	
CO[C@H]1COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H](C)[C@@H](OC)COC(=O)C/C=C\[C@@H]1C	34148686	WBLGUPWFEQAHGH-HHRCEZMKSA-N	487.593	3.009	0	1	JGAF	
COC(=O)/N=c1/[nH]c2ccc([C@]3(O)c4ccccc4C(=O)N3c3cc(N)cc(Cl)c3)cc2[nH]1	35974194	XPSYGUCHJYBCCD-QHCPKHFHSA-N	463.881	3.253	0	1	JGAF	
Cc1ccc(NC(=S)NS(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccccc3)cc2)cc1	40878981	RECSIECUYZJYLZ-UHFFFAOYSA-N	489.644	3.191	0	1	JGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)n3)CC2)(C(C)C)C1	66074851	MMFPYPNUFANCKT-ZSTWQFLISA-N	498.590	3.337	0	1	JGAF	
CC(=O)NC[C@H]1CN(c2ccc(-c3csc(-c4nnc5ncccn45)c3)c(F)c2)C(=O)O1	72181153	RGSPCCCUUSNFCQ-HNNXBMFYSA-N	452.471	3.120	0	1	JGAF	
COc1ccc(CNc2nc(N3CCC(O)CC3)nc3cc(OC)c(OC)cc23)cc1OC	82125928	PGRICVQTODIGKN-UHFFFAOYSA-N	454.527	3.237	0	1	JGAF	
CC[C@H]1Cn2c(c(NC(=O)c3ccncc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1	82208384	AONVVJZSKYECJN-AWEZNQCLSA-N	460.321	3.217	0	1	JGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CC(C)C	82235295	SMOYXERDYQBHRP-BJKOFHAPSA-N	486.657	3.283	0	1	JGAF	
COc1ccc(-c2ccc(Nc3cccc(S(=O)(=O)CCNCc4nccn4C)c3)nc2)cn1	84690014	YNBCBUDRQLSKLB-UHFFFAOYSA-N	478.578	3.193	0	1	JGAF	
Cc1onc(-c2ccccc2)c1CN1C(=O)N(C)[C@@]2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12	84707935	RMADDVYTNGVQCK-XMMPIXPASA-N	494.891	3.024	0	1	JGAF	
CNc1cc(-c2nnc(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)s2)ccn1	95555093	BQOUXRFZMULETF-KRWDZBQOSA-N	451.581	3.438	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)c2ccccc2F)C[C@@H]1C	95687919	DFCMSWJXCQWVKL-UAVUOLJFSA-N	485.556	3.431	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)NC1CCCCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95699342	GNEMVCAUOJBBOZ-PWDATIAQSA-N	493.670	3.462	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95725959	IKRCBGVJLYAPGL-VSZQWZHASA-N	490.597	3.400	0	1	JGAF	
COCC(=O)N1CC2(C1)CN(Cc1ccccc1Cl)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	95868769	PYSBLZCCFXKMRI-QFIPXVFZSA-N	483.996	3.116	0	1	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(F)cc2)O1)NCc1ccccc1Cl	95886101	XAUNYBFVYROVKE-CJTFWIGWSA-N	476.976	3.295	0	1	JGAF	
COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CCn2cc(-c3ccccc3OC)nn2)O[C@@H]1CO	95906603	RQHBGYFBWJICEJ-GERBCZOESA-N	481.553	3.083	0	1	JGAF	
C[C@H]1CN(c2ncc(C(=O)NC3[C@H]4CC5C[C@@H]3CC(O)(C5)C4)c(C3CCCC3)n2)C[C@@H](C)O1	103247111	LZSHNCJHTRPTNG-RDSFDJQOSA-N	454.615	3.417	0	1	JGAF	
Cn1cc(-c2cc(C(=O)N3CCC[C@@H]3CO)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1	144832714	CFECLLCUMPBDFB-WAIKUNEKSA-N	457.452	3.463	0	1	JGAF	
C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1-n1ccnc1)c1ccc(NS(C)(=O)=O)c(F)c1	146071115	QEMHPLPIJMLQHS-LBPRGKRZSA-N	485.463	3.217	0	1	JGAF	
COc1cc(F)c(F)c(CNC(=O)[C@@H]2SCCN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1	148269077	ACSJYHYLTWBMKM-FQEVSTJZSA-N	489.504	3.078	0	1	JGAF	
CCCO[P@@](=O)(OC[C@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)OCC(Cl)(Cl)Cl	169301426	CPCUFRDNXBFDSB-DTSUUXTCSA-N	477.665	3.237	0	1	JGAF	
Nc1ncnc(N2CCN([C@@H](CN3CCCCC3)c3ccc(F)cc3)CC2)c1Br	218675479	YNHZEHYABFDFDO-SFHVURJKSA-N	463.399	3.310	0	1	JGAF	
O=C(NC1CCN([C@@H]2Cc3ccc(NS(=O)(=O)c4cc(F)cc(F)c4)cc3C2)CC1)C1CC1	230567497	PMHAOOVKDXGPPL-JOCHJYFZSA-N	475.561	3.223	0	1	JGAF	
CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)c2c(nn(-c3ccccc3)c2O)C[C@]1(O)OCC	299815624	QBHKFWZGMORRNO-KJWPAHLWSA-N	452.507	3.179	0	1	JGAF	
COc1cc(F)ccc1NC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1	473118008	JVKDQMAGTOXLKQ-UHFFFAOYSA-N	458.511	3.373	0	1	JGAF	
CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(OCCN(C)C)cc4[nH]3)c2)o1	586923361	JFUYVGXLPSFFRH-UHFFFAOYSA-N	455.540	3.090	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc4ncccc4c3[nH]2)C(C)C)cc1	586939482	UTDSCBSGWRDPFU-OAQYLSRUSA-N	451.552	3.423	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)[C@@H](C)CN3CCOCC3)c(=O)c3ccccc23)cc1OCC	587668428	AJJNVDJKAIPTSF-SFHVURJKSA-N	465.550	3.469	0	1	JGAF	
CCN1N=C(C(=O)O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3	587770424	QITUVPXEUWJFCD-UZJPJQLHSA-N	476.302	3.375	0	1	JGAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NN)cc2)C1	587873116	VNUGOSVELHIFRJ-QGZVFWFLSA-N	487.557	3.115	0	1	JGAF	
COc1cc(-c2nnc(SCC(=O)Nc3ccc(N4CCCCC4)cc3)n2N)cc(OC)c1OC	1857608108	SVOBQZGMKJWYQZ-UHFFFAOYSA-N	498.609	3.406	0	1	JGAF	
CCC(=O)[C@](C)(O)C=CC[C@H](C)C=C[C@@H]1OC(=O)C[C@H](O)CC[C@](C)(O)[C@@H](OC(C)=O)C=C[C@@H]1C	2356647201	FBTALAWSSYIJIO-WEMFSGFSSA-N	494.625	3.187	0	1	JGAF	
CCOc1ccccc1N1CCN(Cc2nc3c(C(=O)N[C@@H]4CN5CCC4CC5)cccc3[nH]2)CC1	3818820	LOHJOUOXKPJULH-HSZRJFAPSA-N	488.636	3.108	0	1	JGAF	
CC(=O)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)cc1	9610522	YTVYLZASWDNORK-XMMPIXPASA-N	477.542	3.432	0	1	JGAF	
CCOC(=O)N[C@H](CC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)c1ccc(N)cc1	13863960	BZGUOMKUCDROKD-OAQYLSRUSA-N	464.570	3.438	0	1	JGAF	
O=C(CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O)OCc1ccccc1	27556085	AXESDPRCBYMGGU-XMMPIXPASA-N	496.500	3.239	0	1	JGAF	
CCCC(=O)Oc1c2c(cc3c1OCO3)[C@@H](c1cc(OC)c(O)c(OC)c1)[C@H]1C(=O)OC[C@@H]1C2	27655898	ZVQICRFAMPDQIM-DYXDTQHNSA-N	470.474	3.321	0	1	JGAF	
CN(C)c1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@@H](OC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@@H]32)cc1	36362930	JGSUWRYWYDSQAD-IYWMVGAKSA-N	479.455	3.285	0	1	JGAF	biogenic
C[C@@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ccc(C(F)(F)F)cn1	40392513	DTBUEBKOQDXNFV-STXHMFSFSA-N	459.534	3.336	0	1	JGAF	
COc1cc([C@@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O[C@@H]2CN)ccc1O	72175796	MIUAGTJDKDRILK-YKSBVNFPSA-N	479.441	3.131	0	1	JGAF	
CC(C)=CCC/C(C)=C/CO[P@@](=O)(O)O[P@@](=O)(O)OCC[C@H](O)C[C@](C)(O)CC(=O)O	78937656	WJXJJEWDRXZOEO-KXQRRBCJSA-N	488.407	3.297	0	1	JGAF	in-vitro
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CC(C)C	82165222	MOURSLGBKKESCD-DHIUTWEWSA-N	486.657	3.120	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)/C=C/c2ccccc2OCC)C1	82207475	LKOUGOAGYVWZAA-OMIHGGMDSA-N	458.599	3.304	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	82207828	MJLFVRLDLQKBST-LDTOTXGLSA-N	483.005	3.177	0	1	JGAF	
COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccccc4)c2=O)[C@H](c2ccccc2)CN3)cc1	82224367	PHIPLKNFAWITQO-QHCPKHFHSA-N	482.540	3.472	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)Cc1cccnc1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95663409	UBVQFSNAGHQSRL-JXQFQVJHSA-N	496.608	3.005	0	1	JGAF	
O=C(C[C@@H]1C=C[C@H](NC(=O)Cc2cccnc2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95666113	LCLLWPCHCVVJRT-SDHOMARFSA-N	457.530	3.121	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C)[C@@H](C)CO2	95691196	IASRPSUKVFSJOB-LLJLJFOGSA-N	469.582	3.383	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C	95692609	WQZORWGHLUMPIH-MPCDZSKCSA-N	487.641	3.268	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95730960	UDSHYHUEGCAODY-NPPFBWRTSA-N	479.643	3.074	0	1	JGAF	
CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]1N2Cc1ccccc1F	95793572	BGHBKQZZQFOCBO-AFQFEXIYSA-N	493.554	3.484	0	1	JGAF	
CCN(CC)CCCn1c(=O)/c(=C\c2ccc(F)cc2F)s/c1=C1\C(=O)Nc2cc(F)ccc21	101748663	HUUOUOGQYUAPIG-GSHCSQMISA-N	487.547	3.039	0	1	JGAF	
CN1CCN(CCCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2c(F)cccc2Cl)CC1	104282766	HKBNNGRTOBGJBO-FYYLOGMGSA-N	458.965	3.325	0	1	JGAF	
COCCc1ccc(OC)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cn(C)cn1	147833613	MADLHLPPEYWGCB-UHFFFAOYSA-N	468.539	3.105	0	1	JGAF	
CCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)s3)cc21	169350142	SGWOOPIJSFTZMT-UHFFFAOYSA-N	465.416	3.414	0	1	JGAF	
Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(C(=O)C3CC3)cn4C)n2)cc1CN1CC[C@@H](O)C1	169709021	FNGJTJGYKVSXHA-HXUWFJFHSA-N	471.565	3.365	0	1	JGAF	
C[C@@H](O)c1nc2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc2n1[C@H](C)C(F)(F)F	222747858	ORCJXEWMAFCVBL-BLTAXRJOSA-N	469.443	3.051	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)[C@@H]1C(=O)OCC(=O)N1c2ccccc2C[C@H]1C	254047877	RNBFWIAQXHEEHD-CFWVBSKWSA-N	470.522	3.241	0	1	JGAF	
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	299847691	BHTRKEVKTKCXOH-TVRCJIJPSA-N	499.714	3.397	0	1	JGAF	
O=C(c1ccc2c(n1)NCCC2)N1CCN(Cc2ccc(I)cc2)CC1	473090847	PUPZRXOXYSGMPE-UHFFFAOYSA-N	462.335	3.002	0	1	JGAF	
CC(=O)N[C@H](Cc1nc2ccc(N3CCN(C)CC3)cc2[nH]1)c1ccc(Br)cc1	586984197	CNNWZIJWKIHELC-HXUWFJFHSA-N	456.388	3.497	0	1	JGAF	
O=C1COc2cc3[nH]c([C@H]4CCCN4S(=O)(=O)c4ccccc4C(F)(F)F)nc3cc2N1	587108709	PVCKPCRWUXFARB-OAHLLOKOSA-N	466.441	3.438	0	1	JGAF	
C[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587605126	BFAWUSSOSLALAO-RDGATRHJSA-N	481.526	3.290	0	1	JGAF	
Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(N[C@H]5CCN(C(=O)OC(C)(C)C)C5)ncnc43)C2)n1	1772623988	JVBBIRRNOTZXJG-OKZBNKHCSA-N	492.584	3.085	0	1	JGAF	
N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(C(F)(F)F)nn5)cc4)c12)CCC3	1857567468	VRYIFTBGMHEUDD-UHFFFAOYSA-N	453.428	3.312	0	1	JGAF	
CC(=O)Oc1ccc(-c2cc3ccc(OC(C)=O)c(OC(C)=O)c3oc2=O)cc1OC(C)=O	1857567568	OHAAEKGFYBJKGU-UHFFFAOYSA-N	454.387	3.161	0	1	JGAF	
CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC12CC2	1857656627	NAZHNUFMGCGNTD-INIZCTEOSA-N	451.474	3.266	0	1	JGAF	
CC1=CC=CC=CC[C@H](C)NC(=O)C=CC=C[C@H](C)[C@H](O)[C@H](O)[C@H](O)C[C@H](O)C=CC=CC=C1	2356714737	INFZKNGDHJIHQW-AJWSMQCOSA-N	469.622	3.204	0	1	JGAF	
CC[C@H](C)CC[C@@H]1[C@H](CO[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@@H]2O)CC[C@@H]2C(C)(C)CCC[C@@]12C	2356764789	MIVDYJHYLHQCEK-NRVCKYOFSA-N	456.664	3.488	0	1	JGAF	
CO[C@@H]1[C@H](C)O[C@](C)(C[C@H](C)C=CC=C(C)[C@@H]2O[C@H](CC(=O)O)C[C@H](O)[C@@H]2C)[C@H](O)[C@H]1C	2356792789	GUKJHDZMKHWUBL-KGPGZRCJSA-N	454.604	3.334	0	1	JGAF	
C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O	2356825012	HAXKWAFMTWSKKD-LDWDTMCPSA-N	482.595	3.040	0	1	JGAF	
CN(C)Cc1cn([C@@H]2CO[C@H]3[C@H]2OC[C@H]3OC(=O)Nc2ccc(Oc3ccccc3)cc2)nn1	2356847712	OZBFDRDWAKJXGM-BXXSPATCSA-N	465.510	3.088	0	1	JGAF	
CCC(C=CC(N)=O)=C[C@H](O)C[C@H](C)C[C@H](C)[C@@H]1C[C@H](O)[C@H](C)[C@]2(C[C@H](O)[C@@H](C)[C@@H](C)O2)O1	2356853738	RIVSSIMOOASKNX-RQDJRUGHSA-N	467.647	3.066	0	1	JGAF	
COC(=O)C[C@H]1c2cc(F)cc(F)c2S(=O)(=O)N1C1CCN(Cc2ccccc2)CC1	12478554	IIBPMTCQBYUKSJ-FQEVSTJZSA-N	450.507	3.238	0	3	JGAF	
O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c21	4732280	OADVZIAVFZIZTD-UHFFFAOYSA-N	465.325	3.278	0	1	JGAF	
COc1cccc(C2=NO[C@H](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1	13489867	TVXZGMANCOXBNP-NRFANRHFSA-N	451.504	3.141	0	1	JGAF	
COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cccc(OC)c4nc3OC)CC2)c1	73224733	DBMGWDWXVYIMIH-UHFFFAOYSA-N	453.499	3.018	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C(=O)c1ccccc1	80389540	ULDSHNFPQMAVTK-MHZLTWQESA-N	452.466	3.311	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)Cc2ccccc2OC)C1	82198158	PGKUPUOSNTXFML-AOXNNKNRSA-N	468.594	3.262	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H](C)c3ccc(F)cc3)N(C(=O)c3cnccn3)C2)c1	82214090	ZWUXYWHRPIKGLU-OZWPHOJSSA-N	478.524	3.302	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Cc4cccs4)cc3C(=O)N2C)O1	95598702	OTQDEBLEGXOUAD-AGHHOFFYSA-N	485.606	3.226	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)NC1CCCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95699344	GNEMVCAUOJBBOZ-HUUKXORASA-N	493.670	3.462	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95701386	SRWCIXUXRZGSNR-HMFYCAOWSA-N	464.628	3.281	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1	95847151	SHCPZPIFVBYPHZ-PNLZDCPESA-N	472.561	3.276	0	1	JGAF	
CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4Cl)cc3C(=O)N2C)O1	95888904	UHDLLTHCROIAGO-QFIXIFRTSA-N	471.941	3.109	0	1	JGAF	
Cn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccncn2)c1=O	116054496	OKZDCURZCFCYLB-UHFFFAOYSA-N	496.571	3.419	0	1	JGAF	
C[C@@H]1CN(CC2(c3ccncc3)CC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1	144408829	AWPVHYLYCREWTR-DYESRHJHSA-N	483.556	3.278	0	1	JGAF	
CNc1nc(Nc2ccc(C(=O)N3CCC(OC)CC3)cc2OC)ncc1Br	169705052	JCWOSAJJQWUEQS-UHFFFAOYSA-N	450.337	3.284	0	1	JGAF	
O=C(NC1(C(=O)O)CC1)c1ncc2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O	169711073	MPAFBXYJZBYEED-UHFFFAOYSA-N	455.470	3.164	0	1	JGAF	
CN1CC(n2cnc3ccc(-c4ccnc(NC[C@H](O)CN5CCc6ccccc6C5)c4)cc32)C1	219749628	AVNKDRZQNIMPQR-VWLOTQADSA-N	468.605	3.416	0	1	JGAF	
O=C(c1ccccc1-n1nccn1)N1CCOC[C@H]1Cc1ccc(Cl)c(-c2ncccn2)c1	222099702	AKVDRUIVHSDXNM-GOSISDBHSA-N	460.925	3.461	0	1	JGAF	
CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2cccc(C(=O)c3ccc(Cl)cc3)c2)nc1O	254153277	XKDXVPQJFBJTLD-UHFFFAOYSA-N	474.948	3.450	0	1	JGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](C)CO	299877066	GRQMXKOBHXGZOM-HJVGSMRFSA-N	458.599	3.162	0	1	JGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1[C@@H](C)CC	299884255	SSTGUABSHIHMJV-WUMKDDEVSA-N	486.657	3.057	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587608412	KVLHSHWMGUIJGS-NVQXNPDNSA-N	476.437	3.153	0	1	JGAF	
CCCCN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@@H](CSc1nn(-c3ccccc3)c(=S)s1)N2CCC	618013105	IEBZNWISOAWKTG-IXDOHACOSA-N	492.696	3.443	0	1	JGAF	
CC[C@H](C)C[C@@H]1[C@H](C)S[C@@H]2N[C@@H](CN(C)CC(=O)Nc3ccccc3Br)NC(=O)[C@H]21	618013587	ZWHRUAGKHRJBGC-SPDDWELJSA-N	497.503	3.495	0	1	JGAF	
COc1cc([C@@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4OC)ccc3O[C@@H]2CO)ccc1O	653890225	CYDDBSYUEBEEFA-QPPBQGQZSA-N	494.452	3.467	0	1	JGAF	
CC(C)=CCC/C(C)=C/CO[P@](=O)(O)O[P@](=O)(O)OCC[C@H](O)C[C@@](C)(O)CC(=O)O	914431238	WJXJJEWDRXZOEO-SVCXMFRPSA-N	488.407	3.297	0	1	JGAF	
CC(C)(C)OC(=O)N1CCN(C[C@H](COc2ccc(Cl)cc2)N2CCC(C(=O)O)CC2)CC1	957608705	DQIXUGDSRPCXMB-HXUWFJFHSA-N	482.021	3.437	0	1	JGAF	
COc1ccc2c(c1OC)[C@@H]([C@H]1CCC(=O)N1C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963775055	IHCLJLQEBDCTFO-AUSIDOKSSA-N	461.518	3.115	0	1	JGAF	
COC(=O)C(C[C@]1(C)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C)C(=O)OC	963856283	WMDGZAQZBDMKDM-VOIUYBSRSA-N	463.527	3.199	0	1	JGAF	
COc1ccc(NC(=O)c2cc(S(=O)(=O)NC[C@H]3COc4ccccc4O3)ccc2F)cc1	3024665	GUHZKGVFQHFQLW-KRWDZBQOSA-N	472.494	3.205	0	3	JGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)c3ccco3)C2)c1	785210	JXJBIKLXDHAZFG-GOTSBHOMSA-N	494.544	3.422	0	1	JGAF	
CN(C)C(=O)Oc1nnc(SCC(=O)c2ccc3c(c2)OCCO3)n1C1Cc2ccccc2C1	1034092	DBHGGJODAWOYSY-UHFFFAOYSA-N	480.546	3.425	0	1	JGAF	
C[C@@H]1CNC(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C5=N[C@H](C)CN5)cc4)c(N)c3)cc2)=N1	1694050	VEWNADUEXBCCOQ-IAGOWNOFSA-N	495.587	3.250	0	1	JGAF	
O=C1CCCN1CCCN[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	2489576	MDFOBCZBGQIFPM-HSZRJFAPSA-N	469.626	3.412	0	1	JGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	4051778	AOCNUZBLBYXUNY-AGHHOFFYSA-N	486.366	3.287	0	1	JGAF	
COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccc(F)cc4)CC3)[C@@H]1CO2	26741131	CVKQUGPVDVFRAT-SKBIIQSFSA-N	467.541	3.285	0	1	JGAF	
COc1cc(Cl)c(Cl)cc1C[C@@H]1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O	28894399	NYUDYXREZPBFKF-GFCCVEGCSA-N	491.780	3.161	0	1	JGAF	
O=C(Nc1ccc(-c2nc(N3C[C@H]4C[C@@H]3CO4)c3cnn(CC(F)(F)F)c3n2)cc1)NC1CC1	45289022	KPSKKPDRNSLZRB-HZPDHXFCSA-N	473.459	3.317	0	1	JGAF	
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2=CCN(CCCCO[N+](=O)[O-])CC2)cc1	45374393	QRCQUEDVIMEIAY-UHFFFAOYSA-N	488.488	3.372	0	1	JGAF	
CN(C(=O)/C=C/c1ccccc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	45506731	OJZXMIJRTCOCAJ-QDXDGFHRSA-N	486.612	3.497	0	1	JGAF	
O=c1c2ccccc2c(Cc2nnc(-c3ccc(Cl)cc3)o2)nn1CCN1CCOCC1	64446935	UUEANFYLLSQSTG-UHFFFAOYSA-N	451.914	3.023	0	1	JGAF	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](C)O	82218832	GMQHALKWUAKZMI-CTUHWIOQSA-N	491.588	3.380	0	1	JGAF	
C/C=C(\CCO)C(=O)OC(C)(C)[C@]1(Cc2ccc(N)nc2)Cc2cc3ccc(=O)oc3cc2O1	85594685	OQOLCFBFOBNAON-KABJVABESA-N	464.518	3.337	0	1	JGAF	biogenic,in-vitro
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1ccncc1)[C@H](C)CO2	95687305	GWCWPZHEBBSOFV-IXFSTUDKSA-N	482.581	3.077	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C	95689566	DJUMVAZPGRPTOB-WHSLLNHNSA-N	460.600	3.108	0	1	JGAF	
Cc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)O)O[C@H]2CO3)c1	95888514	YPRRDRZXIQTUHO-DSKINZAPSA-N	453.495	3.494	0	1	JGAF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1	95899894	NPRVABSOPWFRJO-KHLOYCJOSA-N	480.561	3.135	0	1	JGAF	
CN1CCN(c2ccc(C(=O)Nc3cccc(CNc4ncnc5c(C(N)=O)cccc45)c3)cc2)CC1	114347459	ZGEPOTKFDXIXLX-UHFFFAOYSA-N	495.587	3.345	0	1	JGAF	
CC1=C(CCO[P@@](=O)(O)OP(=O)(O)O)S/C(=C(/O)C(C)C)N1Cc1cnc(C)nc1N	138025194	VBABUKBBNKNHAI-JQIJEIRASA-N	496.419	3.147	0	1	JGAF	in-vitro
COC(=O)C(C(=O)OC)[C@H]1O[C@]23CN(S(=O)(=O)c4ccc(C)cc4)C=C[C@@]2(C)[C@@H]3c2ccccc21	169340599	UZUNWSDRIZYWFI-JPMIEVGJSA-N	497.569	3.089	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1cccc(C)c1	169361361	OTDOBGJYCZOIBG-QTEQDKRBSA-N	456.564	3.064	0	1	JGAF	
COc1cc(OC)cc(N(CCN2CC[C@@H](O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204157920	QSZLOMZJWAOHPQ-OAQYLSRUSA-N	474.565	3.252	0	1	JGAF	
CN(CCCO)C(=O)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1	207275157	CBKBYBHAQMZIMX-GFCCVEGCSA-N	469.592	3.284	0	1	JGAF	
COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(=O)[C@@H]1[C@H](C)[C@H]1C(=O)O	254133761	ZXGLREMHQRTJAV-IETVQMFBSA-N	488.562	3.139	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@H]2O)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1	299876451	FSEUJIDOJNKHPO-SSGKUCQKSA-N	490.641	3.232	0	1	JGAF	
CCOc1cc([C@@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc(Br)c1OCC(=O)O	963028892	QTHICPZEBRDCEX-ZSEKCTLFSA-N	475.339	3.454	0	1	JGAF	
C[C@]1(c2cc3ccccn3c2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963666111	JMNYNCKLQCJUDN-PNIUZAESSA-N	469.541	3.235	0	1	JGAF	
C[C@]1(c2ccc(-n3cccn3)cc2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963666918	MARWOQDPPQNAAY-ZEZDXWPOSA-N	496.567	3.249	0	1	JGAF	
COc1ccc(-n2nc(-n3cnnc3C)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1	1772586505	VWBWLTQKRXLSSA-UHFFFAOYSA-N	497.559	3.490	0	1	JGAF	
COc1cc(Nc2nnc(Cl)c(Nc3cccc(NS(C)(=O)=O)c3)n2)cc(OC)c1OC	1772593843	LPANKDJQNNNOIR-UHFFFAOYSA-N	480.934	3.410	0	1	JGAF	
CC1=C[C@H](CNS(=O)(=O)Cc2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1	2356320904	WWGYLAYYOKGQLK-RBZQAINGSA-N	461.672	3.125	0	1	JGAF	
CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O	4075567	SPCJYBGHXYUGKL-SFLYRZDNSA-N	464.566	3.028	0	1	JGAF	
C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)C3CCC3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222452	UGLJPRIMIFBXED-LDWUQXNOSA-N	475.655	3.332	0	1	JGAF	biogenic
COc1cc2oc(=O)c(CC(=O)N[C@H](CSCc3ccccc3)C(=O)O)c(C)c2cc1OC	15956051	ZCEIFXHLZNBBOE-GOSISDBHSA-N	471.531	3.164	0	1	JGAF	biogenic
CCC[C@@]1(C(=O)OC)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	19502026	QPSDGQWNXJKTCR-IILZIBOQSA-N	494.544	3.068	0	1	JGAF	
COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1COC[C@]2(C1)OCCN[C@H]2c1ccc(F)cc1	26568433	RKQVTHFZZOFIFL-PDXHDDNESA-N	493.461	3.433	0	1	JGAF	
Cc1cccc(NC(=O)N[C@H](COC(=O)N(C)C)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1	26831951	QXNYTXXTVJREMH-JOCHJYFZSA-N	480.565	3.305	0	1	JGAF	
CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@H]1CCCN1)OC(=O)CCCCC	27408757	OYABDMGSEYEQDF-QZTJIDSGSA-N	451.497	3.488	0	1	JGAF	
NC[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1c1ccccc1	27409973	UFGURQJQZZEYMI-UKRRQHHQSA-N	454.477	3.074	0	1	JGAF	
COc1ccccc1[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1N	27413172	GKAWRWZNESUGQH-QAPCUYQASA-N	455.461	3.253	0	1	JGAF	
CCOC(=O)[C@@H]1C(=O)C[C@](O)(c2ccccc2)[C@H](C(=O)OCC)[C@@H]1c1ccc(N(C)C)cc1	31870678	VFUJCGSMUUQBOA-ONJIFJTESA-N	453.535	3.055	0	1	JGAF	
CN(CCN)C(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C[C@@H]1O2	45338672	NEKXEIQSYMVDRX-DKRHUIDYSA-N	457.574	3.146	0	1	JGAF	
Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cccc(CNC(=O)CO)c1	72173038	NGFYEFJECXILPZ-UHFFFAOYSA-N	493.304	3.374	0	1	JGAF	
COc1cc(-c2nc(N3CCOCC3)ncc2C(=O)N2C[C@@H](C)C[C@H](C)C2)cc(OC)c1OC	82144301	OHZCRHOSCCDXBV-IRXDYDNUSA-N	470.570	3.124	0	1	JGAF	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)Cc1cccs1)C3	82196066	PXKHIOCKTKCOQM-UHFFFAOYSA-N	468.501	3.055	0	1	JGAF	
CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OC	82196839	BLRJUQZWGSYZHP-MRLUPLGUSA-N	496.648	3.380	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCOc1ccccc1	82214394	BWTSOPQCXSQLLU-VVGDHKAASA-N	452.551	3.343	0	1	JGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C(C)C	82236494	LQEGDRADUGZLNB-RPBOFIJWSA-N	494.636	3.266	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CN(Cc2ccccc2Cl)C1	95664883	KPUMCRBATXHSIU-JOCHJYFZSA-N	483.012	3.021	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)NC[C@@H](C)[C@@H](OC)CN(C)C3=O)c1	95687597	SWRDXXXACXRYEW-DGGJZMOXSA-N	455.555	3.041	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95693344	NNPXJSNOAUXSRD-GAKIBJFNSA-N	497.592	3.300	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95725960	IKRCBGVJLYAPGL-QSVUANERSA-N	490.597	3.400	0	1	JGAF	
O=C([C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CCC(F)(F)F)N1CCCCC1	95879925	FQIGOISLCJWFBG-KZKAQZJJSA-N	489.538	3.444	0	1	JGAF	
COc1ccccc1-c1ccc([C@H]2[C@H]3CNC[C@@H]2N3S(=O)(=O)c2ccccc2OC)cc1	100101666	WFGLIKWKZUMRJW-ZZYHAFTGSA-N	450.560	3.499	0	1	JGAF	
COc1cc(/C=C2\NC(=O)[C@H]3Cc4c(OC)c(C)c(OC)c(OC)c4[C@H]2N3C)c(OC)c(C)c1OC	102964545	AIYZHTPXACEKKY-NRASONNRSA-N	498.576	3.424	0	1	JGAF	
CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OC	104559574	FHGAFAUQLGHOGY-LSUHJGNXSA-N	474.642	3.327	0	1	JGAF	
COc1cccc([C@H]2COC(=O)N2c2ccn3ncc(-c4ccc(-c5nc[nH]n5)cc4)c3n2)n1	150265305	CUEPFWATPQOXIO-GOSISDBHSA-N	454.450	3.283	0	1	JGAF	
NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@]1(CCN2CC1CC1)[C@@H]3O5	169321293	ZYESGPQRGYSCFE-YWLJMITFSA-N	457.574	3.074	0	1	JGAF	
O=S(=O)(N[C@@H]1[C@H]2CC[C@@H]1Cc1cc(OCCN3CC[C@@H](O)C3)ccc1C2)c1ccc(Cl)s1	169345380	JVXYJXUPEYPPEF-UVELEOGVSA-N	497.082	3.319	0	1	JGAF	
O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3ccc(C(F)(F)F)cn3)CC1)[C@H]1C=C[C@H]2[C@H]2C[C@H]21	194942758	JSIVHPBZAGHHLQ-XUCMERPOSA-N	474.527	3.056	0	1	JGAF	
NC1=N[C@@](c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1	213834127	KLDGVZBFMGQONH-UCMVZMLTSA-N	455.234	3.429	0	1	JGAF	
O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1[C@H](C(=O)Nc2ccc(F)cn2)C[C@H]2CCCC[C@@H]21	299826066	XCUJDYGNDPWWQH-QCFAMHMHSA-N	460.550	3.363	0	1	JGAF	
NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(Cn2cncn2)cc1	473179099	PHUVJYUVOGXXRV-UHFFFAOYSA-N	469.530	3.453	0	1	JGAF	
N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3	586978339	OWQAPHVUGRHTNS-JTQLQIEISA-N	482.132	3.367	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2sc(Cl)cc2S(=O)(=O)N(C)[C@H]1C(=O)OC	587494618	YINDRKNULNLILO-FXAWDEMLSA-N	485.967	3.096	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2sc(Cl)cc2S(=O)(=O)N(C)[C@@H]1C(=O)OC	587494736	YINDRKNULNLILO-XLIONFOSSA-N	485.967	3.096	0	1	JGAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1OCC(=O)N1CCC(O)CC1	587582263	KVWABICSTWBHRO-SQHAQQRYSA-N	475.497	3.457	0	1	JGAF	
COC(=O)N1C[C@@H]2CC[C@]3(C[C@@H]2C[C@@H]1C(=O)O)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1	587593524	KCVCFTXFJQLBGW-WEXSQFHBSA-N	467.474	3.434	0	1	JGAF	
CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587616069	YYOQNPIQFLVEFG-APJQNUAFSA-N	479.510	3.376	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c1	587662195	WWHWWTYKRCKKHM-UHFFFAOYSA-N	451.479	3.141	0	1	JGAF	
COc1ccccc1-c1csc2nc(N3[C@H]4CC[C@H]3CC(O)C4)nc(N3CC[C@@H](C(N)=O)C3)c12	653758376	LCDRNCPMNGIUGY-PMPSAXMXSA-N	479.606	3.171	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1c[nH]ccc1=NC(=O)C(C)(C)C	963132375	AQCHNHZAIYEJFH-JKSUJKDBSA-N	460.556	3.280	0	1	JGAF	
CN(C)[C@H]1CN([C@@H]2CCc3cccc(F)c32)C[C@@H]1C1CCN(c2ccc(C(N)=O)cn2)CC1	1772625411	NJCVMTGRSCLQAB-MZYLBHOOSA-N	451.590	3.086	0	1	JGAF	
Cc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3c(OCC(F)(F)C(F)(F)F)cccn3[nH]2)on1	1911581836	IRINTXPZAZNXNO-YWVIFJGQSA-N	472.418	3.351	0	1	JGAF	
O=C(NC(=O)Nc1ccc(Oc2ccnc(-n3cnnn3)c2)c(F)c1)Nc1cccc(F)c1	1911585259	XTHHZLPOVDLUSY-UHFFFAOYSA-N	452.381	3.481	0	1	JGAF	
OC[C@@H]1[C@H](O)C[C@H](NCc2ccccn2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1	2356363384	ITZMKBRAKCOIDG-CLAROIROSA-N	458.484	3.248	0	1	JGAF	
COc1ccccc1-n1c(CNc2c(C)cccc2C)nnc1SCC(=O)N1CCOCC1	907218	BWIYFUHIWAPYRW-UHFFFAOYSA-N	467.595	3.456	0	3	JGAF	
COc1ccc(C(C)=O)cc1Cn1c(C)c(C(=O)NCc2ccc3c(c2)OCO3)sc1=O	61906598	ASHDQXMTVQBNKQ-UHFFFAOYSA-N	454.504	3.136	0	3	JGAF	
Cc1ccc(C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)cc1S(=O)(=O)N1CCCCC1	3448311	VFEMHNUNCWVVSM-POAQFYNOSA-N	450.601	3.267	0	1	JGAF	
CCNC(=O)[C@H](Cc1ccccc1)O[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	13454883	JJBDIVLVJYMPCP-KLSDWBHSSA-N	490.685	3.362	0	1	JGAF	
N=C(N)c1ccc(CCNC(=O)Cn2c(-c3ccccc3)cnc(NCCc3ccccc3)c2=O)cc1	13526904	GJRJWGLYEJANJN-UHFFFAOYSA-N	494.599	3.208	0	1	JGAF	
COc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1	13758517	MCBGVICRZDZRGI-UHFFFAOYSA-N	458.470	3.337	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@@]23C=C[C@@](C)(O2)C(Cl)(Cl)C(=O)C3(Cl)Cl)cc1	16921789	CRAKHFDMISBYGF-ZIAGYGMSSA-N	459.178	3.288	0	1	JGAF	biogenic
CC(C)(C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	35974253	QTLNSFMROWVHJU-CGJNBCPZSA-N	466.548	3.057	0	1	JGAF	
Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCO6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314	40379855	LOLBPPLIURJELM-OZBXUNDUSA-N	456.542	3.438	0	1	JGAF	
COc1cc([C@H](OC(C)=O)[C@@H]2COC[C@H]2[C@@H](OC(C)=O)c2ccc(O)c(OC)c2)ccc1O	59589048	XTVMVCMAKJEEEJ-LFVIRAHLSA-N	460.479	3.286	0	1	JGAF	biogenic,in-vitro
COc1cc2nc(N3CC[C@@H](NC(C)=O)C3)nc(NCCCN(C)c3ccccc3)c2cc1OC	82130949	GOOQDOBQNWBUMQ-LJQANCHMSA-N	478.597	3.300	0	1	JGAF	
CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C	82237192	QGKIORWQMSRTTP-LEWJYISDSA-N	493.048	3.012	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1	95810252	FSJQCDSATLDVBC-HOIFWPIMSA-N	498.455	3.241	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccc(F)c1	95900460	XOEUNFVLCGVFNC-YDOBTQPPSA-N	468.525	3.265	0	1	JGAF	
CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCCNC(=O)c1cccs1	96940407	UTFKNYLMBYMPAW-UHFFFAOYSA-N	486.569	3.197	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H]4CN(S(=O)(=O)c5ccccc5)C[C@@H]3N4)cc2)c1	100101781	RPXPDZGBKYTCCM-QEIWAGNOSA-N	461.587	3.184	0	1	JGAF	
COc1ccc(-n2c(SCC(=O)N3CCOCC3)nc3c4ccccc4nc-3c2O)cc1	100705512	FZYFJHHJOIHMDA-UHFFFAOYSA-N	450.520	3.190	0	1	JGAF	
Cn1c2c(c3ccc(-n4ccc(OCc5ncc(F)cc5F)cc4=O)nc31)CN1CCC[C@H]1C2	113109802	WEIMLKGZNVLBEL-INIZCTEOSA-N	463.488	3.497	0	1	JGAF	
C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3cccc(F)c3F)n[nH]c2C1(C)C	114182255	BMZMNMXEXBSBJY-KBPBESRZSA-N	458.513	3.279	0	1	JGAF	
COCCN(C)c1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cn1	114347686	TXCWDJYJHQBALS-UHFFFAOYSA-N	485.548	3.071	0	1	JGAF	
Cc1cc(CN2C[C@H]3C[C@H](C2)C3O)ccc1C(=O)Cn1ccc(OCc2ccccc2)cc1=O	169711389	RPJAPBFBXJXMOO-DHIUTWEWSA-N	458.558	3.431	0	1	JGAF	
COC(=O)c1cc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2c(F)c1Nc1ccccc1	587203857	MVZKBJGVBNSFRX-MRXNPFEDSA-N	455.490	3.311	0	1	JGAF	
COC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1C(=O)OC	587504026	LYNUDHWVGXEXKH-AREMUKBSSA-N	493.491	3.430	0	1	JGAF	
COc1ccc([C@@]2(CNC(=O)CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587755444	OJHZFCLQSPVFPW-MCMMXHMISA-N	479.346	3.356	0	1	JGAF	
COc1cccc(-n2c(N)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(O)nc2=O)c1	587760977	RMSDNHOMEPKUGZ-XTZNXHDOSA-N	475.318	3.054	0	1	JGAF	
COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(S(N)(=O)=O)cc2[nH]1	587788220	RLYCUMWMJYZBOF-UHFFFAOYSA-N	499.501	3.184	0	1	JGAF	
Cc1ccc(-c2onc3ccc([C@H]4c5[nH]cnc5C[C@H]5C(=O)N6CCC[C@H]6C(=O)N54)cc23)cc1	963198727	AHLPRIQWDOZDMC-FUDKSRODSA-N	453.502	3.374	0	1	JGAF	
COc1c([C@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)ccc(I)c1F	963548531	GNCBNEMMHIONIF-XJKSGUPXSA-N	457.239	3.141	0	1	JGAF	
C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccn4)c(OC)c3)c3c(N)ncnc32)C1	1772604918	NEWGJJPXNOMHNW-LJQANCHMSA-N	485.548	3.408	0	1	JGAF	
N=c1ccc(F)c(-c2nc(=NC3CCC(F)(F)CC3)[nH]c(=NC3CCC(F)(F)CC3)[nH]2)[nH]1	1857652504	AHCWVZUQCYWTLX-UHFFFAOYSA-N	457.451	3.309	0	1	JGAF	
COc1cc2c(c(O)c1CO[C@H](C)c1c(OC)cc3c(c1O)C(=O)CC[C@H]3O)C(=O)CC[C@@H]2O	2356490861	YCCGLTFTIMXHAZ-XFBWCDHKSA-N	472.490	3.413	0	1	JGAF	
COCc1cn([C@@H]2CO[C@H]3[C@H]2OC[C@H]3OC(=O)Nc2ccc(Oc3ccccc3)cc2)nn1	2356876249	ZIWQEEYVKCFCTJ-YUMYIRISSA-N	452.467	3.173	0	1	JGAF	
COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCO	36384254	VVLBSVLZCJWELX-GHTZIAJQSA-N	454.498	3.270	0	3	JGAF	
COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCC(C)(C)CO)c(OC)c1OC	4045620	XYSHLTSPEAEIFB-UNMCSNQZSA-N	485.581	3.005	0	1	JGAF	
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-c1cc[nH]n1	13579378	KZTYBUJCPCENSM-UHFFFAOYSA-N	499.909	3.202	0	1	JGAF	
Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1	13766347	QBNJJQBEAIGWTA-JYFHCDHNSA-N	471.605	3.047	0	1	JGAF	
COC(=O)c1cccc(NC(=O)N[C@H]2CCN(c3ccnc(Nc4ccc(OC)cc4)n3)C2)c1	45339526	GJZBCOOAIYJCRG-IBGZPJMESA-N	462.510	3.416	0	1	JGAF	
COc1cc(N2CCN(C(N)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	72139953	AFEDHDLLXVXFNK-UHFFFAOYSA-N	478.944	3.398	0	1	JGAF	
CC(=O)NCSC[C@@H](CO)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	82071049	RENIWHUTXPBAOU-CYBMUJFWSA-N	485.406	3.297	0	1	JGAF	
COCCCN(C(C)=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21	82180716	CPGYRHFMYIEYNV-DHIUTWEWSA-N	485.625	3.497	0	1	JGAF	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)CCc1ccccc1)C3	82196260	IPSRYWMDTNFCNW-UHFFFAOYSA-N	476.499	3.383	0	1	JGAF	
O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2cccc(OCc3ccccn3)c2)o1	84705241	QEFIUPVSZQTCDL-UHFFFAOYSA-N	473.493	3.271	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)Cc1ccncc1	95733052	ZECMXSZSTQYLBY-RLSLOFABSA-N	492.620	3.355	0	1	JGAF	
CNc1nc2cc(F)ccc2n1-c1nc(N2CCOC[C@H]2C)cc(C(C)(C)[S@@](C)(=N)=O)n1	100630942	FGTJUHKILGGMAK-FZAOIFNZSA-N	461.567	3.133	0	1	JGAF	
N=C(NC[C@@H](O)CO)c1c(O)nsc1Nc1ccc(Nc2ccc(Br)cc2)cc1	101101190	LULDADUEANKQLZ-OAHLLOKOSA-N	478.372	3.367	0	1	JGAF	
O[C@@](CSC(=S)N1CCN(c2cccc(F)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F	103264769	ZFLSASLDEMKXGY-JOCHJYFZSA-N	493.580	3.424	0	1	JGAF	
COc1cccc2c1ncc1c(=O)n(-c3cccc(S(C)(=O)=O)c3)c(=O)n(C3CCCC3)c12	117790482	LTRCCXKUSQMIAV-UHFFFAOYSA-N	465.531	3.228	0	1	JGAF	
C[C@@H](CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O	118924799	MDFNVHMQCZHMCN-ZQDSUJPJSA-N	466.659	3.446	0	1	JGAF	
COc1cc(N2CCC([C@@H](Cn3nc(C(F)(F)F)cc3C)NC(=O)CO)CC2)ccc1Cl	141163680	XOCKLDYQXLSURJ-QGZVFWFLSA-N	474.911	3.266	0	1	JGAF	
CC[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)n2c1COCC2)c1ncccn1	146065016	WMOWXUZSPFIQOB-BEFAXECRSA-N	451.502	3.320	0	1	JGAF	
c1ccc([C@H](CN2CCC(N3CCCCC3)CC2)N2CCN(CCn3ccnc3)CC2)cc1	198331819	HFZGXCAYNDAFLN-MHZLTWQESA-N	450.675	3.192	0	1	JGAF	
CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3ccc(Cl)s3)C[C@H]3C[C@H]32)c2ncccc12	200834228	ZOOJOYMGXHVSNF-XWIAVFTESA-N	456.955	3.260	0	1	JGAF	
N#Cc1ccc([C@@H](CN2CCC2)N2CCN(c3ncnc(N)c3-c3ccc(F)cc3)CC2)cc1	219111224	UDEZVIRHXVCHLL-HSZRJFAPSA-N	457.557	3.306	0	1	JGAF	
COCc1ncc(Cc2ccc3cccc(NS(N)(=O)=O)c3n2)c2cc(OC)c(OC)cc12	230587397	GUKXZAZGIQAWON-UHFFFAOYSA-N	468.535	3.153	0	1	JGAF	
CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](C)(CO)C7)c(OC)cc5N(C=O)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32	238808938	FZUIOBHYKFZJKR-DVOOFMKJSA-N	824.972	3.375	0	1	JGAF	
C[C@H]1C[C@]2(O)C(=O)[C@@]3(C)[C@H](OC(=O)/C=C/c4ccccc4)[C@@H]4[C@H](CC[C@@]3(C)[C@H](O)[C@H]2[C@H]1O)C4(C)C	255286936	ZFZHLCYJAAZLGY-AWZHKKSRSA-N	482.617	3.382	0	1	JGAF	
COC(=O)c1cc2nc(-c3cc(S(=O)(=O)N4CCc5ccccc54)ccc3OC)[nH]c2cn1	586956474	LDPISNDQMWRHPR-UHFFFAOYSA-N	464.503	3.172	0	1	JGAF	
N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(O)nc(S)nc4[nH]2)cn3C2CC2)C1	587172371	GUWQZYJCGIUHCT-LLVKDONJSA-N	481.557	3.121	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)N1	587839867	IZTDBSUHJJIPTG-SPLOXXLWSA-N	482.419	3.148	0	1	JGAF	
CC(C)CN1C(=O)C(=O)N[C@@H]2C[C@@H](c3noc(-c4cccc(NC(=O)c5ccco5)c4)n3)CC[C@@H]21	618016503	PQQUCMPRQZUBQJ-IPELMVKDSA-N	477.521	3.201	0	1	JGAF	
O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(N1)c1cccn1C[C@@H]2[C@H](O)c1ccncc1	962721706	WEQHQVZAXFWNCS-BAYUQKDNSA-N	461.415	3.247	0	1	JGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@@](c3cnc4ccccc4c3)(c3ccc(F)cc3F)N2C(=O)[C@@H]2CCCN12	963216092	OPYLBHZITWCLAT-VMODYCNZSA-N	485.494	3.286	0	1	JGAF	
O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2N1C(=O)c1ccccc1[C@]21NCCc2ccc(O)cc21	963354686	YEGMJFAYIWUARS-KSCKTEMCSA-N	465.509	3.469	0	1	JGAF	
COCC(=O)N1CCc2nc(NC(C)C)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C1	1772596157	MBPOFZZJKYHBRS-UHFFFAOYSA-N	475.540	3.154	0	1	JGAF	
NC(=O)c1ccc(-n2nc3c(c2C(=O)N2CCCCC2)C[C@@H](NCCc2ccccc2)CC3)cc1	1857592144	OAPFEDKKCBUWMF-QFIPXVFZSA-N	471.605	3.287	0	1	JGAF	
COc1cc2cc(OC)c1C=CC(=O)NCCCCNCCCNC(=O)C=Cc1ccc(O)c(c1)O2	2356527803	NUYJJSYIZAZKPD-UHFFFAOYSA-N	495.576	3.234	0	1	JGAF	
C[C@]1(O)CCN(S(=O)(=O)c2ccccc2)[C@@H](c2cccs2)[C@H]1NC(=O)c1ccccc1	2356752531	WJXYWADCVXNHLF-XJUOHMSHSA-N	456.589	3.433	0	1	JGAF	
COc1ccc(CN(C(C)=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)cc1	768223	JGOFSOUBMAUMFF-QHCPKHFHSA-N	465.550	3.048	0	1	JGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CCO[C@@]1(O)c1nc2ccccc2o1	82065455	GFAYAUDWWHMLTC-QYXIYQDXSA-N	467.522	3.219	0	1	JGAF	
C[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCc1cccc(OC(F)(F)F)c1	82082874	PUUXVUKENLQOTG-GFCCVEGCSA-N	477.395	3.404	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(C)=O)[C@@H](C)CO3)c1	95691234	LCEYSZSEEBOWFL-UZEJHQAJSA-N	497.592	3.300	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95710087	JFHVJEMAJAKKSY-HYFFOGBASA-N	478.586	3.130	0	1	JGAF	
Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccc6c(c5)OCO6)C[C@H]34)cc2)c1	95794962	NFYAYVQEBGGXMC-NOTUOJBMSA-N	470.525	3.202	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)Cc2ccccn2)[C@@H](CO)N3C)c1	95878514	ILHGVCJUSWWNSV-KODFZCBSSA-N	484.600	3.393	0	1	JGAF	
O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCc1cc(F)cc(F)c1	95905173	VYRLSVAEDHJUCK-AABGKKOBSA-N	499.436	3.496	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCCSC)N(C(=O)c3cccnc3SC)C2)c1	104645952	GGUSZFTZNNUSFB-PZJWPPBQSA-N	489.663	3.481	0	1	JGAF	
COc1cccc([C@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1	110930564	WSJUPUGVDADFTO-RTWAWAEBSA-N	450.447	3.165	0	1	JGAF	
Cn1c(N2CCN[C@@H](c3ccc(-c4ccc(N)cc4)cc3)C2)nc(-c2ccncc2F)cc1=O	113088883	PELAJVWPASHRMF-XMMPIXPASA-N	456.525	3.382	0	1	JGAF	
C[C@@H](CO)C[C@H](O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	118925025	IUDLTALIVYVWDS-DLOXXSLXSA-N	452.676	3.353	0	1	JGAF	
O=C(N[C@@H]1CCC[C@](O)(Cn2ccccc2=O)C1)c1ccc2[nH]nc(-c3ccc4nccn4c3)c2c1	200834305	KPFCESVPWWPWMJ-NFQMXDRXSA-N	482.544	3.143	0	1	JGAF	
CCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](N)[C@H](F)CC1	209925346	IGUUHCVFLJIDAQ-RISCZKNCSA-N	479.532	3.405	0	1	JGAF	
C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@]2(O)O[C@]12C	255280559	XJJSRPWDIFDUMY-VWXSRXODSA-N	495.616	3.053	0	1	JGAF	
COC(=O)COc1ccc(Nc2ncc(F)c(Nc3ccc(OCC(=O)OC)cc3)n2)cc1	299866638	PGBMJWBLHPCMCC-UHFFFAOYSA-N	456.430	3.207	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4nc(Cl)c[nH]c-4n3)cccc12	586944622	WZLKUTKBJYBPFF-INIZCTEOSA-N	488.017	3.326	0	1	JGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4cccc(OC(F)(F)F)c4[nH]3)c2c1)N1CCOCC1	586958086	FYUTYNJIPKKLHL-UHFFFAOYSA-N	494.451	3.403	0	1	JGAF	
CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587616076	YYOQNPIQFLVEFG-WVFSIPRWSA-N	479.510	3.376	0	1	JGAF	
CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)n3nc4cc3Oc3ccc(F)cc3-4)C2)c(C)n1	587874705	AQCOUXVVWZMBFO-AWEZNQCLSA-N	459.503	3.061	0	1	JGAF	
COc1cc2c(cc1OC)[C@](C)(c1ccc(S(=O)(=O)NCCCN(C)C)cc1)N(C)[C@@H](C)C2	962569063	MCMBCGLPWFAMOO-BVZFJXPGSA-N	475.655	3.074	0	1	JGAF	
COc1cccc2cc3c(nc12)[C@]1(CS(=O)(=O)N(C)c2ccc(Br)cc21)NCC3	963059849	VIPVPSUYFZNTCO-OAQYLSRUSA-N	474.380	3.175	0	1	JGAF	
CC(C)[C@]1(Cc2cccnc2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963686992	MMJSRRRHJIXHRV-VBOOUTDYSA-N	473.573	3.208	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc(-c2ccc(OCCC(=O)OCCOC)c(C(=O)OC)c2)cc1	1857613785	VYHATOZILULMNR-UHFFFAOYSA-N	493.578	3.129	0	1	JGAF	
CCO[C@H](C[C@H](O)C(=O)OC)c1c(O)c(OC)c(C)c2c1Oc1c(C)cc(O)cc1OC2=O	2356809071	ANDMQMLAINBTIK-UONOGXRCSA-N	462.451	3.050	0	1	JGAF	
CCN(CC)C(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=O)[C@@H](CC(=O)NCCc2ccccn2)C1	61923506	QZYNTOCUTNSSEC-OAQYLSRUSA-N	480.584	3.461	0	3	JGAF	
COC(=O)CCN(Cc1cccc(OC)c1OC)S(=O)(=O)c1ccccc1Br	61924400	BBSGEAQRKAYUPC-UHFFFAOYSA-N	472.357	3.220	0	3	JGAF	
CC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21	765516	HAQUWKYGWXKGIE-UNMCSNQZSA-N	471.598	3.059	0	1	JGAF	
C[C@@H]1CN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4)nc3n2)C[C@@H](C)O1	4048723	FPVWPAFYOLKRCA-QZTJIDSGSA-N	465.554	3.181	0	1	JGAF	
CCc1ccc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2[C@@H]2c4c(cc(OC)cc4OC)CCN2C3=O)cc1	13681323	VFIYIAGXMXFOIY-ZFGGDYGUSA-N	462.546	3.338	0	1	JGAF	
COCCOc1ccc2c(C(=O)[C@@H]3CS[C@@H](c4cccnc4)N3)cn(C(=O)N(C)C)c2c1	13737538	UCRIDOFBRIHGSQ-UGKGYDQZSA-N	454.552	3.178	0	1	JGAF	
COc1ccc(NC[C@H]2CCOC2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	28523676	MZEFPTGQCBVZSL-LJQANCHMSA-N	467.566	3.267	0	1	JGAF	
CS(=O)(=O)Nn1c(Sc2ccccc2C(=O)O)nc2sc(-c3ccccc3)cc2c1=O	38515444	CWSHIEMMFHSFMA-UHFFFAOYSA-N	473.557	3.478	0	1	JGAF	
Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCC(F)(F)CC2)CC1	71296154	OUTUIYKUSHWASL-UHFFFAOYSA-N	463.547	3.062	0	1	JGAF	
COC(=O)c1ccc(-c2nc3c(NCCc4ccccc4F)ncnc3n2CCNC(C)=O)cc1	82180699	WVNINZHYUQGQKV-UHFFFAOYSA-N	476.512	3.210	0	1	JGAF	
CC(C)(C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NCc2ccccc2)C1	82201317	LPGGOOYAQDOMQA-UHFFFAOYSA-N	487.560	3.232	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@H](C)N(C)C[C@H]1C	95691106	TWDPSDBESUIWDD-WIEQDCTASA-N	473.574	3.371	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)Cc1ccncc1	95703061	CSSNCBUDKFUBFT-FHAGJXEFSA-N	496.633	3.044	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCCCC5)CC(=O)N4[C@H]3CO)cc2)cc1	95866383	PQKHHFJMFRTJBJ-OBDYRVMHSA-N	489.616	3.133	0	1	JGAF	
O=C(c1ccc2c(c1)OCO2)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1ccc2c(c1)OCO2	95893401	JHPPSNYEAFBGES-ISJBWFOZSA-N	472.497	3.133	0	1	JGAF	
O=c1n(S(=O)(=O)c2ccc(Br)cc2)nc(Cc2ccccc2)n1Cc1ccco1	103222458	HFWKZFFHWQACRQ-UHFFFAOYSA-N	474.336	3.276	0	1	JGAF	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2	137734902	ROPIWDGDGKMOOV-QXFOSPSKSA-N	460.611	3.123	0	1	JGAF	
CCOC(=O)[C@H]1C(C)=Nc2ccccc2N=C1NC(=O)CCCN1C(=O)c2ccccc2C1=O	169687382	KELFEONNVVNMFT-NRFANRHFSA-N	460.490	3.195	0	1	JGAF	
NC[C@@H](Nc1cccc(-c2cnc3c(NCCN4CCOCC4)nccn23)n1)c1cccc(Cl)c1	169701279	RBVORDMZXGLDPY-OAQYLSRUSA-N	493.015	3.301	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3S(=O)(=O)c1ccc(C)cc1	195161889	HONZOYANONDYOS-TXTKFYIRSA-N	456.564	3.064	0	1	JGAF	
CN1CCC(NC(=O)c2cccc(Nc3nccc(-c4cnc(N[C@H]5CCOC5)c(C#N)c4)n3)c2)CC1	223221001	SQURNKJBSWWGPR-QHCPKHFHSA-N	498.591	3.179	0	1	JGAF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CC[C@@H]4CN[C@H]4C3)cc2)n1	261145674	NUDJGYGPQSSOLT-KVJIRVJXSA-N	450.587	3.425	0	1	JGAF	
CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1	586938946	LVNKICHTSFSXEU-CQSZACIVSA-N	452.540	3.366	0	1	JGAF	
CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1	587218592	JZTMYMZHGVVRFC-KRWDZBQOSA-N	488.566	3.300	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2c(C)nn(C)c2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587342868	QFABPWUBLMSDEO-DHLKQENFSA-N	466.465	3.268	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@@H]([C@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12	587832423	JTZGPOQDWHWBBQ-BHAODNFWSA-N	472.351	3.346	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)NCCC(=O)O)cc2)N1	587842273	TXSPPGKMXXJNEW-FKIZINRSSA-N	485.375	3.139	0	1	JGAF	
O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2ccc(OCCN3CCOCC3)cc2)N1	962707296	PHOUCUCVDIZQQG-SFTDATJTSA-N	468.447	3.244	0	1	JGAF	
C[C@H](C(=O)NCCF)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1	1772579645	RMDXERKSQMXWKW-MAUKXSAKSA-N	480.968	3.127	0	1	JGAF	
NC(=O)c1cccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COc4ncccc4O3)cc2=O)c1	1772656678	PKCRXNYDXRBYDX-JOCHJYFZSA-N	481.508	3.451	0	1	JGAF	
CN1CCCc2c(O)nc(N3CCC4(CC3)C(=O)N(CC(F)(F)F)c3cc(F)cc(F)c34)nc21	1857568889	ZBQDZIKGERQLAW-UHFFFAOYSA-N	483.441	3.290	0	1	JGAF	
O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1nc(Cl)nc2sccc12	1857744747	PJXMBLKZGMAGRE-UHFFFAOYSA-N	454.947	3.473	0	1	JGAF	
CC(=O)O[C@]12C[C@H](C)[C@](O)(CCC3=CC(=O)OC3)[C@]3(C)CCC[C@](C)([C@@H]4CCC[C@@H]4NN1)[C@H]23	2356353576	QXSLYFITPGPAHA-DSGRHXQFSA-N	460.615	3.369	0	1	JGAF	
O=C(NCC(=O)N(C[C@H]1CCCO1)[C@H](C(=O)NC1CCCCC1)c1ccccc1)c1ccco1	13150802	DKDFQMCMMWNQSO-QPPBQGQZSA-N	467.566	3.207	0	3	JGAF	
C[C@@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1	61907815	YGDQAWBNRSNNSC-FQEVSTJZSA-N	468.909	3.146	0	3	JGAF	
COc1ccc([C@H]2N[C@@](Cc3ccccc3)(C(=O)O)[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]23)cc1	13521861	DFZQJCZMGLIVBG-GOIZPCHYSA-N	486.524	3.220	0	1	JGAF	
CC(C)[C@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O	15958000	AGEVFDPCVCSAAH-GNMOFYLKSA-N	488.544	3.170	0	1	JGAF	biogenic
CNC(=N)c1cccc(/C(C)=C(/F)C(=O)Nc2ccc(-c3ccncc3S(N)(=O)=O)cc2)c1	26175474	VZYOPDGWHIAFGF-KGENOOAVSA-N	467.526	3.280	0	1	JGAF	
O=C(O)C[C@@H]1CN(CC(=O)NCC2CCC(Nc3nc4ccccc4[nH]3)CC2)C(=O)c2ccccc21	29128397	VBMAWJUTIRFCFR-JLAWEPINSA-N	489.576	3.364	0	1	JGAF	
COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC	36382100	LDFAJFPHFKEJOI-UHFFFAOYSA-N	476.625	3.475	0	1	JGAF	
COc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Nc2ccc(Cl)cc2)CC1	40411498	ZUVSUDPLFAECAT-NRFANRHFSA-N	496.011	3.400	0	1	JGAF	
CC(=O)O[C@@H]1OCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2c(c1)N[C@@H]1C=CC=C[C@@H]1S2	40487451	ICAMPLIGNURBFB-NHHJNBEHSA-N	485.606	3.006	0	1	JGAF	
CC(=O)O[C@@]1(C)[C@@H](COC(=O)c2ccccc2)O[C@@H](n2cnc3c(Cl)ncnc32)[C@]1(C)F	58583483	KMFXMKZVUZGOKU-PLBGURBNSA-N	462.865	3.284	0	1	JGAF	
CCCC(=O)c1c(O)c(C[C@@H]2C(=O)[C@H](C(=O)CCC)C(=O)C(C)(C)C2=O)c(O)c(C)c1OC	62083752	WDDNPTMYLHEXHB-KDOFPFPSSA-N	460.523	3.289	0	1	JGAF	biogenic
COc1ccc2nc(C)cc(-n3cc(CN4CCN(C(=O)c5ccccc5F)CC4)nn3)c2c1	71294663	CQVXRORAQRUHBG-UHFFFAOYSA-N	460.513	3.230	0	1	JGAF	
COc1ccc(-n2c(C)nc(C(=O)NC[C@H](O)CN3CCN(c4cccc(C)c4C)CC3)c2C)cc1	72105998	OTXWCDFQYUUSSP-DEOSSOPVSA-N	491.636	3.027	0	1	JGAF	
Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@@H](c1ccc(CO)o1)Nc1ccccc1-3	72120346	NZXKSFNLKUOJOQ-OAQYLSRUSA-N	454.486	3.295	0	1	JGAF	
CN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(F)cc2)CC1	73141465	ZYRYEBMCXDHKEN-XMMPIXPASA-N	492.551	3.102	0	1	JGAF	
CCN(CC)CCCNc1nc(NCCCNC(=O)c2ccncc2)nc2cc(OC)c(OC)cc12	82118809	QQDLIMVQEOTAMI-UHFFFAOYSA-N	495.628	3.418	0	1	JGAF	
COc1ccccc1CCNc1nc(N[C@H]2CCCCNC2=O)c2cc(OC)c(OC)cc2n1	82130503	ZYMQJGHWGHLSQZ-SFHVURJKSA-N	465.554	3.391	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c2ccccc2OCc2ccccc2)C1	82198549	YSXSVPDBCZGMQM-RRPUWOKSSA-N	454.567	3.162	0	1	JGAF	
Cn1ccc2cc(-c3cc(C(N)=O)c4[nH]c5cc(C(=O)N6CCOCC6)ccc5c4n3)ccc21	113203332	GRUXSNQAQRIXJV-UHFFFAOYSA-N	453.502	3.446	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(F)c2)[C@@H](N2CCC2)CC3)c1	142421893	SDNGLTSGDWKEGN-DQEYMECFSA-N	498.624	3.263	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4CC[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1	169303227	ZEIXKQRXYSHDPA-WFTGQSOZSA-N	488.554	3.446	0	1	JGAF	
CCCOC(=O)[C@H]1[C@@H]2C(=O)C[C@H](c3ccc(OCC(=O)O)cc32)[C@@H]1C(=O)OCC[Si](C)(C)C	195142325	NPMSMFQXVINOFH-MNAPGUCWSA-N	476.598	3.371	0	1	JGAF	
CCOc1cnc(-c2ccc(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)cc2)nc1N1CCOCC1	205770613	NBUJNNLTTCLBDI-UHFFFAOYSA-N	497.577	3.426	0	1	JGAF	
CN(C)CCSc1ccc(C=c2nc(O)c(=Cc3ccc(Br)cc3)nc2O)s1	253636263	FZOQUHWZXQBDCH-UHFFFAOYSA-N	478.437	3.023	0	1	JGAF	
O=[S@@]1N=C(NCCCN(Cc2cccs2)c2ccccn2)C(NCc2ccccc2)=N1	299807374	BEXNIGHQEWEFKW-WJOKGBTCSA-N	452.609	3.309	0	1	JGAF	
CC1(C)[C@H]2CC[C@]1(C)C[C@@H]2NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCN)C(=O)O	473112169	DIMNQIOXFWXAEU-WFFUTXBBSA-N	464.651	3.148	0	1	JGAF	
Nc1cc(C(=O)O)cc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c1	587248744	CWGANKQYJOFDRY-UHFFFAOYSA-N	495.478	3.433	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(N3CCN(C)CC3)c(S(C)(=O)=O)c1)CC2=O	587489555	VFMCPKQVCDNTOX-QFIPXVFZSA-N	458.580	3.207	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@@H]([C@@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12	587834798	SVZLDMUAEKJETO-VTVHWZRNSA-N	472.351	3.346	0	1	JGAF	
O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccccc1	653833457	YNSXKATXVIZKSB-QFIPXVFZSA-N	452.532	3.182	0	1	JGAF	
CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCC3)cc2)n(CCC)c1=O	653840573	ABDRPDMPTGJLDQ-UHFFFAOYSA-N	480.613	3.196	0	1	JGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]12CC[C@H](CC(C)C)C2	961784623	LAICWVINPUVIHA-ULKKMRMTSA-N	491.632	3.420	0	1	JGAF	
O=C(O)c1cccc2c1CCN[C@@]21C=CN(C[C@@H]2CCCO2)C(=O)[C@H]1Cc1ccc(F)cc1	963124968	RLRKIXQSRRQQPD-CNPGNWEMSA-N	450.510	3.259	0	1	JGAF	
O=C(O)c1cccc2c1CCN[C@@]21C=CN(C[C@H]2CCCO2)C(=O)[C@H]1Cc1ccc(F)cc1	963124972	RLRKIXQSRRQQPD-RTGAMMJTSA-N	450.510	3.259	0	1	JGAF	
O=C(c1cccc(C(F)(F)c2nnc(O)c3c2CCCC3)c1)N1CCn2c(nnc2C(F)(F)F)C1	1772622907	ICZZOUXDPATZLF-UHFFFAOYSA-N	494.424	3.467	0	1	JGAF	
Cc1c(C(=O)N2CCc3nc(-c4ccccc4Cl)sc3C2)cnn1-c1nc(=O)c2cccn2[nH]1	1857589579	KVWPTHWYNUVWGR-UHFFFAOYSA-N	491.964	3.492	0	1	JGAF	
COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@H](CCCO)CC[C@H](C)O)OC(C)=O)ccc1O	2356367701	CGJJKYQBYVLBKI-NCDVDMNXSA-N	454.560	3.137	0	1	JGAF	
Cc1nc(CN2CCN(C(=O)CCc3nnc(Cc4c[nH]c5ccccc45)o3)CC2)cs1	13636965	UYNUJSYJOKFDTJ-UHFFFAOYSA-N	450.568	3.184	0	3	JGAF	
Cc1ccc(NC(=O)Cc2cccc(OC(F)(F)F)c2)c(S(=O)(=O)N2CCOCC2)c1	201471791	HDKSNXFGSFVNJH-UHFFFAOYSA-N	458.458	3.096	0	3	JGAF	
CCOC(=O)[C@H](Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCN(C(C)=O)CC2)cc1	13782195	CHQXLRNPLPTCQO-RUZDIDTESA-N	494.592	3.011	0	1	JGAF	
Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(Br)cn4)cc[nH]c3=O)nc12	29040946	WRCHNEFMYQRRJZ-UHFFFAOYSA-N	498.385	3.134	0	1	JGAF	
COc1cc([C@H]2c3cc(OC(C)=O)c(OC)cc3C[C@H]3[C@@H](OC)OC[C@H]23)ccc1OC(C)=O	34204796	QFTGGWJREMMXRH-DRTRNHDVSA-N	456.491	3.478	0	1	JGAF	
CCCCNc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OC(C)C)O[C@H]2[C@@]1(C)F	66262525	MIBQYZAOGHPVCH-MDALUCBDSA-N	458.431	3.195	0	1	JGAF	
Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC34CC4)c(Cl)c2)n1	72124915	SKDYZXWYDRSLQY-UHFFFAOYSA-N	462.945	3.403	0	1	JGAF	
COCCNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccc(-c3ccccc3)cc2)n1	82154207	MJUWFUHTSJQUTK-UHFFFAOYSA-N	459.550	3.173	0	1	JGAF	
CCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2	82182300	DQPMKFHRIJDNMT-ISKFKSNPSA-N	485.625	3.449	0	1	JGAF	
O=S(=O)(c1cccs1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1	95875091	XJRDQLOSBDHHNP-JENIJYKNSA-N	471.442	3.124	0	1	JGAF	
CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccccc4Cl)cc3C(=O)N2C)O1	95888910	UHDLLTHCROIAGO-JJXUHFIVSA-N	471.941	3.109	0	1	JGAF	
CCOC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)c2c(nn(-c3ccccc3)c2O)C[C@@]1(O)OCC	102958880	QBHKFWZGMORRNO-NIRIFSCTSA-N	452.507	3.179	0	1	JGAF	
O=C(NCc1cccc(OCCOc2nc[nH]n2)c1)c1nc2scc(-c3ccsc3)c2c(=O)[nH]1	114404853	JIGTYQYUFDNDAW-UHFFFAOYSA-N	494.558	3.219	0	1	JGAF	
C[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CCC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1	168031547	OXVWZANAYNMHFE-INIZCTEOSA-N	485.610	3.076	0	1	JGAF	
COc1ccc(F)c(F)c1-c1nc(C(=O)Nc2cnn(C)c2[C@@H]2CC[C@@H](N)[C@@H](F)CO2)c(N)s1	216888625	UCQWIJPGVPOLQD-WDMOLILDSA-N	496.515	3.182	0	1	JGAF	
C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2cccc(C(F)(F)F)c2)no1	226130590	MNEAZYGMJQUBOF-WDMOLILDSA-N	464.404	3.425	0	1	JGAF	
CN1CC[C@H]2N=C(C(=O)N[C@@H]3CCCC[C@@H]3CNC(=O)c3ccc(Cl)s3)S[C@H]2C1	299867600	QJEWILQHRRKCKQ-KQTLUZQSSA-N	455.049	3.024	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(Br)c(O)c2[nH]1	586945368	HFDGZABRZAAVHT-LBPRGKRZSA-N	466.357	3.464	0	1	JGAF	
COC(=O)[C@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587530624	GDSSHIGPCNXVSB-NQIIRXRSSA-N	481.979	3.317	0	1	JGAF	
CCN1C(=O)c2cc(OC)cc(OC)c2[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O	587581289	GUBBXHWUXOQEKB-HFZDXXHNSA-N	475.453	3.269	0	1	JGAF	
Nc1ccc(O)c2c1C1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1c(N)ccc(O)c1C2=O	587581294	VRBBYMGRFWIVGY-QHCPKHFHSA-N	482.448	3.418	0	1	JGAF	
Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587581550	WGANRMZSOMFBEO-HSZRJFAPSA-N	480.480	3.171	0	1	JGAF	
Cc1nn(C)cc1[C@]1(CCN2CCOCC2)N[C@H](C)Cc2ccc(F)c(Br)c21	587758159	QDQRHFOBIGANNP-SZNDQCEHSA-N	451.384	3.130	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2S(=O)(=O)N2CCOCC2)N1	587841512	QWTVOHBXDMHOQH-RNODOKPDSA-N	469.376	3.233	0	1	JGAF	
O=C(O)CCCN1C(=O)[C@@]2(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2ccccc21	963191293	OVQZHYWPDGBNPG-SPLOXXLWSA-N	482.842	3.413	0	1	JGAF	
Cc1cc2c(cc1O)[C@@](CCCC(=O)O)(c1cccc(I)c1)N[C@H](C(=O)O)C2	963505381	AIDZRRCTJBEECW-LAUBAEHRSA-N	495.313	3.403	0	1	JGAF	
Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)N[C@](C)(CO)c1nnc(C2CC2)o1	1772612808	BJPIDDZPSSUZOY-XMMPIXPASA-N	453.543	3.500	0	1	JGAF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(F)cnc32)cc1N[C@H]1CC[C@H](F)C1	1772635547	DYBZYXWEMQGBKG-DHSIGJKJSA-N	462.476	3.096	0	1	JGAF	
O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1ccc(F)c[n+]1[O-]	1772638896	GIDGRQZSWJVNIP-UHFFFAOYSA-N	454.546	3.372	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cn1ccc(C(C)(C)C)n1	1857607688	CPJWKHVICZOPSC-UHFFFAOYSA-N	459.554	3.463	0	1	JGAF	
C[C@H](Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC(=O)N1c2ccccc2Sc2ccccc21	1857767133	BQJDCXIOYPVMFN-CQSZACIVSA-N	463.519	3.262	0	1	JGAF	
CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](OC(=O)CC(C)=CC(=O)O)[C@H](O)C[C@H](C)[C@@H]2[C@]1(C)C(=O)CCO	2356793352	KJWAVLVCRZZPRH-KURFWDCDSA-N	450.572	3.142	0	1	JGAF	
CC1=C(C(=O)N2CCCCCC2)C[C@H](CC(=O)NCCCN(C)C)C(=O)N1Cc1ccc(F)cc1	95599498	XHYBYPGNRJHBKY-JOCHJYFZSA-N	486.632	3.309	0	3	JGAF	
CN(C)c1cccc2c(S(=O)(=O)NCCN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cccc12	199473317	HCQWOQZKWPNKHL-UHFFFAOYSA-N	493.633	3.164	0	3	JGAF	
CCCCN(C)C(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1	28093112	FTEIONVMYDXFQM-UHFFFAOYSA-N	463.648	3.244	0	1	JGAF	
Cc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)C(C)C)cc1C	29557288	MCHKHUNESRIYCD-AQNXPRMDSA-N	497.558	3.321	0	1	JGAF	
CN1CCN(Cc2cccc(C(=O)NCc3cccc(-c4cccc(CN5CCNCC5)c4)c3)c2)CC1	35803355	AAADPBLPXCELKR-UHFFFAOYSA-N	497.687	3.436	0	1	JGAF	
Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NC[C@H](O)c3ccccc3F)nn2)CC1	45336143	GNPRRBLFZQIRCI-QHCPKHFHSA-N	462.525	3.487	0	1	JGAF	
COc1cc2nc(N3CCC(CNC(=O)c4cccc5cccnc45)CC3)nc(N)c2cc1OC	45338861	LIDSHKRACRNIHJ-UHFFFAOYSA-N	472.549	3.424	0	1	JGAF	
CC(C)CCN1C(=O)[C@@H](NC(=O)Nc2ccccc2)C(=O)N(CCN(C)C)c2ccccc21	72175547	ZLYQBVDEPMBDMC-JOCHJYFZSA-N	451.571	3.164	0	1	JGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4ccncc4)C3)nc(NCc3ccco3)c2cc1OC	82119222	SKNMJODXBIWZOP-KRWDZBQOSA-N	474.521	3.256	0	1	JGAF	
COc1ccc(CCNc2nc(N3CCC(C(N)=O)CC3)nc3cc(OC)c(OC)cc23)cc1OC	82128605	VPCRAMBZVIDKEQ-UHFFFAOYSA-N	495.580	3.021	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc2OC[C@@H](C)NC[C@@H]1C	95687374	CMLLQIMEAREFIZ-DMPWYTOCSA-N	496.029	3.234	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C)O3)cc1	95854327	RFICUQLTBWEIAN-DGGJZMOXSA-N	470.570	3.121	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)CCN(C)C	95872892	IEBNCDQMHLDDBS-YPCDYVTLSA-N	481.637	3.122	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1F	95900293	RQLOITHXBXVBKT-DOYXTRFRSA-N	468.525	3.265	0	1	JGAF	
CCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1	95900841	UMXSQZGGXDMCPL-QXPQREGVSA-N	457.502	3.380	0	1	JGAF	
CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1	114106809	CWURGVONIKKCDS-IBGZPJMESA-N	453.499	3.239	0	1	JGAF	
CN1CCC[C@H]1C(=O)NC(C)(C)C(=O)Nc1nc(-c2ccc(F)cc2)n(Cc2ccccc2)n1	118716928	CIUHYJMWRUFHCP-FQEVSTJZSA-N	464.545	3.060	0	1	JGAF	
CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCCNC4=O)c2)cc1	203859108	JUSRIKNFDVCUMP-UHFFFAOYSA-N	462.575	3.457	0	1	JGAF	
Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3C(=O)Nc3cccc(O)c3)n(-c3ccccc3)c(=O)c12	209002691	KEWDMJSHPHKUCI-INIZCTEOSA-N	496.531	3.297	0	1	JGAF	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2c(Br)cnc(Br)c2[nH]1	586930893	VCZYNOVQRXLDIB-UHFFFAOYSA-N	476.150	3.018	0	1	JGAF	
Cc1nn(CCC(=O)N2CCOCC2)c(C)c1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587753984	CHCADTRMEUPHFY-QKFKETGDSA-N	493.421	3.448	0	1	JGAF	
COc1ccc2c(c1OC)[C@@]1(CC(=O)CN(C(=O)OC(C)(C)C)C1)N(C(=O)c1ccccc1N)CC2	963141295	NUUXTLUFEBUNMH-MHZLTWQESA-N	495.576	3.390	0	1	JGAF	
N=C1N[C@@]2(c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F)CO[C@@H](CF)C[C@H]2CC1(F)F	1911573416	YTDOAMKMBQFAAC-SCLGINMFSA-N	485.413	3.350	0	1	JGAF	
Cc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1	1911583935	NKJNVOMIMJPTCT-VRFYTPIESA-N	464.949	3.382	0	1	JGAF	
CO[C@@H]1[C@H](C)O[C@H](Oc2cccc(CCCCCCCCCCC(=O)O)c2N)[C@H](O)[C@H]1O	2356542065	LXWXLGKTWZOGQR-RIYPIFPCSA-N	453.576	3.267	0	1	JGAF	
CCOC(=O)[C@@H]1C(C(=O)OC)=C(c2ccc(F)cc2)c2ccccc2N1S(=O)(=O)C(F)(F)F	13814212	IEBRDQLLOTVAFY-SFHVURJKSA-N	487.427	3.402	0	3	JGAF	
COC(=O)C1=C(c2cccc3c2S(=O)(=O)c2ccccc2-3)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1	36388442	PXHBRNZISSQDHE-HRAATJIYSA-N	494.569	3.115	0	3	JGAF	
CN(C(=O)CCCOc1ccc2c(c1)CN(CC(=O)N1CCCCC1)C(N)=N2)C1CCCCC1	26258501	CESDTWPSVRIIIH-UHFFFAOYSA-N	469.630	3.411	0	1	JGAF	
CCC[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H](CCCCN)N(Cc2ccccc2)C1=O	26384188	IUNBBPBHNHLOBL-DHIUTWEWSA-N	450.583	3.434	0	1	JGAF	
O=c1c(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccc3)n2)n2n1CC1(C2)OCCO1	28359283	MWLNKMBINMJABF-UHFFFAOYSA-N	459.481	3.282	0	1	JGAF	
O=C(N[C@@H](C(=O)N1CCC(CN2CCC[C@H]2CO)CC1)c1ccccc1)c1ccc2cc[nH]c2c1	28957259	XTSZQMFNQCTYNK-AZGAKELHSA-N	474.605	3.334	0	1	JGAF	
Cc1ccc(CN2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)s1	45498365	UNWOZKZPSHXYML-SFHVURJKSA-N	456.547	3.135	0	1	JGAF	
CC(C)CNC(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)c2ccccc12)C(=O)NCC(C)C	49111138	LVLAHGQRKZCMGM-HXUWFJFHSA-N	482.046	3.465	0	1	JGAF	
CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@](C)(CC(C)(C)O)OC3)cc1	71319062	SOAONDOGFZWZCO-DEOSSOPVSA-N	455.559	3.028	0	1	JGAF	
Cc1c2c(n3c1CCCN(C(=O)CN(C)C)[C@H](C)CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O	71334140	XOOICAGLQDMDTC-QGZVFWFLSA-N	493.652	3.177	0	1	JGAF	
NC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)n2CCCO	82191243	UGTHMIOWIRERJA-IBGZPJMESA-N	475.471	3.271	0	1	JGAF	
Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCC(N3CCOCC3)CC2)c2nc[nH]c2n1	84668621	VTVFXMBBPOVLTQ-UHFFFAOYSA-N	492.628	3.297	0	1	JGAF	
Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2cc(F)ccc2Cl)c2ccc(C(=O)O)cc21	95564285	CSYFJLPYVQTDCQ-MRXNPFEDSA-N	483.931	3.355	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2OC[C@@H](C)NC[C@@H]1C	95567611	COKDVTXOINHTAY-NXHTTZLHSA-N	484.553	3.153	0	1	JGAF	
CC(=O)N1CCN(c2nc(N[C@H](C)c3cnc4ccccc4c3)c3c(n2)C(=O)N(C(C)C)C3)CC1	95581393	UCUPKBZOPSOXOE-QGZVFWFLSA-N	473.581	3.231	0	1	JGAF	
COc1cccc(NC(=O)Nc2ccc3c(c2)OC[C@@H](C)NC[C@H](C)[C@@H](OC)CN(C)C3=O)c1	95690103	NAQHKEYVSHPAHI-MFEFFIJZSA-N	470.570	3.433	0	1	JGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)NC(C)C)O3)cc1	95818607	LOFRNWXAKLTUSI-IXFSTUDKSA-N	484.597	3.027	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@@H]21	95892245	QPPZTCSJKCDANZ-XKGZKEIXSA-N	497.514	3.265	0	1	JGAF	
CNC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2	103235600	SBOAUFSJWHZZRA-SFHVURJKSA-N	461.946	3.006	0	1	JGAF	
Cc1ncc2cc(C(=O)Nc3cc(C(=O)N[C@@H](CCN)c4ccccc4)ccc3Cl)c(=O)[nH]c2n1	103250275	YBASBPWQGVPOIX-FQEVSTJZSA-N	490.951	3.352	0	1	JGAF	
COc1ccc(CC[C@@]2(C3CCCC3)CC(=O)[C@H](Sc3nnnn3C)C(=O)O2)cc1Cl	169719624	IGUUNGRBJZTGJP-RXVVDRJESA-N	464.975	3.411	0	1	JGAF	
CCOc1ccc([C@@H](CN2CCC(N3CCCCC3)CC2)N2CCN(CCOC)CC2)cc1	198339276	FHLWAKJKSJHJEL-HHHXNRCGSA-N	458.691	3.341	0	1	JGAF	
CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NC1(C(=O)O)CC1	261095896	FJLPBYYWEBALPV-UHFFFAOYSA-N	475.542	3.473	0	1	JGAF	
CCCS(=O)(=O)N1CCC(c2nc3c(I)cnc(Cl)c3[nH]2)CC1	586953307	SIOFXNXUQIQGQT-UHFFFAOYSA-N	468.748	3.135	0	1	JGAF	
CCOC(=O)c1ccc(-n2c(N3CCN(C)CC3)nc3c(Br)cccc3c2=O)cc1	1857596534	WGJUKKHMEJMGDJ-UHFFFAOYSA-N	471.355	3.077	0	1	JGAF	
COC(=O)C1=C(CN2CCC(F)(F)C2)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1	1857596775	PIJUQUXLWLHSDC-FQEVSTJZSA-N	450.486	3.316	0	1	JGAF	
Cc1nc(NC(=O)C2(N)CC2)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1	1857635448	WVKFUEFQRMFFMS-UHFFFAOYSA-N	463.972	3.398	0	1	JGAF	
N=C1COC[C@](c2c(F)ccc(NC(=O)c3ccc(Br)cn3)c2F)(C(F)F)N1	1857752025	VIYMANLLXZUNSR-KRWDZBQOSA-N	461.213	3.432	0	1	JGAF	
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)CO)cc2)n1	1857754474	WVUXKGMCPCJLAI-UHFFFAOYSA-N	498.971	3.357	0	1	JGAF	
COc1cc(OC)c(CNS(=O)(=O)c2ccc3oc(=O)c(Br)cc3c2)c(OC)c1	1911574938	HYNSTAANFBBKAT-UHFFFAOYSA-N	484.324	3.060	0	1	JGAF	
COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@](O)([C@H](NCC4CC4)C2)[C@H]31	1911575566	GPFYTZGRAPKEKT-TWXRZAFQSA-N	464.562	3.122	0	1	JGAF	
CC(C)[C@H](O)CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356533787	SOWQHVUKEGVMMG-UEFZOPBSSA-N	452.676	3.496	0	1	JGAF	
COc1cc(OC)c2c(c1)O[C@]1(c3ccc(OC)c(O)c3)[C@H](c3ccccc3)C[C@@H](O)[C@]21O	2356553837	FFOJTWZTKFHJNE-PWBQRVIASA-N	450.487	3.442	0	1	JGAF	
CC(=C[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@H]1OC(=O)C=CCCC=CC=C[C@@H]1C	2356621106	OYOKHBHOTQDIPM-SDAMWNBASA-N	457.567	3.342	0	1	JGAF	
CC1=CC(=O)OC1=C[C@H](O)[C@](C)(O)CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]21C	2356670055	YHWTVTZOKPMZJZ-NZPYJZCCSA-N	450.572	3.324	0	1	JGAF	
Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1	4388569	TXBBCCNMFHSUFW-NFBKMPQASA-N	494.596	3.214	0	3	JGAF	
CCOc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1	4075583	QQHFEVSIYXOYOA-CQOQZXRMSA-N	464.566	3.028	0	1	JGAF	
O=c1c2sccc2n(Cc2cc(=O)n3ccccc3n2)c(=O)n1-c1cccc(C(F)(F)F)c1	8593037	NBWZXIHVUZTIRB-UHFFFAOYSA-N	470.432	3.289	0	1	JGAF	
COC(=O)[C@@H](Cc1cccc(C(=N)N)c1)[C@H](C)NC(=O)c1ccc(-c2cccc(CN)c2)cc1	13529543	XFKVLKLCLYJKNF-XDHUDOTRSA-N	458.562	3.247	0	1	JGAF	
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CSc2ccccc2)CC1	40424291	UTSCGAOXEYZORQ-UHFFFAOYSA-N	478.014	3.461	0	1	JGAF	
CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)Nc1nccc(N)n1)C(C)(C)C)N(O)C=O	45302202	SQBPGHRZCRAONO-WSTZPKSXSA-N	476.622	3.131	0	1	JGAF	
C[C@@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1cc2c(-c3ccccc3)nn(C)c2s1	45357293	WMLCUAJFETWDAU-KRWDZBQOSA-N	461.595	3.032	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)/C=C/c2ccccc2OCC)C1	82207477	LKOUGOAGYVWZAA-AAYYTPPASA-N	458.599	3.304	0	1	JGAF	
C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O)CC(C)(C)C	82237069	APVLBFBCDOCRCA-UWJYYQICSA-N	493.048	3.014	0	1	JGAF	
CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@@]3(CCNC3=O)C2)CC1	84669020	DWNZWIZWHMBJCI-RUZDIDTESA-N	483.638	3.249	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)NC[C@H](C)[C@@H](OC)CN(C)C3=O)c1	95667777	SWRDXXXACXRYEW-QQMNAOGKSA-N	455.555	3.041	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95690311	YOWCQSGRJVNXNF-QQMNAOGKSA-N	459.587	3.168	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)Cc1ccncc1	95703056	CSSNCBUDKFUBFT-RLSLOFABSA-N	496.633	3.044	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1cccc(Cl)c1)CC31CN(C(C)=O)C1	95864847	QCLXZXGYBCUBNN-QFIPXVFZSA-N	453.970	3.489	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1	95888364	PIZROLGKRQBPIO-RRPUWOKSSA-N	465.550	3.236	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]1CO2	95888888	YEMFESRATMBZKM-UMXIMWEHSA-N	491.588	3.089	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@H]2[C@H]2c4ccc(Cl)cc4CCN2C3=O)cc(OC)c1OC	100405823	XKMZDPUECWRNRR-CNNODRBYSA-N	498.963	3.438	0	1	JGAF	
CC(C)CO[C@H]1CCCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)C1	261153739	PLALKTRHBMUZHB-UFYCRDLUSA-N	463.648	3.420	0	1	JGAF	
CCCn1c(N)c([C@@]2(C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)nc1=O	587710901	VEWAHCSSEIUSJV-QPFGOUBPSA-N	479.272	3.183	0	1	JGAF	
COc1cccc(-n2c(N)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(O)nc2=O)c1	587760976	RMSDNHOMEPKUGZ-MLCYQJTMSA-N	475.318	3.054	0	1	JGAF	
CCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)C[C@@]12NCCc1cnc3c(OC)cccc3c12	963044732	CINIIOQZRYLZDH-DQEYMECFSA-N	455.555	3.405	0	1	JGAF	
CSc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1C(=O)Nc1cc(F)c(F)c(F)c1	1857573930	RANHYSJUFDBZCI-UHFFFAOYSA-N	460.499	3.224	0	1	JGAF	
COc1ccc(OC)c([C@H](C)n2cnc3ccc(-c4ccccc4S(N)(=O)=O)cc3c2=O)c1	1857577759	PHUPQQXOHADNPR-HNNXBMFYSA-N	465.531	3.337	0	1	JGAF	
O=C1C[C@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3nc(C(F)(F)F)cs3)CC2)N1	1857599325	BMONIVGGZDYBJX-CQSZACIVSA-N	455.384	3.361	0	1	JGAF	
COc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)cc(OC)c1	201444903	OGSSUZJKEKVRIX-KRWDZBQOSA-N	455.536	3.291	0	3	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCC(C)(C)CO	770970	BRMCAZYZMKEFPD-UNMCSNQZSA-N	486.565	3.338	0	1	JGAF	
CC(=O)[C@H]1[C@@H](c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N[C@@]1(O)C(F)(F)F	12377592	AYGNXWODYGPIQA-WDYCEAGBSA-N	450.442	3.411	0	1	JGAF	
O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccccc1	13438527	VXONPVFJSPELTA-MSOLQXFVSA-N	471.362	3.479	0	1	JGAF	
CC(=O)O[C@@H]1OCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C(C)C)[C@H]1Cc1ccccc1	26470546	NVKJQZDPANYIKB-ZDXQCDESSA-N	454.523	3.254	0	1	JGAF	
O=C(Nc1ccccc1)OCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	27887896	XOEACJRWPRVYFO-MHZLTWQESA-N	483.480	3.308	0	1	JGAF	
O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1	33708103	CIKHYOUWOUAOND-OSPHWJPCSA-N	465.506	3.111	0	1	JGAF	
C/C=C\[C@H](CC(=O)NCC[C@H]1CN(S(=O)(=O)C(F)(F)F)c2ccccc21)CC(=O)OC	33917305	HCSOIGCKTKAPKO-IDQBRBTGSA-N	462.490	3.092	0	1	JGAF	
COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(NC(C)=O)c3C)CC2)ccc1Cl	95581232	HIBOFUWKSSPSRJ-UHFFFAOYSA-N	473.883	3.180	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN[C@H](C)CO2	95688090	YUATXDIODQVPDV-QZMQVMSPSA-N	455.555	3.041	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95701387	SRWCIXUXRZGSNR-FGSXEWAUSA-N	464.628	3.281	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccn2)Oc2ncc(C3=CCCC3)cc2C1=O	95731262	HJKYHUWIGCJTPR-IEGUWTFLSA-N	464.566	3.036	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cc(F)cc(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21	95888484	RHORCFGZVVYMBQ-ILZDJORESA-N	460.433	3.072	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccccc4Cl)cc3C(=O)N2C)O1	95889463	OHGZFJGEKQRUJI-BUKVSMQUSA-N	485.968	3.499	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)Nc3ccc(Cl)cc3)O[C@H]2CO)cc1	95906136	GMTJVRYCDPGUFT-TYPHKJRUSA-N	482.002	3.047	0	1	JGAF	
CC(C)CC(=O)N1CCC(n2ncc3c(Oc4ccc(S(C)(=O)=O)cc4)ncnc32)CC1	103259044	XEYZWQDXEHTOKO-UHFFFAOYSA-N	457.556	3.232	0	1	JGAF	
CN(C)S(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2	117337917	WWZMTETXZDYGGM-QFIPXVFZSA-N	464.031	3.424	0	1	JGAF	
CCCC1=NC(=O)N[C@H](c2cc(Cl)cc(OC)c2OCC(=O)OCC)[C@@H]1C(=O)OCC	169687671	LXVUQLCKBGDJCA-QZTJIDSGSA-N	454.907	3.475	0	1	JGAF	
CCOC(=O)/C=C1\[C@H]2[C@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@H]1CC[C@H]2O1	253854808	STJKPKXVKRLZAP-FZFSHVGZSA-N	471.517	3.117	0	1	JGAF	
Cc1cc2nc(O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCC(O)(C(F)(F)F)CC1	261105615	HJJDQDPZPWVSFF-UHFFFAOYSA-N	478.471	3.479	0	1	JGAF	
COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1cccc(C2(O)COC2)c1	261182077	WHZLFTXZUZOMMM-FQEVSTJZSA-N	466.465	3.060	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](N)c4ccsc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587028147	WFVPQCVIRLGGBD-FQEVSTJZSA-N	494.602	3.271	0	1	JGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(Cl)cc2[nH]1	587040890	UMECHVJXKXLBNT-RNVRALISSA-N	479.050	3.228	0	1	JGAF	
COc1cc2c3c(c1)O[C@H](c1cccc(C(=O)NCCNC(=O)OC(C)(C)C)c1)[C@@H](C2)C3=O	587426911	APEBZINJSIAMED-PGRDOPGGSA-N	452.507	3.438	0	1	JGAF	
CC(C)(C)OC(=O)NC[C@H]1Cc2c3cccc2[C@@]2(CCCc4cc(S(N)(=O)=O)ccc42)N1C3	962644728	WYTQNOJAPLTGKX-CJAUYULYSA-N	469.607	3.179	0	1	JGAF	
CNC(=O)[C@H](C)Oc1ccc(Br)cc1[C@H]1N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963217956	BCWIUFZLSBTUKH-VYAXVDJTSA-N	484.350	3.199	0	1	JGAF	
C[C@H](O)CN1CCN(C(=O)C[S@@](=O)C(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1	1772577622	NXRPCOQBTJOWMW-BEIWTESXSA-N	469.434	3.357	0	1	JGAF	
N=C(N)c1ccc(C[C@H]2NCCn3c2nc2cc(C4(C(=O)N5CCCC5)CCC4)ccc23)cc1	1772611340	RJAOUGLYTLQSDK-JOCHJYFZSA-N	456.594	3.251	0	1	JGAF	
COc1ccc(/C=C2\NC(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C2=O)cc1OC	1857603102	QIDYVSYCHRPJFP-UZYVYHOESA-N	494.592	3.208	0	1	JGAF	
C[C@@H](CO)CCC[C@@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356636530	LOHYQIICSUGJLE-DYOABZDXSA-N	452.676	3.353	0	1	JGAF	
CC(C)=CCCC(C)=CCC[C@]1(C)Oc2c(c(O)cc3c2CN([C@H](CO)C(=O)O)C3=O)C[C@@H]1O	2356638406	BWPFIDWJPVFHKS-QTISVLPJSA-N	473.566	3.321	0	1	JGAF	
CC(=O)O[C@@H]1CC[C@](C)(O)[C@H]2O[C@@H](C[C@]1(C)O)[C@@H](C(C)C)[C@@H]2OC(=O)C=Cc1ccccc1	2356873895	YJYNHMDZMPPIJI-LGVMQDIQSA-N	460.567	3.269	0	1	JGAF	
CC(C)CN1C(=O)C[C@]2(C(=O)N(C)c3ccc(NS(=O)(=O)C4CC4)cc32)[C@@H]1c1ccccc1	203470202	YJIVNNXDJNZCEV-UKILVPOCSA-N	467.591	3.435	0	3	JGAF	
Cc1cc2ncc(=O)n(CC(=O)N3CCC[C@H](c4ccccc4)[C@@H]3CN3CCOCC3)c2cc1C	29044819	HOXGYLKYFIXRJK-BVAGGSTKSA-N	474.605	3.120	0	1	JGAF	
N[C@H](c1ccccc1)[P@](=O)(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CO)C(=O)O	29209632	AMVYHACYWKNDDZ-SGNDLWITSA-N	496.500	3.002	0	1	JGAF	
CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(CO)[C@@H]1CCC[C@]21CO1)C1=CC(=O)OC1	31495688	QHHXLQKFECWSRR-JFTREPHWSA-N	492.609	3.343	0	1	JGAF	
CCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2ccc(CN3CCN(C)CC3)cc12	58541025	YZOBHJRKWNHHMA-UHFFFAOYSA-N	469.607	3.076	0	1	JGAF	
NC(=O)[C@H](N[C@H]1CCc2ccccc21)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1	73169732	REYOKDJNEKBDIB-UHZCLNLJSA-N	457.496	3.487	0	1	JGAF	
CN(CCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1)c1ccccc1	82212354	PJFGZHASXRXPDX-UKILVPOCSA-N	479.625	3.299	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C	95679698	BREVZCHILCNKPX-RRQZXNHTSA-N	480.609	3.436	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccn1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95680799	CTWNRTLHJUTSKJ-IECBHUPTSA-N	496.608	3.467	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C	95681056	MZKHETAQBTVJKU-WOGXIUBCSA-N	484.597	3.451	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C	95688006	HHBCSEORFJFTKF-IEGUWTFLSA-N	460.619	3.433	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)O3)cc1	95853967	SUNAOXUOVNSLFK-NXMSCROESA-N	484.597	3.050	0	1	JGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Cl)cc2)O1)NCc1cccc(F)c1	95886496	KQYUNFJNSHJWKC-YCAMKHIRSA-N	476.976	3.295	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCC1	95899256	IXCVUUQJXDNEMP-FNVZBELISA-N	494.544	3.111	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCC1CC1	95899313	ZVXDGCNXWXNHJN-YCYVKTGYSA-N	457.571	3.052	0	1	JGAF	
COC(=O)c1ccc(CCN2C[C@H]3[C@H](NC(=O)[C@](O)(c4ccccc4)C4CCCC4)[C@H]3C2)cc1	101122880	YGHIXHGNVUQBRE-FQJHJXCSSA-N	462.590	3.140	0	1	JGAF	
NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@H](Nc4ccc(C(F)(F)F)cn4)C1)[C@@H](C3)C2	101371335	MREFPLHQTKDQLT-SCLRWZCFSA-N	452.477	3.403	0	1	JGAF	
CC[C@]1(C(=O)N[C@@H]2[C@H]3CC4C[C@@H]2C[C@@](O)(C4)C3)CCCN1S(=O)(=O)c1cccc2cccnc12	101543935	MLESUAMUQMNOHS-IRFVOILESA-N	483.634	3.224	0	1	JGAF	
COc1ccc(NC(=O)C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1	102252742	NAJVFJBNASDCOA-TUKZGULFSA-N	469.003	3.232	0	1	JGAF	
CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OC)cc(OC)c23)c1	143497436	CBKNUIDRLNIWKI-UHFFFAOYSA-N	472.445	3.240	0	1	JGAF	
O=C(C[C@@H]1CCCOC1)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1	147533085	UIWGASRGCHQVHR-FDFHNCONSA-N	457.615	3.419	0	1	JGAF	
CC(C)NS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N(C)C)cc2)nc2c1CCN2	221671948	NFFWYWZCRUNCCL-UHFFFAOYSA-N	495.609	3.320	0	1	JGAF	
NCC[C@H](Nc1nccc(-c2cnc3c(N[C@H]4CC[C@H](N)CC4)nccn23)n1)c1ccccc1	261083092	CAJDFWNCCCNSKI-UFYCRDLUSA-N	457.586	3.370	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3c(F)cnc(Br)c3[nH]2)C(C)C)cc1	586932135	BBLHJMFDHFDWMR-HNNXBMFYSA-N	498.378	3.171	0	1	JGAF	
COC(=O)N1C[C@@H]2Cc3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)C[C@H]2C[C@@H]1C(=O)O	586987796	GJFGWMLEUJBISK-WTOJCKNJSA-N	458.470	3.408	0	1	JGAF	
COC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587435684	IDWGZKOXXSYVRW-WYEJZRMESA-N	451.475	3.013	0	1	JGAF	
CCOC(=O)C[C@]1(CCS(=O)(=O)c2ccc(C)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587450736	UPKBPTPKOUMCCI-DVECYGJZSA-N	458.532	3.307	0	1	JGAF	
CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587584408	XQADMNFSJDLXQY-VLVQHTJOSA-N	455.463	3.434	0	1	JGAF	
CN(C)C(=O)c1ccc2c(c1)[C@](CSc1ncc(CO)n1C)(c1ccc(Cl)cc1)NCC2	962927331	QLUQYQIEMOLXBS-DEOSSOPVSA-N	471.026	3.449	0	1	JGAF	
CCn1cc([C@]2(CN3CCOCC3)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c(C)n1	963186430	TZYHEORWKGGOTF-PZJWPPBQSA-N	486.922	3.058	0	1	JGAF	
COc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc5cc(Cl)ccc5o4)C[C@@H]3C2)c1	1772577065	OGLIGWBPLMNRNF-GASCZTMLSA-N	464.913	3.279	0	1	JGAF	
O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@H](NCCN1CCOCC1)CC3	1772605439	FJSCNYYPQPQONC-JOCHJYFZSA-N	474.630	3.439	0	1	JGAF	
NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2	1857542651	FVFPYWYYJOGROX-SSUZURRFSA-N	491.765	3.082	0	1	JGAF	
CN(C)c1ccc(C(=O)N2Cc3ccc(C(=O)NC[C@@H](O)CN4CCc5ccccc5C4)cc3C2)cc1	1857576789	DUQHYFJHWKPYMW-MUUNZHRXSA-N	498.627	3.058	0	1	JGAF	
N=C1NC(N2CCOCC2)=N[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)N1	1857597077	QQVZEHPKOCENGR-FQEVSTJZSA-N	480.370	3.116	0	1	JGAF	
Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(CC(F)F)CC5)ccn4)[nH]c3c2)n1	1857617737	WNLZXWKRUIEXHK-UHFFFAOYSA-N	454.485	3.443	0	1	JGAF	
CCCCOc1cc2nc(N3CCN(C)CC3)[nH]c(=NC3CCN(C(C)C)CC3)c2cc1OC	1857772117	MOZJVEHGNCSBAX-UHFFFAOYSA-N	470.662	3.276	0	1	JGAF	
CC(C)[C@H](O)CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356313430	YXZLPNDTHIUGCM-ODQCECPUSA-N	452.676	3.352	0	1	JGAF	
N[C@H](CS[C@@H](C=CC=CC=CCC=CCCCCC(=O)O)[C@H](O)CCCC(=O)O)C(=O)O	2356399826	HVLRBLGTGJGVCX-AQNXPRMDSA-N	469.600	3.376	0	1	JGAF	
CC(=O)[C@H]1CC[C@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3cccnc3)[C@]12C	2356517470	LGUCVWJGAXRCTH-PISIHEHJSA-N	471.594	3.056	0	1	JGAF	
Cc1c(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)cc2)c(=O)n(-c2ccccc2)n1C	4077637	NVCFGCADPLEBQX-VVIORFSUSA-N	468.513	3.048	0	1	JGAF	
COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)N(C)C)cc1	12528945	SLEZRUPRYHGPTI-KHCICDEESA-N	473.639	3.395	0	1	JGAF	
C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)O	13583026	QBFJWOVELRMULU-FJMJDJKQSA-N	459.631	3.336	0	1	JGAF	
CC[C@@H]1O[C@]2(C)[C@@H](O)[C@@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)O[C@@]1(C)[C@@H]2OC(C)=O	13827591	QXCOFYWOWZJFEA-HZRWXUDKSA-N	460.523	3.100	0	1	JGAF	
CC(C)[C@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O	15958001	AGEVFDPCVCSAAH-LGVUCKNBSA-N	488.544	3.170	0	1	JGAF	biogenic
CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3C[C@@H]2O)cc1	28891412	KCRNOVULDSNKBZ-BJKOFHAPSA-N	466.559	3.447	0	1	JGAF	
COc1c(-c2ccc3c(c2)CC[C@H]3CNS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C	59185354	IYTYOXLXXMKIMX-SFHVURJKSA-N	497.617	3.078	0	1	JGAF	
COc1ccccc1C(=O)NCC1(N2CCN(C(C)C)CC2)CCN(c2ccccc2)CC1	72179669	QQYVQGUQVYVEFA-UHFFFAOYSA-N	450.627	3.490	0	1	JGAF	
CCC/C=C\c1ccc(CN2[C@H](C)C(=O)N(Cc3cn(Cc4ccco4)nn3)CCS2(=O)=O)cc1	73123438	PGXUJKBSFTVXKZ-MWGFUINXSA-N	497.621	3.295	0	1	JGAF	
COc1cc2nc(N3CCN(C4CCCCC4)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	82131075	AXWBLLONWMAPPS-FQEVSTJZSA-N	482.629	3.182	0	1	JGAF	
C[C@@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)C[C@H]2C[C@@H]1C2(C)C	82196533	YYEWZHYGDPLPOY-SJANMOIKSA-N	462.594	3.463	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)c2ccccc2OCc2ccccc2)C1	82219205	YDYGJDKSFPGFPB-KJXAQDMKSA-N	454.567	3.162	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)Cc1ccncc1	95702197	HYWAXWIQAKBFQX-UMEGOILYSA-N	496.633	3.044	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1	95891787	ZICSOVZFIWRYCS-SYYKKAFVSA-N	457.571	3.112	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1	95899552	FAIWTSPIDBOGOL-LFSKCEFNSA-N	479.577	3.452	0	1	JGAF	
COC(=O)c1c(CNC(=O)C2CCN(C(C)=O)CC2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1	96170222	RGLQEJOYNBZJKI-UHFFFAOYSA-N	495.963	3.305	0	1	JGAF	
CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3cccnc3)CC2)CC1	100070037	XOZBPBSXMJMBOL-OYRHEFFESA-N	458.628	3.281	0	1	JGAF	
O=C(c1nn(-c2ccccc2)c2c1CS(=O)(=O)c1c(Br)cccc1-2)N1CCOCC1	112940033	VZBHZGISEOMSEP-UHFFFAOYSA-N	488.363	3.062	0	1	JGAF	
Cc1ccc(-n2c(C)nc(C(=O)NC[C@H](O)CN3CCN(c4cccc(C)c4C)CC3)c2C)cc1	115180468	DODNFAIZJDWBTC-VWLOTQADSA-N	475.637	3.327	0	1	JGAF	
Cc1cccc(COc2ccc(C(=O)[C@@H]3C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccncc3)cc2)c1	169687738	WYMDLTLBKOQWKS-JWQCQUIFSA-N	471.557	3.482	0	1	JGAF	
O=C(NC12CC3CC(CC(C3)C1)C2)N1CC2(CCN2S(=O)(=O)c2ccc(Cl)cc2)C1	205433123	XPEVXMOUUYWRJJ-UHFFFAOYSA-N	450.004	3.467	0	1	JGAF	
CN1C(N)=N[C@](C)(c2sc(-c3cccc(-c4nc(C5CC5)no4)c3)cc2F)CS1(=O)=O	219692977	XDXZXIYBULROAC-FQEVSTJZSA-N	461.544	3.287	0	1	JGAF	
COc1ccc(C(=O)NCc2c(C)c(CNC(=O)c3ccc(OC)cc3)c3[n+](c2C)CCC3)cc1	473104073	ODANDJWFRVPIIX-UHFFFAOYSA-O	474.581	3.414	0	1	JGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(Cl)ncc3[nH]2)c1	586944584	WFEYXJZLEUSCSB-UHFFFAOYSA-N	468.366	3.223	0	1	JGAF	
O=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1cc(F)cc(F)c1-n1nccn1	1772596265	OYAOHUQGEPHFFN-KBPBESRZSA-N	453.375	3.117	0	1	JGAF	
Cc1cnc(CNC(=O)c2nc(CCNCCc3nc4ccccc4[nH]3)sc2Cl)nc1	1857586988	DOGVOPQICZQFGH-UHFFFAOYSA-N	455.975	3.076	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)[C@@H]1[C@@H](C)[N@]1C)CC2	1857624549	RYKLWHBNLXWTRN-FUPSXDAGSA-N	470.591	3.268	0	1	JGAF	
Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(C(F)(F)F)c3)[C@H](c3cccnc3)C2)c1	1857629236	CEXHRJBERMDZKE-ROUUACIJSA-N	451.474	3.103	0	1	JGAF	
CC[C@@H]1OC(=O)[C@H](OC)C[C@@H]2C=C[C@H]3[C@H]4O[C@@]2(C(C)=C[C@@H]1C)[C@H]3[C@H](O)[C@H](C)[C@H]4OC(=O)c1ccc[nH]1	2356407253	URZYTTZFJXYNJG-KRMSGLJMSA-N	499.604	3.430	0	1	JGAF	
CC(=O)O[C@@H]1C[C@@]2(C)C=C[C@H](O)[C@]3([C@@H]1[C@@](C)(C1CCCC1)CC[C@H]3O)[C@]2(O)CCC1=CC(=O)OC1	2356410634	QGQIVJAVBWSGGX-CNZCJYFJSA-N	488.621	3.207	0	1	JGAF	
COc1cc(OC)c2c(c1)O[C@]1(c3ccc(OC)c(O)c3)[C@H](c3ccccc3)C[C@H](O)[C@@]21O	2356553835	FFOJTWZTKFHJNE-PPQYKYOSSA-N	450.487	3.442	0	1	JGAF	
COC(=O)C[C@H]1C(C)(C)[C@@]2(O)O[C@@]34C[C@@H]2C(=O)[C@@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@@H]1c1ccoc1	2356758949	URGZBBCARSDFSL-PAAAPYQNSA-N	484.545	3.492	0	1	JGAF	
CC(=O)CCCCCCCCCCCCC[C@H](CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O	2356838862	MEAJUUJYPAPHKC-ULHSUKCYSA-N	460.608	3.334	0	1	JGAF	
CN(C)CCNC(=O)CC[C@]12CC[C@](C)(O)C[C@@H]1C(C)(C)C[C@@H]2NC(=O)Cc1cccs1	2356844512	NVZDYGTZEJSYLO-PXTBKIQTSA-N	463.688	3.201	0	1	JGAF	
CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCCN(C)C)C(=O)N1Cc1ccc(C(C)(C)C)cc1	61920993	MTQDJHPIGFYIHA-OAQYLSRUSA-N	470.658	3.153	0	3	JGAF	
COC(=O)C[C@H]1C(C)(C)[C@]2(O)O[C@@]34C[C@H]2C(=O)[C@]1(C)[C@@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1	169301787	URGZBBCARSDFSL-VLLBSJHGSA-N	484.545	3.492	0	3	JGAF	in-vitro
C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccc(OC)cc1OC	788785	MVZWEXNHKQPIQO-RZNYBVLVSA-N	452.551	3.473	0	1	JGAF	
CC[C@H](C)[C@@H](NC(=O)O[C@H]1C(=O)c2ccc(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2)C(=O)OC	8681917	HHKOLZVBIBQRSZ-KZIULOJKSA-N	485.489	3.423	0	1	JGAF	
CC(C)(C(=O)N1CCCCC1)N1CC[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O	14950133	UWCFQUPDYZZTQW-HXUWFJFHSA-N	478.014	3.164	0	1	JGAF	
CN1CCN(C(=O)COc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)CC1	14976399	HDUSLUAJQKGFQZ-UHFFFAOYSA-N	468.561	3.259	0	1	JGAF	
Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1	15970816	JEZFEJMWMMMILG-LOSJGSFVSA-N	478.637	3.273	0	1	JGAF	biogenic
COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(Cc2c(F)c(F)c(F)c(F)c2F)CCO1	27657853	VPQZUMGQKZSAJM-VIFPVBQESA-N	479.833	3.257	0	1	JGAF	
COc1ccc2cc([C@H](C)C(=O)OCCCCOC(=O)CCN3CCN(C)CC3)ccc2c1	29252247	BEHVSOXQVJORNC-FQEVSTJZSA-N	456.583	3.456	0	1	JGAF	
COc1ccccc1N1CCN(CCn2c(=O)c3c(-c4ccccc4)csc3n(C)c2=O)CC1	34014526	BEJGRQHTUSMJBJ-UHFFFAOYSA-N	476.602	3.260	0	1	JGAF	
COc1ccc(OC)c(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(N)n2)c1	40849015	QCCVWZWAZPJVGC-UHFFFAOYSA-N	476.533	3.415	0	1	JGAF	
C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](C[C@@H]2O)C3(C)C)CCN1c1ncc(C(F)(F)F)cc1F	40872736	PMSFEOUVENKQAA-AMVBQIFNSA-N	479.540	3.267	0	1	JGAF	in-vivo
CCOC(=O)[C@@H](C(C)=O)[C@@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)c2ccccc2oc1=O	43120884	UUQQOGFXEWRWOA-VQTJNVASSA-N	470.474	3.425	0	1	JGAF	
CN(C(=O)/C=C/c1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	45484102	VJGYEDILSGGSMK-NUINQRJCSA-N	476.573	3.090	0	1	JGAF	in-vivo
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)O	82071048	UMIBMFAKDADYFP-CYBMUJFWSA-N	499.389	3.389	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCc2ccccc2F)N(C(=O)CNC(=O)OCc2ccccc2)C1	82200291	GXGDTAWEDLSRCK-LADGPHEKSA-N	499.583	3.197	0	1	JGAF	
CN(c1ccc([C@@](O)(c2cccn2CCO)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1	84605393	WQCIALMIQSFUQE-HXUWFJFHSA-N	454.470	3.104	0	1	JGAF	
Cn1cc2c(nc(NC(=O)NC3CCN(CC4CCCCC4)CC3)n3nc(-c4ccco4)nc23)n1	84690605	KRXUGZFXHINHOB-UHFFFAOYSA-N	477.573	3.437	0	1	JGAF	
CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccc(F)cc3Cl)c2)cnc1N	95575351	CSPAVQIOKSVCRJ-UHFFFAOYSA-N	470.313	3.332	0	1	JGAF	
O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)c1cc(Cl)cc(Cl)c1	95675200	DOQFJJOYHUUDAI-SXLOBPIMSA-N	487.405	3.000	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2F)Oc2ncc(-c3ccncc3)cc2C1=O	95700032	LHLJVCCDNSVZMD-NXMSCROESA-N	492.551	3.275	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Cc2ccncc2)[C@@H](CO)N3)c1	95878449	MNSUIFWCGAHBNO-RWUBSVTLSA-N	470.573	3.369	0	1	JGAF	
CCN1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)N1CCc3ccccc3C1)[C@@H]2CO	95879191	SPLKGTMUPBEAMP-ZDEZRRDYSA-N	473.617	3.374	0	1	JGAF	
O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1Cc1nccs1)N1CCCCC1	95880129	HXWSUHWPLTYJTN-KZKYLIHBSA-N	494.661	3.439	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]21	95889082	ZHLZLPNOKHOQLT-SFLYRZDNSA-N	495.551	3.375	0	1	JGAF	
CCN(CC)Cc1ccc2[nH]c(-c3n[nH]cc3Nc3cc(Cl)nc(S(C)(=O)=O)n3)nc2c1	96271623	UXCOLBRRXSIGNA-UHFFFAOYSA-N	474.978	3.385	0	1	JGAF	
COc1ccccc1-c1cc2c(=O)n(CCN3CCN(c4ccccc4Cl)CC3)c(=O)[nH]c2[nH]1	101030748	BBIXFEYHANJCTO-UHFFFAOYSA-N	479.968	3.169	0	1	JGAF	
COc1cc(-n2cnn3cc(-c4ncc(Cl)cn4)cc3c2=O)ccc1OCC1(O)CC(F)(F)C1	140525725	TZNRMDWQKKCZGO-UHFFFAOYSA-N	489.866	3.143	0	1	JGAF	
C=CC(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCNC(=O)CN(C)C	143197341	JCPZKXGIFPYHHJ-UHFFFAOYSA-N	486.935	3.347	0	1	JGAF	
CNCCn1cc(-c2ccc(F)c(C)c2)nc1C1CCN(c2ncnc(N)c2-c2cn[nH]c2)CC1	218767968	PBYZYQNLHOJHBY-UHFFFAOYSA-N	475.576	3.363	0	1	JGAF	
Cc1ccc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc(N)c4C(N)=O)CC3)n2)cc1Cl	219776397	UZJADKTVPXXGSB-UHFFFAOYSA-N	495.031	3.073	0	1	JGAF	
CC[C@H](O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3cnnc4ccc(C(F)(F)F)cc34)C2)CC1	261181433	WEIZWVDGZXWSCA-OXTHUFEASA-N	465.520	3.191	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC(=S)Nc3ccccc3)cc2)cc1	299822568	BBUUTEDYYCEGTG-UHFFFAOYSA-N	489.644	3.191	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	299883828	SBJFDYYKFAHRMN-FMNCTDSISA-N	465.550	3.313	0	1	JGAF	
CCOC(=O)Cc1ccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2c1	586943331	RIJOPXRIOFLXHB-UHFFFAOYSA-N	456.351	3.496	0	1	JGAF	
CC1=C(c2ccc3nc([C@@H](C)n4ncc(I)c4C)[nH]c3c2)NNC(=O)C1	587181709	AEWRBCOYYAHUMH-LLVKDONJSA-N	462.295	3.037	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc(C3(NC(=O)OC(C)(C)C)CCC(O)CC3)[nH]c2c1	587237048	LQCUXGDVKFXIDR-UHFFFAOYSA-N	466.604	3.296	0	1	JGAF	
CC1(C)O[C@H]2[C@@H](O1)[C@@H]([C@@H]1Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)O[C@@H]1OC(C)(C)O[C@H]21	587611536	SOLIJHRBGAROFJ-HNVWNQPRSA-N	470.474	3.119	0	1	JGAF	
COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)N1CCOCC1	587766918	OWUMESDGYLZUHT-LFVRLGFBSA-N	493.373	3.458	0	1	JGAF	
COC(=O)C1=CN(C(C)C)C(=O)[C@@H]2C(CN3CCN(Cc4ccc(Cl)cc4)CC3)=CC[C@H]12	1857613297	FGZYCBBMHMNEIE-FYYLOGMGSA-N	458.002	3.328	0	1	JGAF	
CC(C)[C@@H](O)CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356313431	YXZLPNDTHIUGCM-PLFXEBBHSA-N	452.676	3.352	0	1	JGAF	
COc1c(-c2ccccc2)cc(O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2O)c(-c2ccccc2)c1O	2356704711	DWAQMWPHCVWJMI-SMTRDTIPSA-N	450.443	3.160	0	1	JGAF	
CCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(C)(C)C)C(=O)O1	2356864684	VYFBCKJPZMCFAW-XCJLJZCSSA-N	467.651	3.085	0	1	JGAF	
CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NCCCN(C)C)C(=O)N1Cc1ccccc1	199363084	VWYGBMQHESZQDS-HSZRJFAPSA-N	470.658	3.413	0	3	JGAF	
CN1C[C@@H]2Cc3c(C4=C(c5cn(C)c6ccccc56)C(=O)NC4=O)c4ccccc4n3C[C@H]2C1	604657	SAYMBMAHSBYKKR-DLBZAZTESA-N	450.542	3.434	0	1	JGAF	in-vivo
CCCN(C)C(=O)CN1C[C@H](c2ccc(OC)cc2OC)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1	13760916	DNIGUSWIAUIEJP-SDUSCBPUSA-N	470.566	3.422	0	1	JGAF	
COc1cccc2c1CC[C@H]1CN(CCn3c(O)nc4c(sc5cc(C(N)=O)ccc54)c3=O)C[C@@H]21	13807866	PAECRPIUSNYFKV-HNAYVOBHSA-N	490.585	3.086	0	1	JGAF	
CC(C)(C)Oc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1	27562783	XLCNBNIFSKJQLL-UHFFFAOYSA-N	471.583	3.074	0	1	JGAF	
CN(Cc1ccc(F)cc1Br)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	34598032	WHCSMDBTXMFLHZ-IBGZPJMESA-N	455.278	3.478	0	1	JGAF	
NC(=O)c1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(N2CCOCC2)c1	40392560	IITDSYICYIVZSK-UHFFFAOYSA-N	468.901	3.281	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2cccc(OC(F)(F)F)c2)N(C(=O)c2cnccn2)C1	82200523	PEGDFCATUSSPIR-IEBWSBKVSA-N	466.460	3.091	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C	95679421	QPDWGISQAKGQPR-MHPIHPPYSA-N	480.609	3.436	0	1	JGAF	
CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1	95888053	ZEKNTQVZKVDERX-CZTZKLFOSA-N	457.571	3.064	0	1	JGAF	
COC(=O)[C@@H]1C[C@@H](O)CN1c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O	114765598	OZENIJXJOOOYFL-QPPBQGQZSA-N	482.625	3.259	0	1	JGAF	
O=C(O)COc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2ON1c1ccccc1	136051611	LJPHILJUFXPTNI-RJGXRXQPSA-N	462.433	3.340	0	1	JGAF	
Cc1c(Cl)cccc1S(=O)(=O)N1CCCC[C@@H]1C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2	169353901	QOTYKOONJNXZFD-YYHMBFHGSA-N	467.031	3.247	0	1	JGAF	
COc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1	223555784	GSULBDRDQOJUHA-HNAYVOBHSA-N	469.370	3.184	0	1	JGAF	
CC(C)n1c(=Nc2ccccc2)[nH]c2cnc(Nc3ccc(C(=O)NN4CCN(C)CC4)cc3)nc21	473194944	XPVKDEYRNJRERS-UHFFFAOYSA-N	485.596	3.209	0	1	JGAF	
CCOC(=O)Cc1ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2c1	587002626	LPPMVTLLTGFEIH-UHFFFAOYSA-N	458.312	3.399	0	1	JGAF	
O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587227612	QKRVAPMTRZLYII-UHFFFAOYSA-N	457.359	3.155	0	1	JGAF	
Cn1c(SCCCN2C[C@H]3CCN(c4ccc(F)cc4F)[C@H]3C2)nnc1-c1cnccn1	653719579	OMXJWXICMCUBRZ-QRWLVFNGSA-N	457.554	3.243	0	1	JGAF	
O=c1oc2ccc(I)cc2c(=O)n1-c1ccc(Br)cc1F	653830104	HWLREUYHUUWCEC-UHFFFAOYSA-N	462.012	3.450	0	1	JGAF	
COc1ccc2c(c1OC)[C@@H](c1cn(C)nc1-c1cnn(C)c1)N(C(=O)c1ccccc1N)CC2	963137221	GRYDMYAGQREXTH-XMMPIXPASA-N	472.549	3.208	0	1	JGAF	
CCOP(=O)(OCC)[C@@H]1C[C@@H](Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)ON1C	1772575568	DZXWVEFEOJISCG-SIKLNZKXSA-N	487.493	3.439	0	1	JGAF	
O=C(N[C@@H](C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)no1)c1ccccc1)N1CCOCC1	1772648820	UCBZVWQNFJCHEU-LEWJYISDSA-N	461.522	3.183	0	1	JGAF	
CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(N)=O)c4)nn3)cc2)c1C(F)(F)F	1857633718	INJXAVBEFNQQNT-UHFFFAOYSA-N	470.411	3.414	0	1	JGAF	
CC(=O)N1c2ccc(-c3ccc(N4CCS(=O)(=O)CC4)cc3)cc2N(C(=O)C2CC2)C[C@@H]1C	1857759631	BRFIYWZYWCKGBC-KRWDZBQOSA-N	467.591	3.086	0	1	JGAF	
Cc1ccccc1S(=O)(=O)N1CC=C(c2ccc(C(=O)NCc3ccc(F)cc3)nn2)CC1	1857774566	VJBNKRLJZVGKMP-UHFFFAOYSA-N	466.538	3.332	0	1	JGAF	
CC[C@H](C)CCCCCCC[C@H](O)CC(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)O	2356430026	BMMGKKOOKSVEEE-UWHLTILDSA-N	486.650	3.479	0	1	JGAF	
CO[C@@H]1[C@H](C)O[C@](C)(C[C@H](C)C=CC=C(C)[C@@H]2O[C@H](CC(=O)O)C[C@H](O)[C@@H]2C)[C@H](O)[C@@H]1C	2356792790	GUKJHDZMKHWUBL-OOVCICRLSA-N	454.604	3.334	0	1	JGAF	
COCCNC(=S)N(C)[C@H]1C[C@H]2c3cc(-c4ccccc4)ccc3CCN2C(=O)[C@H]1[C@H](C)O	61924000	NWKSXVYIXVYXKH-NSXWQBIQSA-N	467.635	3.001	0	3	JGAF	
CC1(C)CC(=O)[C@@H]2C(=Nc3[nH]c(SCCN4CCOCC4)nc(=O)c3[C@H]2c2cccs2)C1	18175911	POKCCZYJWPEPSZ-ROUUACIJSA-N	472.636	3.479	0	1	JGAF	
CC(=O)O[C@H]1[C@H](Cc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	28900950	SRMVQPBRSNRYKY-NQUGZWMISA-N	470.518	3.008	0	1	JGAF	
CC(=O)c1cccc(NC(=O)NCCCN2CCN(C(C)=O)[C@H](Cc3ccc(F)cc3)C2)c1	29399203	ZLYAZNHCFLFDCH-XMMPIXPASA-N	454.546	3.315	0	1	JGAF	
CC[C@@H](N)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O	40619738	UDBLWIXUHREEQS-DNQXCXABSA-N	495.587	3.235	0	1	JGAF	
CN1CCN(c2ccc3c(c2)/C(=C/Nc2ccc(CN4CCCCC4)cc2)C(=O)NC3=O)CC1	40937537	MYMAEUCHDVJVIA-BWAHOGKJSA-N	459.594	3.147	0	1	JGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C(C)C	82166709	ZPCIIWFBXWKTLW-BJKOFHAPSA-N	486.657	3.201	0	1	JGAF	
O=C(NCCO)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1	82191905	WGBMECKWNXNTAA-IZZNHLLZSA-N	458.558	3.191	0	1	JGAF	
O=C(Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@H](CC1CCCCC1)N2)c1ccccc1	82209778	CGMYIWDMYAGHEJ-NRFANRHFSA-N	459.550	3.470	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1ccccn1)[C@H](C)CO2	95681068	MPEVNWIAVMXUGU-IXFSTUDKSA-N	482.581	3.077	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccncc1)C[C@H](C)[C@H](OC)CN(C)C2=O	95688568	MWXNSOOKWBVWAA-IUKKYPGJSA-N	482.581	3.077	0	1	JGAF	
C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2cnn(CCO)c2)c1)c1c(Cl)ccc(F)c1Cl	96258136	BNVABPUMWBKOBW-SNVBAGLBSA-N	455.273	3.402	0	1	JGAF	
O=C(NCCO)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1	103253654	OUKKRCKTDNRYKU-ZDUSSCGKSA-N	461.881	3.447	0	1	JGAF	
CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCCN2CCN(C)CC2)cc1	104231774	RXAITXBFEZMQSQ-BDYUSTAISA-N	494.636	3.330	0	1	JGAF	
Cc1cc(C)n2nc(CSc3nc(-c4ccccc4)cn3CCN3CCN(C)C3=O)nc2n1	113419937	GOBBYECNXDDNMK-UHFFFAOYSA-N	462.583	3.264	0	1	JGAF	
CCc1nn2c(C)cc(C)nc2c1Cc1ccc(/C=C/CC2(O)CCN(C[C@@H](O)CO)CC2)cc1	144162749	UNCNIMAKVCFORU-QQHIZMLBSA-N	478.637	3.083	0	1	JGAF	
CC1(C)C[C@H](C2CCN(C(=O)c3ccc(N4CC(F)(F)C4)c(OCC4CC4)n3)CC2)C(=O)N1	146553312	IJYVQLCWSTUZBK-QGZVFWFLSA-N	462.541	3.093	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2CC[C@@H](F)[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccccc21	148213446	YQBWGHOBLJZOOP-APWZRJJASA-N	457.893	3.482	0	1	JGAF	
CC(C)[C@H](NC(=O)[C@H](C)CNCc1ccccc1)C(=O)NCc1ccc2c(c1)OCCCO2	148594343	BYWRIACPLUERIR-DVECYGJZSA-N	453.583	3.031	0	1	JGAF	
O=C(Nc1ccc(C2=CCN(C(=O)C3CCS(=O)(=O)CC3)CC2)cc1)N1Cc2ccncc2C1	166703810	NCFWESWRXFMHMG-UHFFFAOYSA-N	480.590	3.070	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1CNc1ccc2ccccc2c1)C(C)C	209055946	JYRTVNMQRJKWEK-NWVWQQAFSA-N	459.594	3.353	0	1	JGAF	
COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)C3=O	238730909	PKXCLEPXRNTYPU-BKCZMFJTSA-N	477.561	3.342	0	1	JGAF	
CCc1nc(C(N)=O)c(Nc2ccc(C3CCN(C)CC3)cc2)nc1N[C@H]1CC[C@H](O)CC1	261174338	UMIDCBQSQODODG-MXVIHJGJSA-N	452.603	3.406	0	1	JGAF	
CN(Cc1nc2cc(Br)c(Br)cc2[nH]1)S(=O)(=O)c1cccnc1	586928832	KTCKECBKFOPZQY-UHFFFAOYSA-N	460.151	3.304	0	1	JGAF	
COc1cc2c3c(c1)O[C@@](c1ccc4c(c1)NC(=O)CO4)(c1ccccc1C(=O)O)[C@@H](C2)C3=O	587441902	UWFJLIJFJWJJJC-QYBDOPJKSA-N	457.438	3.416	0	1	JGAF	
C[C@H](NS(=O)(=O)c1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1)C(=O)O	587608680	RTWIWGUNYWTKMG-QRUVEDRTSA-N	483.498	3.021	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCO3)N[C@H](C)Cc2cc(Br)c(F)cc21	587837049	YZEKVNIQBZAKKA-FIKIJFGZSA-N	464.287	3.227	0	1	JGAF	
COc1cc(-c2cnc3cnc(-c4ccc(N5CCN(C)CC5)nc4)cn23)cc(OC)c1OC	653750421	MKCJSHCQCCQEPN-UHFFFAOYSA-N	460.538	3.236	0	1	JGAF	
COc1cc2c(cc1OC)[C@]1(C(=O)N(C)c3ccc(F)cc31)N(C(=O)c1ccccc1N)CC2	963157494	RIAYJFNDCMKARY-SANMLTNESA-N	461.493	3.344	0	1	JGAF	
CC(=O)NCC(=O)Nc1ccc(OCc2cccc(NC(=O)CSc3nc(C)cc(C)n3)c2)cc1	1857636893	ADLFQVBBMYDPHX-UHFFFAOYSA-N	493.589	3.478	0	1	JGAF	
CN(C(=O)c1ccc(NCC(=O)O)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1	1857769562	YKBDCYWCUTWZLF-UHFFFAOYSA-N	499.575	3.268	0	1	JGAF	
CN1C[C@H](NC(=O)Nc2ccccc2)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O	2356299047	SZACCCVOPFRNBN-LAUBAEHRSA-N	458.509	3.420	0	1	JGAF	
COc1ccc(OC)c(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3C)oc2C)c1	4101401	LZNWSMFYDGMYFX-UHFFFAOYSA-N	472.563	3.249	0	3	JGAF	
COc1cc2cc(CN(Cc3nnnn3Cc3ccccc3)C[C@@H]3CCCO3)c(O)nc2cc1OC	8582637	BRDNWJXIOXURMH-NRFANRHFSA-N	490.564	3.174	0	3	JGAF	
CCC(C)(C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)C2CC2)C1	9429559	MWEZCTBGQXSEKW-FUHWJXTLSA-N	461.628	3.080	0	3	JGAF	
CN(C)CCc1c(C(=O)NCc2ccc(F)cc2)[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc12	13557209	QRZPFYKVQPHWIR-UHFFFAOYSA-N	493.583	3.214	0	1	JGAF	
CC(C)(CNC(=O)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1)N1CCOCC1	20857016	BIYGZMBEKZBZIS-UHFFFAOYSA-N	464.545	3.186	0	1	JGAF	
Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc5c(c4)CCCC5)CC3)ccc2s1	27631595	ANFNBUFTWCPRPQ-HSZRJFAPSA-N	494.661	3.480	0	1	JGAF	
O=C(NC1CCCC1)C1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1	28570778	OIHMKKHQYJJCMZ-UHFFFAOYSA-N	458.562	3.425	0	1	JGAF	
CN(C(=O)NC1CCN(c2ccc(Cl)c(Cl)c2)CC1)C1CCN(S(C)(=O)=O)CC1	29126498	JYACRUOSEYXPRQ-UHFFFAOYSA-N	463.431	3.028	0	1	JGAF	
Cn1cnc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)n1	40980474	UHHQIYNPNJPXFM-UHFFFAOYSA-N	486.425	3.123	0	1	JGAF	
Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2cc(Cl)ccc2c1=O	59855283	PYCJRTFNOGPLEL-UHFFFAOYSA-N	462.985	3.457	0	1	JGAF	
O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1sc2c(c1C(=O)NCCO)CCCC2	64540582	BBJJLHUUFOUKDR-UHFFFAOYSA-N	470.517	3.082	0	1	JGAF	
CCOC(=O)C[C@H]1C(C(=O)OCC)=C(N)Oc2ccc(OCc3cc(OC)cc(OC)c3)cc21	72113439	OZJWYDOHAVPRDD-HXUWFJFHSA-N	471.506	3.445	0	1	JGAF	
O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)c(Cl)c1)N1CCNCC1	72125071	IUUXPGJNFRDNNJ-UHFFFAOYSA-N	462.945	3.439	0	1	JGAF	
COC(=O)c1nnn([C@@H]2C(=O)N(c3ccc(Cl)cc3)[C@@H]2/C=C/c2ccccc2)c1C(=O)OC	72176682	LGSCUDQHRJZTAT-ZJZATTOMSA-N	466.881	3.175	0	1	JGAF	
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(OC)c(-c2cnc3ccccn23)n1	72177772	SVCOVGATBWDHBS-UHFFFAOYSA-N	473.537	3.221	0	1	JGAF	
COCC(=O)NCC(C)(C)CNc1nc(NCc2ccccc2OC)c2cc(OC)c(OC)cc2n1	82119473	UEPMFOXNSXVLBY-UHFFFAOYSA-N	497.596	3.468	0	1	JGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C	82236712	UYKNPKAIIUOASR-IFMALSPDSA-N	493.048	3.156	0	1	JGAF	
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)[C@H]1CC(c2cc(OC)c(OC)c(OC)c2)=NO1	84652711	ZPWXAQJRDTWPBA-GOSISDBHSA-N	461.902	3.166	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Cc3cn(C)c4ccccc34)c2O[C@@H]1CN(C)C	95660930	IUMWFHOWDWONNY-OSWQYVSFSA-N	492.620	3.141	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2ccccc2)C[C@@H]1C	95661466	YAGNFVDOBCIATK-LLJLJFOGSA-N	467.566	3.291	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C	95679691	BREVZCHILCNKPX-CEYNDMKZSA-N	480.609	3.436	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(Cc2ccccc2)C[C@@H]1C	95688144	WJBWAEMDDWABOV-AXHZCLLHSA-N	489.638	3.064	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1nccs1)CC31CCN(C(C)=O)CC1	95795958	UFDQSVIAGUPPCV-FQEVSTJZSA-N	454.596	3.073	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)C3CC3)cc2C1=O	95861561	NTEVSKAXALQJHX-YTZAWJCFSA-N	494.592	3.419	0	1	JGAF	
COCC(=O)N1CC2(C1)CN(Cc1cccc(Cl)c1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	95865840	STGHCIGDQPEIEX-NRFANRHFSA-N	469.969	3.106	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccc(F)c1	95900461	XOEUNFVLCGVFNC-HMMJVGNDSA-N	468.525	3.265	0	1	JGAF	
CCCc1cnc(N2CCC(Oc3ccn(-c4ccc(-n5cncn5)cc4)c(=O)c3)CC2)nc1	116693121	RNJYVMGLFSAETA-UHFFFAOYSA-N	457.538	3.209	0	1	JGAF	
Cc1ccc(-n2nc(C3CN(Cc4cccnc4)C3)cc2NC(=O)c2cnn3cccnc23)cc1	204772676	XZSBFKDRMGVWEP-UHFFFAOYSA-N	464.533	3.470	0	1	JGAF	
NC(=O)n1cc(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3C[C@@H]32)c2ccccc21	205056591	DRBINWXQKSMLPH-GKCIPKSASA-N	468.916	3.209	0	1	JGAF	
COc1cc(C(=O)NCCO)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1	207771231	OVOALYOJIFYAQK-UHFFFAOYSA-N	475.549	3.344	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c2c1	587024985	HMNWAXZKGZKENU-UHFFFAOYSA-N	485.595	3.078	0	1	JGAF	
CC[C@@H](c1nc2ccc(C(=O)OC)c(OC)c2[nH]1)n1cc(I)c(C)n1	587184070	CLEOMOZPRXANLD-ZDUSSCGKSA-N	454.268	3.467	0	1	JGAF	
N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	587259517	JIQBNKWIPYRGPO-SFHVURJKSA-N	461.526	3.329	0	1	JGAF	
COC1=Cc2nc3nc(O)nc(O)c3cc2[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O	587368709	NMGCUBOJFNMJQN-PJLCYMMNSA-N	471.853	3.225	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2[nH]c(C)c(C(=O)OC)c2C)CC(=O)c2ccc3c(c2O1)CCCC3	587528469	ZPTMBFNMKHQKSO-VWLOTQADSA-N	453.491	3.290	0	1	JGAF	
CN(C)CCCNC(=O)c1cc([C@]2(c3ccccc3)NC[C@H]3CC(=O)N(C)c4cccc2c43)c[nH]1	963020975	ITIUKYONUUPHQP-GDJIYFAZSA-N	471.605	3.041	0	1	JGAF	
C[C@@H](N[C@H]1CCN(c2ccc(C(=O)NCCS(=O)(=O)O)cc2)C1)c1cccc2ccccc12	1772624877	ATKRVTITMZGBBL-NQIIRXRSSA-N	467.591	3.387	0	1	JGAF	
CC(=O)N1CCN(Cc2cn(S(=O)(=O)c3ccccc3Br)c3ccccc23)CC1	1772632836	LYEUXDCTEXBXQB-UHFFFAOYSA-N	476.396	3.305	0	1	JGAF	
COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@H]3CNC(=O)Nc2ccccc2)CC1	2356298085	SPNOTEDIWBMPSV-FIXSFTCYSA-N	463.626	3.349	0	1	JGAF	
COCCNC(=O)C[C@@H]1c2nc(-c3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO	2356416078	HZBJUZYHTSVFFB-OFHXDSJMSA-N	458.624	3.378	0	1	JGAF	
C[C@@H]1CC2=C3C1=C[C@]1(C)C[C@H](O)[C@](C)(C[C@H](O)[C@H](O)[C@](C)(O)CO)[C@@H]1[C@@H]3CCC2=CBr	2356430683	YYAQDQSNICELJC-NOBUEXNESA-N	497.470	3.200	0	1	JGAF	
C[C@@H]1CC2=C3C1=C[C@]1(C)C[C@H](O)[C@](C)(C[C@H](O)[C@H](O)[C@](C)(O)CO)[C@H]1[C@H]3CCC2=CCl	2356472741	HHVGBLVBIJTWJG-ZBCHZGHXSA-N	453.019	3.044	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2C(=O)O[C@H](c3ccoc3)C[C@]2(C)[C@@H]2C(=O)CC[C@@H]3C(=O)OC[C@]321	2356581285	QTGZMIUGSAUUPP-QRICQCMYSA-N	456.491	3.310	0	1	JGAF	
CC[C@H](C[C@H](CC=C[C@H](O)c1ccc(O)cc1)S(=O)(=O)O)c1ccc(OCNC(=N)N)cc1	2356843438	NLNUWTBGFAYOMJ-XGRCMKMKSA-N	477.583	3.032	0	1	JGAF	
O=C(CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)NCc1ccc2c(c1)OCO2	36351080	QHDWUQSEJNCVOQ-UHFFFAOYSA-N	454.527	3.116	0	3	JGAF	
COc1cc(Br)c([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCO)cc1OC	4205915	NVFYYIDYEVTUJC-PKOBYXMFSA-N	483.746	3.320	0	1	JGAF	
CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccccc2)c2ccc(C(=O)O)cc2)ccc1O	26828091	HBBDVXPPYOLOKQ-OFNKIYASSA-N	470.547	3.069	0	1	JGAF	
CO[P@](=O)(O)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	27302165	BPWLEQRWVUCPRO-ZWKOTPCHSA-N	456.476	3.217	0	1	JGAF	
COC(=O)Nc1ccc([C@@H](NC(=O)c2ccccc2)C(=O)O)cc1I	40753445	WBRCEWIGLRZLNL-CQSZACIVSA-N	454.220	3.025	0	1	JGAF	
O=P(O)(O)C(O)(CCn1c2c(c3ccccc31)CCSc1ccccc1-2)P(=O)(O)O	40952318	HBZXHMYFJPFCBO-UHFFFAOYSA-N	469.392	3.348	0	1	JGAF	
COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)ccc3[C@]2(O)[C@@H]1O	66103321	YDGUGHBBJDUJJF-MMDQJTGWSA-N	462.498	3.127	0	1	JGAF	
COc1cc2nc(N3CCN(C4CCCCC4)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	82131074	AXWBLLONWMAPPS-HXUWFJFHSA-N	482.629	3.182	0	1	JGAF	
Nc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(-c4cccc(=O)[nH]4)ccc32)ccn1	84616156	QZATWFMDMZMHAG-UHFFFAOYSA-N	453.458	3.076	0	1	JGAF	
CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@H]4NCC[C@@H]4C3)c2c1Cl	95592276	PAVCGWLNWCRGIX-IAQYHMDHSA-N	452.975	3.461	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCC1)CC31CN(Cc2nccs2)C1	95665881	YFAKMCYDJYXUTC-IBGZPJMESA-N	452.580	3.062	0	1	JGAF	
O[C@@](CSC(=S)N1CCN(c2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F	103264753	AVBCPRZHXMSERO-JOCHJYFZSA-N	475.590	3.284	0	1	JGAF	
C[C@H](CCC[C@@](C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	118924705	XZDHXPDYLPEFQI-STUXGJQYSA-N	452.676	3.498	0	1	JGAF	
COCC1(COC)C[C@@H](NC(=O)Nc2ccc3c(c2)N(C)C(=O)CC3)c2cc(F)ccc2O1	143643566	YMKZSFQWULESEU-LJQANCHMSA-N	457.502	3.412	0	1	JGAF	
COc1cccc(-c2cn3c(n2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC3)c1	169339824	BHMINWRDTDYZCW-CRICUBBOSA-N	480.519	3.221	0	1	JGAF	
COc1ccccc1[C@H]1c2c(n[nH]c2C(C)(CO)CO)C(=O)N1c1ccc(-c2ccon2)cc1	169696974	JUOGKKFFOPMFTH-QFIPXVFZSA-N	460.490	3.065	0	1	JGAF	
NC[C@H](c1ccc(C(F)(F)F)nc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1	206939687	AINBPFACADOEBE-QGZVFWFLSA-N	461.467	3.101	0	1	JGAF	
CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3noc4ccc(C(F)(F)F)cc34)C2)CC1	261186328	XODCWPJDJRYTNL-AKAXFMLLSA-N	468.476	3.181	0	1	JGAF	
CN(Cc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)S(=O)(=O)c1cccnc1	586929072	QUBSWRVVEHSHSG-UHFFFAOYSA-N	465.251	3.440	0	1	JGAF	
O=S(=O)(c1ccc2nc(-c3ccccc3OCc3cscn3)[nH]c2c1)N1CCOCC1	587030010	YEJUMLYVMQCKTF-UHFFFAOYSA-N	456.549	3.286	0	1	JGAF	
CCOC(=O)CCc1nc2nc(O)nc(O)c2cc1CC(=O)c1ccc(Br)cc1	587365608	FNRXXBPCUHCBGK-UHFFFAOYSA-N	460.284	3.120	0	1	JGAF	
NC(=O)[C@H]1CCCN1CCOC[C@@H]1[C@H]2CN(c3ncnc4scc(-c5ccc(F)cc5)c34)C[C@H]21	653762200	AAFIZEFWYLOSAA-XODKDNOYSA-N	481.597	3.146	0	1	JGAF	
COCn1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)nn1	963026933	WYQAMYYHSXNACI-FPOVZHCZSA-N	465.897	3.258	0	1	JGAF	
CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)O[C@@H]3CCOC3)c2cn1)c1ccc(F)cc1	1772588902	QCLVREDUGCZKBQ-KDOFPFPSSA-N	472.477	3.068	0	1	JGAF	
CCn1c([C@](O)(c2ccccc2)c2ccc(F)cc2F)nc2ccc(C(=O)NCCO)cc21	1857585142	FWNZBDFUIFLMRY-VWLOTQADSA-N	451.473	3.341	0	1	JGAF	
COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(=O)[C@@H](N)C(C)C)c(OC)c2)cc1OC	1857602438	PAGIPLXCYJRJGB-GLDPYIMESA-N	471.550	3.176	0	1	JGAF	
COc1cc([C@H](C(C)=O)[C@H]2C(=O)OC[C@H]2Cc2ccc3c(c2OC)OCO3)cc(OC)c1OC	2356746886	YDOCSDWJMKBBPQ-CZAAIQMYSA-N	472.490	3.154	0	1	JGAF	
CC(=CCC[C@H](O)CCCC1=CC(=O)N(CC(=O)O)C1)CCC[C@@H](C)C[C@]1(O)C=C(C)C(=O)O1	2356794220	LBJKMRXSDVCSGR-BORKOYIJSA-N	477.598	3.486	0	1	JGAF	
COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3cccc(Cl)c3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12	87711570	WNKUEKWUQVWNDS-HULNYRCFSA-N	468.937	3.309	0	3	JGAF	
CCOC(=O)[C@]12CCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)N1CCCC1)C2	95600793	PAUNQIPZTNCTSO-BCHFMIIMSA-N	468.550	3.394	0	3	JGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1	4051781	AOCNUZBLBYXUNY-XJABCFGWSA-N	486.366	3.287	0	1	JGAF	
O=C(NCCOCCO)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F	4054882	APTWCDOKEYQIOU-PKOBYXMFSA-N	485.737	3.459	0	1	JGAF	
COc1ccc(COCC(=O)N2C(=O)[C@H](C)[C@H]3[C@@H](C(=O)OCc4ccccc4)CC[C@@H]32)cc1	27520385	QMRZRXOWKLUVIY-HGAHBTBJSA-N	451.519	3.355	0	1	JGAF	
Nc1ncnc2c1ncn2[C@H]1CCC[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@@H]1O	28238741	CBGJUWODFHKZHS-FXSPECFOSA-N	483.620	3.270	0	1	JGAF	
COC(=O)CN1Cc2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)S1(=O)=O	28391022	LHUZUUOHCWKFDO-UHFFFAOYSA-N	463.644	3.406	0	1	JGAF	
O=C(CN1CCN(C(=O)CCCCN2CCN(c3ccccc3)CC2)CC1)Nc1cccc(Cl)c1	28646721	XZCBERZQJOBTDS-UHFFFAOYSA-N	498.071	3.415	0	1	JGAF	
COc1cc(Cc2nnc(S)n2-c2ccc(Cl)cc2)c(S(=O)(=O)N(C)C)cc1OC	29132636	QVPUIGUPUFGNIC-UHFFFAOYSA-N	468.988	3.068	0	1	JGAF	
CCC(=O)c1c(O)c(C[C@@H]2C(=O)[C@@H](C(=O)CC)C(=O)C(C)(C)C2=O)c(O)c2c1OC(C)(C)C=C2	49872079	BZUFZVRJISCZEM-RDTXWAMCSA-N	470.518	3.376	0	1	JGAF	biogenic
O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccco1)c1coc(-c2ccc3c(c2)OCO3)n1	82075226	HSBJCEPTFGUUMD-IBGZPJMESA-N	459.458	3.321	0	1	JGAF	
CCCCn1cc(C(=O)NCc2ccc(O)cc2)c(=O)c2cc(F)c(N3CCC(C(N)=O)CC3)cc21	84670262	KFSJVKAVDGHPRS-UHFFFAOYSA-N	494.567	3.278	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccc1)[C@H](C)CO2	95687667	QAPVFYULWFXMBD-FHAGJXEFSA-N	483.609	3.278	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2OC[C@@H](C)NC[C@@H]1C	95692671	PSXVKIUCJIMJLV-WJONJSRFSA-N	496.029	3.234	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21	95892229	DSUXFTNGLXCNNP-DCPHZVHLSA-N	458.898	3.448	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCc2ccc(Cl)c(Cl)c2)c2ccccc21	143979885	TVFSNQKXRHKXHD-DJJJIMSYSA-N	489.363	3.125	0	1	JGAF	
O=C(O)CCCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]4Sc5nc(O)sc5[C@H](c5ccccc5)[C@H]34)[C@@H]2C1=O	169309085	RWVOQWRAWNRIMW-SDUIMIKCSA-N	470.572	3.187	0	1	JGAF	
CCCC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@H]4O[C@@H](C[C@@](C)(O)[C@H](OC)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	195200230	IPJWOGNRRLDDDL-JXRHXTKHSA-N	452.588	3.400	0	1	JGAF	
CC[C@@](O)(c1nnn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)n1)C(F)(F)F	205635040	UZTDYJVVVFMAQX-OAQYLSRUSA-N	474.418	3.335	0	1	JGAF	
COC(=O)[C@H](O)[C@H]1C(C)(C)[C@@H](O)[C@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@]1(C)C2=O	238770705	CWIUUACMAKLANV-NLMRTEFUSA-N	486.561	3.127	0	1	JGAF	
O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCCCC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1	299824940	JCTRHKZXDDIGIB-HOCLYGCPSA-N	461.927	3.435	0	1	JGAF	
Cc1cc(F)c2[nH]c([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2c1	586939141	ZNIPIASZGNJHNE-OAHLLOKOSA-N	459.952	3.118	0	1	JGAF	
Cc1ccc(/C=C\S(=O)(=O)NCc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1	586940955	LJYJHAVCYWPBEZ-QXMHVHEDSA-N	450.524	3.021	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)CCN3CCN(C)CC3)c(=O)c3ccccc23)cc1OCC	587669734	NPDTWTIIPFWXPD-UHFFFAOYSA-N	464.566	3.139	0	1	JGAF	
N=C(NCc1c(OC2CCC2)cccc1N1CCCCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1	653848318	RZTMYVIJLNXTCB-QFIPXVFZSA-N	493.608	3.017	0	1	JGAF	
COC(=O)C[C@@H]1[C@]2(C)C3=C(C)[C@H](C4=CCOC4=O)C[C@@H]3O[C@@H]2[C@H](OC(C)=O)[C@@H]2C(C)=CCC(=O)[C@@]21C	2356461115	WCUCXGGXUMYXNT-GFXWUHDFSA-N	498.572	3.246	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)Cc1ccc(F)cc1	61921806	YFXAPVWZUKSZCX-BXTJHSDWSA-N	480.378	3.335	0	3	JGAF	
COC(=O)[C@H](C(C)C)N1CCc2nnn(Cc3ccc(C)cc3)c2-c2cc(F)ccc2S1(=O)=O	96019436	QPHLBEZHEOBWDC-QFIPXVFZSA-N	486.569	3.185	0	3	JGAF	
O=C(Nc1ccc(F)cc1)[C@@H](c1ccnc2ccccc12)N1CCN(CC(=O)N2CCCC2)CC1	199247485	JCHQQNHLYUQEFV-AREMUKBSSA-N	475.568	3.294	0	3	JGAF	
COc1ccc(OC)c(N2C(=O)[C@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@@H]3C2=O)c1	2484071	FRVFDVIJPXIPON-YKUCYRFJSA-N	455.466	3.339	0	1	JGAF	
CCCN(CCOC)c1ccc2[nH]c(=O)c(CCCNC(=O)OCc3ccccc3)nc2n1	3955255	HACXIQSNQBUWEK-UHFFFAOYSA-N	453.543	3.040	0	1	JGAF	
COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(CCCc4ccccc4)CC3)[C@@H]1CO2	26646007	WYFPZXUWZCKNMJ-SQJMNOBHSA-N	451.567	3.066	0	1	JGAF	
O=C(c1ccccc1)[C@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1	27519002	DOISEMCCXBZEJT-RPWUZVMVSA-N	473.573	3.401	0	1	JGAF	
CN1CCN(CCOc2cccc(CC(=O)Nc3nc(-c4c[nH]c5ncccc45)cs3)c2)CC1	34637623	XFDDQXJIFPNJKA-UHFFFAOYSA-N	476.606	3.494	0	1	JGAF	
CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CCS3(=O)=O)ncc1C(F)(F)F	40899770	BBZHHJCMVZXOQN-HZPDHXFCSA-N	455.506	3.463	0	1	JGAF	
Cc1nc(C)c(C(=O)N2CCCC[C@]2(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)s1	43013352	ICPPCODEZYGZTO-XMMPIXPASA-N	499.568	3.159	0	1	JGAF	
OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccc(Cl)s4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O	66076193	LCPLNMQMXPLKAH-NMDLUNGESA-N	488.414	3.284	0	1	JGAF	
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1	66097897	RMPYPIAPDZNPBT-CUBQBAPOSA-N	471.557	3.223	0	1	JGAF	
COc1cc2c(NC3CCN(C)CC3)nc(N3CCCCC3)nc2cc1OCCOCCN(C)C	72135685	AYOFMVZYTOXLKZ-UHFFFAOYSA-N	486.661	3.092	0	1	JGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1[C@@H](C)CC	82235465	NFXBOCCRUMWNSX-NKKJXINNSA-N	486.657	3.283	0	1	JGAF	
NS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1Nc1ccccc1Cl	84690869	QLLNEEMWTUGMQG-UHFFFAOYSA-N	457.917	3.183	0	1	JGAF	
CCCC[C@H](O)[C@H](O)/C=C/C=C(/CCCC[C@@H]1N[C@H](C)CCC[C@H]1CC(=O)O)C[C@H](O)CO	85490817	UXJFWCPQNHCSNL-FRXHIVCGSA-N	469.663	3.306	0	1	JGAF	biogenic,in-vitro
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@H](C)N(C)C[C@H]1C	95687461	KCDFBMJFIMZSPM-LRAJWGHMSA-N	473.574	3.371	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C3=CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95701068	WJZPDOIMHJNCKS-FGSXEWAUSA-N	458.603	3.311	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)c1cccnc1	95729667	YLSYGUYZVMKXCN-JXQFQVJHSA-N	478.593	3.426	0	1	JGAF	
CCCC(=O)N1CC2(C1)CN(C(=O)c1ccc(F)cc1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	95867539	VYVXGZYSBGMWAY-OAQYLSRUSA-N	465.525	3.385	0	1	JGAF	
COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cc(F)ccc3N3CCNCC3)cs1)C2	96269594	QXEAJRBXUFKBOU-UHFFFAOYSA-N	467.526	3.113	0	1	JGAF	
O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)c1ccc(N2CCOCC2)cc1	101029670	SCPGJPJJOJVRHX-ZRZAMGCNSA-N	474.513	3.019	0	1	JGAF	
C[C@H]1CN(Cc2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CCN1	113524461	BPEQUIQBCWEGBU-KRWDZBQOSA-N	462.602	3.181	0	1	JGAF	
O=C(c1nc2c(C(F)(F)F)cc(C3CC3)cn2c1Cl)N1CCN([C@H]2CC[C@@H](O)CC2)C(=O)C1	116585956	LNROGYAUORASNG-SHTZXODSSA-N	484.906	3.472	0	1	JGAF	
C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2OS(=O)(=O)O	139104997	UWPTUYJASNIIJM-LOVVWNRFSA-N	450.575	3.325	0	1	JGAF	in-vitro
C[C@H]1C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23OC(=O)/C=C\[C@@H](C)[C@H]1O	169290961	JDIDLBCBCVLVMU-RBDFMUHTSA-N	465.590	3.198	0	1	JGAF	
CCOC(=O)C1=C(O)C[C@@H](c2ccccc2)N([C@@H](O)CN2CCN(C)CC2)[C@@H]1c1ccccc1	169340657	PIUINYIQJYRZLE-LLZJGCNPSA-N	465.594	3.116	0	1	JGAF	
Nc1noc2cc(NC(=O)[C@@H](O)c3cccn(-c4ccc(OC(F)(F)F)cc4)c3=O)ccc12	205449570	LMDYTZLOSRFUFL-KRWDZBQOSA-N	460.368	3.132	0	1	JGAF	
C[C@](O)(COc1ccc(NC(N)=S)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	220642466	NBIMVBJHBGSFIJ-KRWDZBQOSA-N	458.418	3.038	0	1	JGAF	
C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCCCC/C=C/[C@H]3[C@@H]2O[C@]12C	238771780	WHFRGAGFFDXGCA-IZYCEXTPSA-N	465.590	3.487	0	1	JGAF	
C/C=C(\C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@@H]2CC[C@H](OC(=O)/C=C/[S@](C)=O)[C@@H](C)[C@]21C	257565422	VIUDBOBKMBZVGZ-XQQJNNLHSA-N	464.580	3.366	0	1	JGAF	endogenous,in-man
O=S(=O)(c1ccc2nc(/C=C/c3c(F)c(F)c(F)c(F)c3F)[nH]c2c1)N1CCOCC1	587134891	QHVSSVGCEJZGRO-DUXPYHPUSA-N	459.396	3.450	0	1	JGAF	
CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1	587229009	XQKNKNAYQMIRBR-UHFFFAOYSA-N	470.429	3.355	0	1	JGAF	
CS(=O)(=O)C[C@]1(c2cncc(Br)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587609776	WDJCFCQTIHJVNT-GHTZIAJQSA-N	490.331	3.451	0	1	JGAF	
CCOC(=O)[C@H]1CCN(C(=O)OCc2ccccc2)CC[C@]12NCCc1c2c(C(C)C)nn1C	962916164	XAJOHLGOUGABHJ-IBVKSMDESA-N	468.598	3.496	0	1	JGAF	
CCOC(OCC)[P@](=O)(CCCCCNC(=S)SC[C@H](NC(C)=O)C(=O)O)OCC	1857769052	AVPFBLSFWFTQPA-HBIPHATFSA-N	486.593	3.025	0	1	JGAF	
COC(=O)c1c(C)cc(OC)c(C=CC(=O)O)c1Oc1c(O)c(C)c(O)c2c1[C@@H](OC)OC2=O	2356334801	NJXPKCFORWWXRW-QHCPKHFHSA-N	474.418	3.215	0	1	JGAF	
CCCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCCC)O[C@H](CO)[C@H](O)[C@H]1OC(=O)CCCCC	2356389759	GWRLDSTZVHOXAA-JYTHNSPOSA-N	474.591	3.172	0	1	JGAF	
COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(OC)c1O[C@@H](CO)[C@H](O)c1ccc(O)cc1	2356597869	WXOXDRLPHGCVED-BFMBIBTESA-N	498.484	3.000	0	1	JGAF	
COc1ccc(Nc2cc(C(=O)NCCCN3CCN(C)CC3)c3ccccc3n2)cc1OC	20212179	PIOISUZQKHFSOG-UHFFFAOYSA-N	463.582	3.363	0	3	JGAF	
CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3cc(OC)ccc3NC(=O)[C@@]12C	36387233	LRZOHBJLHHFJFT-CCIIEHSASA-N	450.491	3.099	0	3	JGAF	
Cc1ccc(S(=O)(=O)N(C)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2[C@H](C)O)cc1	72137988	FAOJGHGUQRLFLM-OXMFBNLJSA-N	453.608	3.466	0	3	JGAF	
COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCCN2C(=O)c2c(F)cccc2F)c1	95599775	NSUUAWHMTPUKLV-FCHUYYIVSA-N	485.531	3.276	0	3	JGAF	
COCCOCN(C(=O)C1=CCC2(CC1)OCCO2)c1ccccc1I	1654031	JBCFLBBGLQGXOZ-UHFFFAOYSA-N	473.307	3.098	0	1	JGAF	
COC(=O)c1sc(N2C(=O)C(=O)[C@H](C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccco2)nc1C	1867021	WFMFIQIRIFFITB-DLBZAZTESA-N	468.487	3.304	0	1	JGAF	
CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21	4354737	PCBFUEPOGFUBJX-IBGZPJMESA-N	458.628	3.131	0	1	JGAF	
CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1	13488654	XHRLUUGNVDAOHE-WPFOTENUSA-N	460.615	3.139	0	1	JGAF	
O=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)NC1CCN(Cc2ccccc2)CC1	13725942	WKKWQBRPKVDRTP-UHFFFAOYSA-N	459.550	3.344	0	1	JGAF	
C[C@H](CO)C/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	44405010	VETOFLYTLILVJD-DNBCLWFOSA-N	450.660	3.274	0	1	JGAF	
O[C@](CN1CCN(CCCOc2ccccc2Cl)CC1)(Cn1cncn1)c1ccc(F)cc1F	45283549	CDCKTARBETYHIG-XMMPIXPASA-N	491.970	3.184	0	1	JGAF	
CCOc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)C(=O)OC)cc1	72112980	ZQEZWHWGCQJCBG-DQEYMECFSA-N	474.557	3.327	0	1	JGAF	
Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cccc(CNC(=O)CN)c1	72171966	MNWSLSMYDZPEOK-UHFFFAOYSA-N	492.320	3.341	0	1	JGAF	
CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2)CC1	72178701	XFXOOLLVYYZWQL-UHFFFAOYSA-N	491.621	3.288	0	1	JGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C)C(=O)N[C@H]3CCCCNC3=O)co2)cc1	82070461	QSBBPXNWYBUWGK-XLIONFOSSA-N	470.570	3.204	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccncc2)C[C@@H]1C	95660966	XGJDEMLFYZDHTE-RHGYRFJNSA-N	454.571	3.046	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95687739	VARUUMNPJRNSED-XHNVNVPESA-N	481.593	3.220	0	1	JGAF	
O=C(C[C@@H]1CCOC1)N1CCC[C@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1	166856041	WCRWZAGXGQAXKF-MBSDFSHPSA-N	450.539	3.426	0	1	JGAF	
CS(=O)(=O)N[C@H]1CC[C@H](Nc2cc(-c3cncc(NCC4CCOCC4)n3)c(Cl)cn2)CC1	169703812	LNKNPYQHKCMOMT-CALCHBBNSA-N	495.049	3.303	0	1	JGAF	
CCN(Cc1cn(Cc2ccc(Cl)cc2)nn1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	206953856	LVPQRWIZEODDPI-HSZRJFAPSA-N	487.942	3.259	0	1	JGAF	
Cn1ncc(-c2ccc(C(=O)N(c3nccc4ccn(C)c34)[C@@H]3CCCNC3)cc2)c1C(=O)O	219141133	IOHAAGRRFZIREZ-LJQANCHMSA-N	458.522	3.071	0	1	JGAF	
[C-]#[N+]c1ccc(C(=O)Nc2ccc(F)c([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)nc1	261159988	QSJPABCOZGEIEO-NPMABZOXSA-N	492.515	3.346	0	1	JGAF	
COC(=O)c1c(C(=O)OC)c2c(C)cc(C)cn2c1C(=O)c1cc(OC)c(OC)c(OC)c1	299825091	WEAWXTYJCMXCDQ-UHFFFAOYSA-N	455.463	3.386	0	1	JGAF	
CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@H]1CCCCNC1=O	299874095	AVCXBQOFVPTYKC-BULFRSBZSA-N	490.557	3.411	0	1	JGAF	
COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2[nH]c(=N)[nH]c(Cl)c-2n1	587788363	ZSKPAPGGRVHJKV-UHFFFAOYSA-N	471.857	3.345	0	1	JGAF	
Cc1nn(CCS(C)(=O)=O)c(C)c1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587847655	GSMKZAYTDSNCQH-JEOXALJRSA-N	458.397	3.244	0	1	JGAF	
CC(C)=CCC/C(C)=C/CO[P@](=O)(O)O[P@](=O)(O)OCC[C@@H](O)C[C@](C)(O)CC(=O)O	914431237	WJXJJEWDRXZOEO-IPKGWLELSA-N	488.407	3.297	0	1	JGAF	
CCOC(=O)C(=O)C[C@@]1(c2ccccc2C)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963143408	LXQHEKJONMINSV-MZNJEOGPSA-N	488.562	3.464	0	1	JGAF	
Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NC(CO)(CO)c1cccc(F)c1	1772571481	QXNWPKOVPMRJNW-UHFFFAOYSA-N	485.462	3.249	0	1	JGAF	
Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2sncc2Cl)C3=O)ccc2c1COC2=O	1772634810	YOWSJEFTYPIJNP-SFHVURJKSA-N	461.971	3.328	0	1	JGAF	
CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H](O)COC)cc21	1857585936	RKGXDZOVFDXVAW-JOCHJYFZSA-N	459.546	3.078	0	1	JGAF	
Nc1ccc(C2CC2)cc1CN1CCN(C(=O)CNC(=O)[C@H]2CC23CCC(F)(F)CC3)CC1	1857645355	RSNYPAGCHITPPI-HXUWFJFHSA-N	460.569	3.122	0	1	JGAF	
CS(=O)(=O)c1ccc(-n2cc(/C=C/C(=O)NCCc3ccccn3)c(-c3cccnc3)n2)cc1	1857766660	WUYGBAGWEBYHCC-KPKJPENVSA-N	473.558	3.105	0	1	JGAF	
COc1ccc(C(=O)O[C@@H]2CN3Cc4c(cc5c(c4OC)OCO5)[C@@]24C=C[C@H](OC)C[C@H]34)cc1	1911574350	QACGNHJYHTTWOX-OHBSULSQSA-N	465.502	3.069	0	1	JGAF	
OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@@H](NCc2ccc(F)c(F)c2)C[C@H]1O	2356289238	RUYHVDPIWCSEBY-NVXDSCFRSA-N	455.505	3.024	0	1	JGAF	
CCOC(=O)C1=CC(=CCN2C=CNC2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)C2CCCC2)O3)O1	2356816394	DAQVZIRKRRZHHM-HOFKKMOUSA-N	482.577	3.497	0	1	JGAF	
Cc1cc(C(=O)[C@H]2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)ccc1OCc1ccccc1	2339856	VKMSDRXQRQKECM-LOSJGSFVSA-N	471.557	3.482	0	1	JGAF	
CC(C)c1ccc(N2C(=O)[C@H]3C[C@@H](NS(=O)(=O)c4ccc(F)cc4F)CCN3C2=O)cc1	25179602	YIZGAEFXEQEYRK-QFBILLFUSA-N	463.506	3.366	0	1	JGAF	biogenic
Cc1ccc(C(=O)CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)cc1	28712700	DMCWMGIDSNXQTB-INIZCTEOSA-N	479.508	3.106	0	1	JGAF	
CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@@H](C)N2CCOCC2)s1	28827411	BHMZKSMLPYGIEY-KDOFPFPSSA-N	466.554	3.281	0	1	JGAF	
CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(CC)CCCc2ccc(F)cc2)cc(-c2nnnn2C)c1	29039917	ZKBWRGSSTRYGHO-KOSHJBKYSA-N	497.619	3.404	0	1	JGAF	
COCC(=O)O[C@H](C)O/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1	29482688	PPCJSBCPLJKJSL-DKIZVAMUSA-N	454.863	3.386	0	1	JGAF	
CC[C@H](C(=O)N1CCCCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O	34689239	SNDFDRWZUPUUSI-LEWJYISDSA-N	478.014	3.164	0	1	JGAF	
COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C3CCCC3)n2)cc1	40939031	QFILLEUWIHDSLQ-UHFFFAOYSA-N	456.572	3.432	0	1	JGAF	
CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1	64587551	YKABHUXQCDNVQB-RMXYQJDTSA-N	498.627	3.349	0	1	JGAF	
COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4nc(C)c5c4CCCC5)cc3F)CC2)on1	72111263	JDMULPKHYQBDGR-CQSZACIVSA-N	481.528	3.335	0	1	JGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)O)co2)cc1	82070971	YJEOLMGNUNAMLZ-LJQANCHMSA-N	463.556	3.311	0	1	JGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCCC1)c1coc(-c2cccs2)n1	82080904	NHXPUXAMJAVYOL-IBGZPJMESA-N	452.580	3.346	0	1	JGAF	
CCCCNc1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc2cc(OC)c(OC)cc12	82129345	VBRGLKMYIXQUDT-UHFFFAOYSA-N	459.572	3.161	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@H](C)N(C)C[C@H]1C	95688389	GCVUEFRAKHDCHL-YDIMBITNSA-N	489.638	3.232	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1cccnc1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95692375	IERCBNABLGDWRK-GLDPYIMESA-N	496.608	3.467	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)C(=O)c1ccncc1	95701633	WODRPUOJJLEBDV-XFAGBWLFSA-N	492.551	3.275	0	1	JGAF	
CN(C)C(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95888964	VIMBYAUSLOBJBL-QGCDCVKKSA-N	487.503	3.076	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2)C1CCC1	95899586	LZDDXNBPWKIZEF-HFFYFMGZSA-N	476.573	3.395	0	1	JGAF	
Cc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)Nc2cccc(Cl)c2)[C@H](CO)O1	95907934	APSVDPZHEKUSQF-ZCNNSNEGSA-N	482.002	3.047	0	1	JGAF	
CCNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OCC)c3)O[C@@H](C)C(=O)N4)CC2)c(C)c1	96274098	LRYGOSVXEZTIKJ-SFHVURJKSA-N	466.582	3.185	0	1	JGAF	
COc1ccc(CN2C(=O)N(c3cnn(Cc4c(C)noc4C)c3)C(=O)C2(C)C)cc1OC	115732254	CSXADPUEKDTMGL-UHFFFAOYSA-N	453.499	3.301	0	1	JGAF	
CC(C)N1CCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)CC1	473113887	KPSDYCNOHQFWBV-UHFFFAOYSA-N	491.557	3.221	0	1	JGAF	
CCCCCOc1cc2nc(-c3cccc(S(=O)(=O)NCC(N)=O)c3)[nH]c2cc1Br	586935502	HXGVPXPXDKMBLL-UHFFFAOYSA-N	495.399	3.325	0	1	JGAF	
COC(=O)c1ccnc2[nH]c(-c3cc(S(=O)(=O)N4CCc5ccccc54)ccc3OC)nc12	586956342	HDINLAXDDLNWIS-UHFFFAOYSA-N	464.503	3.172	0	1	JGAF	
CN1N/C(=C\C(=O)Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2C1=O	957747931	HABKFQXKIOOEIG-QJOMJCCJSA-N	491.592	3.309	0	1	JGAF	
COc1ccc2c(c1OC)[C@H]([C@H]1CCC(=O)N1C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963775058	IHCLJLQEBDCTFO-XXBNENTESA-N	461.518	3.115	0	1	JGAF	
O=C(N[C@H](Cc1ccc2cc(OCCCN3CCNCC3)ccc2c1)C(=O)O)c1cccc(F)c1	1772593954	WELDKWOBXBBMCY-RUZDIDTESA-N	479.552	3.079	0	1	JGAF	
C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(C3COC3)c2c1	1857591527	WSZNADZVOCEZLB-GOSISDBHSA-N	457.530	3.002	0	1	JGAF	
COCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccc(C)cc1	13505740	RKXNBHSMIOITCP-DEOSSOPVSA-N	470.570	3.285	0	3	JGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](NCc1ccc(OC)cc1)CC1(CCN(C(C)=O)CC1)O2	758306	ITNSKCAQWWTZQT-WIOPSUGQSA-N	495.620	3.190	0	1	JGAF	
COc1ccc([C@H]2[C@@H](C(=O)NC[C@@H]3CCCO3)CCC(=O)N2c2ccc3c(c2)OCO3)cc1	4142133	OLCUETBBKUZITO-SKPFHBQLSA-N	452.507	3.203	0	1	JGAF	
CC[C@H](C)CNC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	13737039	WRUSVHHLDNFGDB-LHLZYUOTSA-N	450.620	3.484	0	1	JGAF	
COc1ccccc1N1CCN(Cc2c(Br)nc3c4ccccc4n(C)c(=O)n23)CC1	13780722	WUCODQAADGJJAC-UHFFFAOYSA-N	482.382	3.280	0	1	JGAF	
O=C(NCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2ccc(Cl)cc2)CC1	13833408	USXRHYYORCXRFN-UHFFFAOYSA-N	494.983	3.354	0	1	JGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@@H]3CC[C@H](O)C=C3Br)cc2)cc1	27657940	ZXQRCQILIYTPOF-QKYXUNIQSA-N	496.379	3.143	0	1	JGAF	
Cc1cnc(-c2nnc(SCCN3CCc4ccc(-c5cc(C)nn5C)cc4CC3)n2C)cn1	28712504	FJVFFJPYYUVVJU-UHFFFAOYSA-N	474.638	3.482	0	1	JGAF	
OC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O	28900890	HKAZYMMSHODJMN-UZINISAASA-N	464.558	3.495	0	1	JGAF	
Cc1cc(C)c2c(=O)n(C[C@@H](O)CN3CCN(c4cccc(C(F)(F)F)c4)CC3)sc2n1	32016505	OGGXJGRSPWEOJU-SFHVURJKSA-N	466.529	3.277	0	1	JGAF	
CO[C@@H]1C[C@@H](C(=O)N(C)C)N(C(=O)NCc2ccc(C(=O)N3CCCCc4ccccc43)cc2C)C1	38383391	AWOLMGJLKPNBDY-NOZRDPDXSA-N	492.620	3.365	0	1	JGAF	
CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)Nc2cc(-c3ccc(Cl)cc3)n[nH]2)CC1	40430110	ZPSKNORUWIIOKQ-UHFFFAOYSA-N	474.974	3.456	0	1	JGAF	
CNc1ncccc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc3c(c1)OCO3)CC2	45338152	ITAROIZXXBCKOA-UHFFFAOYSA-N	482.500	3.155	0	1	JGAF	
Cc1ccc(Cn2cc(CN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)C(C)C)nn2)cc1	64448366	CEAICBNEXQLLFF-VWLOTQADSA-N	481.551	3.303	0	1	JGAF	
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCOc3cccc(CNCCc4ccccc4F)c3)c2s1	73199511	UTPREWJYUHXHLZ-QHCPKHFHSA-N	497.592	3.469	0	1	JGAF	
O=C(N[C@@H]1CCCCNC1=O)[C@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1	82081203	JHCRQKZLUGHKFH-DOTOQJQBSA-N	460.987	3.101	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)N(C)C[C@@H]1C	95688417	NQRVDZOPZOORAV-AXHZCLLHSA-N	453.583	3.304	0	1	JGAF	
COc1cccc(NC(=O)Nc2ccc3c(c2)OC[C@H](C)NC[C@@H](C)[C@@H](OC)CN(C)C3=O)c1	95690105	NAQHKEYVSHPAHI-DGGJZMOXSA-N	470.570	3.433	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(Cc2cncnc2)C[C@@H]1C	95690236	DRUGZYWRQAVALM-GLDPYIMESA-N	498.628	3.013	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)C1CCC1	95701232	KVAMXDDXXUCBEG-HKARXFIJSA-N	469.557	3.366	0	1	JGAF	
Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1	95701744	DKAYKVYVRAVKTF-KHCICDEESA-N	486.634	3.299	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2ncc(Br)cc2C1=O	95702492	YBWXWYWEAHQIFE-GUXCAODWSA-N	462.388	3.196	0	1	JGAF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1	95899511	IIKGLJNRUWVACF-YPLHNQGHSA-N	480.561	3.135	0	1	JGAF	
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)N2C[C@H]3CNC[C@H](C2)O3)ccc1Cl	101155099	AVAIOUHGLVMSNA-LVYGEQAQSA-N	458.002	3.099	0	1	JGAF	
O=C1CCc2ccc(CC3[C@H]4CC[C@H]3CN(C[C@@H]3COc5c(ccc6c5CC(=O)N6)O3)C4)cc2N1	101341670	OTEFKTISRAMNKM-SLFFLAALSA-N	473.573	3.406	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)NCCCN1CCN(C)CC1	104231637	SFOPYEJHJVXQTQ-AHKZPQOWSA-N	494.636	3.330	0	1	JGAF	
COc1ccc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ncccc3S2(=O)=O)nc1OC	211272513	NADVAWWMPXTUET-UHFFFAOYSA-N	480.424	3.247	0	1	JGAF	
C[C@@]12C[C@H](c3ccc(NC(=O)c4ncc(C#N)[nH]4)c(C4=CCCCC4)n3)C[C@@](C)(O1)[C@@H](O)[C@H]2O	261094993	FFHAUJKTAWRKHY-MHHKJGJLSA-N	463.538	3.033	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CC(F)(F)C4)c3Cl)C2)cc1	261142837	NJBKCPJEPWMJGN-SUMWQHHRSA-N	451.905	3.440	0	1	JGAF	
COc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1Cl)[nH]c(=O)n2CCN(C)C	299834770	CGTRKNMCQHXJSM-UHFFFAOYSA-N	459.355	3.007	0	1	JGAF	
CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)cc1	587041565	XVKCYMYOVDUVGV-QGZVFWFLSA-N	460.581	3.100	0	1	JGAF	
COC(=O)c1ccc([C@]2(C3CCNCC3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1	962711933	SZIZSCSGELJDQL-NFBKMPQASA-N	480.458	3.473	0	1	JGAF	
CN1CC[C@H]2CCN(c3nc(O)c(-c4ccc5ccccc5n4)c(N[C@@H]4CCCNC4)n3)[C@H]2C1	1772586427	YFGPNNNDPGICMI-JQVVWYNYSA-N	459.598	3.092	0	1	JGAF	
COc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCCNC(C)=O)C4)c2ccccc12	1772647551	SQFZEAADYPVXRW-SFHVURJKSA-N	476.602	3.251	0	1	JGAF	
O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1ccccc1F)C2	1857550311	BEVCVHALRZQTTA-OAQYLSRUSA-N	493.604	3.235	0	1	JGAF	
COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(=NCCc4ccccn4)[nH]c3[C@H](C)[C@@H]2[C@H]1O	2356322148	ZJGPUMVPBWSCQL-RFESFKQZSA-N	486.682	3.066	0	1	JGAF	
CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccccc3)[C@H](O)CC[C@@H]2[C@@]1(C)CO	2356520629	UDILBYIXSKHXNK-VWMLIPJHSA-N	460.615	3.384	0	1	JGAF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)OC(C)(C)C	2356664056	FLVRUHXPQCZYOV-BVSLBCMMSA-N	472.630	3.051	0	1	JGAF	
COc1cc2ccc1Oc1cc(ccc1O)C=CC(=O)NCCCCNCCCNC(=O)C=C2	2356698426	VORDLWWRJHUEPR-UHFFFAOYSA-N	465.550	3.225	0	1	JGAF	
CNC(=N)N[C@@H]1CCC[C@@H]2CC[C@H]([C@H](O)C[C@H](CCc3ccc(O)c(OC)c3)OC(C)=O)C[C@H]21	2356777918	HOPPGXHNKOVFBD-DTRVVKHVSA-N	475.630	3.345	0	1	JGAF	
COc1cc2c(cc1OC)[C@H](C(=O)Nc1ccc3c(c1)OCCO3)[C@@H](c1cccnc1)N(C)C2=O	4056963	KHRYCVGPQFKQAY-BJKOFHAPSA-N	475.501	3.419	0	3	JGAF	
CCCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1	6481501	GLQNOJWVVNTVEY-QGZVFWFLSA-N	457.600	3.397	0	3	JGAF	
CC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	777071	RCUPKNMINIZPFP-NOZRDPDXSA-N	499.652	3.303	0	1	JGAF	
Cc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)n1	28569176	NZIPBDPDZPUDLD-UHFFFAOYSA-N	452.525	3.260	0	1	JGAF	
COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(C(=O)NCCN(C)C)cc13)CC2	28878060	IWHCCXKZMXALTR-UHFFFAOYSA-N	467.566	3.308	0	1	JGAF	
CCC(C)(CC)OC(=O)C[C@H](C)NC(=O)C1=NO[C@H](C(O)(C(F)(F)F)C(F)(F)F)C1	36184812	BMCZMRJCAQTCOR-ONGXEEELSA-N	450.376	3.004	0	1	JGAF	
CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@]2(C)[C@@H](O)CC[C@@H](C)[C@]23OC(C)(C)[C@H]1[C@H]3OC(C)=O	40848512	XPNFKKAWUVTMHW-BBJMFWAYSA-N	474.550	3.050	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1	82198274	SJCVANHYVBIFNT-PMASJOIYSA-N	456.583	3.235	0	1	JGAF	
C[C@@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(N2CCNCC2)c1	84706775	KHGRPPNBHXGZMC-GOSISDBHSA-N	472.655	3.185	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccncc1)[C@@H](C)CO2	95693011	AICRRUIGWBNRBB-AXHZCLLHSA-N	468.598	3.436	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95702981	WMLNUIQLZOVXNB-MSYCTHLASA-N	474.623	3.299	0	1	JGAF	
CCCNC(=O)N1CC2(C1)CN(C(=O)c1ccccc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	95796698	BMCDYGKMUWCUEK-NRFANRHFSA-N	462.550	3.039	0	1	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)NCC1CC1	95886525	LOOZGNFGCOROAR-ZGXWSNOMSA-N	486.396	3.051	0	1	JGAF	
CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(OCCN3CCOCC3)n2)on1	142061427	WSYDUJLPFVNLTM-UHFFFAOYSA-N	468.562	3.255	0	1	JGAF	
COc1ccc(C[S@@](=O)[C@@H]2CC(=O)O[C@@H](C)CCC/C=C\[C@@H]3C[C@H](O)C[C@H]3[C@@H]2O)cc1	169318136	SVGAHUJGIAPXPY-BVNIRVBUSA-N	450.597	3.122	0	1	JGAF	
C[C@H]1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C(F)F)n21	208092292	KLEMFAOWDQXMRO-LBPRGKRZSA-N	468.439	3.399	0	1	JGAF	
COc1ccc2cc1Oc1cc(cc(OC)c1O)/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/2	238734184	PXTQTPSOXAZCQC-AMMQDNIMSA-N	495.576	3.234	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)C(C)C)cc1	586933093	MMAZMPHOEYUXID-LJQANCHMSA-N	480.493	3.196	0	1	JGAF	
O=S(=O)(c1ccc2[nH]c(-c3cccnc3S(=O)(=O)C(F)(F)F)nc2c1)C(F)(F)F	587127552	WYVQRWKOCKBBMA-UHFFFAOYSA-N	459.349	3.212	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2c1	587148064	FHRKHKAUVZTXAQ-OAHLLOKOSA-N	462.522	3.436	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](N)CCCNC(=O)OCc3ccccc3)[nH]c2c1	587260186	UJGRLZLCICKHGF-IBGZPJMESA-N	473.599	3.300	0	1	JGAF	
COc1cc2c3c(c1)O[C@](c1cc(Cl)ccc1OC)([C@H]1CCCN(C=O)C1=O)[C@@H](C2)C3=O	587422383	YVKOCVQGDBOAEM-KEWLPNKHSA-N	455.894	3.395	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(-n4cnnn4)c3)c(=O)c3ccccc23)c(O)c1	587667652	OOKXZNBNBNJIMC-UHFFFAOYSA-N	481.516	3.280	0	1	JGAF	
CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(C(=O)OC)cc3s2)CC1	653799943	JWEFLINRHHNIGU-SFHVURJKSA-N	483.623	3.453	0	1	JGAF	
O=C(NC[C@@H]1CCCO1)c1cc([C@@]2(C3CCCCC3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c[nH]1	962896161	AKRAVSCMPHPMGV-AMZDPNTKSA-N	469.557	3.485	0	1	JGAF	
COC(=O)Cc1ccc2c(c1)[C@@]1(NCCc3ccc(C(=O)N(C)C)cc31)c1ccccc1OC2	962934196	VUVKTNLLENLOKC-NDEPHWFRSA-N	456.542	3.434	0	1	JGAF	
COc1ccc2c(c1OC)[C@H](c1cn(C)nc1-c1cnn(C)c1)N(C(=O)c1ccccc1N)CC2	963137219	GRYDMYAGQREXTH-DEOSSOPVSA-N	472.549	3.208	0	1	JGAF	
O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1C[C@@H]2CNCCN2C1=O	1772587204	ZXMXTZDPRLMPAV-HNNXBMFYSA-N	457.412	3.291	0	1	JGAF	
Cc1cccc(F)c1CN1C[C@H](c2cn(C)c3c(N4CCN(C)C(=O)C4)cccc23)[C@@H](N(C)C)C1	1772627552	XHEHKTJNMBWBPE-BVAGGSTKSA-N	477.628	3.434	0	1	JGAF	
Cc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(S(C)(=O)=O)c23)cn1	1911581890	MMGQOINZIAPLCN-UHFFFAOYSA-N	453.499	3.189	0	1	JGAF	
COc1cc(C[C@@H](Cc2cc[nH]c2)[C@@H](O)CC(=O)[C@@H](CO)Cc2ccc(O)c(OC)c2)ccc1O	2356623106	BJYIPNSYFGVQPI-IMSXRSKXSA-N	483.561	3.016	0	1	JGAF	
Cc1cc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCCN2CCOCC2)n[nH]1	20640948	DTDRJVSWCPYZFH-UHFFFAOYSA-N	498.634	3.096	0	3	JGAF	
CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N[C@H]1c1ccc(Br)cc1F	61958861	JQIIWHYMPBAHGJ-INIZCTEOSA-N	459.293	3.020	0	3	JGAF	
COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@@H]2NC(=O)Cc1cccs1	12531634	SRZUZAYZCIILMQ-WJNSRDFLSA-N	450.645	3.286	0	1	JGAF	biogenic
COc1cc(/C=C/C(=O)NCCCCN(C/C=C(\C)CC/C=C(\C)CO)C(=N)N)ccc1O	15217358	IGHKIFVCHFGRQA-YAPUXVEDSA-N	458.603	3.171	0	1	JGAF	
CC1CCN(c2c(NCc3ccc(C(=O)N4CCn5c4nc4ccccc45)cc3)c(=O)c2=O)CC1	20414644	YAEYPFSLGGVIIK-UHFFFAOYSA-N	469.545	3.141	0	1	JGAF	
Cn1cnc(CN2C[C@@H](NS(=O)(=O)c3ccccn3)Cc3cc(-c4ccccc4)ccc32)c1	28816043	VYONCLFZDIJACR-QFIPXVFZSA-N	459.575	3.392	0	1	JGAF	
CCN(CC)C(=O)c1c(NCC(C)C)c2cccnc2n2c(CC(=O)NCC(C)C)nnc12	40957633	JNDRKBMKFFLHTR-UHFFFAOYSA-N	453.591	3.142	0	1	JGAF	
COc1cc([C@H](O)[C@H]2CNC(=N)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1	64380879	YNUVMEAHUNFWMQ-LYLBAIIYSA-N	451.502	3.106	0	1	JGAF	
CN(C)CCCNc1nc(-c2ccc(Cl)cc2NC(=O)CN2CCN(C)CC2)nc2ccccc12	95562294	YSZADHNHUXEXFE-UHFFFAOYSA-N	496.059	3.500	0	1	JGAF	
COc1cc(C(=O)N2CCOCC2)c(F)cc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1	95579696	FKNAWDCGDQUZRV-UHFFFAOYSA-N	455.412	3.433	0	1	JGAF	in-vitro
Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@H]1CO	95675731	HMAQNEDPCLDOSX-WBAXXEDZSA-N	483.352	3.111	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95700648	LNRIBOHVYUDTIQ-YCRNBWNJSA-N	489.638	3.174	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)Oc2ncc(C3=CCCCC3)cc2C1=O	95701088	KFVGLEKSFCKGES-YDIMBITNSA-N	478.593	3.426	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4F)cc3C(=O)N2C)O1	95888196	NTWYNCZCGIYGQZ-BUVFEPMLSA-N	484.528	3.377	0	1	JGAF	
CCN(CC)C[C@H](O)CNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(F)cc21	96284767	SANPFBFWRPCKIY-USCXLKSCSA-N	454.546	3.094	0	1	JGAF	
Cc1nc[nH]c1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12	101647781	BRFRGFJKBINZKV-UHFFFAOYSA-N	475.940	3.255	0	1	JGAF	
COc1ncc2cc(C(=O)Nc3cc(C(=O)NCc4cccs4)ccc3Cl)c(=O)[nH]c2n1	103250306	PCIQNDJCGPAWGK-UHFFFAOYSA-N	469.910	3.224	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCCSC)N(C(=O)c3cccnc3SC)C2)c1	104645959	GGUSZFTZNNUSFB-FPOVZHCZSA-N	489.663	3.481	0	1	JGAF	
CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@](CCSc1cccs1)(CC(C)C)C(=O)NO	141883846	QKBBCSLYMZPVMT-WZONZLPQSA-N	477.652	3.242	0	1	JGAF	
COCCc1ccc(OC)cc1Nc1nc2ccccc2nc1NS(=O)(=O)C1CCNCC1	147284276	HWDSKJCTUHWYRX-UHFFFAOYSA-N	471.583	3.065	0	1	JGAF	
O=C(N[C@H](C(=O)N[C@@H]1CCCc2ccccc21)c1cccnc1)c1ccc(-n2cncn2)cc1	148664435	BMIWGAPTSPJEJO-RPWUZVMVSA-N	452.518	3.327	0	1	JGAF	
CNC(=O)c1cc(C)nc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1	148977695	DRTNQHBPTOBJJH-JOCHJYFZSA-N	498.027	3.306	0	1	JGAF	
CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	169692937	XGZZHZMWIXFATA-IQJJJTBVSA-N	476.573	3.090	0	1	JGAF	
COc1cc(C(=O)N2CCOCC2)c(Cl)cc1Nc1ncc(Br)c(OC)n1	169705190	FWBQGPKRWWETTF-UHFFFAOYSA-N	457.712	3.126	0	1	JGAF	
COC(=O)C[C@H]1C(C)(C)[C@@H]2O[C@H]3[C@@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]2(C)[C@H](c4ccoc4)OC(=O)C[C@@]2(O)[C@@H]13	238738597	GZYBZGFGYJNASN-JTJDGMAHSA-N	486.561	3.223	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3c(O)nc(S)nc3[nH]2)c1	586929818	ARTKRJDWDGKGIA-UHFFFAOYSA-N	462.601	3.035	0	1	JGAF	
O=S(=O)(c1cc(Br)cc(-c2nc3cccc(F)c3[nH]2)c1F)N1CCOCC1	587140292	XRBULJKHDADQQO-UHFFFAOYSA-N	458.284	3.292	0	1	JGAF	
CC(=O)[C@H](CN1C(=O)c2ccccc2C1=O)[C@]1(C)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21	962663751	JLPWLZXMPDVSDO-FAQZDJIUSA-N	485.540	3.050	0	1	JGAF	
COC(=O)C[C@@H]1C(=O)N(Cc2cccs2)C=C[C@]12NCCc1cnc3c(OC)cccc3c12	963056736	MAUTVHKHTQKRTF-CLOONOSVSA-N	463.559	3.381	0	1	JGAF	
O=C(O)CNC(=O)c1c(O)c2cccc3c2n(c1=O)C[C@H](c1ccc(C(F)(F)F)cc1)S3	1857554994	GOQNIKUGFBMLNU-CQSZACIVSA-N	464.421	3.387	0	1	JGAF	
CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cc(OC)ccc2F)c1F	1857591435	MJOOUABAEOZHTB-MRXNPFEDSA-N	477.508	3.488	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1ccc2c(c1)CN(C)C2=O	1857619263	ZMCQIFKUVOZJTQ-UHFFFAOYSA-N	482.544	3.097	0	1	JGAF	
OC[C@@H]1[C@H](O)C[C@@H](NCc2ccc(OC(F)(F)F)cc2)[C@@H]1Cc1ccnc(-c2cccnc2)n1	2356366201	BXVGKNGHROGGCG-CIAFKFPVSA-N	474.483	3.127	0	1	JGAF	
CC[C@H](C)Sc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCN23)cc1OC	36382427	HZLOFTNUJWPYAH-BTRAQTFYSA-N	460.596	3.269	0	3	JGAF	
Cc1c(CNC(=O)C2=C(Cl)C3=N[C@@H](c4ccccc4)C[C@@H](C(F)(F)F)N3N2)cnn1C	104009792	DBQGCNQXDAALSM-CABCVRRESA-N	452.868	3.090	0	3	JGAF	
O=C(C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1)N1CCN(C(=O)[C@H]2CCCO2)CC1	201469893	ZLESSJJKWSIKIY-GOSISDBHSA-N	497.596	3.050	0	3	JGAF	
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C(O)(c1ccccc1)c1ccccc1	13641415	OMOISEIVOKVZLB-DEOSSOPVSA-N	477.992	3.342	0	1	JGAF	
COc1ccc2c(c1)c(CCNS(=O)(=O)CCCO)c(C)n2C(=O)c1ccc(Cl)cc1	28862797	DQSBFGDMPUUXNH-UHFFFAOYSA-N	464.971	3.145	0	1	JGAF	
CC(C)c1c(-c2nnc(NCCO)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12	29128129	FXFJPJRHXSPGDP-UHFFFAOYSA-N	498.494	3.221	0	1	JGAF	
CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1	32138428	ZRQUDSBJTGSMDK-LHOGZMIVSA-N	486.469	3.271	0	1	JGAF	
Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@H]3CCOC3)c2)n1	34778298	OWYQJIVXRJTZNY-FQEVSTJZSA-N	462.506	3.478	0	1	JGAF	
CN1C[C@@](C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3ccccc3)C(=O)C(=O)O)cc21	40393492	DHHXMGSLWWCWPF-MHZLTWQESA-N	488.544	3.255	0	1	JGAF	
CCN(CC)C(=O)CN(c1cc(Cl)ccc1N(C)C)S(=O)(=O)c1ccc(OC)c(OC)c1	40953694	IWOWCZWQGVGGSK-UHFFFAOYSA-N	484.018	3.487	0	1	JGAF	
CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)CN(Cc3cccc(Cl)c3)C(=O)C(C)(C)C)cc1C2	45259984	IBIHYZWSUPCASV-AREMUKBSSA-N	496.995	3.372	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CCN(C(=O)c2ccncc2)CC1	95662956	PELMTFNPXUUJCT-QFIPXVFZSA-N	491.592	3.213	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc2OC[C@@H](C)NC[C@H]1C	95687378	CMLLQIMEAREFIZ-MCFFVMPBSA-N	496.029	3.234	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C	95688003	HZGBNQRQMCBZFL-SIFCLUCFSA-N	459.509	3.403	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)Cc1cncnc1	95700921	NMRVLNAEBWXLOZ-FHAGJXEFSA-N	496.633	3.044	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@H]1CN(C)C	95849891	RKKXJKOURJKNHL-DMPWYTOCSA-N	458.534	3.251	0	1	JGAF	
CC(C)n1nc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C[C@@H](O)CN2CCCCC2)c2ccccc21	101514841	XPOXTLGZPYLDFV-LRSLUSHPSA-N	453.631	3.189	0	1	JGAF	
Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNCCS(N)(=O)=O)s2)c1	141736200	JFJMZLLVAFCURZ-UHFFFAOYSA-N	472.518	3.049	0	1	JGAF	
CC(=O)c1cn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccncc12	148259004	FMKGOCAFOVIZQE-LNPFQXMTSA-N	468.916	3.195	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C=C[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1	169358903	BAGRNOLJNGNKJI-NLCRGRMESA-N	451.998	3.461	0	1	JGAF	
COC(=O)C(C)(C)Cn1c(=O)nc(Nc2ccc3nc(C)oc3c2)n(Cc2ccc(Cl)cc2)c1=O	200526135	DERUTLWVSXYUBL-UHFFFAOYSA-N	497.939	3.499	0	1	JGAF	
C[C@H](O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255236287	MQSVACYEBUOKAY-OBWDYCDGSA-N	464.643	3.303	0	1	JGAF	
COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)NCCCCO)cc1Cl	299841433	ZUXFYABREIFVMB-UHFFFAOYSA-N	471.945	3.227	0	1	JGAF	
OCCCCCCCCCCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O1	299869719	VGMIDHGCFLZJGW-CTWRKMMKSA-N	461.665	3.367	0	1	JGAF	
CC(C)(C)c1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2n1	586962810	ZPYPZPASBKFMNX-UHFFFAOYSA-N	467.551	3.197	0	1	JGAF	
Cc1c(Br)cnc2[nH]c(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)nc12	587121061	QAWPFZIIOUAPIQ-UHFFFAOYSA-N	455.238	3.453	0	1	JGAF	
COc1cc2c3c(c1)O[C@@]1(C(=O)c4c(O)cc(O)cc4O[C@@H]1c1ccc(O)cc1O)[C@@H](C2)C3=O	587455292	LTEXTLQLGAOSHK-WOMWNREXSA-N	462.410	3.020	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)NCCCC(=O)O)cc1)CC2=O	587487366	NRFSXHGFQASBKJ-QHCPKHFHSA-N	461.536	3.368	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CN2C(=O)c3ccccc3S2(=O)=O)N1	587847435	XWAFFWFFVZFSSK-JEOXALJRSA-N	453.333	3.182	0	1	JGAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	587872442	MSGHVEWPVRFMJD-UHFFFAOYSA-N	486.569	3.043	0	1	JGAF	
Cc1ccc(C)c([C@]2(c3ccc(Cl)nc3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c1	963204589	MGKZGWULLQJYJC-ZYLNGJIFSA-N	461.953	3.125	0	1	JGAF	
C[C@H](CCCCC(=O)O)[C@]1(C)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963689175	ZUQNBMQZUFVODX-FZKJKZQRSA-N	482.577	3.296	0	1	JGAF	
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NCCN3CCOCC3)C[C@@H](c3ccccc3)N12	2356298313	QJPNQPNLLUGKGU-FBZFJNBBSA-N	488.632	3.434	0	1	JGAF	
C[C@H](C(=O)NCc1ccccc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@H](C)[C@@H]2[C@H]1O	2356309225	NLOZPNUTMXGEQO-GGTAHPEESA-N	464.610	3.351	0	1	JGAF	
C[C@H](C(=O)NCc1ccccc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@H](C)[C@H]2[C@@H]1O	2356309226	NLOZPNUTMXGEQO-KCOUWSJPSA-N	464.610	3.351	0	1	JGAF	
C[C@@H](CCCOS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O	2356533664	OAKDBNNISQJEJA-SQLNUHNISA-N	472.644	3.392	0	1	JGAF	
Cc1ccc(N(CC(=O)N2CCN(C3CCCCC3)CC2)S(=O)(=O)c2cccnc2)cc1	20323213	DZGOQWQTHHWXQW-UHFFFAOYSA-N	456.612	3.062	0	3	JGAF	
CCc1ccc([C@H]2[C@@H]3C(=O)C[C@@H]4C(=O)N(CC)C(=O)[C@@H]4[C@@H]3CN2S(=O)(=O)c2ccc(C)cc2)cc1	95599891	UIEIUBODDOLMKE-OWUXGNKUSA-N	494.613	3.129	0	3	JGAF	
C[C@H](CCc1ccccc1)NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12	2464853	VJEVJUMIFPYNSL-QGZVFWFLSA-N	453.564	3.064	0	1	JGAF	
CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	4050843	CUHALVCYCFGNCX-OPMXSGTGSA-N	456.539	3.327	0	1	JGAF	
N=C(N)c1ccc2nc(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4ccccc4N)c3O)[nH]c2c1	6061812	KLIWSPNZLMZLEF-CQSZACIVSA-N	459.462	3.112	0	1	JGAF	in-vitro
CN1CCN(c2nc(NCCCc3ccccc3)nc(N[C@H]3CCc4ccc(O)cc4C3)n2)CC1	13492556	HZAGOCHLMUSDKE-QHCPKHFHSA-N	473.625	3.343	0	1	JGAF	
Cc1cnc(NCC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1	13818846	QJYIRRVETCOVBR-UHFFFAOYSA-N	472.549	3.125	0	1	JGAF	
O=S(=O)(Nc1cccc(C(F)(F)F)c1)NS(=O)(=O)Nc1cccc(C(F)(F)F)c1	28017427	DSMKLQAUOHNOBX-UHFFFAOYSA-N	463.381	3.327	0	1	JGAF	
Cn1nc2cccc(S(=O)(=O)Nc3cc(Br)ccc3C(=O)N3CCCCC3)c2n1	29063715	RVOUYSFWHUZJPI-UHFFFAOYSA-N	478.372	3.158	0	1	JGAF	
COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc(OC)c1OC	29345386	NHMDYSNODAOIBK-YDHSSHFGSA-N	461.518	3.041	0	1	JGAF	
CN(C[C@H]1CC(Br)=NO1)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1	32303456	FRFFWAWJBBXDFY-MOPGFXCFSA-N	474.355	3.480	0	1	JGAF	
Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCC[C@]3(F)C(=O)NO)cc2)c2ccccc2n1	36487741	RWCDLIMVIHXPPI-FYYLOGMGSA-N	473.526	3.167	0	1	JGAF	
CCCCn1c(=O)c2c(nc3n(CCc4ccccc4)c(O)c(CCC)c(=O)n23)n(CCCC)c1=O	40632449	QTCCQPPJHLIGGR-UHFFFAOYSA-N	493.608	3.474	0	1	JGAF	
C/C=C(\C)C(=O)O[C@H]1C[C@H](C)[C@](C)([C@@H](O)CC2=CC(=O)OC2)[C@H]2CCC[C@]3(CO3)[C@]12COC(C)=O	40845588	CZWKDZJKHHPTTA-HZIUBCMGSA-N	490.593	3.263	0	1	JGAF	
Cn1nc(C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)c2c1CCN(C(=O)c1ccccc1F)C2	64565732	BKXVFUAAFAAZTN-GOSISDBHSA-N	489.551	3.249	0	1	JGAF	
O=C(NCCCC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)O)OCc1ccccc1	82085013	DCMTYEXHLGMEEO-GOSISDBHSA-N	495.488	3.350	0	1	JGAF	
CN1CCC2(CC1)C(=O)Nc1ccc(-c3cnc4nnn(Cc5ccc6ncccc6c5)c4n3)cc12	82153355	AWRXYFXRLWUVLZ-UHFFFAOYSA-N	476.544	3.400	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)c2ccccn2)C[C@@H]1C	95686793	LNJYZEGHPUAFBW-XFAGBWLFSA-N	494.592	3.077	0	1	JGAF	
CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H]1C	95686897	AYLDANDZXGWMOU-YZZKKUAISA-N	488.629	3.351	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@H]1CN(C)C(=O)c1ccccc1F	95700030	LHLJVCCDNSVZMD-XFAGBWLFSA-N	492.551	3.275	0	1	JGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)O3)cc1	95700624	WGSGXVSODFBLEX-FHAGJXEFSA-N	488.588	3.444	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95703444	CZTPXHMWXQRNRF-JYEANFQOSA-N	451.567	3.341	0	1	JGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CCOCC1)O2	95735417	BVGZNQUUZDWJPB-UNVFRBQDSA-N	497.636	3.336	0	1	JGAF	
CCC(=O)N1CC2(CN(C(=O)Nc3ccc(F)cc3)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO	95868619	SHVQBGOPAKHGTM-FQEVSTJZSA-N	466.513	3.387	0	1	JGAF	
CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(F)cc1	95898902	HABLAPXLJDLSLY-SAHWJRBASA-N	488.572	3.259	0	1	JGAF	
Cc1nc(N)cc(Cl)c1CNC(=O)c1cnn(Cc2ccc(Cn3ccccc3=O)cc2)c1	114078252	VAWBDPGLZYEYPL-UHFFFAOYSA-N	462.941	3.010	0	1	JGAF	
O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(F)c(Cl)c1	114601209	WPDFUYMLDBHNAG-UHFFFAOYSA-N	452.939	3.111	0	1	JGAF	
OCCN1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1	117687052	OXTMSCZUAJMZIC-UHFFFAOYSA-N	458.570	3.348	0	1	JGAF	
O=C(O)Cc1csc(NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cccc(Cl)c2)CC3)n1	148229090	XBKDCGLGPRDEBK-UHFFFAOYSA-N	477.951	3.427	0	1	JGAF	
CCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](OC)[C@H](N)CC1	169699441	NQHWHFYLQUZHKW-ZBFHGGJFSA-N	491.568	3.082	0	1	JGAF	
COc1ccc(-c2oc3c(OC)c(OC[C@H](O)C(C)(C)O)cc(OC)c3c(=O)c2OC)cc1OC	205970157	ACRVFLSUKYTBAC-SFHVURJKSA-N	490.505	3.014	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)cc1	299874631	BRGGMZKQGQFAKM-TUNNFDKTSA-N	472.948	3.422	0	1	JGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2	299877930	ICOSLTUTVTYBHC-SXWKCWPCSA-N	486.657	3.057	0	1	JGAF	
C[C@H]1C[C@@]2(CC[C@@H]1O)Cc1ccc(-c3cccnc3)cc1[C@@]21NC(=N)N(Cc2ncccn2)C1=O	473198994	WFLMKRDUHUVWHW-DXHCEVIOSA-N	468.561	3.024	0	1	JGAF	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3cccc(OC(F)(F)F)c3[nH]2)c1	587232574	ZSKQBCJBKGYPIQ-UHFFFAOYSA-N	450.417	3.409	0	1	JGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5cncc(N)c5)[nH]c4c3)cc2)CC1	587254060	KPALLZHRSKPOJY-UHFFFAOYSA-N	455.566	3.249	0	1	JGAF	
CCCNc1cc(OCC)c(Br)cc1-n1c(O)ccc1OCC[C@H](N)C(=O)O	587937500	SDVSSDANISTXGZ-ZDUSSCGKSA-N	456.337	3.347	0	1	JGAF	
COc1cc(Cl)ccc1OCCN[C@H](C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1	653833251	RBCJURPZFKORMG-MRXNPFEDSA-N	459.974	3.384	0	1	JGAF	
CC(=O)Oc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1	653852919	MDGXORCOVUOYBS-UHFFFAOYSA-N	476.581	3.301	0	1	JGAF	
CCOC(=O)[C@@]1(c2ccccn2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	962622167	AHNDPPTVNDGKLD-DFBJGRDBSA-N	468.506	3.337	0	1	JGAF	
CC(C)C[C@]1(c2c[nH]c(C(=O)NCc3cccnc3)c2)NCCc2ccc(C(=O)N(C)C)cc21	962930816	ZEWPVYYTKVWVOM-HHHXNRCGSA-N	459.594	3.477	0	1	JGAF	
C[C@]1(c2cccc3[nH]ccc23)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963706189	VJBGFECRMZEZCZ-VBOOUTDYSA-N	469.541	3.463	0	1	JGAF	
Cc1nn(C)cc1[C@](C)(CO)NC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cccn12	1772630955	SRMHFIBYTNQDMC-DEOSSOPVSA-N	469.492	3.179	0	1	JGAF	
O=C(NCc1cccc(Cl)c1)c1nn(CCO)c2c1CN(Cc1c[nH]c3ccccc13)CC2	1857581361	RBSQTUVSQAHMBH-UHFFFAOYSA-N	463.969	3.498	0	1	JGAF	
CCC(CC)CN=c1c(C(N)=O)c[nH]c2cc(F)c(-c3cnc(=NCCN4CCCC4)[nH]c3)cc12	1857633167	YZMHRXIVRHGKIZ-UHFFFAOYSA-N	479.604	3.129	0	1	JGAF	
O=C(N[C@H]1CCCC[C@@H]1O)[C@@H]1CN(Cc2ccc(-n3cccn3)cc2)c2cccc(F)c2O1	1857637120	NOABPQVUXAKQPZ-PMVMPFDFSA-N	450.514	3.199	0	1	JGAF	
COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@@]34O[C@@](OC)(CC[C@]3(C)[C@@H]1C2)OC4(C)C	13374456	ZVFMDVFPBVFGPG-BUWYBUIPSA-N	474.550	3.413	0	1	JGAF	endogenous,in-man
COc1cc([C@H]2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3O[C@@H]2CO)cc(OC)c1O	14442041	LWFJEGQUKUEIRY-ZEQKJWHPSA-N	494.452	3.467	0	1	JGAF	biogenic
COC[C@@H]1CCCN1Cc1ccc(C(=O)N(CCc2ccccc2OC)[C@H]2CCNC2)cc1	28823670	NOQHHDCNSWECFD-DQEYMECFSA-N	451.611	3.353	0	1	JGAF	
CCOC(=O)[C@@H]1CS[C@@H](c2ccccc2)N1C(=O)c1cn(CCc2ccc(F)cc2)nn1	29044534	DOCSJDBYXHTTJF-UNMCSNQZSA-N	454.527	3.479	0	1	JGAF	
COc1cc(Nc2nc(NCc3nc4ccccc4[nH]3)n3ccnc3c2C(N)=O)cc(OC)c1	40395275	YAHDMQIBYYGVOS-UHFFFAOYSA-N	458.482	3.077	0	1	JGAF	
C[C@H]1[C@@H](N(C)C(=O)N(C)c2ccc(I)cc2)C(=O)N(c2ccccc2)N1C	40565631	FDOSFXRABIYUOG-KBXCAEBGSA-N	478.334	3.430	0	1	JGAF	
COc1ccc(-c2ccc3nc(NCCN4CCOCC4)c(=O)n(CC4CCCCC4)c3n2)cn1	43076605	HOMJGWXHCJJBEQ-UHFFFAOYSA-N	478.597	3.187	0	1	JGAF	
CC1=C(C)[C@@H](O)O[C@@H]([C@](C)(O)[C@@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	44086427	SXRVZKCSEISBAO-MZUAXXACSA-N	472.622	3.287	0	1	JGAF	
CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc(N2CCNCC2)cc1	73224574	FJSRCZVWKFIJME-UHFFFAOYSA-N	493.564	3.288	0	1	JGAF	
COc1cc2nc(N(C)CCN(C)C(=O)CCc3ccc(F)cc3)nc(NC[C@@H](C)O)c2cc1OC	82118239	VYSPUZYMAINXTC-QGZVFWFLSA-N	499.587	3.106	0	1	JGAF	
COCCNC(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1cc(OC)c(OC)c(OC)c1	82144799	GOCCFAJGUQMXSU-UHFFFAOYSA-N	484.528	3.339	0	1	JGAF	
COc1ccc(CNC(=O)Nc2nc(C(C)(C)NC(=O)OCc3ccccc3)nc(O)c2O)cc1	95562215	YOHKPXJQIZDRBF-UHFFFAOYSA-N	481.509	3.380	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95687043	WJUYSWWAMIQYKA-OJLQRUNKSA-N	485.556	3.431	0	1	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cc(F)ccc2F)O1)N1CCc2ccccc2C1	95887050	OFDCMTXAJHTHOC-VHCQPULKSA-N	486.559	3.049	0	1	JGAF	
COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1	95892091	RMESZKBIPOITKH-LMNJBCLMSA-N	471.485	3.413	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N3CCCCC3)O[C@H]1CO2	95892638	YTFXFDJNYFPGTN-DWLFOUALSA-N	457.571	3.208	0	1	JGAF	
CO[C@H]1[C@@H]([C@@H]2CC(=O)N(c3cccc(C(C)=O)c3)C(=O)N2c2ccco2)O[C@@H]2OC(C)(C)O[C@H]12	103292175	UUQHOMGBELVUMO-GVJIXFOXSA-N	470.478	3.106	0	1	JGAF	
COc1cc2nc(N3CCN(C)CC3)nc(N[C@@H]3CCN(Cc4ccccc4)C3)c2cc1OC	149486057	IPINBQQYPMNIBM-HXUWFJFHSA-N	462.598	3.085	0	1	JGAF	
CO[C@H]1/C=C\CC/C=C/C(=O)O[C@@H](/C(C)=C/[C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O	169356828	TYTDEHCAAKKYOG-VCYVMAKUSA-N	489.609	3.191	0	1	JGAF	
C[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1cc(Cl)ccc1Cl	205047557	DUHUOMJKFJGWKG-JEHWNMSRSA-N	473.324	3.359	0	1	JGAF	
NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(C(N)=O)cc3)c(F)[nH]2)CC1	299824862	DWMRZXZBTGUNST-YYWHXJBOSA-N	463.557	3.480	0	1	JGAF	
Cc1ccc2c(c1)C(=O)C(=O)N2C[C@@H](CO)NCCCNc1ccnc2cc(Cl)ccc12	299825182	DCZKQUJUBWSMIN-KRWDZBQOSA-N	452.942	3.179	0	1	JGAF	
COc1ccc(-c2nc3cnnc(O)c3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1	586949009	XCMOSWCUMZSQSJ-UHFFFAOYSA-N	476.312	3.297	0	1	JGAF	
COc1cc(OC)c2c(c1)C(=O)N(C)C(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587345530	ZXBIDCVOCLCOIE-RLWLMLJZSA-N	477.444	3.415	0	1	JGAF	
COC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587588706	RNUINZSOMGTODJ-LVXARBLLSA-N	472.453	3.367	0	1	JGAF	
COC(=O)c1ccc2c(c1)NC(=O)[C@@]21c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	962623378	KVDLANLAZVMSPP-FNZWTVRRSA-N	494.500	3.118	0	1	JGAF	
O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(N1)c1cccn1C[C@@H]2[C@@H](O)c1ccncc1	962721716	WEQHQVZAXFWNCS-YSNWRPKNSA-N	461.415	3.247	0	1	JGAF	
CN(C)C(=O)c1ccc2c(c1)[C@@](C[C@H](NC1CC1)C(=O)O)(c1ccc(Br)cc1)NCC2	962927031	DDCHMWZETOTVPO-XUZZJYLKSA-N	486.410	3.136	0	1	JGAF	
CCOC(=O)CN1C=C(C(=O)OCC)[C@]2(NCCc3cc4cccc(OC)c4nc32)c2ccccc21	963049979	XLZHPHGJTJUEER-MUUNZHRXSA-N	487.556	3.463	0	1	JGAF	
CCOC(=O)C(=O)C[C@@]1(CC)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1	963411623	CLBPAQUYZMCWCV-FNZWTVRRSA-N	462.502	3.447	0	1	JGAF	
O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)Oc1ccccc1)C2	1857549987	KEFYFBOWXFECTP-JOCHJYFZSA-N	491.613	3.454	0	1	JGAF	
COCCOc1cc(-n2c(=O)nc(O)n(-c3cccc(C)c3)c2=O)ccc1Oc1ccccc1	1857561957	LOZIUHXFXSUJNZ-UHFFFAOYSA-N	461.474	3.215	0	1	JGAF	
CCOc1cccc(N=c2[nH]n(C)c3c2Cc2cc(OCC)c(OCC(=O)NCCN(C)C)cc2-3)c1	1857594730	VFKCYFQMZXNZRQ-UHFFFAOYSA-N	493.608	3.011	0	1	JGAF	
Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(C(=O)Nc5ccccc5N)ccc34)n2)cn1	1857758615	SWBSCQKYSQIXSV-UHFFFAOYSA-N	481.516	3.106	0	1	JGAF	
Cn1cc(C(=O)N2CC3(C2)CN(c2cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c2)C3)cn1	1911579400	XPPRAIYPPOVBQQ-UHFFFAOYSA-N	476.968	3.326	0	1	JGAF	
CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3NS(=O)(=O)c2cccc3cccnc23)cc1	2356858745	TWEYIEVGYXOLFF-FAYOUJPWSA-N	497.573	3.420	0	1	JGAF	
CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O	36386525	YCEWDHOXHKGYTD-TZKYFUQOSA-N	478.545	3.054	0	3	JGAF	
COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)Cc1ccc(C(C)(C)C)cc1	61895925	NBWRHVCLWUGQQE-RUZDIDTESA-N	472.607	3.340	0	3	JGAF	
CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCOCC1)CCCC3)C(=O)N2	13588486	RWXQSRKHDVYJAO-XLNRJJMWSA-N	483.634	3.445	0	1	JGAF	
C[C@@](O)(C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1Cl)C(F)(F)F	13808706	NAYKFOMEZLGWOU-OXJNMPFZSA-N	472.847	3.408	0	1	JGAF	
C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]6CC[C@]5(OC6)[C@@H]4CC[C@@H]3C2)[C@H](O)[C@H](O)[C@H]1O	49793609	SMJSWMXEZJOEFB-IXBOSMKSSA-N	450.616	3.011	0	1	JGAF	
Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCC[C@H]4CO)cc3)nn3cccc23)n[nH]1	72180019	HOCURELMRBRHRJ-KRWDZBQOSA-N	478.582	3.051	0	1	JGAF	
COc1cc2nc(N3CCC(N4CCCCC4)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	82130262	QFXXEDZJBYLJBC-HXUWFJFHSA-N	482.629	3.182	0	1	JGAF	
O=c1c(NCc2ccc(O)cc2)c2n(c(=O)n1Cc1ccsc1)C[C@H](Cc1ccccc1)N2	82204952	XEIGRCOWGLYROB-FQEVSTJZSA-N	460.559	3.474	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CC1CC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95688821	VIFILZSBWJHORO-YVHKJVDXSA-N	459.587	3.168	0	1	JGAF	
O=S(=O)(c1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccc2c(c1)OCO2	95894061	RPVZUWGFGIQYEF-CZSZKKDXSA-N	482.533	3.092	0	1	JGAF	
COc1ccc(CNC(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)C5CCC5)ccc4O[C@H]3[C@H](CO)O2)cc1	95903113	QQFSWHWRRZLIPD-IFPZXYOKSA-N	480.561	3.135	0	1	JGAF	
O=C(NC1CCN(Cc2ccccc2)CC1)c1c(O)c2cccnc2n(-c2ccccc2)c1=O	100761205	ZTKXXUUSKVXJQC-UHFFFAOYSA-N	454.530	3.486	0	1	JGAF	
OCCn1cc(-c2cc(-c3cnn(CCO)c3)c3c(c2)[C@](O)(C(F)(F)F)c2ccccc2-3)cn1	144898582	ZAZNGCHEXZTQOZ-QHCPKHFHSA-N	470.451	3.177	0	1	JGAF	
CC1(C)C[C@@H](C2CCN(C(=O)c3ccc(N4CC(F)(F)C4)c(OCC4CC4)n3)CC2)C(=O)N1	146553146	IJYVQLCWSTUZBK-KRWDZBQOSA-N	462.541	3.093	0	1	JGAF	
CC(C)(CNC(=O)c1nc(C#N)c2cc(NC(=O)c3ccc(F)cc3)ccc2c1O)C(=O)O	146662317	ZHRLUKZSPXHMRV-UHFFFAOYSA-N	450.426	3.044	0	1	JGAF	
Cc1nn(-c2nc(Nc3ccc4c(c3)c(Cl)c(C)n4C)ncc2F)cc1CN1CC(O)C1	169709017	SJOQLVNIVBIOCX-UHFFFAOYSA-N	455.925	3.483	0	1	JGAF	
CN(C)C[C@H]1CCn2cc(c3ccccc32)[C@@H]2C(=O)NC(=O)[C@H]2c2cn(c3ccccc23)CCO1	195440767	DRIXYLZMWNQAEJ-LROUJFHJSA-N	470.573	3.470	0	1	JGAF	
Cn1cc2cc(-c3n[nH]c4ccc(C(=O)N[C@@H]5CCC[C@@](O)(Cn6cccn6)C5)cc34)ccc2n1	200814675	VNFMUWYMXQCBKT-IBVKSMDESA-N	469.549	3.417	0	1	JGAF	
Cc1ccc(-n2nc(C3CCN([C@@H]4CCCOC4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1	204756075	CYLLNXOBLUMZPS-HXUWFJFHSA-N	486.580	3.229	0	1	JGAF	
CN1C(N)=N[C@](C)(c2sc(-c3cc(F)cc(-c4nnco4)c3)cc2Cl)CS1(=O)=O	219680603	VPGJWPAEKCQKMY-KRWDZBQOSA-N	455.924	3.063	0	1	JGAF	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1	474608405	LIFGCPLLTRFUKR-QFIPXVFZSA-N	471.579	3.404	0	1	JGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2c1	587128189	IETVVPYECVIJRX-UHFFFAOYSA-N	471.449	3.415	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)CNC(=O)c3cccnc3)c(=O)c3ccccc23)c(O)c1	587667436	NXLJYOPGQGCJAY-UHFFFAOYSA-N	471.517	3.081	0	1	JGAF	
COC(=O)[C@@]1(CC(=O)c2c(C)nn(C)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587753149	ABNYSXPLBJBESL-FVINQWEUSA-N	452.324	3.114	0	1	JGAF	
CCOC(=O)C[C@]1(c2n[nH]c3ccccc23)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21	962659250	DYEURTCYYSZLHY-IZZNHLLZSA-N	458.518	3.407	0	1	JGAF	
COc1cc2c(cc1OC)[C@@]1(C=CN(C)C=C1C(N)=O)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2	962669292	CWPBQWZPDJYLTE-XMMPIXPASA-N	487.478	3.445	0	1	JGAF	
C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3cn(C)nc3C(F)(F)F)cs2)CO1	1772613800	WSIXANPYMOOJSE-BEPCFFQHSA-N	460.507	3.039	0	1	JGAF	
COc1cc(/C=C/c2nc3ccccc3c(=NCCCN3CCOCC3)[nH]2)cc(OC)c1OC	1857594622	BCGRNDJQAMIZTJ-MDZDMXLPSA-N	464.566	3.382	0	1	JGAF	
Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C[C@@H]5CCO5)CC4)cc3)sc2n1	1857596275	GZSYUPHSUUBSMQ-FQEVSTJZSA-N	465.623	3.070	0	1	JGAF	
COC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CC4CCCC4)CCC[C@@H]3[C@@H]2[C@@H]1C	2356463655	IAGPHBPJFSQKLZ-SYWSCZAWSA-N	459.583	3.382	0	1	JGAF	
CN(C)c1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@@H]32)cc1	2356830324	JGSUWRYWYDSQAD-UAFMIMERSA-N	479.455	3.285	0	1	JGAF	
CN(C)c1ccc(C(=O)N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3OC(=O)Nc2cccc(C(F)(F)F)c2)cc1	2356830325	JGSUWRYWYDSQAD-YSTOQKLRSA-N	479.455	3.285	0	1	JGAF	
CCN(CC)C(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)[C@@H](CC(=O)NCCCN(C)C)C1	61923429	OOHSQYPSGZWIPW-JOCHJYFZSA-N	460.663	3.326	0	3	JGAF	
CC1(C)C(=O)[C@@H]2C[C@@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@](C)(C2=O)[C@H]1CC(=O)O	100067697	UKTUQKGXNWDYAI-KCUACWMDSA-N	470.518	3.246	0	3	JGAF	in-vitro
CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	4054635	RRVWREPFSRLKMH-ZTNFWEORSA-N	462.930	3.345	0	1	JGAF	
CC[C@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@H]1CC(=O)N(CC)C(=O)NCCCN(C)C	8299890	WNKSZBKXHLXKLM-ROUUACIJSA-N	466.026	3.123	0	1	JGAF	biogenic
CC(=O)Oc1cc2c(cc1OC(C)=O)[C@@H]1Cc3cc(OC(C)=O)c(OC(C)=O)cc3[C@H](C2)N1C(C)=O	27851647	DUAYIFPRVXKZCJ-VXKWHMMOSA-N	495.484	3.131	0	1	JGAF	
Nc1ncnc2c1ncn2[C@@H]1CCC[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@@H]1O	28238736	CBGJUWODFHKZHS-ZEVJAHDQSA-N	483.620	3.270	0	1	JGAF	
C[C@@H](CC(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1	29130083	UQBFRDAXMOLPES-HKUYNNGSSA-N	479.560	3.398	0	1	JGAF	
COc1ccc(OC)c(C(=O)CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1	36227708	LHOLFQCBTVOGFY-UHFFFAOYSA-N	473.378	3.200	0	1	JGAF	
CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2o1)C[C@@H](O)c1ccccn1	38461539	WWIRUPXBOJTXFO-JOCHJYFZSA-N	480.952	3.275	0	1	JGAF	
CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5c[nH]c(=O)[nH]c5=O)CC4)cccc3[nH]2)cc1	40865963	GCTTXJNUVGNBBQ-UHFFFAOYSA-N	458.566	3.226	0	1	JGAF	
O=C(O)C[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(F)cccc1F)C(=O)O	40892111	WEEHEEVZOFHCHH-KRWDZBQOSA-N	457.389	3.420	0	1	JGAF	
COc1cc(N[C@@H](C)CCCNC(=O)CN2C(=O)[C@H](C)NC23CCCCC3)c2ncccc2c1	45245179	IOUYUZCSYSJPSW-OALUTQOASA-N	467.614	3.421	0	1	JGAF	
CN(CCCC(=O)NC1COC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1	59048345	BNCFWLUICYMZFR-LJQANCHMSA-N	467.610	3.077	0	1	JGAF	
O[C@@](CN(Cc1cn(C2CCCCC2)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F	64403856	OFIDIDHUMSTGOI-QHCPKHFHSA-N	457.529	3.205	0	1	JGAF	
C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)NC(=O)c1cc2cc(F)ccc2[nH]1	72142669	HWHBSTPKWDIKIG-HNNXBMFYSA-N	485.510	3.132	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccccc2F)N(C(=O)CNC(=O)OCc2ccccc2)C1	82200288	GXGDTAWEDLSRCK-ISKFKSNPSA-N	499.583	3.197	0	1	JGAF	
O=C(NCCNC[C@H](O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccccc1F	95603536	NLOHRBWDBFFIBY-IBGZPJMESA-N	475.561	3.315	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(CC2CCCCC2)C[C@@H]1C	95687779	CLIUBKROLHTDHO-AXHZCLLHSA-N	495.686	3.444	0	1	JGAF	
CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H]1C	95692772	JIFPRSYXXRNMQX-YZZKKUAISA-N	488.629	3.351	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc1ccccc1)O2	95715798	XOQAGRGUPRAFCB-QLTIVBBBSA-N	451.567	3.036	0	1	JGAF	
O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]2N1CC1CC1)N1CCCCC1	95879876	ZFNYPSXXROCDTB-IHRNGGHSSA-N	473.617	3.405	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccc(F)c1	95901695	OPNBGVGHIKRRPP-YALMDMJRSA-N	468.525	3.265	0	1	JGAF	
CCOC(=O)c1ccc2c3ccn(CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)c(O)c-3nc2c1	100729488	RFTRDVLCLUWLRH-QGZVFWFLSA-N	465.428	3.296	0	1	JGAF	
O=C(O)C(=O)CC(=O)c1cccc(C(c2cccc(C(=O)CC(=O)C(=O)O)c2)c2ccccc2F)c1	142740255	VZHREBLPHWOUAT-UHFFFAOYSA-N	490.439	3.459	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](N2C[C@H]4C[C@H]4C2)CC3)c1	144664278	XYIKZWZXWMRAEI-ALNDXVPUSA-N	476.646	3.491	0	1	JGAF	
COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2nc3ccccc3s2)cc(OC)c1O	299865018	SLEGJVYHHNPJHZ-QGZVFWFLSA-N	456.549	3.451	0	1	JGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@H](C)CC	299883610	RQBQFZZDHQNQMG-CKUXNOBLSA-N	486.657	3.120	0	1	JGAF	
C[C@@]1(c2ccc(S(=O)(=O)CC(=O)O)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587571119	ZGGYDWBNCRXUFD-REWPJTCUSA-N	472.446	3.267	0	1	JGAF	
CCOC(=O)[C@@H]1CC(=O)[C@H](C(=O)C2CC2)[C@@]2(C1)N[C@@H](C)Cc1cc(Br)c(F)cc12	587792345	BRFIRQCCNROAGS-FVVQTTDJSA-N	466.347	3.455	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1	587839056	GDDFJTPLVQDRJU-RBZFPXEDSA-N	469.376	3.233	0	1	JGAF	
CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@H](c1cnc(OC)nc1OC)N2C(=O)OC(C)(C)C	962705003	IRMOZQFGJIQNAU-MHECFPHRSA-N	473.501	3.374	0	1	JGAF	
COc1cccc2c1N(C)C=C(C(=O)O)[C@]21c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963135760	FYGZXFXMUVAQFK-CMJOXMDJSA-N	487.534	3.060	0	1	JGAF	
Cc1onc(-c2ccc(Cl)cc2)c1[C@@]1(C)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963224017	RACBJHRBPUFYCC-QQMNAOGKSA-N	451.914	3.048	0	1	JGAF	
O=Cc1ccc(/C=C2\CCn3c2nc2cc(NCCCN4CCOCC4)c(F)cc2c3=O)cc1	1772576659	LQRCEQHBJSNATF-XSFVSMFZSA-N	462.525	3.427	0	1	JGAF	
CN(c1ccc(C(=O)N[C@@H](CO)c2ccccc2Cl)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1	1772621878	CQVBBKXOSVSDTP-UTKZUKDTSA-N	491.983	3.185	0	1	JGAF	
C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(-c4cccnc4)nc3[C@H](C)[C@H]2[C@@H]1O	2356319351	APPNGUVXFIFWBD-FDUBRUMGSA-N	498.693	3.343	0	1	JGAF	
COC(=O)[C@H](O)[C@@H]1C(C)(C)[C@H](O)[C@H]2C[C@@H]3[C@@H]4CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@@]1(C)C2=O	2356669492	FCPCHIJLKNEVQH-NQAHVIHCSA-N	488.577	3.062	0	1	JGAF	
Cn1cc(C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)c2c3ccccc3n(C)c2c1=O	58019292	MYKDUMZYXWDHOO-UHFFFAOYSA-N	477.996	3.236	0	3	JGAF	
COC(=O)c1cccc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)c1	3833792	CMQOCVCCCMZPAD-UHFFFAOYSA-N	456.502	3.396	0	1	JGAF	
O=C(O)C[C@H](NC(=O)[C@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2ccccc2)c1	13803210	URUQCDJWYNLAGR-DHLKQENFSA-N	492.620	3.399	0	1	JGAF	
O=C([C@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)C1)N1CCCCC1	33255597	QIZWSKZUKODYIM-FQEVSTJZSA-N	456.612	3.248	0	1	JGAF	
N[C@@H](CC(=O)N1CCN2C(=O)N(Cc3ccc(Cl)cc3)C[C@H]2C1)Cc1cc(F)c(F)cc1F	64437250	NXSRYSZDAOLHKX-QZTJIDSGSA-N	480.918	3.166	0	1	JGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N(C)CC(=O)N[C@H]3CCCCNC3=O)co2)cc1	82073698	ANVXHRAOYSKPSR-FQEVSTJZSA-N	470.570	3.158	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)Cc2ccccc2OC)C1	82199436	SLXYBCAGZUVYSZ-DNQXCXABSA-N	498.620	3.400	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)N(C(=O)c3cnccn3)C2)c1	82214461	VSVHRHCRAZAKJI-QQSORAOJSA-N	492.620	3.472	0	1	JGAF	
COc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN[C@@H](C)CO2	95690816	DUFFUDYVDPDMOF-QQMNAOGKSA-N	470.570	3.433	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@@H](C)N(C)C[C@@H]1C	95691397	TWDPSDBESUIWDD-ZSDSOXJFSA-N	473.574	3.371	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95733674	BEUJQTDXAJTLJD-QLTIVBBBSA-N	472.607	3.261	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)Nc3cccc(OC)c3)O[C@@H]1CO2	95891887	AXZNPEDMUPCRIF-KJXAQDMKSA-N	481.549	3.453	0	1	JGAF	
COc1cc(NC(=O)CSc2nc3nncc-3c(O)n2-c2ccccc2)cc(OC)c1OC	103055381	VRPACSRCXJHTCM-UHFFFAOYSA-N	467.507	3.229	0	1	JGAF	
Cc1ccc2oc(=O)c([C@@H](c3ccc(C(C)C)cc3)c3c(N)n(C)c(=O)n(C)c3=O)c(O)c2c1	103237786	ZIPUSWWQKKJCFZ-LJQANCHMSA-N	461.518	3.090	0	1	JGAF	
CCOC(=O)NS(=O)(=O)c1ccc(CN(CC)CC)cc1-c1ccc(Cn2cncn2)cc1	103244590	CIXITUJMVBMSRJ-UHFFFAOYSA-N	471.583	3.270	0	1	JGAF	
CCNC(=O)c1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1F	139598251	KRKMVZHZQBMDAR-IRXDYDNUSA-N	494.571	3.031	0	1	JGAF	
COc1cc(Nc2ccc(S(=O)(=O)NCCN3CCOCC3)c(C(F)(F)F)c2)cc(OC)c1	145280733	NVESOZDWNKDJQT-UHFFFAOYSA-N	489.516	3.077	0	1	JGAF	
CCOC(=O)CC1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149145821	LBINMVZYAKUQPX-UHFFFAOYSA-N	493.530	3.373	0	1	JGAF	
Cc1ccc([C@H]2c3sc(O)nc3S[C@H]3[C@@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N([C@@H](C)C(=O)O)C(=O)[C@@H]23)cc1	169302102	PNJWLTBJBFDYNO-QWFXYGJOSA-N	470.572	3.104	0	1	JGAF	
CC(=O)O[C@H]1C[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@@](C)(O)CC[C@H](OC(=O)c2ccccc2)[C@@]13C	238775397	IBWJCAFIVDQSSU-PAKKNJALSA-N	474.550	3.194	0	1	JGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c([C@H](O)c3cccc(O)c3)nc12	586893268	UZRBRJAGKCIONE-HXUWFJFHSA-N	482.479	3.322	0	1	JGAF	
COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3ccc(-n4cnnn4)cc3[nH]1)C(=O)OC2	586914730	AFKMOSWFPULROX-PQMHYQBVSA-N	460.494	3.353	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(Cl)c(Cl)nc3[nH]2)cc1	586940301	MLJGNFRDSDFFIZ-HNNXBMFYSA-N	468.366	3.215	0	1	JGAF	
Nc1cc2nc(-c3cc(I)ccc3I)[nH]c2cn1	587179370	VRPSOCPJHPWGEJ-UHFFFAOYSA-N	462.032	3.416	0	1	JGAF	
Cc1cccn2c(=O)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(N3CCN(C)CC3)nc12	587591438	VPEONQNGSBWZNT-BWKNWUBXSA-N	498.539	3.163	0	1	JGAF	
CCn1ncc([C@]2(CN3CCOCC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587767988	ZLDICVKCTPIXRG-QKKBWIMNSA-N	451.384	3.223	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@@H]([C@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12	587834796	SVZLDMUAEKJETO-MEXQELSNSA-N	472.351	3.346	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(S(=O)(=O)NCCC(=O)O)c2)N1	587840467	LJYNAYSPWORGLY-MPBGBICISA-N	485.375	3.139	0	1	JGAF	
CCOC(=O)c1cc(OCC)n(-c2nn(-c3ncccn3)cc2Br)c1OCC	587939136	IRCCXEASSGLWRQ-UHFFFAOYSA-N	450.293	3.190	0	1	JGAF	
Cn1c(SCCCN2C[C@H]3CCN(c4c(F)cc(F)cc4F)[C@H]3C2)nnc1-c1cnccn1	653740422	CLYNVSXWCAGMQB-KUHUBIRLSA-N	475.544	3.382	0	1	JGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@@](c3cccc(F)c3)(c3cncc4ccccc34)N2C(=O)[C@@H]2CCCN12	963215862	NMUOJNPTJZSKLD-VMODYCNZSA-N	467.504	3.147	0	1	JGAF	
Cc1c([C@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)ccnc1Cl	963668717	RHMDVDUSDGMCIR-FDFHNCONSA-N	465.937	3.165	0	1	JGAF	
COc1cc(N2CCOCC2)ccc1N=c1[nH]c(=Nc2ccccc2P(C)(C)=O)c2cc[nH]c2[nH]1	1857555884	MADATSXKDQVKSH-UHFFFAOYSA-N	492.520	3.382	0	1	JGAF	
O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(Cc1ccccc1)C2	1857557239	ARQXUJZVPOUYNC-XMMPIXPASA-N	461.631	3.455	0	1	JGAF	
COc1cc(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)COC4)cc2OC)cc(OC)c1	1857594541	JMAFUWRRHTVSNV-UHFFFAOYSA-N	475.505	3.070	0	1	JGAF	
CC/C(C)=C/C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)C=C[C@H](C)C2=O	1857743390	YMEAIOHYSIGDJY-NBQANWLSSA-N	464.599	3.468	0	1	JGAF	
FC1(F)CC[C@H](N=c2nc(-c3cccc(C(F)(F)F)n3)[nH]c(=N[C@H]3Cc4cccnc4C3)[nH]2)C1	1857764940	UUDARVDQIIXFAL-KBPBESRZSA-N	477.441	3.370	0	1	JGAF	
Cc1nc(-c2ccc(N(C)C)cc2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CCCC(=O)O)n1	2356831443	JOZOOGCQCXQFGD-KSEOMHKRSA-N	465.598	3.067	0	1	JGAF	
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3cccc(Cl)c3)c(OC)c1)N[C@@]2(C)C(=O)OC	36386443	RTEHXCFJDZFBDK-DBYOASNMSA-N	456.926	3.213	0	3	JGAF	
CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4cc(C(C)=O)cs4)cc3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O	102860759	IBBMLUKPRDKAEG-HULNYRCFSA-N	466.559	3.301	0	3	JGAF	
COc1ccccc1N1C(=O)[C@@H]2[C@@H](c3ccc(F)cc3)N[C@@](Cc3ccccc3)(C(=O)O)[C@@H]2C1=O	20138142	UJLNTOMQKVXDSD-OJXRJRMYSA-N	474.488	3.351	0	1	JGAF	
CC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCCc2cccc(Cl)c2)C1=O	28759449	DDWBINHWMZUEIR-AREMUKBSSA-N	488.975	3.345	0	1	JGAF	
CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(C)C)C[P@](=O)(O)Cc1ccccc1	28760547	OPNPQMRGHWYOAM-RBBKRZOGSA-N	460.511	3.298	0	1	JGAF	
NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccnc5)c4)c23)CC1	28903151	SRIYNYFAYVOGRJ-UHFFFAOYSA-N	453.554	3.189	0	1	JGAF	
C[C@H]1/C(=C/C(=O)OCCN(C)C)CC[C@H]2[C@H]1C(=O)C[C@H]1C(C)(C)[C@@H](OS(=O)(=O)O)CC[C@]21C	40430058	KBCJFOUKILFACB-IOJUAHGHSA-N	485.643	3.283	0	1	JGAF	
O=C(NCCc1cc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1	45389633	YYPITAAWUASTAE-UBFVSLLYSA-N	478.614	3.083	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccccc12)C1CCCCC1	64637547	BJBHOICZUPCOIQ-GKVQRAMASA-N	464.610	3.442	0	1	JGAF	
O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc2c(c1F)CCCNC2	66124280	AWLQHIYBIHOROI-KXKDPZRNSA-N	469.991	3.272	0	1	JGAF	
Cc1c2c(n3c1CCN(CCO)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O	72176526	KVCRXCKHFUBLBP-AEFFLSMTSA-N	466.626	3.327	0	1	JGAF	
COc1ccc(CCNc2nc(N[C@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)cc1	82130669	WNGWBXINUCCQJX-IBGZPJMESA-N	465.554	3.391	0	1	JGAF	
CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C	82166903	WVCWSNVLVQXAPH-OGCRQELKSA-N	484.641	3.203	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)NC[C@@H](C)[C@H](OC)CN(C)C3=O)c1	95687595	SWRDXXXACXRYEW-SAHWJRBASA-N	455.555	3.041	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C	95687999	HZGBNQRQMCBZFL-MDOVXXIYSA-N	459.509	3.403	0	1	JGAF	
COc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5cccnc5)cc4)[C@H]3C2)c1	95875481	ZNJPETLGTWUMNC-ZONZVBGPSA-N	493.629	3.371	0	1	JGAF	
CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)[C@H]1C(=O)N1CCC[C@H]1c1nnn(C)n1	169722969	DVWUKIIRGKCBKZ-RYQLBKOJSA-N	459.341	3.389	0	1	JGAF	
CC1(c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)cc2)CC1	205540880	IHGNEONBNAWIER-UHFFFAOYSA-N	466.563	3.416	0	1	JGAF	
CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1	586939155	YGWDZOKYQAJXKM-SFHVURJKSA-N	471.608	3.091	0	1	JGAF	
O=C(O)c1nn(Cc2nc3cccc(OC(F)(F)F)c3[nH]2)cc1I	587184932	GWCSFIGUKPPZEN-UHFFFAOYSA-N	452.130	3.009	0	1	JGAF	
COc1cc(OC)c2c(c1)C(=O)N(C1CC1)C(=O)[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587584444	YDPMNCLTVOQTMH-AMGIVPHBSA-N	487.464	3.411	0	1	JGAF	
C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc([C@H]3C[C@H](N4C[C@@H]5C[C@H]4CO5)C3)n2)C1	653767520	UPBORIUUEZZBBC-SZQBZPSPSA-N	490.530	3.380	0	1	JGAF	
CN1C(=O)C[C@H]2CN[C@@](CN(CCO)Cc3ccccc3)(c3ccc4c(c3)CCO4)c3cccc1c32	963022877	HUTKWGKZQSEICD-JHOBJCJYSA-N	483.612	3.413	0	1	JGAF	
CCOC(=O)Cn1nc(C(=O)NCc2ccccc2)c2c1CCN(Cc1c[nH]c3ccccc13)C2	1857568774	AKNURUKOLCPPPW-UHFFFAOYSA-N	471.561	3.416	0	1	JGAF	
COc1cc2nc(N3CCN(C)CC3)[nH]c(=NC3CCN(C4CCCCC4)CC3)c2cc1OC	1857773347	XWIQZNSMGLJSOX-UHFFFAOYSA-N	468.646	3.030	0	1	JGAF	
COc1ccccc1N1CCN(C[C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)Nc2ccsc2)CC1	2356297983	IWQRTYPYHJWRCB-VWPQPMDRSA-N	469.655	3.411	0	1	JGAF	
CC1=C[C@H](CNS(=O)(=O)c2ccc(F)cc2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1	2356307567	CUMWTXMKCBUNOV-MIZPHKNDSA-N	465.635	3.123	0	1	JGAF	
CC=C(C)C[C@H](C)C[C@H](C)[C@H](O)[C@H](OC(=O)C=CC(C)=C[C@H](CO)CCO)[C@H](CC(=O)OC)OC	2356592654	FHMRIBXCMJDJPL-FXMFOZBOSA-N	498.657	3.349	0	1	JGAF	
CCOC(=O)[C@]12CCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)NCCCN1CCCC1=O)C2	199206205	OJQJGFYGJGHYGW-DFHRPNOPSA-N	499.652	3.471	0	3	JGAF	
O=C1N[C@@H]2CCN(S(=O)(=O)c3cccs3)[C@@H]2C(=O)N1c1ccc(Oc2ccccc2)cc1	4278037	VVGHXIBOQXYPNC-QUCCMNQESA-N	469.544	3.428	0	1	JGAF	biogenic
COc1cc([C@H]2Oc3cc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)cc(OC)c3O[C@@H]2CO)ccc1O	26639222	ONVFESCMWFDUJQ-XYURVEJXSA-N	496.468	3.401	0	1	JGAF	
COc1ccc(Cl)cc1N1CCN(CCn2c(O)nc3c([nH]c4ccccc43)c2=O)CC1	28604091	DYXJVPXSKMEWAK-UHFFFAOYSA-N	453.930	3.068	0	1	JGAF	
COc1ccc2nccc(-n3cc4c(n3)CCN(C(=O)c3ccc5c(c3)NC(=O)CS5)CC4)c2n1	28703224	MEWBRORRZUJPJW-UHFFFAOYSA-N	486.557	3.109	0	1	JGAF	
CN1CCc2nc(C(=O)Nc3c(CNC(=O)c4ccc(Cl)s4)cccc3C(N)=O)sc2C1	43198288	XUDVRABPAHPGCF-UHFFFAOYSA-N	490.010	3.127	0	1	JGAF	
O=C(O)C[C@H]1CCN(C(=O)C2CCC2)C[C@@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1	50806765	RNDDBRGUZCOEFS-UXHICEINSA-N	468.598	3.096	0	1	JGAF	biogenic
CCCCO[C@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1	82199281	KSAGDDQNGIZFNQ-GMAHTHKFSA-N	470.566	3.299	0	1	JGAF	
CCOC(=O)NCc1ccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)cc1	84669641	HFXKSCMJQILIDT-UHFFFAOYSA-N	462.554	3.327	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(C)=O)[C@H](C)CO2	95687575	ZJIVHRAPWDFJSP-ATLLOTDBSA-N	497.592	3.300	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C)[C@H](C)CO2	95690979	IASRPSUKVFSJOB-QZTZHPFYSA-N	469.582	3.383	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C)[C@H](C)CO2	95691032	IASRPSUKVFSJOB-RHGYRFJNSA-N	469.582	3.383	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@H]1CN(C)C(=O)c1ccccc1F	95702910	AMJTYZNQZKKTKK-RHGYRFJNSA-N	492.551	3.275	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1	95857457	ATJIIPBEGAKQFE-HOIFWPIMSA-N	498.455	3.241	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CCC(F)(F)F)O1)N1CCC(Cc2ccccc2)CC1	95886977	YGBVORFUQJJSMO-NEWJYFPISA-N	498.586	3.420	0	1	JGAF	
COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95891919	YSSOTBOETUWHJY-ZRCAFCQKSA-N	474.460	3.161	0	1	JGAF	
CO[C@H](CN(C)C(=O)C1CC1)[C@@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CO	95898907	GUZASBNVYSIPQO-YZVOILCLSA-N	459.509	3.440	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1F	95901261	PQGDHXQAWUKBGY-VYSJYUFSSA-N	468.525	3.265	0	1	JGAF	
CN(C)c1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1	96283395	UJIFQMYFKSXDML-UHFFFAOYSA-N	460.582	3.213	0	1	JGAF	
Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CN(CC(C)(C)O)C[C@@H]3C2)c1	101322145	ARKYOPPYXOUDRK-REPLKXPHSA-N	480.531	3.442	0	1	JGAF	
NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@@H](Nc4ccc(C(F)(F)F)cn4)C1)[C@@H](C3)C2	101371294	MREFPLHQTKDQLT-JJUJPKHYSA-N	452.477	3.403	0	1	JGAF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	137679487	OLFDYXJMTVCNFF-ZUBJKEOASA-N	452.676	3.496	0	1	JGAF	
COc1cc(OC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)ccc1CN1CCCC12COC2	169701435	XMNPNJNCUUHVPJ-UHFFFAOYSA-N	476.533	3.013	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(OC)cc1OC	299887053	YFPTUSJKPFFGBS-PRCFIWPJSA-N	469.582	3.385	0	1	JGAF	
CCCS(=O)(=O)N1CCC(c2nc3cc(C(=O)OCC)cc(Br)c3[nH]2)CC1	586952695	LZHUBVQPTORINV-UHFFFAOYSA-N	458.378	3.421	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3c(Cl)ccnc3[nH]2)cc1	586953596	VTFHSJAOKIFNMU-HNNXBMFYSA-N	465.963	3.464	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc([C@H](N)c3cc(OC)c(OC)cc3Br)[nH]c2c1	586974022	AWLMUPPFCJGWGZ-LJQANCHMSA-N	497.415	3.469	0	1	JGAF	
Cc1cc(OCc2nnc(SC3CC3)n2-c2cccnc2)ccc1CNS(=O)(=O)C1CC1	621486011	YPTGFBXKWSHAIA-UHFFFAOYSA-N	471.608	3.386	0	1	JGAF	
O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@H](c2cnc(I)nc2)N1	962922447	CSGCTQFCIPQIOD-ROUUACIJSA-N	489.269	3.267	0	1	JGAF	
CCOC(=O)c1nocc1[C@]1(c2ccco2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962968557	CRKRZIWFSPTTFB-RNODOKPDSA-N	452.797	3.267	0	1	JGAF	
COC(=O)c1ccc(/C=C\c2ccc([C@@]3(C)c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)cc2)cc1	963200533	DURTVEUBLXRBHP-WPABMCLVSA-N	496.567	3.388	0	1	JGAF	
COc1cc(C(=O)N[C@H](c2nc(C(=O)NCC3CCNCC3)cs2)C(C)C)cc(OC)c1OC	1772600020	FWYJKEFISPDFJI-FQEVSTJZSA-N	490.626	3.025	0	1	JGAF	
O=C(O)c1noc(Cc2ccc(NC(=O)c3cc(Br)c(Br)[nH]3)cc2)n1	1772603774	QLWXUGNSLNCUSL-UHFFFAOYSA-N	470.077	3.464	0	1	JGAF	
O=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1c(F)ccc(F)c1-n1nccn1	1772646942	SLTIITHGCVLBFP-STQMWFEESA-N	453.375	3.117	0	1	JGAF	
Cc1ccc(-n2nccn2)c(C(=O)N2[C@@H](C)CCO[C@H]2Cn2cc(-c3ccc(F)cn3)cn2)c1	1772656861	CILZHXDOAWGUSS-SBUREZEXSA-N	461.501	3.251	0	1	JGAF	
COc1cc(O)c(C(N)=O)c2oc(C(=O)NC3CCN(Cc4ccc(F)cc4)CC3)c(C)c12	1857769109	SGZOFEIPEJYXSZ-UHFFFAOYSA-N	455.486	3.088	0	1	JGAF	
COc1ccc(CN[C@@H]2CCC[C@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)cc1	2356672708	UXHGZUIDXWIABW-SIKLNZKXSA-N	459.537	3.397	0	1	JGAF	
COCCN(Cc1ccco1)C(=O)[C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1	9211217	UIMYHCJXQJJNQZ-SFHVURJKSA-N	452.559	3.037	0	3	JGAF	
COc1cc([C@@H]2c3cc4c(cc3O[C@@H](N3CCOCC3)[C@H]2C)OCO4)cc(OC)c1OC(C)=O	105524117	ASBSTGZTKLVUCD-UKYZCYKDSA-N	471.506	3.177	0	3	JGAF	
COc1cc(C(=O)N[C@H]2C[C@@H]3CCC[C@H](C2)N3CC(=O)Nc2ccccc2)cc(OC)c1OC	263590271	GBPZEGDRVCGMTG-MZADTFQBSA-N	467.566	3.466	0	3	JGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCO	4055207	IXAOOILYLHYFOF-AEFFLSMTSA-N	453.720	3.311	0	1	JGAF	
COc1ccc(NCc2c[nH]cn2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	28526536	ACSHHJKLILVPFO-UHFFFAOYSA-N	463.538	3.154	0	1	JGAF	
CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCO[N+](=O)[O-])c(F)c2)cc1	35324983	AYFLFDUHWDKMBP-UHFFFAOYSA-N	455.851	3.322	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O	82212416	RUWJPSRMKQLVJO-YJMBLLCNSA-N	475.655	3.403	0	1	JGAF	
O=C(NCCCCc1nc2nc(N3CCOCC3)ccc2[nH]c1=O)OCc1ccccc1Cl	82231575	IDLHFSZVMJVERN-UHFFFAOYSA-N	471.945	3.057	0	1	JGAF	
Cc1csc(NC(=O)c2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)n1	84653679	DISFQBLEAJNFJC-UHFFFAOYSA-N	474.590	3.463	0	1	JGAF	
O=C(Nc1ccc(N2CCOCC2=O)cc1)[C@@H]1CC=CCN1C(=O)Cc1ccc(Cl)cc1	84670080	CFGASDXXZMQBMN-NRFANRHFSA-N	453.926	3.042	0	1	JGAF	
Cc1cccnc1CN1CC[C@@]2(NC(=O)N(c3ccc(-c4ccccc4)cc3)C2=O)[C@H](C(=O)O)C1	84713515	QTFWXVJHEFHBIN-WXVAWEFUSA-N	470.529	3.459	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2ccncc2)C[C@H]1C	95679462	PFULQBXIWBNOGO-MPCDZSKCSA-N	480.609	3.436	0	1	JGAF	
CCCNC(=O)N1CC2(CN(Cc3cccc(OC)c3)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO	95865472	AZKWKDLMOVRDNW-QHCPKHFHSA-N	478.593	3.407	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccc(OC)cc3)O[C@@H]1CO2	95888548	AUHBJRGVMQXULN-ODGPQVTHSA-N	495.576	3.131	0	1	JGAF	
CO[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO	95898950	IMMALVOVYMCCKV-DNVFCKCGSA-N	495.617	3.321	0	1	JGAF	
CC(=O)N1CCc2c(n(C)c3cc(-n4ccc(OCc5ccc(F)cn5)cc4=O)ccc23)CC1	115014886	KAJVAONTXCHALJ-UHFFFAOYSA-N	460.509	3.389	0	1	JGAF	
C[C@H](CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	118924725	CPKBPCHJXMSTOE-JSHNAKDMSA-N	452.676	3.353	0	1	JGAF	
C[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1cc2cccnc2n1	143775756	RDJIWCCTNIFFHR-OAHLLOKOSA-N	458.551	3.168	0	1	JGAF	
CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CC[C@H]1C(=O)NCc1ccccc1	199802311	VUAPCMZXUXTAJV-QPPBQGQZSA-N	468.561	3.134	0	1	JGAF	
O=C(O[C@H]1CCOC1)N(Cc1ccccc1)C[C@H](O)CN(Cc1ccccc1)C(=O)O[C@@H]1CCOC1	253635378	XQYXWHRZKVRCGT-MPIKPJSNSA-N	498.576	3.203	0	1	JGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1	299880447	MHKNJQBGYBXQIV-QTLGCAHFSA-N	498.668	3.201	0	1	JGAF	
O=C(N[C@@H]1CCCCNC1=O)c1ccc2c(c1)[C@@H](NC[C@H]1CCCO1)CC1(CCCCC1)O2	299888119	ZXFNBSGQHXXPEZ-FCEUIQTBSA-N	455.599	3.380	0	1	JGAF	
CCOC(=O)[C@@H]1C(=O)C[C@@H](C(=O)OCC)c2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O	586990521	YJRRYIBWWKHXCS-SPLOXXLWSA-N	459.454	3.418	0	1	JGAF	
C[C@@H]1CC2=C(c3nc4cccc5c4c(c31)CC5)[C@@H]1C(=O)c3cccc(O)c3[C@H](O)[C@]1(O)[C@H](O)C2	587216280	YLLXVGKODFZYFL-SWKAZVFCSA-N	455.510	3.342	0	1	JGAF	
COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCc1nnnn1C	587581006	FSMUUUPLDKPGIR-URXFXBBRSA-N	460.446	3.206	0	1	JGAF	
Cc1cc(-c2nnc(SCC(=O)n3ncc4ccc(Cl)cc4c3=O)n2CC(C)C)nn1C	587654963	QKRHYEUWPMXMRJ-UHFFFAOYSA-N	471.974	3.439	0	1	JGAF	
O=S(=O)(c1ccccc1)n1cc(Cn2cc(-c3c[nH]c4ncccc34)nn2)c2cccnc21	653792910	LIBPWVWLVFQSRS-UHFFFAOYSA-N	455.503	3.456	0	1	JGAF	
CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@](C)(CC(C(=O)OC)C(=O)OC)N2C(=O)OC(C)(C)C	962715805	XSRTUMRMDDCLFT-LOSJGSFVSA-N	493.528	3.044	0	1	JGAF	
C[C@]1(c2ccc(Br)o2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963706021	SXLKAOGCBCRVLA-JXQFQVJHSA-N	499.361	3.338	0	1	JGAF	
CN(C)c1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccc5c(=N)[nH][nH]c5c4)cc3)CC2)cc1	1857547409	OHAKLBJQRKYWCS-UHFFFAOYSA-N	468.561	3.307	0	1	JGAF	
CN(C)C(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(F)cc3)Oc3cc(Cl)cnc3[C@]2(O)[C@@H]1O	1911583421	UYFYHDDTDONSKB-ZACHVALMSA-N	468.912	3.212	0	1	JGAF	
CCCCC[C@H](C[C@H](OC(C)=O)[C@]1(Cc2ccc(O)c(OC)c2)CCN[C@@H](O)C1)OC(C)=O	2356423154	PHNTUKRLIKEPIQ-OCFYOKIWSA-N	465.587	3.465	0	1	JGAF	
CC=C(C)C(=O)OC[C@H]1O[C@H](OC(C)(C)[C@@H]2CC[C@@]3(C)CCC=C(C)[C@H]3C2)[C@@H](O)[C@H](O)[C@H]1O	2356646821	PXRJSLMLULEIAQ-LYTVHDRKSA-N	466.615	3.261	0	1	JGAF	
COCC(=O)N[C@@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@]21CCC(=O)NCc1ccc(OC)cc1	2356838227	LRIFJLLYKNKTKA-LHYMKVENSA-N	460.615	3.190	0	1	JGAF	
CC[C@H](Sc1nc2nnc(C)c-2c(N)n1-c1cc(Cl)ccc1C)C(=O)N1CCOCC1	101507850	DPURPVXZWSHLKM-INIZCTEOSA-N	460.991	3.349	0	3	JGAF	
CCCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	4035340	YNPPLIYNFYQQRC-IXUDGNKGSA-N	495.620	3.279	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccncc4)cc3)cc2n(CCC)c1=O	13678918	LEZSDKDMYVEWBA-UHFFFAOYSA-N	475.549	3.069	0	1	JGAF	
C[C@H](Cc1ccc2c(c1)O[C@](C(=O)O)(C(=O)OCC1CC1)O2)NC[C@H](O)c1cccc(Cl)c1	29559841	PXLYFOLEZNQFMQ-LTJBIVKBSA-N	475.925	3.100	0	1	JGAF	
Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cnn(C)c4)ncc2O3)cc2cn[nH]c12	49112128	SMKSEYJDISZNOS-UHFFFAOYSA-N	456.506	3.307	0	1	JGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C(C)C	82166718	ZPCIIWFBXWKTLW-RPWUZVMVSA-N	486.657	3.201	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	82207824	MJLFVRLDLQKBST-OBZTUIKSSA-N	483.005	3.177	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1	82219199	HYIHSARLSRIGFM-HJOCRKTISA-N	456.583	3.235	0	1	JGAF	
Cc1ccc([C@H](C(=O)N(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)(C)C)cn1	84653896	OTJFIQFXAYGGLX-WXFUMESZSA-N	476.621	3.066	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(C3=CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95701064	WJZPDOIMHJNCKS-KGVIQGDOSA-N	458.603	3.311	0	1	JGAF	
Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCN(C)[C@H](c2cccnc2)C1	113902068	STMCKJBMYDFNDO-DEOSSOPVSA-N	486.576	3.062	0	1	JGAF	
O=c1c(N2C[C@@H]3CNC[C@@H]3C2)nc2ncccc2n1C1CCN(C2CCCCCCC2)CC1	114710315	RVCUOIJKDXETPG-BGYRXZFFSA-N	450.631	3.197	0	1	JGAF	
CC(=O)N(C)[C@@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1	118583136	DWLVNPBABPUIPS-HXUWFJFHSA-N	450.930	3.138	0	1	JGAF	
C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	118924982	SNQPKFZFBIAYOD-WMTMDLFDSA-N	450.660	3.416	0	1	JGAF	
CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OC/C=C/CO)ccn5)n4)ccc3[nH]2)CC1	144195186	SLOWIEAEGAELOG-NSCUHMNNSA-N	499.575	3.078	0	1	JGAF	
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)C2(CCCCC2)C(=N)N1	147259566	WADSREMULXRZPV-QFIPXVFZSA-N	469.542	3.258	0	1	JGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N1C[C@H]2ON=C(Br)[C@@H]2C1)OCc1ccccc1	473153893	CSFRNUTUVLLJJY-CEXWTWQISA-N	472.339	3.090	0	1	JGAF	
O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(O)c(Br)ccc3[nH]2)cc1	586947158	XFYBTPKAFJSGGB-LBPRGKRZSA-N	452.330	3.155	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(CN1C(=O)c3ccccc3C1=O)CC2=O	587475989	NYGQZSLMRVQODY-RUZDIDTESA-N	451.475	3.298	0	1	JGAF	
O=C(O)CCNC(=O)C1=C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2O1	587570123	ICARGBRHZXRKIW-NVQXNPDNSA-N	473.437	3.117	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CNC(=O)CCC(=O)O)(c2ccccc2F)N1	587726514	JMHUZESFDDEUBQ-GTJPDFRWSA-N	467.310	3.486	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)NCCC(=O)O)cc2)N1	587840821	MTDJVVGXIDQFKZ-YUNKPMOVSA-N	485.375	3.139	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(C)(=O)=O)cc2N2CCN(C)CC2)N1	587848834	IYRDICZFKGUDRF-PEBXRYMYSA-N	496.446	3.367	0	1	JGAF	
COc1ccc(C(=O)N2CCc3cc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)ccc3C2)cc1	1857542146	HTFHGNJHNIVONH-MHZLTWQESA-N	499.611	3.043	0	1	JGAF	
COC(=O)[C@]1(C)O[C@H]2OC(=O)[C@@H]3[C@H]2[C@@](C)(C[C@H]2C(C)=C4CC(=O)OC(C)(C)C4=CC[C@@]23C)C1=O	1857753074	ZZHZJRNCLIOQGM-LWDXKWSNSA-N	472.534	3.037	0	1	JGAF	
O=C(N1CCN(c2ncnc3ccccc23)CC1)C1(c2ccc(Br)cc2)CCNCC1	1857772701	UNXCKLKYBVDKAH-UHFFFAOYSA-N	480.410	3.362	0	1	JGAF	
CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21	758673	DTTGRCWVGDODGU-GOSISDBHSA-N	457.596	3.454	0	1	JGAF	
O=C(NCCOCCO)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F	4205735	GFECOISYMCGVKA-HKUYNNGSSA-N	485.737	3.459	0	1	JGAF	
CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCC3(CC2)OCCO3)[C@H]1c1cn(C)c2ccccc12	4793022	ABRJXYOOGSZGCK-DNQXCXABSA-N	459.546	3.454	0	1	JGAF	
O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)(O)O	13805016	HGHPDYKGLTVDPS-SFTDATJTSA-N	496.456	3.034	0	1	JGAF	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)NCc2ccc(C)cc2)C(=O)[C@]31C	15955649	SJEYSECKMIIUIN-DXPJPUQTSA-N	460.534	3.225	0	1	JGAF	biogenic
COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)[C@@H]3CCCC4(C3)OCCO4)cc2)cc1	26145098	KVNBSMBKXVJFRN-NQIIRXRSSA-N	461.536	3.027	0	1	JGAF	
CCN(CC)C(=O)[C@H]1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1	29123402	YGVUJPYBVMCPGT-AWEZNQCLSA-N	459.518	3.267	0	1	JGAF	
COc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccccc3)CC1)CCS2(=O)=O	35283511	QSVICPLKGCIIQP-UHFFFAOYSA-N	456.608	3.156	0	1	JGAF	
N[C@@H](CC(=O)N1CCC[C@H]1COc1ccnc(C(F)(F)F)n1)Cc1cc(F)c(F)cc1F	43061697	GJCSUYPWABPGBD-OLZOCXBDSA-N	462.394	3.243	0	1	JGAF	
O[C@](CN(Cc1cn(Cc2ccccc2Cl)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F	64510446	IAZNKUHROYZJKV-XMMPIXPASA-N	499.953	3.402	0	1	JGAF	
CS(=O)(=O)c1cccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1	64541156	WNJLSYBWYSVWSL-UHFFFAOYSA-N	489.463	3.185	0	1	JGAF	
CC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21	82174216	VUBWIGNBBSDDPS-DEOSSOPVSA-N	498.668	3.366	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@@H](C)CO)c1	82213214	ACBYFKVUYUYIPW-JKFKMHIGSA-N	498.620	3.298	0	1	JGAF	
COc1ccc(-c2nnn(CC(=O)N(CC3CCCCC3)[C@H](C)C(=O)NC3CCCC3)n2)cc1OC	95755376	DJDUDNHMMVVFDH-GOSISDBHSA-N	498.628	3.214	0	1	JGAF	
CN1CCN(c2ccc(Nc3nc4cccc(-c5cccc(S(C)(=O)=O)c5)n4n3)cc2)CC1	96169607	XEFMGFQXNLZBQW-UHFFFAOYSA-N	462.579	3.295	0	1	JGAF	
CCOc1cccc(Nc2ccnc3[nH]c4ccc(S(=O)(=O)N5CCN(CCO)CC5)cc4c23)c1	103297574	WPTTVYYKSYXMJP-UHFFFAOYSA-N	495.605	3.157	0	1	JGAF	
NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2cccc(Cl)c2)CC1	169310380	HUQMGSARZARNMR-DEOSSOPVSA-N	469.029	3.461	0	1	JGAF	
COc1ccc(COc2cc(-n3nc(C)nc3Cc3ccc(OC)c(OC)c3)nc(C)n2)nc1	223516913	ZEONBJYVYRIHNM-UHFFFAOYSA-N	462.510	3.265	0	1	JGAF	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@@H]1CN1C(=O)[C@H]2CCCC[C@H]2C1=O	299848452	QHMKMDHYRMSXBC-YHINDDMVSA-N	452.551	3.179	0	1	JGAF	
Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](CCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O	473153107	YSCVTBPUXMGFJY-NFRJURENSA-N	464.566	3.135	0	1	JGAF	
O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3cc(I)ccc3[nH]2)cc1	586945988	FGZZYBFWZHHBGU-AWEZNQCLSA-N	483.331	3.292	0	1	JGAF	
O=S(=O)(c1ccc2nc(-c3cc4ccc(Br)cn4c3)[nH]c2c1)N1CCOCC1	587005997	DHQGVXYJOYBARP-UHFFFAOYSA-N	461.341	3.266	0	1	JGAF	
O=C(c1ccccc1)c1ccc2nc(-c3nc(O)nc(O)c3I)[nH]c2c1	587182769	SEHOANHNLNXHJC-UHFFFAOYSA-N	458.215	3.267	0	1	JGAF	
CCCN1C(=O)N[C@@]2(O)[C@@]1(O)c1ccccc1[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587341813	XTJPSDFXKPREJT-OXCFDMGDSA-N	490.487	3.068	0	1	JGAF	
CCOC(=O)CCC[C@@]1(c2ccccc2CN2CCC2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21	963492924	UBZYGYWXBFIPDY-CUNXSJBXSA-N	466.578	3.482	0	1	JGAF	
C[C@H]1C[C@H]2CSC(=N)N[C@]2(c2nc(NC(=O)c3cn(C)nc3C(F)(F)F)cs2)CO1	1772613801	WSIXANPYMOOJSE-OMQMVUIESA-N	460.507	3.039	0	1	JGAF	
Cc1cc(-n2cc(C(=O)N3CCOCC3)c3ccc(O[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1	1857575049	KZGIESPBRAINHO-HNNXBMFYSA-N	450.474	3.204	0	1	JGAF	
CC(C)NC(=O)C[C@@H]1c2nc(NC(=O)C3CCC3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C	2356313477	BIHLRFWMEHISLW-OYFSHRIUSA-N	463.644	3.212	0	1	JGAF	
CCCN(CCOc1c(Cl)cc(O)c(SC[C@@H](N)C(=O)O)c1Cl)C(=O)n1ccnc1	2356833012	IENWMYMSXABSSK-GFCCVEGCSA-N	477.370	3.159	0	1	JGAF	
CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@H](NS(=O)(=O)c4cccc5cccnc45)CO[C@@H]23)cc1	2356858744	TWEYIEVGYXOLFF-DVJXIFHOSA-N	497.573	3.420	0	1	JGAF	
C[C@@]1(C(=O)Nc2ccc3c(c2)OCCO3)CSCC(=O)N1C1CCN(Cc2ccccc2)CC1	169303568	JNIPRHBIVPDLKQ-SANMLTNESA-N	481.618	3.395	0	3	JGAF	
CN(C)C(=O)c1cc2c(c(-c3cccc(-c4ccccc4F)c3)n1)[C@@H](CCO)N(S(C)(=O)=O)C2	199204422	VDXPFUXNCPMISH-JOCHJYFZSA-N	483.565	3.455	0	3	JGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O)C(=O)O	15958964	LWGYAZPEGOXNGS-XBPVFXAYSA-N	482.581	3.234	0	1	JGAF	biogenic
CCN(CC)C(=O)CN(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1	40845608	CXSYEHJQXBPDDT-UHFFFAOYSA-N	484.018	3.487	0	1	JGAF	
COc1ccccc1N1CCN([C@@H](C)CCN2C(=O)[C@H]3[C@@H](c4ccccc4N3C)N(C)C2=O)CC1	40980321	XPIKZGSOZVTAGC-QTLGCAHFSA-N	477.609	3.050	0	1	JGAF	
COc1ccc2c(CN3CCC(C(=O)c4ccc(F)cc4)CC3)cn(CCNC(C)=O)c2n1	71316393	PLSDMMCMCKLASA-UHFFFAOYSA-N	452.530	3.415	0	1	JGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(-c5ccc(OC)cc5)o4)CC3)cc21	72117145	OMIRITGSGZTEER-UHFFFAOYSA-N	493.495	3.244	0	1	JGAF	
Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@]1(C)C(=O)NC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2	95576025	YUCIAKDUSYFZGA-BBPXFXFXSA-N	467.031	3.392	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccn1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95688334	HPGQIGUDQFUDBC-BSRJHKFKSA-N	482.581	3.077	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1nccs1)CC31CN(Cc2nccs2)C1	95868587	HUYVAYGKTKQESC-GOSISDBHSA-N	467.620	3.392	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NCC(F)(F)F	95899697	QOSCRPKJVNJJMK-MRCYXTNMSA-N	479.455	3.394	0	1	JGAF	
CCN(C)C(=O)c1ccc(CNc2nc(NCCN(C)C)nc(N3CCc4ccccc4C3)n2)cc1	140391675	HMWMJZUGPQWVTA-UHFFFAOYSA-N	488.640	3.112	0	1	JGAF	
O=S1(=O)CC[C@H](Nc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)C1	169706674	XWJNDQQXLCXSQR-AWEZNQCLSA-N	464.555	3.227	0	1	JGAF	
COCCN1CCN([C@@H](CN2CCC(C(=O)NC3CCCCC3)CC2)c2ccccc2)CC1	198338284	RYDFWLWREYEACJ-SANMLTNESA-N	456.675	3.153	0	1	JGAF	
CC(C)Oc1ccc(Nc2nc(=O)n(CCCO)c(=O)n2Cc2ccc(Cl)cc2)cc1F	200510739	NOTRDLDWXSPKCF-UHFFFAOYSA-N	462.909	3.159	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](CN2CCC2)CC3)c1	205033223	JKAFNTCXLVIHMQ-UKILVPOCSA-N	494.661	3.372	0	1	JGAF	
C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)c1ccccc1	207476762	CEKIYGCATZSOPD-LJSMDWFQSA-N	464.514	3.268	0	1	JGAF	
Nc1nc(O)c2nc(-c3cccn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3=O)[nH]c2n1	587112651	XFDMDAUOWHOXDE-UHFFFAOYSA-N	470.333	3.555	0	1	JGAF	
COC(=O)[C@@]1(CN2C(=O)c3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587338437	CLQGGVJPHATQPB-LVXARBLLSA-N	475.428	3.098	0	1	JGAF	
COc1cc2c3c(c1)O[C@@]1(C(=O)[C@H](c4ccc(O)c(OC)c4)Oc4cc(OC)cc(O)c41)[C@@H](C2)C3=O	587451881	BZYRNMJIMBGXIE-OWMKWSJFSA-N	490.464	3.469	0	1	JGAF	
COc1ccc([C@H]2Oc3cc(O)cc(O)c3[C@@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C2=O)cc1	587456639	WPYGWKQLQUBSIX-KAGVRGLPSA-N	460.438	3.461	0	1	JGAF	
COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCC(=O)N1CCOCC1	587594078	KTOIAJRICUQQTG-IGKIAQTJSA-N	491.496	3.341	0	1	JGAF	
COc1ccc([C@H]2C(=O)N(C3CCN(C(=O)n4cncn4)CC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	653742697	VIFSKVIAVYCQIJ-DNQXCXABSA-N	491.548	3.104	0	1	JGAF	
C[C@@]1(c2cccc3[nH]ccc23)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963706188	VJBGFECRMZEZCZ-PNIUZAESSA-N	469.541	3.463	0	1	JGAF	
CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)nc2)o1)C(C)C	1857745133	BORIXHSTIBVPDF-FQEVSTJZSA-N	481.578	3.119	0	1	JGAF	
CN(Cc1ccccc1)Cc1cc(C[C@@H]2CC[C@H](O)[C@H](CNC(=O)c3cccc(F)c3)O2)no1	2356308063	NCABBOLEPWUFOG-HVCNVCAESA-N	467.541	3.327	0	1	JGAF	
CC(=CC(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](CC=C[C@H](C)[C@H](C)O)[C@H](O)[C@H]1O	2356609695	KKMHFUKZHJOMJL-BNCSLUSBSA-N	484.630	3.381	0	1	JGAF	
CSc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(C3=CC=C[CH]N3)CC2)c1	2356825196	BIRGUXNOUWJJQC-FUPPJEDESA-N	481.690	3.021	0	1	JGAF	
COc1ccc2c3c4n(c(=O)c2c1OC)[C]1C=CC(O[C@@H](C)C(=O)NC(C)C)=CC1=C4C=CN3	2356861860	OWPHMBRGTFTLGX-AWEZNQCLSA-N	460.510	3.489	0	1	JGAF	
COCCCNC(=O)CSC1=Nc2ccccc2C2=N[C@H](Cc3c[nH]c4ccccc34)C(=O)N12	2964287	CMLNKHKPNRVCBA-OAQYLSRUSA-N	475.574	3.255	0	3	JGAF	
CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(OC)c(OC)c1	6821011	VXJULRYZNZHBGK-LJQANCHMSA-N	496.568	3.129	0	3	JGAF	
CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NCC2CCCCC2)C(=O)N1Cc1ccccc1	61922003	QBOOVOWFJFQMIU-HSZRJFAPSA-N	467.610	3.255	0	3	JGAF	
CCOC(=O)[C@]12CCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)N1CCCC1)C2	95601334	CHUOHQQRGOXBKC-CJAUYULYSA-N	454.523	3.004	0	3	JGAF	
CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br	4049065	UGGJNRWCZSLIIQ-MMACOIQUSA-N	477.355	3.445	0	1	JGAF	
COc1cccc(CNC(=O)CN2C(=O)CCn3nc(-c4cn(C)c5ccccc45)cc32)c1OC	8609707	KECDJIVOTBXMNO-UHFFFAOYSA-N	473.533	3.112	0	1	JGAF	
CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](N)Cc3ccncc3)CC2)cc1	13444765	LBCXFPZCIKKGSB-RUZDIDTESA-N	466.626	3.328	0	1	JGAF	
Cc1cc(O)cc(C)c1C[C@@H](N)CN1Cc2ccccc2C[C@@H](NC(=O)Cc2ccccc2)C1=O	13644502	QRIQVBATGIEMJM-SHQCIBLASA-N	471.601	3.191	0	1	JGAF	
O=C1CC2(CCCC2)[C@H](C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)O1	13650171	OKYUOPQSBVIWPC-NRFANRHFSA-N	456.612	3.191	0	1	JGAF	
CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN(C)S(=O)(=O)C(C)C)n2C)CC1	13743844	PDFYNWDLYVXERX-UHFFFAOYSA-N	462.660	3.305	0	1	JGAF	
C[C@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1	45358487	KHXPSURTKBYAGR-OAQYLSRUSA-N	467.577	3.270	0	1	JGAF	
COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2c(F)cccc21	72173630	FEFMYHRWHRBBAH-PKTZIBPZSA-N	494.611	3.400	0	1	JGAF	
CN(C)CCOCCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1	82074538	HAZGAGNDEKDUDL-QFIPXVFZSA-N	497.617	3.247	0	1	JGAF	
COc1cc2nc(N3CCC[C@H](CO)C3)nc(NCc3cc(OC)c(OC)c(OC)c3)c2cc1OC	82130190	GMDJMVMVRMENIX-INIZCTEOSA-N	498.580	3.494	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@H](C)NC[C@@H]1C	95687219	RROITBJRLVSWHO-YRVVQQKDSA-N	459.547	3.029	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1ccncc1)[C@H](C)CO2	95691716	PWNDPCFAFIGLCA-IECBHUPTSA-N	496.608	3.467	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)C1CC1	95701267	VAGLVMHLEMCJEA-BSRJHKFKSA-N	476.639	3.281	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)c1ccccn1	95708712	JXFMYOLOVGSNBD-LLJLJFOGSA-N	492.551	3.275	0	1	JGAF	
CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CC(C)(C)c3cc(Cl)ccc32)CC1	101500638	HIEILZARBRLACF-MAEOIBBWSA-N	456.052	3.440	0	1	JGAF	
O=C(c1cccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)c1)N1CCN2CCC[C@@H]2C1	113737827	KTOKWRCRNQOOMC-MRXNPFEDSA-N	453.486	3.426	0	1	JGAF	
CC[C@H]1CCC[C@@H](CC)C(=O)NCCC[C@@H](CC)[C@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC1	136408707	RSMFLBIGOXZFRL-ZCKVCQRVSA-N	456.668	3.105	0	1	JGAF	
CC(C)N1Cc2c(Nc3ccc(Cl)cc3)nc(N3CCN(C(=O)[C@H](C)N=O)CC3)nc2C1=O	169692194	VVIXONDSGVZWSZ-AWEZNQCLSA-N	471.949	3.041	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(NC[C@@H](O)CCO)c(-c2ccn[nH]2)c1	224401786	MYRIRDIXVYOGJY-AWEZNQCLSA-N	467.860	3.047	0	1	JGAF	
NC(=O)c1cc(CN2C(=O)N[C@H](CCc3ccccc3)[C@H](O)[C@H]2Cc2ccccc2)ccc1F	299847305	BYUFDGDDUGMMBF-SDHSZQHLSA-N	461.537	3.423	0	1	JGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCC(=O)O)(c1ccn(S(=O)(=O)c3ccccc3)c1)O2	587408422	GIDYXNPJFAUMCR-HSZRJFAPSA-N	454.504	3.341	0	1	JGAF	
CC(C)NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)nc1	587658477	RLOWHQWPNKTTMC-UHFFFAOYSA-N	456.474	3.413	0	1	JGAF	
CCOC(=O)[C@H]1CC(=O)[C@H](C(=O)OCC)C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	587800425	WYBCGDAKVKXOSB-KNLKSIEXSA-N	470.335	3.039	0	1	JGAF	
O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2cccn2N2C(=O)c3ccccc3C2=O)N1	962964936	KCQIUBLSYQHDAA-KXBFYZLASA-N	457.820	3.040	0	1	JGAF	
CCNC(=O)Nc1ccc(-c2cc(N3CCOC[C@@H]3C)c3ncn(COCCOC)c3n2)cc1	1772627345	IMGFBILKPFQSFH-KRWDZBQOSA-N	468.558	3.085	0	1	JGAF	
O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3cccc(C(F)(F)F)c3[nH]2)n1	1857555692	JGGBRWHPNILALE-UHFFFAOYSA-N	476.434	3.409	0	1	JGAF	
C[C@@H](Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC(=O)N1c2ccccc2Sc2ccccc21	1857767132	BQJDCXIOYPVMFN-AWEZNQCLSA-N	463.519	3.262	0	1	JGAF	
C[C@]12CC[C@H]3O[C@@H](Cc4ccccc4)OC[C@]3(C)[C@H]1CC[C@@H](O)[C@H]2CC(=O)N1CCOCC1	2356305676	VVKABLHBSGNMDU-TZGYGGTOSA-N	457.611	3.413	0	1	JGAF	
C[C@H](CC[C@H](O)C(CO)CO)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356307474	YKLYONKNUMNXON-NPMMHLHFSA-N	452.676	3.355	0	1	JGAF	
O=C(NCc1ccco1)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCCC3)nc2c1	4034593	DQLXRLGAWZKJIP-UHFFFAOYSA-N	492.557	3.275	0	3	JGAF	
C[C@]1(C(=O)NS(=O)(=O)c2ccccc2)CCN1C(=O)CCc1ccc(Cl)cc1Cl	61902311	JABAYEJNCSGIFN-HXUWFJFHSA-N	455.363	3.422	0	3	JGAF	
CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCCN1CCOCC1	4212442	LQHGERQERAJPBH-FGZHOGPDSA-N	477.602	3.175	0	1	JGAF	
CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1	4215432	ZTSIAGZNWMIUOW-BULFRSBZSA-N	475.586	3.463	0	1	JGAF	
COc1ccccc1N1CCN(CCCNC(=O)c2ccccc2I)CC1	13526202	XSIRCQCMKMOVGP-UHFFFAOYSA-N	479.362	3.242	0	1	JGAF	
CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCOCC5)C[C@]4(C)[C@H]3CC[C@]12C	13762194	UAWHUJKGLMKOAS-DMLBIAJPSA-N	461.643	3.449	0	1	JGAF	
C=C1CC[C@H]2[C@]3(C)CC[C@@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@H]3CC[C@]2(C)[C@@H]1C(=O)OC(CO)CO	15060696	GYNKNJQMGVTEQN-DFCNJWLSSA-N	494.625	3.183	0	1	JGAF	biogenic
CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@]2(CCc3ccccc3O2)C1	38157272	UMYPPGBOOAJIKE-QDPGVEIFSA-N	474.605	3.319	0	1	JGAF	
COc1cc2[nH]c(C)c(CCN3CCN(NC(=O)c4ccccc4OC)CC3)c2cc1OC	39219500	BCSNONQQTJCUTC-UHFFFAOYSA-N	452.555	3.007	0	1	JGAF	
Cc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4Br)CC3)nn3cccc23)n[nH]1	66074436	XZADAEFCZNLPHW-UHFFFAOYSA-N	481.358	3.229	0	1	JGAF	
NC(=O)CCNC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2Cc1ccccc1F	82190821	MEPVTOIXTJDOCJ-UHFFFAOYSA-N	459.481	3.081	0	1	JGAF	
C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(F)cn4)c3)c3c(N)ncnc32)C1	95579687	XTVUISIFVSRCKA-GOSISDBHSA-N	486.511	3.211	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C	95679722	SXVAQUNRXWTBNN-PNLZDCPESA-N	486.638	3.498	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CCC(F)(F)F)[C@@H](C)CO2	95687325	AKBYTIUDSKOAFY-FTRWYGJKSA-N	489.535	3.030	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C	95689574	DJUMVAZPGRPTOB-XFQAVAEZSA-N	460.600	3.108	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C	95692634	WQZORWGHLUMPIH-CEYNDMKZSA-N	487.641	3.268	0	1	JGAF	
COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)CC1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95701609	UJLXWLDNJMIWLT-WYEJZRMESA-N	488.650	3.473	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccc(F)cc1)CC31CCN(C(C)=O)CC1	95865224	XRLUHCZNEZWYBX-QHCPKHFHSA-N	479.552	3.396	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2)O1)NCc1ccccc1Cl	95885044	YSPVRFADPQHAEU-HIGZBPRKSA-N	458.986	3.156	0	1	JGAF	
CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cc(C)cc(C)c4)cc3C(=O)N2C)O1	95888226	WJPHFEXBIUFZMQ-RRPUWOKSSA-N	480.565	3.464	0	1	JGAF	
Cc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)O)O[C@@H]2CO3)cc1	95888273	REMFCGXSNZVJRU-YFVAEKQCSA-N	453.495	3.494	0	1	JGAF	
COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95891913	YSSOTBOETUWHJY-PAXLWEDBSA-N	474.460	3.161	0	1	JGAF	
Cc1n[nH]c(C)c1-c1cccc(-c2cnc(N)c(C(=O)N[C@H]3[C@H]4CC5C[C@@H]3C[C@@](O)(C5)C4)n2)c1	101503490	HTGPODWEWOKZEB-CCLXTHROSA-N	458.566	3.402	0	1	JGAF	
O=C(NO[C@H]1CCCCO1)C(=O)Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1	103236738	OTUYOKHSBFVGRR-SKLOBRBISA-N	455.555	3.032	0	1	JGAF	
CCOc1cccc(Nc2ccnc3[nH]c4ccc(S(=O)(=O)N5CCNCC5)cc4c23)c1	103297568	RXVAQVGZWRONPW-UHFFFAOYSA-N	451.552	3.452	0	1	JGAF	
Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3cccc(OCCN(C)C)c3)C(C)(C)C2=O)cn1	116675875	XHMOLQYHBNVMOF-UHFFFAOYSA-N	480.569	3.224	0	1	JGAF	
CCOC(=O)[C@@H](C#N)[C@@H](c1cc2ccc(OC)cc2n2nnnc12)P(=O)(OCC)OCC	140078354	DJQNKOJKUMZFMX-FUHWJXTLSA-N	461.415	3.296	0	1	JGAF	
COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)C(C)(C)O)CC2	169329138	PQBOILXETDPOLE-HNNXBMFYSA-N	477.941	3.276	0	1	JGAF	
CC1=Nc2ccnn2[C@@H](c2ccc(Cl)c(Cl)c2)[C@@H]1C(=O)N1CCC[C@H]1c1n[nH]c(=O)n1C	169722983	KGNBDBIUEDDJPG-JQHSSLGASA-N	474.352	3.287	0	1	JGAF	
CCNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1	221034687	OIGITXUTCBWDJT-MAUKXSAKSA-N	462.978	3.177	0	1	JGAF	
CO[C@]1(C[C@]23O[C@H]2CC[C@@]24C[C@@]32[C@H](O)O[C@H]4c2ccoc2)C[C@@H]([C@@]2(C)C=CC(=O)O2)C(C)(C)O1	238767636	LEALZPORPKOXMU-OWBJHXHPSA-N	472.534	3.397	0	1	JGAF	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1	253670870	JSIVHPBZAGHHLQ-KLVHLEODSA-N	474.527	3.056	0	1	JGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)cc1	586933028	IYNJKLAYEKNJPR-NRFANRHFSA-N	492.517	3.031	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(F)c(Br)c3[nH]2)cc1	586940347	NGDMXMSDYCLUNJ-INIZCTEOSA-N	495.374	3.415	0	1	JGAF	
CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(S(=O)(=O)O)cc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C	587240057	QBXVAJZDDXGYFM-PCMMCCAGSA-N	451.545	3.365	0	1	JGAF	
C[C@@]1(c2cccc(S(=O)(=O)NCC(=O)O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587370878	YKUAIPIPCXCSDQ-UPVQGACJSA-N	485.489	3.169	0	1	JGAF	
CC(=CCn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)C2=C(CC[C@@H]1C)C(C)(C)[C@@H](O)C[C@@H]2O	2356800426	QBJZKFVAHPCQAC-LKLYCGAKSA-N	454.639	3.449	0	1	JGAF	
CC1=C(C)[C@H]([C@@H]2O[C@]3(O)C[C@@H]4c5c(O)cccc5[C@H](O)C[C@@H]4[C@@H]4CC[C@](O)([C@@H]2C)[C@@]43C)OC1=O	2356821454	GBALDQDQKBKJBM-DRVOFQQXSA-N	470.562	3.066	0	1	JGAF	
CC(C)Cc1ccc([C@@H](C)C(=O)OCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1	1908338	WSVXPYANKQUTGR-GOSISDBHSA-N	488.562	3.455	0	1	JGAF	
C[C@@H]1C[C@@H](C)CN(C(=O)c2cc(-c3ccccn3)nc3ccc(S(=O)(=O)N4CCOCC4)cc23)C1	8813874	UZEPKKYLPKGKSU-RTBURBONSA-N	494.617	3.436	0	1	JGAF	
COc1ccc(NC(=S)N2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)cc1OC	13474824	NEHGWVMZRPMPCB-UHFFFAOYSA-N	469.567	3.183	0	1	JGAF	
C=CC(C)(C)[C@]1(C[C@H]2NC(=O)[C@]3(OC)CCCN3C2=O)C(=O)Nc2c1ccc1c2C=CC(C)(C)O1	14615688	OCKJJINPDXBXCN-BLIZRMSTSA-N	479.577	3.127	0	1	JGAF	biogenic
C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)n1nnc2ccccc21	15781005	NNQSWVSSRUTGSM-AVRDEDQJSA-N	471.517	3.114	0	1	JGAF	
COc1ccc(-c2cc3c(c(=O)o2)C[C@@]2(O)[C@@]4(C)CCC(=O)OC(C)(C)[C@@]4(O)CC[C@@]2(C)O3)cc1	28135388	DSOGYBQXIUXXBY-YYGZZXRFSA-N	484.545	3.387	0	1	JGAF	
CC(=O)c1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)N2	29128781	UWKJBHGCJWYBBF-UHFFFAOYSA-N	486.575	3.487	0	1	JGAF	
COc1cc2nc(N3CC[C@H](NC(C)=O)C3)nc(NCCCN(C)c3ccccc3)c2cc1OC	82130951	GOOQDOBQNWBUMQ-IBGZPJMESA-N	478.597	3.300	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)C5CC5)C[C@@H]34)cc2)c1	95665474	RIPBKWAJFSPKHZ-KKUQBAQOSA-N	461.606	3.217	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95714040	IKVULUNCDIOLOS-KGQJVKTQSA-N	486.634	3.189	0	1	JGAF	
COc1cccc(CN2CC3(C2)CN(C(=O)C2CC2)[C@H](CO)c2c3c3ccc(OC)cc3n2C)c1	95793841	CXGJFPWWWCYVPN-XMMPIXPASA-N	475.589	3.235	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccncc1	95899520	RVESGBPUVNHQRV-DFICYWPVSA-N	494.592	3.237	0	1	JGAF	
O=C(NCC[C@@H]1CC[C@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)Nc1ccc(F)cc1	95904629	SMCSLAAODNPEPX-XKGZKEIXSA-N	466.460	3.346	0	1	JGAF	
O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(C2CCNCC2)CC1	96284361	HBENUOUZAKVLTQ-UHFFFAOYSA-N	452.643	3.239	0	1	JGAF	
CN1CCC(Oc2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCO3)cc2)CC1	113089650	HZAPFBWXRAEZII-XMMPIXPASA-N	479.556	3.032	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2[C@H](C(=O)N[C@H](CO)c3cccc(Cl)c3)C[C@H]3C[C@H]32)c2ccccc21	143780399	NYJZPZCERLBYKI-STCFGPAYSA-N	481.940	3.066	0	1	JGAF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@H](O)[C@]3(C)Oc4cc(O)c5c(c4C[C@H]23)C[C@H](C)OC5=O)C(C)(C)C1=O	144600021	LVJMVUCSKYBAST-FVZVNFIBSA-N	486.561	3.121	0	1	JGAF	
CS(=O)(=O)Nc1ccc(CNC(=O)N[C@@H]2CC(CF)(CF)Oc3cc(F)ccc32)cc1F	169704456	TURVYWWAUUKYKP-QGZVFWFLSA-N	475.464	3.337	0	1	JGAF	
CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CCOC5)c4n3)nn2)CC1	169706843	PPDIOQKFQZYJNO-KRWDZBQOSA-N	459.558	3.005	0	1	JGAF	
CN1CCN(C(=O)c2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(-c4ccccc4)no3)n2)CC1	203007333	YKIYEUWHLCIHHH-UHFFFAOYSA-N	499.579	3.475	0	1	JGAF	
CNC(=O)N1N=C(c2ccc(N3C[C@@H]4CC[C@H](C3)O4)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C	217120238	MIWPZTVXSMURFJ-ORYQWCPZSA-N	464.566	3.410	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](C)c3ccc(F)cc3)N(C(=O)c3cnccn3)C2)c1	299888106	ZWUXYWHRPIKGLU-BSDZUQITSA-N	478.524	3.302	0	1	JGAF	
Cc1ccc2nc(N3CCN(C)CC3)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(=O)n2c1	587591831	XCVFYUDDWVOQKW-BKMJKUGQSA-N	498.539	3.163	0	1	JGAF	
COC(=O)[C@@]1(c2nc(N)sc2Br)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587613792	QEOWPNCTHUDFSP-CWTRNNRKSA-N	477.292	3.224	0	1	JGAF	
NC(=O)[C@@H]1CCN(c2nc(N3[C@H]4CC[C@H]3CC(CO)C4)c3c(-c4ccccc4)csc3n2)C1	653681021	DNNNXMCKISCNGM-QYZOEREBSA-N	463.607	3.410	0	1	JGAF	
COc1ccc2c(c1OC)[C@@](C[C@@H](N)C(=O)O)(c1cccs1)N(C(=O)c1ccccc1N)CC2	963154746	MFHAZTGOWCDIBW-IQGLISFBSA-N	481.574	3.092	0	1	JGAF	
Cc1cc2c(cc1C)[C@]1(CCO2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963688784	VWTYXIZDAILVRM-QEMZJVQQSA-N	486.568	3.443	0	1	JGAF	
CC[C@@H]1CN(C(=O)c2ccc(C)cc2-n2nccn2)[C@H](Cc2cccc(-n3nccn3)c2)CO1	1772599625	UJDZZHFYTLBQSA-FGZHOGPDSA-N	457.538	3.019	0	1	JGAF	
COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1CC[C@]1(O)C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]21C	2356347431	HOGJRIMKVUXURE-ZUWAXNRDSA-N	462.539	3.149	0	1	JGAF	
C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@H]2C=C[C@H]3[N@]1[C@@]3(O)[C@@H]2[C@@H]1C[C@H]2CC[C@H]3CCC[C@@]34[C@H](O)C[C@H]2[C@H]4N1	2356381551	QQELJGNZKMHFMU-GMLOERGASA-N	474.645	3.468	0	1	JGAF	
COC1=C(C(=O)OCCN(C)C)[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2[C@@H](C)O1	2356462870	HTVYZQDNQXGFOF-BWKKGPAXSA-N	469.582	3.093	0	1	JGAF	
COCCN(C[C@H]1CCCN2CCCC[C@H]12)C(=O)COc1cc(O)c2c(c1)OC(C)(C)CC2=O	2356755229	SJKIMJQHYCDPSG-UYAOXDASSA-N	474.598	3.254	0	1	JGAF	
C[C@H](O)[C@H](NC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)C(=O)O	2356828843	ILNZVSWWWDJWPL-RUFIBUOUSA-N	493.685	3.344	0	1	JGAF	
CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCN2CCOCC2)cc1	4054706	NBXWXMALTCLXCZ-FYYLOGMGSA-N	457.958	3.279	0	1	JGAF	
COc1ccc(OC)c(CNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc23)c1	8583367	WKFHLXQMLSITSN-INIZCTEOSA-N	499.589	3.038	0	1	JGAF	
CCCC[C@@H](NC(=O)c1ccc(C(=N)N)cc1F)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1	13779889	QULYZHFZLOZQQS-LJQANCHMSA-N	462.566	3.138	0	1	JGAF	
CN([C@H]1CCN(CC(=O)N2CCCCCC2)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1	14950116	MHJMRMTUDWQOGT-NRFANRHFSA-N	478.014	3.117	0	1	JGAF	
CC[C@H](C)[C@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)O	15955654	OXRNGPRPIZQGBF-YTEVENLXSA-N	484.549	3.437	0	1	JGAF	biogenic
COc1cc(C(=O)O[C@H]2Cc3c(O)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)cc(O)c1OC	24215403	JWIQGEHENPTWPA-VXKWHMMOSA-N	470.430	3.134	0	1	JGAF	biogenic
Cc1ccccc1C[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O	26651101	OYOZJKFWWAKHED-ZEQRLZLVSA-N	496.500	3.110	0	1	JGAF	
Cc1cc(COc2ccc(C(=O)N[C@H]3CCCCC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1	28892686	ODDQJXJHWIBVKQ-QFIPXVFZSA-N	486.528	3.147	0	1	JGAF	
COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5cccc(O)c5n4)CC3)c2n1	34310238	CYZKEWUMLAXNFO-QHCPKHFHSA-N	459.550	3.180	0	1	JGAF	
C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(N[C@@H]3C[C@H]4CC[C@@H]3C4)ncnc21	40423435	NHVSFMHVXXRXTK-WZMYMZFXSA-N	485.585	3.368	0	1	JGAF	
COc1cc([C@H]2Oc3c(OC)cc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3O[C@@H]2CO)ccc1O	40423674	XFPKDROEEJGALZ-ILBGXUMGSA-N	494.452	3.467	0	1	JGAF	
CC(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(S(C)(=O)=O)cc3F)ncn2)CC1	71340554	MKNCGRCCAUELJE-UHFFFAOYSA-N	453.492	3.200	0	1	JGAF	
COc1cc2c(NC3CCN(C)CC3)nc(N3CCCCC3)nc2cc1OCCCN(C)C	72137572	UUYWIMJCRVRSER-UHFFFAOYSA-N	456.635	3.465	0	1	JGAF	
CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)NCC1CCCCC1	82070992	FLHCHUWKIBRQRT-OAQYLSRUSA-N	472.611	3.272	0	1	JGAF	
CCN(C)c1ncc(C(=O)NCc2ccc3c(c2)OCO3)c(-c2cc(OC)c(OC)c(OC)c2)n1	82144039	GPGIORRWTAKTJH-UHFFFAOYSA-N	480.521	3.284	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCCSC	82218594	BJXGRVIMLSCIAA-YADHBBJMSA-N	456.608	3.293	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)c2cccnc2)C[C@@H]1C	95680996	XEVKKYMSXUSDFR-HOOSLVGPSA-N	494.592	3.077	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc2OC[C@H](C)NC[C@@H]1C	95687379	CMLLQIMEAREFIZ-PONJGIIJSA-N	496.029	3.234	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)C(=O)c1ccccn1	95700529	BTBMSUPGGQQWRJ-XFAGBWLFSA-N	492.551	3.275	0	1	JGAF	
CCCNC(=O)N1CCC2(CC1)CN(C(=O)c1cccnc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	95793865	FUHMQWWOKARQQT-QFIPXVFZSA-N	491.592	3.214	0	1	JGAF	
O=C(NC1CCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]2N1CCc1ccccc1	95880351	YOSYTXCZASMILV-QKBZBAIHSA-N	498.627	3.175	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21	95889290	WOGVLEJWNOONIW-ADLFWFRXSA-N	460.433	3.072	0	1	JGAF	
COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC	100308824	UWNNWOHXUIYERL-ZWKOTPCHSA-N	455.467	3.159	0	1	JGAF	
CC(=O)O[C@]12C=C(C)[C@@H]([C@@H](C)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)[C@@H]12	101177563	DWFZNIQAXOOQFI-GAQITVIRSA-N	497.611	3.247	0	1	JGAF	
COc1ccc(NC(=O)CSc2nc3nncc-3c(O)n2-c2ccccc2OC)cc1OC	101645008	ZNQVUNHYUYXDRE-UHFFFAOYSA-N	467.507	3.229	0	1	JGAF	
COc1ccc(/C=c2\oc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	103186655	QDCHEOBAZSBCFB-IVNHJSRESA-N	465.509	3.414	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2cccc([C@@H](Cc3ccccc3)CN3CCCC3)c2)c1	114735065	ADWQNYPZFCWFJT-QHCPKHFHSA-N	468.623	3.200	0	1	JGAF	
N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)[nH]c3c2)cc1	147666687	LFWUMCWXZZLCOX-QFIPXVFZSA-N	485.500	3.118	0	1	JGAF	
CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(S(C)(=O)=O)c3)c2)c2cncnc21	169707656	ZQWUCECXTZNXMZ-UHFFFAOYSA-N	477.546	3.223	0	1	JGAF	
C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(N(C)C)c2c(=O)n1-c1ccccc1	219862783	CVPCCGARLXQEMF-INIZCTEOSA-N	467.533	3.173	0	1	JGAF	
CC1(C)C(=O)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@]13C(=O)[C@@H](CNc4ccc(C(=O)O)cc4)[C@H](CC[C@@H]21)[C@H]3O	299823303	FOLKWDBFLWZFPJ-ILNUUHHISA-N	469.578	3.145	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)[C@H](O)c2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1	299874700	BVAQVYQRKBZXNL-VTBBIAPYSA-N	484.593	3.342	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O	299879138	KHDMABCXGMKWKC-UEQSERJNSA-N	472.626	3.224	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@H](CCSC)NS(=O)(=O)c3ccccc3)[nH]c2c1	586934500	AHTWRAIJHOUNBP-IBGZPJMESA-N	496.680	3.366	0	1	JGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5nc(Cl)cnc5N)[nH]c4c3)cc2)CC1	587086377	HUDBRQYDJODVSP-UHFFFAOYSA-N	490.999	3.298	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2S(=O)(=O)N2CCOCC2)N1	587842694	WNVVUNWLRXHZAQ-XCLFUZPHSA-N	469.376	3.233	0	1	JGAF	
COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2nc(-c3ccc(F)cc3NC(C)=O)cs2)c1OC	587946123	SPEVGRPWQUWSHR-UHFFFAOYSA-N	491.497	3.218	0	1	JGAF	
CC[C@@H]1C=C(C(=O)N[C@]2(C(=O)O)C[C@@H]2CC)[C@@H]2CC[C@@]3(NCCc4ccc(C(=O)N(C)C)cc43)[C@H]2C1	962927388	QREHRNLSYTUBKW-PSOMYJMZSA-N	493.648	3.481	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2[nH]c(C)c(C(=O)OC)c2C)c2ccsc2CCN1Cc1cccnc1	962998681	PANRPDHCBWWRBJ-VWLOTQADSA-N	481.574	3.309	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(CN(C=O)C=O)C1CCC(F)(F)CC1	963135268	DSLWZFWDQLAKGI-YCRPNKLZSA-N	487.525	3.025	0	1	JGAF	
COc1cc2c(cc1OC)[C@](C)(c1cccc(OCC(N)=O)c1)N(C(=O)c1ccccc1N)CC2	963151763	GZYOFRSMHHGAPS-MHZLTWQESA-N	475.545	3.112	0	1	JGAF	
COC1=COC(COC(=O)Nc2ccccc2)=C[C@]12N[C@H](C(=O)O)Cc1cc(C)c(O)cc12	963494231	YPWWELMHSFBDCJ-YADARESESA-N	452.463	3.145	0	1	JGAF	
COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)COC4)cc2F)c(F)c1	1857559934	NQCWUEIGDSCRDJ-UHFFFAOYSA-N	451.433	3.331	0	1	JGAF	
CS(=O)(=O)c1ccc(-n2cc(/C=C/C(=O)NCCc3ccncc3)c(-c3cccnc3)n2)cc1	1857766297	SVKOSNVLTAAKDE-RUDMXATFSA-N	473.558	3.105	0	1	JGAF	
COc1cc([C@@H]2OC(=O)[C@H]3[C@H]2CO[C@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	2356585891	FOHDLKIPCXMQAD-LYARXQMPSA-N	460.479	3.340	0	1	JGAF	
C[C@@H](CC[C@@H](O)[C@H](C)CO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356630129	CPKBPCHJXMSTOE-VVIVFNBJSA-N	452.676	3.353	0	1	JGAF	
COC(=O)c1cc(Br)ccc1N(Cc1cc(OC)cc(OC)c1)S(C)(=O)=O	36383008	MGNINFWCZXUNLQ-UHFFFAOYSA-N	458.330	3.219	0	3	JGAF	
O=S1(=O)N[C@@H](Cc2ccccc2)COc2cc(N3CCN(Cc4ccccc4F)CC3)ccc21	95568321	ASKBJZWKJDDYEV-QFIPXVFZSA-N	481.593	3.430	0	3	JGAF	
COc1ccc(NC(=O)CN2[C@H]3CCC[C@@H]2C[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C3)cc1	263590327	OHGNYEANIDSCBZ-WKCHPHFGSA-N	497.592	3.475	0	3	JGAF	
N=C(N)c1cccc(NC(=O)c2ccc3c(c2)CN(CCc2ccccc2)C(=O)[C@@H](CC(=O)O)N3)c1	13558909	ACRAUDAJHFBUBH-HSZRJFAPSA-N	485.544	3.063	0	1	JGAF	
COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)c1OC	25967538	ZQDGLGFKYPXUCU-OZXSUGGESA-N	487.600	3.470	0	1	JGAF	
CNC(=O)c1cn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(N4CCN(C)CC4)c3)nc1-2	64539350	MRLPFDAKEJSGRI-UHFFFAOYSA-N	459.598	3.171	0	1	JGAF	
COc1cc2[nH]c([S@](=O)Cc3nccc(OC)c3OC)nc2cc1NC(=O)c1ccco1	72170675	DBMXVVGQPBSBJS-YTTGMZPUSA-N	456.480	3.137	0	1	JGAF	
CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(F)cccc3F)CCC(F)(F)CC2)CC1	72318734	FGMUHFCARDYHEJ-UHFFFAOYSA-N	479.540	3.000	0	1	JGAF	
CCCOCCn1c(=O)nc(NC2CCC(O)CC2)c2cnc(-c3ccc(OC)nc3)cc21	73158602	DIKWUZAOOTTXDI-UHFFFAOYSA-N	453.543	3.004	0	1	JGAF	
CCN1CCN(c2nc(NCCc3cccc(OC)c3OC)c3cc(OC)c(OC)cc3n2)CC1	82131032	SWKWIKURFPPMPH-UHFFFAOYSA-N	481.597	3.461	0	1	JGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C(C)C	82235456	WRPLTOVHBUNMAT-TUACAJSNSA-N	486.657	3.139	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1ccc([S@](C)=O)c(=O)cc1[C@@H](NC(=O)[C@@H]1C[C@@H]1C)CC2	95552162	YAXNMFYYWVWURY-NRWXPEAXSA-N	471.575	3.237	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C	95679515	WIOJQMCBOOJWTC-RRQZXNHTSA-N	487.641	3.268	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccn1)[C@H](C)CO2	95688249	CVXZYPWLHKSGAR-KHCICDEESA-N	468.598	3.436	0	1	JGAF	
COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95701606	UJLXWLDNJMIWLT-MPCDZSKCSA-N	488.650	3.473	0	1	JGAF	
CCN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)C(=O)C1	96169724	VIQHJZFAJCNGFK-UHFFFAOYSA-N	490.589	3.212	0	1	JGAF	
COc1ccnc(-c2ccnc(Nc3ccc4c(c3)cc(C(=O)N3CCN(C)CC3)n4C)n2)c1	144186748	FCKQJRRGSRIJBW-UHFFFAOYSA-N	457.538	3.170	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1CC[C@@H](N)C(F)(F)CO1	205642550	JKUXCFUYTFUWHB-QWHCGFSZSA-N	484.479	3.470	0	1	JGAF	
C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(Br)cc2)no1	221666594	QJFYKXSETKYZJA-JTNHKYCSSA-N	475.303	3.168	0	1	JGAF	
N[C@@H]1[C@H](OCc2ccccc2)O[C@H](COC(=O)Nc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1N	253688304	NTQJVHGLALEUBV-PUHDZGQXSA-N	477.561	3.417	0	1	JGAF	
CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1	586924829	BBGOQGRDTBRBKG-UHFFFAOYSA-N	451.298	3.243	0	1	JGAF	
CCOc1ccccc1S(=O)(=O)N1CC2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587607691	NIPASJZWUHCRLP-OAQYLSRUSA-N	467.499	3.196	0	1	JGAF	
Cc1nn(CCS(C)(=O)=O)c(C)c1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587607846	OCEHVMHSDGMIMU-NFBKMPQASA-N	456.520	3.127	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2S(=O)(=O)N2CCOCC2)N1	587841511	QWTVOHBXDMHOQH-RBZFPXEDSA-N	469.376	3.233	0	1	JGAF	
O=C(C1CC2(C1)c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N21)N1CCC2(C1)SCCS2	962669758	QHOKESVWXPPDBD-JOYOMSCZSA-N	483.659	3.347	0	1	JGAF	
C[C@@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccc(F)c(OC(F)(F)F)c2)no1	1772624051	NVQKTZLJBNQZPU-BREBYQMCSA-N	498.393	3.443	0	1	JGAF	
COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2	1772657499	PDLILZVDCPPKPB-QHCPKHFHSA-N	470.522	3.278	0	1	JGAF	
C(=C/c1ccccc1)\CN1CCN([C@H](c2nnnn2-c2ccc3c(c2)OCCO3)C2CC2)CC1	72134057	GQCTZPDRDMYTLZ-OGPASDKVSA-N	458.566	3.216	0	3	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](O)c1ccccc1	768419	DFMQXZJLEHLUOV-GMKZXUHWSA-N	491.613	3.453	0	1	JGAF	
O=C(NC1CCCC1)[C@@H](c1ccc(O)cc1)N(C[C@H]1CCCO1)C(=O)[C@@H]1COc2ccccc2O1	12467095	VEBVMASZCZIREK-IEZKXTBUSA-N	480.561	3.340	0	1	JGAF	
C[C@@H]1CC([C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cnc3ccccc3n2)C(N)=O)C[C@@H](C)O1	26269895	YHXAROOGSQTNGX-ILHJHNKGSA-N	490.604	3.027	0	1	JGAF	
Nc1ccc(C[C@@H](C(=O)O)c2cn(CC(=O)NC(c3ccccc3)c3ccccc3)cn2)cn1	35934924	URJJJWWMUNFNGO-OAQYLSRUSA-N	455.518	3.177	0	1	JGAF	
CC[C@@]1(OC(=O)[C@@H](C)n2cccn2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	40380754	FJNZMZADZGHAFW-WZQKQDCOSA-N	470.485	3.088	0	1	JGAF	
COc1cc2nc(Cl)nc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2cc1OC	40973334	AFDPFMXZQHFTJB-UHFFFAOYSA-N	462.959	3.120	0	1	JGAF	
CC(=O)Nc1cn2nc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)ccc2n1	43206665	FHOXICOTPQTJOQ-UHFFFAOYSA-N	460.878	3.343	0	1	JGAF	
O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc(F)cc1F	45358280	DFDWBKKKIUWMBT-UHFFFAOYSA-N	497.506	3.134	0	1	JGAF	
COc1cc2nc(NCCCNC(=O)c3cc(F)ccc3C)nc(NC[C@@H](C)O)c2cc1OC	82118676	GEXMSOJKEGXLPD-OAHLLOKOSA-N	471.533	3.119	0	1	JGAF	
CCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2	82182298	DQPMKFHRIJDNMT-LADGPHEKSA-N	485.625	3.449	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C	95691343	OBNHYLURRDQSSE-STSQHVNTSA-N	460.619	3.433	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(CC2CCCCC2)C[C@H]1C	95693396	DDFXZAACYDZOLE-IECBHUPTSA-N	495.686	3.444	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)NC1CCCC1	95701056	FLFOCUKVXIAPIR-PMAPCBKXSA-N	470.614	3.453	0	1	JGAF	
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)CC(=O)N2C	95771624	JPPAAAXZOZVWJV-GOSISDBHSA-N	479.629	3.485	0	1	JGAF	
CCCNC(=O)N1CCC2(CC1)CN(C(=O)CC1CC1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	95868408	FFLVSXIWHNGMON-OAQYLSRUSA-N	468.598	3.305	0	1	JGAF	
COc1ccc(CC[C@H]2CC[C@@H](CCc3ccc(OC)c(OC)c3)N2C[C@@H](O)CO)cc1OC	96269928	KBRGSNISCIMAKT-XPWALMASSA-N	473.610	3.473	0	1	JGAF	
Cc1cc(CN2CCC(N3C(=O)CC[C@@H]3C(=O)Nc3cc(C(=O)N(C)C)ccn3)CC2)ccc1Cl	116817273	HFIAMUNOIKFEAZ-JOCHJYFZSA-N	498.027	3.339	0	1	JGAF	
Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCC2(CCCO2)CC1	169285812	YGQSTYFNXQHCER-UHFFFAOYSA-N	450.539	3.323	0	1	JGAF	
NS(=O)(=O)c1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3)nc2-c2ccccc2)cc1	169353214	DMUXXIRZQVBKLT-UHFFFAOYSA-N	453.911	3.487	0	1	JGAF	
Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3ccccc3OCCCO)cc2)no1	169696200	NWMQIOZGEVKNNX-YADHBBJMSA-N	477.517	3.305	0	1	JGAF	
C[C@@H](c1ccc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1)N1CCOCC1	221113664	LBGWNJUYBIQASD-PXNSSMCTSA-N	474.544	3.490	0	1	JGAF	
COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)N4CC(O)C4)C(C)(C)C3)cc12	226060525	RRUJVLAWHSEHCI-UHFFFAOYSA-N	464.541	3.448	0	1	JGAF	
CCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1	299882874	QLBQARFSPIWZNL-ZRBLBEILSA-N	473.614	3.490	0	1	JGAF	
COc1ccc(CCCC(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H](C)CO)cc1OC	299884134	SNSWSRSQIXRJIU-WWPVKYPJSA-N	490.641	3.090	0	1	JGAF	
CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]31C)OC(=O)[C@H]2CNc1ccc(C)c(C)c1	299885006	UUMYPOJKEURJMU-PPEOBIORSA-N	487.593	3.163	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O	299885492	VOVPGZBASHUMPQ-MSNJVRRCSA-N	497.661	3.456	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2c1	586944375	PAJHISGICKVIOE-UHFFFAOYSA-N	490.632	3.063	0	1	JGAF	
COc1cc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c2cn1	587177480	ZCMCRPOHGPJVEC-TXEJJXNPSA-N	495.534	3.330	0	1	JGAF	
CN1Cc2c(C3=CCN(CC(=O)N4CC(O)C4)CC3(C)C)[nH]c3nccc(c23)-c2cc(F)ccc21	1772586985	ZYUCFKKZGIFVJJ-UHFFFAOYSA-N	475.568	3.247	0	1	JGAF	
CC(C)(C(=O)N1CCCCC1)c1ccc2c(c1)nc1n2CCN[C@@H]1Cc1ccc(C(=N)N)cc1	1772613939	LGVDAFBCFAMLNA-JOCHJYFZSA-N	458.610	3.497	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(N2C[C@H](O)[C@@H](O)C2)c(-c2cccnc2)c1	1772634368	TXRYJDJETFXTIP-SFTDATJTSA-N	459.424	3.441	0	1	JGAF	
FC1(F)CC[C@H](N=c2nc(-c3cccc(C(F)(F)F)n3)[nH]c(=NC3CN(c4ccccn4)C3)[nH]2)C1	1857653645	ZBGLZSWJEQJJBZ-ZDUSSCGKSA-N	492.456	3.092	0	1	JGAF	
CN1CC[C@@]23c4c5ccc(OC(=O)c6cccnc6)c4O[C@@H]2[C@@H](OC(=O)c2cccnc2)C=C[C@H]3[C@H]1C5	2356342845	HNDXBGYRMHRUFN-RPUFGYRISA-N	495.535	3.366	0	1	JGAF	
CC1=C(C(=O)N2CCCCCC2)C[C@H](CC(=O)NCCCN(C)C)C(=O)N1Cc1ccccc1	199365195	YGMJPHIMOGHPTN-HSZRJFAPSA-N	468.642	3.170	0	3	JGAF	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	4044487	KGFFMXSFBIXSDB-WZFNVOLPSA-N	499.608	3.393	0	1	JGAF	
CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1	4154528	GVRQNRIJASSYRI-KIFXHHALSA-N	465.550	3.361	0	1	JGAF	
CCO/C(O)=C1\C(COCCNC(C)=O)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	27652694	PVOSHYLYSXOEDO-QGWGWZPUSA-N	450.919	3.284	0	1	JGAF	
NC(=O)N1CCC[C@H](CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1	27989933	ZFMMYZMTTNRMCF-CJAUYULYSA-N	482.028	3.248	0	1	JGAF	
CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1	32138427	ZRQUDSBJTGSMDK-SBSZNAOQSA-N	486.469	3.271	0	1	JGAF	
COC(=O)CCC(=O)O[C@H](C)C[C@@H]1CC[C@H]([C@@H](C)Cn2cc(-c3cccc(NC(C)=O)c3)nn2)O1	64539392	DSFDJNCRHRERNO-FOHILQBSSA-N	486.569	3.362	0	1	JGAF	
O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@H](O)CN1c1nc(-c2cc(F)c(Cl)cc2Cl)cs1	82194353	SXQQYJPUHCRQNE-DINDLPBHSA-N	460.358	3.491	0	1	JGAF	
N[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccc(F)c(F)c1	88260755	WWYHQDLTSUNFEO-REWPJTCUSA-N	450.551	3.273	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCCCC1)CC31CN(C(=O)c2ccncc2)C1	95664408	ILXLWUZUDSKDKZ-HSZRJFAPSA-N	488.588	3.421	0	1	JGAF	
O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1	95795882	UOPCWUZGXYLQPD-AKFKNWHVSA-N	464.472	3.230	0	1	JGAF	
O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@@H]1CN1C(=O)[C@H]2CCCC[C@H]2C1=O	95872179	QHMKMDHYRMSXBC-TWGBQZSLSA-N	452.551	3.179	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cc(F)cc(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21	95888488	RHORCFGZVVYMBQ-XKGZKEIXSA-N	460.433	3.072	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N3CCCCC3)O[C@@H]1CO2	95892633	YTFXFDJNYFPGTN-KAGYGMCKSA-N	457.571	3.208	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccn1	95901370	NEIYJWUOHWDBGR-DFICYWPVSA-N	494.592	3.237	0	1	JGAF	
Cc1c(C(=O)[C@@H]2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)cnn1-c1ccccc1	100270690	IAKDJAAWLQFXMV-PKTZIBPZSA-N	451.486	3.122	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](O)CC(F)(F)C1	169699422	DGYVAUTULPBPFI-JTQLQIEISA-N	484.479	3.253	0	1	JGAF	
CCCC(=O)c1c(O)c(C[C@@H]2C(=O)[C@@H](C(=O)CCC)C(=O)C(C)(C)C2=O)c(O)c(C)c1OC	169719656	WDDNPTMYLHEXHB-RDTXWAMCSA-N	460.523	3.289	0	1	JGAF	
COc1cnc(C(=O)Nc2cc(F)c(Cl)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)cn1	223559118	PCFLHPOLXMMRAD-SJCJKPOMSA-N	461.803	3.411	0	1	JGAF	
CN1CCN(CC(=O)N[C@@H]2C[C@@]3(N(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1	299806925	JMAOZDWVBBGYDL-HEGFWCLJSA-N	460.666	3.400	0	1	JGAF	
O=C(N[C@@H](CCc1ccccc1)C(=O)N1C[C@H]2ON=C(Br)[C@H]2C1)OCc1ccccc1	473154081	DYZKUJQDMQVMLX-SLFFLAALSA-N	486.366	3.480	0	1	JGAF	
CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(S(=O)(=O)N(CC)CC)ccc3[nH]2)cc1	586940188	WVLPYNVTHVDPOQ-OAHLLOKOSA-N	464.613	3.337	0	1	JGAF	
Cc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4[C@@]34CC(=O)c3cc(C)cc(N)c3O4)OC2=O)cc1	587400886	RMVOUKRUQRKSII-LWDBSWEGSA-N	480.517	3.493	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(CN1C(=O)c3ccccc3C1=O)CC2=O	587475992	NYGQZSLMRVQODY-VWLOTQADSA-N	451.475	3.298	0	1	JGAF	
COC(=O)[C@H]1C[C@]2(CN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587584667	ADJDOJAYQXXSSY-HGDBAGAISA-N	455.463	3.275	0	1	JGAF	
O=C(c1ccc2nc(-c3cc(OCc4ccccc4)ccc3O)[nH]c2c1)N1CCN(CCO)CC1	587782835	QRPOPDGLLDMKLU-UHFFFAOYSA-N	472.545	3.265	0	1	JGAF	
COc1ccc2cccc(CCNS(=O)(=O)c3ccc(OC)c(N4CCN(C)CC4)c3)c2c1	653726394	PRFXDHWSXMLZQY-UHFFFAOYSA-N	469.607	3.130	0	1	JGAF	
CCCc1ccc([C@]2(c3ccccc3OC(C)=O)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963225106	TYRRGQDIYWVKEZ-MOMDTQCHSA-N	498.583	3.337	0	1	JGAF	
COCCN1C(=O)[C@]2(N[C@@H](C)Cc3c(OC)ccc(OC)c32)c2cc(Br)ccc21	963637583	SVDPZXPKHBBQOJ-XMHCIUCPSA-N	461.356	3.237	0	1	JGAF	
N[C@]12C[C@H]1CN(c1ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc1-c1cncnc1)C2	1772590003	FKRMOWHTDVONPW-BTYIYWSLSA-N	472.883	3.496	0	1	JGAF	
CC[C@@H](CO)N=c1[nH]c(Oc2c(F)c(F)c(F)c(F)c2F)nc(=NCc2cccc(F)c2)[nH]1	1857653082	NIWUNXWSXNGWTI-NSHDSACASA-N	473.377	3.137	0	1	JGAF	
CCCSc1nc(Cl)c2c(n1)N(Cc1ccccc1)[C@@H](C(=O)NCCCN1CCOCC1)N2	1857745453	XEQQJYRKZCSWTJ-NRFANRHFSA-N	491.061	3.229	0	1	JGAF	
CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1	3348928	VMSXMSXUFVSQFN-SFHVURJKSA-N	484.546	3.260	0	3	JGAF	
O=C(NCc1cccnc1)c1cc([C@H]2CCCCN2S(=O)(=O)c2cccc3cccnc23)on1	61908431	YFCOHWYZAHTTCG-HXUWFJFHSA-N	477.546	3.464	0	3	JGAF	
O=C(NC1CCCC1)[C@@H]1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1F)c1ccccc1	198919288	SLOVXDLIBHJONS-UNMCSNQZSA-N	491.560	3.034	0	3	JGAF	
COC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21	19236997	GRSNZIXTAIBHDL-APSVEGKFSA-N	498.535	3.328	0	1	JGAF	
CNC(=O)c1cc(CNC(=O)c2ccc(OP(=O)(O)O)cc2)ccc1OCC1CCCCC1	26173498	JQDLIUWVBJSBOB-UHFFFAOYSA-N	476.466	3.407	0	1	JGAF	
CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)n1	28457567	VDAPFBDQBYNHIJ-JOCHJYFZSA-N	478.501	3.263	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3csc4ccccc34)[C@H]21)C(C)(C)C	40860881	VSALGTVNPILLCS-PNIWUYDQSA-N	484.666	3.149	0	1	JGAF	
C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)C3CCC3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43553524	UGLJPRIMIFBXED-DORZFYORSA-N	475.655	3.332	0	1	JGAF	biogenic
OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccn5)CC4)c3n2)c1	45337719	FTMXCPSPLOHTFQ-UHFFFAOYSA-N	485.592	3.054	0	1	JGAF	
COc1ccc(CNCc2cc(S(N)(=O)=O)cnc2Sc2ccc(F)c(F)c2)cc1	49114465	ZCPIQKOKNVQSDL-UHFFFAOYSA-N	451.520	3.457	0	1	JGAF	
O=C(N[C@@H]1CCN(C[C@@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1)C1CCCCC1	58506621	KKUBNYUYWBZFJR-JWQCQUIFSA-N	499.677	3.009	0	1	JGAF	
CCCCNC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)Cc1ccccc1OC	82214052	UIIBOHWFOZKQGB-DHIUTWEWSA-N	454.567	3.349	0	1	JGAF	
Cc1n[nH]c(C)c1-c1cccc(-c2cnc(N)c(C(=O)NC3[C@H]4CC5C[C@@H]3CC(O)(C5)C4)n2)c1	84634499	HTGPODWEWOKZEB-YKTKHOHYSA-N	458.566	3.402	0	1	JGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	95593010	SQIBVAVXYSKQBW-FZFRBNDOSA-N	467.532	3.328	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CCN(CC2CCCCC2)CC1	95666568	VEYLJGLAXXWGRV-QFIPXVFZSA-N	475.655	3.399	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CCC(F)(F)F)[C@H](C)CO2	95687323	AKBYTIUDSKOAFY-YRNRMSPPSA-N	489.535	3.030	0	1	JGAF	
CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H]1C	95691421	YETRFLOTOCCFGD-IECBHUPTSA-N	475.630	3.268	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)c2cccnc2)C[C@@H]1C	95693684	DILHJWACXDWAEF-XFAGBWLFSA-N	494.592	3.077	0	1	JGAF	
O=C(c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)c1)N1CCN2CCC[C@H]2C1	113734095	RYXLBQVNMNCNOZ-SFHVURJKSA-N	453.486	3.426	0	1	JGAF	
O=C(Nc1nc2ccc(Cl)cc2[nH]1)N1CCC(F)(c2ncc([C@@H](O)CO)cc2F)CC1	141069861	PTIKJUYDRZMMER-INIZCTEOSA-N	451.861	3.269	0	1	JGAF	
COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ncccc3S2(=O)=O)cnc1OC	141996744	SUQZCEUKWPKXEE-UHFFFAOYSA-N	480.424	3.247	0	1	JGAF	
CCOC(=O)[C@@H]1[C@H](c2ccc(C)cc2)N(N=O)[C@@H](c2ccc(C)cc2)[C@H](C(=O)OCC)S1(=O)=O	169306010	QKPWVFBYPJDGJQ-MYGLTJDJSA-N	488.562	3.361	0	1	JGAF	
O=C(Nc1ccc(F)c(F)c1C(=O)N1CCC1)c1nc(C2CC2)cnc1Nc1cncnc1	169701928	DTMAFEPYFLKNNQ-UHFFFAOYSA-N	451.437	3.264	0	1	JGAF	
COC(=O)c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)cnn1C	219140859	VVSACFXEPFHXMQ-QGZVFWFLSA-N	453.930	3.321	0	1	JGAF	
COc1ccccc1N1CCN(C[C@@H]2COC3(CCN(C(=O)Nc4ccccc4)CC3)O2)CC1	299832237	FNKLENUNYYYGFY-JOCHJYFZSA-N	466.582	3.257	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(CCC(=O)O)c1cc(F)ccc12	587730414	IRRLQOCYLUAHHR-FVINQWEUSA-N	451.267	3.326	0	1	JGAF	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587846209	UKGJXGUORTXKPG-GFGOEQTCSA-N	456.381	3.385	0	1	JGAF	
COc1ccc2c(c1OC)[C@](C)(C1=CC(=O)N(c3nn(C(C)=O)c4ccccc34)C1=O)N(C)[C@@H](C)C2	962622826	CLTHEELQNBBFGK-QZXCRCNTSA-N	488.544	3.305	0	1	JGAF	
CCOC(=O)CCCC[C@]1(CC)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963731812	PNUDRPZEGVQFGA-QONNDPFASA-N	496.604	3.447	0	1	JGAF	
CCOP(=O)(OCC)[C@H]1C[C@@H](Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)ON1C	1772630561	DZXWVEFEOJISCG-UGKGYDQZSA-N	487.493	3.439	0	1	JGAF	
CC1(C)Cc2c(sc(NC(=O)c3ccccc3NS(C)(=O)=O)c2C(N)=O)C(C)(C)O1	1772639740	NVEJOBFLXKNKQG-UHFFFAOYSA-N	451.570	3.057	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)C(=C(O)OCC)[C@H]1C(=O)OCC(=O)N1CCCC[C@H]1CC	1857622303	NEYCXMCONNGZAL-OXQOHEQNSA-N	450.532	3.055	0	1	JGAF	
CN(C[C@H]1Cc2c(cccc2N2CCN(c3ncccn3)CC2)CN1)[C@H]1CCCc2cccnc21	1857631396	SBWDNXAOTCMVAA-BVAGGSTKSA-N	469.637	3.222	0	1	JGAF	
CCCS(=O)(=O)N[C@@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@@]21CCC(=O)NCc1cccnc1	2356750942	CRZZOTBLVSFMIE-KZTDQWPFSA-N	465.660	3.143	0	1	JGAF	
COc1ccc(NC(=O)c2cc([C@@H]3CCCCN3S(=O)(=O)Cc3ccccc3)on2)cn1	61898651	CXPPZDGLUFHGEV-IBGZPJMESA-N	456.524	3.388	0	3	JGAF	
CCOCc1nc2c(OC)c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc(OC)c2[nH]1	1658053	SMFACUVFCSDDLD-UHFFFAOYSA-N	450.543	3.412	0	1	JGAF	
CC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21	2488014	KXDWOVGLBFZSOX-IFMALSPDSA-N	471.598	3.059	0	1	JGAF	
CCOC(=O)[C@@H]1ON2O[C@H](O[C@@H]3CCCC3(c3ccccc3)c3ccccc3)C[C@H]3OC(=O)[C@@H]1[C@@H]32	6002019	HLZJVFBGLRFUNF-UNBXWCMQSA-N	479.529	3.292	0	1	JGAF	
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](Cc2cccs2)C(=O)O)cc1	13440866	MDUDWFHWRYKAHY-LJQANCHMSA-N	475.544	3.372	0	1	JGAF	
CC1(C)CN=C(c2cccc(Oc3cc(C(=O)O)cc(Oc4cc(C(=N)N)ccc4O)n3)c2)N1	13474071	DKSXNOFSIREOJY-UHFFFAOYSA-N	461.478	3.482	0	1	JGAF	
O=C(O)C[C@H](NC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)c1cccc2ccccc12	26153600	LZTHDMALXSVMQZ-FQEVSTJZSA-N	478.574	3.245	0	1	JGAF	
CC(C)(C)c1cccc(Nc2nc(Nc3cccc(OCC(=O)NC[C@H](O)CO)c3)ncc2F)c1	34607998	ZQJGETXNXYGOOE-IBGZPJMESA-N	483.544	3.249	0	1	JGAF	
NC(=O)c1cccc([C@]2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1	40379892	BNIQGAKMYIPZLJ-XMMPIXPASA-N	484.394	3.135	0	1	JGAF	
O=C(/N=c1\sc(CO)cn1-c1ccc2c(c1)OC(F)(F)C(F)(F)O2)N1CC[C@H](F)C1	43206023	PSGWDGFLBBLION-RHEXPIHBSA-N	451.373	3.052	0	1	JGAF	
CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@]3(CCNC3=O)C2)CC1	84669019	DWNZWIZWHMBJCI-VWLOTQADSA-N	483.638	3.249	0	1	JGAF	
CC[C@H]1OC(=O)[C@@H](OC)C[C@H]2C=C[C@@H]3[C@H]4[C@H](O)[C@@H](C)[C@@H](OC(=O)c5ccc[nH]5)[C@@H]3O[C@@]24/C(C)=C/[C@H]1C	85546174	URZYTTZFJXYNJG-YSPLKRSPSA-N	499.604	3.430	0	1	JGAF	
C[C@@H]1CN(C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@@]1(C)c1cccc(O)c1	89465149	BASSZBBHUWOXEB-VBPDJVGSSA-N	496.604	3.285	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(C(=O)CC2CC2)C[C@H]1C	95687652	DGXDTKSMQYRTQH-STSQHVNTSA-N	488.629	3.349	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95725957	IKRCBGVJLYAPGL-NDFOOXLDSA-N	490.597	3.400	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(Cc5cncnc5)C[C@@H]34)cc2)cc1	95874309	MULZIUIXBZGUPL-HZFUHODCSA-N	485.632	3.270	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Cc4cccs4)cc3C(=O)N2C)O1	95891605	OTQDEBLEGXOUAD-RBDMOPTHSA-N	485.606	3.226	0	1	JGAF	
CC(=O)O[C@@H]1OC(=O)C=C1[C@H](O)C[C@@H]1[C@@](O)(CO)CC[C@@H]2[C@@]1(C)CC[C@@H]1C(C)(C)CCC[C@@]21C	100784083	QNZZHRCSGTYEAW-OTFMEMKISA-N	478.626	3.492	0	1	JGAF	endogenous,in-man
CCc1cc(-c2noc(-c3cnc(CC(C)C)c(C)c3)n2)cc(C)c1OC[C@H](O)CNC(=O)CO	103241768	ZKGCZXRNKCZZPF-OAQYLSRUSA-N	482.581	3.025	0	1	JGAF	
Cc1c(Cc2cccc(NS(N)(=O)=O)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12	103283463	BQGFHEJQRYKXIY-UHFFFAOYSA-N	465.915	3.021	0	1	JGAF	
CC(C)[C@@H](O)CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	137571092	SOWQHVUKEGVMMG-NBEZVXPHSA-N	452.676	3.496	0	1	JGAF	
CC1(C)CNC(=O)c2cc3ccc(C(=O)Nc4cnc5c(cnn5C5CCOCC5)c4)nc3n2C1	147164966	ZISHPQSNRHWEJX-UHFFFAOYSA-N	473.537	3.154	0	1	JGAF	
COCCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC(C)C)ncc1Br	169705113	XHPSYKIDNQSFSH-UHFFFAOYSA-N	494.390	3.301	0	1	JGAF	
Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2Cl)[C@@H](N)CC3)cn1	199978760	JYDWRISVSQGHIN-GGAORHGYSA-N	475.014	3.031	0	1	JGAF	
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(C4CCOCC4)nc3n2)cc1CO	205172706	SSTJSROOZICEBQ-INIZCTEOSA-N	450.539	3.312	0	1	JGAF	
COCCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCNCC1	218105980	PBYKDTVBNNMWRF-UHFFFAOYSA-N	496.637	3.078	0	1	JGAF	
Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=S)OC3(C)CC3)CC2)c1F	299829495	JZQFBLJEGDTXMG-UHFFFAOYSA-N	496.586	3.212	0	1	JGAF	
C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1	299874271	BCHVLUHHMDZIJY-JEWAVWJGSA-N	473.961	3.472	0	1	JGAF	
CNS(=O)(=O)c1cc(-c2nc3cc(Br)c(OC(F)(F)F)cc3[nH]2)n(C)c1	586947409	NOIAMBCNACYXJQ-UHFFFAOYSA-N	453.240	3.138	0	1	JGAF	
CN(C)CCCNS(=O)(=O)c1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587605178	BJBYEABQUOPKEF-OZXSUGGESA-N	496.585	3.499	0	1	JGAF	
CS(=O)(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(N2CCOCC2)c1	587605418	CKYHNYAFJHEUFV-DHLKQENFSA-N	481.526	3.335	0	1	JGAF	
CS(=O)(=O)c1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1N1CCOCC1	587605708	DXIDHUAEPAMMRF-WIOPSUGQSA-N	481.526	3.335	0	1	JGAF	
COc1ccccc1-n1c(O)nc2c(C(N)=O)nc(-c3ccc(Br)c(F)c3)nc21	1857541310	PEHGEDAYIAYBFT-UHFFFAOYSA-N	458.247	3.197	0	1	JGAF	
NC(=O)c1c(NC(=O)c2ccncn2)sc2c1CCN(C(=S)Nc1ccccc1Cl)C2	1857576091	AKQZGHMVTUJLJJ-UHFFFAOYSA-N	472.983	3.298	0	1	JGAF	
COCC(=O)N1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)[C@H](C)C1	1857606192	PMMIOXVZKGJIMH-OAHLLOKOSA-N	458.946	3.355	0	1	JGAF	
CN[C@H](CC(C)C)C(=O)N[C@@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@H]2C1	2356825289	HRLFVPNFSNZXHU-NSISKUIASA-N	454.596	3.091	0	1	JGAF	
Cc1ccc2c(c1)NC(=O)[C@@H](CC(=O)NCCCN1CCN(c3cc(Cl)ccc3C)CC1)O2	6530945	WIJAIGBXTRXSJU-HSZRJFAPSA-N	471.001	3.375	0	3	JGAF	
Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(Cl)cc2Cl)c1	61928943	AKCBTZNXAXCXEP-HXUWFJFHSA-N	473.353	3.480	0	3	JGAF	
Cc1ccc(CNC(=O)c2c[nH]c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)cc1	6296556	RPKXFKCPCIWPII-UHFFFAOYSA-N	453.564	3.187	0	1	JGAF	
COc1ccccc1N1CCN(CCC(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2)CC1	29123438	QPKHVVGQRZCCJZ-UHFFFAOYSA-N	497.599	3.223	0	1	JGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC4(CC3)OCCCO4)cc2)cc1	29568719	WKYNDNVMBNENDU-JOCHJYFZSA-N	475.563	3.417	0	1	JGAF	
CC(=O)OC[C@@]1(C)CCC[C@]2(COC(C)=O)C3=C(C[C@@H](OC(=O)c4ccccc4)[C@H]12)C(=O)OC3	33799147	ISPOIRCRAAHBEV-QMWXCIFZSA-N	470.518	3.388	0	1	JGAF	
C[C@@H]1C[C@H]2[C@H]3CCC4=Cc5c(cnn5-c5ccnc(F)c5)C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	34867418	QFXMZPMETHFAKP-SKYGLNNFSA-N	495.595	3.098	0	1	JGAF	
COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5ccccc5[nH]c4=O)CC3)c2c1	45195382	WITXFKJZLNCLIO-SANMLTNESA-N	458.562	3.373	0	1	JGAF	
CCCCN(CCCC)CCNC(=O)[C@H](C)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82083272	NJBLPZDLCWEFCW-KRWDZBQOSA-N	458.559	3.207	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)CC(C)C	82196851	WYKANLZKZDJSEW-GSDHBNRESA-N	496.648	3.380	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1	82207870	FSEUJIDOJNKHPO-LUKWVAJMSA-N	490.641	3.232	0	1	JGAF	
O=C(O)c1cccc(CNc2c3n(c(=O)n(Cc4ccsc4)c2=O)[C@@H](c2ccccc2)CN3)c1	82209410	QRWSAXUHKBMVIA-HXUWFJFHSA-N	474.542	3.445	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C	95679599	QLLXIIGSIJZOMW-PNCHPQGNSA-N	488.629	3.349	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)c2ccccc2)C[C@H]1C	95688355	GLPQOGXKNQYMAV-QZTZHPFYSA-N	467.566	3.291	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CCOCC1)CC31CN(Cc2nccs2)C1	95867828	QXKOWBVDLONRKX-JOCHJYFZSA-N	482.650	3.173	0	1	JGAF	
CC(C)N1CC2(CN(Cc3ccccn3)C2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O	95872324	NTGQHTODLTZIMV-UHFFFAOYSA-N	457.534	3.227	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCOCC2)[C@@H](CO)N3)c1	95877874	MQTHPSMBBORNSM-GPUOULLFSA-N	463.578	3.158	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccccn2)[C@H](CO)N3)cc1	95878575	BSBONAPVJHLLPZ-OPXMRZJTSA-N	456.546	3.440	0	1	JGAF	
OC[C@H]1CCCN(c2ncc(Br)c(OC3CN(c4ccc5ccccc5n4)C3)n2)C1	96168766	AQVAKXMHMFTLJY-HNNXBMFYSA-N	470.371	3.264	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(Cc2ccccc2OC)[C@@H](C(=O)N2CCCCC2)[C@@H]1CO	100139030	RYXRRZNRJPKHQI-JMFYIHECSA-N	477.605	3.066	0	1	JGAF	
CN1CCC(O[C@@H](C(=O)Nc2ncc(F)s2)c2ccc(S(=O)(=O)C3CC3)cc2)CC1	220901239	JXZNXEIFUBBDLS-GOSISDBHSA-N	453.561	3.009	0	1	JGAF	
Cc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)COCC=CCCNC2=O	254086163	GBBLFQQTZWGDGP-IZZNHLLZSA-N	479.621	3.074	0	1	JGAF	
COCCCCN1C[C@@H]2C[C@H]1CN2C(=O)c1cc2c(cc1C)nc(O)c1cnn(C3CCOCC3)c12	261135341	LXSNSAWUYVNRPM-PMACEKPBSA-N	493.608	3.275	0	1	JGAF	
C[C@H]1C[C@]2(Cc3ccc(-c4cncnc4)cc3[C@@]23NC(=N)N(CC(C)(C)F)C3=O)C[C@@H](C)[C@@H]1O	473198688	UPTWHSROTCVEQO-XXLLBGKQSA-N	465.573	3.423	0	1	JGAF	
CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1	587584365	XDMGBEJSBZWLOB-SWDVRCMSSA-N	482.533	3.486	0	1	JGAF	
COc1ccc(C[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1S(N)(=O)=O	587605282	CDODRKAMUMZTCO-NZQKXSOJSA-N	455.488	3.011	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)C3CCN(S(C)(=O)=O)CC3)c(=O)c3ccccc23)cc1OCC	587670222	QGZXNTWDGADVLC-UHFFFAOYSA-N	499.589	3.173	0	1	JGAF	
COC(=O)[C@]1(O)Cc2cc(Cl)ccc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587692176	AKQXOQRJMSPCJV-WPYVFCFSSA-N	454.723	3.480	0	1	JGAF	
CCOC(=O)C(=O)C[C@]1(c2ccccc2F)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21	962660206	GKCVYHXXHPHKHU-IZZNHLLZSA-N	464.493	3.238	0	1	JGAF	
CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CC4)c4c(N)ncnn34)c2)C(=O)C1(C)C	1772642038	OMLDLYZJTZFVBC-UHFFFAOYSA-N	484.564	3.151	0	1	JGAF	
CCCCCC[C@H](CCCCCCCCCCC(=O)OC)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1857562965	OCHCZOJTXFITAC-BIKTWNJESA-N	476.651	3.216	0	1	JGAF	
CCS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1	1857653431	LIQGWXWAFDWKDV-UHFFFAOYSA-N	476.002	3.080	0	1	JGAF	
COc1cc(CC[C@@H](O)C[C@H](O)CCc2ccc(O)c(OC3CCCC3)c2)cc(OCO)c1O	2356358194	YFLNSXUCASDJPF-WOJBJXKFSA-N	476.566	3.434	0	1	JGAF	
CC(=CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)O[C@](C)(CO)C=C3)CO	2356419239	KUZOHQFKZOINRC-VWLOTQADSA-N	452.459	3.215	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccncc1	61922700	AFRNSCQDZLFFKD-IUKKYPGJSA-N	464.566	3.036	0	3	JGAF	
COc1cc2c(cc1OC)[C@@H](C(=O)NCCN(C)C)[C@@H](c1ccc(SC)cc1)N(C)C2=O	8661282	BROCBCAKVRHNNM-FGZHOGPDSA-N	457.596	3.014	0	1	JGAF	
Cc1ccc(C(=O)O[C@@H]2C=C3CCN(C)[C@@H]3[C@@H](c3cc4c(cc3C(=O)O)OCO4)C2)c(C)n1	13403503	BGPMTWQOWOKVCL-HFXUHXBXSA-N	450.491	3.469	0	1	JGAF	biogenic
O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1	13797795	UOAOZROEXYBQHF-JOCHJYFZSA-N	469.490	3.174	0	1	JGAF	
COc1cc([C@H]2Oc3cc(-c4oc5cc(O)ccc5c(=O)c4O)ccc3O[C@@H]2CO)ccc1O	26653178	RNEBFSLHJFKBJO-ZJSXRUAMSA-N	464.426	3.459	0	1	JGAF	
CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2c(=O)c3ccccc3n(CC)c2=O)CC1	27987517	XIKMFMGTXBIMCC-UHFFFAOYSA-N	492.620	3.107	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1)[C@@H]1CC[C@H]31	28771547	ZEIXKQRXYSHDPA-QRIFJYOESA-N	488.554	3.446	0	1	JGAF	
N=C(N)NCCC[C@@H](C(N)=O)N(Cc1ccccc1)Cc1cc(-c2ccccc2Cl)on1	29559532	CFRQLJSMLUMZET-FQEVSTJZSA-N	454.962	3.114	0	1	JGAF	
CCOC(=O)[C@@H](Cc1ccc(OC(=O)c2ccc(OC)cc2OC)cc1)NC(=O)C(F)(F)F	31905561	RHPRZCIGEXIAFY-QGZVFWFLSA-N	469.412	3.076	0	1	JGAF	
CCCc1c(OC[C@H](O)COc2ccc3c(=O)cc(C(=O)O)oc3c2)ccc(C(C)=O)c1O	39213241	CRKRSRJODGCUCD-CQSZACIVSA-N	456.447	3.171	0	1	JGAF	
CS(=O)(=O)c1cccc(Nc2nccc(N(CCO)c3c(Cl)ccc4c3OCO4)n2)c1	64512110	VWLBBUUEBWHUIC-UHFFFAOYSA-N	462.915	3.136	0	1	JGAF	
COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@]23CCC(=O)N(CC2CC2)C3=N1	66129427	YVPBHKDBDXZUBJ-ABYGYWHVSA-N	499.567	3.358	0	1	JGAF	
CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cc(C)cc2C1=O	82167062	RBEZKJOORKQLTE-KDLSMAQYSA-N	498.668	3.431	0	1	JGAF	
CCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC	82198971	TTXJLQHULWHIGV-RMZNPGBWSA-N	462.587	3.428	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(Cc2cncnc2)C[C@@H]1C	95686958	IRNPCFDVIGIBFB-AXHZCLLHSA-N	498.628	3.013	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@@H](C)NC[C@H]1C	95693037	RYHWAKGNXXOPFN-ARGWCVDVSA-N	459.547	3.029	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@@H]1C	95693205	FNBLPFIHIJQMKK-YZZKKUAISA-N	488.629	3.349	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccccn1)CC31CCN(C(=O)C2CC2)CC1	95793652	GVLOLIMUWALMEQ-JOCHJYFZSA-N	474.561	3.031	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)Nc3ccccc3)cc2CC1=O	95826173	VPMPLFBICILMPX-IEGUWTFLSA-N	454.571	3.041	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccncc1)CC31CCN(C(=O)CC2CC2)CC1	95868622	JPVAEGJDUDITHL-HSZRJFAPSA-N	488.588	3.421	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1	95888673	KWUJGHWBESEPAX-CZTZKLFOSA-N	457.571	3.112	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N[C@H](C)c3ccccc3)O[C@H]1CO2	95892957	YBRLGVDHYMUGPQ-NKXAJQEDSA-N	494.592	3.476	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccc(F)c1	95900837	OGUMJARTEHRGNP-DFICYWPVSA-N	491.519	3.174	0	1	JGAF	
OC[C@@H]1CCCN(c2ncc(Br)c(OC3CN(c4ccc5ccccc5n4)C3)n2)C1	96168767	AQVAKXMHMFTLJY-OAHLLOKOSA-N	470.371	3.264	0	1	JGAF	
CCN1CCN(Cc2ccc(NC(=O)c3ccc(-c4cc(C)c[n+]([O-])c4C)c4nccnc34)nc2)CC1	96173415	APJZMFNAOIMYLP-UHFFFAOYSA-N	497.603	3.332	0	1	JGAF	
O=C(Cn1c2c(c3cc(Br)ccc31)CC[C@@H](C(=O)O)C2)N[C@H](Cc1ccccc1)C(=O)O	98208314	VVKCJZLVMZAHBK-DNVCBOLYSA-N	499.361	3.405	0	1	JGAF	in-vitro
Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)C[C@H]5C[C@@H]6CC[C@@H]5C6)CC4)c(F)c3)C(=O)O2)nn1	101809909	MLKCEMFAEYMVSN-VMBXEPDQSA-N	496.587	3.226	0	1	JGAF	
CCc1nc2ccn(C(=O)N(C)C)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	103186187	DPEABJVYRKFMOR-UHFFFAOYSA-N	468.521	3.186	0	1	JGAF	
CCC[C@H](OC(=O)CCCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O	103225179	NRTPOPUBIXKIJN-VIFPVBQESA-N	457.071	3.129	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C	104559626	ZEAYBKAIHWPBGY-TZRRMPRUSA-N	474.642	3.327	0	1	JGAF	
COc1cc(-n2cnn3nc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@@H](O)C1CC1	118789053	DXLNSICNAKMOOX-HXUWFJFHSA-N	452.898	3.359	0	1	JGAF	
O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1	147712932	XYOCQKZCBWVHNF-GRGXKFILSA-N	457.615	3.419	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1C(=O)OCC(=O)N[C@@H](C)c1ccccc1	169305409	DCGYPZVVLZQZKO-RVSZPEPXSA-N	458.511	3.141	0	1	JGAF	
COc1cc(C)cc2cc(-c3c(CN4CCNC(=O)C4)c(Cl)n4ncnc(N)c34)sc12	205983855	KXKRDLMFFZNYPD-UHFFFAOYSA-N	456.959	3.095	0	1	JGAF	
Nc1ncnc(N2CCN([C@@H](CN3CCC3)c3ccc(Cl)c(Cl)c3)CC2)c1-c1cn[nH]c1	218697775	QZBZINLUZLQNLE-IBGZPJMESA-N	473.412	3.325	0	1	JGAF	
COCCN(C)Cc1ccc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1	221031653	UQSXUAJQFXHPMG-IBGZPJMESA-N	462.533	3.175	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3c(F)cnc(Br)c3[nH]2)C(C)C)cc1	586932136	BBLHJMFDHFDWMR-OAHLLOKOSA-N	498.378	3.171	0	1	JGAF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(Cl)c2[nH]1	586939086	ZFZRXNNIPIJHPU-OAHLLOKOSA-N	462.380	3.324	0	1	JGAF	
COc1cc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2cc1OC	586944113	KYJXOADBUGQTBU-UHFFFAOYSA-N	492.985	3.191	0	1	JGAF	
O=C1CSC[C@H](c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)N1	587044546	XYZDLOJSNNBVAZ-OAHLLOKOSA-N	456.471	3.287	0	1	JGAF	
COC(=O)c1ccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2n1	587109549	YAMLRJZXDJYCPO-CQSZACIVSA-N	454.430	3.289	0	1	JGAF	
CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1	587218933	MNGLTMIAAXIALC-CYBMUJFWSA-N	460.922	3.460	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2ccc(OC)cc2OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587602150	WXNVDYGMTPZJMF-ATIYNZHBSA-N	478.453	3.399	0	1	JGAF	
CC[C@@H](Nc1ncnc2[nH]cnc12)C1=Nc2ccccc2S(=O)(=O)N1c1ccc(OC)c(OC)c1	1857543726	QVJGEVNXZYTWON-OAHLLOKOSA-N	493.549	3.500	0	1	JGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ncnc(N(C)C)n5)CC4)cc3n2)cc1Cl	1857582065	MKAQXTQBOLLIPK-UHFFFAOYSA-N	494.987	3.250	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)C(=O)[C@H](OC(=O)C(C)=CC)[C@]2(C)CC[C@@](O)(C(C)C)[C@H]12	2356509340	LYTPVRMVQVQYGM-YTRSWLMISA-N	450.572	3.270	0	1	JGAF	
CCC(=O)CC[C@H](C=C[C@@H]1[C@H](OC(C)=O)C[C@H](O)[C@@H]1CC=CCCCC(=O)O)OC(C)=O	2356815167	CPIJHEBONZDQHV-MHMIHQHRSA-N	452.544	3.364	0	1	JGAF	
CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]12	2563008	HNAUOWNXZCSLRO-VXEOITIQSA-N	472.534	3.483	0	1	JGAF	biogenic
CC(=O)Nc1cccc(N2CCN(CC3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)c1	13703879	MMOSXZZEPZECBR-UHFFFAOYSA-N	474.602	3.007	0	1	JGAF	
O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(Cc2ccc(-n3ccnc3)cc2)CC1	16978594	JPQRIZJUPVGDRV-UHFFFAOYSA-N	450.486	3.398	0	1	JGAF	
CC(C)C(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	40442041	CBLJYWUKVBRHTQ-APRWCAINSA-N	462.558	3.103	0	1	JGAF	
O[C@@](CN1CCN(Cc2ccc(Br)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F	40564376	BRECEMURHBZSLC-QFIPXVFZSA-N	492.368	3.024	0	1	JGAF	
COc1cc(S(=O)(=O)N2CCC(Oc3ccccc3Cl)CC2)c(OC)c2c1CCNCC2	40951263	ZPZQTMDWLGZTCJ-UHFFFAOYSA-N	481.014	3.278	0	1	JGAF	
COc1cc(N[C@H](C)CCCNC(=O)CN2C(=O)[C@H](C)NC23CCCCC3)c2ncccc2c1	45245178	IOUYUZCSYSJPSW-MOPGFXCFSA-N	467.614	3.421	0	1	JGAF	
C=CC(=O)N1CCC[C@@H](N(C)c2nc(Nc3ccc(N(C)C(=O)CC)cc3)nc3[nH]cnc23)C1	66104093	YECOQKGDBYGDTP-GOSISDBHSA-N	462.558	3.083	0	1	JGAF	
CC1(C)C(=O)NC(=O)N1C[C@@H](COc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)NC=O	66128800	DGGGSYAMHTUXLM-INIZCTEOSA-N	465.428	3.076	0	1	JGAF	
COc1cccc(CNC(=O)[C@@H]2CCCN(C(=O)c3coc(-c4ccc5c(c4)OCO5)n3)C2)c1OC	82081172	HRRQCYZLWHCPIY-GOSISDBHSA-N	493.516	3.256	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2F)N(C(=O)CP(=O)(OCC)OCC)C1	82198729	NTYXIZIWMPYKSM-AZUAARDMSA-N	472.494	3.494	0	1	JGAF	
CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C	82236545	UCGPMFCPODRVKB-HMFYCAOWSA-N	493.048	3.156	0	1	JGAF	
COc1cc([C@H]2Oc3ccc(/C=C\C(=O)NCCc4ccc(O)cc4)cc3O[C@@H]2CO)ccc1O	95592575	SUSRJKSSWXDFKP-GCHVKDGMSA-N	477.513	3.352	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccccc1F)CC31CN(C(=O)C2CC2)C1	95661568	WWUBFNSZAKEFGC-OAQYLSRUSA-N	478.524	3.387	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1cccc(F)c1)CC31CN(C(=O)CC2CC2)C1	95867538	ZPEKBTGYWQYABR-QFIPXVFZSA-N	477.536	3.385	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)C5CC5)C[C@@H]34)cc2)cc1	95875404	FCNLNHSJTRJKFE-KKUQBAQOSA-N	461.606	3.217	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F	95899583	WRVZUMDIINZFIJ-SGETVPIJSA-N	486.515	3.404	0	1	JGAF	
COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1CC[C@@]1(O)C(C)(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]21C	95909951	XAZRHSRSLHQJLN-WWMMLYPOSA-N	462.539	3.149	0	1	JGAF	biogenic,in-vitro
Fc1ccc(/C=C2\CN(CCN3CCOCC3)CC3=C2NC(=S)N[C@@H]3c2ccc(F)cc2)cc1	96282904	PPWUQMCSBGYBRD-NAENUDGNSA-N	482.600	3.469	0	1	JGAF	
CC(=O)c1ccc(N2C(=O)C[C@H]([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc3ccccc3)NC2=O)cc1	103297146	WBNSLOIHIDYPMS-PFKOEMKTSA-N	480.517	3.166	0	1	JGAF	
CN(C)S(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2	117337920	WWZMTETXZDYGGM-JOCHJYFZSA-N	464.031	3.424	0	1	JGAF	
NC1=N[C@@]2(c3cc(NC(=O)c4cnc(CF)cn4)ccc3F)CO[C@H](C(F)(F)F)[C@H]2CS1	168774835	XHNXAPUTQFTIOC-HNJNHCNJSA-N	473.427	3.172	0	1	JGAF	
O=S(=O)(N[C@@H]1[C@H]2CC[C@H]1Cc1cc(OCCN3CC[C@@H](O)C3)ccc1C2)c1ccc(Cl)s1	195079164	JVXYJXUPEYPPEF-MOKWFATOSA-N	497.082	3.319	0	1	JGAF	
CCN(Cc1ccccc1OC)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1	204964876	NDPOZSTXLVWCEX-UHFFFAOYSA-N	456.568	3.021	0	1	JGAF	
COc1ccc(Cl)c(Nc2nccnc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1	299820599	HCUPRUKVLZADNR-UHFFFAOYSA-N	490.973	3.359	0	1	JGAF	
CN(Cc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)S(=O)(=O)c1cccnc1	586928850	LUDMFRDIQGPROO-UHFFFAOYSA-N	465.251	3.440	0	1	JGAF	
COC(=O)c1ccc(Oc2ccc3nc(CN(C)S(=O)(=O)c4cccnc4)[nH]c3c2)cc1	586929081	QZLDPVQAKVKHDW-UHFFFAOYSA-N	452.492	3.358	0	1	JGAF	
CN1CCN(c2ccc3nc(CNS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c3c2)CC1	586942742	PWLJVLWRNJACJP-UHFFFAOYSA-N	478.622	3.012	0	1	JGAF	
CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ncc[nH]c-3n2)cc1	586949276	QQOGYWJARBIAJR-UHFFFAOYSA-N	455.496	3.188	0	1	JGAF	
Clc1ncc(I)c2nc(-c3nccnc3I)[nH]c12	587186917	ZYQQWBULXFWIBH-UHFFFAOYSA-N	483.438	3.278	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)CC(=O)O)cc2F)N1	587725086	NGSVXCSZNWHDAE-GIGQVBGESA-N	474.323	3.383	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)N(C)CC(=O)O)cc2)N1	587839489	HILMLHIKOONGEH-YUNKPMOVSA-N	485.375	3.091	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(=O)(=O)NCCCC(=O)O)cc2)N1	587839812	IPLPDVXQEXVYRE-ODXCJYRJSA-N	485.375	3.355	0	1	JGAF	
COC(=O)[C@@H]1CN(C)CC[C@@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1	963013023	HUVBNBWHQKQAQC-ZVOVDXHFSA-N	495.963	3.293	0	1	JGAF	
COC(=O)O[C@@H]1C=C2C(=CC(=O)OC2(C)C)[C@H](C)[C@@H]2C[C@]3(C)C(=O)O[C@@H]4O[C@H](C)C(=O)[C@H]([C@@H]43)[C@]21C	2356810493	AYGQFMUVXRQYLS-UMOCFVQPSA-N	488.533	3.112	0	1	JGAF	
COc1ccc([C@@H]2C[C@H](C(F)(F)F)N3NC(C(=O)N(C)Cc4cn(C)nc4C)=C(Cl)C3=N2)cc1	104007454	PDVBZVSPRRXPET-DLBZAZTESA-N	496.921	3.441	0	3	JGAF	
CN(C)c1ccc(C2=NO[C@@H](c3cccc4ccccc34)[C@H]2C(=O)NCCN2CCOCC2)cc1	769409	BSMHODGJVWNGSI-BDYUSTAISA-N	472.589	3.446	0	1	JGAF	
COc1ccc(CCN[C@H]2CC(C)(C)Oc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1OC	771297	IDHXXRLRQJWKMK-QHCPKHFHSA-N	497.636	3.200	0	1	JGAF	
CCN1c2ccccc2[C@H]([C@H](SC)S(=O)(=O)c2ccc(C)cc2)c2c1[nH]c(=O)n(C)c2=O	1628606	NWEOEWFCJMZXNX-PGRDOPGGSA-N	471.604	3.148	0	1	JGAF	
COc1c(I)c(OC)c2c(c1I)O[C@@H]1OCC[C@H]21	5722824	VHEQJWAVLIMVCO-KQDJYFMNSA-N	474.032	3.135	0	1	JGAF	
COc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)Nc5ccccc5)CC4)c3n2)cc1OC	13981859	VZJXWOKRAVRCSH-UHFFFAOYSA-N	486.536	3.040	0	1	JGAF	
O=C(NCCCN1CCOCC1)[C@@H]1CCCN(c2ncnc3c2sc2cccc(F)c23)C1	20415153	GZAAASWGWLGSMA-MRXNPFEDSA-N	457.575	3.039	0	1	JGAF	
CC(=O)O[C@H]1OCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2c(c1)N[C@H]1C=CC=C[C@@H]1S2	27208073	ICAMPLIGNURBFB-XXGAQAEPSA-N	485.606	3.006	0	1	JGAF	
O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O	40763043	RKLPXECQOCWBLZ-PMACEKPBSA-N	458.470	3.370	0	1	JGAF	
CCc1ccc(S(=O)(=O)N2[C@H]3CCC[C@@H]2[C@@H]2c4c(cc(OC)cc4OC)CCN2C3=O)cc1	58554847	UIEYFILNLTYGIJ-ZFGGDYGUSA-N	470.591	3.318	0	1	JGAF	
CCCCOC(=O)COC(=O)[C@H]1CCCN1C(=O)c1csc(-c2cc(OC)cc(OC)c2)n1	82085507	GLPNRESHQHMWSP-LJQANCHMSA-N	476.551	3.318	0	1	JGAF	
COc1cc2nc(NCCCN3CCN(C)CC3)nc(NCc3ccccc3)c2cc1OC	82126423	UJHMZXFBCBTHAY-UHFFFAOYSA-N	450.587	3.309	0	1	JGAF	
CCOC(=O)C[C@]1(c2ccccc2)Nn2c(nnc2-c2cc(OC)c(OC)c(OC)c2)S1	84713385	PUOHUHBQKQUSMY-QFIPXVFZSA-N	456.524	3.426	0	1	JGAF	
CCNC[C@@](O)(CCCCC[C@@H]1CC[C@@H]([C@@H]2CC[C@@H](O)[C@H](C)N2)C[C@H]1CCCO)CC(=O)O	85488189	WROIYCAGIQUBNC-FOTMUQFQSA-N	470.695	3.059	0	1	JGAF	biogenic,in-vitro
O=C(C[C@H]1C=C[C@H](NC(=O)CCN2CCCCC2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95675301	UFNCHKMEJBOGRV-UODIDJSMSA-N	477.605	3.359	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CC1CCOCC1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95687144	RCCAWNPKHJWALP-KHCICDEESA-N	475.630	3.268	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C(=O)CC1CC1	95701044	CDIPOTWMFOXQGV-KHCICDEESA-N	486.634	3.381	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(C3=CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95701063	WJZPDOIMHJNCKS-JBYIUTFZSA-N	458.603	3.311	0	1	JGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C2CCC2)O3)cc1	95701162	NOXLWXGQIVECCW-GGUMNFRJSA-N	481.593	3.236	0	1	JGAF	
CCC(=O)N1CC2(C1)CN(Cc1cc(F)ccc1F)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	95793874	QQUUFBOXHSZBQJ-OAQYLSRUSA-N	455.505	3.494	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3)O[C@H]1CO2	95888326	DTLWBLCPERRRIN-LSWJPFSZSA-N	465.550	3.122	0	1	JGAF	
C/C=C(/C)C(=O)O[C@@H]1[C@@H]2O[C@]2(C)CC[C@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@](C)(OC(=O)/C(C)=C\C)[C@H]12	95914886	XYXAYBUVLPKFTC-XUEPGXCNSA-N	462.539	3.173	0	1	JGAF	biogenic,in-vitro
CCOC(=O)[C@H](C#N)[C@@H](c1cc2ccc(OC)cc2n2nnnc12)P(=O)(OCC)OCC	140078511	DJQNKOJKUMZFMX-SJLPKXTDSA-N	461.415	3.296	0	1	JGAF	
COc1cnccc1[C@H]1CC[C@@H](N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1	143813450	JBYSLYJGZMRBFN-UKIBZPOASA-N	490.526	3.366	0	1	JGAF	
O=C1CN=C(n2cnc(C(F)(F)F)c2)C=C2c3cccc(I)c3CCN12	149024270	GDQNOTYVCITTNA-UHFFFAOYSA-N	472.208	3.193	0	1	JGAF	
COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21	169300698	GRSNZIXTAIBHDL-ANARSLNQSA-N	498.535	3.328	0	1	JGAF	
COc1ccc(-c2oc(C3CCOCC3)nc2C)cc1S(=O)(=O)N[C@H]1CC[C@H](O)CC1	299832979	MTFGNDLVRPOTJO-IYARVYRRSA-N	450.557	3.134	0	1	JGAF	
O=C1CCc2c(cccc2N2CCN(C[C@H](O)COc3ccccc3C(=O)c3ccccc3)CC2)N1	473145366	RAWYHWWKZBOKPS-QFIPXVFZSA-N	485.584	3.364	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cc(N)c(N)cc4[nH]3)cccc12	586944095	QFONXTAWHFOPSW-KRWDZBQOSA-N	481.626	3.095	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(C(=O)NCCC(=O)O)Oc3ccccc32)N1	587753259	GWYPGERRYIREOM-VERVWZFWSA-N	475.314	3.233	0	1	JGAF	
CCn1ncc([C@@]2(CN3CCOCC3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587767990	ZLDICVKCTPIXRG-SPLOXXLWSA-N	451.384	3.223	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(C(C)C)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	962624691	FVKYQXZUBWRWCB-MHECFPHRSA-N	461.511	3.119	0	1	JGAF	
COc1ccccc1CC[C@]1(c2cccc(F)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963211171	AWBJXWSRSQUPBP-BERHBOFZSA-N	474.536	3.192	0	1	JGAF	
NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCC(N)CC3)c2n1	1772579381	PPYABCSZOJIKBY-UHFFFAOYSA-N	453.111	3.489	0	1	JGAF	
C[C@@]12CC[C@@]3(CC4=CC[C@@H]5[C@]6(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]6CC[C@]5(C)[C@]4(C)C[C@@H]3O[C@@H]1O)C2	2356491457	IXXYZXGNMUHRMW-IFSGYANUSA-N	490.681	3.146	0	1	JGAF	
Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3cccc(C(F)(F)F)c3)CC2)cc1	8801897	QMJVUKVDBKWJDH-UHFFFAOYSA-N	470.513	3.454	0	3	JGAF	
Cc1ccc2c(c1)=C(c1ccccc1)/C(=C1/C[C@H](c3cccs3)N(C(=O)CCC(=O)O)N1)C(=O)N=2	15974007	WBJYVUWKALMTRD-NBHLSZMOSA-N	485.565	3.012	0	3	JGAF	
CN(C)CCc1c2n(c3ccccc13)[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@@H]2c1ccc(O)cc1O	14887183	AGTMZGSAEVWERY-OASJLCFRSA-N	476.529	3.369	0	1	JGAF	biogenic
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C/C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	28348551	LYZXUCMIHPDGHK-XVDNVSJYSA-N	459.631	3.207	0	1	JGAF	
CN(C)C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4cc(N)c(F)cc4F)c3c2Cl)C1	29555008	GSRSOYBUWQNHQE-UHFFFAOYSA-N	466.847	3.092	0	1	JGAF	
O=C(/C=C/c1ccccc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5	40567404	TVWVBXRDSKZYBU-QGCOSWPOSA-N	470.569	3.363	0	1	JGAF	
CCOC(=O)C1=C(C)N[C@H](OC)N(CC(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1	43061101	WRTFCJVEHCGEBT-NOZRDPDXSA-N	454.523	3.300	0	1	JGAF	
CN1CCC2(CC1)C(=O)Nc1cc(-c3cnc4nnn(Cc5ccc6ncccc6c5)c4n3)ccc12	73198251	YKZQVXVLUAOUFL-UHFFFAOYSA-N	476.544	3.400	0	1	JGAF	
O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1csc(Nc2ccccc2)n1	82075545	JEEOARNPPXNMIX-VQTJNVASSA-N	477.590	3.013	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2OC)N(C(=O)Cc2ccccc2OC)C1	82198168	VVOGBRBGJDQFQE-FGZHOGPDSA-N	454.567	3.349	0	1	JGAF	
COc1ccc(-c2csc(NC(=O)[C@H]3COCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1	84707243	HCUSMCNNJXKDQT-HXUWFJFHSA-N	473.576	3.155	0	1	JGAF	
O=C(/C=C/Cc1ccccc1)N[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5	89465057	KEYYWKJLTWUQSG-WRWWHZNGSA-N	486.612	3.240	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@H](C)N(C)C[C@@H]1C	95692064	GLJKQBVQGMWNRJ-AXHZCLLHSA-N	453.583	3.304	0	1	JGAF	
COc1cccc(CN2CCC3(CC2)CN(S(C)(=O)=O)[C@H](CO)c2[nH]c4cc(OC)ccc4c23)c1	95865485	AMGOAOSFYYDISZ-HSZRJFAPSA-N	499.633	3.028	0	1	JGAF	
CCN1[C@H](C(=O)NC2Cc3ccccc3C2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]21	95879201	SNQYFPBCMASISB-ATJLQDCWSA-N	473.617	3.073	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccncc1	95899503	SPCZIFPZIHTQNA-LFSKCEFNSA-N	488.544	3.427	0	1	JGAF	
COC(=O)N[C@@H](C)CCc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NS(C)(=O)=O)c2)n1	96174614	SCRJCQLDQFJRML-AWEZNQCLSA-N	484.582	3.460	0	1	JGAF	
COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)C(C)C	103264436	XMKQZYFAHHTULJ-UHFFFAOYSA-N	465.535	3.189	0	1	JGAF	
N=c1oc2ccccc2cc1C(=O)N1NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	137757650	CCMZSUGULWETKB-SNDHGLFQSA-N	461.477	3.449	0	1	JGAF	
Cn1cc(-c2cc(C(=O)N3CCC[C@@H]3CO)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1	144832537	CFECLLCUMPBDFB-MWTRTKDXSA-N	457.452	3.463	0	1	JGAF	
OC[C@@]1(CCc2ccccc2)C[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)[C@@H]1O	169365928	AJXMTKLZLXSIHZ-OZAYPIIGSA-N	461.602	3.424	0	1	JGAF	
O=C1CC[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(C3CCOCC3)n2)CN1	169707129	PMRKZYSLIRJOIG-CQSZACIVSA-N	452.433	3.265	0	1	JGAF	
O=C(c1ccc(NS(=O)(=O)c2cccnc2)cc1)N1CCC(O)(Cc2ccccc2)CC1	221280113	RFSUEKUHFVSVIA-UHFFFAOYSA-N	451.548	3.092	0	1	JGAF	
C/C=C(\C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@H]2C[C@@H]2CC[C@@H](OC(=O)/C=C/[S@@](C)=O)[C@@H](C)[C@]21C	230054512	VIUDBOBKMBZVGZ-FOYXPHQMSA-N	464.580	3.366	0	1	JGAF	endogenous,in-man
CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](C)C(=O)O	261181956	WHADCIUXAGXHJQ-LBPRGKRZSA-N	463.531	3.329	0	1	JGAF	
C[C@@H]1CN(CCc2ccccc2)[C@H]2C[C@H](NC(=O)CCCNC(=N)N)C[C@@]1(c1cccc(O)c1)C2	261193319	ZZQYXVBHUCVXMF-PSAQOYSPSA-N	477.653	3.125	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3c(C(=O)OC)ccnc3[nH]2)c1	586931195	YIUMJWVFLVVUDM-UHFFFAOYSA-N	471.583	3.432	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)[C@H](C)O)cc1	586939292	SWSQRCQFBUINHZ-BJOHPYRUSA-N	480.415	3.021	0	1	JGAF	
COc1cc(Br)cc(C=O)c1OCc1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1	586980463	RMBIRJSOUGIFPR-UHFFFAOYSA-N	471.311	3.481	0	1	JGAF	
NS(=O)(=O)c1ccc2c(c1)[C@]1(CCO2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587369189	DQXOHDIWGXZZSK-GMAHTHKFSA-N	455.463	3.216	0	1	JGAF	
COc1cc2c3c(c1)O[C@]1(C(=O)[C@H](c4ccc(O)cc4)Oc4cc(OC)cc(O)c41)[C@@H](C2)C3=O	587456145	SAVZVVOKDZVEDP-CNBSGPCYSA-N	460.438	3.461	0	1	JGAF	
C[C@]1(c2ccc(S(=O)(=O)NCCC(=O)O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587608802	SVGMEOMHHXHVFA-ZJSXRUAMSA-N	483.498	3.022	0	1	JGAF	
CCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	587762322	SLIKKOIMBFFKRU-LCMPSIMXSA-N	457.340	3.359	0	1	JGAF	
COC(=O)c1c(C)[nH]c(C(=O)C[C@]2(C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587789091	BXYNDQCEBIWYNU-MGUXCZDKSA-N	495.345	3.495	0	1	JGAF	
COCOCC[C@H](NC(=O)OC(C)(C)C)[C@@]1(CF)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962966886	BAACJPZJADQUSB-LRAJWGHMSA-N	496.910	3.286	0	1	JGAF	
COc1cc2c(cc1OC)[C@]1(C[C@H]3CNC(=O)C[C@H]3C1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963774090	DSOHFXVLLZXUPL-RAALOAAWSA-N	487.556	3.194	0	1	JGAF	
COc1ccc(CNc2nc(N3C[C@H]4C[C@@H]4C3)ncc2C(=O)N[C@H]2CC[C@H](O)CC2)cc1Cl	1772585234	NKAVILAJSNUOES-BRSBDYLESA-N	471.989	3.240	0	1	JGAF	
COc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCN(C(C)=O)CC3)C[C@@H]2C(C)C)cc1	2356424698	SKVCXMRGTYXZNK-SONWIMMPSA-N	469.626	3.360	0	1	JGAF	
CC=C(CCO)C(=O)O[C@]1(C)CCC[C@H](C2=C[C](N)NC=C2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356830622	PMXASRJRJUTADL-FQNJNTOFSA-N	491.564	3.389	0	1	JGAF	
CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@H](OC(=O)Nc5ccsc5)CO[C@@H]43)n2)cc1	2356871811	YLHSYFLIFASNLJ-XRXFAXGQSA-N	467.551	3.467	0	1	JGAF	
Cc1c(CNC(=O)C2=C(Cl)C3=N[C@H](c4ccccc4)C[C@@H](C(F)(F)F)N3N2)cnn1C	104009787	DBQGCNQXDAALSM-GJZGRUSLSA-N	452.868	3.090	0	3	JGAF	
COc1cccc(Cn2[nH]nc3c(=O)nc([C@H]4CCCN(C(=O)c5ccccc5Cl)C4)nc2-3)c1	104190812	GLGCNBKSOJDTEC-INIZCTEOSA-N	478.940	3.196	0	3	JGAF	
C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1	5023267	ZGQCLCJGWIASEH-NTKDMRAZSA-N	476.529	3.478	0	1	JGAF	
O=C(OC1([C@H]2CCC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC[C@@H](O)C1	28827231	YMXKFIYDXIGFHP-YZGWKJHDSA-N	469.003	3.398	0	1	JGAF	
COc1ccccc1CNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1	82155807	NYWJZLOBZHVZMI-QFIPXVFZSA-N	479.602	3.459	0	1	JGAF	
COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccccc4)c2=O)[C@@H](c2ccccc2)CN3)cc1	82224370	PHIPLKNFAWITQO-HSZRJFAPSA-N	482.540	3.472	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccncc1)[C@H](C)CO2	95693069	AICRRUIGWBNRBB-IECBHUPTSA-N	468.598	3.436	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)C(=O)c1ccccn1	95729338	QSQREDHMYBQAMR-GGUMNFRJSA-N	492.551	3.275	0	1	JGAF	
CC(C)n1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21	103233899	PCTRLDFLNMQXLS-UHFFFAOYSA-N	498.587	3.256	0	1	JGAF	
N[C@@H]1CCCN(c2ccc(N3C[C@@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2F)C1	113087020	BPEKZRXHJUFHAM-TZMCWYRMSA-N	452.939	3.223	0	1	JGAF	
C[C@@H]1CN(c2scnc2-c2nc3c(F)c(F)ccc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21	143773592	SVRHNCJUFDUVQP-CYBMUJFWSA-N	494.531	3.447	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@H]2[C@@H]2c4cc(Cl)ccc4CCN2C3=O)cc(OC)c1OC	169353318	ADAYFRUPXFEKLX-IPJJNNNSSA-N	498.963	3.438	0	1	JGAF	
CN=[S@@](C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc1OC	169684886	IFRYUGXGLYZVSY-WSJJBZPDSA-N	458.382	3.259	0	1	JGAF	
C[Si](C)(C)CCOC(=O)[C@@H]1[C@H]2CC(=O)[C@@H](c3cc(O)ccc32)[C@H]1NC(=O)NCc1cccnc1	299810351	SWQYQYHXHSBQDH-MLDBQTBOSA-N	481.625	3.306	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(C4CC5(COC5)C4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	586915375	KSLDYKDKFGCRIW-UHFFFAOYSA-N	479.562	3.056	0	1	JGAF	
COCCCN1C(=O)[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2cc(Br)ccc21	587418470	QUAPYKXBVJGOPC-OPAMFIHVSA-N	458.308	3.484	0	1	JGAF	
COC(=O)C1=NN(c2ccc(OC)cc2)C(=O)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587590868	ZROWWMWRGJFEHA-HFZDXXHNSA-N	488.452	3.067	0	1	JGAF	
CCOC(=O)[C@@]1(c2ccc(OC)c(F)c2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21	962637460	LYACBPDGTZPPLP-UZLBHIALSA-N	457.376	3.139	0	1	JGAF	
CC(C)NC(=O)[C@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CCN1	1772641444	HIDUIRUTORBDRX-HXUWFJFHSA-N	487.482	3.380	0	1	JGAF	
CC1=C[C@@]23C(=O)[C@@H](C=C(COC(=O)C(C)C)[C@H](O)[C@]2(O)[C@@H]1OC(=O)C(C)C)[C@@H]1[C@@H](C[C@H]3C)C1(C)C	2356529870	VCJSRQIINLBCDA-GLIOXROMSA-N	488.621	3.229	0	1	JGAF	
CC=C(C)C(=O)OC(C)(C)[C@@]1(CC2=CN[C@H](N)C=C2)Cc2cc3cc(CCCO)c(=O)oc3cc2O1	2356822079	FSCOSKIGGFTQKO-RBJSKKJNSA-N	494.588	3.398	0	1	JGAF	
CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NC2CCCCC2)C(=O)N1Cc1ccc(F)cc1	61921733	KRUKQAVKTCKATB-FQEVSTJZSA-N	471.573	3.146	0	3	JGAF	
CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1cccc(OC(F)(F)C(F)F)c1	13153262	DSQYEZBBAZDPKZ-OLPIVMHESA-N	464.408	3.089	0	1	JGAF	
COc1ccc(N2C(=O)CC[C@@H](C(=O)NCCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	20113702	LZBFFLFWGUOAEY-ILBGXUMGSA-N	469.557	3.157	0	1	JGAF	
C[C@H]1CC([C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cnc3ccccc3n2)C(N)=O)C[C@H](C)O1	26269912	YHXAROOGSQTNGX-FAPIROOOSA-N	490.604	3.027	0	1	JGAF	
Cc1c(Cn2ccnc2)n(CCCNS(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)O)cc12	26828116	FGIUYHLTYPPLFI-UHFFFAOYSA-N	470.526	3.400	0	1	JGAF	
CCCOC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1	28395018	KXJBNDZPWRDBCM-MRXNPFEDSA-N	479.986	3.237	0	1	JGAF	
CC[C@@]1(OC(=O)[C@H](C)n2ccnc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	40859877	NRHLPRICFZQQST-HAWMADMCSA-N	470.485	3.088	0	1	JGAF	
C[C@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1	45388151	KIKMNRZVMPRQCN-MRXNPFEDSA-N	479.585	3.171	0	1	JGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4ccoc4)C3)nc(NCCCOC(C)C)c2cc1OC	82119092	ROFJKIVPPYQZDX-SFHVURJKSA-N	483.569	3.476	0	1	JGAF	
CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1	82213268	XTQOXWPNLKWLSS-MHFNLWBJSA-N	482.625	3.097	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1ccc([S@](C)=O)c(=O)cc1[C@@H](NC(=O)[C@H]1C[C@H]1C)CC2	95552159	YAXNMFYYWVWURY-OQQPPZEDSA-N	471.575	3.237	0	1	JGAF	
CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	95594608	SQIBVAVXYSKQBW-CSSXWCHRSA-N	467.532	3.328	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CC3)CC[C@@H]21	95599737	HZZVVALZAORVCS-RSEQLOHWSA-N	491.588	3.165	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95687741	VARUUMNPJRNSED-MPCDZSKCSA-N	481.593	3.220	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@H]1CN(C)C(=O)c1ccc(F)cc1	95702442	KXUIKPLCDBFJBJ-XFAGBWLFSA-N	492.551	3.275	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCC2)Oc2ncc(-c3cccc(F)c3)cc2C1=O	95732623	BTFHKXNDUYKHCV-SAHWJRBASA-N	469.557	3.366	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)N(C(C)=O)C[C@@H](C)[C@H](OC)CN(C)C3=O)c1	95794636	XDWOCQWPOHNHHX-FUMQJTLXSA-N	497.592	3.300	0	1	JGAF	
O=C(CC1CC1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2	95900425	HDZKHFXEQLFVHO-CRZMAGMNSA-N	476.573	3.395	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5ccccc5F)C[C@@H]3N4)cc2)c1	100101377	UTDLTRRKSKTVBE-FVRPBGSPSA-N	479.577	3.323	0	1	JGAF	
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1	169303203	JSIVHPBZAGHHLQ-SFGIZBKVSA-N	474.527	3.056	0	1	JGAF	
CNC(=O)COc1ncccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	169695375	FIFIJRWQIFUUTN-FCHUYYIVSA-N	491.569	3.433	0	1	JGAF	
CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@@H]3CC[C@H](C2)N3CCCN2CCOCC2)cc2ccccc21	169729088	DFERKDOBDPAYJI-WBDAEOGXSA-N	466.626	3.030	0	1	JGAF	
C[C@@H]1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@H]1NC(=O)c1ccc(Cl)s1	253651997	SZERSYJWIJWQNA-RDTXWAMCSA-N	488.972	3.380	0	1	JGAF	
O=C(NC1=N[C@H]2CCc3cc(O)ccc3[C@@H]2C1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1	253699224	HVTBHVAKSYJRJK-MQQADFIWSA-N	481.618	3.494	0	1	JGAF	
Cn1ncc2c1[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)[C@@H]1[C@H]3C[C@H]4C[C@@]1(C2)C[C@@]4(C)O3	253761665	YQFJLFIRBMHTJS-XLDNXLTQSA-N	481.549	3.336	0	1	JGAF	
COC(=O)C1=NN(c2ccc(OC)cc2)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587590869	ZROWWMWRGJFEHA-LVXARBLLSA-N	488.452	3.067	0	1	JGAF	
CCn1cc(I)c([C@]2(C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)n1	962970403	GVHDIOPPTMHIHQ-BDJLRTHQSA-N	481.668	3.302	0	1	JGAF	
O=C(c1cccc(Cl)c1-n1nccn1)N1CCOC[C@H]1Cc1cc(-n2nccn2)ccc1Cl	1772577348	YGTXKPMZPUBWGV-QGZVFWFLSA-N	484.347	3.239	0	1	JGAF	
CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCn4ncnc4C3)n2c1	1857653491	AWHBPECSQJKHEA-UHFFFAOYSA-N	492.392	3.287	0	1	JGAF	
C[C@@H]1C[C@@]23C[C@@H]4C(C)(C)[C@]5(C[C@@]4(CN2C1=O)N(C)C3=O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2	2356717349	PNRZRLCKLQMXGH-WQJOXZESSA-N	491.588	3.208	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccccc2OCCO)CC1	11818630	SLHPEQZPWYOVJI-UHFFFAOYSA-N	450.539	3.352	0	3	JGAF	
Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)cc2)cc1	13010112	SVHKSKMNHZQZJU-OAQYLSRUSA-N	478.636	3.105	0	3	JGAF	
COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1	36384314	MOWRTZGXNGJBGI-OXJNMPFZSA-N	455.511	3.252	0	3	JGAF	
COc1ccc(OC)c(CCNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)c1	788534	HHMGASFDAWADIC-XZOQPEGZSA-N	478.545	3.456	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)c1	791238	WBKNURLJFLUDJJ-ONTLXTELSA-N	488.625	3.304	0	1	JGAF	
COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCCN1CCCC1	4040101	VVDPYYFNEWBBIQ-NOZRDPDXSA-N	450.583	3.455	0	1	JGAF	
CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)C[C@@H](CC(=O)O)C(=O)N(CCc1ccccc1)C2	26495519	RUFGUKZOARQZPD-SANMLTNESA-N	491.632	3.367	0	1	JGAF	
CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@]2(CCc3ccccc32)C1	38157284	FYMAEAOHOQXTEX-UFHPHHKVSA-N	458.606	3.439	0	1	JGAF	
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCc2ccccc2)CC1	40950483	RHNOCTADSDODJV-UHFFFAOYSA-N	459.974	3.301	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)Cc2ccccc2OC)C1	82198159	PGKUPUOSNTXFML-SURPGJSWSA-N	468.594	3.262	0	1	JGAF	
Cc1cccc(N2CCN(C(=O)[C@H]3CCCN(C4CCN(C(=O)Nc5ccccc5)CC4)C3)CC2)n1	87721798	DLCBBUCWSPAOTB-QHCPKHFHSA-N	490.652	3.447	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)[C@@H]1[C@@H](C)N1C)CC2	95557103	RYKLWHBNLXWTRN-RHDJBRFASA-N	470.591	3.268	0	1	JGAF	
C[C@@H]1Cc2cc(S(=O)(=O)c3ccc4c(c3)OCCO4)ccc2N1S(=O)(=O)c1ccccc1	95573987	NYELVCAHPQLSTP-MRXNPFEDSA-N	471.556	3.431	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CC1)CC31CCN(Cc2nccs2)CC1	95666410	KWUDQBGQRYIWBK-FQEVSTJZSA-N	466.607	3.452	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@H](C)N(C)C[C@@H]1C	95688151	GQIOCIZGVGBONP-SFYKDHMMSA-N	489.638	3.232	0	1	JGAF	
COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CC2CC2)O3)c1	95727390	QTELOAMSFJGCTO-HOOSLVGPSA-N	481.593	3.236	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95733473	OYGLGTZFOSPOAJ-TUHWVAOVSA-N	459.612	3.015	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CC1)CC31CN(C(=O)c2ccc3c(c2)OCO3)C1	95867826	LTJLBXWGPUFOHD-JOCHJYFZSA-N	489.572	3.068	0	1	JGAF	
O=S(=O)(c1cccs1)N1CCCCN2[C@H](C1)[C@H](c1ccc(Br)cc1)[C@@H]2CO	95875095	XJRDQLOSBDHHNP-AOIWGVFYSA-N	471.442	3.124	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N2C)O1	95888345	SHGFIOKHKRZEHN-FJIJXJHWSA-N	479.577	3.165	0	1	JGAF	
CS(=O)(=O)c1ccc(-c2cccc3nc(Nc4ccc(CN5CCOCC5)cc4)nn23)cc1	96169610	XCJNPYULTYFKFW-UHFFFAOYSA-N	463.563	3.376	0	1	JGAF	
O=C1CN(S(=O)(=O)c2sc3ccccc3c2Cl)CCN1Cc1cc2c[nH]ccc-2n1	100935045	KJEOZMWINKRLCH-UHFFFAOYSA-N	460.968	3.416	0	1	JGAF	
Cc1cc(-c2noc(-c3ccc(CC(C)C)s3)n2)cc(C)c1OC[C@H](O)CNC(=O)CO	103257921	ILVRUMFBLNDKTM-QGZVFWFLSA-N	459.568	3.129	0	1	JGAF	
NC(=O)c1ccc2nc([C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@H]43)[nH]c2c1	150329100	ANQJLVLLYDBMBE-FKBYEOEOSA-N	453.458	3.376	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4CC[C@@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1	169303228	ZEIXKQRXYSHDPA-XWOVPUAZSA-N	488.554	3.446	0	1	JGAF	
Cc1ccc(N2C(=O)[C@@H](N[C@@H](CO)CN3C(=O)C(=O)c4cc(F)ccc43)[C@H]2/C=C/c2ccccc2)cc1	169328171	DHRGSXSJNRJSAW-BTICFWIJSA-N	499.542	3.111	0	1	JGAF	
O=c1c2c(Cl)ccn2nc([C@@H]2C[C@H](F)CN2c2ncnc3nc[nH]c23)n1-c1ccccc1	206848637	YKETZZCLYKIFPU-WFASDCNBSA-N	450.865	3.094	0	1	JGAF	
N=C(N)c1ccc(C[C@H]2NCCn3c2nc2cc(C(=O)N(CCC(=O)O)c4ccccc4)ccc23)cc1	473160627	YRUNQZDBRJCRRS-HSZRJFAPSA-N	496.571	3.329	0	1	JGAF	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1	587051527	YDPSEEVLQANUSE-HJWRWDBZSA-N	461.931	3.254	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2ccc(OC)c(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587597290	XXZRLSXJONCHMM-BKMJKUGQSA-N	478.453	3.399	0	1	JGAF	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587842113	DCNOQLPKXCWEOC-UYJYQFFCSA-N	456.381	3.385	0	1	JGAF	
COc1cc([C@H]2NC(=O)N(C)C3=C2[C@]2(CCC3)N[C@H](C(=O)O)Cc3cc(F)ccc32)ccc1O	962898888	PDTVBCPKLBRLGR-CBCWYDDASA-N	467.497	3.168	0	1	JGAF	
CC(=O)Oc1ccc([C@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1OC(C)=O	963150207	QVEHIHCPUCOLPX-QAPCUYQASA-N	476.507	3.330	0	1	JGAF	
CCOC(=O)[C@@H]1CC[C@]2(CCCN1C(=O)OC(C)(C)C)N[C@H](C(=O)O)Cc1cc(C)c(O)cc12	963491227	LPXGPSPSYUXSJX-MHPIHPPYSA-N	476.570	3.238	0	1	JGAF	
CC[C@@H](N[C@H](C)CC(N)=O)c1ccc(Cl)c(C(=O)c2ccc(-n3cc(CO)cn3)nc2)c1F	1772601307	PCWRIPJTLIRQKP-FZKQIMNGSA-N	473.936	3.088	0	1	JGAF	
COc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCCNC(C)=O)C4)c2ccccc12	1772647550	SQFZEAADYPVXRW-GOSISDBHSA-N	476.602	3.251	0	1	JGAF	
C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(=Nc3cccc(O)c3)[nH]c1[C@H]2CC(=O)NC1CC1	2356309903	XEDOSMWTNFRITL-LUNOPBOFSA-N	471.623	3.098	0	1	JGAF	
CC[C@]1(C)C[C@H](OC(=O)CSc2nc(=N)[nH][nH]2)[C@@]2(C)CC[C@H](C)[C@@]3(CCC(=O)[C@H]23)[C@H](C)[C@H]1O	2356427305	VUSKAKFAMMEXDX-AZMPYFFDSA-N	478.659	3.440	0	1	JGAF	
CSc1nc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)c3ccc4c(c3)OCO4)C2)cs1	11912717	JTCJIANYJLABBG-UHFFFAOYSA-N	482.587	3.426	0	1	JGAF	
NS(=O)(=O)c1ccc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)[nH]n2)cc1	13538193	QPKLKELWAIIBCT-UHFFFAOYSA-N	469.548	3.269	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2C(=O)N2CCc4ccc(C)cc4[C@@H]32)cc(OC)c1OC	13681233	QSQVKKFKZQGQFF-MZKRTTBSSA-N	478.545	3.093	0	1	JGAF	
CC(C)c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(N)nc3)cc2)cc1	26167521	RSGITHTZWHPLBS-QFIPXVFZSA-N	484.622	3.160	0	1	JGAF	
CCO/C(O)=C1\C(COCCN(C)C(=O)NC)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	27646960	IAAHPFSLOCGVKW-QGWGWZPUSA-N	479.961	3.419	0	1	JGAF	
CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C	27996922	MVEIMGJTABCVHV-VXKWHMMOSA-N	453.583	3.221	0	1	JGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1nc(C)c(Cc2ccccc2)[nH]c1=O	28825455	PGAGKGJAPYCCML-QHCPKHFHSA-N	462.594	3.000	0	1	JGAF	
CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccc(F)cc4)cn3)c2)[C@H](O)[C@@H](O)[C@@H]1O	64560882	DZHGFZVFYGTEGY-ZXGKGEBGSA-N	458.917	3.460	0	1	JGAF	
C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCCC[C@@H]1c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1	71341679	JOZFAGBSZGGXDH-SFUZCSOBSA-N	496.995	3.179	0	1	JGAF	
COCC(=O)NCCCCNc1nc(NCCc2ccc(OC)cc2)c2cc(OC)c(OC)cc2n1	82118553	BASOYCGHYSZZHV-UHFFFAOYSA-N	497.596	3.265	0	1	JGAF	
COCCNC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccccc1	82133933	FKQSGIVIXDTWBE-UHFFFAOYSA-N	450.539	3.216	0	1	JGAF	
CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)N(C)C)CCN(C3CCCC3)C2)CC1	82152416	HBNFLNXIXRTYTC-UHFFFAOYSA-N	472.655	3.469	0	1	JGAF	
CCC[C@]1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O	95589718	RAPDHNBJGHCCBN-BXKMTCNYSA-N	471.005	3.464	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@@H](C)NC[C@@H]1C	95687218	RROITBJRLVSWHO-MNVSYLFESA-N	459.547	3.029	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C	95688979	NNNVUZWVJCJNJO-RHGYRFJNSA-N	454.571	3.046	0	1	JGAF	
CCCNC(=O)N1CC2(CN(Cc3cccc(OC)c3)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO	95865470	AZKWKDLMOVRDNW-HSZRJFAPSA-N	478.593	3.407	0	1	JGAF	
CN1CCN(c2cccc(Nc3nc4cccc(-c5ccc(S(C)(=O)=O)cc5)n4n3)c2)CC1	96169617	UCDSBQMKYFSIIX-UHFFFAOYSA-N	462.579	3.295	0	1	JGAF	
NS(=O)(=O)c1ccc(OCCCN2CCC([C@@](O)(c3cccc(F)c3)c3ccccn3)CC2)cc1	103256821	INGQKBOOCCZMBG-AREMUKBSSA-N	499.608	3.285	0	1	JGAF	
COc1cc(NC(C)=O)c(I)cc1C(=O)NCCCCN1C[C@H]2CC[C@H]1C2	137819715	IEJXSWOYRBHKNQ-GJZGRUSLSA-N	485.366	3.253	0	1	JGAF	
CCCC1=NC(=O)N[C@@H](c2cc(Cl)cc(OC)c2OCC(=O)OCC)[C@@H]1C(=O)OCC	169687670	LXVUQLCKBGDJCA-MSOLQXFVSA-N	454.907	3.475	0	1	JGAF	
C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)[C@@H]2C[C@@H]2[C@]23C[C@@H]4C[C@@H](O[C@]4(C)C2)[C@H]13	195219109	FFEGNHIPMUDAMB-PLGRBVGESA-N	455.507	3.314	0	1	JGAF	
O=C(c1ccc2nc(COc3ccccc3C3SCCS3)[nH]c2c1)N1CCN(CCO)CC1	587044353	UEKXZLDNPJGWIM-UHFFFAOYSA-N	484.647	3.371	0	1	JGAF	
C[C@@]1(c2ccc(N3CCN(CCO)CC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587593518	KBIXQIZQEZXBHL-IGKIAQTJSA-N	460.530	3.384	0	1	JGAF	
Cc1ccc(-c2ncccn2)c(C(=O)N2CCCO[C@H]2Cc2noc(-c3ccc(F)cn3)n2)c1	1772599133	BYPULLWKKXVXTF-NRFANRHFSA-N	460.469	3.467	0	1	JGAF	
O=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1cc(Cl)ccc1-n1ccnn1	1772639485	VQQDJBCEKKVHLU-KBPBESRZSA-N	451.840	3.493	0	1	JGAF	
Cc1noc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(-c4ccno4)cc3)c2)n1	1857632933	LNPZWSMIUHIJDV-UHFFFAOYSA-N	453.480	3.072	0	1	JGAF	
CC[C@H]1c2cc3nc(N4CC[C@H](N)C4)cc(n3n2)N(C)CCCCOc2ccc(C)cc2C(=O)N1C	1911585168	ORVBQTOUPZERRO-UGKGYDQZSA-N	491.640	3.407	0	1	JGAF	
C[C@@H]1C[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)[C@@H](O)C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@@H]3[C@]2(C)O)OC1(C)C	2356501457	BCZIXMFNQQMCFI-CGMURANRSA-N	478.670	3.239	0	1	JGAF	
CO[C@@H]1CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@@]12C(=O)N4C	2356521584	DSAUERCBPCBGMQ-AXXNCGQZSA-N	493.604	3.060	0	1	JGAF	
CC(C)[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	20141127	RTRQFNIJVIMWIH-HSZRJFAPSA-N	452.534	3.104	0	3	JGAF	
COc1ccc(Br)cc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O	4053664	SXSSCGIHVHAMML-YFVAEKQCSA-N	486.366	3.334	0	1	JGAF	
C[C@@H](CCc1ccccc1)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1	4381741	JTGYPPQIRIXXRV-GRYUFTJMSA-N	458.562	3.414	0	1	JGAF	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4CCCN4[C@@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)cc1	6576804	YVJLMBZWDDLOBM-UWHLTILDSA-N	466.921	3.352	0	1	JGAF	
CC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1NCCCN1CCN(c2ccc(F)cc2)CC1	8587647	OFNOFCBQUBQBSW-UHFFFAOYSA-N	456.587	3.409	0	1	JGAF	
CCOC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	13833707	HXBBAHFTXYKHGX-YADHBBJMSA-N	468.550	3.187	0	1	JGAF	
CC(=O)N1CCC2(CC1)Oc1ccccc1C(=O)N2CC(=O)N1CCC(Cc2ccccc2)CC1	20387702	PRIRHLAZRLKTEV-UHFFFAOYSA-N	475.589	3.341	0	1	JGAF	
O=C(CN1C(=O)N/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O)Nc1cccc(Cl)c1	36380139	SMKKTZDBWUHPCN-UNOMPAQXSA-N	464.865	3.360	0	1	JGAF	
COc1ccc2ncc(Cl)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1	38433157	DOZVRJKBMMJUEA-UHFFFAOYSA-N	469.973	3.255	0	1	JGAF	
CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCN3CCCC3)cc2)nc1	43169412	BSTPIGZLYWTDCU-UHFFFAOYSA-N	477.608	3.210	0	1	JGAF	
CC(C)[C@@H](O)/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	44387602	SKNLGWKCGJLAJY-XPFJOKRBSA-N	450.660	3.272	0	1	JGAF	
CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccs4)cc3)nc21	45338691	XEGNSLLNQAWKBA-UHFFFAOYSA-N	450.528	3.450	0	1	JGAF	
CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CCC[C@H](N(C)C)C3)cc2c1=O	64373230	TVMWULMYUKTHDZ-FQEVSTJZSA-N	470.017	3.476	0	1	JGAF	
CCc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1	72123547	FRJOVFNLSNXELB-UHFFFAOYSA-N	450.934	3.124	0	1	JGAF	
NCCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1	82086066	SOPQTMFOHOWSKK-QHCPKHFHSA-N	459.502	3.312	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1	82197998	BVAQVYQRKBZXNL-PFJUQGFLSA-N	484.593	3.342	0	1	JGAF	
CC(C)C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1	82237195	QGKIORWQMSRTTP-RTWAWAEBSA-N	493.048	3.012	0	1	JGAF	
CCC(=O)N(Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)c1cc(F)cc(-c2nnn[nH]2)c1	84711805	VTTZPOYNOGELGS-UHFFFAOYSA-N	457.409	3.243	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95679669	JFPPLBDEZKVONP-HKARXFIJSA-N	459.587	3.168	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C	95686992	BFTGCLOQSRGQAD-NXMSCROESA-N	454.571	3.046	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)CC1CC1)[C@@H](C)CO2	95687855	SJRODTJZHRRMAR-JLHGSKIFSA-N	459.587	3.168	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C	95688005	HZGBNQRQMCBZFL-STXHMFSFSA-N	459.509	3.403	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cncnc2)Oc2ncc(/C=C/c3ccccc3)cc2C1=O	95867150	VIMIYJGUBFVQOZ-CPMMCEFRSA-N	487.604	3.394	0	1	JGAF	
CNS(=O)(=O)Nc1cccc(Nc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1	114921184	AHVPJUFHNLJJBB-UHFFFAOYSA-N	453.480	3.303	0	1	JGAF	
COc1ncc(-c2cc(NC(=O)c3csc(C)n3)c3cn[nH]c3c2)cc1NS(C)(=O)=O	117059913	YVJCSJHIPSLOHT-UHFFFAOYSA-N	458.525	3.022	0	1	JGAF	
Nc1ncc(-c2ccccc2C(F)(F)F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1	147023336	NWEVGIIUZNAZMF-ZDUSSCGKSA-N	457.460	3.319	0	1	JGAF	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H]2[C@@H](c3ccc(Cl)cc3)c3sc(O)nc3S[C@@H]21	195426057	FXXPMNMDMFDBKP-RFLLAJNASA-N	476.963	3.060	0	1	JGAF	
CCN(CC(=O)NC[C@@H]1CCN(c2ccc(C(F)(F)F)cc2)C1)S(=O)(=O)c1ccc(F)cc1	209391394	UTUGFRIYXHKDHB-INIZCTEOSA-N	487.519	3.498	0	1	JGAF	
O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)cc2)cn1)c1cc2ccncc2s1	223419912	BFNKHPBJZVQMKB-UHFFFAOYSA-N	494.598	3.291	0	1	JGAF	
O=S(=O)(Nc1ccncn1)c1ccc2c(OCC(F)(F)C3CCOCC3)nccc2c1	225072522	VUTUOXRNJXLKRS-UHFFFAOYSA-N	450.467	3.266	0	1	JGAF	
CCc1nn(C(=O)N(C)C)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O	261184811	XCGFXDCZVZODBT-LJQANCHMSA-N	453.930	3.386	0	1	JGAF	
CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2c(O)nc(S)nc2[nH]1	587217435	CLZDWRLYXMCJPO-ZDUSSCGKSA-N	459.528	3.437	0	1	JGAF	
COc1ccc(C[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1S(N)(=O)=O	587841117	PPLOSIANMRTUOQ-WYRIXSBYSA-N	457.365	3.236	0	1	JGAF	
CCN1C=C(C(=O)OC)[C@@]2(N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2ccc(C)nc21	962698379	HDHUZXJIMZEKJV-XMSQKQJNSA-N	479.430	3.287	0	1	JGAF	
CN(C)CCCNC(=O)c1cc([C@]2(c3ccccc3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c[nH]1	963020986	ITIUKYONUUPHQP-VKGTZQKMSA-N	471.605	3.041	0	1	JGAF	
C[C@@H]1CC(=O)CC(C)(C)[C@@]12c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1	963665106	GGIGZVSYGHFBRE-IUGKFOFLSA-N	464.562	3.021	0	1	JGAF	
COc1cc2c(cc1OC)C(=O)[C@H](Cc1cc[n+](Cc3cccc(Cl)c3)cc1C(N)=O)C2	1772635675	NQJJXIHXKYJTFG-GOSISDBHSA-O	451.930	3.390	0	1	JGAF	
COc1ncc(-c2cc3c(c(C(=O)NC[C@@H]4C[C@H](C)O[C@H](C)C4)c2)COC3)cc1NS(C)(=O)=O	1857604035	NUIXXPSLUJOFFR-ZSHCYNCHSA-N	489.594	3.092	0	1	JGAF	
C[C@H](C(=O)NC1CCCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@H](C)[C@@H]2[C@H]1O	2356317528	ZECGYQXSFQLJRC-HUQLRAITSA-N	456.631	3.483	0	1	JGAF	
CC(=O)O[C@H]1[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@@]3(C)[C@@H](O)CC[C@@H](C)[C@]13OC2(C)C	2356582217	XPNFKKAWUVTMHW-QNXTYUKOSA-N	474.550	3.050	0	1	JGAF	
CC1(C)C=Cc2c3c(cc(Cl)c2O1)[C@]1(C[C@@]24NC(=O)[C@@]5(CCCN5C2=O)C[C@H]4C1(C)C)C(=O)N3	2356673559	OYYJASXCEOMRMB-ADGSUYQXSA-N	481.980	3.394	0	1	JGAF	
COc1ccc2c(c1)[C@@H](OCCC1=C[C](N)NC=C1)[C@H]([C@@H]1COc3ccc(OC)cc3[C@@H]1O)CO2	2356829796	MRRKMQBUXAVECD-RGXZNCPUSA-N	479.553	3.394	0	1	JGAF	
COCCC(=O)N(Cc1ccc2c(c1)OCO2)[C@@H](C(=O)NC1CCCCC1)c1ccncc1	4092069	ZFYXOZDEQFULRO-XMMPIXPASA-N	453.539	3.366	0	3	JGAF	
O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCn2c1nc1ccccc12	6577992	BTLVITBYDTYASE-UHFFFAOYSA-N	461.547	3.032	0	3	JGAF	
CC(C)(C)c1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2cc(F)ccc2F)cc1	61930673	DJAZZFVKCWVOSL-HSZRJFAPSA-N	464.534	3.301	0	3	JGAF	
O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21	13676506	IFZWBMQGMKRQEH-IBGZPJMESA-N	495.532	3.182	0	1	JGAF	
CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)cc1	13744294	VTDRFBDVHAQBEB-UHFFFAOYSA-N	451.523	3.353	0	1	JGAF	
CCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCCCN3CCCC3=O)cnc21	13862373	GJGZBMVCZXTSIU-UHFFFAOYSA-N	484.988	3.468	0	1	JGAF	
O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncc(C(F)(F)F)cc1Cl	26962612	WFTBLYUVDBPJAV-UHFFFAOYSA-N	450.804	3.053	0	1	JGAF	
O=C(NCc1cc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccc(F)cc1	45336155	OZJLYYLVVVZYFG-WXFUMESZSA-N	482.577	3.180	0	1	JGAF	
CCOCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21	58592856	FYAWQQTZMXAAFH-UHFFFAOYSA-N	491.636	3.310	0	1	JGAF	
O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc2c(c1F)CCNC2	64746623	BJOZEZZETKKCMQ-FQEVSTJZSA-N	473.957	3.362	0	1	JGAF	in-vitro
COc1cc2nc(N(C)C[C@H](O)c3ccccc3)nc(NCCCN3CCCC3=O)c2cc1OC	82131717	NJYNAONIBAVQFT-NRFANRHFSA-N	479.581	3.241	0	1	JGAF	
CC[C@H]1Cn2c(c(NC(=O)CCc3cccnc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1	82208101	DZWMOCUZZFRUJS-NRFANRHFSA-N	469.545	3.382	0	1	JGAF	
CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C(C)C	82236501	MHPFZJYGZATDQR-DQEYMECFSA-N	494.636	3.122	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CCC1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95679271	GGELQNATMVVRDT-IXFSTUDKSA-N	488.629	3.351	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C)[C@@H](C)CO2	95690977	IASRPSUKVFSJOB-YTZAWJCFSA-N	469.582	3.383	0	1	JGAF	
COc1cccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)CC2CCOCC2)O3)c1	95700336	PQVQCZIPTIKTIK-CUVVAGTFSA-N	497.636	3.336	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)CC1CC1	95818839	OWJOIEFDHRCHNY-JKSBSHDWSA-N	499.574	3.458	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccccc3OC)O[C@@H]1CO2	95868029	CTIARVUYGRGLQF-DHJUGAMNSA-N	496.564	3.246	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1	95888502	IHIFMMPXQNCHIO-NWSQWKLXSA-N	483.540	3.375	0	1	JGAF	
COc1ccc(CNC(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)CC5CC5)ccc4O[C@@H]3[C@@H](CO)O2)cc1	95899942	FBZRNJNTPVXCBG-BBVHREJBSA-N	480.561	3.135	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccnc1	95899962	KHTXJSOYOADPSJ-FWSIMYTDSA-N	488.544	3.427	0	1	JGAF	
CC[C@@H](C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](C(=O)O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	100066677	VUJKPYBHOITRIE-KUXLGCPFSA-N	494.558	3.397	0	1	JGAF	
Cn1cc(-c2cc(C(=O)N[C@H]3CCS(=O)(=O)C3)ccc2Oc2ccccc2)c2cc[nH]c2c1=O	146743947	GDCAGGAWVJAPOC-KRWDZBQOSA-N	477.542	3.243	0	1	JGAF	
CC(=O)n1cc([C@H](N)C(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21	147966939	WXMVBDQHLRVURX-PDXHDDNESA-N	488.922	3.349	0	1	JGAF	
CCCOC(=O)[C@@H]1[C@@H]2C(=O)C[C@H](c3ccc(OCC(=O)O)cc32)[C@H]1C(=O)OCC[Si](C)(C)C	195142361	NPMSMFQXVINOFH-XYEHWOGUSA-N	476.598	3.371	0	1	JGAF	
CC[C@H]1O[C@@H]2Oc3c(C)c(O)c(C)c4c3[C@@H](C[C@H](c3ccc(OC)cc3)O4)O[C@@H]2[C@@H](O)[C@@H]1O	232408008	QCXFDMQUKXARQH-ASALEZFASA-N	458.507	3.217	0	1	JGAF	
Oc1nc(O)c(I)c(-c2nc3cc(Br)c(F)c(F)c3[nH]2)n1	587182453	PFFXGKSFLLTTLL-UHFFFAOYSA-N	468.983	3.076	0	1	JGAF	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2c(I)cnc(Cl)c2[nH]1	587230874	JHOKPVNVTSZXOW-VHSXEESVSA-N	462.719	3.252	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)CCN3C(=O)NC(C)(C)C3=O)c(=O)c3ccccc23)cc1OCC	587669576	KRVAIQDDLGZSKO-UHFFFAOYSA-N	492.532	3.222	0	1	JGAF	
COc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)ccc1OCC(=O)N1CCOCC1	653872981	KFWUDNVPUYUBKX-YVLHZVERSA-N	473.323	3.188	0	1	JGAF	
CC[C@]1(C(=O)O)CN(C(=O)OCc2ccccc2)CC[C@@]12N[C@H](C(=O)O)Cc1cccc(F)c12	962896328	LZWKIEQUASOPPB-OWAUWMPXSA-N	470.497	3.143	0	1	JGAF	
O=C(O)CN1C=C[C@@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c2ccccc21	962924191	NVIQRMUUIXYXCS-BKMJKUGQSA-N	458.470	3.445	0	1	JGAF	
NC(=O)Cn1cc([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(-c2ccccc2)n1	963172081	KSSRZPIUEBRFRU-YWZLYKJASA-N	478.858	3.396	0	1	JGAF	
C[C@@H](C(=O)NCCCO)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1	1772658019	NIRZSJIOERAQMI-ZWCUEREDSA-N	475.536	3.375	0	1	JGAF	
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C[C@H]1CCCN1C(CO)CO	1857565897	IANBIEBVBVLJLV-LJQANCHMSA-N	459.550	3.290	0	1	JGAF	
C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)C(C)(C)C(=O)O)cc1	1857584047	KNUBZSOIQIZZQS-CQSZACIVSA-N	473.526	3.354	0	1	JGAF	
CNc1[nH]c(=N[C@H]2[C@H]3CC[C@@H]2CN(c2cc(C)ncn2)C3)nc2c1C(C)(C)CN2C1CC(F)(F)C1	1857765925	JLCXGJQYHXOZNG-CWPLJXCYSA-N	484.599	3.261	0	1	JGAF	
Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccc(C(F)(F)F)cc3)CC2)cc1	8680235	RISJGFIOEFXEIM-UHFFFAOYSA-N	470.513	3.454	0	3	JGAF	
COc1cc2c(cc1OC)[C@@H](C(=O)N1CCC(C(N)=O)CC1)[C@@H](c1ccc(SC)cc1)N(C)C2=O	4176518	FUMRWITZIQNBIL-DHIUTWEWSA-N	497.617	3.060	0	1	JGAF	
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCc4ccccc43)c21	4757911	HITCRJWRYJRCHE-UHFFFAOYSA-N	477.380	3.111	0	1	JGAF	
Nc1nc(O)c2nn(-c3cccc(C(=O)NCc4ccccc4Sc4ccccc4CO)c3)nc2n1	13559921	IXDQOBDHBWEZOH-UHFFFAOYSA-N	499.556	3.072	0	1	JGAF	in-vivo
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC[C@@H]2C(=O)NCCCC(=O)O)cc1	28362931	QANNNUOCLQWQIR-OAQYLSRUSA-N	466.538	3.154	0	1	JGAF	
C[C@@H](NC(=O)c1ccc(-c2cccnc2)s1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	29486816	VZMXHXZHLBWXSI-JLCFBVMHSA-N	455.490	3.386	0	1	JGAF	
CC(=O)Oc1cc(OC(C)=O)cc(Oc2c(OC(C)=O)cc(OC(C)=O)cc2OC(C)=O)c1	34628307	DIXZZNDXPMXKQM-UHFFFAOYSA-N	460.391	3.105	0	1	JGAF	biogenic
COC(=O)[C@H](Cc1ccc(-c2c(OC)cnn(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl	36435941	SQUVMODQXWYCAH-KRWDZBQOSA-N	490.343	3.277	0	1	JGAF	
COc1cc(/C=C\c2ccc(OC)c(NC(=O)OCCOCCOCCO)c2)cc(OC)c1	40380479	BXGFDQNQQDMZGZ-PLNGDYQASA-N	461.511	3.457	0	1	JGAF	
O=C([C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C(=O)[C@@H]1O2)N1CCOCC1	45335512	CXKLKPVXAGJLQJ-GEBXHLAXSA-N	484.552	3.114	0	1	JGAF	
O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2c(F)c(N3CCNCC3)c(F)cc2c1=O	71329950	BOFMHAIUGLTZPZ-UHFFFAOYSA-N	467.394	3.455	0	1	JGAF	
O=C(Nc1ccccc1-c1cnco1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1	72178843	PPQJNNGPACWMIM-GIVPXCGWSA-N	457.490	3.378	0	1	JGAF	
COc1ccccc1NC(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@H]1CO	95676868	XNNPHUWWMNRDCG-NOOIUNMQSA-N	493.604	3.373	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cncnc1)[C@@H](C)CO2	95692040	XOGLRDBIQQOPTC-IMWIBFENSA-N	483.613	3.221	0	1	JGAF	
CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H]1C	95692955	JIFPRSYXXRNMQX-IUKKYPGJSA-N	488.629	3.351	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)C(=O)C1CC1	95714603	UABROSGKGSUHKO-ULHDMIHQSA-N	498.645	3.494	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CCN(CC2CCOCC2)CC1	95867573	BQCVDDOTVCTRIE-XMMPIXPASA-N	498.668	3.414	0	1	JGAF	
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]1N2Cc1ccccc1F	95880740	RORQZRBTYQATJG-GATIMQMVSA-N	479.527	3.093	0	1	JGAF	
C[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)c1ccccc1	95887114	DQNXWMIBEYQZGI-AJXBATETSA-N	474.548	3.342	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@H]21	95888129	AETYEVHWGDWMER-KJXAQDMKSA-N	484.597	3.190	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCc3ccccc3)O[C@@H]1CO2	95888278	QIJXMYWWFUKJJH-ODGPQVTHSA-N	479.577	3.165	0	1	JGAF	
CN(C)S(=O)(=O)C12CC3C[C@@H](C1)C(NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@@H](C3)C2	101102527	VJHGNFUYSRHHAB-IRMGSCQOSA-N	455.020	3.452	0	1	JGAF	
CCCc1nc(C(=O)NC[C@@H](O)CN2CCN(c3cccc(C)c3C)CC2)cn1-c1ccccc1	115178615	ASQAAUGFBFTGLB-XMMPIXPASA-N	475.637	3.355	0	1	JGAF	
O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2[nH]ccc2c1	299826440	GGNLQGSGJIDEKU-BJPCFZSKSA-N	485.584	3.236	0	1	JGAF	
O=S(=O)(NCc1nc2ccnc(Br)c2[nH]1)c1ccc(Br)s1	586942858	QASUBEUSPPTDCA-UHFFFAOYSA-N	452.153	3.023	0	1	JGAF	
Nc1cc(F)c(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1N	587136278	CYQKWDQCNJKUBE-UHFFFAOYSA-N	484.474	3.456	0	1	JGAF	
O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2c(O)nc(S)nc2[nH]1)OCc1ccccc1	587202705	KVQSULQKRFNYNI-INIZCTEOSA-N	479.518	3.448	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2cn(C)c3ccccc23)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962975049	XHJFKAPLIQEEBH-WAIKUNEKSA-N	476.863	3.085	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@@H](c2ccc(N)nc2)c2[nH]c3ccccc3c2C[C@H]1[C@@H](O)CC(=O)O	963067435	QBSDMNKRLLVHEH-SPEDKVCISA-N	452.511	3.232	0	1	JGAF	
Cc1oc2nc(Br)nn2c1[C@]1(C)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963145075	MWKWWSJNIKIPBY-MLCYQJTMSA-N	498.359	3.360	0	1	JGAF	
COC(=O)c1nc(N)sc1[C@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2c(OC)ccc(OC)c21	963612582	SPAOTSMXLPLELA-RKNYENMMSA-N	469.563	3.364	0	1	JGAF	
NS(=O)(=O)Oc1ccc2cc(-c3ccc(NC(=O)c4ccc(F)cc4)cc3)c(=O)oc2c1	1772626868	QSIVMIBARBDTNA-UHFFFAOYSA-N	454.435	3.434	0	1	JGAF	
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)O[C@H](C(=O)NC1CCCCC1)c1no[n+]([O-])c1C)O2	1857630055	HMVISGHKGFYWKJ-DHLKQENFSA-N	487.553	3.064	0	1	JGAF	
C[C@H](C(=O)NC1CCCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@H](C)[C@H]2[C@H]1O	2356317531	ZECGYQXSFQLJRC-YECUZTBUSA-N	456.631	3.483	0	1	JGAF	
CC[C@]12C=CCN3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@@H]1Oc1ccccc1)[C@H]32	2356682134	FXGQSCPFAGCGFX-UKJTVNIXSA-N	490.600	3.157	0	1	JGAF	
C=C1C=C(C(=O)OCC)Oc2cc3c(c(OCCN4CC=C5N=CC=C54)c21)C[C@H](C(C)(C)O)O3	2356834587	KCSDUYHFRUIEQT-JOCHJYFZSA-N	464.518	3.160	0	1	JGAF	
COc1c(OC(C)=O)c(OC(C)=O)cc2c1-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2	1589462	AXTUXMYJCHPLDP-SFHVURJKSA-N	471.531	3.418	0	1	JGAF	
Cc1cc(C)c(S(=O)(=O)NC[C@]23C=C[C@H](O2)[C@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c(C)c1	8667468	JJIOOQFUBFXTKK-SMOZNVCYSA-N	486.977	3.057	0	1	JGAF	
O=C(O)C[C@H](NC(=O)[C@H]1CCCn2c(/C=C/C3CCNCC3)nnc21)c1cnc2ccccc2c1	26579230	MCDJJGKLMCJYFS-KXEJLBPOSA-N	474.565	3.049	0	1	JGAF	
CNC(=O)Nc1ccc(CNc2ncsc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cn1	28951859	APMQKHHNTLVDQD-UHFFFAOYSA-N	462.438	3.475	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2[C@H]2c4cccc(Cl)c4CCN2C3=O)cc(OC)c1OC	34799837	XEKMPCJIWGFDKK-XQBPLPMBSA-N	498.963	3.438	0	1	JGAF	
CC(=O)O[C@@H]1CC[C@@](C)(O)[C@@H]2O[C@H](C[C@@]1(C)O)[C@@H](C(C)C)[C@H]2OC(=O)/C=C/c1ccccc1	35454818	YJYNHMDZMPPIJI-HOYGTYCHSA-N	460.567	3.269	0	1	JGAF	
Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccccc1F	40860451	OUKGWHNUYSNLLP-UHFFFAOYSA-N	455.921	3.054	0	1	JGAF	
Cc1cc(S(C)(=O)=O)ncc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C	73279644	FYQLIQARPIHJIX-UHFFFAOYSA-N	463.560	3.024	0	1	JGAF	
Cc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OCCOCCN(C)C)co1	82074617	KYPPPCHQXYHTBE-DEOSSOPVSA-N	495.576	3.087	0	1	JGAF	
COc1cc2nc(N3CCC(N4CCCCC4)CC3)nc(NCCCN3CCOCC3)c2cc1OC	82119729	DZGQOIVJEXHKGK-UHFFFAOYSA-N	498.672	3.236	0	1	JGAF	
CCCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	82197199	QWBZXEYWWFDAIF-DQEYMECFSA-N	495.620	3.448	0	1	JGAF	
CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1)CC3	82200924	ADDRDAWAJZOHPO-KRWDZBQOSA-N	487.560	3.345	0	1	JGAF	
CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]1C	95687486	JUUMRWFYEIYVNC-XLNZFTOWSA-N	475.630	3.268	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC1CCCCC1)O2	95699350	HFDQWPVXCVDKRO-KMBOMGKYSA-N	458.603	3.309	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)CC1CCCC1	95701871	YTHOKDCUFQOJKO-KHYOSLBOSA-N	454.409	3.186	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccncc2)[C@H](CO)N3C)c1	95878198	OLUMYEVVXNOVFT-ZSQFBXSQSA-N	470.573	3.465	0	1	JGAF	
O=C(NC1CCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1CCc1ccccc1	95880887	HGFUITBTZQHEBU-KWNVVKLJSA-N	483.612	3.390	0	1	JGAF	
Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4nccn4C)CC3)C2)c2cc(C(F)(F)F)ccc21	101448344	IHLUBBXLGBYUJB-RZDIXWSQSA-N	489.546	3.264	0	1	JGAF	
O=C1CC[C@H](N2Cc3cc(CNC(=O)Nc4ccc(Cl)c(Cl)c4)ccc3C2=O)C(=O)N1	116083707	YXTVLLJONNNBNQ-KRWDZBQOSA-N	461.305	3.076	0	1	JGAF	
CS(=O)(=O)c1ccc(-c2cccc3nc(Nc4cccc(CN5CCOCC5)c4)nn23)cc1	148206490	CDBJZWXBFUHJLY-UHFFFAOYSA-N	463.563	3.376	0	1	JGAF	
CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=N[C@@H](C)[C@H](C)N3)[C@@H]2SC1	169290152	UAUCZSOMKAATEJ-OGPHDPQKSA-N	476.602	3.203	0	1	JGAF	
COc1ccc(-c2cc3c(O)c(C(=O)NCCC(=O)O)ncc3n(Cc3ccccc3)c2=O)cc1	169711024	GSUUTUVHTAXPDE-UHFFFAOYSA-N	473.485	3.031	0	1	JGAF	
Cc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(OCc3nccs3)n2)n1	205330952	MXDSMAKZLMOQFO-UHFFFAOYSA-N	473.566	3.200	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](CO)CC(C)C	299887624	ZEAYBKAIHWPBGY-VXNXHJTFSA-N	474.642	3.327	0	1	JGAF	
Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4ccc(S(N)(=O)=O)cc4[nH]3)c2)cc1	586930318	BPGUTBSAAJPBRF-UHFFFAOYSA-N	456.549	3.011	0	1	JGAF	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(Br)c(F)cc3[nH]2)c1	587229878	CYLHNQBOVNQHEM-UHFFFAOYSA-N	463.307	3.412	0	1	JGAF	
CCOC(=O)[C@H]([C@@H]1CCS(=O)(=O)C1)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587378121	UTBAYDCZDIYXNK-CIIINLIZSA-N	476.522	3.263	0	1	JGAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccn(Cn2cc(Br)cn2)n1	587869495	KTTGEFYOOYPUTF-UHFFFAOYSA-N	459.279	3.438	0	1	JGAF	
CCOC(=O)C(C(=O)OCC)c1cc(OCC)n(-c2n[nH]c(-c3ccccc3F)n2)c1OCC	587945156	IDSKRJGJIPRVGG-UHFFFAOYSA-N	474.489	3.409	0	1	JGAF	
COc1cc2c(cc1OC)[C@@H](c1c(N3CCSCC3)nc3ccccn3c1=O)N(C)[C@H](C)C2	962643477	XIGVOIYJJNIMKY-MWTRTKDXSA-N	466.607	3.231	0	1	JGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@H]1c1c(F)cccc1F	963685968	JLMUUXMMNGGLOB-QNWVGRARSA-N	452.457	3.168	0	1	JGAF	
Cc1cccc(CN2CCN(C(=O)[C@@H]3OC(C)(C)O[C@H]3C(=O)Nc3nc4ccccc4s3)CC2)c1	1772634414	ALGBVYSGEGZNHU-FGZHOGPDSA-N	494.617	3.408	0	1	JGAF	
C[C@@H](O)[C@@]12Cc3c(CO)c(CO)nn3C[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	1857596132	GZGJXQKFDGWRET-RRJBDMFDSA-N	470.654	3.341	0	1	JGAF	
Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2ccc(OCC3CCCCC3)cc2oc1=O	1911574895	JSWCMXDTDFFEEZ-UHFFFAOYSA-N	452.507	3.358	0	1	JGAF	
C[C@H](C(=O)O)[C@H](O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356454253	FAYYTQMQTAKHRM-KUYOIJHPSA-N	466.659	3.446	0	1	JGAF	
COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)CCc1c(C)c2ccc(O)cc2oc1=O	2356764574	RXQFOBFYWMVHAD-CVDCTZTESA-N	456.583	3.479	0	1	JGAF	
CCC(=O)CC[C@H](C=C[C@H]1[C@H](CC=CCCCC(=O)OC)[C@H](O)C[C@H]1OC(C)=O)OC(C)=O	2356801091	RIGNIEQLKLSKOL-OYTPZHDJSA-N	466.571	3.452	0	1	JGAF	
Cc1ccc2nc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccc5nonc45)C3)sc2c1	4104142	ZOSHJLPGCSGXEK-ZDUSSCGKSA-N	457.537	3.180	0	3	JGAF	
COc1ccc([C@H]2[C@H](C(=O)NCc3cccnc3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1	8671986	YPIGRKWSIVWLDO-RPWUZVMVSA-N	461.518	3.334	0	3	JGAF	
O=C(C[C@@H]1C/C=C/CC[C@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)NCCO	61948501	IGHLVEHMNFDNAF-YMVBJOCGSA-N	496.579	3.240	0	3	JGAF	
Cc1c(CN2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c(=O)n(-c2ccccc2)n1C	199271366	RERQFDBNMITZKC-UHFFFAOYSA-N	454.578	3.187	0	3	JGAF	
CCOC(=O)CC1(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)CCCCC1	2928154	TVAVLHCDLCYART-UHFFFAOYSA-N	487.416	3.293	0	1	JGAF	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	4050841	CUHALVCYCFGNCX-WOIRZILMSA-N	456.539	3.327	0	1	JGAF	
CC(C)[C@H](NC(=O)OCc1ccccc1)[P@@](=O)(O)O[C@H](C(=O)O)c1cccc(NC(=N)N)c1	16052374	MGJJGNQEZQSCJT-ZWKOTPCHSA-N	478.442	3.228	0	1	JGAF	in-vitro
COc1cccc(C(=O)NCCc2ccc(S(=O)(=O)N3CCN(C4CCCCC4)C3=N)cc2)c1	28092314	XEQLILVMXWIHAI-UHFFFAOYSA-N	484.622	3.241	0	1	JGAF	
OC[C@H]1O[C@@H](n2c(SCc3ccccc3)nc3nc4cc(Cl)c(Cl)cc4nc32)[C@H](O)[C@@H]1O	49014300	QNYKPMBYBADSLV-WOCWXWTJSA-N	493.372	3.190	0	1	JGAF	
Cn1cc(Nc2nc(-c3cccc(N4CCc5cc(C6CC6)ccc5C4=O)c3CO)cn(C)c2=O)cn1	68196850	QKCHXUAXLGVWIQ-UHFFFAOYSA-N	496.571	3.497	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1	82198077	MPSMXZBJJOVWHM-XZOQPEGZSA-N	497.592	3.024	0	1	JGAF	
O=S(=O)(NC1CCN(Cc2ccc(OCCO)cc2)CC1)c1cc(Cl)ccc1Cl	95785532	BLUUGJWPVNSJLG-UHFFFAOYSA-N	459.395	3.307	0	1	JGAF	
CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(C)cc4)cc3C(=O)N2C)O1	95888761	CMUVWOKPIDBKTN-CBQOVEMMSA-N	466.538	3.156	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(OC)c4)cc3C(=O)N2C)O1	95891680	KVLHGMAWKBJDOE-XKCSPQBFSA-N	496.564	3.246	0	1	JGAF	
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(CNc4cc[nH]n4)o3)nc2n1	143178097	UDHWKORROVDUFO-IRXDYDNUSA-N	490.568	3.070	0	1	JGAF	
Cc1nc([C@@](C)(CN2CC(F)(F)C2)NC(=O)c2cc(OCC(F)(F)F)c(C3CC3)cn2)no1	146396923	FYHMAXYVHNICNB-GOSISDBHSA-N	475.418	3.188	0	1	JGAF	
O=C(C[C@H]1C[C@H](CO)C1)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1	169702077	QURJJYMBLXNGPW-URSFVKLHSA-N	457.615	3.011	0	1	JGAF	
C[C@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)c2cnc(N)nc21	169707773	LGTOWZVMJJGOTB-CYBMUJFWSA-N	498.465	3.393	0	1	JGAF	
Cn1cnc(S(=O)(=O)N2C[C@H](c3ccc(F)cc3)[C@@H](Nc3cc(C(F)(F)F)ccn3)C2)c1	225906938	XGRLAWUVJPITTM-SJORKVTESA-N	469.464	3.242	0	1	JGAF	
O=C(C[C@H]1CC=CCC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO	254011734	IGHLVEHMNFDNAF-GIFXNVAJSA-N	496.579	3.240	0	1	JGAF	
O=C(N[C@H](Cc1nc2ccc(I)cc2[nH]1)C(=O)O)OCc1ccccc1	587203041	MWBGADAWZQOCOV-OAHLLOKOSA-N	465.247	3.090	0	1	JGAF	
COC(=O)[C@H]1CC[C@]2(CN1C(=O)OCc1ccccc1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587438932	RYQZJJQBILOJAJ-MPCDZSKCSA-N	451.475	3.156	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587608411	KVLHSHWMGUIJGS-GJZUVCINSA-N	476.437	3.153	0	1	JGAF	
COc1ccc([C@@]2(CNC(=O)CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587757337	UNYMPUGCJVFPOF-MCMMXHMISA-N	479.346	3.356	0	1	JGAF	
C[C@@H]1CCC[C@@H](C)N1CCNC(=O)c1cc(O)nc2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc12	621442695	SUOOPPYJGNJGPG-GUDVDZBRSA-N	488.654	3.496	0	1	JGAF	
CN1c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O	653843521	RDVHTWWUICGUOA-UHFFFAOYSA-N	480.512	3.154	0	1	JGAF	
COc1ccc([C@@H]2CC(=O)C[C@]3(N[C@H](C)Cc4c(OC)ccc(OC)c43)[C@@H]2n2cncn2)cc1	963604043	DMRZTEBKTHINEC-MZRUQFRXSA-N	462.550	3.421	0	1	JGAF	
C[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1cnc2ccncc21	1772581690	FZFNESJBCFJKQE-OAHLLOKOSA-N	458.551	3.168	0	1	JGAF	
CNC(=O)N1CCc2c(C(=O)N3CCC(c4cccc(F)c4C(F)(F)F)CC3)n[nH]c2C1	1772592690	PBOABBZHNNGSBL-UHFFFAOYSA-N	453.440	3.285	0	1	JGAF	
CC[C@H](O)c1cc(=O)c2c(O)c3c(cc2o1)O[C@](C)(CCc1ccc(N)c(CCOC)c1)[C@H](O)C3	2356320044	BNSQCPNBHUAJHA-MQMJORGGSA-N	483.561	3.400	0	1	JGAF	
CC(=O)O[C@@H](C[C@@H](CCC[C@H](C)O)OC(C)=O)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1	2356363461	KFLGDGMPVREPSY-FKRCVWNDSA-N	491.625	3.434	0	1	JGAF	
CO[C@@H]1[C@H](C)[C@H]([C@H](C)[C@@H]2O[C@]3(CCC(C)(C)O3)C[C@](C)(O)[C@@H]2C)O[C@](O)([C@H](C)C(=O)O)[C@@H]1C	2356696169	MEKKDXQUNDMCLK-LACXSCJDSA-N	472.619	3.179	0	1	JGAF	
COCCN1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4cncn4C)o3)C[C@@H]2C(C)C)CC1	2356872703	ZASMGEPUXPVEGL-FDFHNCONSA-N	456.635	3.131	0	1	JGAF	
COc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)cc(OC)c1OC	36387272	LNQOUFYWYTXSKU-QGZVFWFLSA-N	485.562	3.300	0	3	JGAF	
COc1ccc(-n2ncc(C(=O)N3CCN(C)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1	20575991	SRRMYOAZEAZQLK-UHFFFAOYSA-N	483.613	3.383	0	1	JGAF	
O=C(N[C@H]1CCN2C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@H]2C1)c1ccnc(Cl)c1	25205282	SATJHTYJJFQNRT-SWLSCSKDSA-N	468.819	3.363	0	1	JGAF	biogenic
O=C(NCc1ccn(-c2cc3[nH]c(=O)c(=O)[nH]c3cc2C(F)(F)F)c1)Nc1ccc(C(=O)O)cc1	26492598	FEIZTUVTFIGEKQ-UHFFFAOYSA-N	487.394	3.046	0	1	JGAF	
Cc1ccc(C(=C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c2nnnn2C)c2ccc(C)cc2F)c(F)c1	26750096	BQWLBHDIOOUYSS-QOCAVEGASA-N	484.503	3.207	0	1	JGAF	
Cc1ccc(S(=O)(=O)Nc2ccc(C)c(CC(=O)NCc3ccc(N)nc3C)c2O)cc1F	28570430	ODXUVRRNQXSLSK-UHFFFAOYSA-N	472.542	3.093	0	1	JGAF	
CCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)cc21	28954160	INTNFBLOCHQCER-UHFFFAOYSA-N	460.578	3.485	0	1	JGAF	
O=C(NC[C@@H]1CC(Br)=NO1)[C@H]1Cc2ccccc2N1C(=O)OCc1ccccc1	35952445	LIRVIUKLCZFMKI-FUHWJXTLSA-N	458.312	3.368	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1Cl	38217376	YIBHQTIQLGZXPQ-XQBPLPMBSA-N	468.937	3.429	0	1	JGAF	
CC(C)Oc1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1	71319331	JCBBGNMACVVSAK-AGHHOFFYSA-N	498.439	3.048	0	1	JGAF	
CN(C)CCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82084660	JLWQBZAIAVWBHM-HXUWFJFHSA-N	497.573	3.207	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H]3C(=O)NCCCN3CCCC3)cs2)c1	82085329	SKLGLEFOEXNCSI-NRFANRHFSA-N	472.611	3.034	0	1	JGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C(C)C	82166716	ZPCIIWFBXWKTLW-ZEQRLZLVSA-N	486.657	3.201	0	1	JGAF	
CCn1cc2c(Oc3cnc(C(=O)N(C)C)c(F)c3)cc(C(=O)Nc3cnc(C)cn3)cc2n1	95560526	YUOWWGGXVKBXNS-UHFFFAOYSA-N	463.473	3.435	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccn1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95680793	CTWNRTLHJUTSKJ-GLDPYIMESA-N	496.608	3.467	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95710092	JFHVJEMAJAKKSY-PNLZDCPESA-N	478.586	3.130	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CC5)CCCCN4[C@H]3CO)cc2)cc1	95875403	FCNLNHSJTRJKFE-ZNZIZOMTSA-N	461.606	3.217	0	1	JGAF	
OC[C@@H](O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(Oc4ccccc4)cc3)c2)[C@H](O)[C@H]1O	96286178	OJVXGYNLXQGFNL-UUFXTFJOSA-N	456.922	3.238	0	1	JGAF	
Cc1nnc(C)n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)[C@H]1CCOC1)c1cccc(F)c1	101330427	BWYQRSQZYRIDBK-IPKGGZNWSA-N	455.578	3.486	0	1	JGAF	
CC(C)C[C@H]1CN(C[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)CC(=O)N1	169325090	HAXJMYWWQDPFRR-HJOGWXRNSA-N	486.657	3.165	0	1	JGAF	
CCc1cccc(-c2nc(CNc3ccc(C(N)=O)cc3)[nH]c2C2=C[C@@H]3N=CCN[C@H]3C=C2)n1	169722337	RYMRPYBNRXDUEE-UNMCSNQZSA-N	453.550	3.110	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1CC[C@H](N)[C@H](F)CO1	216889427	GVRONTFMKDHPGJ-DYEKYZERSA-N	466.489	3.173	0	1	JGAF	
CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccn4ccnc34)cc2)CC1	221277742	ZWQFRMUPKJXNOW-UHFFFAOYSA-N	456.568	3.148	0	1	JGAF	
CC1(C)[C@H]2CC[C@]1(C)C[C@H]2NC(=O)[C@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C1CCCCC1	473135538	JGZDQIFIFHMKDO-ZKCPLKSISA-N	464.651	3.148	0	1	JGAF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(F)c(F)c(F)c2[nH]1	586935821	JGMLNXYJNZCLJO-LBPRGKRZSA-N	481.905	3.088	0	1	JGAF	
COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(S(N)(=O)=O)ccc5[nH]4)[nH]c23)cc1	586952734	GVFSQYGAUXEQQJ-UHFFFAOYSA-N	497.558	3.168	0	1	JGAF	
COC1CCC2(CC1)NC(=O)[C@@](O)(c1cc(C)ccc1C)[C@]21CC(=O)c2cc(C)cc(N)c2O1	587398896	GKYJOFFVKWSWLT-MNRDXSNASA-N	464.562	3.243	0	1	JGAF	
CC1(C)O[C@@H]2CO[C@]3(COC(C)(C)O3)[C@@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)[C@@H]2O1	587609568	NRCGGTXIUYLTLM-VNKYDURTSA-N	470.474	3.122	0	1	JGAF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(F)cnc32)cc1N[C@H]1CC[C@@H](F)C1	1772635549	DYBZYXWEMQGBKG-QIIPPGSGSA-N	462.476	3.096	0	1	JGAF	
CCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)cc1	1857760112	SFNMDOXBLCGZMQ-LJQANCHMSA-N	472.615	3.413	0	1	JGAF	
CCC(C=CC(N)=O)=CCC[C@](C)(O)C[C@H](C)[C@@H]1C[C@H](O)[C@H](C)[C@]2(C[C@H](O)[C@@H](C)[C@H](C)O2)O1	2356787788	BRDKYDDCHQOQKS-KBACWCPDSA-N	467.647	3.210	0	1	JGAF	
CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](O)[C@H](OC(=O)CC(C)=CC(=O)O)C[C@H](C)[C@@H]2[C@]1(C)C(=O)CCO	2356802258	SAJDXWMMKMNMKJ-KURFWDCDSA-N	450.572	3.142	0	1	JGAF	
CCCOc1ccc([C@@H]2CN3C(=O)CN(CCCO)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OC	2138929	CUXDBYHCWYZZKM-WTYVLRPYSA-N	491.588	3.379	0	1	JGAF	biogenic
NCCCNCCCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCCCC1	3992343	QFNTWMUHQSWSOL-VWLOTQADSA-N	474.690	3.395	0	1	JGAF	
N[C@@H](Cc1ccccc1)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	13807080	XNPYGVCNHOXQRJ-DSNGMDLFSA-N	494.528	3.455	0	1	JGAF	in-vitro
COc1cc(C[C@H](CO)[C@H](COC(C)=O)Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	14616727	FEYMFMQVFVXOPI-UXHICEINSA-N	492.565	3.311	0	1	JGAF	biogenic,in-vitro
COCCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1=O	25219399	JXQXLMHDHOUODP-ZBFHGGJFSA-N	463.456	3.102	0	1	JGAF	biogenic
C[C@H](Cc1cccc(CC(=O)NCC2CCCCC2)c1)NC[C@H](O)c1ccc(O)c(CO)c1	29131179	JQZOBQRWGAVKBV-BCHFMIIMSA-N	454.611	3.378	0	1	JGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(Cc2nc3ccccc3[nH]2)C1=O	34644465	KNVMNIVKKSUNLC-OZXSUGGESA-N	497.599	3.025	0	1	JGAF	in-vivo
CCc1ccc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2C(=O)N2CCc4cc(OC)cc(OC)c4[C@H]32)cc1	36248304	VFIYIAGXMXFOIY-IMSXRSKXSA-N	462.546	3.338	0	1	JGAF	
O=C(O)C[C@H](NC(=O)CCCNC(=O)c1cccc(-c2ccc(Cl)c(Cl)c2)c1)C(=O)O	45169072	IYNPMEGGYAIRCL-KRWDZBQOSA-N	467.305	3.215	0	1	JGAF	
COc1cc2nc(NCCCN3CCN(C)CC3)nc(NCCc3ccc(O)cc3)c2cc1OC	82128430	YKOHUPJILODMPB-UHFFFAOYSA-N	480.613	3.057	0	1	JGAF	
CC[C@@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1	82236021	MHKNJQBGYBXQIV-WVQWTBLQSA-N	498.668	3.201	0	1	JGAF	
CCN1c2ncc(NCc3ccc(OCP(=O)(O)O)cc3)cc2C(=O)N(C)c2cccnc21	95590646	ZQKKIGMCFDXGNA-UHFFFAOYSA-N	469.438	3.351	0	1	JGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C2CCC2)O3)cc1	95701158	NOXLWXGQIVECCW-QZTZHPFYSA-N	481.593	3.236	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(OC)cc4)cc3C(=O)N2C)O1	95889424	UPADMYAUSIELRV-SFLYRZDNSA-N	495.576	3.244	0	1	JGAF	
O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCc1cc(F)cc(F)c1	95905174	VYRLSVAEDHJUCK-XUVXKRRUSA-N	499.436	3.496	0	1	JGAF	
CO[C@]12CC3C[C@@H](C1)[C@@H](NC(=O)[C@@H](C)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)[C@H](C3)C2	100066031	RHLWLLOOQKGFSE-JYFIEBFBSA-N	466.548	3.321	0	1	JGAF	
COc1ccc([C@H]2SCC(=O)N2NC(=O)c2cc(OC)ccc2Br)c(OC)c1	103191230	ZNLFPCBTWVOJSY-LJQANCHMSA-N	467.341	3.394	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)cc1	115312640	MAVUMCVBJPRJSR-UHFFFAOYSA-N	452.511	3.345	0	1	JGAF	
COC(=O)C(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1	116255905	LKYXQBDSGMMSPN-XMMPIXPASA-N	494.866	3.321	0	1	JGAF	
C[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccc2ccccc2c1	143847729	QNCLMSLBBOZJSS-JFENUBAZSA-N	454.494	3.205	0	1	JGAF	
O=C(Nc1ccc(O[C@@H]2CCCN(C(=O)C3CCOCC3)C2)cc1)N1Cc2ccncc2C1	166586248	NLJDEXZJLVKALA-HSZRJFAPSA-N	450.539	3.426	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1	169294701	ZEABYCXQNJNAHU-KDXDQFODSA-N	467.613	3.447	0	1	JGAF	
O=C(/C=C/CN1CCS(=O)(=O)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1	169311848	OBIDTTZXDSPDMR-OWOJBTEDSA-N	495.989	3.453	0	1	JGAF	
COc1cc(C2CCNCC2)ccc1Nc1nc(Cc2ccccc2F)n2cnnc2c1C(N)=O	200877407	BJXAFZDWUHDENF-UHFFFAOYSA-N	475.528	3.172	0	1	JGAF	
CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(CCCCN4CCN(Cc5ccccc5)CC4)C(=O)[C@H]31)[C@H](C)C2	253668295	XBSXKHOEIJSSGQ-GTPXKOHUSA-N	493.648	3.103	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C[C@@H]4CCCO4)ncc3F)C2)cc1	261182328	WIYWGWJJDGGKCL-ORYQWCPZSA-N	457.550	3.086	0	1	JGAF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(c1cc(S(=O)(=O)O)c(OC)cc1O)[C@@H](C2)C3=O	587451322	WVFSSUQXJYLZRQ-BXKMTCNYSA-N	468.483	3.347	0	1	JGAF	
COc1cc2c3c(c1)O[C@]1(C(=O)c4c(O)cc(O)cc4O[C@H]1c1ccc(O)cc1O)[C@@H](C2)C3=O	587455290	LTEXTLQLGAOSHK-JNHXJRNOSA-N	462.410	3.020	0	1	JGAF	
CC(C)CN1C(=O)C(=O)N[C@@H]2C[C@@H](c3noc(-c4cccc(NC(=O)c5ccco5)c4)n3)CC[C@H]21	618016505	PQQUCMPRQZUBQJ-KFKAGJAMSA-N	477.521	3.201	0	1	JGAF	
Cn1ncc2c1CN(C1=Nc3c(C(N)=O)cccc3[C@@H](NCc3c(F)cccc3C(F)(F)F)N1)C2	1857756930	MFJHTVYTCXOXQB-NRFANRHFSA-N	487.461	3.072	0	1	JGAF	
CC(F)(F)[C@H]1OC(=N)N[C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F	1857758471	DKIWJWSKVCKJPV-RLFYNMQTSA-N	459.375	3.305	0	1	JGAF	
Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2ccc(OCc3ccc(F)cc3)cc2oc1=O	1911574844	ZEDBYPMEKAQCCZ-UHFFFAOYSA-N	464.449	3.117	0	1	JGAF	
Cc1cc(C)c(S(=O)(=O)NCC2CCC(C(=O)N3CCC4(CC3)OCCO4)CC2)c(C)c1	2938289	OLQVIKRTBILDLQ-UHFFFAOYSA-N	464.628	3.062	0	3	JGAF	
CC(C)[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	20141130	RTRQFNIJVIMWIH-QHCPKHFHSA-N	452.534	3.104	0	3	JGAF	
C[C@H]1COc2cc(Br)ccc2S(=O)(=O)N1Cc1cn(Cc2ccccc2)nn1	96020634	FOVDYBJAOMAYIS-AWEZNQCLSA-N	463.357	3.061	0	3	JGAF	
COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(Cl)c3)oc12	1902939	WULPJIRUFNYGBL-YADHBBJMSA-N	496.947	3.379	0	1	JGAF	
Nc1cccc(CNC(=O)CN2CCCC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1	13588646	JUWIYVMIDGIDGD-VWLOTQADSA-N	470.573	3.363	0	1	JGAF	
CCCCOc1ccc(S(=O)(=O)n2cnc3c2c(=O)n(CCCC)c(=O)n3CCCC)cc1	28234286	JEFLLNDHXSBZPS-UHFFFAOYSA-N	476.599	3.376	0	1	JGAF	
C[C@]12CC[C@@H]3c4cc(I)c(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O	28469068	KCPWKXLAAQJJBI-JPVZDGGYSA-N	475.348	3.299	0	1	JGAF	
CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)C1=NO[C@@H](C(O)(C(F)(F)F)C(F)(F)F)C1	34637788	LRRYYLSDDWOPIE-UONOGXRCSA-N	484.393	3.056	0	1	JGAF	
O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1cccc(I)c1	40465413	OEZNQVBGZRHLBW-PZJWPPBQSA-N	463.315	3.165	0	1	JGAF	
CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccc3c(c2)OCO3)n2nccc2N1	40879733	UVHDMDGPMFAAMI-XMMPIXPASA-N	461.497	3.389	0	1	JGAF	
C[C@H](NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)N(C)C	64559162	LWCKGFHIVSAQMU-NSHDSACASA-N	457.836	3.108	0	1	JGAF	
Cc1c2c(=O)[nH]n(CCN3CCN(c4ccccc4F)CC3)c(=O)c2c(C)n1-c1ccccc1	72118786	SFELEHLMJDPBIO-UHFFFAOYSA-N	461.541	3.059	0	1	JGAF	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)NCC1CCCCC1	82070991	FLHCHUWKIBRQRT-NRFANRHFSA-N	472.611	3.272	0	1	JGAF	
CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)C(C)(C)C)CC3	82201419	WZGZVMGCBHPTMM-OAHLLOKOSA-N	467.570	3.078	0	1	JGAF	
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1[C@H](O)C[C@@]2(O)CCc1ccc(F)cc1C(N)=O	95559260	VKYXFJWDROICHX-AFESJLNVSA-N	465.500	3.324	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1ccccn1)[C@@H](C)CO2	95693231	ZTXXWNNQGVNFQF-YDIMBITNSA-N	496.608	3.467	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95700642	LNRIBOHVYUDTIQ-DNVFCKCGSA-N	489.638	3.174	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc1ccccc1)O2	95715803	XOQAGRGUPRAFCB-PWDATIAQSA-N	451.567	3.036	0	1	JGAF	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]2N1CC1CCCCC1	95797960	NWEUAJFTHGXSRQ-KZKYLIHBSA-N	466.578	3.241	0	1	JGAF	
COc1ccc(-c2cn(CC[C@H]3CC[C@@H](NC(=O)Nc4ccc(F)cc4)[C@@H](CO)O3)nn2)cc1	95865092	KRKKQZQOOOXOMI-MQSCRBSSSA-N	469.517	3.213	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccncc2)[C@@H](CO)N3C)c1	95878197	OLUMYEVVXNOVFT-DFCKQENNSA-N	470.573	3.465	0	1	JGAF	
COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1	95888411	UEMGDHPMGQFWDS-DSKINZAPSA-N	456.470	3.022	0	1	JGAF	
Cc1c(N2CCCCC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F	116980273	MXRPMUUAHLWKDS-QFIPXVFZSA-N	454.521	3.335	0	1	JGAF	
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OCCCC(=O)NO)cc1	139703212	NOYOKQGXSCWVMZ-UHFFFAOYSA-N	475.885	3.487	0	1	JGAF	
COC(=O)CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@H]21	145429871	VTGDXEOYAHUUHD-DCLXLUIPSA-N	496.435	3.155	0	1	JGAF	
CN(C(=O)c1nccs1)[C@H]1CCCN(c2nc(Cl)nc3cc(N4CCOCC4)ccc23)C1	146707081	JCKRICMQTRLACH-INIZCTEOSA-N	473.002	3.317	0	1	JGAF	
CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2OC(C)(C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	169334736	UINZLGSQQOZJHN-NYKUHLLHSA-N	497.558	3.095	0	1	JGAF	
CO[C@H]1COCC[C@@H]1N[C@@H]1C[C@H]2SCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	169334776	URXQHSAYAAUXTD-XJESJRCUSA-N	485.572	3.033	0	1	JGAF	
COC(=O)[C@@]1(Cc2ccccc2)CCc2cnc3c(-c4ccc(S(C)(=O)=O)cc4)cnn3c21	299827307	GDSWJWALOTUCAM-RUZDIDTESA-N	461.543	3.400	0	1	JGAF	
COc1ccc2c(c1)CC[C@@H]1C(NC(=O)N[C@@H](Cc3ccccc3)C(=O)O)=C(C(=O)O)S[C@H]21	299858692	GQBBINCLLKVUPP-WSTZPKSXSA-N	468.531	3.337	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@@H](O)c2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1	299880949	NDJDZKLYRYWUSO-BWKHYTDRSA-N	498.557	3.277	0	1	JGAF	
CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)c1	299888027	ZUFRDHFVHRFFJE-SSPYTLHUSA-N	465.550	3.361	0	1	JGAF	
O=C(c1ccccc1)c1ccccc1OC[C@@H](O)CN1CCN(c2cccc3nc(O)oc23)CC1	473145455	VMATVFNOMSFWNE-FQEVSTJZSA-N	473.529	3.326	0	1	JGAF	
COC(=O)c1cc(Br)c2[nH]c(CCC(=O)c3ccc(S(C)(=O)=O)cc3)nc2c1	586927749	XIWVVPURAWLRFK-UHFFFAOYSA-N	465.325	3.331	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)NCc3nc4ccnc(Br)c4[nH]3)cccc12	586941878	PANGFQGXVPRUOZ-UHFFFAOYSA-N	460.357	3.418	0	1	JGAF	
CC(C)(C)OC(=O)Nc1nnc(Cc2nc3ccc(I)cc3[nH]2)s1	587024178	PERLYWKDYOOPOL-UHFFFAOYSA-N	457.297	3.957	0	1	JGAF	
CCOC(=O)C(=O)NC[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587332315	DECSHMIZQZQPKO-BKMJKUGQSA-N	463.461	3.465	0	1	JGAF	
O=C(C[S@@](=O)Cn1cc(Cl)cn1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587657706	FJUPRJVPUCYFIL-WJOKGBTCSA-N	462.865	3.238	0	1	JGAF	
COc1cccc(-c2noc(C3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)n2)c1	653757212	WVSZGCKFLPWZAL-VWLOTQADSA-N	496.518	3.382	0	1	JGAF	
CCOC(=O)C(C(=O)OCC)[C@]1(c2ccccc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962732005	VUXSWDBFLAQUNY-FDDCHVKYSA-N	463.452	3.318	0	1	JGAF	
CN(CC(=O)O)c1ccc(C(F)(F)F)cc1[C@H]1N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963238789	WKHRLGGMVKUMDK-GHTZIAJQSA-N	459.424	3.463	0	1	JGAF	
CCOC(=O)c1cc([C@]2(C)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)n[nH]1	963420582	XFWOBMBIHIGCAU-RXFWQSSRSA-N	472.501	3.483	0	1	JGAF	
Cc1ccc2nc(N3CCN(C(=O)C4CCS(=O)(=O)CC4)[C@H](c4ccccc4)C3)[nH]c2c1	1772582856	MPRSCXNPDNPXIR-QFIPXVFZSA-N	452.580	3.086	0	1	JGAF	
OC[C@@H]1[C@H](O)C[C@@H](NCc2cccnc2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1	2356288703	JLAZZHRZNYJGKU-CIAFKFPVSA-N	458.484	3.248	0	1	JGAF	
COc1ccc2c(c1)[C@H](OCCC1=C[C](N)NC=C1)[C@@H]([C@@H]1COc3ccc(OC)cc3[C@@H]1O)CO2	2356829798	MRRKMQBUXAVECD-ZKBLBJRCSA-N	479.553	3.394	0	1	JGAF	
COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)c2ccc(Cl)cc2)c1	198623617	MCOVITZLNJEWNS-FGZHOGPDSA-N	469.969	3.261	0	3	JGAF	
CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)COCC(=O)N3CCN2CCOCC2)c1	205232670	BOVPONGZEGWIBP-UHFFFAOYSA-N	451.567	3.031	0	3	JGAF	
O=C(NCCc1ccccc1F)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1	791319	MAYIMJUDTNZHFM-NFBKMPQASA-N	454.546	3.155	0	1	JGAF	
COCCCN(C(=O)c1ccc(C)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21	2492716	LFECJJXPNRAUPL-XMMPIXPASA-N	493.604	3.478	0	1	JGAF	
COc1cc2c(cc1OC)[C@@H](C(=O)N1CCC(C(N)=O)CC1)[C@H](c1ccc(SC)cc1)N(C)C2=O	4176519	FUMRWITZIQNBIL-PKTZIBPZSA-N	497.617	3.060	0	1	JGAF	
Cc1sc2ncn(CC(=O)NC3CCCCCC3)c(=O)c2c1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1	9935748	FDKWAQORMUYOMH-HZPDHXFCSA-N	494.683	3.272	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(OC)nc4)cc3)cc2n(CCC)c1=O	13678902	PFFCZHNKBAGBLM-UHFFFAOYSA-N	491.548	3.399	0	1	JGAF	
COc1cc2nc(N3CCN(C(=O)c4ccc(C(C)=O)o4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC	28713896	HDPKXGPZKXRUAV-ZWKOTPCHSA-N	479.537	3.298	0	1	JGAF	
O=C(N[C@@H](C(=O)N1CCC(CN2CCC(O)CC2)CC1)c1ccccc1)c1ccc2cc[nH]c2c1	28957266	YTSSTGPHRMFMRV-AREMUKBSSA-N	474.605	3.334	0	1	JGAF	
CCO/C(O)=C1\C(COCCn2ccnn2)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	29479717	ZAJHCZHMCSUPTQ-ABDBUPHLSA-N	460.918	3.440	0	1	JGAF	
COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCCO)c4)c3n2)cc(OC)c1OC	36348704	KCPYEJIKVVXTBW-UHFFFAOYSA-N	477.521	3.302	0	1	JGAF	
CN1CCN(CC(=O)N[C@@H]2CC3(N(C)C)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1	40395363	JMAOZDWVBBGYDL-IEVNGSTESA-N	460.666	3.400	0	1	JGAF	
CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-c4ccccc4)nn3)CC2)c2ccccc21	40957627	FUWNOSZLTKKNOU-UHFFFAOYSA-N	463.563	3.489	0	1	JGAF	
COc1cc([C@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O[C@@H]2CN)ccc1O	72175795	MIUAGTJDKDRILK-HYBUGGRVSA-N	479.441	3.131	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C	95679720	SXVAQUNRXWTBNN-JLHGSKIFSA-N	486.638	3.498	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1	95731754	WYZAJQOJJPDCBL-SPYBWZPUSA-N	482.419	3.103	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccccc3)ccc2O[C@H]1CN(C)C	95826284	VPMPLFBICILMPX-IXFSTUDKSA-N	454.571	3.041	0	1	JGAF	
COC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O	95872184	UNXUVQNLDIFJJL-YTFSRNRJSA-N	460.530	3.388	0	1	JGAF	
Cc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)O)O[C@@H]1CO2	95889264	URAYWVCNRSIXCX-NBHGPNQESA-N	453.495	3.494	0	1	JGAF	
O=C(c1ccc2c(c1)OCO2)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2	95893402	JHPPSNYEAFBGES-LZCXECNNSA-N	472.497	3.133	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F	95900703	UWAUWNPQHFTMFN-YESOXSADSA-N	486.515	3.404	0	1	JGAF	
COc1ccc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@H]3c2ccc(-c3cccc(OC)c3)cc2)cc1	100105952	JPTUBZDLICIFHF-LNWKWYTESA-N	450.560	3.499	0	1	JGAF	
CN1CCN(CCCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2c(F)cccc2Cl)CC1	104282752	HKBNNGRTOBGJBO-GMAHTHKFSA-N	458.965	3.325	0	1	JGAF	
Cn1c(N2CCO[C@@H](c3ccc4c(c3)C(C)(C)CC(=O)N4)C2)nc(-c2ccncc2F)cc1=O	113089743	OXRNNQGKIFWJAV-OAQYLSRUSA-N	463.513	3.179	0	1	JGAF	
CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cc5cc(C(N)=O)ccc5[nH]4)c3)cc2C1	167960303	LGUJCOHTCCZMRF-UHFFFAOYSA-N	481.556	3.437	0	1	JGAF	
C[C@@H]1C[C@@]2(O)C(=O)[C@]3(C)[C@H]4[C@H](OC(=O)/C=C/c5ccccc5)C(C)(C)[C@@H]4CC[C@]3(C)[C@@H](O)[C@@H]2[C@@H]1O	255193558	AJMBKJHYKRJOBP-ZVSPKAHESA-N	482.617	3.382	0	1	JGAF	
COc1ccc(CCCC(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H](C)CO)cc1OC	299884131	SNSWSRSQIXRJIU-PMOQBDJRSA-N	490.641	3.090	0	1	JGAF	
Cc1cc(F)ccc1C(=O)Nc1cc(-c2cccnc2)nc(NCCCN2CCOCC2)n1	653735565	PKGNBXDILOHBTF-UHFFFAOYSA-N	450.518	3.373	0	1	JGAF	
CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3cccc(C(=O)OC)c3s2)CC1	653807604	YMYCSUJYWFWWRV-SFHVURJKSA-N	483.623	3.453	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@@H](c2c[nH]ccc2=NC(=O)C(C)(C)C)c2scnc2C[C@@H]1C(=O)O	963132372	AQCHNHZAIYEJFH-CVEARBPZSA-N	460.556	3.280	0	1	JGAF	
Cc1cc2c(cc1O)[C@]1(CCC(c3ccc(S(C)(=O)=O)cc3)=C1Br)N[C@H](C(=O)O)C2	963525495	NFCCIEXXCGHFHA-AVRDEDQJSA-N	492.391	3.498	0	1	JGAF	
O=S(=O)(c1ccccc1)N1C[C@H]2O[C@@]34CC[C@H]1[C@H]2[C@]31CCN(CC2CC2)[C@H]4Cc2ccc(O)cc21	1772656451	BKQBFRVSDQFWGQ-HZQMJYJGSA-N	492.641	3.291	0	1	JGAF	
Cc1ccc(NC(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1	1857545382	HFASZQOMRWHMHI-UHFFFAOYSA-N	478.524	3.243	0	1	JGAF	
CCn1ccc(=NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCO)c3c2)[nH]1	1857583704	XSEAEUOBJASWSI-UHFFFAOYSA-N	481.556	3.203	0	1	JGAF	
CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)O)cc2C)n1)[C@@H](CC)N(O)C=O	1857604897	JUMCUDCHALIQEG-NFBKMPQASA-N	498.580	3.381	0	1	JGAF	
CC(=O)O[C@H]1CN(Cc2cccc3ccccc23)[C@H](CCCCCN)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	1857614472	XFPLXTCMKRDBED-HVWQDESWSA-N	484.593	3.338	0	1	JGAF	
CCC[C@](C)(O)[C@@H]1C[C@@]23C=C[C@@]1(OC)[C@@H]1Oc4c(OC(C)=O)ccc5c4[C@@]12CCN(C)[C@H]3C5	2356631695	LFYBMMHFJIAKFE-SRIGNNRSSA-N	453.579	3.383	0	1	JGAF	
CC(=CC[C@]1(c2ccccc2N(C)C)CCN(C)C1=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O	2356687664	XLHYVWRKSMQHFF-AJTFRIOCSA-N	463.578	3.001	0	1	JGAF	
Cn1cc(CN2C(=S)N(CC3CCCCC3)[C@@H]3[C@H]4C[C@H](O)[C@@H](OC4=O)[C@@H]32)c2ccccc21	2356849614	PXGDHHMFCUSMRW-OOWPADAASA-N	453.608	3.205	0	1	JGAF	
Cc1cc2c(cc1C)-n1nnnc1[C@@H](N1CCN(c3ccccn3)CC1)C(c1ccc3c(c1)OCO3)=N2	95600187	VSKINCNOVZXYOH-SANMLTNESA-N	494.559	3.401	0	3	JGAF	
COc1ccc([C@@H]2[C@@H](C(=O)NC[C@H]3CCCO3)CCC(=O)N2c2ccc3c(c2)OCO3)cc1	250582085	OLCUETBBKUZITO-JXALWOEJSA-N	452.507	3.203	0	3	JGAF	
COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC	4042058	OSAIGZQNNOSULS-RDCABSMISA-N	497.592	3.290	0	1	JGAF	
CC(C)c1nc(Nc2ccn(C)n2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O	14978028	WJKPEOOFIOXKEA-RKQNLGICSA-N	469.517	3.483	0	1	JGAF	
CN1CCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1	22930697	CNPLEVGVGWVFGT-UHFFFAOYSA-N	467.573	3.040	0	1	JGAF	
N[C@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21	26575911	BSLIFHYKMHFYPS-RUZDIDTESA-N	492.631	3.352	0	1	JGAF	
COc1cccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)c1	28461828	UGLIQHXKWLDYSJ-MOPGFXCFSA-N	456.612	3.326	0	1	JGAF	
COc1ccccc1-c1ccc(C(=O)N(C)[C@H]2CCN(C(=O)N(C)[C@@H]3CCN(C)C3)C2)s1	28464293	KDGZHRKBPISWRM-MSOLQXFVSA-N	456.612	3.326	0	1	JGAF	
Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CN6CCNCC6)c45)ccc32)c1	28817158	ZCTRJOQXUHMAGQ-UHFFFAOYSA-N	456.529	3.415	0	1	JGAF	
Cc1cc(NC(=O)N[C@H](C)C[C@@H](O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1	29129841	ITFWHVWTUPHVKE-LJFZDNNRSA-N	495.603	3.498	0	1	JGAF	
CC(C)C[C@@H](CC(=O)OC(C)(C)C)NC(=O)C1=NO[C@H](C(O)(C(F)(F)F)C(F)(F)F)C1	35862618	DDFGGFJZDBWIBY-JQWIXIFHSA-N	464.403	3.250	0	1	JGAF	
CC(C)NC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3cccs3)[C@H](O)CC[C@@H]2[C@]1(C)CO	43553832	KKDKJQYAUGRYHR-BXAZWGAJSA-N	466.644	3.443	0	1	JGAF	biogenic
COc1ccc(S(=O)(=O)NCCc2ccccc2Br)cc1NC1CCN(C)CC1	58599265	OOMXEQZJZWBIOK-UHFFFAOYSA-N	482.444	3.485	0	1	JGAF	
O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)C[C@@H](c1ccccc1)c1ccccn1	62225192	JAJKTVWESQDZDB-GMAHTHKFSA-N	490.512	3.486	0	1	JGAF	
Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccn3)c2cc(=O)n1C[C@@H]1CCOC1	64447155	AUIALHSAPYYLKN-KRWDZBQOSA-N	473.558	3.352	0	1	JGAF	
COc1cc(-c2nc(N3CCOCC3)ncc2C(=O)N[C@H]2CCCC[C@H]2C)cc(OC)c1OC	82143388	XJCMEDDKKPLELV-APWZRJJASA-N	470.570	3.315	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2cccnc2SC)C1	82198252	NKSVOVVTNGJQPZ-NRSPTQNISA-N	457.596	3.053	0	1	JGAF	
CN(CCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1)c1ccccc1	82212350	PJFGZHASXRXPDX-ZCYQVOJMSA-N	479.625	3.299	0	1	JGAF	
C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(C(C)(C)C)cc3)cc2)CC1	95578846	QGUIATORHZBICZ-UHFFFAOYSA-N	497.661	3.412	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)[C@H]2CCCN2C)OCc2ccccc2-c2ccccc2C1=O	95662770	PIMBJQHAALXIRA-SJRZMVRYSA-N	493.648	3.264	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2ccccc2F)C[C@H]1C	95690250	JPQILOCSRFKHEV-XVTZWQNCSA-N	485.556	3.431	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C	95693051	VFFXTZRIOLHXNX-SRGWNRLKSA-N	484.597	3.451	0	1	JGAF	
C[C@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1)c1ccccc1	95885642	ZKOFYXRBCVEMOR-IPVWATMDSA-N	467.566	3.095	0	1	JGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CCC(F)(F)F)O1)N1CCC(Cc2ccccc2)CC1	95886971	YGBVORFUQJJSMO-YCAMKHIRSA-N	498.586	3.420	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccncc1	95899515	RVESGBPUVNHQRV-GUAAGHCTSA-N	494.592	3.237	0	1	JGAF	
COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1	95899559	IIKGLJNRUWVACF-UNMCOINBSA-N	480.561	3.135	0	1	JGAF	
C[C@H]1C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23OC(=O)/C=C/[C@@H](C)[C@H]1O	101651555	JDIDLBCBCVLVMU-VMDJECRZSA-N	465.590	3.198	0	1	JGAF	
C[C@@H](NC(=O)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1)c1ccnn1C	114891566	XOVZEOLIOJODHZ-LJQANCHMSA-N	458.566	3.417	0	1	JGAF	
Cn1c(=O)c2c(CC(=O)Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)cs3)nsc2n(C)c1=O	116860508	ODCGQSLLUGLMSU-UHFFFAOYSA-N	499.471	3.156	0	1	JGAF	
O=C(O)[C@H](O)CC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(O)c1)C2)Cc1cccc(F)c1	166079330	AZCTTZMDTGYDBD-NQRVTCLYSA-N	470.541	3.106	0	1	JGAF	
O=C([C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CC2(COC2)C1	207322918	GZRNAUJFOJJKIU-GFCCVEGCSA-N	479.587	3.302	0	1	JGAF	
CC1(C)O[C@H]2CC(=O)O[C@]2(C)[C@H]1CC(=O)C[C@H]1C(=O)CC[C@]23C[C@]12C(=O)O[C@H]3c1ccoc1	238783015	LSEULWBQXSINKV-JQVUJNDVSA-N	456.491	3.082	0	1	JGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NC[C@H](C)O	299880551	MLZVGCDLFAYOST-KDPVLRAPSA-N	458.599	3.162	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)CC1	586926480	PRGSBMYSDKVNAD-UHFFFAOYSA-N	492.989	3.211	0	1	JGAF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(CCO)cc5[nH]4)nc3n2)cn1	587129152	CPWMMGPNFBSAJY-UHFFFAOYSA-N	452.469	3.142	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc(CNC(=O)c3ccc(NC(=O)OCC)cc3)[nH]c2c1	587228795	RNILWDQSLAZJBJ-UHFFFAOYSA-N	473.555	3.140	0	1	JGAF	
COCCCNC(=O)C1=C(N)Oc2ccccc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	587755729	OVRKSAVZZGAQJT-ZAMGYDSWSA-N	490.373	3.081	0	1	JGAF	
COc1cnc(-c2cc(-c3ccc(F)c([C@]4(C)C[S@]5(=O)=NCCCCN5C(=N)N4)c3)on2)cn1	653784903	YLZAEXFJSJVFKG-RIPCNWKXSA-N	485.545	3.178	0	1	JGAF	
COc1ccc2c(c1)[C@@]1(N[C@H](C(=O)O)Cc3cccc(F)c31)C(=O)[C@H](c1ccc(OC)c(OC)c1)O2	962909131	VZCFCKCVJDWAGT-SZJUTTIESA-N	493.487	3.397	0	1	JGAF	
COc1cc(OC)nc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)n1	963066088	LPLTXUVJIIKDCE-HOIFWPIMSA-N	498.536	3.062	0	1	JGAF	
CC[C@@]1(c2ccc(O)c(OC)c2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963670010	XPGCAYZZMMTHAM-LXWOLXCRSA-N	490.556	3.086	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)COC3)ccc1NC(=O)Cc1cccc(OC)c1C	1857572421	OBGSZPABGGMAKH-UHFFFAOYSA-N	459.506	3.370	0	1	JGAF	
COC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1	1857576086	OPUXIAHMXLNJDG-OAHLLOKOSA-N	487.553	3.443	0	1	JGAF	
CCCCCc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@@H]21	2356408881	RLNFNROPMJJITF-UXDHVRNGSA-N	476.610	3.209	0	1	JGAF	
CCO[C@@H](C[C@H](O)C(=O)OC)c1c(O)c(OC)c(C)c2c1Oc1c(C)cc(O)cc1OC2=O	2356809069	ANDMQMLAINBTIK-KBPBESRZSA-N	462.451	3.050	0	1	JGAF	
CNC(=S)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	760071	JUZBGHRIJDKWLY-QHCPKHFHSA-N	496.677	3.357	0	1	JGAF	
COc1cccc(CCNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)c1OC	790969	PIGKDCOSKLHCCW-GGAORHGYSA-N	496.608	3.033	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1	4310322	XLHNDBHRHGVWNM-HYVJGQCMSA-N	471.941	3.186	0	1	JGAF	
Cc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)[C@@H](CS(=O)(=O)Cc2cccc(F)c2)N3)cc1	8596096	BPNPMAOKRLYQPY-HSZRJFAPSA-N	481.549	3.412	0	1	JGAF	
COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)c2cc(-c4ccc(C)o4)n[nH]2)CCO3)CC1	11970901	IAYPPUJGOOQNRU-UHFFFAOYSA-N	478.549	3.398	0	1	JGAF	
Cc1nnc(N2CCN(C(=O)NC[C@@H]3CCCO3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12	20597910	IEIICUNATMURHG-IBGZPJMESA-N	469.977	3.096	0	1	JGAF	
Cc1ccc(S(=O)(=O)Nc2ccc(OCCCNc3nc(N)nc(O)c3N=O)cc2)cc1	27733261	XYZLFVCQNWLBJR-UHFFFAOYSA-N	458.500	3.153	0	1	JGAF	
CC(C)C[C@H](NC(=O)c1ccc(C(=O)N(CC(C)C)[C@H](C)C(=O)O)cc1OC(C)C)C(=O)O	28770716	WNHAFNGMVCOVIA-APWZRJJASA-N	464.559	3.274	0	1	JGAF	
OCCNCc1ccc(-c2ccc(OC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1	29047256	GPEGJNMQIZITBH-SANMLTNESA-N	480.515	3.272	0	1	JGAF	
C[C@H](Cc1ccc(Oc2ccc(C(=O)O)cc2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)[nH]c12	40576901	PZVGASVYVFZDPC-APWZRJJASA-N	477.517	3.307	0	1	JGAF	
COc1ccc(-n2c(C)nc(C(=O)NC[C@@H](O)CN3CCN(c4cccc(C)c4C)CC3)c2C)cc1	72105997	OTXWCDFQYUUSSP-XMMPIXPASA-N	491.636	3.027	0	1	JGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3cc(F)ccc3C)nc(NC[C@H](C)O)c2cc1OC	82118143	VTXKDBGKHQYUHP-INIZCTEOSA-N	485.560	3.096	0	1	JGAF	
COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)C[C@@H](C(C)C)N3)cc1	82206616	PTNRVLPZMBHFOT-FQEVSTJZSA-N	466.513	3.046	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C	95689572	DJUMVAZPGRPTOB-ZOCZFRKYSA-N	460.600	3.108	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1cccnc1)[C@H](C)CO2	95689963	WCPNWHOTSKXGIK-YZZKKUAISA-N	482.581	3.077	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95700641	LNRIBOHVYUDTIQ-YDHSSHFGSA-N	489.638	3.174	0	1	JGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C2CCC2)O3)cc1	95701163	NOXLWXGQIVECCW-YTZAWJCFSA-N	481.593	3.236	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C3=CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95702575	AONCZUODVALRMV-JBYIUTFZSA-N	458.603	3.309	0	1	JGAF	
O=C(Nc1nccs1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]2N1CC1CCCC1	95878998	ICHDXRBJKMCDHS-RLBLXZPPSA-N	491.617	3.159	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CC3)CC[C@H]21	95888839	PDWGCIAAABWUDQ-FJIJXJHWSA-N	477.561	3.236	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3cccc(F)c3)O[C@H]1CO2	95889207	OSUAFHLYKYTXBE-NWSQWKLXSA-N	498.555	3.054	0	1	JGAF	
COc1ccc(-c2nnc(N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)o2)cc1	96923036	HLZWSANZEUNVKV-UHFFFAOYSA-N	450.520	3.409	0	1	JGAF	
C[C@@H](CCC[C@@](C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	137499868	XZDHXPDYLPEFQI-QIVYBLHGSA-N	452.676	3.498	0	1	JGAF	
N#Cc1ccc2c(c1)CN(C(=O)Nc1ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc1)C2	166720884	WJQCOYBSKMCUIO-UHFFFAOYSA-N	469.501	3.297	0	1	JGAF	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)C(=O)[C@@]31C	504757581	FBNICBOQSVVXBF-SBHYSVKGSA-N	452.555	3.295	0	1	JGAF	biogenic
CCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587761102	OIYFAMSQCZUQLY-VQZRKKFQSA-N	457.340	3.359	0	1	JGAF	
CCOc1cc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)c(Br)cc1OCC(=O)OC	962896343	JWDOCEVLTJPAFA-MGPUTAFESA-N	482.302	3.227	0	1	JGAF	
N[C@H](CC[C@@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21)C(=O)O	963198055	VDTDTJRJPNGPCP-HLIPFELVSA-N	456.848	3.393	0	1	JGAF	
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Cl)c(Cl)c4)nn3)[C@H]2O)cc1	1772584272	CSPBTAJNWAGOQN-IFLJBQAJSA-N	482.389	3.333	0	1	JGAF	
COc1ccc(CN2CCN(CC(=O)Nc3nc4cc(OC)c(OC)cc4s3)CC2)cc1	1772622983	JMUYBQRSBSMEPH-UHFFFAOYSA-N	456.568	3.078	0	1	JGAF	
CC1=N[N+](C)=C(C)[C@H]1NS(=O)(=O)c1c(Cl)cc(-c2cccc3c2CCNC3)cc1Cl	1772627717	LFLBHWFIDNBGKE-FQEVSTJZSA-N	466.414	3.446	0	1	JGAF	
CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1CCC1=CCCCC1	95600087	IPMPYZCNQBEIDK-HSZRJFAPSA-N	494.636	3.002	0	3	JGAF	
COc1nc2[nH]cc(C(=O)C(=O)N(C)C)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1	3948959	IQMHIWGFFHMUGO-UHFFFAOYSA-N	466.513	3.076	0	1	JGAF	
COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(Cc4cnc5ccccc5c4)CC3)[C@@H]1CO2	26644018	SWMRFMZFBGUQMK-HFZDXXHNSA-N	474.561	3.181	0	1	JGAF	
CCOC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N	27865453	QUYLXFWVJURBHP-BJKOFHAPSA-N	492.620	3.003	0	1	JGAF	
CCCC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@@H]4O[C@@H](C[C@@](C)(O)[C@H](OC)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	40917814	IPJWOGNRRLDDDL-QNXKOXBMSA-N	452.588	3.400	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c2ccccc2OCc2ccccc2)C1	82198546	YSXSVPDBCZGMQM-XKCSPQBFSA-N	454.567	3.162	0	1	JGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@@H](C)CC	82237043	BBBOAGBMCGECFL-HSQYWUDLSA-N	493.048	3.156	0	1	JGAF	
COC(=O)CC[C@@]1(C)[C@H](C(C)(C)O)[C@H](O)C[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@@H]21)C(=O)OC4	85546871	LQLBJBHPDHBGLH-XNXBMNDSSA-N	476.566	3.095	0	1	JGAF	
CCOC(=O)[C@@H]1[C@H](c2ccc(O)c(OC)c2)c2c(c3ccccc3oc2=O)O[C@]1(O)C(F)(F)F	95563998	IGUKRCIBRCOJRB-NRJQMVOHSA-N	480.391	3.462	0	1	JGAF	
CS(=O)(=O)NCc1cccc(-c2cc(=O)n(C[C@H]3CN4CCC3CC4)c3ccccc23)c1	95591982	BWIUDGOSVXNDKJ-OAQYLSRUSA-N	451.592	3.060	0	1	JGAF	
COc1ccccc1NC(=O)N[C@H]1CC[C@H](CCn2cc(-c3ccccc3)nn2)O[C@@H]1CO	95905092	NDVPIYMUFIVVFZ-QMHWCDLVSA-N	451.527	3.074	0	1	JGAF	
COCCN1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1	113526473	OPHHLWCBNAKAGG-UHFFFAOYSA-N	492.628	3.155	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@H](N2CC(C)(C)C2)C3)c1	114194819	BGDPWRNLGPWWNO-JWQCQUIFSA-N	494.661	3.370	0	1	JGAF	
O=S1(=O)CCN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)CC1	168551900	SBFGJTSNMVBWKL-UHFFFAOYSA-N	459.535	3.251	0	1	JGAF	
COC(=O)CCC(=O)O[C@H](C)C[C@@H]1CC[C@@H]([C@@H](C)Cn2cc(-c3cccc(NC(C)=O)c3)nn2)O1	169298608	DSFDJNCRHRERNO-XQYWTEMXSA-N	486.569	3.362	0	1	JGAF	
COc1ccc([C@@H]2[C@H](C)C(=O)C[C@@H](c3ccc(F)cc3)N2C(=O)CN2CCN(C)CC2)cc1	169352132	ULAASSRFKIMNFQ-LZECLLPCSA-N	453.558	3.302	0	1	JGAF	
Cc1nnc(-c2cccc(-c3cc(Cl)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)s3)c2)o1	219668599	UAQNMLNBXRBMEC-SFHVURJKSA-N	451.961	3.232	0	1	JGAF	
NC[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1	224394387	ZHSJPWWWEJYCPF-AWEZNQCLSA-N	458.444	3.475	0	1	JGAF	
CC(C)C[C@]1(C(=O)O)N[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21	299874226	BANSTYDAZSQOBZ-ZQAYVECASA-N	455.442	3.054	0	1	JGAF	
CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1	587242133	PNLOXGXIUMOOFD-UHFFFAOYSA-N	481.553	3.033	0	1	JGAF	
COC(=O)c1cc(O)cc(O)c1[C@]1(c2c(O)cc(C)cc2O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587443763	PKMLGUORFQDPQV-AKJBCIBTSA-N	478.453	3.304	0	1	JGAF	
COC(=O)c1c(CC(=O)O)[nH]c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C	587586772	DIYSSKVKEWCENL-NTKDMRAZSA-N	451.431	3.319	0	1	JGAF	
COc1cccc(-c2cc(O)cc(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c2)c1	587933096	JVTBLMRXBNWKGO-UHFFFAOYSA-N	472.545	3.361	0	1	JGAF	
CC(=O)c1ccc2c(c1)[C@@]1(COC[C@@H]1NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962630583	SDXPMXHIGSQTTO-XHNVNVPESA-N	490.553	3.254	0	1	JGAF	
COc1cc(CN(C)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CN(C)C1=O	1772597148	NJVQAWSOVXFONW-QGZVFWFLSA-N	453.539	3.096	0	1	JGAF	
C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)O)n1)c1ccc(CN2CCN(C)C(C)(C)C2)c(F)c1	1772654621	BUVUVNWDUKCPLA-XGHQBKJUSA-N	486.592	3.021	0	1	JGAF	
COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(=O)O)cc2)C3=O)c(C(=O)O)c1	1857581041	QHHYWNMPTHJEOT-UHFFFAOYSA-N	460.398	3.145	0	1	JGAF	
O=C(O)C[C@H]1CCN(Cc2ccc(F)cc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	2356298171	YXFDKHISBMNSPB-LUKWVAJMSA-N	467.585	3.410	0	1	JGAF	
COCCc1cc([C@@H]2CC[C@@]3(O)Cc4c(cc5oc(CO)cc(=O)c5c4O)O[C@]3(C)C2)ccc1N	2356320261	RPUPPTHPJHBQKW-WOGPQZSKSA-N	481.545	3.154	0	1	JGAF	
O=C(Nc1cccc(-n2cncn2)c1)C1=CN2CCN(Cc3ccccc3C(F)(F)F)C(=O)N=C2O1	205209663	NIVOWVWFBZJGOG-UHFFFAOYSA-N	497.437	3.390	0	3	JGAF	
CS(=O)(=O)Nc1cccc(NC(=O)c2csc(N3CCN(CCc4ccccc4)C3=O)n2)c1	205215964	CFROXNIWGHPDDP-UHFFFAOYSA-N	485.591	3.252	0	3	JGAF	
CCCCN(C)S(=O)(=O)c1ccc(C(=O)N=c2sc3cc(NC(C)=O)ccc3n2C)cc1	254582726	FFLCMLKIMXBJSV-UHFFFAOYSA-N	474.608	3.360	0	3	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1N	788923	BMYQULYCFOFFMM-NOZRDPDXSA-N	473.573	3.323	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1	4080636	SGQKDHUXYNOQAN-UZKOGDIHSA-N	472.948	3.422	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccc(Cl)cc4)cc3)cc2n(C)c1=O	13678864	NFOVCXLUZTXJAO-UHFFFAOYSA-N	480.952	3.454	0	1	JGAF	
CC(C)(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1	13760712	ADRINTQAEHTJME-UHFFFAOYSA-N	470.599	3.107	0	1	JGAF	
O=C1N=C(O)C[C@]12c1ccccc1S(=O)(=O)N2Cc1ccc(Br)cc1Cl	27524132	VQILPILOLUCFJQ-KRWDZBQOSA-N	455.717	3.389	0	1	JGAF	
O=C(Nc1ccccn1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12	32086649	SRTOMKAERFCJGQ-UHFFFAOYSA-N	499.502	3.122	0	1	JGAF	
C=C[C@H](CCCCC)C1=C(C(=O)[C@@H]2[C@H](C)C=C[C@]3(O)C[C@H](C(=O)O)C[C@@H](C)[C@H]23)C(=O)NC1=O	34036694	DLAQLPWTEPAWGC-ULJAVUGYSA-N	457.567	3.191	0	1	JGAF	biogenic
Nc1ncnc2c1ncn2[C@@H]1CCC[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@H]1O	40554534	CBGJUWODFHKZHS-PPJWLVRDSA-N	483.620	3.270	0	1	JGAF	
CCOC(=O)C1=NO[C@H](c2ccc(N3CCN(C(=O)NCCc4ccccc4)CC3)cc2)C1	40918687	RCJKMGCGMHGNSK-QHCPKHFHSA-N	450.539	3.141	0	1	JGAF	
CC(C)[C@H](CC(=O)NCCc1cccc2ncccc12)C(=O)N[C@H]1CC(=O)O[C@H]1OC1CCCC1	58591692	XAHLACMASZCAKV-JEYPMZLKSA-N	481.593	3.273	0	1	JGAF	
COc1cc(CCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)cc(OC)c1OC	66102443	XBIYZGKJCKMSQW-FQEVSTJZSA-N	477.579	3.432	0	1	JGAF	
O=C(Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](Cc1ccccc1)N2)c1ccco1	82205632	ZFDWGCCIXFDHAY-IBGZPJMESA-N	460.465	3.080	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cc(F)ccc2F)O1)N1CCc2ccccc2C1	95887048	OFDCMTXAJHTHOC-MFYWSIJSSA-N	486.559	3.049	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)N1CCc2ccccc2C1	95887053	OFDCMTXAJHTHOC-LJCOXQHRSA-N	486.559	3.049	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N2C)O1	95888342	SHGFIOKHKRZEHN-ODGPQVTHSA-N	479.577	3.165	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccc1	95899555	FAIWTSPIDBOGOL-RXDHMRHRSA-N	479.577	3.452	0	1	JGAF	
Cc1nn(-c2cc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c(Br)cc2F)c(=O)n1C(F)F	103172125	XDOGNLSUESEYQO-UWVGGRQHSA-N	473.249	3.319	0	1	JGAF	
S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2sc2ncccc23)CC1	118792136	LYPZZJCXKBVUPO-UHFFFAOYSA-N	464.576	3.165	0	1	JGAF	
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(-c3cccs3)c2C)cc1	142234787	IZINPQXTSFFRRA-ZGLCYIBRSA-N	470.587	3.228	0	1	JGAF	
NC1=N[C@@]2(c3cc(NC(=O)c4ccc(Br)cn4)ccc3F)OCC[C@H]2CS1	145711034	DACRJCISVSMZQT-XTZNXHDOSA-N	451.321	3.486	0	1	JGAF	in-vitro
Cc1ccc(Cn2c(Nc3ccc(OC(C)C)c(F)c3)nc(=O)n(C[C@H](C)C(=O)O)c2=O)cc1	200519462	CTDCUUBULFZJOK-INIZCTEOSA-N	470.501	3.152	0	1	JGAF	
COC(=O)C1(C(=O)OC)CCCC2=C1[C@@H](OC(C)=O)C[C@@H](C)[C@]21C[C@@H](c2ccoc2)OC1=O	238756441	HNKVZWMTWXMQLZ-GHUIIOOWSA-N	460.479	3.038	0	1	JGAF	
C[C@@]1(CO)C(=O)CC[C@@]2(C)[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@H]3[C@@H](CC[C@H]3[C@@](C)(O)CO)C(=O)C[C@]21C	255282120	XWYZKKJZCDAJKC-ZSAOOYQOSA-N	490.681	3.132	0	1	JGAF	
CC(C)CCn1cnc2ccc(NC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@@H]43)cc2c1=O	504335032	QEAWQIDYASLLCI-DYXWJJEUSA-N	457.600	3.107	0	1	JGAF	biogenic
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)c(F)c(F)c3[nH]2)[C@H](C)O)cc1	586939828	XIUNJVLAJJPRIJ-VXJOIVPMSA-N	476.299	3.013	0	1	JGAF	
C[C@@H](Oc1ccccc1)C(=O)NCc1nc2c(I)cnc(Cl)c2[nH]1	587225744	SKYRJCSNFLLTDB-SECBINFHSA-N	456.671	3.300	0	1	JGAF	
COC(=O)C1CCN(C(=O)C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)CC1	587346627	SGHFVJFPFBVKRV-DHLKQENFSA-N	455.482	3.451	0	1	JGAF	
O=C(O)CCCNS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587610511	YAEAPEILMOKZKI-ZJSXRUAMSA-N	483.498	3.238	0	1	JGAF	
CCS(=O)(=O)N1CCC(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)CC1	587658269	NKUYGZWPFJGTNP-UHFFFAOYSA-N	461.490	3.044	0	1	JGAF	
CCn1cnc2c1c(=O)n(CC(=O)n1nc3cc1Oc1ccc(F)cc1-3)c(=O)n2Cc1ccccc1	587876276	QEBLMIMPRTYDPB-UHFFFAOYSA-N	486.463	2.877	0	1	JGAF	
COc1cc([C@@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4OC)ccc3O[C@H]2CO)ccc1O	653890226	CYDDBSYUEBEEFA-URXFXBBRSA-N	494.452	3.467	0	1	JGAF	
Cc1cnc2c(N)c(C(=O)NC[C@@H](C)c3cc(F)c(N4C[C@@H]5CC[C@H](C4)N5)cc3F)sc2n1	1857542578	PJVZYGZSOPQNCU-BNOWGMLFSA-N	472.565	3.334	0	1	JGAF	
COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OCCCN1CCNCCNCC1	1857591896	CLCHZNUTLLZBAW-UHFFFAOYSA-N	471.005	3.299	0	1	JGAF	
COc1c2c(cc3oc(CO)c(Cc4ccc(NO)cc4)c(=O)c13)O[C@@H]1[C@@H]2CCC[C@@]1(C)O	2356318427	PGQXBIPXKQBOKJ-RJBYIMOVSA-N	453.491	3.465	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2C(=O)O[C@H](c3ccoc3)C[C@]2(C)[C@@H]2C(=O)CC[C@@H]3C(=O)OC[C@@]321	2356581284	QTGZMIUGSAUUPP-OHORYLFPSA-N	456.491	3.310	0	1	JGAF	
C[C@@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1Cc1cccc(C(F)(F)F)c1	95599177	ODMNPCQIEIZIHA-NRFANRHFSA-N	459.428	3.490	0	3	JGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)c3ccco3)C2)c1	785203	QYDSSTMWBJKFIA-YADHBBJMSA-N	494.544	3.422	0	1	JGAF	
CNC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21	2492320	AZDVXTNIJWOLPU-OAQYLSRUSA-N	459.587	3.363	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)N[C@@H](C)CN(C)C	4296685	RKJWMVULXSMRBD-UIDQEFQQSA-N	455.555	3.261	0	1	JGAF	
CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)Nc3cccc(C(=O)O)c3C)cc2C[C@H]1C	9677114	HKZOPEBIXYYUFC-CQSZACIVSA-N	458.536	3.183	0	1	JGAF	
NC(=O)c1cc(CNC(=O)c2ccc(OP(=O)(O)O)cc2)ccc1OCC1CCCCC1	26180894	ZJCVHWSYYIBAPQ-UHFFFAOYSA-N	462.439	3.146	0	1	JGAF	
CN1CCNc2nc(CCCc3noc(C[C@H](CC(=O)O)c4ccc5c(c4)OCO5)n3)ccc21	28569674	YRIJMZJTWNXHBY-MRXNPFEDSA-N	465.510	3.031	0	1	JGAF	
COc1ccc(CCN(CCCN2CCc3cc(OC)c(OC)cc3CC2=O)C(C)=O)cc1OC	29252233	CMLQOSABRUMYOE-UHFFFAOYSA-N	484.593	3.130	0	1	JGAF	
COc1cccc(CCNc2nc(N3CCC[C@H](C(N)=O)C3)nc3cc(OC)c(OC)cc23)c1	38453480	TXVJZXYKNDUTRR-KRWDZBQOSA-N	465.554	3.012	0	1	JGAF	
CC(C)[C@H](N)C(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1	39014456	ZRPNQUMHHCJZJS-UYTDBDHRSA-N	467.906	3.335	0	1	JGAF	
COC(=O)c1c(S(=O)(=O)NCCc2ccccc2)sc2c1CCN(Cc1cccnc1)C2	45302259	VDXMRJDAHJIUHS-UHFFFAOYSA-N	471.604	3.009	0	1	JGAF	
COc1ccc(C(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3Cc2ccc3c(c2)OCO3)cc1	95604555	UVZCQSTZPWNCRZ-UMFSSWHCSA-N	458.514	3.413	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1	95731239	WYZAJQOJJPDCBL-QMTMVMCOSA-N	482.419	3.103	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccccc1	95819178	XOJYTORVKQZDSJ-XMERXJNXSA-N	479.621	3.316	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccc(F)c1	95900835	OGUMJARTEHRGNP-GRTAZNFBSA-N	491.519	3.174	0	1	JGAF	
CCCCNC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)CP(=O)(OCC)OCC	104619754	RJIGGOHVCQEQRF-LEWJYISDSA-N	484.530	3.364	0	1	JGAF	
COC(=O)c1sc(N2C(=O)C(=O)[C@H](C(=O)c3ccc(C)o3)[C@H]2c2ccc(F)cc2)nc1C	110751964	PSACMYWCRNRLDJ-JKSUJKDBSA-N	456.451	3.435	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(C[C@H]4CCN(c5cccc(OC)c5)C4)c3)nc2n(CCC)c1=O	149717591	RUSFRAOTJXNSMU-SFHVURJKSA-N	491.596	3.105	0	1	JGAF	
Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC(CCO)CC3)cc2F)cn1	224716465	NDUWRDFUEDHDCN-UHFFFAOYSA-N	456.543	3.315	0	1	JGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3c(F)cnc(Cl)c3[nH]2)c1	586944866	ZBMMOTNOPHOIMK-UHFFFAOYSA-N	486.356	3.362	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)[nH]c2c1	586955651	RBVRPCQFSXFITM-UHFFFAOYSA-N	483.015	3.308	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc(-c3cncc(I)c3)[nH]c2c1	587184654	KVYPVHRAPMYZBV-UHFFFAOYSA-N	456.309	3.308	0	1	JGAF	
Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)ccc(Cl)c12	1772587796	XLAONFHALMRZGL-LLVKDONJSA-N	458.309	3.306	0	1	JGAF	
N[C@@]12C[C@H]1CN(c1ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc1-c1cncnc1)C2	1772590011	FKRMOWHTDVONPW-YCRPNKLZSA-N	472.883	3.496	0	1	JGAF	
C[C@@H](NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2)c1ncc[nH]1	1857583026	NQUAOECQISQUGV-GFCCVEGCSA-N	453.597	3.468	0	1	JGAF	
COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(cc1O)NC(=O)C(C)(C)O2	1857654617	IYRFDVHTCZXWCB-UHFFFAOYSA-N	457.302	3.074	0	1	JGAF	
O=C(C[C@H]1CCNC[C@H]1Cc1cc(CSc2ccccc2)on1)N1CCN(C2=CC=C[CH]N2)CC1	2356857219	STANFHMVJJACHW-FGZHOGPDSA-N	492.669	3.432	0	1	JGAF	
COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C(=O)N2C)O1	203473690	YEVQURKFTVGMDA-FBBABVLZSA-N	471.485	3.413	0	3	JGAF	
Cc1oc2ncnc(N3CCOCC3)c2c1C(=O)NCCN(Cc1ccco1)C1CCCC1	9227702	ANZIJCXBORSYBV-UHFFFAOYSA-N	453.543	3.135	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2[C@H]3C[C@](c4ccc(F)cc4)(CO3)[C@H]2CCCCOCC(=O)O)cc1	26013750	HUAQBDNZOICOJK-TVYALGDOSA-N	491.581	3.409	0	1	JGAF	
C[C@H](O[P@](=O)(O)[C@@H](CCc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O	26939713	MEDACFPWUJRLOU-WMQCIHAUSA-N	488.477	3.041	0	1	JGAF	
CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1	27633960	HDYBQLAEZFTWNQ-UHFFFAOYSA-N	482.032	3.364	0	1	JGAF	
CCC(=O)O[C@@H]1COC(=O)/C1=C/C[C@@H]1[C@@]2(CC[C@H]3[C@@]1(C)CC[C@@H](OC(=O)CC)[C@@]3(C)CO)CO2	28382490	NXRSHBKKLHJKJE-ATOSDXOVSA-N	478.582	3.097	0	1	JGAF	
O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NC[C@H]1CCCO1	28526310	WFIGTTZMJQKLBS-LJQANCHMSA-N	472.973	3.449	0	1	JGAF	
CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(c2cnccn2)CC1	34987765	WRDRWMJIOKNVGV-QGZVFWFLSA-N	452.534	3.164	0	1	JGAF	
COc1cc2nc(N3CCC[C@H](C(N)=O)C3)nc(NCCc3ccc(F)cc3)c2cc1OC	82130314	VIGUANDIPRWFJO-INIZCTEOSA-N	453.518	3.142	0	1	JGAF	
COc1cc2nc(NCCCN3CCN(C)CC3)nc(NCCc3ccc(F)cc3)c2cc1OC	82130712	JAONCZJYOHPXEF-UHFFFAOYSA-N	482.604	3.490	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)c2ccco2)C1	82200415	UNXJVASIOIBLAB-PMACEKPBSA-N	458.555	3.446	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)OC[C@@H](C)NC[C@@H](C)[C@@H](OC)CN(C)C2=O	95691914	QTTOBGDGRJHAMA-QZMQVMSPSA-N	455.555	3.041	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)Cc1ccccc1	95701597	MJPBHSNFDSRAID-UMEGOILYSA-N	460.578	3.496	0	1	JGAF	
COC(=O)C(C)(C)Nc1cc(NS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)ccc1OC	96908620	XOZBVACNHWHUBQ-ZHACJKMWSA-N	494.566	3.497	0	1	JGAF	
CC1=C2[C@@H](C[C@H]1c1ccoc1)O[C@@H]1[C@@H]3OC[C@]4(C)[C@H](O)C[C@H](O)[C@](C)([C@@H](CC(=O)O)[C@]21C)[C@@H]34	100501932	QMEMRUDWBPMCGJ-SRSHEJQUSA-N	458.551	3.115	0	1	JGAF	
O=C1[C@@H]2Oc3c(O)ccc4c3[C@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C[C@@]12CCc1ccccc1C2	100797349	XALNSWJGDWVXQW-VUGKQVTMSA-N	457.570	3.311	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(F)c2F)c2ccccc21	148180358	OBMVSLHPOCUYNS-ACJLOTCBSA-N	459.428	3.107	0	1	JGAF	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2ccc(Cl)cc2)N2CCC[C@H]32)cc1	169295887	YVJLMBZWDDLOBM-XRXFAXGQSA-N	466.921	3.352	0	1	JGAF	
O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)[C@@H]1SCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1	169306137	DJOWGPKXRUOLPI-BBHAEMFGSA-N	491.462	3.113	0	1	JGAF	
Cc1nn(C)c(C)c1N(CCO)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl	199942156	PQXDDFWXAJTONV-UHFFFAOYSA-N	457.177	3.294	0	1	JGAF	
CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)cc1	203852156	OEQZNQBWTHMIFU-UHFFFAOYSA-N	477.590	3.197	0	1	JGAF	
Cc1nn(-c2ccccc2)nc1COc1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12	225049843	RAPSSQBENAJFQJ-UHFFFAOYSA-N	473.518	3.294	0	1	JGAF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](O)(c3ccc(F)cc3)CC2)C1	253783262	XULVMRUMTSIIFH-PEPAQOBHSA-N	493.501	3.205	0	1	JGAF	
CNC(=O)c1cnc(N2CCN([C@H]3CCN(Cc4ccc(Cl)cc4)C(=O)C3)[C@@H](C)C2)c(Cl)c1	261074826	ASJOUHJGEOKEFO-JXFKEZNVSA-N	490.435	3.450	0	1	JGAF	
COc1ccc(-c2cc3c(cc2[C@@H]2CCN(C)C[C@@H]2C)N2C(=NNC(=O)[C@H]2C)CO3)cc1OC	299821916	CLISQDQPIBHPHU-LZLYRXPVSA-N	464.566	3.457	0	1	JGAF	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](C)CO	299882210	PIOILYPCMXZZRQ-ZPMCFJSWSA-N	469.582	3.327	0	1	JGAF	
CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc(S(=O)(=O)O)ccc4[nH]3)cc2)cc1	586944902	QHDYSFJUKAOCIG-UHFFFAOYSA-N	485.543	3.158	0	1	JGAF	
COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(O)nc(S)nc5[nH]4)[nH]c23)cc1	586952401	CQZIUYOASMTUBS-UHFFFAOYSA-N	468.520	3.305	0	1	JGAF	
O=C1COc2cc(Br)ccc2N1CCc1nc2c(Br)ccnc2[nH]1	586999860	JLPSNWXTZCXSQF-UHFFFAOYSA-N	452.106	3.451	0	1	JGAF	
COc1ccc([C@]2(CNC(=O)CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587571874	MUMGEZFHEBCBEC-OZXSUGGESA-N	477.469	3.239	0	1	JGAF	
CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@]12c1c(ccc(OC)c1OC)C[C@H](C)N2C	962642488	VSKPGJQAPSLJLP-VRXSFPRUSA-N	458.580	3.059	0	1	JGAF	
C[C@@H]1C(=O)[C@H](C)[C@H](Nc2ccccc2C(=O)O)[C@@H](C)[C@@H](c2cc(O)cc(O)c2)OC(=O)C[C@@H]1O	1772587259	FJQZRIZEYZKFCA-SMEQSTRZSA-N	471.506	3.103	0	1	JGAF	
CC(C)=CCN(C(=O)CN1CCN(C(=O)c2ccco2)CC1)c1ccc2c(C)cc(=O)oc2c1	1911574237	ZIMLNAGUSYJXBM-UHFFFAOYSA-N	463.534	3.452	0	1	JGAF	
CCC[C@@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)C(=O)[C@@H]1C	2356405320	PKKZNSZCFXCHRE-PPVYVLOYSA-N	492.616	3.350	0	1	JGAF	
CNCc1cc2c(cc1OC)[C@H](O)[C@H]([C@@H]1COc3ccc(OC)cc3[C@@H]1O)[C@@H](CCCOC)O2	2356563117	QKCVXOBFZZAVIC-KXTXBCJOSA-N	473.566	3.003	0	1	JGAF	
COc1ccc2c(c1)[C@@H](OCCC1=CCNC(N)=C1)[C@H]([C@@H]1COc3ccc(OC)cc3[C@@H]1O)CO2	2356862144	UXFQWAOMKGIQDY-RGXZNCPUSA-N	480.561	3.232	0	1	JGAF	
COC(=O)CNC(=O)CCSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1	1861507	NZNHOACSXSTUKS-UHFFFAOYSA-N	460.943	3.271	0	1	JGAF	
O=C1C[C@]2(C(=O)N1)c1ccccc1S(=O)(=O)N2Cc1ccc2ccccc2c1Br	13651435	YBFNHTNNTVYDKH-OAQYLSRUSA-N	471.332	3.049	0	1	JGAF	
O=C1C(=O)N(Cc2ccc(F)nc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21	13676465	MSJFYYXGZZIVOJ-SFHVURJKSA-N	495.532	3.182	0	1	JGAF	
Nc1nc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)cs1	13766349	ISYOJGORNOWSJJ-PZJWPPBQSA-N	461.676	3.437	0	1	JGAF	
Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2CCO)OCO3)c1Cl	13815803	VESFHNMVCVQILM-UHFFFAOYSA-N	485.927	3.015	0	1	JGAF	
O=C(NC1CCCCC1)[C@H]1N(C2CC2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]12O3	20106452	SUYBHTZNAJPRSN-ZJTKBAOVSA-N	469.969	3.040	0	1	JGAF	
O=C(NC[C@@H](c1ccccc1)N1CCN(C[C@@H](O)COc2ccccc2)CC1)c1ccc(F)cc1	26159193	IVZIIWNEAMMPEW-VPUSJEBWSA-N	477.580	3.354	0	1	JGAF	
CN1CCN(C(=O)CN2C(=O)[C@H](NC(=O)Nc3cccc4ccccc34)CCc3ccccc32)CC1	27988960	NOWQBQBDJXCZIK-XMMPIXPASA-N	485.588	3.083	0	1	JGAF	
N=C(N)NCCC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1CCc2ccccc21	29347093	XRAOYXSCVAOOHN-UIOOFZCWSA-N	483.616	3.448	0	1	JGAF	
COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)C[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C	40394222	VWWBNOKRESJKKB-QKLQQXTASA-N	462.539	3.149	0	1	JGAF	biogenic,in-vitro
COc1ccccc1N1CCN([C@@H](C)CCN2C(=O)[C@H]3Nc4ccccc4[C@@H]3N(C)C2=O)CC1	58556576	MJSWUYVQRQFXAK-NWVWQQAFSA-N	463.582	3.025	0	1	JGAF	
C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@H]2c1cc(-c2ccc(Cl)s2)on1	59062195	IMQAZTOPHVBANA-DSYPUSFNSA-N	464.011	3.273	0	1	JGAF	
CC[C@@H]1CO[C@H](C(=O)NC2CCCCC2)CN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(NC)n1	71318464	XXCHHDLPUJYVJU-UTKZUKDTSA-N	478.601	3.077	0	1	JGAF	
Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCC1CCNCC1	95555887	ZJDQEUGFIISUAF-UHFFFAOYSA-N	477.388	3.441	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95692157	MJQDMCPXEXXQJL-XVTZWQNCSA-N	485.556	3.431	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)C1CCC1	95701258	OORKZMYQCAZRNE-YZZKKUAISA-N	476.639	3.281	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)c1ccc(F)cc1	95702448	KXUIKPLCDBFJBJ-HOOSLVGPSA-N	492.551	3.275	0	1	JGAF	
COCC(=O)N1CC2(CCN(Cc3ccccc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO	95796294	CFUPJBLPFAFPTJ-HSZRJFAPSA-N	463.578	3.232	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3F)O[C@@H]1CO2	95892031	SRWGLQOEGQWKII-JMUQELJHSA-N	498.555	3.054	0	1	JGAF	
COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccc4)nn3)O[C@@H]2CO)cc1	95905222	UUZPIDYGQWUWPP-QNWVGRARSA-N	451.527	3.074	0	1	JGAF	
Cn1c2c(c3ccc(-n4ccc(OCc5ncc(F)cc5F)cc4=O)nc31)CN1CCC[C@@H]1C2	113109799	WEIMLKGZNVLBEL-MRXNPFEDSA-N	463.488	3.497	0	1	JGAF	
CN(c1ccccc1F)S(=O)(=O)c1cc(C(=O)N2CCN3CCC[C@@H]3C2)c(Cl)cc1F	113734015	SZDJXSZWBRYRNN-CQSZACIVSA-N	469.941	3.364	0	1	JGAF	
Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2ccnc(N3C[C@@H](C)N[C@H](C)C3)c2)cc1	117327185	MATZARIBUNIWAK-HZPDHXFCSA-N	454.600	3.086	0	1	JGAF	
CC(C)[C@@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3cnnc4ccc(C(F)(F)F)cc34)C2)CC1	149226250	MSDOCMXIVWDCEE-KFCXZAFISA-N	479.547	3.437	0	1	JGAF	
O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CCC[C@]34CCOC4)cc2)C1	169701434	QFBZFIZKFHHYLO-AREMUKBSSA-N	460.534	3.395	0	1	JGAF	
COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@H]([C@H]21)N3S(=O)(=O)Nc1cc(F)c(F)c(F)c1	195157607	KPALYFFJEQPNNL-SBHAEUEKSA-N	481.496	3.132	0	1	JGAF	
Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(CCCN2CCN(C)CC2)cc1Cl	199944870	REQUPDWBGITKAD-UHFFFAOYSA-N	474.458	3.325	0	1	JGAF	in-vitro
Cn1ncc(NC(=O)c2csc(-c3cnn(C)c3C(F)(F)F)n2)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1	221399011	VYUOZWYVUIBTHT-WDMOLILDSA-N	487.483	3.065	0	1	JGAF	
COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]5CN6C[C@H](C)[C@@H](C[C@@H](OC(C)=O)[C@@]52COC(C)=O)[C@H]63)CC[C@@H]41	238736373	OWUYOAUTJIUDTH-HDAGRLOKSA-N	471.594	3.117	0	1	JGAF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](O)(c3ccccc3)CC2)C1	253780962	QCPLMEBVJKAVGY-PEPAQOBHSA-N	475.511	3.066	0	1	JGAF	
CCO[C@@]12C[C@H]3[C@@H](CC[C@H]4[C@@]5(C(=O)OC)CCC[C@@]34[C@@H](OC)O[C@@H]5OC)[C@@H](C)C1=CC(=O)O2	473146949	DWKJKUNLLVLOGB-LCNJVWLHSA-N	464.555	3.190	0	1	JGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc(C(=O)O)cc3[nH]2)cc1	586932937	GEHYYFPKCVFWNZ-UHFFFAOYSA-N	478.486	3.005	0	1	JGAF	
CNS(=O)(=O)c1cc(-c2nc3c(OC(F)(F)F)cc(Br)cc3[nH]2)n(C)c1	586946737	FIAMDKNSQMOAAR-UHFFFAOYSA-N	453.240	3.138	0	1	JGAF	
CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cncnc3[nH]2)cc1	586949710	XKFQQURPPFUOCQ-UHFFFAOYSA-N	455.496	3.237	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CN2C(=O)c3ccccc3S2(=O)=O)N1	587847437	XWAFFWFFVZFSSK-WLRWDXFRSA-N	453.333	3.182	0	1	JGAF	
COc1ccc(S(=O)(=O)NCC2(c3cccc4cc(F)ccc34)CC2)cc1N1CCNCC1	653724782	SJRUDRIKCOHBPA-UHFFFAOYSA-N	469.582	3.407	0	1	JGAF	
O=C(NN1[C@H]2CC[C@@H]1C[C@@H](C(=O)OCc1ccccc1)C2)NS(=O)(=O)c1ccc(Cl)cc1	653878811	SXIDUBYBXBAEPA-LUPIEILUSA-N	477.970	3.229	0	1	JGAF	
Cc1cc(Nc2ccc(C(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)cc2)nc(-c2cccnc2)n1	653912111	CFYIDTYGPFIIOE-QFIPXVFZSA-N	472.549	3.054	0	1	JGAF	
COc1cc(OCC(=O)O)ccc1[C@@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962928501	YSSQGBFZBOZULC-URXFXBBRSA-N	465.458	3.345	0	1	JGAF	
CCOc1cc([C@@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)cc(Br)c1OCC(=O)O	963028880	QTHICPZEBRDCEX-ASSNKEHSSA-N	475.339	3.454	0	1	JGAF	
CCCS(=O)(=O)N1CCC2(CC1)c1c(ccc(OC)c1OC)CCN2C(=O)c1ccccc1N	963147350	BUDBCKBNLHYOJD-UHFFFAOYSA-N	487.622	3.015	0	1	JGAF	
C[C@H]1CC(=O)CC(C)(C)[C@@]12c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1	963665108	GGIGZVSYGHFBRE-NBWROZBJSA-N	464.562	3.021	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C(F)(F)F)cn2)C[C@H]1c1cccc(F)c1	1772612756	AASAPPJCMBYCII-IBGZPJMESA-N	485.503	3.454	0	1	JGAF	
CCOC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1cccc(S(C)(=O)=O)c1	1911576185	XHPCPHJMLPWJID-UHFFFAOYSA-N	459.524	3.113	0	1	JGAF	
CCC(=O)O[C@@H]1[C@H](C)C[C@]2(O)[C@H](O)[C@H](C)C=CC(C)(C)C(=O)C[C@H](OC(C)=O)C(C)=C[C@H]12	2356329637	IWDCEGRARWUNHH-YPWXUHHKSA-N	450.572	3.126	0	1	JGAF	
CC(C)CCCCCCCCCCCCCCCC(=O)OC1[C@H](O)[C@H](O)C(O)[C@@H](O)[C@H]1O	2356463913	RIDRPFPARPSAFJ-HREBHODTSA-N	460.652	3.224	0	1	JGAF	
COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCCN2C(=O)c2cccc(OC)c2)c1	95568257	BVUDYEFPJYVJML-BJKOFHAPSA-N	479.577	3.006	0	3	JGAF	
O=C(Cc1cccs1)N1CCC[C@@H](c2nc3n(Cc4cccc(Cl)c4)[nH]nc-3c(=O)n2)C1	103945933	XMQYDSCKJSVGHS-OAHLLOKOSA-N	468.970	3.178	0	3	JGAF	
COC(=O)c1sc(N2C(=O)C(=O)[C@@H](C(=O)c3ccc(C)o3)[C@@H]2c2cc(OC)ccc2OC)nc1C	2319424	FILFMKFIQSFOCH-MSOLQXFVSA-N	498.513	3.313	0	1	JGAF	
CN1CCN(c2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(CCc4ccccc4)c3n2)CC1	4238786	QABXFTWQZGZMGY-UHFFFAOYSA-N	479.588	3.340	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1	4381580	QAAJUQVYAFSUEO-GSDHBNRESA-N	488.584	3.274	0	1	JGAF	
CN(C)c1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNS(=O)(=O)c3ccccc3)n(C)n2)cc1	8635354	WEIKXSGACBJSHF-FJIJXJHWSA-N	479.650	3.309	0	1	JGAF	biogenic
C[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NCc1ccccc1	15970492	CVBACQYGCXUIMW-BQVXCWBNSA-N	478.552	3.459	0	1	JGAF	biogenic
Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc5[nH]ccc45)CC3)ccc2s1	22932416	QLWUFJMNMTWXBL-GOSISDBHSA-N	479.606	3.082	0	1	JGAF	
COc1cc(OC[C@@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(OC)c1OC	26743698	KOFAZONORSDHQT-SFHVURJKSA-N	470.488	3.293	0	1	JGAF	
COc1ccccc1N1CCN(CCCCCNC(=O)c2nnn(Cc3ccccc3)c2C)CC1	28604033	CYIRPXRIGGCJMZ-UHFFFAOYSA-N	476.625	3.366	0	1	JGAF	
Cc1oc(-c2ccccc2)nc1CN(C)S(=O)(=O)c1ccc(C[C@H]2SC(=O)NC2=O)cc1	29546266	UHYNPAQWGPQRHD-LJQANCHMSA-N	471.560	3.365	0	1	JGAF	
O=C(NC1CCN([C@@H]2CCc3cc4oc(=O)[nH]c4cc32)CC1)c1cc(=O)c2ccc(F)cc2o1	36351760	ZZUJEMNDSKZYLV-LJQANCHMSA-N	463.465	3.248	0	1	JGAF	
CC[C@H](C)CCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@H](O)CO	38564720	DIGHTWUQPWHBPG-XUVXKRRUSA-N	470.540	3.324	0	1	JGAF	in-vitro
CC(C)[C@@H](C)[C@@H]1O[C@H]1[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	44156988	XOSHHFGXQBEREG-TUUJZBRNSA-N	476.654	3.002	0	1	JGAF	
CCCCNC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)ccc1OC	82213982	NCUKVHDYYQLJJU-GGAORHGYSA-N	470.566	3.429	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C	95679516	WIOJQMCBOOJWTC-MPCDZSKCSA-N	487.641	3.268	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)c2ccccc2F)C[C@@H]1C	95690256	JPQILOCSRFKHEV-OBWXTZQISA-N	485.556	3.431	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccccc2)O1)NCc1ccccc1Cl	95885043	YSPVRFADPQHAEU-JSRBNTPPSA-N	458.986	3.156	0	1	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CCC(F)(F)F)O1)N1CCC(Cc2ccccc2)CC1	95886975	YGBVORFUQJJSMO-JLLPCOHGSA-N	498.586	3.420	0	1	JGAF	
Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)NC4CCCC4)O[C@@H]2CO3)no1	95893241	OWLQYYZEQLHDAT-AVCGJXAMSA-N	496.564	3.065	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1	95899405	RPGKZODYOKNCEQ-LFSKCEFNSA-N	473.529	3.035	0	1	JGAF	
CCOC(=O)c1ccc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1	96272833	MVHFRUQJRRHIOK-UHFFFAOYSA-N	492.406	3.452	0	1	JGAF	
CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3cc(Cl)co3)C(F)(F)F)c(=O)c2=O)c1O	101176931	RDLJCEZYIYATCE-KRWDZBQOSA-N	457.792	3.396	0	1	JGAF	
CCCC[C@H](CN(O)C=O)C(=O)N[C@H](c1nc(C(=O)Nc2ccc3c(c2)OCO3)co1)C(C)C	103185966	IHBNEZQRWFGSDB-QRWLVFNGSA-N	474.514	3.123	0	1	JGAF	
COc1cc(OC)nc(N2C[C@@H]3CN(C(=O)c4nc(C)sc4-c4ccccc4F)C[C@H]3C2)n1	116827861	HWURGVJSECZNLX-GJZGRUSLSA-N	469.542	3.273	0	1	JGAF	
CC1=C(CO)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	138576795	DZDCMRGAFABKLR-HZRISEJCSA-N	470.606	3.401	0	1	JGAF	
CCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](F)[C@H](N)CC1	169699420	IGUUHCVFLJIDAQ-SMDDNHRTSA-N	479.532	3.405	0	1	JGAF	
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)COC(=O)Nc2ccc3[nH]ccc3c2)cc1	299829573	KJHBNTSRMRLRIS-LJQANCHMSA-N	475.567	3.433	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](C)CCc3ccccc3)N(C(=O)c3cnccn3)C2)c1	299878673	JNKYCSAWPCYKAG-ZOSUSCCZSA-N	488.588	3.423	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cccc(F)c4[nH]3)cccc12	586937899	VMIBMOQZDSCKKI-LJQANCHMSA-N	497.600	3.204	0	1	JGAF	
COc1ccc(Cc2nc3cc(Cl)cc(Cl)c3[nH]2)cc1S(=O)(=O)N1CCOCC1	586956424	ACQQGDLINLZOBK-UHFFFAOYSA-N	456.351	3.490	0	1	JGAF	
CN1C=N[C@H]2[C@@H]1C(=O)N(CCCCc1cc3c4c(c(O)ccc4n1)C(=O)c1ccccc1-3)C(=O)N2C	586988818	WZYDSQBQWXIOBC-ILBGXUMGSA-N	483.528	3.037	0	1	JGAF	
O=C(N[C@H](Cc1nc2c(Br)cnc(Br)c2[nH]1)C(=O)O)OCc1ccccc1	587201692	AXVOYFOZPURNIK-LLVKDONJSA-N	498.131	3.405	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@H]4C3(C)C)[nH]c12	587241058	YDZOSJKIUIUXAY-CGROQTEOSA-N	478.615	3.368	0	1	JGAF	
COc1cc2c3c(c1)O[C@@]1(C=C(C(=O)O)Oc4c1c(OC)c1ccoc1c4OC)[C@@H](C2)C3=O	587456959	YPJXUBANEGKJTO-RZFZLAGVSA-N	450.399	3.462	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CN4CCC[C@H]4CO3)c(=O)c3ccccc23)c(O)c1	587666409	AVNCLPLXPDGOOP-MBSDFSHPSA-N	462.550	3.119	0	1	JGAF	
COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2c(Br)cccc2-c2cnn(C)c2)c1OC	587936477	SWRLJYFVNFSHAF-AWEZNQCLSA-N	478.299	3.086	0	1	JGAF	
CS(=O)(=O)CCNC(=O)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1	1857574259	QNEGCBINSNCRSE-UHFFFAOYSA-N	460.515	3.203	0	1	JGAF	
Cc1cc(C(=O)N[C@H]2CCC[C@H](C(=O)N(C)Cc3cccnc3)CC(=O)N(C)C2)c(C(F)(F)F)o1	2356299113	XMXHJACDRVWJLF-ROUUACIJSA-N	494.514	3.407	0	1	JGAF	
CCOc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1	770100	QQHFEVSIYXOYOA-AOHZBQACSA-N	464.566	3.028	0	1	JGAF	
CCc1ccc(S(=O)(=O)N[C@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3C[C@@H]2O)cc1	3979485	KCRNOVULDSNKBZ-ZEQRLZLVSA-N	466.559	3.447	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2[C@@H]2c4cc(C)ccc4CCN2C3=O)cc(OC)c1OC	13681235	QSQVKKFKZQGQFF-QTEQDKRBSA-N	478.545	3.093	0	1	JGAF	
COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ncccc5c4)CC3)[C@H]1CO2	26646277	APNJYYQXBHETAR-RLWLMLJZSA-N	474.561	3.181	0	1	JGAF	
CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)n1	28457564	VDAPFBDQBYNHIJ-QFIPXVFZSA-N	478.501	3.263	0	1	JGAF	
Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)Cn2c(=O)c(C)nc3ccccc32)cc1	45368749	ZVCGDPBRLICPPH-QHCPKHFHSA-N	454.530	3.380	0	1	JGAF	
Nn1c(CCCCN2CCN(c3nc4ccccc4c4c3CCCC4)CC2)nc2c(c1=O)CCCC2	59855551	WOXCQSXEHWXACS-UHFFFAOYSA-N	486.664	3.408	0	1	JGAF	
COc1cccc(OC)c1CNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2cccc(C)c2)n1	82146593	IAAGFFLDLYBMMN-UHFFFAOYSA-N	489.576	3.386	0	1	JGAF	
O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1CCc1cnccn1	95553243	HXQGZVNOPUKCCC-FQEVSTJZSA-N	456.424	3.431	0	1	JGAF	
COc1ccccc1NC(=O)N[C@H]1C=C[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@H]1CO	95676873	XNNPHUWWMNRDCG-GVUKDKGQSA-N	493.604	3.373	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCC2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O	95701257	OORKZMYQCAZRNE-STSQHVNTSA-N	476.639	3.281	0	1	JGAF	
O=S(=O)(c1cccs1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1	95875090	XJRDQLOSBDHHNP-LNLFQRSKSA-N	471.442	3.124	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2)NC1CCCC1	95902113	GFIPGJIGSRXJBU-UYLMIGBBSA-N	457.571	3.148	0	1	JGAF	
NC(=O)C12CC3C[C@H](C1)C(OC(=O)N1CC[C@@H](Nc4cc(C(F)(F)F)ccn4)C1)[C@H](C3)C2	101371290	URHJIWIOXIKZOG-RAASECQASA-N	452.477	3.403	0	1	JGAF	
O=C(NCC(F)(F)F)Nc1cncc(-c2cnc3cc(-c4cnn(C5CNC5)c4)ccn23)c1	147289728	BGAIPEGLRNYHJL-UHFFFAOYSA-N	456.432	3.088	0	1	JGAF	
COC(=O)CNC(=O)c1cccc(Nc2nc3cc(-c4nnn[nH]4)ccc3c3sccc23)c1	167785375	RAKKEIGSDOTMEW-UHFFFAOYSA-N	459.491	3.276	0	1	JGAF	
OC1CN(C2CCN(c3ccc(Nc4ncc5c6ccncc6n(C6CCCC6)c5n4)nn3)CC2)C1	169706898	XJDGXENWWHQUCX-UHFFFAOYSA-N	485.596	3.274	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@]12CC[C@H](O)[C@H](CC1)O2	221379061	KJJZPXPPLBVCML-RXSFTSLZSA-N	461.494	3.185	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@]2(O)O[C@@]34C[C@H]2C(=O)[C@@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1	253961068	URGZBBCARSDFSL-LXDZLMRESA-N	484.545	3.492	0	1	JGAF	
COC(=O)C1([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C(=O)c2c[nH]c3ccccc23)CC1	963804798	AJFMRKBUGOOTEC-QHCPKHFHSA-N	462.502	3.447	0	1	JGAF	
COc1ccc([C@@]2(c3c[nH]c(C(=O)NCc4ccccc4)c3)c3nn(C)cc3CCN2C)cc1	963956574	YRLGWWSGYJCCQO-HHHXNRCGSA-N	455.562	3.467	0	1	JGAF	
C[C@H]1CN(C(=O)c2cc(Cc3nnc(O)c4ccccc34)ccc2F)Cc2nnc(CF)n21	1772588405	NCVASQJZWCCSRY-ZDUSSCGKSA-N	450.449	3.343	0	1	JGAF	
Cc1[nH]nc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(N3CCN(C)CC3)n2)c1C	1772596804	MCOKWUXZSLPPNA-UHFFFAOYSA-N	479.614	3.207	0	1	JGAF	
CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3N)N(C(=O)c3cnccn3)C2)cc1	792098	QLKIOHXRLDAPDK-RCZVLFRGSA-N	487.604	3.473	0	1	JGAF	
COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)N(C(=O)c1ccc(C)cc1)N[C@H]2c1ccc(F)cc1	9673402	YRNNIFRCYLSLLR-VABKMULXSA-N	459.477	3.403	0	1	JGAF	
Cc1cc(=O)oc2c3c(ccc12)OC(C)(C)[C@H](O)[C@@H]3OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C	26578629	HAMUAUBXXBEBGY-UEUXDIAVSA-N	456.491	3.340	0	1	JGAF	
C[C@@H](Nc1ncnc2[nH]c(-c3ccc(CN4CCN(CC(=O)NO)CC4)cc3)cc12)c1ccccc1	43195188	MPKDUXANLDOERK-LJQANCHMSA-N	485.592	3.421	0	1	JGAF	
CN1CCCC[C@@H]1C(=O)NCC(C)(C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1	64548686	VADPIXJEWZFGMG-OAQYLSRUSA-N	486.613	3.408	0	1	JGAF	
CCN(CCCN1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1ccc2ncccc2c1	73169865	ZLVCIHHQVPNAGN-UHFFFAOYSA-N	468.623	3.466	0	1	JGAF	
O=C(N[C@@H](CSCc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1coc(-c2cccs2)n1	82084509	WPBASDBSFRIJLO-HKUYNNGSSA-N	498.630	3.220	0	1	JGAF	
O=C(NCCO)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cccnc1Oc1ccccc1	82210365	ITVVKBNPBFKKJZ-FYYLOGMGSA-N	467.566	3.162	0	1	JGAF	
CC[C@@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1	82236739	HZDXLRPJQQJTOV-PIPMEXSNSA-N	493.048	3.012	0	1	JGAF	
Nc1ccccc1NC(=O)c1ccc(CNC2=NC(=O)[C@H](Cc3c[nH]c4ccccc34)N2)cc1	96273676	LOSMQVNNNADUOB-QHCPKHFHSA-N	452.518	3.189	0	1	JGAF	
O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)c1ccc(N2CCOCC2)cc1	101029673	SCPGJPJJOJVRHX-DHIUTWEWSA-N	474.513	3.019	0	1	JGAF	
COc1ccc(C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)[C@H]3CCCC[C@@H]32)o1	103274356	YPZGDVOCTNSNRN-IRXDYDNUSA-N	467.526	3.104	0	1	JGAF	
CCc1nc(C(=O)NC[C@H](O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccccc1	168333430	SUSGUHROFJZWAC-DEOSSOPVSA-N	475.637	3.273	0	1	JGAF	
COc1cc(OC)nc(NCCn2cc(NC(=O)c3ncoc3-c3ccc(C)c(OC)c3)cn2)n1	201564995	NOUMBWGJVOTGIV-UHFFFAOYSA-N	479.497	3.027	0	1	JGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4cccc(Br)c4F)nc23)N1	205051644	MUODFIQNHIJURJ-MLPAPPSSSA-N	472.278	3.129	0	1	JGAF	
CCN=[S@@]1(=O)C[C@@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)N1C	218059613	UVKOPWYRMIEAMU-ADSBAMQRSA-N	452.943	3.005	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc(-c2cccc(OC[C@@H](O)CN3CCc4ccccc4C3)c2)c1	219732780	JVOPEOUAZODUBO-DEOSSOPVSA-N	466.603	3.402	0	1	JGAF	
CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CC4(CCOC4)C3)c2n1	223681514	YGRNQCQROJTFCF-UHFFFAOYSA-N	472.553	3.498	0	1	JGAF	
COc1ccccc1N1CCN(C[C@H]2COC3(CCN(C(=O)C4CCCCC4)CC3)O2)CC1	299836680	OKPOTQGIJMVOCK-QFIPXVFZSA-N	457.615	3.132	0	1	JGAF	
CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c23)c1	473127449	WKVGZASONCJIPF-UHFFFAOYSA-N	469.545	3.433	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OC)(c1ccc(N3CCOCC3)cc1)CC2=O	587474611	IRKODZBMIRYCOD-SANMLTNESA-N	467.518	3.174	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCCCN2C(=O)[C@H]3[C@H](N=CN3C)N(C)C2=O)N1	587773224	XTYRLEPWUKENFC-RMBJASJFSA-N	494.409	3.070	0	1	JGAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	587863003	AHQVVHQXFPSVBS-UHFFFAOYSA-N	495.479	3.287	0	1	JGAF	
CC[C@H](C)[C@@H]1NCCCCCCCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O	1772641551	RDONEVHLXOBAHH-ZQRMPTRQSA-N	472.674	3.036	0	1	JGAF	
NC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc4ccccc34)c(NC(=O)C3CC3)cc2NC1=O	1772653331	HBIOCDRBGBREGW-GOSISDBHSA-N	472.501	3.297	0	1	JGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(S(C)(=O)=O)C[C@@H]4C)cc3n2)cc1Cl	1857616750	AUEDHXZOPQKMFW-AWEZNQCLSA-N	464.975	3.142	0	1	JGAF	
COc1ccc(CN(Cc2ccc(OC)cc2)[C@@H]2CO[C@@H](CNC(=O)CC(C)(C)C)[C@@H]2O)cc1	2356287904	ROZYTLBQMGABOI-RMTZWNOUSA-N	470.610	3.387	0	1	JGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C(C)=O)C[C@H](O)[C@@]43O)C2)O[C@H](C)[C@H]1N	2356597047	SFUVPIJMDPWZBZ-BMWJUEEUSA-N	491.669	3.103	0	1	JGAF	
C[C@@H]1C[C@@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]4(CN2C1=O)N(C)C3=O)C(=O)Nc1c5ccc2c1C=CC(C)(C)O2	2356716944	CCCBJAASKLBNPN-ZRXWUEHMSA-N	475.589	3.329	0	1	JGAF	
CCC(C=CC(N)=O)=C[C@H](O)C[C@H](C)C[C@H](C)[C@@H]1C[C@H](O)[C@H](C)[C@]2(C[C@H](O)[C@H](C)[C@H](C)O2)O1	2356853736	RIVSSIMOOASKNX-ACCITOMQSA-N	467.647	3.066	0	1	JGAF	
CC[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(Cc2c(F)cccc2Cl)CC1	95568995	AEBKDNPNBJQYII-FQEVSTJZSA-N	472.952	3.495	0	3	JGAF	
CN(CC(=O)N[C@@H](CC(=O)O)C1CCCCC1)C(=O)c1ccc(NC(=O)NCc2ccccc2)o1	13441596	QXTGFJRJOCFBHX-IBGZPJMESA-N	484.553	3.213	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NC(=O)C4CC4)c3)CC2)cc1	13703840	JONFWGAWADRHQO-UHFFFAOYSA-N	470.639	3.224	0	1	JGAF	
COc1ccc(C(=O)N[C@H](C(=O)NCC2CCN(C(C)C)CC2)c2ccccc2N(C)C)cc1	26377148	BUOSCOPJYMDWTM-VWLOTQADSA-N	466.626	3.469	0	1	JGAF	
CC(=O)O[C@@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)[C@H]12	58559582	DWFZNIQAXOOQFI-YOTDCDQCSA-N	497.611	3.247	0	1	JGAF	
COc1cc([C@H](O)[C@@H]2CNC(=N)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1	58584015	YNUVMEAHUNFWMQ-OHEPNIRZSA-N	451.502	3.106	0	1	JGAF	
CN(C)S(=O)(=O)N(C)Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)no1	66099172	HKFCEOCEWVEHIB-UHFFFAOYSA-N	467.979	3.010	0	1	JGAF	
CCN1CCN(c2nc(NCc3ccc(OC)c(OC)c3)c3cc(OC)c(OC)cc3n2)CC1	82127183	FOZIRXMGRHMTCX-UHFFFAOYSA-N	467.570	3.418	0	1	JGAF	
COCCNC(=O)c1cnc(NCc2ccccc2)nc1-c1cc(OC)c(OC)c(OC)c1	82144910	WJABLYVNEMADSG-UHFFFAOYSA-N	452.511	3.158	0	1	JGAF	
CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cc(C)cc2C1=O	82167064	RBEZKJOORKQLTE-HCXLOTKHSA-N	498.668	3.431	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O	82197922	VOVPGZBASHUMPQ-BUZMGHMJSA-N	497.661	3.456	0	1	JGAF	
CCOCCC(=O)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)C[C@H](C(C)C)N2	82206657	OORUNVOTKVMOLR-HXUWFJFHSA-N	450.539	3.027	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](C)[C@@H](O)c3ccccc3)N(C(=O)c3ccco3)C2)c1	82213785	GOVCIRZOPABOBU-CSILHSIFSA-N	478.545	3.326	0	1	JGAF	
CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)CCC)ccc2OC[C@@H]1C	95692463	RUFIKNIWNRYTLQ-NPPFBWRTSA-N	476.618	3.351	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)CC1CC1	95701803	KPTGPYKHLDIUOI-KHCICDEESA-N	458.624	3.464	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H]1CN(C)C	95782619	FGAUMIDRFZKAFX-YGKZAACZSA-N	472.561	3.180	0	1	JGAF	
O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	95795867	UOPCWUZGXYLQPD-WPFOTENUSA-N	464.472	3.230	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@H]1CN(C)C(=O)Nc1ccccc1	95833963	KHSSZEOFSRTVDG-SPEDKVCISA-N	454.571	3.137	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]1CO2	95888143	LPIZBVBGNXMKFZ-GZGNHOFSSA-N	491.588	3.391	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccc(OC)cc3)O[C@@H]1CO2	95888544	AUHBJRGVMQXULN-BGWNEDDSSA-N	495.576	3.131	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1	95892060	BQTFYWBFEVOYIE-SLYNCCJLSA-N	499.568	3.232	0	1	JGAF	
O=C(NCC[C@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)Nc1ccc(F)cc1	95904632	SMCSLAAODNPEPX-YVWKXTFCSA-N	466.460	3.346	0	1	JGAF	
CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCCN2CCN(C)CC2)cc1	104231753	RXAITXBFEZMQSQ-XNMGPUDCSA-N	494.636	3.330	0	1	JGAF	
COc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCCN1CCN(C)CC1	104251034	WNZJBPDPUYYFGD-LADGPHEKSA-N	471.001	3.194	0	1	JGAF	
Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(F)c(Cl)c4)cs3)cccc2n(C)c1=O	117159401	QANDLGIRCKMBGX-UHFFFAOYSA-N	458.902	3.334	0	1	JGAF	
COc1ccc(OC2CCN(c3nc4c(C(=O)N(C)C)nccc4nc3NC3CC3)CC2)c(F)c1	144344926	ISUROAUUIOKRNW-UHFFFAOYSA-N	480.544	3.496	0	1	JGAF	
CCN1CCN(Cc2nc3ccc(I)cc3c(=O)n2-c2ccccc2)CC1	169303730	BQXBVEVBDPPZSO-UHFFFAOYSA-N	474.346	3.128	0	1	JGAF	
O=S(=O)(Nc1cncc(-c2ccc3ncnc(OC4CCOCC4)c3n2)c1)c1ccccc1	169700777	DFQOZTRZCLZDHI-UHFFFAOYSA-N	463.519	3.445	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1CC(F)(F)C[C@@H](N)CO1	205635254	QYFKQWAZVKFMEO-RNCFNFMXSA-N	484.479	3.470	0	1	JGAF	
COc1cnc2ccc(=O)n(CCN3CCN(c4nc5cc(C(F)(F)F)ccc5[nH]4)CC3)c2c1	299833014	MZVQUVZELIRHGW-UHFFFAOYSA-N	472.471	3.122	0	1	JGAF	
COc1ccc([C@@H]2[C@H](C)C(=O)C[C@H](c3ccc(F)cc3)N2C(=O)CN2CCN(C)CC2)cc1	299858816	ULAASSRFKIMNFQ-BYPCIHSKSA-N	453.558	3.302	0	1	JGAF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1	299874212	AZJUYVQOURLJLL-WIUYXTQWSA-N	459.495	3.426	0	1	JGAF	
CCS(=O)(=O)c1ccc2nc(-c3cc(I)c(N)cc3OC)[nH]c2c1	587178680	HZTYYOXLCDYFNA-UHFFFAOYSA-N	457.293	3.219	0	1	JGAF	
C[C@]1(c2ccc(N3CCN(CCO)CC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587593519	KBIXQIZQEZXBHL-RPLLCQBOSA-N	460.530	3.384	0	1	JGAF	
O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ncccc1S(=O)(=O)N1CCCC1	587660431	FGMOSOFCFYZSRF-UHFFFAOYSA-N	450.495	3.371	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C(F)(F)F)nn2S(=O)(=O)N(C)C)N1	587722756	SQKPZJDKYCZIBG-AYVTZFPOSA-N	485.301	3.082	0	1	JGAF	
CCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587761100	OIYFAMSQCZUQLY-TUXXCZFBSA-N	457.340	3.359	0	1	JGAF	
CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)CC[C@]12NCCc1cnc3c(OC)cccc3c12	963027899	APADOGYLDGPANQ-YIXXDRMTSA-N	459.546	3.196	0	1	JGAF	
COc1cc([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC	1772589990	XHNZYDLNBBLDGC-VXKWHMMOSA-N	468.531	3.232	0	1	JGAF	
NC(=O)C12CC3C[C@@H](C1)C(NC(=O)c1cccc(NS(=O)(=O)c4cccc(F)c4)c1)[C@@H](C3)C2	1772601990	RBQRMZWWLTYSMM-FISBHGHLSA-N	471.554	3.037	0	1	JGAF	
Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@](=O)CC(=O)OC(C)C)cc3)n2C)c(F)c1F	1857578938	FYPQRYFCVXYSHL-STQSFFJQSA-N	492.544	3.288	0	1	JGAF	
CC[C@H](C)CC[C@@H]1[C@H](CO[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@@H]2O)CC[C@H]2C(C)(C)CCC[C@]21C	2356764788	MIVDYJHYLHQCEK-LRBJIEGNSA-N	456.664	3.488	0	1	JGAF	
C[C@H](CCC(=O)N1CCOCC1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356770501	XFIUNRVUFRRWGB-ZBADUTCFSA-N	477.686	3.223	0	1	JGAF	
CCCCN[C]1NC2=C(C[C@]3(C)CC[C@H]([C@H](C)C(=O)N4CCN(C)CC4)[C@H](O)[C@H]3[C@@H]2C)S1	2356843207	YBUWIEIVDWTTMT-BOJHYSLSSA-N	463.712	3.214	0	1	JGAF	
COc1ccc([C@H]2[C@@H](C(=O)N3CCOCC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1	4035428	JOPKAXIFJPBNNI-RDPSFJRHSA-N	484.549	3.064	0	3	JGAF	
CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](NC(=O)C(C)C)CC[C@@]45C[C@@]35C(=O)C[C@]12C	14969937	YFRKHWOYCOLFQE-LAYXPMECSA-N	488.713	3.296	0	1	JGAF	
CC(C)CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O	29401665	OMCUMKUZXWFIDW-JWQCQUIFSA-N	487.604	3.326	0	1	JGAF	
COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)NCCNC(C)=O)cc2NC3=O)ccc1O	63298134	LRINYHMQZRENCY-UHFFFAOYSA-N	460.490	3.243	0	1	JGAF	
O=C(CN1CC[C@H](F)C1)Nc1ccc(Cc2ccc(NC(=O)CN3CC[C@H](F)C3)cc2)cc1	66105014	UJDDKUIEDRDRRH-SFTDATJTSA-N	456.537	3.242	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)noc23)CC1	71317856	JYRWUSXRTGACLY-UHFFFAOYSA-N	474.539	3.467	0	1	JGAF	in-vitro
COc1cc2nc(NCCCNC(=O)c3cnccn3)nc(NCc3cccs3)c2cc1OC	82118706	JFDDQCBSOHSCRG-UHFFFAOYSA-N	479.566	3.343	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2OC)N(C(=O)CP(=O)(OCC)OCC)C1	82198732	XOMFJYRKFWHKTC-WOJBJXKFSA-N	484.530	3.364	0	1	JGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@@H](C)O	82219042	OTVBRUCETWNBMQ-QCKMAYSESA-N	480.605	3.214	0	1	JGAF	
CCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1	82222898	GYCUCJFTFZGGJI-UHFFFAOYSA-N	487.560	3.376	0	1	JGAF	
COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3nc(N)nc(N(C)C)n3)s2)cc1	96927344	PMVWRANITNYUHW-UHFFFAOYSA-N	475.534	3.135	0	1	JGAF	
CSc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)c1	100994161	WDNZMSUKQNKIIT-DTUNTVCMSA-N	481.618	3.109	0	1	JGAF	
O=C(Nc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1	113492245	VXOORXCYBKCEIX-DNQXCXABSA-N	469.541	3.113	0	1	JGAF	
CCc1cc2c(cc1N1CCOCC1)C(C)(C)c1[nH]c3nc(C(=O)N4CCOCC4)ccc3c1C2=O	114803048	PBVMZWLVHZNJRY-UHFFFAOYSA-N	488.588	3.305	0	1	JGAF	
CC(C)CO[C@@H]1CCCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)C1	116505879	PLALKTRHBMUZHB-HSALFYBXSA-N	463.648	3.420	0	1	JGAF	
CC(C)Cc1cc(CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)no1	168477024	GZMJQNSLXDYXKL-UEQSERJNSA-N	468.642	3.310	0	1	JGAF	
COC[C@@H](C)Oc1ncccc1Nc1ncnc2sc(C(=O)NCCCN(C)C)c(C)c12	169708373	WVVBFFAOXONVIH-CQSZACIVSA-N	458.588	3.234	0	1	JGAF	
COc1cn(-c2ccc3c(c2F)C(C)(C)C(=O)N3C)nc(-c2ccnn2-c2ccccc2)c1=O	204018089	ABMHXLCXDKBARY-UHFFFAOYSA-N	459.481	3.487	0	1	JGAF	
O=c1c2c(Cl)ccn2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1-c1cccc(F)c1	208114275	VSYBLIHWVCIUHC-HNNXBMFYSA-N	450.865	3.286	0	1	JGAF	
C[C@@H]1[C@H](NC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)C[C@H]2C[C@H]1C2(C)C	299887490	YYEWZHYGDPLPOY-ZLEJAIROSA-N	462.594	3.463	0	1	JGAF	
Cc1ccc(/C=C/S(=O)(=O)NCc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1	586941180	QJWVPJQEUUULLO-CMDGGOBGSA-N	459.471	3.255	0	1	JGAF	
O=C1COc2cc(Br)ccc2N1CCc1nc2cc(Br)cnc2[nH]1	586999720	HIUXXDVHWOTAPY-UHFFFAOYSA-N	452.106	3.451	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2nc(C[C@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2c1	587004572	XDXBNKHPIJDZPK-NSHDSACASA-N	464.341	3.211	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc21	587489179	BFYAXPQGGUJPOM-XMMPIXPASA-N	470.547	3.332	0	1	JGAF	
Cc1nn(CCC(=O)N2CCOCC2)c(C)c1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587759030	RRLIVMMHZWCPCW-QKFKETGDSA-N	493.421	3.448	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1	587840651	MEWIQMMJTZFKNW-QKKBWIMNSA-N	483.403	3.407	0	1	JGAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(S(=O)(=O)NCCN(CC)CC)cc1	587871593	ABCWWPPXEQFQFU-UHFFFAOYSA-N	488.585	3.397	0	1	JGAF	
COc1cc2c(cc1OC)[C@@H](c1c(C)nn(CCC(=O)O)c1C)N(C(=O)c1ccccc1N)CC2	963148197	YTLSZXNILYDONU-VWLOTQADSA-N	478.549	3.362	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1[C@@H](c1nc2ccccc2[nH]1)S(C)(=O)=O	963151261	SPBIKNHZNFLXRN-ZOBUZTSGSA-N	492.579	3.093	0	1	JGAF	
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC[C@H]3CCC[C@H](C(F)(F)F)C3)C[C@H]3C[C@H]32)c2cnccc12	1772603900	CWOOZDSAXNDAHB-CTRAYCPCSA-N	491.514	3.108	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1cnn(C(F)F)c1	1857602238	OQFZRLAHUSQULT-UHFFFAOYSA-N	453.453	3.103	0	1	JGAF	
CN1CCN(CC(=O)Nc2ccc3ncnc(Nc4ccc(Br)cc4)c3c2)CC1	1857751934	XHLNLKGIKOUYSL-UHFFFAOYSA-N	455.360	3.322	0	1	JGAF	
COc1cc(C2=N[C@H]([C@@H]3SC[C@@H]4[C@H]5SC[C@@](C)(C(=O)N34)N5C)CS2)c(O)c2ccccc12	2356436042	YMNOSVQKCORTHR-RQMPVFAYSA-N	487.672	3.463	0	1	JGAF	
CC(=O)O[C@H]1[C@H](OC(C)=O)C2=C(C)C(=O)O[C@]2(O)CC(C)=CCC[C@H](C)[C@H]2CC[C@@]1(C)O2	2356456675	MYOSOCZXLZVXDH-HSHDACAGSA-N	450.528	3.116	0	1	JGAF	
CC=C1CN2[C@H](C(=O)O)Cc3c([nH]c4ccccc34)[C@]2(C)C[C@]1(C)[C@@H](COC(C)=O)C(=O)OC	2356511645	GNJQKYXSIVCTTN-ZHBFVTLJSA-N	468.550	3.403	0	1	JGAF	
CCOC(=O)C1=CC(=CCn2ccnc2)c2c(cc3c(c2OC)[C@@H]2C=CC[C@@](C)(O)[C@@H]2O3)O1	2356738802	BOGFXRPHPGLQOJ-CDSRXRBVSA-N	450.491	3.370	0	1	JGAF	
COc1ccc([C@@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)NCc4c(C)nn(C)c4C)=C(Cl)C3=N2)cc1	104009847	NPRAELSKIOHIIU-IRXDYDNUSA-N	496.921	3.407	0	3	JGAF	
COc1cc([C@H]2CN3C(=O)CN(CCCO)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C	2133417	WZNKHIBOTIKUOW-PIIWDFAUSA-N	491.588	3.378	0	1	JGAF	biogenic
COc1cc([C@H](OC(C)=O)[C@@H]2COC[C@@H]2[C@@H](OC(C)=O)c2ccc(O)c(OC)c2)ccc1O	14435770	XTVMVCMAKJEEEJ-VBVDBJQASA-N	460.479	3.286	0	1	JGAF	biogenic
O=P(O)(O)[C@@H](Cc1ccc2c(c1)OCO2)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1	26006419	VICZFKNTXNDQOA-OFNKIYASSA-N	493.460	3.215	0	1	JGAF	
CC(C)(N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1	26275504	NQEGSKXLUMFKJZ-DEOSSOPVSA-N	458.606	3.439	0	1	JGAF	
O=C(O)[C@H]1CN(CCCP(=O)(O)O)CCN1CCC=C(c1ccccc1)c1ccccc1	26737340	XYSDPRGSQBVBTL-HSZRJFAPSA-N	458.495	3.147	0	1	JGAF	
C[C@@H]1C[C@H]2[C@H]3CCC4=Cc5c(cnn5-c5ccc(F)nc5)C[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO	27620201	WLKXGGQINZZHQK-XPNPUOCMSA-N	495.595	3.098	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2Cc1ccccc1)OCO3	28392524	AYSPZSWPKQILHK-NDEPHWFRSA-N	482.492	3.399	0	1	JGAF	
CCCCN(C(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)c1ccc(C(=O)OCCN(C)C)cc1	28756411	QUMKJYJSFBLOLV-XJUOHMSHSA-N	490.670	3.264	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1	49783651	OHKRUKRKVNWNNT-UHFFFAOYSA-N	479.585	3.484	0	1	JGAF	
CCOc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@](C)(OC(C)=O)[C@@]1(C)F	58590902	WTWCOVSIVCKLDK-PMQPGWGVSA-N	472.473	3.029	0	1	JGAF	
COC(=O)c1ccc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2CCNC(C)=O)cc1	82179517	XLFHUTPVEMKUTA-UHFFFAOYSA-N	476.512	3.210	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)N(C(=O)c2cnccn2)C1	82219513	RSANAXDYYFGDES-MJGOQNOKSA-N	466.460	3.091	0	1	JGAF	
CC[C@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1	82236742	HZDXLRPJQQJTOV-XJABCFGWSA-N	493.048	3.012	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CCN(Cc2cccc(F)c2)CC1	95793748	ARVDZKRDQMHBGS-QFIPXVFZSA-N	487.597	3.158	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1	95888675	KWUJGHWBESEPAX-SYYKKAFVSA-N	457.571	3.112	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccccc3)O[C@@H]1CO2	95892045	OACOLDQCQROFCY-BGWNEDDSSA-N	494.592	3.305	0	1	JGAF	
CCNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OCC)c3)O[C@H](C)C(=O)N4)CC2)c(C)c1	96274097	LRYGOSVXEZTIKJ-GOSISDBHSA-N	466.582	3.185	0	1	JGAF	
CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccc(Cl)o3)C(F)(F)F)c(=O)c2=O)c1O	101176922	XDIAMTWURDXGAQ-KRWDZBQOSA-N	457.792	3.396	0	1	JGAF	
CN1CCN(c2ccc(Nc3nc4c(Nc5cccc(S(C)(=O)=O)c5)cccn4n3)cc2)CC1	148202927	GMDMRUAQMKSFHI-UHFFFAOYSA-N	477.594	3.372	0	1	JGAF	
NCc1ccc(CNC(=O)[C@H]2[C@H](C(=O)Nc3ncc(Br)s3)[C@@H]3C=C[C@H]2C32CC2)cc1	168526874	XXXBXIFUDNKDGR-CYGHRXIMSA-N	487.423	3.448	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@H](CCCC3)[C@@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1	169364120	LTHUIJKIRBJVAY-GPHNJDIKSA-N	458.006	3.010	0	1	JGAF	
Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2Cl)[C@@H](N)CC3)cn1	199978731	JYDWRISVSQGHIN-GMAHTHKFSA-N	475.014	3.031	0	1	JGAF	
Cn1cc(-c2cccc(COc3ccc4c(c3)CCn3c-4cc(OC[C@H]4CCCO4)nc3=O)n2)cn1	209703486	CMUZGSPEHQURKQ-JOCHJYFZSA-N	485.544	3.399	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)C[C@](C)(F)C1	209924592	RJKKAGLRNOTBNA-FIKIJFGZSA-N	479.532	3.312	0	1	JGAF	
CN(C)C[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2ccc(N)nc2)CC1	219314822	OSKPKUBBIPVDEA-LJQANCHMSA-N	486.546	3.147	0	1	JGAF	
O=C(c1ccccc1-n1nccn1)N1CCOC[C@H]1Cc1ccc(Cl)c(-c2ncon2)c1	222085645	BQSVOWNLNGKKOQ-MRXNPFEDSA-N	450.886	3.054	0	1	JGAF	
COc1ccc(C(=O)N2CCC[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1	225913776	WRWUTJMGGFGWKY-XJKSGUPXSA-N	461.448	3.190	0	1	JGAF	
CC[C@@H](C)C(=O)O[C@H](C)[C@]1(O)CC[C@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	255213031	GOBCFOPWUXIJEG-QJVZTKDNSA-N	452.632	3.185	0	1	JGAF	
C[C@@H]1[C@@H](O)[C@H](OC(=O)/C=C/c2ccccc2)[C@]2(C)[C@@H]3[C@@H](CC[C@]24CO4)O[C@@H]2O[C@@H](C[C@H]2CCO)[C@@]13C	255259397	PKOQDWSZWMKUAL-IGUMNEKPSA-N	498.616	3.326	0	1	JGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@H](O)C5CCOCC5)[nH]c4c3)cc2)CC1	586915717	GVYHUXHKGKOYKN-RUZDIDTESA-N	477.609	3.065	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1ccc(N2C[C@H](O)[C@@H](O)C2)c(-c2cc[nH]n2)c1	1772592823	YVZSBPMPVDSBSG-OALUTQOASA-N	464.856	3.039	0	1	JGAF	
N[C@@H](CC(=O)N1CC[C@H]2[C@H](CCc3nnc(C(F)(F)F)n32)C1)Cc1cc(F)c(F)cc1F	1772616785	LCCNKZPGMKJBKG-SIVJFFJCSA-N	461.410	3.010	0	1	JGAF	
CCCCCC[C@H](CCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	1857614421	OCHCZOJTXFITAC-SIMLYKSHSA-N	476.651	3.216	0	1	JGAF	
O=S(=O)(NCCNc1nccc(-n2ccc3cccnc32)n1)c1cccc(C(F)(F)F)c1	1911576797	NYQUEAUWLDNUHD-UHFFFAOYSA-N	462.457	3.225	0	1	JGAF	
COC(=O)C=CCC=CC[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C=C[C@@H](O)COc1cccc(C(F)(F)F)c1	2356430246	REFZGTXXBBUTMJ-BLCKVISQSA-N	470.484	3.425	0	1	JGAF	
CC1=C(CO)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@H]3[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	2356529480	IGFKUMFULSVXQU-VGOPYJMASA-N	470.606	3.401	0	1	JGAF	
C[C@]1(C(=O)NS(=O)(=O)c2cccc(F)c2)CCN1C(=O)Cc1ccc(Cl)cc1Cl	61926366	ZHNXGFXLIWPNPT-LJQANCHMSA-N	459.326	3.171	0	3	JGAF	
COc1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)Cc2ccc(-c3ccccc3)cc2)cc1	61930920	PXJDWOAPIFWZSL-SANMLTNESA-N	478.570	3.401	0	3	JGAF	
COc1ccc(NC(=O)C2=CN3CCN(Cc4ccccc4C(F)(F)F)C(=O)N=C3O2)cn1	205209774	QVWVCJOAANPTJE-UHFFFAOYSA-N	461.400	3.213	0	3	JGAF	
CCCOc1cc(-n2nnc3c(C(=O)OCC)c(C(F)(F)F)nn3c2=O)c(F)cc1Cl	35245079	MFMQWTRETSWADU-UHFFFAOYSA-N	463.775	3.052	0	1	JGAF	
C[C@@H]1C[C@@H]2[C@H]3CCC4=Cc5c(cnn5-c5ccc(F)nc5)C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	40565503	WLKXGGQINZZHQK-WAPSVUTMSA-N	495.595	3.098	0	1	JGAF	
CN[C@H](C(=O)N[C@H](C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12	40847748	FJLIQSPREZELGY-SENZLTECSA-N	484.641	3.064	0	1	JGAF	
CC(C)(CNC(=O)c1ncccc1O)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1	64559533	NUGSUIAMNWUMFA-UHFFFAOYSA-N	482.537	3.338	0	1	JGAF	
CCSc1c(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H]4CCCN[C@@H]4C3)c(OC)c2n1C1CC1	72178661	XQPIGUGPMAIGBI-BLLLJJGKSA-N	461.559	3.483	0	1	JGAF	
COc1cc2nc(N3CCN(c4ccc(F)cc4)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	82130071	CCJCLJSCQVJTFG-HXUWFJFHSA-N	494.571	3.193	0	1	JGAF	
CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)C1	82193362	UPBVCVMGGLFQOR-PCCBWWKXSA-N	483.565	3.205	0	1	JGAF	
CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O	82236420	IELMOINBXVNVGJ-FQRUVTKNSA-N	494.636	3.268	0	1	JGAF	
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCC(=O)N4CCCCC4)C[C@@H]3C(=O)O)c2c1	95573140	AAZICXVFEMNNFC-VPHKFGTKSA-N	483.609	3.482	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C	95679432	ZMVFIDDWBBZNAJ-GSHUGGBRSA-N	486.638	3.498	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccn1)[C@H](C)CO2	95688243	CVXZYPWLHKSGAR-GLDPYIMESA-N	468.598	3.436	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(C)=O)[C@H](C)CO3)c1	95691261	LCEYSZSEEBOWFL-ATLLOTDBSA-N	497.592	3.300	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2cc(Br)ccc2S1(=O)=O	95699823	DHCSUEOQHZSWEU-WWMYMODYSA-N	497.455	3.350	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)c1ccccn1	95714187	FRNUUBVOTSLYJL-GLDPYIMESA-N	499.633	3.190	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccccn1	95731248	HJKYHUWIGCJTPR-IUKKYPGJSA-N	464.566	3.036	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NC3CCCC3)O[C@H]1CO2	95891874	LQKUFEFGQNIODA-VCOUNFBDSA-N	457.571	3.255	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1)NCCc1ccccc1	95900860	YWCZLJIWAJYPHK-ZMQLRHKASA-N	464.562	3.169	0	1	JGAF	
O=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@@H](NS(=O)(=O)Cc3ccccc3)CN12	96168530	DNOYGOXMEVBJIC-WBVHZDCISA-N	455.458	3.088	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@@]2(O)O[C@@]34C[C@@H]2C(=O)[C@@]1(C)[C@@H]3CC[C@]1(C)C4=CC(=O)O[C@@H]1c1ccoc1	169308832	URGZBBCARSDFSL-GCILVSNRSA-N	484.545	3.492	0	1	JGAF	
CNC(=O)COc1ncccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	169695376	FIFIJRWQIFUUTN-VXKWHMMOSA-N	491.569	3.433	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](F)[C@@](C)(N)CC1	169699555	BKNHHSSJOBKGEW-QKKBWIMNSA-N	479.532	3.312	0	1	JGAF	
CC[C@H]1C[C@]2(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C[C@@H](N[C@@H]3CCOC[C@@H]3OC)C[C@@H]2O1	169706008	PWUWHWVTTQBHPZ-ZPOOQCFYSA-N	497.558	3.095	0	1	JGAF	
CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCNCC1	207345718	QPQVFVWZSRRLKL-UHFFFAOYSA-N	466.611	3.452	0	1	JGAF	
O=C(NCCc1ccncc1)C1CCN(C(=O)[C@@H]2CCCN2Cc2ccc(Cl)cc2)CC1	299856887	KQOFYQSAGPKDQL-QHCPKHFHSA-N	455.002	3.297	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C(F)(F)F)ncc3[nH]2)C(C)C)cc1	586932621	ICXLJPOPBRKEQK-GOSISDBHSA-N	469.489	3.288	0	1	JGAF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1	586935208	GWRXQPKSROSLSG-JTQLQIEISA-N	499.895	3.227	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c2c1	587167248	JGBLEPNPAKCSPC-UHFFFAOYSA-N	480.568	3.482	0	1	JGAF	
CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(C(=O)OC)ncc4[nH]2)cn3C2CC2)CC1	587172404	HVHQQHYCQIUGBB-UHFFFAOYSA-N	490.539	3.342	0	1	JGAF	
COc1cc2c3c(c1)O[C@]1(CC(=O)N(c4cccc(C(F)(F)F)c4)N=C1C(=O)O)[C@@H](C2)C3=O	587423207	SFHJOVQZIGMYFH-LHSJRXKWSA-N	460.364	3.078	0	1	JGAF	
O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2cccn2N2C(=O)c3ccccc3C2=O)N1	962964929	KCQIUBLSYQHDAA-BEFAXECRSA-N	457.820	3.040	0	1	JGAF	
CN(CC(=O)O)c1ccc(C(F)(F)F)cc1[C@H]1N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963238796	WKHRLGGMVKUMDK-WIYYLYMNSA-N	459.424	3.463	0	1	JGAF	
C[C@H]1CN(Cc2ccc(OC(F)(F)F)cc2)C[C@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1	1772575193	LJAXHJPWGMYUHE-KBXCAEBGSA-N	477.487	3.446	0	1	JGAF	
COc1ccc(-n2nc(-c3nc[nH]n3)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1	1772581385	QUKMVUASPIXKAG-UHFFFAOYSA-N	483.532	3.386	0	1	JGAF	
CC(C)Nc1cc(-n2ccc3cc(CNC(=O)C4CC4)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O	1772653784	YRCMXTKNSXAIGF-OAQYLSRUSA-N	496.587	3.106	0	1	JGAF	
CC(=O)N[C@@H]1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1	1857565048	VYTPNDKTGJQWFT-QGZVFWFLSA-N	491.621	3.172	0	1	JGAF	
CC[C@]1(C)C[C@H](OC(=O)CSc2nc(=N)[nH][nH]2)[C@@]2(C)CC[C@H](C)[C@@]3(CCC(=O)[C@H]23)[C@@H](C)[C@@H]1O	2356427307	VUSKAKFAMMEXDX-IXBDCFOVSA-N	478.659	3.440	0	1	JGAF	
CN(C)c1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@@H]4CNS(=O)(=O)c3cccs3)n(C)n2)cc1	2356843997	NRLWVMJXUQXFFF-CEWLAPEOSA-N	485.679	3.371	0	1	JGAF	
O=C(c1ccco1)N1CCC[C@H](c2nc3n(Cc4c(Cl)cccc4Cl)[nH]nc-3c(=O)n2)C1	104179392	JTVAEGFPGRQAFW-LBPRGKRZSA-N	473.320	3.434	0	3	JGAF	
O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2)[C@H]1Cc2ccccc2CN1	16032972	QSZPQBZNMUEBQE-DNQXCXABSA-N	482.540	3.277	0	1	JGAF	biogenic
CC1(C)CC(=O)[C@H]2C(=Nc3[nH]c(SCCN4CCOCC4)nc(=O)c3[C@H]2c2cccs2)C1	18175909	POKCCZYJWPEPSZ-MSOLQXFVSA-N	472.636	3.479	0	1	JGAF	
CCOC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)C(C)(C)N	27862266	TWGMTABMRBJVLL-RPBOFIJWSA-N	489.616	3.285	0	1	JGAF	
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCN2C(=O)CCN2c2ccccc2)CC1	27985619	BPVLCMGWXKCQCX-UHFFFAOYSA-N	478.593	3.091	0	1	JGAF	
Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(C(F)(F)F)c(F)c4)cs3)nsc2n(C)c1=O	68246212	JEPYVPCCTJDATH-UHFFFAOYSA-N	499.471	3.156	0	1	JGAF	
Cc1cnc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3O[C@@H](C)C(F)(F)F)CC2)c(F)c1	78938646	VGZUQQOIPLIXCO-AWEZNQCLSA-N	489.491	3.225	0	1	JGAF	in-vitro
O=C(OCCOCCN1CCNCC1)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	82074949	STBGVURYXKICOE-UHFFFAOYSA-N	481.393	3.458	0	1	JGAF	
COc1cc2nc(N3CCN(Cc4ccccc4)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	82130086	FVZAOUCNZGDFAI-NRFANRHFSA-N	490.608	3.050	0	1	JGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C(C)C	82165427	DJSWKRWONVYOCJ-LADGPHEKSA-N	486.657	3.120	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2OC[C@@H](C)NC[C@H]1C	95571042	SLXXNDOTBOUXJA-LNPFQXMTSA-N	484.553	3.153	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)CCN(C)C	95663915	IEBNCDQMHLDDBS-LZCXECNNSA-N	481.637	3.122	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95687044	WJUYSWWAMIQYKA-WOGXIUBCSA-N	485.556	3.431	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@H](C)NC[C@@H]1C	95687223	RROITBJRLVSWHO-PJSUUKDQSA-N	459.547	3.029	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)Cc1ccccn1	95700540	VUPJLSTYSYUBOU-DFIYOIEZSA-N	496.633	3.044	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3C)cc2OC[C@H](C)N(C)C[C@@H]1C	95865150	VMCYUUKPCWGJCJ-YDHSSHFGSA-N	489.638	3.232	0	1	JGAF	
COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CCn2cc(-c3ccccc3)nn2)O[C@@H]1CO	95905093	NDVPIYMUFIVVFZ-GREBRCKQSA-N	451.527	3.074	0	1	JGAF	
CN1CCN(Cc2cccc(Cc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1	96169639	BYBINGVUPJOYRQ-UHFFFAOYSA-N	475.618	3.138	0	1	JGAF	
CN1CCN(c2ccc(Cc3nc4c(-c5cccc(N(C)S(C)(=O)=O)c5)cccn4n3)cc2)CC1	96169650	LXBOIOHRWZNFKQ-UHFFFAOYSA-N	490.633	3.135	0	1	JGAF	
CC(C)C[C@@H](C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]21)N(C)C	96921265	ANAIAONRHKYHOR-OBZTUIKSSA-N	475.577	3.197	0	1	JGAF	
CC(C)(C(=O)N[C@H]1[C@H]2CC[C@H]1C[C@@H](C(=O)O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	100065706	XJQAEHQNLAKSQM-IUVQAAGXSA-N	468.520	3.007	0	1	JGAF	
NS(=O)(=O)c1ccc(OCCCN2CCC([C@](O)(c3cccc(F)c3)c3ccccn3)CC2)cc1	103256819	INGQKBOOCCZMBG-SANMLTNESA-N	499.608	3.285	0	1	JGAF	
COCCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2	105236927	STZRJVITWRDKPC-HZPDHXFCSA-N	454.449	3.076	0	1	JGAF	
COc1ccc(/C=C/C(=O)N2Cc3[nH]cnc3C[C@@H]2C(=O)NCCc2cccc(Cl)c2)cc1OC	135864299	FONLCJGUHFZMGJ-FGBWHXJSSA-N	494.979	3.406	0	1	JGAF	
CN1CCN(CC(=O)N[C@H]2CC3(N(C)C)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1	169370468	JMAOZDWVBBGYDL-CIVVDIMJSA-N	460.666	3.400	0	1	JGAF	
CCCC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@H]4O[C@H](C[C@@](C)(O)[C@H](OC)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	195200242	IPJWOGNRRLDDDL-DIQBGUHNSA-N	452.588	3.400	0	1	JGAF	
COC(=O)c1ccc2nc([C@@H](N)c3cc(OC)c(OC)cc3Br)[nH]c2c1OC	586974535	DLZXORTUBLTAGR-HNNXBMFYSA-N	450.289	3.186	0	1	JGAF	
COc1cc(Br)c([C@H](N)c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1OC	586976154	UNYPJBPLWDFXPJ-FQEVSTJZSA-N	461.360	3.223	0	1	JGAF	
CCOc1cc(/C=C/c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)ccc1OC(F)F	587131369	ZCZMTIKSBROQKV-XBXARRHUSA-N	486.519	3.484	0	1	JGAF	
COc1cc2c3c(c1)O[C@@]1(C(=O)N(CCN(C)C)c4ccc(Br)cc41)[C@@H](C2)C3=O	587417131	IWBJEYQXNNXJGU-KSFYIVLOSA-N	457.324	3.009	0	1	JGAF	
CC[C@@H](F)CNc1cc(-n2ncc3cc(Cl)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O	1772607862	NYYBKXVMRIAOFQ-RHSMWYFYSA-N	466.920	3.468	0	1	JGAF	
CC[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1	1772615545	KHWXHEPHEFIUGO-JTQLQIEISA-N	464.292	3.072	0	1	JGAF	
C[C@H]1CC(N2CC[C@H](CNC(=O)c3ccc(Cl)c(Cl)c3)N[C@H](CCN)C2=O)C[C@H](C)C1	1772621993	GFFYNOWKGQZKNH-BONWFUQQSA-N	469.457	3.456	0	1	JGAF	
COC(=O)[C@@H](NC(=O)O[C@H]1C(=O)c2ccc(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2)C(C)C	8682041	FSFMJRDGKPNZTM-NNWRFLSQSA-N	471.462	3.033	0	3	JGAF	
C[C@@]12C(=O)N(c3ccccc3C(=O)NC[C@H]3CCCO3)C(=O)N1CCc1c2[nH]c2ccccc12	2108431	ZOTWHTSKMBKRHU-AKJBCIBTSA-N	458.518	3.317	0	1	JGAF	biogenic
CC(C)C[C@]1(C(=O)O)N[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21	2466166	BANSTYDAZSQOBZ-XWQURZDVSA-N	455.442	3.054	0	1	JGAF	
CN1CCN(C(=O)CN2C(=O)[C@@H](NC(=O)Nc3cccc4ccccc34)CCc3ccccc32)CC1	13899108	NOWQBQBDJXCZIK-DEOSSOPVSA-N	485.588	3.083	0	1	JGAF	
CCN(CC)C(=O)[C@@H]1CCCN(C(=O)c2cc(N)c3nc(-c4ccc(Br)o4)nn3c2)C1	26983736	BQRGSPQJKCXBSD-CYBMUJFWSA-N	489.374	3.055	0	1	JGAF	
COc1ccc(-c2cc3ncn([C@H]4CCN(C(=O)N(C)[C@H]5CCN(C)C5)C4)c(=O)c3s2)c(C)c1	28818544	KAJDPAAGWUDFJI-ROUUACIJSA-N	481.622	3.445	0	1	JGAF	
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)CN(C)[C@@H]1C2	28950391	DXPGUJSZTUBFCW-KHCICDEESA-N	455.549	3.357	0	1	JGAF	
Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3C[C@H](C)N[C@H](C)C3)cc2F)o1	40935130	MPVLVHKZKJIKCR-MRUHUIDDSA-N	463.575	3.146	0	1	JGAF	
CN(C[C@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CCN(Cc2ccccc2F)CC1	66251980	PAPQQRDADDZDFV-DEOSSOPVSA-N	459.516	3.180	0	1	JGAF	
CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@@](C)(CC(C)(C)O)OC3)cc1	71318295	SOAONDOGFZWZCO-XMMPIXPASA-N	455.559	3.028	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)c2ccco2)C1	82200411	UNXJVASIOIBLAB-WOJBJXKFSA-N	458.555	3.446	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccncc1)CC31CCN(C(=O)C2CC2)CC1	95663397	IFTIBKDNSCXWNO-XMMPIXPASA-N	474.605	3.401	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)NC[C@H](C)[C@H](OC)CN(C)C3=O)cc1	95690113	WEWHHSRLSBIWPH-YGKZAACZSA-N	455.555	3.041	0	1	JGAF	
COc1cccc(CN2CC(c3cc(NC(=O)c4cnn5cccnc45)n(-c4ccc(C)cc4)n3)C2)n1	145889929	CZJDULANIMMHHG-UHFFFAOYSA-N	494.559	3.479	0	1	JGAF	
CC[C@@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149172556	LKAYCEHIZZCMRB-CFLQYTFWSA-N	465.520	3.191	0	1	JGAF	
Cc1noc(C)c1Nc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(F)c(Cl)c1)CC2	169331607	UWAKJZZVCFOXJQ-GOSISDBHSA-N	460.897	3.419	0	1	JGAF	
Cn1cc2cc(-c3n[nH]c4ccc(C(=O)N[C@@H]5CCC[C@](O)(Cn6ccnc6)C5)cc34)ccc2n1	216215201	PQAXUQCDOGFQCS-FQRUVTKNSA-N	469.549	3.417	0	1	JGAF	
COC(=O)CCC(=O)N1CCc2cc(OC)c(OC)c3c2[C@@H]1Cc1cc(OC)c(OC)cc1-3	238756535	FHAPTVYPHYVHQF-KRWDZBQOSA-N	455.507	3.323	0	1	JGAF	
CO[C@H]1C=C[C@@]2(C(=O)[C@H](CCc3ccc(O)cc3)Cc3cc4c(cc32)OCO4)[C@@H](N(C)C=O)C1	238779621	UHEVSAVWQDYEQH-ITGYGSAXSA-N	463.530	3.165	0	1	JGAF	
O=C(C[C@@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1	261084075	CFTKIUKLSZSRGT-CEMLEFRQSA-N	458.599	3.465	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C)c(Br)cc3[nH]2)[C@@H](C)O)cc1	586939478	URGLYYKYYWSXRL-PIGZYNQJSA-N	454.346	3.043	0	1	JGAF	
CC(=O)c1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2c1	586944836	XVBKKFZCEWNFEY-UHFFFAOYSA-N	474.970	3.377	0	1	JGAF	
COc1ccc(Cc2nc3cc(F)cc(Br)c3[nH]2)cc1S(=O)(=O)N1CCOCC1	586957324	YKHQGBAVKMRXKC-UHFFFAOYSA-N	484.347	3.085	0	1	JGAF	
Cn1nc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)c(I)c1C(=O)O	587179383	ABBKEWYGJITCMG-UHFFFAOYSA-N	452.130	3.165	0	1	JGAF	
COC(=O)[C@]1(c2nc(N)sc2Br)N[C@@H](C)Cc2ccc(F)c(Br)c21	587854875	UIXFLTJZJCVZEV-XHLQUELWSA-N	479.169	3.340	0	1	JGAF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]12C(=O)c1cc(C(=O)O)[nH]c1-c1c(C(=O)O)cc(C(=O)O)nc12	963243039	RCOJEMGXGRZEHY-GWQKEKGPSA-N	489.484	3.268	0	1	JGAF	
Cc1[nH]c2ccccc2c1[C@@]1(C(=O)N2CCN(c3ccccc3)CC2)c2nn(C)cc2CCN1C	963953698	CLKPQCLHLABWRO-NDEPHWFRSA-N	468.605	3.290	0	1	JGAF	
NCC[C@H]1N[C@@H](CNC(=O)/C=C/c2ccc(F)cc2F)CCN(c2ccc3ccccc3c2)C1=O	1772590125	ROJAOCQFFVGQBI-JNJNSXIWSA-N	478.543	3.360	0	1	JGAF	
COC(=O)[C@@H]1[C@@H]2C(=O)[C@H](C)CC[C@]3(C)OC(=O)C(OC)=C(C(C)C)[C@@H]3CC=C(C)[C@@H]2O[C@@]1(C)O	2356322920	DHYUORJOPDCJCU-POKKRUBWSA-N	478.582	3.323	0	1	JGAF	
COc1ccc2c3c(n(C(C)=C(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)[C@@H]3O	2356661450	BOFFNKYESMKUPP-BLOLXIMHSA-N	479.577	3.497	0	1	JGAF	
C[C@@H]1C(=O)O[C@H](c2cc(O)cc(O)c2)[C@H](C)[C@H](Nc2ccccc2C(=O)O)[C@H](C)C(=O)[C@@H](C)[C@@H]1O	2356714601	CWHSFNZCFPVDOB-MDWCBGKSSA-N	485.533	3.349	0	1	JGAF	
Cc1ccc([C@H]2N[C@]3(CCCN(Cc4ccc(C(F)(F)F)cc4)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1	61921238	PWOTZPKSKRNNCV-QTDDQOEGSA-N	485.506	3.451	0	3	JGAF	
COC(=O)c1cc2c(c3c4ccccc4n(S(=O)(=O)c4ccc(OC)cc4)c13)C(=O)N(C)C2	199732605	BMDYLRQPBQMPIO-UHFFFAOYSA-N	464.499	3.412	0	3	JGAF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)nc5)C[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO	27620185	WLKXGGQINZZHQK-XRSHDJJOSA-N	495.595	3.098	0	1	JGAF	
Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3cccc(-c4ccccc4Cl)c3)C2)cc1F	49032396	ZXBBDLDHAJNKPB-GJZGRUSLSA-N	462.934	3.357	0	1	JGAF	
CNC(=O)CN1CCN(c2ccc(Nc3ncc4ccn(Cc5cc(F)cc(F)c5)c4n3)cc2)CC1	53213715	CWGDWEGCDNAPAD-UHFFFAOYSA-N	491.546	3.369	0	1	JGAF	
COc1c(N2CC[C@@H]([C@H](N)c3ncco3)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12	71296193	LYVDLCJLCOFXJA-BMIGLBTASA-N	471.514	3.314	0	1	JGAF	
COc1ccccc1CNc1nc(N2CCN(c3ncccn3)CC2)nc2cc(OC)c(OC)cc12	82125680	BYNIKHGKHMJGGG-UHFFFAOYSA-N	487.564	3.384	0	1	JGAF	
CCCCNC(=O)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC1(CCN(C(C)=O)CC1)O2	82182404	XENROIIMQJSNMW-HSZRJFAPSA-N	484.641	3.023	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)Cc2ccccc2OCc2ccccc2)C1	82198404	VJOWGNUMKLSDRG-NKKJXINNSA-N	468.594	3.091	0	1	JGAF	
CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C	82237154	MJORBKKEXZLHCD-PQNGQFLHSA-N	486.657	3.120	0	1	JGAF	
O=C(NOCCO)c1ccc2cnsc2c1Nc1ccc(I)cc1F	84688315	RWZBARRAYNKEQD-UHFFFAOYSA-N	473.267	3.437	0	1	JGAF	
CCCNC(=O)N1CC2(CN(CC3CCCC3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	95666777	ZPMAJJVXFOGGJK-JOCHJYFZSA-N	454.615	3.399	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C	95679694	BREVZCHILCNKPX-WYEJZRMESA-N	480.609	3.436	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1ccncc1)[C@@H](C)CO2	95691533	PWNDPCFAFIGLCA-YDIMBITNSA-N	496.608	3.467	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95733487	OYGLGTZFOSPOAJ-JLUDUOQYSA-N	459.612	3.015	0	1	JGAF	
COC(=O)[C@@H]1CCCN1c1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1	96175440	HYAZBUZIZWBOKQ-FQEVSTJZSA-N	498.547	3.178	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@@H]3CCC[C@@H]2[C@H]2c4ccc(Cl)cc4CCN2C3=O)cc(OC)c1OC	100405815	XKMZDPUECWRNRR-WOIUINJBSA-N	498.963	3.438	0	1	JGAF	
COc1cc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)ccc1OC[C@@H](O)C1CC1	118798453	QKWXHKFUQHMBFV-HXUWFJFHSA-N	452.898	3.359	0	1	JGAF	
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NCCc2ccccc2)C(C)C)ccc1OC	165977809	XATKUPBDQQVNPD-LOSJGSFVSA-N	483.653	3.381	0	1	JGAF	
COc1cc2oc(-c3ccc(OC(=O)N4CCN(C)CC4)cc3)cc(=O)c2c(OC)c1OC	205736199	MDMIBHBETMZPPU-UHFFFAOYSA-N	454.479	3.232	0	1	JGAF	
CC1=C(C)[C@H](O)[C@@H]2/C=C/C[C@@H](C)C[C@@](C)(O)/C=C\[C@@H](O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]13	257555289	UMHVFKLUODBPSC-GRGGFGATSA-N	451.607	3.311	0	1	JGAF	endogenous,in-man
COC(=O)c1cc2[nH]c([C@H](N)c3cc(OC)c(OC)cc3Br)nc2cc1OC	586976555	VWUHNRWFQHHIJH-QGZVFWFLSA-N	450.289	3.186	0	1	JGAF	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587846213	UKGJXGUORTXKPG-YEHQLJQYSA-N	456.381	3.385	0	1	JGAF	
COc1ccc2c(c1OC)[C@H](c1c(N3CCSCC3)nc3ccccn3c1=O)N(C)[C@@H](C)C2	962632451	JOZFVZVPPBFPJU-KSFYIVLOSA-N	466.607	3.231	0	1	JGAF	
Cc1cnc([C@H]2CN(c3ccc(C(F)(F)F)cn3)CCN2C(=O)C2CCS(=O)(=O)CC2)s1	1772581632	YBTJOTKCDWXHNX-MRXNPFEDSA-N	488.557	3.080	0	1	JGAF	
COc1ccn2c(c1)nc1c2c(=O)n(CC2CC2)c(=O)n1Cc1ccc(Br)cc1	1772619701	WLRYWLSCMORCNI-UHFFFAOYSA-N	455.312	3.040	0	1	JGAF	
CCCCCOc1cc2c(c(OCCCCC)c1OC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]1OC2=O	1772633146	FMZYUHFSEGWLRM-OHHYZGJZSA-N	482.570	3.180	0	1	JGAF	
CCn1c([C@H](CCCNC(=N)CF)NC(=O)c2cccc3c2C(=O)NC3)nc2cc(OC)ccc21	1857641437	TYSXUOAUZWLXEI-SFHVURJKSA-N	480.544	3.096	0	1	JGAF	
Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@]24C[C@@H]2COc2ccc(C(F)(F)F)cc24)C3=O)cn1	1857764019	DVRJXBHNVKVMOA-MWTRTKDXSA-N	470.451	3.167	0	1	JGAF	
CC1=CC(C)(C)[C@@H]2O[C@]3(O)CC[C@]4(C)[C@H](c5ccco5)O[C@@]5(C(C)C)C[C@H]4[C@@]34O[C@]1(O)[C@@]2(O)[C@H]4O5	2356431463	RQPCTKKIUSBBLR-VYASJHJASA-N	488.577	3.171	0	1	JGAF	
C[C@H](CCC[C@@](C)(O)CO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356557701	XZDHXPDYLPEFQI-XXXNKVCZSA-N	452.676	3.498	0	1	JGAF	
CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](OC(=O)C=C(C)CC(=O)OC)[C@H](O)C[C@H](C)[C@H]2[C@@]1(C)C(=O)CCO	2356814052	BXCOZAAJEASKNU-CPWZYQSDSA-N	464.599	3.231	0	1	JGAF	
COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@@H]1C(C)(C)C[C@H]2NS(=O)(=O)c1ccc(C)cc1	2356829393	IXZNJCCLKOYAMI-ZLSIYFNSSA-N	480.671	3.152	0	1	JGAF	
Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1	4388568	TXBBCCNMFHSUFW-OFNKIYASSA-N	494.596	3.214	0	3	JGAF	
COc1cc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)cc(OC)c1OC	6577068	RAJJMJDIKLMNLV-QGZVFWFLSA-N	471.535	3.052	0	3	JGAF	
COc1ccc(CN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1	768243	JKARWZLTXHDJDY-VWLOTQADSA-N	493.604	3.162	0	1	JGAF	
CC(=O)N1CCC2(CC1)C[C@H](NC[C@H]1CCCO1)c1cc(C(=O)N3CCCCC3)ccc1O2	787586	CFOCCYXEODFANV-GGAORHGYSA-N	455.599	3.286	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N1CCOCC1	4153770	ZIGBRGUTYGOGGB-RBBKRZOGSA-N	470.522	3.062	0	1	JGAF	
O=C1N[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1	13780010	RHDRKQCNNGBNHC-XPGKHFPBSA-N	456.546	3.033	0	1	JGAF	
CCOC(=O)c1cc(CCn2cnc3c2NC=NC[C@@H]3O)c2c(c1Br)CCCC2	13861948	IRTXPOVWLLEEFL-KRWDZBQOSA-N	461.360	3.431	0	1	JGAF	
Cc1c(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc(Br)c(=O)n1C	14947707	NPARCSMBGVQOOU-UVIMBBFXSA-N	450.352	3.124	0	1	JGAF	
O=C(O)CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21	26375523	CTAHPXXZSACISG-XMMPIXPASA-N	452.470	3.193	0	1	JGAF	
NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5ccccn5)c4)c23)CC1	28903146	NLIUCSKZGNJKGU-UHFFFAOYSA-N	453.554	3.189	0	1	JGAF	
Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1CC(=O)NCCN(C)C	43076644	UTXKLVJJPSLQCP-UHFFFAOYSA-N	490.048	3.005	0	1	JGAF	
COc1ccc2c(c1)c(C1=C(n3ccc4ncccc43)C(=O)NC1=O)cn2CCCn1ccnc1	43079859	PYHDPTGVFANSRA-UHFFFAOYSA-N	466.501	3.311	0	1	JGAF	
CC[C@H]1Oc2ccc(C)cc2N(CC(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)C1=O	58094907	IGMNEYCJMCEJJX-JOCHJYFZSA-N	471.001	3.091	0	1	JGAF	
CC(C)(CNC(=O)c1cocn1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1	64560234	DRXGOOIWTDGVHF-UHFFFAOYSA-N	456.499	3.225	0	1	JGAF	
O=C(CN1CC[C@@H](F)C1)Nc1ccc(Cc2ccc(NC(=O)CN3CC[C@@H](F)C3)cc2)cc1	66105012	UJDDKUIEDRDRRH-NHCUHLMSSA-N	456.537	3.242	0	1	JGAF	
CN(C)CCOCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1	82069158	YEHXUWLKFAPKNE-OAQYLSRUSA-N	467.591	3.273	0	1	JGAF	
Cc1cccc2cc(Cn3nc(C#C[C@@H](C)O)c4c(N)ncnc43)n(C3CCCCC3)c(=O)c12	88345788	HZMWDVGQVIICMK-QGZVFWFLSA-N	456.550	3.318	0	1	JGAF	
COc1cccc(NC(=O)Nc2ccc3c(c2)OC[C@@H](C)NC[C@@H](C)[C@H](OC)CN(C)C3=O)c1	95690107	NAQHKEYVSHPAHI-SEPYTNNBSA-N	470.570	3.433	0	1	JGAF	
CCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@@H]2[C@@H](CO)O1	95899849	HBXIWMAFECUACR-YWWGLXIYSA-N	469.538	3.250	0	1	JGAF	
Cn1cnc(S(=O)(=O)N2C[C@H]3[C@@H](C2)[C@]3(CNC(=O)c2ccc(Cl)c(Cl)c2)CC2CC2)c1	103271434	NASJQAXNIBNXGK-VPTLXERWSA-N	483.421	3.194	0	1	JGAF	
C[C@@H](Oc1cc(-c2cccc(S(C)(=O)=O)c2)cnc1N)c1cc(F)ccc1N1NC=CN1	103543982	CNOPXBIRDNNWIV-CQSZACIVSA-N	455.515	3.314	0	1	JGAF	in-vitro
O=C(NCc1cccc(OCCOc2nc[nH]n2)c1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1	114404327	WFPGYUCYJRBHPK-UHFFFAOYSA-N	494.558	3.219	0	1	JGAF	
Cc1cc(OCF)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)n1	167685528	VZKUTAXMEIXBFQ-RBUKOAKNSA-N	473.402	3.406	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1CC[C@@H](N)[C@H](F)CO1	205641102	GVRONTFMKDHPGJ-YRGRVCCFSA-N	466.489	3.173	0	1	JGAF	
O=C(O)C[C@@H](NC(=O)[C@H]1CCCN1C(=O)c1cccc(-c2ccc(Cl)c(Cl)c2)c1)C(=O)O	206892921	WKTZIJRBTOOKKA-QZTJIDSGSA-N	479.316	3.309	0	1	JGAF	
CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)c2)o1	586923519	OQJXPIINXRZCIV-UHFFFAOYSA-N	491.533	3.209	0	1	JGAF	
O=C(c1ccc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc2c1)N1CCN(CCO)CC1	587088034	SHGGDDSWXARFNW-UHFFFAOYSA-N	462.941	3.090	0	1	JGAF	
Cc1nc2cccc3c2c(c1CCCN1C(=O)[C@@H]2[C@@H](N=CN2C)N(C)C1=O)-c1ccccc1C3=O	587106926	OVTMMDMZJULFMC-ZCYQVOJMSA-N	467.529	3.250	0	1	JGAF	
O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)n1ncc2ccc(Cl)cc2c1=O	587653465	ASMVEUIOHICSNV-UHFFFAOYSA-N	453.907	3.217	0	1	JGAF	
NC(=O)[C@@H]1CCN(CCO[C@H]2C[C@H]3C[C@H]2CN3c2ncnc3scc(-c4ccccc4)c23)C1	653768410	HVROVLUPBMYTLG-HDAAZOAOSA-N	463.607	3.149	0	1	JGAF	
CCOC(=O)CCCCN1C[C@]2(c3c(ccc(OC)c3OC)C[C@@H](C)N2C)[C@H]2CCCN2C1=O	962631348	RFWIXHKPHYDKGS-KAWPREARSA-N	473.614	3.409	0	1	JGAF	
COc1cc([C@@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)ccc1OCC(N)=O	962959816	QQNLGKKDKHOUEL-NRFANRHFSA-N	450.457	3.319	0	1	JGAF	
CCCCC[C@]1(CP(=O)(OCC)OCC)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963212503	FUVJUNFEDJXGDA-SPEDKVCISA-N	466.519	3.209	0	1	JGAF	
CCO[P@]1(=O)NC(C2=C(O)[C@@H](C)N(CCC(C)(C)C)C2=O)=Nc2ccc(NS(C)(=O)=O)cc21	1772586014	KQVJZKBOEIOMMD-FZAOIFNZSA-N	498.542	3.025	0	1	JGAF	
CN1CC[C@@H](CNS(=O)(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3N)cc2)C1	1857539071	VIDXZSKAFIGXIV-ZDUSSCGKSA-N	471.505	3.162	0	1	JGAF	
CCn1cc(C(CC)(CC)c2ccc(OC[C@@H](O)CO)c(C)c2)cc1C(=O)NCC(C)(C)O	1857768696	LXRNHNSUYQRKIM-NRFANRHFSA-N	460.615	3.155	0	1	JGAF	
COC(=O)[C@@H]1[C@H](C)O[C@]2(O)[C@H](C)CC[C@]3(C)OC(=O)C=C(C(C)C)[C@@H]3C[C@@H](O)C(C)=C[C@H]12	2356325025	MOAZJFYORXTOMH-INNUQSLJSA-N	450.572	3.140	0	1	JGAF	
C[C@@H]1C[C@@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]4(CN2C1=O)N(C)C3=O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2	2356717346	PNRZRLCKLQMXGH-BGLIYKIYSA-N	491.588	3.208	0	1	JGAF	
CC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)C[C@@H](C)CC4)CC1	9970023	IXZQMURWENWIBL-JKSUJKDBSA-N	487.622	3.373	0	1	JGAF	
CCN(CC)CCNC(=O)c1cc(NC(=O)COc2ccc(Cl)cc2)ccc1OC(C)=O	26013060	BBBKNPJPOCDVEG-UHFFFAOYSA-N	461.946	3.354	0	1	JGAF	
COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O	34169051	CWIUUACMAKLANV-UFQDEJKPSA-N	486.561	3.127	0	1	JGAF	
N[C@@H](CC(=O)NC1(c2nc3ccccc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F	40891573	RLNFYSABAXZGGZ-CQSZACIVSA-N	497.564	3.194	0	1	JGAF	
CS(=O)(=O)N1CCC(n2cc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)CC1	45349593	MUASWRSEGWMCGB-UHFFFAOYSA-N	461.551	3.061	0	1	JGAF	
CC[C@@H](C)[C@H](NC(=O)c1cc(Cc2ccc(O)cc2)cc(NC(=O)[C@@H](N)C(C)C)c1)C(=O)O	45495478	BIJUDPHLIRJQPE-YDFBLROQSA-N	455.555	3.134	0	1	JGAF	
O=C(c1cccc(Cl)c1)N1CCC[C@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1	46043764	BSRKWNUTKHCQEM-FQEVSTJZSA-N	469.969	3.265	0	1	JGAF	
CN1CCN(CC(=O)N[C@]2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)c(Cl)cc32)CC1	59028838	FOCFHCJIDLTWDC-NRFANRHFSA-N	467.784	3.206	0	1	JGAF	
C[C@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)C[C@H]2C[C@@H]1C2(C)C	82196532	YYEWZHYGDPLPOY-BRLGVPGMSA-N	462.594	3.463	0	1	JGAF	
NC(=O)[C@@H]1CCCN(c2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3ccco3)n2)C1	82216460	SPEDXPQCSSNHED-OAHLLOKOSA-N	473.455	3.387	0	1	JGAF	
CC(C)C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1	82236900	BMMLSCIOZMXMCE-YADHBBJMSA-N	493.048	3.012	0	1	JGAF	
O=C(N[C@H]1CCN(Cc2ccccc2)C1)[C@@H]1CN(CC2CC2)C[C@@H]1C(=O)NCc1cccc(Cl)c1	84670019	ACNAIGITXKGCML-KKUQBAQOSA-N	495.067	3.305	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)c2ccccc2F)C[C@@H]1C	95687923	DFCMSWJXCQWVKL-WOGXIUBCSA-N	485.556	3.431	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(C)C[C@H]1C	95688310	MUJMHXHQZVNQLB-SEPYTNNBSA-N	493.601	3.062	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)C1CC1	95701270	VAGLVMHLEMCJEA-IXFSTUDKSA-N	476.639	3.281	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C)CC31CCN(C(=O)c2ccccc2F)CC1	95864997	APFPSBMNLBSISN-QFIPXVFZSA-N	451.542	3.479	0	1	JGAF	
CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(C)c4)cc3C(=O)N2C)O1	95892460	WYPBPPMWJUYBBH-RCZSKKKRSA-N	466.538	3.156	0	1	JGAF	
CC(=O)OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1COC(C)(C)N1C(=O)OCc1ccccc1	103270355	BVDNFGYEQJBQDG-GOTSBHOMSA-N	496.560	3.010	0	1	JGAF	
CNCc1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1F	143487909	CWCMMMNJEDDESB-IRXDYDNUSA-N	466.561	3.001	0	1	JGAF	
COc1cc(OC)cc(N(CC2(O)CCNCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204149930	JNTQLKRLUHCITH-UHFFFAOYSA-N	474.565	3.300	0	1	JGAF	
C[C@@H]1C[C@@H](O)[C@H]([C@H](C)[C@H]2CC=C3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H]3[C@]2(C)O)N(C)C1	255204583	CVNABROKRBTXMA-GTLHGARNSA-N	459.671	3.413	0	1	JGAF	
O=S(=O)(c1ccc2nc(-c3nc(Br)ccc3Cl)[nH]c2c1)N1CCOCC1	587005373	GDHMUSYUVSVBJE-UHFFFAOYSA-N	457.737	3.062	0	1	JGAF	
Cc1nn(CCC(=O)N2CCOCC2)c(C)c1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587578392	AABDRVDRJBCQJD-IGKIAQTJSA-N	491.544	3.331	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@@H]1OC(C)(C)O[C@@H]1CO[C@]21COC(C)(C)O1	587837189	DCIWHIPPILFBPD-VHKAXURNSA-N	472.351	3.347	0	1	JGAF	
CC(C)(C)[C@]1(Cn2ncc(NC3CC3)c(Br)c2=O)NCCc2c(C(=O)O)cccc21	963130985	LYUWYNXBVJBCTF-JOCHJYFZSA-N	475.387	3.366	0	1	JGAF	
CC(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1	1857579015	PPKCPURZHRFPOW-MRXNPFEDSA-N	487.553	3.443	0	1	JGAF	
CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OCC(F)F)c2)o1	1857592954	PTVATNYGCFERGB-QGZVFWFLSA-N	481.496	3.438	0	1	JGAF	
CCCCCCN(C[C@](O)(Cn1cncn1)c1ccc(F)cc1F)c1nc(O)ncc1F	1857757603	RTOZWZYPWXCBQK-NRFANRHFSA-N	450.465	3.166	0	1	JGAF	
COC[C@@H]1CCCN1Cc1nc(C2(O)CCN(C(=O)Nc3ccc(OC)cc3)CC2)cs1	2356401792	OMDZPMHOQMBLEP-SFHVURJKSA-N	460.600	3.278	0	1	JGAF	
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356550414	OLFDYXJMTVCNFF-BSRCKNAQSA-N	452.676	3.496	0	1	JGAF	
CCCS(=O)(=O)N[C@@H]1CC(C)(C)[C@@H]2C[C@](C)(O)CC[C@]21CCC(=O)NCc1cccnc1	2356750940	CRZZOTBLVSFMIE-HBUYNFGHSA-N	465.660	3.143	0	1	JGAF	
c1ccc(-c2ccc(CN[C@@H]3CO[C@@H]4[C@@H]3OC[C@H]4n3nnnc3-c3ccc4c(c3)OCO4)cc2)cc1	2356842979	NALFIMIACXJBKY-QMWXCIFZSA-N	483.528	3.233	0	1	JGAF	
CC(C)(O)[C@@H]1Cc2c(cc3occ(-c4ccc5c(c4O)C[C@H](C(C)(C)O)O5)c(=O)c3c2O)O1	13864661	BVFVJUGNDWHJBT-MOPGFXCFSA-N	454.475	3.020	0	1	JGAF	biogenic
CO[C@H]1/C=C/CC/C=C/C(=O)O[C@@H](/C(C)=C/[C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O	34774543	TYTDEHCAAKKYOG-FEJRZXFSSA-N	489.609	3.191	0	1	JGAF	in-vitro
COc1cc2nc(NCCCNC(=O)CCc3ccc(F)cc3)nc(NC[C@@H](C)O)c2cc1OC	82118802	HZHZQALPPAISKI-MRXNPFEDSA-N	485.560	3.130	0	1	JGAF	
COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCC(=O)N4CCCCC4)C[C@@H]3C(=O)O)c2c1	95573139	AAZICXVFEMNNFC-HFRGRHLUSA-N	483.609	3.482	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2nccs2)O1)N1CCC(Cc2ccccc2)CC1	95887577	XKLJDQDBSRSGED-OJJQZRKESA-N	499.677	3.124	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(OC)cc4)cc3C(=O)N2C)O1	95889420	UPADMYAUSIELRV-KIFXHHALSA-N	495.576	3.244	0	1	JGAF	
COc1cc(N2C[C@H]3COC[C@H](C2)N3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	101430143	LYHJDICGPZUYSN-HOTGVXAUSA-N	477.956	3.374	0	1	JGAF	
c1ccc(COc2cncc(-c3cc4c(cn3)cnn4-c3cccc(N4CCNCC4)n3)n2)cc1	211024725	NUQNGPSYNHDQBA-UHFFFAOYSA-N	464.533	3.261	0	1	JGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N[C@H]1CCCCNC1=O	299884381	SXSSCGIHVHAMML-CUWPLCDZSA-N	486.366	3.334	0	1	JGAF	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)c1	586936591	SCPYDLCTALZARD-UHFFFAOYSA-N	463.544	3.270	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc2c1	587005966	CBKDDUKQWRVDCM-UHFFFAOYSA-N	487.379	3.453	0	1	JGAF	
CN(C)CCCNS(=O)(=O)c1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587605174	BJBYEABQUOPKEF-BVAGGSTKSA-N	496.585	3.499	0	1	JGAF	
COc1cccc2cc3c(nc12)[C@@]1(NCC3)C(=O)Nc2ccc(I)cc21	963059362	QWMBRKWPZQQYTC-HXUWFJFHSA-N	457.271	3.189	0	1	JGAF	
Oc1nc(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc(-c2cccc(F)c2)cs1	1772656036	OZVLZIZCCPFVQV-MRXNPFEDSA-N	456.547	3.112	0	1	JGAF	
COCCN1CCN(c2ccc(N=c3[nH]c(-c4ccc5c[nH]nc5c4)cn4ccnc34)cc2)CC1	1911574379	WHGFBFBVIGJCHA-UHFFFAOYSA-N	468.565	3.207	0	1	JGAF	
CCCCn1c(=O)c2cn(S(=O)(=O)c3ccc(C(C)(C)C)cc3)nc2n(CCCC)c1=O	13473884	UMUVVYHRZQKOIA-UHFFFAOYSA-N	460.600	3.494	0	1	JGAF	
CCCCC[C@@H](NC(=O)c1ccc(C(=N)N)cc1)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1	13779865	PXEZNMZWHFWNLW-HXUWFJFHSA-N	458.603	3.389	0	1	JGAF	
COC(=O)[C@@H](NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C	26661690	HGQXQQSZQDSAFM-VXKWHMMOSA-N	468.550	3.208	0	1	JGAF	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1	28823592	QHEVATMKWCXSFO-UHFFFAOYSA-N	499.405	3.225	0	1	JGAF	
CS(=O)(=O)Nc1ccc(N2CC=C([C@@H]3C[C@H](C(=O)O)Nc4cc(Cl)ccc43)C2=O)cc1	33972113	HQYZUSXJOHRNQC-IEBWSBKVSA-N	461.927	3.037	0	1	JGAF	
COc1ccc2c(c1)SCC(=O)N2C[C@@](O)(Cn1cncn1)c1ccc(Br)cc1	45339580	VOYFDOBMUIZOCM-FQEVSTJZSA-N	475.368	3.076	0	1	JGAF	
C[C@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1cc2c(-c3ccccc3)nn(C)c2s1	45357296	WMLCUAJFETWDAU-QGZVFWFLSA-N	461.595	3.032	0	1	JGAF	
Cc1cc([C@@H](OC[C@@H](O)CN(C)CCO)c2ccncc2)c2cc(Br)ccc2n1	49049379	BTPJNCWBMMFXIR-AVRDEDQJSA-N	460.372	3.092	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1cccnc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95680901	GTRLPHVRYZBYKU-STSQHVNTSA-N	482.581	3.077	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)OC[C@H](C)NC[C@@H](C)[C@@H](OC)CN(C)C2=O	95691977	QTTOBGDGRJHAMA-DGGJZMOXSA-N	455.555	3.041	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)c1cccnc1	95729682	YLSYGUYZVMKXCN-AXHZCLLHSA-N	478.593	3.426	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2C1=O	95854380	WPSPVDUPZSZAGZ-MVYHEMRASA-N	492.620	3.141	0	1	JGAF	
CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@@H](C)CN(C(=O)Nc1ccccc1F)[C@@H](C)CO	95898949	IMMALVOVYMCCKV-YDHSSHFGSA-N	495.617	3.321	0	1	JGAF	
CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(C)cc1	95899235	VKCFDPYGFDYBIC-YDIMBITNSA-N	484.609	3.428	0	1	JGAF	
CC(C)C(=O)N[C@@H]1C(=O)[C@]2(CS(=O)(=O)N3CCC4(CCc5ccccc54)CC3)CC[C@@H]1C2(C)C	100043988	PRVFBJZTGOTDAN-BCQCSXDESA-N	486.678	3.442	0	1	JGAF	
Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)c4ccc(CNS(C)(=O)=O)cc4)cc23)c1	116961879	INTCEMRVTAXYFL-UHFFFAOYSA-N	478.574	3.494	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@]12CC[C@@H](N)[C@@H](CC1)O2	221375276	FLWOSIOISGGQGY-MTNMJMNLSA-N	460.510	3.152	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(Br)c(O)c3[nH]2)C(C)C)cc1	586933718	WSCDXWHRYBMEFQ-QGZVFWFLSA-N	495.399	3.343	0	1	JGAF	
O=S(=O)(NCc1nc2c(Cl)c(Br)cnc2[nH]1)c1ccc(F)c(F)c1F	587134387	QSDXUGIFDZMRLY-UHFFFAOYSA-N	455.643	3.270	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(CC(=O)N(C)C)c2ccc(Br)cc21	587459486	XQGXAIXDXDUUJY-HSZRJFAPSA-N	487.350	3.403	0	1	JGAF	
CN1CCN(c2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(S(C)(=O)=O)c2)CC1	587530155	DXZOGTJMBUGCQJ-QHCPKHFHSA-N	454.592	3.427	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(O)nc(=O)n(Cc3ccccc3)c2N)N1	587755903	BMCZYSZNWTUREL-VOJFVSQTSA-N	459.319	3.105	0	1	JGAF	
COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)N1CCOCC1	587769645	YTSLHIJGUQTCKV-LFVRLGFBSA-N	493.373	3.458	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCCO3)N[C@@H](C)Cc2cc(Br)c(F)cc21	587833100	FMLQVGLAKVNCTC-YTEVENLXSA-N	478.314	3.269	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1cc(SCC(=O)O)ccc12	587847220	STZIWXMPGLYPIO-UGZDLDLSSA-N	451.317	3.495	0	1	JGAF	
Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCN(C)CC2)cc1	653845351	WTTURJHOVBOSDQ-UHFFFAOYSA-N	498.539	3.498	0	1	JGAF	
COC(=O)C[C@H]1C(=O)N(Cc2cccs2)C=C[C@]12NCCc1cnc3c(OC)cccc3c12	963056737	MAUTVHKHTQKRTF-DFBJGRDBSA-N	463.559	3.381	0	1	JGAF	
Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@](C)(CO)c1nnc(C2CC2)o1	1772605325	TUNGLYFTAVZJKT-XMMPIXPASA-N	483.475	3.398	0	1	JGAF	
CN=c1ncc([C@H](C)Oc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)c[nH]1	1857608251	ZPJSDXSUOSIOOL-DSGHGPTJSA-N	465.329	3.214	0	1	JGAF	
C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(-c4cccnc4)nc3[C@H](C)[C@@H]2[C@H]1O	2356319352	APPNGUVXFIFWBD-FPBKQGHRSA-N	498.693	3.343	0	1	JGAF	
CCC(=O)O[C@@H]1[C@H](C)C[C@]2(O)[C@@H]1C=C(C)[C@H](O)CC(=O)C(C)(C)C=C[C@@H](C)[C@H]2OC(C)=O	2356504678	AHFHWXQKQDAWMI-TYPMUBKISA-N	450.572	3.126	0	1	JGAF	
CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@@]12C	61959675	XVWUEGZUYMLQTB-ZHNFZGJGSA-N	454.454	3.304	0	3	JGAF	
O=C(NCc1ccccc1)[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(CCN2CCOCC2)CC1	199246384	PZRIASFJBGBLAC-DEOSSOPVSA-N	490.570	3.013	0	3	JGAF	
COc1cccc(CNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)c1OC	788422	DKUVSIZRZJDLIB-NHCUHLMSSA-N	464.518	3.413	0	1	JGAF	
COc1ccc([C@H](Cc2ccccc2)NC[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1	26825881	VSZCPPJUXDZYLB-XUZZJYLKSA-N	456.564	3.379	0	1	JGAF	
N=C(N)NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc3cnccc23)c1F	28956079	NAZGFTFVJXEZIV-UHFFFAOYSA-N	494.905	3.305	0	1	JGAF	
CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)C3CCOCC3)c3ccccc23)CC1	35242632	UOMKWROAWZKZLC-UHFFFAOYSA-N	487.622	3.274	0	1	JGAF	
CNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1	45287390	LHKWYVSHKLEEJS-GASCZTMLSA-N	461.448	3.175	0	1	JGAF	
COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNCCN(C)C)c1	49031536	FXLWJDRJEOSRRE-UHFFFAOYSA-N	475.515	3.481	0	1	JGAF	
COc1cc(N)c(Cl)cc1C(=O)NCCN(C)C[C@@H]1CCCC[C@]1(O)c1cccc(O)c1	56843427	HFOUMBDMIJJHCK-XDHUDOTRSA-N	461.990	3.376	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)OCCCCN(C)C)cs2)c1	82085505	RFYIFSKQEFTWLP-HXUWFJFHSA-N	461.584	3.317	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1	82192769	MFLDAVJNCBKEBJ-XTTMRSGASA-N	482.577	3.481	0	1	JGAF	
CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)OC[C@@H](COc1ccc(C(=N)N)cc1)O2	95565929	TVKPLGVIMIGLSZ-JOCHJYFZSA-N	489.528	3.286	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccncc1	95716558	AFRNSCQDZLFFKD-PMAPCBKXSA-N	464.566	3.036	0	1	JGAF	
COc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5cccnc5)cc4)[C@@H]3C2)c1	95875486	ZNJPETLGTWUMNC-OYUWMTPXSA-N	493.629	3.371	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccc(F)c1	95900464	XOEUNFVLCGVFNC-INZVZTLUSA-N	468.525	3.265	0	1	JGAF	
COC(=O)c1sc(N2C(=O)C(=O)[C@@H](C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccco2)nc1C	100283138	WFMFIQIRIFFITB-SJORKVTESA-N	468.487	3.304	0	1	JGAF	
CCc1cc(-c2noc(-c3cc(C)nc(C4CCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	103243996	MVXQVVQLQJVLFJ-NRFANRHFSA-N	480.565	3.094	0	1	JGAF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CC[C@H]4CN[C@H]4C3)cc2)n1	261145670	NUDJGYGPQSSOLT-AGOPTVSRSA-N	450.587	3.425	0	1	JGAF	
C=COC(=O)NCc1ccc(Nc2nc(Nc3ccccc3C(=O)NC)nc3nccn23)cc1	299862064	JDLNEGRABVBCLK-UHFFFAOYSA-N	458.482	3.341	0	1	JGAF	
COc1cncc(N2CCc3nc(NC(=O)NCCc4cn(CC(F)(F)F)cn4)sc3C2)c1	473135651	QSPRKHFYZWPGJS-UHFFFAOYSA-N	481.504	3.232	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(N3CCOCC3)nc3ccccn3c2=O)N1	587791370	LNSWESYMQLEBQB-RNODOKPDSA-N	473.346	3.056	0	1	JGAF	
CC1(C)C[C@H]([C@@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)CCO1	963700990	HGQXGTZKDCPVKA-HGSOSGBHSA-N	452.551	3.046	0	1	JGAF	
COC(=O)C(C(=O)OC)[C@@H](C[C@]1(c2cccs2)c2c(cnn2C)CCN1C)c1ccccc1OC	963954061	GHWKCILOCGRHBJ-SIBVEZHUSA-N	497.617	3.358	0	1	JGAF	
C[C@H](O)CNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1	1772584130	QFLBKOYCTHTQES-ODULNIPZSA-N	475.536	3.374	0	1	JGAF	
COc1ncc(-c2ccc3ncc4c(c3c2)n(C2CC2)c(=O)n4C)cc1NS(=O)(=O)C1CC1	1772617540	DYJRBYYBKYZZGT-UHFFFAOYSA-N	465.535	3.198	0	1	JGAF	
CC(=O)O[C@@H]1c2c3c(cc(O)c2C(=O)O[C@@H]1C)O[C@]1(C)[C@H](O)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1C3	2356340059	GNZDUESCQVZNII-YFEVHUKGSA-N	488.577	3.433	0	1	JGAF	
COc1cc([C@@H]2O[C@H](c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@H]2OC)cc(OC)c1O	2356388942	ZEFPDKIBPUPSFT-MQFRRQCYSA-N	450.484	3.278	0	1	JGAF	
O=C(C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1)N1CCOCC1	13118596	HUXFAZYTAAPCKX-NBGIEHNGSA-N	477.513	3.075	0	3	JGAF	
COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)c2ccccc2)cc1C	95599571	LWKPWORZYOEHHA-VJBMBRPKSA-N	499.633	3.025	0	3	JGAF	
CCOc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCN1CCOCC1	771969	FQLDKNWZBLBIEV-JTHBVZDNSA-N	457.958	3.279	0	1	JGAF	
O=C(NCCO)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccc(Oc2ccccc2)c1	4500209	NUAXRGXQMOFBKA-LOSJGSFVSA-N	460.530	3.387	0	1	JGAF	
CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N[C@@H]4CCC[C@@H](C)[C@H]4C)CC3)cc2C[C@@H]1C	9397080	HGVGEQWWCDXFSL-OIMFZILRSA-N	475.655	3.326	0	1	JGAF	
Nc1cccc(CNC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1	13588645	JUWIYVMIDGIDGD-RUZDIDTESA-N	470.573	3.363	0	1	JGAF	
Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1Nc1nnn[nH]1	13746708	HCOILVMPQWKLPU-QFIPXVFZSA-N	481.520	3.213	0	1	JGAF	
O=C(NCCc1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12	20377682	MJEBZBRWCRNPNZ-QHCPKHFHSA-N	459.571	3.483	0	1	JGAF	
COc1ccc([C@H](Cc2ccccc2)NC[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1OC	26822186	PCYFGGBXPASOJI-NZQKXSOJSA-N	486.590	3.388	0	1	JGAF	
CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCCCCN	35033585	BIIUVXXSWDUEEJ-DEOSSOPVSA-N	462.679	3.395	0	1	JGAF	
CCOC(=O)[C@@H](C(C)=O)[C@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)c2ccccc2oc1=O	43120888	UUQQOGFXEWRWOA-PMACEKPBSA-N	470.474	3.425	0	1	JGAF	
Cc1ccccc1-c1nn(C)c2sc(C(=O)N[C@H](C)CN3CCN(c4ncccn4)CC3)cc12	45366844	QLDDMPATPDYNRE-GOSISDBHSA-N	475.622	3.341	0	1	JGAF	
Cc1ccc(Nc2nc3cc(C(=O)N4CCC[C@H]4C(N)=O)ccc3n2CCCO)cc1Cl	82191258	VVDHPMZAITYTPD-FQEVSTJZSA-N	455.946	3.214	0	1	JGAF	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1	82213266	XTQOXWPNLKWLSS-LJAMWKNPSA-N	482.625	3.097	0	1	JGAF	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NC[C@@H](C)O	82219772	YNINATXURRNIAY-VOQZNFBZSA-N	469.582	3.327	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C	95679717	SXVAQUNRXWTBNN-JKSBSHDWSA-N	486.638	3.498	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@H](C)N(C)C[C@@H]1C	95688147	GQIOCIZGVGBONP-YDHSSHFGSA-N	489.638	3.232	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(C)=O)[C@H](C)CO3)c1	95690857	LCEYSZSEEBOWFL-GAKIBJFNSA-N	497.592	3.300	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)CC1CC1	95775462	OWJOIEFDHRCHNY-GSHUGGBRSA-N	499.574	3.458	0	1	JGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(cccc3N(C)C)C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95860673	VOLWMNYWHGFNTD-BSRJHKFKSA-N	484.597	3.145	0	1	JGAF	
CCC(=O)N1CCC2(CC1)CN(Cc1nccs1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	95864578	LTEPPIFOMXMIEF-FQEVSTJZSA-N	468.623	3.463	0	1	JGAF	
CCN1[C@H](C(=O)NCc2cccc(OC)c2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]21	95879146	UFSHBIPBYQDRPR-LJCOXQHRSA-N	477.605	3.114	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCC(F)(F)F	95899269	RYKLMQJESDOCGA-UKHYVGRKSA-N	485.503	3.204	0	1	JGAF	
CN1CCN(Cc2ccc([C@H]3CC[C@H](Oc4nc(-c5ccncn5)cc(=O)n4C)CC3)cc2)CC1	146519422	JGEVAUYSLPKMQL-ZRZAMGCNSA-N	474.609	3.090	0	1	JGAF	
N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OCCCCOc3ccccc3C(=O)N2)CC1	205108832	ACBQXQZGXQHZLA-IBGZPJMESA-N	453.926	3.405	0	1	JGAF	
O=C([C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCC[C@@H]1CO	207217350	OLAUPKOZJOADTR-TZMCWYRMSA-N	481.603	3.426	0	1	JGAF	
OC[C@H]1O[C@@H](c2cc(Cc3ccc(C4CCC4)cc3)c(Cl)c3c2OCCC3)[C@H](O)[C@@H](O)[C@@H]1O	214222115	AZNJZHUZHCLPNI-TXKDOCKMSA-N	474.981	3.038	0	1	JGAF	
COc1cnc(C(=O)Nc2ccc3c(c2)[C@]2(CCOC(N)=N2)c2cc(C4CC4)nc(F)c2O3)cn1	219834095	SODWNIJXKDYAMU-XMMPIXPASA-N	476.468	3.233	0	1	JGAF	
C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(Cl)c1	220886298	DEGWHLBSFXMEQC-VIFPVBQESA-N	468.308	3.087	0	1	JGAF	
COC(=O)c1ccc([C@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C[C@H]2N)cc1	253639549	HBBAOZAAZGNXAA-VQIMIIECSA-N	483.471	3.031	0	1	JGAF	
CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(N4CCOCC4)cc3)n2)c1	299866874	PQFFXWQWRVUZBP-UHFFFAOYSA-N	452.490	3.064	0	1	JGAF	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)c2N)C1	586955748	VITNTDOYPZNKJQ-UHFFFAOYSA-N	461.416	3.179	0	1	JGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(Cc5ccc(C(=O)O)cc5N)[nH]c4c3)cc2)CC1	587250681	WKPSUULOHCHKDG-UHFFFAOYSA-N	498.587	3.434	0	1	JGAF	
Cc1nn(C)cc1[C@@]1(CCN2CCOCC2)N[C@H](C)Cc2ccc(F)c(Br)c21	587758158	QDQRHFOBIGANNP-SPLOXXLWSA-N	451.384	3.130	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(O)nc(=O)n(CCc3ccccc3)c2N)N1	587762356	XXQPUURBZFSWLX-BLVKFPJESA-N	473.346	3.299	0	1	JGAF	
CC(C)OC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccc(F)s3)c3ncccc23)[nH]c1=N	1857549614	DAIBGJSKRIFCRR-UHFFFAOYSA-N	456.507	3.113	0	1	JGAF	
C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)n(C)c2c1	1857578081	OINFRAPTYHCXTK-OAHLLOKOSA-N	451.473	3.246	0	1	JGAF	
CC(=O)c1ccccc1-n1cc(CO[C@H]2O[C@@H]3O[C@@]4(C)O[C@@]35[C@@H](C[C@H]4O)[C@H](C)CC[C@H]5[C@H]2C)nn1	1857607741	NYKOCDOGGOUMRZ-COWOHZGQSA-N	483.565	3.234	0	1	JGAF	
COc1cc(OC)cc(-c2cccc(C(=O)NCNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2)c1	1857616350	BXDFQQDPFAUOGS-JOCHJYFZSA-N	483.565	3.218	0	1	JGAF	
C[C@@H]1CC2=C3C1=C[C@]1(C)C[C@H](O)[C@](C)(C[C@H](O)[C@H](O)[C@](C)(O)CO)[C@@H]1[C@H]3CCC2=CCl	2356472740	HHVGBLVBIJTWJG-OERVVUGCSA-N	453.019	3.044	0	1	JGAF	
C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@H](OC(=O)C=Cc4ccccc4)[C@@H]4[C@H](CC[C@]3(C)[C@H](O)[C@@H]2[C@H]1O)C4(C)C	2356542360	ZFZHLCYJAAZLGY-CMBWVPJPSA-N	482.617	3.382	0	1	JGAF	
O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CC=C(c2ccccc2)CC1	4102102	FPSXQJFJTUIPLT-UHFFFAOYSA-N	468.604	3.408	0	3	JGAF	aggregator
CC[C@H](C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C	787000	UUTVZUIGVIGCSA-QTLGCAHFSA-N	494.636	3.122	0	1	JGAF	
CCOC(=O)[C@@H](Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCN(C(C)=N)CC2)cc1	3951374	IPFYCMPFMMRMFR-VWLOTQADSA-N	493.608	3.462	0	1	JGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(Cl)cc2F)C1	4045479	AUEOUFMTBHSBBJ-OAOOKAIFSA-N	472.948	3.374	0	1	JGAF	
COc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N4CCOCC4)nc32)c1	4239081	WWTMTPBWLATWCJ-UHFFFAOYSA-N	463.925	3.400	0	1	JGAF	
C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3cccc(C(F)(F)F)c3)[C@H]12	13527877	JHPRBMGWYJEVRK-ZQEOTTOMSA-N	492.498	3.086	0	1	JGAF	
COc1ccccc1N1CCN(CCCNC(=O)c2noc3c2CCc2sccc2-3)CC1	15733282	YDVYKEFOAURRGF-UHFFFAOYSA-N	452.580	3.452	0	1	JGAF	
COc1ccc(CN2C[C@@H]3C[C@H](C2)Cn2c3ccc(NS(=O)(=O)c3cccc(F)c3)c2=O)cc1	25425793	AGPIOULFDQMKFQ-MOPGFXCFSA-N	483.565	3.416	0	1	JGAF	biogenic
CCOC(=O)C[C@H](NC(=O)c1cccc(COc2cc(O)c(C(C)=O)cc2CC)c1)C(=O)OCC	28469496	XVCKMOKMFDOCKP-NRFANRHFSA-N	485.533	3.351	0	1	JGAF	
CCOC(=O)/C(C)=C/C=C/[C@@]1(C)OC(=O)[C@]23CC=C(C(=O)OC)CC[C@]2(OC(C)=O)[C@H]1CC3	28966495	ZEODRDFBBZOBBL-DJEZXMQASA-N	460.523	3.349	0	1	JGAF	
CO[C@H]1CCC[C@@H](C(=O)CN2CCC[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)OC(C)(C)C)C1	40709542	UHFGEKKRWIBCPB-KAOXLYBCSA-N	472.626	3.294	0	1	JGAF	
CC[C@H]1CCCCN1CCCNC(=O)CCc1nnc2c(=O)n(-c3cc(C)cc(C)c3)ccn12	71927994	UVKAKLZHAYSCGS-NRFANRHFSA-N	464.614	3.200	0	1	JGAF	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)NCC1CCCCC1	82071013	QQHNHPYVAMIXIY-NRFANRHFSA-N	472.611	3.272	0	1	JGAF	
COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NC(F)(F)C(=O)O)c2)c(OC)c1	84615459	WFMZTDWHEPLVEY-BQYQJAHWSA-N	487.477	3.396	0	1	JGAF	
CN1CCN(c2nc(C3=C(c4c[nH]c5cccc(Cl)c45)C(=O)NC3=O)c3ccccc3n2)CC1	95577146	NSFGGHWNWJTVMO-UHFFFAOYSA-N	472.936	3.084	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cncnc1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95680483	JOIQTQSMOOZUOJ-KHCICDEESA-N	498.628	3.014	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(Cc2cncnc2)C[C@H]1C	95690242	DRUGZYWRQAVALM-IMWIBFENSA-N	498.628	3.013	0	1	JGAF	
O=C(Nc1cccc(F)c1)N[C@@H]1CC[C@H](CCn2cc(Cc3ccccc3)nn2)O[C@H]1CO	95906368	AQPUZBJJAOCEFA-ZLNRFVROSA-N	453.518	3.128	0	1	JGAF	
COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCn3cc(-c4ccc(F)cc4)nn3)O[C@H]2CO)cc1	95907547	VXZHVQNSNQLLRT-XJUOHMSHSA-N	469.517	3.213	0	1	JGAF	
C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	118913134	AWDRATDZQPNJFN-DFTHCQDYSA-N	499.714	3.397	0	1	JGAF	in-vitro
C#CCN(Cc1ccccc1Br)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	142498921	JQTJAWCXIRDMBB-OAQYLSRUSA-N	461.310	3.342	0	1	JGAF	
CC(C)N1CCCN(C[C@@](C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O	148584538	PUBJUFBGVSMILN-JOCHJYFZSA-N	451.539	3.485	0	1	JGAF	
CC(C)c1coc([C@@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2(C)COC2)c1	205407242	ZHAAHVPYFDDLLE-HSZRJFAPSA-N	467.522	3.340	0	1	JGAF	
CN[C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1	254003382	YKABHUXQCDNVQB-NKPLSRDGSA-N	498.627	3.349	0	1	JGAF	
COc1ccc(Cc2nc3ccc(Br)c(C)c3[nH]2)cc1S(=O)(=O)N1CCOCC1	586956432	AKWHHCNUPAPFAA-UHFFFAOYSA-N	480.384	3.254	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@](Cn1nnc(C(=O)OC)c1C(=O)OC)(c1ccc(F)cc1)CC2=O	587466322	KGUHIRUUFRQXEV-RUZDIDTESA-N	497.479	3.209	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCC(C(N)=O)CC3)nc3c(C)cccn3c1=O)CC2=O	587486125	SNNRRGYMBZPLEL-OAQYLSRUSA-N	490.560	3.069	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)N(c3ccc(F)cc3)N=C2C(=O)O)N1	587731842	LGRUDGMOTBEBGA-SBKAZYGRSA-N	464.266	3.334	0	1	JGAF	
C[C@H](NS(=O)(=O)c1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1)C(=O)O	587842270	TXPHBZXEWVVZAY-JGRMJRGVSA-N	485.375	3.137	0	1	JGAF	
CC1=CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](O)[C@](C)(O)[C@]2(C)CCC1=C(O)C(=O)OC1	1772654232	GOXDWYYGRMZKOI-BOQYXUGJSA-N	471.550	3.251	0	1	JGAF	
CC(C)NC(=O)COc1cccc(-c2nc3cnn(C)c3c(=Nc3ccc(-c4cn[nH]c4)cc3)[nH]2)c1	1911579574	PQSDKFRSLNAWIS-UHFFFAOYSA-N	482.548	3.489	0	1	JGAF	
CCO[C@]12C[C@@H]3[C@H](CC[C@@H]4[C@@]5(C(=O)OC)CCC[C@]43[C@H](OC)O[C@H]5OC)[C@H](C)C1=CC(=O)O2	2356332322	DWKJKUNLLVLOGB-YJRLGCLPSA-N	464.555	3.190	0	1	JGAF	
CC(=O)O[C@@H]1C[C@@]2(C)C=C[C@H](O)[C@@]3([C@H](O)CC[C@](C)(C4CCCC4)[C@@H]13)[C@]2(O)CCC1=CC(=O)OC1	2356410635	QGQIVJAVBWSGGX-QZRKHTCASA-N	488.621	3.207	0	1	JGAF	
C[C@@H](CCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356817199	DIPFIEWKTZWRRS-CCNHIXQESA-N	493.685	3.344	0	1	JGAF	
CC(C)(C(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1	61926741	LIIAGERLJLPYPO-NRFANRHFSA-N	479.396	3.223	0	3	JGAF	
Cc1c(NC(=O)C2=CNN3C2=N[C@H](c2ccco2)C[C@H]3C(F)(F)F)c(=O)n(-c2ccccc2)n1C	104035864	DMILWTZJKNSKOG-WMZOPIPTSA-N	486.454	3.194	0	3	JGAF	
CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(CCc4ccccc4)c3n2)CC1	4239101	HLLQOTMUBGJRHI-UHFFFAOYSA-N	462.504	3.126	0	1	JGAF	
CN(C)c1ccc(NC(=O)CSCc2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)cc1	6528987	LIIHRDKLHXRZIR-UHFFFAOYSA-N	467.530	3.052	0	1	JGAF	
Nc1ncnc2cc(CN3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3=O)ccc12	13439833	XLAFJOJHGYYPNC-UHFFFAOYSA-N	487.994	3.113	0	1	JGAF	
CC(C)(C(=O)N1CCC(CC(=O)O)CC1)[C@H](CCc1ccccc1)NC(=O)c1ccc(C(=N)N)cc1	13779868	VRPZXZSQJPRJPP-QHCPKHFHSA-N	492.620	3.441	0	1	JGAF	
CC(C)N1C[C@H](c2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2)[C@@H](NS(=O)(=O)C(C)C)C1	38245399	XTJHZPUPANMRKY-PKTZIBPZSA-N	479.668	3.229	0	1	JGAF	
O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@@H](CCCCNC(=O)Nc1ccc(Cl)cc1)C(=O)O	69061758	ZMEAVRZEIOJAMM-IBGZPJMESA-N	499.955	3.071	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)ccc1OC	82208057	IAWAPZSTMMAYPG-OPEMAFOOSA-N	490.641	3.407	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C	95679514	WIOJQMCBOOJWTC-XHNVNVPESA-N	487.641	3.268	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95688942	MYTMXMAZMZDXSF-XFAGBWLFSA-N	467.566	3.291	0	1	JGAF	
Cn1c(=O)c2c(CC(=O)Nc3nc(-c4cc(Cl)ccc4F)cs3)cccc2n(C)c1=O	117158680	FYHWPNBNIBLVRG-UHFFFAOYSA-N	458.902	3.334	0	1	JGAF	
NC1=N[C@@]2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)CO[C@H](CF)[C@H]2CS1	118044731	MLVRXXWAUNGUFX-PRIMNGNOSA-N	455.437	3.047	0	1	JGAF	
Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2-c2cc(C(F)F)no2)C3=O)cn1	144428816	KDOWJBVDWWLMPX-UHFFFAOYSA-N	481.459	3.470	0	1	JGAF	
CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl	145488026	YOHXZWZAWHDFEX-SFHVURJKSA-N	464.950	3.176	0	1	JGAF	
Cn1cc(-c2cn(-c3ccnc4c3c(C(F)(F)F)nn4-c3ccc(C(N)=O)cc3F)cn2)cn1	169288305	QGTPLQMPDSSPSM-UHFFFAOYSA-N	470.390	3.264	0	1	JGAF	
COC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/C1(COc2ccc(F)cc2)OCCO1	169315848	RRFRVSYKEVDNOQ-LVNBPTOYSA-N	464.530	3.151	0	1	JGAF	
C[C@H](NC(=O)N1CCOCC1)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1	169709674	VWLACQHDIAKVCA-LAUBAEHRSA-N	476.524	3.486	0	1	JGAF	
Cc1cc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)ccc1S(=O)(=O)N(C)C1CC1	203859439	RVXQLGUVBWJBDK-UHFFFAOYSA-N	462.575	3.375	0	1	JGAF	
COc1cc(OC)cc(N(CCCN2CCNCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204169347	YXFOOAQCZMCCOW-UHFFFAOYSA-N	487.608	3.481	0	1	JGAF	
O=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)[C@H]1CCC(=O)N1C(=O)C1CCCCC1	212783599	JGNODSWDHKLXIU-HSZRJFAPSA-N	489.060	3.456	0	1	JGAF	in-vitro
NC1=N[C@@](c2cc(NC(=O)c3cnc(OCc4cscn4)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1	226073319	DSGZYYDLHMDDDV-CQURBHOASA-N	490.467	3.097	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	299882875	QLESPUKGSJRUHT-FMYOYIAISA-N	498.536	3.005	0	1	JGAF	
CC(=O)c1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@H](O)[C@@H]43)CC2)cc1	504340287	KSGJBVQUBIUZTG-NIAQIRMQSA-N	452.595	3.296	0	1	JGAF	biogenic
CCOC(=O)c1c(C(=O)OCC)c(OCC)n(-c2cnc(C)c(Br)n2)c1OCC	587940747	MKPXCWIMGZUOLQ-UHFFFAOYSA-N	470.320	3.489	0	1	JGAF	
Cc1cccc(N2N=C(C(=O)O)[C@]3(CC2=O)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc23)c1	963205657	XGFWGQAAMSEEFG-HRAATJIYSA-N	495.841	3.339	0	1	JGAF	
CC(C)(C)[C@]1(CCCC(=O)O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963703630	MCFJQGSECAZRAP-BCQCSXDESA-N	482.577	3.215	0	1	JGAF	
O=C(c1cc(F)ccc1-c1ncccn1)N1CCCO[C@H]1Cc1cnn(-c2ccc(F)cn2)c1	1772590043	HVYGOEAVNOYJPX-QFIPXVFZSA-N	462.460	3.434	0	1	JGAF	
Cc1c(C(=O)N2CCC(c3nc(-c4ccccn4)cs3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857575696	GTHMPINSCSBMGC-UHFFFAOYSA-N	486.561	3.055	0	1	JGAF	
COc1cc(O)c(C(N)=O)c2oc(C(=O)NC3CCN(Cc4ccc(C)cc4)CC3)c(C)c12	1857650733	LGSGPKBBKIGKJQ-UHFFFAOYSA-N	451.523	3.257	0	1	JGAF	
Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](Cc4ccccc4)C(=O)O)cc32)c(C)c1C(=O)O	1857759981	DRSFWSMFXUCNLB-SARUNTBLSA-N	473.485	3.248	0	1	JGAF	
C[C@H](CCC[C@](C)(O)CO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356557700	XZDHXPDYLPEFQI-TZENMVOMSA-N	452.676	3.498	0	1	JGAF	
C[C@@H](CO)CCC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356570585	OVRQFVWSTBRXSY-RHMBOJRZSA-N	452.676	3.498	0	1	JGAF	
COc1ccc([C@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)NCc4cn(C)nc4C)=C(Cl)C3=N2)cc1	104009984	BNSPLEYAQFCJKF-CVEARBPZSA-N	482.894	3.098	0	3	JGAF	
CC1=C2N=C(N)N(Cc3ccccc3)[C@H](Cc3ccccc3)[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1	203471213	IFJRRPJVEZITSV-RSXGOPAZSA-N	492.583	3.071	0	3	JGAF	
O[C@@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O	4012551	IAEIBZGLRQJURL-PWTLFHGOSA-N	450.531	3.452	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCN1CCOCC1	4152447	FNNJTVKRYXUBMR-FYYLOGMGSA-N	475.948	3.418	0	1	JGAF	
Cc1cc(-c2ccccc2S(N)(=O)=O)ccc1NC(=O)Cc1c[nH]c2ccc(C(=N)N)cc12	13835123	DTKLHFBJFNIJDI-UHFFFAOYSA-N	461.547	3.256	0	1	JGAF	
COc1ccc(NC[C@@H]2CCOC2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	28523675	MZEFPTGQCBVZSL-IBGZPJMESA-N	467.566	3.267	0	1	JGAF	
O=C(O)C(=O)CC(=O)[C@@]1(Cc2ccc(Cl)cc2)CCCN(S(=O)(=O)Cc2ccccc2)C1	33815196	DFJLYYXDJOMSDX-HSZRJFAPSA-N	477.966	3.108	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1	64587553	YKABHUXQCDNVQB-MAFNXUKGSA-N	498.627	3.349	0	1	JGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3ccncc3)nc(NCCCOC(C)C)c2cc1OC	82118240	ADMBUUROLGUXLS-UHFFFAOYSA-N	496.612	3.477	0	1	JGAF	
O=C(NCCc1ccc(F)cc1)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	82197903	RAXWJZYZSWSACT-UKILVPOCSA-N	476.552	3.207	0	1	JGAF	
COc1ccc(Cn2cc(CSC(=S)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)cc1	95589715	IVGJIBAVOFTOOK-UHFFFAOYSA-N	463.629	3.406	0	1	JGAF	
Cc1ccc([C@H](C)C(=O)N2Cc3[nH]nc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)c3C2)cc1	95605308	HZXRYTNOZNVFBW-IBGZPJMESA-N	472.593	3.368	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CCC1)C[C@H](C)[C@H](OC)CN(C)C2=O	95679610	KTUGKSODXLWIKE-PNLZDCPESA-N	459.587	3.168	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)C1CC1	95701616	NXJCFKLRIFPIIG-VBHQOZOPSA-N	463.578	3.341	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2F)Oc2ncc(-c3cccnc3)cc2C1=O	95702909	AMJTYZNQZKKTKK-NXMSCROESA-N	492.551	3.275	0	1	JGAF	
O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2Cc1nccs1)N1CCCCC1	95881848	FBECFQSMPRXHSL-KAKDDGLXSA-N	494.661	3.439	0	1	JGAF	
C[C@@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)c1ccccc1	95886012	GJTYTIMKVRFBBJ-UZKJWJASSA-N	485.556	3.234	0	1	JGAF	
COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1	95892732	QVBIDJFZXMTPPC-ZRCAFCQKSA-N	456.470	3.022	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1	95899455	CNQYPUUXWXGXIM-OXPRRSNCSA-N	450.535	3.126	0	1	JGAF	
Cc1ccc2nc(SCC(=O)NN3C(=O)c4ccccc4C3=O)n(Cc3ccccc3)c(=O)c2c1	98082598	MVHBTIMDUXEAOA-UHFFFAOYSA-N	484.537	3.173	0	1	JGAF	
O=C(c1nn([C@H]2CCCN(c3ccccc3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1	112941249	YZZKBOCOLLKIBN-FQEVSTJZSA-N	492.601	3.151	0	1	JGAF	
CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1	149287753	NEJWXPXNRWSCLT-ZCYQVOJMSA-N	460.530	3.024	0	1	JGAF	
O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1	169697071	LWUHTASBTHFHOH-OYRHEFFESA-N	470.639	3.066	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1CC(F)(F)C[C@@H](N)CO1	205635269	QYFKQWAZVKFMEO-NOZJJQNGSA-N	484.479	3.470	0	1	JGAF	
CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cn4)cc(C(N)=O)nc3c2)nn1)C(F)(F)F	221602762	HPUYYHXUYOZNBL-OAQYLSRUSA-N	474.418	3.335	0	1	JGAF	
COCCN([C@H]1CCN(Cc2c(-c3ccccc3)[nH]c3c(OC)cccc23)C1)S(C)(=O)=O	299824721	WVQMPIJZDQEIEI-IBGZPJMESA-N	457.596	3.326	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)c(C)nc3[nH]2)C(C)C)cc1	586933707	WOIALZJWLASAJE-GOSISDBHSA-N	494.415	3.341	0	1	JGAF	
O=C(C1CC2(C1)c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21)N1CCC2(C1)SCCS2	962669760	QHOKESVWXPPDBD-KYQMRMBNSA-N	483.659	3.347	0	1	JGAF	
CN1C(=O)S/C(=C\c2cc(OCc3cnc(Cl)[nH]c3=N)c(O)c(F)c2Br)C1=O	1857534959	PGDSVDWZPGNUSK-OQFOIZHKSA-N	489.710	3.395	0	1	JGAF	
COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)COC4)cc2OC)c(F)c1	1857565931	PACKTXKYFBRFSO-UHFFFAOYSA-N	463.469	3.201	0	1	JGAF	
COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1NS(=O)(=O)c1ccccn1	1857580798	TZCOITSFWDMHEB-ZSOIEALJSA-N	484.353	3.320	0	1	JGAF	
CCCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@]2(O)C(=O)[C@@H]2C(C)=CC[C@@H](OC(C)=O)[C@]12C	2356610241	GPNBQYHPRNKZMX-QWVYJTGNSA-N	476.566	3.204	0	1	JGAF	
Cc1ccc2c(c1)[C@]1(N[C@H](Cc3c[nH]c4ccc(O)cc34)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]31)C(=O)N2	2356687866	DNLOATWUMHBQPK-MNGFJMBLSA-N	492.535	3.350	0	1	JGAF	
CCN(CC)C(=O)C1=C(C)N(CCCN2CCCC2=O)C(=O)[C@@H](CC(=O)NCC2CCCCC2)C1	61922888	MVZQDZUNPNGCEX-JOCHJYFZSA-N	488.673	3.076	0	3	JGAF	
COc1ccccc1[C@@H]1CN2C(=O)CN(CCCCCO)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21	2129874	RFIBMCBLOSJBRJ-CCLHPLFOSA-N	461.562	3.371	0	1	JGAF	biogenic
O=c1[nH]c2cc3cc(OCCCS(=O)(=O)C4CCN(Cc5ccccc5)CC4)ccc3nc2[nH]1	3783576	CYNLUDDXRYEKAU-UHFFFAOYSA-N	480.590	3.253	0	1	JGAF	
CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c1	4077337	SVDCAVNDVBOGPF-AOHZBQACSA-N	464.566	3.028	0	1	JGAF	
Cc1cc(=O)n2nc(N3CCC[C@@H]3C(=O)Nc3c(F)cc(F)cc3Br)sc2n1	8933822	DPZZYHWHRCZBEE-GFCCVEGCSA-N	470.299	3.108	0	1	JGAF	
Cc1ccc([C@@H](CC(=O)O)NC(=O)CCNC(=O)c2ccc(NC(=O)NCc3ccccc3)o2)cc1	13441592	FZLYJKWRWARWNK-HXUWFJFHSA-N	492.532	3.362	0	1	JGAF	
Cn1cnc(CCNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCc3ccccc3)c2=O)c1	13526920	PKRBQTKWOSQSTI-UHFFFAOYSA-N	490.995	3.311	0	1	JGAF	
O=C(O)C[C@H]1NC(=O)N(CC(=O)NCC2CCC(Nc3nc4ccccc4[nH]3)CC2)c2ccccc21	29128477	HENFURRYXOEDLJ-MYKUNDNFSA-N	490.564	3.395	0	1	JGAF	
CCOC(=O)c1c(C(F)(F)F)nn2c(=O)n(-c3cc(C(F)(F)F)ccc3Cl)nnc12	35245071	SDWQZMWZRNZLSO-UHFFFAOYSA-N	455.702	3.143	0	1	JGAF	
C[C@@H](C[C@H](O)CC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	40164271	OXSBBBPDYVCAKC-BGCBRFSYSA-N	452.676	3.496	0	1	JGAF	endogenous,in-man
CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CCOC)OC3)cc1	71316156	QPZOGYGGPPCZSA-UPCLLVRISA-N	455.559	3.292	0	1	JGAF	
C[C@@H](O)CNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1	82218497	FGZHQJACTNZRTK-WNOPAQSVSA-N	475.545	3.171	0	1	JGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1[C@H](C)CC	82236097	VDHPFPLRLFZUDZ-QFWMQHCXSA-N	486.657	3.057	0	1	JGAF	
COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)[C@@H]1[C@@H](C)[C@H]1C(=O)O	95562321	ZXGLREMHQRTJAV-XBKVZVGVSA-N	488.562	3.139	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN[C@H](C)CO3)cc1	95688210	VAGKRVUOVMPLBC-SEPYTNNBSA-N	455.555	3.041	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@@H](C)CN[C@H](C)CO3)c1	95693431	OOHQDHOXZWVAAU-MFEFFIJZSA-N	455.555	3.041	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@H]1CN(C)C(=O)c1cccc(F)c1	95708513	DZVQDVUAADHBAW-GGUMNFRJSA-N	492.551	3.275	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1)NCC(F)(F)F	95899270	RYKLMQJESDOCGA-ZWVMGRIOSA-N	485.503	3.204	0	1	JGAF	
CC(C)NCc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)o1	139686295	DEINDYJNJGEWKX-ROUUACIJSA-N	466.586	3.233	0	1	JGAF	
N[C@@H]1CCc2ccc(OCCNS(=O)(=O)[C@@H]3CCNC3)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1	143211033	FVELZXAKKQBPDW-KKLQWCBXSA-N	498.476	3.253	0	1	JGAF	
COCC[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149163215	ZEBUJCZHXXTNIW-RHNCMZPLSA-N	465.520	3.456	0	1	JGAF	
O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1CCCCN1C(=O)OCc1cnc2ccccc2c1	205829004	VHKQJGRDWUDEIL-WMZOPIPTSA-N	475.343	3.339	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCO[C@H](C(F)(F)F)C4)n3)C2)cc1	261118543	JEQKJZCBYGEQIH-BEVDRBHNSA-N	479.503	3.099	0	1	JGAF	
O=S(=O)(NCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)c1ccc(Br)s1	586941595	CIMXOBSWFQEZMH-UHFFFAOYSA-N	476.687	3.279	0	1	JGAF	
N=C(N)c1ccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2c1	586978184	MZOQCYJACIOTFD-NSHDSACASA-N	453.138	3.320	0	1	JGAF	
O=S(=O)(c1ccc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c2c1)N1CCOCC1	587018201	YLVIUIPAAYGQJT-UHFFFAOYSA-N	468.560	3.309	0	1	JGAF	
COc1cc2c3c(c1)O[C@@]1([C@@H](C2)C3=O)[C@@H]2OC(C)(C)O[C@@H]2CO[C@]12CN(c1ccc(C)cc1)C(=O)O2	587444877	RNEXHKJWLBXZHF-CVPKBRKFSA-N	493.512	3.393	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C\C(=O)O)(c2ccc3c(c2)NC(=O)CO3)N1	587791133	FMNJMSXVAPCLRV-YPFJMNEUSA-N	461.287	3.338	0	1	JGAF	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587842115	DCNOQLPKXCWEOC-YEHQLJQYSA-N	456.381	3.385	0	1	JGAF	
CCCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(C)CC1	621429410	ZJNAKBAKNBJAIC-IQINGVLRSA-N	489.682	3.229	0	1	JGAF	
CC(C)[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(Br)cc2)CN1C(=O)OC(C)(C)C)C(=O)O	653754345	UBKDIHJRKFEZPY-ULQDDVLXSA-N	485.375	3.431	0	1	JGAF	
COCOCC[C@H](NC(=O)OC(C)(C)C)[C@]1(CF)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962966889	BAACJPZJADQUSB-WIEQDCTASA-N	496.910	3.286	0	1	JGAF	
O=C(O)C1=C2SCCCN2c2ccccc2[C@]12N[C@@H](C(=O)O)Cc1c2cnc2ccccc12	963217949	DTZRJOAPNRZZEE-KBMIEXCESA-N	459.527	3.330	0	1	JGAF	
Oc1nc(N2CCN(c3ccccn3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1	1772633302	QFESBPGEPMNYQQ-QGZVFWFLSA-N	488.621	3.344	0	1	JGAF	
CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2cccs2)NC(=O)c2ccccn2)cc1	1857547128	JRLTWODULRIQQA-FQEVSTJZSA-N	486.619	3.200	0	1	JGAF	
Cc1cn(Cc2cn([C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)C3=O)nn2)c(=O)nc1O	1857603359	RVTXTRCCZFAAOB-UJXRHOLWSA-N	495.624	3.021	0	1	JGAF	
O=C1CC[C@H](N2Cc3c(SCc4ccc(C(=O)N5CCCCC5)cc4)cccc3C2=O)C(=O)N1	1857604978	YREZRIBYHQVZCY-NRFANRHFSA-N	477.586	3.366	0	1	JGAF	
O=C(N[C@H]1CCCC[C@@H]1O)[C@H]1CN(Cc2ccc(-n3cccn3)cc2)c2c(F)cccc2O1	1857637950	CEDIKNFKZZMWHZ-QNWVGRARSA-N	450.514	3.199	0	1	JGAF	
COC(=O)[C@@H]1[C@H](C)O[C@@]2(O)[C@H]1C=C(C)[C@@H](O)C[C@H]1C(C(C)C)=CC(=O)O[C@@]1(C)CC[C@H]2C	2356325034	MOAZJFYORXTOMH-TVDUEXMRSA-N	450.572	3.140	0	1	JGAF	
CC(=O)O[C@@H]1c2c3c(cc(O)c2C(=O)O[C@@H]1C)O[C@@]1(C)[C@@H](C3)[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C[C@H]1O	2356340058	GNZDUESCQVZNII-WICCRHDKSA-N	488.577	3.433	0	1	JGAF	
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C=C[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356832184	HZVWNPNAIHDPFA-LIFFOCRQSA-N	497.698	3.173	0	1	JGAF	
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)COc1cc(C)cc2oc(=O)cc(C)c12	2092785	VQHFDKMOUWWBPK-HXUWFJFHSA-N	460.486	3.396	0	1	JGAF	biogenic
CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1	3923168	YEQUJOKCSZTBFS-UHFFFAOYSA-N	452.486	3.188	0	1	JGAF	in-vivo
Cc1sc2ncn(CC(=O)NC3CCCCCC3)c(=O)c2c1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1	9935742	FDKWAQORMUYOMH-HOTGVXAUSA-N	494.683	3.272	0	1	JGAF	
Cc1nc(C)c(CC(=O)N2CCOc3ccc(CN4CCN(c5ccccn5)CC4)cc3C2)s1	11963607	NNMCEAXOYWPUIH-UHFFFAOYSA-N	477.634	3.441	0	1	JGAF	
CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)NC(=O)NC3CCCCC3)ccc2O1	26028267	DCDFECYBRFGHIX-UHFFFAOYSA-N	457.552	3.229	0	1	JGAF	
NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@@H]2c2c[nH]c3ccc(C(=O)O)cc23)cc1	29061089	HLYJTUSOTOYTMX-MRXNPFEDSA-N	452.414	3.383	0	1	JGAF	
COc1cnc(-c2cccc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12	33819967	GUQDLKINWMNKQH-UHFFFAOYSA-N	483.528	3.109	0	1	JGAF	
CCN(C/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)CCO	36178065	LYNWUIAQMAMYHR-JXMROGBWSA-N	458.580	3.392	0	1	JGAF	
CNC(=O)CCn1ncc2cc(Nc3ncc(F)c(Nc4ccc5c(c4)OCCO5)n3)ccc21	38269740	YTEYNVYANLWOEP-UHFFFAOYSA-N	463.473	3.360	0	1	JGAF	
O=C(NCc1ccc(Cl)c(Cl)c1)[C@H]1O[C@H](CNCc2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O	40934377	DQUJBNUUSJXMAB-YRXWBPOGSA-N	494.202	3.195	0	1	JGAF	
COc1cc(-c2nc(N3CCOCC3)ncc2C(=O)N2C[C@H](C)C[C@@H](C)C2)cc(OC)c1OC	82144303	OHZCRHOSCCDXBV-IAGOWNOFSA-N	470.570	3.124	0	1	JGAF	
Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1	95701746	DKAYKVYVRAVKTF-GLDPYIMESA-N	486.634	3.299	0	1	JGAF	
CCCNC(=O)N1CC2(CN(C(=O)c3cccc(F)c3)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO	95865512	CCKTUPZHSXYMLX-NRFANRHFSA-N	480.540	3.178	0	1	JGAF	
CN(C)C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccnc(N(C)C)c2)c1	114346262	YFTUDCDZHZYZAB-QFIPXVFZSA-N	498.591	3.157	0	1	JGAF	
CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)C(C)C	142685068	XAZZJHQEPVCAEX-QHEFXJGPSA-N	481.678	3.271	0	1	JGAF	
COC(=O)[C@@H]1CNC[C@@H](N(CC(C)C)C(=O)c2cnc(C(C)(C)C)nc2NCc2ccco2)C1	147302553	XWKPQIHEQDPCKK-ROUUACIJSA-N	471.602	3.229	0	1	JGAF	
Cn1ncc2c1[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)[C@H]1[C@H]3C[C@@H]4C[C@]1(C2)C[C@@]4(C)O3	169291228	YQFJLFIRBMHTJS-LCXGVDLNSA-N	481.549	3.336	0	1	JGAF	
COc1cc(OC)cc(N(CCP(=O)(O)O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	199821595	FVUYKZNGSHSNBI-UHFFFAOYSA-N	469.438	3.363	0	1	JGAF	
CN(C)CCN(C)C(=O)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1	207184888	YKGRMNQOWWDVKZ-CYBMUJFWSA-N	482.635	3.463	0	1	JGAF	
Cc1cccc(C(=O)N2CCOC[C@H]2Cc2cc(-c3ncccn3)ccc2F)c1-n1nccn1	222112748	VLMPYJVCPJRPBH-HXUWFJFHSA-N	458.497	3.256	0	1	JGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cncc(Cl)c3[nH]2)cc1	586933345	MDSJMEFTOYUDNQ-UHFFFAOYSA-N	469.910	3.355	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)cc(Br)c3[nH]2)[C@H](C)O)cc1	586937225	LHKXDYASGQBTCW-BJOHPYRUSA-N	474.764	3.388	0	1	JGAF	
COc1cc(Br)c([C@@H](N)c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1OC	586975367	NJAPELIPBHOZMY-MRXNPFEDSA-N	485.342	3.450	0	1	JGAF	
Cn1nc(C(=O)O)c(I)c1-c1nc2cc(F)c(C(F)(F)F)cc2[nH]1	587179634	CXNWPQVKAJRLHZ-UHFFFAOYSA-N	454.121	3.424	0	1	JGAF	
C[C@]1(c2cccc(S(=O)(=O)N3CCOCC3)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587605155	BGPZLTVVYTUUHH-RCZVLFRGSA-N	481.526	3.290	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(=O)(=O)NCCCC(=O)O)cc2)N1	587840896	OALPPDHGTRJCBL-ODXCJYRJSA-N	485.375	3.355	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC(CO)C2)c(-c2cncnc2)c1	1772651510	VLFGXAJIBIFKHE-UHFFFAOYSA-N	461.856	3.387	0	1	JGAF	
CN(Cc1ccccc1)Cc1cc(C[C@@H]2CC[C@@H](O)[C@@H](CNC(=O)c3cccc(F)c3)O2)no1	2356308064	NCABBOLEPWUFOG-ICDZXHCJSA-N	467.541	3.327	0	1	JGAF	
COc1cc2ccc1C=CC(=O)NCCCCNCCCNC(=O)C=Cc1ccc(O)c(c1)O2	2356376582	VBNXJXPZYHLUPM-UHFFFAOYSA-N	465.550	3.225	0	1	JGAF	
c1cc2c(cc1[C@@H]1OC[C@@H]3[C@H](O[C@@H]4OC[C@@H]5[C@H](c6ccc7c(c6)OCO7)OC[C@H]45)OC[C@@H]13)OCO2	2356462903	IQECZXIWZWURLO-PTAKRELSSA-N	482.485	3.181	0	1	JGAF	
NC(=O)C1CCN([C]2C=C(c3noc([C@@H]4CCCN4CCCc4ccccc4)n3)C=CN2)CC1	2356825303	CFHPQGTZGKOABV-QFIPXVFZSA-N	461.590	3.026	0	1	JGAF	
COCCC(=O)N(Cc1ccc2c(c1)OCO2)[C@H](C(=O)NC1CCCCC1)c1ccncc1	4092068	ZFYXOZDEQFULRO-DEOSSOPVSA-N	453.539	3.366	0	3	JGAF	
COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1	12479633	NDTQCXKWXZVFMA-GHTZIAJQSA-N	454.548	3.163	0	3	JGAF	
CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21	758674	DTTGRCWVGDODGU-SFHVURJKSA-N	457.596	3.454	0	1	JGAF	
CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c1	771787	ZUFRDHFVHRFFJE-BKULYWANSA-N	465.550	3.361	0	1	JGAF	
CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCN1CCOCC1	4054676	DEEJRTJPVYSOFJ-GGAORHGYSA-N	457.958	3.279	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(C)c1C)C(=O)[C@@H]1CCCN21	8602802	YJWMSCMIIJEVQG-QFIPXVFZSA-N	484.622	3.288	0	1	JGAF	
CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(C)n(C)c1C	8607506	GUNZVICJIJBHDL-UHFFFAOYSA-N	495.907	3.408	0	1	JGAF	
CC(C)C[C@H](N[C@@H](Cc1ccccc1)N[P@](=O)(O)CNC(=O)CCc1ccccc1)C(=O)O	28227958	HEJFJGLJQMIOHR-FCHUYYIVSA-N	475.526	3.126	0	1	JGAF	
N=C(N)Nc1ccc([C@@H]2C/C(=C/I)OC(=O)[C@H]2NC(=O)c2ccccc2)cc1	34633572	XDKMLHUPRBBCGK-VIVNAEHYSA-N	490.301	3.097	0	1	JGAF	
Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)CCN)CC2)c2ccccc12	35242579	IMVIBXUOEUWVME-UHFFFAOYSA-N	494.617	3.019	0	1	JGAF	
CC[C@H](C(=O)NC1[C@H]2CC3C[C@@H]1CC(C(=O)O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	36286312	VUJKPYBHOITRIE-OFFRIDMQSA-N	494.558	3.397	0	1	JGAF	
C=CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccccc3OC)[C@H](O)CC[C@@H]2[C@]1(C)CO	44681472	FOIHLUZVMNDNTP-FPKYGESCSA-N	488.625	3.168	0	1	JGAF	biogenic
COc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1OC	71331200	MRWNMKWDYYFOJU-GOSISDBHSA-N	452.960	3.217	0	1	JGAF	
O=C(O)CCNc1sc2c(c1Cc1nnc(S)n1NC(=O)c1ccccc1)CCCC2	72175667	BMTMICGYTANMGE-UHFFFAOYSA-N	457.581	3.368	0	1	JGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)N3CCNCC3)co2)cc1	82073022	LGNVMBFCQLKWAH-QFIPXVFZSA-N	454.571	3.337	0	1	JGAF	
CC(C)[C@H]1Cn2c(c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3ccncc3)c2=O)N1	82206496	IURJPVFHXPMSMG-GOSISDBHSA-N	475.471	3.414	0	1	JGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1[C@@H](C)CC	82236443	IGASMZUZEGHRDL-OWAUWMPXSA-N	494.636	3.266	0	1	JGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C(C)C	82236491	LQEGDRADUGZLNB-LOSJGSFVSA-N	494.636	3.266	0	1	JGAF	
CNC(=N)N[C@H](CCCC(=O)CC(=O)CCc1ccc(O)c(OC2CCCC2)c1)CC[n+]1cc[nH]c1	85627021	VOSOIXCLVNZDDT-OAQYLSRUSA-O	498.648	3.163	0	1	JGAF	biogenic,in-vitro
COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CC[C@@H](C(=O)NS(C)(=O)=O)C1	95581974	NSLCBCPTYAEBDT-CQSZACIVSA-N	460.939	3.173	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C	95692192	WQZORWGHLUMPIH-XHNVNVPESA-N	487.641	3.268	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)c2cccnc2)C[C@@H]1C	95693639	DILHJWACXDWAEF-HOOSLVGPSA-N	494.592	3.077	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)Nc1ccccc1	95711659	QITFFKXBMURUER-YZVOILCLSA-N	491.386	3.228	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@H](C)N(C)C[C@@H]1C	95867920	GLJKQBVQGMWNRJ-JXQFQVJHSA-N	453.583	3.304	0	1	JGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N1C[C@H](C(F)(F)F)OC1=O	113412217	UZOAYOOSFZPFTB-CYBMUJFWSA-N	488.405	3.128	0	1	JGAF	
O=C1[C@@H]2C=C[C@H]([C@H](O)c3ccccc3)N(Nc3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccccc1	116888790	FHKPYEUWVNNZBC-MOUTVQLLSA-N	470.485	3.454	0	1	JGAF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)N3CCC[C@@H](O)C3)c(F)c2)n1	142071513	YUYUOANRNPPGPS-XAUMDUMWSA-N	471.533	3.367	0	1	JGAF	
Cc1ccc(NS(=O)(=O)C2CCCCC2)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12	166182955	HEILGFURVZJEOJ-UHFFFAOYSA-N	496.641	3.298	0	1	JGAF	
C[C@H](c1ccc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1)N1CCOCC1	221113726	LBGWNJUYBIQASD-XLIONFOSSA-N	474.544	3.490	0	1	JGAF	
Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4nccn4C)CC3)C2)c2cc(C(F)(F)F)ccc21	253805007	IHLUBBXLGBYUJB-RHNCMZPLSA-N	489.546	3.264	0	1	JGAF	
Cn1c(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc2ccccc21	299824099	AQCARSNGEIBNGP-YFKGXFAISA-N	499.611	3.247	0	1	JGAF	
COc1ccc(CNc2nc(N3CCC(O)CC3)ncc2C(=O)NCc2ccccn2)cc1Cl	299839851	TVORLUPCRVONIB-UHFFFAOYSA-N	482.972	3.037	0	1	JGAF	
CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	299886281	WXHYJWMCTPUXEU-ZGNKEGEESA-N	490.557	3.363	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Cl)c(F)cc4[nH]3)cccc12	586937792	UFINDOYGFIFKTN-SFHVURJKSA-N	489.960	3.470	0	1	JGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3sc(NS(C)(=O)=O)nc3C)[nH]c2c1	586951664	TZNUTRUIHZYZIJ-UHFFFAOYSA-N	493.592	3.176	0	1	JGAF	
Cc1cc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2cc1Br	587185753	NLAZKAWWJZTONM-UHFFFAOYSA-N	461.057	3.187	0	1	JGAF	
O[C@@](CN1CCC(c2nc(-c3ccsc3)no2)CC1)(Cn1cncn1)c1ccc(F)cc1F	653755662	OKQKGPSCECSBNS-QFIPXVFZSA-N	472.521	3.435	0	1	JGAF	
C[C@H](CO)NC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1	1772617310	IJUHNOYWEOAMLO-VALFRTSSSA-N	475.536	3.374	0	1	JGAF	
CCNC(=O)Nc1ccc(-c2nc(C(C)(C)S(C)(=O)=O)cc([C@@]34CCOC[C@@H]3C4)n2)cc1	1857605047	NWPWUFFZHOWRDZ-QMHKHESXSA-N	458.584	3.243	0	1	JGAF	
Cc1noc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCCC[C@H]3c2ccc(F)c(F)c2F)n1	1911585774	QGDYFWSKNIXGOV-IDLUEMFASA-N	473.503	3.451	0	1	JGAF	
CC(=O)O[C@@H]1c2c3c(cc(O)c2C(=O)O[C@@H]1C)O[C@]1(C)[C@H](O)C[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C3	2356340056	GNZDUESCQVZNII-DRWQUFPQSA-N	488.577	3.433	0	1	JGAF	
Cc1cc2cc3c(c(O)c2c(O)n1)-c1c2c(c4oc5c(c(=O)c4c1O)[C@H](O)CC[C@H]5O)OCO[C@H]2C3	2356619277	ZAFCJCOJXXHALN-UPJWGTAASA-N	491.452	3.258	0	1	JGAF	
COc1cccc(CNS(=O)(=O)c2cc3c(cc2Br)C[C@@H](C)N3C(C)=O)c1	40450673	WBXPLBMEGNBVLX-GFCCVEGCSA-N	453.358	3.234	0	3	JGAF	
CC[C@H](c1nnnn1CCOC)N(Cc1cc2cc(C)c(C)cc2nc1O)C[C@H]1CCCO1	253981685	LTAQJCFSTFWMEI-IFMALSPDSA-N	454.575	3.322	0	3	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccc(Cl)cc1	13681308	QEXRBLBPEYFLTC-NNMXDRDESA-N	468.937	3.429	0	1	JGAF	
COCCN1CC(=O)N2[C@@H](c3cccc(Br)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O	15955629	OIESAWQEJTXEOJ-KNQAVFIVSA-N	468.351	3.262	0	1	JGAF	biogenic
Cc1nc(C(Cc2ccccc2)(Cc2ccc(NS(=O)(=O)O)cc2)c2noc(C)n2)no1	16052092	SXDBFKLPNPUPRI-UHFFFAOYSA-N	455.496	3.056	0	1	JGAF	in-vivo
CS(=O)(=O)Nc1ccc(-c2csc(-c3cccc(NC(=O)CN4CCOCC4)c3)n2)cc1	16941034	TWBHWJUYHIZDBY-UHFFFAOYSA-N	472.592	3.119	0	1	JGAF	
CCN(C(C)=O)[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O	36221565	CJODJTREZJNDLK-YKRORMHESA-N	459.539	3.305	0	1	JGAF	
N[C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2ncc(F)cc2F)no1)Cc1cc(F)c(F)cc1F	45245131	ZANLSOZQTSYTOA-PXAZEXFGSA-N	467.398	3.451	0	1	JGAF	
COc1cc(-c2nc(NC3CCCCC3)ncc2C(=O)N2CCOCC2)cc(OC)c1OC	82143310	KUJWMRDQUXPQKB-UHFFFAOYSA-N	456.543	3.386	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)CC1CCOCC1	95731820	IPGCYDACBMVSLM-RRQZXNHTSA-N	485.600	3.466	0	1	JGAF	
CCCNC(=O)N1CCC2(CC1)CN(C(=O)c1ccncc1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	95796053	OENAICPBDZFJLK-JOCHJYFZSA-N	491.592	3.214	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CC3)CC[C@H]21	95888840	PDWGCIAAABWUDQ-BGWNEDDSSA-N	477.561	3.236	0	1	JGAF	
CN(C)C(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95888966	VIMBYAUSLOBJBL-BUKVSMQUSA-N	487.503	3.076	0	1	JGAF	
O=C(c1ccc(C(=O)N2C[C@@H]3CC[C@@H](C2)C3N2CCCC2)cc1)N1CCC(N2CCCC2)CC1	101698725	ZSXORKUYHHTRMO-ZEQRLZLVSA-N	464.654	3.333	0	1	JGAF	
NC(=O)c1cc(OCCN2CCOCC2)cc2c(NCc3ccc(C(F)(F)F)cc3)ncnc12	114343506	OMMPPDGBYMQCGF-UHFFFAOYSA-N	475.471	3.071	0	1	JGAF	
CC(C)c1cc(-c2nn(COC(=O)[C@H](N)C(C)C)c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O	115809821	YFLPZTYFEBETPU-HSZRJFAPSA-N	493.564	3.211	0	1	JGAF	
C#CCN(Cc1ccc(Br)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	140391564	GVFKTLMDRFOUJS-NRFANRHFSA-N	461.310	3.342	0	1	JGAF	
Cc1ncc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@@H](N)CC3)[nH]1	142294297	XGVWQSKYDGYOQS-YADHBBJMSA-N	475.014	3.329	0	1	JGAF	
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC2CCCC2)cc(N2CCCC2=O)c1	148453666	NTZXVJXVQDVOLV-UIOOFZCWSA-N	478.637	3.479	0	1	JGAF	
O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H]([C@H](O)C3CC3)CC2)C1	149176242	ZQXPWGAEEMLFNC-FXCLAUTBSA-N	477.531	3.191	0	1	JGAF	
CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CCC[C@H]5O)c4n3)nn2)CC1	169706805	VEBWDBXHNZZYSO-PZJWPPBQSA-N	473.585	3.129	0	1	JGAF	
CC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C4CC4)cn3)c2)c2cnc(N)nc21	169708079	GOWGVAKEBBJARV-UHFFFAOYSA-N	458.526	3.107	0	1	JGAF	
Nc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(=O)N3CCS(=O)(=O)CC3)cc2F)cn1	224767152	PHPZFAQIAZQLMS-UHFFFAOYSA-N	494.470	3.421	0	1	JGAF	
COC1=C(C(C)C)[C@H]2C/C=C(/C)[C@@H](OC(C)=O)[C@@]3(O)CC(=O)O/C3=C(\C)CC[C@]2(C)OC1=O	238775293	WSJAHUXFDVXVRY-YAAOFLHBSA-N	462.539	3.489	0	1	JGAF	
CCN(C)c1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4cnoc4C)cc3)C2)n1	261152766	PGQNWLLBOMWLEZ-OXJNMPFZSA-N	450.543	3.378	0	1	JGAF	
COCCCN(C)c1ncc(Cl)c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1	261174479	UODJYLPOVRCCDZ-OXJNMPFZSA-N	461.994	3.458	0	1	JGAF	
CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(S)nc(S)nc2[nH]1	586938086	UPLFQKYZBRPHNW-LLVKDONJSA-N	455.656	3.320	0	1	JGAF	
O=S(=O)(NCCc1nc2c(Br)cnc(Br)c2[nH]1)c1ccc(Cl)nc1	586941636	AFDAOOIMPPBZFN-UHFFFAOYSA-N	495.584	3.052	0	1	JGAF	
Cc1cc2nc(-c3nn(C)c(C(=O)O)c3I)[nH]c2cc1Br	587179930	JGZFJYGZTMDINA-UHFFFAOYSA-N	461.057	3.337	0	1	JGAF	
O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	587202347	HKUFQAKQUFAABL-OAHLLOKOSA-N	471.413	3.299	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@](CS(C)(=O)=O)(c1cncc(Br)c1)CC2=O	587484975	IDWUBBIAGWLRON-LJQANCHMSA-N	454.342	3.408	0	1	JGAF	
CNC(=O)COc1c(C)cc([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1C	962706379	XHUQVJBVMSKKBX-MJGOQNOKSA-N	454.420	3.274	0	1	JGAF	
CN(C)C(=O)c1ccc2c(c1)[C@](C[C@@H](NC1CC1)C(=O)O)(c1ccc(Br)cc1)NCC2	962927027	DDCHMWZETOTVPO-QPPBQGQZSA-N	486.410	3.136	0	1	JGAF	
CCOC(=O)[C@@]1(C)CN(C(=O)OC(C)(C)C)C[C@]12NCCc1cnc3c(OC)cccc3c12	963044734	CINIIOQZRYLZDH-JWQCQUIFSA-N	455.555	3.405	0	1	JGAF	
C[C@@]1(c2ccc(OC(F)(F)F)c(C(F)(F)F)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963226961	YZMOREKEQNYOIS-CKFHNAJUSA-N	488.388	3.349	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(NCC[C@H](O)C(=O)O)c(-c2cc[nH]n2)c1	1772579099	YHQRLIMXYWBUAV-INIZCTEOSA-N	481.843	3.139	0	1	JGAF	
Cn1c(C(O)(c2ccc(F)cc2F)c2ccc(F)cc2F)nc2ccc(C(=O)NCCO)cc21	1857618335	MWQAJQIHNQHMNR-UHFFFAOYSA-N	473.426	3.136	0	1	JGAF	
O=C(CCN1CC[C@H]2COC[C@@H]2C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2	1857621686	DAZGOXGQRQQVEU-GJZGRUSLSA-N	469.636	3.362	0	1	JGAF	
CCCCCC=CCC=CC=CC=C[C@H](SC[C@H](N)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O	2356497052	YEESKJGWJFYOOK-BDTNDASRSA-N	496.670	3.427	0	1	JGAF	
COc1ccc2c([C@]3(O)O[C@H](C=C(C)C)N4C(=O)[C@@H]5CCCN5C(=O)[C@@H]43)cn(CC=C(C)C)c2c1	2356734887	CNPIKMVOSOTLMX-WDGUNVFXSA-N	479.577	3.286	0	1	JGAF	
C/C=C(\C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@H]2C[C@H]2CC[C@@H](OC(=O)/C=C/[S@](C)=O)[C@@H](C)[C@]12C	13486215	VIUDBOBKMBZVGZ-DOTSIZKMSA-N	464.580	3.366	0	1	JGAF	in-man
CC1(C)CC(=O)[C@H]2C(=Nc3[nH]c(SCCN4CCOCC4)nc(=O)c3[C@@H]2c2cccs2)C1	18354921	POKCCZYJWPEPSZ-QZTJIDSGSA-N	472.636	3.479	0	1	JGAF	
CC1(C)OC[C@@H]([C@H](CS(=O)(=O)c2ccc(Oc3cccc(OC(F)(F)F)c3)cc2)NC=O)O1	66122717	FLAHDLZPBKSHRJ-OALUTQOASA-N	489.468	3.417	0	1	JGAF	
COC(=O)c1coc(CN2CCN(C(=O)C[C@H](c3ccc(F)cc3)c3ccc(OC)cc3)CC2)n1	66251318	NKQBPGRIOGYRFZ-JOCHJYFZSA-N	481.524	3.475	0	1	JGAF	
O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(Cc3ccccc3)CC2)C(=O)N1	72105487	NRMRNHPDYBGTNJ-UHFFFAOYSA-N	484.556	3.248	0	1	JGAF	
C[C@H](C(=O)NCc1ccc(I)cc1)c1ccc(NS(C)(=O)=O)c(F)c1	82158042	VPPQINADSXUMDZ-NSHDSACASA-N	476.311	3.222	0	1	JGAF	
CC(C)[C@H]1Cn2c(c(NC(=O)c3ccncc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1	82206671	MYQNETIVXQCXLU-OAQYLSRUSA-N	455.518	3.309	0	1	JGAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CCOc2cccc(O)c2)C3=O)cc1	95603495	CFHJQDAGMYKZRK-UHFFFAOYSA-N	452.488	3.176	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C	95688001	HZGBNQRQMCBZFL-BXTJHSDWSA-N	459.509	3.403	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)c1ccccn1	95699721	LPJRRKTZANPNQV-IECBHUPTSA-N	478.593	3.426	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccncc1	95701090	KFVGLEKSFCKGES-AXHZCLLHSA-N	478.593	3.426	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)Cc1cccnc1	95708824	JGSOFAARFIQRDG-DFIYOIEZSA-N	492.620	3.355	0	1	JGAF	
O=C(Cc1ccccc1)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CS(=O)(=O)c1ccc(Cl)cc1	100971019	ZQTQESKMPTYKMW-PMOLBWCYSA-N	461.967	3.422	0	1	JGAF	
C[C@@H](Nc1ccccc1)c1cc(C(=O)NCCN(C)C)cc2c(=O)cc(N3CCOCC3)oc12	116738226	IGUXKRRCBYGCRH-GOSISDBHSA-N	464.566	3.094	0	1	JGAF	
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCC)c(CC)cn2)C2CC2)C1	143808320	ALDJQYJOXDCKFF-BHDDXSALSA-N	488.673	3.331	0	1	JGAF	
Cc1nnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)s1	145484132	GMANZCZZULAPPB-SJORKVTESA-N	488.577	3.259	0	1	JGAF	
O=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCOCC1)OCc1ccccc1	299828305	IVVHQGHTBRCHQP-QHCPKHFHSA-N	483.565	3.237	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)[C@H](O)c3ccccc3)N(C(=O)c3ccco3)C2)c1	299877008	GOVCIRZOPABOBU-RXFVGMGFSA-N	478.545	3.326	0	1	JGAF	
COc1nc(OC)nc(-c2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)n3ccc(C)cc23)n1	473117557	ZOQFMJQUYFZNBF-UHFFFAOYSA-N	464.478	3.374	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(Br)cc(C(=O)O)c2[nH]1	586946961	WSSJVAQQLKBGHC-ZDUSSCGKSA-N	494.367	3.456	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)C(=O)NCc3ccco3)c(=O)c3ccccc23)c(O)c1	587667611	QLJQLLFVWLZWGL-UHFFFAOYSA-N	460.490	3.165	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(C)(=O)=O)cc2N2CCOCC2)N1	587849209	KISRKNMVEKAKKZ-ZSEKCTLFSA-N	483.403	3.452	0	1	JGAF	
COc1cc(N2CC[C@@H]3CN(CCCSc4nnc(-c5cnccn5)n4C)C[C@@H]32)ccc1F	653739084	OMOJVKDXKKEFQT-UZLBHIALSA-N	469.590	3.113	0	1	JGAF	
CC(C)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)Cc1ccccc1)[C@@H](C(=O)NC(C)(C)C)c1ccco1	1772613044	JLADQHBBLIPAGI-IRFCIJBXSA-N	457.571	3.133	0	1	JGAF	
Cc1ccc([C@H]2CN(c3ncc(C(F)(F)F)cn3)CCN2C(=O)C2CCS(=O)(=O)CC2)s1	1772628212	PUOPRQOELFBKGK-MRXNPFEDSA-N	488.557	3.080	0	1	JGAF	
CC[C@](O)(c1cn(Cc2ccc3c(-c4cccnc4F)cc(C(N)=O)nc3c2)nn1)C(F)(F)F	1772654498	NBQMFMOLSXMPRR-NRFANRHFSA-N	474.418	3.335	0	1	JGAF	
COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCC1CCN(CCN)CC1	1857761692	CVIXLSYXBAQOHV-UHFFFAOYSA-N	474.675	3.016	0	1	JGAF	
CCc1nc2ccc(C(=O)NCCCN3CCCC3=O)cn2c1N(C)C(=O)Nc1ccccc1OC	61927203	IGIWKRKGYPVZGV-UHFFFAOYSA-N	492.580	3.316	0	3	JGAF	
COC(=O)C(C(=O)OC)[C@@H]1O[C@]23CN(S(=O)(=O)c4ccc(C)cc4)C=C[C@@]2(C)[C@H]3c2ccccc21	198015544	UZUNWSDRIZYWFI-PWGHIRGTSA-N	497.569	3.089	0	3	JGAF	
O=C(NC[C@H](O)CO)c1c(-c2ccccc2F)noc1-c1cc(Br)ccc1F	775402	OKFCMPUYBPOTMT-NSHDSACASA-N	453.239	3.132	0	1	JGAF	
CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c1	4153983	YTWWZDMMJYAIDJ-BFMBIBTESA-N	465.550	3.313	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCCCN1CCCC1=O	4296865	NVSFNMLEWWGKQA-RSXGOPAZSA-N	495.576	3.323	0	1	JGAF	
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](COCc2ccccc2)C(=O)O)cc1	13440881	GEWPZNWTQRIDGG-JOCHJYFZSA-N	499.541	3.285	0	1	JGAF	
COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)cc(OC)c1OC	24215422	YWLGYHHJYFPEJD-PKTZIBPZSA-N	484.457	3.437	0	1	JGAF	biogenic
O=C(c1ccccc1Cl)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1	28653091	SHBQXDDRDNFXTP-KRWDZBQOSA-N	484.919	3.058	0	1	JGAF	
COc1cc(NC(=O)N2CCc3nc(-c4ccc(Cl)nc4)nc(O[C@@H]4CCOC4)c3C2)ccn1	68248112	OZPYHEOGSYUAKC-MRXNPFEDSA-N	482.928	3.354	0	1	JGAF	
CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(C(N)=O)cc4)CC3)n2)c1C	72107042	CKIYCQOKWLRGAY-UHFFFAOYSA-N	475.553	3.167	0	1	JGAF	
CN1CCN(C(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C(=O)Nc3ccccc3)C2)CC1	72177309	CVGQIJAZGUTYJV-NTKDMRAZSA-N	455.562	3.414	0	1	JGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C)C(=O)N[C@@H]3CCCCNC3=O)co2)cc1	82070459	QSBBPXNWYBUWGK-YLJYHZDGSA-N	470.570	3.204	0	1	JGAF	
CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21	82172667	GDQPKFFBOMVNJS-IFMALSPDSA-N	472.630	3.325	0	1	JGAF	
CCOc1ccc(CNc2c3n(c(=O)n(CCOC)c2=O)C[C@H](CC2CCCCC2)N3)cc1	82205948	NOAXCWYSCNJWES-FQEVSTJZSA-N	456.587	3.432	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95702976	WMLNUIQLZOVXNB-DNVFCKCGSA-N	474.623	3.299	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@H]1CN(C)C	95834407	FGAUMIDRFZKAFX-QZMQVMSPSA-N	472.561	3.180	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]2O[C@H](CC(=O)NCc3ccccc3F)CC[C@@H]21	95887939	ZXWNELSBOUURIZ-NGYIFUPDSA-N	495.551	3.261	0	1	JGAF	
Cn1nc(C(C)(C)C)c(I)c1C(=O)Nc1nnc(C(F)(F)F)s1	103185195	HNWBNHXENCSMKQ-UHFFFAOYSA-N	459.235	3.445	0	1	JGAF	
CN1CCN(C(=O)c2ccc(-c3cc(OCc4ncccc4C(N)=O)c4cccnc4c3)cc2)CC1	147857485	SPAGWCIGNLKAGL-UHFFFAOYSA-N	481.556	3.362	0	1	JGAF	
CCOC(=O)[C@@]1(Cc2ccc(O)cc2)N[C@H](c2ccco2)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21	169301394	BXGQZRQQVFJAKT-BILGYAHESA-N	478.476	3.119	0	1	JGAF	
CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(S(=O)(=O)N(C)[C@H]3CCN(C)C3)cc2)c1	299877291	GZWVRFYZWMYOCP-UKILVPOCSA-N	482.650	3.448	0	1	JGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1	299884942	USJWWWWNLWJGCP-ODOSVJCGSA-N	499.955	3.143	0	1	JGAF	
COC(=O)c1cccc2nc(-c3ccccc3C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)[nH]c12	586933780	WMPZEYSJPJBZJA-UHFFFAOYSA-N	492.513	3.094	0	1	JGAF	
COc1cc2c3c(c1)O[C@@H](c1c(Cl)[nH]c4ccc(S(=O)(=O)N5CCOCC5)cc14)[C@@H](C2)C3=O	587450336	TXCGFXPYEWUSLF-KSFYIVLOSA-N	488.949	3.340	0	1	JGAF	
CN1C(=O)N(CCCC[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)C(=O)[C@H]2[C@H]1N=CN2C	587519252	WXIPEFKLMGOQKJ-KJWPAHLWSA-N	452.555	3.022	0	1	JGAF	
O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)n1ncc2ccc(Cl)cc2c1=O	587654667	MUTNZOFQVMDCBN-AWEZNQCLSA-N	466.346	3.444	0	1	JGAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O	587872430	LXNIRGYKAKRPNZ-UHFFFAOYSA-N	458.453	3.324	0	1	JGAF	
CCOC(=O)c1nocc1[C@@]1(c2ccco2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962968540	CRKRZIWFSPTTFB-RBZFPXEDSA-N	452.797	3.267	0	1	JGAF	
CN1C(=N)N[C@](C)(c2sc3c(-c4ccc(-n5ccnn5)cc4)nccc3c2Cl)CS1(=O)=O	1772569683	BIUKWWMLYYSLKI-FQEVSTJZSA-N	487.998	3.212	0	1	JGAF	
COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCNc1ncc(F)cn1	1772615570	MCVQEUCFONUSDK-UHFFFAOYSA-N	473.578	3.387	0	1	JGAF	
C[C@@H]1CC2(CCN(c3nc(N)c(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)[C@H](N)[C@H]1F	1857589968	UFFOHMITCZLLOC-OSAQELSMSA-N	486.539	3.219	0	1	JGAF	
CCOC(=O)c1cc2c([nH]c3ccccc32)c([C@H](c2nnnn2C(C)(C)C)N2CCN(CC)CC2)n1	1857613629	ZQLDQAVLVDGXEF-HSZRJFAPSA-N	490.612	3.361	0	1	JGAF	
COC(=O)[C@@H]1[C@@H]2C(=O)[C@H](C)CC[C@]3(C)OC(=O)C(OC)=C(C(C)C)[C@@H]3CC=C(C)[C@@H]2O[C@]1(C)O	2356322917	DHYUORJOPDCJCU-LJRWHIGKSA-N	478.582	3.323	0	1	JGAF	
CC1=C(CO)C[C@@H]([C@@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O	2356434745	CMYBEXMBTPRVQX-UBZSJVONSA-N	470.606	3.401	0	1	JGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O)C(=O)O	2356544339	LWGYAZPEGOXNGS-DTQFFGBLSA-N	482.581	3.234	0	1	JGAF	
CC=C(C)C[C@H](C)C[C@H](C)[C@H](O)[C@H](OC(=O)C=CC(C)=C[C@H](CO)CCO)[C@@H](CC(=O)OC)OC	2356592655	FHMRIBXCMJDJPL-JDEZSJHZSA-N	498.657	3.349	0	1	JGAF	
C/C=C\C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1	13478627	CZOLJBGGHSKWDH-DMYFNMQBSA-N	466.925	3.118	0	3	JGAF	
Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2ccccc2F)[C@H](C)C(=O)NC2CCCC2)cc1	20097751	ALWZYIWHEWSYRX-STQSFFJQSA-N	487.597	3.302	0	3	JGAF	
CCc1nc2ccc(C(=O)NCCCN3CCCC3=O)cn2c1N(C)Cc1ccc(OC)cc1	61927126	JLDJTWGAVIJNRS-UHFFFAOYSA-N	463.582	3.284	0	3	JGAF	
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H]2CCN(Cc3ccccc3)C[C@@H]21	199267295	VXKRCGWPRWUBIN-UDIDDNNKSA-N	486.657	3.163	0	3	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCC(C)(C)CO	770971	BRMCAZYZMKEFPD-IRLDBZIGSA-N	486.565	3.338	0	1	JGAF	
COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)c4ccncc4)C[C@H]2C(=O)N3)c(OC)c1	25200720	YEXWFEMBGRTRFH-JPYJTQIMSA-N	486.528	3.121	0	1	JGAF	biogenic
Cc1ccc2c(c1)oc(=O)n2C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1	26500012	DPYCKGUROJUFMM-UHFFFAOYSA-N	469.563	3.165	0	1	JGAF	
COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4ccccc4C(=O)O)[C@@H]2C(=O)N3)cc1	33875818	JADFLQYZVYIYIJ-XZOQPEGZSA-N	485.496	3.026	0	1	JGAF	biogenic
CCN1C(=O)[C@H]2[C@H](N=C(OC)N2Cc2ccc(OC)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12	40940008	YOYQLJRCQMNQJR-STZQEDGTSA-N	481.984	3.006	0	1	JGAF	
CCCN(CCN1CCN(C(=O)c2n[nH]c3ccccc23)CC1)[C@H]1CCc2c(O)cccc2C1	43122596	FWNRTOASMIUOIB-NRFANRHFSA-N	461.610	3.296	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(CC2CCOCC2)C[C@H]1C	95689760	KLLGWSLDFNRCLI-HHJKRLRDSA-N	487.641	3.268	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2ncc(-c3ccncc3)cc2C1=O	95703072	XEVVMKRQKRWBDJ-YDIMBITNSA-N	480.609	3.402	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CC1CC1)CC31CN(C(=O)c2ccccc2)C1	95796416	ZGXNZUXYZONEJW-JOCHJYFZSA-N	459.546	3.246	0	1	JGAF	
O=C(NCC1CC1)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccc1	95879956	DICQYGUGZZIWKX-WOTGAKFBSA-N	487.575	3.344	0	1	JGAF	
CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(C)cc4)cc3C(=O)N2C)O1	95888760	CMUVWOKPIDBKTN-DWLFOUALSA-N	466.538	3.156	0	1	JGAF	
COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1	95891561	GYUGZRURJGTLND-CUWPLCDZSA-N	474.460	3.161	0	1	JGAF	
Cc1nc(-c2ccccc2)sc1C(=O)[C@H]1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1	100269945	IKRZRJHXPDGMHK-VQTJNVASSA-N	495.626	3.464	0	1	JGAF	
CCS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1	142597972	IJKZMBAYMYQYJY-MDWZMJQESA-N	456.545	3.360	0	1	JGAF	
COc1ccccc1N1CCN([C@H](C)CCN2C(=O)N[C@H]3c4ccccc4S[C@@H]3C2=O)CC1	169292146	NZIVADKFVXKLKM-VSDWSMLSSA-N	466.607	3.363	0	1	JGAF	
O=C(CCc1ccccc1)O[C@H]1C=C[C@@H](n2ccc(=O)n(Cc3cc(F)cc(F)c3)c2=O)C1	169324093	YLRHZQFTXYIYSO-YADHBBJMSA-N	452.457	3.382	0	1	JGAF	
C[C@H](CCC[C@@H](CO)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	169621714	WJAIFDIPOPXOPB-DYGXNTOZSA-N	466.659	3.447	0	1	JGAF	
O=C(O)CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@@H]1CCC[C@H]2N1CCCC1	204646889	SBGQLPAJVNLQHT-JXALWOEJSA-N	496.435	3.457	0	1	JGAF	
C[C@H]1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CCN1C	221289119	TZQUSNSHSLUEPS-KRWDZBQOSA-N	460.586	3.113	0	1	JGAF	
COc1ccc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@@H](F)CO3)cs2)c(F)c1	221377545	RGGCLQNTVGOKNT-DAYGRLMNSA-N	463.510	3.461	0	1	JGAF	
Cc1cccc2c1NC(=O)[C@H](C)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O	299874549	BOIZXHTUOYZPJL-RCZSKKKRSA-N	486.657	3.057	0	1	JGAF	
C[C@H](c1nc(N2CCOCC2)c2c(n1)N(c1ccccc1)C(=S)N1CCC[C@@H]21)N1CCOCC1	473093994	URIHSPIQMWIPON-QUCCMNQESA-N	480.638	3.280	0	1	JGAF	
CCOc1ccc(C(C)=O)cc1NC(=O)c1ccc(OCCN2CC=NCC2)c(C(=O)OC)c1	584905224	HFLCQGIXUOKAGP-UHFFFAOYSA-N	467.522	3.092	0	1	JGAF	in-vitro
CN(C)S(=O)(=O)c1cccc2nc([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)[nH]c12	587000927	PEYSNVTXCOEQJZ-AWEZNQCLSA-N	462.373	3.300	0	1	JGAF	
O=S(=O)(c1cc(Br)cc(-c2nc3cc4cn[nH]c4cc3[nH]2)c1F)N1CCOCC1	587139618	MHCLMSKLOSWZLX-UHFFFAOYSA-N	480.319	3.029	0	1	JGAF	
CN1CCN(c2cc(S(C)(=O)=O)ccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1	587607541	NAUKGEMJYCJSTR-OZXSUGGESA-N	494.569	3.250	0	1	JGAF	
COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OCC(N)=O	587746853	IKRLLRBBSBXKLT-DGIBIBHMSA-N	453.308	3.093	0	1	JGAF	
COc1ccc(C[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1S(N)(=O)=O	587842248	TVFAOKMWLKVTRB-WLRWDXFRSA-N	457.365	3.236	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1sc(N2CCOCC2)nc1C	587870003	XHKDVPRFMWSYMZ-UHFFFAOYSA-N	453.446	3.263	0	1	JGAF	
Cn1nccc1C(=O)Oc1cccc([C@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c1	962627541	GNUORVYUCKMFGS-IEBWSBKVSA-N	461.396	3.226	0	1	JGAF	
CCOC(=O)[C@H](O)[C@@H](C)[C@]1(C)c2c(F)ccc3c2C[C@@](C(=O)OCC)(C3)N1C(=O)OC(C)(C)C	962706429	JIKFCERWOHNTKV-DXYPNYAASA-N	479.545	3.252	0	1	JGAF	
CS(=O)(=O)c1ccc2c(c1)CCN2c1ncnc2c(C3CCN(c4ncc(O)cn4)CC3)coc12	1772580589	QJGNSGZHRRWNJR-UHFFFAOYSA-N	492.561	3.200	0	1	JGAF	
Cc1nc(N2CCC(c3[nH]nc4c3[C@@](O)(C(F)(F)F)CC(=O)N4)CC2)cc(C(F)(F)F)n1	1857591288	OJRFNYRJVDBBQF-MRXNPFEDSA-N	464.370	3.003	0	1	JGAF	
CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)c1nccs1	1857616477	JGZZOCRFZGUAKS-ULQDDVLXSA-N	480.631	3.151	0	1	JGAF	
O=C(c1nccs1)N1CCN([C@@H]2CC(=O)N(c3cccc(OCc4ccccc4)c3)C2)CC1	1857761697	FBNPBWHFNMENEO-OAQYLSRUSA-N	462.575	3.285	0	1	JGAF	
Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2ccc(OCc3cc(F)ccc3F)cc2oc1=O	1911572603	YSQHGFDHOOBXMF-UHFFFAOYSA-N	482.439	3.256	0	1	JGAF	
C=CC(=O)Nc1cccc(N=c2[nH]c(Nc3ccc4c(c3)B(O)OC4(C)C)ncc2C(F)(F)F)c1	1911581552	IPDZMASQNCOZLU-UHFFFAOYSA-N	483.259	3.482	0	1	JGAF	
C[C@H](CC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356863926	UTTMPNQHQIRCGZ-SHOZXRGMSA-N	485.687	3.007	0	1	JGAF	
COc1cc2sc(-c3ccc(S(C)(=O)=O)cc3)c(C(=O)NCCCCO)c2cc1OC	61948005	FTSJIFLMLWRMMN-UHFFFAOYSA-N	463.577	3.491	0	3	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N[C@@H](C)CO)c1	791524	ACBYFKVUYUYIPW-OEOAZWSVSA-N	498.620	3.298	0	1	JGAF	
CC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1	9722932	QIMBMQIUTZAHGQ-UHFFFAOYSA-N	454.552	3.382	0	1	JGAF	
COC(=O)[C@@H]1CCCN1C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1	12122286	NONUOJPNMKXHMZ-NRFANRHFSA-N	457.534	3.473	0	1	JGAF	
O=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(I)cc1	13644801	CYYIBMGIJWXZEP-UHFFFAOYSA-N	452.273	3.301	0	1	JGAF	in-vivo
CCCCS(=O)(=O)N[C@H](CC(=O)O)Cc1ccc(OCCCCC2CCNCC2)cc1	13738131	CWNQLICPLYLXCI-NRFANRHFSA-N	454.633	3.341	0	1	JGAF	
CCCN(C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1	13760909	ADJHJKMXYNCUIT-SDUSCBPUSA-N	452.551	3.340	0	1	JGAF	
CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3N2C[C@@H]2c2cccc(C(F)(F)F)c2)CC1	29316247	GYBVXZDBKBWSNH-LFDVRYLKSA-N	490.457	3.302	0	1	JGAF	
CC(C)NC[C@H](O)COc1ccccc1OCCCOc1ccccc1OC[C@@H](O)CNC(C)C	29339930	GTLNYXYZJZBCGU-GOTSBHOMSA-N	490.641	3.010	0	1	JGAF	
COc1ccc2nccc(N3CC[C@@H](SCCNCc4ccc5c(n4)NC(=O)CS5)C3)c2n1	35834577	IUVOTHWPMIKARN-MRXNPFEDSA-N	482.635	3.179	0	1	JGAF	
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCC(C)C)cc(N2CCCC2=O)c1	38941981	YGUJWFCGCQGZRW-LOSJGSFVSA-N	466.626	3.193	0	1	JGAF	
Oc1cccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)c1	43009918	VAOSXQKPRPFALK-UHFFFAOYSA-N	471.565	3.268	0	1	JGAF	
CCn1cc(-c2nc(N[C@@H](C)CO)ncc2C)cc1C(=O)N[C@H](CO)c1cccc(Cl)c1	87613051	BYXMHLHKLAPRFJ-HNAYVOBHSA-N	457.962	3.183	0	1	JGAF	
C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NC(CC)CC)c3)c3c(N)ncnc32)C1	95576316	DNBJJRYSPWOTLC-LJQANCHMSA-N	461.570	3.343	0	1	JGAF	
O[C@H](COc1ccc(C2=Cc3ccc(OC[C@@H](O)CN4CCCC4)cc3OC2)cc1)CN1CCCC1	95604960	SIINNIPZGWFTLB-UIOOFZCWSA-N	494.632	3.291	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@@H]1C	95693275	FNBLPFIHIJQMKK-IXFSTUDKSA-N	488.629	3.349	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)c1ccccn1	95709116	DMVKAYHWAUNMSU-IECBHUPTSA-N	474.561	3.136	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95730411	UDSHYHUEGCAODY-HMFYCAOWSA-N	479.643	3.074	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)C1CCCCC1	95732040	WYZAJQOJJPDCBL-CLCXKQKWSA-N	482.419	3.103	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(F)cc2)O1)NCc1ccccc1Cl	95886103	XAUNYBFVYROVKE-JSRBNTPPSA-N	476.976	3.295	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CCC(F)(F)F)O1)N1CCC(Cc2ccccc2)CC1	95886973	YGBVORFUQJJSMO-XQUALCHDSA-N	498.586	3.420	0	1	JGAF	
CNc1cnc(-c2nc(=O)n(CC[C@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1	103131341	ZGQOYORTUCLRJE-MRXNPFEDSA-N	472.509	3.006	0	1	JGAF	
CC(C)[C@H]1CN(C[C@H]2CCCN2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1	116179766	VEECXPFEYWIJFE-TZIWHRDSSA-N	471.569	3.200	0	1	JGAF	
CN1CCN(c2ccc(Nc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cn4n3)cc2)CC1	147029527	FEBZOKDUBAJIIO-UHFFFAOYSA-N	462.579	3.295	0	1	JGAF	
Cc1ccc(CN2C(=O)CC[C@H]2C(=O)N2CCC[C@@H](CNS(=O)(=O)c3ccc(C)cc3)C2)cc1	169340895	ONLJXFIBDXWDSV-UPVQGACJSA-N	483.634	3.012	0	1	JGAF	
NC(=O)c1ccc(-n2nc(C(F)(F)F)c3c(-n4cnc(-c5cccnc5)c4)ccnc32)c(N)c1	169703580	CGUPGLKGAOMWPC-UHFFFAOYSA-N	464.411	3.368	0	1	JGAF	
CO[C@H]1CO[C@H](c2c(NC(=O)c3nc(-c4c(F)cccc4Cl)sc3N)cnn2C)CC[C@H]1N	216888806	NCVNJKRQHORMEP-SNPRPXQTSA-N	494.980	3.364	0	1	JGAF	
CO[C@H]1C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C=C4[C@](C)([C@@H]5OC(=O)C=C5C)C[C@@H](OC)[C@H]([C@@]2(C)C1=O)[C@]43C	238773808	RWPIDXGOUJMDBB-CVYGLVPHSA-N	472.578	3.408	0	1	JGAF	
C[C@H](NC(=O)c1cnn2ccc(N3[C@@H](c4cncc(F)c4)CC[C@]3(C)CO)nc12)C(F)(F)F	261121492	JPAYSBNMHYNPLA-BXJCWQANSA-N	466.439	3.037	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@H]2O)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1	299876450	FSEUJIDOJNKHPO-KAOXLYBCSA-N	490.641	3.232	0	1	JGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc(Cl)cnc3[nH]2)cc1	586933241	KHABVVQDEUOFPH-UHFFFAOYSA-N	469.910	3.355	0	1	JGAF	
CCCCOc1cc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2cc1Br	586940216	XIILZPGSYQJATO-NSHDSACASA-N	456.366	3.277	0	1	JGAF	
N=C(NCc1ccccc1N1CCC(c2ccccc2)CC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1	653845450	JOKJQMOZMPCLMR-VWLOTQADSA-N	499.615	3.479	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(CS(C)(=O)=O)c1ccc(Cl)cc1	963155340	YGCGOGLVPOJDSX-FOIQADDNSA-N	486.999	3.331	0	1	JGAF	
O=S(=O)(c1cnc2c(c1)c(Nc1cc(F)c(F)c(F)c1)nn2C1CC1)N1CCC(O)CC1	1911570350	UTXNEKUYHSSVAB-UHFFFAOYSA-N	467.473	3.073	0	1	JGAF	
CC[C@H](CC[C@H](O)C=C[C@@H]1[C@H](OC(C)=O)C[C@H](O)[C@@H]1CC=CCCCC(=O)O)OC(C)=O	2356313046	RPLPBOQMXRLFMI-BSNLUDBSSA-N	454.560	3.155	0	1	JGAF	
COC(=O)[C@H]1CC2=C(CN1Cc1ccc(NC(C)=O)cc1)N(Cc1ccc(Cl)cc1)[CH]N2	2356870921	VYNIZHKYAWKOFF-JOCHJYFZSA-N	453.950	3.482	0	1	JGAF	
CCCCN1C(=O)[C@H](CC(=O)NCCc2ccccn2)CC(C(=O)N2CCCCCC2)=C1C	199200619	RVHRJCRWZRVBPP-NRFANRHFSA-N	454.615	3.456	0	3	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1	4153688	SBJFDYYKFAHRMN-VVMVZBAXSA-N	465.550	3.313	0	1	JGAF	
Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)N3CCN(c4ccccc4)CC3)c2=O)c1	4789427	VAAJVHVMOKTAQL-UHFFFAOYSA-N	474.586	3.180	0	1	JGAF	
O=c1c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n2n1C[C@H](N1CCOCC1)C2	13974308	VCJHBXFRCIQLER-HXUWFJFHSA-N	473.508	3.420	0	1	JGAF	
N[C@H](C(=O)N1CCCC1)[C@H]1CCC[C@H](OC(=O)Nc2ccc(I)cc2)C1	27982360	QHNUQBRSRCCURR-JQFCIGGWSA-N	471.339	3.348	0	1	JGAF	
CCCCn1c(=O)c2c(ncn2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)n(CCCC)c1=O	28232281	MYAKPYBFCIUWAX-UHFFFAOYSA-N	488.488	3.096	0	1	JGAF	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnnn2-c2cccc(Cl)c2Cl)c(Cl)c1	34817570	WWWSVFOEZLBSRA-UHFFFAOYSA-N	493.785	3.001	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)OCN(c1ccccc1)C4	40393057	HEGHHXDZZGYPJW-NDEPHWFRSA-N	481.508	3.436	0	1	JGAF	
COc1ccccc1N1CCN(CCNC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1	40918318	GHNFSMCNEOEJIH-JIKPSSBFSA-N	494.680	3.141	0	1	JGAF	in-vitro
CO[C@H]1CC2(CCN(c3ccc(C(=O)NC[C@@H](O)c4ccccc4)nn3)CC2)Oc2ccccc21	45347345	RJTHOZRLXMDNHA-VWNXMTODSA-N	474.561	3.449	0	1	JGAF	
COc1cccnc1-c1ccc2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12	73223151	SYEQKNIMSSBEHO-UHFFFAOYSA-N	457.538	3.208	0	1	JGAF	
CC[C@H](C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C	82236417	UUTVZUIGVIGCSA-LQGLAIQGSA-N	494.636	3.122	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3Cl)ccc2OC[C@H](C)NC[C@H]1C	95687561	HMHUEMPBPFWHKR-VWKPWSFCSA-N	496.029	3.234	0	1	JGAF	
CCCN1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1Cc2ccccc2C1	95884536	OSYNMQZPZHDZRS-QKBZBAIHSA-N	487.644	3.463	0	1	JGAF	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1ccc(OCC(=O)N2CCCCC2)cc1	103204469	PNEKSUMNKDIYOX-QHCPKHFHSA-N	456.539	3.049	0	1	JGAF	
CC(C)(C)NC(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1	114461458	SATBSZJRSPTMOX-UHFFFAOYSA-N	472.553	3.357	0	1	JGAF	
NC(=O)N1CC[C@](O)(c2ncc(-c3cccc(Nc4nccc(C(F)(F)F)n4)c3)s2)C1	141699577	CFYITVSWQNJPML-GOSISDBHSA-N	450.446	3.335	0	1	JGAF	
O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)C1(O)CCCCC1	147534703	SJPCWOAPBGZFOQ-OYRHEFFESA-N	457.615	3.298	0	1	JGAF	
CN(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1	149552945	AVYDXMMUJJDFGI-QGZVFWFLSA-N	467.530	3.008	0	1	JGAF	
COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCN(C(=S)C(C)C)CC2)C[C@H]1OC	168946512	LATYJVJEPRDPLZ-RBBKRZOGSA-N	497.105	3.445	0	1	JGAF	
Cc1nn(C)cc1Nc1nccc(-c2ccn([C@@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1	169701522	OALGIVXCUSEONF-FQEVSTJZSA-N	454.893	3.465	0	1	JGAF	
O=C(Nc1ccncn1)N1CCN(Cc2ccc(Br)c(Br)c2)CC1	200259825	VZWZITBWGRWCFT-UHFFFAOYSA-N	455.154	3.351	0	1	JGAF	
CC(C)COc1ccc(Nc2nc(=O)n(CCO)c(=O)n2Cc2ccc(Cl)cc2)cc1F	200529327	DCGRXCWZDNUUBX-UHFFFAOYSA-N	462.909	3.017	0	1	JGAF	
C[C@H](NC(=O)c1cn[nH]c1)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)CC(F)F)n3)C2)cc1	261150448	OTGVMUGTXPRCEN-HNAYVOBHSA-N	471.512	3.050	0	1	JGAF	
CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3C3=C[C@H](O)OC3=O)[C@]12C	299848170	SVRPSXBTKQXRLR-VPSQXFEBSA-N	486.605	3.475	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N[C@H](C)CO)c1	299873625	ACBYFKVUYUYIPW-XANCMCCPSA-N	498.620	3.298	0	1	JGAF	
CC1(C)OC(=O)C[C@@H]1c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	586906922	GCPPFKGRNDQWNT-CQSZACIVSA-N	472.484	3.295	0	1	JGAF	
Nc1cccc2c1OC(c1nn[nH]n1)=C[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587345379	IXOWHVSVFMWFCX-RDPSFJRHSA-N	457.421	3.315	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(O)nc(=O)n(Cc3ccccc3)c2N)N1	587755534	AUBBWHFXOXUWFK-ADLMAVQZSA-N	459.319	3.105	0	1	JGAF	
CCCCN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@H](CSc1nn(-c3ccccc3)c(=S)s1)N2CCC	618013107	IEBZNWISOAWKTG-YESZJQIVSA-N	492.696	3.443	0	1	JGAF	
Cc1ccc2c(c1)[C@]1(CC2)NC(=O)c2c3c(c(O)c(=O)n21)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3	1772634540	HSSXHSFTSIENJK-AREMUKBSSA-N	493.922	3.244	0	1	JGAF	
COc1cc(-c2cnc3c(N4C[C@H](C)O[C@H](C)C4)snc3c2)ccc1C(=O)N1CCOCC1	1911571169	UGWOWNGKWVCBTD-IYBDPMFKSA-N	468.579	3.453	0	1	JGAF	
NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(CN2CCC3(CCNCC3)C2)c1	1911572655	DJBOQHAPBAAZEH-UHFFFAOYSA-N	453.967	3.494	0	1	JGAF	
C[C@@H](C=C[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC(=O)O	2356629355	BCOCYZFBZDJHOV-OILODNIMSA-N	464.643	3.366	0	1	JGAF	
COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)COc1cc(O)c2c(c1)OC(C)(C)CC2=O	2356755228	SJKIMJQHYCDPSG-ICSRJNTNSA-N	474.598	3.254	0	1	JGAF	
CN(C)c1ccc(NC(=S)N[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccc(F)c5)n4)CO[C@@H]23)cc1	2356840709	MTPPARJONXLWAE-AFXVXQJMSA-N	494.596	3.282	0	1	JGAF	
CN(C)c1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@H]4CNS(=O)(=O)c3ccccc3)n(C)n2)cc1	2356866208	WEIKXSGACBJSHF-SSPYTLHUSA-N	479.650	3.309	0	1	JGAF	
COc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CC(=O)Nc2ccccc2)cc(OC)c1OC	263590282	HKKGFCHIHPHJLM-ACDBMABISA-N	453.539	3.076	0	3	JGAF	
COc1cc([C@H]2SCC(=O)N2CCCN(C)CCOc2ccc3c(c2)OCO3)cc(OC)c1O	13799718	AZMSQLYJTKIYTH-XMMPIXPASA-N	490.578	3.113	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(I)c(=O)cc1[C@@H](NC(C)=O)CC2	13826199	PDNOWUZYMDIOHJ-INIZCTEOSA-N	495.313	3.468	0	1	JGAF	
C[C@H]1C[C@@]2(C)CC(=O)[C@@H]1[C@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12	40900432	WDWXQJUJLWRBDX-JDCSRARYSA-N	474.001	3.020	0	1	JGAF	
CC(C)[C@H](C)[C@H]1O[C@H]1[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	44156985	XOSHHFGXQBEREG-NOUHPIPFSA-N	476.654	3.002	0	1	JGAF	
COC(=O)CCNC(=O)c1cc(-c2ccc(F)cc2F)cc(I)c1O	53683312	ZMRRBWRMQPQQAN-UHFFFAOYSA-N	461.202	3.235	0	1	JGAF	in-vivo
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4nc5ccccc5c(=O)[nH]4)cc3)CC2)cc1	72114481	MULXGTWTWWSUMM-UHFFFAOYSA-N	488.569	3.045	0	1	JGAF	
CN1CCN(CCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)Cc2ccc(Cl)cc2)CC1	72176150	XVDNAPHFUWFPSO-HSZRJFAPSA-N	491.463	3.017	0	1	JGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)C2CCC2)O3)cc1	95701164	NOXLWXGQIVECCW-HOOSLVGPSA-N	481.593	3.236	0	1	JGAF	
CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4cccc(OC(F)(F)F)c4)CC3)n2)c1	118590960	MUYWAGZCNHUEEJ-UHFFFAOYSA-N	473.459	3.200	0	1	JGAF	
COc1ccc2c(c1)[C@@]1(N=C(N)N(C)C1=O)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1O2	203801332	VSHXKBCSQWPQQM-QHCPKHFHSA-N	463.881	3.132	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@]12CC[C@H](N)[C@@H](CC1)O2	221381168	FLWOSIOISGGQGY-DEOKDLAOSA-N	460.510	3.152	0	1	JGAF	
CC[C@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3nccc4ncc(C(F)(F)F)cc34)C2)CC1	261182543	WKIBICRMTBIBLY-VHFSOBRXSA-N	465.520	3.191	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CNCc1ccccc1	299827351	ZCFXNQZUWDPZCJ-NDEPHWFRSA-N	467.525	3.369	0	1	JGAF	
COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)nc2c1	586935452	HGJCMAWCQLNTME-UHFFFAOYSA-N	489.579	3.054	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)cc(Cl)c3[nH]2)[C@@H](C)O)cc1	586937209	LBEMTMJCWJFODZ-PSLIRLAXSA-N	474.764	3.388	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)[nH]c2c1	587127757	DPXRJUPEOKQZPO-UHFFFAOYSA-N	496.515	3.017	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCCCN2C(=O)[C@@H]3[C@@H](N=CN3C)N(C)C2=O)N1	587769554	NZFBIXMGPYIBIX-OWOFKTBISA-N	494.409	3.070	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1	587839061	GDDFJTPLVQDRJU-ZUOKHONESA-N	469.376	3.233	0	1	JGAF	
COc1ccc(Cl)cc1C(=O)N1CCC[C@H](C(=O)NCC(=O)COc2c(F)cccc2F)C1	621477860	RBXMNNZBZKBQNF-AWEZNQCLSA-N	480.895	3.243	0	1	JGAF	
Cn1c(SCCCN2C[C@@H]3CCN(c4c(F)cc(F)cc4F)[C@@H]3C2)nnc1-c1cnccn1	653740421	CLYNVSXWCAGMQB-IFXJQAMLSA-N	475.544	3.382	0	1	JGAF	
CS(=O)(=O)N1CCCc2cccc(c2)NC2=NC=C(C(F)(F)F)C(=NCc3cccnc31)N2	1772587218	BGNMLKFHDPQLLJ-UHFFFAOYSA-N	478.500	3.210	0	1	JGAF	
COc1ccc(S(=O)(=O)Nc2ccccc2)cc1NC(=O)Cc1nnc(O)c2ccccc12	1857552439	XJTPZDXOGCHWMM-UHFFFAOYSA-N	464.503	3.326	0	1	JGAF	
CN(CCc1ccccn1)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1	2356286281	GXGOGVLJUUIHJU-VVZHRXSXSA-N	489.693	3.439	0	1	JGAF	
CN1C[C@@H](NC(=O)c2nc3ccccc3s2)CCC[C@@H](C(=O)N(C)Cc2cccnc2)CC1=O	2356302022	KBWDONJIBYGXJK-MOPGFXCFSA-N	479.606	3.097	0	1	JGAF	
CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3cccs3)[C@H](O)CC[C@H]2[C@@]1(C)CO	2356320215	OELSAFYGPQJQQU-RHEDTODXSA-N	466.644	3.445	0	1	JGAF	
CC(=O)OCC=C(CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@H](O)[C@@]2(C)OC(C)=O)COC(C)=O	2356497326	KWPQTKJGULBOOD-XBPBTTJSSA-N	482.614	3.325	0	1	JGAF	
NC(=O)C1CCN([C]2C=C(c3noc([C@H]4CCCN4CCCc4ccccc4)n3)C=CN2)CC1	2356825302	CFHPQGTZGKOABV-JOCHJYFZSA-N	461.590	3.026	0	1	JGAF	
COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN3C[C@H](C)C[C@@H](C)C3)cc2)cc1	9833334	PQOVSNBNAYTGOX-WOJBJXKFSA-N	473.639	3.272	0	3	JGAF	
Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C)C(=O)N(Cc4ccc(-c5ccccc5)cc4)CC(=O)N23)o1	15941165	OLBXWJUVTXIOFG-DOUCHOMGSA-N	497.551	3.170	0	3	JGAF	
CN(C)CC(=O)N[C@H]1C[C@@H]2O[C@@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2ccc(F)cc2)cc1	95869041	LKTXIGKVCVUKJZ-NRWDCXGPSA-N	470.585	3.169	0	3	JGAF	
COc1ccc(CN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1	768242	JKARWZLTXHDJDY-RUZDIDTESA-N	493.604	3.162	0	1	JGAF	
CC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)C[C@H](C)CC4)CC1	9970029	IXZQMURWENWIBL-CVEARBPZSA-N	487.622	3.373	0	1	JGAF	
COc1ccc(OC[C@H](O)CN2CCN([C@H](CNC(=O)c3ccccc3)c3ccccc3)CC2)cc1	26165511	DUVOINUOAIPORF-LEAFIULHSA-N	489.616	3.224	0	1	JGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCc1nc2ccccc2[nH]1	27638072	XRZTZWCPHAJWJQ-JYFHCDHNSA-N	497.599	3.025	0	1	JGAF	
CCCCC/C=C/C=C/C=C/[C@@H](O)[C@H](C)[C@@H](C/C=C/[C@H]1OC(=O)C=C[C@H]1O)OS(=O)(=O)O	33954368	GGSVZPLREMJSBU-PBAMXMELSA-N	470.584	3.209	0	1	JGAF	in-vitro
Cc1ccc(C(N)=O)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)C[C@@H](C)c2ccccc2)n1	36761672	QDFQCKGBSLYECL-XLIONFOSSA-N	460.586	3.036	0	1	JGAF	
CCn1c(-c2ccc(O)cc2)nn(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1=S	39931630	MKOSCUABQDWADV-UHFFFAOYSA-N	453.568	3.311	0	1	JGAF	
CS(=O)(=O)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1	40954909	ZNEZHJZADNKLJX-UHFFFAOYSA-N	463.603	3.092	0	1	JGAF	
COC(=O)CNC(=O)c1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1-c1ccccc1C	48998689	SSBRJUFGMKHSIP-IBGZPJMESA-N	474.513	3.135	0	1	JGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C)C(=O)N[C@H]3CCCCNC3=O)co2)cc1	82070460	QSBBPXNWYBUWGK-PXNSSMCTSA-N	470.570	3.204	0	1	JGAF	
COC(=O)c1ccc(-c2nc3c(NCC(C)C)ncnc3n2CCCN2CCCC2=O)cc1	82177901	UEAQJECIBWLJPG-UHFFFAOYSA-N	450.543	3.360	0	1	JGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NC[C@@H](C)O	82220400	MLZVGCDLFAYOST-HJVGSMRFSA-N	458.599	3.162	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2ccncc2)C[C@@H]1C	95679461	PFULQBXIWBNOGO-XHNVNVPESA-N	480.609	3.436	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C	95687104	HIQMJZCGNSVQHC-HOOSLVGPSA-N	454.571	3.046	0	1	JGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)O3)cc1	95700625	WGSGXVSODFBLEX-RNHFSVANSA-N	488.588	3.444	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)C1CCCCC1	95731880	WYZAJQOJJPDCBL-DOXZYTNZSA-N	482.419	3.103	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1)CC31CCN(S(C)(=O)=O)CC1	95865824	RCGQMNSSYCFBTR-QHCPKHFHSA-N	483.634	3.029	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21	95892232	DSUXFTNGLXCNNP-QMIHWGKISA-N	458.898	3.448	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1	95899251	IXCVUUQJXDNEMP-DZVUWMEYSA-N	494.544	3.111	0	1	JGAF	
COc1ccc(Cl)cc1C[C@H]1CCC(=O)CN(S(=O)(=O)c2ccc(Cl)c(N)c2)C1=O	96170404	BLHXXTSFKOLDRQ-GFCCVEGCSA-N	471.362	3.323	0	1	JGAF	
C/C=C(\C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@@H]2C[C@@H]2CC[C@@H](OC(=O)/C=C/[S@@](C)=O)[C@@H](C)[C@]21C	100784235	VIUDBOBKMBZVGZ-MJNQECGTSA-N	464.580	3.366	0	1	JGAF	endogenous,in-man
CC(C)N1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nn2)CC1	113524067	CRCLMQNMZJDSPX-UHFFFAOYSA-N	477.617	3.312	0	1	JGAF	
Cc1ccsc1C(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1	118807426	IDFGKBFSZUCHST-UHFFFAOYSA-N	486.605	3.421	0	1	JGAF	
Cc1cc(C(=O)[C@@H]2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)ccc1OCc1ccccc1	169689348	VKMSDRXQRQKECM-JWQCQUIFSA-N	471.557	3.482	0	1	JGAF	
Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1[C@@H](C)C(=O)O)CCNC2=O	205459116	IQDXZGYCIJDZGT-INIZCTEOSA-N	452.532	3.152	0	1	JGAF	
N#Cc1cc(-c2ccnc(Nc3cccc(C(=O)NC4CCNCC4)c3)n2)cnc1N1CC[C@H](F)C1	221272154	MROFQFMOZXUUGU-FQEVSTJZSA-N	486.555	3.184	0	1	JGAF	
COc1ccc([C@@H]2[C@@H](C)C(=O)C[C@H](c3ccc(F)cc3)N2C(=O)CN2CCN(C)CC2)cc1	299858818	ULAASSRFKIMNFQ-RNHNHXFSSA-N	453.558	3.302	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@H](C)O	299875859	DPKBZFQFPMKZMG-WEYGHZABSA-N	485.650	3.398	0	1	JGAF	
O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5c(O)nc(O)nc5[nH]4)(C3)C1)C2	587089159	YIYIAIKANLRYKN-ZTALCFNESA-N	463.325	3.166	0	1	JGAF	
O=C(O)c1nn(Cc2nc3cc(Br)c(F)c(F)c3[nH]2)cc1I	587186401	VODRWZGQODLXNZ-UHFFFAOYSA-N	483.010	3.151	0	1	JGAF	
CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587340395	HKSLQCBQBNBSHZ-UWDQQESISA-N	482.464	3.171	0	1	JGAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OCC(=O)N2CCC(O)CC2)cc1	587583829	VGMLMILYOXVNRD-IGKIAQTJSA-N	475.497	3.457	0	1	JGAF	
CC1(C)O[C@@H]2CO[C@]3(COC(C)(C)O3)[C@@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)[C@@H]2O1	587609567	NRCGGTXIUYLTLM-LQPJCUPSSA-N	470.474	3.122	0	1	JGAF	
CCN1N=C(C(=O)O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3	587771913	UJWWVRDYHWFVEW-UZJPJQLHSA-N	476.302	3.375	0	1	JGAF	
CC(C)(C)OC(=O)N1C[C@@H]2COC[C@H](C1)C21c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963134310	DPJSJAGXHOOOGL-QIFLZHCFSA-N	495.598	3.098	0	1	JGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@]12CCCc1ccc(Cl)nc12	963683393	AVKKIESMHUAWKX-BCQCSXDESA-N	491.975	3.428	0	1	JGAF	
C[C@@H](O)[C@H](O)c1cnc(N2CCN(C(=O)Nc3nc4ccc(F)cc4s3)C[C@H]2C)c(F)c1	1772636958	MYIGAOZXGCVABA-FMTVUPSXSA-N	463.510	3.126	0	1	JGAF	
CNC(=O)N[C@H]1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1	1857568202	WRCCRXPRVNTKIR-INIZCTEOSA-N	491.621	3.180	0	1	JGAF	
CN(C)C[C@@H]1CN(c2ccc(N=c3[nH]c(-c4ccc5c[nH]nc5c4)cn4ccnc34)cc2)CCO1	1911572964	IWYBMVPPYXLVRT-JOCHJYFZSA-N	468.565	3.205	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCCO	4152575	PLSIDIJAQQHHIZ-UYAOXDASSA-N	463.328	3.057	0	1	JGAF	
CCOC(=O)C1=C(NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)Nc2ccccc2N=C1CC	13684661	MRLGOCZYOZBYIC-HZPDHXFCSA-N	466.538	3.051	0	1	JGAF	
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)/C=C/c1ccccc1	28352797	FCXDMUBVPNDBTE-YOAKTHQVSA-N	496.600	3.440	0	1	JGAF	
C[C@H]1CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]12C(=O)N4	34209185	BURSJVCDMSDLOC-VPLCTNQWSA-N	463.578	3.339	0	1	JGAF	
CCN[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2(C)C	40934749	QHRCPVIDQNJAIN-HGHGUNKESA-N	474.593	3.357	0	1	JGAF	
O=S1(=O)C[C@@H](Cc2ccc(O)c(Br)c2)[C@H](O)[C@@H](NCc2cccc(C3CC3)c2)C1	64490881	NDEIDRFQAYLHLT-CBQOVEMMSA-N	480.424	3.139	0	1	JGAF	in-vitro
O=C(Nc1c2n(c(=O)n(Cc3ccsc3)c1=O)C[C@H](Cc1ccccc1)N2)c1ccccc1	82205425	KHJVMKPNYVNUOU-FQEVSTJZSA-N	458.543	3.409	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)CC1CCOCC1	95700634	SDCWBLAJCYAZPV-MPCDZSKCSA-N	485.600	3.466	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ncc(-c3cccnc3)cc2C1=O	95701598	MJPBHSNFDSRAID-OHUGHZGNSA-N	460.578	3.496	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCOCC2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O	95731056	WLSSZJWPMNLWIC-RNHFSVANSA-N	492.682	3.381	0	1	JGAF	
Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cncnc4)cc3)[C@H]2C1	95873853	WDCJWRHMHPNYLK-DGWZTRNLSA-N	478.618	3.065	0	1	JGAF	
Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)NC4CCCC4)O[C@H]2CO3)no1	95893237	OWLQYYZEQLHDAT-AAIMPIBUSA-N	496.564	3.065	0	1	JGAF	
CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3oc(-c4ccccc4)nc3C(F)(F)F)cn2)CC1	96286524	RAPUVIVDGFQNGP-UHFFFAOYSA-N	495.483	3.089	0	1	JGAF	
C[C@@H]1O[C@@H](O[C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C[C@H](O)[C@H]1O	135634962	MQSVACYEBUOKAY-QFJXAUAASA-N	464.643	3.303	0	1	JGAF	
Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(O[C@H]4COC[C@@H]4O)ccc3Cl)nnc12	145754151	AFMMVILVJKCKDX-GJZGRUSLSA-N	465.819	3.459	0	1	JGAF	
C[C@H](C/C=C/[C@H](CO)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	169621725	YMJUBWSBLMHBSR-VALOELIUSA-N	464.643	3.223	0	1	JGAF	
C[C@]1(O)CC[C@@H](C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)CC1	169697033	XLIXPJRYIUCZIQ-MRIIFIRVSA-N	470.658	3.145	0	1	JGAF	
CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCN(C)CC5)cc4c23)c1	473117587	ZRGXADNLAFVHCS-UHFFFAOYSA-N	469.545	3.433	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2[nH]c(C)c(C(=O)OC)c2C)N[C@H](C)Cc2cc(Br)c(F)cc21	587795531	YAZKEAKICBYBNF-ZQJOYCHOSA-N	495.345	3.230	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2cn(C)c3ccccc23)c2cc(OC)c(OC)cc2C[C@H](C)N1C	962558040	AINUTRKCKQWBRD-QMTYFTJSSA-N	450.535	3.448	0	1	JGAF	
CC[C@@]1(c2ccccc2OCC(=O)N(C)C)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12	962662656	IUAZWRTYCYIBQL-SVBPBHIXSA-N	461.562	3.454	0	1	JGAF	
Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)CNS(C)(=O)=O)c12	1772623884	CXNSHYHWHGBILO-CQSZACIVSA-N	495.602	3.497	0	1	JGAF	
Cc1oc2c([C@H]3CCN(C)C[C@H]3O)c(O)cc(O)c2c(=O)c1[C@H](O)c1ccccc1Br	1772642324	JGWJQXREZBIKDX-KPFBPEDLSA-N	490.350	3.137	0	1	JGAF	
Cc1ccccc1-n1cc(C(=O)NCc2ccc(C(=O)N[C@@H](CCC(C)C)C(N)=O)cc2)cn1	1857595976	BNVWGKQJYMZHIO-QFIPXVFZSA-N	461.566	3.131	0	1	JGAF	
COCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H](C)O)cc21	1857610910	QSSQQCLECYLTEF-LJQANCHMSA-N	459.546	3.078	0	1	JGAF	
OC[C@@H]1[C@H](O)C[C@@H](NCc2ccccc2Cl)[C@@H]1Cc1ccnc(COc2ccccc2)n1	2356305602	PXFZEYALLZDMLY-CBJLPSGESA-N	453.970	3.399	0	1	JGAF	
CN1CCC(N[C@@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@@]32CCC(=O)NCc2cccnc2)CC1	2356479404	OKCMIWFKSFLJRA-HSWFVFMJSA-N	456.675	3.498	0	1	JGAF	
CC1=C[C@H](CNC(=O)c2ccncc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1	2356838256	NAFXSXCLEQMJDG-GVAUOCQISA-N	476.645	3.363	0	1	JGAF	
COc1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccc(F)c5)n4)CO[C@@H]23)cc1	2356847905	PAKYVDUJZVNLCL-CBPXPLCBSA-N	465.485	3.060	0	1	JGAF	
C(=C/c1ccccc1)\CN1CCN([C@@H](c2nnnn2-c2ccc3c(c2)OCCO3)C2CC2)CC1	72134056	GQCTZPDRDMYTLZ-CIFMFNLYSA-N	458.566	3.216	0	3	JGAF	
CCCCn1c(=O)c2nn(S(=O)(=O)c3ccc4ccccc4c3)cc2n(CCCC)c1=O	1549400	GSFOEHZXGBBQJQ-UHFFFAOYSA-N	454.552	3.350	0	1	JGAF	
CCN1CCC[C@H]1CNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1ccc(F)cc1	4118698	CSYWLVQAURXLAK-TUACAJSNSA-N	453.558	3.353	0	1	JGAF	
NC(=O)Cc1c(Br)n(Cc2ccccc2)c2ccc(OCCCP(=O)(O)O)cc12	13445972	QNTFQZUVYKZICC-UHFFFAOYSA-N	481.283	3.427	0	1	JGAF	
O=c1n(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2n1CCOC2	13447898	AMSRARFLTDCGJP-UHFFFAOYSA-N	452.505	3.451	0	1	JGAF	
CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N[C@H]4CCCC[C@@H]4C)CC3)cc2C[C@@H]1C	15943481	MMDCAOOYCCTGSP-HOIFWPIMSA-N	461.628	3.080	0	1	JGAF	
CC(C)OC(=O)[C@H]1[C@@H](OC(=O)c2ccc(I)cc2)C[C@H]2CC[C@@H]1N2C	26476732	JATPTUHWDHERKN-LTIDMASMSA-N	457.308	3.251	0	1	JGAF	
COc1ccc(-c2nc(C(=O)N3CCN[C@@H](CCO)C3)sc2-c2ccc(OC)cc2)cc1	28218375	XANNQBWBSMQMDH-SFHVURJKSA-N	453.564	3.291	0	1	JGAF	
COc1cccc(-n2c(=O)c3c(n(Cc4c(F)cccc4F)c2=O)CN(Cc2ccncc2)CC3)c1	28863523	CMQULUBHHJNGBL-UHFFFAOYSA-N	490.510	3.288	0	1	JGAF	
COc1ccc(Oc2nc(NCCCN3CCCC3=O)nc(N(CCO)Cc3ccccc3)n2)cc1	82066434	RTKLTVALJMTTJS-UHFFFAOYSA-N	492.580	3.096	0	1	JGAF	
CCCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1	82197568	CBKZBJUQKUEIKX-JWQCQUIFSA-N	479.621	3.294	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1	82199588	CQHIGSAWDCPENX-JOBTZLANSA-N	469.626	3.346	0	1	JGAF	
CCCCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N[C@H](CC)COC)C1	82201173	ZPQFKLJJJOLEBR-LJQANCHMSA-N	499.656	3.388	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)Cc2ccccc2OCc2ccccc2)C1	82219401	AAVFWKBFMYDHCA-HUVFLSCGSA-N	468.594	3.091	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(C(F)(F)F)cc4)c3)nc2n(CC)c1=O	88247884	IQRBGJJLFFGNON-UHFFFAOYSA-N	470.455	3.250	0	1	JGAF	
C/C=C/c1ccc([C@H]2[C@H](CO)N(S(=O)(=O)Cc3ccccc3)C23CN(C(=O)C2CC2)C3)cc1	95663906	WHFWRSGVEBWFOL-GKEOJZAZSA-N	466.603	3.001	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95713111	NICMGLNUNPCMMY-WMANONNTSA-N	459.612	3.015	0	1	JGAF	
COc1ccc(-c2cn(CC[C@@H]3CC[C@@H](NC(=O)Nc4ccc(F)cc4)[C@@H](CO)O3)nn2)cc1	95793603	KRKKQZQOOOXOMI-QZNHQXDQSA-N	469.517	3.213	0	1	JGAF	
Cc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)O)O[C@H]1CO2	95889262	URAYWVCNRSIXCX-PBEJRMEISA-N	453.495	3.494	0	1	JGAF	
O=C(O)CSCc1nc2c(c(=O)[nH]1)[C@H]1[C@H](N3CCCC3)CCCCN1C(=O)N2c1ccccc1	103201384	LVVVUDPVAZWPCX-DYESRHJHSA-N	483.594	3.351	0	1	JGAF	
CCOC(=O)c1ccc(C(=O)NC2=CCCC([C@H](C)Nc3ncnc4c(C(N)=O)cccc34)=C2)cn1	166992821	RBVRSMCCUMHQRB-HNNXBMFYSA-N	486.532	3.135	0	1	JGAF	
COc1cc2c(cc1CO)nc(-c1nccs1)n2-c1cc2nc(N)nc(N)c2cc1Cl	169706537	ATVFRKJIVAFJQN-UHFFFAOYSA-N	453.915	3.411	0	1	JGAF	
O=C1NC[C@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccccc3)n2)N1	169707271	LBTFELJXHTYRKI-QGZVFWFLSA-N	459.428	3.238	0	1	JGAF	
CNC[C@@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(C(F)(F)F)c(F)c1	202125293	KHUJYHUWBNIPAC-QGZVFWFLSA-N	454.472	3.483	0	1	JGAF	
C[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	207686817	OXMOOJYZUSQLNA-FNZWTVRRSA-N	482.584	3.373	0	1	JGAF	in-vitro
O=c1nc(OC[C@@H]2COc3ccccc3O2)cc2n1CCc1cc(OCc3ncco3)ccc1-2	209710953	KOFNUIWUZLHIFS-SFHVURJKSA-N	459.458	3.252	0	1	JGAF	
O=C(C[C@H]1C[C@H](CO)C1)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1	261160603	QURJJYMBLXNGPW-CHDDOINTSA-N	457.615	3.011	0	1	JGAF	
CN1C(=O)C2=C(Nc3ccccc3)NN(Cc3ccc(C(F)(F)F)nc3)[C@H]2N2C1=N[C@@H]1CCC[C@@H]12	653692026	KAKDYTFXVBPNSJ-WWMYMODYSA-N	483.498	3.135	0	1	JGAF	
CCOC(=O)[C@]1(CC2OCCO2)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C	963903911	KXIHHSCTLDAVGR-OSPHWJPCSA-N	463.527	3.153	0	1	JGAF	
Oc1ccc(-n2cc(-c3ccc4cc(OCCOCCN5CCOCC5)ccc4n3)nn2)cc1F	1772577961	GUBLWMMOACBZJA-UHFFFAOYSA-N	479.512	3.055	0	1	JGAF	
COc1ccc(N(CCN2CCNCC2)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1OC	1857615243	UDFQEPYWCYGXKM-UHFFFAOYSA-N	481.593	3.449	0	1	JGAF	
Cc1cccc(CN2CCN(C(=O)[C@H]3OC(C)(C)O[C@@H]3C(=O)Nc3nc4ccccc4s3)CC2)c1	1857743917	ALGBVYSGEGZNHU-VXKWHMMOSA-N	494.617	3.408	0	1	JGAF	
CC=C(CCO)C(=O)OC(C)(C)[C@@]1(Cc2cc[nH]c(=N)c2)Cc2cc3ccc(=O)oc3cc2O1	2356293299	FXXXILWHRJTRFZ-AREMUKBSSA-N	464.518	3.167	0	1	JGAF	
CCC/C=C/c1ccc(CN2[C@@H](C)C(=O)N(Cc3cn(Cc4ccco4)nn3)CCS2(=O)=O)cc1	61923755	PGXUJKBSFTVXKZ-CYXJOQHWSA-N	497.621	3.295	0	3	JGAF	
OC[C@@H]1CN(Cc2ccc(F)cc2)C[C@H](n2cnc3c(NCc4ccc(F)cc4)ncnc32)O1	61926066	IOMSMEPNXWAEDZ-LEWJYISDSA-N	466.492	3.109	0	3	JGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)c3ccco3)C2)c1	785204	QYDSSTMWBJKFIA-FCHUYYIVSA-N	494.544	3.422	0	1	JGAF	
Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccccn4)CC3)c(C(F)(F)F)c21	836912	PCYAAWUZIWAIAL-UHFFFAOYSA-N	450.392	3.116	0	1	JGAF	
COc1cccc2cc(C(=O)[C@H]3C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(Cl)c3)oc12	1902931	WULPJIRUFNYGBL-FCHUYYIVSA-N	496.947	3.379	0	1	JGAF	
O=C(O)CCC/C=C\[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1Cc1cccnc1	3775456	QOGAFDXRUCVFGM-BBNLEYJNSA-N	463.987	3.468	0	1	JGAF	
O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2ncn(CCCCN3CCOCC3)c12	28338482	HVUNHTWEGZXFIG-UHFFFAOYSA-N	451.358	3.151	0	1	JGAF	
CC1(C)Oc2ccc(C(=O)NCCc3ccccc3)cc2[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H]1O	28706679	QMIKLQYFHMZDQR-RPWUZVMVSA-N	498.576	3.350	0	1	JGAF	
CCOC(=O)CNC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1OC	28822216	XMRCHMXHRBOLMG-UHFFFAOYSA-N	459.865	3.376	0	1	JGAF	
CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@](O)(CC(=O)O)C2	33903536	XKVDTEPESVJNPJ-QTLGCAHFSA-N	459.608	3.409	0	1	JGAF	in-vitro
CCOC(=O)c1c(SC)nn2c(=O)n(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nnc12	35245092	FOSWOPRHUHGGOL-UHFFFAOYSA-N	468.244	3.499	0	1	JGAF	
CC1(C)/C=C/N2C(=O)[C@H]3C[C@@]4(O)c5ccccc5N[C@H]4N3C(=O)C2=Cc2c1[nH]c1ccccc21	39035505	CTRNZLRKISVIAG-FNJZIBCKSA-N	452.514	3.396	0	1	JGAF	
COc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Nc2ccc(Cl)cc2)CC1	40411495	ZUVSUDPLFAECAT-OAQYLSRUSA-N	496.011	3.400	0	1	JGAF	
COc1cc(Cc2cnc(N)nc2N)cc(CCC(=O)N2N=Cc3ccccc3[C@@H]2C)c1OC	43015351	VBASTGYHLLRXMI-HNNXBMFYSA-N	460.538	3.119	0	1	JGAF	
O=S1(=O)c2ccc(cc2)Cn2cc[n+](c2)Cc2ccccc2C[n+]2ccn(c2)Cc2ccc1cc2	72106397	GTEDKUVODPMEKH-UHFFFAOYSA-N	482.609	3.204	0	1	JGAF	
CC1(C)O[C@@H]2OC(=O)C=C[C@@]23[C@@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)C(=O)C[C@@H]13	95619882	ZYPFSBYGJYBBBK-BDYVMXCQSA-N	468.502	3.261	0	1	JGAF	endogenous,in-man
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C	95679433	ZMVFIDDWBBZNAJ-JLHGSKIFSA-N	486.638	3.498	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@H](C)N(C)C[C@H]1C	95691656	GLJKQBVQGMWNRJ-IMWIBFENSA-N	453.583	3.304	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1	95699747	ZGQISZBVCMDRCA-JXQFQVJHSA-N	485.625	3.144	0	1	JGAF	
CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95846020	DGSOXKKLHVIDDH-PWSZPPJVSA-N	492.661	3.231	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1	95888362	PIZROLGKRQBPIO-UNWVZKJWSA-N	465.550	3.236	0	1	JGAF	
O=C(Nc1ccc(C2=CCN(C(=O)[C@H]3CCS(=O)(=O)C3)CC2)cc1)N1Cc2ccccc2C1	166401423	YUMZZSHVFNXPOG-QFIPXVFZSA-N	465.575	3.285	0	1	JGAF	
CCc1ccc(C(=O)C(=O)N2[C@H]3CCC[C@H]2[C@@H]2c4c(cc(OC)cc4OC)CCN2C3=O)cc1	169353575	VFIYIAGXMXFOIY-AWRGLXIESA-N	462.546	3.338	0	1	JGAF	
C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@@H]2[C@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255227119	LOHYQIICSUGJLE-XUSCCOJOSA-N	452.676	3.353	0	1	JGAF	
O=C(c1ccc2nc(-c3cccc(-c4ccccc4CO)c3)[nH]c2c1)N1CCN(CCO)CC1	586895052	MUZMILTXQQPLHN-UHFFFAOYSA-N	456.546	3.139	0	1	JGAF	
COc1cc(Br)c([C@@H](N)c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1OC	586976462	UNYPJBPLWDFXPJ-HXUWFJFHSA-N	461.360	3.223	0	1	JGAF	
CCOC(=O)C1=C[C@H]([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(=O)N(C)C1=N	587341989	LBMOMMZIHABJAK-KHOMTPLRSA-N	466.465	3.204	0	1	JGAF	
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587369443	ICKSFKUIZFBRTE-NRFANRHFSA-N	485.537	3.454	0	1	JGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)nn([C@@H]3CCS(=O)(=O)C3)c1N1CCCCC1)O2	587410246	MBWVEQHJHYBFIE-UZLBHIALSA-N	458.584	3.139	0	1	JGAF	
C[C@H](N1CCN(CCO)CC1)[C@@]1(c2cccs2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587616289	ZVXLANTWAOQPGN-WMDMVVLCSA-N	480.586	3.309	0	1	JGAF	
C[C@H](N1CCN(CCO)CC1)[C@@]1(c2cccs2)N[C@H](C)Cc2ccc(F)c(Br)c21	587847569	LMFFKYFNTAQUAD-VVBPWWLESA-N	482.463	3.426	0	1	JGAF	
CCN1CCC[C@@H]1CNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1cccs1	618005483	UNMWYILJYRYZNK-RTOPAQNCSA-N	457.596	3.276	0	1	JGAF	
COc1ccc(-c2noc(C3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)n2)cc1	653751820	ZFONGNRCWARJKC-VWLOTQADSA-N	496.518	3.382	0	1	JGAF	
COC(=O)c1nc(N)sc1[C@@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2c(OC)ccc(OC)c21	963612583	SPAOTSMXLPLELA-RZFZLAGVSA-N	469.563	3.364	0	1	JGAF	
C[C@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(F)cn3)c2)c2cncc(F)c21	1772604568	HBNNQEQWQBWOPB-CYBMUJFWSA-N	451.433	3.070	0	1	JGAF	
NC(=O)C12CC3C[C@@H](C1)C(NC(=O)c1cccc(NS(=O)(=O)c4cc(F)ccc4F)c1)[C@@H](C3)C2	1772636698	UZRQIIXSYHOXBP-AFZNTHLPSA-N	489.544	3.176	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)CC[C@]21NC(=O)N(CC(=O)N(Cc2ccccc2)[C@H](C)C2CC2)C1=O	1857633374	AKKOLAYSRGICKG-CRYYWNKWSA-N	474.561	3.166	0	1	JGAF	
CC[C@@H](O)CNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br	4049063	UGGJNRWCZSLIIQ-RFVSGWPVSA-N	477.355	3.445	0	1	JGAF	
COC(=O)c1ccc([C@H](NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)NCCO)cc1	8021317	DFXMXAPLJSKCGM-RQJDQVMZSA-N	458.486	3.039	0	1	JGAF	
COC(=O)[C@@H](NC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1cccc(OC)c1)C(C)C	8681933	MEKGMWTUZNNHAT-ILWGZMRPSA-N	457.479	3.313	0	1	JGAF	
Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3[nH]nc(N)c3c2)n1	13527770	OHEKCCOBFUNVPU-UHFFFAOYSA-N	487.545	3.206	0	1	JGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)cc2)cc1	13863404	HGCZRPPCNXJXAB-JOCHJYFZSA-N	490.578	3.351	0	1	JGAF	
N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1CC1CC1)Cc1cc(F)c(F)cc1F	13982517	UBCLRDQHUNDJBO-MLGOLLRUSA-N	461.410	3.358	0	1	JGAF	
COc1cc([C@@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3O[C@H]2CO)ccc1O	14442057	ZYWKQKQEAVWKHD-ZCYQVOJMSA-N	464.426	3.459	0	1	JGAF	biogenic
O=C(CN1CCN(CC(=O)[C@@](O)(c2ccccc2)C2CCC2)CC1)[C@@](O)(c1ccccc1)C1CCC1	22940434	ZXXORNUAARXFJM-LOYHVIPDSA-N	490.644	3.118	0	1	JGAF	
COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccco4)CC3)[C@@H]1CO2	26741684	SYULCMQGHBLEEJ-GOANZFJNSA-N	453.539	3.129	0	1	JGAF	
COc1cc(N(C)CCCNC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)c2nc(C(C)(C)C)ccc2c1	28641219	MVMGWDAFJNBSDF-IBGZPJMESA-N	482.585	3.085	0	1	JGAF	
C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)N1CCN(C)CC1)n2C)c1ccccc1	28822399	YORQISSGMDZWMJ-SFHVURJKSA-N	495.591	3.263	0	1	JGAF	
O=C(Nc1ccc(Br)cc1)c1ccc(F)c(S(=O)(=O)NC[C@H]2CCCO2)c1	34860547	AAADWFJEJMYTEM-OAHLLOKOSA-N	457.321	3.298	0	1	JGAF	
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(Br)c3c2)c1F	43208608	HLDIRQFSCNLEAS-UHFFFAOYSA-N	474.287	3.403	0	1	JGAF	
CN1CCc2cc(N3CC[C@H](NS(=O)(=O)/C=C/c4ccc(Cl)s4)C3=O)ccc2C1	66123281	YWIRMALYDJLXPR-MZEUMTGBSA-N	452.001	3.085	0	1	JGAF	
CCc1ccc(Cc2cc3c(cc2Cl)OCCCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1	72114135	ZZEQRJLLJXGUOW-RXFVIIJJSA-N	462.970	3.205	0	1	JGAF	
CCNc1nc(N(C)CCN(C)C(=O)Cc2cc(OC)ccc2OC)nc2cc(OC)c(OC)cc12	82118106	SVNHKZHCKSMPLR-UHFFFAOYSA-N	497.596	3.233	0	1	JGAF	
COc1cc2nc(N3CCN(c4ccccc4)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	82131061	PZLUQVLQEFVRMO-FQEVSTJZSA-N	476.581	3.054	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2cccnc2Oc2ccccc2)C1	82199570	ARPKTKRXWHBZLW-FJIJXJHWSA-N	494.592	3.011	0	1	JGAF	
CCCCC[C@H](C[C@@H](OC(=O)CNC)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O	85596834	IUMXFXGNRIYKSF-ZJSXRUAMSA-N	478.630	3.346	0	1	JGAF	biogenic,in-vitro
COc1ccc(-c2cn(CC[C@H]3CC[C@@H](NC(=O)Nc4ccc(F)cc4)[C@H](CO)O3)nn2)cc1	95666040	KRKKQZQOOOXOMI-XPNTWCBSSA-N	469.517	3.213	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(CC2CCCCC2)C[C@H]1C	95693708	DDFXZAACYDZOLE-KHCICDEESA-N	495.686	3.444	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccc(F)c1)O2	95730534	OYMACNCEHZXLLK-WLCOASNISA-N	455.530	3.246	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1	95900865	YWCZLJIWAJYPHK-MWLAQPAQSA-N	464.562	3.169	0	1	JGAF	
Cc1nc(NC2=NCC3=C2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCCC2)n1	96172439	LMNMECHOPPQQGW-NQIIRXRSSA-N	472.597	3.261	0	1	JGAF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](O)(c3ccccc3)CC2)C1	101441502	QCPLMEBVJKAVGY-SAIGFBBZSA-N	475.511	3.066	0	1	JGAF	
COc1ccc(CN2CCN(c3ccc(CCNC[C@@H](O)c4ccc(O)c(CO)c4)cc3)CC2)cc1	169351212	BQJCFOKTLIWDCH-GDLZYMKVSA-N	491.632	3.081	0	1	JGAF	
CCC[C@@]1(C(=O)OCC)N[C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	169363135	QPLCUYBZYCANQF-PIXQIBFHSA-N	464.518	3.147	0	1	JGAF	
CN(CCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](N1CCC1)CC2)S(=O)(=O)c1cnn(C)c1	202732321	WYFZRBZOSBRJCK-KAYWLYCHSA-N	494.661	3.466	0	1	JGAF	
O=c1nc(OC[C@@H]2COc3ccccc3O2)cc2n1CCc1cc(OC[C@@H]3CCCO3)ccc1-2	209698289	FQPSTUOCRVNDAG-PMACEKPBSA-N	462.502	3.243	0	1	JGAF	
CC(=O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4ccc(F)c4c(=O)n3-c3ccccc3)c12	220501703	JLOBDTCNOFGFPB-SFHVURJKSA-N	457.469	3.440	0	1	JGAF	
COc1cc2c(c(OC)c1O)-c1c(OC)cc(CCc3cccc(O)c3)cc1O[C@@H]2[C@H](O)CO	238748653	LLGSMUULZFUMJU-CJAUYULYSA-N	468.502	3.363	0	1	JGAF	
CCc1nn(C(=O)N(C)C)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O	261184810	XCGFXDCZVZODBT-IBGZPJMESA-N	453.930	3.386	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@@H]2O)N(C(=O)c2c(-c3ccccc3)noc2C)C1	299878668	JNBKMAAXEHPJMS-MBDNFAEBSA-N	469.582	3.470	0	1	JGAF	
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cc2cnc(=N)nc-2n(C)c1=O	584905439	SQOIIWIQKKMCCG-UHFFFAOYSA-N	454.412	3.130	0	1	JGAF	in-vitro
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@H](O)c5cccc(O)c5)[nH]c4c3)cc2)CC1	586894087	ZGUGNPWMBJKXRK-SANMLTNESA-N	485.588	3.392	0	1	JGAF	
Cc1nc2nc(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)[nH]c2cc1Br	586946541	LZZXGRNCHKTFBF-CYBMUJFWSA-N	451.346	3.153	0	1	JGAF	
CCOC(=O)c1cc(C(=O)OCC)n(C[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1	587578972	CBKDTAAJYYKIDC-CPJSRVTESA-N	480.473	3.363	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)C(=O)Nc3ccc(OC)nc3)c(=O)c3ccccc23)c(O)c1	587666164	AZXGDWJKWXKYMN-UHFFFAOYSA-N	487.516	3.298	0	1	JGAF	
C[C@@]1(c2sc(N3CCNCC3)nc2-c2ccccc2)N[C@H](C(=O)O)Cc2cc(F)ccc21	962914142	RUJJMAJYMIXDNJ-YADARESESA-N	452.555	3.221	0	1	JGAF	
CC(=O)[C@H](CS(=O)(=O)c1ccccc1)[C@@]1(C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962971197	HEBWPUQWGMUQDV-AVBTWRTFSA-N	471.909	3.111	0	1	JGAF	
Cc1c(NC(=O)c2cc(CN(C)CCO)cn3cnnc23)cccc1-c1ccc2c(c1)OCCO2	1857553629	WDMCBPXRJVTGDW-UHFFFAOYSA-N	473.533	3.152	0	1	JGAF	
CCNC(=O)c1nc(-c2ccc(OC)c(O)c2)cc2c1nc(O)n2-c1cc(OC)c(OC)c(OC)c1	1857588771	HFYLLOPMAJENSW-UHFFFAOYSA-N	494.504	3.283	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1CC(=O)Nc1cnc(OC)c(F)c1	1857595915	PEVRFQSGYXYXNM-UHFFFAOYSA-N	462.485	3.054	0	1	JGAF	
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCNCCNCC1	1857617176	PURVVUSHSYEWLJ-UHFFFAOYSA-N	488.995	3.438	0	1	JGAF	
FC1(F)CC[C@@H](N=c2nc(-c3cccc(C(F)(F)F)n3)[nH]c(=N[C@H]3Cc4cccnc4C3)[nH]2)C1	1857764941	UUDARVDQIIXFAL-KGLIPLIRSA-N	477.441	3.370	0	1	JGAF	
CC=C(C)C(=O)O[C@H](c1cc(OC)c2c(c1)OCO2)[C@H](C)OC(=O)[C@](C)(O)[C@@H](C)OC(=O)CCC	2356648416	ZNTRAPMOQBZBJU-VLARDLDMSA-N	494.537	3.389	0	1	JGAF	
CC(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]2Cc3c(cc(-c4cccnc4)oc3=O)O[C@@]21C	2356799199	UCUFMEMASFFHAG-SRUGWRHNSA-N	483.561	3.123	0	1	JGAF	
CCCOc1c2c(cc3c1C(=CCN1C=CNC1)C=C(C(=O)OCC)O3)O[C@H](C(C)(C)O)C2	2356813703	BTVLCWJFYZSICM-NRFANRHFSA-N	456.539	3.107	0	1	JGAF	
CCOc1ccc(CCNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cnccn2)cc1	788755	VTRZBGMBCAUDHE-NOZRDPDXSA-N	474.561	3.034	0	1	JGAF	
COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NS(=O)(=O)c4ccc(C)cc4)[C@@H]2C(=O)N3)cc1	33935491	OBTPNRKPWNCFDF-BJKOFHAPSA-N	491.569	3.184	0	1	JGAF	biogenic
Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2cccc(Cl)c2c1=O	38335812	ASIIZNZQUBPOJQ-UHFFFAOYSA-N	462.985	3.457	0	1	JGAF	
O=C(O[C@H]1CN2CCC1CC2)[C@](O)(c1ccccc1)c1cccc(I)c1	40465415	OEZNQVBGZRHLBW-FPOVZHCZSA-N	463.315	3.165	0	1	JGAF	
Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(C(F)(F)F)c2)n1	72124559	TYNGHODBFDMDKR-UHFFFAOYSA-N	470.459	3.236	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2ccncc2)C[C@H]1C	95687790	XGJDEMLFYZDHTE-NXMSCROESA-N	454.571	3.046	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1cncnc1)[C@@H](C)CO2	95691868	XOGLRDBIQQOPTC-AXHZCLLHSA-N	483.613	3.221	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(OC)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95716132	SCWUVFNDIDQAIG-IUKKYPGJSA-N	484.597	3.029	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccccc1	95754715	XOJYTORVKQZDSJ-OUDXUNEISA-N	479.621	3.316	0	1	JGAF	
CN1c2ccc(Br)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2F)[C@@H]1CO	95878217	UXAQNDWJUKQTIH-XVGQJIODSA-N	455.349	3.151	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95892272	ZFHJCXHZQGMPIN-BUKVSMQUSA-N	487.503	3.124	0	1	JGAF	
Cc1cc(COc2ccc(S(=O)(=O)N[C@H]3CCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	143258921	PRUBEBCKVHQBST-GMAHTHKFSA-N	469.563	3.465	0	1	JGAF	
CCNC(=O)Nc1nc2cc(-c3cncc(OCCN(C)C)c3)c(OC[C@H]3CCOC3)nc2s1	169340138	VGKPMCOBORDTPY-HNNXBMFYSA-N	486.598	3.250	0	1	JGAF	
CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NC1(C(=O)O)CCC1	210447216	YRTBCUYEEWAYIN-UHFFFAOYSA-N	461.515	3.083	0	1	JGAF	
COc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1ncc2ccnc(NCC(C)(C)OC)c2n1	224120747	DYHJTYSOEYALHE-UHFFFAOYSA-N	479.585	3.002	0	1	JGAF	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C=C[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1	253671916	NDNKRBKOMOBGDC-WTGUXPOUSA-N	486.538	3.222	0	1	JGAF	
CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	586938614	WWJINEXIYHCCHY-GOSISDBHSA-N	496.680	3.203	0	1	JGAF	
O=S(=O)(c1ccc2nc(-c3nc(Br)sc3C3CC3)[nH]c2c1)N1CCOCC1	587011778	COKFQXOGVQRWDU-UHFFFAOYSA-N	469.386	3.347	0	1	JGAF	
CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@@]12CC(=O)c1cc(C)cc(N)c1O2	587384218	YVHDHRAUXACTRF-LHSJRXKWSA-N	454.470	3.347	0	1	JGAF	
COc1cc2c3c(c1)O[C@](c1ccc(Br)cc1)([C@@H](C)NC(=O)CCC(=O)O)[C@@H](C2)C3=O	587420608	YJMVJTXSWZPIOI-PPQMZZLJSA-N	488.334	3.470	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)[C@H](C)N3CCOCC3)c(=O)c3ccccc23)cc1OCC	587669717	MVKYDLVYFFZRHL-KRWDZBQOSA-N	451.523	3.222	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)CN3CCN4CCC[C@H]4C3)c(=O)c3ccccc23)cc1OCC	587670199	QAIJRLUWRGGOFC-FQEVSTJZSA-N	476.577	3.281	0	1	JGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4cn(-c5ccc(C)cc5)nn4)CC3)cc21	1857631202	PLWOCJUMOKXDLC-UHFFFAOYSA-N	490.539	3.070	0	1	JGAF	
CCO[P@](=O)(CCCCCCNC(=S)SC[C@H](NC(C)=O)C(=O)O)c1ccccc1	1857766727	LBFBHUDXFCCPNY-XDBZFTIUSA-N	474.585	3.384	0	1	JGAF	
COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@H]2CCCN2C(=O)[C@@]1(O)C3=O	2356498282	PKXCLEPXRNTYPU-NUANOYTQSA-N	477.561	3.342	0	1	JGAF	
CC(C)c1c2c(c(OC3CCCC3)c3c(=O)cc([C@@H](O)CCNC(=N)N)oc13)C[C@@H](C(C)(C)O)O2	2356745974	JYXAZLIHOOJMAV-LPHOPBHVSA-N	487.597	3.219	0	1	JGAF	
O=C(NC[C@@H]1CCCO1)C1=CC2=N[C@H](c3ccc(Br)cc3)C[C@H](C(F)(F)F)N2N1	100526040	GFXQGIZSAJIWBO-OFQRWUPVSA-N	473.293	3.223	0	3	JGAF	
O=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)c1ccco1	198920363	LVSGVTDCOXVAKV-VXKWHMMOSA-N	494.979	3.019	0	3	JGAF	
O=C(NCCc1ccccc1F)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1	791322	MAYIMJUDTNZHFM-OFNKIYASSA-N	454.546	3.155	0	1	JGAF	
Cc1cc(=O)n2nc(N3CCC[C@H]3C(=O)Nc3c(F)cc(F)cc3Br)sc2n1	8933824	DPZZYHWHRCZBEE-LBPRGKRZSA-N	470.299	3.108	0	1	JGAF	
COc1cc(OC)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3cc(OC)ccc32)c1	13561020	QTZAGXZFDQCJKV-VPUSJEBWSA-N	492.528	3.054	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCc3cccc(NS(=O)(=O)c4ccc(F)cc4)c32)cc1	40764296	SDEFBLQPTUNCQL-UHFFFAOYSA-N	462.524	3.387	0	1	JGAF	
COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@@H]2c2ccc(C(F)(F)F)cc2)cc1	45254902	DWJWXWBJERBHCG-GOSISDBHSA-N	457.474	3.200	0	1	JGAF	
CN(c1ccc([C@](O)(c2cccn2CCO)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1	84605394	WQCIALMIQSFUQE-FQEVSTJZSA-N	454.470	3.104	0	1	JGAF	
O=C(N[C@H]1CCC[C@H](C(=O)N2CCC(N3CCOCC3)CC2)C1)NC12CC3CC(CC(C3)C1)C2	84758404	UUFHVENEHOFQFE-VTZSGNMKSA-N	472.674	3.136	0	1	JGAF	
O=S(=O)(C1CCOCC1)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CC1	95583303	RTWYDZWHIWBFNE-UHFFFAOYSA-N	468.579	3.044	0	1	JGAF	
Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@H]1CO	95675727	HMAQNEDPCLDOSX-QGTPRVQTSA-N	483.352	3.111	0	1	JGAF	
CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)CCC)cc2OC[C@@H]1C	95680619	UKEAFYTVWYISJO-NPPFBWRTSA-N	476.618	3.351	0	1	JGAF	
NC(=O)[C@]12CC3C[C@@H](C1)[C@@H](OC(=O)N1CC[C@@H](Nc4cccc(C(F)(F)F)n4)C1)[C@H](C3)C2	101371314	ZQNGHWKIWRZPIR-YTGSDNIFSA-N	452.477	3.403	0	1	JGAF	
NC(=O)C12CC3C[C@H](C1)C(OC(=O)N1CC[C@@H](Nc4cccc(C(F)(F)F)n4)C1)[C@H](C3)C2	101371320	ZQNGHWKIWRZPIR-HOVLQIRQSA-N	452.477	3.403	0	1	JGAF	
Cn1cc(S(=O)(=O)NCCOc2cccc([C@@H](CN)Cc3cccc(C(F)(F)F)c3)c2)cn1	114258901	RCAWJWRNXYTGTP-GOSISDBHSA-N	482.528	3.081	0	1	JGAF	
O=C(NNC(=O)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1)c1ccccc1	140919712	FYAAHSKZRXRUSO-UHFFFAOYSA-N	488.363	3.002	0	1	JGAF	
C[C@H](Oc1cc(C(=O)N[C@@H](C(=O)N2CCC23COC3)C(C)(C)C)ncc1C1CC1)C(F)(F)F	146659507	UDSRIIFBWPGGCF-UGSOOPFHSA-N	469.504	3.434	0	1	JGAF	
CCOC(=O)[C@H]1C(CC)=Nc2ccccc2N=C1NC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O	169689403	QECDOTAGMRBKOP-MRUHUIDDSA-N	466.538	3.074	0	1	JGAF	
CN(C(=O)c1nn(C)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1)C1CCCC1	169701669	NOUYYQHPYDFIER-UHFFFAOYSA-N	460.542	3.493	0	1	JGAF	
C[C@]12CC[C@H](OS(=O)(=O)O)C[C@H]1CC[C@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O	255214500	HAXKWAFMTWSKKD-FZNFPIBRSA-N	482.595	3.040	0	1	JGAF	
CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	299877971	IDOORJDZQLOLGS-ZLWDCAQUSA-N	471.506	3.448	0	1	JGAF	
COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H](C)CO)cc1OC	299885912	WHHHWRKLFRHXRJ-WRWLIDTKSA-N	483.005	3.034	0	1	JGAF	
CCOc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(Br)c1OCC(N)=O	587413774	QCWHCLAPAFCCOJ-XCLFUZPHSA-N	462.296	3.209	0	1	JGAF	
COC(=O)c1c(C)[nH]c(C(=O)C[C@@]2(C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587789094	BXYNDQCEBIWYNU-ZQJOYCHOSA-N	495.345	3.495	0	1	JGAF	
CCOc1ccccc1S(=O)(=O)N1CC2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12	587838621	CQXOWQJZLWKPSN-CYBMUJFWSA-N	469.376	3.421	0	1	JGAF	
COC(=O)[C@@]1(c2nc(N)sc2Br)N[C@@H](C)Cc2ccc(F)c(Br)c21	587854871	UIXFLTJZJCVZEV-WDDATRMLSA-N	479.169	3.340	0	1	JGAF	
O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](C(=O)O)(c2ccc(Br)s2)N1	962983766	ZSXDTJDTMKYWAA-ANRSDYALSA-N	452.660	3.369	0	1	JGAF	
CN[C@@H](C)C(=O)Nc1cc(-c2cccc3nc(C)c(C)n23)cc(NC(=O)c2cc3c(cn2)COC3)n1	1772618842	GTPMMBWSPNDKSG-HNNXBMFYSA-N	485.548	3.237	0	1	JGAF	
O=S(=O)(NC1CCN(CCOc2ccccc2I)CC1)c1ccccc1	1857762919	LLBLTTFXFFNIKP-UHFFFAOYSA-N	486.375	3.113	0	1	JGAF	
CC(C=CC=CC=CC=C(C)C(=O)N[C@H](CC(N)=O)C(=O)O)=C[C@@H]1N=C(C=Cc2ccc[nH]2)O[C@H]1C	2356691121	YCNMXONAOSPSEX-ACIOBRDBSA-N	492.576	3.220	0	1	JGAF	
O=C(NCCCn1ccnc1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1	3629406	ZLHPOPUXCJNXOS-UHFFFAOYSA-N	458.400	3.160	0	1	JGAF	
O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1	4239123	RZWOQFIVUMEVBJ-UHFFFAOYSA-N	453.424	3.156	0	1	JGAF	
CC[C@@H](C)CNC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	13737037	WRUSVHHLDNFGDB-OOWPADAASA-N	450.620	3.484	0	1	JGAF	
CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)C[C@H](CC(=O)O)C(=O)N(CCc1ccccc1)C2	26495515	RUFGUKZOARQZPD-AREMUKBSSA-N	491.632	3.367	0	1	JGAF	
O=C(NCc1cncs1)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1	29039005	LFMGOGFQQXQENP-UHFFFAOYSA-N	469.386	3.101	0	1	JGAF	
CC(C)=CC[C@]12Oc3cc4c(c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12)C[C@H](C(C)(C)O)O4	71317874	TXDONVUXISPTKQ-UKDVSSAZSA-N	454.475	3.080	0	1	JGAF	in-vitro
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)CC1CC1)[C@H](C)CO2	95687854	SJRODTJZHRRMAR-GSHUGGBRSA-N	459.587	3.168	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)c2ccccc2)C[C@H]1C	95688358	GLPQOGXKNQYMAV-GGUMNFRJSA-N	467.566	3.291	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C)CC31CCN(C(=O)c2ccc3c(c2)OCO3)CC1	95796366	IHWMEUKCKGKLIQ-OAQYLSRUSA-N	477.561	3.068	0	1	JGAF	
Cc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)O)O[C@@H]1CO2	95889265	URAYWVCNRSIXCX-OZOXKJRCSA-N	453.495	3.494	0	1	JGAF	
CC(/C=C/C(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](C)C[C@@H](C)C[C@@]1(C)O[C@H]1C)=C\[C@@H](CO)CCO	95919111	AOHWBVWZGFQODA-ASJXZJIKSA-N	450.572	3.103	0	1	JGAF	biogenic,in-vitro
C[C@@]12NC(=O)[C@H](C[C@@]13C(=O)N(Cc1ccccc1)c1ccccc13)n1c2nc2ccccc2c1=O	101584902	HHZIDFWFWCJSGM-QLCOJLISSA-N	462.509	3.171	0	1	JGAF	
Cc1ccc(C)c(S(=O)(=O)NC2CCC3(CC2)NC(=O)N(CCOc2ccc(F)cc2)C3=O)c1	103167279	DBMQZONBLOCUMS-UHFFFAOYSA-N	489.569	3.033	0	1	JGAF	
Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2ccnc(N3C[C@H](C)N[C@@H](C)C3)c2)cc1	117327190	MATZARIBUNIWAK-HOTGVXAUSA-N	454.600	3.086	0	1	JGAF	
O=C(CC[C@@H](NC(=O)c1ccccc1)C(=O)O)NCCC1CCN(Cc2ccccc2)CC1	142251606	APDPXKPLRPNYCX-HSZRJFAPSA-N	451.567	3.068	0	1	JGAF	
Cn1c(=O)n(CC(C)(C)C)c2ccc([C@H]3CCC(C)(C)[C@@H](NC(=O)CCn4cncn4)C3)nc21	145253727	DZSHFSKDHKEPOI-PXNSSMCTSA-N	467.618	3.241	0	1	JGAF	
Cn1nc(C(C)(C)C)cc1NC(=O)[C@@H]1CCCN1C(=O)Nc1cn(C(N)=O)c2ccccc12	148138243	QQTGYMMWWFMHHD-KRWDZBQOSA-N	451.531	3.234	0	1	JGAF	
Cc1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F	204948210	ULLMSRMSGPWBDE-QGZVFWFLSA-N	483.516	3.267	0	1	JGAF	
CC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1cc(N2CCC(C(N)=O)CC2)nc2ccc(OC)cc12	299867534	YELDSYUGCCDGHO-QAIVSWIWSA-N	452.599	3.099	0	1	JGAF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(O)c(OC)c1	299874211	AZJUYVQOURLJLL-WBVCSIPVSA-N	459.495	3.426	0	1	JGAF	
O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F	299882357	PNSMHVNOVZGEBW-NSHGMRRFSA-N	474.330	3.465	0	1	JGAF	
O=S(=O)(NCc1nc2cc(Br)cc(Cl)c2[nH]1)c1ccc2c(c1)OCCO2	586942656	YPIFDGFJSRHEJT-UHFFFAOYSA-N	458.721	3.229	0	1	JGAF	
Cc1ccc(-n2ccnc2SCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c(C)c1	586966084	DGKOYNKTKKYOHG-UHFFFAOYSA-N	490.633	3.408	0	1	JGAF	
COc1cc(N)c(I)cc1-c1nc2cc(I)cnc2[nH]1	587178474	CTVRKVOGMNJATO-UHFFFAOYSA-N	492.058	3.425	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c2c1	587207779	VQXXQFCXVGVGJP-LJQANCHMSA-N	474.539	3.036	0	1	JGAF	
Cc1nn(CCS(C)(=O)=O)c(C)c1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587847673	GSMKZAYTDSNCQH-WLRWDXFRSA-N	458.397	3.244	0	1	JGAF	
COc1cc(OC)nc([C@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)n1	963066091	LPLTXUVJIIKDCE-PNLZDCPESA-N	498.536	3.062	0	1	JGAF	
O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@H](c2cccc3[nH]nc(I)c23)N1	963237208	WZKGIABXTUOVQZ-WMZOPIPTSA-N	470.270	3.404	0	1	JGAF	
CCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(I)c3)cc2)C1=O	1772580707	YKCYDXIJRFFAQC-UHFFFAOYSA-N	472.304	3.321	0	1	JGAF	
CN1CCN(c2ccccc2CNC(=O)c2ccc(F)c(NC(=O)c3cnc4ccccn34)c2)CC1	1772593959	WINHBLFFLLUAFT-UHFFFAOYSA-N	486.551	3.408	0	1	JGAF	
O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc[nH]c12	1857570422	ZFHQLTFHZHQXAS-BCTJHDQDSA-N	485.584	3.236	0	1	JGAF	
CS(=O)(=O)c1ccc(F)cc1CNc1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1	1857584887	XYXJGUFWOMYBSK-UHFFFAOYSA-N	480.569	3.189	0	1	JGAF	
CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(OC)c2)c1F	1857589528	DLGBOWKOIPAXPY-GOSISDBHSA-N	459.518	3.349	0	1	JGAF	
C[C@@H](C(=O)NCCCOc1ccc(S(N)(=O)=O)cc1)c1cccc(C(=O)c2ccccc2)c1	1857760948	LCMKFYRXIFBJTQ-GOSISDBHSA-N	466.559	3.254	0	1	JGAF	
COc1cc2c(c(O)c1CO[C@H](C)c1c(OC)cc3c(c1O)C(=O)CC[C@@H]3O)C(=O)CC[C@@H]2O	2356490860	YCCGLTFTIMXHAZ-RLCCDNCMSA-N	472.490	3.413	0	1	JGAF	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)cc1OC	4080754	YFPTUSJKPFFGBS-CGAKAAFGSA-N	469.582	3.385	0	1	JGAF	
C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)CCCc1cccs1	13473190	KVILLVKMWVCGRM-IUOOXIPFSA-N	470.599	3.028	0	1	JGAF	
COC[C@H](C)Oc1nc(N2CCCCC2)c2nc(O[C@@H](C)COC)nc(N3CCCCC3)c2n1	13583355	OOKAJLKHXSMCRR-ROUUACIJSA-N	474.606	3.228	0	1	JGAF	
COC(=O)c1c(C(=O)OC)c(C(C)C)n(CC[C@@H]2C[C@@H](O)CC(=O)O2)c1-c1ccc(F)cc1	13861020	UVRRDSHLWNNMFF-IAGOWNOFSA-N	461.486	3.447	0	1	JGAF	
CN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OCCCCN4C(=O)c5ccccc5C4=O)ccc(c23)C1	14947228	RPKAOXHGWGZHMZ-AMAALNMCSA-N	474.557	3.297	0	1	JGAF	
CC(C)(C)CC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2cccc(F)c2)c1=O	25427957	RHZXKSWMJHKLSM-CVEARBPZSA-N	461.559	3.170	0	1	JGAF	biogenic
COc1cccc(CCNc2nc(N3CCC[C@@H](C(N)=O)C3)nc3cc(OC)c(OC)cc23)c1	38453481	TXVJZXYKNDUTRR-QGZVFWFLSA-N	465.554	3.012	0	1	JGAF	
COc1ccc(-c2nc3cnc(NCc4ccc(F)c(Cl)c4)nc3n(CCNC(C)=O)c2=O)cc1	40953864	YGYDDUATNWKRHV-UHFFFAOYSA-N	496.930	3.403	0	1	JGAF	
NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@@H](Nc4cccc(C(F)(F)F)n4)C1)[C@H](C3)C2	64513268	ZQNGHWKIWRZPIR-XZVKPWBSSA-N	452.477	3.403	0	1	JGAF	
CC(C)S(=O)(=O)N1CCN(c2cnn(-c3cc(F)cc(Cl)c3)c(=O)c2OC2CCCC2)CC1	66074202	ICGWQYPBWJLEEE-UHFFFAOYSA-N	499.008	3.207	0	1	JGAF	
COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(c32)O[C@H](c2cc(O)c(OC)c(O)c2)[C@@H](O)C4)ccc1O	66104668	GWDMTADRTCKKKV-ZXWJAXLNSA-N	496.468	3.004	0	1	JGAF	
CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](C)NC(=O)C(c1ccccc1)c1ccccc1	82065682	NSBKHVRTPKDNFQ-SKGSIYHRSA-N	456.608	3.412	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1	82213269	XTQOXWPNLKWLSS-OPEMAFOOSA-N	482.625	3.097	0	1	JGAF	
CCCCNC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)CNC(=O)OCc1ccccc1	82214009	XURLIMMHTOMVKR-BJKOFHAPSA-N	497.592	3.024	0	1	JGAF	
COCCOc1cnc2ccc(Cn3nnc4ccn(-c5cc(F)cc(F)c5)c(=O)c43)cc2c1	84758050	XWYFHGITNSOOBZ-UHFFFAOYSA-N	463.444	3.482	0	1	JGAF	
CC(C)(O)C1CCN(Cc2ccc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1	95577691	YEOXTSXBPMKEQR-UHFFFAOYSA-N	487.608	3.388	0	1	JGAF	in-vitro
O=C(NCCCC1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1	95593811	ALNBEEWFQUYNMP-UHFFFAOYSA-N	461.488	3.378	0	1	JGAF	
CCCC(=O)N1CC2(CCN(C(=O)C3CC3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	95666325	INNHGWCIQXTIOE-OAQYLSRUSA-N	453.583	3.133	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN[C@H](C)CO3)cc1	95690732	PJDHXRQRCWLMLV-YGKZAACZSA-N	470.570	3.433	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(/C=C/c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95711111	YVQHZTJPCFDKRP-YIWALVRKSA-N	486.634	3.494	0	1	JGAF	
CCCN1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1Cc2ccccc2C1	95879171	YLDOSWSDIIGDTA-QAPZTRRTSA-N	473.617	3.073	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccc(Cl)cc1	95887801	VYCGBAYEGCCJIH-ZQRMPTRQSA-N	494.966	3.434	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NC3CCCCC3)O[C@H]1CO2	95892386	YLBMIRYNDDAMJN-UZKOGDIHSA-N	472.586	3.048	0	1	JGAF	
CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1	95899234	VKCFDPYGFDYBIC-GLDPYIMESA-N	484.609	3.428	0	1	JGAF	
CCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@@H](CO)O1	95903130	KFOACEMMMUKWEO-SSTRHAATSA-N	457.502	3.380	0	1	JGAF	
O[C@](CSC(=S)N1CCN(c2cccc(F)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F	103264766	ZFLSASLDEMKXGY-QFIPXVFZSA-N	493.580	3.424	0	1	JGAF	
CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)c(OCC(=O)O)c3)[C@@H](C)C2)cc1	115250196	JNDJOXNHCLOHIB-INIZCTEOSA-N	482.986	3.490	0	1	JGAF	
O=C1CC[C@@H](N2Cc3cc(CNC(=O)Nc4c(Cl)cccc4Cl)ccc3C2=O)C(=O)N1	116083944	AAOMGRBYWFVYQE-MRXNPFEDSA-N	461.305	3.076	0	1	JGAF	
C#CCN(Cc1cccc(Br)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	142499590	GXKGIDYHTAYJJJ-NRFANRHFSA-N	461.310	3.342	0	1	JGAF	
CCCO[P@](=O)(OC[C@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)OCC(Cl)(Cl)Cl	169301427	CPCUFRDNXBFDSB-YQBQAZDWSA-N	477.665	3.237	0	1	JGAF	
COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCC[C@H](C)CO)=N2)n1	169699098	XBNTWFLMQYYPHV-VBKZILBWSA-N	480.544	3.161	0	1	JGAF	
CCOC(=O)C1=C([Si](C)(C)C)c2ccccc2N(S(=O)(=O)C(F)(F)F)[C@H]1C(=O)OCC	195260511	HHTJYDSDDYSLIB-OAHLLOKOSA-N	479.549	3.482	0	1	JGAF	
C[C@H](C(N)=O)c1ccccc1CCc1nc(Nc2cnn(C3CCNCC3)c2)ncc1Cl	211023356	FYMHFFRHIPSDGQ-HNNXBMFYSA-N	453.978	3.369	0	1	JGAF	
COc1cc(OC)cc(N(CCN2C[C@@H]3C[C@H]2CN3)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	219329700	NEHXATHNSBBFDN-UGKGYDQZSA-N	485.592	3.232	0	1	JGAF	
NC(=O)c1nc(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)nc(N2CCOCC2)n1	221211703	QXYZVVJFACMMAE-UHFFFAOYSA-N	461.400	3.165	0	1	JGAF	
COc1cnc2ccc(=O)n(CCN3CCC(NC(=S)Nc4ccc(C)cc4)CC3)c2c1	299829470	KUIGMMIWUABSPI-UHFFFAOYSA-N	451.596	3.165	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)/C=C/c2ccccc2OCC)C1	299880839	MYWCDGYQOUFUJN-CFOCQLJNSA-N	460.615	3.408	0	1	JGAF	
Cc1cnc2[nH]c(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc2c1	586942696	HCWPQKJCHXRWPT-UHFFFAOYSA-N	474.178	3.312	0	1	JGAF	
COc1cc(Br)c([C@H](N)c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)cc1OC	586976533	VTOLMHRHDOPNHH-IBGZPJMESA-N	472.343	3.146	0	1	JGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc3c(c2[nH]1)CCCC3	587045772	OPJXHYSWYNEYNF-FVLCUVFVSA-N	498.697	3.454	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2c(C)nn(C)c2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587342869	QFABPWUBLMSDEO-RCZVLFRGSA-N	466.465	3.268	0	1	JGAF	
COc1cc2ncnc(-n3[nH]c(-c4ccccn4)nc3=N)c2cc1OCCN(C(C)C)C(C)C	653689440	SMKIYQJARBFROF-UHFFFAOYSA-N	462.558	3.191	0	1	JGAF	
COc1cc2c(cc1OC)[C@H](c1c(N3CCSCC3)nc3ccccn3c1=O)N(C)[C@H](C)C2	962643488	XIGVOIYJJNIMKY-WAIKUNEKSA-N	466.607	3.231	0	1	JGAF	
COc1ccc([C@]2(CCC3OCCCO3)NCCc3ccc(C(=O)N(C)C)cc32)cc1OC	962920384	ASRAUWVNLLIIBM-SANMLTNESA-N	454.567	3.338	0	1	JGAF	
N[C@@H](CC(=O)N1CC[C@H]2[C@@H](CCc3nnc(C(F)(F)F)n32)C1)Cc1cc(F)c(F)cc1F	1772600101	LCCNKZPGMKJBKG-IETSOEAISA-N	461.410	3.010	0	1	JGAF	
CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3c[nH]nc13)c1nc(OC)ccc1O2	1857559679	NNBCGIWZNXPJAQ-KRWDZBQOSA-N	465.510	3.211	0	1	JGAF	
C[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O	1857565008	FHOYBWZZOVUMMB-PMVMPFDFSA-N	459.631	3.000	0	1	JGAF	
O=C(Cc1ccccc1)Nc1nnc(CCCCn2cc(C(=O)NCc3ccccc3)nn2)s1	1857568574	PYYGSHPKPLPMTQ-UHFFFAOYSA-N	475.578	3.264	0	1	JGAF	
Cc1ccc(-c2cn(Cc3ccccc3Br)nn2)cc1C(=O)NCCN1CCOCC1	1857586099	VUSSSGYZNNXHCQ-UHFFFAOYSA-N	484.398	3.126	0	1	JGAF	
COC(=O)C1=C(CN2CCC(F)(F)C2)NC(c2nccs2)=N[C@]1(C)c1ccc(F)cc1	1857596776	PIJUQUXLWLHSDC-HXUWFJFHSA-N	450.486	3.316	0	1	JGAF	
C[C@@H]1O[C@H](OCCCCCCC[C@H](O)CC(=O)O)[C@@H](O)C[C@@H]1OC(=O)c1c[nH]c2ccccc12	2356345010	IHRBCDQOWOHXDO-XMBOIGKCSA-N	477.554	3.382	0	1	JGAF	
CCC=CCC=CCC=CC=CC=C[C@H](SC[C@@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O	2356564046	RWLDHKGRPLNPBN-FSSWDIPSSA-N	494.654	3.203	0	1	JGAF	
O=C1CCCN1CCCN[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21	2492390	CPJCEKIYTYJZBI-JOCHJYFZSA-N	455.599	3.288	0	1	JGAF	
COc1ccc([C@@H]2Cc3cc(C(F)(F)F)ccc3N(CCN(C)C)C(=O)[C@@H]2NC(C)=O)cc1	3784695	KQWDEXVRQBKHCE-RBBKRZOGSA-N	463.500	3.453	0	1	JGAF	
O=C(NCCO)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccc(Oc2ccccc2)c1	4500210	NUAXRGXQMOFBKA-RPBOFIJWSA-N	460.530	3.387	0	1	JGAF	
CCN1CCC[C@@H]1CNC(=O)C1CCN(C(=O)c2c(C)nn(-c3ccccc3)c2-n2cccc2)CC1	8933668	USQWWUWWSLYURE-XMMPIXPASA-N	488.636	3.424	0	1	JGAF	
COC(=O)[C@@]1(Cc2ccccc2)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21	12498348	GRSNZIXTAIBHDL-RTAAPDIRSA-N	498.535	3.328	0	1	JGAF	
O=C(Nc1ccc(CCO)cc1)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1	13440644	XAAGNWBZWQMGMG-UHFFFAOYSA-N	473.982	3.129	0	1	JGAF	
CCCN(CCCCN1C(=O)c2ccccc2S1(=O)=O)[C@@H]1COc2cccc(OC)c2C1	13737078	YPAYGSNPZFENEG-SFHVURJKSA-N	458.580	3.336	0	1	JGAF	
CO[C@@H]1COC(=O)CCC[C@@H](C)[C@H](OC)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C	33943505	SRKHWRSPVMPYFM-UMEIKEMRSA-N	489.609	3.233	0	1	JGAF	
CC(=O)Oc1cc(C)c2c(c1C=O)Oc1c(c(C)c(OC(C)=O)c3c1[C@@H](OC(C)=O)OC3=O)OC2=O	36378479	AMUZVIGDLQHHOR-DEOSSOPVSA-N	498.396	3.024	0	1	JGAF	biogenic
O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1sc2c(c1C(=O)NCC1CNC1)CCCC2	64549322	JUKXQIFLENKRNY-UHFFFAOYSA-N	495.571	3.309	0	1	JGAF	
COc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1-c1nnc2ncccn12	72181397	GEKAYAXQESHIFI-KRWDZBQOSA-N	476.468	3.067	0	1	JGAF	
CC(=O)N1CCN(c2ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c(-c3ccco3)n2)CC1	82142938	FLDWHSFAWFBOCS-UHFFFAOYSA-N	473.455	3.354	0	1	JGAF	
COc1ccc(CCN(C)c2ncc(C(=O)N3CCOCC3)c(-c3ccccc3F)n2)cc1OC	82151066	VYBVWNLEGLGHEV-UHFFFAOYSA-N	480.540	3.451	0	1	JGAF	
CSCCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1	82220386	WXARLXVBUUYVRF-DHIUTWEWSA-N	489.682	3.194	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)[C@@H]1CCCN1C	95661024	PIMBJQHAALXIRA-ITCWORFJSA-N	493.648	3.264	0	1	JGAF	
COC(=O)[C@H]1[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccc1OC	95666502	RRVWZTXWIOIAKF-MMTHZHQFSA-N	464.562	3.151	0	1	JGAF	
Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@@H]1CO	95675733	HMAQNEDPCLDOSX-BMGDILEWSA-N	483.352	3.111	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(C)=O)CC31CCN(Cc2nccs2)CC1	95796003	LMVHAAUCOSRICV-FQEVSTJZSA-N	454.596	3.073	0	1	JGAF	
O=C(Nc1ccnn1-c1cccc(F)c1)N1CCn2c(c(O)n([C@H]3C[C@@H]3c3ccccc3)c2=O)C1	169725003	BPMYUMVMMXCEIA-UXHICEINSA-N	474.496	3.457	0	1	JGAF	
c1ccc(-c2cc(CNc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCNCC4)n3)on2)cc1	203005950	DWBNWYQNNYVOJO-UHFFFAOYSA-N	457.542	3.497	0	1	JGAF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(S(=O)(=O)c2cccc(Cl)c2)CC1	219337091	RTFTWEZIQMHFQY-UHFFFAOYSA-N	498.996	3.473	0	1	JGAF	
C[C@H]1O[C@@H](c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnn2C)C[C@@H](N)[C@]1(C)O	221398442	XWKYJYQWDZMVLP-QHCIZFMYSA-N	463.510	3.002	0	1	JGAF	
COc1cccc(CCNC(=O)[C@@H](c2cn[nH]c2)N2CCN(c3ccc(Cl)cc3)CC2)c1	230565532	KTNMNALZTDTBQA-HSZRJFAPSA-N	453.974	3.294	0	1	JGAF	
Cc1cc(Cl)cc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c12	586956805	JHTXZHBFHVVMCC-UHFFFAOYSA-N	458.927	3.466	0	1	JGAF	
O=S(=O)(c1ccc2nc(-c3cccc(OCn4cc(Cl)cn4)c3)[nH]c2c1)N1CCOCC1	587082537	RQWPBQOLCGRKTB-UHFFFAOYSA-N	473.942	3.137	0	1	JGAF	
Cc1nn(CC(=O)OC(C)C)c(C)c1[C@@H]1N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21	962624307	BJHLUFNEZHZVTG-VQIMIIECSA-N	455.433	3.038	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@H]1c1ccc(C(N)=O)s1	963074833	PTDBMEOKGCZZNJ-QYWGDWMGSA-N	485.562	3.415	0	1	JGAF	
CC(C)n1cnc2cnc(NC(=O)N3CCCc4cc(CN5CCCC5=O)c(C=O)nc43)cc21	1772583245	YZSKKUJHIVHDJN-UHFFFAOYSA-N	461.526	3.327	0	1	JGAF	
O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@@H](NCc1cncnc1)CC3	1772609392	JZXPTGNWCYETML-IBGZPJMESA-N	454.559	3.492	0	1	JGAF	
CN1C(=O)S/C(=C\c2cc(OCc3cnc(S)nc3)c(O)cc2Br)C1=O	1857565520	XCQUHARIBKJJTG-DXNYSGJVSA-N	454.327	3.479	0	1	JGAF	
O=S(=O)(c1cccnc1)N1CCN(c2nccc(Oc3cc(Cl)cc(Cl)c3)n2)CC1	1857747988	PTANBQIADCEXCB-UHFFFAOYSA-N	466.350	3.482	0	1	JGAF	
COc1ccc2c([C@]3(O)O[C@H](C=C(C)C)N4C(=O)[C@H]5CCCN5C(=O)[C@@H]43)cn(CC=C(C)C)c2c1	2356734885	CNPIKMVOSOTLMX-GZJGYMOFSA-N	479.577	3.286	0	1	JGAF	
O=S(=O)(NC[C@@H](c1cccnc1)N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1	22784465	KHDYAXVQLGMFHT-DEOSSOPVSA-N	454.571	3.058	0	3	JGAF	
Cc1nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn2c1N(C)C(=O)CCc1ccccc1	61905391	VIFKDAUKXZPKRF-UHFFFAOYSA-N	499.571	3.430	0	3	JGAF	
O=C(/C=C/c1ccc(Cl)cc1)NC[C@H]1CN(c2ccc(N3CCS(=O)CC3)c(F)c2)C(=O)O1	3988119	AVFDOCHVKXCJGR-FOZGUINQSA-N	491.972	3.203	0	1	JGAF	
COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCO)cc1OC	4205919	NVFYYIDYEVTUJC-HKUYNNGSSA-N	483.746	3.320	0	1	JGAF	
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCNc1ccc(N(C)C)cc1	13532526	GEGXYXNIUGXHFY-UHFFFAOYSA-N	452.559	3.196	0	1	JGAF	
COc1cc2c(cc1OC)C(=O)N([C@@H]1CCCN(CCCOc3ccc4c(c3)OCCO4)C1)CC2	13558957	UBGRSJOFZNKUGO-HXUWFJFHSA-N	482.577	3.407	0	1	JGAF	
O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)Nc1ccc(F)c(F)c1	16523638	UOAVQLLIODLMJA-UHFFFAOYSA-N	464.321	3.217	0	1	JGAF	
NN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccc4Cl)CC3)c(F)c2)C(=O)O1	28366243	SXSVRKHQJLBGOT-INIZCTEOSA-N	463.966	3.264	0	1	JGAF	
Cc1cc(C)n(-c2cc(NC(=O)Cc3ccc(NS(C)(=O)=O)cc3)nc(-c3ccc(C)o3)n2)n1	29127767	CJMZMTPUYHISPT-UHFFFAOYSA-N	480.550	3.400	0	1	JGAF	
CC(F)(F)CN1C(=O)[C@]2(C)COCCN2c2nc(-c3ccc(NC(=O)NC4CC4)cc3)ncc21	68250004	TVISMJDQTRLBBY-QFIPXVFZSA-N	472.496	3.025	0	1	JGAF	
COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4ncc5ccccc54)cc3F)CC2)on1	72141078	YWUSEZCJTGCQFS-CQSZACIVSA-N	463.469	3.301	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2cccnc2Oc2ccccc2)C1	82199568	ARPKTKRXWHBZLW-BGWNEDDSSA-N	494.592	3.011	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccccc3F)O[C@@H]1CO2	95602300	WZWSDHLEGVDYGV-QGCDCVKKSA-N	484.528	3.377	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCc1ccccc1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95663318	LFNIRAIRWDCZQU-WOVHNISZSA-N	497.636	3.320	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C	95686994	BFTGCLOQSRGQAD-XFAGBWLFSA-N	454.571	3.046	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4OC)cc3C(=O)N2C)O1	95888217	JJYNCQZLHYPURO-MONBJTKQSA-N	496.564	3.246	0	1	JGAF	
CNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)c3cnn([C@H]4CC[C@@H](O)CC4)c3n2)cc1	101313217	LQBQQAXIISEIGM-HKJRMUSSSA-N	477.569	3.088	0	1	JGAF	
CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2ncccc12	148352601	HVIHNCSIZJUBRB-YSGRDPCXSA-N	468.916	3.337	0	1	JGAF	
CCN1CC(N2C[C@H](C(C)C)N(c3ccn4ncc(-c5ccc(-c6nc[nH]n6)cc5)c4n3)C2=O)C1	165171347	MJHYGPSNORQELQ-OAQYLSRUSA-N	471.569	3.152	0	1	JGAF	
CC(C)c1ccc(S(=O)(=O)N2CCN(Cc3nc4c5c(cccc5n3)C(=O)N=N4)CC2)cc1	169710179	AHPGBBJGYKWANJ-UHFFFAOYSA-N	464.551	3.497	0	1	JGAF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(S(=O)(=O)c2ccccc2Cl)CC1	222090871	XHLHOOCKJDOCOP-UHFFFAOYSA-N	498.996	3.473	0	1	JGAF	
CC(C)CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	238752019	RIDRPFPARPSAFJ-OIQRCWJPSA-N	460.652	3.224	0	1	JGAF	
CCOCCCCN1CCN(C(=O)c2cc3c(cc2C)nc(O)c2cnn([C@H]4CCOC4)c23)CC1	261179199	VPPFWFXHAMNFQF-IBGZPJMESA-N	481.597	3.134	0	1	JGAF	
CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@H](C)C[C@@H]3OC(=O)[C@@H](CNc4ccc(C)c(C)c4)[C@H]3[C@H](O)[C@]12C	299876626	FZXCGERPOHBZPP-ZNGWJKSYSA-N	487.593	3.163	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)[C@@H]1[C@H](C)[N@]1C)CC2	1857624552	RYKLWHBNLXWTRN-XWTKIMNMSA-N	470.591	3.268	0	1	JGAF	
O=C1Nc2ccc(C=Cc3ccccc3)cc2C(=O)N2CC[C@@H](NS(=O)(=O)c3cccs3)[C@@H]12	2356308915	JDBUXBVIMFLLBY-IRLDBZIGSA-N	479.583	3.432	0	1	JGAF	
CC(C)[C@@H](CCO)CC[C@@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356528760	HFOBNNRAEFMSKE-ZCLSYYABSA-N	496.729	3.104	0	1	JGAF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H]3[C@@H](C)CN4C[C@@H]1CCC1=C5[C@H](CC1)[C@H](C(=O)O)C[C@]52[C@@H]34	2356537129	ZBDUJRQYZDELNS-CGKJDZTASA-N	457.567	3.029	0	1	JGAF	
CCCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)O1	2356874567	YWZYQEKTLXCTBB-XWSHUIEDSA-N	467.651	3.085	0	1	JGAF	
COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCCN2CCCC2=O)[C@H]1c1c[nH]c2ccccc12	3960190	HNMFCMXPOYNDNZ-CLJLJLNGSA-N	488.588	3.224	0	3	JGAF	
COc1ccc(NC(=O)CSc2nc3n[nH]cc3c(=O)n2-c2ccccc2C)cc1OC	9490041	HFTOBEHNMRICER-UHFFFAOYSA-N	451.508	3.165	0	3	JGAF	
O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1	13118582	JXMDKHRMLKGOKF-SSOJOUAXSA-N	489.528	3.489	0	3	JGAF	
N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)N[C@H](CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1	13782899	MFXDNMBOOLLKDW-HSZRJFAPSA-N	485.544	3.063	0	1	JGAF	
N=C(N)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NCc3ccc(F)c(F)c3)cc2)c1	28110491	OLZVSMZUJKDROW-UHFFFAOYSA-N	459.478	3.371	0	1	JGAF	
CCCCC/C=C/C=C/C=C/[C@H](O)[C@@H](C)[C@@H](C/C=C/[C@H]1OC(=O)C=C[C@H]1O)OS(=O)(=O)O	33954365	GGSVZPLREMJSBU-RDGPQYOVSA-N	470.584	3.209	0	1	JGAF	in-vitro
COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(=O)CCC(=O)O	73280548	JCBVIKZBKZLYFN-CQSZACIVSA-N	462.524	3.037	0	1	JGAF	
O=C(Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccco1)CC3)NCc1ccccc1	82196378	AMWFVHSSUTVRRH-UHFFFAOYSA-N	497.511	3.093	0	1	JGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C	82237211	RBMFGDMINHGQMS-FGSXEWAUSA-N	493.048	3.156	0	1	JGAF	
CC(C)n1c(=O)c2ccccc2n1Cc1cn(-c2ccc3nc(N4CCOCC4)sc3c2)nn1	84689709	NSKFYXCILFDNLP-UHFFFAOYSA-N	475.578	3.459	0	1	JGAF	
CCCCOC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1	88385405	ZFFXCNQBNKCWOX-UHFFFAOYSA-N	492.573	3.493	0	1	JGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2C[C@H](F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	95597169	HWIDFORZTMWODR-DEWXDYDBSA-N	485.522	3.276	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2OC[C@@H](C)N(C)C[C@H]1C	95690644	GEYUWNAIOQFKRH-HOZJOUCCSA-N	498.580	3.495	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@H]1CN(C)C(=O)C1CC1	95730857	SBQRHQGOZJVRTE-QZMQVMSPSA-N	490.597	3.130	0	1	JGAF	
CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@@H]1C	95794089	ZGVLQFKGWSMLFX-VCBZYWHSSA-N	487.519	3.320	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CC1CC1)C[C@H](C)[C@H](OC)CN(C)C2=O	95868231	VIFILZSBWJHORO-GSHUGGBRSA-N	459.587	3.168	0	1	JGAF	
CN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@H]1CO	95878129	ULADMOGJONTOQV-IPELMVKDSA-N	455.349	3.151	0	1	JGAF	
CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(O)CC3)n2)CC1	96173446	VUQJMYORHRVTLM-UHFFFAOYSA-N	469.611	3.149	0	1	JGAF	in-vitro
Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@]1(C)C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2	101543625	IDOZZJFHEYUHMV-FUFGTGBMSA-N	467.031	3.247	0	1	JGAF	
Nn1c(=O)c2c(nc1[C@H]1CC[C@@H](N3CCN(c4ccc5ccccc5n4)CC3)CC1)CCCC2	102264251	WXWOIPIEFSEMLN-MEMLXQNLSA-N	458.610	3.233	0	1	JGAF	
CC(C)OC(=O)N1[C@@H]2CC[C@@H]1CC(Oc1ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c1)C2	118654603	QSOXJLVLVFTLOY-QZTJIDSGSA-N	460.552	3.160	0	1	JGAF	
C#CCN(Cc1ccccc1Br)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	142499151	JQTJAWCXIRDMBB-NRFANRHFSA-N	461.310	3.342	0	1	JGAF	
Cc1nc(-c2nc3ccccc3[nH]2)c(N2CCN(C(=O)Cn3cnc4cccnc43)[C@H](C)C2)s1	143679225	CTUWPSNEZJLVDO-OAHLLOKOSA-N	472.578	3.477	0	1	JGAF	
Cn1cc(-c2cc(C(=O)N3CC[C@H](CO)C3)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1	144833902	SIAYIOGQOIUJHM-LFVRLGFBSA-N	457.452	3.320	0	1	JGAF	
CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2cccnc12	148328007	XTSQWDNDTJUOKT-YSGRDPCXSA-N	468.916	3.337	0	1	JGAF	
N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/CNc3ccccc3C(=O)N2)CC1	205115246	IOGJMUCBXABXJY-YADGQWAMSA-N	450.926	3.214	0	1	JGAF	
C[C@H](Nc1ncnc(N)c1C#Cc1cnccn1)c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1	219033644	YOSTVFBGANSKCB-HNNXBMFYSA-N	495.934	3.169	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2C[C@H](O)[C@@H](F)C2)c(-c2ccn[nH]2)c1	224390969	XKHIIXWZDDXPKP-RDJZCZTQSA-N	451.380	3.142	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2c(Br)ccnc2[nH]1	586945718	KODVLGXPGWGSOQ-LBPRGKRZSA-N	451.346	3.153	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1	587169876	DJOPNMOMCJCZBQ-UHFFFAOYSA-N	474.539	3.420	0	1	JGAF	
NC(=O)CN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(Cl)ccc21	587326587	CMJPRLDZXALWRP-ZJSXRUAMSA-N	466.852	3.271	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CN2C(=O)c3ccccc3S2(=O)=O)N1	587846103	TXXXGTFFMWKEFA-WLRWDXFRSA-N	453.333	3.182	0	1	JGAF	
CCOC(=O)C[C@]1(C[C@H](O)c2ccccc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962969993	QOUGELSUQFOXTP-HOIFWPIMSA-N	453.869	3.489	0	1	JGAF	
COc1cc2c(c3oc(=O)c4c(c13)CC[C@@]41NCCc3c1sc(C)c3C)[C@]1(O)C=CO[C@@H]1O2	963006670	FQGAERCPUSKBMO-UBFVSLLYSA-N	465.527	3.265	0	1	JGAF	
Cc1ccc([C@@]2(c3ccc(F)c(F)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1C	963217763	HVIGNOXSPZHENT-AOJNWGRGSA-N	462.500	3.355	0	1	JGAF	
COC(=O)CCCCCCCCOC(=O)C=C(C)C[C@@H]1OC[C@H](CC=C[C@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	2356651508	PVGLGATUBMQZCZ-XKHLRHPISA-N	498.657	3.470	0	1	JGAF	
C[C@@H](CCC(=O)N[C@@H](C(=O)O)[C@H](C)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356819639	FDLBWFQZCBIUPV-XREHTWSVSA-N	493.685	3.344	0	1	JGAF	
O=C(NCc1ccccc1)O[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4cccc(F)c4)n3)CO[C@@H]12	2356861434	UIVJYCFTZGAFHZ-YSFYHYPLSA-N	450.470	3.156	0	1	JGAF	
CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCN2CCOCC2)cc1	768026	NBXWXMALTCLXCZ-GGAORHGYSA-N	457.958	3.279	0	1	JGAF	
O=C(O)C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2nc3ccccc3o2)cc1	27519512	CLKXWRSURRSEKP-FQEVSTJZSA-N	462.483	3.264	0	1	JGAF	
C[C@@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	27714010	FZHRZAHVVNSORE-NQIIRXRSSA-N	485.389	3.349	0	1	JGAF	
CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(C)c4ccccc4)cnc3OC(C)(C)[C@H]2O)cc1	29056310	BWGLRFNBIFZEKM-PKTZIBPZSA-N	495.601	3.472	0	1	JGAF	
CCC(=O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O	66252836	YJRGLITVAGQYEQ-LXHROKJGSA-N	463.939	3.149	0	1	JGAF	
COc1c(N2CC[C@@H](CNCCF)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12	71318715	MGJONUWNPUPIBP-NSHDSACASA-N	450.511	3.185	0	1	JGAF	
COc1cc2nc(N(C)CCN(C)C(=O)c3cnccn3)nc(NCc3cccs3)c2cc1OC	82118159	FTBSEEAOJLYKFD-UHFFFAOYSA-N	493.593	3.319	0	1	JGAF	
CCn1cc(-c2cccc(-c3cnc(N)c(C(=O)NC4[C@H]5CC6C[C@@H]4CC(O)(C6)C5)n3)c2)cn1	84619688	QSRWJNLAANDJCZ-YKTKHOHYSA-N	458.566	3.279	0	1	JGAF	
CN(C)C(=O)c1ccc2c(c1)c1nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c1c(=O)n2C	95560495	AORJBNKCVCQUES-GOSISDBHSA-N	493.011	3.219	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CCC1)C[C@H](C)[C@H](OC)CN(C)C2=O	95679275	GGELQNATMVVRDT-IUKKYPGJSA-N	488.629	3.351	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@@H]21	95892243	QPPZTCSJKCDANZ-IMFGXOCKSA-N	497.514	3.265	0	1	JGAF	
CCN(CC)C[C@H](O)COc1ccc2c(c1)C(=O)c1cc(OC[C@@H](O)CN(CC)CC)ccc1-2	96927405	JFDAHTFRMSEHFU-PMACEKPBSA-N	470.610	3.061	0	1	JGAF	
COCCCn1nc(C)c2c(C(F)(F)F)cc([C@@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)cc21	204335866	BRRTUPCJVJWGDX-FOIQADDNSA-N	468.520	3.440	0	1	JGAF	
CC(=O)N[C@H]1[C@@H](C)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H]1N	207134153	KCTVGDJYWANSPP-PIPLOTLNSA-N	498.509	3.101	0	1	JGAF	
CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cncnc34)cc2)CC1	221266667	UFILNXQCENQJFI-UHFFFAOYSA-N	468.579	3.444	0	1	JGAF	
C[C@H]1CN(C)CC[C@H]1c1cc2c(cc1-c1ccc3c(c1)OCCO3)OCC1=NNC(=O)[C@@H](C)N12	299821920	CLLFCXHYDXLDEM-LZLYRXPVSA-N	462.550	3.211	0	1	JGAF	
CNC(=O)NCCN(Cc1ccc(Cl)cc1)C(=O)[C@]1(C)CCN1C(=O)Cc1cc(C)cc(C)c1	299838363	QFUBBWPMSYEOQM-SANMLTNESA-N	485.028	3.448	0	1	JGAF	
CN(C)CCOc1ccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2c1	586943316	QLUQTWIEFJRRJF-UHFFFAOYSA-N	457.383	3.331	0	1	JGAF	
COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCCCN)C(=O)O)nn1-c1ccc(F)cc1	653899304	RTNFNFXNMWCVNV-KRWDZBQOSA-N	470.501	3.008	0	1	JGAF	
COc1ccc([C@@H]2C(=O)Oc3cc(OC)ccc3[C@]23NCCc2ccc(C(=O)N(C)C)cc23)cc1	962922791	HQUBSMYHSMXYAL-LEAFIULHSA-N	472.541	3.498	0	1	JGAF	
NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	1857542650	FVFPYWYYJOGROX-CQJMVLFOSA-N	491.765	3.082	0	1	JGAF	
CCNC(=O)c1cc2c(-c3cc(S(N)(=O)=O)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1	1857570495	VVLBKQBEHORLKD-UHFFFAOYSA-N	494.573	3.340	0	1	JGAF	
CC(=O)c1nc(NC(=O)[C@H]2CNCCN2CCC2CCC(F)(F)CC2)sc1-c1cncc(N)c1	1911575903	OVBCFTIQGNIZAI-GOSISDBHSA-N	492.596	3.418	0	1	JGAF	
C[C@@H](CCC[C@H](CO)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356865049	WJAIFDIPOPXOPB-DUSRJPQISA-N	466.659	3.447	0	1	JGAF	
CS(=O)(=O)N[C@@H]1C[C@@H]2O[C@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2ccccc2F)cc1	95666457	ZKRNUINNIQJCNB-IZFXNUPESA-N	463.571	3.041	0	3	JGAF	
CC(C)C[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C	786899	GSXCKTUDVCFAID-RPBOFIJWSA-N	494.636	3.122	0	1	JGAF	
O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1	790267	GJJCLKGSDJTBRD-ZRBLBEILSA-N	454.567	3.179	0	1	JGAF	
COc1cccc([C@]2(CC(=O)N3CCC(c4nc5ccccc5o4)CC3)CC(=O)N(C)C2=O)c1	12028653	GGJZVEAJVVJIJA-AREMUKBSSA-N	461.518	3.259	0	1	JGAF	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)NCCc2ccc(F)cc2)C(=O)[C@@]31C	15956440	NZRYVUZCFKOPIU-PVPMGCCUSA-N	478.524	3.099	0	1	JGAF	biogenic
CCn1c(-c2nonc2N)nc2c(-c3cc4ccccc4s3)ncc(C(=O)N3CC[C@@H](N)C3)c21	45302492	OYFRSDLYZSIBTL-CYBMUJFWSA-N	474.550	3.138	0	1	JGAF	
CC(C)(CNC(=O)[C@@H]1CCCCN1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1	64549645	VKHOHKDBKMJNHL-FQEVSTJZSA-N	472.586	3.066	0	1	JGAF	
CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(Oc3ccccc3)O[C@H]2[C@@]1(C)F	66259472	QALCKWGMECVARQ-VOZKNBHLSA-N	465.378	3.035	0	1	JGAF	
CNC(=N)N[C@@](C)(CCCC(=O)CC(=O)CCc1ccc(O)c(OC)c1)Cc1ccc(O)cc1	85627172	FZVGPPPFHQXHQM-SANMLTNESA-N	469.582	3.483	0	1	JGAF	biogenic,in-vitro
CO[C@H]1COCC[C@@H]1N[C@@H]1C[C@H]2C[C@H](F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	95597171	HWIDFORZTMWODR-YEZLOMJASA-N	485.522	3.276	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@H](C)NC[C@@H]1C	95688067	VUUSHTJGSOITPE-WCJKSRRJSA-N	496.029	3.234	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)c2ccccc2)C[C@@H]1C	95688357	GLPQOGXKNQYMAV-HOOSLVGPSA-N	467.566	3.291	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N[C@H](C)c3ccccc3)O[C@@H]1CO2	95892958	YBRLGVDHYMUGPQ-HLPIXKIESA-N	494.592	3.476	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1	95899407	RPGKZODYOKNCEQ-GRTAZNFBSA-N	473.529	3.035	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NCC(F)(F)F	95899698	QOSCRPKJVNJJMK-WRGRXTPVSA-N	479.455	3.394	0	1	JGAF	
COc1cccc(C(=O)c2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1	96271781	LVXGAEPFJDNERL-UHFFFAOYSA-N	456.296	3.193	0	1	JGAF	
CC(C)(C(=O)N[C@H]1[C@@H]2CC[C@@H]1C[C@@H](C(=O)O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	100065715	XJQAEHQNLAKSQM-NNFUDEMPSA-N	468.520	3.007	0	1	JGAF	
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O	103224780	SAEKQYGXIMVERW-BVRQMGNGSA-N	497.544	3.255	0	1	JGAF	
O[C@@H](CNc1cc(-c2ccc3ncn(C4CNC4)c3c2)ccn1)CN1CCc2ccccc2C1	219778807	OMUNFVYLPZZOTI-DEOSSOPVSA-N	454.578	3.074	0	1	JGAF	
CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)cc1	299877198	GVRQNRIJASSYRI-SSPYTLHUSA-N	465.550	3.361	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(N3CCOCC3)nc3ccccn3c2=O)N1	587791372	LNSWESYMQLEBQB-XCLFUZPHSA-N	473.346	3.056	0	1	JGAF	
CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)c2)CC1	1772578418	NHTBEIFBWSUCGT-UHFFFAOYSA-N	484.486	3.073	0	1	JGAF	
CCCCS(=O)(=O)Nc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3ccc(F)cc3F)C2=O)cc1	1857534799	PYUHXZUDKSZTRH-JOCHJYFZSA-N	479.505	3.157	0	1	JGAF	
CC(=O)O[C@@H]1[C@@H](C)CCC/C(C)=C/CC[C@@](C)(O)C(=O)C[C@@H]2[C@H]1OC(=O)[C@@]2(O)C[C@H]1CCCO1	5924211	MSLHPYQRTZTNEH-AYBGJUJNSA-N	480.598	3.017	0	1	JGAF	
CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc5c(c4)CCC5=O)cc3)cc21	13678849	XDVLVULKULXBBZ-UHFFFAOYSA-N	486.528	3.252	0	1	JGAF	
COc1ccc2c(c1)c(CC(=O)NN1CCC[C@@H]1CO)c(C)n2C(=O)c1ccc(Cl)cc1	28759510	IBWROCWYMVFROI-GOSISDBHSA-N	455.942	3.331	0	1	JGAF	
OCCn1nnc2c(Br)c(Br)c(Br)c(Br)c21	40980451	QWDBOMATCGXNGX-UHFFFAOYSA-N	478.764	3.474	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1O)OCO3)C[C@H](C)[C@@](C)(O)[C@H]2OC(C)=O	45318561	PPPAKIUSVFLIKB-ITCUICILSA-N	460.479	3.361	0	1	JGAF	
COc1ccc(CCNc2nc(N[C@@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)cc1	82130665	WNGWBXINUCCQJX-LJQANCHMSA-N	465.554	3.391	0	1	JGAF	
Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)CCCF)c3F)cccc12	84669113	YECBZSLANLTEOA-UHFFFAOYSA-N	455.874	3.358	0	1	JGAF	
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	95636439	IXVMHGVQKLDRKH-ZKQOPUPLSA-N	480.686	3.390	0	1	JGAF	in-vitro
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C	95679718	SXVAQUNRXWTBNN-HOIFWPIMSA-N	486.638	3.498	0	1	JGAF	
C[C@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cc(F)ccc2F)O1)c1ccccc1	95887106	DQNXWMIBEYQZGI-LQNAPZDISA-N	474.548	3.342	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Cc4cccs4)cc3C(=O)N2C)O1	95891602	OTQDEBLEGXOUAD-ZNLUXHQJSA-N	485.606	3.226	0	1	JGAF	
COc1ccc(C(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)N3Cc2ccc3c(c2)OCO3)cc1	95894387	UVZCQSTZPWNCRZ-PLXFJCCSSA-N	458.514	3.413	0	1	JGAF	
OC1CCN(c2ncc(Br)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1	96168734	NECZRCKRLSZJOQ-UHFFFAOYSA-N	456.344	3.016	0	1	JGAF	
COc1cccc([C@@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1	110930560	WSJUPUGVDADFTO-NHCUHLMSSA-N	450.447	3.165	0	1	JGAF	
O=C(Nc1ccc2c(c1)NC(=O)N(CCO)C2)N[C@@H]1CC(CF)(CF)Oc2ccc(F)cc21	143563662	JBAMMZWZKAYODG-GOSISDBHSA-N	464.444	3.489	0	1	JGAF	
CCN1CCC[C@@H](n2cc(S(=O)(=O)[C@@H]3C(Cl)=N[C@@H]4SC=CN43)c3cccnc32)C1	169720156	DMUZERLKXQZHLM-ZNOIYHFQSA-N	452.005	3.247	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1C[C@H](N)[C@@H](F)CCO1	221409222	HSTABKBTSDIQRU-DUFXMDAXSA-N	466.489	3.173	0	1	JGAF	
COC(=O)[C@]1(c2ccc(OC)cc2)N[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21	263612848	YPDMOUDXMDKCDH-GFXAMXPBSA-N	486.524	3.222	0	1	JGAF	
CC1CCC(NS(=O)(=O)Cc2nc3c(Br)cnc(Br)c3[nH]2)CC1	586953395	TUJUMYYSQZZCAQ-UHFFFAOYSA-N	466.199	3.481	0	1	JGAF	
CC[C@H](c1nc2ccc(N3CCN(C)CC3)cc2[nH]1)n1cc(I)c(C)n1	587185644	VTXMXWSWTRVTEH-GOSISDBHSA-N	464.355	3.424	0	1	JGAF	
Cc1nc(N(C)C)ncc1-c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1	587195655	ZLHSSGSDHZUPED-UHFFFAOYSA-N	498.635	3.437	0	1	JGAF	
COC(=O)[C@]1(CC(=O)c2c(C)nn(C)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587753155	ABNYSXPLBJBESL-WVDJIFEKSA-N	452.324	3.114	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)C[C@H]1c1cccc(F)c1F	1772613139	YTLUKWXDWZGNJB-HNNXBMFYSA-N	493.454	3.186	0	1	JGAF	
O=C(NCCC(=O)N1CCOCC1)c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1	1772631101	BJRZIKHVVUJMLW-UHFFFAOYSA-N	456.449	3.338	0	1	JGAF	
C[C@H]1CC(N2CC[C@H](CNC(=O)/C=C/c3ccc(Cl)cc3)N[C@H](CCN)C2=O)C[C@H](C)C1	1772645810	NTHNPIFOPGOXMV-WRGLJKDDSA-N	461.050	3.202	0	1	JGAF	
O=C(O)c1cnc(-c2ccc(OCc3cccc(Br)c3)c(-n3ccnn3)c2)nc1O	1857551371	ZMQUVDBNYHTKIO-UHFFFAOYSA-N	468.267	3.470	0	1	JGAF	
C[C@H](CCC(=O)NCCCCN)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	1857591321	SZKVZPPSEIKKIU-SREHDYERSA-N	478.718	3.219	0	1	JGAF	
Cc1c(F)cccc1S(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)n(C)c(=O)c(=O)n2C	1857766181	JATJZQLYNHAKKI-UHFFFAOYSA-N	469.494	3.278	0	1	JGAF	
COc1ccc([C@H](c2nnnn2C2CCCC2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1	72137537	IRHIABDDVMYGOW-XMMPIXPASA-N	487.608	3.315	0	3	JGAF	
COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H](C)c2ccccc2)cc1C	198218203	LWKPWORZYOEHHA-OIBXWCBGSA-N	499.633	3.025	0	3	JGAF	
CCCCCC[C@H](C)[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1	13375773	KUFKYQCIWKVNSR-JZQWIXKMSA-N	467.651	3.085	0	1	JGAF	biogenic
COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)[C@H]2SC1(C)C	28265742	WVKBVTWOICKEKU-RVKKMQEKSA-N	484.361	3.291	0	1	JGAF	
COC(=O)[C@@H]1C[C@@]23C(=O)N4C=C(CCC5=C2[C@@H]1CC5)[C@@]3(COC(C)=O)[C@H](OC(C)=O)CC[C@H](C)C4	38515890	XCEBFXVRSJEDEA-HTIYEOIFSA-N	485.577	3.303	0	1	JGAF	biogenic
COC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1	43122457	FTKDIPQSUSVGJQ-IBMZFAAVSA-N	477.609	3.237	0	1	JGAF	
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](O)(CNCCN)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	49768180	PUEFUDXEJILTLF-YKUOLAPFSA-N	478.718	3.485	0	1	JGAF	
O=C1COc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(I)c3)cc2N1	59203339	RQKDRBJZIZMTJK-QFIPXVFZSA-N	498.276	3.476	0	1	JGAF	
CNc1nc(Nc2ccc(C(=O)N3CCC(N(C)C)CC3)cc2OC)ncc1C(F)(F)F	72318665	CKXVRWRJEVEHFG-UHFFFAOYSA-N	452.481	3.456	0	1	JGAF	
O=C(O)Cn1nnc(-c2cc(-c3cn(Cc4cc(Cl)c(Cl)c(Cl)c4)nn3)ccn2)n1	73169982	WCDCUDSDKKLZNB-UHFFFAOYSA-N	465.688	3.087	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)Cc1ccccn1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95687975	ZHTWHZLVOPBLSL-IMWIBFENSA-N	496.608	3.005	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cccnc2)Oc2ncc(C3=CCCC3)cc2C1=O	95699675	CBQGBXGYJCZTAO-IEGUWTFLSA-N	464.566	3.036	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)CC1CC1	95824968	OWJOIEFDHRCHNY-YVHKJVDXSA-N	499.574	3.458	0	1	JGAF	
CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cc(C)cc(C)c4)cc3C(=O)N2C)O1	95888227	WJPHFEXBIUFZMQ-KJXAQDMKSA-N	480.565	3.464	0	1	JGAF	
O=S(=O)(c1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1ccc2c(c1)OCO2	95894797	LVICBAVDXUVLQS-WRALFONMSA-N	482.533	3.092	0	1	JGAF	
CC1(C)OC(=O)c2c1ccn(-c1ccc(S(=O)(=O)Nc3ccnn3-c3ccccc3)cc1)c2=O	96909501	OGEQZMFDZIHLPZ-UHFFFAOYSA-N	476.514	3.230	0	1	JGAF	
C[C@]12C[C@@]34C[C@H]1C[C@@H](O2)[C@@H]3[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)[C@@H]1C[C@@H]14	101709825	FFEGNHIPMUDAMB-AVKUNUISSA-N	455.507	3.314	0	1	JGAF	
CNC(=O)NCCn1c(-c2ccc(N3CCOCC3)cc2)cs/c1=N/c1cccc(F)c1	118869660	NBGPMRBRSOZDOV-SLEBQGDGSA-N	455.559	3.354	0	1	JGAF	investigational
Cc1ccccc1[C@@H]1CN(C)C[C@@H]1NC(=O)N1CCc2[nH]nc(-c3ccc4c(c3)CCO4)c2C1	144495873	ORSMWQIMBQWFDB-URXFXBBRSA-N	457.578	3.486	0	1	JGAF	
CCOCC1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149135257	UNLLFAKDOQXAJW-UHFFFAOYSA-N	465.520	3.456	0	1	JGAF	
CCOC(=O)[C@H]1[C@H](c2ccc(O)c(OC)c2)c2c(c3ccccc3oc2=O)O[C@@]1(O)C(F)(F)F	169292185	IGUKRCIBRCOJRB-RADWXHQJSA-N	480.391	3.462	0	1	JGAF	
O=S1(=O)c2cc(N3CCN4CCC3CC4)ccc2-c2cccc(I)c21	169308806	BJNBJBFZIZJIQH-UHFFFAOYSA-N	466.344	3.389	0	1	JGAF	
O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC[C@@]4(CCCO4)C3)cc2)C1	169701439	ITLSCXJIZRFPAY-SANMLTNESA-N	460.534	3.395	0	1	JGAF	
CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ncncc3Br)c2)c2cncnc21	169707993	VYPFRNAWKQEMEU-UHFFFAOYSA-N	466.299	3.443	0	1	JGAF	
CC(=O)SCCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1cccc(C(F)(F)F)c1	205058151	UQQBPYDZZDMSGX-DLBZAZTESA-N	473.517	3.247	0	1	JGAF	
Cn1nc(-c2nc3cccc(OC(F)(F)F)c3[nH]2)c(I)c1C(=O)O	587180680	WTTKRUTYCVZAIS-UHFFFAOYSA-N	452.130	3.165	0	1	JGAF	
COc1cc2c3c(c1)O[C@H](c1ccc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)o1)[C@@H](C2)C3=O	587447732	DZXJVHJKHFPIOZ-DFBJGRDBSA-N	481.526	3.465	0	1	JGAF	
COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCCC5)cn4)CC3)o2)cc1	653739288	UICGRIRUICYDHQ-UHFFFAOYSA-N	463.538	3.420	0	1	JGAF	
O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@H](c2cccc(OCCCN3CCOCC3)c2)N1	962630039	JHERYSGKSQPBKC-SIKLNZKXSA-N	480.483	3.375	0	1	JGAF	
N=C(N)c1ccc(C[C@@H]2NCCn3c2nc2cc(C4(C(=O)N5CCCCC5)CC4)ccc23)cc1	1772577475	IBSQBEOEOJNXDG-QFIPXVFZSA-N	456.594	3.251	0	1	JGAF	
Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@](C)(CO)c1cccc(C(N)=O)c1	1772578678	DVXALIQIDJTJOM-SANMLTNESA-N	494.498	3.236	0	1	JGAF	
COc1cc(Cn2cc(CNC(=O)c3cn4c(n3)sc3ccccc34)nn2)cc(OC)c1OC	1772603985	ROOACPVARHHUQH-UHFFFAOYSA-N	478.534	3.145	0	1	JGAF	
Cc1c(C(=O)N2CC[C@]3(CCCCN3C(=O)OC(C)(C)C)C2)cnn1-c1nc(O)c2c(n1)CCC2	1857594989	WXITUPGMPCESGK-RUZDIDTESA-N	482.585	3.171	0	1	JGAF	
CC=C(CCO)C(=O)OC(C)(C)[C@]1(Cc2ccc(=N)[nH]c2)Cc2cc3ccc(=O)oc3cc2O1	2356293626	OQOLCFBFOBNAON-SANMLTNESA-N	464.518	3.167	0	1	JGAF	
CCC(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(COC(=O)[C@H](C)CC)[C@H](O)[C@]12O)[C@@H]1[C@H](C[C@H]3C)C1(C)C	2356638160	TYXDPCKDLIRBPC-KPWOSLCRSA-N	488.621	3.373	0	1	JGAF	
O=C(NCC(=O)N(c1cccnc1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1)c1ccco1	6549024	FDSDUNVULHMKEG-HSZRJFAPSA-N	461.522	3.023	0	3	JGAF	
O=C(NCCN1CCC(Cc2ccccc2)CC1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1	201442212	JLTGJHIZBQASPA-DEOSSOPVSA-N	469.651	3.158	0	3	JGAF	
CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	777074	RCUPKNMINIZPFP-UKILVPOCSA-N	499.652	3.303	0	1	JGAF	
O=C(NCCc1ccc(F)cc1)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1	791399	MEXZWWQIDRMAFB-JTHBVZDNSA-N	454.546	3.155	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCCOC	4152884	AVJAQXRCWNTRBC-UNMCSNQZSA-N	472.538	3.356	0	1	JGAF	
CC(=O)O[C@@H]1c2oc(cc2C)[C@H]2O[C@]2(C)C[C@H]2C=C(C(=O)O2)[C@H](OC(C)=O)C[C@@H]1[C@@]1(C)CO1	6003713	ZKPQWDXTJKFKDU-QRLHCPMLSA-N	460.479	3.005	0	1	JGAF	
COc1ccccc1N1CCN(CCCn2c(O)nc3cc(-c4ccccc4)[nH]c3c2=O)CC1	13641877	BSWNYFHBEXMWCO-UHFFFAOYSA-N	459.550	3.318	0	1	JGAF	
COc1cccc(N2C(=O)[C@@H]3C[C@H](NC(=O)c4ccc(SC)cc4OC)CCN3C2=O)c1	25189509	ALTFAWYHTUTBCW-KUHUBIRLSA-N	455.536	3.155	0	1	JGAF	biogenic
NCCCCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]c2ccccc12	29569807	FBJCBOPNWSSQBZ-DEOSSOPVSA-N	461.566	3.384	0	1	JGAF	
O=C1C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)[C@H](Cc2cccnc2)N1Cc1ccc(F)cc1	36350377	FGRMQSXAMDZWQP-IBGZPJMESA-N	478.505	3.199	0	1	JGAF	
O=C(Cc1nnc(-c2c(Cl)cccc2Cl)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1	45369421	DPAFBVWAIRJREH-UHFFFAOYSA-N	473.320	3.488	0	1	JGAF	
Cc1cc([C@H](OC[C@H](O)CNc2ncn[nH]2)c2ccncc2)c2cc(Br)ccc2n1	49066753	RQBMICVMMGNTES-OXQOHEQNSA-N	469.343	3.398	0	1	JGAF	
CCCC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@H]4O[C@H](C[C@@](C)(O)[C@H](OC)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31	58559889	IPJWOGNRRLDDDL-GERPYOBPSA-N	452.588	3.400	0	1	JGAF	
O=C(O)CN[C@H]1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)C1	59098993	AXYVJLWPMWGUNF-FQEVSTJZSA-N	481.641	3.399	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1	82198079	MPSMXZBJJOVWHM-GOTSBHOMSA-N	497.592	3.024	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95680600	AIQFTOWLBKOXQO-KCYKTTMJSA-N	485.556	3.431	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)CC1CC1)[C@@H](C)CO2	95687853	SJRODTJZHRRMAR-HOIFWPIMSA-N	459.587	3.168	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1	95891788	ZICSOVZFIWRYCS-DWLFOUALSA-N	457.571	3.112	0	1	JGAF	
CO[C@H](CN(C)C(=O)C1CC1)[C@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CO	95898910	GUZASBNVYSIPQO-ZRGWGRIASA-N	459.509	3.440	0	1	JGAF	
COc1ccc(CNC(=O)C[C@H]2C[C@H]3c4cc(NC(=O)C5CCC5)ccc4O[C@H]3[C@H](CO)O2)cc1	95903108	QQFSWHWRRZLIPD-GRTAZNFBSA-N	480.561	3.135	0	1	JGAF	
C[C@H](CCC[C@@](C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O)[C@@H]3O	118924754	WLAXYIXLDQTVJE-XTSGWCDKSA-N	452.676	3.498	0	1	JGAF	
CCOC(=O)[C@@H]1CCCN(Cc2cn([C@@H]3CCCC[C@H]3OC(=O)Cc3ccccc3)nn2)C1	142131301	CZMQCMKMUVYUPI-YMPZKCBVSA-N	454.571	3.323	0	1	JGAF	
CC[C@@]1(C)c2[nH]nc(NC(=O)c3ncc(F)cc3F)c2CN1C(=O)[C@H]1C[C@@H]2CCCN2C[C@@H]1C	148952531	RQAUDZGXNVMFPI-JOHUVYEKSA-N	472.540	3.423	0	1	JGAF	
Cc1nc2ccc(Nc3ncc(NC(=O)C(CO)CO)c(=O)n3Cc3ccc(Cl)cc3)cc2s1	204092772	YAMBSFZFOWWFPC-UHFFFAOYSA-N	499.980	3.146	0	1	JGAF	
O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23C[C@H]4C[C@@H](CC(CO)(C4)C2)C3)cc1F	216249717	YFNALCFTZNXKGO-NHNLOJCESA-N	492.613	3.341	0	1	JGAF	
C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(C(F)F)c1	220886465	XKALDVPXFITAMH-VIFPVBQESA-N	483.870	3.371	0	1	JGAF	
CC(C)C[C@H](N)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O	253700076	TXXKMCPWNCYHRN-YPAWHYETSA-N	460.511	3.259	0	1	JGAF	
CC(C)C[C@]1(C(=O)O)N[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21	299874225	BANSTYDAZSQOBZ-LVBDUCALSA-N	455.442	3.054	0	1	JGAF	
CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	586937810	NNWSXOZTVKTYTN-SFHVURJKSA-N	471.004	3.142	0	1	JGAF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)c(F)cc2[nH]1	586938510	WFBRRYANYPFYIS-AWEZNQCLSA-N	480.370	3.463	0	1	JGAF	
O=S(=O)(NCc1nc2c(Br)cnc(Cl)c2[nH]1)c1ccc(F)c(F)c1F	587133893	GVEKYGNIYUYQKA-UHFFFAOYSA-N	455.643	3.270	0	1	JGAF	
O=C1c2ccc(O)cc2O[C@]2(CCCC[C@H]2N2CCS(=O)(=O)CC2)[C@@H]1c1ccc(F)cc1	587375590	MZXFYCBUJXGIST-AKFKNWHVSA-N	459.539	3.302	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3nc(O)c(S(C)(=O)=O)cc32)N1	587846472	DQVBPIQTGAUTMY-APBUJDDRSA-N	455.349	3.206	0	1	JGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2C1(C1CCC1)C1CCC1	962044201	MHYYJUITCREIKI-UIOOFZCWSA-N	489.616	3.174	0	1	JGAF	
CCOc1ccc(Cc2cc([C@H]3O[C@@H](SC)[C@H](O)[C@@H](O)[C@@H]3O)c3c(c2Cl)C[C@@H](C)O3)cc1	1772570017	FKTCSAWCIGEWMN-JVQAROIESA-N	481.010	3.496	0	1	JGAF	
C[C@@H]1CC=C[C@@H]2C=C(CO)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23OC(=O)C=C[C@H](O)CCC1	2356775503	NRBGZVXIBNDMCT-LITFEGFOSA-N	479.617	3.494	0	1	JGAF	
CC(=CCC[C@H](O)CCCC1=CCN(CC(=O)O)C1=O)CCC[C@H](C)C[C@]1(O)C=C(C)C(=O)O1	2356794321	HVWYKZQPWFDORW-NDIWIEOSSA-N	477.598	3.486	0	1	JGAF	
O=C1c2ccccc2[C@H](c2nnnn2-c2ccc3c(c2)OCCO3)N1CCc1ccccc1F	95600066	HUYCPKHOGKGHME-HSZRJFAPSA-N	457.465	3.361	0	3	JGAF	
O=C1CSc2ccc(C(=O)N3CCC[C@@H](C(=O)N4CCN(c5ccc(F)cc5)CC4)C3)cc2N1	203474584	OLYCHESZGAEGRX-GOSISDBHSA-N	482.581	3.071	0	3	JGAF	
NC(=O)C1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccc(Br)cc2)CC1	751926	IFZUDNWQRGWHHD-UHFFFAOYSA-N	496.365	3.225	0	1	JGAF	
CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCN2CCOCC2)c1	4055114	WBRRQHIIVDNJHU-FYYLOGMGSA-N	457.958	3.279	0	1	JGAF	
CCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	13759582	MSLYBTUYFAYWQS-GOTSBHOMSA-N	481.593	3.150	0	1	JGAF	
COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NS(=O)(=O)c3ccc(C)cc3)c2=O)cc1	25209674	ZKBYWVZASKLQAI-QUCCMNQESA-N	493.585	3.226	0	1	JGAF	biogenic
C[C@@H]1C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CBr	29469417	NDZUDMFINCSTRL-ZVINJEGSSA-N	455.364	3.298	0	1	JGAF	
C=CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3cccs3)[C@H](O)CC[C@H]2[C@]1(C)CO	43553777	RXKSXUPSFJQPBD-ZWALLPKMSA-N	464.628	3.221	0	1	JGAF	biogenic
CCOCCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1	59784052	MBTIZDRIHGGGKX-WIJLQKJISA-N	456.586	3.268	0	1	JGAF	
C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3Cl)CC2)cc1	68267380	DILRPFMIKQIFPZ-UHFFFAOYSA-N	463.943	3.108	0	1	JGAF	
CCc1cn([C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@H]23)OCO4)nn1	71295682	XFTYNIHRCPHPLE-QQJYNPJZSA-N	493.516	3.119	0	1	JGAF	
CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@H](NC[C@H]2CCCO2)CC2(CCCCC2)O3)CC1	82180803	REEDHTCXSNFYSO-ILBGXUMGSA-N	484.685	3.349	0	1	JGAF	
O=C(N[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5)c1ccc(Cl)cc1	87723620	TXKIESIEWNDVGJ-WCVGIQGPSA-N	480.992	3.408	0	1	JGAF	
O=C(Cc1cnn(CCNC2CCOCC2)c1C(F)(F)F)NCc1ccc(F)cc1Cl	95565349	LCNIAQMEDYHATL-UHFFFAOYSA-N	462.875	3.322	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)OC[C@H](C)N(C)C[C@H](C)[C@@H](OC)CN(C)C2=O	95688264	IWIMNOPCXNXEKC-XFAGBWLFSA-N	469.582	3.383	0	1	JGAF	
COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cc(CO)cc34)c2)cc1	114346171	SWYUPOALZWKXQY-UHFFFAOYSA-N	457.490	3.094	0	1	JGAF	
CC1CCN(C(=O)[C@@H](CCn2cccc2C#N)NS(=O)(=O)c2cc(Cl)c(N)cc2Cl)CC1	115083565	VLUQTRJGDOZHRP-LJQANCHMSA-N	498.436	3.244	0	1	JGAF	
CC1CCN(C(=O)[C@@H](CCn2cccc2C#N)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1	115087383	ZYSPBBJRIQHKDF-LJQANCHMSA-N	498.436	3.244	0	1	JGAF	
CCOC(=O)c1cnc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)nc1C(F)(F)F	142184327	BXCSVSWAAHVFMC-LBPRGKRZSA-N	452.433	3.137	0	1	JGAF	
O=c1nc(OC[C@H]2CCCO2)cc2n1CCc1cc(OC[C@@H]3COc4ccccc4O3)ccc1-2	209710200	KDLPXVRMQPGORL-WOJBJXKFSA-N	462.502	3.243	0	1	JGAF	
CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3C3=COC(=O)[C@H]3O)[C@]12C	299847024	DRRFRTHESVCNDK-VYOOLJFWSA-N	486.605	3.475	0	1	JGAF	
CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CC[C@@H](n3cc(C(=O)N4CCCC4)nn3)CC2)cc1	299855095	DBMJNUVHNMLFSM-KDURUIRLSA-N	459.616	3.274	0	1	JGAF	
O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	299880570	MMTYACMODRMLNU-XYURVEJXSA-N	489.484	3.135	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3ccnc(N)c3[nH]2)CC1	586926224	OQEBUWAGAPFZSX-UHFFFAOYSA-N	457.556	3.380	0	1	JGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cccc(O)c3[nH]2)cc1	586933756	VNVJCSDCNAGRDQ-UHFFFAOYSA-N	450.476	3.013	0	1	JGAF	
COc1ccc(-c2nc3c(O)ncnc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1	586948981	WPONCHCMKNMTQU-UHFFFAOYSA-N	476.312	3.297	0	1	JGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc(Cc3ccccc3NS(C)(=O)=O)[nH]c2c1	586949252	RMDVFZOSDTYNMK-UHFFFAOYSA-N	486.575	3.335	0	1	JGAF	
O=C1C[C@@H](c2nc3cc(I)cnc3[nH]2)CN1Cc1ccc(F)cc1F	587149675	PIOZHFBZRKARAJ-SNVBAGLBSA-N	454.218	3.357	0	1	JGAF	
CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587439966	XSMLJAOYYACACR-BVFVYWQFSA-N	465.502	3.403	0	1	JGAF	
CC(C)N1CCN(CCNC2CCN(c3cccc([C@@H]4NC(=O)c5ccccc5N4)c3)CC2)CC1	618009580	ZUWNWRZSZNKAPC-MHZLTWQESA-N	476.669	3.125	0	1	JGAF	
CCOC(=O)C(=O)C[C@@]1(c2cccs2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12	962657329	BLOXXUBZCGIWGS-ZEQRLZLVSA-N	452.532	3.161	0	1	JGAF	
CCN1CC[C@@]2(CC1=O)c1[nH]c3ccccc3c1C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C	963070509	UZWKTAQITHIGRF-XHNVNVPESA-N	471.554	3.003	0	1	JGAF	
CN=c1cc2c(C(=O)Nc3cnn(C)c3)cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c[nH]1	1857569730	BKHIQTGXRCDNRL-UHFFFAOYSA-N	457.321	3.201	0	1	JGAF	
Cc1cnc2c(N)c(C(=O)NC[C@H](C)c3ccc(N4C[C@@H]5CC[C@H](C4)N5)cc3F)sc2n1	1857616176	NIXDZSNCCISJBK-AEGPPILISA-N	454.575	3.195	0	1	JGAF	
CN1C[C@@H](NCc2cccc3c2OCO3)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O	2356317721	NGUROTIATBEZLQ-UTKZUKDTSA-N	473.520	3.117	0	1	JGAF	
COCc1cn([C@@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@@H]32)nn1	2356876248	ZIWQEEYVKCFCTJ-GXRSIYKFSA-N	452.467	3.173	0	1	JGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](C(C)C)C(=O)N2	755986	QZCZPGSEEZDCFI-DQEYMECFSA-N	498.668	3.120	0	1	JGAF	
O=C(NC[C@@H](O)CO)c1c(-c2ccccc2F)noc1-c1cc(Br)ccc1F	775403	OKFCMPUYBPOTMT-LLVKDONJSA-N	453.239	3.132	0	1	JGAF	
CCCCc1nnc(SCC(=O)NC)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1	3787923	DDUJLOANTAXFAA-UHFFFAOYSA-N	481.578	3.458	0	1	JGAF	
Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CCCC(=O)O)n1	8623104	JOZOOGCQCXQFGD-NNWRFLSQSA-N	465.598	3.067	0	1	JGAF	biogenic
CN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc5ccccc45)CO[C@H]32)cc1	25423514	QHPJKWSDKLREMD-KEZOAJOQSA-N	485.548	3.088	0	1	JGAF	biogenic
CCN(C)C(=N)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1	26180686	OEFDHQAKZXNPIC-UHFFFAOYSA-N	488.013	3.245	0	1	JGAF	
Cc1ccc2c(c1)C(=O)N(CCCCN1CCC(n3c(=O)oc4ccccc43)CC1)S2(=O)=O	26494163	MQRCKTYDHDXFKE-UHFFFAOYSA-N	469.563	3.165	0	1	JGAF	
COc1cccc(-c2c3n(c(=O)n(C[C@H](N)c4ccccc4)c2=O)[C@H](c2ccccc2)CO3)c1	28136553	AFMDTFNICURUOZ-GOTSBHOMSA-N	455.514	3.367	0	1	JGAF	
CCOC(=O)[C@H]1C(=O)C[C@](O)(c2ccccc2)[C@H](C(=O)OCC)[C@H]1c1ccc(N(C)C)cc1	31870679	VFUJCGSMUUQBOA-HZLPDVBGSA-N	453.535	3.055	0	1	JGAF	
COc1cc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2O)c(OC)c(OC)c1OC	40429530	HNIOSSJHJWPZHU-UHFFFAOYSA-N	478.450	3.234	0	1	JGAF	
C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)N[C@H](C)c2ccccc2)c1	40918639	GMDYTHKRAOIPNR-LSDHHAIUSA-N	459.472	3.346	0	1	JGAF	
CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CCC4(CC3)CNC4)cc2c1=O	58468581	VYVBDDCCTCQFCD-UHFFFAOYSA-N	468.001	3.136	0	1	JGAF	
O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)C1=O)N1CCCC1	73168649	HGYNRTXIEPNGGS-ZDUSSCGKSA-N	488.056	3.022	0	1	JGAF	
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C1CC1	95562101	NDXPOARUSJMOJN-CQSZACIVSA-N	453.370	3.228	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CCN(CC2CC2)CC1	95666666	QPSAJUCYWZOCKK-QFIPXVFZSA-N	454.615	3.398	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95679668	JFPPLBDEZKVONP-QQMNAOGKSA-N	459.587	3.168	0	1	JGAF	
COc1ccccc1NC(=O)Nc1ccc2c(c1)OC[C@H](C)NC[C@@H](C)[C@H](OC)CN(C)C2=O	95687552	IRXSGRIJJAGSTK-SAHWJRBASA-N	470.570	3.433	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95700645	LNRIBOHVYUDTIQ-SFYKDHMMSA-N	489.638	3.174	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCc3ccccc3F)CC[C@@H]21	95793515	ZXWNELSBOUURIZ-APTRMMRNSA-N	495.551	3.261	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H]1CN(C)C	95855435	RKKXJKOURJKNHL-PONJGIIJSA-N	458.534	3.251	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1	95859334	NTEVSKAXALQJHX-LLJLJFOGSA-N	494.592	3.419	0	1	JGAF	
CCN1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)NC1Cc3ccccc3C1)[C@@H]2CO	95864624	BMDYACUAAJXQRK-ZDEZRRDYSA-N	473.617	3.073	0	1	JGAF	
COc1ccc2c(O[C@H]3CN[C@H](C(=O)O)C3)cc(-c3csc(NC(=O)C(C)C)n3)nc2c1	98207914	IKWNXRAYNMPEFW-DYVFJYSZSA-N	456.524	3.155	0	1	JGAF	in-vitro
CC(C)(C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	100066022	QTLNSFMROWVHJU-SVAGDBCYSA-N	466.548	3.057	0	1	JGAF	
CN[C@H]1C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Cn2cc(C(C)=O)c3ccccc32)C1	148128852	ZMDPLWWSKJJDIC-JTSKRJEESA-N	484.959	3.142	0	1	JGAF	
C[C@H](NC(=O)c1cnn(C)c1N)c1ccc(O[C@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1	169709557	CQMOPXNFBCNFKE-JTSKRJEESA-N	476.581	3.335	0	1	JGAF	
O=C(NCc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cn1)c1cnc2[nH]ncc2c1	206009914	LQUDNHDFESTRSO-UHFFFAOYSA-N	477.424	3.014	0	1	JGAF	
O=c1nc(OC[C@H]2COc3ccccc3O2)cc2n1CCc1cc(OCc3ncco3)ccc1-2	209710920	KOFNUIWUZLHIFS-GOSISDBHSA-N	459.458	3.252	0	1	JGAF	
C[C@@H](CC(N)=O)N[C@@H](c1ccc(Cl)c(C(=O)c2ccc3c(c2)OCC(=O)N3)c1F)C1CC1	220730702	RPBSFZDTDMVZQT-KPWVOAKYSA-N	459.905	3.346	0	1	JGAF	
COc1ccc(COc2nc(N3C[C@H]4C[C@@H]4C3)ncc2C(=O)N[C@H]2CC[C@H](O)CC2)cc1Cl	261108278	HTHPJFXWRQIPGG-BRSBDYLESA-N	472.973	3.207	0	1	JGAF	
O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1	299876859	GJJCLKGSDJTBRD-YTFSRNRJSA-N	454.567	3.179	0	1	JGAF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1	586935212	GWRXQPKSROSLSG-SNVBAGLBSA-N	499.895	3.227	0	1	JGAF	
O=C(c1ccc2nc(/C=C/c3c(F)c(F)c(F)c(F)c3F)[nH]c2c1)N1CCN(CCO)CC1	587133957	GCUFBVWOEJZLMD-DUXPYHPUSA-N	466.410	3.179	0	1	JGAF	
COC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587581845	JGBTZOMHKTXNGR-REIDKSKDSA-N	455.463	3.275	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(-c3nccc(N4CCOCC4)n3)c(=O)c3ccccc23)c(O)c1	587667713	QVOVGLIZCBAVJA-UHFFFAOYSA-N	472.549	3.231	0	1	JGAF	
Cc1cc(F)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C[S@@]3(=O)=NCCCCN3C(=N)N2)c1	653794133	WWGKDRARRKPDPH-GFJKYASSSA-N	462.526	3.152	0	1	JGAF	
COCn1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)nn1	963027124	WYQAMYYHSXNACI-TZIWHRDSSA-N	465.897	3.258	0	1	JGAF	
COc1cccc(NC(=S)NC[C@@]23C=C[C@@H](O2)[C@@H]2C(=O)N(c4ccccc4Cl)C(=O)[C@@H]23)c1	1857547675	HHLCZZUABXVMGX-ISJRUSPKSA-N	469.950	3.148	0	1	JGAF	
C[C@@H]1O[C@H](OCCCCCCC[C@H](O)CC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12	2356345008	IHRBCDQOWOHXDO-IGEVUGAUSA-N	477.554	3.382	0	1	JGAF	
COc1cc(C2=N[C@H]([C@@H]3SC[C@H]4[C@H]5SC[C@@](C)(C(=O)N34)N5C)CS2)c(O)c2ccccc12	2356436043	YMNOSVQKCORTHR-WARQDNIVSA-N	487.672	3.463	0	1	JGAF	
CCCCCC[C@H](C)[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O1	2356522031	URWKWOOBBPTCLZ-SPNOPHAYSA-N	467.651	3.085	0	1	JGAF	
Cc1cc2cc3c(c(O)c2c(O)n1)-c1c2c(c4oc5c(c(=O)c4c1O)[C@H](O)CC[C@H]5O)OCO[C@@H]2C3	2356619276	ZAFCJCOJXXHALN-JHJVBQTASA-N	491.452	3.258	0	1	JGAF	
CCC(=O)CC[C@H](C=C[C@@H]1[C@H](OC(C)=O)C[C@@H](O)[C@@H]1CC=CCCCC(=O)O)OC(C)=O	2356815169	CPIJHEBONZDQHV-XNBWIAOKSA-N	452.544	3.364	0	1	JGAF	
O=C([C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCN(c2ccccc2F)CC1	9153357	SGZSUARORJIAKV-IBGZPJMESA-N	477.588	3.257	0	3	JGAF	
CN(C)C(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)c1	61905991	JLCQXHMWJTWNEO-UHFFFAOYSA-N	497.555	3.411	0	3	JGAF	
CC1=C2N=C(N)N(Cc3ccccc3)[C@H](Cc3ccccc3)[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1	203471209	IFJRRPJVEZITSV-AOYPEHQESA-N	492.583	3.071	0	3	JGAF	
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N[C@H](CC(=O)O)c1cccc(Br)c1)C(=O)C2	251168491	OCTVJPVMQRBIAV-ZBQZNYHESA-N	458.374	3.280	0	3	JGAF	
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)c21	2459250	PKUPOUQUNSQXLM-UHFFFAOYSA-N	467.341	3.320	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1cc3c(cc1[C@@H](OC(C)=O)[C@H]1COC(=O)[C@H]1C2)OCO3	5665645	XJTXBUKLGQCZHC-CKJXQJPGSA-N	456.447	3.058	0	1	JGAF	
Cc1onc(-c2ccccc2)c1CN1CC[C@]2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12	14976816	LRFQUBGMBUXPCJ-DEOSSOPVSA-N	465.893	3.405	0	1	JGAF	
O=S(=O)(CCc1cc(F)c(F)c(F)c1)CS(=O)(=O)CCc1cc(F)c(F)c(F)c1	28640209	HUSVNCLSMGZUPO-UHFFFAOYSA-N	460.417	3.094	0	1	JGAF	
Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	36479959	LMFGSQQNPNWSKV-RBBKRZOGSA-N	455.536	3.075	0	1	JGAF	
Cc1cc(OCCN2CCOCC2)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]	43120469	PRIXMKFORFZRFU-UHFFFAOYSA-N	469.488	3.098	0	1	JGAF	
COc1ccccc1N1CCN(C[C@@H]2CO[C@@](CN3CCCCC3=O)(c3ccccc3)O2)CC1	64531795	HCVFJHZVTICJEK-YIXXDRMTSA-N	465.594	3.098	0	1	JGAF	
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cc(F)ccc1C(=O)N2C	66079601	VOMMOJXYDRSJDB-UHFFFAOYSA-N	477.544	3.478	0	1	JGAF	
CC[C@@H](c1nc2nccnc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1	72118011	ULLIDGFWOISZCL-QFIPXVFZSA-N	470.577	3.486	0	1	JGAF	
CCNc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2cc(OC)c(OC)cc12	82131308	GWOPKXPGMWDYSE-UHFFFAOYSA-N	451.527	3.130	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@@H](C)O	82220498	DPKBZFQFPMKZMG-AGHHOFFYSA-N	485.650	3.398	0	1	JGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C(C)C	82236153	MATYRKVTQODJJN-UPVQGACJSA-N	486.657	3.201	0	1	JGAF	
Cc1ccc2oc(=O)n(CCCCn3cc(CCCCC[C@@H]4SC[C@H]5NC(=O)N[C@H]54)nn3)c2c1	87613111	LIWDYWLHGFRYPL-BVYCBKJFSA-N	484.626	3.243	0	1	JGAF	
Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3c(F)cccc23)CC1	95557856	GWVFJNPANMKQSY-QGZVFWFLSA-N	487.959	3.263	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(Cc2cncnc2)C[C@H]1C	95690234	DRUGZYWRQAVALM-YDIMBITNSA-N	498.628	3.013	0	1	JGAF	
CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H]1C	95864653	YIYNHBKARVHKQG-PMAPCBKXSA-N	488.629	3.493	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cc(F)cc(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21	95888487	RHORCFGZVVYMBQ-QRFRQXIXSA-N	460.433	3.072	0	1	JGAF	
COCc1nc(C)nn1-c1cc(N2CC(c3nc4ccccc4n3C)C2)nc(C(F)(F)F)n1	143099218	ARZUAUVSUQBJBO-UHFFFAOYSA-N	458.448	3.021	0	1	JGAF	
O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H](N3CCCCO3)CC2)C1	149089063	ZPEGBJQITATVFP-KDURUIRLSA-N	492.546	3.200	0	1	JGAF	
O=S(=O)(N[C@H]1CCCN(c2nc(Cl)nc3cc(N4CCOCC4)ccc23)C1)c1cccs1	199440571	FGFIEWAMRZGKMB-HNNXBMFYSA-N	494.042	3.129	0	1	JGAF	
O=C([C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCC[C@H]1CO	207217396	OLAUPKOZJOADTR-OCCSQVGLSA-N	481.603	3.426	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](C)[C@@H](O)c3ccccc3)N(C(=O)c3ccco3)C2)c1	299877006	GOVCIRZOPABOBU-DGRZLQMBSA-N	478.545	3.326	0	1	JGAF	
CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	299877970	IDOORJDZQLOLGS-YXVMOUGDSA-N	471.506	3.448	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C)c(Br)cc3[nH]2)[C@H](C)O)cc1	586939475	URGLYYKYYWSXRL-APPDUMDISA-N	454.346	3.043	0	1	JGAF	
Cc1cccc(-n2c(N)c(NC(=O)c3c(C)c(O)c(C)c4c3OC(C)(C)C4)c(=O)n(C)c2=O)c1C	653802226	XGVSZUDWMCBWEF-UHFFFAOYSA-N	478.549	3.023	0	1	JGAF	
COc1ccc2c(c1)sc1nc(C(=O)NCc3cn(Cc4ccc(OC)c(OC)c4)nn3)cn12	1772641857	CSPOEKNXBSGTBZ-UHFFFAOYSA-N	478.534	3.145	0	1	JGAF	
COc1ccccc1-n1c(O)nc2c(C(=N)NO)nc(-c3ccc(Br)cc3)nc21	1857545952	PFJSJUYWAWXXBP-UHFFFAOYSA-N	455.272	3.263	0	1	JGAF	
COC[C@@H](C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(C)=O)C2	1857588028	CLOSQPDXGHYOFH-OAHLLOKOSA-N	475.540	3.154	0	1	JGAF	
CO[C@@H]1[C@H](C)[C@H]([C@H](C)[C@@H]2O[C@]3(CCC(C)(C)O3)C[C@](C)(O)[C@@H]2C)O[C@](O)([C@@H](C)C(=O)O)[C@H]1C	2356696168	MEKKDXQUNDMCLK-DUIXDYSASA-N	472.619	3.179	0	1	JGAF	
CCCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1	2356854936	QXKXHOSRJREABJ-YSFYHYPLSA-N	481.678	3.475	0	1	JGAF	
CC(C)CCNC(=O)[C@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N	4388345	VZYADZNYZDPHDV-IBGZPJMESA-N	487.557	3.102	0	3	JGAF	
CC[C@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1	786747	MHKNJQBGYBXQIV-LQGLAIQGSA-N	498.668	3.201	0	1	JGAF	
CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21	2488010	KXDWOVGLBFZSOX-UNMCSNQZSA-N	471.598	3.059	0	1	JGAF	
Cc1cccc(N2CCN(C(=O)c3ccc(NC4=N[C@H]5CS(=O)(=O)C[C@@H]5S4)cc3)C[C@@H]2C)c1	15941335	GXTRIRGTPOEBOM-HSQYWUDLSA-N	484.647	3.026	0	1	JGAF	
CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1	16052415	BWKAHABETZLDBG-AHKZPQOWSA-N	478.568	3.234	0	1	JGAF	in-vitro
O=C(O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2[C@]12CCN(CC1CC1)[C@@H](C4)[C@]2(O)C3	27415560	CSUXYXHTJTUDSO-YCSSOCCXSA-N	458.514	3.271	0	1	JGAF	
COc1cc(C[C@H]2CCOC2=O)c(-c2cc3c(cc2COC(C)=O)OCO3)c(OC)c1OC	27631105	POVBLNWHXCENPI-CQSZACIVSA-N	458.463	3.277	0	1	JGAF	
O=C(NCC(F)(F)F)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1	34840681	IVARDFDBTMUCOJ-UHFFFAOYSA-N	464.473	3.472	0	1	JGAF	
C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@]1(O)C(=O)COC(=O)C(C)(C)C	36384935	JWRMHDSINXPDHB-QEGZFWPESA-N	494.575	3.441	0	1	JGAF	
CC(=O)NCCn1c(=O)c(-c2cccnc2)nc2ccc(NCc3ccc(F)c(Cl)c3)nc21	40429330	XJFLMHKMZJEILW-UHFFFAOYSA-N	466.904	3.394	0	1	JGAF	
COCCNC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccccc1F	82153048	NZVDYPOOTIDQNX-UHFFFAOYSA-N	468.529	3.355	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)[C@H]1[C@H](C)N1C)CC2	95557102	RYKLWHBNLXWTRN-UZFPGBGGSA-N	470.591	3.268	0	1	JGAF	
CC(C)NC(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)O[C@H]1CO	95675507	MGIGDAYWWJNGIV-VABKMULXSA-N	455.555	3.101	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1	95888670	KWUJGHWBESEPAX-RCZSKKKRSA-N	457.571	3.112	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NC3CCCC3)O[C@@H]1CO2	95891872	LQKUFEFGQNIODA-SYYKKAFVSA-N	457.571	3.255	0	1	JGAF	
CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(C)cc1	95899238	VKCFDPYGFDYBIC-JXQFQVJHSA-N	484.609	3.428	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1)NCCc1ccccc1	95900861	YWCZLJIWAJYPHK-QNKJOHNESA-N	464.562	3.169	0	1	JGAF	
COc1ccccc1N1C(=O)[C@@H]2[C@@H](c3cccs3)N[C@@](Cc3ccccc3)(C(=O)O)[C@@H]2C1=O	101314547	XLSGURSRPQNADZ-UPUUWEMXSA-N	462.527	3.273	0	1	JGAF	
CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(F)cc3)CCC1)N(N)CC2	114980319	XTDZVWGLXYIWLK-HSZRJFAPSA-N	461.603	3.429	0	1	JGAF	
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4CC[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1	169303230	ZEIXKQRXYSHDPA-LCLYZWHDSA-N	488.554	3.446	0	1	JGAF	
C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	255199619	BHTRKEVKTKCXOH-IDQDOWIFSA-N	499.714	3.397	0	1	JGAF	
C/C=C(\C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@@H]2CC[C@H](OC(=O)/C=C/[S@](C)=O)[C@H](C)[C@]21C	257565421	VIUDBOBKMBZVGZ-RNRAHAMJSA-N	464.580	3.366	0	1	JGAF	endogenous,in-man
Cn1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)n1	261079568	BMLUECIKNCZOMW-RHNCMZPLSA-N	489.546	3.264	0	1	JGAF	
COc1cncc(N2CCc3nc(NC(=O)NCCc4cn(CC(C)C)cn4)sc3C2)c1	473135162	LXBHWFWHYWJUPX-UHFFFAOYSA-N	455.588	3.326	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)c(F)c(F)c3[nH]2)[C@H](C)O)cc1	586939825	XIUNJVLAJJPRIJ-AYVTZFPOSA-N	476.299	3.013	0	1	JGAF	
CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2c(F)cnc(Br)c2[nH]1	586965731	WXHPMIKGZIIJPC-UHFFFAOYSA-N	451.329	3.316	0	1	JGAF	
CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cccc(I)c3[nH]2)s1	587023474	CENSGDYCDKOGKR-UHFFFAOYSA-N	457.297	3.957	0	1	JGAF	
CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	587112388	GKKATHFRYAHXOC-NRFANRHFSA-N	496.511	3.002	0	1	JGAF	
CC[C@@H](c1nc2ccc(S(=O)(=O)CC)cc2[nH]1)n1cc(I)c(C)n1	587185450	URKVSNMPFYAFLG-HNNXBMFYSA-N	458.325	3.465	0	1	JGAF	
COCCCNC(=O)C1=C(N)Oc2ccccc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587758569	YGBSJMLFRQINBY-JCQPUDPBSA-N	490.373	3.081	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1cc(SCC(=O)O)ccc12	587842734	FWAKLLQSZIKUEW-AYLIAGHASA-N	451.317	3.495	0	1	JGAF	
COc1ccc([C@]2(c3cccc(S(C)(=O)=O)c3)NCCc3ccc(C(=O)N(C)C)cc32)cc1	962930853	MTVANXWPOFMFCY-AREMUKBSSA-N	464.587	3.238	0	1	JGAF	
COc1ccc(C(=O)[C@H]2C(=O)c3ccccc3[C@]23NCCc2c(C(=O)O)cccc23)cc1OC	963122396	MPHNAWOVEXASAC-HOFKKMOUSA-N	457.482	3.487	0	1	JGAF	
C[C@H](C(=O)O)[C@@H](O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356660655	PMXZVSUHLJMDNF-BRVSSHRESA-N	466.659	3.446	0	1	JGAF	
CNC(=N)N[C@@H]1CCC[C@@H]2CC[C@H]([C@H](O)C[C@@H](CCc3ccc(O)c(OC)c3)OC(C)=O)C[C@@H]21	2356777920	HOPPGXHNKOVFBD-PKFWNARXSA-N	475.630	3.345	0	1	JGAF	
COC(=O)CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1	8671333	JWZASFRGICXVJY-UHFFFAOYSA-N	486.656	3.184	0	3	JGAF	
COc1ccc([C@@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)N(C)Cc4cn(C)nc4C)=C(Cl)C3=N2)cc1	104007459	PDVBZVSPRRXPET-IRXDYDNUSA-N	496.921	3.441	0	3	JGAF	
O=C(Nc1ccc(F)cc1)[C@H](c1ccnc2ccccc12)N1CCN(CC(=O)N2CCCC2)CC1	199247470	JCHQQNHLYUQEFV-SANMLTNESA-N	475.568	3.294	0	3	JGAF	
CSc1ncccc1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@H](C)O	786229	DPKBZFQFPMKZMG-RBDMOPTHSA-N	485.650	3.398	0	1	JGAF	
COc1ccccc1CNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2c1=O	6296493	PRZUHBMTEAPDRO-UHFFFAOYSA-N	489.553	3.218	0	1	JGAF	
O=C(CC[C@@H](NS(=O)(=O)c1ccc2oc3ccccc3c2c1)C(=O)O)NCCc1ccccc1	13912073	HDHGKKSSTJLVPS-OAQYLSRUSA-N	480.542	3.457	0	1	JGAF	
O=C(NCCN1CCCCC1)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2	14964803	XRDHEAXJZUCXTL-UHFFFAOYSA-N	485.606	3.280	0	1	JGAF	
COc1ccc([C@H]2N[C@](Cc3ccccc3)(C(=O)O)[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]23)cc1	20138373	GTMRZIYMPDYDDK-TZKYFUQOSA-N	474.488	3.351	0	1	JGAF	
O=C(O)C[C@H](c1ccc2c(c1)OCO2)C1CCN(C(=O)Cc2ccc3c(n2)NCCC3)CC1	28383131	HSMQBZPQSRBQMS-FQEVSTJZSA-N	451.523	3.208	0	1	JGAF	
COc1cc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc(C(N)=O)cc2)cc(OC)c1	28564463	GXCOLIXQPNXNFU-BXVZCJGGSA-N	488.500	3.229	0	1	JGAF	
C[C@@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)N1CCN(C)CC1)n2C)c1ccccc1	28822418	YORQISSGMDZWMJ-GOSISDBHSA-N	495.591	3.263	0	1	JGAF	
CC[C@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)O)c1	28895217	TUWGPTVZDXFRTK-MJGOQNOKSA-N	487.940	3.025	0	1	JGAF	
C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN(CCCc1ccc(F)cc1)CC1CC1	29039055	VIBMAXOUSNSFOR-KOSHJBKYSA-N	495.603	3.232	0	1	JGAF	
CC(C)NC(=O)C[C@@H]1c2nc(NC(=O)C3CCC3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO	36356459	BIHLRFWMEHISLW-DBIZRQCHSA-N	463.644	3.212	0	1	JGAF	biogenic
N[C@@H](CC(=O)N1CCC[C@H]1CNc1nccc(C(F)(F)F)n1)Cc1cc(F)c(F)cc1F	43018896	CFVLTHWWHSQOCF-OLZOCXBDSA-N	461.410	3.276	0	1	JGAF	
COC(=O)c1cccc(OCCNC2CCN(C[C@H](O)c3ccnc4ccc(OC)cc34)CC2)c1	45324214	BBBVMVOMTBLAOZ-SANMLTNESA-N	479.577	3.196	0	1	JGAF	
COC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](NCCCN)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O	64459436	MYDCHOWQWXGJOS-HWVUQVAQSA-N	494.632	3.024	0	1	JGAF	
CN(C)CCOCCOC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1	82085564	ZLFNQOKHFUIMTE-JOCHJYFZSA-N	451.523	3.221	0	1	JGAF	
CC(=O)O[C@@H]1OC(=O)C=C1[C@H](O)C[C@H]1[C@@](O)(CO)CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	86003213	QNZZHRCSGTYEAW-YEQGCQIUSA-N	478.626	3.492	0	1	JGAF	in-man
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCC2)Oc2cc(-c3ccccc3)ccc2S1(=O)=O	95701453	KPINVLYUEKWZEH-IMWIBFENSA-N	486.634	3.381	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1	95854519	ATJIIPBEGAKQFE-GSHUGGBRSA-N	498.455	3.241	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CCN(C(=O)c2cccnc2)CC1	95865977	WJVLRNHIOVMRRO-QFIPXVFZSA-N	491.592	3.213	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CC1CC1)CC31CCN(C(=O)NC(C)C)CC1	95868835	LEIOISKCRQDRRT-QFIPXVFZSA-N	482.625	3.314	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccccc3)[C@@H]2N1Cc1ccccc1OC	100107419	DYDQABCDUPMFKJ-RCSLSSAFSA-N	499.611	3.370	0	1	JGAF	
O=C(O)COC/C=C\C[C@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H]2C[C@@]1(c1ccc(F)cc1)CO2	100757552	OJCXSLRBKTUEHO-BWEPPOHYSA-N	493.528	3.016	0	1	JGAF	
NS(=O)(=O)Oc1ccc2c(c1)CN(C(=O)c1cccc(N3CCc4ccccc4C3)c1)CC2	103301349	MQPHRHCQWIJRRN-UHFFFAOYSA-N	463.559	3.030	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](CO)CC(C)C	104559616	ZEAYBKAIHWPBGY-HJOGWXRNSA-N	474.642	3.327	0	1	JGAF	
COc1cc([C@H]2[C@H](C(=O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN(C)C)ccc1O	110690792	TYGIQOSQHHWZBJ-RPWUZVMVSA-N	482.577	3.257	0	1	JGAF	
O=C(NC[C@H]1CN(c2ccc(N3CCCC3=O)cc2)C(=O)O1)c1ccc(Br)s1	113065448	ODBNMTFTNNWNCT-AWEZNQCLSA-N	464.341	3.393	0	1	JGAF	
N#Cc1nc(C(=O)N[C@H](Cc2ccccc2)[C@@H](O)C(=O)O)c(O)c2ccc(Oc3ccccc3)cc12	146725026	PSHSWZKBKOJOFZ-PXDATVDWSA-N	483.480	3.391	0	1	JGAF	
O=c1c(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)coc2ccc(Cl)cc12	222047542	ZPXFPZAOEKCBHP-AUEPDCJTSA-N	457.943	3.308	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(Br)c(C)c3[nH]2)[C@@H](C)O)cc1	586939821	XIOZTRLYGAUTGA-PIGZYNQJSA-N	454.346	3.043	0	1	JGAF	
COC(=O)c1ccc2nc(-c3cc(S(=O)(=O)N4CCc5ccccc54)ccc3OC)[nH]c2n1	586956695	SITYPOVPVDZFSC-UHFFFAOYSA-N	464.503	3.172	0	1	JGAF	
COC(=O)c1ccnc2[nH]c([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)nc12	587108714	PZMYGXUFTQMRML-CYBMUJFWSA-N	454.430	3.289	0	1	JGAF	
CN1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(S(C)(=O)=O)c2)CC1	587605229	BNKMIBYVFDDGQF-BVAGGSTKSA-N	494.569	3.250	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H]([C@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12	587832439	JTZGPOQDWHWBBQ-CVPOISMHSA-N	472.351	3.346	0	1	JGAF	
CC[C@H](C1=Nc2ccccc2S(=O)(=O)N1c1ccc(F)cc1)n1cnc2c(N)ncnc21	1857611368	SMKQEYQYYIACKV-MRXNPFEDSA-N	451.487	3.438	0	1	JGAF	
CC(C)[C@@H](O)CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356313429	YXZLPNDTHIUGCM-HJVXNMNHSA-N	452.676	3.352	0	1	JGAF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2C(=O)COS(=O)(=O)O	2356342658	CBOVWLYQUCVTFA-HGDYXINXSA-N	492.612	3.142	0	1	JGAF	
O=C(NC1CCCCC1)N[C@@H]1C[C@@H]2C(=O)Nc3ccc(C=Cc4ccccn4)cc3C(=O)N2C1	2356586825	PDBANMLIXJIPJK-NFBKMPQASA-N	459.550	3.419	0	1	JGAF	
C[C@@H]1C(=O)[C@H](C)[C@H](Nc2ccccc2C(=O)O)[C@H](C)[C@H](c2cc(O)cc(O)c2)OC(=O)C[C@H]1O	2356764398	FJQZRIZEYZKFCA-JZURPAKKSA-N	471.506	3.103	0	1	JGAF	
COc1cccc(CCNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)c1OC	790971	PIGKDCOSKLHCCW-GMAHTHKFSA-N	496.608	3.033	0	1	JGAF	
CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(OC)cc3)[C@@H]2NC(=S)N1CCOC	2962871	PJKVXSZJEWJYLU-REHUZNOOSA-N	471.579	3.335	0	1	JGAF	
CCN(Cc1ccc2nc(CO)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	13726093	XTMZVZPWKJRHTQ-QFIPXVFZSA-N	499.951	3.455	0	1	JGAF	
COc1ccc([C@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1	26825892	VSZCPPJUXDZYLB-URXFXBBRSA-N	456.564	3.379	0	1	JGAF	
O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)c1c[nH]c2ccc(Br)cc12	27558574	ZCGGGDYAYUUUQM-SFHVURJKSA-N	454.280	3.407	0	1	JGAF	
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CSC[C@H]2C(=O)NCCCCC(=O)O)cc1	28363089	KUCVPMRGKUEUCN-NRFANRHFSA-N	498.605	3.454	0	1	JGAF	
CCCCCC[C@H](O)/C=C/C(=O)O[C@H]1[C@H](C)O[C@]2(C)[C@@H](OC(C)=O)[C@H](C)C(=O)O[C@H]2[C@@H]1C	40848781	ZLZXAWHFKFHHNF-MLIBADTPSA-N	454.560	3.092	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C[C@@H](C)C(F)(F)F)CC[C@@H](N[C@@H]2CCOC[C@H]2F)C1	66073732	DWWWMCPBDXIVTJ-UQFOIGQWSA-N	491.570	3.298	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)OC2CCCC2)CC[C@@H](N[C@H]2CCOC[C@H]2F)C1	66098435	GUJFTIKXJGHRCG-VRAIMWCGSA-N	465.610	3.262	0	1	JGAF	
Cc1ccc(-c2c(CC(=O)N3CC[C@H](S(C)(=O)=O)C3)c(C)nc(CC(C)C)c2CN)cc1	66157159	DQFGEAAYOZODMT-FQEVSTJZSA-N	457.640	3.211	0	1	JGAF	
COc1cccc(NC(=O)N2CCC(Nc3ncc(C(=O)c4ccccc4OC)c(N)n3)CC2)c1	72175647	PWGHZIQURRBSMY-UHFFFAOYSA-N	476.537	3.415	0	1	JGAF	
Cc1ccc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)OCCOCCN(C)C)co2)cc1	82069195	JLVJNVPCYMREJR-JOCHJYFZSA-N	465.550	3.113	0	1	JGAF	
COc1cccc(CNc2nc(NCCCN3CCOCC3)c3cc(OC)c(OC)cc3n2)c1	82124934	MDSZLOSFJVOYSO-UHFFFAOYSA-N	467.570	3.402	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1	82198720	NDJDZKLYRYWUSO-NQAVQENRSA-N	498.557	3.277	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2c(-c3ccccc3)noc2C)C1	82200355	JNBKMAAXEHPJMS-CBPXPLCBSA-N	469.582	3.470	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccnc1)C[C@H](C)[C@H](OC)CN(C)C2=O	95680790	BQGUFPTYIISMOH-AXHZCLLHSA-N	468.598	3.436	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCC2)Oc2cc(-c3ccccc3)ccc2S1(=O)=O	95701449	KPINVLYUEKWZEH-YDIMBITNSA-N	486.634	3.381	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95703446	CZTPXHMWXQRNRF-RZXDAQRISA-N	451.567	3.341	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(C)=O)CC31CCN(C(=O)Nc2c(C)noc2C)CC1	95865050	RRUMNLOIXHQRSI-HXUWFJFHSA-N	481.553	3.243	0	1	JGAF	
Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(S(=O)(=O)c5cccc(F)c5)C[C@@H]34)cc2)cc1	95866066	FHQZFQVDMAZEJQ-BFLUCZKCSA-N	480.561	3.161	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1nccs1)CC31CN(C(=O)CC2CC2)C1	95868801	QPHOOILMIBTHSE-FQEVSTJZSA-N	466.607	3.073	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(-c5cccnc5)cc4)[C@@H]3C2)cc1	95873916	JHYUJJSFJLZMMC-VJGNERBWSA-N	493.629	3.371	0	1	JGAF	
CCCN1[C@H](C(=O)NC2Cc3ccccc3C2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]21	95884537	OSYNMQZPZHDZRS-KWNVVKLJSA-N	487.644	3.463	0	1	JGAF	
COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1	95891556	GYUGZRURJGTLND-YFVAEKQCSA-N	474.460	3.161	0	1	JGAF	
CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1	95899237	VKCFDPYGFDYBIC-XLNZFTOWSA-N	484.609	3.428	0	1	JGAF	
Cc1noc(C)c1NC(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@@H]1CO	95908105	PLXQZJRBLQQGKU-JCGIZDLHSA-N	485.368	3.335	0	1	JGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(Cc3ccccc3C#N)CC2)C1	118805297	BVRPIDFGHQWSEA-UHFFFAOYSA-N	477.576	3.282	0	1	JGAF	
CN1CCc2nc(NC(=O)c3cccc(OCC(=O)Nc4ccc5[nH]ncc5c4)c3)sc2C1	200023593	UTPIVBNPUFAUFL-UHFFFAOYSA-N	462.535	3.277	0	1	JGAF	
C[C@H]1CN(Cc2ccc(OC(F)(F)F)cc2)C[C@@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1	205434043	LJAXHJPWGMYUHE-KSSFIOAISA-N	477.487	3.446	0	1	JGAF	
CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1	254003386	YKABHUXQCDNVQB-UDZXTKBFSA-N	498.627	3.349	0	1	JGAF	
CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)CNC(=O)C=CC[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O	299804932	RTSBARBUFDAAGJ-VDHDFLCVSA-N	498.620	3.424	0	1	JGAF	
CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(I)cnc2[nH]1	586965296	MPTYHEHKKZMCFM-UHFFFAOYSA-N	480.339	3.019	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(C4CCC(N)CC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587256719	OYIYDBLZCVOASG-UHFFFAOYSA-N	480.594	3.146	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H]1OC(C)(C)O[C@@H]1CO[C@]21COC(C)(C)O1	587840257	XLJJGOGDVJUHGZ-YBDGZFPISA-N	472.351	3.347	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1[C@@H](c1nc2ccccc2[nH]1)S(C)(=O)=O	963150839	SPBIKNHZNFLXRN-UXLLHSPISA-N	492.579	3.093	0	1	JGAF	
NC(=O)Cn1cc([C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(-c2ccccc2)n1	963172072	KSSRZPIUEBRFRU-FOIQADDNSA-N	478.858	3.396	0	1	JGAF	
CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc(-n3ncc4cc(Cl)cnc43)cc2NC2COC2)CC1	1772592846	ZXVITUKHTLCWCU-JCNLHEQBSA-N	484.988	3.339	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cn1ccc(C(F)(F)F)n1	1857606655	JEYGVVJNXSVOAG-UHFFFAOYSA-N	471.443	3.184	0	1	JGAF	
OC[C@@H]1[C@H](O)C[C@@H](NCc2cccc(Cl)c2)[C@@H]1Cc1ccnc(COc2ccccc2)n1	2356338139	OBARXWKEQZDMOD-UEQSERJNSA-N	453.970	3.399	0	1	JGAF	
CCCC[C@H](O)[C@H](O)C=CC=C(CCCC[C@@H]1N[C@H](C)CCC[C@@H]1CC(=O)O)C[C@@H](O)CO	2356352476	UXJFWCPQNHCSNL-GMSQFYHQSA-N	469.663	3.306	0	1	JGAF	
CCCCCc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21	2356408878	RLNFNROPMJJITF-AALKPMTMSA-N	476.610	3.209	0	1	JGAF	
CCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCN2CCOCC2)cc1	20643650	SRZDOHIRFNZTJS-UHFFFAOYSA-N	452.580	3.022	0	3	JGAF	
O=C(NCc1ccccc1Br)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1	788313	QIZWAEALEORSKI-DENIHFKCSA-N	495.377	3.355	0	1	JGAF	
CCN1CCC[C@@H]1CNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccccc1F	4799175	FLRUFVDCQWYYCK-GRFCFPJTSA-N	469.557	3.354	0	1	JGAF	
Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CNc2ccccc2)C(=O)O)cc1	13587695	BBVZGZMKVCDKNO-QHCPKHFHSA-N	489.638	3.494	0	1	JGAF	
CCN(CCCNC(=O)c1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1)c1ccccc1	15786795	YEKJRZRVJFUWPZ-UHFFFAOYSA-N	462.959	3.343	0	1	JGAF	
Cc1ccc(S(=O)(=O)N2CCN3C(=O)c4cc(-c5ccccc5F)ccc4NC(=O)[C@H]3C2)cc1	25207497	QVYCPHPWAILZEQ-HSZRJFAPSA-N	479.533	3.269	0	1	JGAF	biogenic
CC[C@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccccc3OC)c(=O)[nH]c2c1	28640964	XVEPJFIVQHHILT-NRFANRHFSA-N	478.593	3.131	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(Cl)cc4)n3)nc2n(CCC)c1=O	29061345	LEFONFHFOHMHTQ-UHFFFAOYSA-N	483.960	3.170	0	1	JGAF	
CO[C@@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C	34148880	WBLGUPWFEQAHGH-WBXSSHPKSA-N	487.593	3.009	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CC(C)(C)C)CC[C@@H](N[C@H]2CCOC[C@H]2F)C1	66139857	PJPVOQRRYRUQSI-ZLVBRZICSA-N	451.627	3.146	0	1	JGAF	
CN(C)C(C)(C)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82080993	IJHSKLRQLGECMD-LJQANCHMSA-N	479.533	3.295	0	1	JGAF	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1cccc(C)c1)C3	82196136	DWZXXMNISXOOHO-UHFFFAOYSA-N	462.472	3.373	0	1	JGAF	
CCCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1	82197567	CBKZBJUQKUEIKX-RPBOFIJWSA-N	479.621	3.294	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCC1)CC31CCN(C(=O)c2ccccn2)CC1	95868458	XJAWGRLEMACBHO-QHCPKHFHSA-N	488.588	3.421	0	1	JGAF	
CCC(=O)N1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccc(F)cc1	95881532	YUSKIZLEIJYDDG-ULDOEVFSSA-N	493.579	3.161	0	1	JGAF	
COc1cccc(NC(=O)C[C@H]2CC[C@@H]3[C@H](COc4ccc(NC(C)=O)cc4C(=O)N3C)O2)c1	95888373	SHORXKAHAPWGHI-LSWJPFSZSA-N	467.522	3.063	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C(=O)N2C)O1	95891940	CWTLFDNKNGGUPO-UZKOGDIHSA-N	484.528	3.377	0	1	JGAF	
CN(c1ccc(F)cc1)S(=O)(=O)[C@@H](Cc1ccc(NC(=O)C(=O)O)cc1)c1nc2ccccc2[nH]1	96258572	WSWCOBVBPXEGHQ-NRFANRHFSA-N	496.520	3.475	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H]4CN(S(=O)(=O)c5ccccc5)C[C@@H]3N4)cc2)cc1	100106812	UKFKVMSWOORXPH-QEIWAGNOSA-N	461.587	3.184	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@@H](N2CC(C)(C)C2)C3)c1	114194821	BGDPWRNLGPWWNO-DQEYMECFSA-N	494.661	3.370	0	1	JGAF	
CNS(=O)(=O)CCN[C@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21	117417221	RZZHJJDDKLMVJP-NRFANRHFSA-N	481.578	3.189	0	1	JGAF	
COCCN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1	144241830	NUDSNJDAHDDRHF-UHFFFAOYSA-N	457.538	3.168	0	1	JGAF	
CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@@](C)(O)C[C@@H](C)C/C=C\[C@H]3[C@@H]1O	169291853	FMVOQLPSYHHBLW-AXNKLSQWSA-N	465.590	3.246	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1cccc(Cl)c1	169362963	NXUBZENTAKDYCG-CNNODRBYSA-N	468.937	3.429	0	1	JGAF	
CC(C)(C)N(CC1CCN(C(=O)c2cc(-c3ccncc3)n3ncnc(N)c23)CC1)C(=O)O	169704064	ZRZLFEUAKYYETA-UHFFFAOYSA-N	451.531	3.004	0	1	JGAF	
O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(CCC(F)(F)F)n2)CN1	169707131	FXMHGIOAALFENL-LLVKDONJSA-N	450.339	3.476	0	1	JGAF	
CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cncc4cccnc34)cc2)CC1	221303365	RXZDSKOJWARNDI-UHFFFAOYSA-N	468.579	3.444	0	1	JGAF	
C[C@H](O)CNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1	299876223	FGZHQJACTNZRTK-BPUDTRNYSA-N	475.545	3.171	0	1	JGAF	
O=C(Nc1ccc(Br)cc1)N[C@@H](Cc1ccccc1)C(=O)NN1CCCCNC1=O	473101617	KETVMWVCNGMZIZ-SFHVURJKSA-N	474.359	3.019	0	1	JGAF	
CC1(C)[C@H]2CC[C@]1(C)C[C@@H]2NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CSCCN)C(=O)O	473114079	LVFHNJLSTSKIOI-YWSDPWDBSA-N	496.718	3.101	0	1	JGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(Cl)cc(F)c4[nH]3)c2c1)N1CCOCC1	586961616	SHVOTYHLOVCOSM-UHFFFAOYSA-N	462.890	3.297	0	1	JGAF	
C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cnccc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1	587177327	VYYQIALTAOKJNI-TXEJJXNPSA-N	465.508	3.322	0	1	JGAF	
CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCO[C@@H](C(F)(F)F)C3)c2cn1)c1ccccc1	1772622852	CBQIRHJUXPEJPG-AEFFLSMTSA-N	478.475	3.359	0	1	JGAF	
Cc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)ccnc2n1	1857594753	ZYHZVGUKTFCEFE-HIFRSBDPSA-N	459.476	3.053	0	1	JGAF	
COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1	1857642999	GIWUNNJISQFQLW-QBNMFFNISA-N	466.563	3.147	0	1	JGAF	
COC(=O)[C@@H](CC(=CNC(=O)c1ccccc1)NC(=O)c1ccccc1)NC(=O)c1ccccc1	2356315449	AACGMMSOMRBWNU-HSZRJFAPSA-N	471.513	3.050	0	1	JGAF	
COc1cccc(N2CCN(C(=O)CC(C)(C)CC3=NS(=O)(=O)c4ccccc4N3)CC2)c1	15890395	CTBJGCYMKOMTKS-UHFFFAOYSA-N	470.595	3.363	0	3	JGAF	
O=C(C1CCC(Cn2c(=O)[nH]c3ccsc3c2=O)CC1)N1CCN(c2ccc(F)cc2)CC1	2460740	RXNXYXQTPCAPCJ-UHFFFAOYSA-N	470.570	3.046	0	1	JGAF	
CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCN(C4CCCCC4)CC3)cc2C[C@H]1C	20209393	AITFBTGNDAUYBT-LJQANCHMSA-N	475.655	3.015	0	1	JGAF	
O=C(O)CC[C@H](NC(=O)c1ccc(Nc2cnc3ccc(C(F)(F)F)cc3n2)cc1)C(=O)O	31871841	JEHXUBMCFSZBMA-HNNXBMFYSA-N	462.384	3.440	0	1	JGAF	
COC(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCc3c[nH]c4ccccc34)n(C)c2)n(C)c1	43025237	SYLFRSOUPQOOQJ-UHFFFAOYSA-N	462.510	3.248	0	1	JGAF	
COC(=O)c1coc(CN2CCN(C(=O)C[C@H](c3ccccc3)c3ccc(OC)cc3)CC2)n1	66251316	GIFZRBIHULSNGG-JOCHJYFZSA-N	463.534	3.336	0	1	JGAF	
CC(=O)O[C@@H]1C[C@@H](C(=O)NCc2cccc(C)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1	71332606	GFSNHJYYPDSFPW-FYYLOGMGSA-N	462.550	3.423	0	1	JGAF	
O=C1N[C@@](c2ccc(Cl)cc2)(C2CC2)C(=O)N1CN1CCN(CCc2ccccc2)CC1	72124581	IXAHVXPMJJHLOX-RUZDIDTESA-N	452.986	3.315	0	1	JGAF	
COc1cc2[nH]c([S@@](=O)Cc3nccc(OC)c3OC)nc2cc1NC(=O)c1ccco1	72170676	DBMXVVGQPBSBJS-JGCGQSQUSA-N	456.480	3.137	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](N2CCCC2=O)CC3)c1	88261055	QRQNFGXMKCGVEU-BJKOFHAPSA-N	478.618	3.162	0	1	JGAF	
CCCNC(=O)N1CCC2(CC1)CN(C(=O)CC1CC1)[C@H](CO)c1c2c2ccc(OC)cc2n1C	95662795	LOZLRLJAQRKGRP-JOCHJYFZSA-N	482.625	3.316	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1ccccn1)[C@H](C)CO2	95681078	MPEVNWIAVMXUGU-PMAPCBKXSA-N	482.581	3.077	0	1	JGAF	
O=C(NCC1CC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]2N1CC1CCCC1	95879546	NKQLBGFABRJPCC-LJCOXQHRSA-N	479.596	3.334	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1	95888095	IXRCFMPTAPNMLY-UZKOGDIHSA-N	484.528	3.377	0	1	JGAF	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccccc3)O[C@@H]1CO2	95888877	ZYJQZMHVTPLEPQ-JCTONOIOSA-N	479.577	3.368	0	1	JGAF	
COc1ccc(NC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)cc1	95889479	LADSHDDHMFUNJL-JCTONOIOSA-N	493.560	3.453	0	1	JGAF	
C[C@H](CO)C[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	118925028	IUDLTALIVYVWDS-PQKAAGCCSA-N	452.676	3.353	0	1	JGAF	
C[C@@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	137587286	LOHYQIICSUGJLE-UZHTZVIPSA-N	452.676	3.353	0	1	JGAF	
O=C(NC[C@H]1CN(c2ccc(N3CCC[C@@H](O)C3)c(F)c2)C(=O)O1)c1ccc(Cl)s1	169706026	DSPTYTXUFIODET-KGLIPLIRSA-N	453.923	3.257	0	1	JGAF	
Cn1cc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@@H](F)CO3)cs2)c(C(F)(F)F)n1	216887284	SPUTWOYQFQPUON-WDMOLILDSA-N	487.483	3.065	0	1	JGAF	
Nc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccccn5)CC4)CC3)cc2)cs1	299828954	OXGJJPFUIAJDLQ-UHFFFAOYSA-N	491.709	3.160	0	1	JGAF	
N=c1[nH]c2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)nc-2c(Cl)[nH]1	586955705	SUPJOBMOSPLBMH-UHFFFAOYSA-N	461.334	3.442	0	1	JGAF	
O=C(O)C1=NN(c2ccc(F)cc2)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587568506	DRFJMVXZXXJPIX-CYFREDJKSA-N	462.389	3.109	0	1	JGAF	
CS(=O)(=O)[C@H](c1nc2ccccc2[nH]1)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587608134	PCFVOAMPVVERRV-NYVOZVTQSA-N	450.472	3.385	0	1	JGAF	
COC(=O)[C@]1(O)Cc2cc(Cl)ccc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	587700132	RVDIRIKARNJTAT-BHHOUSDISA-N	454.723	3.480	0	1	JGAF	
CCn1cc([C@@]2(CN3CCOCC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1	587756073	JZHFLIFWAMBDBC-LHSJRXKWSA-N	451.384	3.223	0	1	JGAF	
COc1cc2c(cc1OCCCNC(=O)c1cc(OC)c(OC)c(OC)c1)N=C[C@@H]1CCCN1C2=O	653792905	KZOTWCVPSKPBBK-KRWDZBQOSA-N	497.548	3.240	0	1	JGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3cccn3-c3ncc(C(F)(F)F)cc3Cl)N2C(=O)[C@@H]2CCCN12	963209888	YTZNYMWOOVAGKX-BQFCYCMXSA-N	490.873	3.115	0	1	JGAF	
CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccccc4OC(F)(F)F)CC3)n2)c1	1772597899	UOXYOPNLMJVELL-UHFFFAOYSA-N	473.459	3.200	0	1	JGAF	
CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(OCCN(C)C)nc5)cc4c32)C1	1857629741	VURXFHQCPUMSPI-CALCHBBNSA-N	465.529	3.380	0	1	JGAF	
COc1cc(CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2cc(Cl)c(O)cc2O)ccc1O	1857647486	PSXLDNLVJRDFAN-LJQANCHMSA-N	482.920	3.349	0	1	JGAF	
COc1c2c(cc3c1[C@@H]1C(=O)OC[C@@H]1[C@H](C(=O)N1CCCCC1)[C@@H]3c1ccc3c(c1)OCO3)OCO2	2356339532	OQPZTKPWKQLCLZ-UCMODRJZSA-N	493.512	3.183	0	1	JGAF	
C[C@@H](CCC[C@@H](C)CO)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356636529	LOHYQIICSUGJLE-BYSACUQHSA-N	452.676	3.353	0	1	JGAF	
C[C@H](O)c1cc2c(cc1NC(=O)C1=CNN3C1=N[C@@H](c1ccco1)C[C@H]3C(F)(F)F)OCO2	137781298	LEVPIBMITIWSLG-LWGAZXOISA-N	464.400	3.179	0	3	JGAF	
CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(N(C)C)o4)c(C(C)C)c23)c(F)cc1F	3938414	GUOKMFDFLUGBPS-UHFFFAOYSA-N	472.456	3.282	0	1	JGAF	
CN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCCC2=O)[C@@H]1c1cn(C)c2ccccc12	4793449	JMDNQFURTQQPGT-DQEYMECFSA-N	458.562	3.218	0	1	JGAF	
COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4cnc5ccccc5c4)CC3)[C@H]1CO2	26644023	SWMRFMZFBGUQMK-RLWLMLJZSA-N	474.561	3.181	0	1	JGAF	
COc1ccc(Oc2nc(NC[C@@H]3CCCO3)nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1	82066584	YDQHAKIXNBFRHO-IBGZPJMESA-N	486.573	3.321	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O	82197923	VOVPGZBASHUMPQ-RBVMOCNTSA-N	497.661	3.456	0	1	JGAF	
COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cccc(OC)c3[C@]2(O)[C@@H]1O	95555264	OEFBLIYTUODOPK-PXIJUOARSA-N	462.498	3.127	0	1	JGAF	
C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3cccc4ccccc34)cc2)CC1	95571918	UQQYGFVSKQCXSS-UHFFFAOYSA-N	477.586	3.225	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C	95679597	QLLXIIGSIJZOMW-STSQHVNTSA-N	488.629	3.349	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1ccncc1)[C@@H](C)CO2	95687307	GWCWPZHEBBSOFV-BSRJHKFKSA-N	482.581	3.077	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)N(C(C)=O)C[C@H](C)[C@H](OC)CN(C)C3=O)cc1	95689302	WLFCSTFPAYFGAE-DPOKWSEZSA-N	497.592	3.300	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C	95689365	FSHTZNFJOZLSSX-STXHMFSFSA-N	459.509	3.403	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)Oc2ncc(/C=C/c3ccccc3)cc2C1=O	95701611	NXJCFKLRIFPIIG-WXEMJAJCSA-N	463.578	3.341	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cccnc2)Oc2ncc(C3=CCCCC3)cc2C1=O	95729675	YLSYGUYZVMKXCN-YDIMBITNSA-N	478.593	3.426	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(Cl)cc2)O1)NCCc1ccccc1	95887192	CXJRMLHIKXWLHJ-JBXUNAHCSA-N	473.013	3.198	0	1	JGAF	
CS(=O)(=O)CC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(O)c1)C2)Cc1cccc(F)c1	117299745	ADBHUTUJXMNGTK-UADZTWIMSA-N	474.598	3.315	0	1	JGAF	
CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1cc(C(=O)N2CCSCC2)no1	118698398	PCJDGWUZEXIDPK-UHFFFAOYSA-N	486.550	3.470	0	1	JGAF	
COCC1=NC(=O)N[C@H](c2ccc(F)c(F)c2)[C@@H]1C(=O)NCCCN1CCC(c2ccccn2)CC1	169716441	ZMKBCOCMXFAQDN-DNQXCXABSA-N	499.562	3.214	0	1	JGAF	
CCCOC(=O)[C@@H]1[C@@H](C(=O)OCC[Si](C)(C)C)[C@H]2CC(=O)[C@H]1c1cc(OCC(=O)O)ccc12	198102649	NPMSMFQXVINOFH-XGARDCMYSA-N	476.598	3.371	0	1	JGAF	
C#CCOc1cnc(C(=O)Nc2cc(Cl)c(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)cn1	223553896	LVURSRPBGNGMPV-LIRRHRJNSA-N	485.825	3.415	0	1	JGAF	
CC/C(C)=C/C(=O)O[C@H]1C(=O)[C@@H](O)[C@@]2(C)CC[C@H](O2)C(C)(C)/C=C/[C@H](C)C(=O)[C@@H](O)C[C@H]1C	473170702	QYBXOOVCAISOJS-VVHBBUJISA-N	464.599	3.311	0	1	JGAF	
CC(=O)N1N=C(c2ccccc2)C[C@@H]1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl	474609977	YLBJUQRSGWIVKE-LJQANCHMSA-N	457.943	3.179	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccnc(Br)c3[nH]2)C(C)C)cc1	586933247	OBPARTWNVZZSDF-MRXNPFEDSA-N	480.388	3.032	0	1	JGAF	
Cc1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2n1	586943483	YENUBSYFEQUVCQ-UHFFFAOYSA-N	474.178	3.312	0	1	JGAF	
C[C@@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccc(F)cc1Br	653835865	QJJQUQTVHNLXRY-HNNXBMFYSA-N	494.405	3.032	0	1	JGAF	
O=C([C@H]1Cc2ccccc2[C@](Cn2nnc(N3CCCC3)n2)(c2ccc(F)cc2)N1)C(F)(F)F	962719287	XQKPOUNJJNYHSA-KNQAVFIVSA-N	474.462	3.002	0	1	JGAF	
CC1(C)C=Cc2c3c(cc(Cl)c2O1)[C@@]1(C[C@@]24NC(=O)[C@@]5(CCCN5C2=O)C[C@H]4C1(C)C)C(=O)N3	2356673562	OYYJASXCEOMRMB-XZNRJGGMSA-N	481.980	3.394	0	1	JGAF	
COc1cc([C@@H]2[C@@H](C(=O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN(C)C)ccc1O	1895606	TYGIQOSQHHWZBJ-BJKOFHAPSA-N	482.577	3.257	0	1	JGAF	
COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1	4296370	IIQIOTOTSXMERN-SYYKKAFVSA-N	471.941	3.234	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1	4381855	DFMQXZJLEHLUOV-NHTMILBNSA-N	491.613	3.453	0	1	JGAF	
CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)ccc2C1	13584060	COAWHBXFKIKJNJ-UHFFFAOYSA-N	485.009	3.023	0	1	JGAF	
CC(C)(O)[C@@H]1Cc2c(ccc(-c3coc4cc5c(c(O)c4c3=O)C[C@@H](C(C)(C)O)O5)c2O)O1	13864660	BVFVJUGNDWHJBT-OALUTQOASA-N	454.475	3.020	0	1	JGAF	biogenic
CC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCC4)CC1	20355712	QSDDTUYIXJKQSG-OAHLLOKOSA-N	473.595	3.127	0	1	JGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](C)CO	82197049	LBKRTGKBKKVARF-KTZGSSBFSA-N	480.605	3.214	0	1	JGAF	
O=C(NC1Cc2ccccc2C1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1CC1CC1	95666758	PHOOWRBANIDAQI-PPTZAKONSA-N	499.655	3.463	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95717014	NKLSEYRUEMFGSG-DNVFCKCGSA-N	474.623	3.299	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C)CC31CCN(S(=O)(=O)c2ccc(C)cc2)CC1	95867705	IDTLSUBVBUIIPR-JOCHJYFZSA-N	469.607	3.186	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@H](C)NC[C@@H]1C	95868018	RYHWAKGNXXOPFN-YRVVQQKDSA-N	459.547	3.029	0	1	JGAF	
CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1Cc1ccccc1F	95879368	IBWBOIUDFIWPIG-MHOPESGUSA-N	465.569	3.245	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccccc2)O1)NCc1ccccc1Cl	95885045	YSPVRFADPQHAEU-AWAHEQQVSA-N	458.986	3.156	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)Nc3ccccc3)O[C@@H]1CO2	95888427	NKUSEJOADMVQCK-RCZSKKKRSA-N	466.538	3.237	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@H]1CO2	95888887	YEMFESRATMBZKM-PWWKTKHKSA-N	491.588	3.089	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1	95900764	HFXZOAOZNJYYEY-GODDJFOZSA-N	469.513	3.380	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCCC1	95902008	CCIDSNZUNACLPU-IQKBUIRBSA-N	465.550	3.167	0	1	JGAF	
CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@@](C)(O)C[C@@H](C)C/C=C/[C@H]3[C@@H]1O	101670647	FMVOQLPSYHHBLW-GTCNGBCISA-N	465.590	3.246	0	1	JGAF	
CO[C@H]1[C@@H]([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)O[C@@H]2OC(C)(C)O[C@H]12	103296927	QYJGDEROKVTQQM-PFKOEMKTSA-N	483.517	3.260	0	1	JGAF	
COc1ccccc1-n1c(C)nc(C(=O)NC[C@H](O)CN2CCN(c3cccc(C)c3C)CC2)c1C	115183890	YEQXNYBUJMFQJY-QHCPKHFHSA-N	491.636	3.027	0	1	JGAF	
Cc1cc(C(=O)N2CC(OC(=O)NC(C)C)C2)ccc1NS(=O)(=O)c1cccc2cccnc12	169274291	WHLXEWISVMHHED-UHFFFAOYSA-N	482.562	3.303	0	1	JGAF	
Cn1cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cncc(C(=O)c3cn(C)c4ncncc34)c2)cn1	169686335	GNEBMKVTKNJING-UHFFFAOYSA-N	498.551	3.455	0	1	JGAF	
Cc1cc(-c2cn(CCNCC(C)C)c(C3CCN(c4ncnc(N)c4C(N)=O)CC3)n2)ccc1F	219118673	DPTJVGTULVNDHT-UHFFFAOYSA-N	494.619	3.098	0	1	JGAF	
O=C(Nc1ccc(C(F)(F)F)nc1)c1nc2nc(N3CCC[C@@H](C(=O)N4CCCC4)C3)ccc2[nH]1	221111274	JVIITAYRSXDNNB-CQSZACIVSA-N	487.486	3.463	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C[C@@H]4CCOC4)ncc3C)C2)cc1	261165826	RWUXZNQRBDXWSF-GREBRCKQSA-N	453.587	3.113	0	1	JGAF	
CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	299875129	CNJZQVMSPBDRGN-KBJGYGKASA-N	474.514	3.074	0	1	JGAF	
O=C(N[C@@H](CCc1ccccc1)C(=O)N1C[C@H]2ON=C(Br)[C@@H]2C1)OCc1ccccc1	473154080	DYZKUJQDMQVMLX-HSALFYBXSA-N	486.366	3.480	0	1	JGAF	
COc1cc([C@H]2Oc3cc(O)cc(O)c3[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)ccc1O	587414641	WPIVBHUNYLJDIP-RDGATRHJSA-N	463.442	3.266	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)[C@@H]3CCc4nncn4C3)c(=O)c3ccccc23)cc1OCC	587671271	ZTTWTGXCUMZIIO-QGZVFWFLSA-N	459.506	3.355	0	1	JGAF	
C[C@@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc([C@H]3C[C@@H](N4CCOCC4)C3)n2)C1	653755714	ZOHMJPPPZIDZSZ-KKAKJJSRSA-N	478.519	3.239	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1C[C@H](F)[C@@H](N)CCO1	1772650217	ZNKBCQQYCPIUSJ-OBJOEFQTSA-N	466.489	3.173	0	1	JGAF	
CN1CCCc2c(O)nc(N3CCC4(CC3)C(=O)N(C)c3cc(N5CCCCC5)cc(F)c34)nc21	1857567053	JWANSYLSEBELDT-UHFFFAOYSA-N	480.588	3.209	0	1	JGAF	
CC1(C)C(=O)[C@H]2C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@@H]1CC(=O)O	2356698396	UKTUQKGXNWDYAI-SXWTXVEASA-N	470.518	3.246	0	1	JGAF	
CCCCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O	13526967	NJNFSEFCXASIFB-UHFFFAOYSA-N	466.973	3.376	0	1	JGAF	
CC(C)C[C@H](C[P@](=O)(O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	13806986	LODXGPQGMCHDQW-BHIFYINESA-N	460.511	3.259	0	1	JGAF	
COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1	13985431	YNHGVYGMFAREOF-UHFFFAOYSA-N	491.475	3.321	0	1	JGAF	in-vitro
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)N[C@@H]1c2ccccc2C[C@@H]1O	27438066	HWGROABSIPVQIQ-GRSYGWAWSA-N	454.567	3.038	0	1	JGAF	
CN(Cc1ccc(Br)cc1F)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	28572372	IDPAIVFIHZFMIL-IBGZPJMESA-N	455.278	3.478	0	1	JGAF	
CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)C2(Cc4cc6ccccc6cc4C2)C[C@@]3(O)[C@@H]1C5	36286736	SCBRAASOETWQCS-DNLODUJGSA-N	453.538	3.294	0	1	JGAF	
N=C(N)NCCC[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)NCc1ccc(C(F)(F)F)cc1	38149862	SAQPKSYQYLDSSI-JOCHJYFZSA-N	499.537	3.466	0	1	JGAF	
COC(=O)[C@@H]1C[C@@]23C(=O)N4C=C(CCC5=C2[C@@H]1CC5)[C@@]3(COC(C)=O)[C@@H](OC(C)=O)CC[C@H](C)C4	38515889	XCEBFXVRSJEDEA-QTTRDJIHSA-N	485.577	3.303	0	1	JGAF	biogenic
NS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4ccc(N5CCOCC5)cc4)c3s2)cc1	40401541	FKDUBVDJXKIANS-UHFFFAOYSA-N	483.579	3.058	0	1	JGAF	
COc1ccc([C@@H]2[C@H](C)C(=O)[C@@H](C)[C@@H](c3ccc(OC)cc3)N2C(=O)CN2CCN(C)CC2)cc1	40918231	WBOYEBSUYQSLEW-GQHLQYEBSA-N	479.621	3.417	0	1	JGAF	
Cc1cc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)ccc1C[C@@H](O)c1cccc(Cl)c1	40936283	FPYYVLYXWQZJPB-DHIUTWEWSA-N	456.970	3.388	0	1	JGAF	
O=C(CN1C[C@H](F)[C@H](NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F	58593487	SXIYSYYSKHUTQQ-DOTOQJQBSA-N	492.935	3.082	0	1	JGAF	
CS(=O)(=O)c1ccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)cc1	64541158	RQTMJKBJDFCKEP-UHFFFAOYSA-N	489.463	3.185	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)(C)C	64675852	IJVMSMRIOSLRIP-NGYIFUPDSA-N	478.637	3.022	0	1	JGAF	
CCNC(=O)Oc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2ccccc2)C3)cc1	95576925	PJUTWGKLVJYVSJ-UHFFFAOYSA-N	487.560	3.287	0	1	JGAF	
CCC(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)NCc3ccc(Oc4ccccc4)cc3)CC[C@@H]21	95886929	KQYBQJLCTNVZAB-AKAGGGOCSA-N	482.577	3.031	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cscn3)ccc2OC[C@@H]2O[C@@H](CC(=O)N3CCCCC3)CC[C@@H]21	95888172	XTBTWIBDCYHIOH-AGHHOFFYSA-N	498.605	3.179	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)c3ccccc3F)cc2)c1	100107513	AMPIZPGJPUBYKU-YXFZHOHLSA-N	479.577	3.323	0	1	JGAF	
O=C(Cc1ccc2c(c1)OCO2)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1	100637029	ONAUJHKYHSJWDK-GRGXKFILSA-N	492.620	3.175	0	1	JGAF	
CCCNC(=O)c1c(CS(=O)(=O)c2ccc(Cl)cc2)noc1C(=O)NCc1ccccc1	103209465	JJDVJGSVJPWTRL-UHFFFAOYSA-N	475.954	3.372	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(C[C@@H]4CCN(c5ccc(C)cc5)C4)c3)nc2n(CCC)c1=O	115143533	UABYVGWTRBAIFV-LJQANCHMSA-N	475.597	3.405	0	1	JGAF	
CN1CCN(CCN(C)C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1	144223543	XDNOSMICSWCMRL-UHFFFAOYSA-N	470.581	3.083	0	1	JGAF	
CN1CCN(c2cccc(Nc3nc4c(-c5ccccc5S(C)(=O)=O)cccn4n3)c2)CC1	148202693	SGPVCMHRSCYJRG-UHFFFAOYSA-N	462.579	3.295	0	1	JGAF	
CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(/C=C/S(C)(=O)=O)cc32)c1C	169323172	UCYJJHCVCSTBFK-RATQINRESA-N	484.622	3.211	0	1	JGAF	
O=C(O)c1cn(Cc2ccccn2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O	169326758	LSFPXRIJSUKYGW-UHFFFAOYSA-N	498.568	3.474	0	1	JGAF	
C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C\CC/C=C\C=C/[C@@H]1C	169357489	OYOKHBHOTQDIPM-NKMHKHBMSA-N	457.567	3.342	0	1	JGAF	
Cc1ccc(N2CCN(S(=O)(=O)C[C@H]3CC[C@H](N(C)c4ncnc5[nH]ccc45)CC3)CC2)nc1C	169700327	FKJKNAFGDRUFLL-OYRHEFFESA-N	497.669	3.117	0	1	JGAF	
COCCN1CCN([C@H](CN2CCC(C(=O)Nc3ccccc3)CC2)c2ccccc2)CC1	198338339	KMUPYGQPYFZKFP-AREMUKBSSA-N	450.627	3.342	0	1	JGAF	
C=C(C)[C@@H](CC)CN1CC[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@H](CCN)C1=O	206907518	NCOYGPIFNDMXCO-XAUMDUMWSA-N	455.430	3.233	0	1	JGAF	
O=C1[C@@H](O)CCN1C1CCN(Cc2cnc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3c2)CC1	215837451	VRNHRFCAVNZHII-VWLOTQADSA-N	484.560	3.370	0	1	JGAF	
CC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@H]1OC)Cc1c-3nc2ccccc2c1-c1ccncc1	299867873	QPPSXZZTGPKPNP-SQHAQQRYSA-N	469.497	3.157	0	1	JGAF	
COC(=O)c1cccc(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)nc3nccn23)c1	299868913	SRGMHJRGDQMGLC-UHFFFAOYSA-N	450.455	3.424	0	1	JGAF	
C[C@@]1(c2ccc(S(=O)(=O)NCCC(=O)O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587608799	SVGMEOMHHXHVFA-QPPBQGQZSA-N	483.498	3.022	0	1	JGAF	
CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2N(C)C)N2C1=N[C@@H]1CCC[C@@H]12	653701747	ZNIQWHVCKCNVBG-MOPGFXCFSA-N	459.529	3.381	0	1	JGAF	
C[C@H](O)CNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1	1772584133	QFLBKOYCTHTQES-ZHDKGAKHSA-N	475.536	3.374	0	1	JGAF	
COc1ccc(S(=O)(=O)N(Cc2ccc(CN3CCOCC3)cc2)C2CCC2)cc1OC	1772648729	NQAPPDDZGLLQAI-UHFFFAOYSA-N	460.596	3.279	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@@](O)([C@H](C)O)[C@@]12C	2356436374	JZKGJYPKQLGWPM-XRDBGCSESA-N	450.616	3.105	0	1	JGAF	
CC(C)=CC(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@@]1(O)[C@H](O)[C@@]1(C)CC[C@@H](O1)C(C)(C)C=C[C@@H](C)C2=O	2356524618	LWBOLXISYJZCPC-WETMNLQYSA-N	450.572	3.078	0	1	JGAF	
C[C@@H](CCC[C@](C)(O)CO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356557698	XZDHXPDYLPEFQI-AUCBGBEMSA-N	452.676	3.498	0	1	JGAF	
CC(C)=CCCC(C)=CCC[C@]1(C)Oc2c(c(O)cc3c2CN([C@@H](CO)C(=O)O)C3=O)C[C@H]1O	2356638404	BWPFIDWJPVFHKS-HXAGEGRHSA-N	473.566	3.321	0	1	JGAF	
CCN(CC)C(=O)C1=C(C)N(CCCN2CCCC2=O)C(=O)[C@H](CC(=O)NCC2CCCCC2)C1	61922885	MVZQDZUNPNGCEX-QFIPXVFZSA-N	488.673	3.076	0	3	JGAF	
CN1CCN(C(=O)c2cnc(Cc3c[nH]c4ccccc34)c(I)c2)CC1	61926776	AHWIBOQBZATCGE-UHFFFAOYSA-N	460.319	3.146	0	3	JGAF	
CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NC2CCCC2)C(=O)N1CCCN1CCCC1=O	169303405	ZDDOKBKHULHPJK-NRFANRHFSA-N	488.673	3.216	0	3	JGAF	
O=C(C(=O)N1CCC(CNS(=O)(=O)c2ccc(F)c(F)c2)CC1)c1cc2ccccc2o1	199718774	VFQNCBBNHHFOFS-UHFFFAOYSA-N	462.474	3.111	0	3	JGAF	
COCCCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]2(C)C1=O	2109592	XDZXPZIASBYJFE-AREMUKBSSA-N	476.533	3.183	0	1	JGAF	biogenic
CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@@H]2C(=O)NCCN2CCOCC2)cc1	4040793	BSMHODGJVWNGSI-XNMGPUDCSA-N	472.589	3.446	0	1	JGAF	
CC(=O)Oc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(C/C(C)=C/c2ccccc2)CC1	22933293	AYMCTBRVXPCORT-DPAPPHFXSA-N	461.562	3.445	0	1	JGAF	
NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cccc[n+]5[O-])c(Cl)c4)c23)CC1	28903188	XJKTUTUQMCPTDY-UHFFFAOYSA-N	479.972	3.262	0	1	JGAF	
CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](O)[C@]2(COC(C)=O)[C@@H]1CCC[C@]21CO1)C1=CC(=O)OC1	31495691	DLWHBMFPGCORJS-JFTREPHWSA-N	492.609	3.343	0	1	JGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)[C@@](C)(O)C2	40864360	BJEXRFVKMXYHRG-XPGWFJOJSA-N	461.550	3.130	0	1	JGAF	
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCCCCS(=O)(=O)O)CC1	43011030	HEFNPWORMVLEAG-UHFFFAOYSA-N	476.039	3.353	0	1	JGAF	
C[C@H](CO)[C@H](C)/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	44386928	KCGCBQKWOISAIN-PEMGVVNGSA-N	464.687	3.375	0	1	JGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1O	82065489	AIZKJMCGJGYZDH-IRFCIJBXSA-N	463.575	3.162	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CC3)CC[C@H]21	95666222	OGKAQNPJNGQEKV-BGWNEDDSSA-N	495.551	3.375	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc2OC[C@@H](C)NC[C@@H]1C	95687376	CMLLQIMEAREFIZ-WJONJSRFSA-N	496.029	3.234	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN[C@H](C)CO3)cc1	95688206	VAGKRVUOVMPLBC-YGKZAACZSA-N	455.555	3.041	0	1	JGAF	
CCCN(C)C[C@H]1Oc2cc(-c3ccc(OC)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95727490	SMEJOERQBVFXPE-YDIMBITNSA-N	476.639	3.473	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)C(=O)c1ccccn1	95729327	QSQREDHMYBQAMR-XFAGBWLFSA-N	492.551	3.275	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)c1cccnc1	95867167	FOQJTLQVSZVBCB-IECBHUPTSA-N	474.561	3.136	0	1	JGAF	
NC(=O)[C@@]12CC3C[C@@H](C1)[C@H](OC(=O)N1CC[C@@H](Nc4ncccc4C(F)(F)F)C1)[C@H](C3)C2	101371270	SBCGRJJTBCEEND-DLFUYDQCSA-N	452.477	3.403	0	1	JGAF	
C[C@H](c1ccc(C=O)cc1)[C@H]1[C@@H]2C=C[C@@H]3N1[C@]3(O)[C@H]2[C@H]1C[C@@H]2C=C[C@@H]3CCC[C@@]34[C@@H](O)C[C@@H]2[C@@H]4N1	103576420	OHANECYVGVCSSO-PHFSDCBRSA-N	472.629	3.244	0	1	JGAF	biogenic,in-vitro
O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cnc2ccccn12	114600980	OOTYIPXZQVEHNY-UHFFFAOYSA-N	457.531	3.163	0	1	JGAF	
N=C(N)COc1cccc(CN2C[C@H]3[C@H](NC(=O)c4ccc(Cl)s4)C=CC[C@H]3C2=O)c1	141576087	OOJSRSLUMZHMDO-BRWVUGGUSA-N	458.971	3.049	0	1	JGAF	
CN[C@H]1CCc2ccc(OCCNS(=O)(=O)c3cnn(C)c3)cc2[C@@H]1Cc1ccccc1Cl	143239982	CBIMEKQSMPVUCF-UPVQGACJSA-N	489.041	3.291	0	1	JGAF	
CNCC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(N[C@H](O)c2cc(C3CC3)n[nH]2)c1	166989939	FFNTYBYFCVUFMF-FQRUVTKNSA-N	486.580	3.195	0	1	JGAF	
Cc1cccc(F)c1-c1nc(C(=O)Nc2cnn(C)c2[C@@H]2CC[C@@H](N)[C@H](F)CO2)c(N)s1	216890148	KSNGZNHOSAMFBI-NFAWXSAZSA-N	462.526	3.343	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)ccc1OC	299877894	IAWAPZSTMMAYPG-ZKZIVCHGSA-N	490.641	3.407	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C(F)(F)F)cnc3[nH]2)C(C)C)cc1	586933681	WBGFRBWRRJZJKY-QGZVFWFLSA-N	469.489	3.288	0	1	JGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3c(Cl)ccnc3[nH]2)c1	586943792	LBXZRNPDDROZJV-UHFFFAOYSA-N	468.366	3.223	0	1	JGAF	
O=S(=O)(c1cc(Br)cc(-c2nc3c(Cl)ccnc3[nH]2)c1F)N1CCOCC1	587136378	FAOPWWRIUWJZIE-UHFFFAOYSA-N	475.727	3.201	0	1	JGAF	
NS(=O)(=O)c1cccc2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c12	587231633	SUKXZAXHKWWHOY-UHFFFAOYSA-N	451.508	3.100	0	1	JGAF	
CC(C)(C)OC(=O)N1CC2(CNC(=O)C[C@@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)C1	587341307	WASCKXVEMLGASV-RLWLMLJZSA-N	482.508	3.386	0	1	JGAF	
CCOC(=O)[C@@]12CC[C@@](C(=O)OCC)(CC1=O)[C@@]1(C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587599349	WUZMVUNJPFDGJK-UBQPIHBDSA-N	494.496	3.348	0	1	JGAF	
COC(=O)[C@@]1(CC(=O)c2ccc3c(c2)OCO3)N[C@@H](C)Cc2cc(Br)c(F)cc21	587837058	ZCRIQLAPVZDNOC-MQJDWESPSA-N	464.287	3.492	0	1	JGAF	
COc1ccc(Cl)c2c1CCN[C@@H]2c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1N1CCCCC1	963269318	IGZGBLKVACHGKH-KSFYIVLOSA-N	479.046	3.439	0	1	JGAF	
COc1cc2[nH]c3c(c2c(OC)c1OC)CCC[C@]31N[C@H](C(=O)O)Cc2cc(C)c(O)cc21	963548102	FAQOSUAGMNVIQQ-SSOJOUAXSA-N	452.507	3.387	0	1	JGAF	
C[C@H]1CN(c2n[nH]c3cc(NC(=O)N[C@H](c4ccc(F)cc4)C(C)(C)O)ncc23)C[C@@H](C)O1	1772587165	VCUZPURGIKJDPM-LAPQFRIASA-N	456.522	3.344	0	1	JGAF	
CC1=C(CO)C(=O)O[C@@H]([C@H](C)[C@]2(O)CC[C@H]3[C@@H]4CC=C5[C@H](O)CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	2356652583	IWDRXJVNEOZILC-APTHDMJXSA-N	472.622	3.481	0	1	JGAF	
CCc1nc2ccc(C(=O)NCCCn3ccnc3)cn2c1N(C)C(=O)c1cccc(OC)c1	61907544	ZWJUJPZGZWQEHY-UHFFFAOYSA-N	460.538	3.199	0	3	JGAF	
COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N2CCOCC2)c(OC)c1OC	772166	HMJFICSCTCJXBN-AZUAARDMSA-N	460.914	3.316	0	1	JGAF	
O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1	1551142	UGVNGMAVECELKC-UHFFFAOYSA-N	456.593	3.043	0	1	JGAF	
CCN1CCN(CCCC(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)c(Br)cc23)CC1	22930703	JIQRMBNAYWCUEG-UHFFFAOYSA-N	487.402	3.449	0	1	JGAF	
COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NS(=O)(=O)c4cccs4)C[C@@H]2C(=O)N3)cc1	25189768	OESGIPWPVNZILS-DYESRHJHSA-N	497.598	3.328	0	1	JGAF	biogenic
O=C(COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1)NCC1=CCC=CS1	29471163	AIODWABNIXPQKD-HXUWFJFHSA-N	470.591	3.124	0	1	JGAF	
O[C@@H]1[C@@H](CSc2ccccc2F)O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H]1O	40406222	XRENBVUKDQUOEX-AEVYOOLXSA-N	479.965	3.385	0	1	JGAF	
COc1ccc(CCNc2nc(NCCCn3ccnc3)ncc2C(=O)NCC(C)C)cc1OC	45370865	IKLAPAHQBDXLPX-UHFFFAOYSA-N	481.601	3.233	0	1	JGAF	
CN(C)CCOCCOC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1	82081616	BJVLBZRZALNENZ-JOCHJYFZSA-N	465.550	3.468	0	1	JGAF	
COc1cc2nc(N3CCC[C@@H](CO)C3)nc(NCc3cc(OC)c(OC)c(OC)c3)c2cc1OC	82130191	GMDJMVMVRMENIX-MRXNPFEDSA-N	498.580	3.494	0	1	JGAF	
O=C1CCCN1CCn1c(=O)c(NCc2cc3ccccc3o2)c2n(c1=O)[C@@H](c1ccccc1)CN2	82208560	QECOEWTWRHTOCM-OAQYLSRUSA-N	485.544	3.006	0	1	JGAF	
CC(C)Oc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OC3CCCC3)O[C@H]2[C@@]1(C)F	95580129	RBUHSLKJGIYTRH-VOZKNBHLSA-N	471.426	3.304	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@H](C)N(C)C[C@H]1C	95688917	VNWCVAVKLIIMGX-IMWIBFENSA-N	489.638	3.232	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccccc1	95754835	YMKOFBFXUQXMFI-RRQZXNHTSA-N	465.594	3.387	0	1	JGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(cccc3N(C)C)C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95860694	VOLWMNYWHGFNTD-PMAPCBKXSA-N	484.597	3.145	0	1	JGAF	
CN(C)C(=O)c1cc2c(c(-c3cccc(-c4ccccc4F)c3)n1)[C@H](CCO)N(S(C)(=O)=O)C2	95868386	VDXPFUXNCPMISH-QFIPXVFZSA-N	483.565	3.455	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cccc(OC)c4)cc3C(=O)N2C)O1	95888997	ULWCFMKACSNPHA-FJIJXJHWSA-N	495.576	3.244	0	1	JGAF	
O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO	95906474	KGEILZHIFGEFND-OTWHNJEPSA-N	497.518	3.179	0	1	JGAF	
CC(=O)N1C(NCc2ccc(C(=O)Nc3ccccc3N)cc2)=NC(=O)[C@H]1Cc1c[nH]c2ccccc12	96273677	JLIOMTJQMCMPRL-RUZDIDTESA-N	494.555	3.448	0	1	JGAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NC(=O)N3CC(O)C3)no2)cc1C#N	117389960	PKRZAGCYDFJIFC-OAQYLSRUSA-N	459.506	3.436	0	1	JGAF	
CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@@H](CN3CCCC3)C2)CC1	117615366	LNZWEHJUHKIFQV-PCCBWWKXSA-N	474.675	3.091	0	1	JGAF	
CN(C)S(=O)(=O)c1cnc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1	146703526	MPEHKBZBTWBABB-UHFFFAOYSA-N	460.462	3.249	0	1	JGAF	
CCOC(=O)[C@@]1(CC)N[C@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	169295621	YSWQHCQXQIVKLU-ANAFOTAVSA-N	494.544	3.068	0	1	JGAF	
CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2OC(C)(C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	169334729	UINZLGSQQOZJHN-MJALHYBGSA-N	497.558	3.095	0	1	JGAF	
N#Cc1ccc2c(c1)C(=O)N[C@H](C(=O)NC1(C#N)CC1)Cc1ccc(c(Cl)c1)OCCCCO2	205125918	YOSORVKNYDGPMB-FQEVSTJZSA-N	478.936	3.277	0	1	JGAF	
O[C@@H](CNc1cc(-c2ncc3ccn(C4CCNCC4)c3n2)ccn1)CN1CCc2ccccc2C1	219779179	ICEKRFYVADUYCB-VWLOTQADSA-N	483.620	3.249	0	1	JGAF	
Cc1ccc(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2cccc(C(F)(F)F)n2)C3)c(-n2nccn2)n1	226056012	GTHMSGRTWNLACQ-ZOBUZTSGSA-N	458.444	3.457	0	1	JGAF	
C[C@](O)(Cc1cn(CC(=O)c2ccccc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1	299829000	KJAIZRVXKVMJIA-VWLOTQADSA-N	461.543	3.444	0	1	JGAF	
CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	299877969	IDOORJDZQLOLGS-QUBKAYKWSA-N	471.506	3.448	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C	299883693	RUIYUMXARXRRHC-SJBKTWHCSA-N	471.623	3.127	0	1	JGAF	
CCOC(=O)c1ccc2nc([C@@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)[nH]c2c1	586933721	WTTQGMGIEDOCQZ-NRFANRHFSA-N	472.567	3.051	0	1	JGAF	
COc1cc(OC)c2[nH]c(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)nc2c1	586944159	MVAGTQMDFPLRAN-UHFFFAOYSA-N	492.985	3.191	0	1	JGAF	
CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc(N)ncc3[nH]2)cc1	586947811	AOHMBRKPBDJUNL-UHFFFAOYSA-N	469.523	3.424	0	1	JGAF	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1	587050188	VTRACSWDYGKMON-UHFFFAOYSA-N	463.947	3.174	0	1	JGAF	
O=C(c1ccccc1)N1CCN(CC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)CC1	587655929	DPGGPJKONZPXRY-UHFFFAOYSA-N	488.494	3.440	0	1	JGAF	
O=C1CCC(=O)N1Oc1ccc(ON2C(=O)CCC2=O)n1-c1ccc(Oc2ccc(F)cc2)c(F)c1	587944350	DCEMISWWSLFBHB-UHFFFAOYSA-N	497.410	3.433	0	1	JGAF	
COc1ccc(C[C@]2(C)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)cc1	963665658	HENMDVFXYVNIJV-VBOOUTDYSA-N	474.557	3.185	0	1	JGAF	
COC(=O)[C@]12C(=O)[C@@H](C)O[C@@H]3OC(=O)[C@](C)(C[C@H]4C(C)=C5CC(=O)OC(C)(C)C5=CC[C@@]41C)[C@@H]32	1857631044	XNTNCSKBTFROEZ-PXZNHALXSA-N	472.534	3.037	0	1	JGAF	
CC(=O)O[C@H]1C[C@H]([C@@]2(C)CO2)[C@@H](OC(C)=O)c2oc(cc2C)[C@@H]2O[C@@]2(C)C[C@@H]2C=C1C(=O)O2	13822108	ZKPQWDXTJKFKDU-VYWRICDJSA-N	460.479	3.005	0	1	JGAF	
Cc1c(C(=O)O[C@@H](C)C(C)(C)C)cn2c1C(=O)N(CCCN(C)C(=O)c1ccncc1)CC2	28571077	CMGKKBLOFXHBLI-SFHVURJKSA-N	454.571	3.401	0	1	JGAF	
C[C@@]1(C(=O)O)Oc2ccc(NC(=O)C3CCN(c4cc(F)c(F)c(F)c4)CC3)cc2NC1=O	34631456	UCRPDMWTZOGQOS-JOCHJYFZSA-N	463.412	3.133	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccc(Cl)cc1	35902912	QEXRBLBPEYFLTC-DXIQSLLYSA-N	468.937	3.429	0	1	JGAF	
CCCCNC(=O)CC[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCCCC	40898895	RRDMUALFYVFSJR-MRXNPFEDSA-N	466.431	3.253	0	1	JGAF	
CSCC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N1CCCCC1	43554455	CGPKLKKBIKXMPQ-RTDUUKPLSA-N	495.711	3.263	0	1	JGAF	biogenic
O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2nnn[nH]2)c(F)c1)Cc1ccccn1	49089817	BMXUFHORTLVLCV-UHFFFAOYSA-N	458.906	3.445	0	1	JGAF	
O=S(=O)(c1ccc(C(F)(F)F)cc1)[C@@]12CC[C@@H](O)C[C@]1(O)COc1c(F)ccc(F)c12	71341173	HDDNSUIXRLQJQW-ZUSMLRIVSA-N	464.408	3.321	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2ccccn2)C[C@@H]1C	95687106	HIQMJZCGNSVQHC-LLJLJFOGSA-N	454.571	3.046	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@@H](C)N(C)C[C@H]1C	95687467	KCDFBMJFIMZSPM-VTJXTGGHSA-N	473.574	3.371	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95703447	CZTPXHMWXQRNRF-BNZRLTAJSA-N	451.567	3.341	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)Cc1cncnc1	95728347	YULGXYJJTAAZHO-XFAGBWLFSA-N	479.556	3.030	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)CC1CCOCC1	95731783	IPGCYDACBMVSLM-MHPIHPPYSA-N	485.600	3.466	0	1	JGAF	
COc1ccc(NC(=O)Nc2cccc3c2O[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1	95846596	RMUSSKPHVHOYNI-HOIFWPIMSA-N	470.570	3.121	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(=O)(=O)c1ccc(C)cc1)CC31CCN(C)CC1	95867761	SVRMGLGOVLSVPJ-QHCPKHFHSA-N	483.634	3.197	0	1	JGAF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1	95899890	NPRVABSOPWFRJO-UMCFOFDKSA-N	480.561	3.135	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1F	95901263	PQGDHXQAWUKBGY-JVAYHFFQSA-N	468.525	3.265	0	1	JGAF	
COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccc4)nn3)O[C@H]2CO)cc1	95905223	UUZPIDYGQWUWPP-FUDKSRODSA-N	451.527	3.074	0	1	JGAF	
COc1ccc2c(c1)CCCN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2	96285175	BMWUIIPULBWCPO-UHFFFAOYSA-N	495.643	3.416	0	1	JGAF	
CC[C@H](C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](C(=O)O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	100066674	VUJKPYBHOITRIE-HTXINJHGSA-N	494.558	3.397	0	1	JGAF	
CC[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1occc1Br	101132054	KEIVUSZDMGLEIZ-LBPRGKRZSA-N	462.300	3.352	0	1	JGAF	
NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cccc(CN5CCOCC5)c4)c3)ncnc12	114342581	HGNBWJGVQVTGIE-UHFFFAOYSA-N	496.571	3.425	0	1	JGAF	
C[C@H](Nc1nc2c(/C=C3\NC(=O)NC3=O)cnn2c(NC2CC2)c1C#N)c1cccc(Cl)c1	117825373	ZNSOWXGHUKNHQP-FQKVVYMKSA-N	462.901	3.182	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C=C[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1	169303252	NDNKRBKOMOBGDC-XWOVPUAZSA-N	486.538	3.222	0	1	JGAF	
CCCC(CCC)(c1ccc(OS(N)(=O)=O)c(C)c1)c1ccc(OS(N)(=O)=O)c(C)c1	169309973	GUXQDRBASIIYRH-UHFFFAOYSA-N	470.613	3.354	0	1	JGAF	
COC(=O)[C@H](Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12)c1ccccc1	169352021	CRXZLZPFZKAGOW-HXUWFJFHSA-N	494.454	3.168	0	1	JGAF	
NC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)NCc3ccccc3C(=O)O)c(Cl)c2)cc1	206939970	JQTQZVMIMLAMLE-UHFFFAOYSA-N	494.935	3.411	0	1	JGAF	
C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(C2CC2)c1	220889213	WVBXXFRDRUYJPZ-NSHDSACASA-N	473.928	3.311	0	1	JGAF	
CC[C@@H]1O[C@]12[C@H](O)C[C@H]([C@@H](CC(C)C)C(=O)c1cc([C@@H](OC)C(C)C)c(O)c(C=O)c1O)O[C@H]2O	238776922	BBNGNPNFMQLQLU-WVMXEJHJSA-N	494.581	3.115	0	1	JGAF	
C[C@@H](CC[C@H](O)CCO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]21C)[C@@]1(C)CC[C@@H](O)C[C@@]1(C)C[C@H]3O	255268825	STJSGKOODFMUKM-NWWFKAHNSA-N	452.676	3.498	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	299875337	CUHALVCYCFGNCX-HZGQWHLTSA-N	456.539	3.327	0	1	JGAF	
Cc1cc(C)c2[nH]c([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2c1	586938052	UJIXZXBMHFXHHQ-INIZCTEOSA-N	455.989	3.287	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)cc(C)c3[nH]2)[C@H](C)O)cc1	586939855	XYSVTEKZFFFRPN-APPDUMDISA-N	454.346	3.043	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCC(=O)N3CCOCC3)cc2)N1	587767568	RTEOBUXPFMWMMN-JLCFBVMHSA-N	463.347	3.449	0	1	JGAF	
Cn1c(C(=O)NCCCN2CCOCC2)cc2c(-c3ccc(NC(=O)c4ccccc4)cc3)ncnc21	653850144	FMBOOTWCGMYZLG-UHFFFAOYSA-N	498.587	3.340	0	1	JGAF	
Cc1cc(C)c(S(=O)(=O)N(CC(N)=O)c2ccc(Nc3ccnc(N4CCCC4)n3)cc2)c(C)c1	1857593565	MSPGSBFYIPCBRQ-UHFFFAOYSA-N	494.621	3.426	0	1	JGAF	
Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4C[C@@H]5CC[C@H](C4)N5)c(F)c3)sc2n1	1857596676	SRMNZXZYWMZEEH-GASCZTMLSA-N	457.550	3.378	0	1	JGAF	
O=C(CCN1CCn2nccc2C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2	1857599725	BPOLNMFDGOIHER-UHFFFAOYSA-N	465.608	3.106	0	1	JGAF	
COC[C@@H]1OC[C@]2(C)[C@H](CC[C@]3(C)[C@H](CC(=O)NCc4ccc5c(c4)OCO5)[C@@H](O)CC[C@H]32)O1	2356315403	WLXVDCQGINSGTE-OUFLVQHASA-N	475.582	3.003	0	1	JGAF	
COc1cc(CC[C@@H](O)C[C@@H](O)CCc2ccc(O)c(OC3CCCC3)c2)cc(OCO)c1O	2356358192	YFLNSXUCASDJPF-VQTJNVASSA-N	476.566	3.434	0	1	JGAF	
CC(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)CC(C)=CCC[C@@H](C)[C@H]2CC[C@@](C)(O2)[C@@H]1OC(C)=O	2356456677	MYOSOCZXLZVXDH-UUWLEPSXSA-N	450.528	3.116	0	1	JGAF	
C[C@@H](C=C[C@@H](C)[C@@H](C)CO)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356499759	KCGCBQKWOISAIN-KKCIUWNDSA-N	464.687	3.375	0	1	JGAF	
O=C(N[C@H]1CN(Cc2ccc(CO)o2)CCC[C@H]1O)c1ccc(OCc2ccc(F)cc2)cc1	2356870831	XVAOEALZMSTRQY-LOSJGSFVSA-N	468.525	3.245	0	1	JGAF	
C[C@]1(C(=O)Nc2ccc3c(c2)OCCO3)CSCC(=O)N1C1CCN(Cc2ccccc2)CC1	169303569	JNIPRHBIVPDLKQ-AREMUKBSSA-N	481.618	3.395	0	3	JGAF	
CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@H](Cc1ccc(O)cc1)NC(=O)CC12CC3CC(CC(C3)C1)C2	199204191	QKBXMYWZXJBOAJ-MKXZKPADSA-N	495.664	3.399	0	3	JGAF	
COc1ccc2[nH]cc(CCNC(=O)C3CCC(CNC(=O)CNC(=O)c4ccccc4)CC3)c2c1	12896381	JWKFWGMDPBNXPS-UHFFFAOYSA-N	490.604	3.188	0	1	JGAF	biogenic
COC(=O)[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C	13607531	RTUKHTWIYVLLMU-HDKIKNFVSA-N	476.522	3.363	0	1	JGAF	
COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@@H]([C@H]21)N3S(=O)(=O)Nc1cc(F)c(F)cc1F	13681478	MGHRYTFHGHZSPC-HBMCJLEFSA-N	481.496	3.132	0	1	JGAF	
COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(S(C)(=O)=O)cc2)cc1	13761481	IBHRHASLMMYFEZ-AREMUKBSSA-N	494.521	3.226	0	1	JGAF	
CCO/C(O)=C1\C(COC[C@H](O)CO)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl	26467808	NPAQJDCIIHYAEG-SEQODOHZSA-N	474.337	3.155	0	1	JGAF	
NCc1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1	26573583	RUXSHSGABXEOFK-DEOSSOPVSA-N	451.592	3.201	0	1	JGAF	
CC(C)C[C@H](C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(N)=O)C(C)C	28459129	YRVCUCHXJNOQRM-CZYKHXBRSA-N	477.646	3.162	0	1	JGAF	
COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)N2	29128629	WDUGRIUDFIWVLZ-UHFFFAOYSA-N	474.564	3.293	0	1	JGAF	
CCCNC(=O)CC[C@@H](NS(=O)(=O)c1ccc(Br)c2ccccc12)C(=O)NCCC	49053641	HNSIMGIWUPDVLR-GOSISDBHSA-N	498.443	3.082	0	1	JGAF	
Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(N)=O)ncn4-5)CC3)cccc2n1	64510370	HLQJZFFWUXHYMB-UHFFFAOYSA-N	468.561	3.085	0	1	JGAF	
Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccc(Cl)cc2)[C@H](N)CC3)cn1	68245449	YMXKRISQYPIPLQ-DHIUTWEWSA-N	475.014	3.031	0	1	JGAF	
Cc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCCOCCN(C)C)co1	82069219	GFSGCXKEDIGGCF-JOCHJYFZSA-N	465.550	3.113	0	1	JGAF	
CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](NCCc1ccccc1F)CC1(CCN(C(C)=O)CC1)O2	82182511	KUECTOQYUYXPAB-DHLKQENFSA-N	497.611	3.363	0	1	JGAF	
CCCN(CCN1CCN(C(=O)c2c[nH]c3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1	95571936	SJIPQSFBLAVVRK-SFHVURJKSA-N	466.655	3.234	0	1	JGAF	
Cc1ccc(NC(=O)NCCNC[C@H](O)COc2ccc(OCCOC3CCCC3)cc2)cc1	95604679	BWRYWVZCQTUAKZ-QFIPXVFZSA-N	471.598	3.484	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)OC[C@H](C)NC[C@H](C)[C@@H](OC)CN(C)C2=O	95668594	QTTOBGDGRJHAMA-QQMNAOGKSA-N	455.555	3.041	0	1	JGAF	
C/C=C/c1ccc([C@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4ccc(OC)cc4)C[C@H]23)cc1	95877091	YCMWBXHYJYTYML-ZDRBWCNMSA-N	456.608	3.342	0	1	JGAF	
COc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)O)O[C@@H]2CO3)c1	95889511	VQAXLCHOWXAFBB-HFSMHLIXSA-N	469.494	3.195	0	1	JGAF	
Cc1c(C(=O)Nc2ccc(Oc3ccnc(C(N)=O)c3)c(F)c2)c(=O)n(-c2ccccc2)n1C	142891258	AEUQVUHYNJZUMV-UHFFFAOYSA-N	461.453	3.162	0	1	JGAF	
COc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccccc3F)NN(C(=O)c3ccc(C)cc3)[C@@H]2C1=O	169303136	RCDOLZWERHGXIU-ZRBLBEILSA-N	459.477	3.403	0	1	JGAF	
C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C/CC/C=C\C=C/[C@@H]1C	169357490	OYOKHBHOTQDIPM-BKZPRJRISA-N	457.567	3.342	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1CC[C@@H](N)C[C@@](C)(O)C1	169699509	CATWESQSWJEUNP-ZSDNHXBWSA-N	476.553	3.392	0	1	JGAF	
C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(Br)cc2)no1	221666537	QJFYKXSETKYZJA-MISXGVKJSA-N	475.303	3.168	0	1	JGAF	
C[C@H](O[P@](=O)(O)[C@H](CCc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O	253636471	MEDACFPWUJRLOU-DZFGPLHGSA-N	488.477	3.041	0	1	JGAF	
O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)c1ccccc1	261155782	PWGOIITXHIWDRA-MEMLXQNLSA-N	471.623	3.465	0	1	JGAF	
Cc1ccc2c(c1)C(=O)C(=O)N2C[C@H](CO)NCCCNc1ccnc2cc(Cl)ccc12	299825185	DCZKQUJUBWSMIN-QGZVFWFLSA-N	452.942	3.179	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](C)c3ccc(F)cc3)N(C(=O)c3cnccn3)C2)c1	299888109	ZWUXYWHRPIKGLU-YJGRUCBDSA-N	478.524	3.302	0	1	JGAF	
COc1ccc(S(=O)(=O)Cc2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)cc1	586920866	SMORJPPZHZWSFR-UHFFFAOYSA-N	487.559	3.355	0	1	JGAF	
CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1	586939153	YGWDZOKYQAJXKM-GOSISDBHSA-N	471.608	3.091	0	1	JGAF	
CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cc(Br)cc(C(=O)O)c3[nH]2)s1	587024037	LDMKXZQHTYQUCH-UHFFFAOYSA-N	454.306	3.813	0	1	JGAF	
COc1cc2c3c(c1)O[C@@]1(c4ccccc4OC(=O)[C@H]1CN1C(=O)c4ccccc4C1=O)[C@@H](C2)C3=O	587437952	MDVQKIQUSAWMQF-BCDQWZCSSA-N	481.460	3.170	0	1	JGAF	
C[C@]1(c2ccc(S(=O)(=O)NCCC(=O)O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587608801	SVGMEOMHHXHVFA-XUZZJYLKSA-N	483.498	3.022	0	1	JGAF	
COc1ccc([C@@]2(CNC(=O)CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587755445	OJHZFCLQSPVFPW-WHEQGISXSA-N	479.346	3.356	0	1	JGAF	
CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(N3CCN(CCO)CC3)nc12	653743744	HOSGYLWDAJEBNB-UHFFFAOYSA-N	472.597	3.265	0	1	JGAF	
CS(=O)(=O)c1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccccc3)C2)cc1	653760652	MSIUEGZCHSPMEQ-QFIPXVFZSA-N	455.561	3.093	0	1	JGAF	
C[C@]1(CN2C(=O)c3ccccc3S2(=O)=O)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21	962958221	NRIPDOCMCZGUAP-OAQYLSRUSA-N	480.508	3.417	0	1	JGAF	
CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1	1857569459	BICVGZIZTMOLHN-SSGKUCQKSA-N	496.633	3.188	0	1	JGAF	
CCc1ccc(S(=O)(=O)NCCN2C(=O)C(c3ccc(O)cc3)=C(c3ccc(F)cc3)C2=O)cc1	1857759221	HKZBQRUAFZCAOJ-UHFFFAOYSA-N	494.544	3.352	0	1	JGAF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)COS(=O)(=O)O	2356342652	CBOVWLYQUCVTFA-BJSXQCTJSA-N	492.612	3.142	0	1	JGAF	
CC=C1CN2[C@H](C(=O)O)Cc3c([nH]c4ccccc34)[C@]2(C)C[C@@]1(C)[C@@H](COC(C)=O)C(=O)OC	2356511643	GNJQKYXSIVCTTN-WYWSTJKSSA-N	468.550	3.403	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1	4080638	SGQKDHUXYNOQAN-KAGYGMCKSA-N	472.948	3.422	0	1	JGAF	
COc1cc(Br)c([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCO)cc1OC	4205910	NVFYYIDYEVTUJC-IEBWSBKVSA-N	483.746	3.320	0	1	JGAF	
CCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1	13758769	JHLMUSUWOQINSF-UHFFFAOYSA-N	484.626	3.497	0	1	JGAF	
CCc1ccc(CNC(=O)[C@@H](C)N2C(=O)N3CCc4c([nH]c5ccc(OC)cc45)[C@]3(C)C2=O)cc1	15955726	MQPZBBCBBCGPEC-CHAGWJKLSA-N	474.561	3.479	0	1	JGAF	biogenic
CC(C)CCN1Cc2ccc(C(=O)N(C)CCC3CCNCC3)cc2C[C@H](CC(=O)O)C1=O	26508379	NMCRMSDRKRSKLI-HSZRJFAPSA-N	457.615	3.170	0	1	JGAF	
O=C(C1CCN(c2ccncc2)CC1)N1CC[C@@H](CNS(=O)(=O)/C=C/c2cccc(Cl)c2)C1	28955911	ZUYVIOMDCLIRQS-ULXKQSRTSA-N	489.041	3.390	0	1	JGAF	
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1C[C@H](OC)C[C@@H]1C(N)=O	34799999	YFQAPABPZZSLEM-FZKQIMNGSA-N	459.909	3.249	0	1	JGAF	
Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)Nc1ccnn1C)C2=O	73138466	SXXTUZFVBVFYTQ-UHFFFAOYSA-N	459.337	3.151	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cncnc1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95680478	JOIQTQSMOOZUOJ-GLDPYIMESA-N	498.628	3.014	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C=C[C@@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1	100679123	BAGRNOLJNGNKJI-WQRAYAPSSA-N	451.998	3.461	0	1	JGAF	
C1=N/CCNCCNCC/N=C/c2ccc(cc2)OCc2cccc(n2)COc2ccc/1cc2	104253883	NRZMZBQZJSDGMZ-GFTXTJKWSA-N	457.578	3.270	0	1	JGAF	
Cn1ncc2c1[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)[C@H]1[C@@H]3C[C@@H]4C[C@]1(C2)C[C@@]4(C)O3	169291226	YQFJLFIRBMHTJS-QQWAPSLOSA-N	481.549	3.336	0	1	JGAF	
O=C(NC1CCCCC1)NS(=O)(=O)N1CCC(CCNC(=O)c2nsc3ccccc23)CC1	169341556	PNTJHKRJEGTCCP-UHFFFAOYSA-N	493.655	3.005	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)CC(F)(F)C1	169699289	GZHPOGVPEBAKBW-SNVBAGLBSA-N	483.495	3.219	0	1	JGAF	
Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2(C)CCOCC2)o1	205437827	ZMIYRIGYJBURQV-QHCPKHFHSA-N	467.522	3.305	0	1	JGAF	
CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1	586936453	NAVKLBQMQXSWIT-HXUWFJFHSA-N	460.625	3.168	0	1	JGAF	
COc1ccc(-c2nc3c(N)ncnc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1	586949103	ZEGKJMUFDKQRTJ-UHFFFAOYSA-N	475.328	3.174	0	1	JGAF	
COC(=O)c1cc2[nH]c(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)nc2cc1OC	586950145	ALONQTQZZVISFT-UHFFFAOYSA-N	458.540	3.290	0	1	JGAF	
Cc1nn(C)c(C)c1[C@@]1(CN2CCOCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587336620	AGGZNYQBONXKES-AOYPEHQESA-N	465.525	3.468	0	1	JGAF	
Cc1nn(C)cc1[C@]1(CCN2CCOCC2)N[C@H](C)Cc2cc(Br)c(F)cc21	587756480	LOVUCLRDGACGPA-SPLOXXLWSA-N	451.384	3.130	0	1	JGAF	
O=C(CCc1ccccc1F)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1	618017123	GCELYTCPOOLFJI-AREMUKBSSA-N	454.542	3.278	0	1	JGAF	
O=Cc1cc([C@]2(CN3CCC(C(F)(F)F)CC3)N[C@H](C(=O)O)Cc3cccc(F)c32)c[nH]1	962898090	FCNQRVNCMSJFRZ-RXVVDRJESA-N	453.436	3.083	0	1	JGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1c1c(F)cccc1F	963685966	JLMUUXMMNGGLOB-FUDKSRODSA-N	452.457	3.168	0	1	JGAF	
Cc1cnc([C@@](C)(CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)o1	1772611214	KBDNERQTCHZMGK-HSZRJFAPSA-N	456.449	3.434	0	1	JGAF	
Oc1nc(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2cc(C(F)(F)F)ccc2s1	1772653739	UBQPRPNETAANDC-CYBMUJFWSA-N	480.516	3.478	0	1	JGAF	
O=S(=O)(NC[C@@]1(O)CCOc2ccc(Br)cc21)c1cccc(Br)c1	1857579138	HFXOFPAFZYUFIT-INIZCTEOSA-N	477.174	3.160	0	1	JGAF	
O=C1CC[C@@H](C(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)N1	1857601715	LTAOPANMIMDNED-SFTDATJTSA-N	473.495	3.156	0	1	JGAF	
O=C(N[C@H]1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)C1)c1nc(CP(=O)(O)O)cs1	1857645301	CGULBITYYWFJIG-ZDUSSCGKSA-N	494.293	3.269	0	1	JGAF	
Cc1cn(-c2ccc3n(c2=O)CCN(C[C@]24C[C@H]2COc2ccc(C(F)(F)F)cc24)C3=O)cn1	1857769855	DVRJXBHNVKVMOA-QMHKHESXSA-N	470.451	3.167	0	1	JGAF	
CCN1[C@H]2O[C@H]3CC[C@@]2(C)[C@H]2C[C@@]4(O)[C@H]1[C@]32[C@@H]1C[C@H]2CC[C@]4(O)[C@H]1[C@H]2OC(=O)C=Cc1ccccc1	2356450949	OWNAHFPYWRUSLG-CQJKIQKHSA-N	491.628	3.369	0	1	JGAF	
C[C@H](CC[C@@H](O)C(C)(C)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356573447	NHPWQASMMFUHIZ-CIZOZVSUSA-N	452.676	3.496	0	1	JGAF	
COC(=O)[C@@H]1N=C(c2ccc(OC)cc2)O[C@]12C(=O)N(Cc1ccc(OC)cc1)c1ccccc12	95568781	OAOQDHNDSLRFET-HOFKKMOUSA-N	472.497	3.465	0	3	JGAF	
O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)c1cccc(Br)c1	1582393	SONBIKCMTGMUHM-AWEZNQCLSA-N	474.092	3.479	0	1	JGAF	
COC1(c2cc(F)cc(OCc3nc(-c4ccc(F)cc4)c(S(N)(=O)=O)o3)c2)CCOCC1	13439553	QVCBATPHRWJYIH-UHFFFAOYSA-N	480.489	3.498	0	1	JGAF	
O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccc(Cl)cc1	34801551	KAALXKXXWZCFLC-NRFANRHFSA-N	476.982	3.418	0	1	JGAF	
COc1ccc2nccc(N3CC[C@H](SCCNCc4ccc5c(n4)NC(=O)CS5)C3)c2n1	35834574	IUVOTHWPMIKARN-INIZCTEOSA-N	482.635	3.179	0	1	JGAF	
CCN(CC)c1nc(NCCNC(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2n1	40465572	DBQUIRQQHIFYSA-UHFFFAOYSA-N	453.543	3.344	0	1	JGAF	
CN(Cc1ccc(C2=NCCN2C)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1	45497019	YZSMKDMHMIIGAT-UHFFFAOYSA-N	494.599	3.165	0	1	JGAF	
Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@@H](N)CC3)cn1	68245454	IZVQIBQFDXNXHX-GOTSBHOMSA-N	475.014	3.031	0	1	JGAF	
COc1cc(O)c2c(c1Cl)C(=O)OCCCCC(=S)N[C@H](c1nc(CN)no1)CSC2	71295031	MFTVUMZLOHUAQU-NSHDSACASA-N	487.003	3.128	0	1	JGAF	
O=C(NC1(O)CC1)c1cn(-c2cccc(-c3ccc([C@@H]4C[C@@H]4C(=O)O)cc3)c2)c2ncccc2c1=O	72110176	UGOZDRKOSSYHBA-VXKWHMMOSA-N	481.508	3.453	0	1	JGAF	
NCCOC(=O)[C@H]1CCCN1C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	82073203	IOYUZVLWVIQUAP-CQSZACIVSA-N	465.350	3.486	0	1	JGAF	
COCC(=O)NCCCCNc1nc(NCc2cccs2)c2cc(OC)c(OC)cc2n1	82118522	LSQBYPANRDZAJV-UHFFFAOYSA-N	459.572	3.275	0	1	JGAF	
CC[C@@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1	82236023	MHKNJQBGYBXQIV-NGXZDTIWSA-N	498.668	3.201	0	1	JGAF	
O=C(N[C@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5)c1ccc(Cl)cc1	87723618	TXKIESIEWNDVGJ-QLAQRWPWSA-N	480.992	3.408	0	1	JGAF	
CS(=O)(=O)c1ccc(NCc2cnn(C3CCN(C(=O)OC4CCC4)CC3)c2)c(F)c1	95593393	VIPPGNDMWVWXRM-UHFFFAOYSA-N	450.536	3.364	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C	95679693	BREVZCHILCNKPX-OSWQYVSFSA-N	480.609	3.436	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(C(=O)C2CC2)C[C@H]1C	95679726	GMSPGMPHRJPROC-STXHMFSFSA-N	499.530	3.320	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1cccnc1)[C@H](C)CO2	95688891	LTXUUMGQLHONAZ-XLNZFTOWSA-N	468.598	3.436	0	1	JGAF	
CCNC(=O)c1cc2c(c(-c3cccc(-c4ccncc4)c3)n1)[C@@H](CCO)N(S(=O)(=O)CC)C2	95796251	LZDIVIOBVXYZDR-JOCHJYFZSA-N	480.590	3.149	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCCC1)CC31CN(C(=O)CC2CC2)C1	95796677	BNKASBYUNURLAO-QFIPXVFZSA-N	465.594	3.133	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@@H]2CC[C@@H]3[C@@H](CN3Cc3cc(-c4ccccc4)on3)O2)cc1	95869294	HEANJGJHUZJNCL-BGWNEDDSSA-N	453.564	3.360	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1	95900863	YWCZLJIWAJYPHK-LQZFSELZSA-N	464.562	3.169	0	1	JGAF	
CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(C(C)(C)C(N)=O)C3)ccc1-2	96269652	URJZVCLYZAHDRG-UHFFFAOYSA-N	452.584	3.248	0	1	JGAF	
COCCC[C@H]1c2c(C(=O)N3CCOCC3)nn(-c3ccccc3)c2-c2ccccc2S1(=O)=O	112931385	UEZIQNZPMYHYHA-NRFANRHFSA-N	481.574	3.267	0	1	JGAF	
CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(F)cc3)CCC1)N(C(=N)N)CC2	117337018	AWTKAZNIOHIRTB-QHCPKHFHSA-N	488.629	3.448	0	1	JGAF	
N=C(N)NCCCc1[nH]c(=O)n([C@H](CC2CCCCC2)C(=O)N2CCC(c3ccccc3)CC2)c1O	169721789	KSLUEHCZTLTSHQ-HSZRJFAPSA-N	496.656	3.215	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1C[C@H](N)[C@@H](F)CCO1	221409167	HSTABKBTSDIQRU-WFBYXXMGSA-N	466.489	3.173	0	1	JGAF	
C[C@]12[C@H]3C[C@H]4C[C@]1(CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](c5ccc(=O)oc5)[C@@H](O)C[C@]12O)O[C@](C)(O4)O3	255250645	OBJNGSFPVMJDQZ-YDXVAFAKSA-N	458.551	3.072	0	1	JGAF	
COC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)n2ccnc2n1	299861051	HOGIPROMEUJZIJ-UHFFFAOYSA-N	450.455	3.424	0	1	JGAF	
COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2nc3ccccc3s2)cc(OC)c1O	299865016	SLEGJVYHHNPJHZ-KRWDZBQOSA-N	456.549	3.451	0	1	JGAF	
CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc(S(C)(=O)=O)ccc4[nH]3)cc2)cc1	586944911	QVGNHIGBCGFZSP-UHFFFAOYSA-N	483.571	3.315	0	1	JGAF	
COC(=O)c1ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2c1OC	586950880	FMZMGNOCJMNALD-UHFFFAOYSA-N	480.340	3.228	0	1	JGAF	
CC1=C(c2ccc3nc(CCN4C(=O)COc5cc(Br)ccc54)[nH]c3c2)NNC(=O)C1	587001277	DPNPQLJYKCICAS-UHFFFAOYSA-N	482.338	3.049	0	1	JGAF	
COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1-c1ccc(F)c(C(=O)OCc2ccccc2)c1F	587944023	WMGYOCDGWJUOCV-UHFFFAOYSA-N	489.427	3.384	0	1	JGAF	
O=C1C[C@@]2(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2c(c3cccc4c3n(c2=O)CCC4)O1	962974606	KSXTXFSANWLZAH-MYYSRTQBSA-N	486.858	3.031	0	1	JGAF	
COc1ccccc1CC[C@@]1(c2cccc(F)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963211162	AWBJXWSRSQUPBP-BCQCSXDESA-N	474.536	3.192	0	1	JGAF	
CC[C@@]1(c2ccc(O)cc2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963705992	SVDRDHIIORBZMD-DPZBCOQUSA-N	460.530	3.078	0	1	JGAF	
Nc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)C3(OCCCO3)c3cc(F)ccc32)cc1	1772582382	HLNZDOIDZOKPMN-UHFFFAOYSA-N	490.491	3.235	0	1	JGAF	
COc1ccccc1-n1c(O)nc2c(C(=N)NO)nc(-c3ccccc3Br)nc21	1857552455	ZLYKQJYAKOIBIA-UHFFFAOYSA-N	455.272	3.263	0	1	JGAF	
NCCNCC(CN)(Cc1ccccc1Br)Cc1ccccc1Br	1857576628	FTJCIUASGJLQAR-UHFFFAOYSA-N	455.238	3.490	0	1	JGAF	
COc1cccc(NC(=O)CN2[C@H]3CCC[C@@H]2C[C@@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C3)c1	1911577692	VWUVDDBTGUXEOG-MZADTFQBSA-N	497.592	3.475	0	1	JGAF	
COc1ccc(CNC(=O)[C@@H]2CCC[C@H](NC(=O)Nc3ccccc3)CN(C)C(=O)C2)cc1	2356299035	SMNFCUIKUPNWGW-CTNGQTDRSA-N	452.555	3.150	0	1	JGAF	
CC1=C[C@H](CNC(=O)c2ccccn2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1	2356870079	XHQCIROWPJTGJO-VXNXHJTFSA-N	476.645	3.363	0	1	JGAF	
Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)cc1C	4128039	PKLWKMDJVMXNKX-YWZYQIPGSA-N	463.578	3.004	0	1	JGAF	
COc1ccc(C(=O)N2CCN(CC(=O)N(C)C)CC2)cc1OCCc1ccc(Cl)cc1Cl	13643454	UAMXEKYHGKDQPA-UHFFFAOYSA-N	494.419	3.470	0	1	JGAF	
COc1cc([C@@H]2SCC(=O)N2CCCN(C)CCOc2ccc3c(c2)OCO3)cc(OC)c1O	13799715	AZMSQLYJTKIYTH-DEOSSOPVSA-N	490.578	3.113	0	1	JGAF	
CCOC(=O)[C@H](Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCN(C(C)=N)CC2)cc1	34689181	IPFYCMPFMMRMFR-RUZDIDTESA-N	493.608	3.462	0	1	JGAF	
CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)O)c1ccc(F)cc1F	35880023	YCNFITCBRJIXSU-YPAWHYETSA-N	456.489	3.247	0	1	JGAF	
CCC1(CC)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O	36413213	PSBXYQNRXKCBMB-KRWDZBQOSA-N	471.005	3.464	0	1	JGAF	in-vitro
CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)Cc1ccccc1C2	38157278	HDLPVLYONYYNIJ-XMMPIXPASA-N	458.606	3.340	0	1	JGAF	
CCOc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Oc2ccc(C)cc2)CC1	40422204	QHSLISDOIAFQGA-QFIPXVFZSA-N	490.604	3.494	0	1	JGAF	
O[C@](CN1CCN(Cc2ccc(Br)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F	40564374	BRECEMURHBZSLC-JOCHJYFZSA-N	492.368	3.024	0	1	JGAF	
COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)sc(=O)n5C)CC3)c2c1	45228923	HXJKSSBLCGLCTH-DEOSSOPVSA-N	478.618	3.444	0	1	JGAF	
Cc1nc2ccccc2n(CC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)c1=O	45387565	QVEXZGOTIARLFX-QFIPXVFZSA-N	458.493	3.210	0	1	JGAF	
CCN(C(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/N(C)C)C1)c1cccc(C)c1	59545802	OMTVBUJWMBEVHV-XYDKVEKUSA-N	460.600	3.278	0	1	JGAF	
O=S(=O)(Cc1ccccc1)N1CCC(N[C@@H](c2cnccn2)c2ccc(F)cc2F)CC1	72184312	DWAJXOVGIYDMII-HSZRJFAPSA-N	458.534	3.428	0	1	JGAF	
COCC(=O)NCC(C)(C)CNc1nc(NCc2ccco2)c2cc(OC)c(OC)cc2n1	82119900	WHDXJADGWRJARJ-UHFFFAOYSA-N	457.531	3.053	0	1	JGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(OC(C)C)cc3C2)C1	95596308	XYUULJSWRCZMRN-VSMXULOVSA-N	457.615	3.096	0	1	JGAF	
O=C(NCc1cccc(F)c1)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1	95880126	IYPFZOWXRLAZPR-ALLMYJPZSA-N	487.575	3.344	0	1	JGAF	
Cc1cc(C)nc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)c1	114183045	VSTMNVUQYZCINC-IRXDYDNUSA-N	451.575	3.013	0	1	JGAF	
Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)c(C)n3)CC[C@H]2C)c1	117206242	NJWCKDWXWLTKKL-OAHLLOKOSA-N	459.476	3.434	0	1	JGAF	
C[C@@H](C(=O)O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	118924805	FAYYTQMQTAKHRM-BRZMLNGFSA-N	466.659	3.446	0	1	JGAF	
C[C@H]1CN(CC2CCOCC2)CCN1C(=O)N1Cc2c(NC(=O)c3ccc(F)cc3)n[nH]c2C1(C)C	149327014	BYMISAVNWFUWHI-KRWDZBQOSA-N	498.603	3.405	0	1	JGAF	
COC(=O)C[C@H]1C(C)(C)C(=O)[C@]2(O)CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O	238776189	LTPQVOUDFKKUSP-KIULOPOQSA-N	484.545	3.479	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NC[C@H](O)CC	299886737	XSAUTVDIQSVJHY-UPKQVVFYSA-N	472.538	3.090	0	1	JGAF	
O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	587168139	SPZGOCJRZVATKH-HXUWFJFHSA-N	473.530	3.092	0	1	JGAF	
CCCN1C(=O)N[C@]2(O)[C@]3(Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c3ccccc3[C@]12O	587341806	XTJPSDFXKPREJT-CYRJMILMSA-N	490.487	3.068	0	1	JGAF	
CC(=O)Nc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCN(C(C)=O)CC3)C[C@@H]2C(C)C)cc1	2356321877	BOSYPKZYCXNERA-KYPHJKQUSA-N	496.652	3.310	0	1	JGAF	
C[C@@H]1CC2=C3C1=C[C@]1(C)C[C@H](O)[C@](C)(C[C@H](O)[C@H](O)[C@](C)(O)CO)[C@@H]1[C@H]3CCC2=CBr	2356430684	YYAQDQSNICELJC-OERVVUGCSA-N	497.470	3.200	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1F	61922808	RQLOITHXBXVBKT-JJYQKYQYSA-N	468.525	3.265	0	3	JGAF	
CNC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	756344	SIFVCXVCERVXSF-HSZRJFAPSA-N	480.609	3.192	0	1	JGAF	
Cc1cccc(COc2ccc(C(=O)[C@H]3C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccncc3)cc2)c1	2253441	WYMDLTLBKOQWKS-DQEYMECFSA-N	471.557	3.482	0	1	JGAF	
COc1ccc(C(=O)N[C@@H](C(=O)NCC2CCN(C(C)C)CC2)c2ccccc2N(C)C)cc1	13534865	BUOSCOPJYMDWTM-RUZDIDTESA-N	466.626	3.469	0	1	JGAF	
COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc(N5CCOCC5)cc4)CC3)c2c1	13679099	DTUIKCYPLPUCPC-UHFFFAOYSA-N	493.608	3.005	0	1	JGAF	
O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)no3)s2)CC1	20581008	VSZXBJRROAVGPO-UHFFFAOYSA-N	461.443	3.162	0	1	JGAF	
CCCC[C@@H](Sc1nc2ccccc2c(=O)n1Cc1cccnc1)C(=O)N1CCC(C(N)=O)CC1	40863503	GAMCIWINIRNJHG-JOCHJYFZSA-N	493.633	3.215	0	1	JGAF	
O=C1N(C[C@@H](O)CN2CCN(c3ccccc3)CC2)CCC1(c1ccccc1)c1ccccc1	45290382	PBKUITYMSMZGQY-MHZLTWQESA-N	455.602	3.388	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3CCc4ccccc4C3)cc2)cc1	66167256	YWBUPKRFVJXUQU-UHFFFAOYSA-N	463.603	3.262	0	1	JGAF	
COc1cc2nc(N3CC[C@H](NC(C)=O)C3)nc(NCCc3ccc(F)cc3)c2cc1OC	82130929	NBTTZDFIBOXALE-SFHVURJKSA-N	453.518	3.156	0	1	JGAF	
CC[C@H]1Cn2c(c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3ccncc3)c2=O)N1	82207893	KDBXRKKVLDSZJG-INIZCTEOSA-N	461.444	3.168	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C	95679425	QPDWGISQAKGQPR-XHNVNVPESA-N	480.609	3.436	0	1	JGAF	
O=C1[C@@H]2Oc3c(O)ccc4c3[C@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C[C@]12CCc1ccccc1C2	100797376	XALNSWJGDWVXQW-DNQXJSMESA-N	457.570	3.311	0	1	JGAF	
COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@@H]1C(=O)OCc1nnc(-c2ccccc2Cl)o1	102372793	SDSFZJCIWUGEMW-BYFYWULKSA-N	461.858	3.387	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)Cc2ccccc2OC)C1	104543381	MVIYZLJAZAZJCD-PKTZIBPZSA-N	484.593	3.358	0	1	JGAF	
COc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCCC2)n1	115983942	SVSZIXFDZFDSAL-SJLPKXTDSA-N	489.584	3.264	0	1	JGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4ccc(-n5cccn5)cc4Cl)nc23)N1	205024309	DTSFBNJVCNDOJO-IUXPMGMMSA-N	475.900	3.067	0	1	JGAF	
COc1cc(OC)nc(Oc2cccnc2C(=O)N[C@H](CC(=O)O)c2ccccc2Cl)n1	261162257	RBGXRNJTHXOFKP-CQSZACIVSA-N	458.858	3.280	0	1	JGAF	
O=S(=O)(NCc1nc2c(F)cnc(Br)c2[nH]1)c1ccc(Br)s1	586941977	GKHGUPZSKSOZED-UHFFFAOYSA-N	470.143	3.162	0	1	JGAF	
CCn1cc([C@@]2(CC(=O)C(=O)OC)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cn1	587341032	IOMPPHGDAZZQEG-XUZZJYLKSA-N	452.438	3.134	0	1	JGAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ncccc1S(=O)(=O)N1CCOCC1	587866063	CTDGVAQYJJWHMM-UHFFFAOYSA-N	482.484	3.373	0	1	JGAF	
N[C@H]1CCN(CCCOc2ccc(-c3nc4ccc(OCCCN5CC[C@H](N)C5)cc4o3)cc2)C1	1772579141	BIAMYZCEEUPXLJ-VXKWHMMOSA-N	479.625	3.099	0	1	JGAF	
Cc1nnc2c(=O)n(C3CCCC3)c3nc(Nc4ccc(N5C[C@H](C)N[C@@H](C)C5)cc4)ncc3n12	1857543103	HORXVQSVJNQPCR-HOTGVXAUSA-N	473.585	3.188	0	1	JGAF	
Cc1ccc(C(=O)N2CCc3sc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)cc3C2)cc1	1857609226	HHFHJTNECFJVEY-DEOSSOPVSA-N	489.641	3.404	0	1	JGAF	
CCCSc1nc(NNC(=S)NCc2ccccc2)c2nnn(Cc3ccco3)c2n1	1857631509	DXEBSUMLCIQCEO-UHFFFAOYSA-N	454.585	3.356	0	1	JGAF	
COC(=O)C(C(=O)OC)[C@H]1c2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c2N1C)OCO4	1857755717	XUSSRTYYVZHZBR-JOCHJYFZSA-N	463.442	3.417	0	1	JGAF	
Cc1ccc(NC(=O)N(C)Cc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1Cl	1857756311	SSXZAZKSDBPHKQ-LJQANCHMSA-N	454.914	3.073	0	1	JGAF	
COC[C@@H]1CCCN1C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@H](C)[C@H]2[C@H]1O	2356370181	MQSRAMOLPPUMDY-PBSGXUKHSA-N	471.642	3.277	0	1	JGAF	
C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@@H]2CC[C@@H]3C[C@@H]4C[C@H](O)C5(CCCC5)[C@@H]4N[C@@H]3[C@@H]2[C@]2(O)C[N@@]12	2356475623	KBQLXGRPNBWQJD-XGZXTAACSA-N	450.623	3.303	0	1	JGAF	
CC=C(CCO)C(=O)O[C@]1(C)CCC[C@@H](C2=CCNC(N)=C2)[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356821460	GBCHIOBNQJBYDC-GJJMEYSYSA-N	492.572	3.227	0	1	JGAF	
Cc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)C1	15941893	PCGARBADVXZLEJ-QGZVFWFLSA-N	455.580	3.288	0	3	JGAF	
COc1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)Cc2ccc(C(C)(C)C)cc2)cc1	61926246	QIJQQGVEBDZPAX-DEOSSOPVSA-N	458.580	3.031	0	3	JGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NC[C@@H](C)O	786165	MLZVGCDLFAYOST-VSTBCIAMSA-N	458.599	3.162	0	1	JGAF	
CC(C)OCCCNC(=O)[C@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O	2131189	BBFGNXCGGDKCHC-NBGIEHNGSA-N	454.571	3.159	0	1	JGAF	biogenic
O=C(O)c1cccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)C3CCCCC3)c2=O)c1	25218060	HQFCOZBQTJXUNR-UZLBHIALSA-N	463.534	3.325	0	1	JGAF	biogenic
C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F	29128471	ZISAHLADKQRRPH-NTCNTBNZSA-N	490.820	3.361	0	1	JGAF	
CC(C)c1ccccc1OC[C@@H](O)CN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1	30534126	BAECPUJCWFNDCL-FQEVSTJZSA-N	450.576	3.132	0	1	JGAF	
COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccc(Br)cc1	38748978	COKPBQBGLKTUQP-UHFFFAOYSA-N	478.412	3.397	0	1	JGAF	
CN1CCC2(CC1)C(=O)Nc1cc(-c3ncc4nnn(Cc5ccc6ncccc6c5)c4n3)ccc12	73197881	PGDPLPHEBYIPLR-UHFFFAOYSA-N	476.544	3.400	0	1	JGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCCNCC2)cs1	82069153	ZGACQYGZISSKHC-OAQYLSRUSA-N	478.618	3.372	0	1	JGAF	
COC(=O)CN(C)C(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1	82074075	CYFRJYFLEHETHP-UHFFFAOYSA-N	468.535	3.445	0	1	JGAF	
O=C1Cc2cnc(Nc3cccc(C(=O)NCCN4CCOCC4)c3)nc2-c2ccc(Cl)cc2N1	82152752	IZRZENGGACXGJU-UHFFFAOYSA-N	492.967	3.097	0	1	JGAF	
CCOc1ccc2cc(-c3nn(C4CCN(S(C)(=O)=O)CC4)c4ncnc(N)c34)ccc2c1	84687175	OJTHYXAIGLCWGO-UHFFFAOYSA-N	466.567	3.224	0	1	JGAF	
CNC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)NC(C)C	95592570	PTSJYRWILFCWSA-BYINGSIPSA-N	494.636	3.089	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95710820	YKNSDRHVWVPHRJ-DRSNIGMVSA-N	472.561	3.159	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(OC)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95716136	SCWUVFNDIDQAIG-YZZKKUAISA-N	484.597	3.029	0	1	JGAF	
COc1cc(Br)cnc1C(=O)Nc1cc([C@@]2(C(F)F)COCC(N)=N2)c(F)cc1F	113660603	RGXSGRWMMFLKAG-GOSISDBHSA-N	491.239	3.231	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(CN2C(=O)c3ccccc3[C@]2(O)c2ccc3c(c2)NC(=O)CO3)CC1	116256068	FVMRJGRGXRPRMY-HHHXNRCGSA-N	493.560	3.314	0	1	JGAF	
CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4CCN(C(C)=O)CC4)cc3)oc2c1	139470036	JAAVXQMZVKJXIV-IBGZPJMESA-N	489.576	3.288	0	1	JGAF	
CC(=O)O[C@]12C=C(C)[C@@H]([C@@H](C)C1)[C@@H]1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)[C@@H]12	169292587	DWFZNIQAXOOQFI-YXGKLUGVSA-N	497.611	3.247	0	1	JGAF	
O=C(C[C@@H]1CC=CCCCC(=O)O[C@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1	254133928	QIZVRWHEGPTDNA-SDHOMARFSA-N	478.589	3.243	0	1	JGAF	
O=c1c2ccccc2nc(O)n1C[C@H]1CC[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)CC1	299858080	GECZUFNCIKDDRR-HZCBDIJESA-N	460.578	3.253	0	1	JGAF	
COc1ccc(Cc2nc3cc(Cl)c(Cl)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1	586956814	JTTIFLMDKXWGIG-UHFFFAOYSA-N	456.351	3.490	0	1	JGAF	
O=C(c1ccc2nc(-c3cc(F)ccc3-n3cnc4ccccc43)[nH]c2c1)N1CCN(CCO)CC1	587158203	HFYIONNHOIJYCX-UHFFFAOYSA-N	484.535	3.458	0	1	JGAF	
CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)O1	587614249	BQBDLUUQOPLWAF-SZLVOPNISA-N	470.474	3.121	0	1	JGAF	
CN1CCN(Cc2ccccc2[C@@]2(C3CC3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)CC1	963227922	HNUJHPZTPCEBKS-IXCJQBJRSA-N	456.590	3.235	0	1	JGAF	
COC(=O)c1ccc(C(=O)OC)c(-n2cccc2[C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c1	963228905	OQSFFOWYKOUYSN-ZJSXRUAMSA-N	485.496	3.287	0	1	JGAF	
C[C@@]1(CSc2nc3n[nH]cc3c(=O)n2-c2ccccc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963237178	WTBACQIJSACQTM-RLWLMLJZSA-N	498.568	3.263	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)C[C@@H]1c1cccc(F)c1F	1772613143	YTLUKWXDWZGNJB-OAHLLOKOSA-N	493.454	3.186	0	1	JGAF	
CS(=O)(=O)c1ccccc1CNc1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1	1857560004	ZYSHBBKDKYNZGL-UHFFFAOYSA-N	462.579	3.050	0	1	JGAF	
CC1(C)CC(NC(=O)c2ccc(Nc3ncc(F)c(N4CCOCC4)n3)cc2)CC(C)(C)N1[O]	1857563207	ADDKBAYJHMVOAS-UHFFFAOYSA-N	471.557	3.293	0	1	JGAF	
Cc1cnc2c(N)c(C(=O)NC[C@@H](C)c3ccc(N4C[C@@H]5CC[C@H](C4)N5)c(F)c3)sc2n1	1857747868	HGSLLSJZVGUOGE-WQVCFCJDSA-N	454.575	3.195	0	1	JGAF	
COC[C@H]1[C@@H](c2cc3c(cc2OC)OCO3)[C@@H]2c3c(c(OC)c4oc(=O)ccc4c3OC)O[C@@H]12	2356443626	RLJAWBOFZBTOPL-DFLRWVCISA-N	468.458	3.452	0	1	JGAF	
COC1=N[C@@]23CN4CC[C@](C)(O)[C@@]14C[C@H]2C(C)(C)[C@]1(C3)C(=O)Nc2c1ccc1c2C(=O)CC(C)(C)O1	2356522952	APFAPJLFMNNAGZ-ODYGSEORSA-N	493.604	3.063	0	1	JGAF	
C=C1C=C(C(=O)OCC)Oc2cc3c(c(OCCN4CC=C5N=CC=C54)c21)C[C@@H](C(C)(C)O)O3	2356834588	KCSDUYHFRUIEQT-QFIPXVFZSA-N	464.518	3.160	0	1	JGAF	
C=C1C=C(C(=O)OCC)Oc2cc3c(c(OCCN4C=CC5=NC=C[C@@H]54)c21)C[C@@H](C(C)(C)O)O3	2356872270	YQWWMSPXBDVKGB-AVRDEDQJSA-N	464.518	3.159	0	1	JGAF	
COc1ccc(OC)c(N2C(=O)c3ccccc3[C@@H]2c2nnnn2-c2ccc3c(c2)OCCO3)c1	95570544	KLMCELILLUBUGJ-HSZRJFAPSA-N	471.473	3.201	0	3	JGAF	
COc1ccc(N2C(=O)c3ccccc3NC(=O)[C@H]2C(=O)Nc2ccc(N3CCOCC3)cc2)cc1	95600244	MFRIKYPTWQCEDI-XMMPIXPASA-N	486.528	3.138	0	3	JGAF	
CCCCCCN1CCS(=O)(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@@H](C(=O)OC)C1	263590495	MZCCMDATGHKYPQ-GOSISDBHSA-N	450.523	3.275	0	3	JGAF	
COC(=O)CC[C@]1(C)[C@@H](C(C)(C)O)[C@H](O)C[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@@H]21)C(=O)OC4	14858256	LQLBJBHPDHBGLH-OMTCTFGISA-N	476.566	3.095	0	1	JGAF	endogenous,in-man
COCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC(C)C)c(OC)c2)C1=O	15953994	WZOJNNKFPDBRLV-QFQXNSOFSA-N	477.561	3.295	0	1	JGAF	biogenic
CC(=O)O[C@H]1CC(=O)O[C@H]2C[C@H](CC/C(Cl)=C\C/C=C\1C)O[C@H]2[C@H](O)/C=C(\C)CC(=O)O	34950540	OAWOFENLLWPBEQ-JVCAACIGSA-N	470.946	3.412	0	1	JGAF	
O=C(NCCc1cc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@H]1c1ccccc1	45389638	YYPITAAWUASTAE-ISJGIBHGSA-N	478.614	3.083	0	1	JGAF	
NC(=O)[C@@H](N[C@H]1CCc2ccccc21)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1	73169727	REYOKDJNEKBDIB-NGALXYODSA-N	457.496	3.487	0	1	JGAF	
Cc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)OCCOCCN(C)C)cc2)co1	82069887	YKIZPXVNNHAUSZ-UHFFFAOYSA-N	451.523	3.315	0	1	JGAF	
CCc1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)NCCCN2CCCC2)cs1	82071613	YORKOTUEARCIOK-IBGZPJMESA-N	460.669	3.339	0	1	JGAF	
O=C(CCc1ccccc1)N[C@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5	87723589	SODRQESUEWMWQE-XJEBPPRFSA-N	474.601	3.074	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(OC)c4)cc3C(=O)N2C)O1	95598945	KVLHGMAWKBJDOE-KJXAQDMKSA-N	496.564	3.246	0	1	JGAF	
C/C=C/c1ccc([C@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4ccc(OC)cc4)C[C@@H]23)cc1	95877093	YCMWBXHYJYTYML-LMTOQNDGSA-N	456.608	3.342	0	1	JGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccccc2)O1)NCc1ccccc1Cl	95885042	YSPVRFADPQHAEU-KOVSNXQUSA-N	458.986	3.156	0	1	JGAF	
Cc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)O)O[C@H]1CO2	95889267	URAYWVCNRSIXCX-LRQRDZAKSA-N	453.495	3.494	0	1	JGAF	
COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCn3cc(-c4ccccc4F)nn3)O[C@H]2CO)cc1	95906794	RHKONGSZIWJHSQ-AAIMPIBUSA-N	469.517	3.213	0	1	JGAF	
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3nc([C@@H]4CCCNC4)[nH]c3c2)c1F	96937602	HNZJXZRKSLJHCW-GFCCVEGCSA-N	478.525	3.107	0	1	JGAF	
Cc1nc(-c2ccccc2)sc1C(=O)[C@H]1C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1	100276516	OVFJVHFMUYOWPR-LEWJYISDSA-N	493.585	3.385	0	1	JGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H]3CC[C@H](N4CCCC4=O)CC3)cc2)cc1	100813733	LYRRCUUSLOFAKG-JXALWOEJSA-N	486.590	3.275	0	1	JGAF	
O=C(O)[C@H](c1c[nH]c2cc(F)ccc12)N1CCN(CC/N=c2\cc(O)oc3ccccc23)CC1	103670864	XMFUCGMXZLYHDN-XYZDCVNTSA-N	464.497	3.103	0	1	JGAF	
COc1ccc(CN2C(=O)N(c3cnn(Cc4c(C)noc4C)c3)C(=O)C23CC3)cc1OC	115733356	UWWWNLHIPGIGLF-UHFFFAOYSA-N	451.483	3.055	0	1	JGAF	
CCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1	117710080	XQLFCESYBPZAFF-DEOSSOPVSA-N	481.556	3.371	0	1	JGAF	
CC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)cn1	141937352	ZQRUMCHTMHCZNJ-OXJNMPFZSA-N	483.397	3.101	0	1	JGAF	
O=C(Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N[C@@H](Cc1ccccc1)C(=O)O	147452331	OQOVGDIVPFWRSL-QFIPXVFZSA-N	464.497	3.196	0	1	JGAF	
CCOCCCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1	168286500	BFLIBBIGXHZPOB-IYWMVGAKSA-N	461.400	3.437	0	1	JGAF	
COc1ccccc1N1CCN([C@@H](C)CN2C(=O)[C@@H]3Sc4ccccc4[C@@H]3N(C)C2=O)CC1	169292239	DLIMQLKKPBESSE-PDIWNELESA-N	466.607	3.315	0	1	JGAF	
COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2OC(C)=O)cc1OC	238758931	LHENLNPIHHIARF-UHFFFAOYSA-N	460.435	3.437	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c2c1	586945320	GCJWSJMJROWRPT-UHFFFAOYSA-N	482.634	3.082	0	1	JGAF	
Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cc(I)cnc4[nH]3)cc12	587036811	AGNWZZGPVWJLSO-MRVPVSSYSA-N	466.308	3.310	0	1	JGAF	
Nc1nn(Cc2ccc(C(=O)n3ncc4ccc(Cl)cc4c3=O)cc2)cc1Br	587651520	VSAZSSHDCTXZDM-UHFFFAOYSA-N	458.703	3.328	0	1	JGAF	
O=C1COc2cc3ncnc(Nc4cccc(Cl)c4)c3cc2N1CCCN1CCOCC1	653730526	OEWRUEYWJQIYPD-UHFFFAOYSA-N	453.930	3.475	0	1	JGAF	
C[C@@]1(c2oc3ccccc3c2NC(=O)c2ccccc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963216591	FERWJIPUWWLAMB-JVAKCPTJSA-N	495.539	3.430	0	1	JGAF	
CN[C@H](C)C(=O)Nc1cc(-c2cccc3cnn(C)c23)cc(NC(=O)c2ccc(Cl)cn2)n1	1772624807	SSODRYBFZXXIMO-CYBMUJFWSA-N	463.929	3.482	0	1	JGAF	
C[C@@H]1CC(N2CC[C@H](CNC(=O)c3ccc4ccccc4c3)N[C@H](CCN)C2=O)C[C@@H](C)C1	1772657932	OCTHRIKINSMCTJ-ILWHBRQTSA-N	450.627	3.302	0	1	JGAF	
CSc1ccccc1[C@@H]1CCCN1C(=O)CNC(=O)NCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1	1857553263	BICVGZIZTMOLHN-KAOXLYBCSA-N	496.633	3.188	0	1	JGAF	
CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=C[C@](C)(O)C[C@H](C)CC=C[C@H]3[C@@H]1O	2356425099	FMVOQLPSYHHBLW-LNEDEEBLSA-N	465.590	3.246	0	1	JGAF	
O=C(NC1CCCCC1)N[C@H]1C[C@@H]2C(=O)Nc3ccc(C=Cc4ccccn4)cc3C(=O)N2C1	2356586826	PDBANMLIXJIPJK-NZQKXSOJSA-N	459.550	3.419	0	1	JGAF	
CCOC(=O)C1=CC(=C2CCC(=O)CC2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)C2CCNCC2)O3)O1	2356680779	URGOWUJJCULPPW-CUBQBAPOSA-N	497.588	3.485	0	1	JGAF	
CCCCCC(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1	13478747	LGJBQMOAWKDOHE-ATIYNZHBSA-N	462.550	3.469	0	3	JGAF	
Cc1ccc2c(c1)=C(c1ccccc1)/C(=C1/C[C@@H](c3cccs3)N(C(=O)CCC(=O)O)N1)C(=O)N=2	15974006	WBJYVUWKALMTRD-QRUUQNQBSA-N	485.565	3.012	0	3	JGAF	
CCCSc1ccc([C@H]2N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1	61959788	SKBUTJFVDMEZGP-QTDDQOEGSA-N	452.576	3.219	0	3	JGAF	
O=C(c1nc2ncccc2o1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1	13738828	IFFQYXRSJOEYOZ-PMACEKPBSA-N	460.534	3.410	0	1	JGAF	
COc1cc(-c2c[nH]c(=O)c(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c2)cc(OC)c1OC	22935296	GCTVEPIZCFEIEW-UHFFFAOYSA-N	492.576	3.067	0	1	JGAF	
CC(C)NC(=O)c1ccc(CN2C(=O)C(=O)c3cc(I)ccc32)s1	28464485	IWFUVCHFFMEFLM-UHFFFAOYSA-N	454.289	3.220	0	1	JGAF	
O=C(O[C@H]1CN2CCC1CC2)[C@](O)(c1ccccc1)c1ccc(I)cc1	29333105	MHBGDNWDRYOZPX-FPOVZHCZSA-N	463.315	3.165	0	1	JGAF	
O[C@](CN1CCN(c2cccc(C(F)(F)F)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F	40564944	BRBVVKSSPMGCRK-OAQYLSRUSA-N	467.442	3.285	0	1	JGAF	
CCCCCCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1	40974397	ILXARGBTTLLDIG-IBGZPJMESA-N	458.538	3.062	0	1	JGAF	
CCCOCCn1c(=O)c(NCC2CCOCC2)nc2ccc(-c3ccc(OC)nc3)nc21	43070640	LQDCPNWPKNXPGZ-UHFFFAOYSA-N	453.543	3.127	0	1	JGAF	
C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCN(c2ccc(Cl)cc2)C(C)(C)C1)C(=O)O	71317986	GQZOGEGQMATKMX-LQNXUBFPSA-N	478.014	3.332	0	1	JGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CCO[C@]1(O)c1nc2ccccc2o1	82065454	GFAYAUDWWHMLTC-OWHZGTRUSA-N	467.522	3.219	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2OC)N(C(=O)CP(=O)(OCC)OCC)C1	82198733	XOMFJYRKFWHKTC-VQTJNVASSA-N	484.530	3.364	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95733231	BEUJQTDXAJTLJD-PWDATIAQSA-N	472.607	3.261	0	1	JGAF	
COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCn2cc(-c3ccccc3OC)nn2)O[C@H]1CO	95906602	RQHBGYFBWJICEJ-PWAGRJGVSA-N	481.553	3.083	0	1	JGAF	
O=C1[C@@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@@H]2CCN1c1ccc(OC(F)(F)F)cc1	96169509	ABDCELHRYJDOPX-QFBILLFUSA-N	454.470	3.400	0	1	JGAF	
O[C@H](CNc1cc(-c2ccc3ncn([C@@H]4CCNC4)c3c2)ccn1)CN1CCc2ccccc2C1	219750638	IFWUTOHKQIYDAE-JWQCQUIFSA-N	468.605	3.464	0	1	JGAF	
CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)C(C)C	224371156	XAZZJHQEPVCAEX-RRTYAWIHSA-N	481.678	3.271	0	1	JGAF	
CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C	299880502	MJORBKKEXZLHCD-HFMPRLQTSA-N	486.657	3.120	0	1	JGAF	
CCOC(=O)Cc1ccc2nc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586942228	UBZGDIGABRSVSA-UHFFFAOYSA-N	466.563	3.366	0	1	JGAF	
COC(=O)c1ccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2c1OC	586943411	VQZYBOHBOJDGAW-UHFFFAOYSA-N	458.323	3.186	0	1	JGAF	
NCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F	653912233	WQJWGCAJXKXQQL-UHFFFAOYSA-N	451.186	3.072	0	1	JGAF	
COc1cc(CN2CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC2)cc(OC)c1	1772606105	LZSIDSOVZDJMCX-UHFFFAOYSA-N	452.603	3.016	0	1	JGAF	
C[C@@H]1CC=C[C@@H]2C=C(C(=O)O)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]32[C@@H](O)C=C[C@](C)(O)C1	2356720660	FZMOWDZENBQKIA-XOHRCZIBSA-N	465.590	3.261	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NCCO	4152158	XYMIUROGKRXGBJ-MJGOQNOKSA-N	451.292	3.187	0	1	JGAF	
Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCC(=O)O)ccc43)cnc2n1	13560819	UYSWAPIEBMHQDF-UHFFFAOYSA-N	455.478	3.260	0	1	JGAF	
O=C(O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)CCc1ccccc1	13738126	YIXARHAPCWFRHL-VWLOTQADSA-N	488.650	3.393	0	1	JGAF	
COc1ccccc1[C@H]1CN2C(=O)CN(CCCn3ccnc3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21	15958097	FLINWPMWWVKSBV-LYZGTLIUSA-N	483.572	3.495	0	1	JGAF	biogenic
Cc1nn(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)cc1Cl	29040961	CEOXTUVGTVHTPZ-UHFFFAOYSA-N	467.961	3.334	0	1	JGAF	
COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCCN(C)C	58574861	NZBIOZGOZPJKEE-UHFFFAOYSA-N	499.704	3.007	0	1	JGAF	
Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccc(Cl)cc2)[C@H](N)CC3)cn1	68245448	YMXKRISQYPIPLQ-XZOQPEGZSA-N	475.014	3.031	0	1	JGAF	
O=C(O)c1cc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c(F)cc1Cl	73219133	HMNGEHBGBRBEMH-UHFFFAOYSA-N	460.955	3.417	0	1	JGAF	
CCN(CCCC(=O)NCCO)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1	84758144	NTDCJCJMRHYSCZ-HXUWFJFHSA-N	469.626	3.061	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C	95688511	VGIZUFWCBMAECV-NJNPRVFISA-N	491.633	3.141	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)Cc1ccncc1	95733555	ZECMXSZSTQYLBY-UMEGOILYSA-N	492.620	3.355	0	1	JGAF	
CN1Cc2ccc(Nc3nc4c(NCc5ccccc5N(C)S(C)(=O)=O)cccn4n3)cc2C1	96169689	BPBXDXBTPQWBBQ-UHFFFAOYSA-N	477.594	3.426	0	1	JGAF	
NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@]1(CCN2CC1CC1)[C@H]3O5	100823259	ZYESGPQRGYSCFE-XHEWTTNRSA-N	457.574	3.074	0	1	JGAF	
CC1(C)C(=O)[C@@H]2C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@](C)(C2=O)[C@H]1CC(=O)O	102569736	UKTUQKGXNWDYAI-NLDWEGLESA-N	470.518	3.246	0	1	JGAF	
C[C@@H](CC1C(=O)N(C)C(=O)N(C)C1=O)[C@@H]1NCCc2c1n(C(=O)OC(C)(C)C)c1ccccc21	103023227	GGRCUQOSBVFZMU-LIRRHRJNSA-N	468.554	3.304	0	1	JGAF	
Cn1c(N2CCO[C@@H](c3ccc(C(=O)NCc4ccccc4)cc3)C2)nc(-c2ccncc2F)cc1=O	113089150	CXVFPYWRRWJOTL-RUZDIDTESA-N	499.546	3.489	0	1	JGAF	
CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5cncnc54)c3CO)ncc2c1	143432551	AZSWDGZYTVLICY-UHFFFAOYSA-N	486.507	3.147	0	1	JGAF	
NC(=O)c1ccc(N2CC[C@@H](CNC(=O)c3ccc(C(F)(F)F)cc3F)C2)c2cncnc12	147624584	FKFOFKDXALAKRG-LBPRGKRZSA-N	461.419	3.143	0	1	JGAF	
O=C(O)CCc1ccccc1C[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1c1nc(C(=O)NCCCCCO)co1	169304080	APMBRCHHELJNLE-KTDPBYDISA-N	456.539	3.088	0	1	JGAF	
CNC(=O)COc1ncccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1	169695378	FIFIJRWQIFUUTN-YADHBBJMSA-N	491.569	3.433	0	1	JGAF	
Cc1nc2cc(Nc3nc(=O)n(CC(C)(C)C(=O)O)c(=O)n3Cc3ccc(Cl)cc3)ccc2o1	200515100	QXSSRYCKGNMWJG-UHFFFAOYSA-N	483.912	3.411	0	1	JGAF	
Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)NCc3cc(C)n(C)n3)[nH]c12	205653760	QCAFESZOEBFTHH-UHFFFAOYSA-N	455.526	3.382	0	1	JGAF	
C[C@H](O)CNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1	299876224	FGZHQJACTNZRTK-KWOQKUFVSA-N	475.545	3.171	0	1	JGAF	
Cc1ccc(S(=O)(=O)N2CCC(c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)CC2)cc1	586955001	RFLIZIPAHMXURD-UHFFFAOYSA-N	453.612	3.191	0	1	JGAF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(C(=O)N(C)C)cc5[nH]4)nc3n2)cn1	587128375	MIYJBFCLMUGMCC-UHFFFAOYSA-N	479.495	3.309	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)[nH]c2c1	587162473	BNVKALWQNNCOQA-UHFFFAOYSA-N	457.531	3.011	0	1	JGAF	
Cc1ccc2nc(N3CCN(C)CC3)c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(=O)n2c1	587522269	DJTGJMYHNSYVQN-QFIPXVFZSA-N	458.562	3.340	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(-c3nc(N)nc(-c4ccccn4)n3)c(=O)c3ccccc23)c(O)c1	587664716	HGSYRDFJVXIJIO-UHFFFAOYSA-N	480.532	3.434	0	1	JGAF	
CCN1C(=O)c2cc(OC)cc(OC)c2[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O	587763026	WUEGGYMPIRRZRK-SAHAZLINSA-N	477.330	3.386	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(C)(=O)=O)cc2N2CCN(C)CC2)N1	587849722	NHUAILIXCDJTRX-FPTDNZKUSA-N	496.446	3.367	0	1	JGAF	
Nc1cc(C2(c3ccc(O)c(N)c3)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)ccc1O	962634535	KFYCFVYCYTUSJF-INIZCTEOSA-N	475.423	3.052	0	1	JGAF	
COc1ccc2c(c1OC)[C@]1(CN(C(=O)OC(C)(C)C)CCC1(OC)OC)N(C)[C@H](C)C2	962641625	SXIBHIBVYCAQOI-MWTRTKDXSA-N	450.576	3.405	0	1	JGAF	
CCOc1cc([C@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)ccc1OCC(=O)N(CC)CC	963035212	WPXOOAIZUCAZCX-WXTAPIANSA-N	451.567	3.475	0	1	JGAF	
Cc1cncc(Oc2cnc3c(c2Cc2ccc(Cl)cc2)c(=O)n(CCCO)c(=O)n3C)c1	1857609657	FQANRKMEXUZLPB-UHFFFAOYSA-N	466.925	3.218	0	1	JGAF	
CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=C[C@](C)(O)C[C@H](C)CC=C[C@@H]3[C@H]1O	2356425100	FMVOQLPSYHHBLW-UIYHBJQVSA-N	465.590	3.246	0	1	JGAF	
CC1=C[C@H](CNC(=O)NC(C)C)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1	2356858072	FYAQGYCXIYMBEL-ZRBLBEILSA-N	456.655	3.245	0	1	JGAF	
CCOc1ccc(CCNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)cc1	788756	VTRZBGMBCAUDHE-UKILVPOCSA-N	474.561	3.034	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC	4049684	NGCKRNPGMARIMB-RQIDZSJNSA-N	454.523	3.224	0	1	JGAF	
COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N2CCOCC2)c(OC)c1OC	4208263	HMJFICSCTCJXBN-UYAOXDASSA-N	460.914	3.316	0	1	JGAF	
COc1cc(OC)cc([C@H]2Cc3cnc(N(CCCO)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1	13647882	UBJYKWVJLNRETQ-OAQYLSRUSA-N	497.596	3.302	0	1	JGAF	
O=C(O[C@@H]1[C@@H](OC(=O)c2ccccc2)OC[C@H](O)[C@H]1OC(=O)c1ccccc1)c1ccccc1	14855184	DEVZQLMNNNOPMA-IMIIHFCZSA-N	462.454	3.012	0	1	JGAF	
CC(F)(F)C(=O)N[C@@H](Cc1ccc([C@H]2CC(O)=NS2(=O)=O)cc1)c1nc2ccccc2[nH]1	14952886	NZWOFAGWSHSSRZ-DLBZAZTESA-N	462.478	3.349	0	1	JGAF	
COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1	35090711	KFDYGIUPQPPPND-UHFFFAOYSA-N	456.367	3.246	0	1	JGAF	
Cn1nc(C(F)(F)F)c(Br)c1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	40379592	DJYUADQYYGUDCR-UHFFFAOYSA-N	481.294	3.238	0	1	JGAF	
O=C(CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O	40567262	WMJSQLHYOQNHIT-ZEQRLZLVSA-N	472.541	3.189	0	1	JGAF	
NS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1Nc1ccc(Cl)cc1	40631426	JISBBOZYQGSGJH-UHFFFAOYSA-N	457.917	3.183	0	1	JGAF	
CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C=O)s1)n2CCC(N)=O	40933870	KARRXYMCFAILBZ-UHFFFAOYSA-N	475.530	3.315	0	1	JGAF	
COc1ccc(CCNc2nc(NCCCN(C)C)ncc2C(=O)NCc2ccccc2)cc1OC	45317163	XOLBKAAMPLPXTJ-UHFFFAOYSA-N	492.624	3.442	0	1	JGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)NC)CC1(CCCCC1)O2	82180370	HJXGGPTWPIMSLB-CTNGQTDRSA-N	461.603	3.392	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)CCN(C)C	95678803	IEBNCDQMHLDDBS-ISJBWFOZSA-N	481.637	3.122	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@@H](C)N(C)C[C@H]1C	95691394	TWDPSDBESUIWDD-PZPWOCDFSA-N	473.574	3.371	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)Cc1cccnc1	95702061	IINQSCAGDTZQOV-UMEGOILYSA-N	496.633	3.044	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@@H]1CN(C)C(=O)C1CC1	95711790	AZLWLQUETWBTJM-SEPYTNNBSA-N	490.597	3.130	0	1	JGAF	
Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1cncnc1)O2	95731829	XPLVEXAVWRQRFN-FHAGJXEFSA-N	475.593	3.199	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccc(F)c1	95900836	OGUMJARTEHRGNP-IFPZXYOKSA-N	491.519	3.174	0	1	JGAF	
COc1ccc2c(c1)CCN1C(=O)[C@@H]3CCC[C@@H]([C@H]21)N3S(=O)(=O)Nc1cc(F)c(F)c(F)c1	100406202	KPALYFFJEQPNNL-ZJOUEHCJSA-N	481.496	3.132	0	1	JGAF	
C[C@H](CO)Nc1ncnc2c1ncn2[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)O1	103261082	MYYAMPBITVORMY-HYPLFZCVSA-N	482.629	3.408	0	1	JGAF	
Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1[C@H](C)C(=O)O)CCNC2=O	205459094	IQDXZGYCIJDZGT-MRXNPFEDSA-N	452.532	3.152	0	1	JGAF	
O=C(NCCc1ccccn1)[C@H](c1cn[nH]c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1	230565352	PECDOLSMZIVOLM-NRFANRHFSA-N	459.381	3.334	0	1	JGAF	
CN(C[C@H]1C[C@@H](C2=N[C@@H](c3cccc(OCc4ccccc4)c3)[C@H]3C(N)=NC=CN23)C1)N1CCNCC1	253659037	GUDFNEWEEHZYCE-JIWYJQEDSA-N	499.663	3.010	0	1	JGAF	
CC(=O)c1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1O	473224142	FRNOKXZMATWJPG-HOTGVXAUSA-N	463.538	3.050	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccccc4[nH]3)cccc12	586934419	BFIWJRRZQCOLOV-HXUWFJFHSA-N	479.610	3.065	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccnc(Br)c2[nH]1	586946586	RUPZFWHDTSYVOW-GFCCVEGCSA-N	451.346	3.153	0	1	JGAF	
CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(Br)c(F)c(F)c4[nH]3)c2N)C1	586955365	POHZRDZVEORVAY-UHFFFAOYSA-N	457.300	3.171	0	1	JGAF	
COc1cc2c3c(c1)O[C@]1(C(=O)[C@H](c4ccc(O)cc4)Oc4cc(OC)c(OC)c(O)c41)[C@@H](C2)C3=O	587456200	SQHYLESGVVGEGI-BGRXRSNCSA-N	490.464	3.469	0	1	JGAF	
CCn1nc(C)c([C@@]2(CC(=O)C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587758086	PICPRRUSJVKPQM-WIUDPPPLSA-N	466.351	3.331	0	1	JGAF	
CCOC(=O)C(=O)C[C@]1(c2ccccc2Br)NC[C@H]2CC(=O)N(C)c3cccc1c32	963017552	BULIAGXCJIIWGT-QKFKETGDSA-N	471.351	3.268	0	1	JGAF	
O=c1n(S(=O)(=O)c2cccc3ccccc23)ccn1S(=O)(=O)c1cccc2ccccc12	1857564821	VXHUSUKHAQKFIV-UHFFFAOYSA-N	464.524	3.430	0	1	JGAF	
CCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)c1nccs1	1857616476	JGZZOCRFZGUAKS-IKGGRYGDSA-N	480.631	3.151	0	1	JGAF	
CC=C1CN2[C@H](C(=O)O)Cc3c([nH]c4ccccc34)[C@]2(C)C[C@]1(C)[C@H](COC(C)=O)C(=O)OC	2356511641	GNJQKYXSIVCTTN-RHUJPPKVSA-N	468.550	3.403	0	1	JGAF	
CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)CN(Cc3ccccc3)C(=O)[C@@]12C	36389034	KXQMNDDTNXXUFC-LLHPUKMZSA-N	468.937	3.212	0	3	JGAF	
CC(C)(C)OC(=O)Nc1ccccc1-n1nnnc1[C@H](C(=O)c1ccc(F)cc1)N1CCOCC1	95599780	GEKVJDJTMKWJIA-FQEVSTJZSA-N	482.516	3.405	0	3	JGAF	
CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)cc1OC	4080757	YFPTUSJKPFFGBS-HKVDKPERSA-N	469.582	3.385	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCC(C)(C)CO	4296644	POINWLVTRMMJBC-FYYLOGMGSA-N	456.539	3.329	0	1	JGAF	
CCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)N[C@H]1CCCC[C@@H]1C	12469709	YNPPLIYNFYQQRC-AAFGOFNNSA-N	495.620	3.279	0	1	JGAF	
COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C[C@@H]4CCCO4)CC(=O)N32)cc1OC	15953684	TXVZHBNWNQOCHR-JHACJNOPSA-N	475.545	3.049	0	1	JGAF	biogenic
C/C(=C\c1ccccc1)CN1CCN(C[C@@H]2ON=C3c4ccc(OCCN(C)C)cc4OC[C@H]32)CC1	22582179	NCOXQFRYWWZGEM-GRDZPNQDSA-N	490.648	3.460	0	1	JGAF	
COc1cc2nc3c(c4c2c(c1OC)N(C(=O)CN1CCN(C)CC1)CC4)CCc1ccccc1-3	28012396	RQTXXRBNFDOJEL-UHFFFAOYSA-N	472.589	3.154	0	1	JGAF	
COc1ccc([C@@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C[C@H]2N)cc1	38801380	ZVHZQCDKKKLLDE-QFBILLFUSA-N	455.461	3.253	0	1	JGAF	
O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)O)c(O)c1)C2=O	49037156	VQFJDXWGHIQLGD-UHFFFAOYSA-N	480.816	3.495	0	1	JGAF	
Cc1cc([C@H](OC[C@@H](O)CN(C)CCO)c2ccncc2)c2cc(Br)ccc2n1	49049375	BTPJNCWBMMFXIR-PGRDOPGGSA-N	460.372	3.092	0	1	JGAF	
C[C@@H](NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)N(C)C	64559163	LWCKGFHIVSAQMU-LLVKDONJSA-N	457.836	3.108	0	1	JGAF	
CCCCC(=O)Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	72110070	HFRXJBYTOHIOJX-AREMUKBSSA-N	498.578	3.395	0	1	JGAF	
O=C(N[C@@H](COCc1ccccc1)C(=O)N1CCNCC1)c1coc(-c2ccc3ccccc3c2)n1	82086072	PDESFGCZEIGNJO-VWLOTQADSA-N	484.556	3.242	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@@H]21	95605690	AETYEVHWGDWMER-UNWVZKJWSA-N	484.597	3.190	0	1	JGAF	
COc1ccc(Br)c(C(=O)NN2C(=O)CS[C@@H]2c2ccc(O)c(OC)c2)c1	103191396	UQDRFOZJGWYTTQ-GOSISDBHSA-N	453.314	3.091	0	1	JGAF	
O=C(Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2)NC1CC1	103235615	PYPUGVATTLSFNC-FQEVSTJZSA-N	471.529	3.025	0	1	JGAF	
Cc1csc([C@@](C)(O)c2nnc(NC(=O)c3ccn(Cc4c(F)cccc4F)n3)s2)n1	103283548	PNXJILROTGRTDU-LJQANCHMSA-N	462.507	3.334	0	1	JGAF	
O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(OCc3ncc(-c4ccccc4)o3)ccc1-2	142890027	QWVGYCGJYBKYSC-OAQYLSRUSA-N	487.512	3.495	0	1	JGAF	
COc1ccc(CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)cc1F	168385246	VXNGGGMXZFKZLN-WNXIRNOKSA-N	469.601	3.271	0	1	JGAF	
COC(=O)CCC(=O)O[C@@H](C)C[C@@H]1CC[C@@H]([C@@H](C)Cn2cc(-c3cccc(NC(C)=O)c3)nn2)O1	169298606	DSFDJNCRHRERNO-PUEVPBCXSA-N	486.569	3.362	0	1	JGAF	
COc1ccc(F)c(-c2nn([C@@H]3c4cc(F)cc(F)c4C[C@H]3O)c3c2CN(C(C)=O)CC3)c1	206888178	UVDYHXHUWAPXQX-ISKFKSNPSA-N	457.452	3.387	0	1	JGAF	
C[C@H]1COCCN1c1nc(N2CCOC[C@H]2C)c2[nH]c(-c3cc(F)cc4[nH]ccc34)nc2n1	207237085	LQGPOJZBVGTYCN-KGLIPLIRSA-N	451.506	3.091	0	1	JGAF	
CCCc1nn(C)c2c(=O)nc(-c3cc(Cc4ccc(C(=O)NO)c(OC)c4)ccc3OCC)[nH]c12	224512480	LRLZJDADPMLFHY-UHFFFAOYSA-N	491.548	3.393	0	1	JGAF	
Cn1cc(-c2cncc(-c3ccc(N4CCOCC4)cc3)c2N2CCC3(CCNC3=O)CC2)cn1	299871099	XSMUWCGUMXRNDP-UHFFFAOYSA-N	472.593	3.092	0	1	JGAF	
Cc1[nH]c2ncnc(N3CCC(CN(C)C)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c2c1C	473114964	PRNCXCNGOBQGGJ-UHFFFAOYSA-N	493.612	3.422	0	1	JGAF	
Cc1cc(F)c2[nH]c([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1	586934243	DKMVTQMXFATFQU-SFHVURJKSA-N	469.542	3.125	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCO3)N[C@H](C)Cc2ccc(F)c(Br)c21	587834279	KPGRTJGNRKTBBU-WSVYEEACSA-N	464.287	3.227	0	1	JGAF	
CCOc1ccccc1S(=O)(=O)N1CC2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12	587840850	NFDLWEYDINZCQG-CYBMUJFWSA-N	469.376	3.421	0	1	JGAF	
CN(Cc1ccccc1)c1cnn(C[C@]2(C)N[C@H](C(=O)O)Cc3cccc(F)c32)c(=O)c1Cl	962904149	NQERBDYQWABRAH-UUOWRZLLSA-N	470.932	3.187	0	1	JGAF	
O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2ccc3c(c2)OCCO3)(C2CCNCC2)N1	962973203	JKWHOVKMJGEDQK-UZUQRXQVSA-N	464.896	3.232	0	1	JGAF	
N[C@H]1CC[C@H](N=c2nc3c(ncn3C3CCCC3)c(Nc3ccc(-n4cncn4)cc3)[nH]2)CC1	1857545646	ZTSPQQZPKLLENR-SAABIXHNSA-N	458.574	3.369	0	1	JGAF	
N=C1COC[C@@](c2c(F)ccc(NC(=O)c3ccc(Br)cn3)c2F)(C(F)F)N1	1857752026	VIYMANLLXZUNSR-QGZVFWFLSA-N	461.213	3.432	0	1	JGAF	
O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccccc2)CC1)Nc1cccc(F)c1	2356309506	MHVRDDWJTJHHSK-OTPAQWSUSA-N	451.590	3.480	0	1	JGAF	
CC(C)=CCc1cccc2c(C[C@@H]3NC(=O)[C@]4(C)C[C@]5(O)c6ccccc6N[C@@H]5N4C3=O)c[nH]c12	2356327964	MAWXLVYQWGQMKX-MZRLSVQCSA-N	470.573	3.348	0	1	JGAF	
Cc1cc2c(c(C)c1[C@H](O)CO)C(=O)[C@]1(C)[C@@H]2[C@@H]2c3cc(C)c([C@@H](O)CO)c(C)c3C(=O)[C@]21C	2356693362	GRJWQUZZGDMRDZ-VOXVTYJJSA-N	464.558	3.258	0	1	JGAF	
N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)[C@H](C4CC4)[C@H]3[C@@H]3CCCN32)cc1	3832149	XYMBMAVAMICSMV-FTSNLURZSA-N	458.562	3.272	0	1	JGAF	in-vitro
CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN2CCCC2=O)cc1	4043086	RENKOXVLBNLASZ-RSXGOPAZSA-N	478.593	3.372	0	1	JGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCOCCO	4206584	JRMIMGGTEBNKJL-QUCCMNQESA-N	497.773	3.328	0	1	JGAF	
COC(=O)[C@@H]1Cc2ccc(OC)c(c2)Oc2ccc(cc2)C[C@H](N(C)C(=O)OC(C)(C)C)C(=O)N1	26848435	AFIVBHWCNCTPQG-PMACEKPBSA-N	484.549	3.479	0	1	JGAF	
C[C@@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1	28640474	YMGCQAHDDYCKLB-QGZVFWFLSA-N	468.985	3.386	0	1	JGAF	in-vivo
CN1CCN(CCCN2N=C3/C(=C/c4ccccc4)CS(=O)(=O)C[C@H]3[C@@H]2c2ccccc2)CC1	29254919	GAVLJSKMZGEFOA-JEHOKHLTSA-N	478.662	3.165	0	1	JGAF	
COc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Oc2ccc(C)cc2)CC1	40938347	SLWJHXJEIKSPLO-NRFANRHFSA-N	476.577	3.104	0	1	JGAF	
O=C(Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CC4)c3n2)cc1)Nc1cccnc1	45367969	OVMBAIROGFJDTQ-UHFFFAOYSA-N	457.498	3.099	0	1	JGAF	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N(C)C3CCN(C)CC3)c3ccccc32)c(C)c1C	49037056	IWZLLIVKKQKUDI-NRFANRHFSA-N	471.623	3.157	0	1	JGAF	
COc1cc(CCCOC(=O)[C@H]2CCCCN2S(=O)(=O)c2cccc(N)c2)cc(OC)c1OC	66157092	XAGPISNWGGUKIZ-HXUWFJFHSA-N	492.594	3.014	0	1	JGAF	
Cc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3OC3CCN(Cc4ncon4)CC3)c12	68199784	VTNHUNPWAHGVCA-UHFFFAOYSA-N	483.529	3.408	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CCC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95679274	GGELQNATMVVRDT-STSQHVNTSA-N	488.629	3.351	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)OC[C@H](C)NC[C@H](C)[C@H](OC)CN(C)C2=O	95691922	QTTOBGDGRJHAMA-HKARXFIJSA-N	455.555	3.041	0	1	JGAF	
Cc1ccccc1-c1ccc([C@H]2[C@H](CO)N3CCCCN(S(=O)(=O)c4cn(C)cn4)C[C@@H]23)cc1	95873993	MFVMDSUYWSTWQR-KYPHJKQUSA-N	480.634	3.009	0	1	JGAF	
COc1ccc(NC(=O)C2CCC(C/N=c3\c(N4CCC(C)CC4)c(O)c3=O)CC2)cc1OC	102618153	SQVSDGJWRWDWBU-HPNDGRJYSA-N	469.582	3.227	0	1	JGAF	
CC1CCN(C(=O)[C@@H](CCn2cccc2C#N)NS(=O)(=O)c2c(N)cc(Cl)cc2Cl)CC1	115082121	ACGUCMXPWIANLN-LJQANCHMSA-N	498.436	3.244	0	1	JGAF	
CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@@H]1Cc1n[nH]c(=O)c2c1CCCC2	167720494	WXJIWKKHPDJXGP-IBGZPJMESA-N	482.581	3.449	0	1	JGAF	
O=c1nc(OC[C@H]2COc3ccccc3O2)cc2n1CCc1cc(OCCN3CCCC3)ccc1-2	209717280	FLTYZNHFYKQPKJ-OAQYLSRUSA-N	475.545	3.160	0	1	JGAF	
COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3Cc4occc4[C@](C)(O)[C@@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]12	238753994	PAOFCVFJMGGVOH-NASKWKDLSA-N	462.539	3.138	0	1	JGAF	
C[C@H]1C[C@H]([C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cnc3ccccc3n2)C(N)=O)C[C@@H](C)O1	261188704	YHXAROOGSQTNGX-ADWQRWAYSA-N	490.604	3.027	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OC	299876233	FHGAFAUQLGHOGY-UQAQOTMJSA-N	474.642	3.327	0	1	JGAF	
C[C@@H]1CCN(c2ncc(C(F)(F)F)c(Cl)n2)CCN1C(=O)c1ccccc1-n1nccn1	473112102	CZFJNTVOOOARTK-CYBMUJFWSA-N	465.867	3.471	0	1	JGAF	
O=C(c1cccc(F)c1-c1cnccn1)N1[C@H]2CC[C@H]1[C@@H](N=c1cnc(C(F)(F)F)c[nH]1)C2	473179311	CVFCIDFMYLGEOP-NUTKFTJISA-N	458.419	3.371	0	1	JGAF	
O=C(c1ccc2nc(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)[nH]c2c1)N1CCN(CCO)CC1	586914565	UMGQSCIALBBMBD-UHFFFAOYSA-N	486.528	3.081	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(C(N)=O)cc3[nH]2)c1	586931194	YCYPEEZOGLHBPB-UHFFFAOYSA-N	455.584	3.350	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc4c(cc3[nH]2)OCO4)cc1	586953582	VGIUBHXHBJHCLY-KRWDZBQOSA-N	474.539	3.144	0	1	JGAF	
COC(=O)c1cc(Br)c2[nH]c(-c3nccnc3I)nc2c1	587186060	FSTBNSKOWFLJAB-UHFFFAOYSA-N	459.041	3.174	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(CCN(CCC(=O)O)Cc3ccccc3)[nH]c2c1	587193830	SMNRVEPETTXWBC-UHFFFAOYSA-N	458.584	3.113	0	1	JGAF	
Cc1nn(CCS(C)(=O)=O)c(C)c1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587850819	RZWFHVNPUOVSBW-WYRIXSBYSA-N	458.397	3.244	0	1	JGAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1	587860507	YZUUFGAMRJAOBV-UHFFFAOYSA-N	499.376	3.293	0	1	JGAF	
C[C@@]1(c2ccc(-n3cccn3)cc2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963666916	MARWOQDPPQNAAY-QXTIUPHPSA-N	496.567	3.249	0	1	JGAF	
N=C(N)Nc1ccc(C(=O)Oc2ccc3nc(C(=O)N[C@@H](C(=O)O)c4ccccc4)ccc3c2)cc1	1772643674	URBHOBROHUTPDR-JOCHJYFZSA-N	483.484	3.315	0	1	JGAF	
C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3c(=O)oc4ccccc43)ccc2Br)C1	1857536225	DZEUJSRMZCAZKK-ZDUSSCGKSA-N	494.367	3.026	0	1	JGAF	
O=C(NCC(=O)N(CCc1ccccc1)[C@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1	4093092	GCMITHSNTLSZTM-VWLOTQADSA-N	474.561	3.276	0	3	JGAF	
CC[C@H](Sc1nc2nnc(C)c-2c(N)n1-c1ccc(C)c(Cl)c1)C(=O)N1CCOCC1	100549708	MSXFMPMLWAGGAO-INIZCTEOSA-N	460.991	3.349	0	3	JGAF	
CCc1cccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)c1	103972363	GLKAIKRKWWGHPZ-WAIKUNEKSA-N	455.580	3.338	0	3	JGAF	
O=C(O)c1ccc2c(c1)[C@@H](SCCNS(=O)(=O)c1cccnc1)c1ccccc1CO2	13726963	WRJNCTCXXBJSPT-NRFANRHFSA-N	456.545	3.473	0	1	JGAF	
C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(NC(=O)c2ccccc2)cc1	27200244	MECCFJNOAIXQAY-INIZCTEOSA-N	458.522	3.222	0	1	JGAF	
CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2OC(F)(F)F)(c2ccccn2)CC1	40874830	SGUCGVARECBSMD-UHFFFAOYSA-N	485.528	3.484	0	1	JGAF	
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(C(F)(F)F)c3)c2)OC1(C)C	95580070	KQQHONCNKVGSRS-WBADGQHESA-N	497.510	3.302	0	1	JGAF	
O=C(CCN1CCCCC1)N[C@H]1CC[C@@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)O[C@H]1CO	95675350	QXXUXEAVRGHKMM-ACRUOGEOSA-N	486.440	3.014	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(Cc2cncnc2)C[C@@H]1C	95690240	DRUGZYWRQAVALM-XLNZFTOWSA-N	498.628	3.013	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C	95691072	UUOIXUNLVHGQEP-PMAPCBKXSA-N	488.629	3.349	0	1	JGAF	
Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	95701747	DKAYKVYVRAVKTF-AXHZCLLHSA-N	486.634	3.299	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)C(=O)c1ccccn1	95708713	JXFMYOLOVGSNBD-GGUMNFRJSA-N	492.551	3.275	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95728040	GLOAZHLHGMWYCL-MSYCTHLASA-N	489.638	3.172	0	1	JGAF	
CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(C)cc4)cc3C(=O)N2C)O1	95888762	CMUVWOKPIDBKTN-VCOUNFBDSA-N	466.538	3.156	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NC3CCCCC3)O[C@H]1CO2	95892391	YLBMIRYNDDAMJN-DWLFOUALSA-N	472.586	3.048	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1	95899454	CNQYPUUXWXGXIM-UAHYIAQRSA-N	450.535	3.126	0	1	JGAF	
CCN(CC)C[C@@H](O)CNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(F)cc21	96284768	SANPFBFWRPCKIY-NLFAIWHDSA-N	454.546	3.094	0	1	JGAF	
O=C1c2cc(OC[C@@H](O)CN3CCCCC3)ccc2-c2ccc(OC[C@@H](O)CN3CCCCC3)cc21	96927411	AYLRLFLBKHFFEE-VXKWHMMOSA-N	494.632	3.349	0	1	JGAF	
COc1cccc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(-c3ccccc3OC)cc2)c1	100107041	DYNJYEWXFGWBJZ-YXFZHOHLSA-N	450.560	3.499	0	1	JGAF	
O=C(c1nn(-c2ccccc2)c2c1CS(=O)(=O)c1cc(Br)ccc1-2)N1CCOCC1	112931757	DPXYTFRWYCEDNN-UHFFFAOYSA-N	488.363	3.062	0	1	JGAF	
CCCc1nn(C)c2c(=O)nc(-c3cc(Cc4ccc(C(=O)NO)s4)ccc3OCC)[nH]c12	224531529	NGFDENLSEDFSFN-UHFFFAOYSA-N	467.551	3.446	0	1	JGAF	
CS(=O)(=O)c1cc(F)cc(-c2cc(N3C[C@H](N)[C@H](c4cc(F)c(F)cc4F)C3)ncn2)c1	253660911	UBXGPYOGZWQEDB-KXBFYZLASA-N	466.460	3.035	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(Br)c(C)c3[nH]2)[C@H](C)O)cc1	586939817	XIOZTRLYGAUTGA-APPDUMDISA-N	454.346	3.043	0	1	JGAF	
CCCS(=O)(=O)N1CCC(c2nc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3[nH]2)CC1	586955226	NDBOPISKWVUNPC-UHFFFAOYSA-N	492.623	3.292	0	1	JGAF	
CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	587194326	PXYAUOFAJVETRC-ZDUSSCGKSA-N	450.483	3.374	0	1	JGAF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc4c(c1)OCCOCCOCCOCCO4)[C@@H](C2)C3=O	587452990	MVQBAMUIDINMPP-FNZWTVRRSA-N	470.518	3.179	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)N(c3ccc(F)cc3)N=C2C(=O)O)N1	587733253	NTPHJAMKTCTMFG-WVDJIFEKSA-N	464.266	3.334	0	1	JGAF	
COC(=O)C[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N12	962625166	BCJIWJOWBUNFND-YZYNAAERSA-N	483.565	3.101	0	1	JGAF	
Cn1cc([C@@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c(-c2ccccc2)n1	963688507	UDNQADBWQOXAFM-OHSXHVKISA-N	496.567	3.209	0	1	JGAF	
COC(=O)c1cncc(C(=O)Nc2cccc(CN3CCC(C(=O)NC(C)(C)C)CC3)c2)c1	1772581798	QUZPQKSMONWKCL-UHFFFAOYSA-N	452.555	3.247	0	1	JGAF	
CNC(=O)c1cc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cccnc2OC)cn1	1857559367	OZLQMHHGMBQQOU-UHFFFAOYSA-N	497.502	3.423	0	1	JGAF	
c1ccc(C(c2ccccc2)c2nnnn2CCCCN2CCN(c3ncccn3)CC2)cc1	1857600971	UZMFETDRCQYXIG-UHFFFAOYSA-N	454.582	3.246	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@H](O)[C@@H]2OC3=C(C)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)C[C@H]3[C@@]21C	2356336347	JUAVPAROZHLADF-FOODYRMKSA-N	486.561	3.450	0	1	JGAF	
C[C@H](c1ccc(C=O)cc1)[C@@H]1C[C@H]([C@@H]2C[C@H]3CC[C@@H]4CCC[C@@]45[C@H](O)C[C@H]3[C@H]5N2)[C@@]2(O)C[N@]12	2356356503	ZRLZBAPYNPRQEX-HDKOXDCOSA-N	450.623	3.303	0	1	JGAF	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](C[C@H](O)[C@]3(C)Oc4cc(O)c5c(c4C[C@@H]23)C[C@H](C)OC5=O)C(C)(C)C1=O	2356415456	LVJMVUCSKYBAST-UCILLQDWSA-N	486.561	3.121	0	1	JGAF	
COc1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)C2(c3ccccc3)CCCC2)cc1	61905695	CXDNZBALTGXPBZ-HSZRJFAPSA-N	456.564	3.003	0	3	JGAF	
O=C(NCCCc1ccccc1)[C@H](CO)NC1(C(=O)NCCc2c[nH]c3ccccc23)CCCCC1	205714559	XPDFICOLYDZEIY-SANMLTNESA-N	490.648	3.229	0	3	JGAF	
CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c1	4077348	SVDCAVNDVBOGPF-GPXNEJASSA-N	464.566	3.028	0	1	JGAF	
CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21	4354725	PCBFUEPOGFUBJX-LJQANCHMSA-N	458.628	3.131	0	1	JGAF	
O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nonc23)C1	8594130	MFRGZARPXDVUAJ-GFCCVEGCSA-N	454.430	3.281	0	1	JGAF	
N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(F)(F)F)cc1)Cc1ccccc1F	14958975	BCERHNLMUQCEJQ-QUCCMNQESA-N	451.464	3.412	0	1	JGAF	
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1OCCCOC)C(C)C	14966186	JYPXLSXKONMTFW-HTDNTCHWSA-N	493.689	3.125	0	1	JGAF	in-vitro
CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1	28340124	KPKIIICWHMMZAB-QHCPKHFHSA-N	488.028	3.063	0	1	JGAF	
COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5C)[C@@H](C2)N(C)CC[C@]314	36221601	SXVUBZDBQVNZMU-LRRKNOCQSA-N	458.558	3.194	0	1	JGAF	
COc1cc2nc(N(C)Cc3cccc(I)c3)nc(N)c2cc1OC	45191470	JKETUXGQDJDNOT-UHFFFAOYSA-N	450.280	3.470	0	1	JGAF	
CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OCc3cc(C)n(C)n3)cn2)o1)C1CCCCC1	45302970	VOKHZKLFNRVUEY-QHCPKHFHSA-N	465.554	3.387	0	1	JGAF	
O=C(Cc1nnc(-c2cc(Cl)ccc2Cl)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1	45368903	IGLZGXWKCUQYRS-UHFFFAOYSA-N	473.320	3.488	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O	82212212	KHDMABCXGMKWKC-KIHHCIJBSA-N	472.626	3.224	0	1	JGAF	
CCCNC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)CCC)ccc2OC[C@@H]1C	95692529	RUFIKNIWNRYTLQ-SPEDKVCISA-N	476.618	3.351	0	1	JGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c2cccnc2)O3)cc1	95713331	YJJWOXPCFRGRTE-OHUGHZGNSA-N	488.588	3.444	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)C(=O)Nc1ccccc1	95833866	ATUAACJGBWHBDE-IXFSTUDKSA-N	494.592	3.419	0	1	JGAF	
Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@@H](CN(C)CC1CC1)[C@H](C)CN([C@H](C)CO)C2=O	95856848	UMOZNKGHKZWMME-MCFFVMPBSA-N	499.612	3.497	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1	95899459	CNQYPUUXWXGXIM-MDJJAXGLSA-N	450.535	3.126	0	1	JGAF	
CCN1C[C@]2(C)CC[C@@H](OC)[C@@]34[C@@H]5C[C@@H]6CC[C@@](O)([C@H]5C(=O)O6)[C@@H]([C@@H](OC(=O)c5ccccc5)[C@@H]32)[C@@H]14	95909751	XVVZJDDPRFFKTQ-RTMHQBQJSA-N	495.616	3.050	0	1	JGAF	biogenic,in-vitro
CN1CCN(c2ccc(Cc3nc4c(-c5cccc(S(C)(=O)=O)c5)cccn4n3)cc2)CC1	96169585	YDHAJGKBWRYSMA-UHFFFAOYSA-N	461.591	3.142	0	1	JGAF	
CCn1c(N)nc2ccc(-c3cnc(OC)c(S(=O)(=O)Nc4ccc(F)cc4F)c3)cc2c1=O	103264454	FKUAUADTVPZXDK-UHFFFAOYSA-N	487.488	3.148	0	1	JGAF	
CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(CC(=O)OC)cc4)nn3C)ccc2[nH]1	115831519	HEKKTBLJJPWUTF-UHFFFAOYSA-N	474.517	3.391	0	1	JGAF	
CN1CCN(c2ccc(Nc3nc4c(NCc5ccccc5S(C)(=O)=O)cccn4n3)cc2)CC1	142969394	AYXAOWCLFSVOFU-UHFFFAOYSA-N	491.621	3.240	0	1	JGAF	
CS(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c(Cl)c1	144332231	NTWOEZUJSNQNNM-UHFFFAOYSA-N	485.997	3.223	0	1	JGAF	
CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2cnccc12	148329966	LAOKGDLPBZJLJQ-YSGRDPCXSA-N	468.916	3.337	0	1	JGAF	
O=C(NCCO)[C@@H](O)c1ccc(-c2noc(-c3noc(-c4ccccc4)c3C(F)(F)F)n2)cc1	167269801	JTCHCIPUXLNVAD-KRWDZBQOSA-N	474.395	3.219	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@H](C(F)F)CC1	209926193	DHIUPTQHYLETQN-ZWNOBZJWSA-N	497.522	3.465	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C3CC3)cnc3ccccc23)c2ccccc2N(C(C)=O)[C@H]1C	210466993	YNDJSCYVSRFGDS-VFUKXHBFSA-N	499.615	3.493	0	1	JGAF	
CN1C(N)=N[C@](C)(c2sc(-c3cccc(-c4nnco4)c3F)cc2Cl)CS1(=O)=O	219686769	FOSTZFFYNMXFJE-KRWDZBQOSA-N	455.924	3.063	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](C)CO	299877085	GSOQKMSRPXRRJH-IEXUWNMDSA-N	482.621	3.219	0	1	JGAF	
CC[C@H](COC)Nc1nc(N2CC[C@@H](NC(=O)c3ccoc3)C2)nc2cc(OC)c(OC)cc12	299877918	ICBGYGRGFQTTBV-IAGOWNOFSA-N	469.542	3.086	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c2c1	587207778	VQXXQFCXVGVGJP-IBGZPJMESA-N	474.539	3.036	0	1	JGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc(CCNC(=O)Cc4ccccc4)[nH]c3c2)cc1	587228166	HMAHYAXXHUAMKU-UHFFFAOYSA-N	464.547	3.274	0	1	JGAF	
CCCCCc1nc2nc(O)nc(O)c2cc1C[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)O	587561128	NVAWWGAXMDGJHH-OBFVIFDASA-N	471.554	3.479	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(CN1CCNCC1)c1ccccc1Cl	963136387	FKUVNPUYNYSXDC-FDDCHVKYSA-N	493.029	3.192	0	1	JGAF	
COc1ccc2c(c1)[C@]1(C=CN2CC(=O)O)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963138838	IHAFLMYJWQVDGI-GAJHUEQPSA-N	487.534	3.060	0	1	JGAF	
Cc1ccc2nc(N3CCC(C)CC3)c([C@@H]3N[C@H](C(=O)O)Cc4c3cnc3ccccc43)c(=O)n2c1	963230162	LQHINGWMSYURPI-WIOPSUGQSA-N	483.572	3.476	0	1	JGAF	
Cc1nc2ccccn2c1[C@@]1(CN2CCOCC2)c2cccc(Br)c2CCN1C	963281210	QLMPYWGCPRZBHA-HSZRJFAPSA-N	455.400	3.469	0	1	JGAF	
N[C@@]12C[C@@H]1CN(c1ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc1-c1cncnc1)C2	1772590008	FKRMOWHTDVONPW-QVKFZJNVSA-N	472.883	3.496	0	1	JGAF	
Cc1sc(C(=O)N[C@H]2CCCC(F)(F)[C@H]2N)cc1-c1cnn2cc(-c3cnn(C)c3)cnc12	1857605597	NWBOEANZBJNTRF-HKUYNNGSSA-N	471.537	3.412	0	1	JGAF	
CNC[C@@H]1C=CN(C(=N)NC2CCCCC2)C[C@]12[C@H]1CC[C@H](C)[C@@]23C[C@@H](O)C(C(=O)O)=C3C1	2356350062	UEJVHWQFVBNHGA-FUFDQTEMSA-N	456.631	3.077	0	1	JGAF	
C[C@H](CO)CCC[C@@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356636531	LOHYQIICSUGJLE-FKPRMYMVSA-N	452.676	3.353	0	1	JGAF	
COc1ccc(OC)c(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C(=O)O)c3ccccc32)c1	2484072	FRVFDVIJPXIPON-KWMZMRFFSA-N	455.466	3.339	0	1	JGAF	
O=C(NCCOCCO)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F	4054881	APTWCDOKEYQIOU-MJGOQNOKSA-N	485.737	3.459	0	1	JGAF	
Cc1nn(CCCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(=O)c2c1sc1ccccc12	9289563	HUVBDLKWLQIOOK-UHFFFAOYSA-N	464.547	3.277	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2[C@@H]2c4ccc(Cl)cc4CCN2C3=O)cc(OC)c1OC	13681260	XKMZDPUECWRNRR-DXIQSLLYSA-N	498.963	3.438	0	1	JGAF	
O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2ccsc2)c1	13803137	RIURMXCCOAPSBY-AUSIDOKSSA-N	498.649	3.461	0	1	JGAF	
CCOC(=O)[C@H](C)Oc1cccc2c(=O)n([C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)ccc12	29048366	RXMVGMOTHXYYLJ-HOTGVXAUSA-N	466.490	3.303	0	1	JGAF	
O=S(=O)(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1	43527308	VVYWSGLEXVPZCI-ZFGGDYGUSA-N	489.085	3.151	0	1	JGAF	biogenic
NC(=O)C1(c2ccccc2)CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1	64527972	RDLYYFLHBTZARE-UHFFFAOYSA-N	453.408	3.479	0	1	JGAF	
NCCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1	82084640	JXMFSWWCUDPHEH-IBGZPJMESA-N	456.593	3.420	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C	95690706	POIAECOHAGPJOS-YTZAWJCFSA-N	454.571	3.046	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccncc1)[C@@H](C)CO2	95693059	AICRRUIGWBNRBB-IMWIBFENSA-N	468.598	3.436	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CN(C)C)CC31CCN(Cc2ccccc2)CC1	95796063	PQFTYFPHFNPMOE-DEOSSOPVSA-N	476.621	3.148	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)C5CCCCC5)CC(=O)N4[C@H]3CO)cc2)c1	95797417	IWDQWLXVEJALSO-CMTIAEDTSA-N	489.616	3.133	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCc3ccccc3)O[C@@H]1CO2	95888277	QIJXMYWWFUKJJH-JCTONOIOSA-N	479.577	3.165	0	1	JGAF	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NC3CCCC3)O[C@H]1CO2	95892199	MKXCVZPOTXSELT-VCOUNFBDSA-N	457.571	3.111	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1	95899249	IXCVUUQJXDNEMP-ODQDCYGBSA-N	494.544	3.111	0	1	JGAF	
O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NC3CCCCC3)O[C@@H](CO)[C@H]1O2	95901344	YJICSJBCLFBOIJ-QNKJOHNESA-N	479.577	3.096	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1	95901827	ZFEMWODPVTXMHX-NTYBTQPHSA-N	487.556	3.077	0	1	JGAF	
CCn1cc(C(=O)NCc2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21	96905726	XWZFXPQBSLOMHY-HNNXBMFYSA-N	470.520	3.036	0	1	JGAF	
Cc1ccccc1S(=O)(=O)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(-c2cccc(C(=O)N(C)C)c2)cc1	100101426	WZKGCKCPXHVPBF-OCYIUTNCSA-N	475.614	3.492	0	1	JGAF	
COc1ccc(-c2n[nH]cc2[C@H]2SCC(=O)N2n2c(S)nnc2COc2ccccc2)cc1	103199804	PZLOBGROOPVYAA-OAQYLSRUSA-N	480.575	3.455	0	1	JGAF	
CS(=O)(=O)N1CCN(C(=O)c2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1	113664523	AFMPXJBESKPGGV-UHFFFAOYSA-N	455.511	3.397	0	1	JGAF	
O=C(CCS(=O)(=O)c1ccccc1)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1	142649897	IJIRFCWSNXBDRH-UHFFFAOYSA-N	451.548	3.042	0	1	JGAF	
O=S(=O)([C@@H]1CCOC1)N(Cc1ccco1)C[C@@H](O)Cn1c2ccccc2c2ccccc21	148576660	YMACIXCRDONPNU-UYAOXDASSA-N	454.548	3.369	0	1	JGAF	
C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2cccc(OC(F)(F)F)c2)no1	221680390	ZJFRSZUNHMBIIV-MISXGVKJSA-N	480.403	3.304	0	1	JGAF	
NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I	263621370	ZYLHCSSOEGIFAO-UHFFFAOYSA-N	481.342	3.213	0	1	JGAF	in-vitro
O=C(c1cc(F)ccc1-c1ncccn1)N1[C@H]2CC[C@H]1[C@@H](N=c1cnc(C(F)(F)F)c[nH]1)C2	473179337	FIOLWNKABYNAOW-JQFCIGGWSA-N	458.419	3.371	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(-n4cccn4)c(F)cc3[nH]2)C(C)C)cc1	586933861	YXOUEZMZARYIIG-JOCHJYFZSA-N	484.557	3.199	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2nc(C[C@H]3CC(=O)Oc4cccc(Br)c43)[nH]c12	587001973	CPFKTNAWJMFIBS-NSHDSACASA-N	464.341	3.211	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(CCC(=O)O)c1cc(F)ccc12	587730416	IRRLQOCYLUAHHR-SBKAZYGRSA-N	451.267	3.326	0	1	JGAF	
CC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(CC(=O)NCCO)C(=O)c1cc2ccccc2[nH]1	653688974	DMGKSOXXEYXSES-JOCHJYFZSA-N	484.984	3.028	0	1	JGAF	
C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@]3(C)CN(C)C)c(O)c2C(=O)O1	962962689	CEMQZOQSIPHVKS-CHGWPVNBSA-N	486.952	3.076	0	1	JGAF	
COc1cc2c(cc1OC)-c1c(C(=O)NC3CC3)c3ccc(OC)c(OC)c3c(=O)n1CC2	1857759579	KIHOKEQFKJBLBN-UHFFFAOYSA-N	450.491	3.151	0	1	JGAF	
O=C(Nc1ncc(Br)s1)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12	6530865	KSEVNQBJLAZQKM-LBPRGKRZSA-N	467.370	3.246	0	3	JGAF	
COc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)CC1	15936499	ZJPQHVRAESLMGP-CQSZACIVSA-N	475.592	3.167	0	3	JGAF	
CC1(C)OC(=O)C(c2ccccc2)=C1OCC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1	1540344	CISDHUZPERVHFA-SFHVURJKSA-N	467.474	3.089	0	1	JGAF	
O=C(/C=C\c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)cc1)Nc1ccc(C2=NCCN2)cc1	4758224	VOVSEXWVJWWZTO-BNNQUZSASA-N	478.556	3.290	0	1	JGAF	
CCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	12469701	YNPPLIYNFYQQRC-FXWWHRAJSA-N	495.620	3.279	0	1	JGAF	
COc1cc2c(cc1OC)-c1c(oc3c4c(cc(O)c3c1=O)OC(C)(C)[C@@H](O)[C@@H]4OC)CO2	13436949	WEGGPFLVYOINNT-PKTZIBPZSA-N	456.447	3.295	0	1	JGAF	biogenic
COCCC[C@]1(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cccc3OC)cc2)C(=O)O)CCCO1	13442269	DDXWRMMINAREGF-RXFWQSSRSA-N	471.550	3.459	0	1	JGAF	
COC(=O)C1(C(=O)OC)CCCC2=C1[C@H](OC(C)=O)C[C@H](C)[C@@]21C[C@@H](c2ccoc2)OC1=O	15164422	HNKVZWMTWXMQLZ-JPZWYQPHSA-N	460.479	3.038	0	1	JGAF	biogenic
CN(Cc1nc2cc(C(F)(F)F)ccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2	26939691	QWMJWEFRSJDVCR-SFHVURJKSA-N	489.454	3.081	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1)[C@@H]1C[C@H]31	28771131	JSIVHPBZAGHHLQ-RVEDGADZSA-N	474.527	3.056	0	1	JGAF	
C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(Cl)nc(Cl)cc12	28826962	VUCZEELZUZEHSG-GFCCVEGCSA-N	453.351	3.405	0	1	JGAF	
O=C(NC[C@H]1CC(Br)=NO1)[C@H]1Cc2ccccc2N1C(=O)OCc1ccccc1	35952447	LIRVIUKLCZFMKI-SJLPKXTDSA-N	458.312	3.368	0	1	JGAF	
NC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2c2nc(-c3ccccc3)c[nH]2)cc1	36216183	YAJPEEZBYVRBIB-ZCYQVOJMSA-N	465.557	3.372	0	1	JGAF	
C[C@H]1CC2=C3C1=C[C@@]1(C)C[C@H](O)[C@](C)(C[C@H](O)[C@H](O)[C@@](C)(O)CO)[C@H]1[C@@H]3CC/C2=C\Cl	36403951	HHVGBLVBIJTWJG-SXVQFVPVSA-N	453.019	3.044	0	1	JGAF	
O=C(c1cccc(Cl)c1)N1CCC[C@@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1	46043768	BSRKWNUTKHCQEM-HXUWFJFHSA-N	469.969	3.265	0	1	JGAF	
CN1CCN(c2cnc3cccc(OC(=O)c4cccn(-c5ccc(F)cc5)c4=O)c3c2)CC1	71318103	NJUQDWLRUZYHFK-UHFFFAOYSA-N	458.493	3.496	0	1	JGAF	
CC(C)COc1cc(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)ccc1NC(=O)CN	72118033	ZLKDDPUKNGNBOA-QFIPXVFZSA-N	463.534	3.198	0	1	JGAF	
COC(=O)C[C@@H]1CC(c2ccc(OC(=O)C[C@@H]3CC(c4ccc(OC)cc4)=NO3)cc2)=NO1	82153948	LLBRDNBTONKYLP-PMACEKPBSA-N	452.463	3.240	0	1	JGAF	
Cc1ccc(C(=O)Nc2nccs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O	84653290	BLDPIMMVZOJKJN-UHFFFAOYSA-N	460.563	3.155	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccn2)Oc2ncc(-c3ccccc3)cc2C1=O	95709254	ASOFPUVKROHGDX-RNHFSVANSA-N	460.578	3.496	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(OC)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95716124	SCWUVFNDIDQAIG-BSRJHKFKSA-N	484.597	3.029	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2ccc(NC(=O)C3CC3)cc2C1=O	95854359	YMKOFBFXUQXMFI-WYEJZRMESA-N	465.594	3.387	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(C(=O)C2CC2)C[C@H]1C	95868045	GMSPGMPHRJPROC-QEEYODRMSA-N	499.530	3.320	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1	95888499	IHIFMMPXQNCHIO-RRPUWOKSSA-N	483.540	3.375	0	1	JGAF	
CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(CCN(C)C)ccc3N2)c(O)c2ccccc21	102042117	BIPHWNKLZIEACU-UHFFFAOYSA-N	482.606	3.418	0	1	JGAF	
NC(=O)[C@@H]1CCN(CCOCC2CCN(c3ncc4c(-c5ccccc5)csc4n3)CC2)C1	146477752	DVJYHKSBDJXXGV-HXUWFJFHSA-N	465.623	3.399	0	1	JGAF	
CNc1c(C)c(C)nc2cc([C@@H]3CCCCN3C(=O)c3cc(C)ccc3NS(C)(=O)=O)nn12	147378664	DYBMCEBGCQBORH-FQEVSTJZSA-N	470.599	3.435	0	1	JGAF	
NC(=O)[C@H](c1ccccc1F)N1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1	205012496	FDJBEPMFVNNAST-KOSHJBKYSA-N	472.524	3.185	0	1	JGAF	
COc1ccc2c(c1)C(=O)N[C@H](C(=O)NC1(C#N)CC1)Cc1ccc(c(Cl)c1)OCCCCO2	205113230	QAEMDWMOUWWGNG-FQEVSTJZSA-N	483.952	3.413	0	1	JGAF	
O=C1C(=O)N(C[C@@H](CO)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c2ccc(Cl)cc21	299826338	GWSVYXBPFWLDIW-KRWDZBQOSA-N	485.371	3.254	0	1	JGAF	
N[C@@](CO)(CCc1ccc(-c2coc(-c3ccc(Cl)cc3)n2)cc1)COP(=O)(O)O	299836691	ONZDQUQGLVVPEN-HXUWFJFHSA-N	452.831	3.394	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N[C@@H](C)CO)c1	299873622	ACBYFKVUYUYIPW-ANJVHQHFSA-N	498.620	3.298	0	1	JGAF	
Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2nccc(C(F)(F)F)n2)C3)c1	473179616	YAXZYROJSIUFJX-VYDXJSESSA-N	458.444	3.457	0	1	JGAF	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1	587204747	SMEUXGRQQOYUJF-SFHVURJKSA-N	477.974	3.096	0	1	JGAF	
COc1cc2c3c(c1)O[C@H](c1c(C)nn([C@H]4CCS(=O)(=O)C4)c1N1CCCCC1)[C@@H](C2)C3=O	587453550	TYWBYZIQDXWASQ-CEXJFXJFSA-N	471.579	3.039	0	1	JGAF	
COc1cc(OC)c([C@@]2(CCCC(=O)O)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1OC	963028316	OZQKXWBYBSEYEB-BZQUYTCOSA-N	454.523	3.264	0	1	JGAF	
CCOC(=O)N(CC)c1c(N)nc(-c2nn(Cc3ccc(F)s3)c3ncccc23)[nH]c1=N	1857573683	LPXIJIBQLWSVPF-UHFFFAOYSA-N	456.507	3.115	0	1	JGAF	
Cc1ccc(C)c(N2CCN(C(=O)[C@@H](C)S(=O)(=O)c3ccc(C(F)(F)F)cn3)CC2)c1	1857617294	UBOJLFJSGYHHQS-MRXNPFEDSA-N	455.502	3.228	0	1	JGAF	
COCCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)Cc3cccnc3)[C@H](O)[C@@H]2[C@H]1C	2356304649	XCLOXDRXDLHHHR-GXMOLSFLSA-N	459.631	3.021	0	1	JGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C(=O)[C@H]3O[C@H](C)[C@@H]5CC(=O)[C@@H]4[C@]35C)C2)O[C@H](C)[C@@H]1O	2356551251	WOLJVUSLKTUJMB-JMBVHPMVSA-N	488.621	3.217	0	1	JGAF	
COc1c2c(c(O)c3c(=O)c4c(oc13)[C@@H](O)CC[C@@H]4O)-c1c(cc3cc(C)nc(O)c3c1O)CC2	2356598727	ZDXPKADCJMJMCQ-KBPBESRZSA-N	477.469	3.401	0	1	JGAF	
CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1	3348929	VMSXMSXUFVSQFN-GOSISDBHSA-N	484.546	3.260	0	3	JGAF	
COc1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)cc1	61926820	JZGUWVIJMKOQEC-QFIPXVFZSA-N	476.982	3.266	0	3	JGAF	
COc1ccc([C@@H]2CN3C(=O)CN(C[C@H]4CCCO4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1	2133004	LFOQQSLBZMDCSA-WXJXEWBDSA-N	459.546	3.387	0	1	JGAF	biogenic
CN1C(=O)c2ccccc2[C@@H](C(=O)NCCCN2CCCC2=O)[C@H]1c1cn(C)c2ccccc12	4793437	JMDNQFURTQQPGT-JWQCQUIFSA-N	458.562	3.218	0	1	JGAF	
CN(C1CCCCC1)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCc3ccccc3)c2c1	8661328	LAOWKPJDLZHUBU-UHFFFAOYSA-N	467.591	3.454	0	1	JGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3CO[C@@H](OCCF)[C@H]23)OCO4)cc(OC)c1OC	26262562	XMVDTHJMVFZHLM-PAUGEPMTSA-N	462.470	3.195	0	1	JGAF	
CC1(C)CCc2c(N3CCOCC3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2C1	35985450	YWYBNQHTZBGHTD-UHFFFAOYSA-N	482.654	3.335	0	1	JGAF	
CCc1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)NCc2cccc(OC)c2OC)cs1	82074286	UHZPMYGBKDBHFS-LJQANCHMSA-N	483.590	3.354	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1	82198632	DVKVJGKTWFOAHG-FCJDFRRUSA-N	492.657	3.336	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccc(F)c1)O2	95730522	OYMACNCEHZXLLK-BHXJVOJVSA-N	455.530	3.246	0	1	JGAF	
COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCn2cc(-c3ccccc3)nn2)O[C@@H]1CO	95905096	NDVPIYMUFIVVFZ-KKLQWCBXSA-N	451.527	3.074	0	1	JGAF	
CCOC(=O)c1ccc2c3ccn(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c(O)c-3nc2c1	100729486	RFTRDVLCLUWLRH-KRWDZBQOSA-N	465.428	3.296	0	1	JGAF	
C[C@H](c1cccc2c1CNCC2)n1c(=O)oc2cc(S(=O)(=O)Nc3ccc(F)cn3)c(F)cc21	143418248	NGUGFWBYCYCXAY-CYBMUJFWSA-N	486.500	3.324	0	1	JGAF	
CCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](N)[C@H](OC)CC1	169699426	NQHWHFYLQUZHKW-GOEBONIOSA-N	491.568	3.082	0	1	JGAF	
C[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccccc1C(F)(F)F	205038902	LWDVTAHGIVOOGG-IIBSKXHVSA-N	472.431	3.071	0	1	JGAF	
CNC(=O)CN(Cc1ccc(Cl)cc1)C(=O)[C@]1(C)CCN1C(=O)Cc1cc(C)cc(C)c1	205413091	HDCSJRCBTWALPL-VWLOTQADSA-N	455.986	3.265	0	1	JGAF	
C[C@H](c1ccccc1C1(F)CNC1)n1c(=O)oc2cc(S(=O)(=O)Nc3nccs3)c(F)cc21	205463536	ZKZDNBWTRLMQSH-GFCCVEGCSA-N	492.529	3.368	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3cccc(F)c3F)sc2N)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1	221395809	ZHOFPMKYJUYBTO-SCRDCRAPSA-N	466.489	3.173	0	1	JGAF	
CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@H]3CC[C@]35CO[C@](C)(O)[C@H]3CC[C@]45O)C2)O[C@H](C)[C@H]1N	255281346	XPLAXRSHXHPUNS-ZWOFWLLTSA-N	493.685	3.341	0	1	JGAF	
Cc1cc(C)c2[nH]c([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1	586938822	YGLMLSAOBZEPNS-LJQANCHMSA-N	465.579	3.294	0	1	JGAF	
O=S(=O)(NCCc1nc2nc(Cl)c[nH]c-2n1)c1cc(Br)ccc1Br	586942386	DYRGXBUHZUUJMW-UHFFFAOYSA-N	495.584	3.004	0	1	JGAF	
COc1cc(-c2nc3c(N)ncnc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1	586996790	ZEEMDEVVDFGYIN-UHFFFAOYSA-N	469.299	3.391	0	1	JGAF	
COc1cc2c3c(c1)O[C@@]1(C(=O)[C@H](c4ccc(O)cc4)Oc4cc(OC)cc(O)c41)[C@@H](C2)C3=O	587456142	SAVZVVOKDZVEDP-CIHKJSBTSA-N	460.438	3.461	0	1	JGAF	
CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(C)C)cc2)n(CCCC)c1=O	653835447	KKTVRWXNIYLETN-UHFFFAOYSA-N	482.629	3.442	0	1	JGAF	
CCOC(=O)C(=O)C[C@@]1(c2ccccc2C)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963143406	LXQHEKJONMINSV-BXKMTCNYSA-N	488.562	3.464	0	1	JGAF	
Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(C(=O)CCc3ccc(F)cc3)nn2)CC1	1772577017	JYYVGJAXOQEJGE-UHFFFAOYSA-N	468.554	3.251	0	1	JGAF	
CCCN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4n3)nnc21	1857579044	OLONVMXDIIPFOK-UHFFFAOYSA-N	458.570	3.360	0	1	JGAF	
CS(=O)(=O)Nc1ccc(CNc2ccc3[nH]nc(-c4ccc(N5CCNCC5)nc4)c3c2)cc1	1857594849	VCXMAKQBLRCUEN-UHFFFAOYSA-N	477.594	3.018	0	1	JGAF	
COc1ccc(Oc2cccc(/C=c3\nc(O)/c(=C/c4nc[nH]c4C(C)(C)C)nc3O)c2)cc1	1911585575	SEUKBNMPLXBQHJ-JZTLMNBPSA-N	458.518	3.367	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@H](O)[C@@H]2OC3=C(C)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)C[C@H]3[C@]21C	2356336349	JUAVPAROZHLADF-GPUOWVNNSA-N	486.561	3.450	0	1	JGAF	
CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NCCc2ccccn2)C(=O)N1CCC1=CCCCC1	95600088	IPMPYZCNQBEIDK-QHCPKHFHSA-N	494.636	3.002	0	3	JGAF	
CC(=O)Nc1ccc(NC(=O)C2=COC3=NC(=O)N(Cc4cccc(Cl)c4)CCN23)cc1	205207082	PXCXRSNPHVAEKS-UHFFFAOYSA-N	453.886	3.402	0	3	JGAF	
Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@H](C(=O)O)c2cccc(O)c2)cc1	1546575	LWUUVQNINUQAJE-IBGZPJMESA-N	476.514	3.226	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1c(C)cccc1C)C(=O)[C@@H]1CCCN21	8610466	ZPXHWFSBOLFVHU-NRFANRHFSA-N	484.622	3.288	0	1	JGAF	
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-c1ncc[nH]1	13579382	AUEBHBOXGGTNCG-UHFFFAOYSA-N	499.909	3.202	0	1	JGAF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCCN(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	13827884	PSECNRFMEKUOMX-PQKADMFESA-N	469.534	3.498	0	1	JGAF	
COc1cc2c(cc1O)[C@H](c1cc(OC)c(O)c(OC)c1)[C@@H](COC(C)=O)[C@@H](COC(C)=O)C2	15271003	BIFQTLQVGXVHMQ-VUMVONDWSA-N	474.506	3.170	0	1	JGAF	biogenic
NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Br)c2)c1N	26734948	UXOLJMRQSNVWJJ-UHFFFAOYSA-N	469.126	3.308	0	1	JGAF	
CS(=O)(=O)N1CCC([C@@H]2c3ccc(Cl)cc3C(N3CCNCC3)=Cc3cccnc32)CC1	28570513	ZMGCFGGMTCMSDP-HSZRJFAPSA-N	473.042	3.255	0	1	JGAF	
CCc1ccc(CN2CCc3c(c(=O)n(CCN(C)C)c(=O)n3Cc3c(F)cccc3F)C2)cc1	28864166	BJQJIQFGCVMLRR-UHFFFAOYSA-N	482.575	3.019	0	1	JGAF	
Nc1nc2c(cnn2CCN2CCc3ncc(-c4ccccc4)cc3C2)c2nc(-c3ccco3)nn12	34377377	STSFNYOXZHOPBF-UHFFFAOYSA-N	477.532	3.437	0	1	JGAF	
COc1ccc2c(c1)CCN1C(=O)[C@@H]3CCC[C@H]([C@@H]21)N3S(=O)(=O)Nc1cc(F)c(F)c(F)c1	36248296	KPALYFFJEQPNNL-SVFBPWRDSA-N	481.496	3.132	0	1	JGAF	
CCOC(=O)CNP(=O)(COc1cc(C)c(C)c2c1-c1ncsc1C2)NCC(=O)OCC	53242890	LPHULZIHUDUXMY-UHFFFAOYSA-N	481.511	3.166	0	1	JGAF	
COc1cccc(-c2nc3ccc(OCCCN4CCCCC4)cc3c(=O)n2CC(=O)N(C)C)c1	66078447	QOMSQCBWUZPBGJ-UHFFFAOYSA-N	478.593	3.415	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2OC)N(C(=O)Cc2ccccc2OC)C1	82198171	VVOGBRBGJDQFQE-VXKWHMMOSA-N	454.567	3.349	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	82198596	RHFVXLYHUILOIK-ACZWYYKOSA-N	485.021	3.280	0	1	JGAF	
O=C(NCCO)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OCc1ccccc1	82210494	JBLURYONXKNMJQ-IZZNHLLZSA-N	494.632	3.483	0	1	JGAF	
CCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@@H]1CCc2nc(N)sc2C1	95576089	CPWJJWMVFFZCGJ-LJQANCHMSA-N	466.655	3.234	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NC1CCC1	95887378	KPSAIAGNOOFEEI-CPLUKWAASA-N	486.396	3.193	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)c2)c2ccccc21	147991506	WVSHKLHHWJPRGY-PXAZEXFGSA-N	489.305	3.309	0	1	JGAF	
CN1CCN(c2cccc(Nc3nc4c(Oc5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1	148185439	QFUALAPVHOYKQE-UHFFFAOYSA-N	478.578	3.421	0	1	JGAF	
COc1cc(C(=O)NC2CN(C)C2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1)CC2	169702439	LNEPJYJGFQTTQB-UHFFFAOYSA-N	495.587	3.439	0	1	JGAF	
CC1=C[C@]23C(=O)[C@@H](C=C(COC(=O)C(C)C)[C@@H](O)[C@]2(O)[C@H]1OC(=O)C(C)C)[C@H]1[C@@H](C[C@H]3C)C1(C)C	238766539	VCJSRQIINLBCDA-WMGOWQMCSA-N	488.621	3.229	0	1	JGAF	
CC(=O)O[C@H]1[C@@H]2C[C@]3(OC2(C)C)[C@H](C)C[C@H](O)[C@H](OC(C)=O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1	238784689	GNIXJNFHLYMGRE-NGQIMNCXSA-N	474.550	3.050	0	1	JGAF	
CCCCNc1ncc(C(=O)Nc2ccc(CN3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1	261095947	FJWZASZEWLWFRB-AQYVVDRMSA-N	482.629	3.489	0	1	JGAF	
CCn1ccc([C@]2(CC(=O)C(=O)OC)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1	587343439	SVEZJQSBXWKFKI-QPPBQGQZSA-N	452.438	3.134	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C(F)(F)F)nn2S(=O)(=O)N(C)C)N1	587722740	SOZXSPDNXOSCEW-VXJOIVPMSA-N	485.301	3.082	0	1	JGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3cn(Cc4ccccc4)c4ccccc34)N2C(=O)[C@@H]2CCCN12	963213166	GNILMTFNPGAVCO-LSQMVHIFSA-N	451.530	3.260	0	1	JGAF	
N=c1nc(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)c(C(=O)C(F)(F)F)c[nH]1	1857593390	JBPFTIQLGQPNCK-AWEZNQCLSA-N	489.845	3.038	0	1	JGAF	
CCCSc1nc(Cl)c2c(n1)N(Cc1cccs1)[C@H](C(=O)N1CCN(C)CC1)N2	1857632473	WOESHGDRMMCFAL-QGZVFWFLSA-N	453.037	3.226	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@H]2C[C@@]3(O)[C@@H](CC[C@]4(C)[C@@H](c5ccoc5)OC(=O)C[C@H]43)[C@@]1(C)C2=O	2356592827	LXOJRHHVPBQALM-LVTLIRMTSA-N	488.577	3.207	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)Cc1ccccn1	61922204	ASOFPUVKROHGDX-WZOHSFFVSA-N	460.578	3.496	0	3	JGAF	
O=C1CN(S(=O)(=O)/C=C/c2ccc(Cl)cc2)CCN1CC1CCN(c2ccncc2)CC1	3581119	QLHUDNKWOSQSMK-CXUHLZMHSA-N	475.014	3.096	0	1	JGAF	in-vivo
Cc1ccc2nc(Cl)c(CN3CCN(c4nc(N)n5nc(-c6ccco6)nc5n4)CC3)cc2c1	13581827	DEOIHHHXSCJNBO-UHFFFAOYSA-N	475.944	3.194	0	1	JGAF	
COCC1=C(C(=O)NCCCN2CCC(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1	13809185	OFCHYNGUGWDBBL-XMMPIXPASA-N	499.562	3.000	0	1	JGAF	
O=C(O)C[C@@H](NC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)c1cccc2ccccc12	26153590	LZTHDMALXSVMQZ-HXUWFJFHSA-N	478.574	3.245	0	1	JGAF	
O=C(NN1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)[C@H](c2ccc3c(c2)OCO3)C1	28866921	JXSSJBBIVDVWQQ-SFHVURJKSA-N	463.321	3.393	0	1	JGAF	
O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc2c(c1)CCCNC2	35261452	ZYCFBABWCPIMQP-MZEUMTGBSA-N	452.001	3.133	0	1	JGAF	
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCNCC2)c1	40421035	XAZFIGFWOPNZJX-MRXNPFEDSA-N	486.535	3.154	0	1	JGAF	
O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Cl)cc1)c1cc2cc(F)ccc2[nH]1	64426336	HTFKMKKLSFEKLE-UHFFFAOYSA-N	469.948	3.119	0	1	JGAF	
CC[C@@H]1CN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@@H]2c2ccccc2)CCN1c1ccc(Cl)cc1	71330500	BJACWSRNAORLEC-WACMXJRTSA-N	478.014	3.332	0	1	JGAF	
Cc1c2c(n3c1CC(=O)N(CCN(C)C)CC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O	71333704	IOVFHJJZNHIUOM-KRWDZBQOSA-N	493.652	3.177	0	1	JGAF	
CCOCCn1cc(COc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1	72111156	YOQUNJDFYTYTTC-UHFFFAOYSA-N	481.597	3.233	0	1	JGAF	
COc1cc2nc(N3CCN(c4ccccc4)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	82131059	PZLUQVLQEFVRMO-HXUWFJFHSA-N	476.581	3.054	0	1	JGAF	
O=C(CCc1ccccc1)N[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5	87723592	SODRQESUEWMWQE-SEFKNNQFSA-N	474.601	3.074	0	1	JGAF	
C/C=C/c1ccc([C@@H]2[C@H]3CN(S(=O)(=O)c4ccc(OC)cc4)CCCCN3[C@H]2CO)cc1	95877086	YCMWBXHYJYTYML-PUDUKCIHSA-N	456.608	3.342	0	1	JGAF	
CCC(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)N1CCc3ccccc3C1)[C@@H]2CO	95879497	PLSBIYAQAFFUMB-VXGLHPTQSA-N	497.595	3.000	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4Cl)cc3C(=O)N2C)O1	95889462	OHGZFJGEKQRUJI-QGCDCVKKSA-N	485.968	3.499	0	1	JGAF	
O=Cc1ccc(OCc2cn(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nn2)cc1	96933874	BQUDWYIZVPCXGH-UHFFFAOYSA-N	462.531	3.180	0	1	JGAF	
O=C(CSc1nc2nncc-2c(O)n1-c1ccccc1Br)NCc1ccco1	100615543	SZOFSPZCHRGTJS-UHFFFAOYSA-N	460.313	3.237	0	1	JGAF	aggregator
Cn1ncc(C(=O)N2[C@H]3CC[C@@H]2C[C@H](Nc2cc(=O)n(C)c4cc(F)c(F)cc24)C3)c1Cl	169351705	ISYVENBNSHGXJM-CLLJXQQHSA-N	461.900	3.451	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@]2(O)O[C@@]34C[C@H]2C(=O)[C@@]1(C)[C@@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1	253961074	URGZBBCARSDFSL-ZAWOJNSISA-N	484.545	3.492	0	1	JGAF	
COc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCOCC3)c3nc(O)c(C)cc23)c1	473094796	WEWOYTOXEIDGGT-DHIUTWEWSA-N	479.581	3.300	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(CN(C)S(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1	586929229	UHQXJWRCCNHYCR-UHFFFAOYSA-N	471.004	3.068	0	1	JGAF	
CCN1C(=O)c2cccc3c(S(=O)(=O)N[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)ccc1c23	653739797	XUQIOUKGJXMSHX-OAHLLOKOSA-N	459.568	3.498	0	1	JGAF	
Cc1c(O)ccc2c1[C@](C)(CC(=O)Nc1ccc(I)cc1)N[C@H](C(=O)O)C2	963529789	YEKSRFFTXZCABB-YWZLYKJASA-N	480.302	3.148	0	1	JGAF	
CC[C@@H](C)[C@H](NC(=O)/C(=C/c1ccccc1)CN1CCN(c2ccc(O)cc2)CC1)C(=O)O	1772581177	MWNBCMMOEYBITB-LGPPHXDMSA-N	451.567	3.213	0	1	JGAF	
Cc1nc(N2CCC(c3[nH]nc4c3[C@](O)(C(F)(F)F)CC(=O)N4)CC2)cc(C(F)(F)F)n1	1857591287	OJRFNYRJVDBBQF-INIZCTEOSA-N	464.370	3.003	0	1	JGAF	
CN[C@H]1CN(c2cc(F)c(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2F)C[C@@H]1F	1857611544	SQZSNZZALOBTRY-IRXDYDNUSA-N	463.529	3.184	0	1	JGAF	
Cn1cc(CN2C(=S)N(c3ccc(Cl)cc3)[C@H]3[C@H]2[C@@H]2OC(=O)[C@@H]3C[C@@H]2O)c2ccccc21	2356308075	OWHUFXWVLYAXMM-KMKNWIINSA-N	467.978	3.482	0	1	JGAF	
C[C@@]12CC[C@@]3(CC4=CC[C@@H]5[C@]6(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]6CC[C@]5(C)[C@]4(C)C[C@H]3O[C@@H]1O)C2	2356491458	IXXYZXGNMUHRMW-NYJPAZTCSA-N	490.681	3.146	0	1	JGAF	
C[C@H](CO)CC=C[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356635282	VETOFLYTLILVJD-HEYOXOIDSA-N	450.660	3.274	0	1	JGAF	
C[C@H](CC[C@@H]1OC[C@@H]1CO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356850633	PRQADQZRIHRYCH-VPBFEWBQSA-N	450.660	3.371	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)Nc1ccccc1	61921551	QITFFKXBMURUER-SPYBWZPUSA-N	491.386	3.228	0	3	JGAF	
COc1ccc([C@@H]2[C@H](C(=O)NC[C@H]3CCCO3)CCC(=O)N2c2ccc3c(c2)OCO3)cc1	250582092	OLCUETBBKUZITO-YOSAUDMPSA-N	452.507	3.203	0	3	JGAF	
C[C@@H]1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C	3977986	JWRMHDSINXPDHB-PFJBYKDVSA-N	494.575	3.441	0	1	JGAF	
COc1cc([C@@H](O)[C@H](COC(C)=O)Oc2ccc(/C=C/COC(C)=O)cc2OC)ccc1O	14438144	XXKBESZHSXGRQS-AQQVHWGDSA-N	460.479	3.030	0	1	JGAF	
Cc1cc(N2CCCS2(=O)=O)c2oc(-c3ccc(O)c(Br)c3)c(O)c(=O)c2c1	28822453	ZTKKJFAJTKWNOE-UHFFFAOYSA-N	466.309	3.482	0	1	JGAF	
CCOC(=O)[C@@H]1C(=O)C[C@](O)(c2ccccc2)[C@H](C(=O)OCC)[C@H]1c1ccc(N(C)C)cc1	31870680	VFUJCGSMUUQBOA-LNEBKTTKSA-N	453.535	3.055	0	1	JGAF	
CS(=O)(=O)c1ccc(Oc2cc(O[C@H]3CCNC3)cc(C(=O)Nc3nccs3)c2)cc1	43073223	PBLRINCEJJKCFP-INIZCTEOSA-N	459.549	3.332	0	1	JGAF	
CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cnn(C)c3)c2)o1)C1CCCCC1	58575535	DAIPKGZQWAUYKF-HSZRJFAPSA-N	477.565	3.035	0	1	JGAF	
CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2c2nc(-c3cccc(Cl)c3)cs2)CC1	82194386	NZJDZFREJZWXLU-MJGOQNOKSA-N	479.002	3.140	0	1	JGAF	
CO[C@H]1COCC[C@@H]1N[C@H]1C[C@@H]2CCC[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	95593981	SQIBVAVXYSKQBW-UHBSTBSXSA-N	467.532	3.328	0	1	JGAF	
CO[C@H]1/C=C\CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/C(C)=C\[C@@H](C)[C@@H]1O	95600159	OGYMUMAKGYYNHV-GTCNVLDVSA-N	489.609	3.191	0	1	JGAF	
CCN1[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCc1ccc(F)cc1	95884548	YKOAUFLNNKQPQT-MNPDLOSFSA-N	479.527	3.093	0	1	JGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2nccs2)O1)N1CCC(Cc2ccccc2)CC1	95887585	XKLJDQDBSRSGED-LIONHTAISA-N	499.677	3.124	0	1	JGAF	
COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1	95888416	UEMGDHPMGQFWDS-CUWPLCDZSA-N	456.470	3.022	0	1	JGAF	
COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccc(F)cc4)nn3)O[C@H]2CO)cc1	95907549	VXZHVQNSNQLLRT-FUDKSRODSA-N	469.517	3.213	0	1	JGAF	
COc1cccc([C@H]2N[C@](Cc3ccccc3)(C(=O)O)[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]23)c1	101314657	DUKINBXCJOFPDE-TZKYFUQOSA-N	474.488	3.351	0	1	JGAF	
Nc1cccc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)c1	103261652	KHFPGYHKYPIFII-UHFFFAOYSA-N	483.434	3.092	0	1	JGAF	
Cc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)c4ccccc4)c3)ccc12	113259523	FPWDMMCINVOLSZ-DEOSSOPVSA-N	466.563	3.374	0	1	JGAF	
COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)Nc3cc(C4CC4)n[nH]3)c2n1	169704306	HRXHRVGEOCMYJD-GOSISDBHSA-N	462.489	3.466	0	1	JGAF	
O=C(N[C@@H]1COCCN(CCc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1	205036171	GAGRFJOMHGIPOI-NRFANRHFSA-N	459.525	3.437	0	1	JGAF	
Cn1cc(-c2cccc(-c3ncc(-c4cnn([C@@H]5CCCN(S(C)(=O)=O)C5)c4)cn3)c2)cn1	219869963	ZCSYEOLESXYGQT-JOCHJYFZSA-N	463.567	3.004	0	1	JGAF	
Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)N(C)Cc3ccnn3C)[nH]c12	222325950	QQNSAJKRUGNYEF-UHFFFAOYSA-N	455.526	3.416	0	1	JGAF	
CCOC(=O)[C@@H]1CCCN(Cc2cn([C@H]3CCCC[C@H]3OC(=O)COc3ccccc3)nn2)C1	299813979	ACASHFYRPDRJGM-WTIAFYNJSA-N	470.570	3.159	0	1	JGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc(F)cc(C(=O)O)c3[nH]2)cc1	586932989	IGJRFXKYQCLEPB-UHFFFAOYSA-N	496.476	3.144	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)CC1	587091431	KQOZEEVXPLPISI-UHFFFAOYSA-N	450.849	3.176	0	1	JGAF	
O=C(N[C@@H](Cc1nc2c(Br)cnc(Br)c2[nH]1)C(=O)O)OCc1ccccc1	587201693	AXVOYFOZPURNIK-NSHDSACASA-N	498.131	3.405	0	1	JGAF	
COC(=O)N1C[C@@H]2CC[C@]3(C[C@@H]2C[C@H]1C(=O)O)Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1	587593525	KCVCFTXFJQLBGW-XDMQISJZSA-N	467.474	3.434	0	1	JGAF	
CN1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2S(C)(=O)=O)CC1	587606943	JZGWTOIIRJEJSH-OZXSUGGESA-N	494.569	3.250	0	1	JGAF	
COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OCC(N)=O	587750383	UCFZKUQVVBVVPM-DGIBIBHMSA-N	453.308	3.093	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]1(C)c1csc(N)n1	963058948	AVLCDNBPYMUJKC-PBPSECFOSA-N	472.567	3.468	0	1	JGAF	
COc1ccccc1[C@@]1(C(=O)O)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N	963144489	NASCUYMXCBVPAT-SANMLTNESA-N	462.502	3.321	0	1	JGAF	
C[C@@H]1CC(N2CC[C@H](CNC(=O)/C=C/c3ccc(Cl)cc3)N[C@H](CCN)C2=O)C[C@@H](C)C1	1772645809	NTHNPIFOPGOXMV-VCORCFLSSA-N	461.050	3.202	0	1	JGAF	
CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccncc2)NC(=O)c2ccc(F)cc2)cc1	1857544973	UQAUDTSRBDYRFB-QFIPXVFZSA-N	498.580	3.277	0	1	JGAF	
COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4CC(C)(C)C[C@@H]4[C@H](O)[C@H](CO)[C@@]23O)c(C)c1Cl	2356338711	CDZOUKIQVOWDFN-IKEZUQJESA-N	468.974	3.065	0	1	JGAF	
CC(C)=CCc1c2c(cc3ncoc13)[C@@]1(C[C@@]34NC(=O)[C@@]5(CCCN5C3=O)C[C@@H]4C1(C)C)C(=O)N2	2356801327	RMMNVCWDKVYHPR-ORUKXBGVSA-N	474.561	3.206	0	1	JGAF	
Cn1cnnc1SCC(=O)N(Cc1ccc2c(c1)OCO2)C1(C(=O)NC2CCCCC2)CCCC1	4388385	OZJLMMMHPOGYNE-UHFFFAOYSA-N	499.637	3.426	0	3	JGAF	
CCOc1ccccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C	8589322	VIUWGYLAYOWSKR-HXUWFJFHSA-N	471.579	3.131	0	3	JGAF	
CCC(CC)Nc1nc(Cl)c(-c2cccc(N)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O	13527018	QRGYCGRMSIDXMD-UHFFFAOYSA-N	496.015	3.347	0	1	JGAF	
CC(C)C[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@@H](C)N)C(=O)Nc1ccccc1	27428669	YCFIKRHPDITMJW-OIBXWCBGSA-N	452.599	3.011	0	1	JGAF	
N=C(N)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NCc3ccc(F)cc3F)cc2)c1	28105456	KCKWHBLMZPJQSZ-UHFFFAOYSA-N	459.478	3.371	0	1	JGAF	
COc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)nc2c(N3CCN(C)CC3)cc(F)cc12	28639928	IXZBMAVJNJWLBA-UHFFFAOYSA-N	479.556	3.223	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1)[C@@H]1C=C[C@H]31	28770761	NDNKRBKOMOBGDC-QRIFJYOESA-N	486.538	3.222	0	1	JGAF	
CN1C(=O)[C@@]23CCCN2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OC=CC(C)(C)O1)C(C)(C)[C@H]2C3	38430105	JPDNNPOSGMWCHG-YSVWQDEISA-N	463.578	3.435	0	1	JGAF	biogenic
COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)Nc2ccc(Br)cc2)cc(OC)c1OC	40951427	DINOOIKKECMSCC-OAHLLOKOSA-N	495.326	3.077	0	1	JGAF	
CN1CCN(CC(=O)N[C@]2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)cc(Cl)c32)CC1	59029132	QWXCJLADFZSOQG-NRFANRHFSA-N	467.784	3.206	0	1	JGAF	
COc1cc2nc(N3CCN(C(=O)c4ccoc4)CC3)nc(NCc3ccco3)c2cc1OC	82118283	FCZYWDBZSCIPEL-UHFFFAOYSA-N	463.494	3.408	0	1	JGAF	
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@H]1F	84632165	IFGKACWCWSTXBV-RTWAWAEBSA-N	476.478	3.295	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2ccncc2)C[C@@H]1C	95661258	BIISFJSDUGYLNA-HOOSLVGPSA-N	454.571	3.046	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C	95691125	UUOIXUNLVHGQEP-PNCHPQGNSA-N	488.629	3.349	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)Cc1ccccn1	95699704	LGBKPTDNIBKABS-AXHZCLLHSA-N	450.583	3.396	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)C(=O)C1CCC1	95711387	MKLDFZURSXKUJK-QZMQVMSPSA-N	469.557	3.366	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCOCC2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O	95730621	WLSSZJWPMNLWIC-OHUGHZGNSA-N	492.682	3.381	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4OC)cc3C(=O)N2C)O1	95888216	JJYNCQZLHYPURO-WGGBDISSSA-N	496.564	3.246	0	1	JGAF	
CN1CCN(CCCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccc(Cl)cc2F)CC1	104187725	ZWZFZCNDZLQDOR-GGAORHGYSA-N	458.965	3.325	0	1	JGAF	
CC(C)N1Cc2c(Nc3ccc(Cl)cc3)nc(N3CCN(C(=O)[C@@H](C)N=O)CC3)nc2C1=O	169692193	VVIXONDSGVZWSZ-CQSZACIVSA-N	471.949	3.041	0	1	JGAF	
Cc1cc(CN2CCCC[C@@H]2CO)ccc1C(=O)Cn1ncc(OCc2ccccc2)cc1=O	169711444	RHDUHHMVHGHPQL-HSZRJFAPSA-N	461.562	3.360	0	1	JGAF	
Cn1c(=O)c(S(=O)(=O)c2ccc(C(=O)O)cc2)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21	198725391	LELLRLLLTNANMW-UHFFFAOYSA-N	475.486	3.084	0	1	JGAF	
CC(C)Oc1ccc(Nc2nc(=O)n([C@H](C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F	200517231	VJUUKXHBFJELFW-CYBMUJFWSA-N	476.892	3.422	0	1	JGAF	
CN1CCC(Nc2ccc(Nc3nccc(-c4cnc(N[C@@H]5CCOC5)c(C#N)c4)n3)cn2)CC1	223221156	BKBTVJQEUOUTIF-OAQYLSRUSA-N	471.569	3.256	0	1	JGAF	
CCOC(=O)[C@@H]1C(=O)C[C@](O)(c2ccccc2)[C@@H](C(=O)OCC)[C@H]1c1ccc(N(C)C)cc1	254079974	VFUJCGSMUUQBOA-JTKRFKOTSA-N	453.535	3.055	0	1	JGAF	
CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N(CC(=O)O)CC1CC1	261159992	QSMCGKUCUJMHFH-UHFFFAOYSA-N	475.542	3.282	0	1	JGAF	
CC(=O)O[C@H]1CC[C@@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC=O)C[C@@]4(O)[C@@H]3CC[C@@H]2C1	299815040	BKUDPOIYONFVMG-AJBGFIBZSA-N	460.567	3.327	0	1	JGAF	
O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2cc(I)cnc2[nH]1	586952492	DUIOILDVMMSYEN-UHFFFAOYSA-N	483.316	3.487	0	1	JGAF	
CCOC(=O)[C@H](c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)[C@H]1CCS(=O)(=O)C1	586994494	VDWBIIZVFBHAEO-RBZFPXEDSA-N	451.500	3.233	0	1	JGAF	
CN(Cc1nc2c(I)cnc(Cl)c2[nH]1)S(=O)(=O)c1ccc(F)cc1	587170879	UMEJICKVBHMLPZ-UHFFFAOYSA-N	480.690	3.176	0	1	JGAF	
CCOC(=O)C(=O)C[C@]1(c2c(C)[nH]c(C(=O)OCC)c2C)CC(=O)c2cc(C)cc(N)c2O1	587395963	HKRRWGIZZQNIGE-DEOSSOPVSA-N	456.495	3.082	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)CC(=O)O)cc2F)N1	587725084	NGSVXCSZNWHDAE-APBUJDDRSA-N	474.323	3.383	0	1	JGAF	
C[C@H](CC(=O)Nc1ccccc1C(F)(F)F)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21	1772636801	CAEPLOWCYYABFY-VFNWGFHPSA-N	474.483	3.491	0	1	JGAF	
CN(C)c1ccc(-c2nc3c4ncn(CCN5CCOCC5)c4ncn3c2NC(C)(C)C)cc1	1857612952	AVLMQZRLBCUKJR-UHFFFAOYSA-N	462.602	3.355	0	1	JGAF	
COc1cc2nc(/C=C/c3ccccc3)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC	1857631711	ISINDGZUJYROBM-CMDGGOBGSA-N	497.621	3.217	0	1	JGAF	
Cc1cc(-n2cnc3c(NCc4nc5ccc(F)c(F)c5[nH]4)nc(N4CCN(C)CC4)nc32)ccn1	1857640142	IGGFKUYFXBGUKC-UHFFFAOYSA-N	490.522	3.037	0	1	JGAF	
C[C@@H]1C[C@]2(OC(=O)C=Cc3ccccc3)C(=O)[C@]3(C)[C@@H]4[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@H](O)[C@H]2[C@@H]1O	2356484761	GYAAJCZJHMMJNM-VHONNRGMSA-N	482.617	3.382	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)C(=O)[C@H](OC(=O)C(C)=CC)[C@]2(C)CC[C@](O)(C(C)C)[C@@H]12	2356509339	LYTPVRMVQVQYGM-KFGMDPTQSA-N	450.572	3.270	0	1	JGAF	
C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@@H]4[C@H](CC[C@]3(C)[C@H](O)[C@@H]2[C@@H]1O)C(C)(C)[C@H]4OC(=O)C=Cc1ccccc1	2356711488	AJMBKJHYKRJOBP-JYSYLKIASA-N	482.617	3.382	0	1	JGAF	
C[C@@H]1C[C@@]23C[C@H]4C(C)(C)[C@]5(C[C@@]4(CN2C1=O)N(C)C3=O)C(=O)Nc1c5ccc2c1C=CC(C)(C)O2	2356716943	CCCBJAASKLBNPN-MQQSXGJWSA-N	475.589	3.329	0	1	JGAF	
COc1ccc([C@@H]2[C@@H](C(=O)N3CCOCC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1	4035427	JOPKAXIFJPBNNI-GBXCKJPGSA-N	484.549	3.064	0	3	JGAF	
CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@H]2C(=O)NCCN2CCOCC2)cc1	773045	WBILCNYECYLYGH-JTHBVZDNSA-N	474.964	3.085	0	1	JGAF	
CN[C@@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(N[C@@H]3CCCCNC3=O)c(=O)cc21	2134458	HXHQZOCYHNLIDL-UYAOXDASSA-N	467.566	3.027	0	1	JGAF	biogenic
COc1ccc(Br)cc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCO	4206673	AZIQOPLCNXETHH-SJLPKXTDSA-N	453.720	3.311	0	1	JGAF	
COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)CCc2scnc2C)CCO3)CC1	12053403	VTGIALGDTHMORE-UHFFFAOYSA-N	457.596	3.190	0	1	JGAF	
COc1cc([C@@H]2Oc3c(O)cc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)cc3[C@@H]2CO)ccc1O	14709118	AQRHXQBZDLTXPO-CCQPRUGESA-N	466.442	3.434	0	1	JGAF	endogenous,in-man
COc1ccc(C[S@](=O)[C@@H]2CC(=O)O[C@@H](C)CCC/C=C/[C@@H]3C[C@H](O)C[C@H]3[C@@H]2O)cc1	27310130	SVGAHUJGIAPXPY-MEMPTLFYSA-N	450.597	3.122	0	1	JGAF	
O=C(CCN1CCN(c2ccccc2)CC1)NCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1	29123157	SRYIINGASQVFNP-UHFFFAOYSA-N	485.563	3.353	0	1	JGAF	
CCOC(=O)[C@H]1C(=O)C[C@](O)(c2ccccc2)[C@H](C(=O)OCC)[C@@H]1c1ccc(N(C)C)cc1	31870677	VFUJCGSMUUQBOA-KSZLKVKMSA-N	453.535	3.055	0	1	JGAF	
CC(C)n1c(=O)c(C(=O)NC2C[C@@H]3CC[C@H](C2)N3CCCN2CCOCC2)cc2ccccc21	43014427	DFERKDOBDPAYJI-NOTZXAQLSA-N	466.626	3.030	0	1	JGAF	
CC[C@H]1CN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@@H]2c2ccccc2)CCN1c1ccc(Cl)cc1	71330502	BJACWSRNAORLEC-MEEMXUNPSA-N	478.014	3.332	0	1	JGAF	
CCOC(=O)CN1CCN(c2nc(NCC3CCCCC3)c3cc(OC)c(OC)cc3n2)CC1	82119572	KSNABIHFVMWXFS-UHFFFAOYSA-N	471.602	3.324	0	1	JGAF	
CCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2	82182299	DQPMKFHRIJDNMT-UPVQGACJSA-N	485.625	3.449	0	1	JGAF	
Cc1nc(NCc2ccsc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1	84596674	MFOVZNOTHDCKDW-FCNFAXOHSA-N	483.619	3.250	0	1	JGAF	
O=S(=O)(CC1CC1)NCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](N1CCOCC1)CC2	88261045	JMHXILDHAFXVDH-CLJLJLNGSA-N	454.636	3.489	0	1	JGAF	
CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@H]4CCN[C@H]4C3)c2c1Cl	95591110	PAVCGWLNWCRGIX-ABAIWWIYSA-N	452.975	3.461	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3C)cc2OC[C@H](C)N(C)C[C@H]1C	95692427	VMCYUUKPCWGJCJ-SELNLUPBSA-N	489.638	3.232	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)NC1CCCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95709481	NJOKSCVXTCYJRE-ZWSDPYEUSA-N	479.643	3.072	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NC3CCCCC3)O[C@@H]1CO2	95892390	YLBMIRYNDDAMJN-RCZSKKKRSA-N	472.586	3.048	0	1	JGAF	
COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccc(OC)cc4)nn3)O[C@H]2CO)cc1	95904043	XWIUCUDQZWLWMH-FIXSFTCYSA-N	481.553	3.083	0	1	JGAF	
CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1	96258721	XPDIYTRIOSKBDT-UHFFFAOYSA-N	457.581	3.263	0	1	JGAF	
CNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCc3cncs3)n(C)n2)ccn1	96284452	NTBCOAPAWGPOOY-FQEVSTJZSA-N	465.558	3.459	0	1	JGAF	
CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2Cl)cc1	98082525	RFODRXOZGGFPPF-UHFFFAOYSA-N	482.949	3.476	0	1	JGAF	
Cc1ccc(S(=O)(=O)N2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2)cc1	100109031	SRCPPJJSYVFFAS-GPOLMCQNSA-N	475.614	3.492	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)[C@H](O)c1ccc(Cl)cc1	100406008	BSAMHYVTBLABFF-PJIZGREPSA-N	470.953	3.280	0	1	JGAF	
CCC(=O)N(C)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149167746	RDMCZJRITMZVQR-HDICACEKSA-N	492.546	3.041	0	1	JGAF	
C[C@H]1C[C@@]2(C)CC(=O)[C@@H]1[C@@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12	169370731	WDWXQJUJLWRBDX-OZCPBBFRSA-N	474.001	3.020	0	1	JGAF	
CC[Si](CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1	170184524	ZKTRDVDQKZGLSJ-LVXARBLLSA-N	474.714	3.424	0	1	JGAF	
Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)NCC(F)(F)F)cn3)[C@H](C)C2)c1C	201143881	GHFWGFLLCDKFBE-MRXNPFEDSA-N	499.541	3.481	0	1	JGAF	
C[C@]12CC[C@@H]3[C@](C)(CCC[N@+]3([O-])CC(=O)Nc3ccc(NC(=O)CCCC(=O)O)cc3)[C@@H]1O2	263621118	VFIZFTGABDUGCF-PEZVSODSSA-N	459.543	3.253	0	1	JGAF	in-vitro
CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	587217052	ANBODVTWYKYSMS-SFHVURJKSA-N	488.566	3.300	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCO3)N[C@@H](C)Cc2cc(Br)c(F)cc21	587837050	YZEKVNIQBZAKKA-MQJDWESPSA-N	464.287	3.227	0	1	JGAF	
N[C@H]1C[C@@H](N2Cc3nn4c(C(F)(F)F)ccnc4c3C2)CO[C@@H]1c1cc(F)c(F)cc1F	653864130	JHEKTHAQCDMXQW-AHRODOEDSA-N	457.378	3.339	0	1	JGAF	
CC(=O)c1ccc2c(c1)[C@]1(COC[C@H]1NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962630573	SDXPMXHIGSQTTO-CEYNDMKZSA-N	490.553	3.254	0	1	JGAF	
CN1CCc2c(Br)cccc2[C@H]1c1cccc(OCC(=O)N2CCC(O)CC2)c1	963279330	HGYMGUIJQANDTA-HSZRJFAPSA-N	459.384	3.389	0	1	JGAF	
Cc1cc2c(cc1O)[C@](CCCC(=O)O)(c1cccc(I)c1)N[C@H](C(=O)O)C2	963505382	AIDZRRCTJBEECW-UWJYYQICSA-N	495.313	3.403	0	1	JGAF	
COc1ccc(C(=O)N2CCC[C@H](c3ccccc3-c3cnc(N(C)C)nc3)C2)cc1[C@@H](O)CO	1772580940	VNDBUCLSDOZZJB-CYFREDJKSA-N	476.577	3.264	0	1	JGAF	
Cc1ccc(N2CCC(N)CC2)c(NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)n1	1772614779	OJCFURIPWIIKNL-UHFFFAOYSA-N	472.475	3.023	0	1	JGAF	
CCn1nc(C2=C(c3cn(CCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2cccnc21	1857595951	XCEYIDNSVBTGAG-UHFFFAOYSA-N	465.517	3.260	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2C(=O)O[C@H](c3ccoc3)C[C@]2(C)[C@@H]2C(=O)CC[C@H]3C(=O)OC[C@]213	2356581286	QTGZMIUGSAUUPP-UCYGYFFXSA-N	456.491	3.310	0	1	JGAF	
CCC(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(COC(=O)[C@H](C)CC)[C@H](O)[C@]12O)[C@@H]1[C@@H](C[C@H]3C)C1(C)C	2356638161	TYXDPCKDLIRBPC-QTRZVEOXSA-N	488.621	3.373	0	1	JGAF	
CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1	4215434	ZTSIAGZNWMIUOW-HSQYWUDLSA-N	475.586	3.463	0	1	JGAF	
CN1C(=O)[C@H](NC(=O)Nc2cccc(CNc3nnn[nH]3)c2)N=C(C2CCCCC2)c2ccccc21	4662241	AFCASZXVWNVMJE-QFIPXVFZSA-N	487.568	3.305	0	1	JGAF	
O=C(C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1Cc2ccccc2C1=O)OCc1ccccc1	5957056	PAERWINHNYSKGS-DNQXCXABSA-N	486.524	3.339	0	1	JGAF	
CCCNC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	13833767	MSLYBTUYFAYWQS-PKTZIBPZSA-N	481.593	3.150	0	1	JGAF	
O=C(O[C@@H]1[C@@H](O)OC[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1	14886440	OLJXZMADUXHNCS-CQAGSAPUSA-N	462.454	3.012	0	1	JGAF	biogenic
Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)NCc2ccccn2)C(=O)O)cc1	14946739	IDBRWBJIGUZMNE-QFIPXVFZSA-N	490.626	3.160	0	1	JGAF	
Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12	16042929	FRLQLRNWIHJBNN-HXUWFJFHSA-N	491.500	3.075	0	1	JGAF	biogenic
Cc1cc(=O)n2nc(N3CCC[C@H](C(=O)N[C@@H](C)C45CC6CC(CC(C6)C4)C5)C3)sc2n1	20416641	BHWSOFQGRSSAJN-IHHSBJLRSA-N	455.628	3.397	0	1	JGAF	
NCCCNCCCCCCCCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCc1ccccc1	27649683	BDPLRFUJKHTNIZ-HHHXNRCGSA-N	496.696	3.448	0	1	JGAF	
CCC[C@@](C)(O)[C@H]1C[C@]23C=C[C@@]1(OC)[C@H]1Oc4c(OC(C)=O)ccc5c4[C@@]12CCN(C)[C@@H]3C5	40017481	LFYBMMHFJIAKFE-HXYQKXJLSA-N	453.579	3.383	0	1	JGAF	in-man
COC(=O)CNC(=O)c1ccc(OC[C@@H]2COc3ccccc3O2)cc1-c1ccccc1OC	49019398	IVRPNANXZPTBCN-GOSISDBHSA-N	463.486	3.484	0	1	JGAF	
CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cccc2C1=O	82166975	WSPXUOPXXXAHOX-NDEDVSTASA-N	484.641	3.123	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)/C=C/c2ccccc2OCC)C1	82198424	DQTCIANBAPTHDK-FUMPGLGLSA-N	460.615	3.408	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H](CO)CC(C)C)c1	82208085	SJRNAPHKEJELPU-ODGPQVTHSA-N	490.641	3.407	0	1	JGAF	
CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3cc(Cl)ccc3n2)CC1	95576042	ZOLWRJUQMXEKEO-UHFFFAOYSA-N	472.936	3.084	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@H]1CN(C)C(=O)c1cccc(F)c1	95716804	QEFIWTATKKSUON-RHGYRFJNSA-N	492.551	3.275	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCC2)Oc2ncc(-c3cccc(F)c3)cc2C1=O	95732221	BTFHKXNDUYKHCV-DGGJZMOXSA-N	469.557	3.366	0	1	JGAF	
COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1	95891555	GYUGZRURJGTLND-FBBABVLZSA-N	474.460	3.161	0	1	JGAF	
O=S(=O)(c1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2	95894062	RPVZUWGFGIQYEF-BPYKYCOYSA-N	482.533	3.092	0	1	JGAF	
Cc1nc2ccccc2n1Cc1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@@H]54)[C@H]3C2=O)cc1	101629955	KJYDXXNJBFGFGQ-YCSQAVAASA-N	452.514	3.091	0	1	JGAF	
Cc1nn(-c2cc(N3C(=O)c4ccccc4C3=O)c(Br)cc2F)c(=O)n1C(F)F	103168301	PEBIZLGPIMWPSP-UHFFFAOYSA-N	467.201	3.440	0	1	JGAF	
CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(CCCC(=O)OCC(C)C)CN1C	103200965	KCSHPKOYZWFFRA-UHFFFAOYSA-N	453.971	3.187	0	1	JGAF	
CO[C@H]1CN(c2nc(C(C)=O)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl	136326629	QDSQOXKGDFZPBF-ZJUUUORDSA-N	475.354	3.011	0	1	JGAF	
COc1cc(N2CCC([C@@H](Cn3nc(C(F)(F)F)cc3C)NC(=O)CN)CC2)ccc1Cl	168602811	FVGVLBNQGOVTAI-QGZVFWFLSA-N	473.927	3.232	0	1	JGAF	
C[C@H](NC(=O)c1cnn2ccc(N3[C@H](c4cncc(F)c4)CC[C@@]3(C)CO)nc12)C(F)(F)F	220034306	JPAYSBNMHYNPLA-APXLUKDGSA-N	466.439	3.037	0	1	JGAF	
O=C(O)[C@H](Cc1c[nH]c2ccc(OCCCC3CCNCC3)cc12)NS(=O)(=O)c1ccccc1	473135075	FKINWTXOCYQTDC-DEOSSOPVSA-N	485.606	3.301	0	1	JGAF	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(Br)ncc(Br)c3[nH]2)c1	586938109	IVJCIWKMWIFVBE-UHFFFAOYSA-N	463.155	3.165	0	1	JGAF	
C[C@]1(c2cccc(S(=O)(=O)N3CCOCC3)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587605159	BGPZLTVVYTUUHH-WIOPSUGQSA-N	481.526	3.290	0	1	JGAF	
Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc(N)ncc3[nH]2)cc1	587952791	BIPJERNBCKRXPB-SFTDATJTSA-N	474.473	3.365	0	1	JGAF	
COc1ccc2c(c1)OC(C)(C)c1cnn(CNC(=O)CN3CCN(c4ccccc4)CC3)c1-2	653738880	DPOYJPWOCHCMJG-UHFFFAOYSA-N	461.566	3.082	0	1	JGAF	
CC(=O)N1CCN(c2ccc(F)cc2[C@]2(C)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)CC1	962630180	HNJANXLJBUKKAK-JPYJTQIMSA-N	495.473	3.255	0	1	JGAF	
CCn1cc([C@]2(CN3CCOCC3)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c(C)n1	962948716	BNBKBBITCFCAOX-XMMPIXPASA-N	478.559	3.457	0	1	JGAF	
CN1CCN(c2nc(=NCc3cccc(F)c3)nc(Oc3c(F)c(F)c(F)c(F)c3F)[nH]2)CC1	1857653118	UVNBHEFFZCKKOQ-UHFFFAOYSA-N	484.404	3.284	0	1	JGAF	
CN1CCC(N[C@@H]2CC(C)(C)[C@@H]3C[C@](C)(O)CC[C@]32CCC(=O)NCc2cccnc2)CC1	2356479405	OKCMIWFKSFLJRA-UOOXCUFBSA-N	456.675	3.498	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1CC[C@@H]2[C@H](OC(=O)C=C(C)C)[C@]3(OC)OC(=O)C(C)=C3[C@H](O)[C@]2(C)[C@H]1C	2356489937	PRVPRVWGQQSUNW-VNHIPBOUSA-N	476.566	3.385	0	1	JGAF	
CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NC1CC1	2356747741	UQKXOZMHNISVTL-JSAFGSNCSA-N	470.573	3.447	0	1	JGAF	
C=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc(N(C)C(=O)CC)cc3C)nc3[nH]cnc23)C1	61959338	OLZOQSCCILLEQG-INIZCTEOSA-N	462.558	3.367	0	3	JGAF	
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc1C	201439834	MHWQHXXUAMIJEN-FQEVSTJZSA-N	482.606	3.141	0	3	JGAF	
CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCCN1CCCC1=O	4042937	LZIYDPZHYIYIFK-AZGAKELHSA-N	478.593	3.372	0	1	JGAF	
CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCN2CCOCC2)c1	4152466	HQHQWRMFDKAIIF-NOZRDPDXSA-N	467.566	3.024	0	1	JGAF	
COc1ccc(C(=O)NCC[C@@H]2CN(S(=O)(=O)C(F)(F)F)c3ccccc32)c(OC)c1	5923656	FWQACGVVRLAQJZ-CYBMUJFWSA-N	458.458	3.277	0	1	JGAF	
O=C(NC1CCC1)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O	13487256	JELUGDNGORLMQT-UHFFFAOYSA-N	463.277	3.008	0	1	JGAF	
N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)CNc2ccccc2)cc1	28100564	ARIYVJYHBOPFSS-UHFFFAOYSA-N	483.638	3.031	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)c4ccc(C)cc4)cn3)nc2n(CCC)c1=O	28566428	FLISLAXKLUZUMM-UHFFFAOYSA-N	461.522	3.338	0	1	JGAF	
C[C@@H]1CCC[C@@H](COC(=O)NCCCn2ccnc2)N1S(=O)(=O)c1ccc(Cl)cc1	28816466	RCOHZBMIMMGVAW-AEFFLSMTSA-N	454.980	3.285	0	1	JGAF	
COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)c4ccccc4C(=O)O)[C@@H]2C(=O)N3)cc1	33875820	JADFLQYZVYIYIJ-DHIUTWEWSA-N	485.496	3.026	0	1	JGAF	biogenic
COc1ccccc1N1CCN([C@H](C)CCN2C(=O)[C@@H]3[C@@H](c4ccccc4N3C)N(C)C2=O)CC1	40980320	XPIKZGSOZVTAGC-WVQWTBLQSA-N	477.609	3.050	0	1	JGAF	
CNC(=O)CCC#Cc1cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc2c(NCC(C)C)n1	72318716	MMDPYNFJFGHILL-UHFFFAOYSA-N	458.566	3.234	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1)C[C@H](C)[C@H](OC)CN(C)C2=O	95689100	RZEAXGTWPWCQSI-WZOHSFFVSA-N	483.609	3.278	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95702979	WMLNUIQLZOVXNB-SFYKDHMMSA-N	474.623	3.299	0	1	JGAF	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCc3ccccc3)O[C@H]1CO2	95891613	HUHJPZCCOOOXGB-RSEQLOHWSA-N	493.604	3.411	0	1	JGAF	
CCOC(=O)[C@@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N[C@]1(C)C(=O)Nc1cc(C)ccc1C(=O)OC	103259093	UTSMGLJLRDABJZ-VOFKYMGDSA-N	482.533	3.020	0	1	JGAF	
O[C@](CSC(=S)N1CCN(c2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F	103264750	AVBCPRZHXMSERO-QFIPXVFZSA-N	475.590	3.284	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2cccc([C@H](Cc3ccccc3)CN3CCCC3)c2)c1	114735063	ADWQNYPZFCWFJT-HSZRJFAPSA-N	468.623	3.200	0	1	JGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5CC[C@@H](CC4=O)N5)cn3)nc2n1-c1ccccc1	118590056	WXCGPYFNDWQWHG-RBUKOAKNSA-N	496.575	3.118	0	1	JGAF	
CC[C@@H](Sc1nc2nnc(C)c-2c(N)n1-c1ccc(Br)cc1)C(=O)NCCOC	138955398	VUZGQTVAWATYTJ-CQSZACIVSA-N	479.404	3.054	0	1	JGAF	
O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H]([C@@H](O)C3CC3)CC2)C1	149176010	ZQXPWGAEEMLFNC-REDKUUPNSA-N	477.531	3.191	0	1	JGAF	
CO[C@@H]1CC[C@@]2(c3c(NC(=O)c4nc(-c5ccccc5F)sc4N)cnn3C)CC[C@@H]1N2	169699468	JJMAOIUITOWJSJ-GZWGPKMKSA-N	456.547	3.273	0	1	JGAF	
CS(=O)(=O)NCc1ccc(NC(=O)NCc2ccc(C(F)(F)F)nc2N2CCCC2)cc1	169703312	IMUQPNDDNHBWDX-UHFFFAOYSA-N	471.505	3.072	0	1	JGAF	
COc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](O)C2)cn1	224436265	BJFPQEHWXQDXQD-MRXNPFEDSA-N	475.427	3.269	0	1	JGAF	
CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC	299883655	RRVWREPFSRLKMH-QKYXUNIQSA-N	462.930	3.345	0	1	JGAF	
COc1ccc2c(c1OC)[C@](C)(C1=CC(=O)N(c3nn(C(C)=O)c4ccccc34)C1=O)N(C)[C@H](C)C2	962623862	CLTHEELQNBBFGK-RXAIFQJESA-N	488.544	3.305	0	1	JGAF	
COCn1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)nn1	963026938	WYQAMYYHSXNACI-PZJWPPBQSA-N	465.897	3.258	0	1	JGAF	
CC(C)(O)CNc1cc(-n2ccc3cc(Cl)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O	1772570545	PKKAJNOGTIBKBR-QGZVFWFLSA-N	463.941	3.096	0	1	JGAF	
Cn1c(C(O)(c2ccc(F)cc2F)c2ccc(F)cc2F)nc2ccc(S(N)(=O)=O)cc21	1857615169	GABOTPOOFZBZTJ-UHFFFAOYSA-N	465.428	3.061	0	1	JGAF	
CCCSc1nc(Sc2nnnn2CCN(C)C)c2[nH]c(=Nc3ccccc3)sc2n1	1857632925	KLQJYORVUBACST-UHFFFAOYSA-N	473.657	3.453	0	1	JGAF	
COc1cc([C@@H]2OC[C@H]3[C@@H]2C(=O)O[C@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	2356585890	FOHDLKIPCXMQAD-CXTHYWKRSA-N	460.479	3.340	0	1	JGAF	
COc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1Cl	6577390	RNOJDPLDTGREHK-SFHVURJKSA-N	463.943	3.025	0	3	JGAF	
CC[C@@H](Sc1nc2nnc(C)c-2c(N)n1-c1cc(Cl)ccc1C)C(=O)N1CCOCC1	101507853	DPURPVXZWSHLKM-MRXNPFEDSA-N	460.991	3.349	0	3	JGAF	
COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(F)cc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12	102866424	FQORIPNRXDQMFI-IFOBJOEFSA-N	466.509	3.185	0	3	JGAF	
O=C(C[C@@H]1[C@H]2C=CC=C[C@@H]2C(=O)N1c1ccc2ccc(Cl)nc2n1)N1CCC2(CC1)OCCO2	4214098	ODCORAJVSLDYFP-GBESFXJTSA-N	480.952	3.112	0	1	JGAF	in-man
CN1CCN(C/C=C\c2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1	23359414	CFDDYAKTYCLXPH-TWGQIWQCSA-N	469.607	3.325	0	1	JGAF	
C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	39937458	BHTRKEVKTKCXOH-IJLZNNARSA-N	499.714	3.397	0	1	JGAF	
Cc1cn([C@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cc(C(C)(C)C)cc(C=O)c4O3)O2)c(=O)[nH]c1=O	40410780	UADUHYMQZJWNPL-LTXJRRRASA-N	476.422	3.143	0	1	JGAF	
Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCNC(=O)C1	49045692	UQTDTHGIIVZRES-UHFFFAOYSA-N	487.482	3.169	0	1	JGAF	
CC(C)C(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C	58562726	HNNFKLFDWQCNFV-BWLRVCBRSA-N	462.558	3.103	0	1	JGAF	
CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(C(=O)CNc2ccccc2N)c2ccccc12	73224579	WHTDUOOYTBYUMN-JOCHJYFZSA-N	463.563	3.332	0	1	JGAF	
COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCc4ccccc4)C[C@@H]3C(=O)NCCO)ccc2c1	82192165	OPSQJKJRWWOVMH-RRWZXMNXSA-N	476.573	3.247	0	1	JGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C	82236195	ZKNMFVXQENDUHS-DVECYGJZSA-N	480.609	3.020	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(C)=O)[C@@H](C)CO3)c1	95690871	LCEYSZSEEBOWFL-DPOKWSEZSA-N	497.592	3.300	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)CC1CC1	95860758	KNWHWZZZBMJLEL-DYLHXGEVSA-N	479.621	3.430	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CN(C(=O)C2CCCCC2)C1	95864826	WWHILFXKOHVDKF-OAQYLSRUSA-N	468.598	3.304	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cccc(OC)c4)cc3C(=O)N2C)O1	95888998	ULWCFMKACSNPHA-BKULYWANSA-N	495.576	3.244	0	1	JGAF	
CO[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN(C(=O)Nc1ccccc1F)[C@@H](C)CO	95899021	PETXHQBGDUFNPW-NPPFBWRTSA-N	481.590	3.012	0	1	JGAF	
CS(=O)(=O)c1ccc(-c2cccn3nc(Cc4cccc(CN5CCOCC5)c4)nc23)cc1	96169572	SIKUOTLNENABMW-UHFFFAOYSA-N	462.575	3.223	0	1	JGAF	
O=C(OCc1ccccc1)N1CC[C@H](n2c(O)cc(=O)n(CCc3cccc(Cl)c3)c2=O)C1	96270133	LDVFDXNNBOLTOM-FQEVSTJZSA-N	469.925	3.195	0	1	JGAF	
CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CC(=O)O)C2	100058855	XKVDTEPESVJNPJ-WVQWTBLQSA-N	459.608	3.409	0	1	JGAF	in-vitro
COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(C(N)=S)cnc3[nH]2)cc1	103248064	UOFZOMWGIVJIKW-UHFFFAOYSA-N	452.584	3.376	0	1	JGAF	
COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	103259799	PXMBVEZQNFLFAI-UHFFFAOYSA-N	458.450	3.065	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OC	104559584	FHGAFAUQLGHOGY-HCUBDLJJSA-N	474.642	3.327	0	1	JGAF	
O=C(Nc1ccc(C(F)(F)F)cn1)N1CCN(c2ncc(-c3nnc(CO)o3)cc2Cl)CC1	149603227	WMHCMXFAUMTZAE-UHFFFAOYSA-N	483.838	3.045	0	1	JGAF	
CNc1nc(Nc2cc(OC)c(C(=O)N3CCOCC3)cc2Cl)ncc1Br	169705187	IWVKMQGZEFDOIN-UHFFFAOYSA-N	456.728	3.159	0	1	JGAF	
COc1cc(OC)nc(N[C@@H](C)Cn2cc(NC(=O)c3ncoc3-c3cccc(C)c3)cn2)n1	201556162	GKWBHFQZXGYBAN-HNNXBMFYSA-N	463.498	3.407	0	1	JGAF	
CN(CCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](N1CCC1)CC2)S(=O)(=O)c1cn(C)cn1	202733326	RYLWJYKZAMHODN-CLJLJLNGSA-N	494.661	3.466	0	1	JGAF	
C[C@@H]1CN(c2ncc([C@@H](O)CO)cc2F)CCN1C(=O)Nc1nc2ccc(Cl)cc2s1	219087728	IDHWTEVUUGOISB-BZNIZROVSA-N	465.938	3.252	0	1	JGAF	
COc1cc(O)c2c(c1)C=CCC(=O)OCCCOCCCOC(=O)CCC[C@H](C)OC2=O	253665236	AIUJGDBCOCPQNG-KRWDZBQOSA-N	464.511	3.417	0	1	JGAF	
NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccc(S(N)(=O)=O)cc3)cc(-c3ccccc3)n2)CC1	299821777	KSWOFYKVMNBIIP-IRJFHVNHSA-N	494.621	3.107	0	1	JGAF	
CCc1cnc(N)c(-c2nc(=Nc3ccc4c(c3)oc(=O)n4COCC[Si](C)(C)C)[nH]o2)n1	473154350	GMLYTTZTTVSNOK-UHFFFAOYSA-N	469.578	3.057	0	1	JGAF	
CC(C)CCOc1cc2nc(-c3cccc(S(=O)(=O)NCC(N)=O)c3)[nH]c2cc1Br	586936064	MQOSSPXKFBGWMS-UHFFFAOYSA-N	495.399	3.181	0	1	JGAF	
Cc1nccc2[nH]c(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc12	586942682	HCFBVDLFFJJAFK-UHFFFAOYSA-N	474.178	3.312	0	1	JGAF	
COC(=O)c1ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2c1OC	587004132	ZQYFEAQXVJKCQB-UHFFFAOYSA-N	460.284	3.089	0	1	JGAF	
Cc1c(I)cnn1[C@@H](C)c1nc2cc(I)cnc2[nH]1	587182727	RMMGRZIPTSRHCY-ZETCQYMHSA-N	479.063	3.281	0	1	JGAF	
N[C@H](Cc1ccc(I)cc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1	587186592	YKOUNBDXSISTLX-QGZVFWFLSA-N	462.335	3.242	0	1	JGAF	
CCn1ccc([C@]2(CC(=O)C(=O)OC)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1	587343440	SVEZJQSBXWKFKI-URXFXBBRSA-N	452.438	3.134	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(S(=O)(=O)N3CCOCC3)c2)N1	587840441	LBNLBGYECBGYNV-SZNDQCEHSA-N	483.403	3.407	0	1	JGAF	
Nc1ncc(-c2cc([C@H]3CC[C@@H](N4CCOCC4)C3)nc(N3CC[C@H](F)C3)n2)cc1OC(F)F	653748711	KMFOIWZTOHMJCH-BHYGNILZSA-N	478.519	3.239	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc([C@]2(C)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1	962922988	LCUFMMAORPGJMY-ZCYQVOJMSA-N	482.558	3.297	0	1	JGAF	
CN(C)C(=O)c1ccc2c(c1)[C@](C)([C@@H]1[C@@H](OC(=O)c3ccccc3)C[C@H]3CC[C@H]1N3C)NCC2	962930505	LSSCRPTXJWDXRV-NILADJEDSA-N	461.606	3.458	0	1	JGAF	
CCOC(=O)[C@]1(CC(=O)c2c(C)nn(CC)c2C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962991497	JPFRGPYSRNETEP-OYHNWAKOSA-N	483.899	3.082	0	1	JGAF	
CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc2ccc(Br)cc2s1	1772621854	BOVDYXCCTZLVDM-AWEZNQCLSA-N	451.346	3.253	0	1	JGAF	
Cn1cc(N=c2[nH]n(Cc3ccc(C(=O)NC4CCCCC4)cc3)c(=O)c3ccccc23)cn1	1857756324	XCNVQVQBCBXNAC-UHFFFAOYSA-N	456.550	3.406	0	1	JGAF	
C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(=Nc3cccnc3)[nH]c1[C@H]2CC(=O)NCc1ccco1	2356382371	YDPPNXPCDIWMCC-VQSORVGOSA-N	496.633	3.419	0	1	JGAF	
CN(C)CCCOc1ccc(-c2cc3nc(NCc4cccnc4)n(C)c(=O)c3s2)cn1	61904652	FFRJRHYHQIYGOU-UHFFFAOYSA-N	450.568	3.395	0	3	JGAF	
COC(=O)C[C@H]1C(C)(C)[C@@]2(O)O[C@]34C[C@@H]2C(=O)[C@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1	100074849	URGZBBCARSDFSL-CKWZQELJSA-N	484.545	3.492	0	3	JGAF	in-vitro
CC(=O)N1CCC2(CC1)C[C@H](NC[C@H]1CCCO1)c1cc(C(=O)NCc3ccccc3N)ccc1O2	787857	ZAODWGLUKHGWGR-RDGATRHJSA-N	492.620	3.172	0	1	JGAF	
Cc1cc(C)n(-c2cc(NC(=O)CN3CCC(CN(C)C)CC3)nc(-c3ccc(C)o3)n2)n1	14975540	IRGVKZAWAFXJJG-UHFFFAOYSA-N	451.575	3.060	0	1	JGAF	
COc1cccc(C(=O)CN2CCC[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)OC(C)(C)C)c1	40496592	MAQRTXSWHKCQQN-DHIUTWEWSA-N	466.578	3.412	0	1	JGAF	
CCN1C(=O)[C@@H]2[C@H](N=C(OC)N2Cc2ccc(OC)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12	40940006	YOYQLJRCQMNQJR-BVYCBKJFSA-N	481.984	3.006	0	1	JGAF	
CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1COC	64541173	OIFLBPHEULNEGU-UHFFFAOYSA-N	467.522	3.338	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C(=O)OC[C@H]3CCCN3C)C(C)C)cs2)c1	82082618	PIIYVZZDLYAYFP-OXQOHEQNSA-N	461.584	3.219	0	1	JGAF	
COc1cc2nc(NCCc3ccc(O)cc3)nc(N[C@H]3CCCCNC3=O)c2cc1OC	82130285	VPBHXRYNZOZWBZ-SFHVURJKSA-N	451.527	3.088	0	1	JGAF	
O=C(NCc1ccccc1F)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	82196950	KVRRMZJMAACBLO-URXFXBBRSA-N	462.525	3.165	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@H](C)O	82220496	DPKBZFQFPMKZMG-XJABCFGWSA-N	485.650	3.398	0	1	JGAF	
C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O)CC(C)(C)C	82236761	HCAPWDLKBNDELR-FXAWDEMLSA-N	493.048	3.014	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(C)=O)C[C@@H](C)[C@@H](OC)CN(C)C3=O)c1	95687252	XDWOCQWPOHNHHX-GAKIBJFNSA-N	497.592	3.300	0	1	JGAF	
Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1	95701750	DKAYKVYVRAVKTF-XLNZFTOWSA-N	486.634	3.299	0	1	JGAF	
COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1	95899512	IIKGLJNRUWVACF-LTOPPJTRSA-N	480.561	3.135	0	1	JGAF	
O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCN1CCN(c2ccc(F)cc2)CC1	103210192	MIZMTCHRTFLCIN-UHFFFAOYSA-N	458.537	3.443	0	1	JGAF	
Cc1nc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@@H](N)CC3)cn1C	142069317	QYHUYRMUHOEFMM-PKTZIBPZSA-N	489.041	3.339	0	1	JGAF	
C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)n1)C(N)=O	142478600	RTMCVMRDJMRVQZ-NSHDSACASA-N	461.400	3.219	0	1	JGAF	
COc1ccc(COc2nc(N3C[C@H]4C[C@@H]4C3)ncc2C(=O)NCc2ccccn2)cc1Cl	144830698	JERZAFZAPCLCBQ-IAGOWNOFSA-N	465.941	3.499	0	1	JGAF	
CNc1nc(Nc2cc3c(cc2OC)c(C(=O)N2CCOCC2)cn3C)ncc1C(F)(F)F	169704585	HFORUBWKCZZPQT-UHFFFAOYSA-N	464.448	3.253	0	1	JGAF	
COc1ccccc1N1CCN([C@@H](C)CCN2C(=O)[C@@H]3[C@H](c4ccccc4N3C)N(C)C2=O)CC1	195164681	XPIKZGSOZVTAGC-LQGLAIQGSA-N	477.609	3.050	0	1	JGAF	
C[C@H](O)[C@H]1CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O[C@H]5C[C@H](O)[C@@H](O)[C@@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]12C	255255294	OONXNTUZEDPBLV-UJYQOXRMSA-N	464.643	3.303	0	1	JGAF	
CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NCCN2CCOc3cc(C(F)(F)F)ccc32)CC1	261187611	XZIHNWSYTJUDAI-SAABIXHNSA-N	463.566	3.380	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N(C(=O)c3cnccn3)C2)c1	299885615	VSVHRHCRAZAKJI-YQCGFBMESA-N	492.620	3.472	0	1	JGAF	
O=S(=O)(c1ccc2nc(CCNc3ccc(Br)cc3)[nH]c2c1)N1CCOCC1	586996457	PYZXHYQYVVITKC-UHFFFAOYSA-N	465.373	3.001	0	1	JGAF	
CSc1sc(-c2nc3c(N)ncnc3[nH]2)c(I)c1S(=O)(=O)C(C)C	587182603	KMMGFSKGPVLZNS-UHFFFAOYSA-N	495.393	3.172	0	1	JGAF	
CC(=O)c1cccc(-n2cc(CO[C@H]3O[C@@H]4O[C@@]5(C)O[C@@]46[C@@H](C[C@H]5O)[C@H](C)CC[C@H]6[C@H]3C)nn2)c1	1857550845	RUMBNQLROUXPPY-ZTGPCORSSA-N	483.565	3.234	0	1	JGAF	
CNC(=O)c1c(O)c(NS(=O)(=O)c2cc(Br)ccc2O)cc(C2CC2)c1F	1857564750	ZGDLNIYADXDMAW-UHFFFAOYSA-N	459.293	3.037	0	1	JGAF	
CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@@]2(C)[C@@H](O)C[C@H](O)C[C@@H]2C[C@H]4O)C1	2356739004	SDKCDRJQTROCMC-XDMRHEACSA-N	476.654	3.208	0	1	JGAF	
CC=C(C)C(=O)OC(C)(C)[C@@]1(CC2=CCNC(N)=C2)Cc2cc3cc(CCCO)c(=O)oc3cc2O1	2356821847	GFHVEDZBRPZJRF-MUUNZHRXSA-N	494.588	3.399	0	1	JGAF	
CC1CCN(C(=O)[C@H](CCCNc2cnccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1	3807345	LUYRHAKKGKFCME-QHCPKHFHSA-N	481.622	3.428	0	1	JGAF	
CCCCN(CC)c1nc(C)nc2c1nnn2-c1ccc(S(C)(=O)=O)cc1Br	13794954	ANMQIRODAINRSH-UHFFFAOYSA-N	467.393	3.311	0	1	JGAF	
Cc1cc(COc2ccc(C(=O)N[C@@H]3CNCC[C@@H]3c3nc(S)n[nH]3)cc2)c2ccccc2n1	28903246	ONXPGSKZKJFIFD-RBBKRZOGSA-N	474.590	3.405	0	1	JGAF	
COc1ccc(CCNc2nc(N3CCC[C@H](C(N)=O)C3)nc3cc(OC)c(OC)cc23)cc1OC	82127877	FFEZMWONFZNWLI-KRWDZBQOSA-N	495.580	3.021	0	1	JGAF	
CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OC	82196841	BLRJUQZWGSYZHP-NDEVUPSOSA-N	496.648	3.380	0	1	JGAF	
O=C(O)c1cccc(C(=O)c2cc(Cl)cc(C(=O)c3cccc(C(=O)O)c3O)c2O)c1O	84536187	MTYMLLVJVRYMAV-UHFFFAOYSA-N	456.790	3.315	0	1	JGAF	
CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)cnc1N	95575336	SLPGVUGNEKBWEN-UHFFFAOYSA-N	452.323	3.193	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccn1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95680980	RMPASBUWKQQWMR-IMWIBFENSA-N	468.598	3.436	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C)[C@@H](C)CO2	95691221	IASRPSUKVFSJOB-NXMSCROESA-N	469.582	3.383	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)C1CCC1	95701255	OORKZMYQCAZRNE-IUKKYPGJSA-N	476.639	3.281	0	1	JGAF	
COCC(=O)N1CC2(CN(Cc3ccccc3Cl)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO	95795969	MEHCWDNVLFYQDT-NRFANRHFSA-N	469.969	3.106	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)C(=O)Nc1ccccc1	95856918	NTEVSKAXALQJHX-GGUMNFRJSA-N	494.592	3.419	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cc(F)cc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21	95888481	RHORCFGZVVYMBQ-IMFGXOCKSA-N	460.433	3.072	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccc1	95899240	FAIWTSPIDBOGOL-DFICYWPVSA-N	479.577	3.452	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@H]1O2)NC1CCCC1	95902107	GFIPGJIGSRXJBU-NROSNUSPSA-N	457.571	3.148	0	1	JGAF	
CNc1nc(N)nc2c1ncn2Cc1cc(I)c(OC)cc1C(C)C	96272716	ALEQEKDBZYEVEQ-UHFFFAOYSA-N	452.300	3.235	0	1	JGAF	
CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(CN4CCC(O)CC4)cc3)n2)cc1	96315968	MLIKCBALQRTPFL-UHFFFAOYSA-N	453.568	3.215	0	1	JGAF	
Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(O[C@H]4COC[C@H]4O)ccc3Cl)nnc12	145754581	AFMMVILVJKCKDX-CABCVRRESA-N	465.819	3.459	0	1	JGAF	
Clc1ccccc1CNc1nccc(-c2cnc3c(NCCN4CCOCC4)nccn23)n1	169701275	DPUQNIMHIVQFDK-UHFFFAOYSA-N	464.961	3.196	0	1	JGAF	
Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@H]1c2ccccc2[C@@H](O)[C@H]1O	221411849	HQJKOTUCUNVFRF-MZYLBHOOSA-N	465.456	3.379	0	1	JGAF	
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	255220486	IXVMHGVQKLDRKH-GWHDOTJXSA-N	480.686	3.390	0	1	JGAF	
C[C@@H](NC(=O)Nc1cc2[nH]nc(C(=O)NCC(F)(F)CN3CCCC3)c2cn1)c1ccccc1	261078691	BIQLPXIGOCKRCJ-OAHLLOKOSA-N	471.512	3.302	0	1	JGAF	
Cc1nn(C)c(O)c1C(=O)c1ccc2nc(C)n(-c3cccc(Br)c3)c(=O)c2c1	299839620	YZLUKTVEXWXWQW-UHFFFAOYSA-N	453.296	3.435	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(Cl)c(F)c(F)c3[nH]2)cc1	586940133	KFYHFQLWOKLLDK-HNNXBMFYSA-N	468.913	3.445	0	1	JGAF	
O=S(=O)(NCCc1nc2cccc(O)c2[nH]1)c1cc(Br)ccc1Br	586943081	NYKJWNOOFCNEJE-UHFFFAOYSA-N	475.162	3.315	0	1	JGAF	
COC(=O)c1ncn(C[C@]2(c3ccc(F)cc3)CC(=O)c3cc(C)cc(N)c3O2)c1C(=O)OC	587385436	SROALTIHYCJJDN-DEOSSOPVSA-N	467.453	3.047	0	1	JGAF	
COc1cc2c3c(c1)O[C@H](c1ccc(OCC(=O)N4C[C@@H](C)O[C@H](C)C4)c(OC)c1)[C@@H](C2)C3=O	587439504	VBDUGEFFOZUFRS-CYFKGRRNSA-N	467.518	3.207	0	1	JGAF	
COC(=O)[C@@]1(c2nc(N)sc2Br)N[C@@H](C)Cc2cc(Br)c(F)cc21	587852872	NTRMHIAJBLUBQX-WDDATRMLSA-N	479.169	3.340	0	1	JGAF	
Nc1ncc(-c2cc([C@H]3C[C@H](N4C[C@@H]5C[C@H]4CO5)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F	653753154	LMMWKXQJOXQXSY-TUUVXOQKSA-N	494.493	3.287	0	1	JGAF	
COc1cccc([C@H]2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c1	653762414	ZHMOINGVJXOCSX-HSZRJFAPSA-N	485.587	3.102	0	1	JGAF	
O=C1N[C@H](C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)CO1	653903347	PPSDXSWRSNXTGD-SGTLLEGYSA-N	487.875	3.381	0	1	JGAF	
CC1=C[C@]2(N[C@H](C(=O)O)Cc3c2cnc2ccccc32)/C(=C/NNc2ccc(C)cc2)C(=O)O1	963216861	AQAQWQMUKXBIQY-WKJDBLTJSA-N	456.502	3.299	0	1	JGAF	
N=C(N)c1ccc(C[C@@H]2NCCn3c2nc2cc(C4(C(=O)N5CCCC5)CCC4)ccc23)cc1	1772611341	RJAOUGLYTLQSDK-QFIPXVFZSA-N	456.594	3.251	0	1	JGAF	
CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3c(S(C)(=O)=O)cccc3s1)CCNC2	1857611251	BEDQLZRDCKXOBC-UHFFFAOYSA-N	478.665	3.401	0	1	JGAF	
Nc1ccc(C2CC2)cc1CN1CCN(C(=O)CNC(=O)[C@@H]2CC23CCC(F)(F)CC3)CC1	1857645354	RSNYPAGCHITPPI-FQEVSTJZSA-N	460.569	3.122	0	1	JGAF	
CC[C@@H]1O[C@]2(C)[C@H](OC(C)=O)[C@]1(C)O[C@H](C=CC=CC=Cc1oc(=O)cc(OC)c1C)[C@H]2O	2356601288	QXCOFYWOWZJFEA-XKKMKJLJSA-N	460.523	3.100	0	1	JGAF	
CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1	756139	CJURHMGVIFFTOO-AMDXRBSFSA-N	498.668	3.201	0	1	JGAF	
CC1(C)C[C@H](NCCc2ccccc2F)c2cc(C(=O)NCCN3CCOCC3)ccc2O1	770699	VISGMJPUUYSWNK-QHCPKHFHSA-N	455.574	3.322	0	1	JGAF	
CNC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21	2489278	ZNXRJLHGSCQYTA-JOCHJYFZSA-N	473.614	3.488	0	1	JGAF	
O=C(NCCCN1CCCC1)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1	9251640	OSVMJFLABPSPMO-UHFFFAOYSA-N	460.626	3.477	0	1	JGAF	
CCOc1ccccc1N1CCN(Cc2nc3c(C(=O)N[C@H]4CN5CCC4CC5)cccc3[nH]2)CC1	11686724	LOHJOUOXKPJULH-QHCPKHFHSA-N	488.636	3.108	0	1	JGAF	
COCCOc1ccc2c(C(=O)[C@@H]3CS[C@H](c4cccnc4)N3)cn(C(=O)N(C)C)c2c1	13737539	UCRIDOFBRIHGSQ-SIKLNZKXSA-N	454.552	3.178	0	1	JGAF	
CC(C)(N)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	26971816	ZLGBTIUULZTJPI-XMMPIXPASA-N	497.603	3.005	0	1	JGAF	
COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3ccccc3)nn(CCC(C)C)c1=O)N2	29128056	HTTWNUWLEOXVKB-UHFFFAOYSA-N	468.535	3.232	0	1	JGAF	in-vivo
NC[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H]1c1ccccc1	40709708	UFGURQJQZZEYMI-ZFWWWQNUSA-N	454.477	3.074	0	1	JGAF	
COC(=O)c1c(S(=O)(=O)N2CCCC2)sc2c1CCN(Cc1c[nH]nc1-c1ccccc1)C2	45335457	SXOQOITVISVDFH-UHFFFAOYSA-N	486.619	3.268	0	1	JGAF	
Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C	73281027	IEPIPSYKEORVPM-UHFFFAOYSA-N	464.544	3.072	0	1	JGAF	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)CO	82196741	KHZGVTSCUDRNET-WUMKDDEVSA-N	491.588	3.380	0	1	JGAF	
COc1ccc(CCCC(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@H](C)CO)cc1OC	82209400	SNSWSRSQIXRJIU-OIBXWCBGSA-N	490.641	3.090	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCO)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1	82214150	FGINKQYBBVCBJZ-YLVILPOLSA-N	466.578	3.127	0	1	JGAF	
O=C(N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1)C1CCOCC1	95597416	GLWFJEKSPATKBS-LYHRCORUSA-N	465.516	3.477	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)CC1CC1	95701152	KQHBUOPQWHUOND-IXFSTUDKSA-N	476.639	3.281	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)C1CCC1	95701252	OORKZMYQCAZRNE-PMAPCBKXSA-N	476.639	3.281	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)Cc1cccnc1	95729873	GZXGVCWGUQOPSM-GLDPYIMESA-N	450.583	3.396	0	1	JGAF	
COc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N1CCc3cccc(c31)C(=O)N2C	95771621	NULPVRYXFOPFSI-UHFFFAOYSA-N	472.549	3.474	0	1	JGAF	
COc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(N[C@H](C)C(=O)O)c2)c(OC)c1	96908631	JGEBQZOUIYKDTM-MMQHEFTJSA-N	466.512	3.019	0	1	JGAF	
CC(C)(C)OC(=O)N1C[C@H]2CC[C@H](C1)N2c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1	101677705	BJEUXFJYQJIXBY-QZTJIDSGSA-N	474.583	3.047	0	1	JGAF	
CCCCOC(=O)CCCN1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1	103200957	QRVVDPSDHOYZBY-UHFFFAOYSA-N	453.971	3.331	0	1	JGAF	
O=C(O[C@@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@H]12)[C@H]1CCCN1C(=O)OCc1ccccc1	103256430	WCQXADJIYXVGOP-MRKXFKPJSA-N	467.518	3.082	0	1	JGAF	
CC(C)CCn1cc(-c2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COCCO3)nc2=O)cn1	143023442	RJWYVPVVMDCLSE-NRFANRHFSA-N	450.539	3.170	0	1	JGAF	
C[C@H]1C=C[C@H](C)N1C(=O)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)s1	144900937	FJPIGGDHYIHMFX-KDQYPKSJSA-N	489.561	3.001	0	1	JGAF	
CCN(CC)CCCN1C(=O)C(=O)[C@@H](C(=O)c2ccccc2)[C@H]1c1cc(OC)ccc1OC	169691382	MSZBZJMZKSQFMB-DHIUTWEWSA-N	452.551	3.387	0	1	JGAF	
CCc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC(c6ccn(C)n6)C5)c34)cnn2C)cc1	169706080	MRAFIYAYCCXWEC-UHFFFAOYSA-N	453.554	3.331	0	1	JGAF	
COCCCCN1CCN(C(=O)c2cc3c(cc2C)nc(O)c2cnn(C4CCOCC4)c23)CC1	261095934	FJRWFGAOZOXICG-UHFFFAOYSA-N	481.597	3.134	0	1	JGAF	
NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3cccc(S(N)(=O)=O)c3)cc(-c3ccccc3)n2)CC1	299821632	KCDFRJJQNQHNKQ-IRJFHVNHSA-N	494.621	3.107	0	1	JGAF	
O=C1OCC2=C1[C@]1(C(=O)Nc3ccc(I)cc31)c1c(-c3ccccc3)n[nH]c1N2	299860839	HHAQHCAOTBSSRW-NRFANRHFSA-N	496.264	3.156	0	1	JGAF	
CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccc(C#N)cc2)C1	299885687	VVIRXFXIZXVMQX-WAOWUJCRSA-N	460.582	3.368	0	1	JGAF	
COc1ccc(C[C@H]2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)cc1	1772638310	PCVSYCBVAPSXTB-CYRATLCDSA-N	461.558	3.003	0	1	JGAF	
CC1(C)C[C@H](O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@H]3[C@](C)(O)[C@H](O)CC[C@]34C)[C@H]2C1	2356578915	KTNOYXLXHIZYJH-IMKSZXMQSA-N	462.671	3.418	0	1	JGAF	
CCCN(CCOc1c(Cl)cc(O)c(SC[C@H](N)C(=O)O)c1Cl)C(=O)n1ccnc1	2356833013	IENWMYMSXABSSK-LBPRGKRZSA-N	477.370	3.159	0	1	JGAF	
CN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@H]3[C@H]2OC[C@H]3NC(=O)Nc2cccc3ccccc23)cc1	2356851450	QHPJKWSDKLREMD-YCAMKHIRSA-N	485.548	3.088	0	1	JGAF	
Cc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1	36372023	NDUWSYNOQKQGKK-UHFFFAOYSA-N	454.527	3.292	0	3	JGAF	
CC(=O)Nc1ccc(CN(C)c2c(C)nc3ccc(C(=O)NCCCn4ccnc4)cn23)cc1	61909014	LTEPRQXPLFVZAQ-UHFFFAOYSA-N	459.554	3.254	0	3	JGAF	
CCCSc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC	103042321	SOQRWDYRWJEHSQ-FIXDAVPBSA-N	460.596	3.271	0	3	JGAF	
CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)N(CCN2CCOCC2)C(=O)COC3)c1	205226775	DWAIPWWNGLAUEW-UHFFFAOYSA-N	451.567	3.031	0	3	JGAF	
O=C1NCCCCC[C@H]1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1	29129464	HQRBWHMSQAHSDN-GOSISDBHSA-N	450.944	3.318	0	1	JGAF	
O=C(CN1C[C@H](F)[C@@H](NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F	38995982	SXIYSYYSKHUTQQ-RDJZCZTQSA-N	492.935	3.082	0	1	JGAF	in-vivo
CCNCC1=Cc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC)OCO3	45283375	WWJHDHJFJFAMKK-DHIUTWEWSA-N	455.507	3.369	0	1	JGAF	
COC(=O)[C@H](Cc1c[nH]c(C(C)C)n1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C	45284684	AVLSTOCUBSUIQT-SFTDATJTSA-N	497.596	3.351	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3cccnc3SC)C2)c1	82214465	HPQNRVGJGTWDMU-ADHNFCLRSA-N	499.633	3.032	0	1	JGAF	
Cc1ccc(NC(=O)c2nccs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O	84653222	MUMXYSVNTGFAHZ-UHFFFAOYSA-N	460.563	3.155	0	1	JGAF	
COCCc1sc[n+](CCCCCn2cc(CCC[n+]3csc(CCOC)c3C)nn2)c1C	95593395	SUAFGFVABJYQBN-UHFFFAOYSA-N	493.743	3.474	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)c2ccc(F)cc2)C[C@@H]1C	95688094	VUTYONDHYAABPO-OBWXTZQISA-N	485.556	3.431	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H]1CN(C)C	95819389	FGAUMIDRFZKAFX-HKARXFIJSA-N	472.561	3.180	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1cccnc1	95867191	FOQJTLQVSZVBCB-KHCICDEESA-N	474.561	3.136	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccc1F	95900296	RQLOITHXBXVBKT-YESOXSADSA-N	468.525	3.265	0	1	JGAF	
CN1CCOc2cc(-c3cn(CC(=O)N4CCN(c5ncccn5)CC4)c(-c4ccccc4)n3)ccc21	96284528	MGFFJJLNQYUYTE-UHFFFAOYSA-N	495.587	3.185	0	1	JGAF	
CCOC(=O)N1CCC(Nc2ncc3cc(Oc4ccc(F)cc4F)c(=O)n(C)c3n2)CC1	141418579	CPDLXBDVVJCDEQ-UHFFFAOYSA-N	459.453	3.432	0	1	JGAF	
O=C(N[C@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5)c1ccc(Cl)cc1	169693002	TXKIESIEWNDVGJ-WRTQJIGLSA-N	480.992	3.408	0	1	JGAF	
O=C1C[C@@H]2NCCCNCCCCN(CCCN1)C(=O)/C=C\c1ccc(O)c(c1)Oc1ccc2cc1	195791465	WTPFXNXOCATDNF-XWBWXGSQSA-N	492.620	3.341	0	1	JGAF	
Cn1ccc([C@H](NC(=O)N2CCc3cnc(NC4CCOCC4)nc3C2)c2ccc(Cl)c(F)c2)n1	202118537	LOFLMBWXUBQFHW-JOCHJYFZSA-N	499.978	3.451	0	1	JGAF	
CN1CC[C@H](n2cc(Nc3ncc(Cl)c(CCc4ccccc4C4(C(N)=O)CC4)n3)cn2)C1	211091901	IZRLUPFLGZEWCW-SFHVURJKSA-N	465.989	3.249	0	1	JGAF	
CCC(=O)[C@@](C)(O)/C=C/C[C@@H](C)/C=C/[C@@H]1OC(=O)C[C@H](O)CC[C@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C	238781510	FBTALAWSSYIJIO-SBFMSNHRSA-N	494.625	3.187	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O	299879136	KHDMABCXGMKWKC-MOUTVQLLSA-N	472.626	3.224	0	1	JGAF	
CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(-n5cnnn5)cc4[nH]2)cn3C2CC2)CC1	587172691	KFIMNMCHGSLOHL-UHFFFAOYSA-N	499.554	3.136	0	1	JGAF	
CCOC(=O)/C=C1/SCC(=O)N1C[C@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587453056	PAIQVUCAUSPDBA-NPCPNAEZSA-N	465.527	3.318	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1	587841198	QNSLRAXHECFAGQ-LHSJRXKWSA-N	483.403	3.407	0	1	JGAF	
CC1(C)Oc2c(O)cccc2[C@H]2OC[C@@]3(C[C@@H]21)CN(CC(=O)Nc1ccccc1C(=O)O)CCO3	618017046	WKBDELKLDYGTFU-QCIUDXLNSA-N	482.533	3.049	0	1	JGAF	
CC(=O)Oc1ccc([C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1OC(C)=O	963150210	QVEHIHCPUCOLPX-YJBOKZPZSA-N	476.507	3.330	0	1	JGAF	
CS(=O)(=O)C[C@@]1(c2ccc(Cl)c(Cl)c2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963229820	QCSDTZXIJDWBSG-CTNGQTDRSA-N	465.358	3.429	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2C[C@H](O)[C@@H](CO)C2)c(-c2cncc(F)c2)c1	1772650612	YSKFKFVLGKKZSR-QRWLVFNGSA-N	492.429	3.223	0	1	JGAF	
O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccc(CCC(=O)N2CC[C@@H](O)[C@H](O)C2)cc1	1857647075	BSGGUMFZPKFNDC-VLDKBELZSA-N	462.468	3.244	0	1	JGAF	
CC1=C[C@H](CNS(=O)(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN(C)C	2356765523	YCOJXYVBGLIIIU-JQVVWYNYSA-N	453.624	3.027	0	1	JGAF	
Cn1cc(CN2C(=S)N(CC3CCCCC3)[C@H]3[C@H]2[C@@H]2OC(=O)[C@@H]3C[C@H]2O)c2ccccc21	2356849612	PXGDHHMFCUSMRW-FUBOCBINSA-N	453.608	3.205	0	1	JGAF	
CN(CCc1ccccn1)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(N(C)C)cc1	2356860085	UBLHQCATTFWMAF-BKSPAHHJSA-N	466.699	3.319	0	1	JGAF	
COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(F)cc3)c(OC)c1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12	36386476	FQORIPNRXDQMFI-BILGYAHESA-N	466.509	3.185	0	3	JGAF	
COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(C[C@H]3CCCO3)CC(=O)N12	36389059	ZLJDIGWBLRTQQG-AOKXXDQWSA-N	462.546	3.151	0	3	JGAF	
O=C1CCc2cc(S(=O)(=O)N[C@H](C(=O)Nc3ccccc3F)c3ccccc3)ccc2N1	9610560	RCJSVXIWOVSOMD-QFIPXVFZSA-N	453.495	3.369	0	1	JGAF	
COc1cc(C[C@@H](COC(C)=O)[C@H](COC(C)=O)Cc2ccc3c(c2)OCO3)cc(OC)c1O	15272010	MUMXMGJVVACIFK-PMACEKPBSA-N	474.506	3.282	0	1	JGAF	biogenic
C[C@H](Cc1ccc(Oc2ccc(C(=O)O)cc2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)n(C)c12	40753368	ONGJGHFSEDHHMJ-XLIONFOSSA-N	491.544	3.318	0	1	JGAF	
CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3cc(F)cc(F)c3)[C@H](O)CC[C@H]2[C@]1(C)CO	43553754	TZSUBIUJQNCLNU-KHODRUNXSA-N	482.568	3.272	0	1	JGAF	biogenic
CCOC(=O)C1=C(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)Nc2ccccc2N=C1CC	84459832	MRLGOCZYOZBYIC-HOTGVXAUSA-N	466.538	3.051	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@@H](C)c3ccccc3)[C@H]2N1Cc1ccncc1	95879911	WGTFUAVTYBCKIS-HJUOWGLYSA-N	484.600	3.318	0	1	JGAF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1	95899895	NPRVABSOPWFRJO-MWGWWEMPSA-N	480.561	3.135	0	1	JGAF	
CC(C)OC(=O)[C@H]1[C@@H](OC(=O)c2ccc(I)cc2)C[C@H]2CC[C@H]1N2C	100805852	JATPTUHWDHERKN-WCXIOVBPSA-N	457.308	3.251	0	1	JGAF	
Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4I)C[C@H]3C2)n1	116822736	IDLZVVLIGWMOOK-OKILXGFUSA-N	466.298	3.046	0	1	JGAF	
CC(C)c1ccccc1NC(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21	118758896	SDWXGCLOPZJNHT-UHFFFAOYSA-N	460.542	3.070	0	1	JGAF	
Cc1cc(C)c(CNC(=O)c2cc(Br)cc(N(C)C3CCNCC3)c2C)c(=O)[nH]1	203553187	ZYSYFQGXBVUWPU-UHFFFAOYSA-N	461.404	3.181	0	1	JGAF	
N=C(N)c1ccc(Oc2ccc(C(=O)N[C@H]3CC[C@H](N)CC3)c(Oc3ccc(C(=N)N)cc3)n2)cc1	261126386	KGURYHSVQMMONJ-IYARVYRRSA-N	487.564	3.234	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)cc1	299884030	SJVHYROVFYTNJN-CZTZKLFOSA-N	499.955	3.191	0	1	JGAF	
O=C(c1ccccc1-c1ncccn1)N1C[C@H]2CC[C@H]1[C@H](N=c1cnc(C(F)(F)F)c[nH]1)C2	473088013	NFCVBPAPRRTXCA-QGTPRVQTSA-N	454.456	3.480	0	1	JGAF	
CNS(=O)(=O)c1cc(-c2nc3c(F)c(Nc4ccccc4)c(C(=O)OC)cc3[nH]2)n(C)c1	586947221	KIGVEQGYWSMRCZ-UHFFFAOYSA-N	457.487	3.146	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(-c3nc(Br)nn3C)c(=O)c3ccccc23)c(O)c1	587665829	RVPSGNGGOWQCTM-UHFFFAOYSA-N	469.343	3.496	0	1	JGAF	
N=C1NC(=N)N(Cc2cn(CCCCCOc3ccc4oc(=O)ccc4c3)nn2)C2(CCCCC2)N1	1857537575	AQEKFQDSZJVVCW-UHFFFAOYSA-N	492.584	3.159	0	1	JGAF	
OC[C@@H]1[C@H](O)C[C@H](NCc2ccc(F)c(F)c2)[C@@H]1Cc1ccnc(COc2ccccc2)n1	2356289237	RUYHVDPIWCSEBY-CDPNLFKUSA-N	455.505	3.024	0	1	JGAF	
CC(=CC=C[C@H](C)CC(C)(C)[C@@H]1O[C@H](C)[C@H](O)[C@@H]1C)[C@@H]1O[C@H](CC(=O)O)C[C@H](O)[C@]1(C)O	2356803734	XJFIRHCAKJOGKG-ZNYUEVRGSA-N	454.604	3.070	0	1	JGAF	
C[C@]1(C(=O)NS(=O)(=O)c2cccs2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1	61895868	HDYYUCANWHDFJB-LJQANCHMSA-N	452.985	3.319	0	3	JGAF	
O=C(N1CCC(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	1904308	UCKMCTKEVCNHQP-UHFFFAOYSA-N	493.427	3.150	0	1	JGAF	
CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCN2CCOCC2)cc1	4152005	ZJUMICLPAYBYID-ILBGXUMGSA-N	467.566	3.024	0	1	JGAF	
CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H](N)Cc1ccc(O)cc1	13523917	XMQBJNPBIUOLQP-OTBYNZDMSA-N	453.627	3.408	0	1	JGAF	
C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3cccc4ccccc34)[C@H]12	13527871	CWALSWVAFKKYSV-YMPRXVIZSA-N	474.561	3.221	0	1	JGAF	
N=C(N)c1cccc(NC(=O)c2ccc3c(c2)CN(CCc2ccccc2)C(=O)[C@H](CC(=O)O)N3)c1	13558908	ACRAUDAJHFBUBH-QHCPKHFHSA-N	485.544	3.063	0	1	JGAF	
O=S(=O)(NCC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1	13802591	APHNHZGDIUOAHB-UHFFFAOYSA-N	478.622	3.372	0	1	JGAF	
CC1(C)CCc2cc3c(C(F)(F)F)cc(N(S(C)(=O)=O)S(C)(=O)=O)nc3cc2N1	27423542	HJTGBKGTMOOPIW-UHFFFAOYSA-N	451.492	3.116	0	1	JGAF	
CC1(C)Oc2ccc(C(=O)NCCc3ccccc3)cc2[C@@H](NS(=O)(=O)c2ccccc2)[C@@H]1O	28706614	MVURCXHVWSHYQY-RPWUZVMVSA-N	480.586	3.211	0	1	JGAF	
N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H]1CCc2ccccc21	29391443	SEFXLRXUTBGZIN-JWQCQUIFSA-N	483.616	3.370	0	1	JGAF	
CC(=O)O[C@@H]1c2oc(cc2C)[C@H]2O[C@]2(C)C[C@H]2C=C(C(=O)O2)[C@H](OC(C)=O)C[C@H]1[C@@]1(C)CO1	31901125	ZKPQWDXTJKFKDU-PFAIKZLBSA-N	460.479	3.005	0	1	JGAF	
Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@@H]1CO	95675730	HMAQNEDPCLDOSX-JCGIZDLHSA-N	483.352	3.111	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(F)cc2)Oc2ncc(-c3cncnc3)cc2C1=O	95700546	NIPHEDWMGMRCQW-NXMSCROESA-N	479.556	3.030	0	1	JGAF	
COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)CC2CC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1	95702171	YGSBMQMRHFHTDU-MPCDZSKCSA-N	488.650	3.473	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1	95703077	XEVVMKRQKRWBDJ-XLNZFTOWSA-N	480.609	3.402	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)C(=O)C1CCC1	95732312	BTFHKXNDUYKHCV-YGKZAACZSA-N	469.557	3.366	0	1	JGAF	
C[C@H](NC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)c1ccccc1	95901674	ISBRQPNQXSURAN-AKGJGXJDSA-N	494.588	3.314	0	1	JGAF	
COC(=O)[C@@H]1[C@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CC(OC)OC	100761574	CNNOGXRSIJEFTP-KYHPRHEASA-N	459.324	3.020	0	1	JGAF	
COc1ncc2cc(C(=O)Nc3cc(C(=O)NCc4ccccc4)ccc3Cl)c(=O)[nH]c2n1	103250297	FRILKPCZRSAZON-UHFFFAOYSA-N	463.881	3.162	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CC(C)(C)C2)C3)c1	114194816	BGDPWRNLGPWWNO-RPBOFIJWSA-N	494.661	3.370	0	1	JGAF	
C[C@H](Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1cc(Cl)ccc1F	145506102	NJJIFTBJMGOWPK-KCUAXXGYSA-N	455.881	3.450	0	1	JGAF	
O=C(N[C@H](CO)c1ccc(Cl)c(Cl)c1)N1CCc2cnc(NC3CCOCC3)nc2C1	169326247	KPLDUFFSXVTMOF-LJQANCHMSA-N	466.369	3.176	0	1	JGAF	
CC(C)c1cc(CNc2nc(NCCN3CCN(C)CC3)cc(Nc3cc(C(C)C)[nH]n3)n2)on1	203003920	CHIBRYDEABQTTM-UHFFFAOYSA-N	482.637	3.450	0	1	JGAF	
O=c1nc(OC[C@H]2COc3ccccc3O2)cc2n1CCc1cc(OC[C@H]3CCCO3)ccc1-2	209698321	FQPSTUOCRVNDAG-WOJBJXKFSA-N	462.502	3.243	0	1	JGAF	
CO[C@@]1(C)CNCCN(c2cccc(-n3ncc4cnc(-c5cnn(CC(F)(F)F)c5)cc43)n2)C1	211024479	NUMGAHMZNWRORP-QFIPXVFZSA-N	486.502	3.056	0	1	JGAF	
CN(c1ccc([S@](C)=O)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc([S@](C)=O)cc2)c1	220625028	UFMFHWBBOLOOCV-CONSDPRKSA-N	490.628	3.239	0	1	JGAF	
CC(C)C[C@]1(C(=O)O)N[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21	299874224	BANSTYDAZSQOBZ-KCESLBEFSA-N	455.442	3.054	0	1	JGAF	
CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	586938619	WWJINEXIYHCCHY-SFHVURJKSA-N	496.680	3.203	0	1	JGAF	
CCn1c(SCC2=C[C@@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C(=O)CO2)nc2ccccc2c1=O	587451000	HUCNWFSFXIOOIU-DWXRJYCRSA-N	490.537	3.187	0	1	JGAF	
COc1cc2c(cc1OC)[C@]1(C=CN(C)C=C1C(N)=O)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2	962669290	CWPBQWZPDJYLTE-DEOSSOPVSA-N	487.478	3.445	0	1	JGAF	
CCOC(=O)C(=O)[C@H]1CCC[C@@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1	963452888	ZYCMWPNWYYIIOH-NUANOYTQSA-N	474.513	3.447	0	1	JGAF	
O[C@@H](CNc1cc(-c2ccc3ncn([C@H]4CCNC4)c3c2)ccn1)CN1CCc2ccccc2C1	1772603219	IFWUTOHKQIYDAE-DQEYMECFSA-N	468.605	3.464	0	1	JGAF	
Cc1ccccc1[C@H]1CN(C)C[C@H]1NC(=O)N1CCc2[nH]nc(-c3ccc4c(c3)CCO4)c2C1	1772607133	ORSMWQIMBQWFDB-ZJSXRUAMSA-N	457.578	3.486	0	1	JGAF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC(=O)[C@@]5(O)C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356479635	XRTVQZVQFIZUBV-HJVSOFKMSA-N	462.627	3.059	0	1	JGAF	
COC(=O)C(C(=O)OC)[C@@H]1O[C@]23CN(S(=O)(=O)c4ccc(C)cc4)C=C[C@@]2(C)[C@@H]3c2ccccc21	36381755	UZUNWSDRIZYWFI-HRHCJDDBSA-N	497.569	3.089	0	3	JGAF	
CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1	4077438	RJUYIGFHPGSREW-URVUXULASA-N	472.948	3.422	0	1	JGAF	
O=C(/C=C/c1ccc(O)cc1)NC[C@H]1CN(c2ccc(C3CCS(=O)CC3)c(F)c2)C(=O)O1	11524768	KCEDBAKTNVHBRV-VIRPOZCZSA-N	472.538	3.312	0	1	JGAF	
C/C(=C1\CC(=O)N(c2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O)c1cccc(C(=N)NO)c1	13487195	MNSICEQAXWFLFW-QNGOZBTKSA-N	490.541	3.042	0	1	JGAF	
C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1)N(C)C	13581852	PMBQJHSGBORKGP-CTZQYXLCSA-N	482.669	3.186	0	1	JGAF	
COc1ccc(C[C@@H](CO)Nc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1	28893686	YMNYMZKUEWAODC-SFHVURJKSA-N	470.533	3.436	0	1	JGAF	
O=C(Cc1cccc(OCCN2CCNCC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1	34662476	OOJQKVSIHCGTSV-UHFFFAOYSA-N	462.579	3.152	0	1	JGAF	
O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(Cl)c1)c1cnc2ccccc2c1	64415778	MVKMHBXENCIAGV-UHFFFAOYSA-N	463.969	3.047	0	1	JGAF	
Cc1cc(Nc2nc(N3CCN(C(=O)Cc4ccc(Cl)cc4)CC3)nn3cccc23)n[nH]1	66099178	PEWNLAZCWLHUMS-UHFFFAOYSA-N	450.934	3.049	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)C(=O)C1CCC1	95701228	KVAMXDDXXUCBEG-QQMNAOGKSA-N	469.557	3.366	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95714025	IKVULUNCDIOLOS-KNKIVDTISA-N	486.634	3.189	0	1	JGAF	
CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccccc4Cl)cc3C(=O)N2C)O1	95888908	UHDLLTHCROIAGO-VMRPVKRXSA-N	471.941	3.109	0	1	JGAF	
CN1CCN(c2ccc(Nc3nc4c(-c5ccccc5S(C)(=O)=O)cccn4n3)cc2)CC1	142947806	QQDGXNFUAFBWBS-UHFFFAOYSA-N	462.579	3.295	0	1	JGAF	
CCOC(=O)/C=C1\[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	169359977	STJKPKXVKRLZAP-WYIYPUOHSA-N	471.517	3.117	0	1	JGAF	
C[C@@H]1COCCN1c1nc(N2CCC23CCOCC3)nc2nc(-c3cccc4[nH]ccc34)[nH]c12	207231526	VSPAGGIRGBHZRV-MRXNPFEDSA-N	459.554	3.486	0	1	JGAF	
CN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc5c(c4)C(=O)CC5)o3)cc2Cl)CS1(=O)=O	208956971	YLFTYITZAISXSL-FQEVSTJZSA-N	491.982	3.053	0	1	JGAF	
CC(C)N1CCCN(C[C@](C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O	223909401	PUBJUFBGVSMILN-QFIPXVFZSA-N	451.539	3.485	0	1	JGAF	
CC(=O)O[C@H]1C/C=C(\C)C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3C(C)(C)OC(C)=O)[C@]1(C)O	238782318	KQQHVEXNRNICRI-FGURCDAMSA-N	478.582	3.259	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)C1	299877825	HYIHSARLSRIGFM-MCJPXMOYSA-N	456.583	3.235	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@H](C)CC)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	299883401	RHFVXLYHUILOIK-XNFNUYLZSA-N	485.021	3.280	0	1	JGAF	
CCN(CC)C(=O)[C@@H]1CCCN(c2nc(NC[C@H]3CCCO3)c3cc(OC)c(OC)cc3n2)C1	299883595	RPGKEFGCAUCYJH-QZTJIDSGSA-N	471.602	3.323	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3c(O)nc(S)nc3[nH]2)CC1	586926637	SETIROLGFVTQTO-UHFFFAOYSA-N	491.595	3.187	0	1	JGAF	
N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1	586977865	JVQYDUACOAWKNZ-NSHDSACASA-N	491.161	3.283	0	1	JGAF	
COc1cc(N)c(I)cc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	587179075	PIBYBPODXKDLRR-UHFFFAOYSA-N	488.289	3.485	0	1	JGAF	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2c(I)cnc(Cl)c2[nH]1	587230875	JHOKPVNVTSZXOW-ZJUUUORDSA-N	462.719	3.252	0	1	JGAF	
C[C@]1([C@@H]2C(=O)c3cccc4c3N(CCC4)C2=O)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21	962626146	DXEGWHVPJHGDBS-IXFSTUDKSA-N	474.435	3.191	0	1	JGAF	
CCn1cc(I)c([C@]2(C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)n1	962970405	GVHDIOPPTMHIHQ-MEDUHNTESA-N	481.668	3.302	0	1	JGAF	
O=C(NC[C@@](O)(c1ccccc1)C(F)(F)F)[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1	1772609761	HRHHWOWEPUBVMN-DOQJBMMISA-N	472.471	3.446	0	1	JGAF	
CC(=O)Nc1ccc2c(=O)n([C@H](C)C3(O)CCN(C(=O)C[C@H](C)c4ccccc4)CC3)cnc2c1	1857631484	WVVSFCHHEAFRFE-RBUKOAKNSA-N	476.577	3.463	0	1	JGAF	
CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(COc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(C)C	1857646167	ABUATJUYOFRPHD-NRFANRHFSA-N	482.512	3.149	0	1	JGAF	
CCOC(=O)CC[C@]1(C)[C@H](C(C)(C)O)[C@H](O)C[C@@]2(C)Oc3c(C)c4c(c(OC)c3C[C@H]12)C(=O)OC4	2356789931	DWQVPHNYCYVOIZ-TWBUCLBJSA-N	490.593	3.485	0	1	JGAF	
CC(=O)O[C@@H]1c2c3c(cc(O)c2C(=O)O[C@@H]1C)O[C@]1(C)[C@H](O)C[C@@H]2C(C)(C)[C@H](O)C=C[C@]2(C)[C@H]1C3	2356808316	YQSYDWPHSVDPCZ-DRWQUFPQSA-N	486.561	3.209	0	1	JGAF	
COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(C(C)=O)cc3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12	102852089	BZYSEHZNUAKZQG-TZKYFUQOSA-N	460.530	3.240	0	3	JGAF	
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N[C@H]3CCCC[C@@H]3C)c21	4757940	FXLBZTDGRJAOMO-GUYCJALGSA-N	471.417	3.217	0	1	JGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)/C=C/c4ccc(OC)cc4)CC3)cc21	13178782	NWBIPYBZAXWQDH-RMKNXTFCSA-N	479.508	3.229	0	1	JGAF	
CC1(C)c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(N(C(=O)c3ccco3)C(=O)c3ccco3)CC(=O)N21	16040764	KXXAVKDEFAHWTF-GOSISDBHSA-N	486.484	3.082	0	1	JGAF	biogenic
COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3c(NS(=O)(=O)c3cccc(F)c3)ccc2=O)cc1	25435742	JXNTWZXAPVLYLO-AEFFLSMTSA-N	497.548	3.056	0	1	JGAF	biogenic
CCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN	27646015	RMPOMJNWSMWXRV-XMMPIXPASA-N	462.679	3.395	0	1	JGAF	
CCOC(=O)N1CCN(c2c(C(=O)N(CC)CC)c3nnc(C(C)C)n3c3ncccc23)CC1	40866097	ZLJSLRWGTRITIX-UHFFFAOYSA-N	467.574	3.161	0	1	JGAF	
C=CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3cc(F)cc(F)c3)[C@H](O)CC[C@@H]2[C@]1(C)CO	43553775	SYGRVAJRQKKPJC-QBBKPINJSA-N	494.579	3.438	0	1	JGAF	biogenic
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)O[C@@H](C)C(F)(F)F)CC[C@@H](N[C@@H]2CCOC[C@@H]2F)C1	66073726	AYBACIIUMAZHGP-WCSOGJTKSA-N	493.542	3.270	0	1	JGAF	
CC(=O)Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)C[C@H](Cc1ccccc1)N2	82205619	REMXKAGBIZZQGV-INIZCTEOSA-N	459.333	3.360	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CC1CCOCC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95687148	RCCAWNPKHJWALP-IECBHUPTSA-N	475.630	3.268	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)OC[C@@H](C)NC[C@H](C)[C@@H](OC)CN(C)C3=O)cc1	95688454	AVBHYNTVSDLUSA-MFEFFIJZSA-N	470.570	3.433	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)c1cccnc1	95699676	CBQGBXGYJCZTAO-IXFSTUDKSA-N	464.566	3.036	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95731676	OSFPASGWEYOZJM-GSHUGGBRSA-N	472.561	3.159	0	1	JGAF	
O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(Cc2cccc(OCCO)c2)CC1	95797630	ROJWBUCWWMLNKZ-UHFFFAOYSA-N	452.576	3.231	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(=O)(=O)c1ccc(C)cc1)CC31CCN(C)CC1	95867762	SVRMGLGOVLSVPJ-HSZRJFAPSA-N	483.634	3.197	0	1	JGAF	
CNC(=O)Nc1ccc(OC)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2	103235598	PEKMYBIYUNFRSY-SFHVURJKSA-N	475.973	3.309	0	1	JGAF	
CNC1=NC(=O)[C@H]([C@@H](C)c2cn(C(=O)OCC(C)(C)N3CCOCC3)c3ccccc23)S1	169320523	KRWIBQZUPLCLCL-KXBFYZLASA-N	458.584	3.058	0	1	JGAF	
NC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2OCc2ccccc2)CC1	218681527	YMMQCIOYDSVEKE-FQEVSTJZSA-N	472.515	3.479	0	1	JGAF	
Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)SC3CC3)CC2)c1F	299827624	GSUTYUFKAGTCBT-UHFFFAOYSA-N	482.559	3.374	0	1	JGAF	
NC(=O)CN1Cc2cc(-c3cccc([C@H](O)CO)n3)ccc2Oc2ccc(C(F)(F)F)cc21	473122774	JWEWFBLIDVBDDL-LJQANCHMSA-N	459.424	3.391	0	1	JGAF	
COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(NS(C)(=O)=O)cc4)nc3c2)cc1	586950479	IDDGXFFISGHSRB-UHFFFAOYSA-N	472.548	3.411	0	1	JGAF	
COc1cc2c3c(c1)O[C@]1([C@@H](C2)C3=O)[C@@H]2OC(C)(C)O[C@@H]2CO[C@]12CN(c1ccc(C)cc1)C(=O)O2	587444878	RNEXHKJWLBXZHF-YGRXADAJSA-N	493.512	3.393	0	1	JGAF	
Cn1cc(I)c(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)n1	587657926	DSUYAOYZMYDNCN-UHFFFAOYSA-N	474.233	3.229	0	1	JGAF	
CCOC(=O)[C@@H]1CC(=O)[C@H](C(=O)C2CC2)[C@]2(C1)N[C@@H](C)Cc1cc(Br)c(F)cc12	587792659	BRFIRQCCNROAGS-OOSMZDEMSA-N	466.347	3.455	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C\C(=O)O)(c2ccc3c(c2)NC(=O)CO3)N1	587799767	XYTPVECSXSVTOP-YSHNCJLVSA-N	461.287	3.338	0	1	JGAF	
Nc1ncc(-c2cc(N3CC(N4CCCCC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F	653763532	MQQXQFTUPVMKEE-UHFFFAOYSA-N	481.498	3.242	0	1	JGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3c(C(F)(F)F)ccc(Br)c3F)N2C(=O)[C@@H]2CCCN12	963209433	WVABIZYJTJYHCD-MQIPJXDCSA-N	487.251	3.177	0	1	JGAF	
Cc1ccc(S(=O)(=O)C[C@@]2(c3ccccc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1	963547927	CCWJTMDPSHOEFK-DHLKQENFSA-N	451.544	3.325	0	1	JGAF	
CC(C)(C)[C@@H](NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccccc2)cs1	1772594099	IXDRDGNCJUSGBV-PMACEKPBSA-N	499.637	3.196	0	1	JGAF	
CCc1cnc(N2CCC(n3nnc4cc(-c5ccc(S(C)(=O)=O)c(F)c5)ncc43)CC2)nc1	1772612954	GSSGWQUXZAMFHQ-UHFFFAOYSA-N	481.557	3.230	0	1	JGAF	
C[C@@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2cccc(C(F)(F)F)c2)no1	1772641710	MNEAZYGMJQUBOF-GYSYKLTISA-N	464.404	3.425	0	1	JGAF	
Cc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cnn1-c1nc(=O)c2ccc(F)n2[nH]1	1857608281	IGCZDRWLFVBIKH-UHFFFAOYSA-N	477.525	3.285	0	1	JGAF	
CC=C1CN2[C@H](C(=O)O)Cc3c([nH]c4ccccc34)[C@]2(C)C[C@@]1(C)[C@H](COC(C)=O)C(=O)OC	2356511639	GNJQKYXSIVCTTN-CZOQGKOKSA-N	468.550	3.403	0	1	JGAF	
C[C@@H]1C[C@H](O)[C@H]([C@H](C)[C@@H]2CC=C3[C@@H]4CC(=O)[C@@H]5C[C@H](O)CC[C@]5(C)[C@@H]4C[C@H]3[C@]2(C)O)N(C)C1	2356645758	CVNABROKRBTXMA-NQQPVVQGSA-N	459.671	3.413	0	1	JGAF	
C[C@H](CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)C[C@H](O)[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O	2356813421	CGPYXOCZBMZIIR-RZZZRWQGSA-N	466.659	3.446	0	1	JGAF	
COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1	36388492	RDTNAZYISXQOPE-KBXCAEBGSA-N	454.445	3.325	0	3	JGAF	
COCCN(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)[C@@H](C)C(N)=O	34800015	HUJDKQUEMHEAKI-ZDUSSCGKSA-N	461.925	3.497	0	1	JGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H]3CCC[C@H](N4CCOC4=O)C3)cc2)cc1	34801739	HVGJVSYGPSRPHL-CNNODRBYSA-N	488.562	3.105	0	1	JGAF	
NS(=O)(=O)c1cc(S(=O)(=O)O)c(N(Cc2ccccc2)Cc2ccccc2)cc1Cl	40505094	NXKHULYAKDMRKU-UHFFFAOYSA-N	466.968	3.441	0	1	JGAF	
CNc1nc(C)c(-c2ccnc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)n2)s1	43101526	NNMRZPOMVQNXMS-UHFFFAOYSA-N	460.585	3.023	0	1	JGAF	
CC(C)S(=O)(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1	72176160	MJESZWYCAZTPRJ-UHFFFAOYSA-N	482.610	3.231	0	1	JGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C	82236374	ZXHHUKLVQYEHKT-CPJSRVTESA-N	494.636	3.410	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CCC1)C[C@H](C)[C@H](OC)CN(C)C2=O	95679273	GGELQNATMVVRDT-YZZKKUAISA-N	488.629	3.351	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@@H](C)N(C)C[C@H]1C	95688920	VNWCVAVKLIIMGX-KHCICDEESA-N	489.638	3.232	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)c2ccccn2)C[C@H]1C	95692284	ICZJHRYDJKYLQD-GGUMNFRJSA-N	494.592	3.077	0	1	JGAF	
CCCC(=O)N1CC2(CCN(C(=O)NC(C)C)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO	95865214	CMVQZABHXBKUIH-FQEVSTJZSA-N	456.587	3.304	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1cccc(F)c1)CC31CN(CC2CC2)C1	95868857	YUKWCFKXXXFVNC-QHCPKHFHSA-N	463.553	3.479	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccc(F)c1	95900833	OGUMJARTEHRGNP-YXOQKGKWSA-N	491.519	3.174	0	1	JGAF	
COC(=O)c1c(CNC(=O)c2ccc(C(N)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1	96170209	WEWXSPIMUVXRGA-UHFFFAOYSA-N	489.915	3.460	0	1	JGAF	
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)N2C[C@@H]3CNC[C@@H](C2)O3)ccc1Cl	101155093	AVAIOUHGLVMSNA-RSSQOODJSA-N	458.002	3.099	0	1	JGAF	
NC(=O)c1ccc(C(=O)NC2C[C@H]3CC[C@H](C2)N3c2ccc(C(=O)NCc3ccccc3)cn2)cc1	103025677	NMYIKLQFHXOKCW-DNQXCXABSA-N	483.572	3.040	0	1	JGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(Cc3cccc(C#N)c3)CC2)C1	118804239	FYAIMVZLZTXMKX-UHFFFAOYSA-N	477.576	3.282	0	1	JGAF	
O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2cccc(N3CCCS3(=O)=O)c2)no1	144529679	GMQHBPYCZMYMKF-OAQYLSRUSA-N	482.562	3.409	0	1	JGAF	
CC(C)NC[C@@H](O)COc1ccc(NC(=O)c2cccc(I)c2)cc1	196376310	IPFASUJHDPUSAO-QGZVFWFLSA-N	454.308	3.281	0	1	JGAF	
Cn1cc(-c2cc3c(-c4ccc(Br)c(N5CCC(N)CC5)n4)n[nH]c3cn2)cn1	205253690	YVACBLRXIPFIHT-UHFFFAOYSA-N	453.348	3.110	0	1	JGAF	
COc1ccc(COC(=O)C2=C(CNC(=O)c3ccccc3)NC(=O)N[C@@H]2c2ccccc2)cc1	205385732	YGFNDLJLKIQSOO-XMMPIXPASA-N	471.513	3.477	0	1	JGAF	
COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc(C)c5c(c4)OCCO5)CC3)c2n1	206807559	UZWYHNFGAGBPDD-QFIPXVFZSA-N	464.566	3.006	0	1	JGAF	
COC(=O)c1cc(-c2cnn(C)c2)c2ccc(CN3CCO[C@@H](C(F)(F)F)C3)c(F)c2n1	221622970	PDVVFJANSCEBDP-QGZVFWFLSA-N	452.408	3.324	0	1	JGAF	
CC[C@H]1C2=C3[C@H](CC[C@H]4[C@H](OC)OC[C@](C)([C@@H]34)N(C(=O)OC(C)(C)C)C2)[C@H](CO)[C@H]1CO	253966598	CUOPYDNUVVZISO-DTXYEPAVSA-N	451.604	3.194	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C4CCOCC4)ncc3F)C2)cc1	261186344	XOQFHJDHNVYATG-HRAATJIYSA-N	457.550	3.086	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1	299877227	GXMVNNBAGJHROS-KDCMLBLFSA-N	471.598	3.265	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CN4CCC[C@@H]4CO3)c(=O)c3ccccc23)c(O)c1	587666412	AVNCLPLXPDGOOP-WZONZLPQSA-N	462.550	3.119	0	1	JGAF	
O=C(N[C@@H]1C[C@]2(N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c2cc3c(cc21)OCO3)C(F)(F)F	962761149	GPLWSWQLIVAHHB-BXTJHSDWSA-N	486.368	3.428	0	1	JGAF	
COc1ccccc1CNC(=O)c1cc([C@@]2(C)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c[nH]1	963219136	CTYXCODINDXJML-YIXXDRMTSA-N	470.529	3.364	0	1	JGAF	
C/C=C(\C)C(=O)OCC1=C2C(=C[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2OC(=O)/C(C)=C/C)OC1=O	1857627394	SXWMMXLLUPPRDM-VFZLUVBPSA-N	460.523	3.409	0	1	JGAF	
O=C(O)CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1	1857656240	ZLIBPKMQOZZMJO-IBGZPJMESA-N	457.552	3.482	0	1	JGAF	
COc1ccc([C@@H](C(=O)Nc2ccc([Si](C)(C)C)cc2)N(C)C(=O)c2cc(O)no2)cc1	1857758610	RQLIWGALGGOPGM-NRFANRHFSA-N	453.571	3.386	0	1	JGAF	
CC(=O)O[C@@H]1c2c3c(cc(O)c2C(=O)O[C@@H]1C)O[C@@]1(C)[C@@H](C3)[C@@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C[C@H]1O	2356340057	GNZDUESCQVZNII-RMMKHGHQSA-N	488.577	3.433	0	1	JGAF	
COc1ccc(-n2nc(C(=O)CCCO[N+](=O)[O-])cc2-c2ccc(S(C)(=O)=O)cc2)cc1	3933451	KHRAUOJCUCLLJE-UHFFFAOYSA-N	459.480	3.123	0	1	JGAF	
O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F	4053208	PNSMHVNOVZGEBW-QWFCFKBJSA-N	474.330	3.465	0	1	JGAF	
C[C@H](CCc1ccccc1)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1	4381743	JTGYPPQIRIXXRV-JHMXWDHMSA-N	458.562	3.414	0	1	JGAF	
CCS(=O)(=O)NCc1c(C)ncc2c1CCN(C(=O)c1csc(-c3cccs3)n1)C2	11969139	MMQQGGGWFJXBFO-UHFFFAOYSA-N	462.622	3.213	0	1	JGAF	
Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@](CNC(=S)Nc5cccc(Cl)c5)(O4)[C@@H]3C2=O)cc1	15974119	VRENHHWLKYOLMR-CROMWVBPSA-N	453.951	3.448	0	1	JGAF	
COc1cc(Cl)c(Cl)cc1C[C@H]1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O	28894404	NYUDYXREZPBFKF-LBPRGKRZSA-N	491.780	3.161	0	1	JGAF	
Cc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)cc1C	29557292	MCHKHUNESRIYCD-AABGKKOBSA-N	497.558	3.321	0	1	JGAF	
CCOC(=O)[C@@H]1Oc2ccc(NC(=O)C3CCN(c4cc(F)c(F)c(F)c4)CC3)cc2NC1=O	35802245	UTBQHQURQOUGBC-HXUWFJFHSA-N	477.439	3.222	0	1	JGAF	
CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@@H](NC[C@H]2CCCO2)CC2(CCCCC2)O3)CC1	82180805	REEDHTCXSNFYSO-NOZRDPDXSA-N	484.685	3.349	0	1	JGAF	
COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)CCN3)cc1	82204586	CEYLSCGSHCVTAC-UHFFFAOYSA-N	456.502	3.036	0	1	JGAF	
CCCCNC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)CNC(=O)OCc1ccccc1	82214008	XURLIMMHTOMVKR-ZEQRLZLVSA-N	497.592	3.024	0	1	JGAF	
CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CC(C)C	82237193	QGKIORWQMSRTTP-SFTDATJTSA-N	493.048	3.012	0	1	JGAF	
Cc1c[nH]nc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12	84730715	NWPGYALSPNRUBS-UHFFFAOYSA-N	475.940	3.255	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1nccs1)CC31CCN(C(=O)C2CC2)CC1	95666404	QRFVHTBVYITQKP-HXUWFJFHSA-N	466.607	3.452	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95709952	QKEPHUDXETVGHR-JGGRACFLSA-N	490.597	3.400	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95731637	OSFPASGWEYOZJM-DRSNIGMVSA-N	472.561	3.159	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)C(=O)Nc1ccccc1	95837948	KHSSZEOFSRTVDG-NPPFBWRTSA-N	454.571	3.137	0	1	JGAF	
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(cccc3N(C)C)C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95861436	VOLWMNYWHGFNTD-PNCHPQGNSA-N	484.597	3.145	0	1	JGAF	
CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(C(=O)O)ccc21	101037180	XRTZVPYBFWMSFF-UHFFFAOYSA-N	455.492	3.012	0	1	JGAF	
COc1cc(OC)nc(N2C[C@H]3CN(C(=O)c4nc(C)sc4-c4ccccc4F)C[C@H]3C2)n1	116827857	HWURGVJSECZNLX-GASCZTMLSA-N	469.542	3.273	0	1	JGAF	
NC1=N[C@@](c2cc(Nc3nccn4c(Br)cnc34)ccc2F)(C(F)F)COC1	145338030	BJZKNBJZMFMEOE-KRWDZBQOSA-N	455.238	3.222	0	1	JGAF	
NC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)c2F)c2ccccc12	148206762	MVCCARTZIDGOAE-XIKOKIGWSA-N	460.868	3.110	0	1	JGAF	
CC(C)(C)C(=O)OC[C@@H](CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1)Cc1ccccc1	149664379	FNIOXOFORLIYQS-HXUWFJFHSA-N	491.679	3.470	0	1	JGAF	
C=c1nns/c1=c1\[nH][nH]c(=O)\c1=C/c1cn(C)c2cccc(OCc3c(F)ccc(F)c3Cl)c12	169725275	SHZQPUOQOSUSFR-CTXXSLHKSA-N	499.930	3.083	0	1	JGAF	
Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1[nH]c(C2(O)CCOCC2)nc1C#N	219057052	ZHZRUPNMBQKWLU-UHFFFAOYSA-N	467.529	3.366	0	1	JGAF	
O=C(c1cc(Cl)ccc1-n1nccn1)N1CCOC[C@H]1Cc1cc(-c2ncon2)ccc1F	222042165	GOPNUSXTFNCXKO-QGZVFWFLSA-N	468.876	3.194	0	1	JGAF	
C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(OCC(F)(F)F)c(Cl)c1	226101962	OGZGYYFXIANBIU-IGJMFERPSA-N	479.818	3.484	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O	299875450	CZGIHXSIXLCQQO-ZJSPYRCASA-N	494.632	3.276	0	1	JGAF	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccc(O)cc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccccc1	504122500	YWCNVCLVXXKACE-IMBSWCNGSA-N	478.508	3.041	0	1	JGAF	biogenic
COC(=O)N1C[C@@H]2Cc3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)C[C@H]2C[C@H]1C(=O)O	586987793	GJFGWMLEUJBISK-JMERFSKESA-N	458.470	3.408	0	1	JGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5nc(Cl)cnc5N)[nH]c4c3)cc2)CC1	587088495	XYWZOVRAXOWDMS-UHFFFAOYSA-N	476.972	3.255	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@H](c1cnc3c(c1)c(C)nn3[C@H]1CCS(=O)(=O)C1)CC2=O	587491558	LGMFYHUUGDJWOU-YCRPNKLZSA-N	455.536	3.464	0	1	JGAF	
CCn1ncc([C@@]2(CN3CCOCC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587764790	QYSRCQXDDOJFJD-QKKBWIMNSA-N	451.384	3.223	0	1	JGAF	
CC1(C)C[C@@H]([C@@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)CCO1	963700988	HGQXGTZKDCPVKA-FDTGPBLFSA-N	452.551	3.046	0	1	JGAF	
CN(c1nc(O)c(-c2nc3ccccc3s2)c(N[C@H]2CCCNC2)n1)[C@H]1CC[C@H](O)CC1	1772612383	QAGLOBFJNPGRSS-JYJNAYRXSA-N	454.600	3.363	0	1	JGAF	
CCOC(=O)C1=C(NC(=O)c2c(F)c(F)c(F)c(F)c2F)S[C@H]2CN(CC)CC[C@@H]12	1857556327	GMIRMCVTLCXTPT-BDAKNGLRSA-N	450.429	3.344	0	1	JGAF	
COc1cc([C@H]2Oc3ccc(-c4oc5cc(O)cc(O)c5c(=O)c4O)cc3O[C@H]2CO)ccc1O	2356384470	SCPXVNQGJQJUJB-GBXCKJPGSA-N	480.425	3.164	0	1	JGAF	
CC[C@@H]1OC(=O)[C@H](OC)C[C@@H]2C=C[C@H]3[C@H]4O[C@@]2(C(C)=C[C@@H]1C)[C@H]3[C@H](O)[C@H](C)[C@@H]4OC(=O)c1ccc[nH]1	2356407255	URZYTTZFJXYNJG-WUBZBNABSA-N	499.604	3.430	0	1	JGAF	
CCCCC[C@H](O)C=CC=CC=CC=C[C@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O	2356573360	KVXVULITEYDTNN-WOZUAGRISA-N	455.617	3.282	0	1	JGAF	
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCCC[C@@H]3CC)c21	2459241	QATBWONTRXXCBE-KRWDZBQOSA-N	472.449	3.291	0	3	JGAF	
C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1	13478942	YMXUAJCFZILPQJ-GBKKEXPHSA-N	452.555	3.287	0	3	JGAF	
CC(=N)N1CCC(Oc2ccc3c(c2)OCC(=O)N3Cc2cc(-c3cccc(C(=N)N)c3)no2)CC1	3964184	ACXCBNGYJVXXMN-UHFFFAOYSA-N	488.548	3.392	0	1	JGAF	
CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1	4154542	GVRQNRIJASSYRI-SFLYRZDNSA-N	465.550	3.361	0	1	JGAF	
CCN1CCC[C@@H]1Cn1c(-c2ccccc2)nc2c(N(CCOC)CCOC)nc(C)nc21	8017564	CDJHGTSUBMACEA-OAQYLSRUSA-N	452.603	3.385	0	1	JGAF	
COc1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCN(c4ccccc4OC)CC3)C2)cc1	12481532	FDNVQWRJFQEGTJ-GOTSBHOMSA-N	495.620	3.469	0	1	JGAF	biogenic
COc1cc2c(cc1O)C[C@H]1c3c(c(I)c(O)c(OC)c3-2)CCN1C	29041634	YCBIBKGMUXWRRT-LBPRGKRZSA-N	453.276	3.472	0	1	JGAF	in-vivo
O=C(CN1CC[C@H](NC(=O)c2ccccc2)C1)N[C@@H]1CCc2cc(F)ccc2[C@@H]1Cc1cccnc1	29397160	MPEMKOPWGHCHBU-DOEKTCAHSA-N	486.591	3.482	0	1	JGAF	
O=C([C@H]1CCCN1C(=O)c1nc2ccccc2n1Cc1ccccc1)N1CCN(c2ccncc2)CC1	40412253	BNFHYHIGCYLQMP-AREMUKBSSA-N	494.599	3.433	0	1	JGAF	
O[C@@](CN(Cc1cn(Cc2cccc(Cl)c2)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F	64510496	HMIJBDXGBUCLSC-DEOSSOPVSA-N	499.953	3.402	0	1	JGAF	
COc1ccc(C(=C(COC(C)=O)COC(C)=O)c2cc(OC)c(OC)c(OC)c2)cc1O	72120327	JDMYZSOEELEJEL-UHFFFAOYSA-N	460.479	3.355	0	1	JGAF	
N=C(N)NCCCCNc1nc(NCCc2ccc(F)cc2)nc(NCCc2ccc(F)cc2)n1	73198660	JTHOAGCTIOJIDK-UHFFFAOYSA-N	483.571	3.134	0	1	JGAF	
CN(C)CCOCCOC(=O)CNC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	82072347	HPJXHZRYRDFSGF-UHFFFAOYSA-N	497.392	3.230	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(N)=O)cs2)c1	82084588	MWPAHSDCLZPKIQ-GOSISDBHSA-N	457.577	3.344	0	1	JGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CC(C)C	82165225	MOURSLGBKKESCD-GOTSBHOMSA-N	486.657	3.120	0	1	JGAF	
CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CC1CCCC1)[C@@H](C)CO2	95690195	CQIKJOZGEFZHGH-AXHZCLLHSA-N	495.686	3.444	0	1	JGAF	
O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]2N1Cc1nccs1)N1CCCCC1	95879165	KGRGKGOMBCXXBX-MYSJAJEPSA-N	480.634	3.048	0	1	JGAF	
Cc1nnc(C)n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)[C@@H]1CCOC1)c1cccc(F)c1	101330424	BWYQRSQZYRIDBK-AZKGINQHSA-N	455.578	3.486	0	1	JGAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4N(CCO)S(C)(=O)=O)no2)cc1C#N	117393350	JGKFRWYSHPTJGI-OAQYLSRUSA-N	482.562	3.304	0	1	JGAF	
C[C@H](CCC[C@](C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O	118924746	WLAXYIXLDQTVJE-KMWZDVTMSA-N	452.676	3.498	0	1	JGAF	
Cc1cnn(C)c1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1	144844626	INVRSYCADICXRH-LJQANCHMSA-N	454.893	3.465	0	1	JGAF	
C[C@@H]1CN(Cc2n[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1ccc(C(F)(F)F)cn1	148695472	AYKWHCYPQFLJIV-CYBMUJFWSA-N	473.459	3.198	0	1	JGAF	
CC1(C)OC(=O)C=C[C@]12C[C@H]([C@]1(C)C=CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@@]413)O[C@]2(C)O	238748366	QUVIWKJKPJIMON-UMGSYFEFSA-N	470.518	3.363	0	1	JGAF	
C1=NCCNCCNCCN=Cc2ccc(cc2)OCc2cccc(n2)COc2ccc1cc2	254224138	NRZMZBQZJSDGMZ-UHFFFAOYSA-N	457.578	3.270	0	1	JGAF	
CC1=C[C@@H](C)[C@H](O)CC=CCCC=CC(=O)O[C@@H]1[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1	299806821	WHBZZYNJIVYKBG-SGOXWUFGSA-N	457.567	3.342	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	299882439	PTIOBAOKFLNSLA-HLIPFELVSA-N	485.021	3.280	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)[C@@H](C)O)cc1	586935098	JNLZKUIPAFTCMO-QRQCRPRQSA-N	465.531	3.203	0	1	JGAF	
O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1	586952731	GUCOFLLUDKWBTK-UHFFFAOYSA-N	455.565	3.319	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@@H]4C3(C)C)[nH]c12	587241061	YDZOSJKIUIUXAY-XZRIDHLOSA-N	478.615	3.368	0	1	JGAF	
COc1cc2c3c(c1)O[C@@]1(CC(=O)N(c4cccc(C(F)(F)F)c4)N=C1C(=O)O)[C@@H](C2)C3=O	587423208	SFHJOVQZIGMYFH-QKKBWIMNSA-N	460.364	3.078	0	1	JGAF	
CS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(N2CCOCC2)c1	587605421	CKYHNYAFJHEUFV-WIOPSUGQSA-N	481.526	3.335	0	1	JGAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(S(=O)(=O)N2CCOCC2)cc1	587607266	LUAAQZWVUYURIR-ZJSXRUAMSA-N	467.499	3.116	0	1	JGAF	
O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC(N2CCNCC2)C1	1772592172	IBJHCHXBHWSBPS-UHFFFAOYSA-N	457.456	3.171	0	1	JGAF	
CCNC(=O)Nc1ccc(-c2nc(C(C)(C)S(C)(=O)=O)cc([C@]34CCOC[C@H]3C4)n2)cc1	1857582070	NWPWUFFZHOWRDZ-MWTRTKDXSA-N	458.584	3.243	0	1	JGAF	
CCn1c([C@@](O)(c2ccccc2)c2ccc(F)cc2F)nc2ccc(C(=O)NCCO)cc21	1857585141	FWNZBDFUIFLMRY-RUZDIDTESA-N	451.473	3.341	0	1	JGAF	
COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1	1857763818	RPRWKKGAEIHPIH-NRFANRHFSA-N	492.475	3.419	0	1	JGAF	
OC[C@@H]1[C@H](O)C[C@H](NCc2ccccc2Cl)[C@@H]1Cc1ccnc(COc2ccccc2)n1	2356305601	PXFZEYALLZDMLY-AWAHEQQVSA-N	453.970	3.399	0	1	JGAF	
CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3cccs3)[C@H](O)CC[C@@H]2[C@@]1(C)CO	2356320216	OELSAFYGPQJQQU-WLZGJCBXSA-N	466.644	3.445	0	1	JGAF	
COC1=C(C(C)C)[C@@H]2CC=C(C)[C@H](OC(C)=O)[C@@]3(O)CC(=O)OC3=C(C)CC[C@]2(C)OC1=O	2356495578	WSJAHUXFDVXVRY-MDGXYFOHSA-N	462.539	3.489	0	1	JGAF	
CC(C)(C)c1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)Cc2cc(F)ccc2F)cc1	61930675	DJAZZFVKCWVOSL-QHCPKHFHSA-N	464.534	3.301	0	3	JGAF	
CCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	4500299	OFTRBWSDLVEYQZ-DHIUTWEWSA-N	467.566	3.015	0	1	JGAF	
COc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCCCO)CC(=O)N32)c1	16042980	PFRYTGBCOJHGGH-ATIYNZHBSA-N	477.561	3.033	0	1	JGAF	biogenic
CC(=O)Nc1ccc(NC(=O)CCCCC(=O)Nc2ccc(NC(C)=O)cc2C(=O)O)c(C(=O)O)c1	26579713	JBGDRCSZUVDZBW-UHFFFAOYSA-N	498.492	3.137	0	1	JGAF	
O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1	28653095	FBKINEMWIRHHNI-IBGZPJMESA-N	484.919	3.058	0	1	JGAF	
O=C(O)C[C@H]1CN(CC(=O)NCC2CCC(Nc3nc4ccccc4[nH]3)CC2)C(=O)c2ccccc21	29128398	VBMAWJUTIRFCFR-XBMUEBEBSA-N	489.576	3.364	0	1	JGAF	
Cc1cn(CCOCCOC(c2ccccc2)(c2ccccc2)c2ccncc2)c(=O)[nH]c1=O	35080027	FALXHDVQJVMXGK-UHFFFAOYSA-N	457.530	3.265	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)[C@H](O)c1ccc(Cl)cc1	36248314	BSAMHYVTBLABFF-JFSTXAPLSA-N	470.953	3.280	0	1	JGAF	
Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1ccc(CNC(=O)CN)cc1	72171942	OQONUBYQAGAVSN-UHFFFAOYSA-N	492.320	3.341	0	1	JGAF	
COc1cccc(CNC(=O)c2[nH]c3cc(-c4cn[nH]c4)ccc3c2CN2CCN(C)CC2)c1	73169285	AZXUVOMZBMJQRT-UHFFFAOYSA-N	458.566	3.244	0	1	JGAF	
CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)CC(C)C)CC3	82201229	YNELCWJILZZTIJ-MRXNPFEDSA-N	467.570	3.078	0	1	JGAF	
CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CC(C)C	82236898	BMMLSCIOZMXMCE-VXKWHMMOSA-N	493.048	3.012	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Cc1ccccn1)CC31CCN(CC2CC2)CC1	95666157	JQSILZTWNXSPIN-VWLOTQADSA-N	488.632	3.444	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@@H](C)NC[C@@H]1C	95687220	RROITBJRLVSWHO-LRDNONRASA-N	459.547	3.029	0	1	JGAF	
C[C@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1)c1ccccc1	95885633	ZKOFYXRBCVEMOR-KGZUAYNTSA-N	467.566	3.095	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccc(OC)cc3)O[C@H]1CO2	95888545	AUHBJRGVMQXULN-SFLYRZDNSA-N	495.576	3.131	0	1	JGAF	
Cn1c(=O)c(Cl)c(Nc2ccc(Br)cc2Cl)c2c(=O)n(CCCO)cnc21	96167565	NHKPSUOISCEHMJ-UHFFFAOYSA-N	474.142	3.291	0	1	JGAF	
CCOC(=O)CN(C(=O)Cc1nn(C)c(=O)c2ccccc12)c1nc(-c2ccccc2)cs1	96930070	TUZJLHGWXSSQSL-UHFFFAOYSA-N	462.531	3.196	0	1	JGAF	
C[C@H]1CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@@H](C)[C@]1(O)c1ccccn1	100103204	VAGCPIHLOMMMDJ-SYRFRKFLSA-N	493.558	3.372	0	1	JGAF	
C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C)C(=O)O	118924938	RVAJJSHFHVWNHR-AJBVGMPRSA-N	466.659	3.446	0	1	JGAF	
CCCc1c(OC[C@@H](O)COc2cccc(O)c2C(C)=O)ccc2c(=O)cc(C(=O)O)oc12	169316404	LJKHMXSUUFXMOW-CQSZACIVSA-N	456.447	3.171	0	1	JGAF	
C/C1=C/C(=O)OC[C@]23CC[C@]4(C)C[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\C(=O)OCC1)[C@@]3(C)[C@]21CO1	169339402	DHLOTDVOMHTPPN-OTZBQUHMSA-N	498.572	3.200	0	1	JGAF	
C[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F	208116557	GXHDLDFYYIZXGM-GFCCVEGCSA-N	486.429	3.480	0	1	JGAF	
CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2cccc(C(=O)c3ccccc3Cl)c2)nc1O	254073887	AIFZXYJEKQQOJF-UHFFFAOYSA-N	474.948	3.450	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N[C@H](CO)CC(C)C)c1	299875778	DMDDVYWOMGXEOE-FJIJXJHWSA-N	484.593	3.027	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c1	586928739	JEQSWENKCGYKDT-UHFFFAOYSA-N	463.995	3.058	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cccc(C(N)=O)c3[nH]2)c1	586929901	CWQGKTWQMKYJQI-UHFFFAOYSA-N	455.584	3.350	0	1	JGAF	
CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(S(=O)(=O)O)cc2[nH]1	586938480	WAHILJZJRGPZFC-INIZCTEOSA-N	469.610	3.199	0	1	JGAF	
COc1cc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2cc1F	586944747	ZBFFWAKBUAUASD-UHFFFAOYSA-N	480.949	3.322	0	1	JGAF	
Cc1cc(Br)c2[nH]c(-c3nn(C)c(C(=O)O)c3I)nc2c1	587180098	LWRQMXVONDWUCS-UHFFFAOYSA-N	461.057	3.337	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2[nH]c(C)c(C(=O)OC)c2C)CC(=O)c2ccc3c(c2O1)CCCC3	587528468	ZPTMBFNMKHQKSO-RUZDIDTESA-N	453.491	3.290	0	1	JGAF	
COC(=O)[C@]1(O)Cc2cc(Cl)ccc2[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587552075	NDZRVJYWNIPARC-IEXUWNMDSA-N	452.846	3.363	0	1	JGAF	
CCOCCOCc1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1	587777878	DQDXSUZRIFGPOA-UHFFFAOYSA-N	451.571	3.116	0	1	JGAF	
C[C@H](NS(=O)(=O)c1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1)C(=O)O	587841596	RLICMMJJJDTBBR-JGRMJRGVSA-N	485.375	3.137	0	1	JGAF	
Cn1cccc1CN1CCc2sccc2[C@@]1(C)C1=C2C(=O)N(c3ccccc3)C(=O)[C@H]2ON1	962399437	PTGFXCUPMJHGIV-OFVILXPXSA-N	460.559	3.091	0	1	JGAF	
Fc1ccc([C@@]2(Cn3nnc(N4CCOCC4)n3)NCCc3cc(-c4ccccc4)ccc32)cc1	962662789	MINACCBWWONLPE-HHHXNRCGSA-N	470.552	3.405	0	1	JGAF	
CCN(CC)CCn1c(I)c(Cl)c2c(Cl)cc(C(N)=O)nc21	1772574114	GHHXRRBAWPYQTC-UHFFFAOYSA-N	455.127	3.388	0	1	JGAF	
CNC(=O)[C@H]1CC[C@H](NC(=O)c2cnc(-n3ncc4cc(Cl)cnc43)cc2NC(C)C)CC1	1772592127	ADNZOUCIUCAEBV-CZIWCDLHSA-N	469.977	3.324	0	1	JGAF	
COCCOc1cc(-n2c(=O)nc(O)n(-c3ccc(C)cc3)c2=O)ccc1Oc1ccccc1	1857584926	YIIXZGMBMSKBIF-UHFFFAOYSA-N	461.474	3.215	0	1	JGAF	
Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(CCN5CCCC5)CC4)cc3)sc2n1	1857614365	FYYHMJPYBFRVFH-UHFFFAOYSA-N	492.693	3.377	0	1	JGAF	
COc1cc([C@H](C(C)=O)[C@@H]2C(=O)OC[C@H]2Cc2ccc3c(c2OC)OCO3)cc(OC)c1OC	2356746889	YDOCSDWJMKBBPQ-TYCQWZJGSA-N	472.490	3.154	0	1	JGAF	
O=C(O)[C@]1(S(=O)(=O)c2ccccc2)C[C@@H]2ON=C(c3cccc(Br)c3)[C@@H]2C1	15924804	OAKRZQTWYZGDME-JTDSTZFVSA-N	450.310	3.259	0	3	JGAF	
COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(Cl)cc3)N21	61944588	POHIZSXAPNREDE-XZWCOCNFSA-N	498.004	3.013	0	3	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCC(C)(C)CO	770972	BRMCAZYZMKEFPD-RBBKRZOGSA-N	486.565	3.338	0	1	JGAF	
Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@](CNC(=S)Nc5ccc(Cl)cc5)(O4)[C@@H]3C2=O)cc1	15974121	WZOZJSHHCQGURG-CROMWVBPSA-N	453.951	3.448	0	1	JGAF	
O=C(O)CN1C(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2F)c2ccccc21	26375739	VZSPHGCBTKXLMY-DEOSSOPVSA-N	470.460	3.332	0	1	JGAF	
CN1CCC=C(c2nsnc2OCCCCCOc2nsnc2C2=CCCN(C)C2)C1	27522467	WBZIYZPKFOADIJ-UHFFFAOYSA-N	462.645	3.456	0	1	JGAF	
COc1ccc(-c2nc(C(=O)N3CCN[C@H](CCO)C3)sc2-c2ccc(OC)cc2)cc1	28218380	XANNQBWBSMQMDH-GOSISDBHSA-N	453.564	3.291	0	1	JGAF	
CC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCCc2cccc(Cl)c2)C1=O	28759452	DDWBINHWMZUEIR-SANMLTNESA-N	488.975	3.345	0	1	JGAF	
CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(C)CC1)N(C)C	29481912	LCBOTCOQOVOXPO-SVBPBHIXSA-N	494.680	3.043	0	1	JGAF	
COC(=O)[C@H]1CCCN1[P@@](=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1	40568364	YPQBUTPQINUCRA-CSOHIEKTSA-N	498.480	3.367	0	1	JGAF	
Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NC[C@@H](O)c3ccc(F)cc3)nn2)CC1	45337739	XRTAVSIPSGJVGV-HSZRJFAPSA-N	462.525	3.487	0	1	JGAF	
O=C1[C@@H](NS(=O)(=O)c2ccc3c(Cl)c[nH]c3c2)CCN1c1ccc([C@@H]2CCCN2)cc1F	66079180	ZNPDOYMGSIHJPU-OALUTQOASA-N	476.961	3.469	0	1	JGAF	
Cc1ccc(-c2nc(C(=O)N[C@H](COCc3ccccc3)C(=O)OCCOCCN(C)C)co2)cc1	82074579	FNNLECOTYSRXSF-XMMPIXPASA-N	495.576	3.087	0	1	JGAF	
CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(OC(C)C)cc3C2)C1	95596305	XYUULJSWRCZMRN-FKDXMPTGSA-N	457.615	3.096	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]21	95604017	OPKRVFTXMKZUJR-UNWVZKJWSA-N	484.597	3.048	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cncnc1)C[C@H](C)[C@H](OC)CN(C)C2=O	95680481	JOIQTQSMOOZUOJ-AXHZCLLHSA-N	498.628	3.014	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(CC2CCCCC2)C[C@H]1C	95693929	DDFXZAACYDZOLE-IMWIBFENSA-N	495.686	3.444	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccn2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O	95728378	AGFVFFRRZABBNN-OHUGHZGNSA-N	496.633	3.044	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1	95834500	SHCPZPIFVBYPHZ-DRSNIGMVSA-N	472.561	3.276	0	1	JGAF	
C[C@@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1)c1ccccc1	95885631	ZKOFYXRBCVEMOR-ZYAIEFSKSA-N	467.566	3.095	0	1	JGAF	
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1	96270870	KUZXMNYNPRMUEY-RCZVLFRGSA-N	488.606	3.201	0	1	JGAF	
Nc1ccccc1NC(=O)c1ccc(N2C[C@@H]3CC[C@@H]2CN3C(=O)OCc2cccnc2)nc1	100071142	JTVSLLQVFNPZEK-UXHICEINSA-N	458.522	3.301	0	1	JGAF	
COc1ccc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@H]3c2ccc(-c3ccccc3OC)cc2)cc1	100109483	DFNKQBAMUBNJOK-FVRPBGSPSA-N	450.560	3.499	0	1	JGAF	
O=C(NC1CN(C2CN(C(=O)c3ccc4nc(-c5ccccc5)oc4c3)C2)C1)c1ccccc1	113208144	MEMBRXMYGXKODO-UHFFFAOYSA-N	452.514	3.433	0	1	JGAF	
C[C@H]1COCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1	148682376	ICPGTBAZCSCJFO-INIZCTEOSA-N	497.621	3.219	0	1	JGAF	
COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12	165927122	HDBMCTCQRRZNPU-UHFFFAOYSA-N	493.527	3.290	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3ccccc3F)ccc2N)c1N1CC[C@H](N)CC(F)(F)C1	169699312	ITNAVUYPPJXDDX-ZDUSSCGKSA-N	459.476	3.019	0	1	JGAF	
CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@@H]5CCNC5)c4n3)nc2)CC1	169706799	GIAAALWHPIBJMG-LJQANCHMSA-N	457.586	3.183	0	1	JGAF	
COc1cc(N2CCNCC2)ccc1Nc1nc(Cc2ccccc2Cl)n2ccnc2c1C(N)=O	200844623	MJMXDEBPDLPSPL-UHFFFAOYSA-N	491.983	3.234	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ccccc2C(C)(C)[C@H]1C(=O)Nc1c(F)cccc1F)C(C)C	205773511	JVKFCLCUILQTAK-GJULWVSJSA-N	486.563	3.345	0	1	JGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(Cl)nc(Cl)c4[nH]3)c2c1)N1CCOCC1	586957295	XCENYGDXRSAUKF-UHFFFAOYSA-N	480.333	3.206	0	1	JGAF	
O=S(=O)(c1ccc2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c2c1)N1CCOCC1	587030095	XGPUQHLPRHNANO-UHFFFAOYSA-N	480.575	3.105	0	1	JGAF	
O=S(=O)(c1ccc2nc(-c3ccnc(SCC(F)(F)F)c3)[nH]c2c1)N1CCOCC1	587092173	AZHUIYXOWOTKIW-UHFFFAOYSA-N	458.487	3.300	0	1	JGAF	
CS(=O)(=O)c1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1N1CCOCC1	587605705	DXIDHUAEPAMMRF-RDGATRHJSA-N	481.526	3.335	0	1	JGAF	
COc1ccc([C@@]2(CNC(=O)CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587757341	UNYMPUGCJVFPOF-WHEQGISXSA-N	479.346	3.356	0	1	JGAF	
CN(C)C1(C(=O)Nc2cccc(-c3ncno3)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1	653852808	GNHKGIMYNFCSPS-UHFFFAOYSA-N	486.580	3.426	0	1	JGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]12CC[C@@H](CC(C)C)C2	961784618	LAICWVINPUVIHA-KXDOSHFCSA-N	491.632	3.420	0	1	JGAF	
CC[C@H](c1ccccc1)[C@@H]1C(=O)Oc2ccccc2[C@]12c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	963216570	DUQWXUKHIPWNHX-KICJDZSISA-N	496.567	3.140	0	1	JGAF	
C[C@@H](C(=O)NCCF)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1	1772579644	RMDXERKSQMXWKW-CRAIPNDOSA-N	480.968	3.127	0	1	JGAF	
CCOC(=O)CS(=O)(=O)c1ccc(CNC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1	1857597764	SQZNDZWUPUZPRU-UHFFFAOYSA-N	462.955	3.407	0	1	JGAF	
N=C1N[C@@]2(c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F)CCOC[C@H]2CC1(F)F	1911576027	CLJYRTSUHFRECZ-WYRIXSBYSA-N	453.396	3.011	0	1	JGAF	
C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)NCc3ccco3)c3[nH]c(=Nc4cccnc4)sc3C[C@@H]12	2356382368	YDPPNXPCDIWMCC-KHVGEYPHSA-N	496.633	3.419	0	1	JGAF	
CCC[C@](C)(O)[C@H]1C[C@@]23C=C[C@@]1(OC)[C@H]1Oc4c(OC(C)=O)ccc5c4[C@@]12CCN(C)[C@H]3C5	2356631693	LFYBMMHFJIAKFE-LRBFEEEJSA-N	453.579	3.383	0	1	JGAF	
C[C@H]1O[C@@H](O[C@H](C)[C@]2(O)CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C[C@H](O)[C@@H]1O	2356660477	MQSVACYEBUOKAY-NOYYBSKHSA-N	464.643	3.303	0	1	JGAF	
COc1cccc(C=CC=CC=CC=CC=C[C@H](O)CC(=O)NCCC(=O)O)c1NC(C)=O	2356681461	VRFSFPAMHJPKSX-NRFANRHFSA-N	454.523	3.234	0	1	JGAF	
CO[C@@H]1[C@H](C)[C@H]([C@H](C)[C@@H]2O[C@]3(CCC(C)(C)O3)C[C@](C)(O)[C@@H]2C)O[C@](O)([C@@H](C)C(=O)O)[C@@H]1C	2356696167	MEKKDXQUNDMCLK-CJUILVISSA-N	472.619	3.179	0	1	JGAF	
C[C@@H](CCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356828841	ILNZVSWWWDJWPL-KSJCJDDFSA-N	493.685	3.344	0	1	JGAF	
CCOCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2OC)C1=O	2104514	ADCBRXFWDLKEHX-PXDATVDWSA-N	477.561	3.297	0	1	JGAF	biogenic
COc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2cccc(F)c2)c2ccccc23)cc1OC	8597695	VPGTZZTXXSHOSU-VWLOTQADSA-N	496.516	3.004	0	1	JGAF	
CCCc1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1S(=O)(=O)NC(=S)NC	13558426	JXIDFJMEAORQSQ-UHFFFAOYSA-N	484.043	3.056	0	1	JGAF	
CO[C@H]1CCC[C@H](C(=O)CN2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)C1	27428985	UHFGEKKRWIBCPB-CWBXHPNXSA-N	472.626	3.294	0	1	JGAF	
Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)[C@H](C(=O)C(=O)O)C2	27519935	NKTGQIQCKMXEOS-NRFANRHFSA-N	470.934	3.359	0	1	JGAF	
N=C(N)c1ccc(C(=O)NCCCC[C@H](CC(=O)O)NC(=O)Cc2cccc3ccccc23)cc1	27850581	AJCAJRVJXQOQGR-JOCHJYFZSA-N	474.561	3.226	0	1	JGAF	
COc1ccc(CCN(C)CCOc2ccc(NS(C)(=O)=O)cc2-n2cccc2)cc1OC	28009144	MNGGWDUGIDYELI-UHFFFAOYSA-N	473.595	3.419	0	1	JGAF	
O=C(C[C@@H]1C/C=C\CCCC(=O)O[C@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1	35200563	QIZVRWHEGPTDNA-AAYZNDQASA-N	478.589	3.243	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)/C=C/c2ccccc2OCC)C1	82198426	DQTCIANBAPTHDK-NOADVRQASA-N	460.615	3.408	0	1	JGAF	
CCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC	82198970	TTXJLQHULWHIGV-AKVMTLGRSA-N	462.587	3.428	0	1	JGAF	
O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1	82208397	GJJCLKGSDJTBRD-VABKMULXSA-N	454.567	3.179	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](C)CO	82213257	GSOQKMSRPXRRJH-WDJPJFJCSA-N	482.621	3.219	0	1	JGAF	
COc1c2c(cc3c1[C@H]1C(=O)OC[C@H]1[C@H](C(=O)NC1CCCC1)[C@@H]3c1ccc3c(c1)OCO3)OCO2	95563205	DILGCQWUTYGAMB-MWHIGSEQSA-N	493.512	3.230	0	1	JGAF	
CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CC1CCCC1)[C@H](C)CO2	95690189	CQIKJOZGEFZHGH-XLNZFTOWSA-N	495.686	3.444	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)NC1CCCCC1)O2	95699348	HFDQWPVXCVDKRO-WKRYFKPZSA-N	458.603	3.309	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@H]1CN(C)C(=O)c1cccc(F)c1	95716811	QEFIWTATKKSUON-GGUMNFRJSA-N	492.551	3.275	0	1	JGAF	
CC(=O)N1Cc2cc(C(=O)NCC(F)(F)F)nc(-c3cccc(-c4cncnc4)c3)c2[C@H]1CCO	95796436	WERWPNYQCSUDSN-HXUWFJFHSA-N	485.466	3.283	0	1	JGAF	
CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95846404	DGSOXKKLHVIDDH-FIXDAVPBSA-N	492.661	3.231	0	1	JGAF	
C/C=C/c1ccc([C@@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4ccc(OC)cc4)C[C@H]23)cc1	95877088	YCMWBXHYJYTYML-GZGOJIOZSA-N	456.608	3.342	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H]1CO2	95889401	ANALSCUBHFWUSP-PFATUAPWSA-N	477.561	3.001	0	1	JGAF	
CN1CCN(Cc2ccc(Nc3nc4cccc(-c5ccc(S(C)(=O)=O)cc5)n4n3)cc2)CC1	96169611	YMEIWXZVPITMOT-UHFFFAOYSA-N	476.606	3.291	0	1	JGAF	
CCc1cccc(-c2[nH]c(CNc3ccc(C(N)=O)cc3)nc2C2=C[C@@H]3NC=CN[C@@H]3C=C2)n1	100096366	AKIMBZHGPPQSDT-IRLDBZIGSA-N	453.550	3.100	0	1	JGAF	
Cc1c(C(=O)[C@@H]2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccn2)cnn1-c1ccccc1	100270699	IAKDJAAWLQFXMV-DHIUTWEWSA-N	451.486	3.122	0	1	JGAF	
CN(C)CC[C@H](O)C(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1	117291522	OQUQTPKBHZJHPG-XUJYPJAKSA-N	498.712	3.217	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F	144948602	OHOQSMXCQQKXFR-LVWPNOBMSA-N	472.536	3.126	0	1	JGAF	
COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCC[C@]56CCOC6)cc4)C3)o2)cc1	169701432	NUQZUHNDONMIOE-HHHXNRCGSA-N	490.560	3.404	0	1	JGAF	
Cn1cncc1CCNC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12	169704135	GGJNWRFNZLJBRQ-HXUWFJFHSA-N	451.481	3.055	0	1	JGAF	
Nc1noc2cc(NC(=O)[C@H](O)c3cccn(-c4ccc(OC(F)(F)F)cc4)c3=O)ccc12	205449582	LMDYTZLOSRFUFL-QGZVFWFLSA-N	460.368	3.132	0	1	JGAF	
C=CC(=O)Nc1cccc(Cn2cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1	473087950	GVSJEEZLEXZBPC-UHFFFAOYSA-N	468.565	3.495	0	1	JGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2ON=C(Br)[C@@H]2C1)OCc1ccccc1	473153896	CSFRNUTUVLLJJY-QYZOEREBSA-N	472.339	3.090	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)NCc3nc4ccc(Br)nc4[nH]3)cccc12	586942166	SHHJDBQDVCPSLD-UHFFFAOYSA-N	460.357	3.418	0	1	JGAF	
COC(=O)c1ccnc2nc(-c3ccc(CNS(=O)(=O)c4ccc(C(C)=O)cc4)cc3)[nH]c12	586945129	XWMQYOYQOGOGNZ-UHFFFAOYSA-N	464.503	3.093	0	1	JGAF	
COC(=O)[C@@]1(c2nc(N)sc2Br)N[C@H](C)Cc2ccc(F)c(Br)c21	587854868	UIXFLTJZJCVZEV-NPMWZIQKSA-N	479.169	3.340	0	1	JGAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(N1)C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12	962951603	ICXNIBFFALAAFF-CPJLOUKISA-N	464.591	3.463	0	1	JGAF	
COc1cc([C@@H]2NCCc3cnc4c(OC)cccc4c32)cc(Br)c1OCC(N)=O	963028022	BHJOSUWPNNRJJR-FQEVSTJZSA-N	472.339	3.114	0	1	JGAF	
COc1ccc(C(=O)[C@@H]2C(=O)c3ccccc3[C@@]23NCCc2c(C(=O)O)cccc23)cc1OC	963122404	MPHNAWOVEXASAC-YIXXDRMTSA-N	457.482	3.487	0	1	JGAF	
O=C(NCC(=O)N1CCC[C@@H]1CO)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1	1772581811	SGBDPPWVWVVWCV-MRXNPFEDSA-N	474.439	3.154	0	1	JGAF	
O=C(NCCC(=O)N1CCOCC1)c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1	1772618085	BXLBJSFAJKYTDO-UHFFFAOYSA-N	474.439	3.420	0	1	JGAF	
Nc1ccc(Br)cc1CN1CCN(C(=O)CNC(=O)CC2CCC(F)(F)CC2)CC1	1857762670	PKOBHWPGTVVTBU-UHFFFAOYSA-N	487.389	3.007	0	1	JGAF	
COC[C@@H]1CCCN1C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@H](C)[C@H]2[C@@H]1O	2356370180	MQSRAMOLPPUMDY-FPSIZTTKSA-N	471.642	3.277	0	1	JGAF	
C[C@@H](CCC[C@@H](CO)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356865048	WJAIFDIPOPXOPB-CNGNNLJJSA-N	466.659	3.447	0	1	JGAF	
OC[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@H](n2cnc3c(N4CCCC4)ncnc32)O1	61898662	VLESSGGCBBDBSN-BJKOFHAPSA-N	470.577	3.485	0	3	JGAF	
OC[C@@H]1CN(Cc2cccc(C(F)(F)F)c2)C[C@H](n2cnc3c(NCc4ccco4)ncnc32)O1	61907839	YJTSVCILBOCLIA-RBUKOAKNSA-N	488.470	3.442	0	3	JGAF	
O=C(Nc1ccc(F)cc1)[C@H](CCc1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1	199247535	LYBUDUDPFLPADA-DEOSSOPVSA-N	452.574	3.006	0	3	JGAF	
O=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(C2CCCCCC2)CC1	1552553	OKHOETHJEMLCNN-UHFFFAOYSA-N	451.571	3.430	0	1	JGAF	
CC(=O)N1CCC2(CC1)C[C@H](NCc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2	2492692	RDJOSTAJEWAWHI-DEOSSOPVSA-N	463.578	3.154	0	1	JGAF	
CN(C)c1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)c3ccc4c(c3)OCO4)n(C)n2)cc1	8635348	UFCCJUIUBQVSFC-PMOQBDJRSA-N	487.604	3.490	0	1	JGAF	biogenic
COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(CCCN(C)C)CCCO2)C(=O)O)cc1	13442275	FNQSXZJGCVTEOX-KDYSTLNUSA-N	484.593	3.374	0	1	JGAF	
Cc1nc2cc(OC[C@H](O)CN3C[C@@H]4C[C@H]3CN4CC(=O)Nc3c(C)cccc3C)ccc2s1	28097869	WEAYBQONKLARFX-PCCBWWKXSA-N	480.634	3.358	0	1	JGAF	
N=C(N)c1ccc2[nH]c(-c3cc(C[C@H](CC(=O)O)C(=O)O)cc(-c4cc(F)ccc4O)c3O)nc2c1	28572591	JENRZODLBJIWCK-CYBMUJFWSA-N	492.463	3.449	0	1	JGAF	
Cc1cc2ncc(=O)n(CC(=O)N3CCC[C@H](c4ccccc4)[C@H]3CN3CCOCC3)c2cc1C	29044825	HOXGYLKYFIXRJK-ZEQKJWHPSA-N	474.605	3.120	0	1	JGAF	
COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4cccn4C)nc3[C@H](C)[C@H]2[C@@H]1O	36355583	BEWLWQLOCVYNSU-YCYYIWJCSA-N	488.654	3.186	0	1	JGAF	biogenic
O=C(O)c1ccc(Cn2nnc(-c3ccnc(C(=O)NCc4cccc(C(F)(F)F)c4)c3)n2)cc1	45387990	XNXHEGDMZKZVKR-UHFFFAOYSA-N	482.422	3.430	0	1	JGAF	
CN([C@@H]1CCc2c(CC(=O)O)c3ccc(Cl)nc3n2C1)S(=O)(=O)c1ccc(F)cc1	59151378	BGWMCYCHLWPGRV-CYBMUJFWSA-N	451.907	3.091	0	1	JGAF	
COc1cc2nc(N3CCN(c4ccccc4)CC3)nc(NCCCN3CCOCC3)c2cc1OC	82125582	PVJPDCQUMAJRDV-UHFFFAOYSA-N	492.624	3.108	0	1	JGAF	
COc1cc2nc(N3CCC(O)CC3)nc(NCc3cc(OC)c(OC)c(OC)c3)c2cc1OC	82130193	QJKYRBGTBDPLTH-UHFFFAOYSA-N	484.553	3.246	0	1	JGAF	
CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)CC(C)(C)C)CC3	82222916	UDCATVCTHVIAGB-MRXNPFEDSA-N	481.597	3.468	0	1	JGAF	
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2nc3cc(F)ccc3s2)CC1	84633339	RDSUNKJPRRBDOJ-UHFFFAOYSA-N	465.558	3.077	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95689096	RZEAXGTWPWCQSI-DFIYOIEZSA-N	483.609	3.278	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cncnc1)[C@H](C)CO2	95691786	XOGLRDBIQQOPTC-IECBHUPTSA-N	483.613	3.221	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2ncc(-c3cccnc3)cc2C1=O	95701602	MJPBHSNFDSRAID-RNHFSVANSA-N	460.578	3.496	0	1	JGAF	
Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2	95715379	PDKSEBPZHUJMLV-RNHFSVANSA-N	488.588	3.444	0	1	JGAF	
Cc1cccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(S(=O)(=O)c5cccc(F)c5)C[C@@H]34)cc2)c1	95795460	CZBKXPNWISBRTA-KYPHJKQUSA-N	480.561	3.161	0	1	JGAF	
CCCN1[C@H](C(=O)N2CCCCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]21	95879661	ZMCIBYLHTKASBC-JVODISISSA-N	453.558	3.041	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@@H]21	95888131	AETYEVHWGDWMER-NWSQWKLXSA-N	484.597	3.190	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccc(OC)cc3)O[C@H]1CO2	95888547	AUHBJRGVMQXULN-SSPYTLHUSA-N	495.576	3.131	0	1	JGAF	
CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95891771	IWVJBRANISMXQG-VMRPVKRXSA-N	488.491	3.126	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NC3CCCC3)O[C@H]1CO2	95891868	LQKUFEFGQNIODA-UZKOGDIHSA-N	457.571	3.255	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21	95892233	DSUXFTNGLXCNNP-DJKXOVBDSA-N	458.898	3.448	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@H]1CO2	95892955	YBRLGVDHYMUGPQ-ZGNDKOQWSA-N	494.592	3.476	0	1	JGAF	
O=C(O)CNC(=O)CNc1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O	114713104	XMSPEQOISNBWCO-AERCQKQUSA-N	495.624	3.290	0	1	JGAF	
C[C@]12CC[C@@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O)CC[C@@H]12	141591912	JHFAETDERBWUOO-KHOSGYARSA-N	452.591	3.405	0	1	JGAF	in-vitro
O=C1CCCN1CCOc1cc(-c2cnn(CCO)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2	143361135	LHHPUZVDHKXNCW-DEOSSOPVSA-N	487.478	3.322	0	1	JGAF	
CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)CNC(=O)/C=C\C[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O	169330720	RTSBARBUFDAAGJ-USXKYOESSA-N	498.620	3.424	0	1	JGAF	
CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3cc(C(F)(F)F)c4[nH]ncc4c3)CC1)C2	261181602	WGFKDSFISXUXEG-UHFFFAOYSA-N	474.487	3.494	0	1	JGAF	
O=C(O)c1nn(Cc2nc3cc(Br)c(F)cc3[nH]2)cc1I	587184850	FFZFIQKUFQYSFU-UHFFFAOYSA-N	465.020	3.012	0	1	JGAF	
Cc1nc(N(C)C)ncc1-c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1	587194425	FVOJEVAYONGJBL-UHFFFAOYSA-N	484.608	3.394	0	1	JGAF	
COc1cc(-c2nc3cc(I)cnc3[nH]2)ccc1OCC(=O)NC(C)C	587219573	CZVSEGBMNLIYLC-UHFFFAOYSA-N	466.279	3.142	0	1	JGAF	
COc1ccc([C@@]2(CNC(=O)CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587571875	MUMGEZFHEBCBEC-ZEQKJWHPSA-N	477.469	3.239	0	1	JGAF	
COC(=O)N1C[C@@H]2CC[C@]3(C[C@@H]2C[C@@H]1C(=O)O)Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1	587593522	KCVCFTXFJQLBGW-CHNMLGIFSA-N	467.474	3.434	0	1	JGAF	
Nc1ccccc1C(=O)NCC(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1	621428661	XOTMLGQHJIJNQL-APOCOGJHSA-N	477.586	3.104	0	1	JGAF	
O=C(NCCN1CCOCC1)[C@H]1CCCN(c2ncnc3scc(-c4ccccc4)c23)C1	653684776	PAEDSLMVUYCKOQ-IBGZPJMESA-N	451.596	3.023	0	1	JGAF	
CCOC(=O)[C@]1([C@H]2CN(Cc3ccccc3)CCC2=O)c2cc(OC)c(OC)cc2C[C@@H](C)N1C	962561524	DAFHMFZSSKIQNY-BUVJYCSZSA-N	480.605	3.430	0	1	JGAF	
COc1cc2c(cc1OC)[C@](C)(c1ccc(S(=O)(=O)NCCCN(C)C)cc1)N(C)[C@H](C)C2	962569065	MCMBCGLPWFAMOO-CJAUYULYSA-N	475.655	3.074	0	1	JGAF	
COc1cc2c(cc1OC)C1(CCOCC1)CN[C@H]2C=C1CN(S(=O)(=O)c2ccc(C)cc2)C1	963184624	HFZJLVIGTNTFPJ-QHCPKHFHSA-N	484.618	3.336	0	1	JGAF	
CCn1c2c(c(=O)n(Cc3cccc(Br)c3)c1=O)CN(Cc1ccccc1)CC2	1857545727	DAMRQMONXVGLLF-UHFFFAOYSA-N	454.368	3.399	0	1	JGAF	
COc1cc2c(cc1OC[C@@H](O)CN1CCN(c3ccccc3Cl)CC1)CO[C@@H](C)C2=O	1857599910	CXKXHWDCFFYPQE-WMZOPIPTSA-N	460.958	3.012	0	1	JGAF	
COc1cccc(N2CCN(C(=O)C(C)(C)S(=O)(=O)c3ccc(C(F)(F)F)cn3)CC2)c1	1857617884	IQQZNMYGWYNLQU-UHFFFAOYSA-N	471.501	3.010	0	1	JGAF	
COc1cc(O)c(C(N)=O)c2oc(C(=O)NC3CCN(Cc4ccccc4F)CC3)c(C)c12	1857768324	ZJZHQVIMRDQRCV-UHFFFAOYSA-N	455.486	3.088	0	1	JGAF	
CC1(C)O[C@@H]2[C@@H]3C(=O)CC[C@]4(C)[C@]3(CC[C@@H]3Cc5c([nH]c6ccccc56)[C@]34C)O[C@@]2(O)[C@@H]1O	2356326307	WNFRKMDAAWKQEQ-SZXGVGRQSA-N	451.563	3.373	0	1	JGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]35CO[C@@](C)(O)[C@@H]3CC[C@@]45O)C2)O[C@H](C)[C@H]1N	2356481657	XPLAXRSHXHPUNS-UQMFKKTASA-N	493.685	3.341	0	1	JGAF	
CN1CCCN2CCCCN(CCCN(C)[C@@H](Cc3ccccc3)C2=O)C(=O)[C@@H]1Cc1ccccc1	2356508570	IYQSDWNYZAHFOV-NSOVKSMOSA-N	490.692	3.317	0	1	JGAF	
O=C(CNCc1ccccc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	13518527	MVLSQEIQTWLALY-AREMUKBSSA-N	454.574	3.344	0	1	JGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)c4ccc(F)cc4)CC3)cc21	26475003	UWSYYHUZDSOUKZ-UHFFFAOYSA-N	455.461	3.003	0	1	JGAF	
CCCCOC(=O)N[C@@H](CCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O	28756331	GPKDWNWVODHEAY-FQEVSTJZSA-N	460.575	3.050	0	1	JGAF	
Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2nc(-c3ccncc3)sc2n1	66099638	MHNBQNCHUDWNAY-UHFFFAOYSA-N	481.969	3.112	0	1	JGAF	
Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@H](c1ccc(CO)o1)Nc1ccccc1-3	72120345	NZXKSFNLKUOJOQ-NRFANRHFSA-N	454.486	3.295	0	1	JGAF	
NC(=O)[C@H](N[C@@H]1CCc2ccccc21)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1	73169735	REYOKDJNEKBDIB-VNRLOHKYSA-N	457.496	3.487	0	1	JGAF	
COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)[C@H](CO)C2)ccc1Cl	95585562	GZBXKQHIVDHCTD-ZDUSSCGKSA-N	481.302	3.235	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95661757	AWPMFDCDNKJCST-HOZJOUCCSA-N	485.556	3.431	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)OC[C@H](C)N(C)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95688266	IWIMNOPCXNXEKC-YTZAWJCFSA-N	469.582	3.383	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95689098	RZEAXGTWPWCQSI-RLSLOFABSA-N	483.609	3.278	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@@H]1C	95691144	UUOIXUNLVHGQEP-YZZKKUAISA-N	488.629	3.349	0	1	JGAF	
Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1	95701749	DKAYKVYVRAVKTF-IMWIBFENSA-N	486.634	3.299	0	1	JGAF	
CCCN(C)C[C@H]1Oc2cc(-c3ccccc3OC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95717204	HSEYXKASNYGPAI-YDIMBITNSA-N	476.639	3.473	0	1	JGAF	
CC(=O)O[C@H]1OC(=O)C=C1[C@H](O)C[C@@H]1[C@@](O)(CO)CC[C@@H]2[C@@]1(C)CC[C@@H]1C(C)(C)CCC[C@@]21C	100784085	QNZZHRCSGTYEAW-YUVRVFRMSA-N	478.626	3.492	0	1	JGAF	endogenous,in-man
CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1C(=O)OCC(=O)N1CCCC[C@@H]1CC	101900994	NEYCXMCONNGZAL-KJLSHDELSA-N	450.532	3.055	0	1	JGAF	
Cc1nc(N)nc(-c2cc(C(C)(C)O)cnc2Nc2cncc(S(=O)(=O)c3ccccc3)c2)n1	113235292	IOYMOANGBJUQON-UHFFFAOYSA-N	477.550	3.023	0	1	JGAF	
C[C@H]1C[C@]2(Cc3ccc(-c4cncnc4)cc3[C@]23N=C(N)N(CC(C)(C)F)C3=O)C[C@@H](C)[C@@H]1O	149622968	UPTWHSROTCVEQO-SZELWNNHSA-N	465.573	3.213	0	1	JGAF	
CC[C@H](C)[C@@H](NC(=O)O[C@@H]1C(=O)c2ccc(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2)C(=O)OC	169355246	HHKOLZVBIBQRSZ-VTSCSRMUSA-N	485.489	3.423	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)c2ccccc2OCc2ccccc2)C1	299887371	YSXSVPDBCZGMQM-LSWJPFSZSA-N	454.567	3.162	0	1	JGAF	
COC(=O)CC[C@H](CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)C(=O)OC	653723983	XPJPCZAQXSSRNM-CQSZACIVSA-N	482.463	3.049	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)C[C@@H]1c1ccc(F)cc1	1772618278	YJCNKBVYLICZDT-MRXNPFEDSA-N	475.464	3.047	0	1	JGAF	
C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O	2356431785	FNWNMVFHQXKXPR-DKNXKHEBSA-N	454.585	3.431	0	1	JGAF	
CC(C)CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	2356463915	RIDRPFPARPSAFJ-PIQMZATJSA-N	460.652	3.224	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@]2(C)CC[C@@](O)(C(C)C)[C@H]12	2356498270	PJIWESAKWGDUTH-IZJKJFFKSA-N	452.588	3.061	0	1	JGAF	
C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@@H]4[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@H](O)[C@@H]2[C@H]1OC(=O)C=Cc1ccccc1	2356554860	ZPRFHHPYSLMQTE-ZMRYJPCWSA-N	482.617	3.382	0	1	JGAF	
CC(=O)O[C@@H]1c2c3c(cc(O)c2C(=O)O[C@@H]1C)O[C@@]1(C)[C@@H](C3)[C@@]2(C)C=C[C@@H](O)C(C)(C)[C@H]2C[C@H]1O	2356808317	YQSYDWPHSVDPCZ-RMMKHGHQSA-N	486.561	3.209	0	1	JGAF	
COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5ccc(F)cc5F)n4n3)CC2)c1	9118770	JKCFWYRGFWMTIJ-UHFFFAOYSA-N	493.518	3.309	0	3	JGAF	
Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)Cc2ccc(C(C)(C)C)cc2)c1	61904644	PUAVQXXMXFUDBI-DEOSSOPVSA-N	460.571	3.470	0	3	JGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](NCc1ccc(OC)cc1)CC1(CCN(C(C)=O)CC1)O2	758305	ITNSKCAQWWTZQT-RDGATRHJSA-N	495.620	3.190	0	1	JGAF	
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3cccc(C)n3)c21	4765348	SRVWZTFARCRQIP-UHFFFAOYSA-N	480.384	3.254	0	1	JGAF	
CC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3ccncc3)c2=O)cc1	25417481	YUCWZLSSAPGPCS-XLIONFOSSA-N	471.517	3.349	0	1	JGAF	biogenic
N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(-c5nnn[nH]5)c4)c3O)cc2c1	26377570	GJUFBXBZNFDMPS-UHFFFAOYSA-N	453.462	3.299	0	1	JGAF	
CCCCNC(=O)c1c(OC)cc([C@@H]2OC(c3ccc(N)c(C)c3)=NN2C(C)=O)cc1OC	27518508	DEYZJJYHAQJRSX-DEOSSOPVSA-N	454.527	3.363	0	1	JGAF	
COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=C(c3ccccc3)C(=O)O[C@@H]1C)C2=O	27525177	OVWJJRKNGSBFAQ-CQSZACIVSA-N	457.504	3.294	0	1	JGAF	
CCOc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)n1	28569167	FOKZOGSWMCKMLR-UHFFFAOYSA-N	482.551	3.351	0	1	JGAF	
CCN(CC)CCOc1cccc(-c2cc(C(=O)N[C@@H]3CCCNC3)c(NC(N)=O)s2)c1	38226695	VQZOFFVCEALYHF-QGZVFWFLSA-N	459.616	3.108	0	1	JGAF	
O=C(NCc1ccc(-c2cscn2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@H]1c1cccc(Cl)c1	71334767	BPPYDGBKCQJTDJ-BHDDXSALSA-N	485.993	3.165	0	1	JGAF	
Cc1ccc(NC(=O)c2cccnc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O	84652297	IPUCHPPTULKYHS-UHFFFAOYSA-N	454.534	3.093	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C	95687420	MSFDHOMVTQPFLT-CKJXQJPGSA-N	460.600	3.108	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(CC2CCCCC2)C[C@@H]1C	95693899	DDFXZAACYDZOLE-AXHZCLLHSA-N	495.686	3.444	0	1	JGAF	
CC(C)(O)c1cn([C@@H]2C[C@@H]3O[C@@H](CO)CC[C@@H]3O[C@@H]2CCc2ccc(-c3cccnc3)cc2)nn1	95793474	HCJCFUOXJBVWOB-LFCBLZOASA-N	478.593	3.439	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)OC[C@@H](C)NC[C@H](C)[C@H](OC)CN(C)C3=O)cc1	95796087	AVBHYNTVSDLUSA-YGKZAACZSA-N	470.570	3.433	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(CC1CCOCC1)CC31CN(C(=O)c2ccc(F)cc2)C1	95865342	QEAZEEIXWPACRH-DEOSSOPVSA-N	493.579	3.485	0	1	JGAF	
CC1(C)[C@]2(C(=O)Nc3cccc(NC(=O)[C@]45CC[C@@](C)(C(=O)O4)C5(C)C)n3)CC[C@@]1(C)C(=O)O2	113897709	LBALLYYZMFFFMB-OJJQZRKESA-N	469.538	3.202	0	1	JGAF	
C[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1c(CO)cc2cccnc21	143768003	JMWVCTLNDCHNCR-MRXNPFEDSA-N	487.589	3.266	0	1	JGAF	
COc1ccc(OC)c([C@@H]2[C@H](C(=O)Nc3ccccc3OC)C(C)=Nc3nc(CCCO)nn32)c1	169689058	FXENSOQEMAONHR-DHIUTWEWSA-N	479.537	3.179	0	1	JGAF	
Cn1c(=O)c(S(=O)(=O)c2ccc(Cl)cc2)cc2cnc(Nc3cnc4[nH]ccc4c3)nc21	198724170	UIORDMMRMAXWEB-UHFFFAOYSA-N	466.910	3.435	0	1	JGAF	
COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4(C)COC4)nc3c2)c2cnn(C)c2)cc1F	205065992	DRDRRDIMLWOPTP-QFIPXVFZSA-N	494.502	3.370	0	1	JGAF	
Cc1nc(-c2cccc(-c3cc(Cl)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)s3)c2)no1	219693180	PFPLPKXWOLCFDK-SFHVURJKSA-N	451.961	3.232	0	1	JGAF	
COC1CCN(c2ncnc(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)c2F)CC1	261149891	OPUADERDUWZPSF-HRAATJIYSA-N	457.550	3.086	0	1	JGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@H](C)CC	299883611	RQBQFZZDHQNQMG-ZFJSRUIDSA-N	486.657	3.120	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc4c(c3[nH]2)CCCC4)cc1	586940292	MAKUBGDLHDMNOF-NRFANRHFSA-N	452.580	3.392	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2c(S)nc(S)nc2[nH]1	586956517	MRXYJKAWCYOOMM-UHFFFAOYSA-N	471.589	3.357	0	1	JGAF	
CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587450275	SKSWLKSTYTXWCV-RLWLMLJZSA-N	499.585	3.466	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)CC(=O)O)cc2F)N1	587724261	GMWJCVVCMOHWEJ-DGIBIBHMSA-N	474.323	3.383	0	1	JGAF	
CC(=O)c1ccc2c(c1)[C@](C[C@@H](N)C(=O)O)(c1cccs1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962626176	IDXOBQXCMUHEAL-NXMSCROESA-N	488.562	3.243	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C(F)(F)F)cn2)C[C@@H]1c1cccc(F)c1	1772612761	AASAPPJCMBYCII-LJQANCHMSA-N	485.503	3.454	0	1	JGAF	
NCCCC[C@H](NC(=O)[C@H]1CC[C@H](CN)CC1)C(=O)Nc1ccc(C(=O)c2ccccc2)cc1	1857541437	HUNNUUNWFGSHFR-APTRMMRNSA-N	464.610	3.235	0	1	JGAF	
Cc1cc2nncn2c2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c12	1857565364	KWEKEHDGPHUQIL-UHFFFAOYSA-N	469.470	3.058	0	1	JGAF	
O=C(C1CCN(c2cc(N3CCOCC3)ncn2)CC1)N1CCC(Cc2ccc(F)cc2)CC1	1857592697	ACYWQIDXCQTNTO-UHFFFAOYSA-N	467.589	3.150	0	1	JGAF	
Nc1ccc(Cl)cc1CN1CCN(C(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)CC1	1857647451	DHJLYNIYZWGAGQ-UHFFFAOYSA-N	459.034	3.289	0	1	JGAF	
C[C@H](C[C@@H](C)[C@@H](O)[C@H](C)C=CC=CC=C[C@H](O)CC(=O)O)[C@@H](O)CC(=O)c1ccc(N)cc1	2356327508	BZNPBFDQMIZFAM-BXDBRVJWSA-N	459.583	3.366	0	1	JGAF	
Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3ccc(C)c(C)c3)CC2)cc1	8680060	KLMSIEJQUIZDRC-UHFFFAOYSA-N	459.568	3.084	0	3	JGAF	
O=C(Cn1c(=O)n(CCc2c[nH]c3ccccc23)c(=O)c2cccnc21)Nc1ccccc1F	8690999	QPVAZVXJBYCQIW-UHFFFAOYSA-N	457.465	3.060	0	3	JGAF	aggregator
CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(C)c1C)C(=O)[C@H]1CCCN21	8602801	YJWMSCMIIJEVQG-JOCHJYFZSA-N	484.622	3.288	0	1	JGAF	
O=C(O)C[C@@H](C(=O)COC(=O)c1c(Cl)cccc1Cl)C(=O)NCCc1ccccc1	26944790	MEQPNBSMBOCPJO-AWEZNQCLSA-N	452.290	3.169	0	1	JGAF	
COCCN(CCOC)c1nc(C)nc2c(-c3cc(OC)c(OC)cc3Br)c(C)nn12	40899875	WKPGZEWZVYWZKS-UHFFFAOYSA-N	494.390	3.287	0	1	JGAF	
N=c1oc2cc(O)ccc2cc1C(=O)NCCCCCCNC(=O)c1cc2ccc(O)cc2oc1=N	49089524	WGQLRTMCIVQULX-UHFFFAOYSA-N	490.516	3.269	0	1	JGAF	
COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OC1CCN(C)CC1)NC2	58655371	ZIOFZAKRLQFZFM-XMMPIXPASA-N	461.566	3.211	0	1	JGAF	
Cc1ccc2c(c1)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2	82166046	ICOSLTUTVTYBHC-ZRCGQRJVSA-N	486.657	3.057	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	82198598	RHFVXLYHUILOIK-JSJNYSNDSA-N	485.021	3.280	0	1	JGAF	
CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)c1cc(OC)ccc1OC	82198758	OXUJZYCMUQWVFW-IRLDBZIGSA-N	464.603	3.427	0	1	JGAF	
Cc1nc(N2CCC(NC(=O)CO)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12	84596922	UFEZSPPUQRKFRG-RUDMXATFSA-N	479.968	3.321	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1F	95702914	AMJTYZNQZKKTKK-HOOSLVGPSA-N	492.551	3.275	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccccn2)[C@@H](CO)N3)cc1	95878576	BSBONAPVJHLLPZ-AMDXRBSFSA-N	456.546	3.440	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCc4ccccc4C3)[C@H]2N1Cc1ccncc1	95880739	QXSCLEMLMSAQDW-SSZIZURGSA-N	496.611	3.025	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NC3CCC3)CC[C@H]21	95888126	AETYEVHWGDWMER-WPYKKVEZSA-N	484.597	3.190	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3Cl)O[C@H]1CO2	95889038	YRVQYQNJCKOUJE-AAIMPIBUSA-N	485.968	3.386	0	1	JGAF	
CN(C)c1cnc(-c2nc(=O)n(CC[C@@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1	96907450	WYJSWDJMPDRABG-KRWDZBQOSA-N	486.536	3.030	0	1	JGAF	
COc1ccc(-c2cc3c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)[nH]c3[nH]2)cc1	101061387	IXDFQNJGGTXFCB-UHFFFAOYSA-N	479.968	3.169	0	1	JGAF	
C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@]1(C)[C@@H](C[C@H](O)C[C@H]1O)C[C@H]3O)C(=O)O	118924829	HQMODQLSLMTEGC-FOTIIRORSA-N	466.659	3.446	0	1	JGAF	
Cn1cc(-c2cc(NS(=O)(=O)CC(F)(F)F)ccc2O[C@H]2CCCOC2)c2cc[nH]c2c1=O	146757934	LVPOATBLVBKMSG-AWEZNQCLSA-N	485.484	3.395	0	1	JGAF	
CC1=NN(C(=O)c2ccc(Cl)cc2)[C@@H](O)[C@@H]1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1	149179570	UAMFZNVCVIFEKC-NGXXWBKXSA-N	499.940	3.233	0	1	JGAF	
CCCS(=O)(=O)N1CC=C(c2ccc3c(c2)C[C@@H](C2CCN(S(=O)(=O)CCC)CC2)O3)CC1	169335994	ZPBFFPBCFJFRPJ-DEOSSOPVSA-N	496.695	3.271	0	1	JGAF	
CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CC(O)C1	220096117	OWXNQQOSLQBKQG-UHFFFAOYSA-N	453.568	3.223	0	1	JGAF	
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1cc(-c2cn(C)c3cnccc23)ncn1	299857254	FAJUKMUPSMAZEK-UHFFFAOYSA-N	457.538	3.451	0	1	JGAF	
CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1	587218937	MNGLTMIAAXIALC-ZDUSSCGKSA-N	460.922	3.460	0	1	JGAF	
COC(=O)c1ncn(C[C@@]2(c3ccc(F)cc3)CC(=O)c3cc(C)cc(N)c3O2)c1C(=O)OC	587385442	SROALTIHYCJJDN-XMMPIXPASA-N	467.453	3.047	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCCO3)N[C@@H](C)Cc2ccc(F)c(Br)c21	587836462	VKPOKXLEQRZZRT-YTEVENLXSA-N	478.314	3.269	0	1	JGAF	
CCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)C[C@]12NCCc1cnc3c(OC)cccc3c12	963044736	CINIIOQZRYLZDH-LOSJGSFVSA-N	455.555	3.405	0	1	JGAF	
CC[C@H](CO)NC(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1	1772578277	TYZBNPHUKQPPRC-GOSISDBHSA-N	478.515	3.452	0	1	JGAF	
CC(C)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)Cc1ccccc1)[C@H](C(=O)NC(C)(C)C)c1ccco1	1772613046	JLADQHBBLIPAGI-ZJOUEHCJSA-N	457.571	3.133	0	1	JGAF	
O=C(CO)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1	1857648679	KWMUHPVGHCJTHV-UHFFFAOYSA-N	460.365	3.217	0	1	JGAF	
CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCC[C@@H]4C(=O)Nc4ccc(O)cc4)ccc1c23	1857744509	ZIZDQCVRCVZZDW-HXUWFJFHSA-N	465.531	3.317	0	1	JGAF	
COCCNC(=O)C[C@@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C	2356311859	UAAMIMXIGBMEFK-HXHMMGCLSA-N	495.686	3.086	0	1	JGAF	
CO[C@@H]1C(=O)Nc2ccc(C=C[C@]3(C)CC[C@H](C(C)(C)O)O3)c(O)c2[C@@]1(O)c1ccccc1	2356377540	CUQIZNHWRUCSHA-PCYJJEIWSA-N	453.535	3.317	0	1	JGAF	
CC[C@@H]1OC(=O)[C@H](OC)C[C@@H]2C=C[C@H]3[C@H]4O[C@@]2(C(C)=C[C@@H]1C)[C@H]3[C@H](O)[C@@H](C)[C@H]4OC(=O)c1ccc[nH]1	2356407256	URZYTTZFJXYNJG-YTAKOAJDSA-N	499.604	3.430	0	1	JGAF	
COc1cc([C@H]2Oc3cc(OCCO)c4c(c3C[C@H]2O)CCc2cc(O)ccc2-4)cc(OC)c1O	2356454789	XUIXLRRRQLIUSD-NFQMXDRXSA-N	480.513	3.289	0	1	JGAF	
CCCCC[C@H](C)C[C@@H](C)CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356524214	VFLYULAVOFVIAM-OFIHSLGLSA-N	454.604	3.049	0	1	JGAF	
CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)c3ccc(NC(C)=O)c(OC)c3)o2)cc1	4375718	VASLLVMPZIFSHV-UHFFFAOYSA-N	490.563	3.440	0	3	JGAF	
CCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1	36227402	QXMQXKCZMWBIFK-UHFFFAOYSA-N	467.385	3.037	0	3	JGAF	
CCN1CCC[C@H]1Cn1c(-c2ccccc2)nc2c(N(CCOC)CCOC)nc(C)nc21	8017572	CDJHGTSUBMACEA-NRFANRHFSA-N	452.603	3.385	0	1	JGAF	
CCCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1	13746916	NDHGXDPUEOMCNE-WDJPJFJCSA-N	454.523	3.134	0	1	JGAF	
COc1cc([C@H]2Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3O[C@H]2CO)ccc1O	14693271	OJUFMXZXXZASBJ-JTHBVZDNSA-N	464.426	3.459	0	1	JGAF	biogenic
N=C(N)c1ccc2[nH]c(-c3cc([C@H](CC(=O)O)C(=O)O)cc(-c4ccccc4O)c3O)nc2c1	14956794	ZWPGTVHFMUKOEV-AWEZNQCLSA-N	460.446	3.235	0	1	JGAF	
O=C(O)CCC/C=C/C[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1CNC(=O)CNC(=O)CSc1ccccc1	26497722	SPDCRJBFMONBLH-YVDICRITSA-N	460.596	3.006	0	1	JGAF	
CCc1ccc(S(=O)(=O)N[C@@H]2c3ccc(NC(=O)c4cccc(OC)c4)cc3C[C@H]2O)cc1	28891388	BILGPYNPEDQRBE-DNQXCXABSA-N	466.559	3.447	0	1	JGAF	
O=C(C1CCN(c2ccncc2)CC1)N1CC[C@H](CNS(=O)(=O)/C=C/c2cccc(Cl)c2)C1	28955914	ZUYVIOMDCLIRQS-YWMGUWEJSA-N	489.041	3.390	0	1	JGAF	
Cn1nc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(OCCN2CCOCC2)c2ccccc12	29126182	ONQABYHFFGWLSD-UHFFFAOYSA-N	464.566	3.403	0	1	JGAF	
Cn1c(N2CCO[C@@H](c3ccc(OCCN4CCCCC4)cc3)C2)nc(-c2ccncc2F)cc1=O	35802638	BTSYFOJRBJYHSA-RUZDIDTESA-N	493.583	3.424	0	1	JGAF	
CCOc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)C(=O)O)cc1	72104684	AOYQJMXVXQHNGP-ZEQRLZLVSA-N	460.530	3.239	0	1	JGAF	
CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)C[C@H](C(C)C)N2	82206856	UGXQHSPOPANCRG-MRXNPFEDSA-N	469.369	3.180	0	1	JGAF	
Cc1ncsc1CCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)[C@H](c1ccccc1)CN2	82208579	SYXRIQDHRWYFFV-FQEVSTJZSA-N	475.574	3.350	0	1	JGAF	
O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCc1cccc(F)c1	95676327	ORVKPQZRJOTCIB-AQNXPRMDSA-N	481.446	3.357	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)NC1CCCC1)CC31CCN(C(C)=O)CC1	95865075	BMHDOODGEFXNGJ-QFIPXVFZSA-N	468.598	3.068	0	1	JGAF	
CS(=O)(=O)c1cccc(-c2cccc3nc(Nc4ccc(CN5CCOCC5)cc4)nn23)c1	96169612	AEFOERYLVMYANT-UHFFFAOYSA-N	463.563	3.376	0	1	JGAF	
Cc1ccc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2)cc1	100103474	CRUWIDXHFSXZLW-OOSCYNTBSA-N	475.614	3.492	0	1	JGAF	
CN1C(=O)[C@H]2ON=C(c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)[C@H]2C1=O	101823137	PYKDDARTHOKJIR-APWZRJJASA-N	451.280	3.020	0	1	JGAF	
O[C@@](CSC(=S)N1CCN(c2ccccc2F)CC1)(Cn1cncn1)c1ccc(F)cc1F	103264764	PDQMACLLZLTBMD-JOCHJYFZSA-N	493.580	3.424	0	1	JGAF	
O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1)N1CCOCC1	165710862	DNDKQMRCCOWDAP-LSDHHAIUSA-N	457.485	3.063	0	1	JGAF	
CCC[C@@H]1CC(=O)Oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(Cl)cc21	169308122	DJFPVZVYZFIYNZ-GFCCVEGCSA-N	452.916	3.198	0	1	JGAF	
CO[C@H]1CNC[C@@H]1NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2cccnc2)O3)s1	169710676	PCYKFYUHYVLKSY-IHPCNDPISA-N	452.536	3.113	0	1	JGAF	
Cc1nc(C(=O)NCCC(=O)O)c(O)c2cc(Cc3ccccc3)c(=O)n(Cc3ccccc3)c12	169710908	FLKXLTGHPKNIQO-UHFFFAOYSA-N	471.513	3.254	0	1	JGAF	
COc1ccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COc4ncccc4O3)nc2=O)cn1	220077508	RPRGAGKIFYZYNY-LJQANCHMSA-N	470.485	3.151	0	1	JGAF	
CC(C)C(=O)SCCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)NC1CCCCC1	299829042	HNHOXNQWGPWVAC-OALUTQOASA-N	453.649	3.065	0	1	JGAF	
COC(=O)[C@]1(Cc2cc(OC)c(OC)c(OC)c2)CC(=O)O[C@H]1c1cc(OC)c(OC)c(OC)c1	299836990	OABADQSYOAUUPM-UKILVPOCSA-N	490.505	3.128	0	1	JGAF	
COc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1F	299862448	NACWNTSDETVYGS-UHFFFAOYSA-N	493.539	3.308	0	1	JGAF	
CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	586964709	KGOQVCOZFFXRBP-UHFFFAOYSA-N	485.517	3.313	0	1	JGAF	
CCNC(=O)c1ccc(-c2ccc(Cc3nc4cccc(S(N)(=O)=O)c4[nH]3)cc2)cc1F	587148029	YDQNMZMUBBPXRT-UHFFFAOYSA-N	452.511	3.357	0	1	JGAF	
CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(S(=O)(=O)O)cc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C	587240053	QBXVAJZDDXGYFM-FQWGINHLSA-N	451.545	3.365	0	1	JGAF	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587846211	UKGJXGUORTXKPG-PJZBOPKMSA-N	456.381	3.385	0	1	JGAF	
COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2c(Br)cccc2-c2cnn(C)c2)c1OC	587935131	MSAMXAHWNMNVNG-UHFFFAOYSA-N	492.326	3.160	0	1	JGAF	
CC[C@]1(c2ccc(O)c(OC)c2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963670012	XPGCAYZZMMTHAM-UXWDXCIHSA-N	490.556	3.086	0	1	JGAF	
OC[C@@H]1[C@H](O)C[C@@H](NCc2ccc(C(F)(F)F)cc2)[C@@H]1Cc1ccnc(-c2cccnc2)n1	2356289361	USWHGQUOEUFKSK-CIAFKFPVSA-N	458.484	3.248	0	1	JGAF	
CC(=O)N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@@H](CNC(=O)c3cccc(F)c3)C=C2C)CC1	2356310989	ZEQVRXCROVOJQJ-ZDXQCDESSA-N	457.590	3.491	0	1	JGAF	
CC(C)(C)NC(=O)CN(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(F)c(Cl)c1	4411657	OLRWZQWYAOBBKE-MGBGTMOVSA-N	499.967	3.253	0	3	JGAF	
CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C	15935429	ZHKCBJBORAYSKM-FQEVSTJZSA-N	462.550	3.365	0	3	JGAF	
CCOc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1	15943512	JSNKUKRVEWMMBY-OAQYLSRUSA-N	471.579	3.131	0	3	JGAF	
CC[C@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2nc3ccccc3s2)CC1	19500659	GYKMEFCRUFUXED-HXUWFJFHSA-N	497.650	3.296	0	3	JGAF	aggregator
COc1ccc(N2C(=O)c3ccccc3NC(=O)[C@H]2C(=O)Nc2ccc3c(c2)OCCO3)cc1	95604618	PCSSWCVREDHYEN-JOCHJYFZSA-N	459.458	3.073	0	3	JGAF	
COc1ncc([C@H](CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)c(OC)n1	3948007	HRJYJLGVTFNBBO-IBGZPJMESA-N	497.596	3.067	0	1	JGAF	
O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	4763476	MCWKASPBSNWULO-UHFFFAOYSA-N	480.512	3.289	0	1	JGAF	
Cc1ncc2c(c1CNC(=O)c1ccccc1F)CCN(C(=O)c1ccc3c(c1)OCCO3)C2	12030054	YVUYRXHBFCLDLH-UHFFFAOYSA-N	461.493	3.429	0	1	JGAF	
C[C@@H]1C[C@@H]2[C@H]3CCC4=Cc5c(cnn5-c5ccc(F)nc5)C[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO	27620196	WLKXGGQINZZHQK-KMVHLNTISA-N	495.595	3.098	0	1	JGAF	
CCO/C(O)=C1\C(COCCNC(=O)NC)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	27651346	QSZKSUALCWKFNY-BWVDKLOVSA-N	465.934	3.077	0	1	JGAF	
O=C(O)CCc1ccccc1C[C@H]1[C@H]2CC[C@H](O2)[C@@H]1c1nc(C(=O)NCCCCCO)co1	29212117	APMBRCHHELJNLE-DEXHYYOUSA-N	456.539	3.088	0	1	JGAF	
O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(OC(F)(F)F)c1	38910086	MJZIWFVCQYONPT-BUWFCSEKSA-N	463.474	3.464	0	1	JGAF	
O[C@](CN(Cc1cn(Cc2ccc(Cl)cc2)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F	64286871	PMLSMJFNYFOCJD-XMMPIXPASA-N	499.953	3.402	0	1	JGAF	
CCNc1nc(N2CCN(C(=O)CCc3ccc(F)cc3)CC2)nc2cc(OC)c(OC)cc12	82118399	MBYFUTUFLWAACJ-UHFFFAOYSA-N	467.545	3.499	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	82198605	PTIOBAOKFLNSLA-ABSDTBQOSA-N	485.021	3.280	0	1	JGAF	
NC(=O)[C@@H]1CCCN1C(=O)Nc1nc2ccc(-c3cnc(N)c(C(F)(F)F)c3)cc2s1	84688251	BUYUSMTYAYHWLC-ZDUSSCGKSA-N	450.446	3.441	0	1	JGAF	
C/C(=C\Cc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)O[C@](C)(CO)C=C3)CO	89468968	KUZOHQFKZOINRC-MXZNUAPGSA-N	452.459	3.215	0	1	JGAF	
COc1ccc(NC(=O)N[C@H]2CC[C@H](CCNC(=O)Nc3cc(F)ccc3F)O[C@@H]2CO)cc1	95678321	CXRYDROHJOKZNG-SLYNCCJLSA-N	478.496	3.215	0	1	JGAF	
CCCNC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)CCC)cc2OC[C@@H]1C	95680612	UKEAFYTVWYISJO-KGVIQGDOSA-N	476.618	3.351	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)Cc1cccnc1	95702065	IINQSCAGDTZQOV-FHAGJXEFSA-N	496.633	3.044	0	1	JGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NC3CCCCC3)O[C@H]1CO2	95889288	NZOMELCMUPTTDB-RRPUWOKSSA-N	486.613	3.436	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(OC)c4)cc3C(=O)N2C)O1	95891678	KVLHGMAWKBJDOE-UNWVZKJWSA-N	496.564	3.246	0	1	JGAF	
CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(F)cc1	95898905	HABLAPXLJDLSLY-DGGJZMOXSA-N	488.572	3.259	0	1	JGAF	
O=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@H](NS(=O)(=O)c3ccccc3F)CN12	96168550	OWTIXMFGKYOTLR-JSGCOSHPSA-N	459.421	3.086	0	1	JGAF	
Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(F)(F)F)C3=O)cn1	103247247	NSFZNVJVLSAVRN-UHFFFAOYSA-N	450.392	3.035	0	1	JGAF	
CCCCN(C1=C(OC)c2ccccc2S1(=O)=O)S(=O)(=O)c1ccc(C(=O)OC)cc1	115230656	CPOBSIMSRSONJF-UHFFFAOYSA-N	465.549	3.024	0	1	JGAF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)N3CCOCC3)c(F)c2)n1	142071727	JWNMZZVXYJHQDA-HNAYVOBHSA-N	457.506	3.242	0	1	JGAF	
CC[C@@H](NC(=O)c1cc(C(=O)N[C@H]2CCCc3nccnc32)n2c1COCC2)c1ccccc1	146124219	NFUXYDPTJUZKMA-CTNGQTDRSA-N	459.550	3.497	0	1	JGAF	
Nc1ncc(-c2ccccc2C(F)(F)F)nc1C(=O)Nc1cnccc1N1CCC[C@@H](N)C1	147023533	NWEVGIIUZNAZMF-CYBMUJFWSA-N	457.460	3.319	0	1	JGAF	
O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cc(O)cc21	149131492	UKFJOAZAZSQUJZ-KRWDZBQOSA-N	494.570	3.270	0	1	JGAF	
O=C(N[C@H](c1cn[nH]c1)c1ccc(Cl)c(F)c1)N1CCc2cnc(NC3CCOCC3)nc2C1	202116515	XDQYSWXJHXGIQY-NRFANRHFSA-N	485.951	3.440	0	1	JGAF	
N#CCC1(n2cc(C(N)=O)c(Nc3cncc(Cl)c3)n2)CCN(C(=O)OCC(F)(F)F)CC1	219258051	KBBZFCXQZKJYOS-UHFFFAOYSA-N	485.854	3.178	0	1	JGAF	
CC[C@@H]1CCC[C@@H](CC)C(=O)NCCC[C@@H](CC)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@@H](N)[C@H]2O)CC1	238750965	RSMFLBIGOXZFRL-CFWGDPMPSA-N	456.668	3.105	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCO[C@@H](C(F)(F)F)C4)n3)C2)cc1	261118544	JEQKJZCBYGEQIH-CWFSZBLJSA-N	479.503	3.099	0	1	JGAF	
CN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1	299824340	GRYXCIYMYSPQIX-UHFFFAOYSA-N	493.543	3.110	0	1	JGAF	
CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@@H](CNc4ccc(C)c(C)c4)[C@H]3[C@H](O)[C@]12C	299876625	FZXCGERPOHBZPP-PPEOBIORSA-N	487.593	3.163	0	1	JGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CSc3cccc[n+]3[O-])nc1-2	586970094	VKBQAKXNHOHVJY-UHFFFAOYSA-N	499.535	3.412	0	1	JGAF	
O=c1c(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cn(C2CC2)c2cc(F)c(F)cc12	587172019	CLMJDQQLFFSUAU-UHFFFAOYSA-N	486.500	3.179	0	1	JGAF	
CSc1sc(-c2nc3c(O)ncnc3[nH]2)c(I)c1S(=O)(=O)C(C)C	587182746	MFZVXRHZMXCANK-UHFFFAOYSA-N	496.377	3.296	0	1	JGAF	
COC(=O)Cc1c(C(=O)OC)c(OC)n(C[C@@H](c2cccc(Br)c2)N(C)C)c1OC	587942148	ZJEVROGSJKRUEU-INIZCTEOSA-N	483.359	3.073	0	1	JGAF	
CCOC(=O)[C@H](CCC(=O)O)CP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C	653699467	UXPUJQDUVRVZJM-CQSZACIVSA-N	486.407	3.295	0	1	JGAF	
COc1ccccc1[C@]1(C(=O)O)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N	963144487	NASCUYMXCBVPAT-AREMUKBSSA-N	462.502	3.321	0	1	JGAF	
NC[C@@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncc(F)c2)C[C@H]1O	1772623151	TTYAYOHWYHDSHW-FOIQADDNSA-N	491.445	3.189	0	1	JGAF	
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)O[C@H](C(=O)NC1CCCCC1)c1no[n+]([O-])c1C)O2	1857630058	HMVISGHKGFYWKJ-WIOPSUGQSA-N	487.553	3.064	0	1	JGAF	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](C[C@H](O)[C@]3(C)Oc4cc(O)c5c(c4C[C@@H]23)C[C@@H](C)OC5=O)C(C)(C)C1=O	2356415455	LVJMVUCSKYBAST-KRZPKNGSSA-N	486.561	3.121	0	1	JGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C(C)=O)C[C@H](O)[C@@]43O)C2)O[C@H](C)[C@@H]1N	2356597048	SFUVPIJMDPWZBZ-CSNAMATKSA-N	491.669	3.103	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1	61947814	NTEVSKAXALQJHX-HOOSLVGPSA-N	494.592	3.419	0	3	JGAF	
COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)CCCC(=O)O)nc(C)n2)cc1OC	8622958	MWQIOIIHHFFMOJ-SXLOBPIMSA-N	482.581	3.018	0	1	JGAF	biogenic
CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(C)(=O)=O	13740375	MBLDQRABHNWQEI-XZOQPEGZSA-N	462.612	3.193	0	1	JGAF	
COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1NC(C)=O)CCCN2	25998981	OJTBKASAMAYZRX-QFIPXVFZSA-N	497.596	3.277	0	1	JGAF	
CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OC[C@@H](CO)O4)c(Cl)c2)CC1	28224925	FVEAFWBHBUVJQZ-NTSMAEHXSA-N	488.993	3.327	0	1	JGAF	
Cc1cc(C)cc(NCc2ccc3nc(NC[C@H](O)CO)n(Cc4nc(C)ccc4O)c3c2)c1	29134124	AOQNHSKADUIXKN-NRFANRHFSA-N	461.566	3.488	0	1	JGAF	
CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)n1	71317259	CMOPUHDFFUAOMA-NRFANRHFSA-N	473.581	3.191	0	1	JGAF	
CCN(CC)CCCNc1nc(NCCCN2CCCC2=O)c2cc(OC)c(OC)cc2n1	82131524	AYFQXXHNWIKKKQ-UHFFFAOYSA-N	458.607	3.215	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CCN(Cc2ccccc2)CC1	95661124	OODOYFJAGIOJPR-JOCHJYFZSA-N	469.607	3.019	0	1	JGAF	
O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)c1cc(Cl)cc(Cl)c1	95675202	DOQFJJOYHUUDAI-YSIASYRMSA-N	487.405	3.000	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C3=CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95701067	WJZPDOIMHJNCKS-HMFYCAOWSA-N	458.603	3.311	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ncc(Br)cc2C1=O	95711657	QITFFKXBMURUER-ZRGWGRIASA-N	491.386	3.228	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5cccnc5)cc4)[C@@H]3C2)cc1	95873922	JHYUJJSFJLZMMC-OYUWMTPXSA-N	493.629	3.371	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCc4ccccc4C3)[C@@H]2N1Cc1ccncc1	95880738	QXSCLEMLMSAQDW-NCQHMHQFSA-N	496.611	3.025	0	1	JGAF	
COc1cccc(NC(=O)C[C@@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)c1	95887980	PTZCLHRRZULPCZ-BGWNEDDSSA-N	493.560	3.453	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H]1CO2	95888145	LPIZBVBGNXMKFZ-PWWKTKHKSA-N	491.588	3.391	0	1	JGAF	
O=C(COc1cc(=O)oc2ccccc12)N1CCC(O)(c2ccc(Br)cc2)CC1	96271527	SFCUHNJETIBXQM-UHFFFAOYSA-N	458.308	3.445	0	1	JGAF	
C[C@@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	135666037	LOHYQIICSUGJLE-KWTNDZIGSA-N	452.676	3.353	0	1	JGAF	
CC(=O)O[C@H]1CN(Cc2ccc3ccccc3c2)[C@H](CCCCCN)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	473097821	CMOXPJYMERTAPH-HVWQDESWSA-N	484.593	3.338	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(Br)nc2[nH]1	586946884	UUUZAWASPVGWCT-GFCCVEGCSA-N	451.346	3.153	0	1	JGAF	
COC(=O)c1c(CC(=O)O)[nH]c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C	587586774	DIYSSKVKEWCENL-YADARESESA-N	451.431	3.319	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2ccc(OC)c(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587597292	XXZRLSXJONCHMM-NVQXNPDNSA-N	478.453	3.399	0	1	JGAF	
COc1ccc2c(c1OC)[C@](c1ccccn1)(c1ncc[nH]1)N(C(=O)c1ccccc1N)CC2	963134048	BBBYBGHROCHFKO-AREMUKBSSA-N	455.518	3.395	0	1	JGAF	
COCCOCCOCCOCCC(=O)Oc1c(C)cc([C@@H]2NCCc3ccc(O)cc32)cc1C	963343355	UKEZYUHANRPLCH-SANMLTNESA-N	487.593	3.236	0	1	JGAF	
C[C@H]1CC(N2CC[C@H](CNC(=O)c3ccc4ccccc4c3)N[C@H](CCN)C2=O)C[C@H](C)C1	1772657930	OCTHRIKINSMCTJ-AMZPDFMZSA-N	450.627	3.302	0	1	JGAF	
COc1cc(OC)c(-c2cn3cc(Br)c(N4CCNCC4)nc3n2)cc1Cl	1857608643	HDILCLFZLLQMGJ-UHFFFAOYSA-N	452.740	3.239	0	1	JGAF	
C[C@@H](CCC(=O)N[C@@H](C(=O)O)[C@@H](C)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356819638	FDLBWFQZCBIUPV-CINOPKAGSA-N	493.685	3.344	0	1	JGAF	
CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCN2CCOCC2)c1	772060	KKIIWONHHXCECX-JTHBVZDNSA-N	457.958	3.279	0	1	JGAF	
O=C(NCCN1CCOCC1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F	4049079	KRGIIDZSDPFJOD-CTNGQTDRSA-N	476.346	3.128	0	1	JGAF	
CC(C)[C@@H](C(=O)O)N(C)C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C	5846815	BQVNTZFDEBONBA-NJYVYQBISA-N	491.629	3.173	0	1	JGAF	
C[C@@H](OC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1	6002596	KINRVHBIGXTTKF-NVXWUHKLSA-N	451.516	3.287	0	1	JGAF	
C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC(=O)N(Cc1ccccc1)C2=O	13478335	PRYAWUFXZBYACV-APDHKMKFSA-N	468.575	3.290	0	1	JGAF	
N=C(N)c1ccc(NC(=O)c2ccc3c(c2)CN(CCc2ccccc2)C(=O)[C@H](CC(=O)O)N3)cc1	13558906	NGJVQDDXILMUHF-QHCPKHFHSA-N	485.544	3.063	0	1	JGAF	
Cn1nc(Cl)c2cn3nc(NCCN4CCN(c5ccccc5Cl)CC4)ccc3c2c1=O	13782727	RORFUFVFDXKMOM-UHFFFAOYSA-N	472.380	3.122	0	1	JGAF	
O=C(c1ccccc1)N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1	40953536	KZPOSGMSPGCEQZ-UHFFFAOYSA-N	452.514	3.112	0	1	JGAF	
CNC(=O)CN1c2ccccc2N(C2CCN([C@@H]3CC[C@@H]4CCCC[C@@H]4C3)CC2)S1(=O)=O	49034296	VZLSLBVSXDAJEI-QKNQBKEWSA-N	460.644	3.127	0	1	JGAF	
CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)C(C)(C)C)CC3	82201421	WZGZVMGCBHPTMM-HNNXBMFYSA-N	467.570	3.078	0	1	JGAF	
CCCCNC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)ccc1OC	82213981	NCUKVHDYYQLJJU-JTHBVZDNSA-N	470.566	3.429	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2ccncc2)C[C@@H]1C	95687795	XGJDEMLFYZDHTE-LLJLJFOGSA-N	454.571	3.046	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1cncnc1)[C@@H](C)CO2	95691688	XOGLRDBIQQOPTC-YDIMBITNSA-N	483.613	3.221	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)Cc1cccnc1	95729875	GZXGVCWGUQOPSM-AXHZCLLHSA-N	450.583	3.396	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CN(C(=O)c2cccc(F)c2)C1	95865683	HJJPIQOVXITTTD-QHCPKHFHSA-N	463.553	3.479	0	1	JGAF	
COC(=O)C1CCN(c2ncc(Br)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1	96168735	GXZHLAKYJAXTBC-UHFFFAOYSA-N	498.381	3.444	0	1	JGAF	
COc1cc2nc(N3CCN(C(=O)c4ccc(C(C)=O)o4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC	103274359	HDPKXGPZKXRUAV-ROUUACIJSA-N	479.537	3.298	0	1	JGAF	
Cn1c(N2CCO[C@@H](c3ccc(C(=O)N4CCCCC4)cc3)C2)nc(-c2ccncc2F)cc1=O	113090474	HYRYLBCSMLHCIL-HSZRJFAPSA-N	477.540	3.185	0	1	JGAF	
O=S(=O)(NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1)c1ccc(Cl)cc1	117047822	FIIHKCWYSZRUAO-UHFFFAOYSA-N	483.941	3.115	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1CC[C@@H](N)[C@@H](F)CO1	205645952	GVRONTFMKDHPGJ-OUCADQQQSA-N	466.489	3.173	0	1	JGAF	
CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4c3OCC4)cc2)CC1	221284769	DRTLKFCHMJBTIW-UHFFFAOYSA-N	458.580	3.436	0	1	JGAF	
NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(Br)cn3)cc(F)c2F)[C@H]2C[C@H]2O1	226110423	WGEFTILQQIDJRD-LWGAZXOISA-N	455.234	3.273	0	1	JGAF	
C/C=C(/C)C(=O)O[C@@H]1C[C@](C)(O)[C@H](O)[C@H](OC(=O)/C(C)=C\C)[C@]2(C)CC[C@](O)(C(C)C)[C@@H]12	238732883	PJIWESAKWGDUTH-VHUOCRBCSA-N	452.588	3.061	0	1	JGAF	
CC[C@]1(c2ccccc2OCC(=O)N(C)C)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962662644	IUAZWRTYCYIBQL-KAYWLYCHSA-N	461.562	3.454	0	1	JGAF	
COc1cc2c(cc1OC)[C@@](C)(c1cc(C(=O)O)c(O)nc1C)N(C(=O)c1ccccc1N)CC2	963137274	HNCMSCGTSVLPOO-AREMUKBSSA-N	477.517	3.355	0	1	JGAF	
N=C(N)c1ccc(C[C@H]2NCCn3c2nc2cc(C4(C(=O)N5CCCCC5)CC4)ccc23)cc1	1772577472	IBSQBEOEOJNXDG-JOCHJYFZSA-N	456.594	3.251	0	1	JGAF	
CC(=O)N1CCN(C(=O)c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2C)CC1	1772616713	IDLSQLYKZOWCRN-VPUSJEBWSA-N	480.628	3.276	0	1	JGAF	
COCCN=c1nc(Oc2c(F)c(F)c(F)c(F)c2F)[nH]c(=NCc2cccc(F)c2)[nH]1	1857655436	UCPHWLJPHOUYCZ-UHFFFAOYSA-N	459.350	3.013	0	1	JGAF	
CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3nc(=N)[nH][nH]3)CC2)Cc2ccccc21	1911580170	NUJYYEAMPPTRFU-NRFANRHFSA-N	452.006	3.403	0	1	JGAF	
CC[C@H](CC[C@H](O)C=C[C@H]1[C@H](CC=CCCCC(=O)O)[C@@H](O)C[C@H]1OC(C)=O)OC(C)=O	2356313048	RPLPBOQMXRLFMI-WKOLOUIMSA-N	454.560	3.155	0	1	JGAF	
CC(C)(C)CC(=O)N[C@@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@@]21CCC(=O)NCCN1CCOCC1	2356313580	LLAIRUJARUUXLC-BKJLSBSTSA-N	479.706	3.103	0	1	JGAF	
CC1=C[C@H](CNS(=O)(=O)Cc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1	2356320905	WWGYLAYYOKGQLK-VXNXHJTFSA-N	461.672	3.125	0	1	JGAF	
OC[C@@H]1[C@H](O)C[C@H](NCc2cccc(Cl)c2)[C@@H]1Cc1ccnc(COc2ccccc2)n1	2356338137	OBARXWKEQZDMOD-NAVOZUGXSA-N	453.970	3.399	0	1	JGAF	
C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@H](OC(=O)C=Cc4ccccc4)[C@@H]4[C@H](CC[C@]3(C)[C@H](O)[C@H]2[C@H]1O)C4(C)C	2356542365	ZFZHLCYJAAZLGY-YMILOQKHSA-N	482.617	3.382	0	1	JGAF	
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](C(C)C)[C@@H]2[C@H]3O[C@@H](CC(C)=CCC[C@]3(C)O)[C@@H]2[C@@]1(C)OC(C)=O	2356808416	YTPBPAAOWBRCOL-FLECFAICSA-N	480.598	3.338	0	1	JGAF	
COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@H]4CNC(=O)CCCC(=O)O)nc(C)n2)cc1OC	2356842616	MWQIOIIHHFFMOJ-IHPCNDPISA-N	482.581	3.018	0	1	JGAF	
CCO[C@@H]1OC(C(=O)N2CCN(C)CC2)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO	13656852	IJZBNEAJHGLNJJ-WOIUINJBSA-N	456.505	3.228	0	3	JGAF	
CC(C)CNC(=O)c1c(NC(=O)c2ccccc2)sc2[nH]c(=O)n(-c3ccccc3)c(=O)c12	1642569	IWDJWKPZPVONOF-UHFFFAOYSA-N	462.531	3.379	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(C)cc1C)C(=O)[C@H]1CCCN21	8602807	HZGZZUPZOMGOSN-JOCHJYFZSA-N	484.622	3.288	0	1	JGAF	aggregator
COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1	13704577	WYHTUAPAMDIATI-INIZCTEOSA-N	476.316	3.188	0	1	JGAF	
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCO)c1)C(C)C	14967515	MOFNHEDQVLWLOH-SWUCNREESA-N	466.663	3.292	0	1	JGAF	
O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccc5c(c4)OCO5)ccc3NC(=O)[C@@H]2C1)c1cccs1	15709344	PODUZDXCLWVQNS-LPHOPBHVSA-N	475.526	3.499	0	1	JGAF	biogenic
CC(C)S(=O)(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1	26577691	JKPQSICCWOYJNL-UHFFFAOYSA-N	468.067	3.026	0	1	JGAF	
CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21	29125277	MCXHDZTWQNNSGF-KZOJKHPESA-N	482.566	3.052	0	1	JGAF	
CCOc1ccc(CCNCCCSCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1	34946177	LWKNIOKRJFVQBE-NRFANRHFSA-N	491.679	3.273	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccc(Cl)cc2)[C@H](N)CC3)c1	68245445	LDNOZCUSVDKDHB-FGZHOGPDSA-N	475.014	3.031	0	1	JGAF	
COc1cc(-c2nc3c(NCCCc4ccccc4)ncnc3n2CCNC(C)=O)ccc1O	82179794	IOOXTZFCOBUTAB-UHFFFAOYSA-N	460.538	3.388	0	1	JGAF	
Cc1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2CCCN2CCOCC2)cc1Cl	82191127	PZWQDSCGWDVZCI-KRWDZBQOSA-N	499.015	3.068	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1	95699752	ZGQISZBVCMDRCA-IECBHUPTSA-N	485.625	3.144	0	1	JGAF	
Cc1cccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5cccc(F)c5)CC(=O)N4[C@H]3CO)cc2)c1	95795464	CZBKXPNWISBRTA-USZFVNFHSA-N	480.561	3.161	0	1	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccccc2)O1)NCc1ccccc1Cl	95885046	YSPVRFADPQHAEU-CJTFWIGWSA-N	458.986	3.156	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccc(F)cc3)O[C@H]1CO2	95889013	DTVQAHBPPDFSER-LSWJPFSZSA-N	498.555	3.054	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H]2O[C@H](CC(=O)NC3CCC3)CC[C@@H]21	95892108	YQKQVGSXJQSTBB-UMXIMWEHSA-N	491.588	3.307	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1	95900477	TUZKBHQBMODFEV-HJBWUJCXSA-N	451.523	3.241	0	1	JGAF	
CCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1	95900838	UMXSQZGGXDMCPL-YZBYQZESSA-N	457.502	3.380	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2)NC1CCCC1	95902111	GFIPGJIGSRXJBU-HJBWUJCXSA-N	457.571	3.148	0	1	JGAF	
CCCCc1nc2ccn(C(N)=O)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	103186180	URDHBTMRAHIDEU-UHFFFAOYSA-N	468.521	3.363	0	1	JGAF	
COC[C@H]1CCCN1c1ncc(F)c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1	261154843	PRLKEIDEQILENP-LDQXTDLNSA-N	457.550	3.086	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@H](C)CC)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1	299875966	DVKVJGKTWFOAHG-JMJGKCIBSA-N	492.657	3.336	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](C)CO	299887983	ZSFAYVWGMIADLB-UCNVEGJOSA-N	485.650	3.398	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=S)NCCCN(C)C)c(=O)c3ccccc23)c(O)c1	587668802	FGYHOVBHKLJRDJ-UHFFFAOYSA-N	453.612	3.290	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCCO3)N[C@@H](C)Cc2cc(Br)c(F)cc21	587833090	FMLQVGLAKVNCTC-AMXDTQDGSA-N	478.314	3.269	0	1	JGAF	
CN1CCc2c(Br)cccc2[C@H]1[C@@H]1CCN(C(=O)CNC(=O)OC(C)(C)C)C1	963289208	JRDXWFVLYPBAFU-AUUYWEPGSA-N	452.393	3.351	0	1	JGAF	
COc1cc2c(cc1OC)C1(C[C@H]3COC[C@@H](C1)N3C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963778553	SFXZJDWJOVUVRH-NNGJEXKRSA-N	489.572	3.141	0	1	JGAF	
CC1(C)O[C@H](C(=O)Nc2nc3ccccc3s2)[C@@H](C(=O)N2CCN(c3ccccc3)CC2)O1	1772656138	DFSMBPNQUAVUBS-PMACEKPBSA-N	466.563	3.104	0	1	JGAF	
O=S(=O)(c1ccc2c(c1)nc(COc1ccc(Cl)cc1)n2C[C@H]1CCCO1)N1CCOCC1	6467682	CTRNPUJHBAOWFH-LJQANCHMSA-N	491.997	3.469	0	3	JGAF	
CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3cc(F)c(F)cc3NC(=O)[C@@]12C	36387234	JHLPQHLUHKVDBL-VGXCQOEWSA-N	456.445	3.369	0	3	JGAF	
COc1cc(CNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)cc(OC)c1OC	768508	SUTKPAGXBPIWBA-RTWAWAEBSA-N	494.544	3.422	0	1	JGAF	
Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCCCN3C[C@@H](C)C[C@H](C)C3)cc1CC2	9441761	JEHXGTBWYZBLAG-OALUTQOASA-N	481.641	3.270	0	1	JGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C3CCN(C(=O)CC(C)C)CC3)cc2)cc1	13863407	UYFGGWJRPCRSHW-DEOSSOPVSA-N	488.606	3.378	0	1	JGAF	
N=C(N)c1ccc2[nH]c(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4cccc(N)c4)c3O)nc2c1	14956860	IIMYBQWIPLDUKU-MRXNPFEDSA-N	459.462	3.112	0	1	JGAF	
COC(=O)C1=CC(/C(=C\CCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)OC)c2)=C[C@H](C)[C@H]1OC	28711651	YPGRXCMRZNROLB-JKEUWDNJSA-N	496.564	3.020	0	1	JGAF	
CCN1C(=O)[C@H]2[C@@H](N=C(OC)N2Cc2ccc(OC)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12	40940004	YOYQLJRCQMNQJR-QIJUGHKUSA-N	481.984	3.006	0	1	JGAF	
COc1cc(C(C)C)c(Oc2cnc(NCCNC(C)=O)nc2N)cc1I	40954395	GGWJLMLTKXSELO-UHFFFAOYSA-N	485.326	3.136	0	1	JGAF	
CCCc1cnc(N2CCC(Oc3ccn(-c4ccc(S(C)(=O)=O)cc4)c(=O)c3)CC2)nc1	59067530	GDTSICWGIITHJS-UHFFFAOYSA-N	468.579	3.031	0	1	JGAF	
COc1ccc(C(=O)N2CCN(Cc3cn(-c4cc(C)nc5ccc(OC)cc45)nn3)CC2)cc1	71280643	HVWLEZDQJJZMIT-UHFFFAOYSA-N	472.549	3.099	0	1	JGAF	
CC(C)=CCc1cc(C(=O)Nc2cc3ccc(O[C@@H]4OC[C@@H](O)[C@H]4O)c(C)c3oc2=O)ccc1O	71319052	RMWBGIKKVUNBIS-MZEQIWSPSA-N	481.501	3.025	0	1	JGAF	
CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C)C(=O)N[C@@H]3CCCCNC3=O)co2)cc1	82070458	QSBBPXNWYBUWGK-FXAWDEMLSA-N	470.570	3.204	0	1	JGAF	
COc1cc2nc(NCCc3ccc(O)cc3)nc(NCCCN3CCOCC3)c2cc1OC	82119734	YTINLACUUGLLEN-UHFFFAOYSA-N	467.570	3.141	0	1	JGAF	
COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)CCN3)cc1	82204716	JPMGNBVYRSJXMX-UHFFFAOYSA-N	475.332	3.189	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(C(=O)C2CC2)C[C@@H]1C	95661511	GMSPGMPHRJPROC-AUSJPIAWSA-N	499.530	3.320	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(C)=O)C[C@H](C)[C@@H](OC)CN(C)C3=O)c1	95662858	XDWOCQWPOHNHHX-ATLLOTDBSA-N	497.592	3.300	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cncnc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95680482	JOIQTQSMOOZUOJ-IECBHUPTSA-N	498.628	3.014	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN[C@@H](C)CO2	95688091	YUATXDIODQVPDV-HKARXFIJSA-N	455.555	3.041	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCCCC5)C[C@H]34)cc2)c1	95797416	IWDQWLXVEJALSO-SLQPCKNISA-N	489.616	3.133	0	1	JGAF	
Cc1nc(-c2ccccc2)sc1C(=O)[C@@H]1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1	100269949	IKRZRJHXPDGMHK-WOJBJXKFSA-N	495.626	3.464	0	1	JGAF	
COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@@]34O[C@](OC)(CC[C@@]3(C)[C@H]1C2)OC4(C)C	100772614	ZVFMDVFPBVFGPG-MMBBWTLASA-N	474.550	3.413	0	1	JGAF	endogenous,in-man
CCOCC[C@]1(Oc2ccc(Oc3ccc(-c4ccccc4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O	101009813	RBXJTRGTMYPRKK-YIXXDRMTSA-N	474.513	3.243	0	1	JGAF	
CCCCNc1ncc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1	103239217	MNAFIBDUOJAZPP-RVWIWJKTSA-N	468.602	3.493	0	1	JGAF	
CS(=O)(=O)c1ccc(-c2ccc3cnc(Nc4cnccc4N4CCC[C@H](N)C4)n3n2)c(F)c1	142899877	KIXOWPYWELTQEV-HNNXBMFYSA-N	481.557	3.005	0	1	JGAF	
O=C(O)CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@H](N3CCCC3)CCC[C@H]21	144475316	SBGQLPAJVNLQHT-YOSAUDMPSA-N	496.435	3.457	0	1	JGAF	
CCOC(=O)[C@@H]1[C@H](c2ccc(C)cc2)N(N=O)[C@H](c2ccc(C)cc2)[C@@H](C(=O)OCC)S1(=O)=O	169306008	QKPWVFBYPJDGJQ-LRSLUSHPSA-N	488.562	3.361	0	1	JGAF	
O=C(NC1CCC(O)CC1)[C@@H]1NC[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F	169700236	QTYORMVOOUGMHF-ACHCXRFZSA-N	492.378	3.498	0	1	JGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC[C@@]5(CCCN5)C4=O)cn3)nc2n1C1CCCC1	205545921	NWPCVRCQSLMEDM-SANMLTNESA-N	488.596	3.246	0	1	JGAF	
COc1nc(NCCc2ccc(OC(F)F)cc2)nc(-c2ccc(Cl)c(OCC(N)=O)c2)n1	206777975	ZRGQVOYMWOGRFH-UHFFFAOYSA-N	479.871	3.321	0	1	JGAF	
C/C=C(\C)C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2OC(=O)/C(C)=C/C)OC1=O	222910835	SXWMMXLLUPPRDM-MJEOIREYSA-N	460.523	3.409	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)N(C)CC(=O)O)cc2)N1	587839487	HILMLHIKOONGEH-MPBGBICISA-N	485.375	3.091	0	1	JGAF	
CC(C)(CC(=O)O)CC(=O)N[C@H]1C[C@@H]2C(=O)Nc3ccc(C=Cc4ccccc4)cc3C(=O)N2C1	2356341322	LODYMHUZKDXWBV-SIKLNZKXSA-N	475.545	3.399	0	1	JGAF	
CN(C)c1ccc(C(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ccccc3)CC2)cc1	2356755331	BATUNPKYOSSWNL-OASJLCFRSA-N	461.654	3.015	0	1	JGAF	
CC(=CC=C[C@H](C)CC(C)(C)[C@@H]1O[C@H](C)[C@H](O)[C@@H]1C)[C@@H]1O[C@H](CC(=O)O)C[C@@H](O)[C@@]1(C)O	2356803735	XJFIRHCAKJOGKG-ZZENDNJASA-N	454.604	3.070	0	1	JGAF	
COc1cc(NC(=O)Cn2nc(Cc3cccnc3)c3ccccc3c2=O)cc(OC)c1OC	8604326	YGRDCBPQGLCPCU-UHFFFAOYSA-N	460.490	3.047	0	3	JGAF	
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1	4296533	DABIOTXAVASCOQ-OAOOKAIFSA-N	471.941	3.186	0	1	JGAF	
CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)C[C@H](C(=O)O)c1ccccc12	26399348	VIJHIGPQZGYZNS-LADGPHEKSA-N	491.632	3.364	0	1	JGAF	
O=C(CCCC(=O)OCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc(Cl)c(Cl)c1	27725275	POKLRFBZRALDRW-UHFFFAOYSA-N	485.345	3.125	0	1	JGAF	
CCO/C(O)=C1\C(COCCN2CCNCC2)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	29409872	NMYFLQRKVNFIIH-PZJQAWQVSA-N	477.989	3.053	0	1	JGAF	
O=C(COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1)NCc1ccccc1Cl	29470968	JLYPQULJJQZYTM-NRFANRHFSA-N	484.980	3.444	0	1	JGAF	
Cc1nsc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@@H](C)CO)c2)n1	35985195	KYQOLZXTIQNKMX-AWEZNQCLSA-N	468.535	3.497	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccccc2)CC[C@@H](N[C@@H]2CCOC[C@H]2F)C1	66097552	KLTDSWXNEIJHCK-WSCOWDHUSA-N	457.590	3.023	0	1	JGAF	
CCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1	72109374	SEVGGLORRBRKBR-UHFFFAOYSA-N	471.623	3.315	0	1	JGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCNCC2)cs1	82069152	ZGACQYGZISSKHC-NRFANRHFSA-N	478.618	3.372	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95680596	AIQFTOWLBKOXQO-SRGWNRLKSA-N	485.556	3.431	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C3=CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95702577	AONCZUODVALRMV-SVMVAKDDSA-N	458.603	3.309	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1	95888367	PIZROLGKRQBPIO-KJXAQDMKSA-N	465.550	3.236	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@@H]1CO2	95892954	YBRLGVDHYMUGPQ-RAHFMFPQSA-N	494.592	3.476	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2)c1cccnc1	95901546	AAXDVORIQTTZBB-HXCADUBKSA-N	499.567	3.303	0	1	JGAF	
CN(CCOc1ccc([C@@H]2N(Cc3ccccc3)C(=O)CS2(=O)=O)cc1)c1ccccn1	96906734	RLLGPACPHJJJSU-XMMPIXPASA-N	451.548	3.053	0	1	JGAF	
CC(C)[C@H]1CN(C[C@H]2CCCN2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1	116186226	LXQQKUPLQXPQBI-DYESRHJHSA-N	489.559	3.339	0	1	JGAF	
COc1ccc2c(OCc3nnc4ccc(-c5cnn(C6CCNCC6)c5)nn34)ccnc2c1	140159493	YYEMTPNNHNVXBN-UHFFFAOYSA-N	456.510	3.048	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1cccc2cccnc12)C(C)C	144946905	FIYCTXVMDAYJKR-OWSXEPHWSA-N	473.577	3.006	0	1	JGAF	
C[C@H]([C@@H](O)CC[C@@H](C)C(=O)O)[C@H]1C[C@H](O)[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	169621732	VGNZMUUOSGBGGA-XDAQEWPQSA-N	466.659	3.446	0	1	JGAF	
N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/COc3ccc(F)cc3C(=O)N2)CC1	205119298	YEZBRLBGPXQRSP-SNDJDQCESA-N	469.900	3.320	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3nc([C@H]4CC[C@@H](O)CC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	586896153	IIQDLTUFRQHFHR-MAEOIBBWSA-N	481.578	3.180	0	1	JGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(Cl)c(Cl)nc4[nH]3)c2c1)N1CCOCC1	586956929	KMKJRNVEQQATKS-UHFFFAOYSA-N	480.333	3.206	0	1	JGAF	
C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(S(N)(=O)=O)cc3[nH]2)C[C@@H](C)O1	586970390	YYTJILKASXOQHS-ZIAGYGMSSA-N	484.607	3.059	0	1	JGAF	
O=S(=O)(O)c1ccc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c2c1	587168420	VMEURLZBRBQBBV-UHFFFAOYSA-N	453.498	3.478	0	1	JGAF	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	587367921	AMCAUJSPRNACOK-QPBSTTSFSA-N	455.530	3.432	0	1	JGAF	
COc1cc2c3c(c1)O[C@]1(C(=O)[C@@H](c4ccc(O)cc4)Oc4cc(OC)cc(O)c41)[C@@H](C2)C3=O	587456140	SAVZVVOKDZVEDP-BQVXCWBNSA-N	460.438	3.461	0	1	JGAF	
COC(=O)C[C@]1(CNC(=O)OCc2ccccc2)c2c(ccc(OC)c2OC)C[C@H](C)N1C	962642754	ZUFNINMTFFAMST-GKVSMKOHSA-N	456.539	3.265	0	1	JGAF	
CN(CCO)C(=O)CN1CC=C(c2[nH]c3nccc4c3c2CN(C)c2ccc(F)cc2-4)C(C)(C)C1	1772592158	GERYEJDQVFSXSN-UHFFFAOYSA-N	477.584	3.495	0	1	JGAF	
C[C@@H]1COCCN1c1nc(N2CC[C@H]3COC[C@@H]3C2)nc2[nH]c(-c3cccc4[nH]ccc34)nc12	1772625165	ZMPIPOHWMDLLKV-IKGGRYGDSA-N	459.554	3.199	0	1	JGAF	
CNC(=O)c1cc(Oc2ccc(NC(=O)c3nn(-c4ccccc4)c(=O)cc3C)cc2F)ccn1	1911580512	RJLHECDSQZUWBF-UHFFFAOYSA-N	473.464	3.479	0	1	JGAF	
N[C@H](CS[C@@H](C=CC=CC=CCC=CCCCCCO)[C@H](O)CCCC(=O)O)C(=O)O	2356305733	BJRMBXPQAMDCMG-NJYVYQBISA-N	455.617	3.284	0	1	JGAF	
COC1=C(C(=O)OCCN(C)C)[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2[C@H](C)O1	2356462871	HTVYZQDNQXGFOF-CDYWNXMYSA-N	469.582	3.093	0	1	JGAF	
CCOC(=O)C1=CC(=CCN2C=CNC2)c2c(cc3c(c2OC)C[C@H]([C@](C)(O)C2CCCC2)O3)O1	2356816397	DAQVZIRKRRZHHM-YIXXDRMTSA-N	482.577	3.497	0	1	JGAF	
O=C(C[C@H]1CCNC[C@H]1Cc1cc(CN2CCN(c3ccccc3)CC2)on1)Nc1nccs1	2356824067	GROGTLRYOYOZSI-WOJBJXKFSA-N	480.638	3.250	0	1	JGAF	
CCOc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1	3022405	INRJFMXJTVZPQL-UHFFFAOYSA-N	464.515	3.004	0	3	JGAF	
CC(C)C[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N[C@H]1CCCc2ccccc21	6577207	NPXLKOSCHJDLOI-PMACEKPBSA-N	471.579	3.018	0	3	JGAF	aggregator
Cc1ccccc1Cn1cc(CN2[C@H](C)COc3cc(Br)ccc3S2(=O)=O)nn1	96020667	WIPAPAWQMYHKBY-OAHLLOKOSA-N	477.384	3.369	0	3	JGAF	
CNC(=O)CN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Cc2c1cccc2C(F)(F)F	13450757	LREXKLXPBKWJTJ-HRAATJIYSA-N	464.440	3.065	0	1	JGAF	
Cc1c(Cn2ccnc2)n(CCNS(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)O)cc12	26827678	YOGCBYUVQAPWRU-UHFFFAOYSA-N	456.499	3.010	0	1	JGAF	
CCCCN(C)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)c1ccccc1	29560557	QFIYDPSUTMHADW-GSDHBNRESA-N	493.648	3.463	0	1	JGAF	
COc1cc(CC(=O)N2CCC(Nc3cccc(F)c3)CC2)ccc1CN1CCN[C@@H](C)C1	34849836	RZUVFLXHPIZOTG-IBGZPJMESA-N	454.590	3.274	0	1	JGAF	
COc1ccccc1N1CCN(C[C@H](O)CN2CCC(c3ccccc3)(c3ccccc3)C2=O)CC1	45287346	IBICLESDPXEYIU-SANMLTNESA-N	485.628	3.397	0	1	JGAF	
COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4c(OC)cccc4nc3OC)CC2)c1	64447602	WGCRFVGVSDZENL-UHFFFAOYSA-N	453.499	3.018	0	1	JGAF	
Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1[C@@H](O)c1ccccc1	72111372	RZCUSDQPWCTHIF-QFIPXVFZSA-N	460.939	3.395	0	1	JGAF	
COc1ccc([C@@H]2C(c3ccccc3)=NN(c3ccccc3)C23C(=O)N(C)C(=O)N(C)C3=O)cc1	72116899	LKQMVSZNJQLGBZ-JOCHJYFZSA-N	468.513	3.493	0	1	JGAF	
Cc1sc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1	72118195	OYQCMVGIBJEEOT-OSKXVONFSA-N	450.553	3.030	0	1	JGAF	
Cc1ccccc1-c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)OCCOCCN(C)C)co1	82074618	KYPPPCHQXYHTBE-XMMPIXPASA-N	495.576	3.087	0	1	JGAF	
COc1ccc(CCNc2nc(N3CCC(O)CC3)nc3cc(OC)c(OC)cc23)cc1OC	82127892	LGFLDQXDAVCDRZ-UHFFFAOYSA-N	468.554	3.280	0	1	JGAF	
N[C@@H](CC(=O)N1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1)Cc1cc(F)c(F)cc1F	84690558	BNVVNCVXADUCNT-OAHLLOKOSA-N	489.416	3.247	0	1	JGAF	
O=C(NCC1CCOCC1)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12	95593534	SBMZVMAQHHRTLR-UHFFFAOYSA-N	470.533	3.283	0	1	JGAF	
Cc1[nH]c2ccccc2c1CC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1	95601798	YMCBXHFVKVRYKO-UHFFFAOYSA-N	497.603	3.288	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CC1CC1)CC31CCN(Cc2cncnc2)CC1	95663033	QIZMBGFHZFMICN-HSZRJFAPSA-N	475.593	3.176	0	1	JGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CC2CCCC2)O1)NCc1ccc(Cl)cc1	95797159	CRLLQFKYKMFPBK-ODAXIHTASA-N	451.007	3.146	0	1	JGAF	
O=C(NC1CCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]2N1Cc1ccncc1	95879918	LYDHUFLUDWEMTE-PKCXZMTBSA-N	496.611	3.246	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Cc4cccs4)cc3C(=O)N2C)O1	95891604	OTQDEBLEGXOUAD-NQSCKRDGSA-N	485.606	3.226	0	1	JGAF	
Cc1ccc(NC(=O)[C@H](COC(C)C)Oc2ncnc3c2cnn3-c2ncccc2Cl)nc1	95921149	AAGISEXHOPCAHZ-KRWDZBQOSA-N	467.917	3.378	0	1	JGAF	in-vitro
CNCc1ccc(C2=NO[C@H](c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)C2)cc1	96273299	QMOZBCQSKGXIJE-QFIPXVFZSA-N	465.579	3.493	0	1	JGAF	
O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCNCC2)cc1F	96930115	RKZRPSWAPRWMOL-VWLOTQADSA-N	486.551	3.091	0	1	JGAF	
NS(=O)(=O)c1ccc(OCCCN2CCC([C@@](O)(c3ccccn3)C3CCCC3)CC2)cc1	103256812	NQXVDDGKDJESCO-RUZDIDTESA-N	473.639	3.288	0	1	JGAF	
O=C(Cn1ccc(C(F)(F)F)n1)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1	143789966	HJNKVIYKENHVBP-UHFFFAOYSA-N	461.473	3.251	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)O[C@H](OCC(C)C)CC4	299828807	HHYFHDAIEKAMGN-HOFKKMOUSA-N	476.529	3.403	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1cc(S(C)(=O)=O)ccc1F	963154392	XJQLFMWNEOCOJV-GJZGRUSLSA-N	456.517	3.022	0	1	JGAF	
COCCOC[C@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12	963731931	RGDNOGYCSSUIGH-AREMUKBSSA-N	466.534	3.331	0	1	JGAF	
C[C@H](C(=O)NC[C@@H](C)O)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1	1772621415	QFLBKOYCTHTQES-ZRAXVTTISA-N	475.536	3.374	0	1	JGAF	
CC(C)(C)c1cc(C(=O)NCc2ccc(C(=O)NCCNC(=N)N)cc2)cc(C(C)(C)C)c1	1772623166	UUXZOTSKXJTWHW-UHFFFAOYSA-N	451.615	3.424	0	1	JGAF	
COc1ccc(C2=NN(C3CN(c4[nH]c(=N)nc5sccc45)C3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC	1857561483	TZSRFHRXKKCOOX-DLBZAZTESA-N	490.589	3.139	0	1	JGAF	
COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)COC4)cc2OC)cc1F	1857606472	CGUIMOJDNVTHCJ-UHFFFAOYSA-N	463.469	3.201	0	1	JGAF	
Cc1c(C(=O)N2CCC(F)(c3ccc(Cl)cc3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857616254	IJMOIHOKEVCORV-UHFFFAOYSA-N	454.893	3.271	0	1	JGAF	
COc1cc([C@@H]2c3cc4c(cc3C[C@@H](COC(C)=O)[C@@H]2COC(C)=O)OCO4)cc(OC)c1O	2356553877	GLRUMQMKXILLFB-WVMBUTMQSA-N	472.490	3.185	0	1	JGAF	
CCO[C@H](C[C@@H](O)C(=O)OC)c1c(O)c(OC)c(C)c2c1Oc1c(C)cc(O)cc1OC2=O	2356809072	ANDMQMLAINBTIK-ZIAGYGMSSA-N	462.451	3.050	0	1	JGAF	
COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N2C)O1	203473624	LQPFATJUDYNKNL-FBBABVLZSA-N	453.495	3.274	0	3	JGAF	
CC(=O)N1CCC2(CC1)C[C@@H](NC[C@H]1CCCO1)c1cc(C(=O)N3CCCCC3)ccc1O2	787584	CFOCCYXEODFANV-FYYLOGMGSA-N	455.599	3.286	0	1	JGAF	
COc1cc(CCNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc(OC)c1	790996	ZHUNHZCWKBAAGB-UKILVPOCSA-N	496.608	3.033	0	1	JGAF	
COC(=O)NC(=O)C[C@@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cc(OC)ccc21	13601316	RNNOFCWJKUTPNQ-INIZCTEOSA-N	493.285	3.136	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2[C@@H]2c4cccc(Cl)c4CCN2C3=O)cc(OC)c1OC	13681255	XEKMPCJIWGFDKK-DXIQSLLYSA-N	498.963	3.438	0	1	JGAF	
NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@@H]3O5	26377789	ZYESGPQRGYSCFE-HLJLCZKJSA-N	457.574	3.074	0	1	JGAF	
CCOC(=O)C[C@@H](NC(=O)c1cccc(COc2cc(O)c(C(C)=O)cc2CC)c1)C(=O)OCC	28469493	XVCKMOKMFDOCKP-OAQYLSRUSA-N	485.533	3.351	0	1	JGAF	
CN[C@@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C	34553840	XBKQGAIXMWFMDE-JLQGGYICSA-N	498.668	3.354	0	1	JGAF	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)C(=O)[C@]31C	35780459	FBNICBOQSVVXBF-FMNDVPJASA-N	452.555	3.295	0	1	JGAF	biogenic
CS(=O)(=O)N1CC2(CCN(C(=O)Nc3cn(-c4ccccc4F)cn3)CC2)c2ccccc21	45286044	ZESLUYMEFDBGII-UHFFFAOYSA-N	469.542	3.357	0	1	JGAF	
COc1cc2nc(N3CC[C@@H](NC(C)=O)C3)nc(NCc3c(F)cccc3F)c2cc1OC	82129717	IJDQZQWBCBRGMF-CQSZACIVSA-N	457.481	3.252	0	1	JGAF	
O=C(CCC1CCCC1)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@@H](c1ccccc1)CN2	82210596	DHBPHOHJSMQABI-OAQYLSRUSA-N	459.550	3.377	0	1	JGAF	
CC[C@@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N(C)[C@H](CO)c3cccc(Cl)c3)c2)n1	89469463	YQLFTQIZTMLXKA-AZUAARDMSA-N	457.962	3.422	0	1	JGAF	
Nc1c(C(=O)NNC(=S)Nc2cccc(C(F)(F)F)c2)nnn1Cc1ccccc1Cl	95538724	IAYQSKJYARKBSL-UHFFFAOYSA-N	469.880	3.212	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccn1)[C@@H](C)CO2	95688242	CVXZYPWLHKSGAR-YDIMBITNSA-N	468.598	3.436	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C	95692190	WQZORWGHLUMPIH-WYEJZRMESA-N	487.641	3.268	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95699776	KOEXOIIEHYSPGP-MSYCTHLASA-N	493.670	3.464	0	1	JGAF	
CCC(=O)N1CC2(C1)CN(C(=O)Nc1ccccc1F)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	95865922	QUUSAINMZIGPRE-FQEVSTJZSA-N	466.513	3.387	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@H]1O2)c1ccc2c(c1)OCO2	95899770	MXUISHYECRQNCZ-BFAWKISMSA-N	494.544	3.065	0	1	JGAF	
Cc1ccc(S(=O)(=O)N2CCC(n3cc(CN4CCc5sccc5C4)nn3)CC2)cc1	96924150	JLMXSMNJIXKDGB-UHFFFAOYSA-N	457.625	3.232	0	1	JGAF	
COC(=O)c1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3ccccc3n(CCC(C)C)c1=O)N2	102051833	AZMMYIIBJQULQS-UHFFFAOYSA-N	469.519	3.101	0	1	JGAF	
O=C1NN(c2ccc(I)cc2)C(=O)/C1=C/c1ccc(Br)o1	116968574	CHXVQLIBHFWVNX-YRNVUSSQSA-N	459.037	3.108	0	1	JGAF	
CC/C(C)=C/C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)/C=C/[C@H](C)C2=O	147277327	YMEAIOHYSIGDJY-VCOIMRFZSA-N	464.599	3.468	0	1	JGAF	
O=C(O)CCCN1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]4Sc5nc(O)sc5[C@H](c5ccccc5)[C@H]34)[C@@H]2C1=O	195437493	RWVOQWRAWNRIMW-KLOQVGFESA-N	470.572	3.187	0	1	JGAF	
O=C(CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1)NCCCN1CCOCC1	203006863	CLVKQAUYXOAIRN-UHFFFAOYSA-N	490.612	3.335	0	1	JGAF	
NC(=O)[C@@H]1CCCN1CCOCC1[C@H]2CN(c3ncnc4scc(-c5ccccc5)c34)C[C@H]12	223009034	DKNPTUZVJGECMN-WFXMLNOXSA-N	463.607	3.007	0	1	JGAF	
CCCCNc1ncc(-c2ccc(C(=O)NC3CCN(C)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1	261184546	WZSUDZDKYJWJPS-XUTJKUGGSA-N	481.645	3.290	0	1	JGAF	
CC(=O)O[C@@H]1[C@@H](C)CCCC(C)=CCC[C@@](C)(O)C(=O)C[C@@H]2[C@H]1OC(=O)[C@@]2(O)C[C@@H]1CCCO1	299816697	MSLHPYQRTZTNEH-OGFKTOOJSA-N	480.598	3.017	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@H]2C(=O)N[C@H]2CCCCNC2=O)cc1	299874630	BRGGMZKQGQFAKM-JAXLGGSGSA-N	472.948	3.422	0	1	JGAF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)c(Cl)nc2[nH]1	586935781	ITCMUOOJQMCJHK-GFCCVEGCSA-N	497.813	3.372	0	1	JGAF	
N[C@H](N=O)c1ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2c1	586951202	KPAPRTNWOVUMJK-MRXNPFEDSA-N	450.318	3.157	0	1	JGAF	
Cc1c(I)cnn1[C@@H](C)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	587183115	VNFGWMOJOCNYLV-NSHDSACASA-N	475.294	3.341	0	1	JGAF	
CS(=O)(=O)c1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccccc3)C2)cc1	653760651	MSIUEGZCHSPMEQ-JOCHJYFZSA-N	455.561	3.093	0	1	JGAF	
CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CC(F)(F)CN)c2n1	653858596	BMPPDFZFSRZMRS-UHFFFAOYSA-N	486.910	3.207	0	1	JGAF	
Cc1cc2c(cc1O)[C@]1(N[C@H](C(=O)O)C2)[C@@H](N)CCc2ccccc2[C@@H]1CC(=O)OC(C)(C)C	963493724	WTAGGGWUMNRHIO-FQKWEETJSA-N	466.578	3.284	0	1	JGAF	
NC(=O)c1cc(Cl)c2c(Cl)c(I)n([C@H]3CCCNCC3)c2n1	1772628845	LCPFTSAYXQZOCT-ZETCQYMHSA-N	453.111	3.361	0	1	JGAF	
CC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1	1857543491	ZEEGVTKARNWBCK-UHFFFAOYSA-N	491.621	3.172	0	1	JGAF	
COc1ccc(-c2ccc3[nH]cc(-c4nnc(C)o4)c(=NCCN4CCOCC4)c3c2)cc1OC	1857546960	JSLJMLAIZXVUSD-UHFFFAOYSA-N	475.549	3.443	0	1	JGAF	
O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1cccc(F)c1)C2	1857576746	KCFDVNIFNJKLJL-HSZRJFAPSA-N	493.604	3.235	0	1	JGAF	
CC(C)C[C@H](C(=O)N[C@@H]1C(=O)N2CCCC[C@@H]2C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)N(C)C	2356403138	AEWVWPYCYATNGW-NGSHPTGOSA-N	498.668	3.033	0	1	JGAF	
CCC(=O)CC[C@H](C=C[C@H]1[C@H](CC=CCCCC(=O)O)[C@H](O)C[C@H]1OC(C)=O)OC(C)=O	2356815166	CPIJHEBONZDQHV-BMXMUORJSA-N	452.544	3.364	0	1	JGAF	
COc1ccc(CCN2[C](N)C(C(=O)N[C@H](C)c3ccccc3)=Cc3c2nc2ccccn2c3=O)cc1	2356857280	HGLDDHREXWGCDZ-LJQANCHMSA-N	494.575	3.475	0	1	JGAF	
CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]432)[C@@]1(C)/C=C\C(=O)O	31768644	GUIYORVNNIUEBH-SXMAHZFBSA-N	472.534	3.445	0	3	JGAF	
CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)NCCN2CCOCC2)cc1	4040951	RXUNCSGGDZPNHH-GGAORHGYSA-N	474.964	3.085	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCOCCO	4152568	ZBFZPEBSSLGLCM-FPOVZHCZSA-N	450.894	3.095	0	1	JGAF	
COc1cc2ncnc(N3CCN(C(=S)NCc4ccc(Cl)cc4)CC3)c2cc1OC	13491510	KVSCJEFMRSEDOZ-UHFFFAOYSA-N	457.987	3.497	0	1	JGAF	
O=C(O)c1ccc2c(c1)[C@H](SCCNS(=O)(=O)c1cccnc1)c1ccccc1CO2	13726960	WRJNCTCXXBJSPT-OAQYLSRUSA-N	456.545	3.473	0	1	JGAF	
COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCn4ccnc4)CC(=O)N32)c1	16032465	IOWQGRRXZHHWQO-ZEQKJWHPSA-N	469.545	3.148	0	1	JGAF	biogenic
CCOC(=O)C(Cl)(Cl)[S@](=NS(=O)(=O)c1ccccc1)NC(=O)c1ccccc1	17222082	QYUQMGIVAWCGQK-HHHXNRCGSA-N	463.364	3.217	0	1	JGAF	
CN1CCC[C@H](C(=O)N2CCN(c3nccc(NCc4ccc(Cl)cc4Cl)n3)CC2)C1	28565937	SUNFDEDXSUIBJX-KRWDZBQOSA-N	463.413	3.386	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)CC[C@@H](N[C@H]2CCOC[C@H]2F)C1	66139844	PRUKKTLZRBLYOU-RNHWLBMWSA-N	453.599	3.118	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C(=O)OC[C@H]3CCCN3C)C(C)C)cs2)c1	82082616	PIIYVZZDLYAYFP-UZLBHIALSA-N	461.584	3.219	0	1	JGAF	
O=C(NCCCC[C@H](CO)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)OCc1ccccc1	82085015	WDDJEZPHWYITMR-LJQANCHMSA-N	481.505	3.258	0	1	JGAF	
COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2ccc(-c3ccncc3OC)n2n1	95575610	UIFHDCIICKTEAL-UHFFFAOYSA-N	487.564	3.217	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCOCC2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O	95700635	SDCWBLAJCYAZPV-HHJKRLRDSA-N	485.600	3.466	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)CC1CCOCC1	95731858	IPGCYDACBMVSLM-MPCDZSKCSA-N	485.600	3.466	0	1	JGAF	
COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC1CCOCC1)O2	95735279	BVGZNQUUZDWJPB-XMERXJNXSA-N	497.636	3.336	0	1	JGAF	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NC3CCCC3)O[C@H]1CO2	95892196	MKXCVZPOTXSELT-UZKOGDIHSA-N	457.571	3.111	0	1	JGAF	
CS(=O)(=O)c1ccc(-c2ccc(C3(Cc4nnn[nH]4)C4CC5CC3CC(C4)C5O)cc2)cc1	103237617	RFNSODDXXMZWLZ-UHFFFAOYSA-N	464.591	3.178	0	1	JGAF	
CNCCOc1cccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c1	114349661	ZDDHVWIKFYVEKR-UHFFFAOYSA-N	470.533	3.191	0	1	JGAF	
CCCc1cnc(N2CCC(Oc3cc(C)n(-c4ccc(S(C)(=O)=O)cc4)c(=O)c3)CC2)nc1	118657808	SBRGOWYOZCWPBN-UHFFFAOYSA-N	482.606	3.340	0	1	JGAF	
CNc1nc(Cl)c(Cl)c(N2CCN(CCC3CCC(NC(=O)N(C)C)CC3)CC2)n1	147087340	HLQCCYMMQYUZFZ-UHFFFAOYSA-N	458.438	3.167	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](N)C[C@@](C)(F)C1	169699322	RJKKAGLRNOTBNA-WIUDPPPLSA-N	479.532	3.312	0	1	JGAF	
CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)C[C@@H](C)O3)cc1	206068550	FKTCSAWCIGEWMN-DNIBBAEWSA-N	481.010	3.496	0	1	JGAF	
Cc1ccc(C(=O)N2CCOC[C@H]2Cc2cc(-c3ncon3)ccc2F)c(-n2nccn2)c1C	222125829	DADWYMXJDHTELJ-LJQANCHMSA-N	462.485	3.157	0	1	JGAF	
COc1cc([C@@H]2O[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@H]2OC)cc(OC)c1O	238742804	ZEFPDKIBPUPSFT-SQOUVECCSA-N	450.484	3.278	0	1	JGAF	
CS/C=C/C(=O)O[C@H]1C[C@](C)(OC(C)=O)C(=O)CC[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@@H]1C(C)C	238784070	KFHJHYHFVMXSJM-BLSMOUHASA-N	470.584	3.211	0	1	JGAF	
COc1c(OCC2CC2)ncnc1N1CC[C@@H](Oc2ccc([C@H](C)NC(=O)c3cnco3)cc2)C1	261121409	JODSWWOTLXENIX-OXJNMPFZSA-N	479.537	3.411	0	1	JGAF	
CS(=O)(=O)c1ccc(C(=O)CCc2nc3cccc(I)c3[nH]2)cc1	586925557	HAVQNQFPZOIBKI-UHFFFAOYSA-N	454.289	3.387	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3c(Br)ccnc3[nH]2)C(C)C)cc1	586933941	ZSMAUAQHNNNDOR-MRXNPFEDSA-N	480.388	3.032	0	1	JGAF	
COC(=O)c1cc(Cl)c2[nH]c(-c3cc(S(=O)(=O)NC[C@H]4CCCO4)ccc3C)nc2c1	586946934	WGKKXZDKBPWIPO-CQSZACIVSA-N	463.943	3.436	0	1	JGAF	
N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(-n5cnnn5)cc4[nH]2)cn3C2CC2)C1	587172605	JUUHTOSKHOJNAV-OAHLLOKOSA-N	499.554	3.312	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)C(=O)OCC)CC2=O	587475838	MYSIUFSCKNBRRM-SSOJOUAXSA-N	475.538	3.438	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc2)N1	587841594	RLICMMJJJDTBBR-FKANQGBASA-N	485.375	3.137	0	1	JGAF	
Cn1c(SCCCN2C[C@H]3CCN(c4ccc(F)cc4)[C@H]3C2)nnc1-c1ccnc(O)c1	653725018	LHVNTWQOJGSYCB-XLIONFOSSA-N	454.575	3.415	0	1	JGAF	
C[C@@H]1Oc2ccc([C@]3(C)c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)cc2NC1=O	963138544	HYYWTHQDDYGDKI-KGHVGMSESA-N	459.524	3.372	0	1	JGAF	
COC(=O)[C@@]1(c2c[nH]c3ncccc23)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21	963176433	ICRYUYORVRPSCD-YJYMSZOUSA-N	453.804	3.251	0	1	JGAF	
CCOC(=O)N1CCN([C@H](C)[C@]2(c3cccs3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)CC1	963226104	DHZVPLSPZSNROB-VPWUQYKFSA-N	494.617	3.301	0	1	JGAF	
CC[C@@]1([C@@H](N=O)C(=O)OC)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12	963796780	UPPNIWCSDQNMGD-OZXSUGGESA-N	493.516	3.366	0	1	JGAF	
NS(=O)(=O)c1cccc(-c2nc(=NCc3ccccn3)c3c(-c4ccccc4)cccc3[nH]2)n1	1772627546	AEQCGWPDBPIBAU-UHFFFAOYSA-N	468.542	3.435	0	1	JGAF	
CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)nc(O)c4ccccc43)cnc2Cl)C1	1772648712	MDURPWFKFWBOHZ-HNNXBMFYSA-N	499.955	3.394	0	1	JGAF	
COc1cc(C(N)=O)cc2nc(NC(=O)c3ccccn3)n(CCCCNC(=O)OC(C)(C)C)c12	1857546585	SFVRMDXSRZOLCX-UHFFFAOYSA-N	482.541	3.096	0	1	JGAF	
CC(C)(CC(=O)O)CC(=O)N[C@@H]1C[C@@H]2C(=O)Nc3ccc(C=Cc4ccc(O)cc4)cc3C(=O)N2C1	2356854162	RMAWSHKVGCVKQU-XMSQKQJNSA-N	491.544	3.105	0	1	JGAF	
COC(=O)CCN(Cc1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1Br	61924401	VUIBOPJNYOLVRR-UHFFFAOYSA-N	472.357	3.220	0	3	JGAF	
CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21	764906	ZYSKVRHMDUQAOX-GMAHTHKFSA-N	493.608	3.069	0	1	JGAF	
C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1	5023263	ZGQCLCJGWIASEH-YADARESESA-N	476.529	3.478	0	1	JGAF	
O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](NCP(=O)(O)O)C1CCCCC1	26655401	PLBVLVOORHYKJM-VXKWHMMOSA-N	474.494	3.139	0	1	JGAF	
COC(=O)[C@@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2[C@@H]2OC(=O)OC[C@H]21)OCO3	29203756	CTCJCCNZNTZNQU-MGNXDGSBSA-N	472.446	3.200	0	1	JGAF	
C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3nccs3)ccnc12	33820010	BQLATTLKVFNXGN-OAHLLOKOSA-N	459.531	3.242	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C[C@@H](C)C(F)(F)F)CC[C@@H](N[C@H]2CCOC[C@H]2F)C1	66073733	DWWWMCPBDXIVTJ-RPAAPGJUSA-N	491.570	3.298	0	1	JGAF	
O=C(NCc1ccccc1)c1cnc(N2CCN(C(=O)c3c(F)cccc3F)CC2)nc1NC1CC1	72114441	BYUCJIDUOZDIRZ-UHFFFAOYSA-N	492.530	3.222	0	1	JGAF	
Cc1nc(-c2ccc(C)c(-c3ccc4c(c3)NC(=O)C43CCN(S(C)(=O)=O)CC3)c2)n[nH]1	73196934	JMDSVRMAYYSENE-UHFFFAOYSA-N	451.552	3.001	0	1	JGAF	
COc1ccc(-c2nc(Nc3cccc(NC(=O)NCCN4CCOCC4)c3)nc3[nH]cnc23)cc1	84634144	QZLRFASQVKCQKY-UHFFFAOYSA-N	488.552	3.226	0	1	JGAF	
O=C1N[C@@H]2[C@H](CCCCC(=O)n3[nH]c(COc4cc(Cl)cc(Cl)c4)cc3=O)SC[C@@H]2N1	95552496	AATCXFWFNLFLPB-BXWFABGCSA-N	485.393	3.428	0	1	JGAF	
CNc1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)cc3)[C@H](c3ccccc3)[C@@H](C(=O)OC)[C@@H](O)[C@@]21O	95553744	YXQHJBAHHCCSAR-GWNOIRNCSA-N	491.540	3.169	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C	95686996	BFTGCLOQSRGQAD-YTZAWJCFSA-N	454.571	3.046	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3Cl)ccc2OC[C@H](C)NC[C@@H]1C	95687567	HMHUEMPBPFWHKR-CKJXQJPGSA-N	496.029	3.234	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95687701	AKGRYRXGPVSFRJ-QZTZHPFYSA-N	467.566	3.291	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2ccncc2)C[C@@H]1C	95689262	BIISFJSDUGYLNA-RHGYRFJNSA-N	454.571	3.046	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CC1CCOCC1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95867459	RCCAWNPKHJWALP-JXQFQVJHSA-N	475.630	3.268	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1	95901751	XBPCNRNKOXKUQA-GRTAZNFBSA-N	464.562	3.169	0	1	JGAF	
Cc1[nH]c2c(c1C(=O)NCCCN1CCOCC1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21	96284770	MWDKQVZICDCEDA-PYCFMQQDSA-N	452.530	3.114	0	1	JGAF	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1ccc(OCC(=O)N2CCC[C@H](C)C2)cc1	103204477	SUCOXVPEAUWHQT-FYSMJZIKSA-N	470.566	3.295	0	1	JGAF	
CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cnccc12	148348512	QAZCMSKOLDNWLA-BEFAXECRSA-N	474.895	3.287	0	1	JGAF	
C[C@H]1CN(CC2CCOCC2)CCN1C(=O)N1Cc2c(NC(=O)c3ccccc3)n[nH]c2C1(C)C	149492565	RMRULEITVVBDGK-SFHVURJKSA-N	480.613	3.265	0	1	JGAF	
NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cccc(OCCCO)c4)c3)ncnc12	167965976	UWVYYAZEVUASFC-UHFFFAOYSA-N	471.517	3.354	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)c1	199680856	BIPXSEJLJGIGOE-DQEYMECFSA-N	480.634	3.124	0	1	JGAF	
Cc1ccc([C@@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)[C@@]2(C)CCCO2)o1	207374366	VWSXKWXISJLOQM-ISKFKSNPSA-N	453.495	3.057	0	1	JGAF	
O=c1c(F)c(-c2ccnc(NC3CCOCC3)n2)ccn1[C@@H](CO)c1ccc(Cl)c(F)c1	214093493	BDIRGDVPAXGXBM-IBGZPJMESA-N	462.884	3.410	0	1	JGAF	
C/C=C1/CN2[C@@H](C(=O)O)Cc3c([nH]c4ccccc34)[C@]2(C)C[C@]1(C)[C@@H](COC(C)=O)C(=O)OC	238770751	GNJQKYXSIVCTTN-MQVNOHTBSA-N	468.550	3.403	0	1	JGAF	
N#Cc1ncc2nc1OCCC=CCOc1ccc(OCCCCN3CCOCC3)cc1NC(=O)N2	253659146	JJLKNXAGGRUTCQ-UHFFFAOYSA-N	494.552	3.201	0	1	JGAF	
Cc1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)N5CCOCC5)C4)n3)c2c1	299826505	HOHOIGCAWSDCLK-JKSUJKDBSA-N	453.522	3.232	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccnc1SC	299882005	PANASJAAKCKNPC-OZROYSPXSA-N	471.623	3.127	0	1	JGAF	
COc1cc(Nc2cc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c(-c3nc4ccccc4s3)cn2)ccn1	473118029	KHBJHWCNMUVWBO-LMIJESTBSA-N	479.562	3.020	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	586945210	DDEMIRGVDMXHBE-QGZVFWFLSA-N	494.577	3.055	0	1	JGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4ccc(Br)cc4[nH]3)c2c1)N1CCOCC1	586956779	IBSBMLJXIHGTOH-UHFFFAOYSA-N	489.351	3.267	0	1	JGAF	
COC(=O)c1c(C)[nH]c(C(=O)C[C@]2(C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587789093	BXYNDQCEBIWYNU-STFLBKPXSA-N	495.345	3.495	0	1	JGAF	
CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(C)(C)[C@@]12N[C@H](C(=O)O)Cc1c2cnc2ccccc12	963228911	OTHOYASTARKIBJ-NJVGLYJLSA-N	497.592	3.485	0	1	JGAF	
Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(C(=O)C3CC3)cn4C)n2)cc1CN1C[C@](C)(O)CO1	1772570355	QLSIKNVCSGLJIF-SANMLTNESA-N	487.564	3.297	0	1	JGAF	
CCOC(=O)c1ccc(C[C@H](CCC(=O)NOCc2ccc(OC(C)=O)cc2)C(=O)O)cc1	1772589538	VRXBHERAAJKERJ-FQEVSTJZSA-N	457.479	3.060	0	1	JGAF	
COc1ccc(N(CCN2CCOCC2)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC	1857596220	YVWRPOSVNRQZQX-UHFFFAOYSA-N	483.565	3.271	0	1	JGAF	
Nc1cc(C(F)(F)F)ccc1NC(=O)Nc1cccc(S(=O)(=O)NCCCC(=O)O)c1	1857597740	MUIXXDLSFQTARW-UHFFFAOYSA-N	460.434	3.075	0	1	JGAF	
CN1CCN(c2cc3c4c(ccc(NS(=O)(=O)c5ccc(Cl)cc5)c4n2)N(C)C3=O)CC1	1857604750	GUBFNRREBZFIDH-UHFFFAOYSA-N	471.970	3.031	0	1	JGAF	
CC1=CC(=C[C@H](C)[C@]23OC(=O)C[C@]2(C)[C@@H]2C[C@]4(O)C[C@@H]5C(=O)OC(C)(C)[C@@H]5CC[C@H]4[C@@H]2O3)OC1=O	2356547036	WPNZMJDTCMVTEH-RSGKSYQXSA-N	486.561	3.177	0	1	JGAF	
C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1	13478902	ZBWKXWITSNGIQI-DKVZPOPRSA-N	488.544	3.029	0	3	JGAF	
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N2CCOCC2)c(OC)c1OC	768690	FRKWLHPBQLXHHZ-ICSRJNTNSA-N	460.914	3.316	0	1	JGAF	
CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc3N2C1	14972056	CLFQAGXAQMUIHM-KRWDZBQOSA-N	453.564	3.360	0	1	JGAF	
CC(C)(F)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(N)=O	26279367	ZSWNXMHSWWRAMR-JZWVFAODSA-N	466.557	3.352	0	1	JGAF	
COc1cc(C(C)C)c(Oc2cnc(NC[C@@H](C)O)nc2N)cc1I	40952939	LASOJZQWBVFRTA-SNVBAGLBSA-N	458.300	3.380	0	1	JGAF	
C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc(N2CCOC[C@H]2C)n1	49109515	VIICPZNFKCGPJK-QZTJIDSGSA-N	490.568	3.028	0	1	JGAF	
CCN(CC)S(=O)(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Br)c1	71295303	DQTJARKBAYAYBN-UHFFFAOYSA-N	496.431	3.229	0	1	JGAF	
CC[C@@H]1CCCCN1CCCNC(=O)CCc1nnc2c(=O)n(-c3cc(C)cc(C)c3)ccn12	71927993	UVKAKLZHAYSCGS-OAQYLSRUSA-N	464.614	3.200	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1	82198641	SMZWDOXNUXEBRZ-RJGXRXQPSA-N	492.657	3.336	0	1	JGAF	
C[C@@H]1CNc2c(NC(=O)CCc3cccnc3)c(=O)n(Cc3cccc4ccccc34)c(=O)n21	82212314	LHDLTFQNEXRDQH-QGZVFWFLSA-N	455.518	3.164	0	1	JGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C	82236602	SNOKLTKVFOCGGY-NHCUHLMSSA-N	493.048	3.156	0	1	JGAF	
CC(C)Oc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OC3CCCC3)O[C@H]2[C@@]1(C)F	95580128	RBUHSLKJGIYTRH-MTKSFRBZSA-N	471.426	3.304	0	1	JGAF	
COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCn2cc(-c3ccccc3OC)nn2)O[C@@H]1CO	95599757	RQHBGYFBWJICEJ-WSCWJOSJSA-N	481.553	3.083	0	1	JGAF	
COc1cccc(-c2ccc(CC[C@H]3O[C@H]4CC[C@H](CO)O[C@H]4C[C@@H]3NC(=O)CN(C)C)cc2)c1	95793593	OEFFGSUZBSCDCS-MMKSVXGCSA-N	482.621	3.039	0	1	JGAF	
COc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(NC(C)(C)C(=O)O)c2)c(OC)c1	96908632	RINOCMDJPRBIMQ-MDZDMXLPSA-N	480.539	3.409	0	1	JGAF	
Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2cccc(F)c2)n1	100097992	AYYZUHWODYUGMF-WOVMCDHWSA-N	452.490	3.004	0	1	JGAF	
CCOC(=O)c1ccc2c(O)c(C3=NS(=O)(=O)c4ccccc4N3)c(=O)n(CCC(C)C)c2c1	101036162	TYKZMYCXUMBYMW-UHFFFAOYSA-N	483.546	3.491	0	1	JGAF	
CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	140411237	PLXZQFAMWBCZEP-HXUWFJFHSA-N	470.307	3.321	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C	144956746	YVSLGVHZPIUKJU-SZFUDVHCSA-N	472.536	3.126	0	1	JGAF	
CCOC(=O)[C@@H]1C(CC)=Nc2ccccc2N=C1NC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O	169689402	QECDOTAGMRBKOP-VWKPWSFCSA-N	466.538	3.074	0	1	JGAF	
C[C@H](NC(=O)c1cnn(C)c1N)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1	169709620	NDEPBAXZJNYZRR-HNAYVOBHSA-N	486.523	3.190	0	1	JGAF	
CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(CCCCN4CCN(Cc5ccccc5)CC4)C(=O)[C@@H]31)[C@H](C)C2	253668300	XBSXKHOEIJSSGQ-USOHRUNRSA-N	493.648	3.103	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2c(C)nn(C)c2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587342871	QFABPWUBLMSDEO-WIOPSUGQSA-N	466.465	3.268	0	1	JGAF	
CCOC(=O)[C@@H]1CC(=O)[C@H](C(=O)C2CC2)[C@@]2(C1)N[C@@H](C)Cc1ccc(F)c(Br)c12	587800788	ZGTVHMUQMHGJMM-MNPYNBTKSA-N	466.347	3.455	0	1	JGAF	
CC(C)(O)[C@]1(c2ccc(OCCO)cc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962917676	GDVXFYYQXWRGNL-RPLLCQBOSA-N	479.529	3.169	0	1	JGAF	
CC[C@@H](CN1CC[C@@H](CNC(=O)/C=C/c2ccc(Cl)cc2)N[C@@H](CN)C1=O)c1ccccc1	1772579711	CNWLCDIGGDAHHY-DMSVKKDKSA-N	469.029	3.181	0	1	JGAF	
N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(C(F)(F)F)nc5)cc4)c12)COC3	1857559962	RSWBBHVPUAJKRN-UHFFFAOYSA-N	454.412	3.458	0	1	JGAF	
CC1(C)Cc2cc(NC(=O)c3cnn4cc(OC(F)F)cnc34)c(N3CCOCC3)cc2O1	1857572989	DXMGHCDNGMJDDD-UHFFFAOYSA-N	459.453	3.133	0	1	JGAF	
CNCO[C@H]1Cc2c(cc(OCCO)c3c2CCc2cc(O)ccc2-3)O[C@@H]1c1ccc(O)c(OC)c1	2356589546	JGIGRYFBKDEAIP-XTEPFMGCSA-N	493.556	3.481	0	1	JGAF	
CN(C)Cc1cn([C@@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@@H]32)nn1	2356847713	OZBFDRDWAKJXGM-SSGKUCQKSA-N	465.510	3.088	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC	4380596	PNEMPZOADKXBQF-OPEMAFOOSA-N	484.593	3.027	0	1	JGAF	
CN1CCN(c2nc(NCCCCc3ccccc3)nc(NCCc3ccc(O)cc3)n2)CC1	13492557	AYHUOEMBVSDVSF-UHFFFAOYSA-N	461.614	3.418	0	1	JGAF	
CC(=O)N1CCCC[C@H]1C(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1	27992348	BWQYCUPCQXPEBS-ZCYQVOJMSA-N	467.013	3.468	0	1	JGAF	
COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4ccncc4)nc3[C@H](C)[C@H]2[C@@H]1O	36355791	OFOHXNCFAWWHGE-YNIJYHCYSA-N	486.638	3.242	0	1	JGAF	biogenic
Cc1ncnc(Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c1F	38210822	HFFQRHOHAQBIAM-QGZVFWFLSA-N	452.538	3.454	0	1	JGAF	
CC(C)C[C@H](N[C@@H](O)[C@@H](CC(C)C)C[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O	40519819	SXSOEPGWTWDLDR-UFYCRDLUSA-N	472.519	3.210	0	1	JGAF	
C=CCNc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NCc1ccco1	44681443	ZMHQGNIMTSVOHP-YMJLIAMPSA-N	459.612	3.456	0	1	JGAF	biogenic
CCNC(=O)c1cnc(N2CCN(C3CCN(C(=O)c4ccc(Cl)cc4)CC3)[C@@H](CC)C2)c(C)n1	73196222	JZLGSFATONJCSA-NRFANRHFSA-N	499.059	3.394	0	1	JGAF	
COCCOc1cc2ncnc(Oc3cnn(CC(=O)Nc4cccc(OC)c4)c3)c2cc1OC	73222445	VPDYUDURNXPNMA-UHFFFAOYSA-N	479.493	3.300	0	1	JGAF	
Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)CC(=O)c3nn([C@H]5CCOC5)c(C)c3O4)cc12	73313713	ILHUCAITHSMZFT-SFHVURJKSA-N	463.538	3.286	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)CC1CC1	95818987	OWJOIEFDHRCHNY-DRSNIGMVSA-N	499.574	3.458	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccccn2)[C@H](CO)N3)cc1	95878574	BSBONAPVJHLLPZ-DCEDVJGZSA-N	456.546	3.440	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CC3)CC[C@@H]21	95889429	VFQVHMZVXMUJDT-HFSMHLIXSA-N	483.590	3.297	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1	95899408	RPGKZODYOKNCEQ-IFPZXYOKSA-N	473.529	3.035	0	1	JGAF	
CNc1cccc(C)c1C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C	103225314	NQMJARVOKIAYRJ-AAAGRHJESA-N	495.616	3.030	0	1	JGAF	
CCc1cc(-c2nc(-c3cc(C)c(OC[C@H](O)CNC(=O)CO)c(CC)c3)no2)cnc1CC(C)C	103241762	CEJRBGWMVBFMCI-JOCHJYFZSA-N	496.608	3.279	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(F)c2)[C@H](N2CCC2)CC3)c1	142422518	SDNGLTSGDWKEGN-JWQCQUIFSA-N	498.624	3.263	0	1	JGAF	
O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC([C@H](O)C3CC3)CC2)C1	149175387	ZQXPWGAEEMLFNC-IVMBPFOVSA-N	477.531	3.191	0	1	JGAF	
Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3OCCCO)cc2)no1	169696203	NWMQIOZGEVKNNX-FCHUYYIVSA-N	477.517	3.305	0	1	JGAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NCC(=O)N3CCOCC3)no2)cc1C#N	202713784	NXJZLLLXESBWOJ-HSZRJFAPSA-N	487.560	3.498	0	1	JGAF	
Cc1cccc(C(=O)N[C@H]2C[C@@H](c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCOCC3)C2)n1	205252447	PGLFCPNVDCEYOK-QUCCMNQESA-N	476.499	3.449	0	1	JGAF	
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1[C@H](C)O	261084055	CFCQWFUOZMHDHH-BZSNNMDCSA-N	479.581	3.204	0	1	JGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cnc3ccccc3c2[nH]1	587046101	XBKAKCMCNKEVGE-ZPDADZDASA-N	495.653	3.123	0	1	JGAF	
CCOC(=O)[C@@H](C(C)=O)[C@]1(c2ccccc2NC(C)=O)NCCc2cnc3c(OC)cccc3c21	963049983	XOJAOIYSXSNFPG-KCWPFWIISA-N	475.545	3.359	0	1	JGAF	
C[C@]1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)C[C@H]1F	1772654590	XNWPHEQOESWIQQ-VFNWGFHPSA-N	490.465	3.053	0	1	JGAF	
O=C(NCc1ccc(Cl)cc1)c1nn(CCO)c2c1CN(Cc1c[nH]c3ccccc13)CC2	1857555173	FBVBZOCFLPXSNH-UHFFFAOYSA-N	463.969	3.498	0	1	JGAF	
CCCS(=O)(=O)N[C@@H]1CCN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)C1=O	1857752687	RUCFYHPHUVZJBB-CYXNTTPDSA-N	481.662	3.468	0	1	JGAF	
Cc1cccc(COc2ccc3cc(C(=O)NCCn4ccc(=O)c(O)c4C)c(=O)oc3c2)c1	1911583662	CWHQWRHOEGFMOM-UHFFFAOYSA-N	460.486	3.286	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@@H]2O[C@@H]3[C@H]2C(=O)[C@@]1(C)[C@@H]1CC[C@]2(C)[C@H](c4ccoc4)OC(=O)C[C@]2(O)[C@@H]31	2356630215	GZYBZGFGYJNASN-GTUYEYQOSA-N	486.561	3.223	0	1	JGAF	
O=C(O)C[C@@H]1CCN(C(=O)NC2CCCCC2)C[C@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	2356661631	JVNLCFZTXCDOOR-MBDNFAEBSA-N	484.641	3.113	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O	2356700391	LBCMMCVJWBRFPN-HAMHEEKNSA-N	484.545	3.335	0	1	JGAF	
CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(C)c3)C(=O)[C@@]12C	15935637	VFIXMNNTMUYHEG-FKRYTKDZSA-N	450.491	3.474	0	3	JGAF	
CCOc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1	15943510	JSNKUKRVEWMMBY-NRFANRHFSA-N	471.579	3.131	0	3	JGAF	
Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Br)cc2)c1C(=O)N1CCN(CCO)CC1	205703585	BXVUKKNOOKSONU-UHFFFAOYSA-N	497.393	3.008	0	3	JGAF	
O=C(NCc1ccccc1Cl)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12	8592834	ZOTWYNWVZJJDBO-UHFFFAOYSA-N	459.955	3.286	0	1	JGAF	
CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1	13488659	WRAGBOCAZCEZIG-WPFOTENUSA-N	496.595	3.417	0	1	JGAF	
O=C(NS(=O)(=O)Cc1ccccc1)c1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1	13538396	DCYOPQUMFFTNAV-UHFFFAOYSA-N	455.375	3.327	0	1	JGAF	
Cc1ccc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C	13738717	RVEJCCBJNMJQLU-SFHVURJKSA-N	467.444	3.178	0	1	JGAF	
CCCCN(C(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)c1ccc(C(=O)OCCN(C)C)cc1	28756416	QUMKJYJSFBLOLV-MQSCRBSSSA-N	490.670	3.264	0	1	JGAF	
COc1cc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC3CCCCC3)c2cc1OC	28881987	LLGVTHHLBJOXHZ-UHFFFAOYSA-N	463.538	3.160	0	1	JGAF	
Cc1oc(-c2ccccc2)nc1CNS(=O)(=O)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1	29546473	NTJPKOUSCADJKW-SFHVURJKSA-N	457.533	3.023	0	1	JGAF	
CCCCn1c(=O)c2c(nc3n(Cc4ccc(F)cc4)c(O)c(CCC)c(=O)n23)n(CCCC)c1=O	34090865	FRHKFQAGWUSIJF-UHFFFAOYSA-N	497.571	3.418	0	1	JGAF	
COc1ccc(C(=O)Nc2cc(C(=O)NCCN(C)C)cc(-c3nc4ncccc4o3)c2)cc1OC	40892031	MIANZHADOMMWTI-UHFFFAOYSA-N	489.532	3.451	0	1	JGAF	
Cn1ncnc1S(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1	40939155	KCDPCFDDHLJBEB-UHFFFAOYSA-N	486.425	3.123	0	1	JGAF	
COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4nc(OC)c5ccccc54)cc3F)CC2)on1	72111088	BVEWYWJSOUCIJL-CQSZACIVSA-N	493.495	3.310	0	1	JGAF	
COCCNC(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1cc(OC)c(OC)c(OC)c1	82144790	MKJMSAPEOUBBNQ-IYBDPMFKSA-N	458.559	3.028	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCC1)CC31CCN(C(=O)NC(C)C)CC1	95665833	LAFBBOQMBRFHJC-NRFANRHFSA-N	468.598	3.304	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2ccccc2F)C[C@@H]1C	95690260	JPQILOCSRFKHEV-WOGXIUBCSA-N	485.556	3.431	0	1	JGAF	
Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1ccncc1)O2	95708953	ITUSFDYBSKXPKS-WZOHSFFVSA-N	488.588	3.444	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccc2c(c1)OCO2)CC31CCN(C(C)=O)CC1	95868426	WDPFTUIOVZMWRN-QHCPKHFHSA-N	491.588	3.345	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccc(Cl)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21	95893211	SDVZNQMNQVCLRJ-POAQFYNOSA-N	458.898	3.448	0	1	JGAF	
CCO/C(O)=C1\C(COCCn2c(N)cnc2O)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	100021974	CODSZIZXIADBBX-QGWGWZPUSA-N	490.944	3.332	0	1	JGAF	
COc1ccc(CNC(=O)[C@@H](NC(=O)CNC(=O)OCc2ccccc2)C2CCCCC2)cc1	103270695	QOOCZNVELDIAQT-DEOSSOPVSA-N	467.566	3.303	0	1	JGAF	
O=C(Nc1ccc(C2CC2)nc1C(=O)N1CCC1)c1nc(C2CC2)cnc1Nc1cncnc1	169701886	VDRDMUIEZQMXKB-UHFFFAOYSA-N	456.510	3.258	0	1	JGAF	
Cc1cc(CN2CCCC[C@@H]2CO)ccc1C(=O)Cn1ncc(OCc2ccc(Cl)cn2)cc1=O	169711463	YKMMCJUGWOEUBO-JOCHJYFZSA-N	496.995	3.409	0	1	JGAF	
CC(C)Oc1ccc(Nc2nc(=O)n(CCCN)c(=O)n2Cc2ccc(Cl)cc2)cc1F	200524788	OIMNDBFRVLTWKG-UHFFFAOYSA-N	461.925	3.125	0	1	JGAF	
C[C@@H]1CN(c2scnc2-c2nc3ccc(F)cc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21	205443883	SXVAKRWMKKKLJC-CQSZACIVSA-N	476.541	3.308	0	1	JGAF	
C[C@@H]1CN(c2scnc2-c2nc3ccccc3n2C)CCN1C(=O)Cn1cnc2cccnc21	205451485	FZDCGDPJOYURJH-MRXNPFEDSA-N	472.578	3.179	0	1	JGAF	
C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS(=O)(=O)C2(CCCCC2)C(N)=N1	217752931	UZZLXHRXTJQCMS-NRFANRHFSA-N	462.522	3.316	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O	299876864	GJRCYEALCZEIKO-ZHHKINOHSA-N	469.607	3.023	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](O)CC(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	586900237	BNBYECUCLXXLBU-FQEVSTJZSA-N	469.567	3.241	0	1	JGAF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(-n4cccn4)c(F)cc3[nH]2)C(C)C)cc1	586933862	YXOUEZMZARYIIG-QFIPXVFZSA-N	484.557	3.199	0	1	JGAF	
Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1	587121199	XHKDXUWCVPIEBG-UHFFFAOYSA-N	484.232	3.448	0	1	JGAF	
COc1cc(N)c(I)cc1-c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1	587178662	HXQXGCNRMDFMGB-UHFFFAOYSA-N	475.290	3.181	0	1	JGAF	
Cn1nc(-c2nc3ccc(F)c(Br)c3[nH]2)c(I)c1C(=O)O	587180365	PGUFVXVWBSYKFA-UHFFFAOYSA-N	465.020	3.168	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C(F)(F)F)nn2S(=O)(=O)N(C)C)N1	587722733	SOZXSPDNXOSCEW-AYVTZFPOSA-N	485.301	3.082	0	1	JGAF	
Cn1c(SCCCN2C[C@@H]3[C@H](CCN3c3ccc(F)cc3)C2)nnc1-c1ccn(C)c(=O)c1	653725064	XRJAGLUSGLFLQK-WIYYLYMNSA-N	468.602	3.013	0	1	JGAF	
O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccc(F)cc1	653819613	HBXKDLPCZIPLFA-QFIPXVFZSA-N	470.522	3.321	0	1	JGAF	
CCNC(=O)COc1ccc([C@H]2N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1	962923077	USYTZSWBHCPGAL-UKILVPOCSA-N	462.502	3.388	0	1	JGAF	
CCOC(=O)[C@H](C(C)=O)[C@]1(c2ccccc2NC(C)=O)NCCc2cnc3c(OC)cccc3c21	963049981	XOJAOIYSXSNFPG-HOFKKMOUSA-N	475.545	3.359	0	1	JGAF	
CCO[P@@]1(=O)NC(C2=C(O)[C@@H](C)N(CCC(C)(C)C)C2=O)=Nc2ccc(NS(C)(=O)=O)cc21	1772586018	KQVJZKBOEIOMMD-RZQXLCLMSA-N	498.542	3.025	0	1	JGAF	
O=S1(=O)CCC(NCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1	1772588970	RLDXRZALYBNDPT-SXOMAYOGSA-N	496.721	3.423	0	1	JGAF	
COc1cc(Cc2nc(=O)c3c(C)nc([C@@H](CC[C@@H](O)c4ccccc4)[C@@H](C)O)n3[nH]2)ccc1O	1772610650	OICHSHZGILJOPS-LSTHTHJFSA-N	478.549	3.009	0	1	JGAF	
CN1CC[C@@]2(CCN(c3nc(O)c(-c4nc5ccccc5s4)c(N[C@@H]4CCCNC4)n3)C2)C1	1772658090	RBYKHYHHJANXLK-VOIUYBSRSA-N	465.627	3.155	0	1	JGAF	
O=C(NCc1ccccc1)[C@@H]1CCC(=O)N1Cc1ccc(OCc2ccc(-c3nn[nH]n3)cc2)cc1	1911574630	KPWBATBMHSAKCB-DEOSSOPVSA-N	482.544	3.253	0	1	JGAF	
C[C@H]1C[C@H]2CC(F)(F)C(=N)N[C@@]2(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)CO1	1911585492	QQHWYFAIJDVZQX-PVUDRZGPSA-N	467.423	3.400	0	1	JGAF	
O=C(C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1cccc(C(F)(F)F)c1	199718434	BPKYUQCLBMDDGR-UHFFFAOYSA-N	494.413	3.440	0	3	JGAF	
COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)[C@@]1(OC(C)=O)C(=O)C(C)(C)O[C@@H]1CO2	14721496	WIYBTPVLDULURO-KBMIEXCESA-N	450.443	3.366	0	1	JGAF	biogenic
C[C@@]12C(=O)N(c3ccccc3C(=O)NCCCn3ccnc3)C(=O)N1CCc1c2[nH]c2ccccc12	15954350	FCBYICPKNIPZNQ-HHHXNRCGSA-N	482.544	3.425	0	1	JGAF	biogenic
Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@](CNC(=S)Nc5ccc(Cl)cc5)(O4)[C@@H]3C2=O)cc1	15974122	WZOZJSHHCQGURG-GKAYAJSDSA-N	453.951	3.448	0	1	JGAF	
O=C(Nc1ccc2c(c1)OCO2)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1Cc2ccccc2CN1	16032971	QSZPQBZNMUEBQE-RPWUZVMVSA-N	482.540	3.277	0	1	JGAF	biogenic
CCOc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Nc2ccc(C)cc2)CC1	40939898	ZHYSPDXSSCVAJM-HSZRJFAPSA-N	489.620	3.445	0	1	JGAF	
CCCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]23[C@@H](CC[C@H]4C(=O)O[C@@H](O[C@H]2O)[C@H]43)[C@@]2(C)CCCC(C)(C)[C@H]12	42875267	KCKYJGIIASZZST-HQPXNTFZSA-N	478.582	3.337	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C(=O)NCCCN3CCCC3)C(C)C)cs2)c1	82082336	BGVWEQSEKGNNOQ-OAQYLSRUSA-N	474.627	3.184	0	1	JGAF	
CCCCNC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)Cc1ccccc1OC	82214051	UIIBOHWFOZKQGB-PKTZIBPZSA-N	454.567	3.349	0	1	JGAF	
CCCCCNc1nc(C)c(-c2cc3cc(CC)ncc3o2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1	84688407	MRIXITGABYWWTH-ZDZLMVPKSA-N	469.586	3.272	0	1	JGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2C[C@@H](F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	95594339	HWIDFORZTMWODR-JHJRZRTLSA-N	485.522	3.276	0	1	JGAF	
COC1=C(c2ccc(Br)cc2)C(=O)O[C@H]1[C@@H](O)c1ccc(N2CCOCC2)c(F)c1	95596184	QRFNTIRSUWVPEA-FPOVZHCZSA-N	478.314	3.441	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCc3ccccc3F)CC[C@H]21	95797931	ZXWNELSBOUURIZ-KWOQKUFVSA-N	495.551	3.261	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]21	95887954	NQQWYEVBBHLDPR-RZFNWQHOSA-N	497.617	3.226	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1	95899315	ZVXDGCNXWXNHJN-UYLMIGBBSA-N	457.571	3.052	0	1	JGAF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)C(=O)NCc1ccccc1)C(C)C	100941549	PXYJCABTNBGZIO-GOTSBHOMSA-N	481.593	3.354	0	1	JGAF	
CC(C)(Oc1ccccc1OC(F)(F)F)C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](S(N)(=O)=O)(C3)C2	101102594	KBPAWKAPWANKIO-VHCXDXQZSA-N	476.517	3.095	0	1	JGAF	
CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC(O)(c3ccccc3)CC2)CC1	117612618	XJINRZRZZTULKI-TYKWCNGQSA-N	483.638	3.266	0	1	JGAF	
COc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCO)ccn4)C3)cc2OC)cc1	143615005	PTTJXAGITNGNHA-UHFFFAOYSA-N	464.518	3.289	0	1	JGAF	
Cc1cc(CN2CCC[C@H]2CO)ccc1C(=O)Cn1ncc(OCc2ccc(Cl)cn2)cc1=O	169711363	WKWVEVDSQVPIRD-NRFANRHFSA-N	482.968	3.019	0	1	JGAF	
CCN=[S@]1(=O)C[C@@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)N1C	218059703	UVKOPWYRMIEAMU-WWOZWPLTSA-N	452.943	3.005	0	1	JGAF	
Cc1ccc(NC(=O)c2ccnc(C(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)n1	225979662	MJXGSJQBDVRXKS-UHFFFAOYSA-N	455.465	3.177	0	1	JGAF	
O=C(C[C@H]1CC=CCC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H](c2ccccc2)NC1=O)NCCO	254133870	DTZKWAARBCKKJJ-GIFXNVAJSA-N	496.579	3.240	0	1	JGAF	
O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)C1(O)CCCCC1	261168301	SJPCWOAPBGZFOQ-MEMLXQNLSA-N	457.615	3.298	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)c(=O)c3ccccc23)c(O)c1	587667927	VOGYNGAINWHUOF-UHFFFAOYSA-N	464.547	3.252	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(=O)(=O)NCCCC(=O)O)cc2)N1	587839814	IPLPDVXQEXVYRE-YUNKPMOVSA-N	485.375	3.355	0	1	JGAF	
CS(=O)(=O)c1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3cccs3)C2)cc1	653749457	XAZVLDMIWJGFDJ-IBGZPJMESA-N	461.590	3.155	0	1	JGAF	
C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1ccccc1S(C)(=O)=O	1772653648	KPQIHWGQBKIPFY-JXFKEZNVSA-N	452.573	3.460	0	1	JGAF	
Cc1cnc(Nc2ccnn2C)nc1-c1cn2c(n1)C(=O)N(Cc1ccc(F)c(F)c1)[C@@H](C)C2	1857541865	FCBRBTSGPCWMSK-AWEZNQCLSA-N	464.480	3.448	0	1	JGAF	
CCCC(=O)c1c(O)c(C=O)c(O)c(Cc2c(O)c(C=O)c(O)c(C(=O)CCC)c2O)c1O	1857544343	PTWHATXGAQINJZ-UHFFFAOYSA-N	460.435	3.102	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)C(=C(O)OCC)[C@H]1C(=O)OCC(=O)N1c2ccccc2C[C@H]1C	1857623211	RNBFWIAQXHEEHD-JLCFBVMHSA-N	470.522	3.241	0	1	JGAF	
CN(Cc1ccccc1)Cc1cc(C[C@@H]2CC[C@H](O)[C@H](CNC(=O)NC3CCCCC3)O2)no1	2356301936	IFCLNVGWWYNZIN-HVCNVCAESA-N	470.614	3.390	0	1	JGAF	
C[C@@]1(CO)[C@H]2Cc3sc(=Nc4cccc(O)c4)[nH]c3[C@H](CC(=O)NC3CC3)[C@@]2(C)CC[C@H]1O	2356309902	XEDOSMWTNFRITL-DNLAHJFMSA-N	471.623	3.098	0	1	JGAF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H]3[C@H](C)CN4C[C@@H]1CCC1=C5[C@H](CC1)[C@H](C(=O)O)C[C@]52[C@@H]34	2356537135	ZBDUJRQYZDELNS-QKFUFJSGSA-N	457.567	3.029	0	1	JGAF	
COc1ccc2c([C@]3(O)O[C@H](C=C(C)C)N4C(=O)[C@@H]5CCCN5C(=O)[C@H]43)cn(CC=C(C)C)c2c1	2356734884	CNPIKMVOSOTLMX-DQHZSEARSA-N	479.577	3.286	0	1	JGAF	
c1ccc(-c2ccc(CN[C@@H]3CO[C@@H]4[C@H]3OC[C@@H]4n3nnnc3-c3ccc4c(c3)OCO4)cc2)cc1	2356842977	NALFIMIACXJBKY-HRHCJDDBSA-N	483.528	3.233	0	1	JGAF	
CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1C	4034531	VGVBIXXFDSOSQR-ZZWPZLKBSA-N	495.620	3.278	0	1	JGAF	
C[C@@H]1CCCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1	13782557	QWYULBQCYGUSGL-HOYKHHGWSA-N	478.618	3.272	0	1	JGAF	
COc1cccc(N2C(=O)[C@H]3C[C@@H](NC(=O)c4ccc(SC)cc4OC)CCN3C2=O)c1	25189503	ALTFAWYHTUTBCW-IFXJQAMLSA-N	455.536	3.155	0	1	JGAF	biogenic
C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(F)c(F)c(F)c(F)c12	28826950	IMXHQIHAYMWELJ-LLVKDONJSA-N	455.433	3.260	0	1	JGAF	
CN(Cc1ccccc1)C(=O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1	29467442	OCVRKDRPZYEKJX-QHCPKHFHSA-N	464.562	3.132	0	1	JGAF	
COc1cc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2CCNC(C)=O)ccc1O	82185441	AAMQDTPTLOTRMW-UHFFFAOYSA-N	450.474	3.095	0	1	JGAF	
COc1ccc(CCCC(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H](C)CO)cc1OC	82209406	SNSWSRSQIXRJIU-AJSBUHFISA-N	490.641	3.090	0	1	JGAF	
Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2ccc(CO)cc21	95559170	WDPAPKDZZYCYSS-QGZVFWFLSA-N	451.958	3.010	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95680762	KKAXHYMOJUFQJE-WOGXIUBCSA-N	485.556	3.431	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)N(C)C[C@@H](C)[C@H](OC)CN(C)C3=O)c1	95691949	VOXXDJJXVVGJRQ-NXMSCROESA-N	469.582	3.383	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCC2)Oc2ncc(C3=CCCC3)cc2C1=O	95701061	FLFOCUKVXIAPIR-STSQHVNTSA-N	470.614	3.453	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95703070	FNDKWMIANAFXOJ-FGSXEWAUSA-N	454.571	3.020	0	1	JGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c2cccnc2)O3)cc1	95713350	YJJWOXPCFRGRTE-WZOHSFFVSA-N	488.588	3.444	0	1	JGAF	
Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2	95715368	PDKSEBPZHUJMLV-UMEGOILYSA-N	488.588	3.444	0	1	JGAF	
C/C=C/c1ccc([C@@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4ccc(OC)cc4)C[C@@H]23)cc1	95877089	YCMWBXHYJYTYML-NNIYMCPPSA-N	456.608	3.342	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)Cc2ccccn2)[C@@H](CO)N3C)cc1	95877566	GVCKYAYXMFIFSC-KODFZCBSSA-N	484.600	3.393	0	1	JGAF	
CO[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO	95898916	DYSXQKGXYVAXRN-JKSBSHDWSA-N	499.580	3.151	0	1	JGAF	
Cc1nn(-c2cc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c(F)cc2Br)c(=O)n1C(F)F	103210839	YJIXPRMTTXCFOV-NXEZZACHSA-N	473.249	3.319	0	1	JGAF	
C[C@@H](CO)Nc1ncnc2c1ncn2[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)O1	103261080	MYYAMPBITVORMY-FEXQAMCJSA-N	482.629	3.408	0	1	JGAF	
CS(=O)(=O)c1ccc(Oc2ccc(Nc3ccc(C(=O)O)cn3)cc2CN2CCCC2=O)cn1	150066984	ISVQLFKEZJXRNG-UHFFFAOYSA-N	482.518	3.237	0	1	JGAF	
COc1ccc(CCNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)cc1	168463511	YPWZARBEWBKVPG-ZFFYZDHPSA-N	465.638	3.175	0	1	JGAF	
CC(C)Oc1ccc(Nc2nc(=O)n(C[C@@H](C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1	200527707	GOGSMTUTGMMREV-OAHLLOKOSA-N	472.929	3.358	0	1	JGAF	
CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN[C@H]1CCNC1=O	218070080	BQGCDWWKWBZGAX-INIZCTEOSA-N	480.594	3.025	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@]12CC[C@H](O1)[C@H](N)CC2	221375119	FLWOSIOISGGQGY-YLGBZRSBSA-N	460.510	3.152	0	1	JGAF	
CO[C@H](CC[C@@H](C)[C@H](OC(=O)C[C@H](O)[C@H](C)O)[C@H](C)C(=O)O)c1cc(O)ccc1Br	238778431	ZMDNPAXGEYVRDA-DUARLITDSA-N	491.375	3.023	0	1	JGAF	
O=C(Cc1ccccc1)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1	299835879	ZHTATISZQXIBDK-UHFFFAOYSA-N	472.570	3.103	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c12	587119600	YXVTXHBOMWPJOR-UHFFFAOYSA-N	466.283	3.034	0	1	JGAF	
C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4C34CSC4)c(O)c2C(=O)O1	962964421	FDUGHILAUUOYHM-DIFFPNOSSA-N	473.934	3.241	0	1	JGAF	
C[C@H](c1cc2cc(-c3cnn(C)c3)cnc2cc1F)n1nnc2ncc(-c3cnn(C)c3)nc21	1772577444	CAEJVMUOLGBSAR-CYBMUJFWSA-N	454.473	3.319	0	1	JGAF	
COc1cc(-c2nn3c(c2C(N)=O)NCC[C@H]3c2ccccc2NC(=O)/C=C/CN(C)C)ccc1C	1772585596	AVXUKAZWHIXVLJ-CLNPQZTCSA-N	488.592	3.427	0	1	JGAF	
CNc1ncc(-c2ccc(C(=O)NCc3nc4ccccc4[nH]3)cc2)c(OCC2CCNCC2)n1	1772632007	VGKLVFCTMOWYFK-UHFFFAOYSA-N	471.565	3.370	0	1	JGAF	
COc1ccc(C(=O)N2CCc3cc(C(=O)NC[C@@H](O)CN4CCc5ccccc5C4)ccc3C2)cc1	1857542145	HTFHGNJHNIVONH-HHHXNRCGSA-N	499.611	3.043	0	1	JGAF	
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](Nc2ncc(Br)cc2NC(C)=O)[C@H]1NC(C)=O	1857566239	VDCCXTQSFQONPC-QXAKKESOSA-N	497.390	3.076	0	1	JGAF	
COc1nc(N2CCCC2)ccc1Nc1ncc(Cl)c(=Nc2ccccc2NS(C)(=O)=O)[nH]1	1857770348	ZLPJIAFDDFUZMX-UHFFFAOYSA-N	489.989	3.414	0	1	JGAF	
C[C@@H]1C[C@]2(OC(=O)C=Cc3ccccc3)C(=O)[C@]3(C)[C@@H]4[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@H](O)[C@@H]2[C@@H]1O	2356484760	GYAAJCZJHMMJNM-VAMQFYLGSA-N	482.617	3.382	0	1	JGAF	
O=C(NCCc1ccccc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12	20377678	MJEBZBRWCRNPNZ-HSZRJFAPSA-N	459.571	3.483	0	1	JGAF	
O=C(CN1CCOCC1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1	26490484	YWYJUBVYMHXSOH-UHFFFAOYSA-N	458.603	3.421	0	1	JGAF	
CCC(=O)O[C@]1(C(=O)COC(C)=O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	27432598	MBOYWXMXPIDYFF-GHOUWFDVSA-N	472.578	3.335	0	1	JGAF	
C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccccc2S(=O)(=O)c2ccccc2F)cc1	28528572	NEUMZXQQTUBMDK-HNNXBMFYSA-N	497.591	3.102	0	1	JGAF	
COc1ccc(-c2cnc3nc(N)nc(N4CCN(Cc5ccccc5F)CC4)c3n2)cc1OC	34587134	LKFOASGDOSYBKN-UHFFFAOYSA-N	475.528	3.148	0	1	JGAF	
COc1cc(-c2nc(N3C[C@@H](C)C[C@H](C)C3)ncc2C(=O)N2CCOCC2)cc(OC)c1OC	82143489	ZUMWLUUHVFZXQY-IRXDYDNUSA-N	470.570	3.124	0	1	JGAF	
CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21	82174213	VUBWIGNBBSDDPS-XMMPIXPASA-N	498.668	3.366	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O	82197925	VOVPGZBASHUMPQ-IGABQKFOSA-N	497.661	3.456	0	1	JGAF	
O[C@](CNCCCOc1ccc(Br)cc1)(Cn1cncn1)c1ccc(F)cc1F	84670067	TUAPBXPLJMHJIY-HXUWFJFHSA-N	467.314	3.265	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)[C@@H]1[C@H](C)N1C)CC2	95557104	RYKLWHBNLXWTRN-IEESANSTSA-N	470.591	3.268	0	1	JGAF	
C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NC4CCCCC4)c3)c3c(N)ncnc32)C1	95577427	IYVDPYSGRWZRRH-HXUWFJFHSA-N	473.581	3.488	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CCN(CC2CCCCC2)CC1	95666570	VEYLJGLAXXWGRV-JOCHJYFZSA-N	475.655	3.399	0	1	JGAF	
O=C(CCN1CCCCC1)N[C@H]1CC[C@@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)O[C@@H]1CO	95675349	QXXUXEAVRGHKMM-PCCBWWKXSA-N	486.440	3.014	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccncc1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95688564	MWXNSOOKWBVWAA-IXFSTUDKSA-N	482.581	3.077	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)c1ccncc1	95699729	UUKRRDUZPZRNGK-IECBHUPTSA-N	499.633	3.190	0	1	JGAF	
CO[C@H]1C=C[C@@]2(C(=O)[C@H](CCc3ccc(O)cc3)Cc3cc4c(cc32)OCO4)[C@H](N(C)C=O)C1	95918593	UHEVSAVWQDYEQH-MHVYGOBGSA-N	463.530	3.165	0	1	JGAF	biogenic,in-vitro
CCOC(=O)CN1C(=O)COc2cc(F)c(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)cc21	103220793	AJFUHIDQHDWDPV-UHFFFAOYSA-N	467.236	3.222	0	1	JGAF	
CCCc1ccc(-c2nc(-c3cccc4c3CCN4CC(N)(CO)CO)no2)cc1CCC	114101709	KVXIWHRSUIQTTC-UHFFFAOYSA-N	450.583	3.353	0	1	JGAF	
COC(=O)c1cc(C(=CCCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC	138641242	LRNQMJMQDHLFIF-UHFFFAOYSA-N	494.548	3.482	0	1	JGAF	
CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cc5cc(C(N)=O)ccc5n4C)c3)cc2C1	167961596	LBLGDMAVZULPLZ-UHFFFAOYSA-N	495.583	3.447	0	1	JGAF	
CCN(CC)CCCN1C(=O)C(=O)[C@H](C(=O)c2ccccc2)[C@@H]1c1cc(OC)ccc1OC	169691381	MSZBZJMZKSQFMB-GOTSBHOMSA-N	452.551	3.387	0	1	JGAF	
O=S(=O)(N[C@@H]1CCCN(c2nc(Cl)nc3cc(N4CCOCC4)ccc23)C1)c1cccs1	199440557	FGFIEWAMRZGKMB-OAHLLOKOSA-N	494.042	3.129	0	1	JGAF	
CC(C)N1CCN(Cc2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1	221318888	NRMPHDDNVXWXEK-UHFFFAOYSA-N	488.640	3.499	0	1	JGAF	
COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@H](C)C(=O)N(C)C3CCCC3)n2)cc1OC	299852048	MPEYFDCSLDLQIK-GOSISDBHSA-N	498.628	3.308	0	1	JGAF	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(I)cc3[nH]2)c1	587231436	OAPCFCQPQRNAHT-UHFFFAOYSA-N	492.317	3.115	0	1	JGAF	
COc1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)N4CCN(C)CC4)n(C)c3)cn2)cc1	653884638	LUGNWWLKVIHVBD-XBXARRHUSA-N	459.550	3.239	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2nc(C(F)(F)F)co2)C[C@H]1c1ccc(F)cc1	1772599208	JNJJKARFHNYFRC-INIZCTEOSA-N	475.464	3.047	0	1	JGAF	
COc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1OC	1772612342	HHWYFTNQJISJLG-SFTDATJTSA-N	468.531	3.232	0	1	JGAF	
Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(N[C@@H]5CCN(C(=O)OC(C)(C)C)C5)ncnc43)C2)n1	1772623987	JVBBIRRNOTZXJG-KURKYZTESA-N	492.584	3.085	0	1	JGAF	
C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3F)c3ccccc3F)n(C)c2c1	1857587954	GPJLTJWGXWTWCH-OAHLLOKOSA-N	451.473	3.246	0	1	JGAF	
COc1ccc2[nH]c3c(c(=NCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1)CCCC3	1857590380	GFMYQRNZXTUENT-QFIPXVFZSA-N	457.578	3.124	0	1	JGAF	
N=c1cc(OCCOCCOCCOCCOc2cc(=N)[nH]c3ccccc23)c2ccccc2[nH]1	1857606700	QUARESYILPYSMH-UHFFFAOYSA-N	478.549	3.116	0	1	JGAF	
CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)N=c3cc[nH]cc3)cc2)cc1	1857766093	HYODHXOVVYJCLQ-UHFFFAOYSA-N	465.575	3.395	0	1	JGAF	
CN1CCC(N[C@@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@]32CCC(=O)NCc2cccnc2)CC1	2356479403	OKCMIWFKSFLJRA-AYFYORAVSA-N	456.675	3.498	0	1	JGAF	
CC1=CC=CC=CC[C@H](C)NC(=O)C=CC=C[C@H](C)[C@H](O)[C@H](O)[C@@H](O)C[C@H](O)C=CC=CC=C1	2356714738	INFZKNGDHJIHQW-FLKASFRGSA-N	469.622	3.204	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2ncc(Br)cc2C1=O	61922074	WYZAJQOJJPDCBL-ZRGWGRIASA-N	482.419	3.103	0	3	JGAF	
O=S1(=O)N[C@H](Cc2ccccc2)COc2cccc(N3CCN(Cc4ccccc4F)CC3)c21	95566877	HFMVTQDETDQVOH-JOCHJYFZSA-N	481.593	3.430	0	3	JGAF	
COC(=O)[C@@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@H]1c1ccccc1	8035770	VFTGDXPPYSWBSO-SYDDPEDDSA-N	492.524	3.135	0	1	JGAF	
Cc1cc(=O)n2nc(N3CCC(C(=O)Nc4ccc(Br)cc4F)CC3)sc2n1	8610870	GGDHWQIGQVBWEK-UHFFFAOYSA-N	466.336	3.216	0	1	JGAF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccnc5ccccc45)CC3)c(F)c2)C(=O)O1	11525354	RDYXBZLKXFKLMF-IBGZPJMESA-N	463.513	3.162	0	1	JGAF	
COc1cc(/C=C2\NC(=O)[C@H]3Cc4c(OC)c(C)c(OC)c(OC)c4[C@@H]2N3C)c(OC)c(C)c1OC	17188382	AIYZHTPXACEKKY-KBLPUMHJSA-N	498.576	3.424	0	1	JGAF	
O=C(c1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2cccc(F)c2)c1=O	25423338	CFGWPPQBRRZHLW-WBVHZDCISA-N	485.512	3.187	0	1	JGAF	biogenic
Cn1c(=O)c(CCO)c(-c2cc(Cl)cc(C[C@@H](O)CO)c2O)c2cc(C(F)(F)F)ccc21	35259914	IIENNQUWTGVHBP-CQSZACIVSA-N	471.859	3.014	0	1	JGAF	
Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH]cn2)c2ccccc2)Cc2ccccc2)c1	38335542	HAQBWQXUWYXESB-UHFFFAOYSA-N	450.568	3.041	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)CC[C@@H](N[C@@H]2CCOC[C@@H]2F)C1	66139835	PRUKKTLZRBLYOU-DKALBXGISA-N	453.599	3.118	0	1	JGAF	
CC(=O)O[C@H]1OC(=O)C=C1[C@@H](O)C[C@H]1[C@@](O)(CO)CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	86003216	QNZZHRCSGTYEAW-QECQTXHISA-N	478.626	3.492	0	1	JGAF	in-man
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)c2ccncc2)C[C@H]1C	95690959	YAZRVZYRDGQLIX-GGUMNFRJSA-N	494.592	3.077	0	1	JGAF	
CCCN(C)C[C@@H]1Oc2ncc(-c3cccc(C(=O)N(C)C)c3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95714815	RQQVQMOOESMTFD-IMWIBFENSA-N	482.625	3.012	0	1	JGAF	
COC(=O)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2C1=O	95872193	UNXUVQNLDIFJJL-VABKMULXSA-N	460.530	3.388	0	1	JGAF	
O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2Cc1ccccc1	95879957	DICQYGUGZZIWKX-RIPKLYFCSA-N	487.575	3.344	0	1	JGAF	
COc1cccc(NC(=O)C[C@H]2CC[C@H]3[C@H](COc4ccc(NC(C)=O)cc4C(=O)N3C)O2)c1	95888376	SHORXKAHAPWGHI-NWSQWKLXSA-N	467.522	3.063	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC3CCCCC3)O[C@@H]1CO2	95889270	VGKDDOHDQDJUAO-UNWVZKJWSA-N	457.571	3.112	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Cc4cccs4)cc3C(=O)N2C)O1	95891603	OTQDEBLEGXOUAD-XJABCFGWSA-N	485.606	3.226	0	1	JGAF	
O=C(Nc1cccc(F)c1)N[C@H]1CC[C@H](CCn2cc(Cc3ccccc3)nn2)O[C@@H]1CO	95906365	AQPUZBJJAOCEFA-XPWALMASSA-N	453.518	3.128	0	1	JGAF	
CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1C	103251007	ITFLUPZBSHAGMZ-UHFFFAOYSA-N	466.519	3.459	0	1	JGAF	
COc1cnc(C(F)(F)F)cc1-c1nn(CC(C)(C)O)cc1NC(=O)c1cnn2cccnc12	114888119	IJZCGMKRBKNOGJ-UHFFFAOYSA-N	475.431	3.038	0	1	JGAF	
COCc1cnc(N2CCC([C@H]3C[C@H]3COCc3cc(F)c(S(C)(=O)=O)c(F)c3)CC2)nc1	144405611	OKMHLQPMGIELJW-RBUKOAKNSA-N	481.565	3.374	0	1	JGAF	
CC(=O)n1cc([C@@H](N)C(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21	147966727	WXMVBDQHLRVURX-UPKQVVFYSA-N	488.922	3.349	0	1	JGAF	
CCOC(=O)[C@]1(Cc2ccc(O)cc2)N[C@@H](c2ccco2)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21	169301391	BXGQZRQQVFJAKT-ZUVQJFRASA-N	478.476	3.119	0	1	JGAF	
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OC(C)(C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	169334739	UINZLGSQQOZJHN-KFGLOJPWSA-N	497.558	3.095	0	1	JGAF	
CC(=O)O[C@]12C=C(C)[C@@H]([C@@H](C)C1)[C@@H]1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]12	169370930	XBSXKHOEIJSSGQ-WKQUDHGTSA-N	493.648	3.103	0	1	JGAF	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](C)CO	299882209	PIOILYPCMXZZRQ-YHYVQYDKSA-N	469.582	3.327	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(Br)cc3[nH]2)cc1	586940342	NAUBCIDXYMJYAG-SFHVURJKSA-N	477.384	3.276	0	1	JGAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCS(=O)(=O)CC2)cc1	587615136	WMABXQJFLCDORL-XUZZJYLKSA-N	451.500	3.330	0	1	JGAF	
Cc1ccc2nc(N3CCOCC3)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1	587792022	NZFKOIFMWGSMFV-SPLOXXLWSA-N	487.373	3.365	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3nc(O)c(S(C)(=O)=O)cc32)N1	587846482	DQVBPIQTGAUTMY-DGIBIBHMSA-N	455.349	3.206	0	1	JGAF	
O[C@](CN1CCC(c2nc(-c3ccsc3)no2)CC1)(Cn1cncn1)c1ccc(F)cc1F	653755659	OKQKGPSCECSBNS-JOCHJYFZSA-N	472.521	3.435	0	1	JGAF	
COC1=COC(COC(=O)Nc2ccccc2)=C[C@@]12N[C@H](C(=O)O)Cc1cc(C)c(O)cc12	963494227	YPWWELMHSFBDCJ-CYFREDJKSA-N	452.463	3.145	0	1	JGAF	
CN1C(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C(c2nn(C)c3ncccc23)C1=O	1857549810	LHRNIZZAPDBMMY-UHFFFAOYSA-N	465.517	3.119	0	1	JGAF	
O=c1cc(-c2ccccc2)oc2c(OCCN(CCO)CCO)c(OCc3ccccc3)cc(O)c12	1857647363	FXQKZLCKBVOBHR-UHFFFAOYSA-N	491.540	3.410	0	1	JGAF	
CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)N1CCc2ccccc2C1	61948672	NJPIIAYSVHDCBI-UHFFFAOYSA-N	455.559	3.033	0	3	JGAF	
COc1ccc(-c2noc(-c3ccoc3)c2C(=O)NC[C@H](O)CO)cc1OCc1ccccc1	776496	HKDZDJOBQCEMIW-IBGZPJMESA-N	464.474	3.272	0	1	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1	4153689	SBJFDYYKFAHRMN-WYRQLCSISA-N	465.550	3.313	0	1	JGAF	
CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCN1CCOCC1	4205442	FQLDKNWZBLBIEV-GGAORHGYSA-N	457.958	3.279	0	1	JGAF	
O=c1[nH]c2nc(-c3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5)on4)c3)[nH]c2c(=O)n1CC1CC1	29037367	IBGNDMUTTAHMDK-UHFFFAOYSA-N	497.437	3.409	0	1	JGAF	
CC(C)(N)CC(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1	29467939	FBISBOUPWFOHFT-XMMPIXPASA-N	463.622	3.322	0	1	JGAF	
COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccc(Br)cc2)cc1OC	40917392	OCOIMWKYFQPVIV-ITHMCKDVSA-N	491.338	3.468	0	1	JGAF	
Cc1cc(N2CCNCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12	49088880	UIUYQDFIVJOTTH-OAQYLSRUSA-N	478.984	3.435	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H](C(=O)NCCCN4CCCC4)C3)cs2)c1	82081389	RJLRQPNWMMEMQR-GOSISDBHSA-N	486.638	3.282	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CN(C)C)CC31CCN(CC2CCCC2)CC1	95665906	OMPAENWFCSGORL-QHCPKHFHSA-N	468.642	3.138	0	1	JGAF	
COc1cccc(S(=O)(=O)N2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)c1	100101297	IMLIFCWDVXYJTC-GPOLMCQNSA-N	491.613	3.193	0	1	JGAF	
O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1cccc(O)c1	101396406	BUGIPTHAYUEMRB-KCPYNUOSSA-N	460.574	3.498	0	1	JGAF	
CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(C(=O)O)ccc3N2)c(O)c2ccccc21	102002264	KEBCSTASCOWEMF-UHFFFAOYSA-N	455.492	3.012	0	1	JGAF	
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(-c3ccsc3)c2C)cc1	142231443	PDSASZGOQZXOKX-RTJMFUJLSA-N	470.587	3.228	0	1	JGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F	144964870	LCTFKLDICVAVFH-AAOZFHDLSA-N	472.536	3.126	0	1	JGAF	
CC[C@H](C)[C@H](C(=O)NCc1ccccc1)n1c(O)c(CCCN)n(Cc2ccccc2)c1=O	169715825	HNBTZNXFDJAITH-WMZHIEFXSA-N	450.583	3.199	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1	205641084	GVRONTFMKDHPGJ-BZPMIXESSA-N	466.489	3.173	0	1	JGAF	
O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(OCc3ccncc3)ccc1-2	209717610	PNSQAZZPTUSUCP-HXUWFJFHSA-N	470.485	3.054	0	1	JGAF	
O=C(NC1=N[C@@H]2CCc3cc(O)ccc3[C@@H]2C1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1	253699205	HVTBHVAKSYJRJK-BYIOMEFUSA-N	481.618	3.494	0	1	JGAF	
Cc1nn(C)cc1[C@@]1(CN2CCOCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587341220	IXXIIKZKEUDEIX-ILBGXUMGSA-N	451.498	3.160	0	1	JGAF	
CCOC(=O)C1=C[C@H]([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C(=O)N(C)C1=N	587341987	LBMOMMZIHABJAK-DMJCMNNJSA-N	466.465	3.204	0	1	JGAF	
COC(=O)C1CCN(C(=O)C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)CC1	587346636	SGHFVJFPFBVKRV-RDGATRHJSA-N	455.482	3.451	0	1	JGAF	
C[C@H](N1CCN(CCO)CC1)[C@]1(c2cccs2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587616287	ZVXLANTWAOQPGN-QFMFQJCFSA-N	480.586	3.309	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2[nH]c(C)c(C(=O)OC)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587795526	YAZKEAKICBYBNF-MGUXCZDKSA-N	495.345	3.230	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(C)(=O)=O)cc2N2CCN(C)CC2)N1	587848830	IYRDICZFKGUDRF-FPTDNZKUSA-N	496.446	3.367	0	1	JGAF	
O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@](c2ccc(Br)s2)(C(O)O)N1	962929194	SFHYFURFOHIWRL-KKSFZXQISA-N	492.347	3.162	0	1	JGAF	
N[C@]12C[C@@H]1CN(c1ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc1-c1cc[nH]n1)C2	1772609934	QSWKBWJSTOMYGX-XCLFUZPHSA-N	460.872	3.429	0	1	JGAF	
CN1Cc2c(C3=CCN(CC(=O)N4CCC[C@H]4CO)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21	1772646764	IQDTYCFAMDXAPG-IBGZPJMESA-N	475.568	3.391	0	1	JGAF	
C[C@H](Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O)c1cnc(=N)[nH]c1	1857559794	FXTGYTSSKMMVHL-YZGKKBKGSA-N	451.302	3.163	0	1	JGAF	
CCCCC[C@H](C[C@H](OC(C)=O)[C@]1(Cc2ccc(O)c(OC)c2)CCN[C@H](O)C1)OC(C)=O	2356423155	PHNTUKRLIKEPIQ-YFJHUXEUSA-N	465.587	3.465	0	1	JGAF	
C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)O[C@]12CC[C@@H](C(=O)O)CN2	2356457184	GPTPCRUWEMJUEE-ZGINUDFDSA-N	459.627	3.322	0	1	JGAF	
COc1ccc(C(=O)NC[C@@H]2O[C@@H](Cc3cc(COc4ccccc4)on3)CC[C@H]2O)cc1	2356638423	CGGDAYLSBMMFFD-JRFVFWCSSA-N	452.507	3.143	0	1	JGAF	
COc1ccc([C@]2(O)c3c(ccc(C=C[C@]4(C)CC[C@@H](C(C)(C)O)O4)c3O)NC(=O)[C@@H]2OC)cc1	2356719320	UUEDXFOVEZEJLQ-MNUJBRLQSA-N	483.561	3.326	0	1	JGAF	
C[C@@]1(C(=O)NS(=O)(=O)c2cccc(F)c2)CCN1C(=O)Cc1ccc(Cl)cc1Cl	61926367	ZHNXGFXLIWPNPT-IBGZPJMESA-N	459.326	3.171	0	3	JGAF	
CC(=O)N1CCC2(CC1)C[C@H](NCc1ccccc1)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2	777707	CQBBGZOYYQEULU-NLFFAJNJSA-N	478.637	3.361	0	1	JGAF	
COc1ccc(OC)c(N2C(=O)[C@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@H]3C2=O)c1	2484069	FRVFDVIJPXIPON-XDJZYPBNSA-N	455.466	3.339	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)NCCN2CCOCC2)cc1	4040858	HIUODCRVGLIZSG-FYYLOGMGSA-N	474.964	3.085	0	1	JGAF	
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CSc1ccccc12	13687619	DCVMXOUMFTXVRO-OAQYLSRUSA-N	467.635	3.091	0	1	JGAF	
COc1c(-c2ccc(OC(C)=O)c(OC(C)=O)c2)oc2c(OC)c(OC(C)=O)cc(OC)c2c1=O	14821302	QIQKVYBKZGPOJC-UHFFFAOYSA-N	486.429	3.262	0	1	JGAF	biogenic
CC(=O)O[C@@]1(C)[C@@H](COC(=O)c2ccccc2)O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@]1(C)F	58591190	XUYCUBQFQYVUAX-QGENPCKLSA-N	483.500	3.205	0	1	JGAF	
O=C(NCc1ccc(-c2ccccc2)cn1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1	71341099	VHLJYOGZTWEPBQ-WXFUMESZSA-N	479.964	3.104	0	1	JGAF	
O=C(NCCO)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1	82192635	UDGNFZXHLZSVDP-NOZRDPDXSA-N	474.557	3.174	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCCSC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	82219718	RISZHXHHXSYMOR-QUJGQYFQSA-N	494.654	3.381	0	1	JGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C(C)C	82237015	ZYWFEEZZOQMSPM-YADHBBJMSA-N	493.048	3.156	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)c2ccncc2)C[C@H]1C	95687347	MJKCBSZHQQBSAS-QZTZHPFYSA-N	494.592	3.077	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]21	95888574	FYKALRNIYOTQTK-NWSQWKLXSA-N	469.582	3.112	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]1CO2	95888890	YEMFESRATMBZKM-QQKQFIJSSA-N	491.588	3.089	0	1	JGAF	
CCOc1ccc(N2C(=O)C[C@H]([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC)N(c3ccco3)C2=O)cc1	98081932	PQTBEQKGXULZBZ-RECXWPGBSA-N	472.494	3.302	0	1	JGAF	
Cc1nc(-c2cc(Cc3ccc(S(C)(=O)=O)cc3)cnc2Nc2ccc(N)nc2)c2nc[nH]c2n1	113153064	QMCVXAYOLMUJCG-UHFFFAOYSA-N	486.561	3.438	0	1	JGAF	
O=C(Nc1ncc(Br)s1)[C@@H]1[C@@H]2CC[C@H]([C@H]1C(=O)NC[C@@H]1CCCNC1)C21CC1	168572546	UQZKYYHRQXEUPM-CNRIWFPOSA-N	467.433	3.012	0	1	JGAF	
Cn1ccc(-c2csc([C@@H]3CCN(C(=O)OC4[C@H]5CC6C[C@H]4CC(C(N)=O)(C6)C5)C3)n2)cc1=O	169063135	WPUOCPSOEGKRSJ-JLOWSQDJSA-N	482.606	3.115	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1Cl)C(C)C	211027305	HDSUEMVVBHXAFF-LVWPNOBMSA-N	488.991	3.292	0	1	JGAF	
CC(C)(c1nc(-c2cccc3[nH]ccc23)nc2c1OC[C@@H]1COCCN21)S(=O)(=O)C1CC1	218140818	AEOPRKLLYCOWIZ-AWEZNQCLSA-N	454.552	3.035	0	1	JGAF	
CC1(C)CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CCN1	219195321	UKDNMBIYQCJECP-UHFFFAOYSA-N	460.586	3.161	0	1	JGAF	
COc1ccc(COc2cc(O)c3c(c2)C=CC[C@H](O)[C@H](O)C(=O)C=C[C@@H](C)[C@H](C)OC3=O)cc1	253778936	KLTWHHKWIGMYSH-MCGJIFNOSA-N	482.529	3.425	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)N[C@H]1CCCCNC1=O	299877301	HABIBLHSGPJMRG-BPUDTRNYSA-N	465.550	3.361	0	1	JGAF	
C[C@]1(c2ccccc2)CC(=O)N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O	473087900	MCRJCVBUPQPCLK-HSZRJFAPSA-N	459.468	3.071	0	1	JGAF	
Nc1ncc(-c2cc(N3CC(N4CCC(F)CC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F	653753027	KNQUZIZUWQENIZ-UHFFFAOYSA-N	499.488	3.190	0	1	JGAF	
CN1C(=O)C[C@H]2CN[C@](CN(CCO)Cc3ccccc3)(c3ccc4c(c3)CCO4)c3cccc1c32	963022896	HUTKWGKZQSEICD-YUDQIZAISA-N	483.612	3.413	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1cc(C(F)(F)F)cnn1	1857561022	AJHHSTAITNZDES-UHFFFAOYSA-N	483.454	3.320	0	1	JGAF	
CCN(CC)c1ccc2cc(C(=O)NCCNC(=O)/C=C/c3ccc(OC)cc3)c(=O)oc2c1	1857580205	BCKMQJBHVBAPOE-MDWZMJQESA-N	463.534	3.207	0	1	JGAF	
CSC1=C(CCNC(=O)c2cc(Br)c(O)c(Br)c2)N(C)CN1C	2356811915	BRCNBHMVKNOAAQ-UHFFFAOYSA-N	465.211	3.404	0	1	JGAF	
Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC[C@H](C(=O)NCCCN2CCOCC2)C1	4078296	UFURVUSIFJQYLT-FQEVSTJZSA-N	461.006	3.354	0	3	JGAF	
Cc1ccc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2c1	8582818	OKDVFHXOYFOYFA-KRWDZBQOSA-N	470.576	3.211	0	3	JGAF	
CCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	4500297	OFTRBWSDLVEYQZ-XZOQPEGZSA-N	467.566	3.015	0	1	JGAF	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)Nc2ccc(F)cc2)C(=O)[C@@]31C	15955985	WQZQIFAVMFVVHE-YEBMWUKDSA-N	450.470	3.378	0	1	JGAF	biogenic
O=C(O)C[C@H]1c2ccccc2C(=O)N(CC(=O)NCCCNc2ccccn2)c2ccccc21	27519050	MGABKXUTZNZDBU-NRFANRHFSA-N	458.518	3.267	0	1	JGAF	
O=C(NCCCC[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)OCc1ccccc1	28014779	HDJJAVORQHSDPR-RPWUZVMVSA-N	497.592	3.361	0	1	JGAF	
Nc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(N2Cc3ccccc3C2)n1	29127775	AVXOGOQOFUDWQN-UHFFFAOYSA-N	452.522	3.421	0	1	JGAF	
Cn1cc(-c2cccc(F)c2F)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O	29128480	OJFXKQROKKJNQP-UHFFFAOYSA-N	480.475	3.238	0	1	JGAF	
CCC(=O)c1c(Cl)n([C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12	33505300	KZBMVJJJERBARY-GFOCRRMGSA-N	450.702	3.377	0	1	JGAF	
Nc1nc(Nc2ccc3ncsc3c2)cc(N2CCC[C@H]2C(=O)N[C@@H](CO)c2ccccc2)n1	39267682	PEHMOOBLABSCGE-OALUTQOASA-N	475.578	3.231	0	1	JGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCNCC2)cs1	82074908	FRAIMLZGZATSET-UHFFFAOYSA-N	451.552	3.245	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)NCCCN3CCCC3)cs2)c1	82085328	SKLGLEFOEXNCSI-OAQYLSRUSA-N	472.611	3.034	0	1	JGAF	
O=C(Nc1c2n(c(=O)n(Cc3ccccc3)c1=O)C[C@H](Cc1ccccc1)N2)c1ccccc1	82205332	JSIRIPJCAJQPCN-QFIPXVFZSA-N	452.514	3.347	0	1	JGAF	
CSCCCNC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1	82220477	MZOPAOZIGZBHOB-IFMALSPDSA-N	470.639	3.443	0	1	JGAF	
Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@H](NC(=O)Nc2cccc(Cl)c2)[C@@H](CO)O1	95675480	LEANCKNBHBEQEG-OKZBNKHCSA-N	465.938	3.187	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)Cc1ccccn1	95699703	LGBKPTDNIBKABS-GLDPYIMESA-N	450.583	3.396	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C3=CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95702574	AONCZUODVALRMV-SPEDKVCISA-N	458.603	3.309	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1c(C)noc1C)O2	95709019	OKGXXOZJQSNDEN-FQVOHTCLSA-N	471.558	3.104	0	1	JGAF	
COc1ccc2nccc(/C=C/[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1	96284039	STVLAIOEZXTGBZ-KBINPUMDSA-N	463.563	3.428	0	1	JGAF	
Cc1ccc(-c2c[nH]c3c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)[nH]c23)cc1	101433862	SJIRZFMWWSEEDO-UHFFFAOYSA-N	463.969	3.469	0	1	JGAF	
O=C(NO[C@@H]1CCCCO1)C(=O)Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1	103236736	OTUYOKHSBFVGRR-YVXFQLMNSA-N	455.555	3.032	0	1	JGAF	
COc1nc(Cl)nc(Nc2n[nH]c3c2CN(C(=O)N[C@H]2C[C@H]2c2ccccc2)C3(C)C)n1	115988682	UIMWGOGFKWLVBM-JSGCOSHPSA-N	454.922	3.317	0	1	JGAF	
CCOC(=O)[C@H]1[C@@H](c2ccc(O)c(OC)c2)c2c(c3ccccc3oc2=O)O[C@@]1(O)C(F)(F)F	169292183	IGUKRCIBRCOJRB-AQOAWAETSA-N	480.391	3.462	0	1	JGAF	
CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4nc(C)cc(C(F)(F)F)n4)ccc1c23	169308109	GNUSAABXOXWQNT-UHFFFAOYSA-N	450.442	3.416	0	1	JGAF	
COC(=O)C[C@H]1C(C)(C)[C@@]2(O)O[C@@]34C[C@@H]2C(=O)[C@@]1(C)[C@@H]3CC[C@]1(C)C4=CC(=O)O[C@@H]1c1ccoc1	169308833	URGZBBCARSDFSL-SYKYRQMFSA-N	484.545	3.492	0	1	JGAF	
O=C(NCc1ccc(Cl)cc1)NC1CCN(CCn2c(=O)ccc3ncc(F)cc32)CC1	299824900	IOLOSWRYBXFNEA-UHFFFAOYSA-N	457.937	3.153	0	1	JGAF	
Cc1nn(-c2ccc(C(N)=O)c(NC3C[C@@H]4CCC[C@H](C3)C4NCCO)c2)c2c1C(=O)CC(C)(C)C2	299860854	HIQRLWWPABTMMI-SJCABOPASA-N	493.652	3.376	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3	586946422	QAUDMWNEMPUMHU-LBPRGKRZSA-N	451.451	3.317	0	1	JGAF	
O=C(N[C@H](c1ccccc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccccc1	587224273	RCUHHDQNRKSHLS-HSZRJFAPSA-N	476.558	3.103	0	1	JGAF	
CCOC(=O)c1nnn(C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C(=O)OCC	587342418	NIISPZDFUOQDPK-UQBPGWFLSA-N	497.479	3.294	0	1	JGAF	
CS(=O)(=O)C[C@@]1(c2cncc(Br)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587609782	WDJCFCQTIHJVNT-RXVVDRJESA-N	490.331	3.451	0	1	JGAF	
COCC(=O)N1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)[C@@H](C)C1	1857606191	PMMIOXVZKGJIMH-HNNXBMFYSA-N	458.946	3.355	0	1	JGAF	
NCCCCCN=c1nc2c(ncn2C2CCCC2)c(Nc2ccc(CN3CCOCC3)cc2)[nH]1	1857640563	UDOUBBQTHDACPD-UHFFFAOYSA-N	478.645	3.480	0	1	JGAF	
C[C@]12CC[C@H]3O[C@@H](Cc4ccccc4)OC[C@]3(C)[C@H]1CC[C@H](O)[C@H]2CC(=O)N1CCOCC1	2356305673	VVKABLHBSGNMDU-FJOGVEDYSA-N	457.611	3.413	0	1	JGAF	
Cc1cc(CNC(=O)[C@@H]2CCC[C@H](NCc3ccc(C(F)(F)F)cc3)CN(C)C(=O)C2)no1	2356481953	BZSCBQPNVWUDDP-MJGOQNOKSA-N	466.504	3.425	0	1	JGAF	
COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(C[C@@H]3CCCO3)CC(=O)N12	36389058	ZLJDIGWBLRTQQG-PMJJJCOKSA-N	462.546	3.151	0	3	JGAF	
COC(=O)[C@]12CCCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)N1CCCC1)C2	95599921	SDHVWVNKJHHLPO-BCHFMIIMSA-N	468.550	3.394	0	3	JGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](C)c3ccc(F)cc3)N(C(=O)c3cnccn3)C2)c1	785175	ZWUXYWHRPIKGLU-UWSIMGETSA-N	478.524	3.302	0	1	JGAF	
Cc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)[C@H](CS(=O)(=O)Cc2cccc(F)c2)N3)cc1	8596094	BPNPMAOKRLYQPY-QHCPKHFHSA-N	481.549	3.412	0	1	JGAF	
C[C@H]1C[C@H](C)CN(CCCNC(=O)[C@@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)C1	9777134	VQVMEAGZUOXJIR-PCCBWWKXSA-N	467.662	3.253	0	1	JGAF	
CN1CCN([C@@H](CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)c2ccccc2Cl)CC1	66262544	AIGGFHNJPGSTAW-IBGZPJMESA-N	453.345	3.176	0	1	JGAF	
COc1ccc2[nH]c(C(=O)NCC[C@@H](F)CN3CCN(c4ccccc4OC)CC3)cc2c1	71317895	XUBVWPDKERMCAP-LJQANCHMSA-N	454.546	3.465	0	1	JGAF	
O=C(C[C@H]1[C@H]2C=CC=C[C@@H]2C(=O)N1c1ccc2ccc(Cl)nc2n1)N1CCC2(CC1)OCCO2	84759257	ODCORAJVSLDYFP-FHWLQOOXSA-N	480.952	3.112	0	1	JGAF	in-man
C[C@@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]2N1C)c1ccccc1	95666606	UHLYKTSJSJMFRM-FTQVKEBDSA-N	461.537	3.125	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)C(=O)C1CCC1	95711376	MKLDFZURSXKUJK-QQMNAOGKSA-N	469.557	3.366	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCC(F)(F)F	95899272	RYKLMQJESDOCGA-WELBPKCISA-N	485.503	3.204	0	1	JGAF	
O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCc1cc(F)cc(F)c1	95905168	VYRLSVAEDHJUCK-HSALFYBXSA-N	499.436	3.496	0	1	JGAF	
O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCc1cc(F)cc(F)c1	95905171	VYRLSVAEDHJUCK-UFYCRDLUSA-N	499.436	3.496	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)Nc3ccc(Cl)cc3)O[C@H]2CO)cc1	95906138	GMTJVRYCDPGUFT-JBACZVJFSA-N	482.002	3.047	0	1	JGAF	
CCN1C(=O)CCN(C2CCCC2)c2nc(Nc3ccc(N4CCC(O)CC4)cn3)ncc21	114227730	FQANPQLBWHOHBK-UHFFFAOYSA-N	451.575	3.082	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ncc([C@H](O)CO)cc2Cl)CC1	146947818	QUQSCMMTHZZESR-MRXNPFEDSA-N	460.840	3.013	0	1	JGAF	
Cc1[nH]c2cc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)nn2c(=O)c1C	147378230	YRZLPVLXTOGOLK-SFHVURJKSA-N	477.974	3.032	0	1	JGAF	
O=C(CCc1ccccc1)O[C@@H]1C=C[C@H](n2ccc(=O)n(Cc3cc(F)cc(F)c3)c2=O)C1	169324094	YLRHZQFTXYIYSO-FCHUYYIVSA-N	452.457	3.382	0	1	JGAF	
C[C@@]1(C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1noc2ccccc12	204890772	CXBWWDHJWPDCRK-QHCPKHFHSA-N	455.898	3.128	0	1	JGAF	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1	586939937	URTQUCIYJKULRC-ZETCQYMHSA-N	452.256	3.117	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)C(=O)OCC)CC2=O	587475836	MYSIUFSCKNBRRM-NSYGIPOTSA-N	475.538	3.438	0	1	JGAF	
COc1cc(OC)c2c(c1)C(=O)N(C1CC1)C(=O)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587584443	YDPMNCLTVOQTMH-AJTFRIOCSA-N	487.464	3.411	0	1	JGAF	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587611191	FSKHCTMLELZLSV-ZNRXUEPQSA-N	454.504	3.268	0	1	JGAF	
COc1ccccc1Nc1ccnc(O)c1C(=O)Nc1ccc(N2CCS(=O)(=O)CC2)cc1	653737584	HABJJBKAYOUYTJ-UHFFFAOYSA-N	468.535	3.027	0	1	JGAF	
COc1cccc(OC)c1-n1cc(-c2ccccc2S(=O)(=O)c2ccc(C(=O)O)cc2)nn1	1857564563	JPCSSEPGCZCVPP-UHFFFAOYSA-N	465.487	3.483	0	1	JGAF	
COc1cc(N=c2[nH]c3cc(Oc4ncnc5c4cnn5C)ccc3n2C)cc(OC)c1OC	1857631324	BXURLFMHARHTQX-UHFFFAOYSA-N	461.482	3.234	0	1	JGAF	
C[C@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)CN2CCC(Oc3ccc(Cl)cc3)CC2)C1=O	1857653612	LIMXTEILSDCZAA-YADARESESA-N	475.948	3.150	0	1	JGAF	
COc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1	1911580171	NWUFKLOUKLIARG-VRFYTPIESA-N	480.948	3.082	0	1	JGAF	
CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H]([C@@H]2O)[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@]13C	2356571725	ABMRCUKAZOLQBK-JGHAVQNSSA-N	474.550	3.050	0	1	JGAF	
COc1ccc2c3c4n(c(=O)c2c1OC)[C]1C=CC(O[C@H](C)C(=O)NC(C)C)=CC1=C4C=CN3	2356861861	OWPHMBRGTFTLGX-CQSZACIVSA-N	460.510	3.489	0	1	JGAF	
CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO	13118546	YMUIYZCXJMHLPF-XWXLMPLOSA-N	479.533	3.357	0	3	JGAF	
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(OC)cc1)N[C@]21CCCN(Cc2ccc(Cl)cc2)C1=O	61921209	NGVJAOLTZDJKFD-PIXQIBFHSA-N	481.980	3.175	0	3	JGAF	
COc1ccc(CN2C(=O)[C@H](CC(=O)NCC3CCCCC3)CC(C(=O)N3CCOCC3)=C2C)cc1	61921953	OYLZBFIBINQNCH-QHCPKHFHSA-N	497.636	3.263	0	3	JGAF	
CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21	765515	HAQUWKYGWXKGIE-IFMALSPDSA-N	471.598	3.059	0	1	JGAF	
CCn1nnnc1C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1	26816875	XMERFHFYRWAKEF-XICOBVEKSA-N	470.476	3.073	0	1	JGAF	
Cc1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1OCC(=O)N1CCOCC1	28863746	MJOWUHOUCYLPKX-UHFFFAOYSA-N	458.458	3.052	0	1	JGAF	
CC[C@@H](C(=O)NC1[C@H]2CC3C[C@@H]1CC(C(=O)O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	36286308	VUJKPYBHOITRIE-NZCNKJHESA-N	494.558	3.397	0	1	JGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)NC1CCN(c3ccc(C(F)(F)F)cn3)CC1)C(=O)C2	40410287	AFNJCMOFGZACSP-JLTOFOAXSA-N	459.534	3.384	0	1	JGAF	
C[C@@H](NC(=O)c1cc(O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1)c1ccccc1	40934070	JYSDETLSPPVSOQ-PGMDNKBISA-N	487.600	3.337	0	1	JGAF	
O=C(c1ccccc1C(F)(F)F)N1CCCN(Cc2nc3cccc4c(=O)[nH][nH]c(n2)c34)CC1	59275782	HMEPCVZSVIWCBD-UHFFFAOYSA-N	470.455	3.166	0	1	JGAF	
CC[C@H](C)O[C@H]1OC(=O)C[C@@H]1NC(=O)[C@@H](CC(=O)NCCc1cccc2ncccc12)C(C)C	64373250	SUEDGOGFYWJFIM-HAMWIAMYSA-N	469.582	3.129	0	1	JGAF	
CC(C)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1	72109375	BKUBTORKXDPOIU-UHFFFAOYSA-N	471.623	3.314	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCO)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1	82214148	FGINKQYBBVCBJZ-CPBUKKLUSA-N	466.578	3.127	0	1	JGAF	
N[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccc(F)c(F)c1	88260754	WWYHQDLTSUNFEO-OFNKIYASSA-N	450.551	3.273	0	1	JGAF	
CCN1CCN(CC(=O)N[C@]2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)c(C)cc32)CC1	95555749	QSHXZIMPMPKDJM-QHCPKHFHSA-N	461.393	3.251	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccc(F)c1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95711731	HLWQBWVHAFMNAR-DVUHTVQOSA-N	490.597	3.400	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(Cl)cc2)O1)NCCc1ccccc1	95887193	CXJRMLHIKXWLHJ-WSOYEBOPSA-N	473.013	3.198	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2	95887984	YLSJJEXLPRQGDE-NWSQWKLXSA-N	486.613	3.295	0	1	JGAF	
COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1	95888602	ONBUVANDGSISIE-FBBABVLZSA-N	456.470	3.022	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CC3)CC[C@@H]21	95889079	ZHLZLPNOKHOQLT-ODGPQVTHSA-N	495.551	3.375	0	1	JGAF	
CCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1	95903139	KFOACEMMMUKWEO-AMZDVIMWSA-N	457.502	3.380	0	1	JGAF	
CNC(=O)Nc1ccc(-c2nc(N3C[C@H]4CC[C@H](C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1	101286179	LHKWYVSHKLEEJS-HUUCEWRRSA-N	461.448	3.175	0	1	JGAF	
CN(C)C[C@H](Cc1ccccc1)c1cc(OCCNS(=O)(=O)c2cnn(C)c2)ccc1Cl	114260294	XAOTZCGJNCMQTI-IBGZPJMESA-N	477.030	3.319	0	1	JGAF	
COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@H]1CN(CC(N)=O)CCO1	114821556	BLDLZCARBOCFMX-CQSZACIVSA-N	492.363	3.254	0	1	JGAF	
COc1cc(OC)nc(N2C[C@H]3CN(C(=O)c4nc(C)sc4-c4ccccc4F)C[C@@H]3C2)n1	116827859	HWURGVJSECZNLX-HUUCEWRRSA-N	469.542	3.273	0	1	JGAF	
CC(C)[C@@H](NC(=O)N[C@H]1CC[C@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1	118189579	OHILZTIHDULTLZ-KTIHBUSBSA-N	466.022	3.023	0	1	JGAF	
COc1cccc(CN2C(=O)N(c3cnn(Cc4c(C)noc4C)c3)C(=O)C2(C)C)c1OC	147335658	DEZBFYNFUYTTLC-UHFFFAOYSA-N	453.499	3.301	0	1	JGAF	
O=C(NCCc1ccc(F)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1	168563582	ZNEGJYUJSCLNJM-UEQSERJNSA-N	453.602	3.305	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@@H]3CCC[C@@H]2[C@@H]2c4cc(Cl)ccc4CCN2C3=O)cc(OC)c1OC	169353316	ADAYFRUPXFEKLX-KNKQGSTJSA-N	498.963	3.438	0	1	JGAF	
COc1cccc(-c2cc3c(O)c(C(=O)NCCCC(=O)O)ncc3n(Cc3ccccc3)c2=O)c1	169711072	JBSAKPBEYIPWNB-UHFFFAOYSA-N	487.512	3.421	0	1	JGAF	
Cc1cc(CN2C[C@@H]3C[C@H](C2)C3O)ccc1C(=O)Cn1ccc(OCc2ccccc2)cc1=O	169711388	RPJAPBFBXJXMOO-AELKHGAFSA-N	458.558	3.431	0	1	JGAF	
Cc1cc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc(N)c4C#N)CC3)n2)ccc1F	218711171	GIMRLCRHTAIQJM-UHFFFAOYSA-N	460.561	3.331	0	1	JGAF	
COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@@]34O[C@@](OC)(CC[C@]3(C)[C@H]1C2)OC4(C)C	257803252	ZVFMDVFPBVFGPG-AICATNHASA-N	474.550	3.413	0	1	JGAF	endogenous,in-man
CC1(C)[C@H]2CC[C@]1(C)C[C@@H]2NC(=O)[C@H](CC1CCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O	473111286	AFDQLRFIAXCERE-RSPJHRDISA-N	464.651	3.148	0	1	JGAF	
Cc1cc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1F	587046149	YSMKOVHRISCJGA-QTWZMDIBSA-N	476.622	3.023	0	1	JGAF	
CC[C@H](c1nc2cc(OC)c(C(=O)OC)cc2[nH]1)n1cc(I)c(C)n1	587185326	RTLWYCLXCXFDEI-CQSZACIVSA-N	454.268	3.467	0	1	JGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccc(CC(=O)O)c(N)c3)[nH]c2c1	587249490	BNCFLNFLAIMZDA-UHFFFAOYSA-N	452.492	3.249	0	1	JGAF	
CC(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](COC(=O)c1c(Cl)cc(Cl)cc1Cl)OC(C)=O	653861861	XPQQBRXKTDIELM-CPUCHLNUSA-N	465.669	3.149	0	1	JGAF	
Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2cc(C(F)F)c(F)c3c2CNC[C@H]3C)[C@@H](O)[C@H]1O	1857555637	BPGCVTQZZBZDRO-QGJGVJBTSA-N	462.472	3.137	0	1	JGAF	
CC(C)(O)CN1CCC(c2nc(COc3ccc(/C=C4\CC(=O)NC4=O)cc3F)cs2)CC1	1857640814	QPIZEHYLQJVZDJ-RQZCQDPDSA-N	473.570	3.241	0	1	JGAF	
COC(=O)CCc1cc2c3c(ccc(NS(=O)(=O)c4ccccc4OC)c3c1)N(C)C2=O	1911584784	NKMWIHGBJHIWLM-UHFFFAOYSA-N	454.504	3.345	0	1	JGAF	
CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2CCCOC)c1	6550799	HLMNYPILCRUEHJ-UHFFFAOYSA-N	455.540	3.284	0	3	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1	768335	QAAJUQVYAFSUEO-CYXNTTPDSA-N	488.584	3.274	0	1	JGAF	
CCOC(=O)[C@@H]1ON2O[C@@H](O[C@@H]3CCCC3(c3ccccc3)c3ccccc3)C[C@H]3OC(=O)[C@@H]1[C@@H]32	6002008	HLZJVFBGLRFUNF-TZNXUKFXSA-N	479.529	3.292	0	1	JGAF	
COc1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)C2)c1	8598568	WDGDHKZNEVPUEB-KRWDZBQOSA-N	487.578	3.018	0	1	JGAF	
COc1ccc(OC[C@H](O)CN2CCN([C@@H](CNC(=O)c3ccccc3)c3ccccc3)CC2)cc1	26165501	DUVOINUOAIPORF-NAKRPHOHSA-N	489.616	3.224	0	1	JGAF	
O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)cc3SCc3cccnc32)CC1	26574415	UBHOMARBJHLMPA-DEOSSOPVSA-N	466.994	3.450	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1ccccc1)OCO3	28388859	UGOXQGWQARZNSA-MHZLTWQESA-N	468.465	3.475	0	1	JGAF	
Cc1cc2ncc(=O)n(CC(=O)N3CCC[C@@H](c4ccccc4)[C@@H]3CN3CCOCC3)c2cc1C	29044817	HOXGYLKYFIXRJK-OZXSUGGESA-N	474.605	3.120	0	1	JGAF	
C[C@@H](NC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1)c1ccccc1	29470681	XEXSEVKNWZBLNW-FYYLOGMGSA-N	464.562	3.351	0	1	JGAF	
CN[C@@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)/C=C/c4ccc(Cl)s4)C3=O)ccc21	66077569	QQDDFGWEAHLIJD-RZAXMFKLSA-N	452.001	3.304	0	1	JGAF	
COc1cc2nc(NC[C@H](O)CO)nc(NCCc3ccc(Cl)cc3Cl)c2cc1OC	82131825	BDPUHRMEGZHSNJ-AWEZNQCLSA-N	467.353	3.374	0	1	JGAF	
Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)n(C3CCC3)c(=O)c12	88345794	VTKFJEPWTIAHLO-UHFFFAOYSA-N	486.317	3.410	0	1	JGAF	
C[C@@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cc(F)ccc2F)O1)c1ccccc1	95605377	DQNXWMIBEYQZGI-PQSSVSIVSA-N	474.548	3.342	0	1	JGAF	
CC(C)N1C[C@@H](CN(C)Cc2ccc(Cl)cc2)Oc2c(NC(=O)c3ncn[nH]3)cccc2C1=O	95665581	MYYIBSWQIOZHOB-GOSISDBHSA-N	482.972	3.454	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CC1CCOCC1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95687142	RCCAWNPKHJWALP-YDIMBITNSA-N	475.630	3.268	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCC2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O	95711388	MKLDFZURSXKUJK-DGGJZMOXSA-N	469.557	3.366	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95725961	IKRCBGVJLYAPGL-AUWTYGASSA-N	490.597	3.400	0	1	JGAF	
CCCCN1CCC(COC(=O)c2cc([123I])c(N)c3c2OCCO3)CC1	100060055	FCKKCDRMGKXQDK-BMILMZPDSA-N	470.341	3.314	0	1	JGAF	in-vitro
CCc1cc(-c2noc(-c3cc(C)nc(CC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	103241784	XUUJHESXLQZPNS-QFIPXVFZSA-N	482.581	3.025	0	1	JGAF	
CN1CCN(CCCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(F)cc2Cl)CC1	104187669	LFEKNILSLIRVKH-FYYLOGMGSA-N	458.965	3.325	0	1	JGAF	
CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)c(C)c2)nc1N[C@H]1CC[C@](C)(O)CC1	113478319	SXXQNMCINIZDDH-SKUGRUHMSA-N	481.645	3.047	0	1	JGAF	
CC1(C)CCc2c(C(=O)Nc3cnn([C@@H](CCS(C)(=O)=O)c4ccccc4)c3)n[nH]c2C1	143847656	GLURFGLYQHSJCV-FQEVSTJZSA-N	455.584	3.398	0	1	JGAF	
CCOC(=O)[C@@H]1[C@H](c2ccc(C)cc2)N(N=O)[C@@H](c2ccc(C)cc2)[C@@H](C(=O)OCC)S1(=O)=O	169306009	QKPWVFBYPJDGJQ-CMOCDZPBSA-N	488.562	3.361	0	1	JGAF	
CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(Cl)c4)cn32)C(C)(C)C)CC1	169325511	QUKALHWYSNHRNQ-JTHBVZDNSA-N	486.060	3.261	0	1	JGAF	
CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)N[C@@H]4CCC[C@@H](C)[C@@H]4C)C3)cc2C[C@@H]1C	169341230	MWPIJFMACZFPTL-GLQQBBBESA-N	475.655	3.326	0	1	JGAF	
Cc1ccc(C(=O)OC2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	202165354	RZFSTOKHKRDWHV-DEOSSOPVSA-N	456.493	3.074	0	1	JGAF	
Cc1cc2c(Nc3cn[nH]c3C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)ncnc2s1	205806471	UOYOWVPLBRMQFZ-UHFFFAOYSA-N	462.583	3.466	0	1	JGAF	
O=C(C[C@@H]1CC=CCC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO	254011741	IGHLVEHMNFDNAF-SONWIMMPSA-N	496.579	3.240	0	1	JGAF	
COc1cnc2ccc(=O)n(CCN3CCC(NC(=S)NCc4ccc(Cl)cc4)CC3)c2c1	299825976	MKTZEIPYNXLIRA-UHFFFAOYSA-N	486.041	3.187	0	1	JGAF	
COC1=COC(CSc2nnnn2-c2ccccc2)=C[C@@]12CC(=O)c1cc(C)cc(N)c1O2	587409129	KMDGQUWXSLBOEL-HSZRJFAPSA-N	463.519	3.451	0	1	JGAF	
C[C@@H]1C[C@@]23C[C@H]4C(C)(C)[C@@]5(C[C@]4(CN2C1=O)N(C)C3=O)C(=O)Nc1c5ccc2c1C=CC(C)(C)O2	653779584	CCCBJAASKLBNPN-CJPPBLRISA-N	475.589	3.329	0	1	JGAF	
CC(=O)Nc1ccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)cc1	653847630	FKBLDGUTNDFWSK-UHFFFAOYSA-N	475.597	3.334	0	1	JGAF	
CN(C)C/C=C/C(=O)N1CCc2[nH]c3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn3c2CC1	1772573104	RKSWJHGSLYMWRE-RMKNXTFCSA-N	498.587	3.266	0	1	JGAF	
CC/C(C)=C/C(=O)O[C@H]1[C@@H](C)C[C@@H]2O[C@@]1(O)[C@H](O)[C@]1(C)CC[C@@H](O1)C(C)(C)C=C[C@@H](C)C2=O	1857627556	YMEAIOHYSIGDJY-NPHZECCYSA-N	464.599	3.468	0	1	JGAF	
CN(C)c1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@H]4CNS(=O)(=O)c3ccccc3)n(C)n2)cc1	2356866206	WEIKXSGACBJSHF-ODGPQVTHSA-N	479.650	3.309	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NCC1CC1	61922803	TUZKBHQBMODFEV-YWWGLXIYSA-N	451.523	3.241	0	3	JGAF	
Cc1ccc(Cn2cc(CN3[C@H](C)COc4cc(Br)ccc4S3(=O)=O)nn2)cc1	96020674	IRSWRVKMKOUYCM-OAHLLOKOSA-N	477.384	3.369	0	3	JGAF	
O=P(O)(O)[C@@H](Cc1ccc2c(c1)OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1	26010634	VICZFKNTXNDQOA-REWPJTCUSA-N	493.460	3.215	0	1	JGAF	
CCCOc1ccc(Cl)cc1C[C@@H]1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O	28894319	PQMWWCUSCSQSDA-OAHLLOKOSA-N	485.389	3.288	0	1	JGAF	
COc1cccc([C@@H](Cc2ccccc2)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)c1	28958033	RDRFEDNBEUPJBQ-JTHBVZDNSA-N	470.591	3.249	0	1	JGAF	
O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cccc(F)c3C(F)(F)F)CC2)nn1	38335865	AHPITNKHMUCYLX-UHFFFAOYSA-N	465.451	3.127	0	1	JGAF	
C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](C[C@H]2O)C3(C)C)CCN1c1ncc(C(F)(F)F)cc1F	40393451	PMSFEOUVENKQAA-AADOQKPJSA-N	479.540	3.267	0	1	JGAF	
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H]([C@H](C)NC(C)=O)C1	49780911	VAEMBNWVIAOFQG-ZMOPTYKHSA-N	487.685	3.348	0	1	JGAF	
CN1CCN(CC(=O)N[C@@]2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)cc(Cl)c32)CC1	59029129	QWXCJLADFZSOQG-OAQYLSRUSA-N	467.784	3.206	0	1	JGAF	
COc1ccccc1CCNc1nc(N2CCC[C@H](C(N)=O)C2)nc2cc(OC)c(OC)cc12	82127794	MQGNRKSWLUVXPF-KRWDZBQOSA-N	465.554	3.012	0	1	JGAF	
C[C@@H](C(=O)NCc1ccc(I)cc1)c1ccc(NS(C)(=O)=O)c(F)c1	82158043	VPPQINADSXUMDZ-LLVKDONJSA-N	476.311	3.222	0	1	JGAF	
O=C(NCc1ccccc1F)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	82196947	KVRRMZJMAACBLO-XUZZJYLKSA-N	462.525	3.165	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1ccccc1OC	82213947	MHNANIWYPMHXLE-KKVUFZFASA-N	452.551	3.473	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CCC1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95679605	KTUGKSODXLWIKE-JKSBSHDWSA-N	459.587	3.168	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CCc1ccccc1)[C@H](C)CO2	95691578	YLSSHOUFIJNTGO-IPVFLDMMSA-N	497.636	3.320	0	1	JGAF	
Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2	95715374	PDKSEBPZHUJMLV-ZYLNGJIFSA-N	488.588	3.444	0	1	JGAF	
COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CC2CC2)O3)c1	95727384	QTELOAMSFJGCTO-GGUMNFRJSA-N	481.593	3.236	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCCCC5)C[C@H]34)cc2)cc1	95866381	PQKHHFJMFRTJBJ-SLQPCKNISA-N	489.616	3.133	0	1	JGAF	
CN1c2ccc(Br)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@@H]1CO	95878130	ULADMOGJONTOQV-AYOQOUSVSA-N	455.349	3.151	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCC1CC1	95899876	HAIWIOZAFYTMPU-YCYVKTGYSA-N	469.513	3.380	0	1	JGAF	
CCOc1ncc(F)c(NC2=NCC3=C2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)n1	96172487	XQEZDYDIVLDSJI-HXUWFJFHSA-N	481.576	3.242	0	1	JGAF	
COCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)nc1	144744297	KMUOWVJTLAOVPK-PZJWPPBQSA-N	463.575	3.235	0	1	JGAF	
Nc1ncnc(N2CCN([C@@H](CN3CCC3)c3ccc(F)c(C(F)(F)F)c3)CC2)c1-c1cn[nH]c1	219318955	HYVUUZDNESHEAW-IBGZPJMESA-N	490.509	3.176	0	1	JGAF	
COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2OC(C(=O)O)C(=O)O)cc1	473108846	OXAXIZSICMWYNJ-UHFFFAOYSA-N	470.430	3.305	0	1	JGAF	
O=S(=O)(NCCc1nc2ccc(O)cc2[nH]1)c1cc(Br)ccc1Br	586943458	XKLBHRRAEAHLSA-UHFFFAOYSA-N	475.162	3.315	0	1	JGAF	
Cc1cc(-c2nc3cc(S(=O)(=O)N(C)C)ccc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F	587124785	LXSZIAHXFKKUHP-UHFFFAOYSA-N	462.475	3.050	0	1	JGAF	
COC(=O)c1cc2[nH]c([C@H](N)Cc3ccc(I)cc3)nc2cc1OC	587183641	FSRFMBMNEKQQIG-CYBMUJFWSA-N	451.264	3.205	0	1	JGAF	
NNc1nc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c(Cl)c(N)c1Cl	587657526	WZCGRKXAPURYNR-UHFFFAOYSA-N	459.268	3.461	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)CN3CCOCC3)c(=O)c3ccccc23)c(O)c1	587667072	GJQMTCKJCDXUFP-SFHVURJKSA-N	464.566	3.224	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)C[C@H]3CCS(=O)(=O)C3)c(=O)c3ccccc23)cc1OCC	587670639	MBQVDAAKXPVVPZ-MRXNPFEDSA-N	470.547	3.326	0	1	JGAF	
COCCCNC(=O)C1=C(N)Oc2ccccc2[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	587758574	YGBSJMLFRQINBY-ZAMGYDSWSA-N	490.373	3.081	0	1	JGAF	
COCCNc1nc(SC)ncc1[C@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963141806	KTFBHWCLFIZGKU-KBPBESRZSA-N	481.600	3.049	0	1	JGAF	
COCCNC[C@@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(F)c(Cl)c1	1772584724	IXOYHOQVSOUCHO-LJQANCHMSA-N	464.973	3.134	0	1	JGAF	
COc1ccccc1NC(=O)NC[C@@H]1O[C@@H](Cc2cc(-c3cccc(O)c3)on2)CC[C@@H]1O	2356575342	JRZLKLYITZFMGZ-RFWXGWTQSA-N	453.495	3.329	0	1	JGAF	
COc1ccc(C(=O)NC[C@@H]2O[C@@H](Cc3cc(COc4ccccc4)on3)CC[C@@H]2O)cc1	2356638424	CGGDAYLSBMMFFD-NHTMILBNSA-N	452.507	3.143	0	1	JGAF	
COc1c2ccc(c1OC)Oc1cc(ccc1O)C=CC(=O)NCCCNCCCCNC(=O)C=C2	2356729297	VLJFIIWEERHAMV-UHFFFAOYSA-N	495.576	3.234	0	1	JGAF	
CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](OC(=O)CC(C)=CC(=O)O)[C@H](O)C[C@H](C)[C@@H]2[C@@]1(C)C(=O)CCO	2356793351	KJWAVLVCRZZPRH-KPLDOOLFSA-N	450.572	3.142	0	1	JGAF	
Cc1cc(N2CCN(S(C)(=O)=O)C[C@@H]2C)ccc1N1CCN(Cc2ccccc2)[C@@H](C)C1	199272019	SEOAVRJPHWYWJX-VXKWHMMOSA-N	456.656	3.176	0	3	JGAF	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NC[C@@H]2CCCO2)C(=O)[C@@]31C	2111809	SWNXCHNBTBRCPM-CBZJRKILSA-N	488.544	3.325	0	1	JGAF	biogenic
CC(C)NS(=O)(=O)c1ccc2[nH]c3nc(SCC(=O)Nc4ccc(F)c(F)c4)nnc3c2c1	3019826	GAPGHEGXKKUYGY-UHFFFAOYSA-N	492.533	3.202	0	1	JGAF	
CC[C@@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	4054628	RRVWREPFSRLKMH-BPAFIMBUSA-N	462.930	3.345	0	1	JGAF	
CN(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCc3cccs3)c(=O)c2c1	6181008	SPESHKXEPFWHFZ-UHFFFAOYSA-N	467.572	3.340	0	1	JGAF	
COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@@H](NC(=O)c3cnccn3)C[C@@H]1C(=O)N2	25202205	TWAJBFDNQVCQAP-IIBYNOLFSA-N	491.935	3.161	0	1	JGAF	biogenic
COc1ccc(COCC(=O)N2C(=O)[C@@H](C)[C@@H]3[C@@H]2CC[C@H]3C(=O)OCc2ccccc2)cc1	27519452	QMRZRXOWKLUVIY-RVTRJAIUSA-N	451.519	3.355	0	1	JGAF	
CC[C@H]1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3ccccc3Cl)c(=O)[nH]c2c1	28640151	JDFOMLUWOMEVIP-IBGZPJMESA-N	468.985	3.386	0	1	JGAF	
C/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)COC(=O)c1ccc(C(=O)c2ccccc2)cc1	34074950	VYOANQROSOQCCL-SDNWHVSQSA-N	470.307	3.247	0	1	JGAF	
NCC1(c2ccccc2)CCN([C@@H]2Cc3c(I)cccc3C[C@H]2O)CC1	40866033	KGIAXLXHOYZACK-NHCUHLMSSA-N	462.375	3.112	0	1	JGAF	
O=C1[C@@H](NS(=O)(=O)c2ccc3c(Cl)c[nH]c3c2)CCN1c1ccc([C@H]2CCCN2)cc1F	66079182	ZNPDOYMGSIHJPU-MOPGFXCFSA-N	476.961	3.469	0	1	JGAF	
COc1ccc([C@H](CC(=O)N2CCN(Cc3nc(CO)co3)CC2)c2cccc(F)c2)cc1	66258764	YBGYZFXZFQTOIP-QHCPKHFHSA-N	453.514	3.181	0	1	JGAF	
O=C(O)[C@@H](CCNC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O	71329866	MXSMLNZOFUZNJN-NRFANRHFSA-N	469.541	3.209	0	1	JGAF	
CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)C[C@@H](C(C)C)N2	82206859	UGXQHSPOPANCRG-INIZCTEOSA-N	469.369	3.180	0	1	JGAF	
Cc1cc(S(=O)(=O)C2CCCC2)cc(=O)n1[C@@H](C[C@@H]1CCCCO1)C(=O)Nc1nccs1	95604163	HCVHVRCQVFIMNC-LPHOPBHVSA-N	479.624	3.469	0	1	JGAF	
CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(C)c4)cc3C(=O)N2C)O1	95892459	WYPBPPMWJUYBBH-VCOUNFBDSA-N	466.538	3.156	0	1	JGAF	
CCOc1ccc(N2C(=O)C[C@@H]([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC)N(c3ccco3)C2=O)cc1	98081933	PQTBEQKGXULZBZ-GVJIXFOXSA-N	472.494	3.302	0	1	JGAF	
O=C(O)C12CC3C[C@@H](C1)C(NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CC1)[C@@H](C3)C2	100066631	DVRJUYYCTLYDFA-KUSGPHIASA-N	492.542	3.151	0	1	JGAF	
NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3)ncnc12	114348943	SXRDYOQJUBMFGG-UHFFFAOYSA-N	455.474	3.364	0	1	JGAF	
CNC(=O)c1ccc(Nc2nc(NCc3ccccc3N(C)S(C)(=O)=O)c3cc[nH]c3n2)cc1	115763616	HRFQKGWAZLUEQN-UHFFFAOYSA-N	479.566	3.069	0	1	JGAF	
C[C@H](CO)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	118925014	DNMOMLRFWQIHJP-LNCIYTDWSA-N	452.676	3.353	0	1	JGAF	
Cc1ccccc1[C@@H]1CN(C)C[C@H]1NC(=O)N1CCc2[nH]nc(-c3ccc4c(c3)CCO4)c2C1	144495681	ORSMWQIMBQWFDB-XUZZJYLKSA-N	457.578	3.486	0	1	JGAF	
COC(=O)c1cnc(N2CCN(c3nnc(-c4ccc(F)c(C#N)c4)c(C)c3C)C[C@H]2C)cn1	201144460	MKMMPXPZIKKINZ-CQSZACIVSA-N	461.501	3.063	0	1	JGAF	
Cc1cccc(Cn2c(-c3cn4c(C)nnc4c(NC(C)C)n3)nc3cnc(N4CCOCC4)cc32)n1	209315582	STCCXFZWQGBXJD-UHFFFAOYSA-N	498.595	3.253	0	1	JGAF	
CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C	299884597	UCGPMFCPODRVKB-NPPFBWRTSA-N	493.048	3.156	0	1	JGAF	
CCc1ccc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1Br	586976133	DEICAWXKXDEREU-UHFFFAOYSA-N	457.372	3.305	0	1	JGAF	
O=C(c1ccccc1)c1ccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2c1	587184553	BPESWYZTECFQCG-UHFFFAOYSA-N	472.242	3.342	0	1	JGAF	
CCCN1CCC2(CC1)NCc1cc(OC)c(OC)cc1[C@@]21c2ccsc2CCN1C(N)=O	962693271	ACDNDSYDJTWUCP-VWLOTQADSA-N	470.639	3.294	0	1	JGAF	
C[C@]1(c2sc(N3CCNCC3)nc2-c2ccccc2)N[C@H](C(=O)O)Cc2cc(F)ccc21	962914137	RUJJMAJYMIXDNJ-CYFREDJKSA-N	452.555	3.221	0	1	JGAF	
COc1cccc([C@@]2(CC3OCCO3)NCC3(CCOCC3)c3ccc(OC)c(OC)c32)c1	963193901	VWQSSXJXKNMOOT-AREMUKBSSA-N	455.551	3.370	0	1	JGAF	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1	1772612365	MOVOFFZXYKIKPP-AWEZNQCLSA-N	451.426	3.358	0	1	JGAF	
CCCCS(=O)(=O)Nc1ccc([C@]2(C)NC(=O)N(CC(=O)c3ccc(F)cc3F)C2=O)cc1	1857534800	PYUHXZUDKSZTRH-QFIPXVFZSA-N	479.505	3.157	0	1	JGAF	
COCc1nnc(N2C[C@@H]3COC[C@@]3(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1	1857604228	XYZWCVWGQUACKI-PEBXRYMYSA-N	459.909	3.014	0	1	JGAF	
COc1cc(C2=CC3=NO[C@](CO)(c4ccc(F)cc4)N3CCO2)ccc1-n1cnc(C)c1	1911582061	ANQFDNCBCZMHHP-XMMPIXPASA-N	450.470	3.191	0	1	JGAF	
COc1ccccc1N1CCN(C[C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2ccsc2)CC1	2356297982	IWQRTYPYHJWRCB-TUNNFDKTSA-N	469.655	3.411	0	1	JGAF	
CCNC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccc3OC)[C@H](O)[C@@H]2[C@@H]1C	2356312155	DGJUTBJABJEMNJ-GZYDUQGMSA-N	459.631	3.459	0	1	JGAF	
COc1cc([C@@H]2c3cc4c(cc3C[C@H](COC(C)=O)[C@H]2COC(C)=O)OCO4)cc(OC)c1O	2356553876	GLRUMQMKXILLFB-ROMRWMGNSA-N	472.490	3.185	0	1	JGAF	
CS(=O)(=O)Nc1cccc2c1ccn2CC(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]21	2356764367	CHJMBPKLGLWPBE-ZYOGIXFISA-N	482.650	3.434	0	1	JGAF	
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)c2coc(n2)[C@H](C)NC(=O)c2csc1n2	2356798573	SRBVEPMXRCSCCU-VEABSNGSSA-N	488.595	3.400	0	1	JGAF	
C[C@@]1(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)CCN1C(=O)C/C=C/c1ccccc1	61897456	YVLDVFCPSRLZJN-XPUAEESYSA-N	464.490	3.187	0	3	JGAF	
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H]2CCN(Cc3ccccc3)C[C@H]21	199267330	VXKRCGWPRWUBIN-SNJCGAMXSA-N	486.657	3.163	0	3	JGAF	
CC(C)CN1C(=O)C[C@]2(C(=O)N(C)c3ccc(NS(=O)(=O)C4CC4)cc32)[C@H]1c1ccccc1	203470197	YJIVNNXDJNZCEV-ILBGXUMGSA-N	467.591	3.435	0	3	JGAF	
Cc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)N5CCOCC5)cc4)c13)N=C2N	13450222	SEMAZTBFOHHMIP-UHFFFAOYSA-N	450.564	3.156	0	1	JGAF	
COc1cccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)c1	26475845	UVCYZCWBCCZIRY-LEOXJPRUSA-N	469.582	3.229	0	1	JGAF	
N[C@@H](Cc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(=O)[nH]n3)c2)c(Cl)c1)C(=O)O	26982927	MOCCENJFPPHRBX-INIZCTEOSA-N	450.278	3.120	0	1	JGAF	
CN[C@H]1CCN([C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O	27319870	CKXVTFJGNRLOKF-QTRWAJEPSA-N	499.721	3.311	0	1	JGAF	
COc1ccccc1N1CCN(C[C@H](O)CCNC(=O)c2ccc(-c3ccccn3)cc2)CC1	28711333	YPXXSRYKHFAWBF-HSZRJFAPSA-N	460.578	3.060	0	1	JGAF	
COc1cc2nc(N3CCN(C(=O)c4ccc(C)o4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC	28713894	FZQMRWTUMFXQNY-ZWKOTPCHSA-N	451.527	3.404	0	1	JGAF	
CC(=O)O[C@@H]1C[C@]2(C)C=C[C@@H](O)[C@@]3([C@@H](O)CC[C@@](C)(C4CCCC4)[C@H]13)[C@@]2(O)CCC1=CC(=O)OC1	85542273	QGQIVJAVBWSGGX-IQKHOVMASA-N	488.621	3.207	0	1	JGAF	biogenic,in-vitro
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccn3)cc2OC[C@@H](C)N(C(=O)C2CC2)C[C@H]1C	95565511	RBIXBHHYAYGNQR-QZTZHPFYSA-N	494.592	3.077	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95689254	SPZGDJFWGCVUSP-OJLQRUNKSA-N	485.556	3.431	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CC1CCOCC1)[C@@H](C)CO2	95690783	WMGIIIYIYFXVGX-AXHZCLLHSA-N	475.630	3.268	0	1	JGAF	
CN1CCN(c2ccc(Cc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cn4n3)cc2)CC1	96169563	KOJNVVDFGZKOFR-UHFFFAOYSA-N	461.591	3.142	0	1	JGAF	
Cc1nc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)nc(O)c1Cc1ccccc1	96940233	CWKSXTMMSXHYOD-UHFFFAOYSA-N	463.968	3.357	0	1	JGAF	
Cc1c2c(nn1CC(=O)NCc1cccc(Br)c1)-c1ccccc1S(=O)(=O)N2C	103195185	DXKUOUKHVFMQAT-UHFFFAOYSA-N	475.368	3.076	0	1	JGAF	
C[C@H]1C[C@H]1C(=O)Nc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1	113090562	VXAFCTCYCJJFOM-VQPPSCEASA-N	463.513	3.154	0	1	JGAF	
CCOc1nn2c(=N)n(CC(=O)c3cc(OCCCCO)c(OC)c(C(C)(C)C)c3)nc2c(C)c1C	115496156	ZAJLWCTWBGHUSE-UHFFFAOYSA-N	499.612	3.366	0	1	JGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccccc3)CC2)C1	118794940	WWCQUYYZUBAXIG-UHFFFAOYSA-N	466.549	3.051	0	1	JGAF	
C[C@@H](CO)C/C=C/[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	136458241	JDYBYLDAGNFGGW-CDMSYULFSA-N	450.660	3.129	0	1	JGAF	
CCN1CC(C)(C)Oc2nc(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)NC)cc3F)c2C1=O	142210797	AVFRYWCUPNVRAN-IYBDPMFKSA-N	498.559	3.035	0	1	JGAF	
COC(=O)CCC(=O)O[C@@H](C)C[C@H]1CC[C@@H]([C@@H](C)Cn2cc(-c3cccc(NC(C)=O)c3)nn2)O1	169298609	DSFDJNCRHRERNO-GZSQKZNCSA-N	486.569	3.362	0	1	JGAF	
COc1cc([C@H]2Oc3ccc(-c4oc5cc(O)cc(O)c5c(=O)c4O)cc3O[C@@H]2CO)ccc1O	238757805	SCPXVNQGJQJUJB-HYBUGGRVSA-N	480.425	3.164	0	1	JGAF	
C[C@@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@H]2[C@H]3C[C@H](O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	255208822	FBWIHYMJXKTMIF-QKOMAQNUSA-N	466.659	3.446	0	1	JGAF	
CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H]1COC(=O)C1	261076655	BASUFRLNFQJYSV-AWEZNQCLSA-N	475.542	3.171	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C	299883694	RUIYUMXARXRRHC-TUNNFDKTSA-N	471.623	3.127	0	1	JGAF	
CCOC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)CC(=O)c3cc(C)cc(N)c3O2)c1C(=O)OCC	587384344	KKUGJWGNLZCIBL-RUZDIDTESA-N	496.495	3.222	0	1	JGAF	
CCS(=O)(=O)N1CCC[C@H](C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)C1	587658194	KUQFMDAPEFTIHL-HNNXBMFYSA-N	461.490	3.044	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCC(=O)N3CCOCC3)cc2)N1	587767569	RTEOBUXPFMWMMN-PEBXRYMYSA-N	463.347	3.449	0	1	JGAF	
COC(=O)[C@@]1(CC(=O)c2ccc3c(c2)OCO3)N[C@H](C)Cc2ccc(F)c(Br)c21	587831983	ARRVXVXYAXRBBI-FIKIJFGZSA-N	464.287	3.492	0	1	JGAF	
O=C(O)c1cccc2c1CCN[C@@]21C=CN(C[C@@H]2CCCO2)C(=O)[C@@H]1Cc1ccc(F)cc1	963124969	RLRKIXQSRRQQPD-CZZAQMAHSA-N	450.510	3.259	0	1	JGAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(CN1CCN(C)CC1)c1ccc(Br)cc1	963605782	HGVOOKFELPTVEH-OSPHWJPCSA-N	474.443	3.492	0	1	JGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@H]1c1cccc(Br)n1	963706075	UEQVIUZNOSLGEJ-RCZSKKKRSA-N	496.361	3.047	0	1	JGAF	
Cc1cc(C)c(S(=O)(=O)N2CCN(Cn3cc4c(=O)oc5ccccc5c4n3)CC2)c(C)c1	1857539462	UJMDJDWTDFWOEL-UHFFFAOYSA-N	466.563	3.032	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3nc(-c4ccccc4)cs3)CC2)cc1	1857568381	JLHHTLOXJKGLLY-UHFFFAOYSA-N	486.619	3.154	0	1	JGAF	
O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CCNCC1	1857750738	TTWDKDXTZGMPNA-UHFFFAOYSA-N	461.225	3.498	0	1	JGAF	
CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NCCCCCCCCCCNC1=O	1911571219	YFNFUMKVUAWFLZ-HVCNVCAESA-N	486.701	3.474	0	1	JGAF	
CC[C@H](O)c1cc(=O)c2c(O)c3c(cc2o1)O[C@@](C)(CCc1ccc(N)c(CCOC)c1)[C@@H](O)C3	2356320045	BNSQCPNBHUAJHA-SZJUTTIESA-N	483.561	3.400	0	1	JGAF	
CC1(C)COCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)s3)o2)cc1	2723595	JGWZRQJNNZDRTB-UHFFFAOYSA-N	468.944	3.461	0	3	JGAF	aggregator
COc1ccc(OC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)c1	4034741	DJISNTKFXVCRGW-UHFFFAOYSA-N	459.524	3.451	0	3	JGAF	
CC(C)(Cc1cccc(CC(=O)NCc2ccccc2)c1)NC[C@H](O)c1ccc(O)c(CO)c1	28703723	RJMSFLODFKHYEI-SANMLTNESA-N	462.590	3.388	0	1	JGAF	
COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)O)cc1	29319045	WJFAAUIYJQVQJJ-ZEQRLZLVSA-N	476.529	3.345	0	1	JGAF	
O=C(Nc1cccc(-c2cc(N3CCOCC3)nc(-c3cccc(O)c3)n2)c1)[C@H]1CCCNC1	35821020	VUGQZQYFAVOUCL-FQEVSTJZSA-N	459.550	3.291	0	1	JGAF	
CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccc(F)cc3)nc(N3CCNCC3)nc12	35880287	YBBACVAVZQMBOM-UHFFFAOYSA-N	467.471	3.260	0	1	JGAF	
COc1ccc(-n2cc(C(=O)NCCN3CCN(c4cccc(Cl)c4Cl)CC3)nn2)cc1	45290748	MVSNQBPXCXCTOS-UHFFFAOYSA-N	475.380	3.135	0	1	JGAF	
O=C(NC[C@H](O)c1ccccc1)c1ccc(N2CCC3(CCc4ccccc4C3=O)CC2)nn1	45392685	FQIFULLUVUVEGR-QHCPKHFHSA-N	456.546	3.356	0	1	JGAF	
CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)N2CCCCC2)cs1	82071175	MECQGLZWXGGDSC-IBGZPJMESA-N	490.651	3.147	0	1	JGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@H]2C(N)=O)cs1	82073193	BZIIPMQAXUWYOY-IBGZPJMESA-N	479.562	3.290	0	1	JGAF	
CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](C)CO	82208957	GRQMXKOBHXGZOM-KDPVLRAPSA-N	458.599	3.162	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](C)CO	82213286	ZSFAYVWGMIADLB-XJABCFGWSA-N	485.650	3.398	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccnc1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95680785	BQGUFPTYIISMOH-YDIMBITNSA-N	468.598	3.436	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccncc1)C[C@H](C)[C@H](OC)CN(C)C2=O	95687171	YWXSVTHBRJTWKV-AXHZCLLHSA-N	496.608	3.467	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(Cc2ccccc2)C[C@H]1C	95688139	WJBWAEMDDWABOV-KHCICDEESA-N	489.638	3.064	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H](C)N(C(C)=O)C[C@@H]1C	95690320	YOWCQSGRJVNXNF-HKARXFIJSA-N	459.587	3.168	0	1	JGAF	
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)O3)cc1	95700620	WGSGXVSODFBLEX-UMEGOILYSA-N	488.588	3.444	0	1	JGAF	
COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1	95888414	UEMGDHPMGQFWDS-QFUCXCTJSA-N	456.470	3.022	0	1	JGAF	
CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95888969	VIMBYAUSLOBJBL-CNDZOEFASA-N	487.503	3.076	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(OC)cc4)cc3C(=O)N2C)O1	95889423	UPADMYAUSIELRV-ODGPQVTHSA-N	495.576	3.244	0	1	JGAF	
COc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)O)O[C@@H]2CO3)c1	95889516	VQAXLCHOWXAFBB-YFVAEKQCSA-N	469.494	3.195	0	1	JGAF	
CN1CCN(c2ccc(Cc3nc4c(-c5ccc(CS(C)(=O)=O)cc5)cccn4n3)cc2)CC1	96169574	VOFPBBNYSLYVQB-UHFFFAOYSA-N	475.618	3.284	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)c3ccc(F)cc3)cc2)cc1	100106352	FAZIANQNHICOSQ-QEIWAGNOSA-N	479.577	3.323	0	1	JGAF	
Cc1cc(-c2cnn(C)c2)cc(-c2cnc(N)c(C(=O)NC3[C@@H]4CC5C[C@@H]3CC(O)(C5)C4)n2)c1	101503504	YILGBSLNSQNFHH-IUTIJPMMSA-N	458.566	3.104	0	1	JGAF	
Cc1cc(C(=O)N2CCC3(CC2)CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CCO3)no1	103230957	XZXHOWLLQMKXJY-UHFFFAOYSA-N	468.432	3.421	0	1	JGAF	
CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(F)cc3)CCC1)N(C(=N)N)CC2	117337021	AWTKAZNIOHIRTB-HSZRJFAPSA-N	488.629	3.448	0	1	JGAF	
CN(C(=O)c1ccc(Cl)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1)c1ccccc1	137016241	YXEAJXIICFKZNU-UHFFFAOYSA-N	455.879	3.369	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc5c(cc4[nH]3)OCCCO5)cccc12	586942253	URRCMCOKWUKKSX-UHFFFAOYSA-N	452.536	3.422	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3nc([C@H](C(C)C)N(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587198229	CJUOSUDWBCXFQJ-QFIPXVFZSA-N	482.610	3.420	0	1	JGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(Cc5ccc(N)nc5)[nH]c4c3)cc2)CC1	587255115	YJVOXTMCJYXELN-UHFFFAOYSA-N	469.593	3.173	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@H](c1c(N3CCC(C(N)=O)CC3)nc3c(C)cccn3c1=O)CC2=O	587486104	SNNRRGYMBZPLEL-NRFANRHFSA-N	490.560	3.069	0	1	JGAF	
CCn1cc([C@]2(CN3CCOCC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1	587756074	JZHFLIFWAMBDBC-QKKBWIMNSA-N	451.384	3.223	0	1	JGAF	
COC(=O)[C@]1(c2ccc(F)c(F)c2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963142962	LTLQVXUWESFMFE-VLIAUNLRSA-N	454.451	3.084	0	1	JGAF	
CN(C)c1ccc(Oc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@H]3C(=O)C(=O)O)cc2)cc1	27519790	XIMLFZSNGXTRSL-QHCPKHFHSA-N	480.542	3.314	0	1	JGAF	
O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccc(I)s1	28524345	DMBSWJMVDSGAIT-RHSMWYFYSA-N	453.349	3.183	0	1	JGAF	
Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)oc2ccccc2c1=O	28525628	NXJLAEJXXGTAOG-QFIPXVFZSA-N	468.509	3.328	0	1	JGAF	
CC(C)(C(=O)NC1[C@H]2CC3C[C@@H]1CC(C(=O)O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	28604535	RVIKUVQZTJUNNT-UMJHLZRQSA-N	494.558	3.397	0	1	JGAF	
CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccccc3)[C@H](O)CC[C@H]2[C@]1(C)CO	43553875	UDILBYIXSKHXNK-XQFNOURLSA-N	460.615	3.384	0	1	JGAF	biogenic
Cc1ccc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)OCCOCCN(C)C)co2)cc1	82074578	FNNLECOTYSRXSF-DEOSSOPVSA-N	495.576	3.087	0	1	JGAF	
COc1cc2nc(N3CCC(C(N)=O)CC3)nc(NCc3c(F)cccc3F)c2cc1OC	82129730	RDKYMQLGHOVZGE-UHFFFAOYSA-N	457.481	3.239	0	1	JGAF	
COCCCNC(=O)c1cnc(N2C[C@H](C)C[C@@H](C)C2)nc1-c1cc(OC)c(OC)c(OC)c1	82143367	CSQVXBHOFZWMQL-IAGOWNOFSA-N	472.586	3.418	0	1	JGAF	
CNCO[C@@H]1Cc2c(cc(OCCO)c3c2CCc2cc(O)ccc2-3)O[C@@H]1c1ccc(O)c(OC)c1	85568187	JGIGRYFBKDEAIP-IXCJQBJRSA-N	493.556	3.481	0	1	JGAF	biogenic,in-vitro
COC(=O)c1c(Cc2ccc(C(=O)NCC(C)(C)O)cc2)c(=O)c2cccnc2n1-c1ccccc1	95580500	HUFCSXPSQSVFBV-UHFFFAOYSA-N	485.540	3.264	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@@H](C)NC[C@@H](C)[C@@H](OC)CN(C)C3=O)c1	95687599	SWRDXXXACXRYEW-QZMQVMSPSA-N	455.555	3.041	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1	95699754	ZGQISZBVCMDRCA-XLNZFTOWSA-N	485.625	3.144	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O	95701639	WODRPUOJJLEBDV-YTZAWJCFSA-N	492.551	3.275	0	1	JGAF	
COCC(=O)N1CC2(C1)CN(Cc1ccccc1Cl)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	95868780	JHUQIXXZNZBXMP-OAQYLSRUSA-N	469.969	3.106	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)C5CC5)C[C@H]34)cc2)cc1	95875397	FCNLNHSJTRJKFE-TWJOJJKGSA-N	461.606	3.217	0	1	JGAF	
CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1	95888052	ZEKNTQVZKVDERX-DWLFOUALSA-N	457.571	3.064	0	1	JGAF	
Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@@]1(C)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2	169294339	IDOZZJFHEYUHMV-KMFLLSJCSA-N	467.031	3.247	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1C[C@H](F)[C@@H](N)CCO1	205646030	ZNKBCQQYCPIUSJ-SGMGOOAPSA-N	466.489	3.173	0	1	JGAF	
Cn1cnc2cc(-c3ccc(N4CCC(C)(O)CC4)cc3)nc(N[C@H]3CC[C@@H](N)CC3)c2c1=O	261080401	BPDVAAHTILTNMN-KDURUIRLSA-N	462.598	3.029	0	1	JGAF	
CC[C@H](C)[C@@H](C(=O)N[C@H]1CCO[C@@H](c2nc(C(=O)NCCc3ccccc3)cs2)C1)N(C)C	473151300	PJBLOHQMKGHJET-BZNRXQDOSA-N	472.655	3.428	0	1	JGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc(Cl)nc3[nH]2)cc1	586933853	XVJLXICZBFENOJ-UHFFFAOYSA-N	469.910	3.355	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@@]2(C(=O)OCC)CC[C@@]1(C(=O)OCC)CC2=O	587481484	MVNHOAVMHCFYMT-SDHOMARFSA-N	458.507	3.304	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)c3ccn(Cn4cccn4)n3)c(=O)c3ccccc23)cc1OCC	587670162	PIZBVZRFBLWOER-UHFFFAOYSA-N	484.516	3.448	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)C[C@@H]3CCS(=O)(=O)C3)c(=O)c3ccccc23)cc1OCC	587670637	MBQVDAAKXPVVPZ-INIZCTEOSA-N	470.547	3.326	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)N1	587839868	IZTDBSUHJJIPTG-SZNDQCEHSA-N	482.419	3.148	0	1	JGAF	
C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN4CCOc5c(F)cc(F)cc54)c3o2)CCO1	653853287	KLYFMVNJPUCDKG-OAHLLOKOSA-N	499.514	3.397	0	1	JGAF	
CC(C)c1nn(C)c2c1[C@](c1c[nH]c(C(=O)NCCCN(C)C)c1)(c1ccccc1F)NCC2	962922990	XLFHRGJJZGQROG-SANMLTNESA-N	466.605	3.130	0	1	JGAF	
NC1=C(C(=O)O)C2=Nc3c(cccc3C(=O)O)OC2=C[C@@]12NCCc1c(Cl)cc(Cl)cc12	963101401	AUHVTFHXHHGEEQ-QFIPXVFZSA-N	472.284	3.393	0	1	JGAF	
CC[C@H](C)[C@@H]1NCCCCCNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)C2(CCCC2)NC1=O	1772624585	HRKCMHXCGDBXGV-NYVOZVTQSA-N	491.076	3.101	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)COC3)ccc1NC(=O)Cn1cc(C(C)(C)C)cn1	1857541427	CVHMGWWPPKMLTJ-UHFFFAOYSA-N	461.526	3.005	0	1	JGAF	
COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cc(F)cc(F)c3)[C@H](O)[C@H]2[C@H]1C	2356310705	DLEIHCAPCXBQFY-QRZKZTPTSA-N	466.569	3.172	0	1	JGAF	
CC(C=CC=CC=CC=C(C)C(=O)N[C@H](CC(N)=O)C(=O)O)=C[C@H]1N=C(C=Cc2ccc[nH]2)O[C@H]1C	2356691123	YCNMXONAOSPSEX-MDNUFGMLSA-N	492.576	3.220	0	1	JGAF	
CC(=O)[C@@H]1C[C@]2(C)[C@H](C[C@H](O)[C@]3(C)Oc4cc(O)c5c(c4C[C@H]23)C[C@H](C)OC5=O)C(C)(C)C1=O	2356719428	YAXVTWLLZWZEHX-SWVSUOIFSA-N	470.562	3.395	0	1	JGAF	
CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@@]12C	61959500	XVWUEGZUYMLQTB-SSYAZSBWSA-N	454.454	3.304	0	3	JGAF	
COc1ccc(OC)c(CN2C(=O)c3ccccc3[C@@H]2c2nnnn2-c2ccc3c(c2)OCCO3)c1	95570974	BGCZZLMWMRHTPR-XMMPIXPASA-N	485.500	3.196	0	3	JGAF	
COc1cc(CNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)cc(OC)c1OC	768507	SUTKPAGXBPIWBA-NHCUHLMSSA-N	494.544	3.422	0	1	JGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2c(F)cccc2Cl)C1	4080962	CYZRQBCZXHJUKO-HNKPZJSLSA-N	472.948	3.374	0	1	JGAF	
CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCOCC2)c(F)c1	13588295	TZNAAILVEGIFET-HYBUGGRVSA-N	491.604	3.420	0	1	JGAF	
NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5	26377787	ZYESGPQRGYSCFE-CSZVXOJQSA-N	457.574	3.074	0	1	JGAF	
Nc1ncnc2c1ncn2[C@@H]1CCC[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@@H]1O	28238724	CBGJUWODFHKZHS-PLXFJCCSSA-N	483.620	3.270	0	1	JGAF	
O=C1C[C@H](CN2CCN(CCCCC(=O)c3ccc(F)cc3)CC2)C(c2ccccc2)=NN1	28701603	HIVUNBLFDGOCBR-JOCHJYFZSA-N	450.558	3.337	0	1	JGAF	
CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1	34358116	MYRWGVLSDRMVLI-VXKWHMMOSA-N	479.543	3.488	0	1	JGAF	
CCN(CC)C(=O)CN(c1ccc(Cl)c(N(C)C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	40957242	UOCIZKQLKVHWLY-UHFFFAOYSA-N	484.018	3.487	0	1	JGAF	
CS(=O)(=O)Nc1ccc(OCCCCCCOc2ccc(NS(C)(=O)=O)cc2)cc1	45168468	GNAVYRXJHUSDEC-UHFFFAOYSA-N	456.586	3.448	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCCC2)CC[C@@H](N[C@H]2CCOC[C@H]2F)C1	66074976	KSGBTFMNFMXQIG-UCCYKASQSA-N	463.638	3.290	0	1	JGAF	
NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn([C@H]3CCCN(Cc4ccccc4)C3)cc1-2	66156796	PBMBSPKPCNQGKQ-HNNXBMFYSA-N	450.568	3.137	0	1	JGAF	
Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@@H](N)CC3)cn1	68245455	IZVQIBQFDXNXHX-PKTZIBPZSA-N	475.014	3.031	0	1	JGAF	
COC(=O)c1cccc(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@@H]3C2)c1Cl	72175246	PKVWBJMFDJXWFS-NEWSRXKRSA-N	482.924	3.163	0	1	JGAF	
O=C(N[C@H](Cc1ccccc1)C(=O)NCCCN1CCCC1)c1coc(-c2ccc3c(c2)OCO3)n1	82080857	JZOBMUXHEVOROZ-OAQYLSRUSA-N	490.560	3.014	0	1	JGAF	
COC(=O)c1ccc(-c2nc3c(NCc4ccc(C)cc4)ncnc3n2CCNC(C)=O)cc1	82179172	VLVAZOMMTAQQLC-UHFFFAOYSA-N	458.522	3.337	0	1	JGAF	
CCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NC[C@H](C)CC)C1	82201253	UUNYFFMGBHGDDE-MRXNPFEDSA-N	467.570	3.222	0	1	JGAF	
COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3CN)CC2)ccc1Cl	95582028	PFECKMSFPMPGLP-UHFFFAOYSA-N	466.291	3.025	0	1	JGAF	
O=S(=O)(N[C@@H]1CCN(Cc2ccc(OCCO)cc2)C1)c1cc(C(F)(F)F)ccc1Cl	95784000	YCFMOJWTWYTPRL-MRXNPFEDSA-N	478.920	3.283	0	1	JGAF	
O=C(C[C@H]1C=C[C@@H](NC(=O)Cc2cccnc2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95798004	LCLLWPCHCVVJRT-SDHSZQHLSA-N	457.530	3.121	0	1	JGAF	
COc1cccc(CN2CCC3(CC2)CN(S(C)(=O)=O)[C@@H](CO)c2[nH]c4cc(OC)ccc4c23)c1	95865461	AMGOAOSFYYDISZ-QHCPKHFHSA-N	499.633	3.028	0	1	JGAF	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCc3ccccc3)O[C@H]1CO2	95891611	HUHJPZCCOOOXGB-VTZPFEBOSA-N	493.604	3.411	0	1	JGAF	
CO[C@H](CN(C)C(=O)C1CC1)[C@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CO	95898912	GUZASBNVYSIPQO-SPYBWZPUSA-N	459.509	3.440	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2)c1ccc2c(c1)OCO2	95899771	MXUISHYECRQNCZ-IHJBEOSKSA-N	494.544	3.065	0	1	JGAF	
CC(C)[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C	114181217	SZVZWZFSOXIYOH-QFBILLFUSA-N	451.575	3.032	0	1	JGAF	
CN(C)c1nc(Cl)nc(Nc2n[nH]c3c2CN(C(=O)N[C@H]2C[C@H]2c2ccccc2)C3(C)C)n1	115986612	MNWLRVMLIKUAOK-ZFWWWQNUSA-N	467.965	3.374	0	1	JGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NCc4cccnc4)cc(Nc4cccc(Cl)c4)nc23)N1	117838200	ZAMGAZXHXFGZLU-IDUWFGFVSA-N	460.885	3.314	0	1	JGAF	
CCOc1cnc(-c2ccc(NC(=O)Nc3ccc(NC(C)=O)nc3)cc2)nc1N1CCOCC1	118160766	SPHGJVIEZAUFKO-UHFFFAOYSA-N	477.525	3.376	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCc2cccc(-c3ccccc3)c2)c2ccccc21	148462295	QZXRNOZYHFIUPM-OFVILXPXSA-N	496.571	3.485	0	1	JGAF	
CC[C@@H]1C[C@@]2(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C[C@H](N[C@@H]3CCOC[C@H]3OC)C[C@H]2O1	169334724	PWUWHWVTTQBHPZ-JJKZNBGVSA-N	497.558	3.095	0	1	JGAF	
O=C(N[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5)c1ccc(Cl)cc1	169692999	TXKIESIEWNDVGJ-BVQIHCOMSA-N	480.992	3.408	0	1	JGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(F)cc2Cl)C1	299877173	GUTKCQXXGXTNKF-FRGLQRNOSA-N	472.948	3.374	0	1	JGAF	
O=C1COc2cc3nc(-c4ccc(S(=O)(=O)NCCc5cccs5)cc4)[nH]c3cc2N1	586944152	MLQOCKRKFPWCFL-UHFFFAOYSA-N	454.533	3.143	0	1	JGAF	
COc1cc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2cc1C	587139634	MRZLAXMAENIEMV-UHFFFAOYSA-N	484.347	3.469	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(O)nc(=O)n(Cc3ccccc3)c2N)N1	587755904	BMCZYSZNWTUREL-ZMZPIMSZSA-N	459.319	3.105	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2c(O)nc(=O)n(Cc3ccccc3)c2N)N1	587758232	IDMGCNXKONQMMC-YTEVENLXSA-N	473.346	3.279	0	1	JGAF	
COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCc1nnnn1C	587761821	WQQLETLQKVLCKL-PRWKNARSSA-N	462.323	3.323	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3nc(O)c(S(C)(=O)=O)cc32)N1	587847129	GBLSIICXDPIPDI-GIGQVBGESA-N	455.349	3.206	0	1	JGAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ncccc1S(=O)(=O)N1CCN(C)CC1	587866066	CXARSIPHOPRETR-UHFFFAOYSA-N	495.527	3.288	0	1	JGAF	
COC(=O)C(C(=O)OC)c1cc(OC)n(-c2c(Br)cccc2-c2cnn(C)c2)c1OC	587934200	DGLQWMSVEANHNS-UHFFFAOYSA-N	492.326	3.087	0	1	JGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2nc(/C=C/C=C/C(=O)O)[nH]c12	587969687	VGDKVYSTOHWSGO-LQIBPGRFSA-N	456.441	3.188	0	1	JGAF	
O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@]2(CCCc3c2nn(-c2ccccc2)[n+]3[O-])N1	962923588	FNULWBLCAAJJKH-WNCULLNHSA-N	484.512	3.182	0	1	JGAF	
CCOC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@]12NCCc1cc3cccc(OC)c3nc12	963061448	CCSCEFCDQICCFX-AREMUKBSSA-N	458.518	3.249	0	1	JGAF	
COc1ccccc1OCCN1CCC(CNS(=O)(=O)c2cncc3ccccc23)CC1	1772645002	UWFPMMCKBLKCCF-UHFFFAOYSA-N	455.580	3.313	0	1	JGAF	
Cc1cc(C)c(CNc2nc(-c3ccc(N4CCNCC4)nc3)nc3c2ncn3C(C)C)c(O)n1	1857557927	GXYYDTDLEWJSRX-UHFFFAOYSA-N	473.585	3.208	0	1	JGAF	
CC(C)(C(=O)N1CCN(Cc2ccc(F)cc2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cn1	1857577028	XHXTWRBPTAFNJP-UHFFFAOYSA-N	473.492	3.136	0	1	JGAF	
CC=C(C)C(=O)OC[C@]12[C@@H](CCC[C@@]1(O)COC(C)=O)[C@@](C)(CCC1=CC(=O)OC1)[C@@H](C)C[C@H]2O	2356345767	AMVXZRRATHTNNC-LTUYMDFQSA-N	492.609	3.247	0	1	JGAF	
C[C@@H](CO)CC=C[C@@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356512894	JDYBYLDAGNFGGW-DYOABZDXSA-N	450.660	3.129	0	1	JGAF	
CC[C@@H]1O[C@@]2(C)[C@H](O)[C@H](C=CC=CC=Cc3oc(=O)cc(OC)c3C)O[C@@]1(C)[C@@H]2OC(C)=O	2356601287	QXCOFYWOWZJFEA-XCZWOSOOSA-N	460.523	3.100	0	1	JGAF	
O=C(NCCN1CCOCC1)c1ccc2c(c1)[C@@H](NC[C@@H]1CCCO1)CC1(CCCCC1)O2	777061	SBPNMHTVQSAAIA-GMAHTHKFSA-N	457.615	3.044	0	1	JGAF	
CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCCN(C)C)CC(=O)N21	15954812	PKTZLQGDXQMACI-ATIYNZHBSA-N	460.578	3.203	0	1	JGAF	biogenic
C[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(Cl)nc(Cl)cc12	28826963	VUCZEELZUZEHSG-LBPRGKRZSA-N	453.351	3.405	0	1	JGAF	
O=C(O[C@@H]1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1ccc(I)cc1	29333099	MHBGDNWDRYOZPX-TZIWHRDSSA-N	463.315	3.165	0	1	JGAF	
O=C([C@@H]1CCCN(Cc2ccc(CN3CCC[C@@H](C(=O)N4CCCC4)C3)cc2)C1)N1CCCC1	29489821	NZLWSJIQURXAMP-CLJLJLNGSA-N	466.670	3.355	0	1	JGAF	
CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(OCC)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	36066327	WLJCCELFDYWQQC-UETMDFGDSA-N	481.593	3.033	0	1	JGAF	
COC(=O)C[C@@H]1Oc2ccc(NC(=O)C3CCN(c4cc(F)cc(F)c4)CC3)cc2NC1=O	40848934	DTCFTICOGRXUIT-FQEVSTJZSA-N	459.449	3.083	0	1	JGAF	
COc1ccc(-c2cc(-c3nc4cc(C(=O)N5CCOCC5)ccc4[nH]3)c(=O)n(C)c2)cc1OC	45187022	ITNVONDZDBBBOA-UHFFFAOYSA-N	474.517	3.085	0	1	JGAF	
C[C@@H]1CN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@@H]2c2ccccc2)CCN1c1ccc(C2CC2)cc1	71316920	ZUUMPVOHJOZDOX-MEROFXMNSA-N	469.607	3.166	0	1	JGAF	
Cc1nc(Nc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)ccc1S(C)(=O)=O	73279241	VSAANDHHKMNLAM-UHFFFAOYSA-N	463.560	3.024	0	1	JGAF	
CCOc1ccccc1-c1nc(C(=O)NCC(=O)NCc2cccc(OC)c2OC)cs1	82072036	YREKXEFRGLGPCH-UHFFFAOYSA-N	455.536	3.272	0	1	JGAF	
O=C(N[C@H](CSCc1ccccc1)C(=O)N1CCNCC1)c1csc(Nc2ccccc2)n1	82084647	VQISTPRWMOVIEQ-OAQYLSRUSA-N	481.647	3.350	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](C)[C@H](O)c3ccccc3)N(C(=O)c3ccco3)C2)c1	82213783	GOVCIRZOPABOBU-SPTRTZJMSA-N	478.545	3.326	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCO)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1	82214147	FGINKQYBBVCBJZ-VBNYNNHMSA-N	466.578	3.127	0	1	JGAF	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@@H](C)O	82218838	GMQHALKWUAKZMI-YGOYIFOWSA-N	491.588	3.380	0	1	JGAF	
Cc1nc2ccc(OC[C@@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)cc2s1	95606414	AJHZWZNJWFXABP-FQEVSTJZSA-N	468.623	3.218	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(C)=O)[C@@H](C)CO2	95687580	ZJIVHRAPWDFJSP-DPOKWSEZSA-N	497.592	3.300	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccncc1)[C@H](C)CO2	95693033	AICRRUIGWBNRBB-KHCICDEESA-N	468.598	3.436	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)C(=O)c1ccccn1	95700532	BTBMSUPGGQQWRJ-RHGYRFJNSA-N	492.551	3.275	0	1	JGAF	
CCCN(C)C[C@H]1Oc2cc(-c3ccccc3OC)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95717202	HSEYXKASNYGPAI-KHCICDEESA-N	476.639	3.473	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@@H]2CC[C@H]3[C@H](CN3Cc3cc(-c4ccccc4)on3)O2)cc1	95795570	HEANJGJHUZJNCL-SSPYTLHUSA-N	453.564	3.360	0	1	JGAF	
Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)CC1CC1)[C@H](C)CN([C@H](C)CO)C2=O	95860713	UMOZNKGHKZWMME-XCGNWRKASA-N	499.612	3.497	0	1	JGAF	
O=C(c1nn(-c2ccccc2)c2c1CS(=O)(=O)c1ccc(Br)cc1-2)N1CCOCC1	112931644	UNBYZNQPMGLWRL-UHFFFAOYSA-N	488.363	3.062	0	1	JGAF	
COc1ccccc1N1CCN(CCNC(=O)c2sc3nc(OC)c(Cl)c(C)c3c2N)CC1	169332143	MAPGIJMBSHARKF-UHFFFAOYSA-N	490.029	3.410	0	1	JGAF	
COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@H]([C@@H]21)N3S(=O)(=O)Nc1cc(F)c(F)c(F)c1	169353595	KPALYFFJEQPNNL-SFHLNBCPSA-N	481.496	3.132	0	1	JGAF	
C=c1nns/c1=c1\[nH][nH]c(=O)\c1=C/c1cn(C)c2cccc(OCc3c(F)ccc(Cl)c3F)c12	169725277	WDFURCPOBHRTIU-CTXXSLHKSA-N	499.930	3.083	0	1	JGAF	
O=C(O)c1cc(I)c(-n2cccc2)c(I)c1O	263621315	YWYHXCFRZDCHOC-UHFFFAOYSA-N	454.989	3.090	0	1	JGAF	in-vitro
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3c(F)c(F)c(F)c(F)c3[nH]2)C(C)C)cc1	586933337	PPAFVKKUEJZQJB-KRWDZBQOSA-N	472.464	3.431	0	1	JGAF	
Cc1ccc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586935363	HZWRFGDJQVFNJR-HXUWFJFHSA-N	493.637	3.373	0	1	JGAF	
COc1cc(Br)c([C@H](N)c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1OC	586974205	CWSVWEFJQVBTIJ-FQEVSTJZSA-N	460.376	3.143	0	1	JGAF	
CCOC(=O)c1cc2cc(NC(=O)COCc3nc4c(S)nc(S)nc4[nH]3)ccc2s1	587033593	JZYOHBDAUZLRKB-UHFFFAOYSA-N	475.577	3.477	0	1	JGAF	
O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1	587201950	DJVFTKAFRQACCO-CQSZACIVSA-N	462.256	3.466	0	1	JGAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cn1	587866750	OKFGPPPSOBDFCP-UHFFFAOYSA-N	495.527	3.288	0	1	JGAF	
Cc1cc(-c2nnn(C[C@H]3CC[C@H](CO)CC3)n2)cc(C(=O)NCc2ccc(F)c(F)c2)n1	653688548	PBRNLQOAISKMNR-WKILWMFISA-N	456.497	3.050	0	1	JGAF	
O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@](c3csc(N4CCNCC4)n3)(C(F)(F)F)N12	962635170	IOEWHMQDTLQOCA-VXKWHMMOSA-N	491.539	3.005	0	1	JGAF	
COc1cc2c(N)nc(N3CCN(C(=O)/C=C/c4ccc(F)cc4)CC3)nc2c(Cl)c1OC	1772580242	OQLDASLBIWGTPE-VMPITWQZSA-N	471.920	3.384	0	1	JGAF	
CC(=O)N[C@@H](CSC(=S)NCCCCCP(=O)(OC(C)C)OC(C)C)C(=O)O	1857769732	SBXDLDVSGHHTKM-HNNXBMFYSA-N	456.567	3.397	0	1	JGAF	
COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4ccncc4)nc3[C@H](C)[C@H]2[C@H]1O	2356312313	OFOHXNCFAWWHGE-NLWZTGJASA-N	486.638	3.242	0	1	JGAF	
CC(C)C[C@H](C(=O)N[C@@H]1C(=O)N2CCCC[C@@H]2C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C)N(C)C	2356403139	AEWVWPYCYATNGW-ZKGSSEMHSA-N	498.668	3.033	0	1	JGAF	
COC1=C(C(C)C)[C@@H]2CC=C(C)[C@H](OC(C)=O)[C@]3(O)CC(=O)OC3=C(C)CC[C@]2(C)OC1=O	2356495581	WSJAHUXFDVXVRY-YYFYUNHHSA-N	462.539	3.489	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2C[C@@H]3[C@H](CC[C@]4(C)[C@@H](c5ccoc5)OC(=O)C[C@@]34O)[C@@]1(C)C2=O	2356603252	DHOGMVZKDSCUKA-INVXNAAHSA-N	486.561	3.415	0	1	JGAF	
CCn1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c(=O)c2ccc(C)nc21	13144146	PVXGATBDZXYXQQ-UHFFFAOYSA-N	454.552	3.152	0	3	JGAF	
C[C@]1(C(=O)NS(=O)(=O)c2ccc(Br)cc2)CCN1C(=O)C/C=C/c1ccccc1	61906572	YLYWXLGHDZXLQP-WKOQKXSESA-N	477.380	3.349	0	3	JGAF	
Cc1cc(C)c(CN2CCN(C(=O)Cn3cnc(C(=O)Nc4ccc(C)c(C)c4)n3)CC2)c(C)c1	61945190	FMIMLAQUIOHKDF-UHFFFAOYSA-N	474.609	3.417	0	3	JGAF	
CCOC(=O)[C@]12CCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)N1CCCCC1)C2	95602058	YGCBDGKOBZMJHK-BCHFMIIMSA-N	468.550	3.394	0	3	JGAF	
O=C(OCCCc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1	13760678	DWKWEQIKOVHMQW-UHFFFAOYSA-N	452.415	3.228	0	1	JGAF	
C[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccc(O)cc3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1	28825108	LNMCOCHFZFNAPG-CRYYWNKWSA-N	489.572	3.256	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2cccnc2SC)C1	82198254	NKSVOVVTNGJQPZ-GIVPXCGWSA-N	457.596	3.053	0	1	JGAF	
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(NC(C)C)nn3c2)c1F	84652943	QWDXTKPGJYNJEM-UHFFFAOYSA-N	452.487	3.232	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1	95699750	ZGQISZBVCMDRCA-GLDPYIMESA-N	485.625	3.144	0	1	JGAF	
COc1ccccc1CCNC(=O)[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1CCCC[C@@H]1C(=O)O	95872285	XIFWEMWWLRTZIO-GPXNEJASSA-N	464.562	3.371	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)Nc3ccc(Cl)cc3)O[C@H]2CO)cc1	95906140	GMTJVRYCDPGUFT-NRSPTQNISA-N	482.002	3.047	0	1	JGAF	
CC(C)(Oc1ccc(Br)cn1)C(=O)NC1[C@H]2CC3C[C@H]1CC(CC(N)=O)(C3)C2	100065623	ZIMMKUOOHAWXLF-XFNGAMCFSA-N	450.377	3.188	0	1	JGAF	
Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4cccnc4-c4ccnn4[C@@H]4CCCCO4)C[C@H]3C2)n1	116821633	AOPDBYZFZMOINE-JTAQYXEDSA-N	473.581	3.259	0	1	JGAF	
CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCC[C@@H](NCCO)C2)cc1	118253386	BKAIUNUVUAESQP-XARZLDAJSA-N	499.460	3.488	0	1	JGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H]5CC[C@H](C4)N5)cn3)nc2n1C1CCCC1	118708519	BQSBBSHVTKCVKT-HDICACEKSA-N	460.586	3.327	0	1	JGAF	
Cc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3N3C[C@H](C)[C@@H](O)[C@H](N)C3)n2)c1F	140245756	CSMNPMNSCMKFAN-URSPUVDMSA-N	453.493	3.127	0	1	JGAF	
N#Cc1nc(C(=O)N[C@H](Cc2ccccc2)[C@H](O)C(=O)O)c(O)c2ccc(Oc3ccccc3)cc12	146715871	PSHSWZKBKOJOFZ-BWKNWUBXSA-N	483.480	3.391	0	1	JGAF	
C[C@@H](N1CCc2sc(-c3cncnc3)cc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	169344459	HTCHDIZELRYQSJ-IQMFZBJNSA-N	468.533	3.409	0	1	JGAF	
Cc1ccc([C@@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)[C@@H]2CCCS2)o1	207374473	KCVWGCOBGFLUEB-DLBZAZTESA-N	455.536	3.384	0	1	JGAF	
CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(S(=O)(=O)N3CC[C@@H](N(C)C)C3)cc2)c1	299876218	FGWUMFYHWBCEST-NOZRDPDXSA-N	482.650	3.448	0	1	JGAF	
Cc1cc(NS(=O)(=O)c2ccc3[nH]cc(C(N)=O)c(=Nc4ccc(Cl)cc4)c3c2)no1	473124835	PRJPRDYXINGANF-UHFFFAOYSA-N	457.899	3.250	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(Br)c(O)c2[nH]1	586945365	HFDGZABRZAAVHT-GFCCVEGCSA-N	466.357	3.464	0	1	JGAF	
CC1=C(c2ccc3nc(-c4sccc4S(=O)(=O)NCc4ccco4)[nH]c3c2)NNC(=O)C1	586945814	MIEKBBBRNYBGPA-UHFFFAOYSA-N	469.548	3.118	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12	587170784	JVLITHSAJTZZOY-HXUWFJFHSA-N	488.566	3.020	0	1	JGAF	
CCn1cc([C@]2(CC(=O)C(=O)OC)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cn1	587341029	IOMPPHGDAZZQEG-URXFXBBRSA-N	452.438	3.134	0	1	JGAF	
COC(=O)c1cc(O)cc(O)c1[C@@]1(c2c(O)cc(C)cc2O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587443769	PKMLGUORFQDPQV-DXPJPUQTSA-N	478.453	3.304	0	1	JGAF	
COc1cc2c3c(c1)OC(c1nc4c(s1)CN(C)CC4)(c1nc4c(s1)CN(C)CC4)[C@@H](C2)C3=O	587453376	QKEFMJSBJJQXKT-HNNXBMFYSA-N	494.642	3.275	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)CCCN3C(=O)C=CC3=O)c(=O)c3ccccc23)cc1OCC	587668634	DQKVYFYPUSCPRP-UHFFFAOYSA-N	475.501	3.206	0	1	JGAF	
COc1ccc2c(c1OC)[C@]1(CN(C(=O)OC(C)(C)C)CCC1(OC)OC)N(C)[C@@H](C)C2	962641617	SXIBHIBVYCAQOI-HJPURHCSSA-N	450.576	3.405	0	1	JGAF	
O=Cc1ccc(-n2cc([C@@H]3c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)c3ccccc32)cc1	963201430	GLSFYEUFUGPMSC-SONWIMMPSA-N	465.513	3.013	0	1	JGAF	
O=C(NC[C@H]1CN(c2ccc(N3CC4(COC4)C3)c(F)c2)C(=O)O1)c1ccc(C(F)(F)F)cc1	1772577608	NHQMNRDTWGTIMA-KRWDZBQOSA-N	479.430	3.436	0	1	JGAF	
COc1cc(OC)c([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC	1772616512	NHDULJUDNAJCLP-GOTSBHOMSA-N	468.531	3.232	0	1	JGAF	
Cc1ccc(S(=O)(=O)N2C[C@H](Cc3ccccc3)C(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1	1857591315	RZJQJIJVOWVWRZ-NRFANRHFSA-N	484.599	3.299	0	1	JGAF	
CNc1ccc(-c2ccccc2S(N)(=O)=O)cc1C(=O)NCCc1cc(OC)ccc1OC	1857591376	BPPXIXVIPZAFKE-UHFFFAOYSA-N	469.563	3.032	0	1	JGAF	
Cc1nc(=N)[nH]cc1COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O	1857593795	RRRSWNRWNOFEFL-WCIBSUBMSA-N	469.292	3.050	0	1	JGAF	
C[C@H]1COCCN1c1nc(-c2c[nH]c(=N)cc2C(F)(F)F)cc(C2(S(C)(=O)=O)CCCC2)n1	1857639484	FIERAUFIUGYTJR-ZDUSSCGKSA-N	485.532	3.009	0	1	JGAF	
N[C@H](C(=O)NCC(=O)NCc1cnc2scc(-c3ccc(Br)cc3)n12)c1ccccc1	1857645683	NKFGFJFTOYWOQM-FQEVSTJZSA-N	498.406	3.258	0	1	JGAF	
CC(C)=CCc1c2c(cc3ncoc13)[C@]1(C[C@@]34NC(=O)[C@@]5(CCCN5C3=O)C[C@@H]4C1(C)C)C(=O)N2	2356801328	RMMNVCWDKVYHPR-OSFWDLJISA-N	474.561	3.206	0	1	JGAF	
CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](O)[C@H](OC(=O)CC(C)=CC(=O)O)C[C@H](C)[C@H]2[C@@]1(C)C(=O)CCO	2356802259	SAJDXWMMKMNMKJ-QWEYDDJRSA-N	450.572	3.142	0	1	JGAF	
NC(=O)[C@H](Cc1ccccc1)N1CC[C@@H]2CN(C(=O)Nc3ccc(F)cc3)CC[C@@H]2CC1=O	2356837108	LGTCZUPCVLNYRF-KNKQGSTJSA-N	452.530	3.015	0	1	JGAF	
COC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)CC1	201457698	KZPNMCLLNIAFAB-ISKFKSNPSA-N	466.534	3.210	0	3	JGAF	
CC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)Nc1nccs1	4222261	YLGCKPMLGBXTBE-ZPYSQEIBSA-N	464.613	3.002	0	1	JGAF	biogenic
Cc1sc2c(c1C)c(=O)n(-c1ccc3c(c1)OCO3)c(=O)n2CC(=O)N1C[C@@H](C)C[C@@H](C)C1	9599095	JMXSDRKZRLQVRL-OKILXGFUSA-N	469.563	3.064	0	1	JGAF	
CCCS(=O)(=O)c1cc(N[C@H](Cc2ccc(-c3c(OC)cccc3OC)cc2)C(=O)O)ncn1	13439336	MMKDEARGHIPLGR-GOSISDBHSA-N	485.562	3.452	0	1	JGAF	
COc1cc2c(cc1OC)CN(CCNC(=O)c1cc(Br)cc(OC)c1OC)CC2	13588502	GSHZYENJHIPEJJ-UHFFFAOYSA-N	479.371	3.272	0	1	JGAF	
CCOCCC[C@H](CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O	26571149	OZUJBTSZPLKRCK-HXUWFJFHSA-N	453.539	3.208	0	1	JGAF	
COc1cc2c(cc1OC)CN(C(=O)CN1CCC[C@H](COc3ccc4c(c3)OCO4)C1)CC2	26825357	NHHCBWWHZWJCEY-SFHVURJKSA-N	468.550	3.108	0	1	JGAF	
C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)COC(=O)c1c(Cl)cccc1Cl	27310379	YLYNXOOPPUZKIP-ZDUSSCGKSA-N	467.305	3.150	0	1	JGAF	
COC(=O)[C@@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2[C@@H]2OC(=O)OC[C@H]21)OCO3	29203751	CTCJCCNZNTZNQU-CXTHYWKRSA-N	472.446	3.200	0	1	JGAF	
CC(=O)c1cc(NC(=O)c2cccc(I)c2)ccc1OC[C@H](O)CNC(C)C	31416243	INNWGBHHCCXSGM-GOSISDBHSA-N	496.345	3.484	0	1	JGAF	
O=C(O)c1ccc(OCCn2c(=O)on(C(Cc3ccccc3)Cc3ccccc3)c2=O)cc1	40812347	XOSSSDNIIXVPOA-UHFFFAOYSA-N	460.486	3.407	0	1	JGAF	
Cc1sc2nc(CCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c2c1C	64454043	FEPROLQKWGDFKU-UHFFFAOYSA-N	462.623	3.482	0	1	JGAF	
CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C(=O)c1ccco1	71294379	SJJHJHXGTKBJIJ-HHHXNRCGSA-N	486.480	3.302	0	1	JGAF	
CCOC(=O)C[C@@H]1C(C(=O)OCC)=C(N)Oc2ccc(OCc3cc(OC)cc(OC)c3)cc21	72113440	OZJWYDOHAVPRDD-FQEVSTJZSA-N	471.506	3.445	0	1	JGAF	
CS(=O)(=O)c1ccc2c(=O)n([C@@H](CC3CCCCC3)C(=O)Nc3nccs3)cnc2c1	95601081	MOLZLBZIBIWKJC-SFHVURJKSA-N	460.581	3.407	0	1	JGAF	
COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNC(=O)Nc3cc(F)ccc3F)O[C@@H]2CO)cc1	95678325	CXRYDROHJOKZNG-YFVAEKQCSA-N	478.496	3.215	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)c2ccccn2)C[C@@H]1C	95686794	LNJYZEGHPUAFBW-HOOSLVGPSA-N	494.592	3.077	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(Cc2cncnc2)C[C@H]1C	95686960	IRNPCFDVIGIBFB-KHCICDEESA-N	498.628	3.013	0	1	JGAF	
Cc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)C1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95729989	AEBIAWZHDKLWPF-YDIMBITNSA-N	486.634	3.299	0	1	JGAF	
O=C(Nc1nccs1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]2N1CC1CCCC1	95879406	CONYVKLQZXKGRU-YXPKMTABSA-N	491.617	3.159	0	1	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NC1CCC1	95887375	KPSAIAGNOOFEEI-ACZWYYKOSA-N	486.396	3.193	0	1	JGAF	
CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95891774	IWVJBRANISMXQG-JJXUHFIVSA-N	488.491	3.126	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCC1	95899400	SOFODFVVHKCIKE-YWWGLXIYSA-N	457.571	3.194	0	1	JGAF	
COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1	101697676	TVDNDLRKUKVCCR-GASCZTMLSA-N	478.578	3.365	0	1	JGAF	
Cn1c(N2CCO[C@@H](c3ccc(OC(F)(F)F)cc3)C2)nc(-c2ccncc2F)cc1=O	113090036	DCBULRZIJNSFKZ-GOSISDBHSA-N	450.392	3.458	0	1	JGAF	
Cn1cc(S(=O)(=O)NCCOc2cccc([C@H](CN)Cc3cccc(C(F)(F)F)c3)c2)cn1	114258903	RCAWJWRNXYTGTP-SFHVURJKSA-N	482.528	3.081	0	1	JGAF	
CN(C)C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccnc(N(C)C)c2)c1	114346260	YFTUDCDZHZYZAB-JOCHJYFZSA-N	498.591	3.157	0	1	JGAF	
O=C(c1nn2c(C(F)(F)F)cc(C3CC3)cc2c1Cl)N1CCN([C@H]2CC[C@@H](O)CC2)C(=O)C1	116801233	IAQFLGLFHNBJEH-SHTZXODSSA-N	484.906	3.472	0	1	JGAF	
NC[C@H](Nc1cccc(-c2cnc3c(NCCN4CCOCC4)nccn23)n1)c1cccc(Cl)c1	169701280	RBVORDMZXGLDPY-NRFANRHFSA-N	493.015	3.301	0	1	JGAF	
CCn1cc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(C)c4)nc2)CC3)cn1	205268494	IBDMRAZGYXXBKY-UHFFFAOYSA-N	452.526	3.398	0	1	JGAF	
CC(C)C[C@H](N)[P@](=O)(O)C[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O	253700070	TXXKMCPWNCYHRN-BHDDXSALSA-N	460.511	3.259	0	1	JGAF	
COC(=O)C[C@H]1c2c(ccc3c2C(=O)C(=O)N3C)-c2ccccc2N1S(=O)(=O)c1ccc(F)cc1	299864703	RXXACLOVNQKLJK-FQEVSTJZSA-N	494.500	3.465	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@@H]3O)N(C(=O)c3cccnc3SC)C2)c1	299877628	HPQNRVGJGTWDMU-PNJWGLBASA-N	499.633	3.032	0	1	JGAF	
O=Cc1ccc(OCc2occc2-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1	586901578	NQHKGQWDWGPZAZ-UHFFFAOYSA-N	467.503	3.235	0	1	JGAF	
COc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@]23CC(=O)c2cc(C)cc(N)c2O3)ccc1O	587411431	JETJALYYCLIPFX-JWQCQUIFSA-N	463.442	3.423	0	1	JGAF	
Cn1c(SCCCN2C[C@@H]3CCN(c4c(F)cc(F)cc4F)[C@H]3C2)nnc1-c1cnccn1	653740423	CLYNVSXWCAGMQB-LIRRHRJNSA-N	475.544	3.382	0	1	JGAF	
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1ccc(F)cc1N)CC(C)C	653918531	QJVNVDLHPCTEEK-MWTRTKDXSA-N	481.572	3.354	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(NCC[C@@H](O)C(=O)O)c(-c2cc[nH]n2)c1	1772579100	YHQRLIMXYWBUAV-MRXNPFEDSA-N	481.843	3.139	0	1	JGAF	
COc1ccc(OC)c(CCN2CCc3ccc(-c4ccccc4S(N)(=O)=O)cc3C2=O)c1	1857567687	RAYXVMJDBIKHLY-UHFFFAOYSA-N	466.559	3.259	0	1	JGAF	
Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N3CCC[C@H]3C(=O)O)c3ccccc23)cc1	1857570332	VJGHYSHANUNUBR-QFIPXVFZSA-N	468.531	3.482	0	1	JGAF	
Cc1cc(-c2cnn3cc(-c4ccc(N5[C@@H](C)CNC[C@H]5C)cc4)cnc23)ccc1S(N)(=O)=O	1857773326	SMMADIZCHSPAOZ-HDICACEKSA-N	476.606	3.206	0	1	JGAF	
COc1ccc([C@@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)NCc4cn(C)nc4C)=C(Cl)C3=N2)cc1	104009980	BNSPLEYAQFCJKF-HOTGVXAUSA-N	482.894	3.098	0	3	JGAF	
CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@H]2C(=O)NCCN2CCOCC2)cc1	773043	WBILCNYECYLYGH-GMAHTHKFSA-N	474.964	3.085	0	1	JGAF	
Cc1cc(O)cc(C)c1C[C@@H](N)CN1Cc2ccccc2C[C@H](NC(=O)Cc2ccccc2)C1=O	13644499	QRIQVBATGIEMJM-SQHAQQRYSA-N	471.601	3.191	0	1	JGAF	
COc1cc(C[C@H](COC(C)=O)[C@H](CO)Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	14616724	FEYMFMQVFVXOPI-VQTJNVASSA-N	492.565	3.311	0	1	JGAF	biogenic
Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(CC(=O)NCc3ccc(C(=N)N)cc3)c2O)c1	28570187	RXNQZXMCKASXGL-UHFFFAOYSA-N	480.590	3.261	0	1	JGAF	
CCCN1CC[C@@H](N2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccc4c(c3)OCO4)C2=O)C1	29220043	FVZZFNXNJNDJBK-YXLNAYJUSA-N	486.572	3.066	0	1	JGAF	
NCCCCCCCCNc1ncnc2cc3c(cc12)ncn3[C@@H]1CO[C@H](COP(=O)(O)O)C1	29552168	XPAYHVHAUQAXAU-IRXDYDNUSA-N	492.517	3.130	0	1	JGAF	
O=C(CCc1nc(-c2ccc(O)cn2)no1)NC1=C(C(=O)O)C[C@H](c2cccc(F)c2)CC1	49110212	BPWZRSNPRSKPQW-CQSZACIVSA-N	452.442	3.332	0	1	JGAF	
CC(C)Oc1ccc([C@@H](CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNCC3)cc1	58631922	GYPHYHPBKDQQMJ-JOCHJYFZSA-N	453.539	3.170	0	1	JGAF	
COc1ccc2c(c1)c(CC(=O)N1CCCNCC1)c(C)n2S(=O)(=O)c1ccc(OC)c(C)c1C	71331091	AVRCSHYHSGCUCL-UHFFFAOYSA-N	499.633	3.185	0	1	JGAF	
O=C(N[C@@H]1CCCCNC1=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1	82081299	RTOLMKJHTGHXPO-NHCUHLMSSA-N	460.534	3.132	0	1	JGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1[C@@H](C)CC	82166531	SSTGUABSHIHMJV-IGKWTDBASA-N	486.657	3.057	0	1	JGAF	
O=C(NCc1ccccc1F)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	82196948	KVRRMZJMAACBLO-QPPBQGQZSA-N	462.525	3.165	0	1	JGAF	
O=C(NCCc1ccccc1F)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	82197895	IVNLIGORTNOJRF-WIOPSUGQSA-N	476.552	3.207	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CCN(CC2CC2)CC1	95666668	QPSAJUCYWZOCKK-JOCHJYFZSA-N	454.615	3.398	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)C(=O)C1CCC1	95711380	MKLDFZURSXKUJK-SEPYTNNBSA-N	469.557	3.366	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccncc1)CC31CCN(C(=O)C2CCC2)CC1	95796485	LGMCNRXMUXGMTC-QHCPKHFHSA-N	488.588	3.421	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1cccc(Cl)c1)CC31CN(C(C)=O)C1	95864844	QCLXZXGYBCUBNN-JOCHJYFZSA-N	453.970	3.489	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CC1)CC31CN(Cc2ccccc2OC)C1	95867691	GPKISOQNMJYSOP-HSZRJFAPSA-N	475.589	3.235	0	1	JGAF	
CCC1(CC)C[C@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O	95920497	PSBXYQNRXKCBMB-QGZVFWFLSA-N	471.005	3.464	0	1	JGAF	in-vitro
CCO[C@@H]1C[C@H](C(=O)Nc2ccc(N3CCOCC3=O)cc2)N(C(=O)Nc2ccc(Cl)cc2)C1	113065888	MWCQXJXNQGSKRK-NHCUHLMSSA-N	486.956	3.353	0	1	JGAF	
Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC[C@H](CCO)C3)cc2F)cn1	212140869	NGPBUTXOCPYEGL-MRXNPFEDSA-N	456.543	3.315	0	1	JGAF	
Cc1cncc(-n2c([C@H](C)Nc3nc(N)nc(N)c3C#N)nc3cccc(Cl)c3c2=O)c1C	220868062	GDMKCFMUYNGRCL-LBPRGKRZSA-N	461.917	3.050	0	1	JGAF	
CC1=C2[C@@H](C[C@@H]1c1ccoc1)O[C@@H]1[C@@H]3OC[C@]4(C)[C@H](O)C[C@H](O)[C@](C)([C@@H](CC(=O)O)[C@]21C)[C@@H]34	255261135	QMEMRUDWBPMCGJ-NGKLVTAKSA-N	458.551	3.115	0	1	JGAF	
C[C@]1(C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)CC1=CO[C@H]2C=CC=C[C@@H]12	299820399	BFYOEADBZFTYBE-MZLICYQSSA-N	456.926	3.159	0	1	JGAF	
C[C@]1(C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)CC1=CO[C@@H]2C=CC=C[C@H]12	299820400	BFYOEADBZFTYBE-YOSAUDMPSA-N	456.926	3.159	0	1	JGAF	
O=c1cc(Cn2cc(Cn3cnc4cc(I)ccc43)nn2)c2ccc(O)cc2o1	473153360	AWZWSGDAVUEMKM-UHFFFAOYSA-N	499.268	3.141	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3nc([C@@](C)(O)C(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	586885598	CGLATXLPGBPESA-QHCPKHFHSA-N	469.567	3.025	0	1	JGAF	
COC(=O)c1cc2nc(CN(C)S(=O)(=O)c3cccnc3)[nH]c2c(F)c1Nc1ccccc1	586929185	TYCVIXSTOFLHGP-UHFFFAOYSA-N	469.498	3.448	0	1	JGAF	
O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3ncc(Br)c(Cl)c3[nH]2)cc1	586946892	RFMJKURHQMIWLQ-LLVKDONJSA-N	471.764	3.498	0	1	JGAF	
CO[C@@H]1C[C@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CCC(F)(F)C2)n1	653760703	QGVYNAAABRRDDY-GZBFAFLISA-N	468.455	3.181	0	1	JGAF	
CCCN1[C@H](C)Cc2ccccc2[C@]12C(=O)c1cc(C(=O)O)[nH]c1-c1c(C(=O)O)cc(C(=O)O)nc12	963243045	RCOJEMGXGRZEHY-RYZVSIALSA-N	489.484	3.268	0	1	JGAF	
Cc1cccc2c1OCCC[C@]21N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963667934	PSFJRYMBSQQZOM-IALVYGIMSA-N	486.568	3.443	0	1	JGAF	
COc1cc(Cn2cc(CNC(=O)c3cn4c(n3)sc3cc(C)ccc34)nn2)cc(OC)c1	1772578180	DSKUBMJALLBEQE-UHFFFAOYSA-N	462.535	3.444	0	1	JGAF	
COc1cc(Br)cnc1N[C@H]1CCC[C@@H]1NC(=O)c1ccccc1-n1nccn1	1772600847	LAMKAOVXHIXULG-HOTGVXAUSA-N	457.332	3.196	0	1	JGAF	
Cc1ccc(OC2C[C@@H]3CC[C@H](C2)N3C(=O)c2cnn(-c3nc(=O)c4cccn4[nH]3)c2C)cc1	1857578326	QVCZIHURXKPWJZ-UFRUDQCGSA-N	458.522	3.040	0	1	JGAF	
CSc1ccccc1[C@@H]1CCCN1C(=O)C(=O)NCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1	1857603353	QNURHBKOBGDDTR-CIAFKFPVSA-N	467.591	3.005	0	1	JGAF	
CN[C@H]1CN(c2cc(F)c(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2F)C[C@H]1F	1857610494	SQZSNZZALOBTRY-SJORKVTESA-N	463.529	3.184	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1[C@H](O[C@]2(C)CC[C@H](O)[C@]3(C)CC=C(C(C)C)C[C@H]23)O[C@H](C)[C@H](O)[C@@H]1O	2356321917	FHKILVGZXHQHED-MUICJPRKSA-N	466.615	3.260	0	1	JGAF	
C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@@H]2CC[C@@H]3C[C@@H]4C[C@H](O)C5(CCCC5)[C@@H]4N[C@@H]3[C@@H]2[C@]2(O)C[N@]12	2356475622	KBQLXGRPNBWQJD-NUCANZRYSA-N	450.623	3.303	0	1	JGAF	
C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(=NCc3ccccc3)[nH]c1[C@H]2CC(=O)NC1CC1	2356639507	SUPXSJCACMJJGY-NCQXNLFWSA-N	469.651	3.261	0	1	JGAF	
O=C1CCC/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)CO1	34128020	PCKCRQKLCCUJKB-NSHUMVGTSA-N	492.616	3.415	0	3	JGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(F)cc2Cl)C1	769678	GUTKCQXXGXTNKF-OAOOKAIFSA-N	472.948	3.374	0	1	JGAF	
N=C(N)c1ccc2[nH]c(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4ccccc4O)c3O)nc2c1	14956790	ZWPGTVHFMUKOEV-CQSZACIVSA-N	460.446	3.235	0	1	JGAF	
COc1ccc(C(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccc(OC)cc2)cc1	26824866	NKXLKYUWDGYVFN-QHCPKHFHSA-N	472.563	3.194	0	1	JGAF	
CC(C)c1csc(CCc2ccn3c(=O)c(CCC(=O)O)c(N4CCC[C@@H](O)C4)nc3c2)n1	27552663	KUZVXGRGSDWJFN-QGZVFWFLSA-N	470.595	3.038	0	1	JGAF	
COc1ccc(S(=O)(=O)N2CCCc3ccc(Br)cc32)cc1N1CCNCC1	27640021	GDNODJNFBZGUGE-UHFFFAOYSA-N	466.401	3.009	0	1	JGAF	
N=C1S/C(=C\c2c[nH]nc2-c2ccc(C(=O)N3CCOCC3)cc2)C(=O)N1c1nccs1	40413674	WESPCHKNDSRIRP-ONQIBENCSA-N	466.548	3.061	0	1	JGAF	
NC[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H]1c1ccc(N)cc1	40492130	ZKOOMWAPKIUFOR-GUYCJALGSA-N	454.477	3.074	0	1	JGAF	
CCOC(=O)NC1=NC(C)(C)N(OCCCOc2ccc(C)cc2C)C(NC(=O)OCC)=N1	45167952	CSHXQAJHPIIPIX-UHFFFAOYSA-N	463.535	3.260	0	1	JGAF	
CNC(=O)c1cnc(Nc2ccc(OC[C@@H](O)CN(C)C)cc2)nc1Nc1cccc(OC(C)C)c1	45211347	YRQUQQHFRCQNLB-FQEVSTJZSA-N	494.596	3.412	0	1	JGAF	
COc1ccccc1CCNc1nc(N2CC[C@@H](NC(C)=O)C2)nc2cc(OC)c(OC)cc12	82128550	WUIPNGIMHCBJMA-GOSISDBHSA-N	465.554	3.025	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C	82196854	WYKANLZKZDJSEW-KKUQBAQOSA-N	496.648	3.380	0	1	JGAF	
O=C(NCCCCc1nc2nc(N3CCC[C@@H]3CO)ccc2[nH]c1=O)OCc1ccccc1Cl	82231451	RBJTWLYLCSLKOX-QGZVFWFLSA-N	485.972	3.182	0	1	JGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C(C)C	82236493	LQEGDRADUGZLNB-DQEYMECFSA-N	494.636	3.266	0	1	JGAF	
O=C(Nc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1)c1cnc(Oc2ccccc2)nc1	84724680	PCIKWORRPUDTHB-UHFFFAOYSA-N	488.548	3.095	0	1	JGAF	
CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@@H]4CCN[C@@H]4C3)c2c1Cl	95592275	PAVCGWLNWCRGIX-XHDPSFHLSA-N	452.975	3.461	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(CC2CCOCC2)C[C@H]1C	95679527	RHYACTBOEFTNMY-MPCDZSKCSA-N	487.641	3.268	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2ccc(F)cc2)C[C@H]1C	95688095	VUTYONDHYAABPO-KCYKTTMJSA-N	485.556	3.431	0	1	JGAF	
COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)C4CC4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1	95861899	UMADZZSLFLIMQW-LZJCXSABSA-N	495.620	3.396	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F	95899577	WRVZUMDIINZFIJ-IGGQGXQVSA-N	486.515	3.404	0	1	JGAF	
COc1ccc(-c2cc(N)n(-c3nc(C(=O)Nc4ccccc4N4CCNCC4)cs3)n2)cc1	96269616	XPORPGVGKXTFMC-UHFFFAOYSA-N	475.578	3.249	0	1	JGAF	
NC(=O)[C@]12CC3C[C@@H](C1)[C@@H](OC(=O)N1CC[C@@H](Nc4ncccc4C(F)(F)F)C1)[C@H](C3)C2	101371266	SBCGRJJTBCEEND-ACWWVQCSSA-N	452.477	3.403	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCCOc2ccccc2)N(C(=O)Cc2ccccc2OC)C1	104543398	UXUHKOMGIXZDGV-XZOQPEGZSA-N	454.567	3.219	0	1	JGAF	
Cc1ccc(-n2nc(-c3csc(N4CCOCC4)n3)cc2NC(=O)c2cnn3cccnc23)cc1	145887435	QBBLJUIDHCKLPU-UHFFFAOYSA-N	486.561	3.436	0	1	JGAF	
CNCC1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC1	169699265	JQGITVSTFIMOSK-UHFFFAOYSA-N	461.542	3.092	0	1	JGAF	
C=C(C)[C@H](CC)CN1CC[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@H](CCN)C1=O	206907558	NCOYGPIFNDMXCO-WRWLIDTKSA-N	455.430	3.233	0	1	JGAF	
Cc1ccnc2[nH]c(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc12	586943162	PLQAHOSBMGPIKY-UHFFFAOYSA-N	474.178	3.312	0	1	JGAF	
O=S(=O)(NCc1nc2ccc(I)cc2[nH]1)c1ccc(Br)s1	586943253	XJBICUICXZZDDY-UHFFFAOYSA-N	498.165	3.470	0	1	JGAF	
O=C(O)Cn1cc(I)c(-c2nc3cc(F)c(Br)cc3[nH]2)n1	587186461	XHRRTSNCMVFLAV-UHFFFAOYSA-N	465.020	3.017	0	1	JGAF	
CCOC(=O)C[C@]1(CNC(=O)OC(C)(C)C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962702673	SGHLQNABHKJYBH-MGPUTAFESA-N	478.439	3.117	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1c[nH]ccc1=NC(=O)C(C)(C)C	963132373	AQCHNHZAIYEJFH-HOTGVXAUSA-N	460.556	3.280	0	1	JGAF	
COc1ccc([C@@H]2CC(=O)C[C@]3(N[C@@H](C)Cc4c(OC)ccc(OC)c43)[C@H]2n2cncn2)cc1	963604041	DMRZTEBKTHINEC-MRNHWPAESA-N	462.550	3.421	0	1	JGAF	
C[C@H](CC(N)=O)N[C@@H](c1ccc(Cl)c(C(=O)c2ccc3c(c2)OCC(=O)N3)c1F)C1CC1	1772639606	RPBSFZDTDMVZQT-RKFFSXRUSA-N	459.905	3.346	0	1	JGAF	
C[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cc1ccc2c(c1)NC(=O)CO2	1772648196	VAVCGNJNEXYMCT-OAHLLOKOSA-N	488.573	3.297	0	1	JGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C(C)=O)C[C@H](O)[C@@]43O)C2)O[C@@H](C)[C@H]1N	2356597049	SFUVPIJMDPWZBZ-QVUJIZJRSA-N	491.669	3.103	0	1	JGAF	
COC(=O)c1c(S(=O)(=O)N2CCCN(C)CC2)sc2c1CCN(C[C@H](C)c1ccccc1)C2	12052571	AWYNYLVBVRFPED-SFHVURJKSA-N	491.679	3.023	0	1	JGAF	
Cn1c(CCc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CC(=O)O)c3ccccc3)ccc21	13473167	FFVZTRXLNYRGPL-UHFFFAOYSA-N	455.518	3.374	0	1	JGAF	
Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)N1CCN(S(C)(=O)=O)CC1	29038350	SQHOMEGRFZMJBQ-UHFFFAOYSA-N	489.648	3.459	0	1	JGAF	
CN1CCN(CCCN2N=C3/C(=C/c4ccccc4)CS(=O)(=O)C[C@@H]3[C@@H]2c2ccccc2)CC1	29254924	GAVLJSKMZGEFOA-HSKFNCJTSA-N	478.662	3.165	0	1	JGAF	
O=C(/N=c1\[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)OC[C@@H]1CCOC1	34638054	SHHOMSKRFMZGKQ-WHLCRQNOSA-N	498.539	3.419	0	1	JGAF	
COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccno2)cc1OC	40424111	YJHYFEBHYQUJOB-NRFANRHFSA-N	481.549	3.167	0	1	JGAF	
COc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Sc2ccccc2C)CC1	40938374	HSUOPCFWQHAIAM-OAQYLSRUSA-N	492.645	3.463	0	1	JGAF	
CC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C(=O)N1C(=O)CCc1ccccc1	45254964	ZFGQYGXJRRNXGW-VLGQDORFSA-N	451.519	3.448	0	1	JGAF	
CCOC(=O)CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(CC(C)C)nn3CC(F)(F)F)C1	82196356	FNTUBEQCNRTVHA-UHFFFAOYSA-N	470.492	3.104	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cncnc1)C[C@H](C)[C@H](OC)CN(C)C2=O	95681120	YKGKFPNMNDSRJA-AXHZCLLHSA-N	483.613	3.221	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H]1CN(C)C	95755212	VPMPLFBICILMPX-YZZKKUAISA-N	454.571	3.041	0	1	JGAF	
Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H](CO)N(C)c3ccc(Br)cc3[C@@H]21	95878593	QCIBTGVEEBEXKU-MOXGXCLJSA-N	451.386	3.320	0	1	JGAF	
CO[C@@H]1CCN(c2ccc3c(c2)OC[C@H]2[C@H](CNC(=O)c4ccc(Cl)s4)OC(=O)N32)C(=O)C1	148942879	GADLEELSQBIXCX-KMFMINBZSA-N	491.953	3.060	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	299884106	SMZIYPBONFSEPY-UDTVMAJDSA-N	471.510	3.227	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(O)nc(=O)n(CCc3ccccc3)c2N)N1	587759942	MZCGBUINWYOBAK-BLVKFPJESA-N	473.346	3.299	0	1	JGAF	
NC(=O)[C@@H]1CCCN1CCOC[C@@H]1[C@H]2CN(c3ncnc4scc(-c5ccc(F)cc5)c34)C[C@H]21	653758356	AAFIZEFWYLOSAA-PXCRPINLSA-N	481.597	3.146	0	1	JGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ncc(N)cn5)CC4)cc3n2)cc1Cl	1857608154	DWSBSMIHABVQGC-UHFFFAOYSA-N	465.945	3.371	0	1	JGAF	
CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1cc(=O)oc2ccc(OC)cc12	1857635054	QYSNTNPQEWUWOO-LJQANCHMSA-N	461.426	3.166	0	1	JGAF	
CN1C(=O)C[C@H]2CN([C@H]3CC[C@H](Nc4ncnc5[nH]cc(C6CCOCC6)c45)CC3)CC[C@H]21	1857744271	MLNKSPKBBXWPSG-VNYTWHDVSA-N	452.603	3.128	0	1	JGAF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(=O)N[C@@H](CO)Cc1ccccc1	2356432320	XOLZLJOTZOOONX-GUFCLIDSSA-N	495.664	3.011	0	1	JGAF	
CCC(=O)[C@](C)(O)C=CC[C@H](C)C=C[C@@H]1OC(=O)C[C@H](O)CC[C@](C)(O)[C@@H](OC(C)=O)C=C[C@H]1C	2356647199	FBTALAWSSYIJIO-KJQOBRRSSA-N	494.625	3.187	0	1	JGAF	
COCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC	4041948	BDWWPFSQSXOPNT-RBBKRZOGSA-N	471.554	3.023	0	1	JGAF	
COc1ccc(Br)cc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCO	4206676	AZIQOPLCNXETHH-FUHWJXTLSA-N	453.720	3.311	0	1	JGAF	
CC(C)(C)OC(=O)[C@@H]1C(=O)NC(=O)C[C@H]1[C@@H](COCc1ccccc1)OCc1ccccc1	5539241	HAOIFJCZNKBZFR-XJUOHMSHSA-N	453.535	3.409	0	1	JGAF	
Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CC(=O)O)c3ccccc3)ccc21	13473169	XFBPQAYYLYHDNS-UHFFFAOYSA-N	456.506	3.201	0	1	JGAF	
COc1ncc([C@@H](CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)c(OC)n1	13975809	HRJYJLGVTFNBBO-LJQANCHMSA-N	497.596	3.067	0	1	JGAF	
COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5nc(N)ccc5c4)C3=O)cc2c1	26575263	QTMHKYIZBVUMKD-QHCPKHFHSA-N	476.558	3.058	0	1	JGAF	
CCCOc1ccc(Cl)cc1C[C@H]1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O	28894325	PQMWWCUSCSQSDA-HNNXBMFYSA-N	485.389	3.288	0	1	JGAF	
CCO/C(O)=C1\C(COCCN2CCOCC2)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	29412085	BLMJXHPYSCWCJY-PZJQAWQVSA-N	478.973	3.480	0	1	JGAF	
O=C(CNCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	29555656	MVLSQEIQTWLALY-SANMLTNESA-N	454.574	3.344	0	1	JGAF	
CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc3c(c2)OCO3)s1	35850165	VLRCGUBMGVVHOE-UHFFFAOYSA-N	458.540	3.380	0	1	JGAF	
Cc1cc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)N2CCOCC2)c1C	45349342	GOJRXPJKDWGTKN-UHFFFAOYSA-N	462.412	3.394	0	1	JGAF	
CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CCC[C@@H](N(C)C)C3)cc2c1=O	58583794	TVMWULMYUKTHDZ-HXUWFJFHSA-N	470.017	3.476	0	1	JGAF	
CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5NS(C)(=O)=O)n4n3)cc2)CC1	72142786	JUNCBMUICVPMDN-UHFFFAOYSA-N	477.594	3.263	0	1	JGAF	
O=C(NCCN1CCOCC1)c1cccc([C@@](O)(c2ccc(Cl)cc2)c2cccnc2)c1	72184731	UJUWJBDKQLYUHA-VWLOTQADSA-N	451.954	3.081	0	1	JGAF	
COc1ccc(CN[C@@H]2CC(C)(C)Oc3ccc(C(=O)NCCCN4CCN(C)CC4)cc32)cc1	82178192	TXLIABQRHIUBBM-RUZDIDTESA-N	480.653	3.455	0	1	JGAF	
CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1[C@@H](C)CC	82236440	IGASMZUZEGHRDL-PNTFMKQHSA-N	494.636	3.266	0	1	JGAF	
O=C(C[C@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95677263	JZSLTRUJUOZFGD-SDHSZQHLSA-N	459.546	3.345	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CC3)CC[C@@H]21	95887951	NQQWYEVBBHLDPR-AVCGJXAMSA-N	497.617	3.226	0	1	JGAF	
CO[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN(C(=O)Nc1ccccc1F)[C@@H](C)CO	95898918	DYSXQKGXYVAXRN-HYFFOGBASA-N	499.580	3.151	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1	95899881	HAIWIOZAFYTMPU-UYLMIGBBSA-N	469.513	3.380	0	1	JGAF	
COc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)C)cc1F	101162851	YVJJMTMVIRUTNS-GOSISDBHSA-N	455.486	3.391	0	1	JGAF	
CC(=O)N1CCC(Nc2ncc(C(=O)NC3[C@@H]4CC5C[C@@H]3CC(O)(C5)C4)c(C3CCCC3)n2)CC1	101585363	RKZHFFSUFNRVLK-BRRQSTFXSA-N	481.641	3.226	0	1	JGAF	
CCN1C(NCc2cc(OC)c(OC)c(OC)c2)=N[C@H](c2ccccc2)[C@@H](C(=O)OC)[C@H]1C	195344441	WNAPNRQBXVBFRO-URZJWIJPSA-N	455.555	3.413	0	1	JGAF	
O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CNCC[C@H]2c2ccccc2)cc1F	220614913	WNPQUCQKSFDNDS-GJZGRUSLSA-N	466.535	3.389	0	1	JGAF	
N[C@@H](CS[C@H](/C=C/C=C\C=C/C/C=C\CCCCCO)[C@@H](O)CCCC(=O)O)C(=O)O	231931160	BJRMBXPQAMDCMG-YRIOOJIUSA-N	455.617	3.284	0	1	JGAF	
C=CC(=O)Nc1cccc(CN=c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)[nH]2)c1	473094121	VVZVXVLMMKVJKH-UHFFFAOYSA-N	473.581	3.139	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)[C@@H](C)O)cc1	586939294	SWSQRCQFBUINHZ-RFAUZJTJSA-N	480.415	3.021	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c2c1	587025794	RAFOZUXERDULNE-UHFFFAOYSA-N	485.595	3.126	0	1	JGAF	
COc1cc([C@]2(C(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OC)c1OC	587591733	HLZOKUGCBSDVMD-CYFREDJKSA-N	452.415	3.360	0	1	JGAF	
Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2N)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21	653791418	WFVDLGWKLSUZMB-UHFFFAOYSA-N	464.482	3.108	0	1	JGAF	
CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CCOC)c2n1	653914397	UMEIGUHCOYWUSH-UHFFFAOYSA-N	451.914	3.259	0	1	JGAF	
CCOC(=O)[C@H]([C@@H]1CCS(=O)(=O)C1)[C@@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1	962708684	KPVGMSJADNCCST-JRFJLEBRSA-N	455.617	3.019	0	1	JGAF	
COc1cccc(Cn2cc([C@H]3c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)c3ccccc32)c1	963218854	JSKQNVFPAMGDLV-GNKBHMEESA-N	481.556	3.269	0	1	JGAF	
Cc1cc([C@@]2(c3cc(Cl)ccc3Cl)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)ccn1	963224347	RZKKUSDYJLLHSU-MZLICYQSSA-N	482.371	3.470	0	1	JGAF	
C[C@@]1(c2ccc(Br)o2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963706019	SXLKAOGCBCRVLA-AXHZCLLHSA-N	499.361	3.338	0	1	JGAF	
CNCCNC(=O)CN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccc(Cl)cc21	1772634728	UFPCOFKDMRCYLT-UHFFFAOYSA-N	475.774	3.476	0	1	JGAF	
CN1CC[C@H](c2c(OP(=O)(O)O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1	1857603385	YRNFLVUMZIRYKY-BLLLJJGKSA-N	481.825	3.071	0	1	JGAF	
Cc1nocc1CNCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2	1857612881	TXKVRUCQFFYBJN-UHFFFAOYSA-N	454.581	3.480	0	1	JGAF	
Cc1cc(-n2cnc3c(NCc4nc5ccc(F)c(F)c5[nH]4)nc(N4CCOCC4)nc32)ccn1	1857640875	GMIIBGMXAFTTLG-UHFFFAOYSA-N	477.479	3.122	0	1	JGAF	
CCNC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccc3OC)[C@H](O)[C@H]2[C@H]1C	2356312157	DGJUTBJABJEMNJ-WMNZAANVSA-N	459.631	3.459	0	1	JGAF	
COc1cc([C@@H]2Oc3cc(OCCO)c4c(c3C[C@H]2O)CCc2cc(O)ccc2-4)ccc1O	2356400213	SZSANOYMQDHKSS-RLWLMLJZSA-N	450.487	3.280	0	1	JGAF	
CC(=O)O[C@H]1[C@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)c1c(O)cc3cc(O)cc(C)c3c12	2356840472	MRESOSHWSCSTLC-UGIARPQZSA-N	460.438	3.255	0	1	JGAF	
C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1	13478899	ZBWKXWITSNGIQI-RXSRFDJLSA-N	488.544	3.029	0	3	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)NCc2ccccc2N)c1	788892	IWLCQQWAVJIIRF-RCZVLFRGSA-N	489.572	3.402	0	1	JGAF	
COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cc1F	13528497	RGDXUISAOHECQH-FQEVSTJZSA-N	456.518	3.474	0	1	JGAF	
CN(C)c1ccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)C(=O)O)cc2)cc1	13797820	FDELEKDMYZLVHP-HSZRJFAPSA-N	464.543	3.189	0	1	JGAF	
COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H](c2ccc(Cl)cc2)C(C#N)(C#N)[C@H]1c1ccccc1	17173041	ADTNXTPQRBUTHU-YRPNKDGESA-N	450.878	3.402	0	1	JGAF	
O=C(O)CCCC(=O)N1CCC2(CCC(C(=O)N3CCC(C4CCNCC4)CC3)CC2)CC1	28756832	SPPAPBYMMLTYHN-UHFFFAOYSA-N	461.647	3.279	0	1	JGAF	
O=C(NC1CCN(Cc2cccnc2)CC1)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1	28895374	RCZJRHNCCYAUQL-VWLOTQADSA-N	478.618	3.169	0	1	JGAF	
CNC[C@H](Cc1ccccc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C[C@@H](N)Cc1ccc(O)cc1	36216220	YFVWOMKVZLGFTF-HZFUHODCSA-N	490.692	3.273	0	1	JGAF	
CC1=CCC[C@H]2[C@@]1(C)[C@@H](O)[C@H](OC(=O)c1cccnc1)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1	49785593	RWNSVOOPOYYRLS-GLTZHHDWSA-N	453.535	3.141	0	1	JGAF	
COc1ccc2c(c1)C[C@@H](c1nc3c(N(C)CCN(C)C)cc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2	66100677	PWTYIDPJMNLJKQ-GOSISDBHSA-N	474.565	3.038	0	1	JGAF	
COCCCNC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccc(-c2ccccc2)cc1	82159089	UWCLAUOWBOEYBI-UHFFFAOYSA-N	473.577	3.245	0	1	JGAF	
NC(=O)[C@H]1CCCN(c2ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c(-c3ccco3)n2)C1	82216495	IUYCFCOKWCTELW-HNNXBMFYSA-N	473.455	3.387	0	1	JGAF	
COc1ccc(-c2nc3c(NCCCNC(=O)C4(CN)CC4)c(Br)cnc3[nH]2)cc1	84603150	XUELBKVSGYWSKD-UHFFFAOYSA-N	473.375	3.053	0	1	JGAF	in-vitro
COc1ccc(-c2cn(CC[C@@H]3CC[C@H](NC(=O)Nc4ccc(F)cc4)[C@@H](CO)O3)nn2)cc1	95666211	KRKKQZQOOOXOMI-QNWVGRARSA-N	469.517	3.213	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccccc1F)CC31CN(C(=O)C2CC2)C1	95796086	WWUBFNSZAKEFGC-NRFANRHFSA-N	478.524	3.387	0	1	JGAF	
C/C=C/c1ccc([C@H]2[C@H]3CN(S(=O)(=O)c4ccc(OC)cc4)CCCCN3[C@H]2CO)cc1	95877092	YCMWBXHYJYTYML-QTGVXFKFSA-N	456.608	3.342	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1	95886594	TYKLKFXPLGHACD-SFUIVIKGSA-N	474.385	3.051	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3)O[C@H]1CO2	95892046	OACOLDQCQROFCY-BKULYWANSA-N	494.592	3.305	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCC4CC4)O[C@@H](CO)[C@H]2O3)cc1	95901067	SRZDSTZFHOVQBI-ASASOQJESA-N	481.549	3.250	0	1	JGAF	
CCOc1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1	96270980	IOWKVIUANBLICR-NSHDSACASA-N	463.453	3.430	0	1	JGAF	
CC(C)(C[C@](O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccccc1C(N)=O	116342774	IWTKLSNKJDHVML-OAQYLSRUSA-N	483.512	3.269	0	1	JGAF	
CN(C)C(=O)c1ccc(F)c(-c2ccc3cnc(Nc4cnccc4N4CCC[C@H](N)C4)n3n2)c1	142923159	SAJBFQXKSKYUNF-KRWDZBQOSA-N	474.544	3.303	0	1	JGAF	
COc1ccc(CCC(=O)N[C@@H]2C(=O)N3C(C(=O)OCc4ccccc4)=C(C)CS[C@H]23)cc1	219261984	CAWBOPVLGDXECN-ZJSXRUAMSA-N	466.559	3.045	0	1	JGAF	
CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@H](CC[C@]3(C)[C@@H](c4ccoc4)OC(=O)[C@H]4O[C@]432)[C@]1(C)/C=C/C(=O)O	238758211	GUIYORVNNIUEBH-IKNKNKBHSA-N	472.534	3.445	0	1	JGAF	
C[C@]1(O)CC[C@@H](C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)CC1	261186062	XLIXPJRYIUCZIQ-HUULMPCJSA-N	470.658	3.145	0	1	JGAF	
CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccc([N+](=O)[O-])cc2)C1	299878064	IHAOTSQJEJRSIF-YQVWRLOYSA-N	480.569	3.404	0	1	JGAF	
COc1cc(OC)c2c(c1)C(=O)N(C)C(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587345526	ZXBIDCVOCLCOIE-QFQXNSOFSA-N	477.444	3.415	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CNC(=O)CCC(=O)O)(c2ccccc2F)N1	587727263	NDKKIMMRMHETGN-XUSGNXJCSA-N	467.310	3.486	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1	587840653	MEWIQMMJTZFKNW-SZNDQCEHSA-N	483.403	3.407	0	1	JGAF	
COc1ccccc1CC[C@@]1(c2ccccc2OC)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963209004	VFPPYJLOCZUUJV-RXYILKCJSA-N	486.572	3.061	0	1	JGAF	
C[C@@H]1CN(Cc2ccccc2)C[C@@]12c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1	963731790	PJAHEPYILYMYQW-FTJVCGFYSA-N	499.611	3.147	0	1	JGAF	
COC(=O)c1ccc2c3cc(S(=O)(=O)Nc4ccc(OC)nc4OC)ccc3n(C)c2c1	1772647074	SYYFRRGJYZVWIB-UHFFFAOYSA-N	455.492	3.331	0	1	JGAF	
Cc1cn(C)nc1[C@H](C)Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12	1857755647	CFNSOLJHFSOKTJ-KRWDZBQOSA-N	488.596	3.336	0	1	JGAF	
CCCCn1c(SCC(=O)NCc2ccco2)nc2ccc(N3CCOCC3)cc2c1=O	2976386	GLJHZADVTMFTGX-UHFFFAOYSA-N	456.568	3.035	0	3	JGAF	
COCOc1cc(O)c2c(=O)c(OCOC)c(-c3ccc(OCOC)c(OCOC)c3)oc2c1	15974666	PQDLPSCRBYSFMO-UHFFFAOYSA-N	478.450	3.096	0	3	JGAF	biogenic
C[C@@H](NC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1)c1ccccc1	9610583	IMDITQKAZYRMSG-MZNJEOGPSA-N	463.559	3.468	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1cccc(Cl)c1	13681292	NXUBZENTAKDYCG-NNMXDRDESA-N	468.937	3.429	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1Cl	13681346	YIBHQTIQLGZXPQ-JQVVWYNYSA-N	468.937	3.429	0	1	JGAF	
Cc1cc(COc2ccc(C(=O)N[C@@H]3CNC[C@@H]3c3nc(S)n[nH]3)cc2)c2ccccc2n1	28903221	FREFRJYSKQLKFN-PZJWPPBQSA-N	460.563	3.014	0	1	JGAF	
O=C(/C=C/Cc1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	29132553	KEYYWKJLTWUQSG-RBYGLZBISA-N	486.612	3.240	0	1	JGAF	
CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C	34847069	SVXURYJJZRBANX-VQZCROQTSA-N	479.621	3.435	0	1	JGAF	
C[S@@](=O)c1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(N)n2)cc1	40865708	CKEXNXPRWZTGTD-UMSFTDKQSA-N	478.574	3.136	0	1	JGAF	
C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccncc3)cc2)nc(N2CCOC[C@H]2C)n1	49087897	XLIAJTYUKXFSJS-QZTJIDSGSA-N	490.568	3.028	0	1	JGAF	
CN(C)C1CCN(Cc2cc3nc(-c4cccc5c4CC(=O)N5)nc(N4CCOCC4)c3s2)CC1	95553551	TVRHTBCADJHRAD-UHFFFAOYSA-N	492.649	3.216	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CCC1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95679606	KTUGKSODXLWIKE-DRSNIGMVSA-N	459.587	3.168	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C	95679699	BREVZCHILCNKPX-MPCDZSKCSA-N	480.609	3.436	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1ccccn1)[C@H](C)CO2	95692786	ZTXXWNNQGVNFQF-KHCICDEESA-N	496.608	3.467	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1ccccn1)[C@H](C)CO2	95692847	ZTXXWNNQGVNFQF-IECBHUPTSA-N	496.608	3.467	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccn2)Oc2cc(-c3ccncc3)ccc2S1(=O)=O	95700543	VUPJLSTYSYUBOU-RNHFSVANSA-N	496.633	3.044	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2CC1=O	95837564	FGAUMIDRFZKAFX-SAHWJRBASA-N	472.561	3.180	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)CC1CC1	95859853	OSDYIDHMEFCWIS-NOMHHCBYSA-N	493.648	3.359	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(C)=O)CC31CN(C(=O)Nc2ccc(F)cc2)C1	95868901	VFUILKHWKVFADI-OAQYLSRUSA-N	466.513	3.007	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1	95888503	IHIFMMPXQNCHIO-KJXAQDMKSA-N	483.540	3.375	0	1	JGAF	
O=C(CC1CC1)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2	95900423	HDZKHFXEQLFVHO-IBFWWDTPSA-N	476.573	3.395	0	1	JGAF	
CCC[C@@H](N)C(=O)N[C@H]1CCCN1c1c(F)cc2c(=O)c(C(=O)O)cn3c4ccccc4oc1c23	101118984	XBCBFIDZWDKXAN-VQIMIIECSA-N	480.496	3.206	0	1	JGAF	investigational
CC(C)n1nc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C[C@H](O)CN2CCCCC2)c2ccccc21	101514839	XPOXTLGZPYLDFV-CIAFKFPVSA-N	453.631	3.189	0	1	JGAF	
CC[C@@H](NC(=O)c1cc(C(=O)NCc2ccccc2S(C)(=O)=O)n2c1COCC2)c1ccccc1	143766297	RGKZPABOFBZQAS-OAQYLSRUSA-N	495.601	3.233	0	1	JGAF	
O=C(Nc1ccc([C@H]2CNCCO2)cc1Cl)c1cnn(-c2cncc(C(F)(F)F)n2)c1	149940495	QZVCOUQNTXREQI-OAHLLOKOSA-N	452.824	3.248	0	1	JGAF	
COCCOCC(=O)N[C@H]1CC[C@@H](c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1	167022354	FNFBASRONYTJMP-LBZQVFOQSA-N	452.555	3.435	0	1	JGAF	
CCN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C[S@@]1(=O)=NC	218059901	ZQNYLKIEWDZUKV-WWOZWPLTSA-N	452.943	3.005	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc4c(cc3[nH]2)NC(=O)CC4)cc1	586953181	QCRSZQAQMOXCHD-FQEVSTJZSA-N	499.593	3.300	0	1	JGAF	
O=C(c1n[nH]cc1I)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587658902	UWMNGDCVUZTHCI-UHFFFAOYSA-N	460.206	3.219	0	1	JGAF	
COc1ccc([C@H]2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1	653762350	DJISGNTZXRNEQL-HSZRJFAPSA-N	485.587	3.102	0	1	JGAF	
COc1cc([C@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)ccc1OS(=O)(=O)c1ccc(C)cc1	963492416	QVSQCHFHOSHTEY-GBXCKJPGSA-N	483.542	3.474	0	1	JGAF	
CN=c1ccnc(N2CCN(c3ccn4cc(-c5cc(Cl)c(OC)cc5OC)nc4c3)CC2)[nH]1	1857607710	IKDCSRFUTSGFBU-UHFFFAOYSA-N	479.972	3.252	0	1	JGAF	
Cc1c(C(=O)N2CCC(c3nc(-c4ccccc4)co3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857610709	GBILVPWJPHQTMO-UHFFFAOYSA-N	469.505	3.192	0	1	JGAF	
CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccccc1Br)CC2	1857610974	ZXADMUZEKZIQJX-UHFFFAOYSA-N	454.368	3.399	0	1	JGAF	
COc1ccc(CN(Cc2ccc(OC)cc2)[C@@H]2CO[C@H](CNC(=O)CC(C)(C)C)[C@@H]2O)cc1	2356287903	ROZYTLBQMGABOI-DGWZTRNLSA-N	470.610	3.387	0	1	JGAF	
O[C@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21	22937576	CABZRBMJPGFLDK-RUZDIDTESA-N	493.615	3.385	0	1	JGAF	
Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(O)c1CC(=O)NCc1ccc(C(=N)N)cc1	28568884	VACRFYDEAFTWGB-UHFFFAOYSA-N	486.981	3.298	0	1	JGAF	
CN(C)CCCNC(=O)c1cccc2c1Oc1c(C(=O)NCCCN(C)C)cccc1C2(C)C	40466560	VCKWJVQZLWRLGX-UHFFFAOYSA-N	466.626	3.481	0	1	JGAF	
CC1=C(C(=O)N2CCC[C@H]2c2n[nH]c(=O)n2C)[C@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1	45390376	TUANSRPAGGBPAR-YJBOKZPZSA-N	474.352	3.264	0	1	JGAF	
Nc1nc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)c2nc(-c3ccc(F)cc3)sc2n1	66100454	IVSKUPHKMKWFGI-UHFFFAOYSA-N	482.516	3.341	0	1	JGAF	
COC(=O)c1coc(CN2CCN(C(=O)C[C@H](c3ccc(OC)cc3)c3cccc(F)c3)CC2)n1	66258709	JWIRYZIWBLHXLA-JOCHJYFZSA-N	481.524	3.475	0	1	JGAF	
CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1	71341456	DURMKQJKTCDZSJ-FQEVSTJZSA-N	461.557	3.458	0	1	JGAF	
COc1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)cn1	73220035	OOTYDAPLACFYPB-UHFFFAOYSA-N	457.538	3.208	0	1	JGAF	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1ccccc1OC)C3	82196008	XSNOUNZMYXWKDP-UHFFFAOYSA-N	478.471	3.073	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)/C=C/c2ccccc2OCC)C1	82198425	DQTCIANBAPTHDK-RHHSZRGDSA-N	460.615	3.408	0	1	JGAF	
CCCCNC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)Cc1ccccc1OC	82214050	UIIBOHWFOZKQGB-XZOQPEGZSA-N	454.567	3.349	0	1	JGAF	
COc1c(C(=O)NCCN2CCCC2)oc2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21	84731887	CYRPVFKRGNJLEZ-UHFFFAOYSA-N	473.529	3.465	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccn1)C[C@H](C)[C@H](OC)CN(C)C2=O	95680795	CTWNRTLHJUTSKJ-XLNZFTOWSA-N	496.608	3.467	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccn1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95680983	RMPASBUWKQQWMR-KHCICDEESA-N	468.598	3.436	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@@H](C)c3ccccc3)[C@@H]2N1Cc1ccncc1	95879912	WGTFUAVTYBCKIS-SVKHWWECSA-N	484.600	3.318	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccn1	95899715	JBEOXSBPJWFIDP-LFSKCEFNSA-N	488.544	3.427	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F	95900705	UWAUWNPQHFTMFN-SNMOHMLRSA-N	486.515	3.404	0	1	JGAF	
N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)n3ncnc3n2)CC1	100382198	OLIMHWOZGCDGAN-CALCHBBNSA-N	463.567	3.383	0	1	JGAF	
COCOCCN1C(=O)CC[C@H]1COc1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2	143354643	RBACGNNWDNNAQU-NYHFZMIOSA-N	451.441	3.456	0	1	JGAF	
COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NOCCOC(C)(C)C)c2n1	169249429	FBJDKSAIBPOAQN-GOSISDBHSA-N	472.521	3.090	0	1	JGAF	
Cn1ncc2c1[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)[C@@H]1[C@H]3C[C@@H]4C[C@]1(C2)C[C@@]4(C)O3	169291227	YQFJLFIRBMHTJS-ZCHPIIJWSA-N	481.549	3.336	0	1	JGAF	
Cc1ccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2ccc(N3CCOCC3)cc2)cc1	169302840	KQYRDRPZOMDEQB-UHFFFAOYSA-N	452.536	3.280	0	1	JGAF	
CCC[C@H]1CC(=O)Oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(Cl)cc21	169308123	DJFPVZVYZFIYNZ-LBPRGKRZSA-N	452.916	3.198	0	1	JGAF	
O=C(/C=C/c1ccc(OCCO)c(OCCO)c1)NCCn1c(C(F)(F)F)cc2ccccc21	169348246	SBTPQGDFMUESGT-SOFGYWHQSA-N	478.467	3.232	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)O[C@H](C)C(F)(F)F)CC[C@@H](N[C@H]2CCOC[C@@H]2F)C1	169724577	AYBACIIUMAZHGP-MKZKFWITSA-N	493.542	3.270	0	1	JGAF	
CCS(=O)(=O)NCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1	204168168	SQEZUHWWJYSRDG-UHFFFAOYSA-N	496.593	3.125	0	1	JGAF	
COc1ccc(CNc2nc(N3CCC4(CC4)C3)ncc2C(=O)NCc2ncccn2)cc1Cl	211264736	BACLRPFZQCWHJH-UHFFFAOYSA-N	479.972	3.461	0	1	JGAF	
CC(=O)O[C@@H]1OC(=O)C=C1[C@H](O)C[C@@H]1[C@](O)(CO)CC[C@H]2[C@]1(C)CC[C@H]1C(C)(C)CCC[C@]12C	257523877	QNZZHRCSGTYEAW-REBIDWDSSA-N	478.626	3.492	0	1	JGAF	endogenous,in-man
COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C	299887625	ZEAYBKAIHWPBGY-WXFUMESZSA-N	474.642	3.327	0	1	JGAF	
CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(S)nc(S)nc4[nH]3)cc2)cc1	586944269	IXHWCYYTKKLEFO-UHFFFAOYSA-N	471.589	3.278	0	1	JGAF	
CC1(C)CC(Nc2ccc(Cl)cc2N)=C[C@]2(C1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	963223378	QDCSPBIMLUQPHE-RLSLOFABSA-N	481.000	3.415	0	1	JGAF	
COc1ccc(CNc2nc(N3C[C@@H]4C[C@@H]4[C@H]3CO)ncc2C(=O)NCc2ccccc2)cc1Cl	1772657429	QTUWHCRYSKMASA-CNNODRBYSA-N	493.995	3.498	0	1	JGAF	
O=C(c1cnc2ccc(F)cc2c1N1CCC2(CCCO2)CC1)N1CCN(C(=O)C2CC2)CC1	1857757083	CYWKJQIHRUXIPI-UHFFFAOYSA-N	466.557	3.218	0	1	JGAF	
Cc1ncccc1-c1cc(F)cc(N2C[C@@H](N3CCN(C(=O)c4nccs4)CC3)CC2=O)c1	1857763157	BNHZQIKQIGWSQA-FQEVSTJZSA-N	465.554	3.216	0	1	JGAF	
CN1CCC(N2CCC[C@H](O)[C@@H](NC(=O)c3ccc(OCc4ccc(F)cc4)cc3)C2)CC1	2356811875	BQTMFFLLTOMSBV-DQEYMECFSA-N	455.574	3.054	0	1	JGAF	
CN1C(=O)[C@H](NC(=O)Nc2cccc(Nc3nnn[nH]3)c2)N=C(C2CCCCC2)c2ccccc21	833878	BXVUQKOBEMWXPX-NRFANRHFSA-N	473.541	3.437	0	1	JGAF	
O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NCP(=O)(O)O)cc1	1534882	JDKUZYYBXRCCFM-NRFANRHFSA-N	454.419	3.326	0	1	JGAF	
COc1ccccc1N1CCN(CCCCCCCn2nc(-n3ccnc3)ccc2=O)CC1	13475443	KXDWILMTNQPDCR-UHFFFAOYSA-N	450.587	3.210	0	1	JGAF	
COc1cc([C@H]2SC(N)=Nc3c2c(C)nn3C(=O)c2ccccc2O)cc(OC)c1OC	17222193	QDLCGZDOMXNXPY-LJQANCHMSA-N	454.508	3.394	0	1	JGAF	
CCN1CCN(C(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccc(Cl)cc5)nc34)CC2)CC1	20564450	GQCRGMBZVGIGIU-UHFFFAOYSA-N	482.032	3.466	0	1	JGAF	
COc1ccc([C@@H](Cc2ccccc2)NC[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1OC	26822182	PCYFGGBXPASOJI-NFBKMPQASA-N	486.590	3.388	0	1	JGAF	
CS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2C(=O)CCC2=O)cc1	36958059	IPZLCOKXDRIZBC-UHFFFAOYSA-N	476.514	3.470	0	1	JGAF	in-vitro
CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)c(F)c1	45498621	UCXVWSLYCNDBKX-AWEZNQCLSA-N	451.347	3.076	0	1	JGAF	
C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCCC[C@H]1c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1	71341680	JOZFAGBSZGGXDH-TXCSNJEZSA-N	496.995	3.179	0	1	JGAF	
O=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@H](CCn2cc(-c3ccccc3F)nn2)O[C@H]1CO	95604878	JZSQBZHKQZNUBA-ZNLUXHQJSA-N	457.481	3.344	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95700646	LNRIBOHVYUDTIQ-PWHSHALESA-N	489.638	3.174	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@@H]1CN(C)C	95846141	DVBAVVCNAPUDID-WHSLLNHNSA-N	458.534	3.251	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccc(OC)c4)cc3C(=O)N2C)O1	95888999	ULWCFMKACSNPHA-BGWNEDDSSA-N	495.576	3.244	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@@H]21	95892110	YQKQVGSXJQSTBB-VTZPFEBOSA-N	491.588	3.307	0	1	JGAF	
Cc1nn(C2CCOCC2)c2sc(C(=O)Nc3ccc(N4CCN(C)CC4=O)cc3)cc12	114711445	VLHRVBSFEFSWGW-UHFFFAOYSA-N	453.568	3.288	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1cccc(C)c1	169361360	OTDOBGJYCZOIBG-SXWKCWPCSA-N	456.564	3.064	0	1	JGAF	
CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	169363133	QPLCUYBZYCANQF-ZUVQJFRASA-N	464.518	3.147	0	1	JGAF	
Cc1ccc(C(=O)OC2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C)c1	202165390	HREDHPFUCUWTCB-RUZDIDTESA-N	470.520	3.382	0	1	JGAF	
O=S(=O)(c1ccc(CNc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)cc1)N1CCOCC1	220834942	GRWRMQNWZZYDFG-UHFFFAOYSA-N	483.381	3.488	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C[C@@H]4CCOC4)ncc3Cl)C2)cc1	261072205	AHPYLKLBPNZLCH-DJPFJPOOSA-N	474.005	3.458	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C[C@H]4CCOC4)ncc3Cl)C2)cc1	261072206	AHPYLKLBPNZLCH-YRISNDGFSA-N	474.005	3.458	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OC)(c1ccc(N3CCOCC3)cc1)CC2=O	587474603	IRKODZBMIRYCOD-AREMUKBSSA-N	467.518	3.174	0	1	JGAF	
O=C(Cc1ccccc1)Nc1nnc(NC2CCN(c3nnc(NC(=O)CC4CC4)s3)CC2)s1	653702247	BKFUNWOVYGSINY-UHFFFAOYSA-N	498.638	3.390	0	1	JGAF	
CN(C)C(=O)c1ccc2c(c1)[C@]1(C=C(CO)OC=C1OCc1c(F)cccc1Cl)NCC2	962933227	STGCSTQSDLIGPV-DEOSSOPVSA-N	458.917	3.487	0	1	JGAF	
CC[C@]1(c2cc(F)c(O)c(F)c2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963685708	HWBKPRQKJXAFAI-VMODYCNZSA-N	496.510	3.356	0	1	JGAF	
C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3cnc(C(F)(F)F)cn3)cs2)CO1	1772603293	DQNJGYDIUVGGMU-BEPCFFQHSA-N	458.491	3.096	0	1	JGAF	
COCCNCCC(=O)Nc1sc2c(c1-c1nc3cnc(Cl)cc3s1)CCNC2	1857576146	CVUDRVZSAWYXKU-UHFFFAOYSA-N	452.005	3.284	0	1	JGAF	
O=C(N[C@H]1CCCC[C@@H]1O)[C@H]1CN(Cc2ccc(-n3cccn3)cc2)c2cccc(F)c2O1	1857637119	NOABPQVUXAKQPZ-ACIOBRDBSA-N	450.514	3.199	0	1	JGAF	
CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3cc(F)cc(F)c3)[C@H](O)CC[C@H]2[C@@]1(C)CO	2356317809	TZSUBIUJQNCLNU-PKXQOCIKSA-N	482.568	3.272	0	1	JGAF	
CCCC(=O)O[C@@H]1[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]2CC[C@H](C(=O)OC)[C@H]3C(=O)OC[C@]123	2356666137	TYEWFXMLXRQFGJ-WPCXCYCMSA-N	450.572	3.264	0	1	JGAF	
O=C1N[C@H](Cc2ccc(O)cc2)c2nc3ccc(Br)cc3c(=O)n2-c2ncccc21	61921428	HKHDMQOHCTXCMM-GOSISDBHSA-N	463.291	3.276	0	3	JGAF	
CN1C(=O)c2ccccc2[C@H](C(=O)N2CCC3(CC2)OCCO3)[C@H]1c1cn(C)c2ccccc12	4793028	ABRJXYOOGSZGCK-BJKOFHAPSA-N	459.546	3.454	0	1	JGAF	
CCOC(=O)c1cccc2c1C[C@@H](c1ccc(OC)cc1)[C@@H](OC(C)=O)C(=O)N2CCN(C)C	13450847	QNWJHYYUYDJIGX-XUZZJYLKSA-N	468.550	3.038	0	1	JGAF	
O=C(Cc1cccs1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2cccc(F)c2)c1=O	25424821	ZXICBEMFCTYAPZ-CVEARBPZSA-N	487.578	3.038	0	1	JGAF	biogenic
CCC(=O)O[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3	27705425	LRSOZMPPKIRBTD-QJXZSUBDSA-N	456.447	3.067	0	1	JGAF	
C[C@@H](n1cnc2ccc(Br)cc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	29549302	UJKPPSPDMIESHA-MPBGBICISA-N	476.281	3.178	0	1	JGAF	
CN1CCN(c2ccc(NC(=O)c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)cc2)CC1	59031278	TUKPPSIVXDZORW-JOCHJYFZSA-N	481.984	3.178	0	1	JGAF	
CC[C@H]1CN(c2ncc(C(=O)NC)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1	73195847	DTADWPYQDBKQQN-FQEVSTJZSA-N	485.032	3.003	0	1	JGAF	
CN(C)CCOCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1	82081120	AKIRLCUJBDFQOA-NRFANRHFSA-N	482.606	3.349	0	1	JGAF	
COc1cc2nc(N3CCC(C(N)=O)CC3)nc(NCCc3ccc(F)cc3)c2cc1OC	82130935	XCAJHAXAKMHBMA-UHFFFAOYSA-N	453.518	3.142	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2c(-c3ccccc3)noc2C)C1	82200358	JNBKMAAXEHPJMS-CZYKHXBRSA-N	469.582	3.470	0	1	JGAF	
COCCc1cc([C@@H]2CC[C@@]3(O)Cc4c(cc5oc(CO)cc(=O)c5c4O)O[C@@]3(C)C2)ccc1N	85593531	RPUPPTHPJHBQKW-FBYAJWIBSA-N	481.545	3.154	0	1	JGAF	biogenic,in-vitro
NC(=O)c1ccc(C(=O)NC2C[C@@H]3CC[C@H](C2)N3c2ccc(C(=O)NCc3ccccc3)cn2)cc1	95559377	NMYIKLQFHXOKCW-CWAQXLGLSA-N	483.572	3.040	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1	95661931	FAIWTSPIDBOGOL-YXOQKGKWSA-N	479.577	3.452	0	1	JGAF	
O=C(C[C@@H]1CC[C@H](NC(=O)Cc2cccnc2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1	95677265	JZSLTRUJUOZFGD-SDHOMARFSA-N	459.546	3.345	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1ccccc1	95699824	DHCSUEOQHZSWEU-CSODHUTKSA-N	497.455	3.350	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1c(C)noc1C)O2	95709021	OKGXXOZJQSNDEN-GCDLXPDQSA-N	471.558	3.104	0	1	JGAF	
O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1	95795878	UOPCWUZGXYLQPD-ZDXQCDESSA-N	464.472	3.230	0	1	JGAF	
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2	95889273	VGKDDOHDQDJUAO-LSWJPFSZSA-N	457.571	3.112	0	1	JGAF	
CN1CCN(CCCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(Cl)cc2F)CC1	104187731	ZWZFZCNDZLQDOR-FYYLOGMGSA-N	458.965	3.325	0	1	JGAF	
COc1cc2nc(N3CCN(C)CC3)nc(N[C@H]3CCN(Cc4ccccc4)C3)c2cc1OC	149486186	IPINBQQYPMNIBM-FQEVSTJZSA-N	462.598	3.085	0	1	JGAF	
CC1(CN2CCC3(CC2)CN(S(C)(=O)=O)c2ncccc23)CCN(C(=O)OC(C)(C)C)CC1	169349365	PXACJECGEGYJKT-UHFFFAOYSA-N	478.659	3.232	0	1	JGAF	
Cc1cc2c(-c3noc([C@H](C)Nc4nccc(N5C(=O)OC[C@@H]5[C@@H](C)O)n4)n3)cccc2n1C	221680827	GBVOTMFBOODMEE-PMUMKWKESA-N	463.498	3.206	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(CSc3nnc(Cn4ccc(C)n4)n3CC)[nH]c2c1	586965311	NCSIFLZLILBEAU-UHFFFAOYSA-N	488.643	3.050	0	1	JGAF	
CN1CCN(c2ccc3nc(CSc4nnc(-c5ccc6c(c5)OCO6)o4)[nH]c3c2)CC1	586969771	OEKWAMBOQPYLMK-UHFFFAOYSA-N	450.524	3.386	0	1	JGAF	
Cc1c(Br)cc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2c1C	587184259	AEOSCNONQVKLJH-UHFFFAOYSA-N	475.084	3.495	0	1	JGAF	
O=C(O)c1nn(Cc2nc3cc(C(F)(F)F)c(F)cc3[nH]2)cc1I	587186467	XOTQPCXCNGYVTF-UHFFFAOYSA-N	454.121	3.268	0	1	JGAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OCC(=O)N2CCOCC2)cc1	587598193	XCCYAIKLAZUKET-OZXSUGGESA-N	461.470	3.333	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCC(=O)N3CCOCC3)cc2)N1	587767567	RTEOBUXPFMWMMN-FPTDNZKUSA-N	463.347	3.449	0	1	JGAF	
CC[C@H](C)C[C@@H]1[C@H](C)S[C@@H]2N[C@H](CN(C)CC(=O)Nc3ccccc3Br)NC(=O)[C@H]21	618013586	ZWHRUAGKHRJBGC-HLPWNDCSSA-N	497.503	3.495	0	1	JGAF	
C[C@@H]1CN(C(=O)c2cccc(Cl)c2-n2nccn2)[C@H](Cc2cc(-n3nccn3)ccc2F)CO1	1772645691	CJILJTGWIHZLDC-CRAIPNDOSA-N	481.919	3.113	0	1	JGAF	
C[C@@H](CCC[C@H](CO)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356501012	KMJVFJXNVQPDCP-WUIWVDOBSA-N	466.659	3.447	0	1	JGAF	
C[C@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)C2(c3ccc(Cl)cc3)CCCC2)C1	61906668	XAVKXXBGHAGESI-NRFANRHFSA-N	453.004	3.389	0	3	JGAF	
CCCCCCN1CCS(=O)(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@H](C(=O)OC)C1	96020342	MZCCMDATGHKYPQ-SFHVURJKSA-N	450.523	3.275	0	3	JGAF	
CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)cc1OC	4080904	MCWNZQCACVHNNW-NOZRDPDXSA-N	468.598	3.320	0	1	JGAF	
CO[C@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@H]12	13765864	SVVZMZMNMLEYDO-JTHBVZDNSA-N	453.516	3.067	0	1	JGAF	
Cc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)Cc2ccccc2)n1	15672598	WFURMCJYJZUEEI-HBMCJLEFSA-N	452.580	3.342	0	1	JGAF	biogenic
Cc1c(S(=O)(=O)N[C@H]2CCN(Cc3cccc(C(=N)N)c3)C2=O)sc2ccc(Cl)cc12	26651532	LQWIPPFSKXCADI-KRWDZBQOSA-N	477.011	3.227	0	1	JGAF	
CNC(=O)c1cc(C)c2nc(-c3c(NC[C@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1	28703677	VNHSWSVUHFYHIZ-SFHVURJKSA-N	451.914	3.385	0	1	JGAF	
CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(C)ccc1c2C[n+]1ccccc1	29127397	YIPCFOUTZWRFND-NDEPHWFRSA-N	468.533	3.114	0	1	JGAF	
CN(C)S(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1Oc1ccccc1	40504879	NXGMEGGXMYAPAQ-UHFFFAOYSA-N	452.510	3.181	0	1	JGAF	
CN(C)CCOc1ccc(CCNC(=O)c2cc(Br)c[nH]2)cc1Br	43063799	GZILIFFEAOCTMY-UHFFFAOYSA-N	459.182	3.453	0	1	JGAF	
CCOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O	66251982	SZRCSUOGGWIDDD-OSKXVONFSA-N	465.955	3.206	0	1	JGAF	
CCCCOC(=O)COC(=O)[C@H](NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1)C(C)C	82082605	UHEHISPTIZNIRJ-HXUWFJFHSA-N	478.567	3.468	0	1	JGAF	
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1Cc2cccc3c2[C@@H](C1)NCC3	95582687	YGKSRDYCSHXOLZ-XMMPIXPASA-N	454.505	3.496	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)Nc1ccccc1	95711655	QITFFKXBMURUER-DOXZYTNZSA-N	491.386	3.228	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95846527	QHNDMYLSROUCIQ-SVMVAKDDSA-N	454.571	3.019	0	1	JGAF	
O=C(NC1CCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2CC1CC1	95879101	IREAIDCZFLFYLE-VGCGRUFVSA-N	451.611	3.238	0	1	JGAF	
C[C@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)c1ccccc1	95886009	GJTYTIMKVRFBBJ-DROZZWDISA-N	485.556	3.234	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3F)O[C@@H]1CO2	95892032	SRWGLQOEGQWKII-AVCGJXAMSA-N	498.555	3.054	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NCC1CC1	95900478	TUZKBHQBMODFEV-AYEZKCMBSA-N	451.523	3.241	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1	95900479	TUZKBHQBMODFEV-UYLMIGBBSA-N	451.523	3.241	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccc(F)c1	95901691	OPNBGVGHIKRRPP-PYTYSOFPSA-N	468.525	3.265	0	1	JGAF	
CC(C)(C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	100066023	QTLNSFMROWVHJU-KVCCDQMOSA-N	466.548	3.057	0	1	JGAF	
Cc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)C4CCCC4)c3)ccc12	144994643	STVUVRPBWJFLAW-QHCPKHFHSA-N	458.584	3.258	0	1	JGAF	
CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=N[C@@H](C)[C@@H](C)N3)[C@@H]2SC1	169290150	UAUCZSOMKAATEJ-MXBPETCHSA-N	476.602	3.203	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)[C@@H]1C[C@H]31	169294699	ZEABYCXQNJNAHU-DKYHJMRNSA-N	467.613	3.447	0	1	JGAF	
CC(=O)O[C@@H]1CC(=O)O[C@@H]2C[C@@H](CC/C(Cl)=C\C/C=C\1C)O[C@H]2[C@H](O)/C=C(\C)CC(=O)O	238747166	OAWOFENLLWPBEQ-VENZMTKKSA-N	470.946	3.412	0	1	JGAF	
COC[C@@H]1CCN(c2ncc(Cl)c(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)C1	261144561	NQRDTRHRMSOAQX-YRISNDGFSA-N	474.005	3.458	0	1	JGAF	
C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1	299876034	DYTVYVQUWZZJCP-ZFJSRUIDSA-N	475.545	3.171	0	1	JGAF	
COc1ccc(CCCC(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NC[C@@H](C)O)cc1OC	299887611	ZDTGLNUYFCGKRU-PTUXOGIPSA-N	490.641	3.090	0	1	JGAF	
O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1	586951637	SCFKKZXWZWLLDR-UHFFFAOYSA-N	491.411	3.265	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2ccc(OC)c(OC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587597291	XXZRLSXJONCHMM-GJZUVCINSA-N	478.453	3.399	0	1	JGAF	
CCCN1[C@H](C)Cc2ccccc2[C@]12CN(C(=O)c1ccccc1)[C@H](C(=O)OC)C[C@@H]2C(=O)OC	963221381	AHZNCUVSOVOUFG-UROUFQMDSA-N	478.589	3.415	0	1	JGAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]2(CN1CCN(C)CC1)c1ccc(Br)cc1	963605775	HGVOOKFELPTVEH-BXKMTCNYSA-N	474.443	3.492	0	1	JGAF	
N[C@@H]1CCN(CCCOc2ccc(-c3nc4ccc(OCCCN5CC[C@@H](N)C5)cc4o3)cc2)C1	1772579140	BIAMYZCEEUPXLJ-FGZHOGPDSA-N	479.625	3.099	0	1	JGAF	
COc1cc(OC)c([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1	1772643971	QUKOYTZXZFZYPT-JTHBVZDNSA-N	468.531	3.232	0	1	JGAF	
CC[C@H](C)CCCCCCC[C@H](O)CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O	2356430024	BMMGKKOOKSVEEE-TUFLPTIASA-N	486.650	3.479	0	1	JGAF	
CCC(C=CC(N)=O)=C[C@H](O)C[C@H](C)C[C@H](C)[C@@H]1C[C@H](O)[C@H](C)[C@]2(C[C@H](O)[C@@H](C)[C@H](C)O2)O1	2356853737	RIVSSIMOOASKNX-QLCKQZAZSA-N	467.647	3.066	0	1	JGAF	
CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@]12C	15935734	XVWUEGZUYMLQTB-QHYAIYAISA-N	454.454	3.304	0	3	JGAF	
Cc1ccc(Cn2cc(CN3[C@@H](C)COc4cc(Br)ccc4S3(=O)=O)nn2)cc1	96020673	IRSWRVKMKOUYCM-HNNXBMFYSA-N	477.384	3.369	0	3	JGAF	
CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)N[C@@H]4CCC[C@H](C)[C@@H]4C)C3)cc2C[C@H]1C	245245726	MWPIJFMACZFPTL-JDHLRREYSA-N	475.655	3.326	0	3	JGAF	
COc1ccc(OC)c(CCNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)c1	790983	KILBCIXNEMJZBF-LADGPHEKSA-N	496.608	3.033	0	1	JGAF	
CCOC(=O)C[C@@H]1COc2ccc(NC(=O)c3ccc(C(=N)N4CCOCC4)cc3)cc2C1	1546257	LKMZVCXVGWBLDI-QGZVFWFLSA-N	451.523	3.101	0	1	JGAF	
COc1ccc(C(=O)Nc2nc3c(s2)C[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]3CC(=O)O)cc1	5396145	GLUABKAHTRKPDU-FJPMOXAOSA-N	474.579	3.294	0	1	JGAF	biogenic
COc1cc2ncnc(N3CCN(C(=O)NCCc4ccc(Cl)cc4)CC3)c2cc1OC	13491507	RXHOYSVJBBFAPF-UHFFFAOYSA-N	455.946	3.375	0	1	JGAF	
O=C(N[C@H]1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc(Cl)c4)CC3)nc12	13539233	WTFRNKCJUFILJI-QHCPKHFHSA-N	479.028	3.363	0	1	JGAF	
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCC(=O)OC)c1)C(C)C	14967473	JUPOTOZFKVZQII-GBAJDQEWSA-N	480.646	3.083	0	1	JGAF	
COc1cc2c(cc1O)[C@H](c1cc(OC)c(O)c(OC)c1)[C@H](COC(C)=O)[C@H](COC(C)=O)C2	15270993	BIFQTLQVGXVHMQ-PDOGEWKWSA-N	474.506	3.170	0	1	JGAF	biogenic
COCCN1CC(=O)N2[C@@H](c3ccc(Br)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O	15954638	PMNCMCFUFDBIAD-KNQAVFIVSA-N	468.351	3.262	0	1	JGAF	biogenic
COCCOCOCc1cc(CCCCCOc2c(C)cc(-c3nnn(C)n3)cc2C)on1	26976781	FRCFJTBKJFRGPM-UHFFFAOYSA-N	459.547	3.411	0	1	JGAF	
c1cc(CNCCCN2CCOCC2)cc(-c2cc(NCCN3CCOCC3)c3ccccc3n2)c1	28641640	CDVMWQIQDIRKQZ-UHFFFAOYSA-N	489.664	3.458	0	1	JGAF	
O=C1CC/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)O1	33705463	NPQRWONBFBVDFV-OPHJHHOJSA-N	464.562	3.155	0	1	JGAF	
C#CCNC(=O)C[C@@H]1c2nc(NC(=O)c3cccc(F)c3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	43553579	ANITXSDEKDTION-KBARMUAMSA-N	499.608	3.090	0	1	JGAF	biogenic
O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1	49053673	AZQFELJGVWYYNI-UHFFFAOYSA-N	463.987	3.063	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CCC(F)(F)F)CC[C@@H](N[C@H]2CCOC[C@@H]2F)C1	66073735	VOTFTZKGSDZWFG-ICDDRNBOSA-N	477.543	3.052	0	1	JGAF	
CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)no2)CC1	68247152	MQTFYLWEEARRGE-UHFFFAOYSA-N	452.511	3.435	0	1	JGAF	
CC1(C)O[C@@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	71789441	KBDSLGBFQAGHBE-VCGKWTKUSA-N	470.518	3.137	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN([C@@H]2CCCc3ccccc32)C1)C1CCCCC1	73197933	HSPPIBVGDAZBBT-UGZNWAIPSA-N	454.659	3.318	0	1	JGAF	
O=C(N[C@H](COCc1ccccc1)C(=O)NCCCN1CCCC1)c1coc(-c2cccs2)n1	82086039	LZVILIIWCOHZRL-HXUWFJFHSA-N	482.606	3.320	0	1	JGAF	
COc1ccc(CNc2nc(N3CCN(C)CC3)nc3cc(OC)c(OC)cc23)cc1OC	82136464	VVAHVJWKPSKWOO-UHFFFAOYSA-N	453.543	3.028	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)C1CCC1)[C@@H](C)CO2	95688709	FTTNYZAODGCOSV-HOIFWPIMSA-N	459.587	3.168	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)Cc1cncnc1	95700919	NMRVLNAEBWXLOZ-DFIYOIEZSA-N	496.633	3.044	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2cccnc2)Oc2ncc(C3=CCCCC3)cc2C1=O	95708826	JGSOFAARFIQRDG-RNHFSVANSA-N	492.620	3.355	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)Cc1cncnc1	95728369	YULGXYJJTAAZHO-HOOSLVGPSA-N	479.556	3.030	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)C(=O)c1ccccn1	95729337	QSQREDHMYBQAMR-LLJLJFOGSA-N	492.551	3.275	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95867130	WAQQXPGJYYQJJP-YVHKJVDXSA-N	472.561	3.158	0	1	JGAF	
CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H]1C	95868218	YIYNHBKARVHKQG-BSRJHKFKSA-N	488.629	3.493	0	1	JGAF	
CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H]1C	95868255	YIYNHBKARVHKQG-IUKKYPGJSA-N	488.629	3.493	0	1	JGAF	
CN1CCN(c2cccc(Nc3nc4c(NCc5cccc(S(C)(=O)=O)c5)cccn4n3)c2)CC1	96169683	NXKWLLWNIDYYOB-UHFFFAOYSA-N	491.621	3.240	0	1	JGAF	
Cc1csc([C@](C)(O)c2nnc(NC[C@@H]3CN(Cc4c(F)cccc4F)C(=O)O3)s2)n1	103283538	CYBRTJWKDSMQDV-WYRIXSBYSA-N	467.523	3.270	0	1	JGAF	
CC(C)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccccn1	114684702	WZBXEGOCOAPVFH-INIZCTEOSA-N	453.890	3.070	0	1	JGAF	
COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1C)CCC2	143054223	UKZRPXOIDQDPGQ-UHFFFAOYSA-N	475.597	3.250	0	1	JGAF	
Cn1cc(-c2cc(C(=O)N3CC[C@H](CO)C3)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1	144833682	SIAYIOGQOIUJHM-PSLXWICFSA-N	457.452	3.320	0	1	JGAF	
C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1-n1ccnc1)c1ccc(NS(C)(=O)=O)c(F)c1	146070926	QEMHPLPIJMLQHS-GFCCVEGCSA-N	485.463	3.217	0	1	JGAF	
COc1nc(NCCn2cc(NC(=O)c3ncoc3-c3cccc(C)c3)cn2)nc(OC)c1C	201570291	XLXXNAXXXQZZJD-UHFFFAOYSA-N	463.498	3.327	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1CC[C@H](N)C[C@](C)(O)C1	209097572	CATWESQSWJEUNP-HIMNYSJASA-N	476.553	3.392	0	1	JGAF	
COc1ccc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c(F)c1	221390551	RGGCLQNTVGOKNT-RKVPGOIHSA-N	463.510	3.461	0	1	JGAF	
COc1cnc(C(=O)Nc2cc(C)c(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c(C)n1	223544854	RCIZZFCSNZBZDS-ORAYPTAESA-N	473.402	3.324	0	1	JGAF	
NC1=N[C@](c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)(C(F)F)[C@@H]2C[C@@H]2O1	226075284	KLDGVZBFMGQONH-VZSAFFHGSA-N	455.234	3.429	0	1	JGAF	
CC(C)Cn1c(=O)n(C)c(=O)c2nc(SCCCO)c(Cc3cccc4ccccc34)nc21	299835565	WJTCZYVJLGIBOP-UHFFFAOYSA-N	464.591	3.365	0	1	JGAF	
CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1	299876538	FWFSXIUVMIRCSL-NIDLKEISSA-N	465.550	3.313	0	1	JGAF	
CC(=O)N1CCN(c2ncc(C(=O)N[C@@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c(-c3ccc(C#N)cc3)n2)CC1	299877798	HXFAVNLGSJFHBG-ZHIIOGTKSA-N	486.620	3.484	0	1	JGAF	
CCN1N=C(C(=O)O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc3c(cc21)OCO3	587587220	LQOGWOCVTNDQGJ-NLFFAJNJSA-N	474.425	3.259	0	1	JGAF	
Cc1cccnc1[C@@]1(c2ccccc2C(F)(F)F)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963216384	CAYNUOFOUQHXNP-JXQFQVJHSA-N	481.478	3.182	0	1	JGAF	
Cc1cccc2c1[C@]1(CC2)NC(=O)c2c3c(c(O)c(=O)n21)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3	1772572414	ZFYXCOVZTTXQDH-AREMUKBSSA-N	493.922	3.244	0	1	JGAF	
FC1(F)CC[C@@H](N=c2nc(-c3cccc(C(F)(F)F)n3)[nH]c(=NC3CN(c4ccccn4)C3)[nH]2)C1	1857653644	ZBGLZSWJEQJJBZ-CYBMUJFWSA-N	492.456	3.092	0	1	JGAF	
COc1ccc(NC(=O)NC[C@@H]2O[C@@H](Cc3cc(-c4cccc(O)c4)on3)CC[C@H]2O)cc1	2356320006	ZEPGGOYPWOBIFG-XPNTWCBSSA-N	453.495	3.329	0	1	JGAF	
CC(=O)[C@](O)(C(C)C)[C@@H]1O[C@H](O)[C@@H]2[C@@H]1O[C@@H]1C=C3C4=C(CC[C@]35C[C@@]215)[C@]1(C)CC[C@H](O)C[C@@H]1CC4	2356708253	HZNJIGPIWMRGKV-BOJQLGASSA-N	484.633	3.431	0	1	JGAF	
Cc1ccc(C(=O)NCCN2C3=NC[C@H](C)N3C[C@H]2Cc2ccc(O)cc2)cc1Br	13545675	GXEQVDDKZOYKFG-QFBILLFUSA-N	471.399	3.180	0	3	JGAF	
COc1ccccc1N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C)c3c2OC(F)F)CC1	834171	RQOOBWINEATNIE-UHFFFAOYSA-N	477.439	3.312	0	1	JGAF	
O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2c3c(sc21)CCCC3)NCc1ccccc1	9937514	QEDIJMPGTRMRPB-UHFFFAOYSA-N	459.571	3.468	0	1	JGAF	
CN1CCN(c2nc(NCCCc3ccccc3)nc(N[C@@H]3CCc4ccc(O)cc4C3)n2)CC1	13492555	HZAGOCHLMUSDKE-HSZRJFAPSA-N	473.625	3.343	0	1	JGAF	
CSC(=O)Nc1cnc(-c2ccccc2)n(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1=O	13516091	DGDHHZWGWOAJTE-HNNXBMFYSA-N	470.473	3.077	0	1	JGAF	
Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2s1	22453394	YZXYDKIBYWKPNU-HXUWFJFHSA-N	468.623	3.218	0	1	JGAF	
CCn1c(N2CCN(C(=O)[C@@H]3C[C@@H]4c5cccc6[nH]c(Cl)c(c56)C[C@H]4N(C)C3)CC2)cccc1=O	29038700	YOSGAJFSIWFRCN-SFGWALBWSA-N	494.039	3.312	0	1	JGAF	
CN1CCC(C(=O)NCC(C)(C)CN(C2=NS(=O)(=O)c3cc(F)ccc32)c2ccccc2)CC1	64549615	QHMKADJCQCAOJE-UHFFFAOYSA-N	486.613	3.265	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)OCC(C)(C)N(C)C)cs2)c1	82085503	VQPYLVWCAJOJJJ-LJQANCHMSA-N	461.584	3.315	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2F)N(C(=O)CN(C)C(=O)c2ccccc2)C1	82198695	RJBGOGWJIPLIEL-GMAHTHKFSA-N	469.557	3.000	0	1	JGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CC(C)C	82235296	SMOYXERDYQBHRP-DNQXCXABSA-N	486.657	3.283	0	1	JGAF	
CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C	82236372	ZXHHUKLVQYEHKT-NLFFAJNJSA-N	494.636	3.410	0	1	JGAF	
COC(=O)c1ccc2c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n(C)c2c1	95559613	QAUZWOMJZGGYOW-QGZVFWFLSA-N	479.968	3.304	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95679667	JFPPLBDEZKVONP-SEPYTNNBSA-N	459.587	3.168	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CC3)CC[C@H]21	95891896	HZZVVALZAORVCS-QQKQFIJSSA-N	491.588	3.165	0	1	JGAF	
CN1CCN(c2cccc(Cc3nc4c(-c5ccccc5S(C)(=O)=O)cccn4n3)c2)CC1	96169593	NWEIMICHDCLGFR-UHFFFAOYSA-N	461.591	3.142	0	1	JGAF	
CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4ncc(-c5cn(C)cn5)cc4c32)CCO1	96907414	KNQKGLODDLNGTC-IRXDYDNUSA-N	459.510	3.469	0	1	JGAF	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1ccc(OCC(=O)N2CCC[C@@H](C)C2)cc1	103204482	SUCOXVPEAUWHQT-GYCJOSAFSA-N	470.566	3.295	0	1	JGAF	
CNc1nc(C)c(-c2nc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ncc2F)s1	103291573	JADZIABDRVBRMR-UHFFFAOYSA-N	478.575	3.162	0	1	JGAF	
CN1CCN(CCCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccc(F)cc2Cl)CC1	104187664	LFEKNILSLIRVKH-GGAORHGYSA-N	458.965	3.325	0	1	JGAF	
O=C(O)CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21	299833772	WLCDOJIUGVEMGH-SFYKDHMMSA-N	482.408	3.067	0	1	JGAF	
O=C(O)CCOc1cc(Cl)c(-c2nc(N3CCN(C(=O)C4CCCC4)CC3)no2)cc1F	299837572	RNKRXIVHRRCQAV-UHFFFAOYSA-N	466.897	3.221	0	1	JGAF	
COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(S(N)(=O)=O)cccc5[nH]4)[nH]c23)cc1	586953291	LEPOXSLTIRKFKA-UHFFFAOYSA-N	497.558	3.168	0	1	JGAF	
COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cnc5ncnn5c4C(F)F)[nH]c3c2)cc1	587128865	RWOUAPVVGVGPGW-UHFFFAOYSA-N	471.449	3.415	0	1	JGAF	
CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	587217050	ANBODVTWYKYSMS-GOSISDBHSA-N	488.566	3.300	0	1	JGAF	
COCCn1c(-n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)nc(=O)c2c(C)cc(C)nc21	587869766	OEJCAHUMIWVKIA-UHFFFAOYSA-N	474.443	3.330	0	1	JGAF	
N=c1ccc2cc(OCCOCCOCCOCCOc3ccc4[nH]c(=N)ccc4c3)ccc2[nH]1	1857600949	RXKGUVOSZZCMQN-UHFFFAOYSA-N	478.549	3.116	0	1	JGAF	
O=S(=O)(c1ccc2c(c1F)c(=Nc1cc(F)c(F)c(F)c1)[nH]n2C1CC1)N1CCC(O)CC1	1911579380	ZQHFADUZCFIJFV-UHFFFAOYSA-N	484.475	3.239	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@H]2C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@@]1(C)C2=O	2356567458	URWRDOZLVNFETF-CGLGIRCOSA-N	486.561	3.127	0	1	JGAF	
CN(C)CCCNC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1	3619922	KEJZKINWLDXIKJ-HXUWFJFHSA-N	481.778	3.368	0	3	JGAF	
COc1ccc([C@H]2C[C@H](C(F)(F)F)N3NC(C(=O)NCc4c(C)nn(C)c4C)=C(Cl)C3=N2)cc1	104009841	NPRAELSKIOHIIU-IAGOWNOFSA-N	496.921	3.407	0	3	JGAF	
CCO[C@H](Cc1ccc(OCCN2C(=O)COc3ccsc32)c(Br)c1)C(=O)O	12358226	KPLQXHIPZLZDMH-MRXNPFEDSA-N	470.341	3.347	0	1	JGAF	
O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2ccccc21	13526851	COCSQCRETSHJCO-UHFFFAOYSA-N	485.540	3.227	0	1	JGAF	
COC(=O)c1cc(OC)c2c(c1-c1c3c(c(OC)c(Br)c1C(=O)OC)OCO3)OCO2	13603408	YDXKUCOMTNYVTF-UHFFFAOYSA-N	497.250	3.164	0	1	JGAF	
COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(Cc4ccc5ncccc5c4)CC3)[C@@H]1CO2	26646273	APNJYYQXBHETAR-HFZDXXHNSA-N	474.561	3.181	0	1	JGAF	
C[C@H](C[C@@H](N)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1	29129994	KLUPWQNJJYFUHQ-FHJLPGHOSA-N	480.592	3.156	0	1	JGAF	
COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1cnn3ccccc13)CC2	68248115	QWIIJBNLKMJZDH-UHFFFAOYSA-N	464.913	3.063	0	1	JGAF	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1cccs1)C3	82196006	FSPQGDMEPRHQHX-UHFFFAOYSA-N	454.474	3.126	0	1	JGAF	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1cccc(OC)c1)C3	82196009	GVIYNPOYBCGMJE-UHFFFAOYSA-N	478.471	3.073	0	1	JGAF	
CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)CP(=O)(OCC)OCC	82199260	FLAJJCZNVKGXLU-UXHICEINSA-N	478.567	3.362	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2cccc(F)c2)[C@H](N2CCC2)CC3)c1	88261032	AWMOCMUPVJTTMP-DNQXCXABSA-N	468.598	3.385	0	1	JGAF	
CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@@H]4CNC[C@H]4C3)c2c1Cl	95592924	JUSGEGDXCGGFBM-RYUDHWBXSA-N	452.975	3.319	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(C)=O)CC31CN(Cc2ccc(Cl)cc2)C1	95796322	KRDDKDDFMRKMHZ-JOCHJYFZSA-N	453.970	3.489	0	1	JGAF	
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1)N1CCCCC1	95884984	CGUGVMTWEUWYIJ-YYGZZXRFSA-N	479.621	3.261	0	1	JGAF	
O=C(c1cc(N2CCNCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)N1CCNCC1	114592091	RJDVJGQUZZTXDM-UHFFFAOYSA-N	461.541	3.135	0	1	JGAF	
Cc1c(NC(=O)[C@@H]2C[C@H]2c2cc(F)c(F)c(F)c2)nnn1C	169686550	JPUKVOSOEAGKPI-QFIPXVFZSA-N	310.279	2.283	0	1	JGAF	
C[C@H](NC(=O)c1cnn(C)c1N)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1	169709556	CQMOPXNFBCNFKE-HTAPYJJXSA-N	476.581	3.335	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)[C@@H](O)c1ccc(Cl)cc1	195143287	BSAMHYVTBLABFF-VKGYTVAMSA-N	470.953	3.280	0	1	JGAF	
N#Cc1ccc2c(c1)C(=O)N[C@H](C(=O)NC1(C#N)CC1)Cc1ccc(c(Cl)c1)OC/C=C/CO2	205121314	COFICJUHEUQSGC-ZGTHZTNPSA-N	476.920	3.053	0	1	JGAF	
CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)CC1	205650668	GDMVHOGHBCWYNW-UHFFFAOYSA-N	450.934	3.143	0	1	JGAF	
CCn1nccc1[C@@]1(CC(=O)C(=O)OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587342538	OAQJKACRCGGTIW-XUZZJYLKSA-N	452.438	3.134	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1	587870121	WURYTBFYWROCHG-UHFFFAOYSA-N	495.483	3.109	0	1	JGAF	
O=C(O)CCCC1(CCCC(=O)O)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962930065	VUVPNPCUYONVSJ-FQEVSTJZSA-N	457.479	3.489	0	1	JGAF	
C[C@@H]1Oc2ccc([C@@]3(C)c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)cc2NC1=O	963138558	HYYWTHQDDYGDKI-LJKVFVBVSA-N	459.524	3.372	0	1	JGAF	
CC(C)n1nc([C@@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)cc1C1CC1	963685823	IRYBNQMMPGPWHZ-KYPHJKQUSA-N	488.588	3.463	0	1	JGAF	
Cc1ccc(Oc2cc3c(cc2NC(=O)C2CC2)NC(=O)[C@@H](CCC(=O)O)NC3=O)cc1C	1772573723	HPTJXPVEAXPEQX-QGZVFWFLSA-N	451.479	3.360	0	1	JGAF	
O=C(NCCc1cn[nH]c1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F	1772576870	XLDRYKLVYHCCSJ-ICSRJNTNSA-N	466.513	3.022	0	1	JGAF	
CN1Cc2c(C3=C[C@H]4CC[C@@H](C3)N4CC(=O)N3CC(O)C3)[nH]c3nccc(c23)-c2cc(F)ccc21	1772580032	IHQFQWDCUSTFDK-MSOLQXFVSA-N	473.552	3.142	0	1	JGAF	
CC(C)NC(=O)[C@@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CCN1	1772641442	HIDUIRUTORBDRX-FQEVSTJZSA-N	487.482	3.380	0	1	JGAF	
Cc1[nH]nc2c1CN(C1=Nc3c(C(N)=O)cccc3[C@H](NCc3c(F)cccc3C(F)(F)F)N1)C2	1857757524	WOVAFKFUVFDHBB-OAQYLSRUSA-N	487.461	3.370	0	1	JGAF	
Cn1cnnc1SCCc1nnc(SCC(=O)Nc2nc3ccc(F)cc3s2)o1	1857770870	DZEDXVGQOKYNHU-UHFFFAOYSA-N	451.534	3.013	0	1	JGAF	
CC[C@H](CC[C@H](O)C=C[C@@H]1[C@H](OC(C)=O)C[C@H](O)[C@@H]1CC=CCCCC(=O)OC)OC(C)=O	2356329401	DILYBEDJTMAIIY-KAGYXSEVSA-N	468.587	3.244	0	1	JGAF	
CC(=O)O[C@H]1[C@H](OC(C)=O)C2=C(C)C(=O)O[C@]2(O)CC(C)=CCC[C@@H](C)[C@H]2CC[C@@]1(C)O2	2356456674	MYOSOCZXLZVXDH-GUMPCHLCSA-N	450.528	3.116	0	1	JGAF	
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)c2coc(n2)[C@H](C)NC(=O)c2csc1n2	2356798574	SRBVEPMXRCSCCU-ZVXAKGHKSA-N	488.595	3.400	0	1	JGAF	
CC=C(CCO)C(=O)O[C@]1(C)CCC[C@H](C2=C[C](N)NC=C2)[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356830624	PMXASRJRJUTADL-KPGYKUMBSA-N	491.564	3.389	0	1	JGAF	
CCCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)O1	2356874564	YWZYQEKTLXCTBB-JBPLPALLSA-N	467.651	3.085	0	1	JGAF	
O=C(CN(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2	1376149	QRCVVEZLBALAJZ-UHFFFAOYSA-N	460.486	3.145	0	3	JGAF	
C[C@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C[C@H](C)N4C(=O)C3CC3)CC2)C1	9429338	BBRAAXAWGJAMBF-ROUUACIJSA-N	473.639	3.033	0	3	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCC(C)(C)CO	4296645	POINWLVTRMMJBC-GGAORHGYSA-N	456.539	3.329	0	1	JGAF	
CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21	4337263	GEXXLNKNVVCGEF-OALUTQOASA-N	495.642	3.121	0	1	JGAF	
CC(C)[C@@H](C(=O)N[C@H]1CCCC[C@@H]1C(=O)O)N(C)S(=O)(=O)c1cc(Cl)cc(Cl)c1	6199123	GATBHULWBRMIHA-ULQDDVLXSA-N	465.399	3.398	0	1	JGAF	
CCN(CC)S(=O)(=O)c1cc(OC)c(OC)cc1Cc1nnc(S)n1-c1ccccc1	29132637	BIQBHLNRSCKXGF-UHFFFAOYSA-N	462.597	3.195	0	1	JGAF	
CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cc(Cl)ccn4)ccc3N2C1	45384323	MKVYQJJVRWKGLQ-INIZCTEOSA-N	488.997	3.408	0	1	JGAF	
COc1cc2nc(NCCCCO)nc(NCc3cc(OC)c(OC)c(OC)c3)c2cc1OC	82130398	LIEVIHRFUUCUBN-UHFFFAOYSA-N	472.542	3.469	0	1	JGAF	
CNCc1cccc(Cc2cc(-c3oc4cc(O)cc(OCCO)c4c(=O)c3O)ccc2O)c1	85569435	QECUHXHFVXAXSZ-UHFFFAOYSA-N	463.486	3.258	0	1	JGAF	biogenic,in-vitro
CCCNC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]1C	95686893	AYLDANDZXGWMOU-IEGUWTFLSA-N	488.629	3.351	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95708568	NHDNOGXITBUFHL-PNLZDCPESA-N	478.586	3.130	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccccn1	95731752	HJKYHUWIGCJTPR-PMAPCBKXSA-N	464.566	3.036	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1	95899554	FAIWTSPIDBOGOL-GRTAZNFBSA-N	479.577	3.452	0	1	JGAF	
CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)cc2C(=O)O)c1	96917964	PXRZYSIZDOCBJT-UHFFFAOYSA-N	495.557	3.434	0	1	JGAF	
O=C(NC1=N[C@@H]2CCc3cc(O)ccc3[C@H]2C1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1	100846124	HVTBHVAKSYJRJK-GRJZNYKUSA-N	481.618	3.494	0	1	JGAF	
NC(=O)CN1CCC(CNc2cc(C(N)=O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)CC1	114592863	KXSWRDZXDKTSGC-UHFFFAOYSA-N	477.540	3.388	0	1	JGAF	
Cc1cc(COc2ccc(C(=O)NC[C@@H](C(=O)NO)N3CCCCC3)cc2)c2ccccc2n1	116372201	UKKMFRSGWXZXCZ-DEOSSOPVSA-N	462.550	3.212	0	1	JGAF	
CN1CCN(Cc2cccc(Nc3nc4cccc(-c5ccc(S(C)(=O)=O)cc5)n4n3)c2)CC1	148205348	QURPWASUUXHJBF-UHFFFAOYSA-N	476.606	3.291	0	1	JGAF	
CNc1nc(Nc2cc3c(cc2Cl)c(C(=O)N2CCNCC2)cn3C)ncc1C(F)(F)F	169704583	AZZINAZCKAUGNH-UHFFFAOYSA-N	467.883	3.471	0	1	JGAF	
CO[C@@H]1CN(Cc2cn(-c3ccnc(Nc4ccc5c(c4)c(Cl)c(C)n5C)n3)nc2C)C[C@@H]1O	169709026	SRTUGXIMQMBQQX-LEWJYISDSA-N	481.988	3.359	0	1	JGAF	
COc1c(Br)cc(/C=C\C(=O)NCCCNCCCCN)cc1Br	210731027	RQACVBWPNQWEEU-WAYWQWQTSA-N	463.214	3.068	0	1	JGAF	
CN(C)C1CCN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)CC1	224826236	ZHJMCXBMLNCYTQ-UHFFFAOYSA-N	455.559	3.247	0	1	JGAF	
COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(N4CCOCC4)c3)cc2[nH]1	226069946	GBDPQAFBWNXLFV-MHZLTWQESA-N	499.527	3.432	0	1	JGAF	
O=C(O)CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21	299832143	SBGQLPAJVNLQHT-MZLICYQSSA-N	496.435	3.457	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@@H](O)c2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1	299874698	BVAQVYQRKBZXNL-BJKRXLBYSA-N	484.593	3.342	0	1	JGAF	
CS(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(CC4(F)CCCC4)CC3)CC2)cn1	473105964	VEVDSFGPCXSSMQ-IYARVYRRSA-N	455.596	3.333	0	1	JGAF	
O=C(c1cccc(F)c1-c1ncccn1)N1[C@H]2CC[C@H]1[C@@H](N=c1[nH]ccn3c(C(F)(F)F)nnc13)C2	473179599	XLVPTGNWXBLBAH-RCBQFDQVSA-N	498.444	3.019	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)c(C)c(C)c3[nH]2)[C@H](C)O)cc1	586938215	OVQGWBNTZODFSU-SGTLLEGYSA-N	468.373	3.351	0	1	JGAF	
Nc1nc(O)c2nc([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2n1	587010908	OARHRYUUSCFKLW-UUCYGABNSA-N	493.949	3.271	0	1	JGAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCC(=O)N2CCOCC2)cc1	587598194	XCCYAIKLAZUKET-ZEQKJWHPSA-N	461.470	3.333	0	1	JGAF	
CCN1N=C(C(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3	587770415	QITUVPXEUWJFCD-CHNSCGDPSA-N	476.302	3.375	0	1	JGAF	
CS(=O)(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21	1772590310	FTGMNZSEIMJTJA-IRFCIJBXSA-N	474.454	3.025	0	1	JGAF	
CCc1nc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2c1c(C(F)(F)F)cn2CCCCO	1772645851	REQJCGVCRHWOTJ-YCRPNKLZSA-N	482.547	3.430	0	1	JGAF	
COc1ccc([C@]23Cc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@@H](C(=O)O)[C@@H]3c2ccccc2)cc1	2356646382	ZXOGYLJOWVWJHM-YPJUNTMLSA-N	476.525	3.253	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)CCc3ccccc3)N(C(=O)c3cnccn3)C2)c1	784906	JNKYCSAWPCYKAG-OLLUBJOZSA-N	488.588	3.423	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1N	788919	BMYQULYCFOFFMM-ZCYQVOJMSA-N	473.573	3.323	0	1	JGAF	
Oc1ccc2c3c1O[C@H]1c4ncc(Br)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314	1493849	ULFVJHBRVHYWSF-LMDOGRNLSA-N	455.352	3.249	0	1	JGAF	
O=C(NCCO)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccc(Oc2ccccc2)c1	4500213	NUAXRGXQMOFBKA-DQEYMECFSA-N	460.530	3.387	0	1	JGAF	
COc1cc2c(cc1O)[C@H](c1cc(OC)c(O)c(OC)c1)[C@@H](COC(C)=O)[C@H](COC(C)=O)C2	15271000	BIFQTLQVGXVHMQ-KDLAUNOPSA-N	474.506	3.170	0	1	JGAF	biogenic,in-vitro
COc1ccc(CCNC[C@@H](O)COc2ccc(-c3nc(Br)c[nH]3)cc2)cc1OC	26014603	PMSQBOXWSLBYFG-QGZVFWFLSA-N	476.371	3.428	0	1	JGAF	
CC(C)[C@H](C(=O)N[C@H](C(=O)O)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O	35805956	AGEVFDPCVCSAAH-ISCCLHIJSA-N	488.544	3.170	0	1	JGAF	biogenic
CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3nccn3C)c2)o1)C1CCCCC1	58590884	WDMHXNAXCIWRHN-JOCHJYFZSA-N	477.565	3.035	0	1	JGAF	
COc1cc([C@@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O[C@H]2CN)ccc1O	72175794	MIUAGTJDKDRILK-RDPSFJRHSA-N	479.441	3.131	0	1	JGAF	
CN1CCC[C@H]1COC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1	82086169	IJLNDAXYWGJJHI-AZUAARDMSA-N	469.563	3.356	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccccc1	95660940	YMKOFBFXUQXMFI-OSWQYVSFSA-N	465.594	3.387	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3C)cc2OC[C@H](C)N(C)C[C@@H]1C	95692134	VMCYUUKPCWGJCJ-SFYKDHMMSA-N	489.638	3.232	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccc(OC)cc3)O[C@@H]1CO2	95888550	AUHBJRGVMQXULN-JCTONOIOSA-N	495.576	3.131	0	1	JGAF	
C/C=C(\C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@H]2C[C@@H]2CC[C@@H](OC(=O)/C=C/[S@@](C)=O)[C@@H](C)[C@]21C	100784238	VIUDBOBKMBZVGZ-HYISXRDJSA-N	464.580	3.366	0	1	JGAF	endogenous,in-man
Cc1cccc(N2CCN(CCNC(=O)c3nc(C)n(-c4ccc5c(c4)OCO5)c3C)CC2)c1C	168307398	ASCMXYZEXRDQLG-UHFFFAOYSA-N	475.593	3.387	0	1	JGAF	
C[C@H]1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C(F)(F)F)n21	206651231	QNQFPYADHVFRKQ-LBPRGKRZSA-N	486.429	3.480	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/C(=O)O)(c2ccc3c(c2)NC(=O)CO3)N1	587799564	XYTPVECSXSVTOP-ISEVOPIISA-N	461.287	3.338	0	1	JGAF	
Cn1nccc1C(=O)Oc1cccc([C@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c1	962627544	GNUORVYUCKMFGS-PKOBYXMFSA-N	461.396	3.226	0	1	JGAF	
COc1ccc2c(c1)[C@]1(N[C@H](C(=O)O)Cc3cccc(F)c31)C(=O)[C@H](c1ccc(OC)c(OC)c1)O2	962909101	VZCFCKCVJDWAGT-KKCLFWLVSA-N	493.487	3.397	0	1	JGAF	
C[C@]1(c2c(F)ccc(F)c2F)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963688815	WIBMIDLYRUFQJG-ISJBWFOZSA-N	484.474	3.481	0	1	JGAF	
COC(=O)[C@@H]1[C@@H]2C(=O)[C@H](C)CC[C@]3(C)OC(=O)C(OC)=C(C(C)C)[C@@H]3CC=C(C)[C@H]2O[C@]1(C)O	2356322918	DHYUORJOPDCJCU-LMRQTZRVSA-N	478.582	3.323	0	1	JGAF	
CCN1[C@H]2O[C@H]3CC[C@@]2(C)[C@H]2C[C@@]4(O)[C@H]1[C@]32[C@@H]1C[C@H]2CC[C@@]4(O)[C@H]1[C@@H]2OC(=O)C=Cc1ccccc1	2356450952	OWNAHFPYWRUSLG-PVBXYYMMSA-N	491.628	3.369	0	1	JGAF	
CC(C)(C)CC(=O)N1CCC(c2nc3n(Cc4c(F)cccc4Cl)[nH]nc-3c(=O)n2)CC1	100489524	RRSGHHMMLKZQFF-UHFFFAOYSA-N	460.941	3.449	0	3	JGAF	
COc1cccc(CCNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)c1OC	788512	ZGCDKIFHKNIZAN-FGZHOGPDSA-N	478.545	3.456	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@H]1C(=O)NCCCN1CCCC1=O	4153477	AVXDKWSUOOYPGD-UKILVPOCSA-N	465.550	3.314	0	1	JGAF	
N=C(N)c1ccc2[nH]c(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4ccc(O)cc4)c3O)nc2c1	14957067	VWHRLIBRGCHQPR-MRXNPFEDSA-N	460.446	3.235	0	1	JGAF	
COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)CCCCCN	27084879	AZBMHHBAIYTBGT-AJHZIAPWSA-N	497.544	3.334	0	1	JGAF	
NC(=O)Nc1sc(-c2ccc(C(=O)N3CCCCC3)cc2)cc1C(=O)N[C@H]1CCCNC1	45484574	OJCFXBBBONFKSW-KRWDZBQOSA-N	455.584	3.014	0	1	JGAF	
CC(C)(CNC(=O)c1cnccn1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1	64560186	DUVMSDROOBQDDF-UHFFFAOYSA-N	467.526	3.027	0	1	JGAF	
Cc1cn2c(-c3cnn(CC(=O)N(C)C)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1	84633325	HWDIFDRAZONKOD-UHFFFAOYSA-N	479.614	3.175	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CC1)CC31CN(C(=O)Nc2cccc(F)c2)C1	95666585	MTHMQQOFPCJNDF-JOCHJYFZSA-N	492.551	3.397	0	1	JGAF	
CC(C)NC(=O)N[C@@H]1CC[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)O[C@H]1CO	95675505	MGIGDAYWWJNGIV-ZLNRFVROSA-N	455.555	3.101	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)C(=O)c1ccncc1	95701637	WODRPUOJJLEBDV-LLJLJFOGSA-N	492.551	3.275	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccccc1	95862369	YMKOFBFXUQXMFI-MHPIHPPYSA-N	465.594	3.387	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(OC)cc4)cc3C(=O)N2C)O1	95889417	UPADMYAUSIELRV-JCTONOIOSA-N	495.576	3.244	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@H]21	95892249	QPPZTCSJKCDANZ-HQRMLTQVSA-N	497.514	3.265	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NC3CCCCC3)O[C@@H]1CO2	95892389	YLBMIRYNDDAMJN-SYYKKAFVSA-N	472.586	3.048	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N3CCCCC3)O[C@@H]1CO2	95892634	YTFXFDJNYFPGTN-CZTZKLFOSA-N	457.571	3.208	0	1	JGAF	
CC(=O)N(C)Cc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1	144425484	HUPBXWSROPKOFE-OALUTQOASA-N	490.608	3.120	0	1	JGAF	
CCCSc1nc(N2C[C@H]3[C@@H](C2)[C@@H]3C(=O)O)ccc1C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2	169322473	NPIZLRSZUWIRLF-NBSPGZPHSA-N	471.623	3.020	0	1	JGAF	
COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCC[C@@]56CCOC6)cc4)C3)o2)cc1	169701431	NUQZUHNDONMIOE-MHZLTWQESA-N	490.560	3.404	0	1	JGAF	
CCOC(=O)[C@@H]1CCCN(Cc2cn([C@H]3CCCC[C@@H]3OC(=O)COc3ccccc3)nn2)C1	299813978	ACASHFYRPDRJGM-OIBXWCBGSA-N	470.570	3.159	0	1	JGAF	
CC(=O)c1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCC(=O)N(C)C)cc1	474607998	LEUFYXAUCMXMBY-QSHYMPABSA-N	475.655	3.011	0	1	JGAF	
COc1cc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1Cl	586936829	ODTMDLLTOQPTAI-CQSZACIVSA-N	492.406	3.333	0	1	JGAF	
O=C(c1ccc2nc(-c3nc(Br)sc3C3CC3)[nH]c2c1)N1CCN(CCO)CC1	587013322	UQZNQRJJLHXYQF-UHFFFAOYSA-N	476.400	3.076	0	1	JGAF	
Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5c(N)ncnc5[nH]4)c3n2)cnn1C	587130533	UDBAYUNOTPASAU-UHFFFAOYSA-N	450.457	3.252	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@H](c1c(N3CCN(C)CC3)nc3c(C)cccn3c1=O)CC2=O	587487927	ZCKZYCZHCVDILA-NRFANRHFSA-N	462.550	3.119	0	1	JGAF	
Cc1ccc2nc(N3CCOCC3)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(=O)n2c1	587588427	KPEVQVICIZFBGT-BWKNWUBXSA-N	485.496	3.248	0	1	JGAF	
COc1ccc(S(=O)(=O)NCCc2cccc3cc(F)ccc23)cc1N1CCN(C)CC1	653724735	HJBFZGXDSIAAFD-UHFFFAOYSA-N	457.571	3.260	0	1	JGAF	
CCOC(=O)C(=CNc1ccc([C@]2(C)NCCc3ccc(C(=O)N(C)C)cc32)cc1)C(=O)OCC	962921804	DYANMOMAZZYAHC-MHZLTWQESA-N	479.577	3.220	0	1	JGAF	
CC[C@@H]1C=C(C(=O)N[C@]2(C(=O)O)C[C@@H]2CC)[C@@H]2CC[C@]3(N[C@H](C(=O)O)Cc4ccc(O)c(C)c43)[C@@H]2C1	963492875	TVFDSPXAKKGPRM-FLFJAGQFSA-N	496.604	3.247	0	1	JGAF	
CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cccc(OC(F)(F)F)c4)C3)n2)c1	1772598192	IQWCLLRWNNFJCY-UHFFFAOYSA-N	460.416	3.141	0	1	JGAF	
COc1cc(Cn2cc(CNC(=O)c3cn4c(n3)sc3cc(OC)ccc34)nn2)cc(OC)c1	1772625124	WGHVSYKVOFVRAR-UHFFFAOYSA-N	478.534	3.145	0	1	JGAF	
O=C1C(=O)N(CCN2CCN(NCc3ccc(Cl)cc3Cl)CC2)c2ccc(Cl)cc21	1772633525	RWTAFUNYOQBYMC-UHFFFAOYSA-N	467.784	3.499	0	1	JGAF	
O=C(N=c1[nH][nH]c2cc(-c3cccc(CNS(=O)(=O)CCC(F)(F)F)c3)ccc12)C1CC1	1857548209	NTOMZGNNDKIPEH-UHFFFAOYSA-N	466.485	3.372	0	1	JGAF	
CC(=O)O[C@H]1[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](O)CC[C@@H](C)[C@]13OC2(C)C	2356582220	XPNFKKAWUVTMHW-UCDXMAIESA-N	474.550	3.050	0	1	JGAF	
CC(=CCC[C@H](O)CCCC1=CC(=O)N(CC(=O)O)C1)CCC[C@H](C)C[C@]1(O)C=C(C)C(=O)O1	2356794224	LBJKMRXSDVCSGR-NDIWIEOSSA-N	477.598	3.486	0	1	JGAF	
CCCNC(=O)N1CCN2C(=O)c3cc(-c4cc(Cl)ccc4OC)ccc3NC(=O)[C@@H]2C1	4236016	BBMRSOCLGQOUOZ-IBGZPJMESA-N	456.930	3.214	0	1	JGAF	biogenic
O=C(Nc1cccnc1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12	32086641	VHVJCIVGCRITFC-UHFFFAOYSA-N	499.502	3.122	0	1	JGAF	
CN(C)c1ccc(Nc2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1	40423307	FJHIWTMAONNZST-UHFFFAOYSA-N	451.556	3.338	0	1	JGAF	
CC1(C)O[C@H]2[C@@H](CC(=O)NCCc3c[nH]c4ccccc34)O[C@@H](CNCc3ccccc3)[C@H]2O1	49113671	QTQJZLSUROYVQY-MFYWSIJSSA-N	463.578	3.294	0	1	JGAF	
CCCCN1C(=O)[C@@H](CC(=O)O)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2	53244169	PQDGHEFJNAQBCC-HSZRJFAPSA-N	479.577	3.415	0	1	JGAF	
CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](OCc3ccc(-c4nc5ccc(F)cc5s4)cc3)[C@H]2O1	73278835	NSXCVBLXSACOFG-QKYBYQKWSA-N	461.511	3.217	0	1	JGAF	
CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95599535	DGSOXKKLHVIDDH-ZSTWQFLISA-N	492.661	3.231	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccn2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O	95714185	FRNUUBVOTSLYJL-YDIMBITNSA-N	499.633	3.190	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)Cc1cncnc1	95728360	YULGXYJJTAAZHO-LLJLJFOGSA-N	479.556	3.030	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(Cl)c2)O1)NCc1cccc(F)c1	95885150	NKUSKURMHWVQDD-XQUALCHDSA-N	476.976	3.295	0	1	JGAF	
CC(C)[C@@H](NC(=O)[C@@H]1CC[C@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1	96272210	WIHIXSCKSFSENF-QHCFZIRBSA-N	451.007	3.088	0	1	JGAF	
O=C(N[C@H](Cc1ccc(O)cc1)C(=O)O)c1cc2[nH]c(-c3ccco3)c(C3CCCCC3)c(=O)n2n1	101868184	ODEOIBMAOSEIJT-LJQANCHMSA-N	490.516	3.462	0	1	JGAF	
C[C@@H](CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	118924720	CPKBPCHJXMSTOE-XSSAKHEISA-N	452.676	3.353	0	1	JGAF	
CC[C@@H](C)[C@H]1C=C[C@H]2[C@H](O)[C@H](OC(=O)/C=C(\C)CC(=O)O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO	140578830	PRBYUWKAOZFGIV-RMIUVHOZSA-N	450.572	3.142	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3cc(F)cc(F)c3F)sc2N)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1	216887794	SCADKGSQUJNFSO-SCRDCRAPSA-N	484.479	3.312	0	1	JGAF	
CN(c1ccc([S@@](C)=O)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc([S@](C)=O)cc2)c1	220625096	UFMFHWBBOLOOCV-IOWSJCHKSA-N	490.628	3.239	0	1	JGAF	
O=C([C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CC[C@H](O)C1	225139726	LQIBJJFNGPQCHH-AAEUAGOBSA-N	467.576	3.036	0	1	JGAF	
Cn1cncc1C(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1	299831191	IDTSKQRYDIJVQJ-UONOGXRCSA-N	452.469	3.185	0	1	JGAF	
COc1cc(N)c(I)cc1-c1nc2ccc(OCCN(C)C)cc2[nH]1	587179217	RZWFJTGYWPEVEM-UHFFFAOYSA-N	452.296	3.366	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1cc(SCC(=O)O)ccc12	587847218	STZIWXMPGLYPIO-AYLIAGHASA-N	451.317	3.495	0	1	JGAF	
CCOC(=O)N1CCN([C@H](C)[C@@]2(c3cccs3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)CC1	963226089	DHZVPLSPZSNROB-SUEVOUGKSA-N	494.617	3.301	0	1	JGAF	
COc1ccc(Cl)c2c1CCN[C@H]2c1c(N2CCSCC2)nc2c(C)cccn2c1=O	963257989	MWTIRBIFAVBBRW-HXUWFJFHSA-N	456.999	3.453	0	1	JGAF	
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC[C@@H]3CCC[C@@H](C(F)(F)F)C3)C[C@H]3C[C@H]32)c2cnccc12	1772603901	CWOOZDSAXNDAHB-RTYCURFASA-N	491.514	3.108	0	1	JGAF	
CCN(CC)c1ccc2cc(C(=O)NC[C@@](O)(Cn3ccnc3)c3ccc(F)cc3F)c(=O)oc2c1	1857595006	AMBTYCRGILFXLR-AREMUKBSSA-N	496.514	3.432	0	1	JGAF	
Cn1nc(C(F)(F)F)cc1CC(=O)Nc1ccc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)cc1	1857605054	QLMNJGWNDOUHEK-UHFFFAOYSA-N	455.444	3.255	0	1	JGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C(=O)[C@H]3O[C@@H](C)[C@@H]5CC(=O)[C@@H]4[C@]35C)C2)O[C@H](C)[C@H]1O	2356551253	WOLJVUSLKTUJMB-RXGAVWOCSA-N	488.621	3.217	0	1	JGAF	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(NN/C=C3\C=Nc4ccccc43)=NC2=O)cc1	100491884	DKZKNCQNXBFTCF-LLLGYDHXSA-N	463.519	3.041	0	3	JGAF	
COc1ccc(CC(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN(C)CCc3ccccn3)C2)cc1	12480744	DAVFDQZFMUIGLF-VXKWHMMOSA-N	453.583	3.137	0	1	JGAF	biogenic
C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1Cl)C(F)(F)F	13808757	RANQSIYIJYBQSV-QGZVFWFLSA-N	468.856	3.252	0	1	JGAF	
CCCCc1ccc(CNS(C)(=O)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	27745651	GAGINRGEOSSTNI-UHFFFAOYSA-N	492.605	3.136	0	1	JGAF	
CC(C)[C@@H](N)C(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1	29481250	ZRPNQUMHHCJZJS-IBOXJLQUSA-N	467.906	3.335	0	1	JGAF	
O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)C[C@H](c1ccccc1)c1ccccn1	58583790	JAJKTVWESQDZDB-GGAORHGYSA-N	490.512	3.486	0	1	JGAF	
C[C@@H]1C[C@@H](N(C)C(=O)CC(C)(C)C)CN(c2cc(-c3ccc4c(N)[nH]nc4c3)nc(N)n2)C1	71316969	PCTRICLZSMFSET-GDBMZVCRSA-N	450.591	3.294	0	1	JGAF	
CC(=O)NCCN(C)c1cccc(OCCCCOc2cccc(N(C)CCNC(C)=O)c2)c1	72113388	CMUDCZPLZLQTPX-UHFFFAOYSA-N	470.614	3.069	0	1	JGAF	
O=C(N[C@H](COCc1ccccc1)C(=O)N1CCCCC1)c1coc(-c2ccc3c(c2)OCO3)n1	82086005	JXXKPRLKVVGWHL-OAQYLSRUSA-N	477.517	3.398	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(OC(F)(F)F)cc4)c3)nc2n(CC)c1=O	88247888	JCXQLVRUQRPYFN-UHFFFAOYSA-N	486.454	3.130	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1cccnc1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95680900	GTRLPHVRYZBYKU-IXFSTUDKSA-N	482.581	3.077	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)Cc1cccnc1	95708827	JGSOFAARFIQRDG-WZOHSFFVSA-N	492.620	3.355	0	1	JGAF	
COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1	95899556	IIKGLJNRUWVACF-ZHRNDHIYSA-N	480.561	3.135	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5ccccc5F)C[C@@H]3N4)cc2)cc1	100108749	CDWHBYURKNRNSH-FVRPBGSPSA-N	479.577	3.323	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)[C@H](O)c1ccc(Cl)cc1	100406010	BSAMHYVTBLABFF-DAVBRLECSA-N	470.953	3.280	0	1	JGAF	
CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)c(OCC(=O)O)c3)C[C@@H]2C)cc1	115250043	OFRDHMOHMSLPMJ-INIZCTEOSA-N	482.986	3.490	0	1	JGAF	
Cn1ccc(-c2csc([C@H]3CCN(C(=O)OC4[C@H]5CC6C[C@H]4CC(C(N)=O)(C6)C5)C3)n2)cc1=O	169063212	WPUOCPSOEGKRSJ-ZPGLAMDTSA-N	482.606	3.115	0	1	JGAF	
CNC1=NC(=O)[C@H]([C@H](C)c2cn(C(=O)OCC(C)(C)N3CCOCC3)c3ccccc23)S1	169320526	KRWIBQZUPLCLCL-BEFAXECRSA-N	458.584	3.058	0	1	JGAF	
C[C@@H](CCC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O	169621739	RZONGASFCUAARL-DZTNUGOESA-N	466.659	3.446	0	1	JGAF	
C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1	206686050	VFUXKCUHUHFKCF-FQEVSTJZSA-N	464.950	3.440	0	1	JGAF	
COc1cc2c(N)nc(N3CCN(C(=O)c4cc5cc(F)ccc5[nH]4)C[C@@H]3C)nc2c(F)c1OC	210847382	YDXSXTXCFPQYMF-LBPRGKRZSA-N	482.491	3.340	0	1	JGAF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5OC(=O)CC=CC5=C(C)[C@H]4CC[C@]23C)C1	238769846	IPKOELXELPUFEK-OTUIKDRCSA-N	486.605	3.270	0	1	JGAF	
CC(C)[C@@](O)([C@H](C)O)[C@@H]1C=C([C@H]2[C@H](O)C[C@H]3C4=CC[C@H]5C[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)C(=O)O1	255197730	BCQKZVCGNCPRHW-FALXEMSZSA-N	486.649	3.437	0	1	JGAF	
COc1cncc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c12	586943377	UDEYKIJNHFRRDK-UHFFFAOYSA-N	490.177	3.013	0	1	JGAF	
CCN1C(=O)C[C@@H](c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)[C@@H]1c1ccccc1Cl	587061947	PWQCRQHCWOFDAF-DVECYGJZSA-N	496.011	3.044	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587607185	GMTHVHPTLBSUNU-SQJMNOBHSA-N	462.410	3.110	0	1	JGAF	
CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1	653726448	LSCCJMMALWILLE-UHFFFAOYSA-N	485.566	3.301	0	1	JGAF	
CN1C(=O)S/C(=C\c2cc(OCc3cn(-c4ccncc4)nn3)c(O)cc2Br)C1=O	1857546149	DNJQJPDPLOLCEN-IDUWFGFVSA-N	488.323	3.376	0	1	JGAF	
C[C@@H]1C(=O)O[C@H](c2cc(O)cc(O)c2)[C@H](C)[C@H](Nc2ccccc2O)[C@H](C)C(=O)[C@@H](C)[C@@H]1O	2356506792	PUFJWNRDGMBDGV-MDWCBGKSSA-N	457.523	3.356	0	1	JGAF	
CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@]12C	61959786	MFDUAYMXNZHZDI-FKRYTKDZSA-N	466.490	3.174	0	3	JGAF	
CC[C@@H](NC(=O)c1ccc(C(=N)N2CCCC2)cc1F)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1	579186	KOTOSSVNNARDKB-OAQYLSRUSA-N	488.604	3.495	0	1	JGAF	
O=C(NCCCc1nc2nc(N(CCO)Cc3ccccc3)ccc2[nH]c1=O)OCc1ccccc1	3955288	FTXMNFGTTGBUTC-UHFFFAOYSA-N	487.560	3.176	0	1	JGAF	
CCCN(C)C(=O)CN1C[C@H](c2ccc3c(c2)OCC3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1	13760912	BHWBLIBWKKBWQB-SDUSCBPUSA-N	452.551	3.340	0	1	JGAF	
COc1ccccc1CCN(C(=O)c1ccc(CN[C@H]2CCCC[C@@H]2O)cc1)[C@@H]1CCNC1	28823665	OAYYCYGDISNPPY-DSITVLBTSA-N	451.611	3.135	0	1	JGAF	
CN1CCN([C@H](C(=O)NCc2ccccc2)c2ccc(C(=O)Nc3ccccc3N)cc2)CC1	28976576	CPTCPJWETDOBEL-VWLOTQADSA-N	457.578	3.126	0	1	JGAF	
Cc1ccc(CNc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(S(N)(=O)=O)cc2)CC3)cc1	38383006	ZECBLAQIWADQID-UHFFFAOYSA-N	487.585	3.305	0	1	JGAF	
COc1cc(-c2nc(NCCNC(C)=O)ncc2C(=O)N[C@H]2CCCC[C@H]2C)cc(OC)c1OC	82143553	IPLLSZSCYKHWMY-BEFAXECRSA-N	485.585	3.026	0	1	JGAF	
CCCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	82197201	QWBZXEYWWFDAIF-RPBOFIJWSA-N	495.620	3.448	0	1	JGAF	
NC(=O)[C@@H]1CCCN(c2ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c(-c3ccco3)n2)C1	82216498	IUYCFCOKWCTELW-OAHLLOKOSA-N	473.455	3.387	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)[C@H]1CCCN1C	95678945	PIMBJQHAALXIRA-ZVMNANPCSA-N	493.648	3.264	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CCC1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95679270	GGELQNATMVVRDT-IEGUWTFLSA-N	488.629	3.351	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1)C[C@H](C)[C@H](OC)CN(C)C2=O	95689102	RZEAXGTWPWCQSI-ZYLNGJIFSA-N	483.609	3.278	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C	95689570	DJUMVAZPGRPTOB-GCKMJXCFSA-N	460.600	3.108	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@H]1CN(C)Cc1ccc(F)cc1	95700547	NIPHEDWMGMRCQW-RHGYRFJNSA-N	479.556	3.030	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95731599	OSFPASGWEYOZJM-JLHGSKIFSA-N	472.561	3.159	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccc2c(c1)OCO2)CC31CCN(C)CC1	95864746	WERODGWWYAGYGS-QFIPXVFZSA-N	463.578	3.428	0	1	JGAF	
CCC(=O)N1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCc2ccccc2C1	95879498	PLSBIYAQAFFUMB-FRRISVFZSA-N	497.595	3.000	0	1	JGAF	
C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3cc(C(C)(C)C)nn3C)n[nH]c2C1(C)C	114180873	VFKBBSVLBHZILL-HOTGVXAUSA-N	482.633	3.032	0	1	JGAF	
CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NCC(=O)O)c(OC)cc2[C@H](c2ccccc2)N1	147769287	XINIUFPBMDNRFW-UKILVPOCSA-N	488.606	3.315	0	1	JGAF	
CC(=O)O[C@@]12C=C(C)[C@H]([C@@H](C)C1)[C@@H]1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)[C@@H]12	169292586	DWFZNIQAXOOQFI-RGNPAKENSA-N	497.611	3.247	0	1	JGAF	
CCc1ccc(C(=O)C(=O)N2[C@@H]3CCC[C@@H]2[C@@H]2c4c(cc(OC)cc4OC)CCN2C3=O)cc1	169353573	VFIYIAGXMXFOIY-PQNGQFLHSA-N	462.546	3.338	0	1	JGAF	
Cn1cc(-c2cc3c(-c4ccc(Br)c(N5CCC[C@H](N)C5)n4)n[nH]c3cn2)cn1	205256563	GFRXZJASIHLAME-ZDUSSCGKSA-N	453.348	3.110	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCO[C@H](C)C4)ncc3Cl)C2)cc1	261191026	ZCXGBWHZZJHXRE-GQIGUUNPSA-N	459.978	3.210	0	1	JGAF	
O=C(Nc1cc(C(F)(F)F)on1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cn2)CC1	299861918	IVUOJBCRJUWXKJ-UHFFFAOYSA-N	451.327	3.487	0	1	JGAF	
COC(=O)c1ccc2oc(SCC3=C[C@]4(CC(=O)c5cc(C)cc(N)c5O4)C(=O)CO3)nc2c1	587408046	DLKAOPKIHMJXMU-DEOSSOPVSA-N	480.498	3.485	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)c1c(N)ccc(N)c1C(=O)c1c(N)ccc(N)c12	587746272	LVGIGXPNRPRLSS-SECBINFHSA-N	482.357	3.288	0	1	JGAF	
COC(=O)CC(CC(=O)OC)(C(C)=O)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587808998	PPOJMCQXTCPSGJ-NSPYISDASA-N	458.324	3.039	0	1	JGAF	
CCOC(=O)C(=O)C[C@]1(CC)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1	963411630	CLBPAQUYZMCWCV-RXFWQSSRSA-N	462.502	3.447	0	1	JGAF	
N[C@@H]1CCCN([C@H]2Cc3ccccc3[C@@H]2Oc2ccc(S(N)(=O)=O)c(Cl)c2Cl)C1	1772642472	VMQDETVTKJYMDX-AFBRZQFHSA-N	456.395	3.109	0	1	JGAF	
CCN(CC)CCN(C)[C@@H](c1ccnc2ccccc12)c1nnnn1-c1ccc2c(c1)OCCO2	95600907	ZZEDVBAJEWLMBC-VWLOTQADSA-N	473.581	3.345	0	3	JGAF	
CN(C)c1ccc(C(=O)N2CCN3C(=O)c4cc(-c5ccccc5F)ccc4NC(=O)[C@H]3C2)cc1	3841759	FVIFICOOZZBWPG-XMMPIXPASA-N	472.520	3.478	0	1	JGAF	biogenic
COc1cc([C@@H]2Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3O[C@@H]2CO)ccc1O	14693268	OJUFMXZXXZASBJ-GGAORHGYSA-N	464.426	3.459	0	1	JGAF	biogenic
CN[C@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4c(c5c6cc(O)ccc6n2c5c31)C(=O)NC4	14714953	UPPUMEGQYZFQMH-AXICBBAZSA-N	468.513	3.406	0	1	JGAF	biogenic
Nc1cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c2cc1N1CCN(c2ccccn2)CC1	28463822	WKFDRUIGWVQKCJ-UHFFFAOYSA-N	459.481	3.132	0	1	JGAF	
CCCN(c1cc2cc(c1)C(=O)N[C@@H](C)CCc1cccc(c1)C[C@@](C)(N)COC2)S(C)(=O)=O	28949993	VRIHLHHQRFZTNO-AFMDSPMNSA-N	487.666	3.404	0	1	JGAF	
COc1ccc(-c2nc3cnc(NCc4cccc(C(F)(F)F)c4)nc3n(CCC(N)=O)c2=O)cc1	40972324	ABVYZOVFOYTGAU-UHFFFAOYSA-N	498.465	3.368	0	1	JGAF	
CN(CCCc1ccccc1)C(=O)[C@H]1CNCC(=O)N1c1ccc(COC(=O)c2ccccc2)cc1	73199300	DEOWQMQSEBTPJW-AREMUKBSSA-N	485.584	3.440	0	1	JGAF	
CC(=O)O[C@H](CCC[C@H](C)O)C[C@@H](OC(C)=O)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1	85596826	KFLGDGMPVREPSY-QRJOEMBSSA-N	491.625	3.434	0	1	JGAF	biogenic,in-vitro
O=C1O[C@](Cc2ccc(O)cc2)(C(=O)OCCc2ccc(O)cc2)C(c2ccc(O)cc2)=C1O	85853972	RIYLMXUFHGEKAY-SANMLTNESA-N	462.454	3.397	0	1	JGAF	
COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)CC2CC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1	95726199	OPHIOIJWEUOCTC-MHPIHPPYSA-N	488.650	3.473	0	1	JGAF	
COCC(=O)N1CCC2(CC1)CN(Cc1cccc(F)c1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	95865466	RQDRQMPNEAALTD-DEOSSOPVSA-N	495.595	3.382	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)Cc2ccccc2OC)C1	104543361	PIWXYUUXLUFLOE-VXKWHMMOSA-N	484.593	3.358	0	1	JGAF	
C[C@H](CO)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	118925018	DNMOMLRFWQIHJP-YHKJMRFISA-N	452.676	3.353	0	1	JGAF	
CN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(-c4nccs4)no3)n2)CC1	141474683	SJLMKASXSKYPSG-UHFFFAOYSA-N	478.586	3.296	0	1	JGAF	
C[C@H](Oc1ccc(N2CCC3(CCC(O)(CN4CCCC4=O)CC3)C2=O)cn1)C(F)(F)F	169701642	BZVIQGOMSOMKSC-VUZGARFFSA-N	455.477	3.062	0	1	JGAF	
Cc1ccc(C(=O)OC2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1C	202165475	IJQLLGLMXGXLRU-VWLOTQADSA-N	470.520	3.382	0	1	JGAF	
CS(=O)(=O)NC(=O)c1cnc(OCC23CC4(F)CC(F)(CC(F)(C4)C2)C3)c(Cl)c1	216249779	KBMFIGBNJLYPGZ-UHFFFAOYSA-N	452.882	3.296	0	1	JGAF	
Cc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@@H](F)CO3)c(N)s2)c1	216888564	ZYRAWKOKVWWJBK-LZWOXQAQSA-N	462.526	3.343	0	1	JGAF	
COc1ccc(COc2ccc(Cn3cnc4cc(N5CCOCC5)cnc43)cc2OC)cn1	473215514	VOJMTTDUYUMNNZ-UHFFFAOYSA-N	461.522	3.307	0	1	JGAF	
O=C(c1ccc2[nH]c(-c3ccc(-c4ccc(Cl)cc4)nc3O)nc2c1)N1CCN(CCO)CC1	587075349	BVMMDLZPLIPVDZ-UHFFFAOYSA-N	477.952	3.401	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2S(=O)(=O)N2CCOCC2)N1	587842692	WNVVUNWLRXHZAQ-RBZFPXEDSA-N	469.376	3.233	0	1	JGAF	
COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)CC5(C)COC5)cc4)C3)o2)cc1	653720278	QPXDFWVAPQNHHH-UHFFFAOYSA-N	478.549	3.117	0	1	JGAF	
N[C@H]1CCN(CCCOc2ccc3nc(-c4ccc(OCCCN5CC[C@@H](N)C5)cc4)oc3c2)C1	1772579142	BIAMYZCEEUPXLJ-YADHBBJMSA-N	479.625	3.099	0	1	JGAF	
CN1Cc2c(C3=CCN(CC(=O)N(C)C4CC(O)C4)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21	1772584206	YFPPHYORWWDDQJ-UHFFFAOYSA-N	475.568	3.390	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1cc(C(F)F)on1	1857535382	IZPZDGYLTYVQCO-UHFFFAOYSA-N	454.437	3.437	0	1	JGAF	
C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@H](O)[C@@H]4[C@H](CC[C@]3(C)[C@H](O)[C@H]2[C@H]1OC(=O)C=Cc1ccccc1)C4(C)C	2356548984	MUWUPVKLPASBSZ-YMILOQKHSA-N	482.617	3.382	0	1	JGAF	
COC(=O)CCCCCCCCOC(=O)C=C(C)C[C@@H]1OC[C@H](CC=C[C@H](C)[C@H](C)O)[C@H](O)[C@H]1O	2356651506	PVGLGATUBMQZCZ-JJAANBCZSA-N	498.657	3.470	0	1	JGAF	
CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C(F)(F)F)cc1)N[C@]21CCCN(Cc2ccc(F)cc2)C1=O	61921198	JCIKUOLCMAKBPK-DBYOASNMSA-N	489.469	3.281	0	3	JGAF	
Cc1ccc(CN2CCC[C@]3(N[C@H](c4ccc(C(F)(F)F)cc4)[C@@H]4C(=O)N(C)C(=O)[C@@H]43)C2=O)cc1	61921200	NXKHHFXSGCARNP-QTDDQOEGSA-N	485.506	3.451	0	3	JGAF	
COc1ccc([C@@H]2C[C@H](C(F)(F)F)N3NC(C(=O)NCc4cn(C)nc4C)=C(Cl)C3=N2)cc1	104009965	BNSPLEYAQFCJKF-JKSUJKDBSA-N	482.894	3.098	0	3	JGAF	
CCc1ccccc1NC(=O)[C@@H](CCSC)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	16042686	XKTBFECTGPHMMU-SLYNCCJLSA-N	468.623	3.300	0	1	JGAF	biogenic
C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1	29213183	ZUEGJMCYNMSGIZ-INIZCTEOSA-N	461.994	3.358	0	1	JGAF	
N=C(N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H]1CCc2ccccc21	29391446	SEFXLRXUTBGZIN-RPBOFIJWSA-N	483.616	3.370	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccc(Cl)cc1	35902913	QEXRBLBPEYFLTC-XQBPLPMBSA-N	468.937	3.429	0	1	JGAF	
CCOC(=O)c1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2cc(F)sc2n1	45374495	VZLIKBKLWFPXCY-UHFFFAOYSA-N	478.933	3.388	0	1	JGAF	
CCOc1cc(Cl)c(Cc2ncc(-c3cccs3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	71295625	SKCQQTVRKQJWBU-JLMLEOCNSA-N	498.022	3.029	0	1	JGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1[C@H](C)CC	82166530	SSTGUABSHIHMJV-YGOYIFOWSA-N	486.657	3.057	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)CN(C)C(=O)c2ccccc2)C1	82219385	OCXQDMQBXPCHAM-GPXOXTDOSA-N	477.605	3.349	0	1	JGAF	
CCNC(=O)CC[C@@H](CO)N(C)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1	84757207	GMNVCBCXIRKAHE-CTNGQTDRSA-N	469.626	3.059	0	1	JGAF	
O=C1COC2(CCN(S(=O)(=O)c3ccc(-c4ccc5cnccc5c4)cc3)CC2)CN1C1CC1	95558288	VHEFCIONPXNYGE-UHFFFAOYSA-N	477.586	3.446	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2OC[C@@H](C)NC[C@@H]1C	95568925	SLXXNDOTBOUXJA-PXAQALGRSA-N	484.553	3.153	0	1	JGAF	
CC(C)NC[C@@H](O)COc1ccc(C2=Cc3ccc(OC[C@H](O)CNC(C)C)cc3OC2)cc1	95601203	CCWILEJQTIZJRW-DNQXCXABSA-N	470.610	3.095	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CCOCC1)CC31CN(Cc2nccs2)C1	95662179	QXKOWBVDLONRKX-QFIPXVFZSA-N	482.650	3.173	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CCC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95679276	GGELQNATMVVRDT-PNCHPQGNSA-N	488.629	3.351	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@@H](C)CN[C@H](C)CO3)cc1	95688204	VAGKRVUOVMPLBC-MFEFFIJZSA-N	455.555	3.041	0	1	JGAF	
CNC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC2CC2)n(-c2ncccc2Cl)n1	103175321	IGLIEQFREXVBRD-UHFFFAOYSA-N	487.347	3.387	0	1	JGAF	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC(=O)[C@@]5(O)C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2	137809621	XRTVQZVQFIZUBV-FAQDWLRGSA-N	462.627	3.059	0	1	JGAF	
COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC[C@@]6(CCOC6)C5)cc4)C3)o2)cc1	169701419	HLSYKQQXQCWJFC-HHHXNRCGSA-N	490.560	3.261	0	1	JGAF	
C[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1cccc2ccccc12	205048238	KUSMLLAJLSJLKF-LPXFMOJISA-N	454.494	3.205	0	1	JGAF	
CCN1CCN(CCCCCNc2nc(N3CCCC3)nc3cc(OC)c(OC)cc23)CC1	299827527	KQZFDABHZWYMET-UHFFFAOYSA-N	456.635	3.467	0	1	JGAF	
COc1cc(Nc2ncc(F)c(=NCC3CC(C)(C)N(C)C(C)(C)C3)[nH]2)cc(-n2nnnc2C)c1	473136096	WZHYKOZXHPTUKY-UHFFFAOYSA-N	483.596	3.385	0	1	JGAF	
COc1cc2c3c(c1)O[C@]1(C(=O)[C@@H](c4ccc(O)c(OC)c4)Oc4cc(OC)cc(O)c41)[C@@H](C2)C3=O	587451885	BZYRNMJIMBGXIE-XMILDSSWSA-N	490.464	3.469	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(N3CCOCC3)nc3ccccn3c2=O)N1	587791374	LNSWESYMQLEBQB-ZUOKHONESA-N	473.346	3.056	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1	587839508	HLHCXJSFAWPWLX-XCLFUZPHSA-N	469.376	3.233	0	1	JGAF	
COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@H](CNC(=O)NCc4ccccc4)O3)no2)cc1	2356765529	YJCAFALJGUHJEV-FIXSFTCYSA-N	451.523	3.301	0	1	JGAF	
COCCC[C@@H]1Oc2cc(CCCO)c(OC)cc2[C@H](O)[C@@H]1[C@H]1COc2ccc(OC)cc2[C@@H]1O	2356769411	DDVUMQRREVTSTA-LVLYNKQKSA-N	488.577	3.208	0	1	JGAF	
CC[C@@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	4205378	LBYFVQUGAFGHDS-ZTNFWEORSA-N	462.930	3.345	0	1	JGAF	
CNC[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1	13604305	ZEYTZKVCOZMUKL-KRWDZBQOSA-N	454.530	3.172	0	1	JGAF	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC3CCN(C)CC3)c3ccccc32)c2ccccc12	13974599	QZDCJSLBKRIGNF-QFIPXVFZSA-N	479.602	3.351	0	1	JGAF	
O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccc(F)cc4F)ccc3NC(=O)[C@@H]2C1)c1cccnc1	20467421	QNDGUEWZIBJILC-JTSKRJEESA-N	462.456	3.382	0	1	JGAF	biogenic
CN1C(=O)Cc2cn(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)Nc4ncccc43)c3cccc1c23	38270050	ZGXXRWFKEBLBBN-NDEPHWFRSA-N	477.524	3.183	0	1	JGAF	
CC[C@H](NC)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N(c3ccccc3)c3ccccc3)N2C1=O	40380762	MIWHOUGMEANWCH-ZJZGAYNASA-N	462.594	3.378	0	1	JGAF	in-vivo
Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(O)C(CF)CF)c(F)c2)n1	45374615	KCYRENAMDIHNMV-UHFFFAOYSA-N	473.818	3.079	0	1	JGAF	
Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCOCC3)c(C)nn2-c2ccccc2)cc1	73163893	QYEMDTRCNOFDPK-UHFFFAOYSA-N	454.552	3.199	0	1	JGAF	
Cc1ccccc1-c1nc(C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(N)=O)co1	82072493	XYJPXRLMFIASJO-FQEVSTJZSA-N	464.522	3.330	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cncnc1)[C@H](C)CO2	95688741	LZTQTXILMDYHIK-IECBHUPTSA-N	498.628	3.014	0	1	JGAF	
O=C(N[C@H]1c2ccccc2C[C@H]1O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1	95784419	BSWHNMIYOVFRIG-RLXGTLHVSA-N	491.540	3.071	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccnc1	95900583	OBJFROVCRIKTIC-RXDHMRHRSA-N	494.592	3.237	0	1	JGAF	
CC1(C)O[C@H]2OC(=O)C=C[C@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	96068569	ZYPFSBYGJYBBBK-FSWMVREFSA-N	468.502	3.261	0	1	JGAF	in-man
CC(=O)c1ccc(N2[C@@H]3CC[C@@H]2CC(NC(=O)c2ccc(C(N)=O)c(NCC4CC4)c2)C3)nc1	103026241	ZNWSHAARCSNOAN-NHCUHLMSSA-N	461.566	3.135	0	1	JGAF	
CN1CCN(CC(=O)OCc2ccc(C[C@@H](SCCc3ccc(F)cc3)C(=O)O)cc2)CC1	114962990	UEMBYQGWCHULKT-HSZRJFAPSA-N	474.598	3.088	0	1	JGAF	
O=C(Nc1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nn12)N1C[C@@H]2CC[C@H](C1)N2	118235094	BTHIMTVFWHCJFD-JTDSTZFVSA-N	453.497	3.317	0	1	JGAF	
COC(=O)[C@]1(Cc2ccccc2)CCc2cnc3c(-c4ccc(S(C)(=O)=O)cc4)cnn3c21	299827309	GDSWJWALOTUCAM-VWLOTQADSA-N	461.543	3.400	0	1	JGAF	
O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2ccc(O[C@H]3CCOC3)cc2C1	299855079	DAQXVZHMMCPNML-BJKOFHAPSA-N	450.535	3.157	0	1	JGAF	
COc1cc2c3c(c1)O[C@](c1cc(Cl)ccc1OC)([C@@H]1CCCN(C=O)C1=O)[C@@H](C2)C3=O	587422395	YVKOCVQGDBOAEM-YLNUKYHNSA-N	455.894	3.395	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)CCN3CCOCC3)c(=O)c3ccccc23)cc1OCC	587669183	JGEZFZXVQBPHQK-UHFFFAOYSA-N	451.523	3.223	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(CCC(=O)O)c1cc(F)ccc12	587735948	VTRYOZILTYRZEW-FVINQWEUSA-N	451.267	3.326	0	1	JGAF	
COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OCC(N)=O	587746855	IKRLLRBBSBXKLT-OVWNDWIMSA-N	453.308	3.093	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(CC(C)(C)CC(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587956402	ZPARJLHCZZMJTM-UHFFFAOYSA-N	497.577	3.205	0	1	JGAF	
CC(=O)O[C@@H](C[C@@H](O)C(C)(C)O)/C(C)=C/COc1ccc(CCNC(=O)c2ccccc2)cc1	685935977	JUYRJOFZJVQKKJ-OYNCTQFESA-N	469.578	3.438	0	1	JGAF	biogenic,in-vitro
COCCN1C(=O)[C@]2(N[C@H](C)Cc3c(OC)ccc(OC)c32)c2cc(Br)ccc21	963637578	SVDPZXPKHBBQOJ-DMZKTXOQSA-N	461.356	3.237	0	1	JGAF	
COc1ccc(Cc2nc(=O)c3c(C)nc([C@@H](CCC(=O)c4ccccc4)[C@H](C)O)n3[nH]2)cc1OC	1772589066	WZHZQMICTSHGDO-PXNSSMCTSA-N	490.560	3.462	0	1	JGAF	
C[C@@H]1COCCN1c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)c1	1772615835	HHTBUAGQVXSDPQ-WAIKUNEKSA-N	450.514	3.158	0	1	JGAF	
N[C@H]1CN(c2ccc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cc[nH]n2)C[C@@H]1O	1772648210	WJJBFLJOSVQWDJ-LPHOPBHVSA-N	463.872	3.005	0	1	JGAF	
C[C@@H](C(=O)NCCCO)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1	1772658018	NIRZSJIOERAQMI-SFGWALBWSA-N	475.536	3.375	0	1	JGAF	
O=C(O)CNC(=O)c1c(O)c2ccc(Cl)cc2n(Cc2ccc(C(F)(F)F)cc2)c1=O	1857606714	SZZIZAQWONFYCI-UHFFFAOYSA-N	454.788	3.242	0	1	JGAF	
Cc1coc(CNCCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)n1	1857610322	PPDDTEIFHVUBBP-UHFFFAOYSA-N	454.581	3.480	0	1	JGAF	
COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(COCC5(C)COC5)cc4)C3)o2)cc1	1857614964	AJVKQKBRGKNUCM-UHFFFAOYSA-N	465.506	3.202	0	1	JGAF	
CC(=O)[C@H]1CC[C@@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3cccnc3)[C@]12C	2356517472	LGUCVWJGAXRCTH-WCMQTLLZSA-N	471.594	3.056	0	1	JGAF	
COc1ccc(Cn2[nH]nc3c(=O)nc(C4CCN(C(=O)c5ccccc5Cl)CC4)nc2-3)cc1	104206387	QIMPLTSZMNTGAI-UHFFFAOYSA-N	478.940	3.196	0	3	JGAF	
COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)C2)c1	8598563	WDGDHKZNEVPUEB-QGZVFWFLSA-N	487.578	3.018	0	1	JGAF	
O=C1CCc2cc(S(=O)(=O)N[C@H](C(=O)NCc3ccc(F)cc3)c3ccccc3)ccc2N1	9610598	MSLWJXTYAJIUFD-QHCPKHFHSA-N	467.522	3.046	0	1	JGAF	
N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)c2ccccc2)cc1	28086603	HTTLBENFCMFRIM-UHFFFAOYSA-N	454.596	3.233	0	1	JGAF	
CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C	36066159	SZMCUJANOZVTMD-QADJHYCYSA-N	495.620	3.135	0	1	JGAF	
CS(=O)(=O)c1ccc(-n2ccc(OC3CCN(C(=O)Oc4ccccc4)CC3)cc2=O)cc1	59069422	UEWNKJSDOXBAMN-UHFFFAOYSA-N	468.531	3.283	0	1	JGAF	
Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCN(C)CC3)c(Cl)c2)n1	72122829	IUNPJGYYFGSTCM-UHFFFAOYSA-N	450.934	3.212	0	1	JGAF	
CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5S(C)(=O)=O)n4n3)cc2)CC1	72178794	XJZVMOPZMCVBIZ-UHFFFAOYSA-N	462.579	3.295	0	1	JGAF	
O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1csc(Nc2ccccc2)n1	82075539	JEEOARNPPXNMIX-WOJBJXKFSA-N	477.590	3.013	0	1	JGAF	
O=C1C(=O)N(c2ccccc2I)CCN1Cc1ccc(F)cc1Cl	95565062	RZQBEVUTHNVGQO-UHFFFAOYSA-N	458.658	3.459	0	1	JGAF	
CC(C)NC(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)O[C@H]1CO	95675504	MGIGDAYWWJNGIV-ZRBLBEILSA-N	455.555	3.101	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)c2ccc(F)cc2)C[C@@H]1C	95693490	OZIBRDAYFOJMNO-WOGXIUBCSA-N	485.556	3.431	0	1	JGAF	
CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2C(=O)Nc1ccccc1	95879860	UYJNWHYAEOLBEC-VGCGRUFVSA-N	486.572	3.237	0	1	JGAF	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN[C@@H]2CCCN(C)C2)c1	96903455	UJFPOLDMZYFOSF-QGZVFWFLSA-N	465.019	3.178	0	1	JGAF	
CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)C1(C)CCCCC1)[C@H]1[C@@H](C[C@H]3C)C1(C)C	103148827	VGNZVGQPQQCWRG-WMGOWQMCSA-N	472.622	3.337	0	1	JGAF	
O=C(Nc1ccc(S(=O)(=O)c2cnn(CC(F)(F)F)c2)cc1)[C@@H]1C[C@H]1c1cccnc1	103241069	WJDUGCAJMVTESF-ZWKOTPCHSA-N	450.442	3.415	0	1	JGAF	
O=C(O)CCCCCCCOc1ccc(NC(=O)[C@H]2C(=O)N[C@@H](Cc3ccc(O)cc3)C2=O)cc1	169717324	KURYDYHBAXJYPT-GMAHTHKFSA-N	482.533	3.061	0	1	JGAF	
N#Cc1nc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)n1	221183735	XHEQEOBIFRPENG-INIZCTEOSA-N	456.384	3.402	0	1	JGAF	
C[C@H]1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)C[C@@H](C)N1	221289050	MDXKUBVNBVFUOJ-CALCHBBNSA-N	460.586	3.159	0	1	JGAF	
Cc1ccc(C)c2[nH]c([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12	586935743	MVTDDHDSMLKCGV-SFHVURJKSA-N	465.579	3.294	0	1	JGAF	
COC(=O)C1CCN(C(=O)C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)CC1	587346639	SGHFVJFPFBVKRV-WIOPSUGQSA-N	455.482	3.451	0	1	JGAF	
COC(=O)[C@H]1CC[C@@]2(CN1C(=O)OCc1ccccc1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587438934	RYQZJJQBILOJAJ-RRQZXNHTSA-N	451.475	3.156	0	1	JGAF	
COC(=O)[C@H]1C[C@]2(CN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587584673	ADJDOJAYQXXSSY-VLVQHTJOSA-N	455.463	3.275	0	1	JGAF	
CN1CCN(S(=O)(=O)c2ccc(-n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)cc2)CC1	587661208	LOOJFTZUTINOSP-UHFFFAOYSA-N	478.549	3.128	0	1	JGAF	
Cc1ccc2nc(N3CCOCC3)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1	587792009	NZFKOIFMWGSMFV-LHSJRXKWSA-N	487.373	3.365	0	1	JGAF	
Cc1noc(COc2cc3c(cc2[C@H]2N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c42)OCO3)n1	962992502	KUGSJWXFPDCKDH-ZUOKHONESA-N	479.823	3.306	0	1	JGAF	
CC1(C)O[C@@H](C(=O)Nc2nc3ccccc3s2)[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)O1	1772622635	NKZDPQLYBIGQNV-NHCUHLMSSA-N	480.590	3.099	0	1	JGAF	
CC(=O)N1CCC[C@@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)C1	1772623121	QHUSIRBZAPARGD-AUSIDOKSSA-N	477.540	3.054	0	1	JGAF	
CN(C(=O)c1ccc(O)cc1O)c1ccc(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1	1772649944	HKVUZVUBTURXMH-UHFFFAOYSA-N	489.528	3.469	0	1	JGAF	
CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCC[C@H](NC(=O)OC(C)(C)C)C4)ccc1c23	1857748964	YDYQTLHKZZJSKI-HNNXBMFYSA-N	459.568	3.498	0	1	JGAF	
CCOC(=O)c1ccc(N2CCN(c3nc(N)c4nc(-c5ccco5)sc4n3)CC2)cc1	1911579523	KRHWODOVQMCRFB-UHFFFAOYSA-N	450.524	3.432	0	1	JGAF	
CC(C)NC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3cccs3)[C@H](O)CC[C@H]2[C@@]1(C)CO	2356304468	KKDKJQYAUGRYHR-RHEDTODXSA-N	466.644	3.443	0	1	JGAF	
N[C@H](CS[C@H](C=CC=CC=CCC=CCCCCCO)[C@H](O)CCCC(=O)O)C(=O)O	2356305732	BJRMBXPQAMDCMG-NJDAHSKKSA-N	455.617	3.284	0	1	JGAF	
C[C@@H](CCC[C@@](C)(O)CO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356557699	XZDHXPDYLPEFQI-QZQHXRSISA-N	452.676	3.498	0	1	JGAF	
C[C@@H](CCC[C@@H](C)CO)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356570587	OVRQFVWSTBRXSY-YZMVZHGZSA-N	452.676	3.498	0	1	JGAF	
CC(=O)N1CCC(N[C@@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@]32CCC(=O)NCc2cccnc2)CC1	2356837551	LKTAUTNEYUIYOU-RQDZCNCFSA-N	484.685	3.415	0	1	JGAF	
COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(C(C)=O)cc3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12	36386493	BZYSEHZNUAKZQG-ANAFOTAVSA-N	460.530	3.240	0	3	JGAF	
Cc1ccc(Cn2[nH]nc3c(=O)nc([C@@H]4CCCN(C(=O)Nc5ccc(F)cc5)C4)nc2-3)cc1	103958129	UIEDBIXYDMYKEG-QGZVFWFLSA-N	461.501	3.374	0	3	JGAF	
COc1ccccc1[C@@H]1CN2C(=O)CN(C[C@@H]3CCCO3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21	2133186	GNTXKSMHXKOEDF-QXFFETOOSA-N	459.546	3.387	0	1	JGAF	biogenic
O=C(O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)Cc1ccccc1	3806106	IWAXDMYAVCCIQY-DEOSSOPVSA-N	474.623	3.351	0	1	JGAF	
O=C(O)C[C@@H](NC(=O)CCNC(=O)c1ccc(NC(=O)NCc2ccccc2)o1)C1CCCCC1	13441588	DTRLPZZQCWYGDS-LJQANCHMSA-N	484.553	3.261	0	1	JGAF	
Cn1nnnc1-c1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1	13443551	NBCZORXSDNGHOO-UHFFFAOYSA-N	451.550	3.483	0	1	JGAF	
CCN(Cc1ccc(S(=O)(=O)N2CCNCC2)cc1)c1ccc2c3c(cccc13)C(=O)N2	13450078	WMRFGDPYELNHRJ-UHFFFAOYSA-N	450.564	3.026	0	1	JGAF	
CN1C(=O)[C@@H](NC(=O)CCc2ccccc2Cl)N=C(c2ccc(C(N)=O)cc2)c2ccccc21	13486998	TXOOXAXWLGHJJE-VWLOTQADSA-N	474.948	3.328	0	1	JGAF	
CCN1CCC[C@@H]1CNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccs1	20114164	UNMWYILJYRYZNK-KBJGYGKASA-N	457.596	3.276	0	1	JGAF	
CC(C)CNC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1	27096210	SEANAGCTCGCPQM-DNQXCXABSA-N	495.620	3.396	0	1	JGAF	
Cc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)Cn2c(=O)c(C)nc3ccccc32)c1	45365215	MQVJYOYJHJYYIV-QHCPKHFHSA-N	454.530	3.380	0	1	JGAF	
CN1CCC[C@H](C(=O)NCC(C)(C)CN(C2=NS(=O)(=O)c3cc(F)ccc32)c2ccccc2)C1	64549617	XEBXSDWAVPUIKA-SFHVURJKSA-N	486.613	3.265	0	1	JGAF	
NC(=O)C1(c2cccc(C(=O)O)c2)CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1	64746686	WNFAQVLTRONMFD-UHFFFAOYSA-N	497.417	3.177	0	1	JGAF	in-vitro
CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)NCC1CCCCC1	82070964	WJYZVNIWJMTLNA-LJQANCHMSA-N	474.652	3.432	0	1	JGAF	
CCCCNC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)Cc1ccccc1OC	82214049	UIIBOHWFOZKQGB-GOTSBHOMSA-N	454.567	3.349	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2ccncc2)C[C@H]1C	95689264	BIISFJSDUGYLNA-NXMSCROESA-N	454.571	3.046	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)C1CCC1	95701256	OORKZMYQCAZRNE-PNCHPQGNSA-N	476.639	3.281	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95711721	HLWQBWVHAFMNAR-ZPXOVLSXSA-N	490.597	3.400	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95714049	IKVULUNCDIOLOS-QKORQZMCSA-N	486.634	3.189	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccc(F)cc1)CC31CCN(C)CC1	95796528	PDOHSESDNKZOHO-QFIPXVFZSA-N	451.542	3.479	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC1=O	95826572	OWJOIEFDHRCHNY-HYFFOGBASA-N	499.574	3.458	0	1	JGAF	
C=CCONC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1	117724803	MWAIDDVHWDBQIW-XMMPIXPASA-N	495.539	3.078	0	1	JGAF	
COCCOc1cnc2c(Nc3ccc(F)c([C@]4(C(F)F)COCC(N)=N4)c3)nccc2c1	145369132	VPJLMCOWNDPWKS-QFIPXVFZSA-N	461.444	3.386	0	1	JGAF	
OC[C@@H](O)Cc1cn(C[C@H](O)CO)c2ccc(-c3ccc(Oc4ccc(F)cc4)cc3)cc12	146653308	RVRGUVSFCNWACK-VXKWHMMOSA-N	451.494	3.489	0	1	JGAF	
CCOC(=O)C1(Cc2ccc(Br)cc2)CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1	207282497	FHILMZDTYLGGMQ-UHFFFAOYSA-N	498.443	3.376	0	1	JGAF	
COc1cnc(C(=O)Nc2cc(C)c(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)cn1	223530640	LYSVSZDZWGUCLE-SCLBCKFNSA-N	459.375	3.016	0	1	JGAF	
CO[C@@H]1COC(=O)CC=C[C@H](C)[C@@H](OC)COC(=O)[C@H](Cc2ccccc2)NC(=O)CC=C[C@H]1C	254003308	WBLGUPWFEQAHGH-BMRYZAIJSA-N	487.593	3.009	0	1	JGAF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc([C@@H](N)N=O)cc5[nH]4)nc3n2)cn1	587128266	KABNAOOYKHOICT-FQEVSTJZSA-N	466.456	3.331	0	1	JGAF	
CC(C)(C)OC(=O)NC1(c2nc3cc(I)cnc3[nH]2)CCC(O)CC1	587237799	XXCGHCNWCPKDAH-UHFFFAOYSA-N	458.300	3.217	0	1	JGAF	
C[C@]1(c2c[nH]c(C(=O)N3CCC[C@H](CO)C3)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587589135	NRRNFHHRKHCMCN-ISSICYQNSA-N	462.502	3.442	0	1	JGAF	
COC(=O)[C@@H]1[C@@H]([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)C1(F)F	963469116	JXGAEYLYYDSNOT-CGBFIWBNSA-N	454.429	3.415	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1CC(=O)Nc1ccc(C(C)(C)O)nc1	1857542735	FLDHAJIZQCMCNL-UHFFFAOYSA-N	472.549	3.134	0	1	JGAF	
Cc1nc(=N)[nH]cc1[C@H](C)Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O	1857585892	NXKANGCWOZRTAT-DSGHGPTJSA-N	465.329	3.472	0	1	JGAF	
CCO[C@@]12C[C@H]3[C@@H](CC[C@H]4[C@]5(C(=O)OC)CCC[C@@]34[C@H](OC)O[C@@H]5OC)[C@@H](C)C1=CC(=O)O2	1857743413	DWKJKUNLLVLOGB-ZNBDGFOKSA-N	464.555	3.190	0	1	JGAF	
COc1ccc(CNC(=O)[C@H]2CCC[C@@H](NC(=O)Nc3ccccc3)CN(C)C(=O)C2)cc1	2356299037	SMNFCUIKUPNWGW-PZJWPPBQSA-N	452.555	3.150	0	1	JGAF	
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C=C[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C	2356815301	CPTGMLIRCHKJMU-UPFWXROJSA-N	495.682	3.382	0	1	JGAF	
COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4ccccc4)C(=O)N23)cc1	15936628	KHHNGQSVXXIGOQ-QIRMHMFVSA-N	461.518	3.377	0	3	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCN1CCOCC1	770493	IPWOVAPPCKMLJX-GMAHTHKFSA-N	475.948	3.418	0	1	JGAF	
COc1ccc(CN[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1	776664	DTFIJIUKXBRGHY-VXKWHMMOSA-N	451.567	3.486	0	1	JGAF	
COc1cc2c(cc1OC)CN(C(=O)CCN1CCC(Oc3ccc4c(c3)OCO4)CC1)CC2	2008253	GVUJUZYSYMELSN-UHFFFAOYSA-N	468.550	3.251	0	1	JGAF	
COC[C@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	3827195	XUQRUYTUUXRETK-KLHDSHLOSA-N	451.690	3.404	0	1	JGAF	
O=C(NC1CCCC1)[C@@H](c1ccc(O)cc1)N(C[C@@H]1CCCO1)C(=O)[C@@H]1COc2ccccc2O1	12467088	VEBVMASZCZIREK-GVXSCFBNSA-N	480.561	3.340	0	1	JGAF	
COc1cccc(/C=C2\C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)c1	13652304	QZWCPFULJFGPRT-TWPTZKKVSA-N	459.542	3.228	0	1	JGAF	
Cc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)C(C)C)cc1C	13762591	MCHKHUNESRIYCD-ZCNNSNEGSA-N	497.558	3.321	0	1	JGAF	
N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)c2c1	13835124	XYFITZMYNTXESY-UHFFFAOYSA-N	465.510	3.087	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)[C@@H](O)c1ccc(Cl)cc1	14980518	BSAMHYVTBLABFF-CSGUBPAMSA-N	470.953	3.280	0	1	JGAF	
CCN(CC)C(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1	27094010	CWALJOVPZNASNJ-BJKOFHAPSA-N	495.620	3.493	0	1	JGAF	
COc1cccc2c1CC[C@H]1CN(CCn3c(O)nc4c(sc5ncc(Cl)nc54)c3=O)C[C@@H]21	29341921	HEMYMELEKVSREK-SWLSCSKDSA-N	483.981	3.431	0	1	JGAF	
N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	40393523	SOVBJXFPXJYIDK-DQEYMECFSA-N	474.557	3.308	0	1	JGAF	
CN(C)CCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82080996	QCSMNIVRVZIQOA-FQEVSTJZSA-N	479.533	3.296	0	1	JGAF	
COc1cc2nc(N3CCN(C(=O)c4ccoc4)CC3)nc(NCCCOC(C)C)c2cc1OC	82118299	JPSXARXTEAWNJP-UHFFFAOYSA-N	483.569	3.429	0	1	JGAF	
CN(C)CCC[C@@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1	95582375	RVLXAFFPKAXSFU-HXUWFJFHSA-N	470.021	3.108	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C	95679594	QLLXIIGSIJZOMW-BSRJHKFKSA-N	488.629	3.349	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)Cc1ccccn1	95699700	LGBKPTDNIBKABS-JXQFQVJHSA-N	450.583	3.396	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C)O3)cc1	95853473	SUNAOXUOVNSLFK-RHGYRFJNSA-N	484.597	3.050	0	1	JGAF	
CCC(=O)N1[C@H](C(=O)Nc2nccs2)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21	95879679	PQWOGEBWPLKEPI-VIZPIZJOSA-N	490.585	3.014	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(Cl)cc2)O1)NCc1cccc(F)c1	95886494	KQYUNFJNSHJWKC-NAVOZUGXSA-N	476.976	3.295	0	1	JGAF	
Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)C[C@@H]5C[C@H]6CC[C@@H]5C6)CC4)c(F)c3)C(=O)O2)nn1	96903543	MLKCEMFAEYMVSN-IIZPIQPGSA-N	496.587	3.226	0	1	JGAF	
N#Cc1ccc2c(c1)CN(C(=O)Nc1ccc(C(=O)N3CCN(c4ccccn4)CC3)cc1)C2	167570419	NYQRROBZTZBLSS-UHFFFAOYSA-N	452.518	3.463	0	1	JGAF	
C[C@@H](N1CCc2nc(-c3cccnc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	169343656	AUFDOFNRABDELO-IQMFZBJNSA-N	468.533	3.409	0	1	JGAF	
CO[C@H]1C[C@H](C)[C@@H]2C[C@H]3OC(=O)C=C4[C@](C)([C@@H]5OC(=O)C=C5C)C[C@@H](OC)[C@H]([C@@]2(C)C1=O)[C@]43C	169643921	RWPIDXGOUJMDBB-ZWLRUXHGSA-N	472.578	3.408	0	1	JGAF	
Cc1cc2nc(O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCN(Cc2cccnc2)CC1	261099964	GDAPFXCKDAYCLG-UHFFFAOYSA-N	486.576	3.303	0	1	JGAF	
O=C1C(=O)N(C[C@@H](CO)NCCCNc2ccnc3cc(Cl)ccc23)c2ccc(F)cc21	299826391	HCQQNGHCGCVRJQ-INIZCTEOSA-N	456.905	3.009	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)[C@@H](O)c2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1	299874699	BVAQVYQRKBZXNL-RQNMURNCSA-N	484.593	3.342	0	1	JGAF	
CC(=O)c1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@@H](O)[C@H]43)CC2)cc1	504340288	KSGJBVQUBIUZTG-OGLDXTRZSA-N	452.595	3.296	0	1	JGAF	biogenic
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc(C(=O)O)c(F)cc3[nH]2)cc1	586932967	HLMJSDYKEPWHHS-UHFFFAOYSA-N	496.476	3.144	0	1	JGAF	
CC(C)Oc1ccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1	586935121	FUFQCKFIWYKLHM-SFHVURJKSA-N	486.015	3.458	0	1	JGAF	
C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(-n4cnnn4)cc3[nH]2)C[C@@H](C)O1	586969582	MZJVSHOTRUEXJB-HUUCEWRRSA-N	473.566	3.388	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2S(=O)(=O)N2CCOCC2)N1	587841517	QWTVOHBXDMHOQH-ZUOKHONESA-N	469.376	3.233	0	1	JGAF	
CNc1ncc([C@]2(CC(=O)Nc3ccccc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)s1	963528469	SQINHAROSCKZDC-HJPURHCSSA-N	452.536	3.070	0	1	JGAF	
Cn1cc(NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)n2)c(C(=O)NCc2ccncc2)n1	1857595151	ZRASKGLAQBRKQL-UHFFFAOYSA-N	482.548	3.276	0	1	JGAF	
CCCCS(=O)(=O)Nc1cc(-c2ccc3nc[nH]c(=NCCCN(C)C)c3c2)cnc1OC	1857642968	WVGFXFVEUYRVPX-UHFFFAOYSA-N	472.615	3.028	0	1	JGAF	
COc1cc2c(NC3CCN(C)CC3)cc(N3CCN(C)CC3)nc2cc1OCCCN1CCCC1	1857750476	QMIDRDYKZINKHP-UHFFFAOYSA-N	496.700	3.366	0	1	JGAF	
CCN1Cc2cccc(C(=O)N[C@@H](CCCNC(=N)CF)c3nc4cc(OC)ccc4n3C)c2C1=O	1857754768	JCFSDQFTLOWGKF-IBGZPJMESA-N	494.571	3.345	0	1	JGAF	
COc1c(Br)cc(C=CC(=O)NCCCCNCCCN)cc1Br	2356375406	BLVNHVOZLUNYRJ-UHFFFAOYSA-N	463.214	3.068	0	1	JGAF	
COC1=C(C(C)C)[C@@H]2CC=C(C)[C@H](OC(C)=O)[C@]3(O)CC(=O)OC3=C(C)CC[C@@]2(C)OC1=O	2356495580	WSJAHUXFDVXVRY-WUMNEBFNSA-N	462.539	3.489	0	1	JGAF	
COc1cc(CCC(=O)[C@@H](O)C(=O)CCCC2CCCCC2)cc(CC2=CCNC(N)=C2)c1O	2356836439	LANXXWAOJHGHKF-MHZLTWQESA-N	470.610	3.455	0	1	JGAF	
O=C(NCc1cccnc1)c1cc([C@H]2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)on1	61896237	UVWBBOVHDPCZRC-IBGZPJMESA-N	477.546	3.116	0	3	JGAF	
CSCC[C@@H](c1nnnn1Cc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	72136602	KDYCPGMUHGUAKJ-QFIPXVFZSA-N	463.611	3.496	0	3	JGAF	
COc1ccc(CN(C(C)=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)cc1	768222	JGOFSOUBMAUMFF-HSZRJFAPSA-N	465.550	3.048	0	1	JGAF	
COc1cccc2c1CC[C@H]1CN(CCn3c(O)nc4c(sc5nc(C)c(C)nc54)c3=O)C[C@@H]21	13807913	ZPVVIULVBCTDCI-MAUKXSAKSA-N	477.590	3.394	0	1	JGAF	
CC(=O)NC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C	27319036	CDXCUUGKLYZBPY-NYMACZPPSA-N	472.651	3.070	0	1	JGAF	
CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccccc4)nc23)cc1	28950417	RUVHPDUADRVAFG-UHFFFAOYSA-N	450.520	3.280	0	1	JGAF	
C/C(=C\[C@@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@H]1OC(=O)/C=C/CC/C=C/C=C\[C@@H]1C	34096107	OYOKHBHOTQDIPM-BBZVMQNOSA-N	457.567	3.342	0	1	JGAF	
CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(F)(F)O4)n2)c1	38576002	MOXXQFNQDDSJHT-UHFFFAOYSA-N	474.399	3.151	0	1	JGAF	investigational
Cc1ccc(S(=O)(=O)N[C@H]2CNC[C@@H](C(=O)NCC(c3ccccc3)c3ccccc3)C2)cc1	43151992	TUYPQRDSHLXMFM-BJKOFHAPSA-N	477.630	3.200	0	1	JGAF	in-vitro
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(C(C)(C)C)c2)CCNC(=O)C1	45254264	ZPLVBVXJWLOCEE-CLCZQPDDSA-N	487.591	3.066	0	1	JGAF	
CC(=O)Nc1ccc(C)c(C(=O)Nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2)c1	53050652	CAUQFXUMOJTTIX-UHFFFAOYSA-N	459.554	3.491	0	1	JGAF	
CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21	73222431	BPVKBARHCLRGKI-DYESRHJHSA-N	460.517	3.270	0	1	JGAF	
CNC(=O)Nc1ccc(-c2nc(CS(=O)(=O)c3ccccc3)cc(N3CCOC[C@@H]3C)n2)cc1	88244341	QYBUQRBNDZWLCQ-KRWDZBQOSA-N	481.578	3.094	0	1	JGAF	
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4CC)n2)CCN(c2ncccn2)C3)cc1	95576337	PIZQRDRWFRZBOU-FQEVSTJZSA-N	488.596	3.253	0	1	JGAF	
CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CC1CCCC1)[C@@H](C)CO2	95690187	CQIKJOZGEFZHGH-JXQFQVJHSA-N	495.686	3.444	0	1	JGAF	
COc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN[C@H](C)CO2	95691094	DUFFUDYVDPDMOF-MFEFFIJZSA-N	470.570	3.433	0	1	JGAF	
O=C(NC1CC1)c1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2	96271619	JUUHNDDXTYAFHK-FQEVSTJZSA-N	456.970	3.442	0	1	JGAF	
COc1ccc(Nc2ncccc2C(=O)NCc2cn(Cc3cc(OC)cc(OC)c3)nn2)cc1	169352345	NKXJQHJRMABDPS-UHFFFAOYSA-N	474.521	3.421	0	1	JGAF	
C[C@@H]1C[C@@H](N)CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)C1	169699503	JYVGBPLDRFXMJS-NEPJUHHUSA-N	461.542	3.220	0	1	JGAF	
C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1cncc(F)c1	220851178	WDHFKDGIVIKECH-QMMMGPOBSA-N	486.298	3.226	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2cccnc2SC)C1	299881112	NKSVOVVTNGJQPZ-HMXCVIKNSA-N	457.596	3.053	0	1	JGAF	
COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3ccc(S(N)(=O)=O)cc3[nH]1)C(=O)OC2	586916234	XCNNDOTUMFFYEV-QCDXTXTGSA-N	471.535	3.025	0	1	JGAF	
CC1=C(c2ccc3nc(CNS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c3c2)NNC(=O)C1	586941552	AYSRBWOOJRCQTP-UHFFFAOYSA-N	490.589	3.016	0	1	JGAF	
O=C(O)c1cc(Br)cc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c12	586942589	NJYWOYATFKUHEP-UHFFFAOYSA-N	495.174	3.326	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3nc([C@H](N)c4ccsc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587028153	WFVPQCVIRLGGBD-HXUWFJFHSA-N	494.602	3.271	0	1	JGAF	
Cc1c(Br)ccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c12	587185870	OQXDXVBLIHKNRM-UHFFFAOYSA-N	461.057	3.181	0	1	JGAF	
Nc1cccc(O)c1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	587249258	GBFRQHXGKQQJNV-UHFFFAOYSA-N	467.468	3.441	0	1	JGAF	
COc1cncc(N)c1-c1nc2cc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)ccc2[nH]1	587253996	JXKVYBIIIULJCW-UHFFFAOYSA-N	485.592	3.258	0	1	JGAF	
CN1CCN(c2cc(S(C)(=O)=O)ccc2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1	587532867	QCTFYJUHHYDTOF-XMMPIXPASA-N	454.592	3.427	0	1	JGAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(N3CCOCC3)nc3ccccn3c2=O)N1	587794472	VFMPOVUHOFCLQY-RNODOKPDSA-N	473.346	3.056	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)N1	587841982	SQLLPUIOQPPKQO-SPLOXXLWSA-N	482.419	3.148	0	1	JGAF	
COc1cccc(C(=O)c2ccc(-c3nc4cc(C(=O)N5CCN(CCO)CC5)ccc4[nH]3)cc2)c1	587930978	LASABTYPOCOOJM-UHFFFAOYSA-N	484.556	3.220	0	1	JGAF	
COC(=O)C[C@@]1(CNC(=O)OCc2ccccc2)c2c(ccc(OC)c2OC)C[C@H](C)N1C	962642759	ZUFNINMTFFAMST-SSOJOUAXSA-N	456.539	3.265	0	1	JGAF	
CC(C)C[C@@]1(c2c[nH]c(C(=O)NCc3cccnc3)c2)NCCc2ccc(C(=O)N(C)C)cc21	962930836	ZEWPVYYTKVWVOM-MHZLTWQESA-N	459.594	3.477	0	1	JGAF	
CC[C@@H]1C=C(C(=O)N[C@]2(C(=O)O)C[C@@H]2CC)[C@@H]2CC[C@]3(N[C@H](C(=O)O)Cc4ccc(O)c(C)c43)[C@H]2C1	963492879	TVFDSPXAKKGPRM-OKIGKWRISA-N	496.604	3.247	0	1	JGAF	
COc1ccc([C@]2(c3c[nH]c(C(=O)NCc4ccccc4)c3)c3nn(C)cc3CCN2C)cc1	963956575	YRLGWWSGYJCCQO-MHZLTWQESA-N	455.562	3.467	0	1	JGAF	
CCCCCC[C@H](C)[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O1	2356522033	URWKWOOBBPTCLZ-UTNFEIGLSA-N	467.651	3.085	0	1	JGAF	
CC=C(CCO)C(=O)O[C@]1(C)CCC[C@@H](C2=C[C](N)NC=C2)[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356830623	PMXASRJRJUTADL-GJJMEYSYSA-N	491.564	3.389	0	1	JGAF	
CCCCCC(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1	13478655	VRYFLDYTIZVGBI-WNCULLNHSA-N	492.576	3.477	0	3	JGAF	
CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)N1CCc2ccccc2C1	15937120	CJTRCBYUMQNBIB-NRFANRHFSA-N	474.561	3.291	0	3	JGAF	
COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@@H]([C@@H]21)N3S(=O)(=O)Nc1cc(F)c(F)cc1F	13681475	MGHRYTFHGHZSPC-PWRODBHTSA-N	481.496	3.132	0	1	JGAF	
CC[C@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(=O)[nH]c2c1	28640958	XLFCALNXTMORLB-NRFANRHFSA-N	466.557	3.262	0	1	JGAF	
CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(OC)CC4)ccc31)CN(C1CCCC1)C2	28955287	ICRCDAZBGGLEAU-UHFFFAOYSA-N	459.612	3.348	0	1	JGAF	
CCc1c(C)[nH]c(=O)c(NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)c1Cc1cc(C)cc(C)c1	29565659	DKXKLYXDGRCNKK-UHFFFAOYSA-N	484.597	3.033	0	1	JGAF	
COc1ccccc1-n1nc(C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2c1=O	33686576	UIBJYZVNAKTGKX-UHFFFAOYSA-N	454.530	3.352	0	1	JGAF	
COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1OC(=O)[C@@]1(CCC(C)C)CC(=O)O1)OCO4	35027624	GZMOXFHIAUUDIG-QAPZTRRTSA-N	483.561	3.467	0	1	JGAF	
COc1ccc([C@@H]2CC(=O)[C@H](C)[C@H](c3ccc(OC)cc3)N2C(=O)CN2CCN(C)CC2)cc1	40406806	XVFSJTAUHZXSRW-KKCLFWLVSA-N	465.594	3.171	0	1	JGAF	
O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2n1	40429482	WDQOOADNNFTBPT-YSAQZOOCSA-N	497.595	3.303	0	1	JGAF	
CNC(=O)c1cn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(CN4CCN(C)CC4)cc3)nc1-2	64539079	RGRWBAXPKCSYSG-UHFFFAOYSA-N	473.625	3.166	0	1	JGAF	
CCCCCNc1nc(Nc2ccc(C)cc2OC)nc(N2CCN(CCN(C)C)CC2)n1	73224648	GZHLBTBCDYLLLZ-UHFFFAOYSA-N	456.639	3.218	0	1	JGAF	
COc1cc2nc(N3CCN(Cc4ccccc4)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	82130084	FVZAOUCNZGDFAI-OAQYLSRUSA-N	490.608	3.050	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCO	82213469	GDFVXHVTDMJLQQ-FPOVZHCZSA-N	471.623	3.009	0	1	JGAF	
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2ncc(F)cn2)C3)cc1	95591906	DEQRJEPSLGPYFN-INIZCTEOSA-N	492.559	3.002	0	1	JGAF	
CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@@H]1C	95691796	UNFXJBAXVUFMAS-PNLZDCPESA-N	458.559	3.143	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@@H](C)NC[C@@H]1C	95693180	RYHWAKGNXXOPFN-LRDNONRASA-N	459.547	3.029	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4F)cc3C(=O)N2C)O1	95888202	NTWYNCZCGIYGQZ-XUEUYAKLSA-N	484.528	3.377	0	1	JGAF	
CO[C@@]1(COc2cc(F)cc3ccc(-c4nnc5ccccn45)nc23)CCCN(CCO)CC1	96175108	RICVCTVAFYHJNC-VWLOTQADSA-N	465.529	3.326	0	1	JGAF	
COc1cc2nc(N3CCN(C(=O)c4ccc(C)o4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC	103275771	FZQMRWTUMFXQNY-ROUUACIJSA-N	451.527	3.404	0	1	JGAF	
CCOC(=O)Cc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)OC(C)(C)C)n1	114389769	NKDAZIQHANNNIG-INIZCTEOSA-N	485.584	3.272	0	1	JGAF	
CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Cl	145487832	YOHXZWZAWHDFEX-GOSISDBHSA-N	464.950	3.176	0	1	JGAF	
CCOC(=O)[C@H]1[C@H](c2ccc(O)cc2)c2c(c3ccccc3oc2=O)O[C@@]1(O)C(F)(F)F	169291816	KUTHXJAISVWRNU-QLVMHMETSA-N	450.365	3.453	0	1	JGAF	
CC[C@H](C)[C@H](NC(=O)O[C@@H]1C(=O)c2ccc(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2)C(=O)OC	169355249	HHKOLZVBIBQRSZ-GIVFFAIJSA-N	485.489	3.423	0	1	JGAF	
O=C(O)CCCCCCCOc1ccc(NC(=O)[C@H]2C(=O)N[C@H](Cc3ccc(O)cc3)C2=O)cc1	169717326	KURYDYHBAXJYPT-GGAORHGYSA-N	482.533	3.061	0	1	JGAF	
Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)N(C)Cc3cnn(C)c3)[nH]c12	222327439	QBDSQMQVLPWANV-UHFFFAOYSA-N	455.526	3.416	0	1	JGAF	
CCCc1nn(C)c2c(=O)nc(-c3cc(C4CCC(C(=O)NO)CC4)ccc3OCC)[nH]c12	224512079	OLKDVNRJRHYWKX-UHFFFAOYSA-N	453.543	3.454	0	1	JGAF	
CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(CCCCN4CCN(c5ccc(F)cc5)CC4)C(=O)[C@@H]31)[C@H](C)C2	261093193	DWFZNIQAXOOQFI-BLMGMVSYSA-N	497.611	3.247	0	1	JGAF	
CCc1c2c(nn1C(=O)N(C)C)C(=O)N(c1cc(C)c(=O)n(C)c1)[C@@H]2c1ccc(Cl)cc1	261155907	PYQBVMHZKQXFAY-HXUWFJFHSA-N	453.930	3.386	0	1	JGAF	
CC1(C)O[C@@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321	299813215	KBDSLGBFQAGHBE-OMBJRDDNSA-N	470.518	3.137	0	1	JGAF	
Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=S)OC(C)C)CC2)c1F	299831861	OMCGCBFQMOQYFM-UHFFFAOYSA-N	484.575	3.068	0	1	JGAF	
COc1cc2c3c(c1)O[C@@](c1cc(Cl)ccc1OC)([C@@H]1CCCN(C=O)C1=O)[C@@H](C2)C3=O	587422393	YVKOCVQGDBOAEM-SDWUMEBZSA-N	455.894	3.395	0	1	JGAF	
COc1cc2c3c(c1)O[C@@H](c1ccc4c(c1)OCCOCCOCCOCCO4)[C@@H](C2)C3=O	587454677	VVJFPGJJWZIEKB-DFBJGRDBSA-N	456.491	3.005	0	1	JGAF	
O=C(Nc1cc2[nH]nc(NC(=O)N3CC(F)(F)C3)c2cn1)N[C@@H]1CCCOc2ccccc21	1772601162	KXHVTUJBKPYJQQ-CQSZACIVSA-N	457.441	3.476	0	1	JGAF	
CCN=c1nc(Nc2ccc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)cc2)cc[nH]1	1857540118	TXWYYUZWEUNKNT-UHFFFAOYSA-N	469.567	3.279	0	1	JGAF	
CCOC(=O)N(CC)c1c(N)nc(-c2nn(Cc3sccc3F)c3ncccc23)[nH]c1=N	1857585351	GUJZOCJFGSKEIM-UHFFFAOYSA-N	456.507	3.115	0	1	JGAF	
O=C(c1cc(Cc2nnc(O)c3ccccc23)ccc1F)N1CCC2(C1)CN(C(=O)C1CC1)C2	1857631054	ABOHNRREIXUDIK-UHFFFAOYSA-N	460.509	3.150	0	1	JGAF	
CNC(=O)Nc1sc2c(C3CC3)cc(NS(=O)(=O)c3cccs3)cc2c1C(N)=O	1857653974	SJPCUZDUYAGPDY-UHFFFAOYSA-N	450.567	3.491	0	1	JGAF	
OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@H](NCc2ccccn2)C[C@H]1O	2356363385	ITZMKBRAKCOIDG-FNAHDJPLSA-N	458.484	3.248	0	1	JGAF	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc[nH]c2=O)c1	13683286	HPXUSYFTAQEIES-UHFFFAOYSA-N	489.937	3.039	0	3	JGAF	
CC1=C(C(=O)NCCCN2CCC(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1	13809180	MYUYYJFZKXHBBD-HSZRJFAPSA-N	469.536	3.374	0	1	JGAF	
CC(=O)Oc1cc2c(cc1OC(C)=O)[C@H]1Cc3cc(OC(C)=O)c(OC(C)=O)cc3[C@@H](C2)N1C(C)=O	27851655	DUAYIFPRVXKZCJ-FGZHOGPDSA-N	495.484	3.131	0	1	JGAF	
COCCCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1	34481028	FEYUNKQIAFSCKX-WIJLQKJISA-N	456.586	3.268	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)c2ccco2)C1	82198844	SOCJBADLKFLTCM-MSOLQXFVSA-N	460.527	3.022	0	1	JGAF	
O=c1c(NCc2ccc(O)cc2)c2n(c(=O)n1Cc1ccccc1)C[C@H](Cc1ccccc1)N2	82204902	RYIQVGVZHPXWIR-QFIPXVFZSA-N	454.530	3.413	0	1	JGAF	
C[C@H]1CNc2c(NC(=O)CCc3cccnc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21	82212603	OZQPQYHAOTZXBZ-ZDUSSCGKSA-N	474.348	3.318	0	1	JGAF	
COc1cc2c3c(n(CCCn4ccnc4)c(=O)c2cc1OC)-c1cc2c(cc1[C@H]3O)OCO2	95572294	OUWYYUSIWFKABL-XMMPIXPASA-N	461.474	3.096	0	1	JGAF	
Cc1ccc(CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1	95594244	NVEATVVIBHNSQG-UHFFFAOYSA-N	450.587	3.494	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21	95889295	WOGVLEJWNOONIW-DCPHZVHLSA-N	460.433	3.072	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@H]1O2)c1ccc2c(c1)OCO2	95899772	MXUISHYECRQNCZ-FNVZBELISA-N	494.544	3.065	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2)c1cccnc1	95901543	AAXDVORIQTTZBB-SFNAGVRGSA-N	499.567	3.303	0	1	JGAF	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)OCC3CCC3)CC2)C1	118800675	DTKQISJPXILNTF-UHFFFAOYSA-N	474.569	3.147	0	1	JGAF	
C[C@H](CCC[C@@H](CO)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	169621721	WJAIFDIPOPXOPB-TVOMGIAASA-N	466.659	3.447	0	1	JGAF	
Cc1cc(CN(C)C)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O	169711468	INGZNLDLRVUFIB-UHFFFAOYSA-N	471.355	3.233	0	1	JGAF	
CCS(=O)(=O)c1ccc2nc([C@H](N)c3cc(OC)c(OC)cc3Br)[nH]c2c1	586973966	AJHBNADGEMOMGT-QGZVFWFLSA-N	454.346	3.184	0	1	JGAF	
CCOC(=O)c1cnn(-c2ccc(-c3nc4c(S(N)(=O)=O)cccc4[nH]3)cc2)c1C(F)(F)F	587115329	UDXKYQWFNITXJT-UHFFFAOYSA-N	479.440	3.259	0	1	JGAF	
COC(=O)C1CCN(C(=O)C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)CC1	587346631	SGHFVJFPFBVKRV-RCZVLFRGSA-N	455.482	3.451	0	1	JGAF	
CCOC(=O)C(C(=O)OCC)c1cc(OCC)n(-c2nc(N3CCCCC3)ncc2F)c1OCC	587945752	QMJSDGOHSYUCFP-UHFFFAOYSA-N	492.548	3.404	0	1	JGAF	
C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN4CCOc5c(F)cccc54)c3o2)CCO1	653850167	NAHLQGSZCFKYIR-MRXNPFEDSA-N	481.524	3.258	0	1	JGAF	
CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]2CCCN2)c1	1772585069	VDJOORZKYLFFTC-DSNGMDLFSA-N	451.611	3.403	0	1	JGAF	
CN1CCN(Cc2cn(S(=O)(=O)c3ccccc3Br)c3ccc(O)cc23)CC1	1772640904	HOWZVHCODBAEKF-UHFFFAOYSA-N	464.385	3.094	0	1	JGAF	
CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(CC(=O)NCCNC(=N)N)cc2)c1	1857538623	KSECPRFRWIOPME-UHFFFAOYSA-N	487.670	3.224	0	1	JGAF	
O=C(C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1	13634729	UJJJHKACJZCNGH-WNCULLNHSA-N	494.588	3.263	0	3	JGAF	
CCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1	61922792	UMXSQZGGXDMCPL-GUBFDYSESA-N	457.502	3.380	0	3	JGAF	
CC1=C(C(=O)N2CCCCCC2)C[C@@H](CC(=O)NCCCN(C)C)C(=O)N1Cc1ccccc1	199365209	YGMJPHIMOGHPTN-QHCPKHFHSA-N	468.642	3.170	0	3	JGAF	
CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1	4153709	FWFSXIUVMIRCSL-QXWFJRNPSA-N	465.550	3.313	0	1	JGAF	
CCC[C@](C)(O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@H]1Oc4c(OC(C)=O)ccc5c4[C@@]12CCN(C)[C@@H]3C5	4172320	LFYBMMHFJIAKFE-MTWWXGLVSA-N	453.579	3.383	0	1	JGAF	in-man
CN1CCC(NC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1	27998355	FOQJAZUXBJJJLX-XMMPIXPASA-N	454.018	3.344	0	1	JGAF	
CC(=O)C1=NN(c2ccccc2F)C[C@@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1	28953503	AFUQYGWPKAMIBT-SANMLTNESA-N	450.558	3.473	0	1	JGAF	
CCN(CC)[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)CO[C@@H]21)OCO3	31841841	CAGLTUXQQJGLCS-WBJOIXBTSA-N	455.507	3.251	0	1	JGAF	
CN(C(=O)/C=C/c1ccccc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	34038029	OJZXMIJRTCOCAJ-ZLBGLQFLSA-N	486.612	3.497	0	1	JGAF	
COc1nsc(OCCCOCCCOCCCOc2nsnc2-c2cccnc2)n1	35075515	NWZNQDANKXXDFA-UHFFFAOYSA-N	467.573	3.122	0	1	JGAF	
COc1ccc(OC)c(S(=O)(=O)N2CCC(CN3CCN(Cc4ccc(F)cc4)CC3)CC2)c1	43105085	NYKKCFFCPZTCGP-UHFFFAOYSA-N	491.629	3.061	0	1	JGAF	
Cc1cc(N2Cc3ccccc3C2)nc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1	45323132	HVQSWODAFSLUNQ-UHFFFAOYSA-N	451.552	3.070	0	1	JGAF	
Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2Cl)c2nnc(S(N)(=O)=O)s2)cc1	71295448	OTYDEWVKRAOLKZ-UHFFFAOYSA-N	493.419	3.196	0	1	JGAF	
COc1ccc2c3c1O[C@H]1C(OC)(OC)C=C[C@@]4(Br)[C@@H](C2)N(CC2CC2)CC[C@]314	73258043	YZTKIGBYJCSXII-HLRQEUIKSA-N	462.384	3.427	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1	82199593	CQHIGSAWDCPENX-NFFQYLBISA-N	469.626	3.346	0	1	JGAF	
O[C@@](CNCCCOc1ccc(Br)cc1)(Cn1cncn1)c1ccc(F)cc1F	84670068	TUAPBXPLJMHJIY-FQEVSTJZSA-N	467.314	3.265	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccncc1)C[C@H](C)[C@H](OC)CN(C)C2=O	95687067	XFKLJGWRKGIZHI-XLNZFTOWSA-N	468.598	3.436	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95692560	MJQDMCPXEXXQJL-OJLQRUNKSA-N	485.556	3.431	0	1	JGAF	
Cc1cccc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(Br)cc4[C@H]32)c1	95878119	ZPKPJNAVBKFXPL-DBVUQKKJSA-N	451.386	3.320	0	1	JGAF	
CSc1cccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C(C)C)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)c1	102152949	XFZMXLPIGXCUJA-DCYXXNAWSA-N	483.634	3.355	0	1	JGAF	
CC(C)(C(=O)Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)n1cncn1	118404669	IPIWSVLEQJASKA-GOSISDBHSA-N	452.469	3.314	0	1	JGAF	
CCOC(=O)c1cn2c(c(O)c1=O)C(=O)N(CCOC)C[C@@H]2C(c1ccccc1)c1ccccc1	141040562	XOVNFYDUXYRDCE-OAQYLSRUSA-N	476.529	3.206	0	1	JGAF	
C[C@@H]1CN(CC(F)(F)c2cccnc2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1	141565269	BCKFFQISRMBMLR-DNVCBOLYSA-N	493.498	3.338	0	1	JGAF	
C[C@@H](N1CCn2cc(-c3cccc(F)c3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	169339827	NDNAZGVIHVVWBG-VOIUYBSRSA-N	468.483	3.351	0	1	JGAF	
O=c1cc(-c2ccnc(N[C@@H]3CCOC[C@H]3F)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1	169701505	VZNPNCLOTDWDGY-MISYRCLQSA-N	462.884	3.218	0	1	JGAF	
Nc1ncnc(N2CCN([C@H](CN3CCC3)c3cccc(Cl)c3Cl)CC2)c1-c1cn[nH]c1	219090271	ZVYNXNWMPJPQGX-GOSISDBHSA-N	473.412	3.325	0	1	JGAF	
C/C=C(\C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@@H]2CC[C@H](OC(=O)/C=C/[S@](C)=O)[C@@H](C)[C@@]21C	257565420	VIUDBOBKMBZVGZ-QAVAZBPYSA-N	464.580	3.366	0	1	JGAF	endogenous,in-man
CCOC(=O)c1cc2cc(NC(=O)COCc3nc4c(C(=O)OC)ccnc4[nH]3)ccc2s1	587034713	YLSVCXSHLSUCEP-UHFFFAOYSA-N	468.491	3.291	0	1	JGAF	
COc1cc([C@H]2NC(=O)N(C)C3=C2[C@@]2(CCC3)N[C@H](C(=O)O)Cc3cc(F)ccc32)ccc1O	962898894	PDTVBCPKLBRLGR-JCNMPKRYSA-N	467.497	3.168	0	1	JGAF	
Nc1ncc(C2CCS(=O)(=O)CC2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1	1772575573	FINKAJYDMSNVBB-HSZRJFAPSA-N	483.565	3.226	0	1	JGAF	
COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@@]21N[C@H](N)N(Cc2ncco2)C1=O	1772634389	WSWJNRWRNUTANC-KKCFVMBUSA-N	450.583	3.218	0	1	JGAF	
C[C@H]1CN(c2ccc(F)cc2)[C@H](C)CN1C(=O)Oc1cccc(N2CCS(=O)(=O)CC2)c1	1857558390	ZPFSRTKIQKOYQJ-MSOLQXFVSA-N	461.559	3.159	0	1	JGAF	
CC(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)CC(C)=CCC[C@H](C)[C@H]2CC[C@@](C)(O2)[C@@H]1OC(C)=O	2356456676	MYOSOCZXLZVXDH-SHRDDELRSA-N	450.528	3.116	0	1	JGAF	
CC(C)[C@@]12CC[C@@]3(C)[C@@](O)(CC[C@]4(C)Oc5cc(O)c6c(c5C[C@]43O1)[C@@H](O)[C@H](C)OC6=O)O2	2356817289	DJKJZONOTLNZPL-DGDIHUFXSA-N	460.523	3.099	0	1	JGAF	
C[C@@H](CCC(=O)N[C@@H](C(=O)O)[C@@H](C)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356828840	ILNZVSWWWDJWPL-KEGUKJGPSA-N	493.685	3.344	0	1	JGAF	
O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)[C@@H]1CCCN1C(=O)c1cccs1	8694049	NEOMSNAMDUZHFM-KXGFGANYSA-N	455.561	3.205	0	3	JGAF	
CCN(CC)CCN(C)[C@H](c1ccnc2ccccc12)c1nnnn1-c1ccc2c(c1)OCCO2	95600908	ZZEDVBAJEWLMBC-RUZDIDTESA-N	473.581	3.345	0	3	JGAF	
CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(Cl)cc1)C(=O)[C@H]1CCCN21	8602795	ONFYALQQFGAVBC-HXUWFJFHSA-N	491.013	3.325	0	1	JGAF	
O=P(O)(O)[C@H](Cc1ccc2c(c1)OCO2)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1	26006425	VICZFKNTXNDQOA-NFBKMPQASA-N	493.460	3.215	0	1	JGAF	
COCCNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)c3c2)c1	72176614	UTUVINWHXMKPTG-UHFFFAOYSA-N	497.607	3.051	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)c2ccccc2OCc2ccccc2)C1	82219210	YDYGJDKSFPGFPB-NWSQWKLXSA-N	454.567	3.162	0	1	JGAF	
CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CC(C)C	82236351	KULDPIFQKUWOGI-RPBOFIJWSA-N	494.636	3.266	0	1	JGAF	
CCOC(=O)C1=CC(=C2CCC(=O)CC2)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CCNCC2)O3)O1	85595002	URGOWUJJCULPPW-RBJSKKJNSA-N	497.588	3.485	0	1	JGAF	biogenic,in-vitro
O=C1C(=O)N(c2cccc(Cl)c2N2CCOCC2)CCN1Cc1ccc(F)cc1Cl	95565687	BQEAGNQQEDHSGK-UHFFFAOYSA-N	452.313	3.345	0	1	JGAF	
CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(SC(F)(F)F)cc1)CC2	95586191	RCQZPPJSFWRFOE-UHFFFAOYSA-N	453.490	3.137	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95688944	MYTMXMAZMZDXSF-GGUMNFRJSA-N	467.566	3.291	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2OC[C@@H](C)N(C)C[C@H]1C	95693875	ACNNVQUQXFZAIX-SEPYTNNBSA-N	493.601	3.062	0	1	JGAF	
CCCNC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H]1C	95864920	JIFPRSYXXRNMQX-PMAPCBKXSA-N	488.629	3.351	0	1	JGAF	
CCN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1nccs1	95865144	XTBDYRGBNFYILQ-BCHKLREQSA-N	462.575	3.097	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@H]21	95888127	AETYEVHWGDWMER-LSWJPFSZSA-N	484.597	3.190	0	1	JGAF	
COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1	95892734	QVBIDJFZXMTPPC-PAXLWEDBSA-N	456.470	3.022	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H]4CN(S(=O)(=O)c5ccccc5F)C[C@@H]3N4)cc2)c1	100101375	UTDLTRRKSKTVBE-YXFZHOHLSA-N	479.577	3.323	0	1	JGAF	
Cn1c(=O)n(CC(C)(C)C)c2ccc([C@@H]3CCC(C)(C)[C@H](NC(=O)CCn4cncn4)C3)nc21	145253084	DZSHFSKDHKEPOI-YLJYHZDGSA-N	467.618	3.241	0	1	JGAF	
Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@@H]3c3ccccc3OCCO)cc2)no1	169695637	JMKPOZKTQXTSHP-PKTZIBPZSA-N	477.517	3.305	0	1	JGAF	
Cc1c(F)ccc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12	586934567	HIPCWJCOTWKHIS-GOSISDBHSA-N	469.542	3.125	0	1	JGAF	
CCOC(=O)[C@H](c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)[C@@H]1CCS(=O)(=O)C1	586994496	VDWBIIZVFBHAEO-XCLFUZPHSA-N	451.500	3.233	0	1	JGAF	
COC(=O)c1cc2[nH]c(CCN3C(=O)COc4cc(Br)ccc43)nc2cc1OC	587002055	IIKYLSCWWKAZJB-UHFFFAOYSA-N	460.284	3.089	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2nc([C@@H](N)CCC(=O)Nc3ccc4ccccc4c3)[nH]c12	587258450	KGVMKYVZRWMABW-SFHVURJKSA-N	451.552	3.385	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(C(=O)NCCC(=O)O)Oc3ccccc32)N1	587753256	GWYPGERRYIREOM-IPQOISQHSA-N	475.314	3.233	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2[nH]c(C)c(C(=O)OC)c2C)N[C@H](C)Cc2ccc(F)c(Br)c21	587790634	IWXGLSPPICAAJW-ZQJOYCHOSA-N	495.345	3.230	0	1	JGAF	
O[C@@](CN1CCC(c2nnc(-c3ccccc3)o2)CC1)(Cn1cncn1)c1ccc(F)cc1F	653762346	CKPKDKADPIUMIE-DEOSSOPVSA-N	466.492	3.374	0	1	JGAF	
COc1ccc(OC)c([C@]2(C)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c1	963731821	PNYGMJTZYJXYCK-QONNDPFASA-N	490.556	3.081	0	1	JGAF	
O=C(c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)N1C[C@@H]2C[C@H]1CN2Cc1ccccc1	1772605110	HBXAPYSYOARHHW-PMACEKPBSA-N	454.521	3.425	0	1	JGAF	
CN1C(=N)N[C@](C)(c2sc(-c3cncc(-c4nnc(C5CC5)o4)c3)cc2Cl)CS1(=O)=O	1772639884	AAXNGXBJBIQTNE-IBGZPJMESA-N	478.987	3.406	0	1	JGAF	
CN1Cc2c(C3CCN(CC(=O)N4CCC[C@H]4CO)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21	1772640279	LIBNIRJBYKYJMU-IBGZPJMESA-N	477.584	3.482	0	1	JGAF	
O=C(NC[C@H]1O[C@H](CNCc2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O)c1ccc(Cl)c(Cl)c1	2178320107	HVHMXNBZVWEXRS-NCXUSEDFSA-N	494.202	3.309	0	1	JGAF	
CCCCN=c1[nH]c2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)NCc1ccco1	2356466360	CALIITZYMHRZCC-CRPWRWPOSA-N	475.655	3.492	0	1	JGAF	
O=C(NCc1ccncc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc2ccccc12	95565774	IIMVUFSMRRMVPU-ZEQRLZLVSA-N	456.546	3.147	0	3	JGAF	
COc1ccc(-n2nnnc2[C@](C)(CCCC(=O)O)NC2CCN(Cc3ccccc3)CC2)cc1	205858115	XCBAMRCBCMSHLY-SANMLTNESA-N	478.597	3.395	0	3	JGAF	
CC[C@H](C)[C@@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)O	15955653	OXRNGPRPIZQGBF-AMXDTQDGSA-N	484.549	3.437	0	1	JGAF	biogenic
COc1ccc(OC)c([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCCCO)CC(=O)N23)c1	16042979	PFRYTGBCOJHGGH-GJZUVCINSA-N	477.561	3.033	0	1	JGAF	biogenic
CN1C(=O)[C@H](NC(=O)Nc2ccc(-c3noc(O)n3)cc2)N=C(c2ccccc2)c2ccccc21	27767213	BNQCFNRZSLYOSO-QFIPXVFZSA-N	468.473	3.404	0	1	JGAF	
CN(Cc1ccc(F)cc1Br)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	34598031	WHCSMDBTXMFLHZ-LJQANCHMSA-N	455.278	3.478	0	1	JGAF	
CN(C)c1ccc([C@@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C[C@H]2N)cc1	38659644	DTFGNLLKQWLDOU-FXAWDEMLSA-N	468.504	3.310	0	1	JGAF	
COc1cc(N2CCOCC2)cn2c(=O)c(O)c(-c3ncc(Cc4ccc(F)cc4)s3)nc12	58590602	HQCQFLILUUHSMY-UHFFFAOYSA-N	468.510	3.099	0	1	JGAF	
CCCC(=O)Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	72107768	ODSHXJXORWTJLV-RUZDIDTESA-N	484.551	3.005	0	1	JGAF	
O=C(NC1(O)CC1)c1cn(-c2cccc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3)c2)c2ncccc2c1=O	72110177	UGOZDRKOSSYHBA-YADHBBJMSA-N	481.508	3.453	0	1	JGAF	
CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]1C	95687483	JUUMRWFYEIYVNC-YDIMBITNSA-N	475.630	3.268	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95703071	FNDKWMIANAFXOJ-NJNPRVFISA-N	454.571	3.020	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95703442	CZTPXHMWXQRNRF-VKBXHKKZSA-N	451.567	3.341	0	1	JGAF	
CCC(=O)N1CC2(C1)CN(C(=O)Nc1ccccc1F)[C@H](CO)c1c2c2ccc(OC)cc2n1C	95868568	OOLQDAXRRKQDHO-OAQYLSRUSA-N	480.540	3.397	0	1	JGAF	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCc3ccccc3)O[C@@H]1CO2	95891610	HUHJPZCCOOOXGB-UMXIMWEHSA-N	493.604	3.411	0	1	JGAF	
Cc1c2c(nc3[nH]c(=S)n(-c4ccc(S(=O)(=O)Nc5ncccn5)cc4)c(=N)c13)CCCC2	101875367	CTWSCRRTLJQLMR-UHFFFAOYSA-N	479.591	3.341	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC(=O)[C@H](c2ccc3c(c2)OCO3)c2cn(C)c3cc(CO)ccc23)cc1	103296389	ZJAICLYAYAWLME-RUZDIDTESA-N	492.553	3.345	0	1	JGAF	
CC(=O)N(C)C[C@H](O)COc1cc(-c2cnn(C)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2	144868960	FKTNXEZGCIYYBS-HJPURHCSSA-N	475.467	3.084	0	1	JGAF	
CN1CCC[C@@H]1COC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	299878258	IRYPHGPJOMORGG-UXHICEINSA-N	477.517	3.049	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)cc(Cl)c3[nH]2)[C@@H](C)O)cc1	586937211	LBEMTMJCWJFODZ-RFAUZJTJSA-N	474.764	3.388	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@](Cn1nnc(C(=O)OC)c1C(=O)OC)(c1ccccc1)CC2=O	587474816	HJWRYFLPYWPLAT-VWLOTQADSA-N	479.489	3.070	0	1	JGAF	
CC[C@]1(Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)CC(=O)c2ccccc2C1	587958957	AKHSHJKWQRLNNW-HHHXNRCGSA-N	460.578	3.081	0	1	JGAF	
CCN1CCN(C[C@H]2CN(c3ccc(-n4cc(-c5ccccn5)cn4)c(F)c3)C(=O)O2)CC1	653782549	CBARSIWCKXALES-FQEVSTJZSA-N	450.518	3.036	0	1	JGAF	
C[C@@H]1Cc2cc(F)ccc2[C@]12c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1	963665683	HTAVIUSRGPTACW-CJJOHGCGSA-N	474.532	3.375	0	1	JGAF	
C=C1C2=C(C(=O)N1OC)[C@H](OC(=O)CSc1nc3ccccc3[nH]1)[C@@](C)(O)[C@H](CCCCC)O2	1857566915	YIIMHEKTHFYOSK-JBUDQFAYSA-N	487.578	3.468	0	1	JGAF	
C[C@@]12CC[C@@]3(CC4=CC[C@@H]5[C@]6(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]6CC[C@]5(C)[C@]4(C)C[C@@H]3O[C@H]1O)C2	2356491456	IXXYZXGNMUHRMW-FGSQBPROSA-N	490.681	3.146	0	1	JGAF	
C[C@H](CCCOS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O	2356533663	OAKDBNNISQJEJA-OWMHHKODSA-N	472.644	3.392	0	1	JGAF	
CC(=C[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@H]1OC(=O)C=CCCC=CC=C[C@H]1C	2356621105	OYOKHBHOTQDIPM-LNIHCYRDSA-N	457.567	3.342	0	1	JGAF	
Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](C(C)C)C(=O)N2	755989	QZCZPGSEEZDCFI-JWQCQUIFSA-N	498.668	3.120	0	1	JGAF	
COc1cccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)c1OC	788424	DKUVSIZRZJDLIB-RTWAWAEBSA-N	464.518	3.413	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N2CCOCC2)c(OC)c1OC	4208264	HMJFICSCTCJXBN-QUCCMNQESA-N	460.914	3.316	0	1	JGAF	
O=C(NCc1ccncc1)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1	29038984	XPQJLGCHNKJKLR-UHFFFAOYSA-N	463.357	3.040	0	1	JGAF	
CCC(=O)O[C@]1(C(=O)COC(C)=O)[C@H](C)C[C@@H]2[C@H]3[C@H](F)CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C	40496429	IPQYXWWZPVJPCG-ODTPOVPGSA-N	490.568	3.283	0	1	JGAF	
NC(=O)[C@@H](CCC(F)(F)F)N(CC12CC(c3ncon3)(C1)C2)S(=O)(=O)c1ccc(Cl)cc1	84703628	GMUBTJCRVPJYLL-RWBZWWBESA-N	492.907	3.032	0	1	JGAF	
CCCNC(=O)N1CCC2(CC1)CN(C(=O)CC1CC1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C	95661669	LOZLRLJAQRKGRP-QFIPXVFZSA-N	482.625	3.316	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2ccccc2C(=O)O)C[C@@H]1C	95689010	WQHRELCCFAZVAH-ATLLOTDBSA-N	497.592	3.349	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2ccncc2)C[C@@H]1C	95692136	RHXUULWZVSTJED-OSWQYVSFSA-N	480.609	3.436	0	1	JGAF	
C[C@H](NC(=O)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CC1)c1ccccc1	95864617	IDKFZZGVLVORTA-GOMQFJOLSA-N	487.600	3.193	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CN(C(=O)C2CCCCC2)C1	95864829	WWHILFXKOHVDKF-NRFANRHFSA-N	468.598	3.304	0	1	JGAF	
CC(C)OC(=O)N1CCC(n2ncc3c(Nc4ccc(S(C)(=O)=O)cc4)ncnc32)CC1	103259029	ACERYHRTIXBRJB-UHFFFAOYSA-N	458.544	3.155	0	1	JGAF	
CS(=O)(=O)NC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3S(C)(=O)=O	149624750	LJZVBORYFSHCGD-UHFFFAOYSA-N	480.539	3.031	0	1	JGAF	
CCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(F)c3)cn2CCN2CCOCC2)CC1	218678787	OGKDMWHNCKBDCJ-UHFFFAOYSA-N	497.594	3.479	0	1	JGAF	
Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCN(C4CC4)CC3)cc2F)cn1	224690799	YZHQZVQYOJKUHP-UHFFFAOYSA-N	453.543	3.001	0	1	JGAF	
O=C1CCC=CC[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)O1	254043484	NPQRWONBFBVDFV-ZEQRLZLVSA-N	464.562	3.155	0	1	JGAF	
COc1nccc2nc([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12	586944410	VDTPWIBKZXMHOC-SFHVURJKSA-N	482.610	3.334	0	1	JGAF	
C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3c(O)nc(S)nc3[nH]2)C[C@@H](C)O1	586969017	FRJJLZMPSUVMIA-GHMZBOCLSA-N	455.569	3.196	0	1	JGAF	
COc1nccc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c12	587177250	SAQXODXTSAUOHK-TXEJJXNPSA-N	495.534	3.330	0	1	JGAF	
C[C@@H]1CC2=C(c3nc4cccc5c4c(c31)CC5)[C@@H]1C(=O)c3cccc(O)c3[C@H](O)[C@@]1(O)[C@H](O)C2	587216282	YLLXVGKODFZYFL-ZCWONXQUSA-N	455.510	3.342	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(CC(=O)N(C)C)c2ccc(Br)cc21	587459494	XQGXAIXDXDUUJY-QHCPKHFHSA-N	487.350	3.403	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(c1ccc(S(=O)(=O)N(C)C)cc1)CC2=O	587488731	QVNARLSYJXTISO-DEOSSOPVSA-N	475.563	3.409	0	1	JGAF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(C)CC1CCCC1	961948133	FHQWNGCBAQVBPZ-PNIUZAESSA-N	477.605	3.174	0	1	JGAF	
O=C1C[C@@]2(N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2c(c3cccc4c3n(c2=O)CCC4)O1	962974610	KSXTXFSANWLZAH-OWJWWREXSA-N	486.858	3.031	0	1	JGAF	
COc1ccc([C@]2(CCCC(=O)O)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c(OC)c1OC	963229249	JPLUJVLOUUPRFW-FNZWTVRRSA-N	480.517	3.358	0	1	JGAF	
CCCCCC[C@@H](CCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1857569006	OCHCZOJTXFITAC-VQLLNBNUSA-N	476.651	3.216	0	1	JGAF	
CN(Cc1cc[nH]n1)c1nc2c(C(N)=O)cccc2c(=NCc2c(F)cccc2C(F)(F)F)[nH]1	1857756518	ZTMGMCOOSHXSIL-UHFFFAOYSA-N	473.434	3.280	0	1	JGAF	
CCC(C)=CC(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@@]1(O)[C@H](O)[C@@]1(C)CC[C@@H](O1)C(C)(C)C=C[C@@H](C)C2=O	2356635384	YMEAIOHYSIGDJY-UVSQXCFKSA-N	464.599	3.468	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCC1)CC31CCN(C(=O)c2ccncc2)CC1	95665818	GSOGXVHLRCFFGK-QHCPKHFHSA-N	488.588	3.421	0	3	JGAF	
Cc1ccc(Cn2[nH]nc3c(=O)nc([C@H]4CCCN(C(=O)Nc5ccc(F)cc5)C4)nc2-3)cc1	103958135	UIEDBIXYDMYKEG-KRWDZBQOSA-N	461.501	3.374	0	3	JGAF	
COc1ccccc1Cn1[nH]nc2c(=O)nc(C3CCN(C(=O)c4ccccc4Cl)CC3)nc1-2	104200350	DANVTLVZLUMNOZ-UHFFFAOYSA-N	478.940	3.196	0	3	JGAF	
COc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)cc(OC)c1	13779046	RZSDHOFWYJGFST-AHKZPQOWSA-N	487.600	3.470	0	1	JGAF	
COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccco4)CC(=O)N32)cc1	15955943	VXLSQCFMEDLIKE-RCZVLFRGSA-N	469.497	3.433	0	1	JGAF	biogenic
Cc1cn(CC(=O)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)c(C)n1	28711457	GQBMBLANEWOVCJ-IBGZPJMESA-N	475.484	3.201	0	1	JGAF	
O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccc(Cl)o3)CC2)c(F)c1	40422605	AGIBHBUWRHSRNT-KRWDZBQOSA-N	460.897	3.011	0	1	JGAF	
Cc1cnc2c(S(=O)(=O)N3C[C@H](C(=O)N(C)C4CCN(C)CC4)c4ccccc43)cccc2c1	49037211	VVFPEFIJIGGTGQ-QFIPXVFZSA-N	478.618	3.388	0	1	JGAF	
CCn1c(=O)c(N2CCC[C@@H](C(=O)NCCCN3CCc4ccccc4C3)C2)nc2ccccc21	64926719	IXHVLVHBHRVTPK-HSZRJFAPSA-N	473.621	3.197	0	1	JGAF	
CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2	82181190	BTKWLSMGJPEDNV-IRLDBZIGSA-N	457.615	3.316	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccc(OC)cc1OC	82193822	MVZWEXNHKQPIQO-KKVUFZFASA-N	452.551	3.473	0	1	JGAF	
C[C@@H]1Cn2c(c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1	82207178	ABCYKOOHRZEVPH-GFCCVEGCSA-N	475.332	3.489	0	1	JGAF	
O=[S@]1[C@H]2C[C@H](S(=O)(=O)Oc3ccc(O)cc3)[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1	84653418	VWAPPCBDNGJJNO-NDRFFXTASA-N	484.551	3.395	0	1	JGAF	
CN1CCN(C(=O)c2cc(Nc3ncc4cc(-c5ccnn5C)n(C5CCCC5)c4n3)cn2C)CC1	84670126	NDJAPUTXCKBOMQ-UHFFFAOYSA-N	487.612	3.417	0	1	JGAF	
COc1ccccc1NC(=O)N[C@H]1C=C[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@@H]1CO	95676869	XNNPHUWWMNRDCG-LLZJGCNPSA-N	493.604	3.373	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)CC1CC1)[C@@H](C)CO2	95687857	SJRODTJZHRRMAR-PNLZDCPESA-N	459.587	3.168	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95708569	NHDNOGXITBUFHL-YVHKJVDXSA-N	478.586	3.130	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)CC1CCOCC1	95730332	WLSSZJWPMNLWIC-FHAGJXEFSA-N	492.682	3.381	0	1	JGAF	
COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95891918	YSSOTBOETUWHJY-VMRPVKRXSA-N	474.460	3.161	0	1	JGAF	
CC(=O)O[C@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]12	101177602	XBSXKHOEIJSSGQ-OLIXHALRSA-N	493.648	3.103	0	1	JGAF	
CC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](C)c2cnccn2)c2n1CCOC2)c1ccc(F)cc1F	205564335	ATIJHRVUHRKQAO-IFXJQAMLSA-N	469.492	3.459	0	1	JGAF	
N[C@@H]1[C@H](OCc2ccccc2)[C@@H](COC(=O)Nc2ccccc2)O[C@@H](OCc2ccccc2)[C@H]1N	253688318	NTQJVHGLALEUBV-RSFKBIFASA-N	477.561	3.417	0	1	JGAF	
CN1CCN(CC(=O)N[C@H]2C[C@@]3(N(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1	299806926	JMAOZDWVBBGYDL-NVVJBRLPSA-N	460.666	3.400	0	1	JGAF	
C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1	299876033	DYTVYVQUWZZJCP-CKUXNOBLSA-N	475.545	3.171	0	1	JGAF	
COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H](C)CO)cc1OC	299885913	WHHHWRKLFRHXRJ-XAUMDUMWSA-N	483.005	3.034	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)cc(Cl)c3[nH]2)[C@H](C)O)cc1	586937206	LBEMTMJCWJFODZ-BJOHPYRUSA-N	474.764	3.388	0	1	JGAF	
CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587438966	SDVWGLZHTGMWNZ-WYEJZRMESA-N	451.475	3.013	0	1	JGAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N2CCS(=O)(=O)CC2)cc1	587615135	WMABXQJFLCDORL-URXFXBBRSA-N	451.500	3.330	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1nc(NN)c(Cl)c(N)c1Cl	587868550	ODIULXZRAURZGQ-UHFFFAOYSA-N	462.219	3.231	0	1	JGAF	
c1cc2c(N3[C@H]4CC[C@H]3COC4)nc(N3CCC(COCCN4CCCC4)CC3)nc2s1	653670157	RPXLZIMDKYWADS-PMACEKPBSA-N	457.644	3.388	0	1	JGAF	
COc1c([C@@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)ccc(I)c1F	963548530	GNCBNEMMHIONIF-BBRMVZONSA-N	457.239	3.141	0	1	JGAF	
COc1ccc2c(c1)C(=O)C(=O)N2CCCCCn1cc(COc2cc(=O)oc3ccccc23)nn1	1772580397	DTBBGRPZOPAVNU-UHFFFAOYSA-N	488.500	3.372	0	1	JGAF	
CC(=O)c1c(C)c2cnc(N[C@@H]3C[C@@H](O)CCN3c3cccnc3)nc2n(C2CCCC2)c1=O	1772590001	YRMZFPLNRCXCSY-FPOVZHCZSA-N	462.554	3.212	0	1	JGAF	
NC(=O)c1cc(Cl)c2c(Cl)c(I)n(CC3CCNCC3)c2n1	1772590392	HAJKKQIGRJNJJQ-UHFFFAOYSA-N	453.111	3.046	0	1	JGAF	
Cc1ccc(Nc2ncc(Cl)c(N(C)c3ccc4c(C=O)n(C)nc4c3)n2)cc1S(N)(=O)=O	1857748487	LKXJIZUBFDXJFP-UHFFFAOYSA-N	485.957	3.297	0	1	JGAF	
O=C(CCS(=O)(=O)Cc1ccc(Cl)cc1)NCCCN1CCN(c2ccccc2F)CC1	8670550	KSQQBSHUOFGFPY-UHFFFAOYSA-N	482.021	3.113	0	3	JGAF	
C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)NCCc1ccccc1	28824503	BEDUCXOCHYBRSP-IBGZPJMESA-N	458.566	3.379	0	1	JGAF	
O=C(O)CCc1ccccc1C[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1c1nc(C(=O)NCCCCCO)co1	36190098	APMBRCHHELJNLE-WRHDZBKDSA-N	456.539	3.088	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)[C@H](O)c1ccc(Cl)cc1	36248316	BSAMHYVTBLABFF-TWRVUUBYSA-N	470.953	3.280	0	1	JGAF	
COc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Sc2ccccc2)CC1	45484172	GJDGZIQAXPZEQR-HXUWFJFHSA-N	478.618	3.154	0	1	JGAF	
CCOC(=O)c1cc2cc(I)cc(I)c2oc1=O	72119710	YZDQJWNCSWFQEH-UHFFFAOYSA-N	470.000	3.179	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2)c1cccnc1	95566768	AAXDVORIQTTZBB-BQGAEBSMSA-N	499.567	3.303	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(C)=O)[C@H](C)CO3)cc1	95687955	WHGLPGVSURLXNM-GAKIBJFNSA-N	497.592	3.300	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@H]1C	95690917	UUOIXUNLVHGQEP-STSQHVNTSA-N	488.629	3.349	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(C)=O)[C@@H](C)CO3)c1	95690973	LCEYSZSEEBOWFL-FUMQJTLXSA-N	497.592	3.300	0	1	JGAF	
COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)C4CC4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1	95859974	UMADZZSLFLIMQW-LJKQEARRSA-N	495.620	3.396	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@H](CO)O1)NCC1CC1	95900760	HFXZOAOZNJYYEY-YDGOEMPPSA-N	469.513	3.380	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NCCc1ccccc1	95901749	XBPCNRNKOXKUQA-YXOQKGKWSA-N	464.562	3.169	0	1	JGAF	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc(Br)c2)[C@H]1C(=O)c1ccco1	100286732	CAZVULSJZDAPEO-ZWKOTPCHSA-N	456.296	3.280	0	1	JGAF	
CCOC(=O)N1CCN(C(=O)c2cccc(N3C(=O)N[C@@H]4C[C@]3(C)Oc3ccccc34)c2)CC1	101379030	WUAQTVNQHXZCDU-NLFFAJNJSA-N	464.522	3.371	0	1	JGAF	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(OCC(=O)N2CCCCC2)c1	103206883	FRKBAVRTKLUQEL-HSZRJFAPSA-N	456.539	3.049	0	1	JGAF	
C[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21	143696080	CCZJAXJXLVRTOE-OAHLLOKOSA-N	458.551	3.168	0	1	JGAF	
COc1ccc(CNc2nc(N3C[C@H]4C[C@H]4C3)ncc2C(=O)NCc2cnc(C)cn2)cc1Cl	211328259	YTGPPIXKPISAKT-CALCHBBNSA-N	479.972	3.235	0	1	JGAF	
C[C@@]1(c2nc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1	221097835	SEDNJKRDPITJTN-GTNSWQLSSA-N	456.787	3.274	0	1	JGAF	
CC1(C)Cn2ncc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1cc(Cl)nc2[nH]ccc12	299822834	PNOOBJLOWFSQAY-UHFFFAOYSA-N	463.007	3.351	0	1	JGAF	
O=S(=O)(Nc1ccccc1-c1nc2nc(Br)c[nH]c-2n1)c1ccc2c(c1)OCCO2	586949950	IUAYLPZCWDQVNV-UHFFFAOYSA-N	488.323	3.306	0	1	JGAF	
CN1CCN(CCCNc2nc(-c3ccccn3)nc3c2CN(Cc2ccccc2)CC3)CC1	653794530	UBUAGVQRBMLBQW-UHFFFAOYSA-N	457.626	3.146	0	1	JGAF	
COc1ccc2c(c1OC)[C@@H](c1c(N3CCSCC3)nc3ccccn3c1=O)N(C)[C@@H](C)C2	962632449	JOZFVZVPPBFPJU-AOMKIAJQSA-N	466.607	3.231	0	1	JGAF	
Cc1ccc2nc(N3CCC(C)CC3)c([C@H]3N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)c(=O)n2c1	963230161	LQHINGWMSYURPI-RDGATRHJSA-N	483.572	3.476	0	1	JGAF	
COc1ccc(-n2nc(-c3ncn(C)n3)c3c2CCN(c2ccc(N4CCCCC4=O)cc2)C3=O)cc1	1772597718	GNMGDNGFIOYISU-UHFFFAOYSA-N	497.559	3.396	0	1	JGAF	
Cc1oc2c([C@H]3CCN(C)C[C@H]3O)c(O)cc(O)c2c(=O)c1[C@@H](O)c1c(F)cccc1Cl	1772619336	OAJPLVDZZHFHTC-AMTBQWDPSA-N	463.889	3.167	0	1	JGAF	
COc1cc2ncnc(N3CCCc4ccccc43)c2cc1NC(=O)/C=C/CN1CCN(C)CC1	1857633911	JSUFNDGCZYDIFM-UXBLZVDNSA-N	472.593	3.465	0	1	JGAF	
C[C@@H]1[C@H](O)CC[C@@H]2C[C@H](CCCCCCC[C@@](O)(CNC3(C)CCNCC3)CC(=O)O)CCN21	2356294483	CACLTIHDCJWARI-PMYGBKNJSA-N	481.722	3.278	0	1	JGAF	
C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3C=C[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356815300	CPTGMLIRCHKJMU-NURXDKMISA-N	495.682	3.382	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)N[C@H](C)CN(C)C	773150	RKJWMVULXSMRBD-CFJRQAHESA-N	455.555	3.261	0	1	JGAF	
C[C@@]12C(=O)N(c3ccc(C(=O)NC[C@@H]4CCCO4)cc3)C(=O)N1CCc1c2[nH]c2ccccc12	2155955	YYMIIEXYCJHFSN-HFJWLAOPSA-N	458.518	3.317	0	1	JGAF	biogenic
CNC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3N)cc21	2487510	XIAOBVOAXLWHKS-OAQYLSRUSA-N	454.571	3.479	0	1	JGAF	
CCc1ccc(CNC(=O)[C@@H](C)N2C(=O)N3CCc4c([nH]c5ccc(OC)cc45)[C@@]3(C)C2=O)cc1	15955725	MQPZBBCBBCGPEC-JWIGPWBQSA-N	474.561	3.479	0	1	JGAF	biogenic
O=C1Nc2ccc(-c3ccccc3F)cc2C(=O)N2CC[C@@H](NS(=O)(=O)c3cccs3)C[C@@H]12	25198830	MQDDYMQIRULRMU-QRWLVFNGSA-N	485.562	3.458	0	1	JGAF	biogenic
COc1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	29123405	BZMNQECGDYBAAR-UHFFFAOYSA-N	495.507	3.233	0	1	JGAF	
CN(Cc1ccccc1)C(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1	29467439	OCVRKDRPZYEKJX-HSZRJFAPSA-N	464.562	3.132	0	1	JGAF	
COc1ccccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1	40860956	OHDHODFHJKXVRE-QHCPKHFHSA-N	472.541	3.271	0	1	JGAF	
CC(C)(CNC(=O)[C@H]1CCCCO1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1	64559466	IWAGYADOEPALTO-HXUWFJFHSA-N	473.570	3.493	0	1	JGAF	
CCN1CCN(c2nc(NCCc3ccc(OC)c(OC)c3)c3cc(OC)c(OC)cc3n2)CC1	82128772	VYJVPHOZUMJXNF-UHFFFAOYSA-N	481.597	3.461	0	1	JGAF	
COc1cc2nc(N3CCOCC3)nc(NCc3cc(OC)c(OC)c(OC)c3)c2cc1OC	82130776	OBRCYQMCLLGDGE-UHFFFAOYSA-N	470.526	3.122	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1ccc(OC)cc1OC	82214393	VRLIEBDXBPRSOQ-JZNRJYDSSA-N	482.577	3.481	0	1	JGAF	
CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H]1C	95661491	FCICMSAWARGRSK-DOXZYTNZSA-N	487.519	3.320	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C	95688009	HHBCSEORFJFTKF-BSRJHKFKSA-N	460.619	3.433	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@H](C)NC[C@H]1C	95688069	VUUSHTJGSOITPE-VVBPWWLESA-N	496.029	3.234	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CC1CCOCC1)[C@@H](C)CO2	95690780	WMGIIIYIYFXVGX-IMWIBFENSA-N	475.630	3.268	0	1	JGAF	
COC(=O)c1sc(N2C(=O)C(=O)[C@H](C(=O)c3ccc(C)o3)[C@@H]2c2ccc(F)cc2)nc1C	110751958	PSACMYWCRNRLDJ-HOTGVXAUSA-N	456.451	3.435	0	1	JGAF	
CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN(CC)CCO)cc1	169311426	QIWVPINCEFIBLF-UHFFFAOYSA-N	467.570	3.033	0	1	JGAF	
COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(-c3cccc(OCCF)c3)nn1)CC2	169341114	JWCCJUIAQIXZRX-UHFFFAOYSA-N	497.571	3.201	0	1	JGAF	
O[C@](CN1CCC(n2cc(C3CCCC3)nn2)CC1)(Cn1cncn1)c1ccc(F)cc1F	169353799	GNZDGXBSBGOPPV-HSZRJFAPSA-N	457.529	3.030	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@H]2[C@@H]2c4ccc(Cl)cc4CCN2C3=O)cc(OC)c1OC	169354138	XKMZDPUECWRNRR-IPJJNNNSSA-N	498.963	3.438	0	1	JGAF	
CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cn(Cc4ccccc4)nn3)c2)c2cncnc21	169707703	UJKCCOHHCKCGGB-UHFFFAOYSA-N	480.532	3.459	0	1	JGAF	
COc1ccc(-c2oc3cc(OC[C@H](O)C(C)(C)O)cc(OC)c3c(=O)c2OC)cc1OC	205970101	UUDSZNJSYNVADK-IBGZPJMESA-N	460.479	3.005	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCCCC4)C(N)=N3)c2)nc1	207724120	YNOFIMGNERACEK-QFIPXVFZSA-N	474.558	3.185	0	1	JGAF	
C[C@@]1(c2sc(-c3cncc(-c4ncco4)c3)cc2Cl)CS(=O)(=O)[C@@]2(CCOC2)C(N)=N1	207738283	UZFBWJUQLKQDLI-VQTJNVASSA-N	478.983	3.278	0	1	JGAF	
C[C@H](CO)Nc1ncc2ccc(C(=O)N[C@H](c3ccc(Cl)c(F)c3)c3ccn(C)n3)cc2n1	219011967	GKZWFJMAJYLENT-LRTDBIEQSA-N	468.920	3.468	0	1	JGAF	
Cc1cc(-c2cn(CCO)c(C3CCN(c4ncnc(N)c4-c4cn[nH]c4)CC3)n2)ccc1F	219091729	IEESPAXLZMRDHR-UHFFFAOYSA-N	462.533	3.136	0	1	JGAF	
COc1cc2nc(-c3cc(OC(F)(F)F)cc(C(N)=O)c3)nc(N3CCOCC3)c2cc1OC	299860325	JBVPCMMERZJZFC-UHFFFAOYSA-N	478.427	3.148	0	1	JGAF	
COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)c(OC)c1OC	299881821	OSAIGZQNNOSULS-MNHFLQJXSA-N	497.592	3.290	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2sc(Cl)cc2S(=O)(=O)N(C)[C@H]1C(=O)OC	587494735	YINDRKNULNLILO-PXNSSMCTSA-N	485.967	3.096	0	1	JGAF	
COc1ccc(C[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1S(N)(=O)=O	587842245	TVFAOKMWLKVTRB-JEOXALJRSA-N	457.365	3.236	0	1	JGAF	
CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@](CCC(=O)O)(c1cnn(C)c1)N2C(=O)OC(C)(C)C	962704083	CTVUWXULRAYDGM-JWQCQUIFSA-N	487.528	3.319	0	1	JGAF	
Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)N[C@@](C)(CO)c1cccc(C(N)=O)c1	1772599381	UMMKVFIVFRCACY-SANMLTNESA-N	464.566	3.338	0	1	JGAF	
CC(C)NC[C@H](O)COc1ccccc1CCCC(=O)NCCNC(=O)CCCc1ccccc1	1857577169	VDCQVPMVSIZVRR-VWLOTQADSA-N	483.653	3.002	0	1	JGAF	
O=C(CCNCC1CCOCC1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2	1857605700	GYPJTLKZIOLTKF-UHFFFAOYSA-N	457.625	3.410	0	1	JGAF	
CN(C)c1ccc(C(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ccc(F)cc3)CC2)cc1	2356625536	PQBZFXDJIBDIPB-AZSVPQILSA-N	479.644	3.154	0	1	JGAF	
COCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)(C)C)O[C@@H]2C)N(Cc2ccco2)C1=O	203458057	ZXLFJFFCAQJKCW-LNIHCYRDSA-N	490.597	3.048	0	3	JGAF	
Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC[C@@H](C(=O)NCCCN2CCN(C)CC2)C1	20240872	WTZSDSKSBCVERD-OAQYLSRUSA-N	474.049	3.269	0	1	JGAF	
CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC/C(C)=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1	26495996	GXCGYHWSYNQVHU-ZFJKJOBVSA-N	484.545	3.120	0	1	JGAF	
COc1cc(OC[C@H](O)CN2CCN(c3ccccc3C(F)(F)F)CC2)cc(OC)c1OC	26746396	FKYRIHUKOQIGEQ-MRXNPFEDSA-N	470.488	3.293	0	1	JGAF	
C[C@@H](COCCCS(=O)(=O)CCNCCc1ccc(O)c2[nH]c(=O)sc12)c1ccccc1	26962888	UBJQXZATVZYJCB-KRWDZBQOSA-N	478.636	3.053	0	1	JGAF	
CSN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccn4)CC3)c(F)c2)C(=O)O1	28364266	BRUGPVZHDKRJPB-KRWDZBQOSA-N	461.588	3.410	0	1	JGAF	
CC[C@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3cccc(F)c3)c(=O)[nH]c2c1	28640739	BTRRUKAWLHIOMQ-NRFANRHFSA-N	466.557	3.262	0	1	JGAF	
CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)O[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O	29340943	WPUXZWKBJRFUJC-ZWKOTPCHSA-N	472.475	3.103	0	1	JGAF	
C[C@@H](Cc1ccc(Oc2ccc(C(=O)O)cc2)cc1)NC[C@H](O)COc1cccc2c1[nH]c(=O)n2C	40585108	KCDICDMUGAJLHW-PXNSSMCTSA-N	491.544	3.318	0	1	JGAF	
COc1ccccc1N1CCN([C@@H](C)CCN2C(=O)[C@@H]3[C@@H](c4ccccc4N3C)N(C)C2=O)CC1	40980318	XPIKZGSOZVTAGC-OWAUWMPXSA-N	477.609	3.050	0	1	JGAF	
O=C(N[C@H](Cc1ccccc1)C(=O)NCc1ccco1)c1coc(-c2ccc3c(c2)OCO3)n1	82075229	HSBJCEPTFGUUMD-LJQANCHMSA-N	459.458	3.321	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCO)N(C(=O)c3cccc(Oc4ccccc4)c3)C2)c1	82213994	NMDHXIZKTAIMFE-FTJBHMTQSA-N	490.556	3.396	0	1	JGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccccc1)O2	95824814	ZPQZMRPPCAYKJS-YZIHRLCOSA-N	496.652	3.498	0	1	JGAF	
CCCN1[C@H](C(=O)NCc2cccc(OC)c2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]21	95879344	RWHSQHSJTFNZBY-LJCOXQHRSA-N	477.605	3.114	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1	95888497	IHIFMMPXQNCHIO-LSWJPFSZSA-N	483.540	3.375	0	1	JGAF	
COc1ccc(NC(=O)N[C@H]2CC[C@H](CCn3cc(-c4ccccc4)nn3)O[C@H]2CO)cc1	95905226	UUZPIDYGQWUWPP-GIWBLDEGSA-N	451.527	3.074	0	1	JGAF	
Cc1cc(C)c(S(=O)(=O)NC[C@@]23C=C[C@H](O2)[C@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c(C)c1	100043167	JJIOOQFUBFXTKK-UECWXEIQSA-N	486.977	3.057	0	1	JGAF	
Cc1nc([C@@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1	103252812	DIXMBHMNEHPFCX-DMZKTXOQSA-N	470.530	3.155	0	1	JGAF	
CS(=O)(=O)NCCC(=O)N1CCC(c2cc(C(=O)N3CCC[C@H]4CCCC[C@H]43)cs2)CC1	165357211	MDAMEBPUQGGPMI-YLJYHZDGSA-N	481.684	3.188	0	1	JGAF	
Cc1cc(CN2CCC[C@H](O)C2)ccc1C(=O)Cn1ncc(OCc2ccc(Cl)cn2)cc1=O	169711461	OUHOHCRWADGNFC-NRFANRHFSA-N	482.968	3.019	0	1	JGAF	
O=C(c1cc(Cl)ccc1-n1nccn1)N1CCOC[C@H]1Cc1cccc(-c2ncccn2)c1	205655547	LAINVSFGRYRKDA-HXUWFJFHSA-N	460.925	3.461	0	1	JGAF	
COC[C@H](O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(CCCN)c3)nc2c1	219381698	OQWGMALEKOUCHV-OAQYLSRUSA-N	492.580	3.005	0	1	JGAF	
O=C([C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CC2(COC2)C1	225141992	GZRNAUJFOJJKIU-LBPRGKRZSA-N	479.587	3.302	0	1	JGAF	
CC(C)(C)OC(=O)[C@@H]1C(=O)NC(=O)C[C@@H]1[C@H](COCc1ccccc1)OCc1ccccc1	254075966	HAOIFJCZNKBZFR-GIWBLDEGSA-N	453.535	3.409	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCc5nocc5C4)c3F)C2)cc1	261092436	DRKNVLACHXBXIM-MGPUTAFESA-N	466.517	3.021	0	1	JGAF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CSC(C)C)c(O)ccc3nc2-1	299837706	PFGSXBNMHOHRLU-DEOSSOPVSA-N	452.532	3.427	0	1	JGAF	
NS(=O)(=O)Cc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3[nH]2)cc1	586930234	OJBWKSRPQUWBNN-UHFFFAOYSA-N	476.967	3.473	0	1	JGAF	
O=S(=O)(NCCc1nc2cc(F)cnc2[nH]1)c1cc(Br)ccc1Br	586943486	YIMJDKHOSHJYCY-UHFFFAOYSA-N	478.141	3.143	0	1	JGAF	
Nc1ncnc2[nH]c(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)nc12	587238368	COXSXSXSKDMKID-UHFFFAOYSA-N	456.506	3.480	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(c1cccc(S(=O)(=O)N(C)C)c1)CC2=O	587486962	MJJHDNNNVQQVTQ-DEOSSOPVSA-N	475.563	3.409	0	1	JGAF	
CCOC(=O)C1=NN(c2ccc(C)cc2)C2=NN/C(=C/c3cccc(Br)c3)C(=O)N12	957574207	ZDSWHJIUQZKJML-SFQUDFHCSA-N	468.311	3.198	0	1	JGAF	
CC(C)(C)CC(=O)N[C@@H]1CC(C)(C)[C@@H]2C[C@](C)(O)CC[C@]21CCC(=O)NCCN1CCOCC1	2356313582	LLAIRUJARUUXLC-ZVMNANPCSA-N	479.706	3.103	0	1	JGAF	
COC[C@@H]1CCCN1C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@H](C)[C@@H]2[C@@H]1O	2356370182	MQSRAMOLPPUMDY-QTGXCPSVSA-N	471.642	3.277	0	1	JGAF	
CC1=C(CO)C[C@@H]([C@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O	2356434746	CMYBEXMBTPRVQX-VDINIQEHSA-N	470.606	3.401	0	1	JGAF	
CO[C@@H]1CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]12C(=O)N4C	2356521585	DSAUERCBPCBGMQ-SLAKKJLZSA-N	493.604	3.060	0	1	JGAF	
CC(C)CCCC=CCCCCCCCC(=O)NCCC(=O)N[C@H]1CNC(=O)N(C)C1=O	2356800192	PUSNSFIJAMTISX-FQEVSTJZSA-N	450.624	3.272	0	1	JGAF	
CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCCc2ccccn2)C(=O)N1CCC1=CCCCC1	61920948	YQDIXTGNARANTO-NRFANRHFSA-N	452.599	3.232	0	3	JGAF	
Cc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)NCCO)nn1Cc1ccccc1	199229727	HEVBSNYGIKZFAA-UHFFFAOYSA-N	461.547	3.338	0	3	JGAF	
CC(C)C[C@H](C[P@](=O)(O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	13806980	LODXGPQGMCHDQW-FSSWDIPSSA-N	460.511	3.259	0	1	JGAF	
N=C(N)NOCCOc1ccc2[nH]c(C(=O)N[C@@H](CC(=O)O)c3cc(Cl)cc(Cl)c3)cc2c1	28381018	RGILOFKIJFTNCT-KRWDZBQOSA-N	494.335	3.214	0	1	JGAF	
CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN([C@H]1CCOC1)CC2	36479036	WQKRVODUOZJARR-FQEVSTJZSA-N	473.639	3.248	0	1	JGAF	
C/C=C/c1ccc(OCC(=O)NCC(C)(C)CNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1	40828035	XFJANHFAZAVOPP-MDZDMXLPSA-N	457.615	3.453	0	1	JGAF	
C[C@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1	40936683	SPXYGEVHERLLRQ-FQEVSTJZSA-N	496.567	3.266	0	1	JGAF	
C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C(=O)O)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)C[C@@H](O)[C@@H]1O	43911169	CNZQDBIYNPMPLP-JDXXFBQLSA-N	466.615	3.087	0	1	JGAF	
CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N(C)CCN1CCN(c2ncccn2)CC1	45369923	RKOSFCMEPGMAEW-UHFFFAOYSA-N	452.534	3.117	0	1	JGAF	
COc1cc(OC)cc(N(C)c2cc(N3CCN(c4ccccn4)CC3)c(N)cc2C(=O)O)c1	52550703	OPWZBKUKEMFUPV-UHFFFAOYSA-N	463.538	3.474	0	1	JGAF	
O=C(N[C@@H](COCc1ccccc1)C(=O)N1CCCCC1)c1coc(-c2ccc3c(c2)OCO3)n1	82086004	JXXKPRLKVVGWHL-NRFANRHFSA-N	477.517	3.398	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NCCCSC)c1	82218332	YFJBEHOTHIYKEL-UNMCSNQZSA-N	472.607	3.373	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C	95689562	DJUMVAZPGRPTOB-VWKPWSFCSA-N	460.600	3.108	0	1	JGAF	
COC(=O)c1ccc(CN2CC(=O)N3[C@@H](CO)[C@H](c4ccc(-c5ccccc5F)cc4)[C@@H]3C2)cc1	95798078	WMHJETGCEBHJCT-OHSXHVKISA-N	474.532	3.450	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2ccc(F)cc2)C[C@@H]1C	95868317	VUTYONDHYAABPO-UAVUOLJFSA-N	485.556	3.431	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccc(F)cc3)O[C@H]1CO2	95889014	DTVQAHBPPDFSER-RRPUWOKSSA-N	498.555	3.054	0	1	JGAF	
COc1cc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)C)ccc1F	101135400	DLCFLPILOQKELS-GOSISDBHSA-N	455.486	3.391	0	1	JGAF	
NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@H](Nc4ncccc4C(F)(F)F)C1)[C@@H](C3)C2	101371321	SBCGRJJTBCEEND-YMGWBPSZSA-N	452.477	3.403	0	1	JGAF	
Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1[C@@H]2CC3C[C@@H]1CC(C(=O)O)(C3)C2	103269470	OQNBRAPNPVTKFV-IATQVPIZSA-N	483.030	3.491	0	1	JGAF	
CC[S@](=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](COC)[C@H](C)O)n2)cc1	169694342	JWOJZWRKDLDOEO-ZGGVCTPYSA-N	458.382	3.216	0	1	JGAF	
CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)c2c(nn(-c3ccccc3)c2O)C[C@]1(O)OCC	299815625	QBHKFWZGMORRNO-XTJBDQBJSA-N	452.507	3.179	0	1	JGAF	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(Br)cc(F)c3[nH]2)c1	587229467	BAHRJYNUBYBJJE-UHFFFAOYSA-N	463.307	3.412	0	1	JGAF	
COc1ccc(S(=O)(=O)CCC(=O)c2c(CO)oc3cc(Br)cnc23)cc1	587276123	JVCYEIZRNATGHT-UHFFFAOYSA-N	454.298	3.138	0	1	JGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2OC(=O)[C@@H]1CN1C(=O)c2ccccc2C1=O	587391471	MRAFPZWIIBZXMN-PPHZAIPVSA-N	468.465	3.269	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccn(Cn2cc(Br)cn2)n1	587867185	UJSBJIFUSMWCFI-UHFFFAOYSA-N	496.247	3.322	0	1	JGAF	
COc1ccc(C(NC(=O)Nc2cc(N3CCCCC3)nc(N)[n+]2[O-])c2ccc(OC)cc2)cc1	653704174	GUWQCSZWDGEKSN-UHFFFAOYSA-N	478.553	3.216	0	1	JGAF	
COc1ccc(N2C=C[C@@]3(N[C@H](C(=O)O)Cc4c(C(F)(F)F)cc(F)cc43)C(C(=O)O)=N2)cc1	962690438	AHFYCIHSZWMMPC-UWJYYQICSA-N	479.386	3.122	0	1	JGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@@]3(CCCC[C@H]3c3ccc(Br)cc3)N2C(=O)[C@@H]2CCCN12	963222999	PBKFXECXKHFDKO-JPHBTFASSA-N	469.383	3.483	0	1	JGAF	
CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2c(OC)cc(C(=O)NC[C@@H](C)O)cc21	1857582998	PBVMAJIDXFXPLR-GOSISDBHSA-N	459.546	3.460	0	1	JGAF	
Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)[C@H]4CCOC4=O)cc3)n2C)c(F)c1F	1857590419	LINASRGKZSPBOX-YJYMSZOUSA-N	476.501	3.345	0	1	JGAF	
COc1ccc([C@@]23Oc4cc(OC)ccc4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1	1911572164	OSUPKLTTYSDWMZ-YQAJTNRGSA-N	475.541	3.042	0	1	JGAF	
C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@@H]4[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@H](O)[C@@H]2[C@@H]1OC(=O)C=Cc1ccccc1	2356554858	ZPRFHHPYSLMQTE-VAMQFYLGSA-N	482.617	3.382	0	1	JGAF	
CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(OC)cc1OC	4080906	MCWNZQCACVHNNW-UKILVPOCSA-N	468.598	3.320	0	1	JGAF	
Cc1noc(/C=C/c2cccs2)c1S(=O)(=O)N1CCC(C(=O)NCc2cccnc2)CC1	9693778	AKALSUGOOKVXKB-VOTSOKGWSA-N	472.592	3.327	0	1	JGAF	
CCOCCc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O	13641613	IXNAAXCEGIMPJY-UHFFFAOYSA-N	463.586	3.034	0	1	JGAF	
COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1C[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C	34443125	FSTCFKSVJSWZKZ-PPQOGKFUSA-N	462.539	3.149	0	1	JGAF	
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCC(C)C)cc(N2CCCC2=O)c1	38941983	YGUJWFCGCQGZRW-DQEYMECFSA-N	466.626	3.193	0	1	JGAF	
C[C@]12CC[C@H](OS(=O)(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)C[C@]12O	49116301	AKBDSCBYBRPAMM-QDLCSJEJSA-N	482.595	3.040	0	1	JGAF	
CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C	82166900	WVCWSNVLVQXAPH-HSIQSUSRSA-N	484.641	3.203	0	1	JGAF	
CN1C(=O)N(Cc2csc(-c3ccccc3)n2)C(=O)[C@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12	84711048	ASSMTOZUONKVFM-QHCPKHFHSA-N	496.932	3.184	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@H](C)NC[C@H]1C	95692801	RYHWAKGNXXOPFN-LAPQFRIASA-N	459.547	3.029	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95709964	QKEPHUDXETVGHR-KQVOVNJTSA-N	490.597	3.400	0	1	JGAF	
COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CC2CC2)O3)c1	95727372	QTELOAMSFJGCTO-QZTZHPFYSA-N	481.593	3.236	0	1	JGAF	
COCC(=O)N1CC2(CCN(Cc3ccccc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	95865070	SDUQUVVGEYSDKT-DEOSSOPVSA-N	477.605	3.243	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CCN(C(=O)c2cccnc2)CC1	95865353	WJVLRNHIOVMRRO-JOCHJYFZSA-N	491.592	3.213	0	1	JGAF	
O=c1c(NCC2CCOCC2)nc2ccc(-c3cnc(O)nc3)nc2n1CC1CCCCC1	98085601	ZDADDBJGHVJHSJ-UHFFFAOYSA-N	450.543	3.373	0	1	JGAF	
NC(=O)[C@]12CC3C[C@@H](C1)[C@@H](OC(=O)N1CC[C@@H](Nc4ccc(C(F)(F)F)cn4)C1)[C@H](C3)C2	101371297	MREFPLHQTKDQLT-SHRHUIHFSA-N	452.477	3.403	0	1	JGAF	
O[C@@](CN1CCC(n2cc(-c3ccccc3)nn2)CC1)(Cn1cncn1)c1ccc(F)cc1F	169353838	DTVICEFKXWVEMX-DEOSSOPVSA-N	465.508	3.040	0	1	JGAF	
Cc1ccncc1-n1c([C@H](C)Nc2nc(N)nc(N)c2C#N)nc2cccc(C(F)(F)F)c2c1=O	220868238	ZTNHCLKLDRFVEL-NSHDSACASA-N	481.442	3.107	0	1	JGAF	
COc1cc([C@H]2Oc3c(OC)cc([C@@H](O)[C@@H](CO)c4ccc(O)c(OC)c4)cc3[C@@H]2CO)ccc1O	238769475	JAGOBRWGDXWDGS-CTOUCQIYSA-N	498.528	3.143	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H](CO)CC(C)C)c1	299884027	SJRNAPHKEJELPU-BKULYWANSA-N	490.641	3.407	0	1	JGAF	
O=S(=O)(CCc1nc2cc(I)cnc2[nH]1)c1ccc2c(c1)CCC2	586921138	ZFJLAGVOUUGQPE-UHFFFAOYSA-N	453.305	3.068	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(C(C)(C)C)nc4[nH]3)cccc12	586936203	OIPOMQMHOMMBDA-GOSISDBHSA-N	494.621	3.370	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(F)cc4[nH]3)cccc12	586938796	XUKPCZSZWBLGFZ-LJQANCHMSA-N	497.600	3.204	0	1	JGAF	
COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4nccs4)nn3)ccc2O)c1	653702264	IHGLNEZWPZRKCS-UHFFFAOYSA-N	450.480	3.080	0	1	JGAF	
C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@H](C)[C@H]2[C@H]1O	2356319866	MDPLNLJDKUPMJM-OPFRBHTLSA-N	456.627	3.032	0	1	JGAF	
CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)Cn4cnc5c(=O)n(C)c(=O)n(C)c54)cc3)nc2c1	1117925	NLYNSMYOEMBILH-OAHLLOKOSA-N	486.532	3.394	0	3	JGAF	
O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2cc(F)c(Br)c(F)c12	3591438	VQHPYJKASGDEHP-UHFFFAOYSA-N	476.277	3.376	0	1	JGAF	
COc1ccccc1/C=C1\C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O	13652305	NCHVMDDVVOFMIE-BBWRIMMGSA-N	459.542	3.228	0	1	JGAF	
Cc1ccc(C(=O)O[C@@H]2C=C3CCN(C)[C@@H]3[C@H](c3cc4c(cc3C(=O)O)OCO4)C2)c(C)n1	14928807	BGPMTWQOWOKVCL-ICPLQIHGSA-N	450.491	3.469	0	1	JGAF	biogenic
O=C(O)CC[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)NN1CCC2(CCCC2)CC1	27214260	DDJMGEREPLKKJS-QGZVFWFLSA-N	455.477	3.356	0	1	JGAF	
N=C(N)Nc1ccc([C@H]2C/C(=C/I)OC(=O)[C@@H]2NC(=O)c2ccccc2)cc1	27427740	XDKMLHUPRBBCGK-OIORMYRMSA-N	490.301	3.097	0	1	JGAF	
CCOC(=O)[C@@H](CCCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N	27850391	QUYLXFWVJURBHP-DNQXCXABSA-N	492.620	3.003	0	1	JGAF	
CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1ccc(C)nc1	34662821	XKCMGPLPFASKSG-UBFVSLLYSA-N	476.621	3.066	0	1	JGAF	
CC(=O)O[C@@H]1CC[C@@](C)(O)[C@@H]2O[C@@H](C[C@@]1(C)O)[C@@H](C(C)C)[C@H]2OC(=O)/C=C/c1ccccc1	35454811	YJYNHMDZMPPIJI-JSGXESIMSA-N	460.567	3.269	0	1	JGAF	
C[C@@H](Cc1ccc(Oc2ccc(C(=O)O)cc2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)n(C)c12	40753365	ONGJGHFSEDHHMJ-PXNSSMCTSA-N	491.544	3.318	0	1	JGAF	
COc1cc(C(C)C)c(Oc2cnc(N[C@@H](C)CO)nc2N)cc1I	40972458	VNWUBGXXAPOYKJ-JTQLQIEISA-N	458.300	3.380	0	1	JGAF	
CCCC[C@@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C2(N)CCN(C(C)=O)CC2)nn1	70463247	JNPZZEXWQFKRBU-INIZCTEOSA-N	485.482	3.010	0	1	JGAF	
CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C	82166894	WVCWSNVLVQXAPH-YANKAQCJSA-N	484.641	3.203	0	1	JGAF	
O=S(=O)(c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2	95573884	VAMGQKAJOWCMEQ-UHFFFAOYSA-N	457.529	3.042	0	1	JGAF	
CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NC(=O)C4CC4)C3)c2c1Cl	95592254	FQMAAQBLDYOSFB-UHFFFAOYSA-N	480.985	3.378	0	1	JGAF	
CCCNC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]1C	95686896	AYLDANDZXGWMOU-BSRJHKFKSA-N	488.629	3.351	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C	95687039	WJUYSWWAMIQYKA-HOZJOUCCSA-N	485.556	3.431	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@@H](C)N(C)C[C@@H]1C	95688916	VNWCVAVKLIIMGX-XLNZFTOWSA-N	489.638	3.232	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccn2)Oc2ncc(-c3ccccc3)cc2C1=O	95702543	STKDUOMSTIPICD-OHUGHZGNSA-N	488.588	3.065	0	1	JGAF	
Cc1ccccc1-c1ccc([C@H]2[C@H]3CN(S(=O)(=O)c4cn(C)cn4)CCCCN3[C@H]2CO)cc1	95873991	MFVMDSUYWSTWQR-USZFVNFHSA-N	480.634	3.009	0	1	JGAF	
Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4cn(C)cn4)C[C@H]23)cc1	95873992	MFVMDSUYWSTWQR-DGWZTRNLSA-N	480.634	3.009	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]1CO2	95888141	LPIZBVBGNXMKFZ-NMVJMZGASA-N	491.588	3.391	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccccc3)O[C@H]1CO2	95888324	DTLWBLCPERRRIN-WPYKKVEZSA-N	465.550	3.122	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4Cl)cc3C(=O)N2C)O1	95889468	OHGZFJGEKQRUJI-XUEUYAKLSA-N	485.968	3.499	0	1	JGAF	
O=C(Nc1ccc(C2=CCN(C(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cc1)N1Cc2ccccc2C1	166401315	YUMZZSHVFNXPOG-JOCHJYFZSA-N	465.575	3.285	0	1	JGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4ccc(N5CCCCC5)cc4)nc23)N1	205026458	VABIAMOMEHWDTJ-UNOMPAQXSA-N	458.526	3.218	0	1	JGAF	
Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NC(CO)(CO)c1ccccc1	205605170	RLNAZGLTQGWCEM-UHFFFAOYSA-N	467.472	3.110	0	1	JGAF	
CN(C)CCCNC(=O)c1cc2cc(Nc3nccc(-c4cn(C)cn4)n3)cc(Cl)c2[nH]1	222324455	BALUOWQTRJVTHC-UHFFFAOYSA-N	452.950	3.437	0	1	JGAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(S(=O)(=O)N2CCOCC2)cc1	587607265	LUAAQZWVUYURIR-XUZZJYLKSA-N	467.499	3.116	0	1	JGAF	
COc1ccc2c(c1OC)[C@@](C)(C1=C(C)N=C3N=NNN3[C@@H]1C)N(C(=O)c1ccccc1N)CC2	963159602	QMQGOMUZDDKTJC-SGANQWHYSA-N	475.553	3.419	0	1	JGAF	
O=C(NCc1ncc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cn1)c1cc2ccncc2o1	1772589817	VAFFIABOPKYEGJ-UHFFFAOYSA-N	462.409	3.399	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)C[C@@H]1c1cccc(F)c1	1772605993	HPJCQYNZUSWVPZ-MRXNPFEDSA-N	475.464	3.047	0	1	JGAF	
COc1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)CC2)cc1	1857579769	XQTCRNZPUDXEGB-UHFFFAOYSA-N	489.580	3.420	0	1	JGAF	
C[C@@H]1OCC2(CCN(c3nc(N)c(Sc4cccc(Cl)c4Cl)c(=O)n3C)CC2)[C@@H]1N	1857595261	YDOIDJXVWAVDGD-MEDUHNTESA-N	470.426	3.153	0	1	JGAF	
CC(=O)Nc1ccc2c(=O)n([C@@H](C)C3(O)CCN(C(=O)C[C@H](C)c4ccccc4)CC3)cnc2c1	1857631483	WVVSFCHHEAFRFE-OALUTQOASA-N	476.577	3.463	0	1	JGAF	
Oc1nc(O)c2c(n1)Oc1nc(O)nc(O)c1C2c1cc2ccccc2n1Cc1ccccc1	1857757804	ZIIXSNZCRISCPB-UHFFFAOYSA-N	455.430	3.378	0	1	JGAF	
C[C@@H]1[C@H](O)CC[C@@H]2C[C@@H](CCCCCCC[C@](O)(CNC3(C)CCNCC3)CC(=O)O)CCN21	2356294480	CACLTIHDCJWARI-MKUPNNEXSA-N	481.722	3.278	0	1	JGAF	
C[C@H](CCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c[nH]c3ccccc23)C[C@@H]1O	2356345148	KNTSMTUFIKIJQO-VLWYCISNSA-N	477.554	3.380	0	1	JGAF	
COc1cc(C(=O)O[C@@H]2CN(C)CC[C@H]2c2c(O)cc(O)c3c(=O)cc(C)oc23)cc(OC)c1OC	2356377647	HVKVOCXJBCFWGR-QVKFZJNVSA-N	499.516	3.183	0	1	JGAF	
CC1(C)C=Cc2c(ccc3c4c([nH]c23)C(C)(C)[C@@H]2CC[C@@]35CCCN3C(=O)[C@@]2(NC5=O)[C@@H]4O)O1	2356717771	XCPQIMUREABTHB-FPIKBORDSA-N	461.562	3.317	0	1	JGAF	
COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N1CCOCC1	769644	FXCQDEBATJFMPV-RBBKRZOGSA-N	488.382	3.474	0	1	JGAF	
Cc1cc(N2C(=O)c3ccc(C(=O)N4CCN(c5ccccc5Cl)CC4)cc3C2=O)no1	3014970	MYQBXLGJLDFESQ-UHFFFAOYSA-N	450.882	3.399	0	1	JGAF	
COc1cc(O)ccc1[C@@H](O)[C@H](Cc1ccc(O)cc1)OC(=O)c1cc(OC)c(O)c(OC)c1	13341125	ISBPEYMYDJMZGH-XZOQPEGZSA-N	470.474	3.331	0	1	JGAF	biogenic
NCc1cccc(NC(=O)CN2CCCC[C@H](NC(=O)c3ccc(Cc4ccccc4)cc3)C2=O)c1	13588678	YKEFXOUCALTBMO-SANMLTNESA-N	484.600	3.486	0	1	JGAF	
COc1ccc(C(=O)[C@H](C)CN2CCN(C[C@H](c3ccc(F)cc3)N3CCN(C)CC3)CC2)cc1	22928014	CKEIRBOFTQTRAE-AJTFRIOCSA-N	482.644	3.259	0	1	JGAF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1CC[C@H](N)C1=O)C2	27323122	CXEXWHKSWBBCDW-RLYAYYKLSA-N	485.694	3.051	0	1	JGAF	
CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1	28475025	GMHWKQWECFOZFE-UPVQGACJSA-N	484.641	3.145	0	1	JGAF	
CC(C)c1cccc(Nc2nc(Nc3cccc(OCC(=O)NC[C@@H](O)CO)c3)ncc2F)c1	35952684	GTISGSPRWHOXJD-LJQANCHMSA-N	469.517	3.075	0	1	JGAF	
COc1ccc2ncc(F)c(CCN3CCC(NCc4cc(OC)c5c(c4)OCCO5)CC3)c2n1	45323709	AFDHRFKFSUYQHR-UHFFFAOYSA-N	482.556	3.354	0	1	JGAF	
CC1=C(C)[C@H]([C@H]2O[C@@]3(O)C[C@@H]4c5c(O)cccc5[C@H](O)C[C@H]4[C@@H]4CC[C@@](O)([C@@H]2C)[C@]43C)OC1=O	49793545	GBALDQDQKBKJBM-AOQNXVBCSA-N	470.562	3.066	0	1	JGAF	
CCCCC(=O)Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	72110071	HFRXJBYTOHIOJX-SANMLTNESA-N	498.578	3.395	0	1	JGAF	
NC(=O)[C@H]1CCCN(c2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3ccco3)n2)C1	82216458	SPEDXPQCSSNHED-HNNXBMFYSA-N	473.455	3.387	0	1	JGAF	
CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCCNC(C)=O)nc2-c2cc(OC)c(OC)c(OC)c2)C1	82216635	LPJNXPQMNAPKRH-FUHWJXTLSA-N	499.612	3.368	0	1	JGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CC(C)C	82236892	JTEXBXPQZXPPJG-VXKWHMMOSA-N	493.048	3.156	0	1	JGAF	
N[C@@H](CC(=O)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)Cc1cc(F)c(F)cc1F	84690815	WEOYJEAONRLZTP-MRXNPFEDSA-N	473.417	3.367	0	1	JGAF	
CC(C)OC(=O)N1CCC(Oc2ncnc3c2C[C@H](C)N3c2ccc(S(C)(=O)=O)cc2F)CC1	95579836	DDIVZSGFRUFEDT-HNNXBMFYSA-N	492.573	3.490	0	1	JGAF	
O=C(CCN1CCCCC1)N[C@@H]1CC[C@@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)O[C@@H]1CO	95675355	QXXUXEAVRGHKMM-PWRODBHTSA-N	486.440	3.014	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1F	95700037	LHLJVCCDNSVZMD-HOOSLVGPSA-N	492.551	3.275	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)C5CC5)CCCCN4[C@H]3CO)cc2)cc1	95875401	FCNLNHSJTRJKFE-UODIDJSMSA-N	461.606	3.217	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CC2CCCCC2)[C@@H](C(=O)NC2CCCC2)[C@@H]1CO	95879776	JQYNYHHKIZOXOM-IFPSDORXSA-N	453.627	3.484	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccc(Cl)cc1	95887802	VYCGBAYEGCCJIH-AWAHEQQVSA-N	494.966	3.434	0	1	JGAF	
CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(C)cc4)cc3C(=O)N2C)O1	95888766	CMUVWOKPIDBKTN-CZTZKLFOSA-N	466.538	3.156	0	1	JGAF	
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3)O[C@@H]1CO2	95888880	ZYJQZMHVTPLEPQ-ODGPQVTHSA-N	479.577	3.368	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21	95891639	MOYHZEGGBPCTNO-DJKXOVBDSA-N	457.458	3.325	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C(=O)N2C)O1	95891941	CWTLFDNKNGGUPO-DWLFOUALSA-N	484.528	3.377	0	1	JGAF	
Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)NC4CCCC4)O[C@@H]2CO3)no1	95893242	OWLQYYZEQLHDAT-JMUQELJHSA-N	496.564	3.065	0	1	JGAF	
CN1CCN(Cc2cccc(Cc3nc4cccc(-c5ccc(S(C)(=O)=O)cc5)n4n3)c2)CC1	96169641	AEUXKTYGZDSDNE-UHFFFAOYSA-N	475.618	3.138	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)s2)c1	96901595	URGZQOIBTDTZPA-UHFFFAOYSA-N	453.549	3.498	0	1	JGAF	
O=S(=O)(N[C@H]1[C@H]2CC[C@H]1Cc1cc(OCCN3CC[C@H](O)C3)ccc1C2)c1ccc(Cl)s1	101005555	JVXYJXUPEYPPEF-BDLQGWJCSA-N	497.082	3.319	0	1	JGAF	
O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1ccc([125I])cc1	101463713	MHBGDNWDRYOZPX-IDGBYKAMSA-N	461.316	3.165	0	1	JGAF	
C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C	137568883	ROPIWDGDGKMOOV-LDQMYNEBSA-N	460.611	3.123	0	1	JGAF	
Cc1ccc2c(c1)C(=O)C(=O)N2C[C@H](CO)N[C@@H]1C(=O)N(C2CCCCC2)[C@@H]1/C=C/c1ccccc1	169328159	GWWPGURRZFVJLK-GIKHTYSXSA-N	487.600	3.100	0	1	JGAF	
O=C(COC(=O)c1ccc(-n2c(O)c3c(c2O)CC=CC3)cc1)c1ccc(N2CCOCC2)cc1	169718857	RQSJCZHFJUREDK-UHFFFAOYSA-N	474.513	3.420	0	1	JGAF	
Cc1cccnc1CN1CC[C@]2(NC(=O)N(c3ccc(-c4ccccc4)cc3)C2=O)[C@@H](C(=O)O)C1	169727847	QTFWXVJHEFHBIN-AMGIVPHBSA-N	470.529	3.459	0	1	JGAF	
CC(C)Cc1cc(CNC(=O)C2[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]23)nn1-c1ccccc1	220239534	AWLQMQFWSWAXDJ-DNQXCXABSA-N	478.618	3.254	0	1	JGAF	
C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(OC(F)(F)F)cc2)no1	221670824	VFQOXIRRHLWYFA-JTNHKYCSSA-N	480.403	3.304	0	1	JGAF	
C[C@@H](N1Cc2cc(Br)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	473082663	KPYJZANJFUEYIQ-MLCYQJTMSA-N	469.311	3.313	0	1	JGAF	
O=C1COc2cc(Br)ccc2N1CCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	586999689	GUIMEZVYYJDICI-UHFFFAOYSA-N	495.337	3.353	0	1	JGAF	
O=C(O)CCC(=O)NC[C@@]1(c2ccccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587567340	GNRXMROZBDACOK-DHLKQENFSA-N	465.433	3.369	0	1	JGAF	
COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)N1CCOCC1	587769644	YTSLHIJGUQTCKV-FATZIPQQSA-N	493.373	3.458	0	1	JGAF	
COc1cc2c(cc1OC)[C@](C)([C@@H](N=O)C(C)=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963733886	YVTKYVCJXRIGNF-UKILVPOCSA-N	463.490	3.392	0	1	JGAF	
CC(C)(C)CN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1	1857542992	MWLVDPRDUGNQBA-UAPYVXQJSA-N	480.675	3.271	0	1	JGAF	
FC1(F)CC[C@@H](N=c2nc(-c3cccc(C(F)(F)F)n3)[nH]c(=N[C@@H]3Cc4cccnc4C3)[nH]2)C1	1857764943	UUDARVDQIIXFAL-ZIAGYGMSSA-N	477.441	3.370	0	1	JGAF	
C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]12Cc1c(O)cc(COS(=O)(=O)O)c(C=O)c1O2	2356350117	VFZPWGCJUCFEPY-ZULQPEFCSA-N	468.568	3.431	0	1	JGAF	
C[C@@H]1C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)O[C@H](c2cc(O)cc(O)c2)[C@H](C)[C@@H]1Nc1ccccc1O	2356506798	PUFJWNRDGMBDGV-ZXZBCQQCSA-N	457.523	3.356	0	1	JGAF	
CC(C)[C@H](CCO)CC[C@@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356528759	HFOBNNRAEFMSKE-SNQDFBRNSA-N	496.729	3.104	0	1	JGAF	
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C[C@H]3C[C@@]1(OC3(C)C)[C@H](C)C[C@H](O)[C@@H]2OC(C)=O	2356535529	CEMBNJZUXWTPEZ-PZZFMAPHSA-N	474.550	3.052	0	1	JGAF	
CCOC(=O)Cc1csc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(OC)cc2)n1	4388391	HGIOHVCLLQYRJR-UHFFFAOYSA-N	484.563	3.117	0	3	JGAF	
CC1CCN(C(=O)C2CCC(CNS(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2)CC1	20516207	YBOMSMXOEPMQPP-UHFFFAOYSA-N	475.655	3.284	0	3	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)CC(C)C	768357	RUIYUMXARXRRHC-VWPQPMDRSA-N	471.623	3.127	0	1	JGAF	
O=C(O)C[C@H](NC(=O)CCNC(=O)c1ccc(NC(=O)NCc2ccccc2)o1)C1CCCCC1	13441590	DTRLPZZQCWYGDS-IBGZPJMESA-N	484.553	3.261	0	1	JGAF	
COc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCn4ccnc4)CC(=O)N32)c1	26771810	MZXVKJHDTHLDEJ-YIXXDRMTSA-N	499.571	3.157	0	1	JGAF	biogenic
Nc1ncnc2cc(CN3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)C(=O)C3)ccc12	27732963	XDIATWSNZOWPMB-UHFFFAOYSA-N	487.994	3.113	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1cccc(Cl)c1	35821228	NXUBZENTAKDYCG-XQBPLPMBSA-N	468.937	3.429	0	1	JGAF	
COc1cc(N[C@H](C)CCCN2C(=O)CN(C(=O)[C@H](N)C(C)C)C2(C)C)c2ncccc2c1	45291813	UQOAMODFDVLFRG-VGOFRKELSA-N	455.603	3.214	0	1	JGAF	
COc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NC[C@@H](O)c3ccccc3)nn2)CC1	45336141	PSOBORQSDNHBBG-JOCHJYFZSA-N	460.534	3.048	0	1	JGAF	
CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1	49033661	CYIZQJGLXPBOFM-UHFFFAOYSA-N	461.488	3.139	0	1	JGAF	in-vivo
COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H]3C(=O)OC[C@@H]3CCCN3C)cs2)c1	82085512	FNMDTYDCKNXCTD-JXFKEZNVSA-N	459.568	3.069	0	1	JGAF	
Brc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12	84618461	BFYLWXHVDLOFFM-UHFFFAOYSA-N	455.364	3.157	0	1	JGAF	
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2C(C)=O)cc1	95589327	JYSGBOOAYHHKRU-PAXLWEDBSA-N	464.570	3.118	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)C1CCC1)[C@@H](C)CO2	95679343	RVQRGLWBRFNOOD-IUKKYPGJSA-N	488.629	3.351	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccnc1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95680787	BQGUFPTYIISMOH-KHCICDEESA-N	468.598	3.436	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(CC2CCCCC2)C[C@H]1C	95687773	CLIUBKROLHTDHO-YDIMBITNSA-N	495.686	3.444	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95714036	IKVULUNCDIOLOS-OPBMVVJWSA-N	486.634	3.189	0	1	JGAF	
CCC[C@H](N)C(=O)N[C@H]1CCCN1c1c(F)cc2c(=O)c(C(=O)O)cn3c4ccccc4oc1c23	101118982	XBCBFIDZWDKXAN-QFBILLFUSA-N	480.496	3.206	0	1	JGAF	investigational
CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1Cc1ccccc1	103247390	KPANHHQKEIBZCH-SHHOIMCASA-N	458.632	3.402	0	1	JGAF	
CCS(=O)(=O)Nc1ccc(Oc2ccc(C(N)=O)cc2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1	146755048	IDLWOORAOHFVHT-UHFFFAOYSA-N	466.519	3.186	0	1	JGAF	
CCOC(=O)[C@H]1[C@@H](c2ccc(O)cc2)c2c(c3ccccc3oc2=O)O[C@@]1(O)C(F)(F)F	169291814	KUTHXJAISVWRNU-LUQKVYGDSA-N	450.365	3.453	0	1	JGAF	
O=C1NCCOC(=O)[C@H](Cc2ccc(F)cc2)C/C=C/C[C@H]1CC(=O)N(CCO)Cc1ccccc1	169313776	XZBPAIHDGFOOHV-SYUVZMNCSA-N	496.579	3.021	0	1	JGAF	
C[C@H]1CCC/C=C\[C@@H]2C[C@H](OC(=O)CCCC(=O)NCCCCCCO)C[C@H]2[C@H](O)/C=C/C(=O)O1	169354426	ZKZSNNPLPPNMIW-MSTGVKNYSA-N	493.641	3.353	0	1	JGAF	
Cc1ccc(C(=O)OC2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	202165328	RZFSTOKHKRDWHV-XMMPIXPASA-N	456.493	3.074	0	1	JGAF	
Cc1ccc(-n2nc(C3CCN(C4CCN(C)CC4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1	204781216	BGCILBBGANXECM-UHFFFAOYSA-N	499.623	3.144	0	1	JGAF	
O=C1[C@H]2[C@H]3C(c4ccc(O)cc4)=C(c4ccc(O)cc4)[C@@H]([C@H]2C(=O)N1c1ccccc1)[S@@]3=O	254073976	ATNIZSILVRCDMK-JQCLXLPHSA-N	457.507	3.328	0	1	JGAF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@H]3O)N(C(=O)c3cccnc3SC)C2)c1	299877626	HPQNRVGJGTWDMU-CWKRKGSWSA-N	499.633	3.032	0	1	JGAF	
Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccc(O)cc5)N4C[C@@H]3Cc3ccc(O)cc3)N2)cc1	473096967	COPXZYCXPMBOHT-SDHOMARFSA-N	496.611	3.411	0	1	JGAF	
CC(C)CCN1CC[C@@H](NC(=O)c2cc(Cn3c(=O)nc(O)c4ccccc43)ccc2F)C1	584905355	CHTZEODVNXPKCZ-GOSISDBHSA-N	452.530	3.140	0	1	JGAF	in-vitro
CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)N[C@H](C)CC)cc3)nc2c1	586937524	FYAGEFJZWLQSIG-OAHLLOKOSA-N	464.613	3.385	0	1	JGAF	
CCOC(=O)CCOCCCOCCc1nc2c(I)cnc(Cl)c2[nH]1	587569639	RRUXMDOOGXEACR-UHFFFAOYSA-N	481.718	3.135	0	1	JGAF	
CC(C)Oc1cc(-n2c(ON3C(=O)CCC3=O)ccc2ON2C(=O)CCC2=O)c(Cl)cc1Cl	587943411	ZULGYPMBHMXXIL-UHFFFAOYSA-N	496.303	3.457	0	1	JGAF	
CC(C)(C)NC(=O)[C@H](c1ccc(Cl)cc1)N(CC(=O)NCCO)C(=O)c1cc2ccccc2[nH]1	653688980	DMGKSOXXEYXSES-QFIPXVFZSA-N	484.984	3.028	0	1	JGAF	
COc1cc2c(cc1OC)[C@@]1(C[C@H]3CC(=O)NC[C@@H]3C1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963774091	DSOHFXVLLZXUPL-YAHRNXAISA-N	487.556	3.194	0	1	JGAF	
COc1ccc(-n2nc(-n3cnnc3)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1	1772594219	OYUYXQWALXKRRF-UHFFFAOYSA-N	483.532	3.181	0	1	JGAF	
Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cccc(C(=O)N(C)C)c2n1C/C(F)=C/CN	1857605464	SNHOXOFEINYVMA-PDGQHHTCSA-N	472.586	3.381	0	1	JGAF	
CCS(=O)(=O)N1CC2(CN(c3cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c3)C2)C1	1911577852	JGSFKMVRJDPUMA-UHFFFAOYSA-N	460.987	3.102	0	1	JGAF	
CC1CCN([C@@H]2[C@H](CN(Cc3ccc(F)cc3)Cc3ccc(F)cc3)O[C@H](CO)[C@H]2O)CC1	2356444691	FIWCUDWIKSXNDB-BKKFENPESA-N	460.565	3.188	0	1	JGAF	
CC=C(C)C(=O)OC[C@H]1O[C@H](OC(C)(C)[C@@H]2CC[C@@]3(C)CCC=C(C)[C@@H]3C2)[C@@H](O)[C@H](O)[C@H]1O	2356646818	PXRJSLMLULEIAQ-BLVNKNLNSA-N	466.615	3.261	0	1	JGAF	
C[C@H](CCCOS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356733860	BKZKSSHAWFCVDU-RCLXOORFSA-N	474.660	3.184	0	1	JGAF	
C[C@@H](CCC[C@@H](C)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)C[C@H](O)[C@H](O)C[C@@H]1C[C@H]3O	2356813419	CGPYXOCZBMZIIR-MHWKZZKPSA-N	466.659	3.446	0	1	JGAF	
COc1cc2nc(C3CC3)nc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c2cc1OC	96284478	MHFYXZJTMQZPBR-UHFFFAOYSA-N	454.552	3.035	0	3	JGAF	
O=C1CCCN1c1ccc(S(=O)(=O)N2C[C@@H]3ON=C(c4c(F)cccc4Cl)[C@H]3C2)cc1	205208977	NMWQQDJGFUZXOH-YJBOKZPZSA-N	463.918	3.030	0	3	JGAF	
O=C(NCCN1CCOCC1)c1ccc2c(c1)[C@H](NC[C@H]1CCCO1)CC1(CCCCC1)O2	777060	SBPNMHTVQSAAIA-FYYLOGMGSA-N	457.615	3.044	0	1	JGAF	
Cc1c2cnn(CC(=O)N3CCC(N4CCCCC4)CC3)c(=O)c2c(C)n1Cc1ccccc1	8965375	KAOKRQVOXDJMOE-UHFFFAOYSA-N	461.610	3.340	0	1	JGAF	
COc1ccc(-c2nc(C[S@](=O)CC(=O)NCCCN3C[C@H](C)C[C@@H](C)C3)c(C)o2)cc1OC	12469911	ACHKTXISANCDGT-HLIGVVEJSA-N	491.654	3.400	0	1	JGAF	
COc1ccc(NC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1	18283723	NAJVFJBNASDCOA-MBWAJUJLSA-N	469.003	3.232	0	1	JGAF	
COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(CC4=Cc5ccccc5C4)CC3)[C@H]1CO2	26655851	AQDOXXILINNVJB-GJZUVCINSA-N	461.562	3.073	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5cccc(Cl)c5)n4)c3)nc2n(CCC)c1=O	28564190	FBMNTUOAGVOQKV-UHFFFAOYSA-N	494.943	3.322	0	1	JGAF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)nc5)C[C@]4(C)[C@@H]3[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	34210885	WLKXGGQINZZHQK-QLMPHFMNSA-N	495.595	3.098	0	1	JGAF	
CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1F	40423699	YINRLTHGJXRNBU-ZDUSSCGKSA-N	451.347	3.076	0	1	JGAF	
CN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)c(Cl)c1F)C2)S(C)(=O)=O	40896293	ZZBIHVIORUVDDL-UHFFFAOYSA-N	467.881	3.424	0	1	JGAF	
Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)NC(C)C)c3)c2c1	66101461	FNYSDOWPXRIBND-KRWDZBQOSA-N	469.611	3.354	0	1	JGAF	
O=C(NCc1ccc(OCC(F)(F)F)nc1)[C@@H]1c2ccccc2C(=O)N1CCc1ccccn1	68196514	UQCPFMDHAKQEAO-NRFANRHFSA-N	470.451	3.474	0	1	JGAF	
CCCCOCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)CNC(=O)OCc1ccccc1	82198796	NFCZCZOTTDRGBN-GOTSBHOMSA-N	491.629	3.022	0	1	JGAF	
CC(=O)O[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1C(=O)O)c1ccccc1	95557074	VIQABRGEUVDMSR-ZEQRLZLVSA-N	474.513	3.147	0	1	JGAF	
Cc1ccc(CNC(=O)c2ccc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)nn2)o1	95593431	CFQCWHCUFFJKDW-UHFFFAOYSA-N	473.455	3.289	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCc2ccccc2-c2ccccc2)c2ccccc21	143864685	QCPJQMXVYTWZGB-CPJSRVTESA-N	496.571	3.485	0	1	JGAF	
COc1cccc(-c2cc3n(C)c(=O)c4ccc(-c5cccc(S(N)(=O)=O)c5)cc4n3n2)c1	169350936	PFSOOGFHQCJAQO-UHFFFAOYSA-N	460.515	3.176	0	1	JGAF	
CN(CC(F)(F)F)C(=O)c1ncccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1	169701868	LWQOCQLMEJCHQS-UHFFFAOYSA-N	472.431	3.169	0	1	JGAF	
CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CCC[C@H]5O)c4n3)nc2)CC1	169706841	JMKFDLUOTSBWIY-RBBKRZOGSA-N	458.570	3.392	0	1	JGAF	
COc1cc([C@@H]2Oc3cc(-c4oc5cc(O)cc(=O)c-5c(O)c4O)ccc3O[C@H]2CO)ccc1O	169716271	LFTHENPBYWXXAI-RDPSFJRHSA-N	480.425	3.116	0	1	JGAF	
CC(=O)C/C=C/NC(=O)CN1C(=O)[C@@H](CN2CCCCC2)N=C(c2ccccc2)c2ccccc21	169726177	FPXOBBGZGPTBCY-UEVZPOJISA-N	472.589	3.334	0	1	JGAF	
O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3ccc(C(F)(F)F)cn3)CC1)[C@H]1C=C[C@H]2[C@H]2CC[C@H]21	194943097	ZEIXKQRXYSHDPA-QPJCPEQFSA-N	488.554	3.446	0	1	JGAF	
CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4[nH]cnc34)cc2)CC1	221279805	LOJSEHLDDYXKCP-UHFFFAOYSA-N	456.568	3.377	0	1	JGAF	
O=C(c1cccc(Cl)c1-n1nccn1)N1CCOC[C@H]1Cc1cc(-c2ncon2)ccc1F	222111758	CGFVLVBFXFGDNF-MRXNPFEDSA-N	468.876	3.194	0	1	JGAF	
CNC(=O)CN1Cc2ccccc2N(C2CCN([C@@H]3CC[C@H]4CCCC[C@@H]4C3)CC2)S1(=O)=O	253952099	XSGXITVXIZLDNN-TXTKFYIRSA-N	474.671	3.123	0	1	JGAF	
COc1cc(C2=NO[C@@H](COCc3cn(Cc4cc(C)cnc4Cl)nn3)C2)cc(OC)c1OC	299860963	KCSOELGXWACUHU-GOSISDBHSA-N	487.944	3.419	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@@H]2O)N(C(=O)/C=C/c2ccccc2OCC)C1	299879901	LKOUGOAGYVWZAA-VKVYSTTRSA-N	458.599	3.304	0	1	JGAF	
Cc1cc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1C	586938973	YNOISDPZEFAMGO-MRXNPFEDSA-N	455.989	3.287	0	1	JGAF	
NS(=O)(=O)c1ccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c2c1	587171822	WYEMCWQUFZBIQN-UHFFFAOYSA-N	480.930	3.471	0	1	JGAF	
N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	587258521	MHVUSPHFIKDQTE-NRFANRHFSA-N	493.589	3.156	0	1	JGAF	
Cc1c(I)cnn1C[C@@]1(C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962693833	GRYSIAPUECTIIC-GDBMZVCRSA-N	497.230	3.468	0	1	JGAF	
Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(C(=O)C3CC3)cn4C)n2)cc1CN1C[C@@](C)(O)CO1	1772570354	QLSIKNVCSGLJIF-AREMUKBSSA-N	487.564	3.297	0	1	JGAF	
CC1(C)C=Cc2c3c(cc(Cl)c2O1)[C@]1(C[C@@]24NC(=O)[C@@]5(CCCN5C2=O)C[C@@H]4C1(C)C)C(=O)N3	2356673560	OYYJASXCEOMRMB-IDDBZYJTSA-N	481.980	3.394	0	1	JGAF	
O=C(Nc1nnc(C2CC2)s1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F	2632007	XWBZNRYIHZLLEP-QGZVFWFLSA-N	458.540	3.309	0	3	JGAF	
NCCCC[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCCCCCCNC1=O	13583414	NUMGTAZEZUDGNC-YADHBBJMSA-N	454.656	3.265	0	1	JGAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)c1ccccc1	13863375	VMTCEUXGAGRBNX-OZXSUGGESA-N	457.574	3.262	0	1	JGAF	
O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCOCC2)ccc2c1CCCC2	14964483	LTNJGAGBPOYXRU-UHFFFAOYSA-N	473.595	3.199	0	1	JGAF	
CS(=O)(=O)c1cc(F)cc(-c2cc(N3C[C@@H](N)[C@H](c4cc(F)c(F)cc4F)C3)ncn2)c1	36310984	UBXGPYOGZWQEDB-HNAYVOBHSA-N	466.460	3.035	0	1	JGAF	
COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C	40918445	PFCACWPWFMZAGL-HKUYNNGSSA-N	461.584	3.241	0	1	JGAF	
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3nccn3)c2)CCCCC1	58540942	OWCGQYLBTBEMDE-LOSJGSFVSA-N	483.563	3.403	0	1	JGAF	
O=C1CCCN1c1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1	58609152	IDVJJPKAQVFLME-HHHXNRCGSA-N	485.636	3.498	0	1	JGAF	
CC[C@@H](C)O[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H](CC(=O)NCCc1cccc2ncccc12)C(C)C	64373125	SUEDGOGFYWJFIM-QLQMMUPBSA-N	469.582	3.129	0	1	JGAF	
CC(C)(CNC(=O)[C@H]1CCCCN1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1	64549646	VKHOHKDBKMJNHL-HXUWFJFHSA-N	472.586	3.066	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)OC2CCCC2)CC[C@@H](N[C@@H]2CCOC[C@H]2F)C1	66098433	GUJFTIKXJGHRCG-VBSHAQDESA-N	465.610	3.262	0	1	JGAF	
CCn1nnc(-c2ccc(NC(=O)CSc3nnc(CNc4ccccc4)n3CC)cc2)n1	84691002	BJSCINZXQVENOL-UHFFFAOYSA-N	463.571	3.314	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccn1	95605185	DMVKAYHWAUNMSU-AXHZCLLHSA-N	474.561	3.136	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1cccnc1)[C@@H](C)CO2	95689958	WCPNWHOTSKXGIK-IEGUWTFLSA-N	482.581	3.077	0	1	JGAF	
CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)CCC)ccc2OC[C@@H]1C	95692706	RUFIKNIWNRYTLQ-FGSXEWAUSA-N	476.618	3.351	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)Cc1cccnc1	95701938	FWEUCOBQHUBFPY-RLSLOFABSA-N	488.588	3.065	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95710359	WAQQXPGJYYQJJP-JKSBSHDWSA-N	472.561	3.158	0	1	JGAF	
O=C(N[C@@H](Cc1ccccc1)Cn1cc(CN2C(=O)COC[C@H]2c2ccccc2)nn1)c1ccccc1	95784237	JSYSXDKSSLJACD-BDYUSTAISA-N	495.583	3.420	0	1	JGAF	
CCCC(=O)N1CCC2(CC1)CN(C(=O)C1CCOCC1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	95793638	LJPQFMDFJSEEEV-JOCHJYFZSA-N	483.609	3.139	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(OC)c4)cc3C(=O)N2C)O1	95891682	KVLHGMAWKBJDOE-NWSQWKLXSA-N	496.564	3.246	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC=C(c2nccnc2OC2CN(C(=O)c3nc4ccccc4[nH]3)C2)C1	96168852	RPTNLUYWYOIJJA-UHFFFAOYSA-N	476.537	3.281	0	1	JGAF	
CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@@H]1CN(Cc2cccc(N)c2)CCO1	114098878	WGEFJCRJDCFIIJ-VWLOTQADSA-N	453.583	3.316	0	1	JGAF	
C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1nccc(C(F)(F)F)n1	148732186	GBHBYZVPZVAWRJ-CYBMUJFWSA-N	473.459	3.198	0	1	JGAF	
CN(c1ccc(NS(=O)(=O)Cc2ccccc2F)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1	149047866	KJEPSVAGAQPMTH-GOSISDBHSA-N	481.557	3.149	0	1	JGAF	
C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCCC1)c1ccc(CNS(C)(=O)=O)cc1	169703310	YEVUHVYKRDXVSZ-OAHLLOKOSA-N	484.544	3.170	0	1	JGAF	
CCOC(=O)C(=O)Nc1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1	653833275	WPNWWHYUQGIOAY-UHFFFAOYSA-N	459.094	3.294	0	1	JGAF	
COC1=N[C@]23CN4CC[C@@](C)(O)[C@]14C[C@H]2C(C)(C)[C@@]1(C3)C(=O)Nc2c1ccc1c2C(=O)CC(C)(C)O1	653856152	APFAPJLFMNNAGZ-ITKQZBBDSA-N	493.604	3.063	0	1	JGAF	
COc1cc(Cn2cc(CNC(=O)c3cn4c(n3)sc3cc(C)ccc34)nn2)cc(OC)c1OC	1772619634	URBCBPYSYYOFJI-UHFFFAOYSA-N	492.561	3.453	0	1	JGAF	
COc1cc([C@@H]2Oc3cc(-c4oc5cc(O)cc(OC)c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1O	1772640807	APJWQVVJXRURIF-BWKNWUBXSA-N	494.452	3.467	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2nc(C(F)(F)F)co2)C[C@H]1c1ccccc1F	1772642521	BCATUFVDONBXRB-INIZCTEOSA-N	475.464	3.047	0	1	JGAF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCC(NCc4ccc(F)cc4)CC3)c(F)c2)C(=O)O1	1857594119	QBCQVWRYMUOBBV-NRFANRHFSA-N	458.509	3.185	0	1	JGAF	
CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(NS(=O)(=O)C4CC4)cn23)CC1	1857648170	NDLAYTHRPYKDAB-UHFFFAOYSA-N	488.013	3.223	0	1	JGAF	
COc1ccc(CN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N(C)C)cc32)cc1	758284	RKXYJEKDEHCOKF-QHCPKHFHSA-N	451.567	3.392	0	1	JGAF	
C[C@@H](n1cnc2cc(C(F)(F)F)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	841096	HCLPHMDXTWEVFQ-MPBGBICISA-N	465.382	3.434	0	1	JGAF	
CN(C(=O)c1ccc2c(c1)N[C@H](CC(=O)O)C(=O)N(CCc1ccccc1)C2)c1ccc(C(=N)N)cc1	3808303	WCZAIWWFRSMLCO-XMMPIXPASA-N	499.571	3.087	0	1	JGAF	
O=c1nc2n(c(=O)n1CCN1CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)CCC2	13447922	KUKXGQVUEPGPCV-UHFFFAOYSA-N	464.516	3.227	0	1	JGAF	
CCOC(=O)Cc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1	13607041	ITXJPDGGAJBZGX-UHFFFAOYSA-N	460.454	3.021	0	1	JGAF	
COC(=O)CC[C@@]1(C)[C@@H](C(C)(C)O)[C@H](O)C[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@@H]21)C(=O)OC4	14858257	LQLBJBHPDHBGLH-QYHJGOMPSA-N	476.566	3.095	0	1	JGAF	endogenous,in-man
CCCCOc1ncc(C(C)=O)cc1-c1nc(=O)c2nn(C3CCN(C)CC3)c(CC)c2[nH]1	14955604	VSENBPHLXIVGAC-UHFFFAOYSA-N	452.559	3.392	0	1	JGAF	
CC(C)(C)CC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)Cc2ccccc2)c1=O	25230487	WUKWDJSRRDLGRY-MOPGFXCFSA-N	457.596	3.172	0	1	JGAF	biogenic
CCc1ccc(S(=O)(=O)N[C@@H]2c3c(cccc3NC(=O)c3cccc(OC)c3)C[C@H]2O)cc1	28891382	AGZNYRSCRNIQLM-VWNXMTODSA-N	466.559	3.447	0	1	JGAF	
COC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H]1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1	45338349	PFPGRDFVUYCUFZ-RTWAWAEBSA-N	478.528	3.022	0	1	JGAF	
Cc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1c(=O)c(C)nc2ccccc21	45390216	XEMUADJVHGUZBQ-QHCPKHFHSA-N	454.530	3.380	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2ccncc2)C[C@H]1C	95679459	PFULQBXIWBNOGO-WYEJZRMESA-N	480.609	3.436	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)c1ccncc1	95701091	KFVGLEKSFCKGES-IECBHUPTSA-N	478.593	3.426	0	1	JGAF	
O=C(NN1[C@H]2CC[C@@H]1C[C@H](OC(=O)Cc1ccccc1)C2)NS(=O)(=O)c1ccc(Cl)cc1	100971018	JLAXGKPNMOZKMF-BWTSREIZSA-N	477.970	3.024	0	1	JGAF	
CC(C)(O)CNc1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1	114768252	OMXRIULZSCDLMI-UHFFFAOYSA-N	458.526	3.219	0	1	JGAF	
O=C(NCCN1CCOCC1)Nc1cccc(-c2ccc3nc(NC(=O)C4CC4)sc3n2)c1	116891685	NVIJYBFQLMPXOI-UHFFFAOYSA-N	466.567	3.161	0	1	JGAF	
O=C(O)CC[C@H](NC(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H](CC(=O)O)C1	144446685	XTHLTIMASWPNRH-OFNKIYASSA-N	480.561	3.349	0	1	JGAF	
O=C(C[C@H]1CCCOC1)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1	147533247	UIWGASRGCHQVHR-VSKRKVRLSA-N	457.615	3.419	0	1	JGAF	
COc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CCC3)cc1	214200268	OITDSANKDADZMS-MHMIHQHRSA-N	450.984	3.271	0	1	JGAF	
COc1cccc2cc([C@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12	219870149	XOOLORDUKXZNOY-HNNXBMFYSA-N	454.490	3.115	0	1	JGAF	
C[C@H]1C[C@]2(OC(=O)/C=C\c3ccccc3)C(=O)[C@@]3(C)[C@H]4[C@H](CC[C@@]3(C)[C@H](O)[C@H]2[C@H]1O)C(C)(C)[C@@H]4O	255214293	GYAAJCZJHMMJNM-NXIRRYCVSA-N	482.617	3.382	0	1	JGAF	
CS(=O)(=O)c1ccc(-c2cnn3c2N[C@@H](c2cccc(S(=O)(=O)C4CC4)c2)CC3)cc1	473152173	SIZOTOHGCUOCIB-OAQYLSRUSA-N	457.577	3.447	0	1	JGAF	
NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CN2CC[C@@H](O)C2)cc1	473179058	AHAABXCPZANMRP-OAQYLSRUSA-N	487.585	3.380	0	1	JGAF	
CCOC(=O)/C=C1\SCC(=O)N1C[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1	587413243	FXWAKGXQYJRDMS-XFOXHJFNSA-N	452.532	3.418	0	1	JGAF	
CCc1ccc([C@H]2c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)cc1	961947200	FCGGIDXLOHZDEF-QKDODKLFSA-N	485.584	3.030	0	1	JGAF	
C/C(=C\[C@]1(C(F)(F)F)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21)NNC(N)=S	962639372	QIQRCPYZFSDNGM-OPYZQMCBSA-N	461.557	3.433	0	1	JGAF	
Cc1c(C(=O)N2CC[C@@]3(CCCCN3C(=O)OC(C)(C)C)C2)cnn1-c1nc(O)c2c(n1)CCC2	1857594990	WXITUPGMPCESGK-VWLOTQADSA-N	482.585	3.171	0	1	JGAF	
CC(=O)N[C@@H](CSC(=S)NCCCP(=O)(OCC(C)C)OCC(C)C)C(=O)O	1857651886	PSEQDRDWNLYFIV-HNNXBMFYSA-N	456.567	3.112	0	1	JGAF	
O=P(Oc1ccccc1)(Oc1ccccc1)OC1[C@H]2OC3(c4ccccc4)OC([C@H]2O)[C@@H](O)[C@H]1O3	1911580587	RIGSRZAPBWPRHA-BMURCVLKSA-N	498.424	3.366	0	1	JGAF	
COc1ccc(CNC(=O)[C@H]2CCC[C@@H](NC(=O)c3nc4ccccc4s3)CN(C)C(=O)C2)cc1	2356302592	ZLQSJKYKSJZZHC-RBUKOAKNSA-N	494.617	3.368	0	1	JGAF	
CC(C)=CC(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@@]1(O)[C@H](O)[C@@]1(C)CC[C@@H](O1)C(C)(C)C=C[C@H](C)C2=O	2356524614	LWBOLXISYJZCPC-FFXTYQHASA-N	450.572	3.078	0	1	JGAF	
CC(C)[C@](O)([C@H](C)O)[C@@H]1C=C([C@@H]2[C@H](O)C[C@@H]3C4=CC[C@@H]5C[C@H](O)CC[C@]5(C)C4=CC[C@]32C)C(=O)O1	2356711508	BCQKZVCGNCPRHW-RJBMQWFHSA-N	486.649	3.437	0	1	JGAF	
COCCCNC(=O)c1nc2ccccc2c(=O)n1NC(=O)Nc1c(Cl)cccc1Cl	8616586	BBDLZGLWOWOLQG-UHFFFAOYSA-N	464.309	3.245	0	3	JGAF	
CCc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)CC1	9116844	YSLRWOGFRUXEFU-UHFFFAOYSA-N	471.579	3.034	0	3	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Cc3ccccc3)c2O[C@@H]1CN(C)CC1CC1	61948298	IZYKCQVLGLOIQJ-WZOHSFFVSA-N	479.621	3.430	0	3	JGAF	
COC(=O)[C@H](C(C)C)N1CCc2nnn(CC3CCCCC3)c2-c2ccccc2S1(=O)=O	96019441	SFCKJCKMWYIBEP-NRFANRHFSA-N	460.600	3.270	0	3	JGAF	
COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NS(=O)(=O)c4cccs4)C[C@H]2C(=O)N3)cc1	3840433	OESGIPWPVNZILS-UWJYYQICSA-N	497.598	3.328	0	1	JGAF	biogenic
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)cc1OC	4080759	YFPTUSJKPFFGBS-JXFFTOSBSA-N	469.582	3.385	0	1	JGAF	
CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CNC(=O)C[C@H]2CCCN2)cc1	14974822	NZARGXNGHFPICY-MRXNPFEDSA-N	497.983	3.316	0	1	JGAF	
COc1ccc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1OC	26822191	PCYFGGBXPASOJI-OFNKIYASSA-N	486.590	3.388	0	1	JGAF	
C[C@@H]1C[C@@H]2[C@H]3CCC4=Cc5c(cnn5-c5ccnc(F)c5)C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	34867417	QFXMZPMETHFAKP-WAPSVUTMSA-N	495.595	3.098	0	1	JGAF	
CN(C)CCNC(=O)c1cc(NC(=O)c2cccc(N(C)C)c2)cc(-c2nc3ncccc3o2)c1	40892879	YLTHCQVGKZOWMF-UHFFFAOYSA-N	472.549	3.500	0	1	JGAF	
Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(C(=O)N5CCN(C)CC5)cnn4c3N)cc2)c1	40913436	BSTICKGSJGHOBO-UHFFFAOYSA-N	484.564	3.319	0	1	JGAF	
CC1=C(C)[C@H](O)O[C@@H]([C@](C)(O)[C@@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	44086424	SXRVZKCSEISBAO-NMIVUUNLSA-N	472.622	3.287	0	1	JGAF	
CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21	82173515	HTYDGBJWZNKXKK-BJLQDIEVSA-N	461.628	3.183	0	1	JGAF	
CC(C)Cc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)COc1ccccc1)C3	82196279	PRPMWDUIUOKRDN-UHFFFAOYSA-N	462.472	3.449	0	1	JGAF	
CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc([S@@](C)=O)c(F)c2)CC1	95578160	NLNQDGOWAKZUFC-YTTGMZPUSA-N	462.547	3.436	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95717027	NKLSEYRUEMFGSG-YCRNBWNJSA-N	474.623	3.299	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C)O3)cc1	95849764	SUNAOXUOVNSLFK-GGUMNFRJSA-N	484.597	3.050	0	1	JGAF	
CCC(=O)N1[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]1[C@@H](C(=O)N[C@@H](C)c1ccccc1)[C@@H]2CO	95880468	BWKMJYKQFNAEFK-OPKMAUGESA-N	475.589	3.193	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)Nc3ccccc3)O[C@@H]1CO2	95888428	NKUSEJOADMVQCK-SYYKKAFVSA-N	466.538	3.237	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2)C1CCC1	95899588	LZDDXNBPWKIZEF-WFHOOFKDSA-N	476.573	3.395	0	1	JGAF	
Cc1c(-c2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)oc2c(C=O)c(O)c(Cl)cc12	165087556	KWYDYBCEASGQDG-UHFFFAOYSA-N	470.909	3.002	0	1	JGAF	
O=C1N=C[C@@H](C(=O)NCCCN2CCC(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)N1	169716453	MEJWDFXNVSXWGU-XMSQKQJNSA-N	455.509	3.197	0	1	JGAF	
CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2nc(Br)c[nH]c-2n1	586938105	USRIEYOYCFLPDZ-GFCCVEGCSA-N	470.418	3.457	0	1	JGAF	
Cc1cc(-c2nc3c(S(=O)(=O)N(C)C)cccc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F	587125373	PTPFRYHRUSKWTE-UHFFFAOYSA-N	462.475	3.050	0	1	JGAF	
CN1C=N[C@@H]2[C@H]1C(=O)N(CCCC[C@@]1(C)CC(=O)c3ccc4c(c3O1)CCCC4)C(=O)N2C	587519254	WXIPEFKLMGOQKJ-XTJBDQBJSA-N	452.555	3.022	0	1	JGAF	
CCn1nc(C)c([C@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C	587581794	MUQVZTQOAQHQQF-BWKNWUBXSA-N	464.474	3.215	0	1	JGAF	
COc1cc(O)cc2c1[C@]1(N[C@H](C(=O)O)Cc3cc(C)c(O)cc31)C(c1ccc(O)cc1)=CO2	963558010	ZGNUUTYORNZTFG-RXFWQSSRSA-N	461.470	3.396	0	1	JGAF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@H](c2ccc(O)cc2Cl)N1	963665222	GOAYZDJRFOMQCC-VABKMULXSA-N	466.921	3.167	0	1	JGAF	
COC(=O)C(C(=O)OC)[C@H](C[C@@]1(c2cccs2)c2c(cnn2C)CCN1C)c1ccccc1OC	963954059	GHWKCILOCGRHBJ-NIYFSFCBSA-N	497.617	3.358	0	1	JGAF	
COc1c(-c2ccccc2)cc(O[C@@H]2OC(C(=O)O)=C[C@@H](O)[C@@H]2O)c(-c2ccccc2)c1O	2356704708	DWAQMWPHCVWJMI-FTGWLVSGSA-N	450.443	3.160	0	1	JGAF	
CC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@H](Nc4nccc(-c5ccco5)n4)CO[C@@H]23)c1	2356832969	IECQDQHXLONTHA-WLRLJWMZSA-N	450.451	3.135	0	1	JGAF	
CCC(=O)N1CCc2cc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N3CCc4ccccc43)ccc21	4110591	KOANRCWRVOWUGX-OAQYLSRUSA-N	469.607	3.268	0	3	JGAF	
COc1ccc(-c2csc(N[C@@H](CO)c3nc4ccccc4n3CCOCCO)n2)cc1	12490018	POQOHFMZLBEHIM-IBGZPJMESA-N	454.552	3.323	0	3	JGAF	
COc1cc2c(c(OC(C)=O)c1OC(C)=O)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2	1589461	VHMHTUVWMWRGOR-SFHVURJKSA-N	471.531	3.418	0	1	JGAF	
COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccccc3F)oc12	2604198	RONGYSLWPOUHLJ-RTWAWAEBSA-N	452.482	3.484	0	1	JGAF	
C[C@H]1C[C@@H](C)CN(C(=O)c2cc(-c3ccccn3)nc3ccc(S(=O)(=O)N4CCOCC4)cc23)C1	8813870	UZEPKKYLPKGKSU-KDURUIRLSA-N	494.617	3.436	0	1	JGAF	
Cc1ncc([C@H](CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)cn1	13975801	LIFIBSDQAZPDID-FQEVSTJZSA-N	451.571	3.358	0	1	JGAF	
CC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(c(O)cc3c2CN([C@@H](CO)C(=O)O)C3=O)C[C@H]1O	14710450	BWPFIDWJPVFHKS-KCIINMGCSA-N	473.566	3.321	0	1	JGAF	
Oc1cc(O)c(-c2c(O)c(-c3c(O)cc(O)cc3O)c(O)c(-c3c(O)cc(O)cc3O)c2O)c(O)c1	14722790	JTQQTZLITQEGRL-UHFFFAOYSA-N	498.396	3.155	0	1	JGAF	biogenic
C[C@H]1C[C@@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)N2CCOCC2)C1	24978180	DELARNBPJXTDBD-IYBDPMFKSA-N	480.403	3.145	0	1	JGAF	in-vivo
C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)CC1CCCCC1	26376952	RDDQNTHNSQSBAC-VLCRHTCISA-N	475.630	3.075	0	1	JGAF	
O=C(Oc1ccc[n+]([O-])c1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1	28001549	UKSAPYJYAHEGIE-HSZRJFAPSA-N	450.926	3.373	0	1	JGAF	
O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2cccc3ccccc23)CC1	28705139	QZBNILKTCYTYGS-UHFFFAOYSA-N	460.559	3.015	0	1	JGAF	
CCCN(CCCc1ccc(F)cc1)C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1	29039051	CLDHNRFYDLODMW-JPYJTQIMSA-N	483.592	3.232	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2[C@H]2c4ccc(Cl)cc4CCN2C3=O)cc(OC)c1OC	34799830	XKMZDPUECWRNRR-XQBPLPMBSA-N	498.963	3.438	0	1	JGAF	
O=S(=O)(c1c(Cl)nc2sccn12)n1ccc2ncc(-c3cnn(C4CCNCC4)c3)cc21	43013831	IHQDEVWBUXDZQZ-UHFFFAOYSA-N	487.998	3.424	0	1	JGAF	
Cc1c(Cl)cccc1N1CCN(C[C@@H](O)CNC(=O)c2nc(C)n(C3CCCC3)c2C)CC1	72106082	KBITZJYKTLYEFQ-NRFANRHFSA-N	474.049	3.490	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)Cc2ccccc2OC)C1	82198156	PGKUPUOSNTXFML-YCUIJWHHSA-N	468.594	3.262	0	1	JGAF	
COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)C4CC4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95603730	UMADZZSLFLIMQW-MVYHEMRASA-N	495.620	3.396	0	1	JGAF	
CCCC(=O)N1CC2(CCN(C(=O)NC(C)C)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	95662439	PMJWCJFWPKRPQJ-NRFANRHFSA-N	470.614	3.314	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C	95681055	MZKHETAQBTVJKU-KCYKTTMJSA-N	484.597	3.451	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)Cc1cncnc1	95700923	NMRVLNAEBWXLOZ-WZOHSFFVSA-N	496.633	3.044	0	1	JGAF	
CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95848399	DGSOXKKLHVIDDH-XHOYROJHSA-N	492.661	3.231	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCOCC2)[C@H](CO)N3)c1	95877877	MQTHPSMBBORNSM-TUSQITKMSA-N	463.578	3.158	0	1	JGAF	
CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO	95898943	IMMALVOVYMCCKV-PWHSHALESA-N	495.617	3.321	0	1	JGAF	
COc1ccc(-c2nnc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)o2)cc1	96923043	XRZXGBVLCJONEN-UHFFFAOYSA-N	479.356	3.019	0	1	JGAF	
CCO/C(O)=C1\C(COCCn2cc(N)nc2O)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	100021937	WMYWIQOLAREHHE-QGWGWZPUSA-N	490.944	3.332	0	1	JGAF	
CC(C)NC(=O)c1c(CS(=O)(=O)c2ccc(Cl)cc2)noc1C(=O)NCc1ccccc1	103209585	XBOFYQBRDVQGTM-UHFFFAOYSA-N	475.954	3.370	0	1	JGAF	
COCCNc1cc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)ccn1	166986190	VIDVOURISMXBLG-UHFFFAOYSA-N	471.521	3.046	0	1	JGAF	
CCOC(=O)[C@@]1(CC)N[C@@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	169295619	YSWQHCQXQIVKLU-LAWREARLSA-N	494.544	3.068	0	1	JGAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NCC(=O)N3CC[C@@H](O)C3)no2)cc1C#N	202713083	KQXOGRUVHYXXAQ-AUSIDOKSSA-N	487.560	3.233	0	1	JGAF	
CCN(CC)S(=O)(=O)c1ccc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c2c1	586945194	BDGJJNBZUZYGJM-UHFFFAOYSA-N	494.620	3.393	0	1	JGAF	
COc1cc2c3c(c1)O[C@@](c1ccc(C(=O)O)cc1)(c1cc(C(=O)O)ccc1C(=O)O)[C@@H](C2)C3=O	587452465	VACGRLYHRYZDTF-SIBVEZHUSA-N	474.421	3.481	0	1	JGAF	
CC(C)(C)OC(=O)N1CCN(CC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)CC1	587661935	UCKFVIANPPNLFC-UHFFFAOYSA-N	466.513	3.396	0	1	JGAF	
COc1ccc(C(=O)Nc2c(C(=O)N3CCN(c4ncccn4)CC3)oc3ccccc23)cc1OC	621485717	HMXIVJSNEPAXCZ-UHFFFAOYSA-N	487.516	3.455	0	1	JGAF	
COc1cc([C@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4OC)ccc3O[C@H]2CO)ccc1O	653890227	CYDDBSYUEBEEFA-XUZZJYLKSA-N	494.452	3.467	0	1	JGAF	
O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@H](c3cc4cc5c(cc4nc3O)OCCO5)N12	962667383	NRHCZGGGASTAJK-ATIYNZHBSA-N	457.486	3.448	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccc(CO)nc2)c1	1772593392	HZUUMTIQTOBDPQ-GOSISDBHSA-N	474.439	3.358	0	1	JGAF	
COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C(N)=O)c4)[C@@H](Cc4ccccc4)C3)cc2c1	1857609122	LWCIVEZCRCBRKV-QHCPKHFHSA-N	496.567	3.371	0	1	JGAF	
CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C(=O)N4CCSCC4)cc3)c(F)c2)C(=O)O1	1857624632	GXBJXPAFIVYJSV-IBGZPJMESA-N	457.527	3.143	0	1	JGAF	
O=C(NCCCC[C@H](NC(=O)OCc1cc(=O)oc2cc(O)ccc12)C(=O)O)OCc1ccccc1	1911579114	HMTUFGJFSNPCTQ-FQEVSTJZSA-N	498.488	3.275	0	1	JGAF	
Cc1cc(C(=O)N[C@@H]2CCC[C@H](C(=O)N(C)Cc3cccnc3)CC(=O)N(C)C2)c(C(F)(F)F)o1	2356299114	XMXHJACDRVWJLF-ZWKOTPCHSA-N	494.514	3.407	0	1	JGAF	
CC(=O)O[C@@H]1O[C@H]2OC(=O)C[C@@]1(OC(C)=O)[C@@H]2[C@]1(C)CCC2=C([C@H]1C)[C@H](O)CCC2(C)C	2356592944	QMXQKZOKYZMRDK-XCMKCAPFSA-N	450.528	3.011	0	1	JGAF	
C[C@H](CO)C1=C2[C@@H]3C[C@H](O)C(COC(=O)c4ccccc4)=C[C@H](O)[C@]3(C)CC[C@@]2(CO)CC1	2356721140	VNIWCINJZQJXFB-AACWJWMLSA-N	456.579	3.009	0	1	JGAF	
COc1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)CCc2ccc(Cl)cc2Cl)cc1	61904037	ISZRDDQLBXPJFA-OAQYLSRUSA-N	485.389	3.431	0	3	JGAF	
COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc(-c4ccccc4)cc3c2=O)CC1	602407	YCSBRVKGUOPSQB-UHFFFAOYSA-N	462.575	3.249	0	1	JGAF	
CNC(=S)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21	756346	JUZBGHRIJDKWLY-HSZRJFAPSA-N	496.677	3.357	0	1	JGAF	
O=C1[C@H]2C3CCC(CC3)[C@@H]2S(=O)(=O)N1CCCCC1CCN(c2cncc(Cl)n2)CC1	25983438	PNEZNKCZOFEWRP-QGWLNKKWSA-N	467.035	3.494	0	1	JGAF	
C[C@@H](O)C(=O)N/C(=C\c1ccc(Oc2ccccc2I)cc1)C(=O)O	28477538	FOKZWUBBPCJDNY-MKVLZVNKSA-N	453.232	3.006	0	1	JGAF	
C[C@@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	29485930	YVGGDTRDSZOCFO-JLCFBVMHSA-N	472.883	3.102	0	1	JGAF	
O=C1COc2cc3c(cc2N1)[C@@H](N1CCC(NC(=O)c2cc(=O)c4ccc(F)cc4o2)CC1)CC3	36351730	YNFBUKHNBHSFFK-FQEVSTJZSA-N	477.492	3.145	0	1	JGAF	
COC(=O)c1ccc(C(=O)Nc2nc3ccccc3n3c(=O)n(-c4ccc(OC)cc4)nc23)cc1	40939643	HHWJIRLIHUBABC-UHFFFAOYSA-N	469.457	3.081	0	1	JGAF	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OS(=O)(=O)O)CC[C@]34CO)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1	49112972	ARJYDXCDFCJGCS-KLAFWMLLSA-N	482.595	3.041	0	1	JGAF	
CC(=O)c1cc(N2CCOCC2)cn2c(=O)c(O)c(-c3ncc(Cc4ccc(F)cc4)s3)nc12	58583548	SQDADGJPZWUINX-UHFFFAOYSA-N	480.521	3.293	0	1	JGAF	
O[C@](CN(Cc1cn(Cc2cccc(Cl)c2)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F	64510493	HMIJBDXGBUCLSC-XMMPIXPASA-N	499.953	3.402	0	1	JGAF	
NC(=O)c1cccc(CNC(=O)c2ccc3c(c2)nc(Nc2ccccc2)n3CCN2CCOCC2)c1	82191420	ZZLUGXRPPZQOND-UHFFFAOYSA-N	498.587	3.141	0	1	JGAF	
O=C([C@@H]1C[C@H](N2CCC(c3cc(C(F)(F)F)nn3-c3ccccc3)CC2)CN1)N1CCSC1	95607136	CYNIHEXFNGMKLP-OALUTQOASA-N	479.572	3.334	0	1	JGAF	in-vitro
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)CC1CC1	95701156	KQHBUOPQWHUOND-YZZKKUAISA-N	476.639	3.281	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(OC)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95716130	SCWUVFNDIDQAIG-IXFSTUDKSA-N	484.597	3.029	0	1	JGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CCC(F)(F)F)O1)N1CCC(Cc2ccccc2)CC1	95886976	YGBVORFUQJJSMO-KEZOAJOQSA-N	498.586	3.420	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccs4)cc3C(=O)N2C)O1	95892544	AADYUHWQMPUAHI-YVWKXTFCSA-N	471.579	3.297	0	1	JGAF	
Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(O[C@H]4CCOC[C@H]4O)ccc3F)nnc12	145787460	CGVKAVIVXCNQGT-CVEARBPZSA-N	463.391	3.334	0	1	JGAF	
CC1=CCC[C@H]2[C@@]1(C)[C@@H](O)[C@H](O)[C@](C)(OC(=O)c1cccnc1)[C@]2(C)/C=C/C1=CC(=O)OC1	198920124	XLEHTOMOBAVLIL-GLTZHHDWSA-N	453.535	3.141	0	1	JGAF	
O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCCCC4=O)cc3NC[C@@H]12)c1ccc(Cl)s1	299828985	YLODSBOGZDCFBJ-HOTGVXAUSA-N	460.943	3.468	0	1	JGAF	
CC(C)(O)[C@H]1CC[C@H](Nc2nccc(-n3ncc4c(OCCCS(C)(=O)=O)cccc43)n2)CC1	299845622	MSNLSSCFMUKCNV-IYARVYRRSA-N	487.626	3.371	0	1	JGAF	
CCS(=O)(=O)c1ccc2nc(-c3ccc4ncc(I)n4c3)[nH]c2c1	587188427	SJAPAMSCPLDZOD-UHFFFAOYSA-N	452.277	3.276	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(C(N)=O)cc3)c(=O)c3ccccc23)c(O)c1	587666046	YSDONCFBNUNYAU-UHFFFAOYSA-N	456.502	3.403	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)[C@H]3CN4CCC[C@H]4CO3)c(=O)c3ccccc23)cc1OCC	587670903	VKTPJTBJJPJVIQ-FDDCHVKYSA-N	463.534	3.364	0	1	JGAF	
C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(CCO)c4)cnc3N)nc3ccccc32)c1	653897417	KCMPEKMMIZIXJG-UHFFFAOYSA-N	466.505	3.045	0	1	JGAF	
CC[C@]1(C(=O)O)CN(C(=O)OCc2ccccc2)CC[C@]12N[C@H](C(=O)O)Cc1cccc(F)c12	962896336	LZWKIEQUASOPPB-QTLGCAHFSA-N	470.497	3.143	0	1	JGAF	
COCOCC[C@H](NC(=O)OC(C)(C)C)[C@@]1(CF)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962966887	BAACJPZJADQUSB-VFCRVFHLSA-N	496.910	3.286	0	1	JGAF	
C[C@H](OCc1ccccc1)[C@H]1N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963670394	ZRLVSBGEVRIMRA-YCYYUTJKSA-N	474.557	3.365	0	1	JGAF	
CC(C)Nc1cc(-n2ncc3cc(Br)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O	1772605634	SXZNJGZYTHGZCA-MRXNPFEDSA-N	479.354	3.237	0	1	JGAF	
CC(C)[C@H](O)C=C[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356380841	SKNLGWKCGJLAJY-ZPROMTQTSA-N	450.660	3.272	0	1	JGAF	
COc1ccc(CN2CCN(c3ncc(C(=O)NCc4ccc(OC)c(OC)c4)o3)C2=O)cc1	205215381	AQGFSJDBALHEIW-UHFFFAOYSA-N	466.494	3.073	0	3	JGAF	
N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	4393675	XNPYGVCNHOXQRJ-DSITVLBTSA-N	494.528	3.455	0	1	JGAF	
COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(CC4=Cc5ccccc5C4)CC3)[C@@H]1CO2	26655846	AQDOXXILINNVJB-BKMJKUGQSA-N	461.562	3.073	0	1	JGAF	
C[C@H](c1ccccc1)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O	26657219	CVTQKTZYWUYCJJ-DKLXNKCPSA-N	496.500	3.363	0	1	JGAF	
COc1ccc(CSc2nc3cc(Cl)c(Cl)cc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	38802610	XPZIKFPIPIIHRZ-NCXUSEDFSA-N	471.362	3.256	0	1	JGAF	
CC(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(O)cc3)s2)C(=O)O)CC1	40896076	ZVKAVYCKILWYEA-LJQANCHMSA-N	482.580	3.109	0	1	JGAF	
COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C(N)=O)C(C)C)cs1	82070195	HDXXGWVDCVUEET-HXUWFJFHSA-N	481.578	3.439	0	1	JGAF	
COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCc4ccccc4)C[C@@H]3C(=O)NCCO)ccc2c1	82192157	OPSQJKJRWWOVMH-AFWDCEBSSA-N	476.573	3.247	0	1	JGAF	
O[C@H](COc1ccc(C2=Cc3ccc(OC[C@H](O)CN4CCCC4)cc3OC2)cc1)CN1CCCC1	95604959	SIINNIPZGWFTLB-IZZNHLLZSA-N	494.632	3.291	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2ncc(-c3cccnc3)cc2C1=O	95702001	VVPBFVZIGKKTGA-YDIMBITNSA-N	480.609	3.402	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@H]1CN(C)C(=O)C1CCCCC1	95703075	XEVVMKRQKRWBDJ-IECBHUPTSA-N	480.609	3.402	0	1	JGAF	
C[C@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)C[C@H](O)[C@@H](O)C[C@H]1C[C@H]3O	118924672	HULTZIXIJZAWNK-VMKLICLTSA-N	452.676	3.353	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	299884105	SMZIYPBONFSEPY-SDKNHQJTSA-N	471.510	3.227	0	1	JGAF	
COC1CCC2(CC1)NC(=O)[C@@](O)(c1cc(C)ccc1C)[C@@]21CC(=O)c2cc(C)cc(N)c2O1	587398899	GKYJOFFVKWSWLT-NAWQGVLPSA-N	464.562	3.243	0	1	JGAF	
CN1CCN(S(=O)(=O)c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)CC1	587609748	VZBWLEIQHLOZIO-RDGATRHJSA-N	480.542	3.031	0	1	JGAF	
CS(=O)(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1	653793701	XVXBQKDPTXIBIP-UHFFFAOYSA-N	464.551	3.464	0	1	JGAF	
CCOC(=O)[C@H](C(C)=O)[C@@H](C(=O)OCC)[C@]1(C)c2ccsc2CCN1Cc1cccn1C	962394767	BFSVLVNBSPORMU-DPLHUUCSSA-N	460.596	3.308	0	1	JGAF	
Cc1c(O)ccc2c1[C@@](C)(c1ccccc1NS(=O)(=O)c1cccs1)N[C@H](C(=O)O)C2	963487200	CLGSXXKOJCVYFC-HTAPYJJXSA-N	458.561	3.425	0	1	JGAF	
CC(C)n1cc(C(=O)c2ccnc(NC(=O)Cn3cc(C(F)(F)F)nn3)c2)c2cnccc21	1772626505	KYJHITBKZSHYDI-UHFFFAOYSA-N	457.416	3.492	0	1	JGAF	
CCn1nnc(=NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)[nH]1	1857595996	GAYCJTWIFXKMLS-UHFFFAOYSA-N	467.533	3.021	0	1	JGAF	
Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2ccc(OCc3cc(F)cc(F)c3)cc2oc1=O	1911571757	UZKNLEFOUIHPGP-UHFFFAOYSA-N	482.439	3.256	0	1	JGAF	
CCN1[C@H]2O[C@H]3CC[C@@]2(C)[C@H]2C[C@@]4(O)[C@H]1[C@]32[C@@H]1C[C@H]2CC[C@@]4(O)[C@H]1[C@H]2OC(=O)C=Cc1ccccc1	2356450951	OWNAHFPYWRUSLG-MKLFBHMPSA-N	491.628	3.369	0	1	JGAF	
CC(=O)OC[C@@]12[C@H](O)[C@@H](OC(C)=O)C[C@@H](C)[C@]13C[C@H](C[C@H]2OC(=O)c1ccccc1)C(C)(C)O3	2356581335	SJCCUQCEQOTXML-XJLFNZLKSA-N	474.550	3.052	0	1	JGAF	
C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(=NCc3ccccc3)[nH]c1[C@H]2CC(=O)NC1CC1	2356639509	SUPXSJCACMJJGY-VQSORVGOSA-N	469.651	3.261	0	1	JGAF	
CC[C@H](C)N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(C)cccc43)[C@H]2C1=O	2356748138	XMLKRHTXDCOGTH-FVPDZNKASA-N	456.546	3.238	0	1	JGAF	
COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCN2CCOCC2)=N[C@H]1CCc1ccccc1	36379145	NXVAJIWWOKSPAD-VWLOTQADSA-N	476.621	3.228	0	3	JGAF	
CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@]12C	61959541	XVWUEGZUYMLQTB-CWMLTSOLSA-N	454.454	3.304	0	3	JGAF	
CC(=O)N1CCC2(CC1)C[C@@H](NC[C@@H]1CCCO1)c1cc(C(=O)NCc3ccccc3N)ccc1O2	787859	ZAODWGLUKHGWGR-WIOPSUGQSA-N	492.620	3.172	0	1	JGAF	
CCOc1ccc(CCNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)cc1	788759	VTRZBGMBCAUDHE-ZCYQVOJMSA-N	474.561	3.034	0	1	JGAF	
CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C	13516114	NXGZZULJXIPNGC-KSZLIROESA-N	485.503	3.063	0	1	JGAF	
CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1	13833730	RFLQJGASGWLMCH-VXKWHMMOSA-N	466.578	3.376	0	1	JGAF	
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1ccc(Cl)cc1)O2	14966388	HOBWYNFQYPRIDL-VWLOTQADSA-N	494.983	3.301	0	1	JGAF	
CN(C)c1ccc([C@@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C[C@@H]2N)cc1	27409149	DTFGNLLKQWLDOU-PXNSSMCTSA-N	468.504	3.310	0	1	JGAF	
CCO/C(O)=C1\C(COCCNC(C)(C)C(N)=O)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	27655990	SVBRWGYRLTVVPJ-QGWGWZPUSA-N	493.988	3.001	0	1	JGAF	
Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccc3c(N)noc3c2)c1	28709892	YQPZEPGVMQMDQI-UHFFFAOYSA-N	493.955	3.150	0	1	JGAF	
CC(C)CNC(=O)C1(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CCCC1	28822914	BLJCHCQOTFBOAT-HSZRJFAPSA-N	460.578	3.275	0	1	JGAF	
CC(=O)O[C@@H]1CC[C@@](C)(O)[C@@H]2O[C@H](C[C@@]1(C)O)[C@H](C(C)C)[C@H]2OC(=O)/C=C/c1ccccc1	35454822	YJYNHMDZMPPIJI-QSCAJYJDSA-N	460.567	3.269	0	1	JGAF	
COC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@H]1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1	45338353	PFPGRDFVUYCUFZ-SFTDATJTSA-N	478.528	3.022	0	1	JGAF	
C[C@@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1	45358485	KHXPSURTKBYAGR-NRFANRHFSA-N	467.577	3.270	0	1	JGAF	
O=C1c2ccccc2C(=O)N1CCN(CCN1C(=O)c2ccccc2C1=O)Cc1ccccc1	73314270	PLLNVXHAJVXNKA-UHFFFAOYSA-N	453.498	3.081	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(Cc2cncnc2)C[C@@H]1C	95690246	DRUGZYWRQAVALM-AXHZCLLHSA-N	498.628	3.013	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)C(=O)c1ccncc1	95701638	WODRPUOJJLEBDV-GGUMNFRJSA-N	492.551	3.275	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cc(F)cc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21	95888486	RHORCFGZVVYMBQ-YVWKXTFCSA-N	460.433	3.072	0	1	JGAF	
COc1cnc(-c2cccn3nc(Nc4ccc(C5CCN(CC(=O)N(C)C)CC5)cc4)nc23)cn1	96169791	WFNKRYLLLYURQX-UHFFFAOYSA-N	486.580	3.206	0	1	JGAF	
O=C(NC1CCCCC1)[C@H]1N(C2CC2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]3C=C[C@@]12O3	102148990	SUYBHTZNAJPRSN-KHMSYKNRSA-N	469.969	3.040	0	1	JGAF	
COc1ccc(CCNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)cc1OC	168430256	BIYZFYVOOLIHDQ-USXZWKKNSA-N	495.664	3.183	0	1	JGAF	
NC1=N[C@@](CF)(c2cc(NC(=O)c3ccc(Br)cn3)cc(F)c2F)[C@@H]2C[C@@H]2O1	220649150	WGEFTILQQIDJRD-FWVNDXEPSA-N	455.234	3.273	0	1	JGAF	
COCCOCCn1c(NC(C)(C)C)nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)cccc2c1=O	222419093	LLNUQZVEPPOXBC-CQSZACIVSA-N	453.543	3.069	0	1	JGAF	
C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccccc2OC(F)(F)F)no1	226126956	LFBAMBIMRLLLJV-LOWVWBTDSA-N	480.403	3.304	0	1	JGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cccc(F)c3[nH]2)c1	586944781	ZPCMFSZEEVYYTP-UHFFFAOYSA-N	450.923	3.313	0	1	JGAF	
COC(=O)c1cc(Br)c2nc(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)[nH]c2c1	586946926	WESMSGZEZHACJM-AWEZNQCLSA-N	494.367	3.236	0	1	JGAF	
COC(=O)c1nnn(C[C@@]2(c3cccs3)CC(=O)c3ccc4c(c3O2)CCCC4)c1C(=O)OC	587530061	COJSBMVDBAOMSE-XMMPIXPASA-N	481.530	3.353	0	1	JGAF	
O=C(Nc1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1)c1cc(Br)c(Br)[nH]1	653837605	FEDQNQUPWYROHW-ZDUSSCGKSA-N	485.132	3.481	0	1	JGAF	
Cc1cc(-[n+]2cc(=O)o[nH]2)ccc1[C@@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21	962960443	UQFMOCTZCFVJJZ-JOCHJYFZSA-O	460.476	3.487	0	1	JGAF	
Cc1ccc2nc(N3CCC(C)CC3)c([C@H]3N[C@H](C(=O)O)Cc4c3cnc3ccccc43)c(=O)n2c1	963230157	LQHINGWMSYURPI-DHLKQENFSA-N	483.572	3.476	0	1	JGAF	
NC(=O)c1cnn2cccc2c1NCc1cccc(NC(=O)Cn2sc3ccccc3c2=O)c1	1772630687	KZHMCMYGOBBFAF-UHFFFAOYSA-N	472.530	3.060	0	1	JGAF	
CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)CCCC(CO)=C3C2)[C@@H]1OC(C)=O	2356331907	VOZNBQLIGQEEPQ-JCZXEOICSA-N	496.597	3.212	0	1	JGAF	
CN(C)c1ccc(NC(=S)N[C@@H]2CO[C@@H]3[C@H](Nc4nccc(-c5cccc(F)c5)n4)CO[C@H]23)cc1	2356840711	MTPPARJONXLWAE-SSGKUCQKSA-N	494.596	3.282	0	1	JGAF	
COCCN1C(SCC(=O)Nc2ccc3c(c2)OCCO3)=NN/C1=C1/C=Nc2ccccc21	104007812	XUTFHUHTUUUFDS-OQKWZONESA-N	465.535	3.037	0	3	JGAF	
COCCCN1C(=O)[C@H](CC(=O)NCc2cccs2)CC(C(=O)N2CCCCCC2)=C1C	199200911	AGIRMPNUFRLYCY-IBGZPJMESA-N	461.628	3.316	0	3	JGAF	
CCN(CC)CCNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC	4049122	XGZHIQUHLUNFSI-UNMCSNQZSA-N	455.555	3.262	0	1	JGAF	
COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CCOCC2)cc1OC	4051364	NTEAZNDNSGJJGA-CTNGQTDRSA-N	475.339	3.417	0	1	JGAF	
CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCN2CCOCC2)cc1	4054715	NBXWXMALTCLXCZ-GMAHTHKFSA-N	457.958	3.279	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1cc3c(cc1[C@@H](OC(C)=O)[C@@H]1COC(=O)[C@H]1C2)OCO3	5179286	XJTXBUKLGQCZHC-GCKMJXCFSA-N	456.447	3.058	0	1	JGAF	
CCN(CC)CCOc1ccc(-c2cc(C(=O)N[C@@H]3CCCNC3)c(NC(N)=O)s2)cc1	13980174	BFMPGPHQNHTROH-QGZVFWFLSA-N	459.616	3.108	0	1	JGAF	
CC(C)C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	26665926	PAPCSVADGJFRFM-HJOGWXRNSA-N	479.577	3.370	0	1	JGAF	in-vitro
CCN(CC)[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3	26740950	AFHWJSMKKWDOGU-AZIXLERZSA-N	455.507	3.456	0	1	JGAF	
O=C(CCn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3cccc3)cc21)NCc1ccccc1	26740994	BOOFHPYGSSAXNL-UHFFFAOYSA-N	456.424	3.206	0	1	JGAF	
CCCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C(=N)N)cc2)C(=O)N(C)C2CCCC2)cc1	29413218	PLQXDEDATDHCQS-QHCPKHFHSA-N	470.639	3.214	0	1	JGAF	
Nc1ccc(C[C@H](C(=O)O)c2cn(CC(=O)NC(c3ccccc3)c3ccccc3)cn2)cn1	35934926	URJJJWWMUNFNGO-NRFANRHFSA-N	455.518	3.177	0	1	JGAF	
CC1(C)C=CN2C(=O)[C@H]3C[C@@]4(O)c5ccccc5N[C@H]4N3C(=O)C2=Cc2c1[nH]c1ccccc21	39035504	CTRNZLRKISVIAG-NKPLSRDGSA-N	452.514	3.396	0	1	JGAF	
CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1	40847257	CAUFYHKGKDJMQG-HZPDHXFCSA-N	458.510	3.042	0	1	JGAF	in-vivo
CN(CC1CCN(C(=O)OC(C)(C)C)CC1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	40914737	XDQYNLFECQDMDS-HSZRJFAPSA-N	465.545	3.023	0	1	JGAF	
COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CN[C@H]2CCNC2)c1	49033284	MTFSICMATXENLK-SFHVURJKSA-N	473.499	3.281	0	1	JGAF	
O=C(NCc1ccc(-c2cccs2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1	71334257	CBXDOGJFBOSHAQ-YMPZKCBVSA-N	450.560	3.117	0	1	JGAF	
COc1ccc(Oc2nc(NCCCCCO)nc(N(CCO)Cc3ccccc3)n2)cc1	82066523	WXPMHADMUAHUHW-UHFFFAOYSA-N	453.543	3.246	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](C)CO	82213258	GSOQKMSRPXRRJH-VEXUSMLFSA-N	482.621	3.219	0	1	JGAF	
COc1cc(-c2nc(NCCNC(C)=O)ncc2-c2nc(C)c(C)s2)cc(OC)c1OC	82219815	CLIXRYYJCBVFFD-UHFFFAOYSA-N	457.556	3.458	0	1	JGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CC(C)C	82235812	WZPNKAYJQRHKTQ-DHIUTWEWSA-N	486.657	3.201	0	1	JGAF	
C[C@]1(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F	95605582	OZLMKUNCILJVMA-MRXNPFEDSA-N	463.338	3.005	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccnc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95680789	BQGUFPTYIISMOH-IMWIBFENSA-N	468.598	3.436	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C	95688008	HHBCSEORFJFTKF-PMAPCBKXSA-N	460.619	3.433	0	1	JGAF	
CCCNC(=O)N1CC2(CCN(C(=O)C3CCC3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO	95864903	LEFVWEVFUDNRML-OAQYLSRUSA-N	468.598	3.305	0	1	JGAF	
CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(C(=O)C(C)(C)N)C3)ccc1-2	96269653	WMLSPOGDBZDOMR-UHFFFAOYSA-N	452.584	3.248	0	1	JGAF	
CNCc1ccc(C2=NO[C@@H](c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)C2)cc1	96273300	QMOZBCQSKGXIJE-JOCHJYFZSA-N	465.579	3.493	0	1	JGAF	
CONS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1	103283484	MOBJWMLIEWEQFK-UHFFFAOYSA-N	495.941	3.214	0	1	JGAF	
CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1	104584719	OBPVDQBXEWUCQY-GPXNEJASSA-N	482.625	3.097	0	1	JGAF	
CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@@H](O)CN2CCN(C)CC2)[C@@H]1c1ccccc1	169340660	PIUINYIQJYRZLE-KTIWRFAQSA-N	465.594	3.116	0	1	JGAF	
COc1cc2c3c(c1)O[C@@]1(C(=O)[C@H](c4ccc(O)cc4)Oc4cc(OC)c(OC)c(O)c41)[C@@H](C2)C3=O	587456201	SQHYLESGVVGEGI-UIJXRGEYSA-N	490.464	3.469	0	1	JGAF	
Cc1ccc2nc(N3CCOCC3)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1	587793619	RPSNYLNOHYTQKU-SZNDQCEHSA-N	487.373	3.365	0	1	JGAF	
COc1cc([C@@]2(C(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC	587806963	KXNRJALEGMLEAQ-WVDJIFEKSA-N	454.292	3.476	0	1	JGAF	
COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)COc4ccccc4)CC3)nc1-2	653719010	BDZJIXFHXRVQQJ-UHFFFAOYSA-N	476.577	3.409	0	1	JGAF	
Cc1cccn2c(=O)c([C@@H]3N[C@H](C(=O)O)Cc4ccc(Oc5ccc(O)cc5)cc43)c(N(C)C)nc12	962922529	KDCFOKCVRISGAE-JTHBVZDNSA-N	486.528	3.255	0	1	JGAF	
CN(C)C(=O)c1ccc2c(c1)[C@@]1(C=C(CO)OC=C1OCc1c(F)cccc1Cl)NCC2	962933228	STGCSTQSDLIGPV-XMMPIXPASA-N	458.917	3.487	0	1	JGAF	
CCn1c2c(c(=O)n(Cc3ccccc3Br)c1=O)CN(Cc1ccccc1)CC2	1857566966	JZQNMQYNOBXRMA-UHFFFAOYSA-N	454.368	3.399	0	1	JGAF	
CN[C@@H]1CN(c2cc(F)c(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2F)C[C@@H]1F	1857618371	SQZSNZZALOBTRY-DLBZAZTESA-N	463.529	3.184	0	1	JGAF	
COc1ccccc1N1CCN(C[C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2cccc(F)c2)CC1	2356301440	HTOXGMVJVDWWDR-YZUZCNPQSA-N	481.616	3.488	0	1	JGAF	
COc1cc(O)c(C(=O)OC[C@@H]2[C@H](O)[C@@H]3CC(C)(C)C[C@@H]3[C@]3(C)C[C@@H](O)[C@@]23O)c(C)c1Cl	2356629788	QDXBMSKCOMLNLC-SCDKVSFISA-N	468.974	3.065	0	1	JGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1nc[nH]c1C(=O)NCc1ccccc1	15953074	XUCRLTNRZDEDGH-QHCPKHFHSA-N	482.540	3.424	0	3	JGAF	
Cc1cc2c(cc1C)-n1nnnc1[C@H](N1CCN(c3ccccn3)CC1)C(c1ccc3c(c1)OCO3)=N2	95600186	VSKINCNOVZXYOH-AREMUKBSSA-N	494.559	3.401	0	3	JGAF	
CCOC(=O)[C@]12CCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCCCN1CCCC1=O)C2	199244241	YPAZHHLELHRLBX-DFHRPNOPSA-N	495.620	3.171	0	3	JGAF	
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCC(C)CC3)c21	2461314	WXYHOAAYNPJQAC-UHFFFAOYSA-N	471.417	3.171	0	1	JGAF	
O=C(N[C@H]1CNCCC[C@@H]1OC(=O)c1ccc(C(=O)c2ccccc2O)cc1)c1ccc(O)cc1	12501367	SQLYTJZXRRDERK-UPVQGACJSA-N	474.513	3.036	0	1	JGAF	in-vitro
CCN(Cc1ccc2ncnc(SC)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	13820647	JOFMQBUKIHBPLY-FQEVSTJZSA-N	482.562	3.426	0	1	JGAF	
Cc1cc(Br)ccc1NC(=O)C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1	20181879	PUCQEXUUXODPTM-UHFFFAOYSA-N	455.378	3.137	0	1	JGAF	
CCc1ccc([C@H]2CN3C(=O)CN(CCN4CCOCC4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1	26787514	BHVPLKSEPWQILE-RNWIMVQKSA-N	486.616	3.094	0	1	JGAF	biogenic
COCCn1cc(-c2ccccc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O	29128437	PIOUBGWUUHZQRI-UHFFFAOYSA-N	488.548	3.069	0	1	JGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H]3CCC[C@@H](N4CCOC4=O)C3)cc2)cc1	29572097	HVGJVSYGPSRPHL-NNMXDRDESA-N	488.562	3.105	0	1	JGAF	
CC(=O)O[C@@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]12	40900360	XBSXKHOEIJSSGQ-KNGWUHJGSA-N	493.648	3.103	0	1	JGAF	
Cc1cc(C)cc(Oc2c(CN3CCC[C@@H](C(N)=O)C3)c(C)[nH]c(=O)c2I)c1	45253043	YLEJVLVLSDVDES-OAHLLOKOSA-N	495.361	3.394	0	1	JGAF	
CC(C)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c2ccccc12)C(=O)NCC(C)C	49111136	LVLAHGQRKZCMGM-FQEVSTJZSA-N	482.046	3.465	0	1	JGAF	
COc1ccccc1[C@H]1C=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n21	49124544	HJBYPKWRIPZYTF-UELZEPHDSA-N	498.560	3.474	0	1	JGAF	
CN1CCN(c2ccc(Nc3nc4c(-c5ccc(N(C)S(C)(=O)=O)cc5)cccn4n3)cc2)CC1	68247677	HPJYKOYKZDLYMY-UHFFFAOYSA-N	491.621	3.288	0	1	JGAF	
COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4)c3F)cc12	72181201	AQRCHNPFXKXZOD-UHFFFAOYSA-N	459.434	3.298	0	1	JGAF	
CCN(CC)C(=O)[C@H]1CCCN(c2nc(NC[C@@H]3CCCO3)c3cc(OC)c(OC)cc3n2)C1	82125228	RPGKEFGCAUCYJH-ROUUACIJSA-N	471.602	3.323	0	1	JGAF	
COc1ccc(CCN(C)c2nc(NC[C@@H](C)O)c3cc(OC)c(OC)cc3n2)cc1OC	82129399	GNADIHKZVLGQFD-OAHLLOKOSA-N	456.543	3.136	0	1	JGAF	
CCCCNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1	82197566	CBKZBJUQKUEIKX-LOSJGSFVSA-N	479.621	3.294	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2F)N(C(=O)CNC(=O)OCc2ccccc2)C1	82198072	KHXLWDYLFMIGRD-FYYLOGMGSA-N	485.556	3.155	0	1	JGAF	
CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CC(C)C	82236603	SNOKLTKVFOCGGY-SFTDATJTSA-N	493.048	3.156	0	1	JGAF	
CN1CCN(S(=O)(=O)c2ccc3c(c2)/C(=C(\c2ccccc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1	84741976	QBVSDKQSKUMRFT-IZHYLOQSSA-N	499.596	3.410	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@@H]1C	95687650	DGXDTKSMQYRTQH-YZZKKUAISA-N	488.629	3.349	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C)[C@H](C)CO3)cc1	95690893	NCKJLHVNZDVZFX-HOOSLVGPSA-N	469.582	3.383	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@H]1O2)NC1CCCC1	95902109	GFIPGJIGSRXJBU-FVSDWULHSA-N	457.571	3.148	0	1	JGAF	
CCCOc1ccc([C@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)n(C)c(=O)n3C)cc1OC	103529105	IQSPTSVCEAXEDS-IBGZPJMESA-N	459.502	3.430	0	1	JGAF	
CN1C(=O)c2c(nn(Cc3ccc(S(C)(=O)=O)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12	136032075	GDTCOIJFWPQJOS-UXHICEINSA-N	490.589	3.261	0	1	JGAF	
COc1ccc(-c2cc(-c3c(OC)cc(OC)c([C@H]4CCN(C)[C@@H]4CO)c3O)n[nH]2)c(OC)c1	169348998	LIIRKJMRPQGWKE-QFBILLFUSA-N	469.538	3.264	0	1	JGAF	
C[C@H](CC[C@@H](O)[C@@H](C)C(=O)O)[C@H]1[C@H](O)C[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	169621736	DTKOZFZSAFBIMC-UXFWWAJJSA-N	466.659	3.446	0	1	JGAF	
COCc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1	169703390	XXXVBXWGWHDUFK-UHFFFAOYSA-N	457.538	3.298	0	1	JGAF	
Cc1nn(-c2ccnn2C)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3n1)C2=O	220243236	PXTNXIAHIKBHPF-HXUWFJFHSA-N	473.928	3.372	0	1	JGAF	
CC[C@H]1CCC[C@@H](CC)C(=O)NCCC[C@@H](CC)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)CC1	238754759	RSMFLBIGOXZFRL-CKSWLJIXSA-N	456.668	3.105	0	1	JGAF	
Cc1ccc(/C=C/S(=O)(=O)NCc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1	586940956	LJYJHAVCYWPBEZ-VAWYXSNFSA-N	450.524	3.021	0	1	JGAF	
COc1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1	587138891	ALRWPRCVLDFYQR-UHFFFAOYSA-N	470.320	3.161	0	1	JGAF	
O=C(c1csc(N2CCOCC2)n1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587658872	VVIQCKVVKZHVFC-UHFFFAOYSA-N	454.458	3.323	0	1	JGAF	
COCCS(=O)(=O)n1ccc2c(-c3ccc(C(F)(F)F)cc3)cc(N3CCN(C)CC3)nc21	653851985	SSZMVCXZZWIPDF-UHFFFAOYSA-N	482.528	3.298	0	1	JGAF	
COC(=O)Cc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1	653852964	XGIDKOVZVAXJDJ-UHFFFAOYSA-N	490.608	3.092	0	1	JGAF	
O=C(O)CN1C=C[C@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c2ccccc21	962924192	NVIQRMUUIXYXCS-NVQXNPDNSA-N	458.470	3.445	0	1	JGAF	
CCOC(=O)c1nocc1[C@@]1(c2ccco2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962968559	CRKRZIWFSPTTFB-XCLFUZPHSA-N	452.797	3.267	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1[C@H](c1nc2ccccc2[nH]1)S(C)(=O)=O	963151259	SPBIKNHZNFLXRN-ZMSDIMECSA-N	492.579	3.093	0	1	JGAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@](c3ccccc3)(c3c(F)c(F)c(F)c(F)c3F)N2C(=O)[C@@H]2CCCN12	963204599	MJPCQLDUDYBSBL-XACMVJRISA-N	488.416	3.155	0	1	JGAF	
COc1cc2nc(N3CCOCC3)nc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2cc1OC	1772640583	LPSHGDTYMSGXKH-UHFFFAOYSA-N	498.483	3.303	0	1	JGAF	
O=C1C[C@H]2NCCCNCCCCN(CCCN1)C(=O)C=Cc1ccc(O)c(c1)Oc1ccc2cc1	2356459712	WTPFXNXOCATDNF-XMMPIXPASA-N	492.620	3.341	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2C[C@@H]3[C@H](CC[C@]4(C)[C@@H](c5ccoc5)OC(=O)C[C@]34O)[C@@]1(C)C2=O	2356603254	DHOGMVZKDSCUKA-XCQBWGFHSA-N	486.561	3.415	0	1	JGAF	
CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1	6549817	XKRBHZWWSRIWNU-MRXNPFEDSA-N	458.565	3.257	0	3	JGAF	
COC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(-c3ccc(C(C)=O)cc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	61704717	AYTDLRHXHHWSDL-DVAKJLRASA-N	462.546	3.389	0	3	JGAF	
CCc1nc2ccc(C(=O)N(CC)CCN(C)C)cn2c1N(C)C(=O)c1cccc(OC)c1	61928523	NVVSTVYNASMDME-UHFFFAOYSA-N	451.571	3.206	0	3	JGAF	
O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(Br)cc(F)cc12	3591442	SNDJBVKOLCXWPG-UHFFFAOYSA-N	458.287	3.237	0	1	JGAF	
O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4nnn[nH]4)cc23)CC1	13493015	WSVJLBOEXBDQNC-UHFFFAOYSA-N	474.544	3.154	0	1	JGAF	
O=C(O)C(=O)[C@@H]1Cc2ccc(O)cc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1	27521191	LKNQKZXVRWZYQR-NRFANRHFSA-N	471.918	3.482	0	1	JGAF	
COc1ccc2ncc(Cl)c(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1	34142536	IHNCUHRMIWBMFV-UHFFFAOYSA-N	481.984	3.419	0	1	JGAF	
COC(=O)[C@@H](NC(=O)N[C@@H]1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1)c1ccccc1	45335228	NYSLHIDXFKKEHU-CTNGQTDRSA-N	464.501	3.152	0	1	JGAF	
CCS[C@@H]1[C@H](SCC)[C@@H](Cn2cc(-c3ccc(F)cc3)nn2)O[C@H]1n1cc(C)c(=O)[nH]c1=O	53276563	PJHLGUOPTZOOHD-ANTGDGSKSA-N	491.614	3.084	0	1	JGAF	
CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@@H](NC[C@@H]2CCCO2)CC2(CCCCC2)O3)CC1	82180801	REEDHTCXSNFYSO-ZCYQVOJMSA-N	484.685	3.349	0	1	JGAF	
CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CC(C)C	82235814	WZPNKAYJQRHKTQ-PKTZIBPZSA-N	486.657	3.201	0	1	JGAF	
COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)c1	84422464	IWEIWIWPRAOAAI-AOYPEHQESA-N	457.574	3.462	0	1	JGAF	
CCCn1cc(C(=O)NCc2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCC(C(N)=O)CC3)cc21	84670303	YGFSXXAUKVPKEY-UHFFFAOYSA-N	494.567	3.191	0	1	JGAF	
CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(OC(C)C)cc3C2)C1	95596307	XYUULJSWRCZMRN-SYTWWSQSSA-N	457.615	3.096	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@@H](C)NC[C@@H]1C	95693324	RYHWAKGNXXOPFN-MNVSYLFESA-N	459.547	3.029	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)NC1CCCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95699340	GNEMVCAUOJBBOZ-QLTIVBBBSA-N	493.670	3.462	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)Cc1ccncc1	95703063	CSSNCBUDKFUBFT-WZOHSFFVSA-N	496.633	3.044	0	1	JGAF	
O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2)C1CCC1	95899589	LZDDXNBPWKIZEF-BBVYRSAVSA-N	476.573	3.395	0	1	JGAF	
O=C(c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1)C1CC1	96272825	VEJNOPYLXFLQPA-UHFFFAOYSA-N	489.406	3.263	0	1	JGAF	
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(OC)nc4)nc23)c1F	113488374	NQSJCIDRHOQLNP-UHFFFAOYSA-N	488.476	3.084	0	1	JGAF	
C[C@@H]1C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@H](N)[C@H]1O	140137376	CGBJYLPDYMUGJF-KGRDLXCFSA-N	453.493	3.458	0	1	JGAF	
O=C(Nc1ccc2c(c1)NC(=O)N(CCO)C2)N[C@@H]1CC(CF)(CF)Oc2c(F)cccc21	143567201	NUCPXMAMIOKAHN-GOSISDBHSA-N	464.444	3.489	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@]3(CO)C[C@H]23)c2ccccc21	148414393	XHBRQTPSHQMWQY-AXHZCLLHSA-N	499.930	3.034	0	1	JGAF	
O=C(N[C@@H](C(=O)N[C@H]1CCCc2ccccc21)c1cccnc1)c1ccc(-n2cncn2)cc1	148665046	BMIWGAPTSPJEJO-BJKOFHAPSA-N	452.518	3.327	0	1	JGAF	
O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCC(=O)N1CCCC1)C21CC1	168566036	FFUAUBSXLIXLDP-KOUHRCEDSA-N	486.410	3.345	0	1	JGAF	
COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1Cl	169312491	VSNAFBXUZUBZJH-UHFFFAOYSA-N	456.938	3.187	0	1	JGAF	
C[C@H](NC(=O)N1CCOCC1)c1ccc(O[C@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1	169709675	VWLACQHDIAKVCA-UWJYYQICSA-N	476.524	3.486	0	1	JGAF	
O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(CN3CCCCC3)ccc1-2	220114665	AKJPKCGFAYBANE-FQEVSTJZSA-N	460.534	3.066	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)[C@H](O)c1ccc(Cl)cc1	253694787	BSAMHYVTBLABFF-CQIJRDABSA-N	470.953	3.280	0	1	JGAF	
CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@H](CNc4ccc(C)c(C)c4)[C@H]3[C@H](O)[C@]12C	299876624	FZXCGERPOHBZPP-MSEXTEFSSA-N	487.593	3.163	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2c(C)c(Br)cnc2[nH]1	586945035	BRQCXUBQUXWHRX-ZDUSSCGKSA-N	465.373	3.462	0	1	JGAF	
CN1C(=O)N(CCCC[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)C(=O)[C@H]2[C@H]1N=CN2C	587519251	WXIPEFKLMGOQKJ-JLRUASKGSA-N	452.555	3.022	0	1	JGAF	
COC(=O)[C@@H]1C[C@@]2(CCN1C(=O)c1ccccc1)c1cc(OC)c(OC)cc1C[C@@H](C)N2C	962638225	PDLFVWQPLACPPF-GLEILKSWSA-N	452.551	3.253	0	1	JGAF	
CCOC(=O)c1nn(C)c2c1CCC[C@]21N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963187906	UAVJZNRUKOPTFV-MGPUTAFESA-N	471.863	3.448	0	1	JGAF	
O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)Oc1ccccc1)C2	1857549988	KEFYFBOWXFECTP-QFIPXVFZSA-N	491.613	3.454	0	1	JGAF	
C[C@H](CO)CC[C@@H](O)[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356346499	SJLLAOHWHAIKHM-CZMUCPDGSA-N	450.660	3.274	0	1	JGAF	
COc1cc([C@@H]2Oc3c(O)ccc(-c4oc5cc(O)cc(O)c5c(=O)c4O)c3[C@@H]2CO)ccc1O	2356501916	QTUKBBWZRIDKBH-NPMABZOXSA-N	480.425	3.206	0	1	JGAF	
CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)ccc21	17991126	DHKXSCNKOCBNPU-CALCHBBNSA-N	471.579	3.211	0	3	JGAF	
Cc1ccc(CNC(=O)c2cccc3c2C(=O)c2ccc(N4CCOCC4)cc2S3(=O)=O)cc1	36389422	CDEWGMPWSZCHKE-UHFFFAOYSA-N	476.554	3.139	0	3	JGAF	
CC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	95569989	PZUYMZBRJMBMCN-QGZVFWFLSA-N	475.475	3.121	0	3	JGAF	
CC(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1	3819453	LIIPHVVAEWIILY-UHFFFAOYSA-N	461.497	3.033	0	1	JGAF	
CC[C@@H](C)NC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O	8596937	HFGLAIYPSNBPRJ-QGZVFWFLSA-N	467.591	3.297	0	1	JGAF	
CC(C)C[C@@H](N)C(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)CC1	16033413	IAICUWRQPJVMKF-DNQXCXABSA-N	482.600	3.104	0	1	JGAF	biogenic
CN(Cc1nc2ncccc2[nH]1)C(=O)c1ccc2c(c1)CN(CCC(C)(C)C)C(=O)[C@H](CC(=O)O)N2	26940020	JFGWITIVJGEHEK-FQEVSTJZSA-N	492.580	3.264	0	1	JGAF	
O[C@@](CN1CCN(CCCOc2ccccc2Cl)CC1)(Cn1cncn1)c1ccc(F)cc1F	45283551	CDCKTARBETYHIG-DEOSSOPVSA-N	491.970	3.184	0	1	JGAF	
C[C@H]1CN(C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN)C(=O)O)CC[C@@]1(C)c1cccc(O)c1	89465128	NJMRZSKWGQAAIB-ARJISARQSA-N	481.637	3.159	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)Cc1ccccn1)[C@H](C)CO2	95680315	LDJBOXMSXRGFBX-XLNZFTOWSA-N	496.608	3.005	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)Cc1cccnc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O	95680671	UBVQFSNAGHQSRL-IMWIBFENSA-N	496.608	3.005	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C	95689247	SPZGDJFWGCVUSP-SRGWNRLKSA-N	485.556	3.431	0	1	JGAF	
Cc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95729991	AEBIAWZHDKLWPF-GLDPYIMESA-N	486.634	3.299	0	1	JGAF	
CCC(=O)N1CCC2(CC1)CN(S(=O)(=O)c1ccccc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	95796433	HARLTPKAQNPILR-QFIPXVFZSA-N	497.617	3.185	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CCN(C(=O)NC(C)C)CC1	95865972	LROMCDBBNPWMHD-HXUWFJFHSA-N	471.602	3.095	0	1	JGAF	
COc1cccc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@@H](c4ccc(-c5cccnc5)cc4)[C@@H]3C2)c1	95875482	ZNJPETLGTWUMNC-QKDODKLFSA-N	493.629	3.371	0	1	JGAF	
COc1ccc(CN2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccccc4Cl)CC[C@H]32)cc1	95886914	FMGCLGUGILVTAF-LSAVBLLPSA-N	489.012	3.164	0	1	JGAF	
O=C(c1ccc(C(=O)N2C[C@@H]3CC[C@H](C2)C3N2CCCC2)cc1)N1CCC(N2CCCC2)CC1	96284356	ZSXORKUYHHTRMO-MAOIWGCQSA-N	464.654	3.333	0	1	JGAF	
CN(C)S(=O)(=O)N1CCN(C(=O)c2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1	113662411	DRULMGSEEBHZHI-UHFFFAOYSA-N	484.553	3.244	0	1	JGAF	
CCCCOC[C@@]1(O)[C@H](OC(C)=O)[C@]2(CC)C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@@H]14)[C@@H]32	143195229	HHAURQPZISSKNF-YBMFQFDFSA-N	484.637	3.285	0	1	JGAF	
CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(O[C@@H]6CCOC6)ccn5)n4)ccc3[nH]2)CC1	144200659	XWWPIFBJYFWEDA-OAQYLSRUSA-N	499.575	3.319	0	1	JGAF	
COC(=O)[C@H]1CNC[C@@H](N(CC(C)C)C(=O)c2cnc(C(C)(C)C)nc2NCc2ccco2)C1	147302772	XWKPQIHEQDPCKK-MSOLQXFVSA-N	471.602	3.229	0	1	JGAF	
CC(C)C[C@@H](N[C@@H](O)[C@@H](CC(C)C)C[P@@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O	169339961	SXSOEPGWTWDLDR-ZCNNSNEGSA-N	472.519	3.210	0	1	JGAF	
O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1	169697016	WBVLCBQDISBZLH-GRGXKFILSA-N	456.631	3.020	0	1	JGAF	
CC1(C)N=C(c2ccc(OC(F)(F)F)cc2)C(=O)N1CCc1ccc(C(=O)NCCC(=O)O)cc1	169700299	GMPYRAUDOKRRHL-UHFFFAOYSA-N	491.466	3.400	0	1	JGAF	
O=C(N[C@@H](c1nnc(CS(=O)(=O)O)o1)c1nc2ccc(-c3ccccc3)cc2s1)C1CC1	206621378	OGMACVQGDIHJKM-SFHVURJKSA-N	470.532	3.350	0	1	JGAF	
N#Cc1ccc(Cl)cc1-c1cc(=O)n(CC(=O)Nc2ccc(-c3cc(=O)[nH][nH]3)cc2)c2c1C(=O)CC2	221000701	HYDHHAKVMNAVCS-UHFFFAOYSA-N	499.914	3.491	0	1	JGAF	
CO[C@H]1C[C@@](C)([C@@H]2OC(=O)C=C2C)C2=CC(=O)O[C@H]3C[C@H]4[C@@H](C)C[C@@H](OC)C(=O)[C@@]4(C)[C@H]1[C@]23C	257536767	RWPIDXGOUJMDBB-UZPUQVBDSA-N	472.578	3.408	0	1	JGAF	
Cc1ccc(-n2c(C)nc3ccc(C(=O)c4cnn(C)c4O)cc3c2=O)c(Br)c1	299837338	QJAOVYKOIVWUNN-UHFFFAOYSA-N	453.296	3.435	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NC[C@@H](C)O)c1	299880685	MRTCLSFCVQNRTN-XANCMCCPSA-N	498.620	3.298	0	1	JGAF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc3ncccc3c2[nH]1	587045424	IEFZCEUDYXWJDG-ZPDADZDASA-N	495.653	3.123	0	1	JGAF	
CS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(N2CCOCC2)c1	587605419	CKYHNYAFJHEUFV-RCZVLFRGSA-N	481.526	3.335	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CCc4nncn4C3)c(=O)c3ccccc23)c(O)c1	587667962	WYKIHZAQIWADFK-MRXNPFEDSA-N	458.522	3.110	0	1	JGAF	
CCc1ccc([C@@H]2c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)cc1	961947196	FCGGIDXLOHZDEF-GMQQYTKMSA-N	485.584	3.030	0	1	JGAF	
CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc([C@@H](O)C(F)(F)F)ccc4C3)n2)c1	1772581396	UNWUTZJGVFYTGG-GOSISDBHSA-N	458.444	3.133	0	1	JGAF	
NC(=O)C1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)CC1	1772632613	QUNXMSWDJRDURH-UHFFFAOYSA-N	486.454	3.391	0	1	JGAF	
COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N[C@H](N)N(Cc2ncco2)C1=O	1772634391	WSWJNRWRNUTANC-RFTKNZGOSA-N	450.583	3.218	0	1	JGAF	
C[C@H]1C[C@@H](C)C[C@H](N2CC[C@H](CNC(=O)c3ccc4ccccc4c3)N[C@H](CCN)C2=O)C1	1772657931	OCTHRIKINSMCTJ-CZIWMOKQSA-N	450.627	3.302	0	1	JGAF	
CCCCCC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)NCCOC	2356315906	WOCKNWFGRALYGV-YKQVKONSSA-N	495.686	3.230	0	1	JGAF	
OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@H](NCc2cccc(Cl)c2)C[C@H]1O	2356338136	OBARXWKEQZDMOD-CJRSTVEYSA-N	453.970	3.399	0	1	JGAF	
Cn1c(=O)c2ncn(CC(=O)Nc3ccc4oc(-c5cccc6ccccc56)nc4c3)c2n(C)c1=O	2857821	UNPSSGSTPFRYEI-UHFFFAOYSA-N	480.484	3.034	0	3	JGAF	
COc1cc(CCCN2C(=O)C(=O)NC[C@H]2Cc2cccc3ccccc23)cc(OC)c1OC	12726824	PKQPWIXMFRDVTL-OAQYLSRUSA-N	462.546	3.368	0	3	JGAF	
O=C(Nc1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)cc1)Nc1ccc(C2=NCCN2)cc1	1691655	GHEAYDNOPHPNFK-UHFFFAOYSA-N	467.533	3.283	0	1	JGAF	
Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1	8599430	UWPJLZPWTZHGRJ-QHCPKHFHSA-N	463.559	3.408	0	1	JGAF	
COc1ccc2onc(N3CCN(CCCCNC(=O)c4cc5ccccc5oc4=O)CC3)c2c1	13679092	HNQJFNMZAOAKHB-UHFFFAOYSA-N	476.533	3.275	0	1	JGAF	
CC(=O)N/C(=C/c1ccccc1)C(=O)Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O	13685531	GKGZJDOSLXUABF-DFOZZHOTSA-N	471.513	3.228	0	1	JGAF	in-vivo
Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)NO)c2)n1	14969374	PXWUQDADEQRCGM-UHFFFAOYSA-N	490.545	3.052	0	1	JGAF	
COc1cccc(C(=O)N2CCC[C@@H](c3nc(SCCN4CCOCC4)ncc3C)C2)c1	23129793	DFMAKBLTLXDUAQ-HXUWFJFHSA-N	456.612	3.238	0	1	JGAF	
CC1CCN(C(=O)[C@H](CCCNc2cccnn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1	26256765	RBZAVTOBLCUJMN-QHCPKHFHSA-N	481.622	3.428	0	1	JGAF	
COc1ccc([S@](=O)c2ccc([C@@H](C(N)=O)N3CCN(C4CCCCC4)CC3)cc2)cc1	26380092	JDMLRAOKSMUFSO-BNHRFMORSA-N	455.624	3.339	0	1	JGAF	
Cn1c(=O)ccc2ccc(CN3CCC(NC(=O)c4cc(=O)c5ccc(F)cc5o4)CC3)cc21	35801877	ZWAQGKCYZQHRHG-UHFFFAOYSA-N	461.493	3.178	0	1	JGAF	
CCOC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OCC)cc3)s2)C(=O)O)CC1	40875037	VOHDRNMYQAWLKL-HXUWFJFHSA-N	496.607	3.414	0	1	JGAF	
Cc1cc(=O)[nH]c(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1	49070217	WWQVMNYCPDEQDJ-GVAUOCQISA-N	490.648	3.433	0	1	JGAF	
CC[C@H]1O[C@H]2Oc3c(C)c(O)c(C)c4c3[C@H](C[C@H](c3ccc(OC)cc3)O4)O[C@@H]2[C@@H](O)[C@@H]1O	59727696	QCXFDMQUKXARQH-HSWZCCPISA-N	458.507	3.217	0	1	JGAF	
N[C@@H](CC(=O)N1CCN(Cc2ccccc2C(F)(F)F)C(=O)C1)Cc1cc(F)c(F)cc1F	71332083	QPGJCMYUVMYTIH-OAHLLOKOSA-N	473.417	3.254	0	1	JGAF	
CN1C[C@@H](COc2ccc(S(=O)(=O)Nc3cccc(CC(=O)O)c3)cc2)Oc2ccccc21	72113548	XUIPDSGIGVEFEK-FQEVSTJZSA-N	468.531	3.391	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	82198607	PTIOBAOKFLNSLA-ZWOKBUDYSA-N	485.021	3.280	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1nccs1)CC31CCN(C(=O)C2CC2)CC1	95666406	QRFVHTBVYITQKP-FQEVSTJZSA-N	466.607	3.452	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)c2cccnc2)C[C@@H]1C	95680993	XEVKKYMSXUSDFR-RHGYRFJNSA-N	494.592	3.077	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)C1CC1	95701268	VAGLVMHLEMCJEA-PMAPCBKXSA-N	476.639	3.281	0	1	JGAF	
CCCNC(=O)N1CC2(CCN(C(=O)CCC)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	95868407	JDDPYWLDZHPQEH-OAQYLSRUSA-N	470.614	3.316	0	1	JGAF	
COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@H](C)C(=O)NC3CCCCC3)n2)cc1OC	95873058	CNOYCIWQIHMDEN-GOSISDBHSA-N	498.628	3.356	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(Cc2ccccc2F)[C@@H](C(=O)Nc2nccs2)[C@@H]1CO	95879945	RPBMJJMCLQSTRW-ZHLPBANFSA-N	480.565	3.280	0	1	JGAF	
CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3)O[C@@H]1CO2	95892050	OACOLDQCQROFCY-ODGPQVTHSA-N	494.592	3.305	0	1	JGAF	
NC(=O)C12CC3C[C@H](C1)C(OC(=O)N1CC[C@@H](Nc4ccc(C(F)(F)F)cn4)C1)[C@H](C3)C2	101371306	MREFPLHQTKDQLT-RAASECQASA-N	452.477	3.403	0	1	JGAF	
CC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(F)c(S(=O)(=O)c3ccccc3)cc21	219044747	ARLQIOJFWVEHBY-MSOLQXFVSA-N	473.614	3.355	0	1	JGAF	
CN1CC[C@@H]2N=C(C(=O)N[C@@H]3CCCC[C@@H]3CNC(=O)c3ccc(Cl)s3)S[C@H]2C1	299867601	QJEWILQHRRKCKQ-NYTXWWLZSA-N	455.049	3.024	0	1	JGAF	
CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@H]1CCCCNC1=O	299884179	SPCJYBGHXYUGKL-SSPYTLHUSA-N	464.566	3.028	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cc(N)ncc3[nH]2)CC1	586925661	IVBRCPKFFNLBJX-UHFFFAOYSA-N	457.556	3.380	0	1	JGAF	
O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(I)cnc2[nH]1	587203128	ODPQYKWSPOCAPJ-CYBMUJFWSA-N	466.235	3.005	0	1	JGAF	
Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1N1C(=O)c2ccccc2N/C1=C/N1CCOCC1	587651690	XWLCEFAZONICKY-STZFKDTASA-N	452.536	3.083	0	1	JGAF	
O=C1COc2cc3ncnc(Nc4ccc(Cl)cc4)c3cc2N1CCCN1CCOCC1	653717911	WNIWENBZWCPHOR-UHFFFAOYSA-N	453.930	3.475	0	1	JGAF	
COc1ccc2c(c1OC)[C@@](CCC(=O)O)(c1ccc3c(c1)N(C)C(=O)CO3)N(C)[C@@H](C)C2	962563085	FIXMUQMDORDHPX-ODCWNRFASA-N	454.523	3.044	0	1	JGAF	
COc1ccc(-c2ccc3[nH]cc(-c4nnco4)c(=NCCN4CCOCC4)c3c2)cc1OC	1857602983	LXUUOTNZDNGCQU-UHFFFAOYSA-N	461.522	3.135	0	1	JGAF	
Cc1cc(=O)oc2cc(N(CC3CC3)C(=O)CCN3CCN(C(=O)c4ccco4)CC3)ccc12	1911583297	WNDRGELAOXFOMI-UHFFFAOYSA-N	463.534	3.286	0	1	JGAF	
CC(=O)O[C@@H]1C[C@@]2(C)C=C[C@H](O)[C@@]3([C@H](O)CC[C@](C)(C4CCCC4)[C@@H]13)[C@@]2(O)CCC1=CC(=O)OC1	2356410633	QGQIVJAVBWSGGX-CKUVMRHQSA-N	488.621	3.207	0	1	JGAF	
O=C(C1=CNN2C1=N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCN2CCC[C@@H]2C1	12468113	HBWODEHDAGXJPE-BPQIPLTHSA-N	498.347	3.234	0	3	JGAF	
O=C(C1=C[C@H](c2ccccc2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	13118589	FXFHYMGKYIMZGS-WNCULLNHSA-N	494.588	3.263	0	3	JGAF	
CN1CCc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)oc2C1	13584067	NUYMMHIDPMTBRI-UHFFFAOYSA-N	473.982	3.221	0	1	JGAF	
CC(C)c1ccc(N2C(=O)[C@@H]3C[C@H](NS(=O)(=O)c4ccc(F)cc4F)CCN3C2=O)cc1	25179610	YIZGAEFXEQEYRK-APWZRJJASA-N	463.506	3.366	0	1	JGAF	biogenic
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)CN(C)[C@@H]1C2	28950323	OIKRKSTZZIMNJL-WOIUINJBSA-N	488.554	3.493	0	1	JGAF	
CC(=O)C1=NN(c2cc(F)ccc2F)C[C@@]1(CCCN1CCS(=O)(=O)CC1)c1ccccc1	28953417	XTTXOVQPTVWBOC-DEOSSOPVSA-N	475.561	3.178	0	1	JGAF	
CCOCCOC(=O)C1=CC[C@]23CC[C@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O	28966614	HRGITGLNQYYUKA-YYWSYFIHSA-N	490.549	3.277	0	1	JGAF	
C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CO)CC1CCCCC1	36188286	RDDQNTHNSQSBAC-BVYCBKJFSA-N	475.630	3.075	0	1	JGAF	
CCOC(=O)C(C)(C)N[P@](=O)(c1ccc(-c2nc(N)sc2CC(C)C)o1)N1CCOCC1	40953825	UOSZOQBWMDNZCM-WJOKGBTCSA-N	484.559	3.266	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccccc2F)N(C(=O)CNC(=O)OCc2ccccc2)C1	82200295	GXGDTAWEDLSRCK-UPVQGACJSA-N	499.583	3.197	0	1	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)NCCCSC)c1	82218327	YFJBEHOTHIYKEL-RBBKRZOGSA-N	472.607	3.373	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@H](C)N(C)C[C@H]1C	95688145	GQIOCIZGVGBONP-SELNLUPBSA-N	489.638	3.232	0	1	JGAF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95701312	JGCJXAFJFRIGQK-FGSXEWAUSA-N	479.643	3.072	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95701388	SRWCIXUXRZGSNR-NJNPRVFISA-N	464.628	3.281	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)Cc1cccnc1	95701943	FWEUCOBQHUBFPY-FHAGJXEFSA-N	488.588	3.065	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)Cc1cccnc1	95701945	FWEUCOBQHUBFPY-WZOHSFFVSA-N	488.588	3.065	0	1	JGAF	
Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)c5ccc6c(c5)OCO6)CC(=O)N4[C@H]3CO)cc2)c1	95794961	NFYAYVQEBGGXMC-KHVXQDHOSA-N	470.525	3.202	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@@H]1CN(C)C	95849397	WPSPVDUPZSZAGZ-LZJCXSABSA-N	492.620	3.141	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccc(Cl)cc1	95887800	VYCGBAYEGCCJIH-HIGZBPRKSA-N	494.966	3.434	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CC3)CC[C@H]21	95887949	NQQWYEVBBHLDPR-QTGUNEKASA-N	497.617	3.226	0	1	JGAF	
CC[C@@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1	114106806	CWURGVONIKKCDS-LJQANCHMSA-N	453.499	3.239	0	1	JGAF	
COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CCNS(C)(=O)=O)c2c1C	118736879	CMRFXLHHPUVHNO-NSHDSACASA-N	482.559	3.376	0	1	JGAF	
Cc1cn(-c2ccc3n(c2=O)CCN([C@@H]2CC[C@@H]2Oc2ccccc2C(F)(F)F)C3=O)cn1	221516734	XFUCEQUGDGIWEL-UZLBHIALSA-N	458.440	3.427	0	1	JGAF	
Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2ccc(Br)cn2)C3)n1	226084636	SZUOJINYASMROO-XIRDDKMYSA-N	469.343	3.200	0	1	JGAF	
CCOC(=O)c1nnn(Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1C(=O)OCC	587104779	IOCWUCBYYGYKRO-UHFFFAOYSA-N	456.458	3.439	0	1	JGAF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5nnn(C)c5C(F)F)[nH]c4c3)cc2)CC1	587129183	SSYBXGRBVQWMIX-UHFFFAOYSA-N	494.550	3.338	0	1	JGAF	
NC(=O)c1cccc(C[C@H](N)c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c1	587260642	XONSQRMUPQEQBA-KRWDZBQOSA-N	469.954	3.359	0	1	JGAF	
CN1CCN(c2cc(S(C)(=O)=O)ccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1	587607543	NAUKGEMJYCJSTR-ZEQKJWHPSA-N	494.569	3.250	0	1	JGAF	
COC(=O)[C@]1(O)Cc2cc(Cl)ccc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587700139	RVDIRIKARNJTAT-NIXNKXAPSA-N	454.723	3.480	0	1	JGAF	
Nc1nn2cccnc2c1C(=O)Nc1cn([C@H]2C[C@@H](N)C2)nc1-c1cc(Cl)ccc1OC(F)F	1772635895	GLQQQPJQXUIPOL-TXEJJXNPSA-N	488.886	3.344	0	1	JGAF	
CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CCc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(C)C	1857746476	PVOUPAMSPXMBHC-QHCPKHFHSA-N	480.540	3.356	0	1	JGAF	
C[C@@H]1O[C@H](OCCCCCCC[C@H](O)CC(=O)O)[C@H](O)C[C@@H]1OC(=O)c1c[nH]c2ccccc12	2356345009	IHRBCDQOWOHXDO-IPSMEYCHSA-N	477.554	3.382	0	1	JGAF	
COc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)CC1	15936498	ZJPQHVRAESLMGP-AWEZNQCLSA-N	475.592	3.167	0	3	JGAF	
Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1ccncc1)O2	61922202	ITUSFDYBSKXPKS-FHAGJXEFSA-N	488.588	3.444	0	3	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1ccc(OC)cc1OC	785439	VRLIEBDXBPRSOQ-FRQZFATISA-N	482.577	3.481	0	1	JGAF	
COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NS(=O)(=O)c4ccc(C)cc4)[C@H]2C(=O)N3)cc1	15708831	OBTPNRKPWNCFDF-ZEQRLZLVSA-N	491.569	3.184	0	1	JGAF	biogenic
CS(=O)(=O)Nc1ccc(N2CC=C([C@H]3C[C@@H](C(=O)O)Nc4cc(Cl)ccc43)C2=O)cc1	33972116	HQYZUSXJOHRNQC-HKUYNNGSSA-N	461.927	3.037	0	1	JGAF	
CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)CNCc4ccccc4)ccc3CC[C@H]2O)cc1	40952723	VILRDISLOLJDKK-XNMGPUDCSA-N	493.629	3.304	0	1	JGAF	
CCNC(=O)Cn1c(-c2cccc(OC)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O	66074430	XVULSUYNMWJNRC-UHFFFAOYSA-N	478.593	3.463	0	1	JGAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4cc(C)nc(NC(C)C)n4)CC3)c(F)c21	71316657	MLMODLHTCCXBEQ-UHFFFAOYSA-N	486.523	3.243	0	1	JGAF	
COc1cc2nc(N3CCC[C@@H](C(N)=O)C3)nc(NCc3c(F)cccc3F)c2cc1OC	82129147	FBOOXHKCXPKYSR-CYBMUJFWSA-N	457.481	3.239	0	1	JGAF	
CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2c2nc(-c3ccc(Cl)cc3)cs2)CC1	82194380	KHYOFIIFVSHGAE-MJGOQNOKSA-N	479.002	3.140	0	1	JGAF	
CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3nc(-c4ccc(F)cc4)[nH]c23)cc1	84671139	OFTLPBYNGGRVQM-UHFFFAOYSA-N	467.526	3.498	0	1	JGAF	
Cc1nc2ccc(OC[C@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)cc2s1	95606415	AJHZWZNJWFXABP-HXUWFJFHSA-N	468.623	3.218	0	1	JGAF	
COC(=O)c1ccc(CN2CC(=O)N3[C@H](CO)[C@H](c4ccc(-c5ccccc5)cc4)[C@H]3C2)cc1	95664723	XPHHFVOQQNOKTM-RGSZASNESA-N	456.542	3.311	0	1	JGAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN[C@H](C)CO3)cc1	95690740	PJDHXRQRCWLMLV-SEPYTNNBSA-N	470.570	3.433	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C	95691217	OBNHYLURRDQSSE-PMAPCBKXSA-N	460.619	3.433	0	1	JGAF	
CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H]1C	95691988	YETRFLOTOCCFGD-AXHZCLLHSA-N	475.630	3.268	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)C(=O)C1CCC1	95732853	BTFHKXNDUYKHCV-HKARXFIJSA-N	469.557	3.366	0	1	JGAF	
O=S(=O)(N[C@@H]1CCCN(Cc2ccc(OCCO)cc2)C1)c1cc(Cl)ccc1Cl	95785534	KNVMSXBKMVMWEI-QGZVFWFLSA-N	459.395	3.307	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1	95867127	XEVVMKRQKRWBDJ-KHCICDEESA-N	480.609	3.402	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccn1	95899719	JBEOXSBPJWFIDP-RXDHMRHRSA-N	488.544	3.427	0	1	JGAF	
CC(C)CN(Cc1cc(F)c2c(c1)OCCCO2)C(=O)[C@@H]1CN(Cc2ccccc2)CCN1	114100294	VRABPJUSIDKFQP-QHCPKHFHSA-N	455.574	3.446	0	1	JGAF	
COc1cc2c(cc1O)C[C@@H]1c3c(c(I)c(O)c(OC)c3-2)CCN1C	139753017	YCBIBKGMUXWRRT-GFCCVEGCSA-N	453.276	3.472	0	1	JGAF	in-vitro
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(CN(C)C)c3)nc2n1	141979045	SXFABJDLHRGUPO-ROUUACIJSA-N	480.588	3.343	0	1	JGAF	
Cc1nc([C@@](C)(CC2CC2)NC(=O)c2cc(OCC(F)(F)F)c(C3(F)COC3)cn2)no1	146499036	ZCRRCEOPNJGSBT-GOSISDBHSA-N	458.412	3.354	0	1	JGAF	
Cc1cccc(-c2nnnn2CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)c1	169707905	QXBHEPWLICDFKG-UHFFFAOYSA-N	481.520	3.239	0	1	JGAF	
COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@H]([C@H]21)N3S(=O)(=O)Nc1cc(F)c(F)cc1F	195159566	MGHRYTFHGHZSPC-NJYVYQBISA-N	481.496	3.132	0	1	JGAF	
Cc1nn(C)cc1CNC(=O)c1cc2cc(Nc3nccc(-c4cn(C)cn4)n3)cc(C)c2[nH]1	222326177	XEUJMVRUJANOIN-UHFFFAOYSA-N	455.526	3.382	0	1	JGAF	
O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2C[C@H](O)[C@@H](CO)C2)c(-c2cncs2)c1	224415387	LZSLYEZEAHMCPR-DYVFJYSZSA-N	480.468	3.145	0	1	JGAF	
C[C@H]1C(=O)O[C@@H]([C@H]2O[C@]34C[C@H]5[C@@H](CC=C6C=CCC(=O)[C@@]65C)[C@@H]5C[C@H](O3)[C@@H]([C@@H]54)[C@@]2(C)O)[C@@H]1C	255249761	NXPCTOXORNPZMT-AORYTZFGSA-N	454.563	3.183	0	1	JGAF	biogenic,in-vitro
Cn1cnc(S(=O)(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)c1	261097109	FOXUYLUURDWAGN-KESTWPANSA-N	474.627	3.256	0	1	JGAF	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)[C@@H]1C[C@@H]31	299809580	ZEABYCXQNJNAHU-DXSZVSTRSA-N	467.613	3.447	0	1	JGAF	
CC(C)COc1cc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2cc1Br	586939469	PKFQZDVKLRHVQA-NSHDSACASA-N	456.366	3.133	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(Cl)cc(F)c3[nH]2)cc1	586939716	DGKPVQNXZYTOQV-KRWDZBQOSA-N	450.923	3.306	0	1	JGAF	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(Cl)cc(Cl)c4[nH]3)CC2)CC1	586956115	VIOHEKRJEPHGJX-UHFFFAOYSA-N	474.414	3.183	0	1	JGAF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(OC)c(C(=O)OC)cc5[nH]4)nc3n2)cn1	587127859	CBZBAVHSXQIJQR-UHFFFAOYSA-N	496.478	3.402	0	1	JGAF	
COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OCC(N)=O	587750382	UCFZKUQVVBVVPM-APBUJDDRSA-N	453.308	3.093	0	1	JGAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1	587867388	CODLXZFIYJEBNI-UHFFFAOYSA-N	461.375	3.474	0	1	JGAF	
O=C1N[C@@H](C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)CO1	653882877	PPSDXSWRSNXTGD-KPZWWZAWSA-N	487.875	3.381	0	1	JGAF	
COc1cc([C@@H]2NC(=O)N(C)C3=C2[C@@]2(CCC3)N[C@H](C(=O)O)Cc3cc(F)ccc32)ccc1O	962898904	PDTVBCPKLBRLGR-WVBBGBOVSA-N	467.497	3.168	0	1	JGAF	
CCOC(=O)CCC[C@]1(c2ccccc2CN2CCC2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21	963492926	UBZYGYWXBFIPDY-WXVAWEFUSA-N	466.578	3.482	0	1	JGAF	
Cc1ccc(C(=O)N2CCOC[C@H]2Cc2cc(-n3nccn3)ccc2Cl)c(-n2nccn2)c1C	1772575123	KJPCUIQPIJYTDA-HXUWFJFHSA-N	477.956	3.202	0	1	JGAF	
COc1cc(N(Cc2cc(F)cc3c2OCOC3)CC2CC2)cnc1C(=O)[C@@H]1C[C@@H]1C(=O)O	1772588920	REIBWCCORWBRBI-MOPGFXCFSA-N	456.470	3.416	0	1	JGAF	
COC(=O)C1=C(CN2CCOCC2(C)C)NC(c2nccs2)=N[C@]1(C)c1ccc(F)cc1	1857577422	OHEHSTWQMZOMNH-HSZRJFAPSA-N	458.559	3.085	0	1	JGAF	
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)O[C@@H](C(=O)NC1CCCCC1)c1no[n+]([O-])c1C)O2	1857630056	HMVISGHKGFYWKJ-RCZVLFRGSA-N	487.553	3.064	0	1	JGAF	
CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3ccc(C)cc3NC(=O)[C@@]12C	36387221	MEMOABJWYPYQJE-CCIIEHSASA-N	450.491	3.099	0	3	JGAF	
COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCCN1CCCC1	4040107	VVDPYYFNEWBBIQ-UKILVPOCSA-N	450.583	3.455	0	1	JGAF	
Oc1ccc(CCNc2nc(SCCOc3ccc(Cl)cc3)nc(N3CCNCC3)n2)cc1	13492563	UVRJYNLKTXMIHE-UHFFFAOYSA-N	487.029	3.466	0	1	JGAF	
CCOC(=O)C(Cl)(Cl)[S@@](=NS(=O)(=O)c1ccccc1)NC(=O)c1ccccc1	18115188	QYUQMGIVAWCGQK-MHZLTWQESA-N	463.364	3.217	0	1	JGAF	
O=C1[C@@H]2[C@H](C(=O)N1CCCCN1CCN(c3ccc(C(F)(F)F)cn3)CC1)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12	28771129	JSIVHPBZAGHHLQ-WLEHLPLNSA-N	474.527	3.056	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cc(CC)n(CC(=O)Nc4ccc(Cl)cc4)n3)nc2n(CCC)c1=O	29060675	XXXANYFKSJKWQV-UHFFFAOYSA-N	497.987	3.424	0	1	JGAF	
Cc1c(C(=O)N[C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cnn1-c1ccc(F)cc1F	29545411	OUYLLQGEOAUXRJ-QKFKETGDSA-N	488.445	3.035	0	1	JGAF	
COC(=O)c1cccc(OCCNC2CCN(C[C@@H](O)c3ccnc4ccc(OC)cc34)CC2)c1	53175154	BBBVMVOMTBLAOZ-AREMUKBSSA-N	479.577	3.196	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C(=O)OC[C@@H]3CCCN3C)C(C)C)cs2)c1	82082614	PIIYVZZDLYAYFP-OXJNMPFZSA-N	461.584	3.219	0	1	JGAF	
CCOc1ccccc1C(=O)N1CCc2c(c(=O)[nH]c3c2c(CCCOC)nn3CC(F)(F)F)C1	82196332	ZSQHPPYOBHPYJC-UHFFFAOYSA-N	492.498	3.463	0	1	JGAF	
CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)C[C@H](Cc2ccccc2)N3)cc1	82205071	GOMDBEWFFUWKQB-DEOSSOPVSA-N	496.571	3.061	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)c2cccnc2)C[C@@H]1C	95680994	XEVKKYMSXUSDFR-XFAGBWLFSA-N	494.592	3.077	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(Cc2cncnc2)C[C@@H]1C	95686954	IRNPCFDVIGIBFB-GLDPYIMESA-N	498.628	3.013	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1	95708514	DZVQDVUAADHBAW-HOOSLVGPSA-N	492.551	3.275	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)c1ccccn1	95709115	DMVKAYHWAUNMSU-GLDPYIMESA-N	474.561	3.136	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)NC1CCCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95709485	NJOKSCVXTCYJRE-QCCQOXKASA-N	479.643	3.072	0	1	JGAF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3cccc(F)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95711044	VVZJWMVOHQOHJK-DRSNIGMVSA-N	478.586	3.130	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)Cc1ccncc1	95733583	ZECMXSZSTQYLBY-ZYLNGJIFSA-N	492.620	3.355	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3)O[C@@H]1CO2	95888327	DTLWBLCPERRRIN-KJXAQDMKSA-N	465.550	3.122	0	1	JGAF	
CCOC(=O)[C@H](Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(O[C@H]2CCN(C(C)=N)C2)cc1	100812709	ZZOCOMQLTZHDOI-BJKOFHAPSA-N	479.581	3.072	0	1	JGAF	
CCCCn1cc(-c2c3c(nc4ccccc24)-c2cc4c(c(=O)n2C3)COC(=O)[C@]4(O)CC)nn1	103242869	HKCCLERKCOFINI-SANMLTNESA-N	471.517	3.138	0	1	JGAF	
Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2ccnc(N3C[C@H](C)N[C@H](C)C3)c2)cc1	117327187	MATZARIBUNIWAK-IYBDPMFKSA-N	454.600	3.086	0	1	JGAF	
CC[C@H]1C(=O)Nc2cnc(Nc3ccc(C(=O)NC4CCNCC4)cc3OC)nc2N1C1CCCC1	205906809	HDNJDRTZRRBORL-NRFANRHFSA-N	493.612	3.190	0	1	JGAF	
O=C(N[C@H](c1nnc(CS(=O)(=O)O)o1)c1nc2ccc(-c3ccccc3)cc2s1)C1CC1	206621342	OGMACVQGDIHJKM-GOSISDBHSA-N	470.532	3.350	0	1	JGAF	
C[C@H](NC(=O)c1cnn2ccc(N3[C@H](c4cncc(F)c4)CC[C@]3(C)CO)nc12)C(F)(F)F	261121495	JPAYSBNMHYNPLA-SLSDUTBNSA-N	466.439	3.037	0	1	JGAF	
CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)N1C[C@H]2ON=C(Br)[C@@H]2C1	473154942	NFCDZRXLAYSBJJ-OWCLPIDISA-N	452.349	3.078	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(C(=O)O)cc3[nH]2)cc1	586953567	UXQZFNHIBCNEAT-SFHVURJKSA-N	474.539	3.114	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(C(=O)C(=O)Nc3ccccn3)c(=O)c3ccccc23)c(O)c1	587667410	MNLRPEYYDYHREZ-UHFFFAOYSA-N	457.490	3.289	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCCCN2C(=O)[C@@H]3[C@H](N=CN3C)N(C)C2=O)N1	587773225	XTYRLEPWUKENFC-SQOVXBCMSA-N	494.409	3.070	0	1	JGAF	
O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@]2(N1)C(=O)Nc1ccc(Br)cc12	962633968	JPDIPWJPXTXTAC-PXAZEXFGSA-N	457.202	3.142	0	1	JGAF	
CNC1=C[C@@]2(C(Cl)=NN1C)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1	963417905	RFGXQHNAVBMEQZ-UUOWRZLLSA-N	463.925	3.073	0	1	JGAF	
NS(=O)(=O)c1ncccc1-c1nc(=NCc2ccccn2)c2c(-c3ccccc3)cccc2[nH]1	1772571978	HBTMNBRVFBALKR-UHFFFAOYSA-N	468.542	3.435	0	1	JGAF	
NC(=O)c1cc(Cl)c2c(Cl)c(I)n([C@@H]3CCC[C@H](N)C3)c2n1	1772601218	MHYXMWPAQOHZQD-NKWVEPMBSA-N	453.111	3.489	0	1	JGAF	
C[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(F)cn3)c2)c2cncc(F)c21	1772604569	HBNNQEQWQBWOPB-ZDUSSCGKSA-N	451.433	3.070	0	1	JGAF	
Cc1[nH]nc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(NC(=O)C4CC4)cc3)n2)c1C	1772616079	RFFYBTVCHWFYSI-UHFFFAOYSA-N	461.574	3.404	0	1	JGAF	
CC(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)nn2C)cc1	1857583401	PKFBPTMGMIMRAN-QGZVFWFLSA-N	469.563	3.303	0	1	JGAF	
COc1ccc([C@H](C(=O)Nc2ccc([Si](C)(C)C)cc2)N(C)C(=O)c2cc(O)no2)cc1	1857758611	RQLIWGALGGOPGM-OAQYLSRUSA-N	453.571	3.386	0	1	JGAF	
COc1cc(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3CC(=O)Nc2ccccc2)cc(OC)c1OC	263590272	GBPZEGDRVCGMTG-WKCHPHFGSA-N	467.566	3.466	0	3	JGAF	
Cc1cccc2c1NC(=O)[C@H](CC(C)C)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O	786587	CGODJQINAUQVIZ-ZCYQVOJMSA-N	498.668	3.201	0	1	JGAF	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)c1cc2ccccc2o1	1831951	CCZSVPNAQPZTGI-FGZHOGPDSA-N	466.921	3.370	0	1	JGAF	
C[C@@]12C(=O)N(c3cccc(C(=O)NC[C@H]4CCCO4)c3)C(=O)N1CCc1c2[nH]c2ccccc12	2112105	GKMDVMVXSOLSCD-WXTAPIANSA-N	458.518	3.317	0	1	JGAF	biogenic
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H](C(=O)c2ccc(Cl)cc2)N2CCC[C@H]32)cc1	20502669	YVJLMBZWDDLOBM-PLACYPQZSA-N	466.921	3.352	0	1	JGAF	
C1=N\CCNCCNCC/N=C\c2ccc(cc2)OCc2cccc(n2)COc2ccc/1cc2	22859977	NRZMZBQZJSDGMZ-RLVGRCEOSA-N	457.578	3.270	0	1	JGAF	
CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1	28332620	KPKIIICWHMMZAB-HSZRJFAPSA-N	488.028	3.063	0	1	JGAF	
Cc1nn(C(=O)c2ccc(S(=O)(=O)NC(=O)Nc3ccccc3)cc2)c(C)c1Br	29407091	FZQXZQHLJXPYOS-UHFFFAOYSA-N	477.340	3.461	0	1	JGAF	
COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CN[C@@H]2CCNC2)c1	49033282	MTFSICMATXENLK-GOSISDBHSA-N	473.499	3.281	0	1	JGAF	
O=C(O)c1ccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)cc1	64540690	NPOCSRYOCANNPT-UHFFFAOYSA-N	455.380	3.480	0	1	JGAF	
O=C(NC1(O)CC1)c1cn(-c2cccc(-c3ccc([C@@H]4C[C@H]4C(=O)O)cc3)c2)c2ncccc2c1=O	72110178	UGOZDRKOSSYHBA-FCHUYYIVSA-N	481.508	3.453	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@@H](C)NC[C@H]1C	95687222	RROITBJRLVSWHO-JZKQVHKSSA-N	459.547	3.029	0	1	JGAF	
Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(S(=O)(=O)c5cccc(F)c5)CC(=O)N4[C@H]3CO)cc2)c1	95795461	CZBKXPNWISBRTA-RMTZWNOUSA-N	480.561	3.161	0	1	JGAF	
CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NC3CCCCC3)O[C@@H]1CO2	95889285	NZOMELCMUPTTDB-KJXAQDMKSA-N	486.613	3.436	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccccc3F)O[C@@H]1CO2	95892026	SRWGLQOEGQWKII-RZFNWQHOSA-N	498.555	3.054	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1	95892271	ZFHJCXHZQGMPIN-BSLALVQMSA-N	487.503	3.124	0	1	JGAF	
CO[C@@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN(C(=O)Nc1ccccc1F)[C@@H](C)CO	95899025	PETXHQBGDUFNPW-FGSXEWAUSA-N	481.590	3.012	0	1	JGAF	
O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCc1cc(F)cc(F)c1	95905169	VYRLSVAEDHJUCK-AQNXPRMDSA-N	499.436	3.496	0	1	JGAF	
O=C(CC1CCCC1)Nc1ccc(NC(=O)N2Cc3ccc(C(=O)NCCO)cc3C2)cc1	167394852	BMWZKEJTAYZVHK-UHFFFAOYSA-N	450.539	3.475	0	1	JGAF	
Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)NC(C)C)cn3)[C@H](C)C2)c1C	201148716	OQUABSTXPLIQBO-GOSISDBHSA-N	459.598	3.328	0	1	JGAF	
CCCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC[C@@H](F)C1)CC2(C)C	219027755	HTQGYDKWTWXGRE-MISYRCLQSA-N	481.607	3.304	0	1	JGAF	
O[C@H](CNc1cc(-c2ccc3ncn(C4CNC4)c3c2)ccn1)CN1CCc2ccccc2C1	219778737	OMUNFVYLPZZOTI-XMMPIXPASA-N	454.578	3.074	0	1	JGAF	
C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccc(C(F)(F)F)cc2)no1	226123239	QLENNUPBCLQXOM-WDMOLILDSA-N	464.404	3.425	0	1	JGAF	
C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@H]1CCC[C@]21CO1	238786448	SDGXJVAQUZTADF-YUMWEXGASA-N	490.593	3.263	0	1	JGAF	
CC(=O)c1ccc(NC(=O)NC2CCN(CCn3c(=O)ccc4ncc(F)cc43)CC2)cc1	299822602	AORYKYHXGVGSLY-UHFFFAOYSA-N	451.502	3.024	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1	299883827	SBJFDYYKFAHRMN-DVKBMCPXSA-N	465.550	3.313	0	1	JGAF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C[S@@](=O)CC3CC3)nc1-2	586960676	XMDNWWQYEHZSHB-UMSFTDKQSA-N	476.541	3.145	0	1	JGAF	
CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	586965363	OKASICUZUDHGAU-UHFFFAOYSA-N	476.570	3.079	0	1	JGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)N(Cc2ncon2)c2ccc(Br)cc21	587372613	QBLNSNNNRSBVDT-HXUWFJFHSA-N	455.268	3.130	0	1	JGAF	
COC1CCC2(CC1)NC(=O)[C@](O)(c1cc(C)ccc1C)[C@@]21CC(=O)c2cc(C)cc(N)c2O1	587398902	GKYJOFFVKWSWLT-VVKGZDORSA-N	464.562	3.243	0	1	JGAF	
CCn1cc(I)c([C@@]2(C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)n1	962970407	GVHDIOPPTMHIHQ-ZBEGNZNMSA-N	481.668	3.302	0	1	JGAF	
Cc1cc2c(cc1O)[C@]1(N[C@H](C(=O)O)C2)C(C(=O)O)=CN([C@@H]2C[C@@H]2F)c2c1cc(F)c(F)c2Cl	963553235	SEUFHAFXAKPWRO-CIXWTQSLSA-N	494.853	3.374	0	1	JGAF	
COc1ccc(C(=O)N2CCC[C@H](c3ccccc3-c3cnc(N(C)C)nc3)C2)cc1[C@H](O)CO	1772634057	VNDBUCLSDOZZJB-YADARESESA-N	476.577	3.264	0	1	JGAF	
CCCCc1ccc(C(=O)Nc2nc3ccccn3c2C(=O)NCCCN2CCOCC2)cc1	1857611139	GEIOLLJVZPVESR-UHFFFAOYSA-N	463.582	3.381	0	1	JGAF	
COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nccc(=N)[nH]5)CC4)cc3n2)cc1Cl	1857612016	REERCJUOQLZAQV-UHFFFAOYSA-N	465.945	3.201	0	1	JGAF	
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)O[C@@H](C(=O)NC1CCCCC1)c1no[n+]([O-])c1C)O2	1857630057	HMVISGHKGFYWKJ-RDGATRHJSA-N	487.553	3.064	0	1	JGAF	
COc1c(Br)cc(C=CC(=O)NCCCNCCCCN)cc1Br	2356395544	RQACVBWPNQWEEU-UHFFFAOYSA-N	463.214	3.068	0	1	JGAF	
CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O)C(=O)O	2356409409	ICUZXKFJBKMEIZ-OUDXUNEISA-N	482.581	3.234	0	1	JGAF	
C[C@@H](CC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356863928	UTTMPNQHQIRCGZ-WYBJBJJYSA-N	485.687	3.007	0	1	JGAF	
COc1ccc(N2C(=O)CC[C@@H](C(=O)N3CCC(C(N)=O)CC3)[C@H]2c2ccc(F)cc2)cc1	4078681	VYDAEZRARBZIHC-FYYLOGMGSA-N	453.514	3.043	0	3	JGAF	
CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NCCN1CCOCC1	4152482	IPWOVAPPCKMLJX-GGAORHGYSA-N	475.948	3.418	0	1	JGAF	
CS(=O)(=O)c1ccc(-c2nc3c(s2)CN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)CC3)cc1	14949009	BIPJVYPAHKNMIF-QGZVFWFLSA-N	491.585	3.337	0	1	JGAF	
COc1cccc(-c2c3n(c(=O)n(C[C@H](N)c4ccccc4)c2=O)[C@@H](c2ccccc2)CO3)c1	28136559	AFMDTFNICURUOZ-XZOQPEGZSA-N	455.514	3.367	0	1	JGAF	
COc1ccccc1N1CCN([C@H](C)CCN2C(=O)N[C@@H]3c4ccccc4S[C@@H]3C2=O)CC1	40424444	NZIVADKFVXKLKM-ZQMYSKGWSA-N	466.607	3.363	0	1	JGAF	
CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2nc(OCCN3CCCCC3)cc2c1=O	58592118	AKDJMBHEZXZXTL-UHFFFAOYSA-N	471.989	3.206	0	1	JGAF	
CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CCN(C)C)OC3)cc1	71316149	YXCSOVNWVXUYBY-SSOJOUAXSA-N	468.602	3.207	0	1	JGAF	
COc1ccc(CCCC(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NC[C@H](C)O)cc1OC	82220304	ZDTGLNUYFCGKRU-VJBMBRPKSA-N	490.641	3.090	0	1	JGAF	
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(c1cccc(N)c1)C(=O)N(C)C2	84668727	AAFHSECTTHOVFV-UHFFFAOYSA-N	474.569	3.266	0	1	JGAF	
CC(C)(C)C(=O)OCOP(=O)(C/C=C/Cn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C	95559650	XTHNWHOEXKPSKR-BQYQJAHWSA-N	497.489	3.285	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)Cc1cccc(F)c1	95726942	XMAWOHHJTAGIBK-STXHMFSFSA-N	480.378	3.335	0	1	JGAF	
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CC1)O2	95837654	YEHDSHZOQXBOSO-KXNSMUHISA-N	499.612	3.497	0	1	JGAF	
O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccc1	95899460	CNQYPUUXWXGXIM-INZVZTLUSA-N	450.535	3.126	0	1	JGAF	
O=C(C[C@H]1SC(=O)NC1=O)Nc1nc(-c2ccc(I)cc2)cs1	96916348	ITTHADPGMNAKHH-SNVBAGLBSA-N	459.290	3.095	0	1	JGAF	
COCCOCCN1C[C@H](C(C)C)N(c2ccn3ncc(-c4ccc(-c5nc[nH]n5)cc4)c3n2)C1=O	141223330	SEKGCYCIHZJURH-OAQYLSRUSA-N	490.568	3.111	0	1	JGAF	
COc1ccc2ccn(CC(=O)N3CCN(c4scnc4-c4nc5ccccc5[nH]4)CC3)c2n1	143645577	HVJGBMMRXDCLNP-UHFFFAOYSA-N	473.562	3.394	0	1	JGAF	
Cc1ccc([C@@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)[C@H]2CCCS2)o1	207374561	KCVWGCOBGFLUEB-IAGOWNOFSA-N	455.536	3.384	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3cncc(Cl)c3)n2)CC1	222080692	UCRDWBXBXLYKPY-UHFFFAOYSA-N	459.938	3.414	0	1	JGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@H](C)CC	299875731	DKEWCFUNFQHJQT-NQSCKRDGSA-N	493.048	3.156	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)cc(Cl)c3[nH]2)[C@H](C)O)cc1	586937212	LBEMTMJCWJFODZ-VFZGTOFNSA-N	474.764	3.388	0	1	JGAF	
O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccc(F)c(F)c3[nH]2)c1	586943988	LXYAFPOHMHEURT-UHFFFAOYSA-N	468.913	3.452	0	1	JGAF	
CCOC(=O)Cc1ccc2nc(-c3cc(S(=O)(=O)NC[C@@H]4CCCO4)ccc3C)[nH]c2c1	586945379	HGNSXOLSCHHCAE-KRWDZBQOSA-N	457.552	3.101	0	1	JGAF	
NS(=O)(=O)c1cccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c12	586956911	ZENCRTCANBETBT-UHFFFAOYSA-N	488.978	3.282	0	1	JGAF	
COc1cc(N)c(I)cc1-c1nc2ccc(N3CCN(C)CC3)cc2[nH]1	587179295	UIIOVYFUQJVEGH-UHFFFAOYSA-N	463.323	3.177	0	1	JGAF	
O=C(O)c1nn(Cc2nc3cc(F)cc(C(F)(F)F)c3[nH]2)cc1I	587184977	ICXXUQKAQDVIKU-UHFFFAOYSA-N	454.121	3.268	0	1	JGAF	
Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@]3(C2)NCCc2c(C(=O)O)cccc23)cc1	963126640	WHXOQPLKCDGCFK-SANMLTNESA-N	462.571	3.330	0	1	JGAF	
CNc1ncc([C@@]2(CC(=O)Nc3ccccc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)s1	963528471	SQINHAROSCKZDC-QMHKHESXSA-N	452.536	3.070	0	1	JGAF	
CC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)N1CCC(C)CC1	2356320750	IFOSVYYIRGDWTF-GGBOSGNCSA-N	463.644	3.166	0	1	JGAF	
CCNC[C@](O)(CCCCC[C@@H]1CC[C@H]([C@@H]2CC[C@H](O)[C@@H](C)N2)C[C@@H]1CCCO)CC(=O)O	2356322102	WROIYCAGIQUBNC-YHBCDCIVSA-N	470.695	3.059	0	1	JGAF	
C[C@@H]1C[C@]2(OC(=O)C=Cc3ccccc3)C(=O)[C@]3(C)[C@@H]4[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@H](O)[C@@H]2[C@H]1O	2356484762	GYAAJCZJHMMJNM-ZMRYJPCWSA-N	482.617	3.382	0	1	JGAF	
C[C@H](C=C[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CCO	2356680984	AKZQHZDCJDFVJI-ZSSXXMQVSA-N	450.660	3.129	0	1	JGAF	
Cc1nc(-c2ccc(N(C)C)cc2)cc([C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)CCCC(=O)O)n1	2356831442	JOZOOGCQCXQFGD-ILWGZMRPSA-N	465.598	3.067	0	1	JGAF	
COc1ccc([C@@H]2[C@H](C(=O)NCc3ccccn3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1	13147421	LXYCKQUKBQBADF-DNQXCXABSA-N	461.518	3.334	0	3	JGAF	
COc1cc2c(cc1OC)[C@H](C(=O)NCCN(C)C)[C@H](c1ccc(SC)cc1)N(C)C2=O	9936538	BROCBCAKVRHNNM-VXKWHMMOSA-N	457.596	3.014	0	1	JGAF	
CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)C[C@@H](C(=O)O)c1ccccc12	26387583	VIJHIGPQZGYZNS-ISKFKSNPSA-N	491.632	3.364	0	1	JGAF	
C[C@@H](C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21	28824926	IRDXXXQQURUGJA-SJCJKPOMSA-N	469.410	3.437	0	1	JGAF	
Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4ncc(Cl)c4C)cc[nH]c3=O)nc12	29040963	WMYLLNRTTFMLHY-UHFFFAOYSA-N	467.961	3.334	0	1	JGAF	
C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(N[C@H]3C[C@H]4CC[C@@H]3C4)ncnc21	40423436	NHVSFMHVXXRXTK-FBKXBTKCSA-N	485.585	3.368	0	1	JGAF	
C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn(c23)C12CCC2	59223661	YJBDZDUXHXQAIZ-ZDUSSCGKSA-N	467.501	3.248	0	1	JGAF	
CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1[C@H](C)CC	82166524	SSTGUABSHIHMJV-FOVJLYNBSA-N	486.657	3.057	0	1	JGAF	
CCOCCC(=O)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@@H]1CCCC[C@H]1N2	82205936	UBYTXJXPRGVKNH-NHCUHLMSSA-N	462.550	3.486	0	1	JGAF	
O=C(C[C@H]1[C@@H]2C=CC=C[C@@H]2C(=O)N1c1ccc2ccc(Cl)nc2n1)N1CCC2(CC1)OCCO2	84759256	ODCORAJVSLDYFP-QYZOEREBSA-N	480.952	3.112	0	1	JGAF	in-man
COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2ccc(-c3ncccc3OC)n2n1	95577830	NFVSDGCDOWJLIG-UHFFFAOYSA-N	487.564	3.217	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccccc1	95832575	XOJYTORVKQZDSJ-DYLHXGEVSA-N	479.621	3.316	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(OC)cc4)cc3C(=O)N2C)O1	95889418	UPADMYAUSIELRV-BKULYWANSA-N	495.576	3.244	0	1	JGAF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3cccs3)CC2)C1	101588079	QRCXBRBVGCPSRI-CXGRPWHSSA-N	481.540	3.128	0	1	JGAF	
C1=N\CCNCCNCC/N=C/c2ccc(cc2)OCc2cccc(n2)COc2ccc/1cc2	104253876	NRZMZBQZJSDGMZ-LJHNCSMGSA-N	457.578	3.270	0	1	JGAF	
COc1cc(CN2C(=O)N(c3cnn(Cc4c(C)noc4C)c3)C(=O)C2(C)C)cc(OC)c1	115731931	ISTSPBZGEFTDAT-UHFFFAOYSA-N	453.499	3.301	0	1	JGAF	
CC[C@@H](NC(=O)c1cc(C(=O)NCc2cnccn2)n2c1COCC2)c1ccc(F)cc1Cl	146061679	FZUGSAVVQIPRCQ-LJQANCHMSA-N	471.920	3.412	0	1	JGAF	
CCC[C@@](C)(O)[C@H]1C[C@@]23C=C[C@@]1(OC)[C@H]1Oc4c(OC(C)=O)ccc5c4[C@]12CCN(C)[C@H]3C5	169621198	LFYBMMHFJIAKFE-JQJZAUAASA-N	453.579	3.383	0	1	JGAF	in-man
O=c1nc(OC[C@H]2COc3ccccc3O2)cc2n1CCc1cc(OC[C@@H]3CCCO3)ccc1-2	209698258	FQPSTUOCRVNDAG-VQTJNVASSA-N	462.502	3.243	0	1	JGAF	
O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(CN3CCCCC3)ccc1-2	220114740	AKJPKCGFAYBANE-HXUWFJFHSA-N	460.534	3.066	0	1	JGAF	
C/C=C(\C)C(=O)O[C@H]1O[C@@H]2C[C@@H]3[C@@](C)(CC[C@H]4CCO[C@H]4O)[C@H](C)C[C@H](OC(C)=O)[C@]13[C@@]1(CO1)C2	255262127	RCMIEMHQDSMCOM-FMKMQAMYSA-N	492.609	3.499	0	1	JGAF	
CC(=O)O[C@@H]1OC(=O)C=C1[C@H](O)C[C@@H]1[C@](O)(CO)CC[C@H]2[C@]1(C)CC[C@@H]1C(C)(C)CCC[C@]12C	257523878	QNZZHRCSGTYEAW-WGJAQEIPSA-N	478.626	3.492	0	1	JGAF	endogenous,in-man
COc1cccc(CC(=O)Nc2ccc3c(ccn3CC(=O)N[C@@H](CC(C)C)C(=O)O)c2)c1	299833198	LNURSLQGEDQYRP-NRFANRHFSA-N	451.523	3.447	0	1	JGAF	
CN1CCC[C@@H]1COC(=O)[C@H]1CCCN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C1	299882214	PISPYECQOALEMC-FUHWJXTLSA-N	458.540	3.208	0	1	JGAF	
O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	586946382	WMTUKJSVWFXMKI-UHFFFAOYSA-N	482.547	3.422	0	1	JGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C(C)(C)C	587205294	OXIUPEKUKFJUAU-SFHVURJKSA-N	466.604	3.066	0	1	JGAF	
CCOC(=O)/C=C1/SCC(=O)N1C[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1	587413242	FXWAKGXQYJRDMS-QTUJNPFGSA-N	452.532	3.418	0	1	JGAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1S(=O)(=O)N1CCOCC1	587609036	UJOPHZHMUHSTEH-URXFXBBRSA-N	467.499	3.116	0	1	JGAF	
COc1ccc([C@]2(CNC(=O)CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587757334	UNYMPUGCJVFPOF-DMZKTXOQSA-N	479.346	3.356	0	1	JGAF	
COC(=O)c1nn(C)c(C)c1[C@H]1c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	962634627	WLPHDBPIWKVKOV-FXAWDEMLSA-N	471.510	3.054	0	1	JGAF	
Cc1cc(CNC(=O)c2cc([C@@H]3CCNC[C@H]3COc3ccc4c(c3)OCO4)ccc2F)n[nH]1	1772570289	AHCBMZHRZKZRMY-PXNSSMCTSA-N	466.513	3.288	0	1	JGAF	
CC1=N[N+](C)=C(C)[C@@H]1NS(=O)(=O)c1c(Cl)cc(-c2cccc3c2CCNC3)cc1Cl	1772627718	LFLBHWFIDNBGKE-HXUWFJFHSA-N	466.414	3.446	0	1	JGAF	
CCO[P@@](=O)(CCCCCCNC(=S)SC[C@H](NC(C)=O)C(=O)O)c1ccccc1	1857766726	LBFBHUDXFCCPNY-JMQGSBJISA-N	474.585	3.384	0	1	JGAF	
COc1cc(C2=CC3=NO[C@@](CO)(c4ccc(F)cc4)N3CCO2)ccc1-n1cnc(C)c1	1911582060	ANQFDNCBCZMHHP-DEOSSOPVSA-N	450.470	3.191	0	1	JGAF	
CCC[C@@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)C(=O)[C@@H]1C	2356405319	PKKZNSZCFXCHRE-IFDNJSJMSA-N	492.616	3.350	0	1	JGAF	
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O)C(=O)O	2129756	ICUZXKFJBKMEIZ-CUVVAGTFSA-N	482.581	3.234	0	1	JGAF	biogenic
COCCCN(C(=O)c1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21	2492719	KIUVJEOEBFCXIW-QHCPKHFHSA-N	497.567	3.308	0	1	JGAF	
COc1cc([C@@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc(OC)c3O[C@@H]2CO)ccc1O	14442061	NIOAGUZTTGFPGK-NOZRDPDXSA-N	494.452	3.467	0	1	JGAF	biogenic
COc1cccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(=O)O)CN2CCc3cc(F)ccc32)c1	14971565	YLLKTSVLFWTXPB-UNMCSNQZSA-N	499.583	3.391	0	1	JGAF	
CC[C@@H]1O[C@@]2(C)[C@@H](O)[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)O[C@]1(C)[C@H]2OC(C)=O	28539459	QXCOFYWOWZJFEA-PNEKRCAKSA-N	460.523	3.100	0	1	JGAF	
CCCCOCCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(Nc2ccccc2)n1	82084468	UJTVMCPLGAFJDD-IBGZPJMESA-N	494.639	3.172	0	1	JGAF	
CCN(CC)CCCNc1nc(N2CCN(C(=O)c3ccoc3)CC2)nc2cc(OC)c(OC)cc12	82118305	WUYLHNVOMYSLEF-UHFFFAOYSA-N	496.612	3.346	0	1	JGAF	
CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C	82236197	ZKNMFVXQENDUHS-CYFREDJKSA-N	480.609	3.020	0	1	JGAF	
CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C	84688589	PKDDUEWBUKTROQ-VCOUNFBDSA-N	481.081	3.034	0	1	JGAF	
COc1cc(C(=O)NC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)ccc1N	95561855	GPRHHSZIXIDKDN-OAHLLOKOSA-N	468.381	3.218	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)N(C)C[C@@H](C)[C@@H](OC)CN(C)C3=O)cc1	95688399	WNEVNPYHFIROBB-YTZAWJCFSA-N	469.582	3.383	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccn2)Oc2ncc(C3=CCCCC3)cc2C1=O	95699718	LPJRRKTZANPNQV-YDIMBITNSA-N	478.593	3.426	0	1	JGAF	
COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)CC1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95701607	UJLXWLDNJMIWLT-HHJKRLRDSA-N	488.650	3.473	0	1	JGAF	
O=S(=O)(c1cccs1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1	95875097	XJRDQLOSBDHHNP-SCTDSRPQSA-N	471.442	3.124	0	1	JGAF	
COc1cccc([C@@H]2[C@@H](C(=O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1	110930568	WSJUPUGVDADFTO-LEWJYISDSA-N	450.447	3.165	0	1	JGAF	
CC(C)N1CC[C@@](Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)c3cn(C)cn3)c2)C1	114260817	RJMXPCSRWXTANQ-SANMLTNESA-N	482.650	3.372	0	1	JGAF	
Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(F)c(C)c3)CC2)n1	143136986	DRTQKAKOLNLJIV-HSZRJFAPSA-N	495.599	3.133	0	1	JGAF	
CC(=O)N(C)C[C@H](O)COc1cc(-c2cnn(C)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2	144869159	FKTNXEZGCIYYBS-QMHKHESXSA-N	475.467	3.084	0	1	JGAF	
Cc1ccc(-n2nc(C3CN(Cc4ncco4)C3)cc2NC(=O)c2cnn3cccnc23)cc1	145898972	LBHFPKXXPZEDIJ-UHFFFAOYSA-N	454.494	3.063	0	1	JGAF	
CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C/C(=O)OCC/C(C)=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1	195156665	GXCGYHWSYNQVHU-VWFRAIFSSA-N	484.545	3.120	0	1	JGAF	
CCCOC(=O)[C@H]1[C@@H](C(=O)OCC[Si](C)(C)C)[C@H]2CC(=O)[C@H]1c1cc(OCC(=O)O)ccc12	198102638	NPMSMFQXVINOFH-KVJIRVJXSA-N	476.598	3.371	0	1	JGAF	
Cc1nc2ccc(Nc3nc(=O)n(CC(C)(C)C(=O)O)c(=O)n3Cc3ccc(Cl)cc3)cc2o1	200525729	MDIBYOPAIJSTAN-UHFFFAOYSA-N	483.912	3.411	0	1	JGAF	
COc1c(OCC(C)(C)OC)ncnc1N1CC[C@@H](Oc2ccc([C@H](C)NC(C)=O)cc2)C1	221215445	CAVJIIXKWNNILE-OXJNMPFZSA-N	458.559	3.144	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccccc4[nH]3)cccc12	586934418	BFIWJRRZQCOLOV-FQEVSTJZSA-N	479.610	3.065	0	1	JGAF	
Cc1c(Br)cnc2nc(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)[nH]c12	586945937	CXYWLDZDKZYEPO-ZDUSSCGKSA-N	451.346	3.153	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c12	586961366	VGGWPCVJWAXUSP-SANMLTNESA-N	470.414	3.316	0	1	JGAF	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1	587202734	GDZHTRJFDDJIRN-LLVKDONJSA-N	451.243	3.303	0	1	JGAF	
CCOC(=O)N1CCc2c(sc3ncn(C[C@@]4(C)NCCc5ccc(F)c(C)c54)c(=O)c23)C1	962093576	QBGVFNUFARSMFD-XMMPIXPASA-N	470.570	3.481	0	1	JGAF	
Cc1cc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)cc(C)c1OCC(=O)NCC(F)(F)F	962915267	BEWWVFWEOOXROA-QFBILLFUSA-N	454.420	3.188	0	1	JGAF	
Cc1ccc2c(c1)CC[C@@]21NC(=O)c2c3c(c(O)c(=O)n21)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3	1772581230	RCGWAMIVNITIRE-SANMLTNESA-N	493.922	3.244	0	1	JGAF	
CCc1nnc([C@@](C)(CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)o1	1772618244	SNSSEDVYOXPLGC-HSZRJFAPSA-N	471.464	3.083	0	1	JGAF	
CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C(F)(F)F)n3)c2)c2cnccc21	1772646784	KLVVFVJYOFULLV-UHFFFAOYSA-N	486.454	3.244	0	1	JGAF	
COc1ccc(Cc2nc(=O)c3c(C)nc([C@@H](CCC(=O)c4ccccc4)[C@@H](C)O)n3[nH]2)cc1OC	1772651189	WZHZQMICTSHGDO-XLIONFOSSA-N	490.560	3.462	0	1	JGAF	
COc1ccc(-c2cc3c(nc(O)n3-c3cc(OC)c(OC)c(OC)c3)c(C(N)=O)n2)cc1F	1857547799	LBIRIAVDULXXLF-UHFFFAOYSA-N	468.441	3.066	0	1	JGAF	
COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@H](NCc4ccc(Cl)c(Cl)c4)[C@@H]3O)c2cc1OC	2356296776	NWTBFJQFAWCKRQ-FXTUREPZSA-N	480.348	3.176	0	1	JGAF	
CCC(=O)[C@](C)(O)C=CC[C@H](C)C=C[C@@H]1OC(=O)C[C@H](O)CC[C@](C)(O)[C@H](OC(C)=O)C=C[C@H]1C	2356647200	FBTALAWSSYIJIO-STJQXAKESA-N	494.625	3.187	0	1	JGAF	
C[C@H](O)c1cc2c(cc1NC(=O)C1=CNN3C1=N[C@H](c1ccco1)C[C@H]3C(F)(F)F)OCO2	12468318	LEVPIBMITIWSLG-KCJDHBRGSA-N	464.400	3.179	0	3	JGAF	
Cc1sc2ncn(CC(=O)Nc3ccc(F)cc3)c(=O)c2c1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1	9935415	CAPHSFXNHURUMR-ZIAGYGMSSA-N	492.598	3.211	0	1	JGAF	
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)c1ccc2ccc(Br)cc2c1	13473332	VUJUKPADIHZTDG-BOYOMHKPSA-N	459.340	3.346	0	1	JGAF	
Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCc3c(C(=O)O)nc(C)n3-c3ccccc32)n1	13561031	JGCMJLQTOLPTCY-KCWPFWIISA-N	499.527	3.165	0	1	JGAF	
CN(C)CCNC(=O)Nc1ccc(N(C)c2ccnc(Nc3cccc(CS(C)(=O)=O)c3)n2)cc1	14945161	ZHOYAULWNHDIJV-UHFFFAOYSA-N	497.625	3.216	0	1	JGAF	
CC(C)[C@H](NC(=O)CCc1ccccc1)[P@@](=O)(O)O[C@H](C(=O)O)c1cccc(NC(=N)N)c1	16052377	FCWKSOJGKKFIAW-VQTJNVASSA-N	476.470	3.051	0	1	JGAF	in-vitro
O=C(O)CCCC(=O)N1CC[C@@H]2[C@@H]1C(=O)N(c1cccc(F)c1)C(=O)N2Cc1cccs1	25229316	SCDLPTCQPDPGPB-YLJYHZDGSA-N	459.499	3.080	0	1	JGAF	biogenic
C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)N1CCOCC1)n2C)c1ccccc1	28822409	MTKCYOINNNUGKU-KRWDZBQOSA-N	482.548	3.348	0	1	JGAF	
O=c1cc(-c2ccccc2)oc2cc(OC[C@@H](O)CNC[C@@H](O)COc3ccccc3)ccc12	29554281	ROBKDTRRRYSYOW-RTWAWAEBSA-N	461.514	3.229	0	1	JGAF	
CCOC(=O)CN1CCN(c2nc(NCCCc3ccccc3)c3cc(OC)c(OC)cc3n2)CC1	82131169	VIAWMBUXEYLDEH-UHFFFAOYSA-N	493.608	3.377	0	1	JGAF	
COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)c1	84422466	IWEIWIWPRAOAAI-RSXGOPAZSA-N	457.574	3.462	0	1	JGAF	
O=C(Cc1cn(CCNC2CCOCC2)nc1C(F)(F)F)NCc1ccc(F)cc1Cl	95553893	VKGDUSDQDJOTIB-UHFFFAOYSA-N	462.875	3.322	0	1	JGAF	
CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N(C)C[C@@H](C)[C@@H](CN(C)C(=O)OC(C)(C)C)O2	95661449	JONMYWTTZLSNSX-OXQOHEQNSA-N	462.591	3.481	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)[C@H]1CCCN1C	95678944	PIMBJQHAALXIRA-YXVKNGOVSA-N	493.648	3.264	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)Cc1ccccn1)C[C@H](C)[C@@H](OC)CN(C)C2=O	95687973	ZHTWHZLVOPBLSL-GLDPYIMESA-N	496.608	3.005	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3C)cc2OC[C@@H](C)N(C)C[C@H]1C	95692167	VMCYUUKPCWGJCJ-DNVFCKCGSA-N	489.638	3.232	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)NC1CCCCC1)O2	95699352	HFDQWPVXCVDKRO-CRXNKMEDSA-N	458.603	3.309	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)CC1CCOCC1	95700636	SDCWBLAJCYAZPV-CEYNDMKZSA-N	485.600	3.466	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1	95702003	VVPBFVZIGKKTGA-AXHZCLLHSA-N	480.609	3.402	0	1	JGAF	
CNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)c3cnn([C@H]4CC[C@H](O)CC4)c3n2)cc1	100752322	LQBQQAXIISEIGM-FGYAAKKASA-N	477.569	3.088	0	1	JGAF	
NC(=O)[C@]12CC3C[C@@H](C1)[C@@H](OC(=O)N1CC[C@@H](Nc4cc(C(F)(F)F)ccn4)C1)[C@H](C3)C2	101371280	URHJIWIOXIKZOG-SHRHUIHFSA-N	452.477	3.403	0	1	JGAF	
Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@@]1(C)C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2	101543666	IDOZZJFHEYUHMV-ICXNEICTSA-N	467.031	3.247	0	1	JGAF	
COc1c(C(C)(C)C)cc(-n2ccc(=O)[nH]c2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12	103268745	KDJNKCFVCQPGNF-UHFFFAOYSA-N	494.573	3.419	0	1	JGAF	
Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2ccccc2CN2CCN(C)CC2)cc1	117305041	XZGSTILRQIGGME-UHFFFAOYSA-N	453.612	3.252	0	1	JGAF	
CCN[C@H]1CCc2ccc(CNS(=O)(=O)c3cn(C)cn3)cc2[C@H]1Cc1ccc(F)cc1	142599370	ACNWCFDXVXOFLC-PKTZIBPZSA-N	456.587	3.288	0	1	JGAF	
NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCN1CCN(c2ccc(Cl)cc2)CC1	169310381	OJZYHORCNXRDAF-QHCPKHFHSA-N	455.002	3.071	0	1	JGAF	
Cc1ccc(Cn2c(Nc3ccc(OC(C)C)c(C)c3)nc(=O)n(CCCC(=O)O)c2=O)cc1	200507518	PTNDSIGCKJDYDW-UHFFFAOYSA-N	466.538	3.466	0	1	JGAF	
CC(C)(O)C(=O)NC[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1	207152695	KIZVLXLTDRDAPS-LLVKDONJSA-N	469.592	3.330	0	1	JGAF	
CNc1nc(-c2nc3ccc(N4CCOCC4)cc3n2Cc2ccccc2)cn2c(C)nnc12	209382366	PXHFZHKBGPQRAX-UHFFFAOYSA-N	454.538	3.376	0	1	JGAF	
NC(=O)[C@@H]1CCCN1CCOCC1[C@H]2CN(c3ncnc4scc(-c5ccc(F)cc5)c34)C[C@H]12	223011274	AAFIZEFWYLOSAA-WFXMLNOXSA-N	481.597	3.146	0	1	JGAF	
CCOC(=O)Cc1ccc2nc(-c3cccc(S(=O)(=O)Cc4nnc(CC)o4)c3)[nH]c2c1	586923217	GOMRGFYCDKPICD-UHFFFAOYSA-N	454.508	3.255	0	1	JGAF	
COc1cc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)ccc1OCC(=O)NC(C)C	587222408	JTBHCQXCBBHRRK-UHFFFAOYSA-N	471.457	3.435	0	1	JGAF	
COC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OCc1ccccc1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587435483	HZJWAHZTMIYMNK-HHJKRLRDSA-N	451.475	3.156	0	1	JGAF	
COc1ccc(N2N=C(C(=O)O)[C@]3(CC2=O)N[C@H](C)Cc2cc(Br)c(F)cc23)cc1	587767706	JELYKIJRZMEMBL-WSVYEEACSA-N	476.302	3.204	0	1	JGAF	
COc1cc2c(cc1OC)[C@@](C)(c1ccc(S(=O)(=O)NCCCN(C)C)cc1)N(C)[C@H](C)C2	962569068	MCMBCGLPWFAMOO-IQGLISFBSA-N	475.655	3.074	0	1	JGAF	
CCCCC[C@@]1(CCC(=O)N[C@H]2CCOC2=O)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962973317	VVYDJHUTBJPZER-WCJKSRRJSA-N	472.916	3.205	0	1	JGAF	
CC[C@H](C)[C@@H](NC(=O)/C(=C/c1ccccc1)CN1CCN(c2ccc(O)cc2)CC1)C(=O)O	1772581180	MWNBCMMOEYBITB-ZNLUZJJASA-N	451.567	3.213	0	1	JGAF	
C[C@@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)c1cccc(Cc2nnc(O)c3c2CCCC3)c1	1772603539	TXGLOEQEPIEGFK-CYBMUJFWSA-N	472.471	3.307	0	1	JGAF	
Cc1nnc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCC[C@@H]3c2ccc(F)c(F)c2F)o1	1911575948	UBJUQEJCMXFAOZ-FCIKYMEBSA-N	459.476	3.061	0	1	JGAF	
CNC(=N)N[C@H](CCCC(=O)CC(=O)CCc1ccc(O)c(OC2CCCC2)c1)CCN1C=CNC1	2356859767	TYIVNQSPLWSFRZ-OAQYLSRUSA-N	499.656	3.181	0	1	JGAF	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)NC(=O)N1CCCC(=O)O	13125830	FMJJUGXVYSKUGE-JOCHJYFZSA-N	452.463	3.364	0	3	JGAF	
C[C@]1(C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)CCN1C(=O)CCc1ccccc1	61906833	GYYXZIZZBHUNIT-HXUWFJFHSA-N	454.470	3.134	0	3	JGAF	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC1=Nc2ccncc2S(=O)(=O)N1c1ccccc1	5983974	WEEOAGACJZAGOW-NRFANRHFSA-N	475.530	3.133	0	1	JGAF	
CO[C@H]1CCC[C@@H](C(=O)CN2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)C1	13729593	UHFGEKKRWIBCPB-LDVJMBRRSA-N	472.626	3.294	0	1	JGAF	
O=C(NC[C@H](c1ccccc1)N1CCN(C[C@@H](O)COc2ccccc2)CC1)c1ccc(F)cc1	26159209	IVZIIWNEAMMPEW-XNMGPUDCSA-N	477.580	3.354	0	1	JGAF	
COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=C(c3ccccc3)C(=O)O[C@H]1C)C2=O	27525179	OVWJJRKNGSBFAQ-AWEZNQCLSA-N	457.504	3.294	0	1	JGAF	
CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3CNCCN)CC2)[C@H](c2ccc(Cl)cc2)C1	28959741	ONKJPBSTNUHLAL-LOSJGSFVSA-N	484.088	3.161	0	1	JGAF	
O=C([C@H]1CCCN(Cc2ccc(CN3CCC[C@@H](C(=O)N4CCCC4)C3)cc2)C1)N1CCCC1	29489825	NZLWSJIQURXAMP-WMPKNSHKSA-N	466.670	3.355	0	1	JGAF	
CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	34847379	XLWAZPOTNYVSEM-LZIXKPRNSA-N	481.593	3.032	0	1	JGAF	
CCO[C@@H](C1=C[C@@H]2C(c3ccc(OC)cc3)=NN(c3ccccc3)[C@@H]2N=C1)[C@H](OC)[C@@H](O)COC	40394422	FYNYBKRHJQNNEN-XXEBQWMLSA-N	479.577	3.300	0	1	JGAF	
CN1CCN(CC(=O)N2CCC3(N(C)C)C[C@@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1	40954501	DAXDJUTYKJBGPM-VPBQXGPPSA-N	460.666	3.497	0	1	JGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1	40974229	DLLCDWXNWWRIFJ-HXUWFJFHSA-N	496.607	3.412	0	1	JGAF	
CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CCN(C)C)OC3)cc1	71319026	YXCSOVNWVXUYBY-GKVSMKOHSA-N	468.602	3.207	0	1	JGAF	
COC(=O)c1cccc(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@H]3C2)c1Cl	72175247	PKVWBJMFDJXWFS-NZSAHSFTSA-N	482.924	3.163	0	1	JGAF	
Cc1ccc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)OCCN(C)C)co2)cc1	82074583	UODSYPNSRHJPMB-QFIPXVFZSA-N	451.523	3.070	0	1	JGAF	
O=c1c(NCc2cccc(O)c2)c2n(c(=O)n1Cc1ccsc1)C[C@H](Cc1ccccc1)N2	82204956	GFMPALJWIBFKGB-FQEVSTJZSA-N	460.559	3.474	0	1	JGAF	
Cc1cccc2cc(Cn3nc(C#C[C@@H](C)O)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12	88345732	MVLVWYIBYUMIEQ-MRXNPFEDSA-N	484.947	3.455	0	1	JGAF	
CSC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1	95577663	VUYATNXVIVXEMG-UHFFFAOYSA-N	466.560	3.040	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccn1)[C@H](C)CO2	95688245	CVXZYPWLHKSGAR-XLNZFTOWSA-N	468.598	3.436	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cccnc1)[C@H](C)CO2	95688892	LTXUUMGQLHONAZ-IECBHUPTSA-N	468.598	3.436	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95717012	NKLSEYRUEMFGSG-YDHSSHFGSA-N	474.623	3.299	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@@H]1C	95865171	UUOIXUNLVHGQEP-BSRJHKFKSA-N	488.629	3.349	0	1	JGAF	
COCC(=O)N1CCC2(CC1)CN(Cc1cccc(OC)c1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12	95865953	RFMLPQGZXOMTIL-XMMPIXPASA-N	493.604	3.241	0	1	JGAF	
CCCc1cn(CC[C@@H]2CC[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@@H](CO)O2)nn1	95906958	SSPNQURAWOTIHG-ICDZXHCJSA-N	484.622	3.175	0	1	JGAF	
CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cccnc3)CC2)CC1	100070033	XOZBPBSXMJMBOL-MEMLXQNLSA-N	458.628	3.281	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCOCC5)ccc4c3c2)cc1	113208902	XYYZRYKRDSOMSS-UHFFFAOYSA-N	470.529	3.261	0	1	JGAF	
O=C(N[C@@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5)c1ccc(Cl)cc1	169693001	TXKIESIEWNDVGJ-BGGLDNQRSA-N	480.992	3.408	0	1	JGAF	
COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3ccccc3CCO)n1)CCN2	200872952	AHCNAZKGJPRTHG-UHFFFAOYSA-N	462.554	3.312	0	1	JGAF	
Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NC(CO)(CO)c1ccc(F)cc1	209446022	CZUGKPRHQSNSDY-UHFFFAOYSA-N	485.462	3.249	0	1	JGAF	
Cc1c(F)cncc1-n1c([C@@H](Nc2nc(N)nc(N)c2C#N)C2CC2)nc2cccc(Cl)c2c1=O	220865096	WGAFHSBUSIMICN-SFHVURJKSA-N	491.918	3.271	0	1	JGAF	
COc1cnc(C(=O)Nc2cc(Cl)c(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)cn1	223549618	UJACHSGNPAQFMC-SJCJKPOMSA-N	461.803	3.411	0	1	JGAF	
CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(CC(F)(F)F)C3)ccc21	299836152	MSGJPCGXFLUMET-UHFFFAOYSA-N	460.566	3.207	0	1	JGAF	
CSc1ccc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1	586934246	DMRNQRTZUOUVNM-IBGZPJMESA-N	483.619	3.399	0	1	JGAF	
CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5c(O)ncnc5[nH]4)c3c2)cc1	586953923	SOGJTUOKBPCCNS-UHFFFAOYSA-N	478.490	3.179	0	1	JGAF	
O=S(=O)(c1ccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c2c1)N1CCOCC1	587017990	SJRFVAKYEQRCOJ-UHFFFAOYSA-N	498.586	3.069	0	1	JGAF	
O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2ccc(-n3cnnn3)cc2[nH]1	587109584	ZLMXPYQTTRPWKF-MRXNPFEDSA-N	463.445	3.083	0	1	JGAF	
CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	587114414	TYCNSTMPILVMSW-LJQANCHMSA-N	454.474	3.232	0	1	JGAF	
CCOC(=O)c1cc(Br)c2[nH]c(CNC(=O)CNC(=O)OCc3ccccc3)nc2c1	587227316	KNOIMABBSBKHBP-UHFFFAOYSA-N	489.326	3.045	0	1	JGAF	
O=C(Nc1ccccc1)c1ccc(-c2nc3cc(C(=O)N4CCN(CCO)CC4)ccc3[nH]2)cc1	587247569	PMOUZPWAYYDUKZ-UHFFFAOYSA-N	469.545	3.232	0	1	JGAF	
COc1cc2c3c(c1)O[C@H](c1c(C)nn([C@@H]4CCS(=O)(=O)C4)c1N1CCCCC1)[C@@H](C2)C3=O	587453567	TYWBYZIQDXWASQ-QSAZIKIQSA-N	471.579	3.039	0	1	JGAF	
COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCc1nnnn1C	587761820	WQQLETLQKVLCKL-GIPWTMENSA-N	462.323	3.323	0	1	JGAF	
CCOC(=O)c1cc([C@]2(CCC(=O)O)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c[nH]1	962917902	HGQOWJWNRCXALC-LVXARBLLSA-N	494.500	3.397	0	1	JGAF	
CCOc1ccc([C@@]2(CCCCCCC(=O)O)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963214788	MIAHPBZDNBXGSL-BERHBOFZSA-N	494.592	3.235	0	1	JGAF	
COc1cc2c(cc1OC)[C@@](C)([C@@H](N=O)C(C)=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963733888	YVTKYVCJXRIGNF-ZCYQVOJMSA-N	463.490	3.392	0	1	JGAF	
COC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1	1911572539	DCXVUQSMBOCIKC-UHFFFAOYSA-N	466.538	3.152	0	1	JGAF	
C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](OS(=O)(=O)O)C[C@@H]1C[C@H]3O	2356810027	AUVYDCOKXDDYKR-DHGUMFSKSA-N	488.643	3.276	0	1	JGAF	
CS(=O)(=O)c1ccc(-c2sc3ccccc3c2C(=O)NCCCN2CCOCC2)cc1	61948029	PSRSQCJBTCNCLI-UHFFFAOYSA-N	458.605	3.424	0	3	JGAF	
O=C(C(=O)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1cccs1	199719210	ZNTAQLIZHAUUMO-UHFFFAOYSA-N	460.499	3.167	0	3	JGAF	
CNC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21	768169	HQBGINSBLGQSDP-QFIPXVFZSA-N	482.556	3.013	0	1	JGAF	
COC(=O)NC(=O)C[C@@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21	13601308	XRFPLHDCQNIGDZ-HNNXBMFYSA-N	463.259	3.127	0	1	JGAF	
CCOC(=O)[C@@]1(CC)N[C@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	19500702	YSWQHCQXQIVKLU-MTPWMDRRSA-N	494.544	3.068	0	1	JGAF	
O=C(N[C@@H]1CCN2C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1)c1ccnc(Cl)c1	25205287	SATJHTYJJFQNRT-DOMZBBRYSA-N	468.819	3.363	0	1	JGAF	biogenic
CCO/C(O)=C1\C(COC[C@H](O)CO)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl	26467817	NPAQJDCIIHYAEG-RDEYBAJTSA-N	474.337	3.155	0	1	JGAF	
CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(N4CCC(O)CC4)nc3c2)n1	27547614	FNJBNMCWTQNFKV-GQCTYLIASA-N	468.579	3.119	0	1	JGAF	
O=C(CN1CC[C@H](NC(=O)c2ccccc2)C1)N[C@H]1CCc2cc(F)ccc2[C@@H]1Cc1cccnc1	29397152	MPEMKOPWGHCHBU-URORMMCBSA-N	486.591	3.482	0	1	JGAF	
COc1cc(Nc2nc(NCc3ccc(F)cc3F)n3ccnc3c2C(N)=O)cc(OC)c1	40874284	XDLVCBLTMLRXEL-UHFFFAOYSA-N	454.437	3.479	0	1	JGAF	
O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CONC(=O)CCc1cccc2ccccc12	58581329	ASWXZMMUPKXSHC-QFIPXVFZSA-N	478.501	3.159	0	1	JGAF	
CCN(CCNC(=O)c1cnc2cc(I)ccc2n1)Cc1ccnc(F)c1	71294732	NPFGZEXRBBLHMK-UHFFFAOYSA-N	479.297	3.020	0	1	JGAF	
CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NCC1CCCCC1	82084149	ZPWXTFAIPYAIII-KRWDZBQOSA-N	464.613	3.025	0	1	JGAF	
CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCCSC)OCC	82218661	PTKNMFBICWAANP-PMACEKPBSA-N	486.571	3.308	0	1	JGAF	
CCOC(=O)CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1	95555906	ZPHWSTHBADVSGT-NRFANRHFSA-N	469.538	3.160	0	1	JGAF	
COC(=O)c1c(Cc2ccc(S(=O)(=O)CCO)cc2)c(=O)c2ccc(F)cc2n1-c1ccccc1	95557905	RWVFVOHUWIBKDI-UHFFFAOYSA-N	495.528	3.273	0	1	JGAF	in-vitro
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O	95701273	VAGLVMHLEMCJEA-STSQHVNTSA-N	476.639	3.281	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)Cc1cccnc1	95702329	CVLCILHBMUDDKV-RLSLOFABSA-N	460.578	3.496	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95703069	FNDKWMIANAFXOJ-HMFYCAOWSA-N	454.571	3.020	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)CC1CCOCC1	95730447	WLSSZJWPMNLWIC-DFIYOIEZSA-N	492.682	3.381	0	1	JGAF	
COc1cc(C(=O)OCCCN2CCCN(C(=O)OC(C)(C)C)CC2)cc(OC)c1OC	95755683	RGWSKVNUYWMETQ-UHFFFAOYSA-N	452.548	3.202	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1)CC31CCN(S(C)(=O)=O)CC1	95864650	HMRDFTQRJVJKBP-QFIPXVFZSA-N	469.607	3.019	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccccc1)CC31CCN(C(C)=O)CC1	95865877	GNLHWDMWGBPEID-QHCPKHFHSA-N	461.562	3.256	0	1	JGAF	
C[C@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cc(F)ccc2F)O1)c1ccccc1	95887104	DQNXWMIBEYQZGI-IOWYWUGASA-N	474.548	3.342	0	1	JGAF	
O=C(c1ccc(C(=O)N2CCC[C@@H](N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1	96284355	HJRRVFVKTJZBCD-XMMPIXPASA-N	452.643	3.478	0	1	JGAF	
COc1ccc(-c2nnc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)o2)cc1	96923040	RHKDOOCXEYOWLT-UHFFFAOYSA-N	468.457	3.275	0	1	JGAF	
C[C@H]1CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@@H](C)[C@]1(O)C1CC1	101337959	ORHLDSXKDGTRSE-FFHRYBFCSA-N	456.537	3.230	0	1	JGAF	
CNC(=O)c1nn(C)c2c1CCCc1cnc(Nc3ccc(Br)cc3OC)nc1-2	147840607	IDEGLRBNYHMVQX-UHFFFAOYSA-N	457.332	3.240	0	1	JGAF	
O=C(Nc1ncc(Br)s1)[C@@H]1[C@@H]2CC[C@H]([C@H]1C(=O)NC[C@H]1CCCNC1)C21CC1	168572637	UQZKYYHRQXEUPM-XNHWPECASA-N	467.433	3.012	0	1	JGAF	
CC(C)(Cn1c(=O)nc(Nc2ccc(O)c(Cl)c2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O	200508220	GIRJLUJEDZDUPQ-UHFFFAOYSA-N	479.320	3.320	0	1	JGAF	
CC(=O)NCCCN(CCCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)/C=C/c1ccc(O)cc1	238784059	OROUPGAZCMLNGW-KAVGSWPWSA-N	479.577	3.076	0	1	JGAF	
C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)[C@@H]2C[C@@H]2[C@@]23C[C@H]4C[C@@H](O[C@]4(C)C2)[C@H]13	299807415	FFEGNHIPMUDAMB-NAWQCKRQSA-N	455.507	3.314	0	1	JGAF	
COc1ccc(NC[C@@H]2C(=O)[C@@]34[C@@H](CC[C@@H]2[C@H]3O)[C@]2(C)CCC(=O)C(C)(C)[C@H]2C[C@H]4O)cc1	299833536	YMEPPTKEHNUPIS-JMPLJPSLSA-N	455.595	3.456	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](C)[C@@H](O)c1ccccc1	299887326	YREALEITZAGGCD-CBQKNNIGSA-N	466.578	3.386	0	1	JGAF	
CCOC(=O)CCOCCCOCCc1nc2cc(C(=O)OC)cc(Br)c2[nH]1	587566406	LKSYSSATULYPGV-UHFFFAOYSA-N	457.321	3.031	0	1	JGAF	
COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCc1nnnn1C	587580999	FSMUUUPLDKPGIR-QPPBQGQZSA-N	460.446	3.206	0	1	JGAF	
Cn1ncc(I)c1C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587658836	SSNGEBMGFNHWSG-UHFFFAOYSA-N	474.233	3.229	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(N3CCOCC3)nc3ccccn3c2=O)N1	587794474	VFMPOVUHOFCLQY-ZUOKHONESA-N	473.346	3.056	0	1	JGAF	
Cc1c(I)cnn1C[C@]1(C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962693836	GRYSIAPUECTIIC-ZBFHGGJFSA-N	497.230	3.468	0	1	JGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]1(c1ccco1)C(F)(F)F	963686432	KMSNIPAPLNTIMM-YDHSSHFGSA-N	474.435	3.199	0	1	JGAF	
N[C@H]1[C@@H]2CN(c3ncc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc3-c3cncnc3)C[C@H]12	1772657954	SLPHANANQOBVQJ-BWTSREIZSA-N	472.883	3.352	0	1	JGAF	
Cn1ccc(=Nc2nccc(-c3ccc4c(c3)C(=O)N([C@@H](CO)c3cccc(Cl)c3)C4)n2)[nH]1	1857562403	ZGCSOBRQZZQKCE-NRFANRHFSA-N	460.925	3.385	0	1	JGAF	
O=c1c(O)c(-c2ccc(O)c(Cc3cccc(O)c3)c2)oc2cc(O)cc(O[C@H](CO)CCCO)c12	2356316413	HYPJBDYXCOLGQE-FQEVSTJZSA-N	494.496	3.385	0	1	JGAF	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]35CO[C@](C)(O)[C@@H]3CC[C@@]45O)C2)O[C@H](C)[C@H]1N	2356481656	XPLAXRSHXHPUNS-RNEPWBPGSA-N	493.685	3.341	0	1	JGAF	
COCCN(C[C@H]1CCCN2CCCC[C@H]12)C(=O)CCc1c(C)c2ccc(O)cc2oc1=O	2356764573	RXQFOBFYWMVHAD-AUSIDOKSSA-N	456.583	3.479	0	1	JGAF	
O=C(c1ccco1)N1CCN([C@H](c2ccccc2Cl)c2nnnn2Cc2ccco2)CC1	32303864	MYQMEWOCRPNEAP-HXUWFJFHSA-N	452.902	3.108	0	3	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccc(OC)cc3)O[C@H]1CO2	95888549	AUHBJRGVMQXULN-FJIJXJHWSA-N	495.576	3.131	0	3	JGAF	
C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)CC1CCCCC1	26376950	RDDQNTHNSQSBAC-STZQEDGTSA-N	475.630	3.075	0	1	JGAF	
N=C(N)c1cccc(C(=O)N[C@H](C(=O)NCC2CCC(CN)CC2)c2cccc3ccccc23)c1	27847516	TYTZFOZQSXKVEL-BRVOVERQSA-N	471.605	3.476	0	1	JGAF	
COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H](CC/C(C)=C/[C@H](O)[C@H]3OC(=O)C=C3C)[C@](C)(O)C[C@H](O)[C@H]21	40424698	XTBDCOLQKPTUSD-LJEPAFQVSA-N	464.599	3.063	0	1	JGAF	
CS(=O)(=O)N1CC2(CCN(C(=O)Nc3cn(-c4ccccc4)cn3)CC2)c2ccccc21	45289772	CQLIDKZLWXMGGB-UHFFFAOYSA-N	451.552	3.218	0	1	JGAF	
Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2cc(F)ccc2Cl)c2cc(C(=O)O)ccc21	59717847	ZIFYZMYLRADBEI-MRXNPFEDSA-N	483.931	3.355	0	1	JGAF	
CCCNC(=O)N1CC2(CN(Cc3ccc(OC)cc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO	95798499	HHXCNMYEESWPRU-XMMPIXPASA-N	492.620	3.418	0	1	JGAF	
CN1CCN(c2cccc(Cc3nc4c(-c5ccc(N(C)S(C)(=O)=O)cc5)cccn4n3)c2)CC1	96169589	MOMHMPNUEZETTC-UHFFFAOYSA-N	490.633	3.135	0	1	JGAF	
CC1(C)CN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CCC[C@@H]5O)c4n3)nc2)CCN1	169706850	JLKHDYSDMWKSMZ-FPOVZHCZSA-N	458.570	3.392	0	1	JGAF	
O=c1nc(OC[C@H]2CCCO2)cc2n1CCc1cc(OC[C@H]3COc4ccccc4O3)ccc1-2	209710165	KDLPXVRMQPGORL-UXHICEINSA-N	462.502	3.243	0	1	JGAF	
COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=c4ccc(OC)cc4=C(CCNC(C)=O)C2=C3)cc1	211490747	WWTYLKQHUUWNJF-QPJJXVBHSA-N	489.331	3.135	0	1	JGAF	
COc1ncccc1-c1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O	220116667	BTFBEMQWELWQHO-SFHVURJKSA-N	470.485	3.151	0	1	JGAF	
NC1=N[C@@](c2cc(NC(=O)c3cnc(OCc4cncs4)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1	226117697	JLJYQQNXSQRJBC-CQURBHOASA-N	490.467	3.097	0	1	JGAF	
CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12CO)[C@H]3OC(C)=O	238734060	ODHUPEOSJSURJK-BFHJBHDXSA-N	474.550	3.052	0	1	JGAF	
C[C@@H](CC[C@H](O)[C@@H](C)C(=O)O)[C@H]1CC[C@H]2[C@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	255259529	PMXZVSUHLJMDNF-MBCSGNFOSA-N	466.659	3.446	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c2c1	586945167	AFDJEQUKWDRQDI-UHFFFAOYSA-N	494.620	3.441	0	1	JGAF	
N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2ccc(-n3cnnn3)cc2[nH]1	586978584	XOSQDMAJFJQGID-LBPRGKRZSA-N	479.136	3.012	0	1	JGAF	
CCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587439979	XSMLJAOYYACACR-XMERXJNXSA-N	465.502	3.403	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(CCC(=O)O)c1cc(F)ccc12	587735951	VTRYOZILTYRZEW-SBKAZYGRSA-N	451.267	3.326	0	1	JGAF	
Nc1nc(O[C@H](c2ccc(Cl)cc2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1	1772625404	NATJEKGBRXLLJH-WMLDXEAASA-N	485.894	3.428	0	1	JGAF	
Cc1cc(-n2cc(C(=O)N3CCOCC3)c3ccc(O[C@H](C)c4ccc(F)cn4)nc32)n[nH]1	1857575050	KZGIESPBRAINHO-OAHLLOKOSA-N	450.474	3.204	0	1	JGAF	
C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC(=O)[C@@]5(O)C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2	2356479636	XRTVQZVQFIZUBV-JODVFJFYSA-N	462.627	3.059	0	1	JGAF	
COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]31)C=C2	2356601344	SWHHPCKQKPXHFP-HGPRPZRGSA-N	491.632	3.481	0	1	JGAF	
COc1ccc(-n2nc(C(=O)NCC(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)c3ccccc3c2=O)c(OC)c1	15879899	ZYSCSSCVRVBIIR-WWMYMODYSA-N	492.576	3.074	0	1	JGAF	
COC(=O)[C@@]1(c2ccc(OC)cc2)N[C@H](c2ccccc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21	17188480	YPDMOUDXMDKCDH-KVOKEACQSA-N	486.524	3.222	0	1	JGAF	
C/C=C\[C@H](OC)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)OCc2ccccc2)C1	26497795	HCTSJZLTDARNDB-VXTIOMPJSA-N	471.594	3.438	0	1	JGAF	
CC(C)CNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1	27096218	SEANAGCTCGCPQM-BJKOFHAPSA-N	495.620	3.396	0	1	JGAF	
CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)(C)C)c1ccoc1	29130764	NKPQMZIRNXPBTM-DNVJHFABSA-N	465.594	3.392	0	1	JGAF	
O=C(C[C@H]1CCCCN1c1cc(C(F)(F)F)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2	35272725	JDDBNIXQWYFIPL-MRXNPFEDSA-N	488.470	3.475	0	1	JGAF	
CN[C@@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5c(Cl)c[nH]c5c4)C3=O)ccc21	35880101	VHNINODSIJPIJD-UXHICEINSA-N	458.971	3.112	0	1	JGAF	
C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cccc(F)c2-c2nnn(C)n2)cc1F	36161687	WZBRAQXLQDHOKB-LLVKDONJSA-N	494.424	3.211	0	1	JGAF	
Cc1ccc(S(=O)(=O)n2c(CCN3C(=O)C=CC3=O)nc3cc(Cl)c(Cl)cc32)cc1	36474096	BSJJDCCQMKKEBD-UHFFFAOYSA-N	464.330	3.356	0	1	JGAF	
COc1cc(N2C[C@H]3COC[C@@H](C2)N3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	72175109	LYHJDICGPZUYSN-IYBDPMFKSA-N	477.956	3.374	0	1	JGAF	
CN1C(=O)N(C[C@@H](O)CN2CCN(c3ccccc3)CC2)C(c2ccccc2)(c2ccccc2)C1=O	73170062	TVBQOTAVNLLBSF-SANMLTNESA-N	484.600	3.007	0	1	JGAF	
CN(C)CCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1	82086214	CCPYILUDKSBGLN-HXUWFJFHSA-N	468.579	3.307	0	1	JGAF	
CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1[C@@H](C)O	84616314	QUOFNJSDYRDJLR-IXWFPJNJSA-N	485.531	3.316	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)CC1CC1	95701802	KPTGPYKHLDIUOI-JXQFQVJHSA-N	458.624	3.464	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(C(=O)C2CC2)C[C@@H]1C	95865005	GMSPGMPHRJPROC-AVYPCKFXSA-N	499.530	3.320	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3cccc(F)c3)O[C@H]1CO2	95889203	OSUAFHLYKYTXBE-LSWJPFSZSA-N	498.555	3.054	0	1	JGAF	
COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCn3cc(-c4ccccc4)nn3)O[C@H]2CO)cc1	95905220	UUZPIDYGQWUWPP-XJUOHMSHSA-N	451.527	3.074	0	1	JGAF	
CNC(=O)c1c2cc(C3CC3)c(N(C)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1	96174191	WNHZRNGIHSKSCU-UHFFFAOYSA-N	477.384	3.421	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2OC)N(C(=O)c2cc(OC)ccc2OC)C1	104529084	IQPRPCPEZVENLK-IFMALSPDSA-N	470.566	3.429	0	1	JGAF	
N=C(N)NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)s1)C(=O)O	143562058	XYFDAJRUBYOTRD-SFHVURJKSA-N	450.564	3.375	0	1	JGAF	
O=C(Nc1nnc(C(F)(F)F)s1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1	168331660	YEKZAAHGYXXARI-QKPAOTATSA-N	483.560	3.316	0	1	JGAF	
C=CC(=O)Nc1cccc(-n2c(=O)n(CC3CC3)c3cnc(Nc4ccc(N(C)C)nc4)nc32)c1	212127382	XFWTZWZGKYMNJC-UHFFFAOYSA-N	470.537	3.321	0	1	JGAF	
CC(C)C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1	220861572	YHWJQKUOKUDNJL-KRWDZBQOSA-N	475.944	3.459	0	1	JGAF	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1)[C@@H]1C=C[C@@H]31	253671906	NDNKRBKOMOBGDC-APGOMEQCSA-N	486.538	3.222	0	1	JGAF	
Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4cccnc4-c4ccnn4[C@H]4CCCCO4)C[C@H]3C2)n1	261073957	AOPDBYZFZMOINE-SXWKCWPCSA-N	473.581	3.259	0	1	JGAF	
COc1ccc(Cc2nc3cccc(OC(F)(F)F)c3[nH]2)cc1S(=O)(=O)N1CCOCC1	586956980	NJPZSLDLQDJKMJ-UHFFFAOYSA-N	471.457	3.082	0	1	JGAF	
COc1nc(OC)c(OC)c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1I	587385286	CESFMFQMZZSJQJ-GFCCVEGCSA-N	470.263	3.309	0	1	JGAF	
CCn1cc([C@@]2(CN3CCOCC3)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c(C)n1	962948715	BNBKBBITCFCAOX-DEOSSOPVSA-N	478.559	3.457	0	1	JGAF	
O=Cc1ccc(-n2cc([C@H]3c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)c3ccccc32)cc1	963201428	GLSFYEUFUGPMSC-LSQMVHIFSA-N	465.513	3.013	0	1	JGAF	
NC(=O)C12CC3C[C@@H](C1)C(NC(=O)c1cccc(NS(=O)(=O)c4c(F)cccc4F)c1)[C@@H](C3)C2	1772575322	SMPGUNYJHREWIJ-ONXGZBRHSA-N	489.544	3.176	0	1	JGAF	
Cc1ccc(S(=O)(=O)NCCCCCCCCCCC(=O)C(=O)NCCCC(=O)O)cc1	1857592264	HNXMVEIQLQIPDF-UHFFFAOYSA-N	468.616	3.334	0	1	JGAF	
COc1ccc(N(CCCNC(C)=O)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC	1857594096	NRAKBGZAHSXBFC-UHFFFAOYSA-N	469.538	3.465	0	1	JGAF	
CS(=O)(=O)c1ccc(CN2C[C@H]3C[C@H]2C(=O)N(Cc2cccnc2)c2ccccc2O3)cc1	2356760825	OZGAFKNCHMJLEE-OFNKIYASSA-N	463.559	3.054	0	1	JGAF	
CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3ccc(C)cc3NC(=O)[C@@]12C	36387212	SYVYOPSWDAARBQ-CCIIEHSASA-N	450.491	3.099	0	3	JGAF	
COc1ccc2nc(NC(=O)CCCNC(=O)Cn3cnc4sc(C)c(C)c4c3=O)sc2c1	2493825	AFIKNFKBLWKNIM-UHFFFAOYSA-N	485.591	3.228	0	1	JGAF	
C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1	4382098	DYTVYVQUWZZJCP-UCFCWBNQSA-N	475.545	3.171	0	1	JGAF	
C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)c3ccc(-c4ccccc4)cc3)[C@H]12	13527837	BLMRFTBYNMKUCA-PAWHMVCQSA-N	485.584	3.343	0	1	JGAF	
COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NS(=O)(=O)c4ccc(C)cc4)[C@@H]2C(=O)N3)cc1	33935490	OBTPNRKPWNCFDF-DNQXCXABSA-N	491.569	3.184	0	1	JGAF	biogenic
C[C@@H]1CC2(CCC2)n2cc(C(=O)O)c(=O)c3c(N)c(F)c(NCCNc4ccccn4)c(c32)O1	59223662	KOFKPLUCMPXZKA-CYBMUJFWSA-N	467.501	3.390	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1cccnc1)[C@@H](C)CO2	95680466	CIYPIQZDUFYQDU-YDIMBITNSA-N	496.608	3.467	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccc1)[C@H](C)CO2	95687663	QAPVFYULWFXMBD-DFIYOIEZSA-N	483.609	3.278	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C)C[C@H](C)[C@H](OC)CN(C)C2=O	95688265	IWIMNOPCXNXEKC-HOOSLVGPSA-N	469.582	3.383	0	1	JGAF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95730816	UDSHYHUEGCAODY-SVMVAKDDSA-N	479.643	3.074	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)C(=O)C1CCC1	95732626	BTFHKXNDUYKHCV-QZMQVMSPSA-N	469.557	3.366	0	1	JGAF	
CCC(=O)N1CC2(CCN(Cc3ccncc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	95796111	RDRQMKFGUWGRDG-QHCPKHFHSA-N	462.594	3.401	0	1	JGAF	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3nccs3)N(Cc3cc(F)ccc3F)[C@@H]21	95884533	ZDIAMMWGBAVDPO-HRMOACTCSA-N	498.555	3.419	0	1	JGAF	
Cc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)Nc2cccc(Cl)c2)[C@@H](CO)O1	95907937	APSVDPZHEKUSQF-HSALFYBXSA-N	482.002	3.047	0	1	JGAF	
COCCOc1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1	96270968	FYBAJWBERSHHTP-LBPRGKRZSA-N	493.479	3.056	0	1	JGAF	
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnn(C)c4)nc23)c1F	113518029	HCPUFZCACYKDBP-UHFFFAOYSA-N	460.466	3.019	0	1	JGAF	
CC[C@@H]1O[C@@H]2Oc3c(C)c(O)c(C)c4c3[C@@H](C[C@H](c3ccc(OC)cc3)O4)O[C@@H]2[C@@H](O)[C@@H]1O	232407994	QCXFDMQUKXARQH-KTPYGWCWSA-N	458.507	3.217	0	1	JGAF	
CC[C@H](C)C[C@H](C)CC[C@@H]1CCC[C@H](c2c(O)c([C@@H]3C[C@@H](O)[C@H](O)[C@H]3O)cn(C)c2=O)O1	238771002	IBHQZHNSPLOUKU-XGNBHEDXSA-N	451.604	3.124	0	1	JGAF	
CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321	299850018	KBDSLGBFQAGHBE-OCDRFOLASA-N	470.518	3.137	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@@H](C)O	299880608	MONQKVMSVDBRSC-FOVJLYNBSA-N	482.621	3.219	0	1	JGAF	
COc1cc2nc(N(C)CCN3CCCC3)[nH]c(=NCCCCCN3CCCC3)c2cc1OC	473113592	JMSMBJBJKHEGMZ-UHFFFAOYSA-N	470.662	3.279	0	1	JGAF	
N=c1[nH]c2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)nc-2c(Cl)[nH]1	587173419	UUUFUVOPUAVKOB-NSHDSACASA-N	482.951	3.144	0	1	JGAF	
CCN(CC)CCNS(=O)(=O)c1ccc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1	587876641	VBLJFHDKIUBJRS-UHFFFAOYSA-N	458.515	3.104	0	1	JGAF	
CCOC(=O)C(=O)C[C@@]1(c2ccccc2F)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962660203	GKCVYHXXHPHKHU-FTJBHMTQSA-N	464.493	3.238	0	1	JGAF	
COc1ccc([C@@]2(CCC3OCCCO3)NCCc3ccc(C(=O)N(C)C)cc32)cc1OC	962920380	ASRAUWVNLLIIBM-AREMUKBSSA-N	454.567	3.338	0	1	JGAF	
CC[C@]1(c2ccc(O)cc2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963705996	SVDRDHIIORBZMD-NLJOTIRTSA-N	460.530	3.078	0	1	JGAF	
CN(CCO)C(=O)CN1C[C@@H]2C=C(c3[nH]c4nccc5c4c3CN(C)c3ccc(F)cc3-5)C[C@H]2C1	1772585772	SVYDBQFFMPFGQU-ROUUACIJSA-N	475.568	3.105	0	1	JGAF	
Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@](C)(CO)c1nnc(C2CC2)o1	1772605324	TUNGLYFTAVZJKT-DEOSSOPVSA-N	483.475	3.398	0	1	JGAF	
CC(C)Nc1nc2c(nc1N1CCN(Cc3ccc(F)cc3F)CC1)CCN(C(=O)C(C)C)C2	1772630235	IWFKEJLLLIHOQD-UHFFFAOYSA-N	472.584	3.438	0	1	JGAF	
CONC(=O)Cc1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)COC2)cc1	1857546979	PLXFEKXUZHVCCT-UHFFFAOYSA-N	462.333	3.361	0	1	JGAF	
CN1C(=O)S/C(=C\c2cc(OCC3(c4cnc(=N)[nH]c4)CC3)c(O)c(F)c2Br)C1=O	1857587142	DJDCDDOGRQIZRV-XGICHPGQSA-N	495.330	3.273	0	1	JGAF	
CN(C)C(=O)[C@@H]1CC[C@H](c2ccc(Oc3nnnn3-c3ccccc3OC(F)(F)F)cc2)N1	1857603098	OHIXKOJPXZKZJF-CVEARBPZSA-N	462.432	3.235	0	1	JGAF	
CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)[C@H](c3ccc(Cl)cc3Cl)O2)cc1	1857751281	KGHWWIIEPVNIMW-SFHVURJKSA-N	456.307	3.057	0	1	JGAF	
COc1ccc2c(c1)[n+](=O)c(C(=O)NCCNc1ccnc3cc(Cl)ccc13)c(C)n2O	1857772133	SVQWVSZJEDMXQH-UHFFFAOYSA-O	454.894	3.154	0	1	JGAF	
COCC(=O)N1C[C@H]2C[C@H]1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1ccccc1O2	2356301378	AFSDMASKCGRYDP-AEFFLSMTSA-N	450.413	3.127	0	1	JGAF	
CC(C)NC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3cccs3)[C@H](O)CC[C@@H]2[C@@]1(C)CO	2356304469	KKDKJQYAUGRYHR-WLZGJCBXSA-N	466.644	3.443	0	1	JGAF	
c1cc2c(cc1[C@@H]1OC[C@H]3[C@H](O[C@@H]4OC[C@@H]5[C@H](c6ccc7c(c6)OCO7)OC[C@H]45)OC[C@@H]31)OCO2	2356462905	IQECZXIWZWURLO-SMKIMXTQSA-N	482.485	3.181	0	1	JGAF	
COc1cccc(/C=C/C=C/C=C/C=C/C=C/[C@H](O)CC(=O)NCCC(=O)O)c1NC(C)=O	14654261	VRFSFPAMHJPKSX-BOIWODBMSA-N	454.523	3.234	0	1	JGAF	
CN(Cc1cccc(I)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	28572183	QKCADTVKNQTCPX-LJQANCHMSA-N	484.288	3.181	0	1	JGAF	
Cc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1	34801552	IELHNLYIXCIEEO-QFIPXVFZSA-N	456.564	3.073	0	1	JGAF	
CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)O[C@H](COc1ccc(C(=N)N)cc1)CO2	49537192	DYUYSOFSDYVVJJ-JOCHJYFZSA-N	489.528	3.286	0	1	JGAF	
Cn1c(=O)c2c(CC(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)nsc2n(C)c1=O	68246215	LJVBOYNVRPSCQX-UHFFFAOYSA-N	499.471	3.156	0	1	JGAF	
OC[C@H]1O[C@@H](c2cc(Cc3ccc(-c4ccc(F)cc4)s3)c(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O	72118003	FLNJXWJFZOTRDA-QSWMPLQWSA-N	470.971	3.375	0	1	JGAF	
O=C(N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCCC1)c1coc(-c2ccc3c(c2)OCO3)n1	82080856	JZOBMUXHEVOROZ-NRFANRHFSA-N	490.560	3.014	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)Cc2ccccc2OC)C1	82199440	RQZJIZHYCLFPTK-JWQCQUIFSA-N	498.620	3.400	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1	82207868	FSEUJIDOJNKHPO-AFXVXQJMSA-N	490.641	3.232	0	1	JGAF	
CO[C@H]1COCC[C@H]1N[C@H]1C[C@@H]2CCC[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1	95593983	SQIBVAVXYSKQBW-UTMPCQRGSA-N	467.532	3.328	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C	95692921	VFFXTZRIOLHXNX-HOZJOUCCSA-N	484.597	3.451	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)CC1CCOCC1	95700633	SDCWBLAJCYAZPV-MHPIHPPYSA-N	485.600	3.466	0	1	JGAF	
CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95846856	DGSOXKKLHVIDDH-FDGPYGQJSA-N	492.661	3.231	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1cccc(F)c1)CC31CN(C(=O)CC2CC2)C1	95867566	ZPEKBTGYWQYABR-JOCHJYFZSA-N	477.536	3.385	0	1	JGAF	
Cc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)O)O[C@H]2CO3)cc1	95888274	REMFCGXSNZVJRU-DSKINZAPSA-N	453.495	3.494	0	1	JGAF	
CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccccc4Cl)cc3C(=O)N2C)O1	95888905	UHDLLTHCROIAGO-DLVCFXQMSA-N	471.941	3.109	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)Nc3ccc(Cl)cc3)O[C@H]2CO)cc1	95906141	GMTJVRYCDPGUFT-GIVPXCGWSA-N	482.002	3.047	0	1	JGAF	
CNc1nc2c(F)cccc2n1-c1nc(N2CCOC[C@H]2C)cc(C(C)(C)[S@](C)(=N)=O)n1	96174415	HQFFRTPOWLGAIX-RZQXLCLMSA-N	461.567	3.133	0	1	JGAF	
CCN(CC)C[C@H](O)COc1ccc2c(c1)C(=O)c1cc(OC[C@H](O)CN(CC)CC)ccc1-2	96927403	JFDAHTFRMSEHFU-BGYRXZFFSA-N	470.610	3.061	0	1	JGAF	
COc1cc(C(=O)C(=O)N2[C@@H]3CCC[C@@H]2[C@H]2c4cc(C)ccc4CCN2C3=O)cc(OC)c1OC	100405761	QSQVKKFKZQGQFF-TXTKFYIRSA-N	478.545	3.093	0	1	JGAF	
CO[C@H]1C[C@@](C)([C@@H]2OC(=O)C=C2C)C2=CC(=O)O[C@H]3C[C@H]4[C@@H](C)C[C@@H](OC)C(=O)[C@@]4(C)[C@H]1[C@@]23C	257536764	RWPIDXGOUJMDBB-AZVSRZLMSA-N	472.578	3.408	0	1	JGAF	
C[C@]1(O)CC[C@H](C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)CC1	261186063	XLIXPJRYIUCZIQ-IYQCHBLZSA-N	470.658	3.145	0	1	JGAF	
N=C(N)NCC(=O)NCC1(Cc2ccc(Cl)c(Cl)c2)CCN(Cc2ccccc2)CC1	299821486	JKXJEIOISVQKNB-UHFFFAOYSA-N	462.425	3.418	0	1	JGAF	
CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	586938437	VQQLVWRRUPIVCP-QGZVFWFLSA-N	484.607	3.395	0	1	JGAF	
Cc1ccc2nccc(N3CCC[C@@](O)(CN(C)C(=O)CC4(CC(=O)O)CCCC4)C3)c2n1	618016852	GICDQXHGAURTAB-RUZDIDTESA-N	454.571	3.153	0	1	JGAF	
O=C(NCCN1CCOCC1)[C@@H]1CCCN(c2ncnc3scc(-c4ccccc4)c23)C1	653684777	PAEDSLMVUYCKOQ-LJQANCHMSA-N	451.596	3.023	0	1	JGAF	
COc1ccc2c(c1OC)[C@](CCC(=O)O)(c1ccc3c(c1)N(C)C(=O)CO3)N(C)[C@@H](C)C2	962563075	FIXMUQMDORDHPX-MQNRADLISA-N	454.523	3.044	0	1	JGAF	
COC(=O)C[C@@H]1C(=O)N(Cc2cccs2)C=C[C@@]12NCCc1cnc3c(OC)cccc3c12	963056738	MAUTVHKHTQKRTF-KBMIEXCESA-N	463.559	3.381	0	1	JGAF	
CCCC(=O)NCc1cnc2c(ccn2-c2cc(NC(C)C)c(C(=O)NC[C@@H](F)C(C)(C)O)cn2)c1	1772577005	JNJHZZKTVPIAQN-OAQYLSRUSA-N	498.603	3.496	0	1	JGAF	
Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cncc(F)c3)cnc21	1857547681	IDPGYRZUXMISIF-UHFFFAOYSA-N	470.888	3.048	0	1	JGAF	
CNc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21	1857604177	OUBWDYCSKLQOIT-UHFFFAOYSA-N	455.526	3.271	0	1	JGAF	
O=C(Nc1ccc2c(c1)OCCO2)[C@H]1c2ccccc2OCC(=O)N1Cc1ccc2c(c1)OCO2	169304448	HAUOAIXKLXFZRG-RUZDIDTESA-N	474.469	3.288	0	3	JGAF	
COc1ccccc1N1CCN(CCCNC(=O)c2cccc(I)c2)CC1	13526194	BXDRNJJKCXNAGV-UHFFFAOYSA-N	479.362	3.242	0	1	JGAF	
COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4ccccc4C(=O)O)[C@H]2C(=O)N3)cc1	15708843	JADFLQYZVYIYIJ-GOTSBHOMSA-N	485.496	3.026	0	1	JGAF	biogenic
Cc1nnc(-c2cccnc2N2CCN(CCCCN3C(=O)CC4(CCCC4)CC3=O)CC2)o1	27706758	KPWDDKVILBTFCD-UHFFFAOYSA-N	466.586	3.052	0	1	JGAF	
CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OC[C@H](CO)O4)c(Cl)c2)CC1	28224919	FVEAFWBHBUVJQZ-JGIVAVPZSA-N	488.993	3.327	0	1	JGAF	
O=C1CN(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)S(=O)(=O)c2ccccc21	29557069	VISZRFZLLAFGLJ-UHFFFAOYSA-N	455.555	3.449	0	1	JGAF	
CCCc1cc2c(=O)n(N)c(SCCCN3CCN(c4ccccc4OC)CC3)nc2s1	34800926	CVGKWZRJKVTSFD-UHFFFAOYSA-N	473.668	3.437	0	1	JGAF	
COc1cc2nc(N3CCN(C(=O)c4cnccn4)CC3)nc(NCc3cccs3)c2cc1OC	82118338	DSDFMADUEMHKRF-UHFFFAOYSA-N	491.577	3.073	0	1	JGAF	
COCCCNc1ncc(C(=O)N2CCC(C)CC2)c(-c2cc(OC)c(OC)c(OC)c2)n1	82144139	BQJJECZFYLUQPM-UHFFFAOYSA-N	458.559	3.490	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)[C@H]1[C@@H](C)N1C)CC2	95557101	RYKLWHBNLXWTRN-PPVGOXKWSA-N	470.591	3.268	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1F)CC31CN(C(=O)C2CC2)C1	95666067	BBFKGMRRURRQFP-QHCPKHFHSA-N	463.553	3.365	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1cccnc1)[C@H](C)CO2	95680470	CIYPIQZDUFYQDU-KHCICDEESA-N	496.608	3.467	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@H]1C	95688978	NNNVUZWVJCJNJO-NXMSCROESA-N	454.571	3.046	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C)[C@@H](C)CO3)cc1	95691347	NCKJLHVNZDVZFX-XFAGBWLFSA-N	469.582	3.383	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)c1ccncc1	95699724	UUKRRDUZPZRNGK-JXQFQVJHSA-N	499.633	3.190	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)Cc1cccnc1	95702340	RGAHYZNMSVUCBA-DFIYOIEZSA-N	496.633	3.044	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)c1ccccn1	95708715	JXFMYOLOVGSNBD-HOOSLVGPSA-N	492.551	3.275	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95710833	YKNSDRHVWVPHRJ-GSHUGGBRSA-N	472.561	3.159	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)C(=O)C1CC1	95714608	UABROSGKGSUHKO-AEIUGYNSSA-N	498.645	3.494	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2	95730908	RIYOKFYBASFFQM-YODBPKAKSA-N	467.566	3.196	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1	95888091	IXRCFMPTAPNMLY-RCZSKKKRSA-N	484.528	3.377	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NCC1CC1	95900476	TUZKBHQBMODFEV-USHXRURQSA-N	451.523	3.241	0	1	JGAF	
Cc1ncnc(NC2=NCC3=C2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c1F	96172485	YZSGREYALBWMSF-LJQANCHMSA-N	451.550	3.151	0	1	JGAF	
CN(C)C[C@@H](Cc1ccccc1)c1cc(OCCNS(=O)(=O)c2cnn(C)c2)ccc1Cl	114260291	XAOTZCGJNCMQTI-LJQANCHMSA-N	477.030	3.319	0	1	JGAF	
COc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)n1	115986715	YQBNVEKCLSMWHT-QGZVFWFLSA-N	468.537	3.154	0	1	JGAF	
Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc(CO)[nH]c2c1=O	146425952	NCKXTEGTJIIARQ-UHFFFAOYSA-N	460.458	3.500	0	1	JGAF	
CC(=O)c1cn(CC(=O)N2CCS[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ncccc12	147827072	VLQYECILPLXQEG-QFIPXVFZSA-N	474.945	3.249	0	1	JGAF	
COc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21	169703529	BHTXHDDPMWHBLM-UHFFFAOYSA-N	456.510	3.238	0	1	JGAF	
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4ccc(-n5ccnc5)cc4Cl)nc23)N1	205034990	QYSOJILUUKLQQU-IDUWFGFVSA-N	475.900	3.067	0	1	JGAF	
COc1cc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)c([N+](=O)[O-])cc1OC	299874992	CGYLIYUNGMNNNG-AETJXOCKSA-N	469.494	3.124	0	1	JGAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(Br)cc(Cl)cc4[nH]3)cc2)CC1	586956860	XJFQEBLJTXIAOZ-UHFFFAOYSA-N	497.802	3.499	0	1	JGAF	
O=C1C[C@@H](c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)CN1Cc1ccc(F)cc1F	587148213	GPVHSQHBUBJIGA-OAHLLOKOSA-N	450.449	3.417	0	1	JGAF	
COc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@]23CC(=O)c2cc(C)cc(N)c2O3)ccc1O	587411434	JETJALYYCLIPFX-RPBOFIJWSA-N	463.442	3.423	0	1	JGAF	
CCCCC[C@]1(CCC(=O)N[C@H]2CCOC2=O)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962973314	VVYDJHUTBJPZER-PONJGIIJSA-N	472.916	3.205	0	1	JGAF	
COC(=O)C1=CO[C@H](OC(C)=O)[C@H]2[C@H](C)n3c4ccccc4c4cc(C(=O)OC)nc(c43)C[C@@H]12	2356284212	SEXNFWRGBYINSE-DUYBDHAJSA-N	464.474	3.302	0	1	JGAF	
COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4CC(C)(C)C[C@@]4(O)C=C(CO)[C@@]23O)c(C)c1Cl	2356587489	MTMJUSLUGGIJKC-LSLKXPEASA-N	466.958	3.129	0	1	JGAF	
O=C(NC1CCCC1)[C@@H]1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1F)C1CCCCC1	198921122	ZCEIZKGNRIXZMK-UNMCSNQZSA-N	497.608	3.242	0	3	JGAF	
O=C(Nc1cccc(-n2cncn2)c1)C1=CN2CCN(Cc3cccc(Cl)c3)C(=O)N=C2O1	205207172	IIZGMAZQRCEOKV-UHFFFAOYSA-N	463.885	3.025	0	3	JGAF	
CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccc(Cl)cn4)ccc3N2C1	38217819	MCBRJASBPHPWNZ-INIZCTEOSA-N	488.997	3.408	0	1	JGAF	
O[C@@](CN1CCN(c2cccc(C(F)(F)F)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F	40564946	BRBVVKSSPMGCRK-NRFANRHFSA-N	467.442	3.285	0	1	JGAF	
COc1ccc([C@@H]2[C@@H](C)C(=O)C[C@H](c3ccc(OC)cc3)N2C(=O)CN2CCN(C)CC2)cc1	58538605	XVFSJTAUHZXSRW-MATUZCBOSA-N	465.594	3.171	0	1	JGAF	
CC(C)(C)C(=O)Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	72109915	CVWUQOMZHQTRSV-SANMLTNESA-N	498.578	3.251	0	1	JGAF	
COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C	82196855	WYKANLZKZDJSEW-UODIDJSMSA-N	496.648	3.380	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1	82198604	PTIOBAOKFLNSLA-SQGPQFPESA-N	485.021	3.280	0	1	JGAF	
O=C(CCC1CCCC1)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@H](c1ccccc1)CN2	82210594	DHBPHOHJSMQABI-NRFANRHFSA-N	459.550	3.377	0	1	JGAF	
COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC2CC2)O3)c1	95701528	COSZDXKEYLPWOT-QZTZHPFYSA-N	453.583	3.319	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)Cc1ccccc1	95702491	YBWXWYWEAHQIFE-TWOQFEAHSA-N	462.388	3.196	0	1	JGAF	
CCCN(C)C[C@H]1Oc2ncc(-c3cccc(C(=O)N(C)C)c3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95714809	RQQVQMOOESMTFD-YDIMBITNSA-N	482.625	3.012	0	1	JGAF	
CC(=O)N(c1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1)C(C)C	113090365	QHLBQBMARNULPG-HSZRJFAPSA-N	465.529	3.321	0	1	JGAF	
CC(C)[C@H]1CN(CC2CCNCC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1	141223448	NLUMWEZYBDZHHN-JOCHJYFZSA-N	485.596	3.448	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1Cl	169685120	WWDPDTBPVOZOHF-NSHDSACASA-N	478.379	3.060	0	1	JGAF	
Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCN(C4CC4)CC3)cc2F)cn1	212129015	MRSFKXYOSMPUKG-UHFFFAOYSA-N	453.543	3.001	0	1	JGAF	
COc1cc(C(=O)N2CC[C@H]2c2nc(-c3cccc(F)c3C)no2)c(-n2nccn2)cc1F	218056152	MJIDNGCQJQMYMY-KRWDZBQOSA-N	452.421	3.500	0	1	JGAF	
COc1cc(-c2cnn(CCO)c2)ccc1Nc1ncc2ccnc(NC3CCOCC3)c2n1	223690948	WXBAASKSGKSOSZ-UHFFFAOYSA-N	461.526	3.224	0	1	JGAF	
C[C@@H]1[C@@H](O)[C@H](OC(=O)/C=C\c2ccccc2)[C@]2(C)[C@@H]3[C@@H](CC[C@]24CO4)O[C@@H]2O[C@@H](C[C@H]2CCO)[C@@]13C	255259398	PKOQDWSZWMKUAL-WMHLCAGASA-N	498.616	3.326	0	1	JGAF	
COCCN([C@@H]1CCN(Cc2c(-c3ccccc3)[nH]c3c(OC)cccc23)C1)S(C)(=O)=O	299824725	WVQMPIJZDQEIEI-LJQANCHMSA-N	457.596	3.326	0	1	JGAF	
CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	299876553	FWPDMIPZLZIMJB-ONTRVFCTSA-N	477.901	3.244	0	1	JGAF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)C1(C)C	473111278	AEURGPDCLXVPFL-BFKAXXEZSA-N	458.636	3.275	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3ccc(-n4cnnn4)cc3[nH]2)CC1	587092163	SAHWEKFRSJYSLC-UHFFFAOYSA-N	467.452	3.344	0	1	JGAF	
Cc1c(I)cnn1[C@H](C)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	587183113	VNFGWMOJOCNYLV-LLVKDONJSA-N	475.294	3.341	0	1	JGAF	
O=C(N[C@@H](Cc1nc2cccc(I)c2[nH]1)C(=O)O)OCc1ccccc1	587201973	DXPGLZBIRFTOCC-AWEZNQCLSA-N	465.247	3.090	0	1	JGAF	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1	587203135	IFQILIIYZQOEON-SNVBAGLBSA-N	451.243	3.303	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2C2(N1)c1c(N)ccc(N)c1C(=O)c1c(N)ccc(N)c12	587746273	LVGIGXPNRPRLSS-VIFPVBQESA-N	482.357	3.288	0	1	JGAF	
CCOC(=O)c1c(C(=O)OCC)c(OCC)n(-c2cc(C(=O)O)ncc2Br)c1OCC	587940414	OTYCMCTZXXSKPB-UHFFFAOYSA-N	499.314	3.484	0	1	JGAF	
CCOC(=O)[C@H](C(C)=O)[C@H](C(=O)OCC)[C@@]1(C)c2ccsc2CCN1Cc1cccn1C	962394769	BFSVLVNBSPORMU-PQNGQFLHSA-N	460.596	3.308	0	1	JGAF	
COc1ccc2c(c1OC)[C@@](C)(C1=C(C)N=C3N=NNN3[C@H]1C)N(C(=O)c1ccccc1N)CC2	963159600	QMQGOMUZDDKTJC-ODCWNRFASA-N	475.553	3.419	0	1	JGAF	
COc1ccc([C@@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c(Cl)c1	963687568	ODNXHTIUQSOLRS-KMDXXIMOSA-N	480.948	3.470	0	1	JGAF	
CC(=O)N[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1	1772629702	MMTXGFGKGJSQIJ-SFHVURJKSA-N	486.454	3.404	0	1	JGAF	
Cn1cc2c(nc(=NCC3CCC(CNC(=O)OC(C)(C)C)CC3)n3nc(-c4ccco4)nc23)[nH]1	1857567346	AEDMXUNQSCAVJR-UHFFFAOYSA-N	480.573	3.436	0	1	JGAF	
CC(=O)O[C@@H]1c2c3c(cc(O)c2C(=O)O[C@@H]1C)O[C@@]1(C)[C@@H](C3)[C@]2(C)C=C[C@@H](O)C(C)(C)[C@H]2C[C@H]1O	2356808318	YQSYDWPHSVDPCZ-WICCRHDKSA-N	486.561	3.209	0	1	JGAF	
CN[C@@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NCCCN3[CH]NC=C3)c(=O)cc21	2356811262	UWORMQWOROAWNA-HXUWFJFHSA-N	465.574	3.244	0	1	JGAF	
COc1ccc(C[C@H]2CN3C(=NC[C@H]3C)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1	13545657	QKRDTRHILBXPIM-XLIONFOSSA-N	485.426	3.483	0	3	JGAF	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)[C@@H]1C(=O)c1cc2ccccc2o1	1831953	CCZSVPNAQPZTGI-YADHBBJMSA-N	466.921	3.370	0	1	JGAF	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC	4380575	PNEMPZOADKXBQF-LJAMWKNPSA-N	484.593	3.027	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)[C@@H](O)c1ccc(Cl)cc1	14980515	BSAMHYVTBLABFF-YDLSIGKMSA-N	470.953	3.280	0	1	JGAF	
CC(C)C[C@H](N[C@H](CCc1ccccc1)C(=O)O)[C@H](O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	22934180	UFLRUGWXFYIYHV-ROHNOIKCSA-N	481.593	3.162	0	1	JGAF	
CC(=O)Nc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1	22938835	FXQIFPJUNZCNRZ-UHFFFAOYSA-N	471.609	3.500	0	1	JGAF	
CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)Nc3cccc(F)c3)c2=O)CC1	25409903	NDVIKQLCGXJHQW-MSOLQXFVSA-N	467.545	3.061	0	1	JGAF	biogenic
CCN(CC)CCN1C(=O)[C@@](O)(c2ccc(Cl)cc2)c2c1cc(C(N)=O)cc2C(F)(F)F	28331695	AZCHWMYWPONDHB-OAQYLSRUSA-N	469.891	3.382	0	1	JGAF	
C=C=Cc1cn(C/C=C2\OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c(=O)[nH]c1=O	28644891	KIAXANVOUTYPTJ-HMAPJEAMSA-N	470.481	3.421	0	1	JGAF	
CC[C@H](CC[C@H](O)/C=C/[C@H]1[C@H](OC(C)=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O	33820490	DILYBEDJTMAIIY-XXOUOKIWSA-N	468.587	3.244	0	1	JGAF	
CN(C(=O)CCc1ccccc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	33990399	LTOZCOBTYYLIEQ-ALJHJIAZSA-N	488.628	3.416	0	1	JGAF	
Cc1ccc(O)cc1Nc1cc(NCCCN2CCNCC2)nc(-n2cnc3ccccc32)n1	36187679	JEMXTCIGNVLCJQ-UHFFFAOYSA-N	458.570	3.280	0	1	JGAF	
COc1cc(F)cc(N2CCN(CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)c1	40864616	DKWMITGGRKWYMS-UHFFFAOYSA-N	451.546	3.352	0	1	JGAF	in-vitro
C[C@@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1	45364138	QQRCJDXNQUJDOJ-NRFANRHFSA-N	467.577	3.270	0	1	JGAF	
CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)NCC1CCCCC1	82070963	WJYZVNIWJMTLNA-IBGZPJMESA-N	474.652	3.432	0	1	JGAF	
Cc1cc(NC(=O)CCNC(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)no1	84706178	QZJWXISXKGWWBT-UHFFFAOYSA-N	481.531	3.108	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C	95679721	SXVAQUNRXWTBNN-YVHKJVDXSA-N	486.638	3.498	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)c2ccncc2)C[C@@H]1C	95687350	MJKCBSZHQQBSAS-LLJLJFOGSA-N	494.592	3.077	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)Cc1ccncc1	95703057	CSSNCBUDKFUBFT-UMEGOILYSA-N	496.633	3.044	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccnc1	95899963	KHTXJSOYOADPSJ-GRTAZNFBSA-N	488.544	3.427	0	1	JGAF	
COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)C5CCC5)ccc4O[C@@H]3[C@H](CO)O2)cc1	95903104	QQFSWHWRRZLIPD-YXOQKGKWSA-N	480.561	3.135	0	1	JGAF	
O=S(=O)(N[C@H]1CC[C@H](CCn2cc(-c3ccccc3F)nn2)O[C@@H]1CO)c1ccc(Cl)cc1	95905348	PQKIHNOMMVECTF-QGCDCVKKSA-N	494.976	3.015	0	1	JGAF	
CC(=O)Oc1cc2c(cc1OC(C)=O)[C@@H]1Cc3cc(OC(C)=O)c(OC(C)=O)cc3[C@@H](C2)N1C(C)=O	100968497	DUAYIFPRVXKZCJ-SZPZYZBQSA-N	495.484	3.131	0	1	JGAF	
Cc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)ccc1F	114191006	MNWMUUKBWZZYKF-RDJZCZTQSA-N	454.550	3.449	0	1	JGAF	
O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cccc2scnc12	114601396	KJUKPXSKIBFZAX-UHFFFAOYSA-N	471.608	3.318	0	1	JGAF	
CC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccccc2)c1S(=O)(=O)c1ccccc1	169343561	HBZUALMGOGLJFP-UHFFFAOYSA-N	481.555	3.222	0	1	JGAF	
C[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)CCCC(=O)NCCCCCCO)C[C@H]2[C@H](O)/C=C\C(=O)O1	169354425	ZKZSNNPLPPNMIW-QTKXWBMISA-N	493.641	3.353	0	1	JGAF	
CN(C)C(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1	205034100	CCOONGSQHGNJRW-RDGATRHJSA-N	482.588	3.476	0	1	JGAF	
CN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc(Cl)cc4)o3)cc2F)CS1(=O)=O	209000080	SCBFYVQPBSGHRL-KRWDZBQOSA-N	455.924	3.063	0	1	JGAF	
Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C(N)=O)CC1	218691098	ODHFZINJDDSFIB-UHFFFAOYSA-N	463.439	3.100	0	1	JGAF	
Cc1nnc2c(NC(C)C)nc(-c3nc4cnc(N5CCN(C)CC5)cc4n3Cc3ccccc3)cn12	220652599	NZXJUZMTDGHZSR-UHFFFAOYSA-N	496.623	3.465	0	1	JGAF	
Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccnc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)c1	225844937	NMIPKLPHFIEJBL-DLBZAZTESA-N	469.464	3.242	0	1	JGAF	
Cc1nc2ccccc2n1Cc1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1	299807080	KJYDXXNJBFGFGQ-KNNWPQOTSA-N	452.514	3.091	0	1	JGAF	
CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@H]2C(=O)N[C@H]2CCCCNC2=O)cc1	299883955	SGQKDHUXYNOQAN-RCZSKKKRSA-N	472.948	3.422	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(-c4cccc(CO)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	586895760	XFPZRNUVBCWRLD-UHFFFAOYSA-N	489.557	3.321	0	1	JGAF	
COc1ccc(Cc2nc3cc(C)c(Br)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1	586957287	WOMCDQOKKWKNBX-UHFFFAOYSA-N	480.384	3.254	0	1	JGAF	
COc1cccc([C@@]2(c3cccc(CN4CCOCC4)c3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1	963472259	POYUDXPRNXTGGX-ABYGYWHVSA-N	488.584	3.432	0	1	JGAF	
CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3ccc(F)cc3CC[C@H]2C)C1=O	1857553600	SEXXYWDWHQXEJM-PVPMGCCUSA-N	494.523	3.061	0	1	JGAF	
O=c1nc(O)n(-c2ccccc2)c(=O)n1-c1ccc(Oc2ccccc2)c(O[C@H]2CCOC2)c1	1857566499	CUOQTABKULPEKC-FQEVSTJZSA-N	459.458	3.049	0	1	JGAF	
COCC(=O)N1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)C[C@H]1C	1857600388	LBJVQGFQMKNFFU-OAHLLOKOSA-N	458.946	3.355	0	1	JGAF	
N=c1ccc(F)c(-c2nc(=NC3CCC(F)(F)CC3)[nH]c(=Nc3cc(F)cc(F)c3)[nH]2)[nH]1	1857770538	JAYZPFRYKWCBQZ-UHFFFAOYSA-N	451.403	3.341	0	1	JGAF	
COC(=O)C1CCN(C(=O)[C@@H]2CN3CC[C@H]2C[C@H]3Cn2cc(-c3ccc(C(C)(C)C)cc3)nn2)CC1	2356838157	LQSDWDCZZHWUNQ-OEMFJLHTSA-N	493.652	3.365	0	1	JGAF	
C[C@]1(C(=O)NS(=O)(=O)c2ccc3c(c2)CCO3)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1	61904058	SSPNWWZHDHGKBJ-HHHXNRCGSA-N	490.581	3.327	0	3	JGAF	
CCC(C)(C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)C2CC2)C1	103712386	MWEZCTBGQXSEKW-SJLPKXTDSA-N	461.628	3.080	0	3	JGAF	
O=C(Nc1ccc(C(=O)Nc2cccc(C3=NCCN3)c2)cc1)Nc1ccc(C2=NCCN2)cc1	1694044	GSUGCFJBUOVTEI-UHFFFAOYSA-N	467.533	3.283	0	1	JGAF	
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O	13819733	ZZKSWBHOVWIYTG-ACRUOGEOSA-N	488.531	3.338	0	1	JGAF	
COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(Cc2ccc(Br)cc2)CCO1	27710646	VMXVBKOMYNPDNE-HNNXBMFYSA-N	468.779	3.324	0	1	JGAF	
CC(C)N(C(=O)CN1C=CN(C)C(=O)[C@H](Cc2n[nH]c3cc(F)ccc23)C1=O)c1ccc(F)cc1	45336466	OGIZWUHTFWKBOP-FQEVSTJZSA-N	481.503	3.213	0	1	JGAF	
CCc1c2c(nc3ccc(OCC[n+]4ccccc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	53230118	NNLVZQZIAAQHLC-LJAQVGFWSA-N	498.559	3.009	0	1	JGAF	
CC(C)(CNC(=O)C1(O)CCCC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1	64549710	WBEQJJJAOUDSDB-UHFFFAOYSA-N	473.570	3.229	0	1	JGAF	
Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(C(F)(F)F)c(F)c4)cs3)ccnc2n(C)c1=O	68248050	LVNGBBYMWXDSCD-UHFFFAOYSA-N	493.442	3.095	0	1	JGAF	
CCNc1nc(N2CCN(C(=O)c3cc(F)ccc3C)CC2)nc2cc(OC)c(OC)cc12	82118290	RJKGVMXBXFEFQP-UHFFFAOYSA-N	453.518	3.489	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1	82213668	CAUSHHAALRCVCL-OZELYOFMSA-N	469.626	3.173	0	1	JGAF	
CCCCC[C@H](C[C@@H](OC(C)=O)[C@]1(Cc2ccc(O)c(OC)c2)CCN[C@H](O)C1)OC(C)=O	85596842	PHNTUKRLIKEPIQ-HVHOJJEHSA-N	465.587	3.465	0	1	JGAF	biogenic,in-vitro
CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1nccs1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95661451	AIGQWRJTRGZNLS-CBGDNZLLSA-N	474.627	3.498	0	1	JGAF	
CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H]1C	95691563	YETRFLOTOCCFGD-IMWIBFENSA-N	475.630	3.268	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)c2ccc(F)cc2)C[C@@H]1C	95693907	OZIBRDAYFOJMNO-UAVUOLJFSA-N	485.556	3.431	0	1	JGAF	
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cc(F)ccc2F)O1)N1CCc2ccccc2C1	95887052	OFDCMTXAJHTHOC-RYJQUDHMSA-N	486.559	3.049	0	1	JGAF	
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2nccs2)O1)N1CCC(Cc2ccccc2)CC1	95887583	XKLJDQDBSRSGED-VPBXCIAMSA-N	499.677	3.124	0	1	JGAF	
COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)CC5CC5)ccc4O[C@@H]3[C@@H](CO)O2)cc1	95899940	FBZRNJNTPVXCBG-YRGRZTQCSA-N	480.561	3.135	0	1	JGAF	
CC(C)(C)OC(=O)N1O[C@@H]2CC[C@@H]1C21CCN(c2ccc(N3C[C@H](CO)OC3=O)cc2F)CC1	102992968	BXGPPUCJBRBVOG-NSISKUIASA-N	477.533	3.443	0	1	JGAF	
CCCCNC(=O)[C@H](C)C[C@@H](O)[C@@H](N)C[C@@H](CNC(=O)c1cccc(OCCCOC)c1)C(C)C	145087386	MLNLAFLMEAXSGF-BESOESOGSA-N	493.689	3.125	0	1	JGAF	
Cc1ccc(C(=O)Nc2ccccc2)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12	148179782	OABJHTILLNGRMZ-UHFFFAOYSA-N	454.538	3.476	0	1	JGAF	
N#Cc1c(N)nc(N)nc1N[C@@H](CC1CC1)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1	220851088	ZEDHNOYNTUYWTL-INIZCTEOSA-N	491.918	3.353	0	1	JGAF	
CCCc1nn(C)c2c(=O)nc(-c3cc(Cc4ccc(C(=O)NO)cc4)ccc3OCC)[nH]c12	221120984	GDHOIVFWRJJWNR-UHFFFAOYSA-N	461.522	3.385	0	1	JGAF	
O=S(=O)(NCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1ccc(Br)s1	586941639	DGNNKGLGBRYJGU-UHFFFAOYSA-N	452.258	3.187	0	1	JGAF	
CCCCCc1nc2nc(O)nc(O)c2cc1C[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O	587561124	NVAWWGAXMDGJHH-NPLGZWAVSA-N	471.554	3.479	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(N3CCOCC3)nc3ccccn3c2=O)N1	587794473	VFMPOVUHOFCLQY-XCLFUZPHSA-N	473.346	3.056	0	1	JGAF	
C[C@@H](N[C@H]1CCN(c2ccc(S(=O)(=O)NC(=O)CCC(=O)O)cc2)C1)c1cccc2ccccc12	1772589361	JFWVJQLWEHQCNF-QUCCMNQESA-N	495.601	3.439	0	1	JGAF	
CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OC(F)F)c2)o1	1857589243	JZAXAZJIYIQNAE-MRXNPFEDSA-N	467.469	3.396	0	1	JGAF	
O=S(=O)(c1ccc2c(c1)c(=Nc1ccc(F)c(Cl)c1)[nH]n2C1CC1)N1CCC(O)CC1	1911579274	VFRAWCBVRWDNIM-UHFFFAOYSA-N	464.950	3.475	0	1	JGAF	
CCOC(=O)/C=C/c1ccc2c(c1)S(=O)(=O)N(Cc1ccc(OC)cc1)[C@H]2CC(=O)OCC	12479073	YNLHIXGRQXJTQB-TZTLJZABSA-N	473.547	3.470	0	3	JGAF	
COCC(=O)N(C)[C@H]1C[C@H]2c3[nH]c4c(-c5ccccc5)cccc4c3CCN2C(=O)[C@H]1[C@H](C)O	199738384	DNOPRRQHDAIHKG-HCNFCUEQSA-N	461.562	3.135	0	3	JGAF	
CCOc1ccc(CCNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc1	791008	CSLUFLZYWSHNRE-NOZRDPDXSA-N	480.609	3.414	0	1	JGAF	
N=C(N)c1ccc2[nH]c(-c3cc([C@H](CC(=O)O)C(=O)O)cc(-c4cccc(N)c4)c3O)nc2c1	14956864	IIMYBQWIPLDUKU-INIZCTEOSA-N	459.462	3.112	0	1	JGAF	
COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4cccnc4)C[C@@H]2C(=O)N3)c(OC)c1	25193077	QGSYCRLBVYTJBU-FDDCHVKYSA-N	486.528	3.121	0	1	JGAF	biogenic
CNC(=O)CN(CCOc1ccc2c(c1)CCC2)S(=O)(=O)c1ccc(Cl)cc1Cl	40933704	JLYGXEYIRHGELV-UHFFFAOYSA-N	457.379	3.298	0	1	JGAF	
Cc1ccc(Cn2cc(CN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)cc1	64416735	JNZAHMOYECHRAS-RUZDIDTESA-N	479.535	3.057	0	1	JGAF	
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cn(C(=O)CNc2ccccc2N)c2ccccc12	73224580	WHTDUOOYTBYUMN-QFIPXVFZSA-N	463.563	3.332	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)Cc2ccccc2OC)C1	82199443	RQZJIZHYCLFPTK-DQEYMECFSA-N	498.620	3.400	0	1	JGAF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCO)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)c1	82214068	AYVGZNDVJOFGJR-SVBPBHIXSA-N	488.584	3.200	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1nccs1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95690955	AIGQWRJTRGZNLS-LLGFUMIMSA-N	474.627	3.498	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1F	95700031	LHLJVCCDNSVZMD-QZTZHPFYSA-N	492.551	3.275	0	1	JGAF	
COc1ccc(C(=O)OCCCN2CCN(CCCOC(=O)c3ccc(OC)cc3)CC2)cc1	95755445	BRBIYCRKJBUDCE-UHFFFAOYSA-N	470.566	3.115	0	1	JGAF	
CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H]1C	95796021	ZGVLQFKGWSMLFX-KHYOSLBOSA-N	487.519	3.320	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(Cc5cncnc5)C[C@@H]34)cc2)cc1	95874308	MULZIUIXBZGUPL-IARZGTGTSA-N	485.632	3.270	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cscn3)ccc2OC[C@@H]2O[C@H](CC(=O)N3CCCCC3)CC[C@H]21	95888176	XTBTWIBDCYHIOH-WEYGHZABSA-N	498.605	3.179	0	1	JGAF	
COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1	95888417	UEMGDHPMGQFWDS-LMNJBCLMSA-N	456.470	3.022	0	1	JGAF	
COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1	95899509	IIKGLJNRUWVACF-HUZKPYMCSA-N	480.561	3.135	0	1	JGAF	
CC1(C)C(=O)N(C2[C@@H]3CC4C[C@@H]2CC(C(N)=O)(C4)C3)C[C@@H]1COc1ccc(-n2ccnc2)cc1	113590613	AVSHDHHSWZFVQY-ZJBWZRGJSA-N	462.594	3.416	0	1	JGAF	
C[C@@]1(c2cc(Br)cc(NC(=O)c3ccc(Br)cn3)c2)COCC(N)=N1	113658450	KIOJRAYIOQQHOD-KRWDZBQOSA-N	468.149	3.462	0	1	JGAF	
Cc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)cs1	118806624	HZOBANCSUKNMLB-UHFFFAOYSA-N	486.605	3.421	0	1	JGAF	
CC[C@@H](NC(=O)c1cc(C(=O)NCc2cnccn2)c2n1CCOC2)c1ccc(F)cc1Cl	146107163	DOAWJWLNXGCTTO-LJQANCHMSA-N	471.920	3.412	0	1	JGAF	
CC[C@]1(C)c2[nH]nc(NC(=O)c3ncc(F)cc3F)c2CN1C(=O)[C@@H]1C[C@@H]2CCCN2C[C@@H]1C	147226867	RQAUDZGXNVMFPI-ZZFALZEZSA-N	472.540	3.423	0	1	JGAF	
COc1cccc(-c2cn(C3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)nn2)c1	169354106	VKTDNZWPQWBLOY-RUZDIDTESA-N	495.534	3.048	0	1	JGAF	
CC1=C/C(=C/[C@H](C)[C@@]23OC(=O)C[C@]2(C)[C@H]2C[C@]4(O)C[C@@H]5C(=O)OC(C)(C)[C@@H]5CC[C@@H]4[C@H]2O3)OC1=O	169667226	WPNZMJDTCMVTEH-VLPJGPQJSA-N	486.561	3.177	0	1	JGAF	
CCN1CCC[C@H](n2cc(S(=O)(=O)[C@@H]3C(Cl)=N[C@@H]4SC=CN43)c3cccnc32)C1	169720157	DMUZERLKXQZHLM-BKTGTZMESA-N	452.005	3.247	0	1	JGAF	
O=C(NC1CCC(O)CC1)[C@@H]1NC[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F	205355267	QTYORMVOOUGMHF-LQPGNNTGSA-N	492.378	3.498	0	1	JGAF	
O=C(NS(=O)(=O)NCCCO)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F	216203570	GHTDSDKXPCEXRT-UHFFFAOYSA-N	480.602	3.245	0	1	JGAF	
CO[C@H]1CC[C@@]2(c3c(NC(=O)c4nc(-c5ccccc5F)sc4N)cnn3C)CC[C@H]1N2	261119805	JJMAOIUITOWJSJ-WEBUEUPWSA-N	456.547	3.273	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@H](C)CC)N(C(=O)/C=C/c2ccccc2OCC)C1	299875880	DQTCIANBAPTHDK-NAAFVRAPSA-N	460.615	3.408	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)ccc1OC	299877893	IAWAPZSTMMAYPG-IZSMGAQTSA-N	490.641	3.407	0	1	JGAF	
COc1ccc(-c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)c(I)c1	587180088	LLCONQHHOXRYIY-UHFFFAOYSA-N	457.293	3.093	0	1	JGAF	
O=C(O)C[C@@H](C(=O)O)c1cc(O)n(-c2ccc(F)c(C(=O)OCc3ccccc3)c2F)c1O	587943563	IXORDEOKPCTBNV-CYBMUJFWSA-N	461.373	3.167	0	1	JGAF	
COC(=O)[C@@H]1[C@H]([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)C1(F)F	963469618	JXGAEYLYYDSNOT-HLNWXESRSA-N	454.429	3.415	0	1	JGAF	
COc1ccc2c(c1OC)[C@H]([C@@H]1CCC(=O)N1C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963775056	IHCLJLQEBDCTFO-CVDCTZTESA-N	461.518	3.115	0	1	JGAF	
CCn1cc(C(=O)C2CC2)c2cc(Nc3nccc(-n4cc(CN5C[C@H](O)CO5)c(C)n4)n3)ccc21	1772603034	PWEKRGOZHHLNMO-FQEVSTJZSA-N	487.564	3.390	0	1	JGAF	
CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NCC3CCC4(CCC4)CC3)C[C@H]3C[C@H]32)c2cnccc12	1772650577	SDPPPFKAMTYPGL-NRSPTQNISA-N	463.582	3.100	0	1	JGAF	
CC/C(C)=C/C(=O)O[C@H]1C(=O)[C@@H](O)[C@@]2(C)CC[C@H](O2)C(C)(C)C=C[C@H](C)C(=O)[C@@H](O)C[C@H]1C	1857627359	QYBXOOVCAISOJS-BHXATATPSA-N	464.599	3.311	0	1	JGAF	
CCCC[C@H](O)[C@H](O)C=CC=C(CCCC[C@@H]1N[C@H](C)CCC[C@H]1CC(=O)O)C[C@H](O)CO	2356352479	UXJFWCPQNHCSNL-WCTPGKCWSA-N	469.663	3.306	0	1	JGAF	
COc1cc(C=CC(=O)OCCCCCCCCCCC(=O)OC[C@@H](O)CO)ccc1O	2356427789	NANXZYAOTMXOQR-FQEVSTJZSA-N	452.544	3.365	0	1	JGAF	
Cc1cccc(C)c1-n1nnnc1[C@H](c1ccnc2ccccc12)N1CCN(CCN(C)C)CC1	95598755	OXYSMUWKWWOYRT-SANMLTNESA-N	470.625	3.096	0	3	JGAF	
CC1=C(C(=O)N2CCCCCC2)C[C@@H](CC(=O)NCCCN(C)C)C(=O)N1Cc1ccc(F)cc1	95599499	XHYBYPGNRJHBKY-QFIPXVFZSA-N	486.632	3.309	0	3	JGAF	
O=S(=O)(c1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)N1CCNCC1	13588917	RJBNLDIMJDGXNV-UHFFFAOYSA-N	452.565	3.091	0	1	JGAF	
O=C([C@H]1CN[C@@H]2Cc3c(Br)[nH]c4cccc(c34)[C@H]2C1)N1CCN(c2ccccn2)CC1	29038661	CQQQBUCNFNYLGF-WRWLIDTKSA-N	480.410	3.292	0	1	JGAF	
CC(C)(C)OC(=O)N1CCC(Cc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1	71296623	LHOCQFBRTUAECJ-UHFFFAOYSA-N	471.583	3.409	0	1	JGAF	
Cc1ccc(Nc2nc3cc(C(=O)N[C@@H](CC(C)C)C(N)=O)ccc3n2CCCO)cc1C	82191791	GDOSJTKEBZOMGP-NRFANRHFSA-N	451.571	3.409	0	1	JGAF	
C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(F)cc4)c3)c3c(N)ncnc32)C1	95574462	FFACMTVBFGLTPK-OAQYLSRUSA-N	499.550	3.494	0	1	JGAF	
NC(=O)c1cccc(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1	95578717	YLYPGBUWRKSRSC-UHFFFAOYSA-N	495.523	3.262	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(C)=O)[C@H](C)CO2	95687581	ZJIVHRAPWDFJSP-QJMRKGMQSA-N	497.592	3.300	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1	95701448	KPINVLYUEKWZEH-KHCICDEESA-N	486.634	3.381	0	1	JGAF	
COC(=O)c1ccc(CN2CC(=O)N3[C@H](CO)[C@@H](c4ccc(-c5ccc(OC)cc5)cc4)[C@H]3C2)cc1	95795813	WOYUYKGRSPAEJA-GTNKKZTPSA-N	486.568	3.320	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(cccc2N(C)C)C1=O	95834921	KHSSZEOFSRTVDG-KGVIQGDOSA-N	454.571	3.137	0	1	JGAF	
CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(CC)c4ccc(C(F)(F)F)cc34)C2)CC1	101448201	HLMHWYIWIILJEU-RZDIXWSQSA-N	495.546	3.409	0	1	JGAF	
O=C(O)CNc1cccc(CN(Cc2ccc(-c3ccccn3)cc2)S(=O)(=O)c2cccnc2)n1	114042629	GIAMIBQDBOVHFC-UHFFFAOYSA-N	489.557	3.426	0	1	JGAF	
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC2CCCCC2)C(C)C)ccc1OC	144700258	OXKKFCARBJOCEN-JTHBVZDNSA-N	461.647	3.471	0	1	JGAF	
COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCN(C(=O)CC(C)C)CC2)C[C@H]1OC	168869473	WSPNNVDXCMLSRK-JTHBVZDNSA-N	495.064	3.035	0	1	JGAF	
CN1CCC(Nc2ccc(Nc3nccc(-c4cnc(N[C@H]5CCOC5)c(C#N)c4)n3)cn2)CC1	223221213	BKBTVJQEUOUTIF-NRFANRHFSA-N	471.569	3.256	0	1	JGAF	
COc1ccc(-c2[nH]nc(N)c2C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1	299825922	CZPMBDQQKXYQCD-UHFFFAOYSA-N	482.522	3.325	0	1	JGAF	
CC(=O)Oc1ccc(CCOC(=O)CCc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O	299835628	MDYBHIDKGYXSQF-UHFFFAOYSA-N	486.473	3.106	0	1	JGAF	
CC(C)C[C@H](N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)NCCc1cccs1	299844618	KYGPEPINMBKAAG-IBGZPJMESA-N	467.528	3.480	0	1	JGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2cc(Br)ccc2F)C1	299879821	LHCSHQLIWAGRCC-OZOXKJRCSA-N	474.330	3.417	0	1	JGAF	
CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N[C@H]1CCCCNC1=O	299886649	XODADJJVJAXHID-ORYQWCPZSA-N	474.514	3.122	0	1	JGAF	
COc1cccc2nc([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)[nH]c12	586953402	TYQRGFQPHATSNO-KRWDZBQOSA-N	460.556	3.424	0	1	JGAF	
O=S(=O)(c1ccc2nc(O)cc(-c3nc4c(F)c(F)c(F)c(F)c4[nH]3)c2c1)N1CCOCC1	586961543	RXKNDKARUUPHHX-UHFFFAOYSA-N	482.415	3.061	0	1	JGAF	
Cc1c(Br)ccc2[nH]c(-c3c(I)c(C(=O)O)nn3C)nc12	587179648	DYIOBHYUIPKQIG-UHFFFAOYSA-N	461.057	3.337	0	1	JGAF	
CCS(=O)(=O)c1ccc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c2c1	587185491	KFAJABVSLMSIJW-AWEZNQCLSA-N	455.321	3.204	0	1	JGAF	
CCOC(=O)[C@H]([C@@H]1CCS(=O)(=O)C1)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587378122	UTBAYDCZDIYXNK-KRQRFSSISA-N	476.522	3.263	0	1	JGAF	
CCOC(=O)c1ncn(C[C@@]2(c3ccc(Cl)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1	587420788	JDKHMPHASJHQCS-HXOBKFHXSA-N	453.882	3.460	0	1	JGAF	
COc1cc2c3c(c1)O[C@@H](c1c(N4C[C@H](C)O[C@H](C)C4)nc4ccc(C)cn4c1=O)[C@@H](C2)C3=O	587439996	XZEITIZHQLAIRO-SDZOESRYSA-N	461.518	3.114	0	1	JGAF	
Cc1nn(CCC(=O)N2CCOCC2)c(C)c1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587578399	AABDRVDRJBCQJD-SQHAQQRYSA-N	491.544	3.331	0	1	JGAF	
CS(=O)(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(N2CCOCC2)c1	587605420	CKYHNYAFJHEUFV-RDGATRHJSA-N	481.526	3.335	0	1	JGAF	
CCOC(=O)c1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)[nH]n1	963065105	JPSHQZBSFRAEDL-CNNODRBYSA-N	498.536	3.155	0	1	JGAF	
O=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1cc(Cl)ccc1-n1nccn1	1772616142	WKBSTBOUYRSZBY-KBPBESRZSA-N	451.840	3.493	0	1	JGAF	
CSc1cnn(C2(c3nc4ccc(N5CCC[C@@H](C(=O)N6CCCC6)C5)nc4[nH]3)CC2)c1	1772643260	KLAHTNLWIAVIFR-MRXNPFEDSA-N	451.600	3.253	0	1	JGAF	
CC(C)C[C@H]1CNC(=N)N1C[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1Cl	1911572908	DULNGDODVYGKLI-ROUUACIJSA-N	465.019	3.190	0	1	JGAF	
COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4CC(C)(C)C[C@@H]4[C@H](O)[C@@H](CO)[C@@]23O)c(C)c1Cl	2356338707	CDZOUKIQVOWDFN-BRSHAMECSA-N	468.974	3.065	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@](O)([C@H](C)O)[C@@]12C	2356436371	JZKGJYPKQLGWPM-CHCCWIIOSA-N	450.616	3.105	0	1	JGAF	
COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(-c3ccccc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	36386436	PUQKBKQAQHOVLF-CBUXHAPBSA-N	454.526	3.383	0	3	JGAF	
CCc1nc2ccc(C(=O)NCCCN3CCCC3=O)cn2c1N(CCC(C)C)CCN(C)C	61930387	LQOGFTRJYOPBCD-UHFFFAOYSA-N	470.662	3.053	0	3	JGAF	
CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN2CCCC2=O)c1	4044166	QGSHYLBTHKXYEC-AOYPEHQESA-N	478.593	3.372	0	1	JGAF	
Cc1noc(C)c1COc1ccc(C(=O)N[C@@H]2CN(Cc3ccc4c(c3)OCO4)CCC[C@H]2O)cc1	15672119	UVJRHDFQCCIPLV-DNQXCXABSA-N	493.560	3.354	0	1	JGAF	biogenic
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)CN(C)[C@@H]1C2	28950420	LTEYDHXSVIXJGA-UMEGOILYSA-N	474.605	3.237	0	1	JGAF	
CC(=O)O[C@@]12C=C(C)[C@@H]([C@@H](C)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12	40914156	RAMUXFACRQWRIT-PNXSVKBTSA-N	479.621	3.108	0	1	JGAF	
CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3cc(F)cc(F)c3)[C@H](O)CC[C@@H]2[C@]1(C)CO	43553752	TZSUBIUJQNCLNU-DUTOMDFXSA-N	482.568	3.272	0	1	JGAF	biogenic
O[C@H]1CN=C(c2ccc(Oc3ccc(-c4cc5ccc(C6=NC[C@H](O)CN6)cc5[nH]4)cc3)cc2)NC1	45385278	KZXMSXYZJNUMIG-UHFFFAOYSA-N	481.556	3.049	0	1	JGAF	
COc1ccc(-c2cccc(CNC(=O)c3ccc4c(c3)OCO4)c2)cc1CN1CCNCC1	45506300	AOZZHVNJTGQRRC-UHFFFAOYSA-N	459.546	3.426	0	1	JGAF	
CCCCOCCCNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	82197336	DWCFKZOSXHDPRW-LADGPHEKSA-N	468.598	3.032	0	1	JGAF	
CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)CNC(=O)OCc1ccccc1	82198798	NFCZCZOTTDRGBN-PKTZIBPZSA-N	491.629	3.022	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3Cl)ccc2OC[C@@H](C)NC[C@@H]1C	95687564	HMHUEMPBPFWHKR-GCKMJXCFSA-N	496.029	3.234	0	1	JGAF	
COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN[C@H](C)CO2	95688087	YUATXDIODQVPDV-MFEFFIJZSA-N	455.555	3.041	0	1	JGAF	
C[C@@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)c1ccccc1	95886023	GJTYTIMKVRFBBJ-PBBBXTDZSA-N	485.556	3.234	0	1	JGAF	
COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2ccn(-c3ccccc3)c2n1	103248452	ONCMRMRIJRYJLO-UHFFFAOYSA-N	478.578	3.254	0	1	JGAF	
O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21	103299370	GAHXAXBPTNBDFH-HNNXBMFYSA-N	481.343	3.301	0	1	JGAF	
O=C(Cc1ccc(Nc2ncc3c4ccncc4n(C4CCCC4)c3n2)nc1)N1CCNCC1	117681980	ZCBJJIVTGRXZOQ-UHFFFAOYSA-N	456.554	3.208	0	1	JGAF	
COc1ccc(-c2nc3c(s2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC3)cn1	169344425	PIYIEBVMMWIREU-OYLFLEFRSA-N	498.559	3.418	0	1	JGAF	
C[C@H](NC(=O)c1cnc(N)o1)c1ccc(O[C@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1	169709600	BQKMMLXWOXETAT-KSSFIOAISA-N	473.480	3.444	0	1	JGAF	
CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)CC1	224795330	WDJBSRFZVCSLNJ-UHFFFAOYSA-N	495.502	3.487	0	1	JGAF	
CC1(C)OC(=O)C=C2O[C@]3(C[C@H]21)[C@@]1(C)C(=O)O[C@@]2(C)O[C@@]34C(=O)O[C@@H](c3ccoc3)[C@]4(C)CC[C@@H]12	238733384	NJSZMBLTXPDGED-IDBNLMQZSA-N	484.501	3.337	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c2c1	586921335	GVHMVZADLXPKJM-UHFFFAOYSA-N	455.561	3.454	0	1	JGAF	
CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cnc(C(F)(F)F)[nH]c-4n3)cccc12	586941767	NYFAKGDRDPHMMP-UHFFFAOYSA-N	450.446	3.021	0	1	JGAF	
COC(=O)c1ccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2n1	586954116	ASMOEAJUUZWVMJ-UHFFFAOYSA-N	450.520	3.466	0	1	JGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](C)Sc3nc(N)cc(O)n3)[nH]c2c1	586961295	HBBHABLPHPZSSZ-NSHDSACASA-N	472.552	3.303	0	1	JGAF	
O=S(=O)(N[C@H](c1ccccc1)c1nc2nc(Br)c[nH]c-2n1)c1ccc(F)cc1	587169660	GFFBVACBEABGNF-OAHLLOKOSA-N	462.304	3.274	0	1	JGAF	
Cn1nc(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c(I)c1C(=O)O	587180355	OYOKWRJKFIDOPW-UHFFFAOYSA-N	454.121	3.424	0	1	JGAF	
Cc1nn(C)c(C)c1[C@@]1(CN2CCOCC2)N[C@H](C)Cc2cc(Br)c(F)cc21	587759826	VYOPNHIMUNIKAT-ASSNKEHSSA-N	451.384	3.049	0	1	JGAF	
Cc1nn(C)c(C)c1[C@]1(CN2CCOCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587760380	YAGKUKQMGXXMOD-ZSEKCTLFSA-N	451.384	3.049	0	1	JGAF	
CCOC(=O)C1=NN(c2ccc(C)cc2)C2=NN/C(=C\c3cccc(Br)c3)C(=O)N12	957574206	ZDSWHJIUQZKJML-ATVHPVEESA-N	468.311	3.198	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(CS(C)(=O)=O)c1ccc(Cl)cc1	963155347	YGCGOGLVPOJDSX-QRWLVFNGSA-N	486.999	3.331	0	1	JGAF	
COc1ccc(C[C@@H]2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)cc1	1772638312	PCVSYCBVAPSXTB-YPDVEHGRSA-N	461.558	3.003	0	1	JGAF	
O=C(NCc1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2)cc1)c1cnc2ccccn12	1772646969	LVDKQKNQLQQOHU-UHFFFAOYSA-N	456.474	3.021	0	1	JGAF	
O=C1CCC[C@@H]2[C@H]3CCCN4CC([C@@H]5CC[C@H]6[C@@H]7[C@@H](CCCN57)CN5C(=O)CCC[C@H]65)=C[C@@H](CN12)[C@@H]34	1857583406	SVARGOXDJHAGJN-ARYDGDJYSA-N	492.708	3.272	0	1	JGAF	
O=C(O)C[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	2356298169	YXFDKHISBMNSPB-ACESQOTJSA-N	467.585	3.410	0	1	JGAF	
C[C@]12CC[C@H]3O[C@@H](Cc4ccccc4)OC[C@]3(C)[C@@H]1CC[C@H](O)[C@H]2CC(=O)N1CCOCC1	2356305675	VVKABLHBSGNMDU-OJBVTENISA-N	457.611	3.413	0	1	JGAF	
CCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(C)(C)C)C(=O)O1	2356864682	VYFBCKJPZMCFAW-BNDYYXHWSA-N	467.651	3.085	0	1	JGAF	
Cc1ccc([C@H]2N[C@]3(CCCN(Cc4ccc(Br)cc4)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1	61921243	LKVZMYJXOLNDLP-QTDDQOEGSA-N	496.405	3.194	0	3	JGAF	
COc1ccc([C@@H]2Oc3c(I)c(OC)cc(OC)c3C[C@@H]2O)cc1OC	8681370	VTUMIISWLFIURS-SGTLLEGYSA-N	472.275	3.363	0	1	JGAF	biogenic
O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21	13676498	PCWDXECMTMSSCD-IBGZPJMESA-N	477.542	3.043	0	1	JGAF	
N[C@H]1CN(c2cc(N3CCn4cc(C(F)(F)F)nc4C3)ncn2)CC[C@@H]1c1cc(F)c(F)cc1F	14958852	LTXRTUYGIODUMC-PXAZEXFGSA-N	497.447	3.451	0	1	JGAF	
Cc1noc(-c2ccccc2)c1CN1C[C@]2(CC1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12	14976810	UJYVUWBBXAPUDC-DEOSSOPVSA-N	465.893	3.405	0	1	JGAF	
O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1	33855617	JXMDKHRMLKGOKF-NSYGIPOTSA-N	489.528	3.489	0	1	JGAF	
COC(=O)[C@@H]1CCCN1[P@@](=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1	40764457	YPQBUTPQINUCRA-XHXZNTOOSA-N	498.480	3.367	0	1	JGAF	
O=C1NCCCC[C@H]1N(Cc1ccc2nsnc2c1)S(=O)(=O)c1ccc(Cl)cc1	71341224	OCOQBTLXTNCGIZ-GOSISDBHSA-N	450.973	3.204	0	1	JGAF	
CN(C)CCOCCOC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1	82081617	BJVLBZRZALNENZ-QFIPXVFZSA-N	465.550	3.468	0	1	JGAF	
CCCCOCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)CNC(=O)OCc1ccccc1	82198797	NFCZCZOTTDRGBN-XZOQPEGZSA-N	491.629	3.022	0	1	JGAF	
CCCCNC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)ccc1OC	82213980	NCUKVHDYYQLJJU-GMAHTHKFSA-N	470.566	3.429	0	1	JGAF	
COc1ccc(-c2nc(Nc3cccc(NC(=O)N[C@@H]4CCNC4)c3)nc3[nH]cnc23)cc1OC	84596387	ONFLWGTUTYRLIL-QGZVFWFLSA-N	474.525	3.264	0	1	JGAF	
CCNC(=O)NC1CN(c2nc(Sc3cnc4nccnc4c3)nc3[nH]c(CC)c(Cl)c23)C1	95589734	YWEFDLYIQPHNAC-UHFFFAOYSA-N	483.989	3.171	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C	95681053	MZKHETAQBTVJKU-UAVUOLJFSA-N	484.597	3.451	0	1	JGAF	
CO[C@@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO	95899040	BNYRIOADMGPGIR-MSYCTHLASA-N	469.047	3.495	0	1	JGAF	
CC(C)(C(=O)N[C@H]1[C@@H]2CCC[C@@H]1C[C@@H](C(=O)O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	100065763	JBFDKOOTXBMPAU-VIPLHTEESA-N	482.547	3.397	0	1	JGAF	
O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(-c3ccc(N4CCCCC4)nc3)ccc1-2	142958545	JACDZXYQWMDVHD-JOCHJYFZSA-N	474.561	3.313	0	1	JGAF	
CCN(CC)CCCN1C(=O)C(=O)[C@@H](C(=O)c2ccccc2)[C@@H]1c1cc(OC)ccc1OC	169691380	MSZBZJMZKSQFMB-PKTZIBPZSA-N	452.551	3.387	0	1	JGAF	
O=S1(=O)[C@@H]2C[C@H]3C=C[C@]2(O3)[C@@H](O)[C@H](Cc2ccccc2)N1Cc1cccc(C(F)(F)F)c1	195417551	FAAWNQALUCXMAA-OQEHDIDLSA-N	465.493	3.289	0	1	JGAF	
COc1cc(-c2cc3c(C(=O)NS(C)(=O)=O)c[nH]c3cc2Cl)ccc1C(C)(C)CO	216026193	NPOSWBOMPLVJTJ-UHFFFAOYSA-N	450.944	3.456	0	1	JGAF	
C[C@@H]1CN(Cc2ccc3c(-c4cnc(N)s4)cc(C(N)=O)nc3c2)C[C@H](C(F)(F)F)O1	221610503	GBAXBONWYHTOEY-BMLIUANNSA-N	451.474	3.191	0	1	JGAF	
NC(=O)[C@H]1CCCN1CCOCC1[C@H]2CN(c3ncnc4scc(-c5ccccc5)c34)C[C@H]12	223009120	DKNPTUZVJGECMN-BBTUJRGHSA-N	463.607	3.007	0	1	JGAF	
CCCc1nn(C)c2c(=O)nc(-c3cc(NC4CCC(C(=O)NO)CC4)ccc3OCC)[nH]c12	224520647	UIPYYBRFOQOGSC-UHFFFAOYSA-N	468.558	3.151	0	1	JGAF	
C/C=C(/C)C(=O)O[C@@H]1CC[C@@]2(O)[C@](C)(CC[C@H]([C@H]3CO3)[C@]23C[C@H](c2ccoc2)OC3=O)[C@@]1(C)O	238747372	RWFMEWHWEGIWSX-MNIBPKPPSA-N	474.550	3.223	0	1	JGAF	
CC(=O)O[C@H]1CC[C@@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC=O)C[C@]4(O)[C@@H]3CC[C@@H]2C1	299815042	BKUDPOIYONFVMG-PWYQDPSTSA-N	460.567	3.327	0	1	JGAF	
O=C(c1ccccc1)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1	299823850	BIQXBECQDDGBHW-UHFFFAOYSA-N	458.543	3.174	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)[C@H](O)c2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1	299880951	NDJDZKLYRYWUSO-LPOZWGFCSA-N	498.557	3.277	0	1	JGAF	
Cc1[nH]c2cc([C@@H]3CCCCN3C(=O)c3c(Cl)cccc3NS(C)(=O)=O)nn2c(=O)c1C	377853420	NATKPILZIYUAMB-KRWDZBQOSA-N	477.974	3.032	0	1	JGAF	
O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3nc(Cl)nc(C(F)(F)F)c3[nH]2)cc1	586946793	PUASDSUTOMKSKY-SNVBAGLBSA-N	461.853	3.149	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2cc(OC)ccc2OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587592252	JPTBGLLTWOPSIF-BKMJKUGQSA-N	478.453	3.399	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1cc(SCC(=O)O)ccc12	587842737	FWAKLLQSZIKUEW-ZRNGKTOUSA-N	451.317	3.495	0	1	JGAF	
COc1cccc(C(=O)N2CCN(C(=O)COc3cc(C)c(N)c(C(C)C)c3)CC2)c1OC	653840628	NTPFHEIVQSYNEH-UHFFFAOYSA-N	455.555	3.081	0	1	JGAF	
C[C@@]1(c2cnc3[nH]c4ccccc4n3c2=O)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962648886	XDPJZNBULVAHCR-IZZNHLLZSA-N	453.502	3.086	0	1	JGAF	
CC(C)(C)OC(=O)N1CC[C@@]2(CC1=O)c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C	963146388	NCHAGWPEHFOKPR-YEJXKQKISA-N	467.544	3.142	0	1	JGAF	
COc1cc(OC)c(-c2cn3ccc(N4CC[C@@H](NS(=O)(=O)C5CC5)C4)cc3n2)cc1Cl	1857593333	BMMKSUZLKZTEMC-CQSZACIVSA-N	476.986	3.332	0	1	JGAF	
Cc1ccc(-c2cn(Cc3ccc(Br)cc3)nn2)cc1C(=O)NCCN1CCOCC1	1857608642	GZLMFJUFDPMMCT-UHFFFAOYSA-N	484.398	3.126	0	1	JGAF	
CN1CCN(CC(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)CC1	1857632831	HSBRPTHAKYMYMI-UHFFFAOYSA-N	455.360	3.322	0	1	JGAF	
CC(F)(F)c1cncc(-c2nc(=N[C@@H]3CCC(F)(F)C3)[nH]c(=N[C@@H]3CCC(F)(F)C3)[nH]2)n1	1857653060	HZKDADBLQPSIOY-GHMZBOCLSA-N	461.414	3.484	0	1	JGAF	
Cc1nnc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCC[C@H]3c2ccc(F)c(F)c2F)o1	1911575949	UBJUQEJCMXFAOZ-QPWUGHHJSA-N	459.476	3.061	0	1	JGAF	
CC(=O)Nc1cccc(-c2ccnc3c2C[C@@H](C(=O)Nc2cccc(NS(C)(=O)=O)c2)O3)c1	61925961	QIPCUHJQPQDCKR-NRFANRHFSA-N	466.519	3.021	0	3	JGAF	
COc1cc2ncnc(N3CCN(C(=S)NCc4ccccc4Cl)CC3)c2cc1OC	13491512	IOOONFGBEQTNAP-UHFFFAOYSA-N	457.987	3.497	0	1	JGAF	
O=C1CCC2(C1)CC(=O)N(CCCCN1CCN(c3nsc4ccccc34)CC1)C(=O)C2	13650164	VJBRVSZHSPYQNJ-UHFFFAOYSA-N	454.596	3.087	0	1	JGAF	
Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@H](N)CC(C)C)CC2)cc1	15970814	JEZFEJMWMMMILG-JWQCQUIFSA-N	478.637	3.273	0	1	JGAF	biogenic
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OC)c(O)c(OC)c2)N1	28254042	UHLHBKKCBMZAHH-SXWKCWPCSA-N	495.576	3.198	0	1	JGAF	
COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCCC(=O)O)c2)c(OC)c1	34209305	CZAJZMVSTMJNGM-CSKARUKUSA-N	465.524	3.193	0	1	JGAF	
Cc1ccc(-n2nc(N3CCCN(C(=O)[C@H]4CC(=O)N(C5CCCCC5)C4)CC3)ccc2=O)cc1C	35503678	UDGUQJCXGDAPMN-QFIPXVFZSA-N	491.636	3.069	0	1	JGAF	
CC(=O)O[C@@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12	40914154	RAMUXFACRQWRIT-NWPGDCFHSA-N	479.621	3.108	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)c2cccnc2SC)C1	82198238	SXGMXYUEJWDMES-TZEULACYSA-N	471.623	3.442	0	1	JGAF	
CC(=O)O[C@@]12C[C@@H](C)[C@](O)(CCC3=CC(=O)OC3)[C@@]3(C)CCC[C@@](C)([C@@H]4CCC[C@H]4NN1)[C@@H]32	85542545	QXSLYFITPGPAHA-RUTAUQAVSA-N	460.615	3.369	0	1	JGAF	biogenic,in-vitro
N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O	85589056	HVLRBLGTGJGVCX-RHSCJZQUSA-N	469.600	3.376	0	1	JGAF	endogenous,in-man
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)Cc1cccnc1	95604094	JGSOFAARFIQRDG-FHAGJXEFSA-N	492.620	3.355	0	1	JGAF	
O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@@H]1CO)c1ccc(Cl)cc1	95675464	CDLJASURWSOPPJ-SYYKKAFVSA-N	494.976	3.015	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)[C@@H]2CCCN2C)OCc2ccccc2-c2ccccc2C1=O	95678939	PIMBJQHAALXIRA-KXLSXUBNSA-N	493.648	3.264	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1cccnc1	95700484	FOQJTLQVSZVBCB-XLNZFTOWSA-N	474.561	3.136	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCC1	95899252	IXCVUUQJXDNEMP-DJKZJWHWSA-N	494.544	3.111	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1F	95900295	RQLOITHXBXVBKT-ZBYDKNLWSA-N	468.525	3.265	0	1	JGAF	
NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCC(F)(F)CC2)C(=O)CO)c1	117288012	WRWGPCJSCLJMIT-KOUNCHBCSA-N	463.569	3.142	0	1	JGAF	
CN1CCN(Cc2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1	117719405	YGKLCUKLFHDYCD-UHFFFAOYSA-N	462.602	3.134	0	1	JGAF	
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(-c3ccc(F)cc3)c2C)cc1	142318221	WDYNNNGIXYTMNA-DFLSAPQXSA-N	482.548	3.306	0	1	JGAF	
COc1cc([C@H]2CCN(CCO)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1	147632449	UVPQQVIBGBMPDZ-YKSBVNFPSA-N	489.576	3.300	0	1	JGAF	
C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)n(CC2CCOCC2)n1	169707139	HLQIXPQKHMQXRZ-DYVFJYSZSA-N	466.460	3.196	0	1	JGAF	
Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(Cl)cc2)c2c(n1CC(=O)O)CCNC2=O	205457365	UUQIPFMOPZJVIO-UHFFFAOYSA-N	472.950	3.244	0	1	JGAF	
O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1	299877996	IEVVQJAWWXGPRE-ILZDJORESA-N	456.886	3.125	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@H](C)CN(C)C	299883494	RKJWMVULXSMRBD-OHOZJJFFSA-N	455.555	3.261	0	1	JGAF	
CC[C@H](C)[C@@H](N)C(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C)cc2)CC1	504241041	DYUQXGZTPARYBM-BUUDZMLXSA-N	478.637	3.273	0	1	JGAF	biogenic
O=C1C[C@](C[C@H]2NCCC[C@@H]2O)(Cn2cnc3ccccc3c2=O)Oc2c1ccc1c2CCCC1	587524161	KODVISPXEYWYJO-FMGHJNRGSA-N	473.573	3.183	0	1	JGAF	
CC(=O)[C@H](CN1C(=O)c2ccccc2C1=O)[C@@]1(C)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21	962663764	JLPWLZXMPDVSDO-ZGOJTZKKSA-N	485.540	3.050	0	1	JGAF	
Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)n1C	1857582028	ZTFDVXDTNNWAMT-UHFFFAOYSA-N	461.566	3.010	0	1	JGAF	
O=C(O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O	1857608164	HJSHYSJMDZOUAB-UHFFFAOYSA-N	472.191	3.258	0	1	JGAF	
O=C(N[C@H]1CCCC[C@@H]1O)[C@H]1CN(Cc2ccc(-n3cccn3)cc2)c2ccc(F)cc2O1	1857751121	DETFARFLYDJSRM-ODGPQVTHSA-N	450.514	3.199	0	1	JGAF	
C[C@@H]1[C@H](O)CC[C@@H]2C[C@H](CCCCCCC[C@](O)(CNC3(C)CCNCC3)CC(=O)O)CCN21	2356294484	CACLTIHDCJWARI-XMPCBSOPSA-N	481.722	3.278	0	1	JGAF	
CC1=C(CO)C(=O)O[C@H]([C@@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	2356404150	DZDCMRGAFABKLR-UBZSJVONSA-N	470.606	3.401	0	1	JGAF	
COC(=O)C=Cc1c(OC)cc(C)c(C(=O)OC)c1Oc1c(O)c(C)c(O)c2c1[C@@H](OC)OC2=O	2356474531	WGIXFHBMTKEIHD-DEOSSOPVSA-N	488.445	3.304	0	1	JGAF	
CCOC(=O)/C=C/c1ccc2c(c1)S(=O)(=O)N(c1cccc(OC)c1)[C@H]2CC(=O)OCC	12478517	AODVOXFZTRIZNI-XETPZZHUSA-N	459.520	3.475	0	3	JGAF	
O=C(COC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)NC(=O)NCc1ccco1	12528689	HEPUMPQVNLNTNM-LWYUSKRHSA-N	453.333	3.273	0	1	JGAF	
CN(C)C(=O)c1cccnc1N1CCC(NCCOc2ccccc2OCC(F)(F)F)CC1	13764571	LIKJINLMRISDIC-UHFFFAOYSA-N	466.504	3.362	0	1	JGAF	
CCOc1ccc(NC(=O)[C@@H](CCSC)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1	16042735	CNJVTKLXIFJIFR-LVCYWYKZSA-N	484.622	3.136	0	1	JGAF	biogenic
O=C(CCC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)N[C@H](Cc1ccccc1)C(=O)O	28092100	WMJSQLHYOQNHIT-DNQXCXABSA-N	472.541	3.189	0	1	JGAF	
O=S1N=C(NCCCN(Cc2cccs2)c2ccccn2)C(NCc2ccccc2)=N1	45189172	BEXNIGHQEWEFKW-UHFFFAOYSA-N	452.609	3.309	0	1	JGAF	
CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OC3CCN(C)CC3)cc2c1=O	58591193	HLOGWDXTOBAMLM-UHFFFAOYSA-N	456.974	3.419	0	1	JGAF	
COc1ccnc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1	71330550	DNEDXZCYNMEXKI-UHFFFAOYSA-N	477.569	3.065	0	1	JGAF	
COc1cc(-c2nc(NC3CCCCC3)ncc2C(=O)N2CCN(C(C)=O)CC2)cc(OC)c1OC	82144050	GTJUEOXTHZTJMY-UHFFFAOYSA-N	497.596	3.218	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1ccc([S@](C)=O)c(=O)cc1[C@@H](NC(=O)[C@H]1C[C@@H]1C)CC2	95552160	YAXNMFYYWVWURY-XWDMMBAYSA-N	471.575	3.237	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)C1CCC1)[C@H](C)CO2	95688711	FTTNYZAODGCOSV-YVHKJVDXSA-N	459.587	3.168	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)Cc2ccccc2OC)C1	104543387	MVIYZLJAZAZJCD-GOTSBHOMSA-N	484.593	3.358	0	1	JGAF	
Cc1nn(C)c(C)c1-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1	113319696	BMSHQZWQPJMOJN-UHFFFAOYSA-N	481.402	3.455	0	1	JGAF	
O=C(N[C@H](C(=O)N[C@H]1CCCc2ccccc21)c1cccnc1)c1ccc(-n2cncn2)cc1	148664626	BMIWGAPTSPJEJO-ZEQRLZLVSA-N	452.518	3.327	0	1	JGAF	
NCC1CCN(C(=O)[C@H]2[C@H](C(=O)Nc3ncc(Br)s3)[C@@H]3CC[C@H]2C32CC2)CC1	168510462	ITYJNXNFJQXFQR-SJXGUFTOSA-N	467.433	3.094	0	1	JGAF	
OCCn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCOCC6)cc5c4)n3c2)cn1	204999963	JZIKZJCBYAYGEA-UHFFFAOYSA-N	473.562	3.121	0	1	JGAF	
CCC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(CN)cc1	206305492	QLIXNVHPGDHCMQ-IZZNHLLZSA-N	492.664	3.354	0	1	JGAF	
NC(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2c1	587171835	AAHRLFNEPSAWQJ-HNNXBMFYSA-N	474.540	3.435	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(CCC(=O)O)c1cc(F)ccc12	587735945	VTRYOZILTYRZEW-CFMSYZGJSA-N	451.267	3.326	0	1	JGAF	
Cc1cc([C@@]2(c3ccc(Cl)cc3Cl)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)ccn1	963215684	MVMGDUTYOYNNIL-MZLICYQSSA-N	482.371	3.470	0	1	JGAF	
CCOC(=O)CC[C@@]1(c2cccc(CN3CCC4(CC3)OCCO4)c2)NCCc2ccc(O)cc21	963352639	MUWMJGZLTRUOKN-NDEPHWFRSA-N	480.605	3.464	0	1	JGAF	
C/C=C(\C)C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC/C(=C\C(=O)OC)[C@H](C)[C@@H]3C(=O)[C@H](O)[C@H]2[C@@]1(C)C(=O)OC	1772622442	AENPXBPXEIQPED-ZTEAYMLZSA-N	490.593	3.165	0	1	JGAF	
CC(C)OC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1	1857534892	AVQSISIIBKEIOS-QHCPKHFHSA-N	458.559	3.085	0	1	JGAF	
CC1(C)OC(=O)C=C2O[C@]3(C[C@@H]21)[C@@]1(C)C(=O)O[C@@]2(C)O[C@@]34C(=O)O[C@H](c3ccoc3)[C@]4(C)CC[C@@H]12	13380022	NJSZMBLTXPDGED-ZMBHZKIXSA-N	484.501	3.337	0	1	JGAF	biogenic
O=C(c1ccc2c(c1)CCNC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1	13584054	HJKKVCFQOJGBSR-UHFFFAOYSA-N	469.994	3.286	0	1	JGAF	
CN1CCc2sc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)nc2C1	13584075	LXAHLEBJCBYWKS-UHFFFAOYSA-N	491.038	3.084	0	1	JGAF	
COc1cn[nH]c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1	13704582	LJSGBTCYWBYFTK-HNNXBMFYSA-N	462.289	3.178	0	1	JGAF	
C=CC(=O)O[C@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3	28755128	QIYVADSQYOZVJU-ABDYDURRSA-N	468.458	3.146	0	1	JGAF	
CC(C)(C)c1cc([C@H]2COC(=O)COCC(=O)OCCOCCOCCO2)cc(C(C)(C)C)c1O	31870694	YDAOTZCTPZHSTI-OAQYLSRUSA-N	496.597	3.195	0	1	JGAF	
CN(CC(=O)N1CCN(C(=O)c2ccncc2)C[C@@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1	40429030	BJGKODHJGKKTRG-FQEVSTJZSA-N	490.435	3.274	0	1	JGAF	
COc1ccc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)CC2)cc1	40950182	UJPPZAVVBRYRPU-LOSJGSFVSA-N	469.626	3.310	0	1	JGAF	
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(S(C)(=O)=O)c2)CCCCC1	58632681	STSQRZUZZJGMPW-BJKOFHAPSA-N	494.604	3.226	0	1	JGAF	
Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@H](N)CC3)cn1	68245453	IZVQIBQFDXNXHX-DHIUTWEWSA-N	475.014	3.031	0	1	JGAF	
CC(C)n1c(Cn2nc(I)c3c(N)ncnc32)cc2cccc(F)c2c1=O	88345792	PKYMNBUZZKCQER-UHFFFAOYSA-N	478.269	3.096	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)Cc1ccccn1	95699705	LGBKPTDNIBKABS-IECBHUPTSA-N	450.583	3.396	0	1	JGAF	
CCc1cccc(-c2[nH]c(CNc3ccc(C(N)=O)cc3)nc2C2=C[C@H]3NC=CN[C@H]3C=C2)n1	100096371	AKIMBZHGPPQSDT-RBBKRZOGSA-N	453.550	3.100	0	1	JGAF	
CO[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)C1	261091874	DQTBCNRIVXHDQE-MLCQCVOFSA-N	470.658	3.409	0	1	JGAF	
O=C([C@H]1CCCN(Cc2ccccc2)C1)N1CCN(C(=O)[C@H]2CCCN(Cc3ccccc3)C2)CC1	299847960	WYAYUQROOVXTJH-NSOVKSMOSA-N	488.676	3.482	0	1	JGAF	
Fc1ccc(Cc2nc(-c3ccnc(Nc4ccc(OCCN5CCOCC5)cc4)n3)n[nH]2)cc1	473152105	ANMZTQHJGKKCTO-UHFFFAOYSA-N	475.528	3.446	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(Br)cnc2[nH]1	586945593	JNJDGFIYCNJUCT-ZDUSSCGKSA-N	451.346	3.153	0	1	JGAF	
Nc1cccc2c1OC(c1nn[nH]n1)=C[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587345375	IXOWHVSVFMWFCX-HYBUGGRVSA-N	457.421	3.315	0	1	JGAF	
COc1cc2c3c(c1)O[C@@]1(C(=O)[C@@H](c4ccc(O)c(OC)c4)Oc4cc(OC)cc(O)c41)[C@@H](C2)C3=O	587451878	BZYRNMJIMBGXIE-FQICASNESA-N	490.464	3.469	0	1	JGAF	
COC(=O)C(=O)C[C@]1(c2cc(OC)ccc2OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587592251	JPTBGLLTWOPSIF-ATIYNZHBSA-N	478.453	3.399	0	1	JGAF	
CCN1C(=O)c2cc(OC)cc(OC)c2[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O	587763024	WUEGGYMPIRRZRK-KPWVOAKYSA-N	477.330	3.386	0	1	JGAF	
C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc([C@H]3C[C@H](N4CCOCC4)C3)n2)C1	653661111	ZOHMJPPPZIDZSZ-UBMNLSNXSA-N	478.519	3.239	0	1	JGAF	
C[C@H]1C[C@@H](C)C[C@H](N2CC[C@H](CNC(=O)/C=C/c3ccc(Cl)cc3)N[C@H](CCN)C2=O)C1	1772645808	NTHNPIFOPGOXMV-QWDIZUHJSA-N	461.050	3.202	0	1	JGAF	
N=c1[nH]c(-c2ccccc2OCc2ccc(C(=O)NCCN=c3ccc(N)c[nH]3)cc2)cs1	1857590270	RYVSQIGZZRBLCR-UHFFFAOYSA-N	460.563	3.043	0	1	JGAF	
CC(=O)N1CCN(C(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CNS(=O)(=O)c3ccc(F)cc3)C=C2C)CC1	2356307556	BOIIEDRCPQYGCX-YZUZCNPQSA-N	493.645	3.039	0	1	JGAF	
COCCCNC(=O)CSC1=Nc2ccccc2C2=N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N12	2964286	CMLNKHKPNRVCBA-NRFANRHFSA-N	475.574	3.255	0	3	JGAF	
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)COc1ccc2c(C)c(C)c(=O)oc2c1	2091927	AEQGZBFGJFKTQE-JOCHJYFZSA-N	460.486	3.396	0	1	JGAF	biogenic
COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3cccnc3)CCNCC2)C(=O)O)cc1	13445362	ACXGVBJSMSOQOF-QHCPKHFHSA-N	459.546	3.191	0	1	JGAF	
COc1ccccc1CN(C[C@@H](NC(=O)CN1CCN(c2ccccc2)CC1)C(C)C)C(C)=O	13746566	HXYPBTBWDFNBKC-RUZDIDTESA-N	466.626	3.007	0	1	JGAF	
COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)cc2)cc1	13863403	HGCZRPPCNXJXAB-QFIPXVFZSA-N	490.578	3.351	0	1	JGAF	
Cc1ccc(C(=O)NC(C)C)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)CC(C)(C)C)n1	28636678	WYTSROGBKFLLGN-SFHVURJKSA-N	454.623	3.318	0	1	JGAF	
C[C@H](N)C(=O)NCc1cccc(N2NC(C(F)(F)F)=C/C2=C2/NN=C(c3cccc4[nH]ccc34)O2)c1	64746437	AIYASLHMGKXCHQ-CKZKCJOCSA-N	497.481	3.053	0	1	JGAF	in-vitro
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccccc2)CC[C@@H](N[C@@H]2CCOC[C@@H]2F)C1	66097539	KLTDSWXNEIJHCK-DGRUKKKHSA-N	457.590	3.023	0	1	JGAF	
NC(=O)CN1CCN([C@@H](C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)CC1	71317742	UGUNZFXLWZMNPD-RUZDIDTESA-N	490.991	3.354	0	1	JGAF	
CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H](C(=O)OCCOCCN(C)C)C2)cs1	82069680	XDISAHJACWBIOE-SFHVURJKSA-N	475.611	3.182	0	1	JGAF	
N=C(c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCNCC1	87672206	ZDXOCDYOAFYXRS-UHFFFAOYSA-N	462.941	3.470	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CC1)CC31CN(Cc2cccc(F)c2)C1	95665820	WFMRPXWGVXUTEN-QHCPKHFHSA-N	463.553	3.365	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C	95689568	DJUMVAZPGRPTOB-QYWGDWMGSA-N	460.600	3.108	0	1	JGAF	
C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)NC1CCCCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95699339	GNEMVCAUOJBBOZ-PKZJSCAISA-N	493.670	3.462	0	1	JGAF	
COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C2CCC2)O3)cc1	95701159	NOXLWXGQIVECCW-NXMSCROESA-N	481.593	3.236	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1	95899553	FAIWTSPIDBOGOL-FWSIMYTDSA-N	479.577	3.452	0	1	JGAF	
COc1ccc(-n2nc(C3=NCCN3C)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1	117745512	PLKAENOOQGIAJL-UHFFFAOYSA-N	498.587	3.293	0	1	JGAF	
COc1cnc(-c2ccc(NC(=O)Nc3ccc(NS(C)(=O)=O)cc3)cc2)nc1N1CCOCC1	118179335	WFGFNVOILXWRTN-UHFFFAOYSA-N	498.565	3.004	0	1	JGAF	
COc1ccc(CN2C[C@@H](C)[C@H](c3nn4c(C5CCOCC5)ncc4c(=O)[nH]3)C2)c(Cl)c1	142296563	YDFZIUUYKZFPCS-RDTXWAMCSA-N	457.962	3.209	0	1	JGAF	
Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N[C@H]5CCCNC5)cc4c3)n2)c1	205651574	YESJKGRSUIEPND-AWEZNQCLSA-N	450.934	3.237	0	1	JGAF	
CS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCCC(=O)O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	209334684	AMUYUEZTHLLINL-MHMIHQHRSA-N	482.982	3.018	0	1	JGAF	
O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(OC[C@@H]3CCCCO3)ccc1-2	220193868	GSXUEMWYKVVFRW-PMACEKPBSA-N	477.517	3.028	0	1	JGAF	
Cc1cn(-c2ccnc(Nc3cc(C)c(OCC(=O)N4CCCC4)c(C)c3)n2)cc1CN1CC(O)C1	473123449	VJYCBOJERLUZIA-UHFFFAOYSA-N	490.608	3.114	0	1	JGAF	
O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(I)cccc3[nH]2)cc1	586947461	ZKQWGUMABHTLNJ-CYBMUJFWSA-N	483.331	3.292	0	1	JGAF	
COC(=O)c1cc(Br)c2[nH]c(Cc3nnc(NC(=O)OC(C)(C)C)s3)nc2c1	587024235	QJVOCZJBUQUNBL-UHFFFAOYSA-N	468.333	3.901	0	1	JGAF	
COC(=O)C1=C(C)NC(C)=C(c2nc3c(O)nc(N)nc3[nH]2)[C@H]1c1cccc(Cl)c1Cl	587057772	WRCXDIVIWYWYHX-CYBMUJFWSA-N	461.309	3.513	0	1	JGAF	
Oc1nc(NCc2ccccc2)c2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)nc-2[nH]1	587111134	AWNXJIICQKQASW-UHFFFAOYSA-N	467.415	3.343	0	1	JGAF	
O=C(O)CCN(CCc1nc2cc(I)cnc2[nH]1)Cc1ccccc1	587193421	KRNPVUXJTUAARE-UHFFFAOYSA-N	450.280	3.082	0	1	JGAF	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3c(Br)cnc(Cl)c3[nH]2)c1	587230891	JOXVJVVEEUWJHM-UHFFFAOYSA-N	480.750	3.321	0	1	JGAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)CC(=O)O)cc2F)N1	587724262	GMWJCVVCMOHWEJ-GIGQVBGESA-N	474.323	3.383	0	1	JGAF	
O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2ccc(OCCN3CCOCC3)cc2)N1	962707287	PHOUCUCVDIZQQG-LEWJYISDSA-N	468.447	3.244	0	1	JGAF	
C=CC(=O)N1CC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(OCCc5ccccc5)cc4)nn32)C1	1772638813	ONMBZJSBITUXSQ-QFIPXVFZSA-N	471.561	3.272	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1CC[C@@H]2[C@H](OC(=O)C=C(C)C)[C@]3(OC)OC(=O)C(C)=C3[C@H](O)[C@]2(C)[C@@H]1C	2356489935	PRVPRVWGQQSUNW-PTGBXWDYSA-N	476.566	3.385	0	1	JGAF	
COc1c2c(c(O)c3c(=O)c4c(oc13)[C@H](O)CC[C@@H]4O)-c1c(cc3cc(C)nc(O)c3c1O)CC2	2356598729	ZDXPKADCJMJMCQ-UONOGXRCSA-N	477.469	3.401	0	1	JGAF	
COc1ccc([C@@H]2[C@H](C(=O)NCc3cccnc3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1	8671985	YPIGRKWSIVWLDO-DNQXCXABSA-N	461.518	3.334	0	3	JGAF	
COc1cc([C@@H](OC(C)=O)[C@H]2COC[C@@H]2[C@@H](OC(C)=O)c2ccc(O)c(OC)c2)ccc1O	14435772	XTVMVCMAKJEEEJ-BYIOMEFUSA-N	460.479	3.286	0	1	JGAF	
O=C(CNc1ccccc1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21	28458262	VNMIRICHZJJRLM-JOCHJYFZSA-N	476.558	3.143	0	1	JGAF	
CCOC(=O)c1nn2c(O)nc3cc(Cl)c(-n4ccc(C=O)c4)cc3c2c1C(=O)OCC	29060606	SZHVITUSDMLSLY-UHFFFAOYSA-N	456.842	3.198	0	1	JGAF	
Nc1ncnc2c1ncn2[C@@H]1CCC[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@H]1O	40554532	CBGJUWODFHKZHS-JQYIIUTOSA-N	483.620	3.270	0	1	JGAF	
COCCOc1cc2c(Oc3cnn(CC(=O)Nc4cccc(OC)c4)c3)ncnc2cc1OC	73222447	QPNALTDCQOTWLI-UHFFFAOYSA-N	479.493	3.300	0	1	JGAF	
C[C@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cc(F)ccc2F)O1)c1ccccc1	95887110	DQNXWMIBEYQZGI-ANGNYQDPSA-N	474.548	3.342	0	1	JGAF	
O=C(NCc1nn[nH]n1)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O	114709612	REWQKXIQNSHMQB-PMOLBWCYSA-N	490.612	3.120	0	1	JGAF	
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(CNCCF)c3)nc2n1	139448903	YQYKPKCJWZHZEE-ROUUACIJSA-N	498.578	3.340	0	1	JGAF	
NC(=O)[C@@H]1CCCN1CCOCC1[C@@H]2CN(c3ncnc4scc(-c5ccccc5)c34)C[C@@H]12	146443295	DKNPTUZVJGECMN-OPYAIIAOSA-N	463.607	3.007	0	1	JGAF	
Cc1cnc(C(=O)N2CCC(Oc3ccc(NC(=O)N4Cc5ccncc5C4)cc3)CC2)cn1	167323942	CRBJEUZNHIUEGG-UHFFFAOYSA-N	458.522	3.411	0	1	JGAF	
Cn1cnc(S(=O)(=O)N2C[C@H](c3ccc(F)cc3)[C@@H](Nc3ccnc(C(F)(F)F)c3)C2)c1	225844898	NMIPKLPHFIEJBL-SJORKVTESA-N	469.464	3.242	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc([C@H](CCSC)NS(=O)(=O)c3ccccc3)[nH]c2c1	586935901	JQTKULCSINPRII-IBGZPJMESA-N	496.680	3.414	0	1	JGAF	
Cc1cnc(Cl)c2[nH]c([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc12	586939149	ZSGQUOOLPAVAED-CYBMUJFWSA-N	477.395	3.027	0	1	JGAF	
O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1	586946548	ZYMVTCBLTZXWDS-UHFFFAOYSA-N	458.565	3.195	0	1	JGAF	
O=C(N[C@@H](Cc1nc2ccc(I)cc2[nH]1)C(=O)O)OCc1ccccc1	587203040	MWBGADAWZQOCOV-HNNXBMFYSA-N	465.247	3.090	0	1	JGAF	
O=C(O)C1=NN(c2ccc(F)cc2)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587568507	DRFJMVXZXXJPIX-DVECYGJZSA-N	462.389	3.109	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(C[C@@H]4CCC(=O)[C@@H]4C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587961848	GSGPSZONULJIPO-WBVHZDCISA-N	493.589	3.319	0	1	JGAF	
O=C(O)CNC(=O)CCNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1	1772628181	MTHSMHQIPPGUSI-PKNBQFBNSA-N	484.516	3.193	0	1	JGAF	
Cc1nc(=N)[nH]c(C)c1COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O	1857559871	DJJIWKRKXGBBLN-WCSRMQSCSA-N	465.329	3.219	0	1	JGAF	
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NCCN3CCOCC3)C[C@H](c3ccccc3)N12	2356298314	QJPNQPNLLUGKGU-YICISRLPSA-N	488.632	3.434	0	1	JGAF	
CC=C(C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCc1ccc(=N)[nH]c1	2356353452	OSHPNEMNSMCNSV-QFQXNSOFSA-N	480.517	3.003	0	1	JGAF	
CCCCCC[C@H](C)[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1	2356522032	URWKWOOBBPTCLZ-SXFAUFNYSA-N	467.651	3.085	0	1	JGAF	
COc1ccc(C)cc1NC(=O)Cn1c(=O)ccc2cc(S(=O)(=O)N3CCC(C)CC3)ccc21	8600649	BTHPJPYKJYFRFP-UHFFFAOYSA-N	483.590	3.378	0	1	JGAF	aggregator
Cc1nn(CC(=O)NCCN2CCC(Cc3ccccc3)CC2)c(=O)c2nn(-c3ccccc3)c(C)c12	20563122	LVXYUBWRYBCDLG-UHFFFAOYSA-N	498.631	3.270	0	1	JGAF	
CC(C)CCNC(=O)[C@H](C)NC(=O)CC[C@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C	26569235	AJTNIRXYGVGRCG-YZUZCNPQSA-N	482.710	3.151	0	1	JGAF	
COc1ccc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(=O)C2=NCC(C)(C)CN23)cc1	35880676	WXLOILXXCACRJZ-KRWDZBQOSA-N	483.590	3.368	0	1	JGAF	
CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)[C@H](c2ccc(Cl)c(NS(C)(=O)=O)c2)CC(=O)N1	45194037	KVDFQMGWOVLKEU-ZDUSSCGKSA-N	491.932	3.243	0	1	JGAF	
CCOC(=O)c1cn(C2CC2)c2c(C)c(N3CCC4=C(C3)[C@H](O)CCS4)c(N)cc2c1=O	66112745	TWAKZIVESPGWDJ-LJQANCHMSA-N	455.580	3.366	0	1	JGAF	
COc1ccccc1S(=O)(=O)N[C@@H]1CCc2cc(Cn3cc(CO)c(C(F)(F)F)n3)ccc21	66258704	LZLBCJPXFBVTOJ-GOSISDBHSA-N	481.496	3.417	0	1	JGAF	
COc1cc2nc(NC[C@H](O)CO)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC	82126557	VWXQSIVHYBZVRN-AWEZNQCLSA-N	452.433	3.043	0	1	JGAF	
COc1cc2nc(NCCc3ccc(O)cc3)nc(NCCCN3CCCC3=O)c2cc1OC	82131377	PIRWCBQNTFMZJD-UHFFFAOYSA-N	465.554	3.432	0	1	JGAF	
CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NC4CCOCC4)nc3n(C)c2=O)c1F	84616406	YZAAVFCNANVFCT-UHFFFAOYSA-N	493.536	3.016	0	1	JGAF	
Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccc(F)cc4)CC3)n3nc(-c4ccco4)nc23)n1	84688712	AJJJMOCUIZAGGG-UHFFFAOYSA-N	489.515	3.196	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)Cc1cncnc1	95708903	VIMIYJGUBFVQOZ-ZWFMAHFUSA-N	487.604	3.394	0	1	JGAF	
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCC(F)(F)F	95899268	RYKLMQJESDOCGA-MRCYXTNMSA-N	485.503	3.204	0	1	JGAF	
COc1ccccc1NC(=O)N[C@H]1CC[C@H](CCn2cc(-c3ccccc3OC)nn2)O[C@@H]1CO	95906601	RQHBGYFBWJICEJ-VWQFJMCTSA-N	481.553	3.083	0	1	JGAF	
CN[C@@H](CC(C)(C)C)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21	96921373	BDLRFXCGYNTMSB-FCLVOEFKSA-N	475.577	3.245	0	1	JGAF	
C[C@@H]1CN(CC(F)(F)c2ccncc2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1	140898967	ZSIVBDKHGVHTKM-DNVCBOLYSA-N	493.498	3.338	0	1	JGAF	
COc1ccccc1N1CCN([C@H](C)CCN2C(=O)[C@H]3Nc4ccccc4[C@@H]3N(C)C2=O)CC1	169291625	MJSWUYVQRQFXAK-DKLXNKCPSA-N	463.582	3.025	0	1	JGAF	
CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)c1	299884308	SVDCAVNDVBOGPF-ZDXQCDESSA-N	464.566	3.028	0	1	JGAF	
COc1nccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c12	586942271	CEZKXJYMHWWHQO-UHFFFAOYSA-N	490.177	3.013	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(N3CCN(C)CC3)cc1S(C)(=O)=O)CC2=O	587489456	VBFKZMYRBLYHAR-JOCHJYFZSA-N	458.580	3.207	0	1	JGAF	
COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCc1nnnn1C	587761819	WQQLETLQKVLCKL-BIBXISHDSA-N	462.323	3.323	0	1	JGAF	
OC[C@@H]1[C@H](O)C[C@@H](NCc2ccccc2C(F)(F)F)[C@@H]1Cc1ccnc(-c2cccnc2)n1	2356286965	BHKNFEDCEFGIJU-NPDDRXJXSA-N	458.484	3.248	0	1	JGAF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)C1	2356758774	GRAQKRWSADHTNS-LGUYQGPZSA-N	474.638	3.271	0	1	JGAF	
C[C@]1(C(=O)NS(=O)(=O)c2cccc(F)c2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1	61904981	CFDWWAQYXQFOCU-OAQYLSRUSA-N	464.946	3.397	0	3	JGAF	
COC(=O)C[C@H]1C(C)(C)[C@]2(O)O[C@@]34C[C@H]2C(=O)[C@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1	299848184	URGZBBCARSDFSL-BWBCXSOISA-N	484.545	3.492	0	3	JGAF	in-vitro
COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1N	788921	BMYQULYCFOFFMM-UKILVPOCSA-N	473.573	3.323	0	1	JGAF	
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N[C@H]3CCCC[C@H]3C)c21	2458883	FXLBZTDGRJAOMO-DYVFJYSZSA-N	471.417	3.217	0	1	JGAF	
COc1cc2c(cc1OC)C(=O)N([C@H]1CCCN(CCCOc3ccc4c(c3)OCCO4)C1)CC2	13558958	UBGRSJOFZNKUGO-FQEVSTJZSA-N	482.577	3.407	0	1	JGAF	
CN(C)c1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C	13559673	NICIICGVYGSKJC-UHFFFAOYSA-N	451.525	3.225	0	1	JGAF	
Cc1noc(C)c1COc1ccc(C(=O)N[C@@H]2CN(C(=O)NC3CCCCC3)CCC[C@H]2O)cc1	15672100	KXERYQRYUQMPNO-DNQXCXABSA-N	484.597	3.468	0	1	JGAF	biogenic
COC(=O)[C@@H]1C[C@H](OC(=O)C2CC2)C(=O)[C@@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C	28122795	NETYYQKJCQUMEJ-MXKYNAMHSA-N	458.507	3.390	0	1	JGAF	
N[C@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(F)(F)F)cc1)Cc1ccccc1F	28391040	BCERHNLMUQCEJQ-ICSRJNTNSA-N	451.464	3.412	0	1	JGAF	
CSc1ccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)O)cc4)cnc3cn2)cc1	29132871	XCEAKWSNYWVHBQ-UHFFFAOYSA-N	460.515	3.190	0	1	JGAF	
CCCC[C@@H](Sc1nc2ccccc2c(=O)n1-c1cccnc1)C(=O)N1CCC(C(N)=O)CC1	40393283	MGWRWUHNPKQKDY-OAQYLSRUSA-N	479.606	3.156	0	1	JGAF	
CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5	60027383	XGZZHZMWIXFATA-DZBWGAKFSA-N	476.573	3.090	0	1	JGAF	
COc1cc2nc(N3CC[C@@H](NC(=O)c4ccoc4)C3)nc(NCc3ccco3)c2cc1OC	82119061	HEBGIZDAEULXIU-MRXNPFEDSA-N	463.494	3.454	0	1	JGAF	
CCCCNC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)CNC(=O)OCc1ccccc1	82214011	XURLIMMHTOMVKR-DNQXCXABSA-N	497.592	3.024	0	1	JGAF	
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C(C)=O)cc1	95592072	SCJNQUFRUCWOQD-PAXLWEDBSA-N	464.570	3.118	0	1	JGAF	
Cc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)Nc2cccc(Cl)c2)[C@@H](CO)O1	95599335	APSVDPZHEKUSQF-XUVXKRRUSA-N	482.002	3.047	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)N(C)C[C@H]1C	95688411	NQRVDZOPZOORAV-YDIMBITNSA-N	453.583	3.304	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)CC1CC1	95701154	KQHBUOPQWHUOND-PNCHPQGNSA-N	476.639	3.281	0	1	JGAF	
Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4cn(C)cn4)C[C@H]23)cc1	95873994	MFVMDSUYWSTWQR-MZKUHISZSA-N	480.634	3.009	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1)N1CCCCC1	95884986	CGUGVMTWEUWYIJ-YIPNQBBMSA-N	479.621	3.261	0	1	JGAF	
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CCC(F)(F)F)O1)N1CCC(Cc2ccccc2)CC1	95886970	YGBVORFUQJJSMO-NAVOZUGXSA-N	498.586	3.420	0	1	JGAF	
CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1	98082527	DWUKWRHUPYORMU-UHFFFAOYSA-N	482.949	3.476	0	1	JGAF	
Cc1ncc(CNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)cn1	114869480	MZZSMGOVCAPEFV-UHFFFAOYSA-N	456.550	3.221	0	1	JGAF	
C[C@@H](CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O	118924802	MDFNVHMQCZHMCN-AZMRJHIISA-N	466.659	3.446	0	1	JGAF	
CNC(=O)COc1ccccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1	169695192	MMORPGLUHGAUGV-XZOQPEGZSA-N	489.528	3.355	0	1	JGAF	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1)[C@@H]1C=C[C@@H]31	253848702	BAGRNOLJNGNKJI-VXAMWORUSA-N	451.998	3.461	0	1	JGAF	
CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@@H](O)CN2CCN(C)CC2)[C@H]1c1ccccc1	299811678	PIUINYIQJYRZLE-CWDLOFLHSA-N	465.594	3.116	0	1	JGAF	
COCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)c(F)c3)CC2)nc1	473134065	BMBHPWJZVXSFEP-VQTJNVASSA-N	463.575	3.235	0	1	JGAF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)cc(F)c2[nH]1	586937049	PXSPCRRHXTVGMT-CQSZACIVSA-N	480.370	3.463	0	1	JGAF	
Cn1ccnc1SCC(=O)Nc1cc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)ccc1Cl	586963771	OXWULEAWRKYELS-UHFFFAOYSA-N	465.930	3.323	0	1	JGAF	
COC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587588705	RNUINZSOMGTODJ-HFZDXXHNSA-N	472.453	3.367	0	1	JGAF	
CN(C)C(=O)c1ccc2c(c1)[C@](C)([C@@H]1[C@H](OC(=O)c3ccccc3)C[C@H]3CC[C@H]1N3C)NCC2	962930511	LSSCRPTXJWDXRV-SWLGQZSYSA-N	461.606	3.458	0	1	JGAF	
CCn1cc(I)c([C@@]2(C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)n1	962970404	GVHDIOPPTMHIHQ-BZNIZROVSA-N	481.668	3.302	0	1	JGAF	
Cc1oc2nc(Br)nn2c1[C@]1(C)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963145082	MWKWWSJNIKIPBY-XTZNXHDOSA-N	498.359	3.360	0	1	JGAF	
COc1cc2c(cc1OC)[C@]1(CC(=O)C[C@H](C(=O)O)C1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963777828	QCRMVIDQESGRPZ-OQRWROFFSA-N	490.512	3.102	0	1	JGAF	
CCCC[C@H](NC(=O)C(=O)CCCCc1ccc2ccccc2c1)C(=O)NCC(=O)OCC	1772576011	MTDSEYQDTLDWGW-QFIPXVFZSA-N	454.567	3.476	0	1	JGAF	
O=C(NCc1ccc(S(=O)(=O)c2cncc(C(F)(F)F)c2)cn1)c1cc2ccncc2o1	1772581414	ZPIPRSGXAFONKA-UHFFFAOYSA-N	462.409	3.399	0	1	JGAF	
CC(C)(C(=O)N1CCCCC1)c1ccc2c(c1)nc1n2CCN[C@H]1Cc1ccc(C(=N)N)cc1	1772613940	LGVDAFBCFAMLNA-QFIPXVFZSA-N	458.610	3.497	0	1	JGAF	
COc1cc(NC(=O)N2CC(O)C2)ccc1Nc1ncc(Cl)c(=Nc2ccccc2NC(C)=O)[nH]1	1857562410	BOERGSBVLJHJFP-UHFFFAOYSA-N	497.943	3.215	0	1	JGAF	
Cn1nnc(-c2ccc3[nH]c4nc(Cc5ccccc5)nc(N5CCC(CO)CC5)c4c3c2)n1	1857564387	AFRUJBYKPWPPKR-UHFFFAOYSA-N	454.538	3.101	0	1	JGAF	
O=C(C=Cc1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)cc1)Nc1ccc(C2=NCCN2)cc1	1857592513	VOVSEXWVJWWZTO-UHFFFAOYSA-N	478.556	3.290	0	1	JGAF	
Oc1ncc(F)c(N(Cc2cccc(Cl)c2)C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)n1	1857639606	OIUXGWVSFPMGKS-JOCHJYFZSA-N	490.873	3.439	0	1	JGAF	
CC[C@H](CO)N=c1[nH]c(Oc2c(F)c(F)c(F)c(F)c2F)nc(=NCc2cccc(F)c2)[nH]1	1857765678	NIWUNXWSXNGWTI-LLVKDONJSA-N	473.377	3.137	0	1	JGAF	
CCC(CC)CN1CCC(n2nnnc2CCCOc2ccc3nc4[nH]c(=O)[nH]c4cc3c2)CC1	3809128	SWGURHZSYLUASQ-UHFFFAOYSA-N	478.601	3.476	0	1	JGAF	
CCC(=O)NC[C@@H](O)c1cc(Br)c(OCCCN(C)C)c(Br)c1	14594690	GKDADAZSDAVNDP-CQSZACIVSA-N	452.187	3.102	0	1	JGAF	biogenic
COc1cc([C@@H]2Oc3c(O)cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)cc3[C@H]2CO)ccc1O	14709112	SFNRHEPTJDJBPD-FATZIPQQSA-N	480.425	3.206	0	1	JGAF	endogenous,in-man
O=C(O)C[C@H](NC(=O)OCc1ccccc1)[C@H](O)COC(=O)c1c(Cl)cccc1Cl	26938050	JGXOSHOVVNTQPI-JKSUJKDBSA-N	456.278	3.281	0	1	JGAF	
COc1cc2c(c(OC)c1OC(=O)CN(C)C)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2	28339534	YAIQQNSPNATXDZ-SFHVURJKSA-N	486.590	3.043	0	1	JGAF	
C[C@](O)(CO)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1	40423816	WMJOBCUAFQWMLG-MHZLTWQESA-N	455.562	3.142	0	1	JGAF	
COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H]3C(=O)OCCCCN(C)C)cs2)c1	82085504	RFYIFSKQEFTWLP-FQEVSTJZSA-N	461.584	3.317	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1	82193859	GXMVNNBAGJHROS-SXNXBBQESA-N	471.598	3.265	0	1	JGAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCCSC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	82219715	RISZHXHHXSYMOR-FRBHRHKVSA-N	494.654	3.381	0	1	JGAF	
O=C(NCCCCc1nc2nc(N3CCC[C@@H](CO)C3)ccc2[nH]c1=O)OCc1ccccc1Cl	82231579	YFRGADORBRVJET-QGZVFWFLSA-N	499.999	3.429	0	1	JGAF	
CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C(C)C	82236793	ZOQRALXIWGCVAT-FCHUYYIVSA-N	493.048	3.012	0	1	JGAF	
OCCCCCCCCCCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1	95553685	VGMIDHGCFLZJGW-BDHVOXNPSA-N	461.665	3.367	0	1	JGAF	
CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3cccc(F)c3)O[C@H]1CO2	95889205	OSUAFHLYKYTXBE-WPYKKVEZSA-N	498.555	3.054	0	1	JGAF	
COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1	95891558	GYUGZRURJGTLND-HFSMHLIXSA-N	474.460	3.161	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3cccc(OC)c3)O[C@@H]1CO2	95891883	AXZNPEDMUPCRIF-UNWVZKJWSA-N	481.549	3.453	0	1	JGAF	
CCOc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3C)CC2)cc2c1O[C@@H](C)C(=O)N2	96274096	OHMYSVJORRMTHQ-SFHVURJKSA-N	478.593	3.328	0	1	JGAF	
COc1ccncc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1	100070047	KCWSSYYCEGZXTI-OYRHEFFESA-N	488.654	3.289	0	1	JGAF	
O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	100668171	KVSLNARMZXTZMW-PZBISTMVSA-N	485.572	3.194	0	1	JGAF	
Cn1cc(-c2cc3cnc(Nc4ccc(C(=O)N5CCS(=O)(=O)CC5)cc4Cl)cc3[nH]2)cn1	103250578	ZSOGRCABYJFSOS-UHFFFAOYSA-N	484.969	3.231	0	1	JGAF	
OC[C@H](O)CN1[C@H](CCc2ccc3c(c2)OCO3)CCC[C@@H]1CCc1ccc2c(c1)OCO2	103301430	ILCQDIPFHILGEL-BHIFYINESA-N	455.551	3.286	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(C[C@H]4CCN(c5ccc(C)cc5)C4)c3)nc2n(CCC)c1=O	115143535	UABYVGWTRBAIFV-IBGZPJMESA-N	475.597	3.405	0	1	JGAF	
COc1cc2ncnc(-n3nc(Nc4ccc(O[C@H]5CCCN(C)C5)cc4)nc3N)c2cc1OC	140330278	PCYJKTXTSLEFDF-KRWDZBQOSA-N	476.541	3.027	0	1	JGAF	
CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2ccncc12	148321128	LYNXOJOQDHSCCM-LPTQZCDUSA-N	468.916	3.337	0	1	JGAF	
CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H]1c1ccccc1OCC(N)=O	169695181	ANJIYUHEOKKGMR-FCHUYYIVSA-N	475.501	3.094	0	1	JGAF	
Cc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cc(-c3ncccn3)ccc2F)c1	222035042	QIKVTMHZHYXNDE-HXUWFJFHSA-N	458.497	3.256	0	1	JGAF	
COc1cc(C(=O)N2CC(OC)C2)ccc1Nc1ncc2ccnc(NCC(C)(C)OC)c2n1	223682544	DYMJWMGOGCSIJA-UHFFFAOYSA-N	466.542	3.085	0	1	JGAF	
O=C1CCCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)CO1	254102537	PCKCRQKLCCUJKB-FTJBHMTQSA-N	492.616	3.415	0	1	JGAF	
C[C@](O)(CO)[C@@H]1CC[C@H]2C(=O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5C[C@H](O)[C@]43C)[C@H]21	255282119	XWYZKKJZCDAJKC-UHEMTBOBSA-N	490.681	3.132	0	1	JGAF	
O=C(c1c(C(F)(F)F)[n+](=O)c2ccccc2n1O)N1CCN(c2ccc(Cl)cc2)CC1	377839270	FOYIQUGBALFASB-UHFFFAOYSA-N	453.828	3.428	0	1	JGAF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc3ncccc3c2[nH]1	586935850	JNQTWGILPXUHAE-SFHVURJKSA-N	478.983	3.219	0	1	JGAF	
Cc1cc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1F	586936399	MSWYJHBAUHKHJQ-HNNXBMFYSA-N	459.952	3.118	0	1	JGAF	
C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(S(N)(=O)=O)cc3[nH]2)C[C@H](C)O1	586970388	YYTJILKASXOQHS-KBPBESRZSA-N	484.607	3.059	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H]([C@@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12	587832446	JTZGPOQDWHWBBQ-PSCFYMSTSA-N	472.351	3.346	0	1	JGAF	
O=C(N[C@@H]1C[C@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c2cc3c(cc21)OCO3)C(F)(F)F	962761151	GPLWSWQLIVAHHB-STXHMFSFSA-N	486.368	3.428	0	1	JGAF	
CC(=O)N1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)CC1	1772605214	JZIOBTMEUDYXHS-HSZRJFAPSA-N	477.540	3.054	0	1	JGAF	
COc1cccc(N2CCN(CCCCCCN3C(=O)c4ccccc4S3(=O)=O)CC2)c1	1857556215	PBVURPVGJYNWJV-UHFFFAOYSA-N	457.596	3.222	0	1	JGAF	
C[C@@H]1C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)O[C@H](c2cc(O)cc(O)c2)[C@H](C)[C@@H]1Nc1ccccc1C(=O)O	2356714603	CWHSFNZCFPVDOB-ZXZBCQQCSA-N	485.533	3.349	0	1	JGAF	
CCOC(=O)[C@H]1C(C(=O)OC)=C(c2ccc(OC)cc2)c2ccccc2N1S(=O)(=O)C(F)(F)F	13814621	AGCSRGXHPNNDPT-LJQANCHMSA-N	499.463	3.271	0	3	JGAF	
CC(C)[C@@H](CO)N(Cc1cn(Cc2ccccc2)nn1)S(=O)(=O)c1ccccc1Br	96019383	TXGXJEFRRCGCSU-HXUWFJFHSA-N	493.427	3.297	0	3	JGAF	
Cc1ccc(S(=O)(=O)N2CCN3C(=O)c4cc(-c5ccccc5F)ccc4NC(=O)[C@@H]3C2)cc1	4222700	QVYCPHPWAILZEQ-QHCPKHFHSA-N	479.533	3.269	0	1	JGAF	biogenic
CCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	4500298	OFTRBWSDLVEYQZ-PKTZIBPZSA-N	467.566	3.015	0	1	JGAF	
CCc1nc2nc(CSc3nnc(NC(=O)COc4ccc(C)c(C)c4)s3)cc(O)n2n1	21093355	JSOQADQHEQCKJB-UHFFFAOYSA-N	471.568	3.170	0	1	JGAF	
O=C(Nc1cccc(-c2cc(N3CCOCC3)nc(-c3cccc(O)c3)n2)c1)[C@@H]1CCCNC1	35821019	VUGQZQYFAVOUCL-HXUWFJFHSA-N	459.550	3.291	0	1	JGAF	
O[C@@](Cc1cn(Cc2ccccc2Br)nn1)(Cn1cncn1)c1ccc(F)cc1F	84618606	UAZZJKGANHWBQN-FQEVSTJZSA-N	475.297	3.089	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cncnc1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95681115	YKGKFPNMNDSRJA-YDIMBITNSA-N	483.613	3.221	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@@H](C)N(C)C[C@@H]1C	95688148	GQIOCIZGVGBONP-YCRNBWNJSA-N	489.638	3.232	0	1	JGAF	
COc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN[C@@H](C)CO2	95691403	DUFFUDYVDPDMOF-DGGJZMOXSA-N	470.570	3.433	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)Cc1cncnc1	95708899	VIMIYJGUBFVQOZ-NORWHOJPSA-N	487.604	3.394	0	1	JGAF	
COC(=O)c1ccc(CN2CC(=O)N3[C@H](C2)[C@@H](c2ccc(-c4ccccc4F)cc2)[C@@H]3CO)cc1	95798077	WMHJETGCEBHJCT-CMTIAEDTSA-N	474.532	3.450	0	1	JGAF	
Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H]3[C@H](CN3Cc3cc(-c4ccccc4)on3)O2)cc1	95798430	HEANJGJHUZJNCL-SFLYRZDNSA-N	453.564	3.360	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C)CC31CCN(S(=O)(=O)c2cccc(F)c2)CC1	95864682	LTVLHXCRMALQHJ-NRFANRHFSA-N	473.570	3.017	0	1	JGAF	
CCC(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NCc3ccc(Oc4ccccc4)cc3)CC[C@@H]21	95886927	KQYBQJLCTNVZAB-ZBCONREDSA-N	482.577	3.031	0	1	JGAF	
O=C(CCN1CCCC1)NC1=C[C@@H]2C(=O)c3cc(NC(=O)CCN4CCCC4)ccc3N=C2C=C1	96315949	RYEXMQGDCPDYGW-NRFANRHFSA-N	475.593	3.052	0	1	JGAF	
CCOC(=O)N1CCC(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3ccc(C(C)C)cc3)[C@@H]4C2=O)CC1	101411426	QSOIAUVXBABMLN-BILGYAHESA-N	467.566	3.151	0	1	JGAF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CCF)CC4)cn3)nc2n1C1CCCC1	113530503	CLIQXKGGFSZHEF-UHFFFAOYSA-N	480.592	3.478	0	1	JGAF	
Cn1ncc2c1[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)[C@@H]1[C@@H]3C[C@@H]4C[C@]1(C2)C[C@@]4(C)O3	169291225	YQFJLFIRBMHTJS-MGRYLCTRSA-N	481.549	3.336	0	1	JGAF	
NS(=O)(=O)c1ccc(-n2nc(C(=O)Nc3nc4ccccc4s3)nc2-c2ccccc2)cc1	169353210	XEBDHFCBWVTPBC-UHFFFAOYSA-N	476.543	3.444	0	1	JGAF	
COc1ccc(CC[C@]2(C3CCCC3)CC(=O)[C@@H](Sc3nnnn3C)C(=O)O2)cc1Cl	169719623	IGUUNGRBJZTGJP-WIYYLYMNSA-N	464.975	3.411	0	1	JGAF	
COC[C@H](C)Nc1ncc2ccc(C(=O)N[C@@H](c3ccc(OC)c(F)c3)c3cnn(C)c3)cc2n1	205050477	SDQXEJRRVDXOKT-WNSKOXEYSA-N	478.528	3.477	0	1	JGAF	
C[C@H](CO)CCC[C@@H](C)[C@H]1C[C@H](O)[C@@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	255256806	OVRQFVWSTBRXSY-MUXRKXTPSA-N	452.676	3.498	0	1	JGAF	
COc1cc(Cl)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H](C)CO)cc1OC	299885911	WHHHWRKLFRHXRJ-VPWXQRGCSA-N	483.005	3.034	0	1	JGAF	
CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC(=O)c2cc(C)cc(N)c2O1	587408519	HCZGBOJOBCFOCF-DEOSSOPVSA-N	472.563	3.176	0	1	JGAF	
COC(=O)C1=NN(c2ccc(OC)cc2)C(=O)C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	587765363	CFVADFIHSJPFJN-AMXDTQDGSA-N	490.329	3.292	0	1	JGAF	
COC(=O)C[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21	962625164	BCJIWJOWBUNFND-RRWZXMNXSA-N	483.565	3.101	0	1	JGAF	
C[C@@]1(c2cccc(S(=O)(=O)NCCC(=O)O)c2)c2ccsc2CCN1Cc1ccco1	962701234	CBODGGULPWRVLF-JOCHJYFZSA-N	460.577	3.416	0	1	JGAF	
C[C@@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccc(Br)cc2)no1	1772597523	QJFYKXSETKYZJA-GYSYKLTISA-N	475.303	3.168	0	1	JGAF	
CN1CCC(n2c(I)c(Cl)c3c(Cl)cc(C(N)=O)nc32)CC1	1772611502	AHEMFHZQUVEVBH-UHFFFAOYSA-N	453.111	3.313	0	1	JGAF	
CN[C@H](C)C(=O)Nc1cc(-c2cccc3nc(C)c(C)n23)cc(NC(=O)c2cc3c(cn2)COC3)n1	1772618843	GTPMMBWSPNDKSG-OAHLLOKOSA-N	485.548	3.237	0	1	JGAF	
COc1ccc(Cc2nc(=O)c3c(C)nc([C@@H](CC[C@@H](O)c4ccccc4)[C@@H](C)O)n3[nH]2)cc1O	1772653546	BWJJVVGIPCKJAC-LSTHTHJFSA-N	478.549	3.009	0	1	JGAF	
CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21	1857582386	KHVVJKLNKLQLJZ-SFHVURJKSA-N	481.350	3.116	0	1	JGAF	
Cc1cccc(N2CCN(C(=O)c3nn(C)c4c3CS(=O)(=O)c3ccccc3-4)C[C@@H]2C)c1	8588293	RREQQVXYJJFMJG-KRWDZBQOSA-N	450.564	3.034	0	3	JGAF	
CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O	102642566	LFCARCXHJMRREQ-TZKYFUQOSA-N	462.546	3.436	0	3	JGAF	
O=C(NCCN1CCOCC1)c1ccc2c(c1)[C@H](NC[C@@H]1CCCO1)CC1(CCCCC1)O2	777062	SBPNMHTVQSAAIA-JTHBVZDNSA-N	457.615	3.044	0	1	JGAF	
COC(=O)c1sc(N2C(=O)C(=O)[C@H](C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccco2)nc1C	1867032	WFMFIQIRIFFITB-IRXDYDNUSA-N	468.487	3.304	0	1	JGAF	
COc1cc(NC(=O)COc2ccc(Cl)cc2)c(Cl)cc1C(=O)N1CCN(C)CC1	26007639	XLSMBYKTUQZPSS-UHFFFAOYSA-N	452.338	3.407	0	1	JGAF	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)c(C)c1	27632385	PWCYXMRNEZRYAL-UHFFFAOYSA-N	457.596	3.179	0	1	JGAF	
CN1CCC(NC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1	27998360	FOQJAZUXBJJJLX-DEOSSOPVSA-N	454.018	3.344	0	1	JGAF	
N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)CCNc2ccccc2)cc1	28096440	KOFMAOAEVYYMTL-UHFFFAOYSA-N	497.665	3.421	0	1	JGAF	
COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3ccc5c(c3)OCCO5)C4)c2c1	28817426	PIWVKKOYALRJEO-GOSISDBHSA-N	456.502	3.488	0	1	JGAF	
O=C1N[C@@H](COCc2ccccc2)C(=O)N2[C@@H]1Cc1c([nH]c3ccccc13)[C@H]2c1ccc2c(c1)OCO2	38473841	XMAJHJCAKAYJFE-QHWMMSMNSA-N	495.535	3.455	0	1	JGAF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)nc5)C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	40565499	WLKXGGQINZZHQK-GANJCFIZSA-N	495.595	3.098	0	1	JGAF	
O=C([C@@H]1CCCN1C(=O)CCCn1c(=O)c(-c2ccccc2)nc2ccccc21)N1CCCC1	40860460	OEVPYVQXCBNLMU-QHCPKHFHSA-N	458.562	3.457	0	1	JGAF	
C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](C[C@@H]2O)C3(C)C)CCN1c1ccc(C(F)(F)F)cn1	40934564	ZNGVTBVYSZJBBY-NVALYEJGSA-N	461.550	3.128	0	1	JGAF	
CC(=O)c1c(Cl)c(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n1C	53244056	QNOSXWRXEWRKNE-UHFFFAOYSA-N	495.676	3.022	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CC1)CC31CCN(C(=O)c2ccncc2)CC1	95666594	YXEYSIKIEMWHPF-QHCPKHFHSA-N	488.588	3.042	0	1	JGAF	
COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCNC(=O)Nc3cc(F)ccc3F)O[C@@H]2CO)cc1	95678318	CXRYDROHJOKZNG-HFSMHLIXSA-N	478.496	3.215	0	1	JGAF	
C[C@H]1C[C@]2(O)C(=O)[C@@]3(C)[C@H](O)[C@@H]4[C@H](CC[C@@]3(C)[C@H](O)[C@H]2[C@H]1OC(=O)/C=C/c1ccccc1)C4(C)C	96901661	MUWUPVKLPASBSZ-AWZHKKSRSA-N	482.617	3.382	0	1	JGAF	
COC(=O)C(=O)[C@@H](C(=O)C(=O)Nc1ccc(Cl)cc1Cl)c1nc2ccc(Cl)cc2nc1O	102966859	VSINSEPBSFJUSH-CQSZACIVSA-N	496.690	3.329	0	1	JGAF	
CCc1cc(-c2noc(-c3cc(C)c(C4CCCC4)cn3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO	103244058	LFPITEQPTOJOTG-NRFANRHFSA-N	494.592	3.484	0	1	JGAF	
COC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@@H](c4ncc(-c5ccn(C)c(=O)c5)cn4)C1)[C@@H](C3)C2	147578472	UHDSCLOMXJMJPL-DUYXCTNXSA-N	492.576	3.136	0	1	JGAF	
O=C(N[C@@H](c1ccc(Cl)c(F)c1)c1nnco1)N1CCc2cnc(NC3CCOCC3)nc2C1	202116581	QKCQGYTXJABCGH-IBGZPJMESA-N	487.923	3.100	0	1	JGAF	
Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H]4CCN(S(C)(=O)=O)c5ccccc54)ncc23)ccn1	219748926	MVSPSDPVZZJZOW-GOSISDBHSA-N	477.550	3.361	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCOC(C)(C)C4)ncc3F)C2)cc1	261139388	MTUWSBYSJJSGQU-OXJNMPFZSA-N	457.550	3.086	0	1	JGAF	
CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1	587050687	ZTJZURPOXLAMOG-UHFFFAOYSA-N	469.973	3.228	0	1	JGAF	
CCOC(=O)c1cnn(-c2ccc(-c3nc4c(O)nc(S)nc4[nH]3)cc2)c1C(F)(F)F	587115336	UHYBQBASJYCLRY-UHFFFAOYSA-N	450.402	3.395	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2sc(Cl)cc2S(=O)(=O)N(C)[C@@H]1C(=O)OC	587494738	YINDRKNULNLILO-YLJYHZDGSA-N	485.967	3.096	0	1	JGAF	
Cc1ccc([C@@]2(c3cncn3C)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cn1	963151547	SZQIMDCRXYKMHH-OPAMFIHVSA-N	455.540	3.118	0	1	JGAF	
CO[C@@H](CN1[C@H]2CC[C@H]1CC1(CCN(C3=C(C)C(=O)OC3)C1=O)C2)c1ccc2c(c1C)COC2=O	1772576359	PCOXOYROLNREJL-BSRJHKFKSA-N	480.561	3.029	0	1	JGAF	
Cc1nc2c(OCc3ccccc3F)cccn2c1C(=O)N[C@@](C)(CO)c1ccc(CO)cc1	1772604656	OLZCBJZFZRXRNI-SANMLTNESA-N	463.509	3.491	0	1	JGAF	
C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3-c3nn[nH]n3)cn2)[C@H]2[C@@H](C)OC(=O)[C@]2(N)CC1(F)F	1772641488	LORPBLJTASNMSI-FETXAWESSA-N	466.492	3.492	0	1	JGAF	
O=C(O)c1cnc(-c2ccc(OCc3ccc(Br)cc3)c(-n3ccnn3)c2)nc1O	1857551700	SZXWJWHUBJJRJN-UHFFFAOYSA-N	468.267	3.470	0	1	JGAF	
CC1=CCC[C@H](C)[C@H](O)C(C)=C[C@H](C)[C@H](O)[C@H](O)C[C@@H](C)[C@@H](O)c2cc(O)cc(c2)NC1=O	2356688471	BCRHWPOSFBJLLY-KAOOLZMLSA-N	461.599	3.432	0	1	JGAF	
CC(=O)O[C@@H]1CC[C@](C)(O)[C@H]2O[C@@H](C[C@]1(C)O)[C@@H](C(C)C)[C@H]2OC(=O)C=Cc1ccccc1	2356873893	YJYNHMDZMPPIJI-GXGRXNDDSA-N	460.567	3.269	0	1	JGAF	
CCOc1c(OC)cccc1[C@H]1CN2C(=O)CN(CCOC)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21	2128450	HYYYVYGPHMSIBG-XHCCPWGMSA-N	477.561	3.253	0	1	JGAF	biogenic
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCc3cccs3)c21	2601847	QHHZSGLHRGZDLN-UHFFFAOYSA-N	485.425	3.290	0	1	JGAF	
NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1c(F)ccc(F)c1F	3937787	IUUUCMFTTBSFIT-UHFFFAOYSA-N	458.444	3.185	0	1	JGAF	
CN(CCO)CCCCOc1ccc2c(c1)C(=O)c1cc(OCCCCN(C)CCO)ccc1-2	4258155	HGLLGBIOOYXTHV-UHFFFAOYSA-N	470.610	3.064	0	1	JGAF	
N=C(N)c1ccc(CNC(=O)Cc2c(F)ccc(NS(=O)(=O)Cc3ccccc3)c2F)cc1	13527400	DLWCGMXCEMSQPE-UHFFFAOYSA-N	472.517	3.050	0	1	JGAF	
COc1cc([C@H]2Oc3cc4oc(-c5ccc(O)cc5)cc(=O)c4c(O)c3O[C@@H]2CO)ccc1O	14693290	OYFVDHDIURCUPX-ZJSXRUAMSA-N	464.426	3.459	0	1	JGAF	biogenic
CCOCCC[C@@H](CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O	26571145	OZUJBTSZPLKRCK-FQEVSTJZSA-N	453.539	3.208	0	1	JGAF	
O=C([C@H]1CCCN(Cc2ccc(CN3CCC[C@H](C(=O)N4CCCC4)C3)cc2)C1)N1CCCC1	34074717	NZLWSJIQURXAMP-UIOOFZCWSA-N	466.670	3.355	0	1	JGAF	
CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2cccc3c2OCO3)n2nccc2N1	40879726	BOJUKCSXAPZPAY-HSZRJFAPSA-N	461.497	3.389	0	1	JGAF	
CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cc(F)ccc2OC)c1	49051295	BWVNEUKPDZHUIO-UHFFFAOYSA-N	479.478	3.278	0	1	JGAF	
Cc1ccccc1Cn1cc(CN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)nn1	64251955	BARKVWSZTDUPTF-RUZDIDTESA-N	479.535	3.057	0	1	JGAF	
COc1cccc(CCNc2nc(N[C@@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)c1	82130456	LSWMIQPJSJWZEN-LJQANCHMSA-N	465.554	3.391	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1cccnc1)[C@@H](C)CO2	95688887	LTXUUMGQLHONAZ-YDIMBITNSA-N	468.598	3.436	0	1	JGAF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95710090	JFHVJEMAJAKKSY-JKSBSHDWSA-N	478.586	3.130	0	1	JGAF	
CCCC(=O)N1CC2(C1)CN(C(=O)c1ccc(F)cc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12	95867517	VYVXGZYSBGMWAY-NRFANRHFSA-N	465.525	3.385	0	1	JGAF	
O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2CCC(F)(F)F)N1CCCCC1	95879926	FQIGOISLCJWFBG-LGKPFJOYSA-N	489.538	3.444	0	1	JGAF	
CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(F)cc3)CCC1)N(N)CC2	114980318	XTDZVWGLXYIWLK-QHCPKHFHSA-N	461.603	3.429	0	1	JGAF	
COC(=O)C[C@H]1C(C)(C)[C@@H]2O[C@@]34C[C@@H]2C(=O)[C@]1(C)[C@H]3CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@]14O	139194481	OQQDWKJSAQRSAX-ZEZOGHRQSA-N	486.561	3.367	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)[C@@H](O)c1ccc(Cl)cc1	169360823	BSAMHYVTBLABFF-FUKQBSRTSA-N	470.953	3.280	0	1	JGAF	
C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C\CC/C=C\C=C\[C@@H]1C	195269668	OYOKHBHOTQDIPM-AJVPDWNFSA-N	457.567	3.342	0	1	JGAF	
N[C@H]1CCCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2F)C1	200661094	BPEKZRXHJUFHAM-JSGCOSHPSA-N	452.939	3.223	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O	299883701	RUWJPSRMKQLVJO-ZHHKINOHSA-N	475.655	3.403	0	1	JGAF	
COc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)c1	473170119	QBKQOZLUYDVLES-UHFFFAOYSA-N	455.518	3.419	0	1	JGAF	
CN(Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1)S(=O)(=O)c1ccc(Cl)cc1	586928999	OMKLIDGSGQAMJO-UHFFFAOYSA-N	458.721	3.498	0	1	JGAF	
COc1cc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1Cl	586936828	ODTMDLLTOQPTAI-AWEZNQCLSA-N	492.406	3.333	0	1	JGAF	
O=S(=O)(c1cc(-c2nc3c(O)nc(S)nc3[nH]2)ccc1Cl)N1CCc2ccccc21	586956261	CCZPWKZNJMFMNQ-UHFFFAOYSA-N	459.940	3.419	0	1	JGAF	
Cc1nc2cccc3c2c(c1CCCN1C(=O)[C@H]2[C@@H](N=CN2C)N(C)C1=O)-c1ccccc1C3=O	587106919	OVTMMDMZJULFMC-NOZRDPDXSA-N	467.529	3.250	0	1	JGAF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5nnn(C)c5C(F)F)[nH]c4c3)cc2)CC1	587129246	VAKUTPUTAARNAD-UHFFFAOYSA-N	480.523	3.296	0	1	JGAF	
CC(C)CN1C(=O)C(=O)N[C@@H]2C[C@H](c3noc(-c4cccc(NC(=O)c5ccco5)c4)n3)CC[C@H]21	618016497	PQQUCMPRQZUBQJ-ATZDWAIDSA-N	477.521	3.201	0	1	JGAF	
COc1ccc(-c2nnc(C3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)o2)cc1	653764463	PXTDYZSTXCLAOP-RUZDIDTESA-N	496.518	3.382	0	1	JGAF	
O=C1C[C@]2(N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2c(c3cccc4c3n(c2=O)CCC4)O1	962974600	KSXTXFSANWLZAH-IZHWHUGBSA-N	486.858	3.031	0	1	JGAF	
COc1cc(Oc2ccc([C@H](C)N(C)c3ncc4c(=N)[nH]c(=N)nc-4[nH]3)cc2)cc(OC)c1OC	1857587842	VKAPFJKTGJAYFC-ZDUSSCGKSA-N	477.525	3.212	0	1	JGAF	
NC(=O)c1cccc2c(=NCc3c(F)cccc3C(F)(F)F)[nH]c(N3CCc4c[nH]nc4C3)nc12	1857641625	QGQCWYPCDVNJLU-UHFFFAOYSA-N	485.445	3.206	0	1	JGAF	
OC[C@H]1[C@H](Cc2ccnc(-c3cccnc3)n2)[C@@H](NCc2ccc(C(F)(F)F)cc2)C[C@H]1O	2356289364	USWHGQUOEUFKSK-MYGLTJDJSA-N	458.484	3.248	0	1	JGAF	
COc1ccccc1N1CCN(C[C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)c2ccc(N(C)C)cc2)CC1	2356318332	HBGRDIRAVQKITK-GSLIJJQTSA-N	491.680	3.024	0	1	JGAF	
CC[C@H](CC[C@H](O)C=C[C@H]1[C@H](CC=CCCCC(=O)OC)[C@H](O)C[C@H]1OC(C)=O)OC(C)=O	2356329400	DILYBEDJTMAIIY-JGQJCFNXSA-N	468.587	3.244	0	1	JGAF	
COc1ccc([C@@H]2[C@@H](C(=O)NCc3cccnc3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1	8671987	YPIGRKWSIVWLDO-BJKOFHAPSA-N	461.518	3.334	0	3	JGAF	
COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccccc1OS(=O)(=O)c1ccc(C)cc1	59722007	AIGBXSUULPYTPZ-YKWDRNOUSA-N	459.564	3.040	0	3	JGAF	
COc1cccc(CNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)c1OC	788428	DKUVSIZRZJDLIB-SFTDATJTSA-N	464.518	3.413	0	1	JGAF	
CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)C1(c2ccccc2)CC1)C(C)C	13488650	RYVUQTWYUUFQLL-RJGXRXQPSA-N	472.626	3.238	0	1	JGAF	
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(C)C3=C(C[C@H]2O)[C@@H]2C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]5(C)[C@H]2CC3)C1	28644688	ZZCMFFGGLCGPHY-RODDKVAYSA-N	468.590	3.416	0	1	JGAF	
COC(=O)[C@H]1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1	28826181	MCBROZCJNODHBG-RYQLBKOJSA-N	499.976	3.032	0	1	JGAF	
Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCCC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1	28892681	ODDQJXJHWIBVKQ-JOCHJYFZSA-N	486.528	3.147	0	1	JGAF	
CCCOc1ccc(-c2ccc(OC[C@@H](CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1	29334703	DDXMPPFUPDTKNK-LJQANCHMSA-N	455.511	3.068	0	1	JGAF	
CCO[C@@H](C1=C[C@H]2C(c3ccc(OC)cc3)=NN(c3ccccc3)[C@@H]2N=C1)[C@H](OC)[C@@H](O)COC	40394421	FYNYBKRHJQNNEN-SZSGBHFGSA-N	479.577	3.300	0	1	JGAF	
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)CC[C@@H](N[C@@H]2CCOC[C@H]2F)C1	66139840	PRUKKTLZRBLYOU-KSNCWDBZSA-N	453.599	3.118	0	1	JGAF	
CC(=O)Nc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2-c2ccc(Cl)c(Cl)c2)cc1	72171872	UTCHMTWNQVQWEC-UHFFFAOYSA-N	458.305	3.355	0	1	JGAF	
COc1cc2nc(NCCc3cccc(OC)c3OC)nc(N[C@@H]3CCCCNC3=O)c2cc1OC	82130274	JUWKQIRPRVXNQZ-GOSISDBHSA-N	495.580	3.399	0	1	JGAF	
COCCNC(=O)c1cnc(NCCc2ccccc2OC)nc1-c1cc(OC)c(OC)c(OC)c1	82144919	TVLHBQNSAJPYBC-UHFFFAOYSA-N	496.564	3.209	0	1	JGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@@H](C)CC	82237044	BBBOAGBMCGECFL-WTOYTKOKSA-N	493.048	3.156	0	1	JGAF	
Cc1c(Oc2ccc(-n3cnnn3)cc2)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C	95594121	XJVIXQWGMYJCSJ-UHFFFAOYSA-N	476.541	3.282	0	1	JGAF	
COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNC(=O)Nc3cc(F)ccc3F)O[C@H]2CO)cc1	95678328	CXRYDROHJOKZNG-QFUCXCTJSA-N	478.496	3.215	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C	95679595	QLLXIIGSIJZOMW-YZZKKUAISA-N	488.629	3.349	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@@H](C)N(C)C[C@@H]1C	95687463	KCDFBMJFIMZSPM-PDSXEYIOSA-N	473.574	3.371	0	1	JGAF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(C3=CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95701066	WJZPDOIMHJNCKS-NPPFBWRTSA-N	458.603	3.311	0	1	JGAF	
CCCNC(=O)[C@H]1[C@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1ccccc1	95879339	XXOPAQQFRDUIOP-BFAPKTTFSA-N	497.595	3.349	0	1	JGAF	
CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]2N1Cc1cc(F)ccc1F	95879471	JQIYBOTTXLMBGG-KZKYLIHBSA-N	497.517	3.233	0	1	JGAF	
O=C(O)CCc1ccccc1C[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1c1nc(C(=O)NCCCCCO)co1	100756788	APMBRCHHELJNLE-LCKKVJLRSA-N	456.539	3.088	0	1	JGAF	
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@H](c3ccncc3O)CC2)C1	143812318	OWGBFYYPIAIMDH-RHDGDCLCSA-N	476.499	3.063	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)c1ccccc1	145107256	HZMOZYKHYCWNAX-DQLWACAZSA-N	492.526	3.452	0	1	JGAF	
CN(C(=O)c1cncs1)[C@H]1CCCN(c2nc(Cl)nc3cc(N4CCOCC4)ccc23)C1	146707515	JUYMZRJJGJFPJP-INIZCTEOSA-N	473.002	3.317	0	1	JGAF	
COc1cc(I)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1	146897909	DNNQPECTYYGIPO-UHFFFAOYSA-N	451.220	3.158	0	1	JGAF	
COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(C(C)(C)CN(C)C)cc2)CC3)cc1	147151764	FNSLVMWXSWYZKF-UHFFFAOYSA-N	496.633	3.327	0	1	JGAF	
CCOC(=O)[C@]1(CC)N[C@@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	169295620	YSWQHCQXQIVKLU-IQXSCUCBSA-N	494.544	3.068	0	1	JGAF	
CCNC(=O)Nc1nc2cc(-c3ccc(OCCN(C)C)nc3)c(OC[C@H]3CCOC3)nc2s1	169340136	CVVCAVDFCYVKTH-HNNXBMFYSA-N	486.598	3.250	0	1	JGAF	
Cc1cc(CN2CCC[C@@H](O)C2)ccc1C(=O)Cn1ncc(OCc2ccc(Cl)cn2)cc1=O	169711462	OUHOHCRWADGNFC-OAQYLSRUSA-N	482.968	3.019	0	1	JGAF	
COC1CCC2(CC1)Cc1ccc(-c3cncc(F)c3)cc1[C@]21N=C(N)N(C[C@H]2CCO2)C1=O	201227616	IKBUZKRFZFXQIF-AXOKKOEUSA-N	464.541	3.160	0	1	JGAF	
CN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-n5cccn5)nc4)cccc3c2F)CS1(=O)=O	219647713	PBCAUPSSKDKQBE-NRFANRHFSA-N	470.555	3.093	0	1	JGAF	
O=C(NC1=N[C@@H]2CCc3cc(O)ccc3[C@H]2C1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1	253699219	HVTBHVAKSYJRJK-MCJPXMOYSA-N	481.618	3.494	0	1	JGAF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)[C@H](C)O)cc1	586939295	SWSQRCQFBUINHZ-VFZGTOFNSA-N	480.415	3.021	0	1	JGAF	
O=C(O)CNS(=O)(=O)c1cccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1	586993972	NDZWCZXEOKTMRL-UHFFFAOYSA-N	460.467	3.182	0	1	JGAF	
Cn1nnc(-c2nc3c(N)nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc3[nH]2)c1C(F)F	587128419	MBTROBGPIQCEAJ-UHFFFAOYSA-N	491.441	3.267	0	1	JGAF	
COC(=O)[C@@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2	587395154	KOXWOEOKILVPMR-JWQCQUIFSA-N	474.554	3.451	0	1	JGAF	
COc1ccc(N2N=C(C(=O)O)[C@@]3(CC2=O)N[C@@H](C)Cc2ccc(F)c(Br)c23)cc1	587767785	JMIZXZNJXINUIF-MQJDWESPSA-N	476.302	3.204	0	1	JGAF	
COc1ccc(Cl)c2c1CCN[C@H]2c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1N1CCCCC1	963269320	IGZGBLKVACHGKH-ZHRRBRCNSA-N	479.046	3.439	0	1	JGAF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]1(CCCCC(=O)O)C1CCC1	963685294	GWOSGXBRPUPUJQ-QONNDPFASA-N	494.588	3.441	0	1	JGAF	
CCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)cc3)cn2CCN2CCOCC2)CC1	1772581533	MPPKATJFMYTBKY-UHFFFAOYSA-N	479.604	3.340	0	1	JGAF	
O=C(CCc1ccc(-c2cccnc2)cc1)NCCNS(=O)(=O)c1cccc2cnccc12	1857551973	GDVCEYJQDDFHPE-UHFFFAOYSA-N	460.559	3.324	0	1	JGAF	
COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@H](CCCO)CC[C@@H](C)O)OC(C)=O)ccc1O	2356367703	CGJJKYQBYVLBKI-SUIZVZERSA-N	454.560	3.137	0	1	JGAF	
COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(OC)c1O[C@H](CO)[C@@H](O)c1ccc(O)cc1	2356597870	WXOXDRLPHGCVED-CYSDGLOUSA-N	498.484	3.000	0	1	JGAF	
Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2ccccc21	2356605274	ZVRLAQDESWMCED-KAGYGMCKSA-N	490.604	3.422	0	1	JGAF	
O=C(CC[C@H](NS(=O)(=O)c1ccc2oc3ccccc3c2c1)C(=O)O)NCCc1ccccc1	3985997	HDHGKKSSTJLVPS-NRFANRHFSA-N	480.542	3.457	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1cc2ccccc2[nH]1	13681382	ZEEBNGDATDEKFQ-IMSXRSKXSA-N	473.529	3.257	0	1	JGAF	
CS(=O)(=O)c1ccccc1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	29567224	XLOFLQYWPGWPCJ-LADVCJOISA-N	493.625	3.017	0	1	JGAF	
C/C(=C\[C@@H](C)[C@H](O)C/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1	40846773	NKOMVWCAYLBKSB-OZVMNBIKSA-N	477.598	3.086	0	1	JGAF	
Nc1ccc2c(Nc3ccc(C4=NCCN4)cc3)nnc(Nc3ccc(C4=NCCN4)cc3)c2c1	62242143	YJSSVFSKYRZHON-UHFFFAOYSA-N	463.549	3.399	0	1	JGAF	
CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CC[C@@H](N(C)C)C3)cc2c1=O	64373232	PQVGMPPZJAKOKA-LJQANCHMSA-N	455.990	3.086	0	1	JGAF	
CS(=O)(=O)c1ccc(-n2ncc3c(OC4CCN(C(=O)OC5CCCC5)CC4)ncnc32)cc1	71317121	DHRDKLVPQRXOQS-UHFFFAOYSA-N	485.566	3.141	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1	82198635	DVKVJGKTWFOAHG-UDIDDNNKSA-N	492.657	3.336	0	1	JGAF	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)Nc3ccc(Cl)cc3)O[C@@H]2CO)cc1	95664785	GMTJVRYCDPGUFT-HLAWJBBLSA-N	482.002	3.047	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)N(C(C)=O)C[C@H](C)[C@@H](OC)CN(C)C3=O)c1	95687248	XDWOCQWPOHNHHX-RPPIVITFSA-N	497.592	3.300	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CCC(F)(F)F)[C@H](C)CO2	95687326	AKBYTIUDSKOAFY-RZQQEMMASA-N	489.535	3.030	0	1	JGAF	
CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1	95886597	TYKLKFXPLGHACD-RGCFKVTRSA-N	474.385	3.051	0	1	JGAF	
O=C(O)CNS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1	96284925	QXELZFZRJLTGNV-UHFFFAOYSA-N	479.146	3.154	0	1	JGAF	
COc1ccncc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1	100070043	KCWSSYYCEGZXTI-MEMLXQNLSA-N	488.654	3.289	0	1	JGAF	
CCn1cc(-c2cccc(-c3cnc(N)c(C(=O)NC4[C@H]5CC6C[C@H]4CC(O)(C6)C5)n3)c2)cn1	101503417	QSRWJNLAANDJCZ-NPEWQSAKSA-N	458.566	3.279	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)[C@@H]1C(=O)OCC(=O)N1CCCC[C@@H]1CC	102680535	NEYCXMCONNGZAL-SZCGBLQJSA-N	450.532	3.055	0	1	JGAF	
COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCCN1CCN(C)CC1	104199981	ZHZIKSKWMQJXTH-UPVQGACJSA-N	471.001	3.194	0	1	JGAF	
CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2OC)N(C(=O)c2cc(OC)ccc2OC)C1	104529088	IQPRPCPEZVENLK-RBBKRZOGSA-N	470.566	3.429	0	1	JGAF	
C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	137547700	LOHYQIICSUGJLE-ULEKDTFZSA-N	452.676	3.353	0	1	JGAF	
CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1cccc(OC(F)(F)C(F)F)c1	169303731	DSQYEZBBAZDPKZ-AXHMDWHKSA-N	464.408	3.089	0	1	JGAF	
CN=[S@](C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc1OC	169684887	IFRYUGXGLYZVSY-SRZUTIMKSA-N	458.382	3.259	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3cc(F)ccc3F)sc2N)c1N1CC[C@@H](N)CC(F)(F)C1	169699343	CRLSMDBUURIWOM-LLVKDONJSA-N	483.495	3.219	0	1	JGAF	
CN1CCC(NC(=O)c2cccc(Nc3nccc(-c4cnc(N[C@@H]5CCOC5)c(C#N)c4)n3)c2)CC1	223220956	SQURNKJBSWWGPR-HSZRJFAPSA-N	498.591	3.179	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCO[C@H](C(F)(F)F)C4)ncc3F)C2)cc1	261126376	KGQOTLNBWGOYAD-QMIHWGKISA-N	497.493	3.238	0	1	JGAF	
COc1ccccc1NS(=O)(=O)c1ccc2nc(CNC(=O)[C@@H](C)Oc3ccccc3)[nH]c2c1	587225775	TVFYAESKGWGMHF-MRXNPFEDSA-N	480.546	3.456	0	1	JGAF	
Cc1cccc([C@]2(c3ccc(Cl)cc3Cl)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)n1	963216072	OJHZIZTUOSSPIR-AXHZCLLHSA-N	482.371	3.470	0	1	JGAF	
O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)cc12	1857552959	ZRIRLWBZGKNIFV-UHFFFAOYSA-N	492.479	3.126	0	1	JGAF	
C[C@@H](Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O)c1cnc[nH]c1=N	1857558740	VFIAODXYVWYJJZ-YKGAUYNISA-N	469.292	3.302	0	1	JGAF	
Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4cncnc4)c3)sc2n1	1857586454	WKAIUDKHALNUBL-UHFFFAOYSA-N	473.606	3.026	0	1	JGAF	
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccc(O)cc4oc3=O)cc2)c1C	1857635307	GEMHAJRXVSRXSC-UHFFFAOYSA-N	455.448	3.157	0	1	JGAF	
CC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3ccccc3F)CC1)C(=O)C(C)(C)O2	4092993	FQEZYPYHZWEJJP-UHFFFAOYSA-N	496.583	3.207	0	3	JGAF	
O=C(C1=CNN2C1=N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CCN2CCC[C@@H]2C1	12468107	HBWODEHDAGXJPE-NJAFHUGGSA-N	498.347	3.234	0	3	JGAF	
Cn1cnc(S(=O)(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3ccc(F)c(Cl)c3)no2)c1	61925750	VLUDNKQJLPVESL-INIZCTEOSA-N	467.910	3.369	0	3	JGAF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NCc2ccccc2N)c1	788885	IWLCQQWAVJIIRF-DHLKQENFSA-N	489.572	3.402	0	1	JGAF	
C[C@@]12C(=O)N(c3ccccc3C(=O)NC[C@@H]3CCCO3)C(=O)N1CCc1c2[nH]c2ccccc12	2108432	ZOTWHTSKMBKRHU-YHAMSUFESA-N	458.518	3.317	0	1	JGAF	biogenic
CC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1	16042323	DBXYKDLZXVQHQJ-NMVJMZGASA-N	498.583	3.430	0	1	JGAF	biogenic
COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)[C@H]3CCC[C@@H](N4CCOC4=O)C3)cc2)cc1	29572094	HVGJVSYGPSRPHL-JQVVWYNYSA-N	488.562	3.105	0	1	JGAF	
CCCCn1c(=O)c2c(nc3n(Cc4ccccc4)c(O)c(CCC)c(=O)n23)n(CCCC)c1=O	34090868	AKDJOAUVTWBHAI-UHFFFAOYSA-N	479.581	3.279	0	1	JGAF	
CCC[C@@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N	38403857	REYPFIVSWQHOLV-FCHUYYIVSA-N	494.558	3.070	0	1	JGAF	
CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=N[C@@H](C)[C@@H](C)N3)[C@H]2SC1	40465148	UAUCZSOMKAATEJ-JJLPPOTMSA-N	476.602	3.203	0	1	JGAF	
O=C(O)C[C@H]1CCCCN1C(=O)CNC(=O)Cc1ccc2nc(Nc3ccccc3)oc2c1	40934171	OGIDFAADTOXSPY-GOSISDBHSA-N	450.495	3.086	0	1	JGAF	
COc1cc2nc(N3CC[C@H](NC(=O)c4ccncc4)C3)nc(NCCCOC(C)C)c2cc1OC	82119271	RJLBWUBMVWSUCZ-IBGZPJMESA-N	494.596	3.278	0	1	JGAF	
COc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@@H](C)CN[C@@H](C)CO3)c1	95688080	BCQFWAVPJHOPPW-QQMNAOGKSA-N	470.570	3.433	0	1	JGAF	
COc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN[C@H](C)CO3)c1	95688083	BCQFWAVPJHOPPW-QZMQVMSPSA-N	470.570	3.433	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)c2ccccc2)C[C@@H]1C	95688359	GLPQOGXKNQYMAV-LLJLJFOGSA-N	467.566	3.291	0	1	JGAF	
C[C@H]1CN(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O	96177739	GFXWOWZWFOMLIT-CMIBUVNPSA-N	456.468	3.131	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1CN(c1ncc(OCc3ccc(S(C)(=O)=O)cc3)cn1)C2	96269999	WZLWVBSNBCURMT-HDICACEKSA-N	474.583	3.047	0	1	JGAF	
COC(=O)c1ccccc1OCc1cn(-c2ccc(S(=O)(=O)NCCc3ccccc3)cc2)nn1	96933877	WIHZDEOCHBXESA-UHFFFAOYSA-N	492.557	3.154	0	1	JGAF	
COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@](C)(O)C(=O)O	140525180	UBYXPBICHFGECJ-QHCPKHFHSA-N	469.881	3.029	0	1	JGAF	
CC(=O)c1ccc(CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)cc1	168471911	ADYKBYJCXNTIFB-ZFFYZDHPSA-N	463.622	3.326	0	1	JGAF	
CC(=O)Nc1ccc(-c2ccc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCN(C)CC5)cc4c23)cc1	473123188	KZTQBVZIINNIAU-UHFFFAOYSA-N	469.545	3.433	0	1	JGAF	
CNS(=O)(=O)c1ccc(CCc2nc3c(Br)cnc(Br)c3[nH]2)cc1	586946127	HBJBYRVYCWVFNC-UHFFFAOYSA-N	474.178	3.176	0	1	JGAF	
Cc1cc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2cc1Cl	586957217	SFKZOZPYERIAQP-UHFFFAOYSA-N	458.927	3.466	0	1	JGAF	
O=C1NCC[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)[nH]c21	587544509	NYBVDIMSFWZAOO-KKSFZXQISA-N	455.264	3.473	0	1	JGAF	
COC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587581846	JGBTZOMHKTXNGR-VWQFJMCTSA-N	455.463	3.275	0	1	JGAF	
O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@H](c2cccc(OCCCN3CCOCC3)c2)N1	962630037	JHERYSGKSQPBKC-KNQAVFIVSA-N	480.483	3.375	0	1	JGAF	
COc1cccc([C@]2(CC3OCCO3)NCC3(CCOCC3)c3ccc(OC)c(OC)c32)c1	963193903	VWQSSXJXKNMOOT-SANMLTNESA-N	455.551	3.370	0	1	JGAF	
CCN1CCC[C@@H]1CNC(=O)c1cccc(CNC(=O)c2ccc(-c3cn[nH]c3)c(OC)c2)c1	1772627198	REFWKLXNGKEUSQ-JOCHJYFZSA-N	461.566	3.229	0	1	JGAF	
CCCCCC[C@@H](CCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	1857584655	OCHCZOJTXFITAC-QWNRYGDSSA-N	476.651	3.216	0	1	JGAF	
COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1ccn(C(F)F)n1	1857615658	WYMMOKYDEZODCH-UHFFFAOYSA-N	453.453	3.103	0	1	JGAF	
CC[C@H](Cc1ccc(O)c(OC)c1)[C@H](C[C@H](O)CCc1cc(OC)c(O)c(OC)c1)OCO	2356370998	VUXBCOAUGHSCJA-SBHAEUEKSA-N	464.555	3.411	0	1	JGAF	
C[C@@H](CC[C@@H](O)[C@@H](C)CO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356630128	CPKBPCHJXMSTOE-GZXHBQFMSA-N	452.676	3.353	0	1	JGAF	
Cn1cnc(S(=O)(=O)N2CCCC[C@@H]2c2cc(C(=O)Nc3cccc4c3CCCC4)no2)c1	61895344	YSMPMJCMJLXCFG-HXUWFJFHSA-N	469.567	3.455	0	3	JGAF	
C[C@H]1CN(CC2CCOCC2)[C@H](C)CN1C(=O)N1Cc2c(n[nH]c2NC(=O)c2ccccn2)C1(C)C	68207371	WIUOWTNXQICTJG-MSOLQXFVSA-N	495.628	3.049	0	1	JGAF	in-vivo
COc1cc2nc(NCCCN3CCN(C)CC3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC	82125119	CCHXZLORYUKPOQ-UHFFFAOYSA-N	494.596	3.037	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OC	82196843	BLRJUQZWGSYZHP-PZYJALBSSA-N	496.648	3.380	0	1	JGAF	
CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)[C@@H](c2ccccc2)CN3)cc1	82209048	ITFYKLXDSBFMAM-HSZRJFAPSA-N	482.544	3.039	0	1	JGAF	
Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(S(=O)(=O)c5cccc(F)c5)C[C@H]34)cc2)c1	95795492	CZBKXPNWISBRTA-MZKUHISZSA-N	480.561	3.161	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1nccs1)CC31CCN(C(C)=O)CC1	95795957	UFDQSVIAGUPPCV-HXUWFJFHSA-N	454.596	3.073	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccn1)CC31CN(Cc2ccccn2)C1	95867703	KZVGYASQHFEUCA-VWLOTQADSA-N	469.589	3.280	0	1	JGAF	
O=S(=O)(c1ccc(F)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2	95894798	LVICBAVDXUVLQS-RQTOMXEWSA-N	482.533	3.092	0	1	JGAF	
COc1ccccc1-c1ccc([C@@H]2[C@H]3CN(S(=O)(=O)c4ccccc4OC)C[C@@H]2N3)cc1	100101661	DNLWAWWZGIRPFF-GQEURGSBSA-N	450.560	3.499	0	1	JGAF	
O=C(C[C@@H]1COCCO1)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1	100636783	PZYLBHCQWQEFQE-FUPPJEDESA-N	457.615	3.100	0	1	JGAF	
O=C1N(CCCCN2CCN(c3cncc(Cl)n3)CC2)C(=O)C23[C@@H]4CC[C@H](C4)C12[C@@H]1CC[C@@H]3C1	100779112	XSSLUHCKBZCMSZ-PGWQIDDRSA-N	484.044	3.234	0	1	JGAF	
Cc1ncc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@H](N)CC3)[nH]1	142293687	XGVWQSKYDGYOQS-FCHUYYIVSA-N	475.014	3.329	0	1	JGAF	
NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3cncc(Br)c3)C[C@H]3C[C@H]32)c2ccccc21	143953019	CWISGDVERAHTSN-AFBMGJRZSA-N	483.326	3.359	0	1	JGAF	
Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(O[C@@H]4COC[C@@H]4O)ccc3Cl)nnc12	145753946	AFMMVILVJKCKDX-LSDHHAIUSA-N	465.819	3.459	0	1	JGAF	
C[C@@H](NC(=O)c1cnn2ccc(N3[C@@H](c4cncc(F)c4)CC[C@@]3(C)CO)nc12)C(F)(F)F	169704285	JPAYSBNMHYNPLA-RRBXVBTKSA-N	466.439	3.037	0	1	JGAF	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C=C[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1	194943328	NDNKRBKOMOBGDC-PUZWZNABSA-N	486.538	3.222	0	1	JGAF	
CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)cc(OC)c2Cl)cc1	206068573	QJRJFHPVKZYAJC-LXHROKJGSA-N	454.972	3.181	0	1	JGAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N(C)[C@@H]4CCCOC4)c3F)C2)cc1	261188242	YEGYEZWXRXRUJD-LDQXTDLNSA-N	457.550	3.086	0	1	JGAF	
CCCCNS(=O)(=O)c1ccc2nc([C@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c2c1	587206198	KVXYTSFKHFJVDC-IBGZPJMESA-N	474.539	3.084	0	1	JGAF	
CC(C)(C)OC(=O)N[C@H](c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C1CCCC1	587225603	MQOPVVSFDRIDGC-IBGZPJMESA-N	464.588	3.340	0	1	JGAF	
Nc1ncccc1Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1	587253557	KLIHMICFWLYKGG-UHFFFAOYSA-N	466.484	3.054	0	1	JGAF	
CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587340397	HKSLQCBQBNBSHZ-XTJBDQBJSA-N	482.464	3.171	0	1	JGAF	
CCOC(=O)CCC(=O)Cc1cc2c(O)nc(O)nc2nc1-c1ccc(Br)cc1	587367370	WQRKFUBXEHEYCP-UHFFFAOYSA-N	460.284	3.320	0	1	JGAF	
CCOC(=O)CCCCN1C[C@]2(c3c(ccc(OC)c3OC)C[C@@H](C)N2C)[C@@H]2CCCN2C1=O	962631344	RFWIXHKPHYDKGS-JJHGTGHCSA-N	473.614	3.409	0	1	JGAF	
O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5oc(=O)ccc45)CC3)cc2N1	1772617307	IJTZHWGKWZMBCO-UHFFFAOYSA-N	463.534	3.365	0	1	JGAF	
COc1cc([C@H](OC)[C@@H]2CO[C@@H](c3cc(OC)c(O)c(OC)c3)[C@@H]2COC(C)=O)cc(OC)c1O	1857637811	LEFOPXCZJHIQTQ-NXIIPSDBSA-N	492.521	3.387	0	1	JGAF	
C[C@]1(O)CCN(S(=O)(=O)c2ccccc2)[C@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1	2356752530	WJXYWADCVXNHLF-GIWBLDEGSA-N	456.589	3.433	0	1	JGAF	
CN1CCN(C(=O)c2ccc(-c3cc4nc(NCc5cccnc5)n(C)c(=O)c4s3)cc2)CC1	61925579	QGTJLTICVXEEKO-UHFFFAOYSA-N	474.590	3.057	0	3	JGAF	
COc1cccc(CNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)c1OC	788426	DKUVSIZRZJDLIB-LEWJYISDSA-N	464.518	3.413	0	1	JGAF	
CCOc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(C(C)C)C(=O)[C@H]24)cc1	4128064	YZOLDXXQDISBNP-ZMLLLOOISA-N	495.620	3.278	0	1	JGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCO	4206679	AZIQOPLCNXETHH-WMZOPIPTSA-N	453.720	3.311	0	1	JGAF	
COc1ccccc1N1C(=O)[C@H]2[C@@H](c3cccs3)N[C@@](Cc3ccccc3)(C(=O)O)[C@@H]2C1=O	9598170	XLSGURSRPQNADZ-FBROZUCGSA-N	462.527	3.273	0	1	JGAF	
OC[C@@H](Cc1ccccc1)NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1	13802538	GDIIVCHUJPZCJM-XMMPIXPASA-N	458.610	3.339	0	1	JGAF	
COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(C(N)=O)cc34)CC2)cc1N1CCN(C)CC1	13806248	BWSZPXLKWNGQFZ-UHFFFAOYSA-N	490.608	3.439	0	1	JGAF	
CC(C)C[C@@H](N)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)CC1	16033412	IAICUWRQPJVMKF-RPWUZVMVSA-N	482.600	3.104	0	1	JGAF	biogenic
O[C@@H](CSc1ncnc2nc[nH]c12)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	22935756	OOJSHQPKZJMOHL-OAQYLSRUSA-N	460.607	3.213	0	1	JGAF	
COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)c1OC	25967555	ZQDGLGFKYPXUCU-ZEQKJWHPSA-N	487.600	3.470	0	1	JGAF	
COC(=O)[C@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2[C@]1(OCCOC(C)=O)c1ccccc1	35064245	MSQTYHXFRRJCHE-LBNVMWSVSA-N	489.524	3.413	0	1	JGAF	
CC(=O)O[C@@H]1OC(=O)C=C1[C@@H](O)C[C@H]1[C@](O)(CO)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C	38970400	QNZZHRCSGTYEAW-ZLFUKFCFSA-N	478.626	3.492	0	1	JGAF	
CCN(CC)c1nc(C)c2nc(SCC(=O)NCCCN)n(CCc3c[nH]c4ccccc34)c2n1	40862779	QEAGJTIZCDKHJN-UHFFFAOYSA-N	494.669	3.262	0	1	JGAF	
COC(=O)[C@@H](NC(=O)N[C@H]1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1)c1ccccc1	45335235	NYSLHIDXFKKEHU-FPOVZHCZSA-N	464.501	3.152	0	1	JGAF	
COc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1O	73167706	NWHIUFKPGGIYNE-UHFFFAOYSA-N	454.548	3.493	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1ccc(OC)cc1OC	82214392	VRLIEBDXBPRSOQ-POQVULMNSA-N	482.577	3.481	0	1	JGAF	
CCCCCC[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1	85547247	YUJXCNCSPRKCFX-FCJDFRRUSA-N	487.641	3.035	0	1	JGAF	
COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccc1)[C@@H](C)CO2	95687668	QAPVFYULWFXMBD-RNHFSVANSA-N	483.609	3.278	0	1	JGAF	
CC(C)(O)c1cn([C@@H]2C[C@@H]3O[C@H](CO)CC[C@@H]3O[C@@H]2CCc2ccc(-c3cccnc3)cc2)nn1	95796790	HCJCFUOXJBVWOB-QVXKZJQXSA-N	478.593	3.439	0	1	JGAF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccccc1	95818942	XOJYTORVKQZDSJ-KYTVRQNUSA-N	479.621	3.316	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(CC2CC2)C1	95865903	ALZONIXCZGJBAP-QHCPKHFHSA-N	463.553	3.479	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1	95888094	IXRCFMPTAPNMLY-CZTZKLFOSA-N	484.528	3.377	0	1	JGAF	
Cc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)O)O[C@@H]2CO3)cc1	95888272	REMFCGXSNZVJRU-HFSMHLIXSA-N	453.495	3.494	0	1	JGAF	
CN1CCN(c2ccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(F)cn4n3)cc2)CC1	96169629	MOJNSEOJGNBVDQ-UHFFFAOYSA-N	480.569	3.434	0	1	JGAF	
NC(=O)c1cc(OCCCN2CCOCC2)cc2c(NCc3ccc(C(F)(F)F)cc3)ncnc12	114349168	YOCXUHNNJHRSMP-UHFFFAOYSA-N	489.498	3.461	0	1	JGAF	
Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(F)c2)[C@@H](N2CCC2)CC3)c1	142422294	SDNGLTSGDWKEGN-RPBOFIJWSA-N	498.624	3.263	0	1	JGAF	
C[C@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21	143701787	CCZJAXJXLVRTOE-HNNXBMFYSA-N	458.551	3.168	0	1	JGAF	
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1CC[C@H](F)[C@@H](N)CO1	205648084	CLBMDJFCCUCGIO-DUFXMDAXSA-N	466.489	3.173	0	1	JGAF	
Cn1cc(S(=O)(=O)N2C[C@H](c3ccc(F)cc3)[C@@H](Nc3ccc(F)c(C(F)(F)F)c3)C2)nn1	225877018	NMIDNEFOBSJZBW-QAPCUYQASA-N	487.454	3.381	0	1	JGAF	
O=C1NCCOC(=O)[C@H](Cc2ccc(F)cc2)CC=CC[C@H]1CC(=O)N(CCO)Cc1ccccc1	299813493	XZBPAIHDGFOOHV-ZEQRLZLVSA-N	496.579	3.021	0	1	JGAF	
Cc1ccc2c3c(nn2c1)CC[C@@](CO)(NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)C3	473145075	IHHHNAHSZOZUGR-HSZRJFAPSA-N	485.375	3.488	0	1	JGAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(C)c(Br)ccc4[nH]3)cc2)CC1	586956409	JVGWAQWMBIFBCF-UHFFFAOYSA-N	477.384	3.154	0	1	JGAF	
Cc1cc(Br)c2nc(-c3c(I)c(C(=O)O)nn3C)[nH]c2c1	587179641	DJQHPAYTVMCZPN-UHFFFAOYSA-N	461.057	3.337	0	1	JGAF	
COc1cccc(-n2c(N)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(O)nc2=O)c1	587759976	NIUFWCUIJJCBHU-XTZNXHDOSA-N	475.318	3.054	0	1	JGAF	
CCOC(=O)[C@@]1(c2ccccc2C2OCCCO2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21	962647620	YBKSCOPBLWROTA-WMZHIEFXSA-N	495.450	3.426	0	1	JGAF	
CC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@@]12N[C@H](C(=O)O)Cc1cc(F)ccc12	962900436	QWDNJGFHSILHIJ-WFIHMLKPSA-N	458.489	3.420	0	1	JGAF	
CCn1cc([C@]2(CN3CCOCC3)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c(C)n1	963186434	TZYHEORWKGGOTF-TZIWHRDSSA-N	486.922	3.058	0	1	JGAF	
Cc1c(O)ccc2c1[C@]1(CCN(C(=O)OC(C)(C)C)C[C@H]1CC(=O)OC(C)(C)C)N[C@H](C(=O)O)C2	963470775	MENGNOIOFQMIOP-FIAZIHOUSA-N	490.597	3.484	0	1	JGAF	
Cc1ccc([C@@H]2CN(c3nnc(C(F)(F)F)s3)CCN2C(=O)C2CCS(=O)(=O)CC2)s1	1772612577	IGTXXMVQRRGUNL-ZDUSSCGKSA-N	494.586	3.142	0	1	JGAF	
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(N2CCC(C(N)=O)CC2)nc2ccc(OC)cc12	1772614904	YELDSYUGCCDGHO-ZJABANDYSA-N	452.599	3.099	0	1	JGAF	
CN1C(=N)N[C@](C)(c2sc3c(-c4ccc(-n5cccn5)nc4)nccc3c2Cl)CS1(=O)=O	1772646402	JFKSALIFMOOXTH-FQEVSTJZSA-N	487.998	3.212	0	1	JGAF	
COc1cc2c(=NC3CCN(C)CC3)nc(N3CCCN(C)CC3)[nH]c2cc1-c1ccccc1	1857612882	UWHTVLHEHDHPPG-UHFFFAOYSA-N	460.626	3.375	0	1	JGAF	
CCOC(=O)C1=C(C)N=C(C)C(=C(O)OCC)[C@@H]1C(=O)OCC(=O)N1c2ccccc2C[C@H]1C	1857623212	RNBFWIAQXHEEHD-PEBXRYMYSA-N	470.522	3.241	0	1	JGAF	
C[C@H](c1ccc(C=O)cc1)[C@@H]1C[C@H]([C@@H]2C[C@H]3CC[C@@H]4CCC[C@@]45[C@H](O)C[C@H]3[C@H]5N2)[C@]2(O)C[N@@]12	2356356507	ZRLZBAPYNPRQEX-OVDJWPBHSA-N	450.623	3.303	0	1	JGAF	
CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](OC(=O)CC(C)=CC(=O)O)[C@H](O)C[C@H](C)[C@H]2[C@@]1(C)C(=O)CCO	2356793353	KJWAVLVCRZZPRH-QWEYDDJRSA-N	450.572	3.142	0	1	JGAF	
CC(=O)O[C@@H]1[C@H](C(C)C)[C@@H]2[C@H]3O[C@@H](CC(C)=CCC[C@]3(C)O)[C@@H]2[C@](C)(OC(C)=O)[C@@H]1OC(C)=O	2356808414	YTPBPAAOWBRCOL-AYSQSWMKSA-N	480.598	3.338	0	1	JGAF	
CCC[C@H](O)C[C@H](O)CC(=O)CCc1ccc(O)c(OCn2cc3c(c2=CCC(C)C)=CC=N3)c1	2356843671	NOCXXSHXRYXDGR-GMAHTHKFSA-N	482.621	3.357	0	1	JGAF	
CCOc1ccccc1N(C(=O)CNS(=O)(=O)c1ccccc1)[C@H](CC)C(=O)NCc1ccco1	8763135	LQXWKLZZQSVMAQ-OAQYLSRUSA-N	499.589	3.085	0	3	JGAF	
CCN(CC)C(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)[C@H](CC(=O)NCCCN(C)C)C1	61923428	OOHSQYPSGZWIPW-QFIPXVFZSA-N	460.663	3.326	0	3	JGAF	
COC(=O)[C@@H]1CN(Cc2ccc(F)cc2)CCS(=O)(=O)N1Cc1ccc(C(F)(F)F)cc1	96020336	NRNFOMNJXJKGIZ-IBGZPJMESA-N	474.476	3.034	0	3	JGAF	
C[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1	786890	JBJPKHSDWWXENU-KBMIEXCESA-N	492.620	3.020	0	1	JGAF	
COC(=O)C(=Cc1cc(OC)c(OC)c(OC)c1-c1cc2c(cc1C(C)=O)OCO2)C(=O)OC	1630780	VDVNFCPTJLOSIN-UHFFFAOYSA-N	472.446	3.040	0	1	JGAF	
COc1ccc(Br)cc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O	4053666	SXSSCGIHVHAMML-SLYNCCJLSA-N	486.366	3.334	0	1	JGAF	
CC(C)C[C@H](C(=O)O)N1C(=O)[C@H]2[C@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccccc5)[C@H]34)[C@@H]2C1=O	13545483	IVPGAULDPUIBKM-RMZUKZSUSA-N	498.626	3.409	0	1	JGAF	
COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)N[C@@H](C)CC4)C2=O)cn1	28376295	NRFURXLSMVPTER-JXFKEZNVSA-N	453.543	3.118	0	1	JGAF	
O=C(O)C(=O)CC(=O)[C@]1(Cc2ccc(Cl)cc2)CCCN(S(=O)(=O)Cc2ccccc2)C1	33815195	DFJLYYXDJOMSDX-QHCPKHFHSA-N	477.966	3.108	0	1	JGAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(Cc2ccc(F)cc2)CC1	40421587	QIQZDARWMXJJHK-BJKOFHAPSA-N	457.590	3.440	0	1	JGAF	
C=CCOC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N(C)CC=C	43554230	PQLMLAXKJGWFEI-RTDUUKPLSA-N	477.627	3.328	0	1	JGAF	biogenic
C[C@@H](CO)C1=C2[C@H]3C[C@H](O)C(COC(=O)c4ccccc4)=C[C@H](O)[C@]3(C)CC[C@@]2(CO)CC1	72109983	VNIWCINJZQJXFB-GIXUWZPISA-N	456.579	3.009	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCC1)CC31CCN(C(=O)NC(C)C)CC1	95665830	LAFBBOQMBRFHJC-OAQYLSRUSA-N	468.598	3.304	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H](C)N(C(C)=O)C[C@H]1C	95680755	KKAXHYMOJUFQJE-XVTZWQNCSA-N	485.556	3.431	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(C)=O)[C@@H](C)CO3)cc1	95687951	WHGLPGVSURLXNM-FUMQJTLXSA-N	497.592	3.300	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccccc1	95825700	XOJYTORVKQZDSJ-UNVFRBQDSA-N	479.621	3.316	0	1	JGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(cccc3N(C)C)C(=O)N([C@H](C)CO)C[C@@H]2C)cc1	95861506	VOLWMNYWHGFNTD-YZZKKUAISA-N	484.597	3.145	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(C)=O)CC31CCN(C(=O)Nc2c(C)noc2C)CC1	95868582	RRUMNLOIXHQRSI-FQEVSTJZSA-N	481.553	3.243	0	1	JGAF	
CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]21	95889426	VFQVHMZVXMUJDT-SLYNCCJLSA-N	483.590	3.297	0	1	JGAF	
CCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@@H]2[C@H](CO)O1	95899844	HBXIWMAFECUACR-FVSDWULHSA-N	469.538	3.250	0	1	JGAF	
COc1cc(Br)cnc1C(=O)Nc1ccc(F)c([C@]2(C)N=C(N)COCC2(F)F)c1	113660354	IXSJDCOYPCXMDO-SFHVURJKSA-N	487.276	3.482	0	1	JGAF	
C[C@@]1(c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)N=C(N)COCC1(F)F	113660955	QGBORQFFMQILEL-KRWDZBQOSA-N	457.250	3.473	0	1	JGAF	
CC(C)ONC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1	117721262	MGAHAPSOWFKZMO-DEOSSOPVSA-N	497.555	3.301	0	1	JGAF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1nccc2ccccc12)C(C)C	144839479	KPUZPIFZJIWBBD-RTFZILSDSA-N	473.577	3.006	0	1	JGAF	
CNC1=NC(=O)[C@@H]([C@@H](C)c2cn(C(=O)OCC(C)(C)N3CCOCC3)c3ccccc23)S1	169320522	KRWIBQZUPLCLCL-HNAYVOBHSA-N	458.584	3.058	0	1	JGAF	
CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1ccccc1OCC(N)=O	169695183	ANJIYUHEOKKGMR-VXKWHMMOSA-N	475.501	3.094	0	1	JGAF	
COC(=O)[C@]1(CC[C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)CN(C(=O)OC(C)(C)C)CCC1=O	587392557	BTQREYPWDVJTMT-JWQCQUIFSA-N	474.554	3.451	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)C(=O)NCc3ccco3)c(=O)c3ccccc23)cc1OCC	587671645	OTYBFAGGSOCUIZ-UHFFFAOYSA-N	461.474	3.411	0	1	JGAF	
Cn1cc(S(=O)(=O)N2C[C@H](c3ccc(F)cc3)C(c3cccc(C(F)(F)F)c3)=N2)nn1	653817123	FEVWBZZOPAOPET-MRXNPFEDSA-N	453.421	3.165	0	1	JGAF	
CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(F)cn3)c2)c2cncc(F)c21	1772573466	LPIFLAKWEQUFMI-UHFFFAOYSA-N	465.460	3.244	0	1	JGAF	
CC(=O)N1CCN(c2cccc(-c3cc(-c4cnn(C5CC5)c4)c4c(N)ncnn34)c2)C(=O)C1(C)C	1772578174	DDHNQJQDNTTYNW-UHFFFAOYSA-N	484.564	3.151	0	1	JGAF	
CC[C@H](C)N1C(=O)C(C)(C)c2cnc(Nc3ccc(CN4CCC(=O)N(C)CC4)cc3)nc21	1772655702	ZSOLZAIRJPYLBV-KRWDZBQOSA-N	450.587	3.307	0	1	JGAF	
CC(C)(C)c1ccc(CN(Cc2csc(=NCC(=O)O)[nH]2)S(=O)(=O)c2cccnc2)cc1	1857581090	LUWJJMTWBXIZII-UHFFFAOYSA-N	474.608	3.145	0	1	JGAF	
O=C(c1ccccc1)N1CCN(c2nc3ccccc3nc2S(=O)(=O)c2ccccc2)CC1	1857620303	XLQNATJCRUTQDQ-UHFFFAOYSA-N	458.543	3.425	0	1	JGAF	
C[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](O)CN2CCC(Oc3ccc(Cl)cc3)CC2)C1=O	1857653610	LIMXTEILSDCZAA-DVECYGJZSA-N	475.948	3.150	0	1	JGAF	
CCOC(=O)C1=CC(=CCN2C=CNC2)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CCCC2)O3)O1	2356816396	DAQVZIRKRRZHHM-WNCULLNHSA-N	482.577	3.497	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCN1CCOCC1	773160	KKBHPIYALLROIU-JTHBVZDNSA-N	475.948	3.418	0	1	JGAF	
CCOC(=O)c1cc(CCn2cnc3c2NC=NC[C@H]3O)c2c(c1Br)CCCC2	13861949	IRTXPOVWLLEEFL-QGZVFWFLSA-N	461.360	3.431	0	1	JGAF	
COc1cc([C@H]2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3O[C@H]2CO)cc(OC)c1O	14442044	LWFJEGQUKUEIRY-JYFHCDHNSA-N	494.452	3.467	0	1	JGAF	biogenic
Nc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(NC2Cc3ccccc3C2)n1	29127864	WEGZAQQQNAZHTD-UHFFFAOYSA-N	466.549	3.480	0	1	JGAF	
CC(C)OC(=O)[C@@]1(C(=O)O)Oc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2O1	29564286	POPYUQLMDUTTBY-ZPBXOSQXSA-N	463.914	3.098	0	1	JGAF	
O=C(Cc1nnc(-c2cc(Cl)cc(Cl)c2)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1	45371755	OWNVOXWEINTRSK-UHFFFAOYSA-N	473.320	3.488	0	1	JGAF	
C[C@@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1	45388148	KIKMNRZVMPRQCN-INIZCTEOSA-N	479.585	3.171	0	1	JGAF	
CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O	82212414	RUWJPSRMKQLVJO-PDGJWGCVSA-N	475.655	3.403	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(CC2CCCCC2)C[C@@H]1C	95687774	CLIUBKROLHTDHO-GLDPYIMESA-N	495.686	3.444	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cccc(F)c2)Oc2ncc(-c3ccncc3)cc2C1=O	95708510	DZVQDVUAADHBAW-NXMSCROESA-N	492.551	3.275	0	1	JGAF	
COc1cc2c(c(OC)c1OC)-c1ccc([S@@](C)=O)c(=O)cc1[C@@H](NC(=O)[C@H]1C[C@H]1C)CC2	103016456	YAXNMFYYWVWURY-PGWYEHOYSA-N	471.575	3.237	0	1	JGAF	
CCOC(=O)N1CCC(N2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)Nc3ccc(C(C)C)cc3)[C@@H]4C2=O)CC1	103030477	QSOIAUVXBABMLN-AVJFOWIRSA-N	467.566	3.151	0	1	JGAF	
CC1(C)C(=O)[C@H]2C[C@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@](C)(C2=O)[C@H]1CC(=O)O	103167452	UKTUQKGXNWDYAI-NXSSIQEWSA-N	470.518	3.246	0	1	JGAF	
CO[C@H]1CO[C@H](c2c(NC(=O)c3nc(-c4c(C)cccc4F)sc3N)cnn2C)CC[C@H]1N	216888260	QYIIIQQUZRMOPI-KBMXLJTQSA-N	474.562	3.019	0	1	JGAF	
COc1ccccc1OCCOc1ccc2c(c1)CCn1c-2cc(OC[C@H]2CCCO2)nc1=O	220113214	VVUYISLTYQNTKG-HXUWFJFHSA-N	464.518	3.491	0	1	JGAF	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4CC[C@@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1	253733703	ZEIXKQRXYSHDPA-WTGUXPOUSA-N	488.554	3.446	0	1	JGAF	
CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(C(=O)O)c(F)cc5[nH]4)nc3n2)cn1	587128829	RLYGPAWQAFOADQ-UHFFFAOYSA-N	470.415	3.444	0	1	JGAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21	587400014	NINIXTDZVBKDAC-MHZLTWQESA-N	467.481	3.081	0	1	JGAF	
CCOc1ccc(-c2nn(C(=O)[C@H]3CCCN(S(C)(=O)=O)C3)c(=O)c3ccccc23)cc1OCC	587669731	NNYUCEPIFIVIQW-SFHVURJKSA-N	499.589	3.173	0	1	JGAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1	587866089	FHBKMQBLCANHIU-UHFFFAOYSA-N	498.483	3.005	0	1	JGAF	
C[C@@H](N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	653788976	OTEIDYMRWGMHOA-SJLPKXTDSA-N	457.538	3.379	0	1	JGAF	
Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCc2ccc(-n3ccnc3C)cc2)nc1	1772572047	JPELKXWTFPJZBS-UHFFFAOYSA-N	451.556	3.339	0	1	JGAF	
CC1=CC=CC=CC[C@H](C)NC(=O)C=CC=CC=C[C@H](C)[C@H](O)[C@H](O)[C@H](O)C[C@H](O)C=CC=C1	1857628409	HLJLAUKKXYIBLT-AJWSMQCOSA-N	469.622	3.204	0	1	JGAF	
C[C@@H](C=C[C@@H](C)[C@H](C)CO)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356499768	KCGCBQKWOISAIN-RDLQGESBSA-N	464.687	3.375	0	1	JGAF	
CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCN2CCOCC2)c1	768583	WBRRQHIIVDNJHU-GMAHTHKFSA-N	457.958	3.279	0	1	JGAF	
COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O	4053667	SXSSCGIHVHAMML-LMNJBCLMSA-N	486.366	3.334	0	1	JGAF	
O=C1CCc2cc(S(=O)(=O)N[C@@H](C(=O)N3CCc4ccccc4C3)c3ccccc3)ccc2N1	9610573	QXXHFWLAXJWYPY-RUZDIDTESA-N	475.570	3.176	0	1	JGAF	
Nc1ccc(C(C(=O)N2Cc3ncn(Cc4ccccc4)c3C[C@@H]2C(=O)O)c2ccc(N)cc2)cc1	13446708	STSBKPYPLZJFRB-RUZDIDTESA-N	481.556	3.266	0	1	JGAF	
O=C(Nc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)OCc1ccccc1	13782127	CBOLHARMZJJAHQ-UHFFFAOYSA-N	466.471	3.394	0	1	JGAF	
CC(C)Cc1ccc([C@H](C)C(=O)OCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1	13918914	WSVXPYANKQUTGR-SFHVURJKSA-N	488.562	3.455	0	1	JGAF	
COc1cc([C@H]2c3cc4c(cc3O[C@@H](N3CCOCC3)[C@@H]2C)OCO4)cc(OC)c1OC(C)=O	16958701	ASBSTGZTKLVUCD-HVVPNVAPSA-N	471.506	3.177	0	1	JGAF	
CCC(=O)N(c1ccccc1)C1(COC(C)=O)CCN(CCN2C(=O)c3ccccc3C2=O)CC1	28093034	MJPDBQYVBCRVGG-UHFFFAOYSA-N	477.561	3.124	0	1	JGAF	
CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccccc5OC)on4)c3)nc2n(CCC)c1=O	28563229	XBRDCSKEICKEMR-UHFFFAOYSA-N	489.536	3.282	0	1	JGAF	
CCO[C@@H](C1=C[C@H]2C(c3ccc(OC)cc3)=NN(c3ccccc3)[C@H]2N=C1)[C@H](OC)[C@@H](O)COC	40394423	FYNYBKRHJQNNEN-FAMHLAGLSA-N	479.577	3.300	0	1	JGAF	
COc1cc(N[C@@H](C)CCCN2C(=O)[C@H](CCSC)N(C(=O)CN)C2(C)C)c2ncccc2c1	42887501	JPSGPEKFSJPPJC-UWJYYQICSA-N	487.670	3.311	0	1	JGAF	
O[C@](Cc1cn(Cc2cccc(Br)c2)nn1)(Cn1cncn1)c1ccc(F)cc1F	84588061	LQYZCIOAXMQHQA-HXUWFJFHSA-N	475.297	3.089	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(CC2CCCCC2)C[C@@H]1C	95687776	CLIUBKROLHTDHO-XLNZFTOWSA-N	495.686	3.444	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@@H]1C	95688980	NNNVUZWVJCJNJO-XFAGBWLFSA-N	454.571	3.046	0	1	JGAF	
CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)CCC)ccc2OC[C@H]1C	95692574	RUFIKNIWNRYTLQ-NJNPRVFISA-N	476.618	3.351	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)Cc1ccccc1	95701600	MJPBHSNFDSRAID-ZYLNGJIFSA-N	460.578	3.496	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(F)cc2)Oc2ncc(-c3ccncc3)cc2C1=O	95702447	KXUIKPLCDBFJBJ-YTZAWJCFSA-N	492.551	3.275	0	1	JGAF	
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NC3CCCC3)O[C@H]1CO2	95891869	LQKUFEFGQNIODA-DWLFOUALSA-N	457.571	3.255	0	1	JGAF	
O=C(N[C@@H]1CCCC[C@@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)CO)OCc1ccccc1	103270944	ZQTRZEVHJUGKTF-ZRBLBEILSA-N	452.551	3.151	0	1	JGAF	
CN(C)c1nc(Cl)nc(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)n1	115986597	MNWLRVMLIKUAOK-DZGCQCFKSA-N	467.965	3.374	0	1	JGAF	
Nc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1CO	139680471	FJVLRRSWUQIPFQ-UHFFFAOYSA-N	457.416	3.217	0	1	JGAF	
CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3C(COC)COC)CC1	142307260	RNIPCZJSAUJLLI-UHFFFAOYSA-N	458.994	3.431	0	1	JGAF	
O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cccc(N3CCCS3(=O)=O)c2)n1	144371752	QNWKIUZOPWOADR-OAQYLSRUSA-N	482.562	3.409	0	1	JGAF	
COc1c([C@@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(F)c1-c1cncc(S(C)(=O)=O)c1	146945716	USFJEOYGYUTHRK-SNVBAGLBSA-N	476.921	3.370	0	1	JGAF	
CN(C)C(=O)c1ccc(-c2ccc(C3(c4nnc5n4CCS[C@@](C)(CO)C5)CC3)cc2)nc1	148294694	KPMABPBYWGSJAL-XMMPIXPASA-N	463.607	3.162	0	1	JGAF	
C[C@@H](CO)Nc1ncc2ccc(C(=O)N[C@H](c3ccc(Cl)c(F)c3)c3cnn(C)c3)cc2n1	150246485	KJYWWRQXFYFUCA-YEJXKQKISA-N	468.920	3.468	0	1	JGAF	
CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(C(=O)NC5CC5)cc4)cc23)CC[C@]1(C)N	169710829	VHMQVVFEFDHMOQ-RLWLMLJZSA-N	460.582	3.310	0	1	JGAF	
COc1nccc(-n2nc(C)c3c2C(=O)N(c2cc(C)c(=O)n(C)c2)[C@@H]3c2ccc(Cl)cc2)n1	220159521	GVLMPZNONRSUIH-HXUWFJFHSA-N	476.924	3.390	0	1	JGAF	
COc1cc(C)cc2cc(-c3c(CNC4CC4)c(CN4CCNCC4)n4ncnc(N)c34)sc12	220392999	JFRMAVZKDFQNCB-UHFFFAOYSA-N	477.638	3.167	0	1	JGAF	
Cc1ccc(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2cccc(C(F)(F)F)n2)C3)c(-n2ccnn2)n1	226082668	BCRLDUOTDCANTI-ZOBUZTSGSA-N	458.444	3.457	0	1	JGAF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccnc5F)C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO	253637253	FVNYHVCYUWRLOS-CSHLLYQHSA-N	495.595	3.098	0	1	JGAF	
O=C1C(=O)N(C[C@@H](CO)NCCCCNc2ccnc3cc(Cl)ccc23)c2ccc(F)cc21	299833091	NWZCIGVUGVRGTG-KRWDZBQOSA-N	470.932	3.399	0	1	JGAF	
CCn1c(NC2CCCC2)nc2c(N3CCN(C(=O)OC(C)(C)C)CC3=O)csc2c1=O	299836149	MRXRVJQSSLSKLK-UHFFFAOYSA-N	461.588	3.416	0	1	JGAF	
COC(=O)c1ccc(Oc2ccc3nc(CNS(=O)(=O)c4ccc5c(c4)OCCO5)[nH]c3c2)cc1	586941075	DMRFIPBLJVWYKX-UHFFFAOYSA-N	495.513	3.392	0	1	JGAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@@H]1OC(C)(C)O[C@@H]1CO[C@]21COC(C)(C)O1	587840253	XLJJGOGDVJUHGZ-BTWNAVGYSA-N	472.351	3.347	0	1	JGAF	
O=C([C@@H]1Cc2ccccc2[C@](Cn2nnc(N3CCCC3)n2)(c2ccc(F)cc2)N1)C(F)(F)F	962719301	XQKPOUNJJNYHSA-UGKGYDQZSA-N	474.462	3.002	0	1	JGAF	
C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@]3(C)CN(C)C)c(O)c2C(=O)O1	962962698	CEMQZOQSIPHVKS-SFRPUUMRSA-N	486.952	3.076	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(C)c1ncncc1Br	963141697	JXNIDUGADNMQMC-DIFFPNOSSA-N	455.334	3.206	0	1	JGAF	
COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@@H](O)CN4CCN(C)CC4)c(C)c3)oc2c1	1857578817	UDPXIEUTIPNLKC-FQEVSTJZSA-N	482.577	3.081	0	1	JGAF	
Cc1ccc(NC(=O)N(C)Cc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)cc1Cl	1857756310	SSXZAZKSDBPHKQ-IBGZPJMESA-N	454.914	3.073	0	1	JGAF	
CC(=O)OCC=C(CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H](O)[C@]2(C)OC(C)=O)COC(C)=O	2356497325	KWPQTKJGULBOOD-OVHBRQOJSA-N	482.614	3.325	0	1	JGAF	
C[C@H](C=C[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC(=O)O	2356629356	BCOCYZFBZDJHOV-YFIMEUDESA-N	464.643	3.366	0	1	JGAF	
CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3cc(OC)ccc3NC(=O)[C@@]12C	36387243	YCNYGCAOVVBUKG-AYFLJRIOSA-N	470.909	3.444	0	3	JGAF	
O=C(NCCN1CCOCC1)c1ccc2c(c1)[C@@H](NC[C@H]1CCCO1)CC1(CCCCC1)O2	777059	SBPNMHTVQSAAIA-GGAORHGYSA-N	457.615	3.044	0	1	JGAF	
C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(=O)O	1538767	QHGGFOXLYSDROG-VEJNCXRESA-N	453.539	3.221	0	1	JGAF	
CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@@H](C)CN(C)C	4296683	RKJWMVULXSMRBD-XTZPKPCCSA-N	455.555	3.261	0	1	JGAF	
CN1C(=O)c2ccccc2[C@@H](C(=O)NCCCN2CCCC2=O)[C@@H]1c1cn(C)c2ccccc12	4793442	JMDNQFURTQQPGT-RPBOFIJWSA-N	458.562	3.218	0	1	JGAF	
CC[C@H](C)[C@@H](N)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C)cc2)CC1	15970890	DYUQXGZTPARYBM-KSNOWIBYSA-N	478.637	3.273	0	1	JGAF	biogenic
O=C(NC1CCCCC1)N1C[C@@H]2C[C@H](C1)Cn1c2c(NS(=O)(=O)c2cccs2)ccc1=O	25435755	DPOILEXXXHFAKQ-CVEARBPZSA-N	476.624	3.172	0	1	JGAF	biogenic
CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)COc2ccc(OC)cc2)cc1OC	26013865	CKGCDOLIHBJOLC-UHFFFAOYSA-N	463.962	3.446	0	1	JGAF	
CCC[C@H](NCCCC1CCCCC1)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CC(C)C)C(N)=O	26248553	JAIGSUZKOQFPSA-FKBYEOEOSA-N	452.684	3.406	0	1	JGAF	
O=C(O)[C@H](CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1	34801866	CQLFBASNQPHDMA-NRFANRHFSA-N	467.474	3.406	0	1	JGAF	
C[S@](=O)c1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(N)n2)cc1	40865710	CKEXNXPRWZTGTD-UUWRZZSWSA-N	478.574	3.136	0	1	JGAF	
COc1cc2c(Nc3ccc(F)c(Cl)c3)c(C(N)=O)cnc2cc1OCCN(C)CCO	40933192	LMFNTPHSFMIWNQ-UHFFFAOYSA-N	462.909	3.181	0	1	JGAF	
O=C(NCCc1ccccn1)c1ccc2c(c1)C[C@H](c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2	66077846	MGKOBHKWIXCCQY-FQEVSTJZSA-N	492.539	3.399	0	1	JGAF	
O=C1CCCN1CCn1c(=O)c(NCc2cc3ccccc3o2)c2n(c1=O)[C@H](c1ccccc1)CN2	82208555	QECOEWTWRHTOCM-NRFANRHFSA-N	485.544	3.006	0	1	JGAF	
CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)Cc1cccnc1)C[C@@H](C)[C@H](OC)CN(C)C2=O	95680665	UBVQFSNAGHQSRL-YDIMBITNSA-N	496.608	3.005	0	1	JGAF	
C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1cccc(C(=O)O)c1)O2	95735587	FNIHZEFWPVWWQI-BULGAWEHSA-N	467.566	3.165	0	1	JGAF	
CCCNC(=O)N1CC2(CN(Cc3ccc(OC)cc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	95798482	HHXCNMYEESWPRU-DEOSSOPVSA-N	492.620	3.418	0	1	JGAF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)C	95847516	WPSPVDUPZSZAGZ-DGUDUIIESA-N	492.620	3.141	0	1	JGAF	
COc1c(C(C)(C)C)cc(-n2ccc(=O)[nH]c2=O)c2ccc(-c3ccc(NS(C)(=O)=O)cc3)nc12	103268749	SNKSUTBCVIHXOR-UHFFFAOYSA-N	494.573	3.419	0	1	JGAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)Cc2ccccc2OC)C1	104543408	UXUHKOMGIXZDGV-GOTSBHOMSA-N	454.567	3.219	0	1	JGAF	
C[C@@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	118935822	JNMALBXXJSWZQY-KMPBENLLSA-N	452.676	3.355	0	1	JGAF	
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccnc(Cl)c3F)nc2n1	169051927	SKICFUVJROLKLW-KBPBESRZSA-N	458.925	3.330	0	1	JGAF	
COC1CCN(c2ncc(F)c(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)CC1	261170654	SXEAKZRJZIEOOJ-HRAATJIYSA-N	457.550	3.086	0	1	JGAF	
CN1CC[C@H]2N=C(C(=O)N[C@@H]3CCCC[C@@H]3CNC(=O)c3ccc(Cl)s3)S[C@@H]2C1	299867598	QJEWILQHRRKCKQ-IXYNUQLISA-N	455.049	3.024	0	1	JGAF	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NC[C@H](C)O	299887255	YNINATXURRNIAY-MTNREXPMSA-N	469.582	3.327	0	1	JGAF	
CC(C)[C@]1(n2cc(-c3ccccc3)nn2)Oc2c(cc3ccc(=O)oc3c2CN2CCN(C)CC2)C1=O	473083727	DCTPQJYAGAPANO-NDEPHWFRSA-N	499.571	3.383	0	1	JGAF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Cl)cc2[nH]1	586934829	FDMURBUHBWCJCM-HNNXBMFYSA-N	462.380	3.324	0	1	JGAF	
COc1cc2c3c(c1)O[C@H](c1c(I)c(OC)nc(OC)c1OC)[C@@H](C2)C3=O	587426284	ASUWNDQDMJOQRZ-QFYYESIMSA-N	483.258	3.209	0	1	JGAF	
CCn1cc(Nc2cc(-n3ncc4cc(Cl)cnc43)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1	1772607963	VKKRPSOVNDWMIQ-GOSISDBHSA-N	486.939	3.268	0	1	JGAF	
NS(=O)(=O)c1cccc(-c2ccc3nccc(N4CCN(Cc5ccccc5)CC4)c3n2)c1	1857751455	NLTNKIBNPRFKLC-UHFFFAOYSA-N	459.575	3.266	0	1	JGAF	
CC[C@H](C)CCCCCCC[C@H](O)CC(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O	2356430023	BMMGKKOOKSVEEE-BURNTYAHSA-N	486.650	3.479	0	1	JGAF	
CC(C)C[C@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N	6190457	MHDBSMKFGUSALO-OAHLLOKOSA-N	463.629	3.002	0	3	JGAF	
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc(OC)cc3)c(OC)c1)N1CCCC[C@@]21C(=O)OC	36386487	MLFGZBPSVIBJOA-MUCKBHKGSA-N	492.572	3.444	0	3	JGAF	
O=C1C(=O)N(Cc2ccnc(F)c2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21	13676467	YDTJDBMJRVDMKU-SFHVURJKSA-N	495.532	3.182	0	1	JGAF	
C[C@@H](Oc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)C(=O)Nc1ccc(Br)cc1	13678769	AHBFRDFGJZRTEK-CYBMUJFWSA-N	497.349	3.401	0	1	JGAF	
CCC[C@@H]1CCCC(=O)N[C@H](CO)CCC[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O1	15266432	SGJNUKUCBPFPJZ-PNJWGLBASA-N	460.615	3.235	0	1	JGAF	biogenic
CC[C@@H](C)[C@@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)O	15955652	OXRNGPRPIZQGBF-VERVWZFWSA-N	484.549	3.437	0	1	JGAF	biogenic
O=C(NCCCN1CCOCC1)[C@@H](Cc1ccccc1)NC(=O)N1CCC(Cc2ccccc2)CC1	28356293	NOWXXQTVHCHWDC-HHHXNRCGSA-N	492.664	3.101	0	1	JGAF	
C[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-c3nccs3)nccc12	28827044	ZCBXKVDZSCIMDK-HNNXBMFYSA-N	467.576	3.222	0	1	JGAF	
CCCN(C(=O)CC(=O)O)C1=C(C)C[C@H](c2ccccc2)N(Cc2ccc(C(=N)N)cc2)C1=O	28869561	QMPGLIUGJCHOBS-OAQYLSRUSA-N	462.550	3.432	0	1	JGAF	
CN(Cc1cc(F)ccc1Br)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	34643067	KUZGIDDLUQXIMB-LJQANCHMSA-N	455.278	3.478	0	1	JGAF	
COC(=O)/N=c1/[nH]c2ccc([C@]3(O)c4ccccc4C(=O)N3c3c(F)cccc3F)cc2[nH]1	38216965	ASSSQRBNSPEOFK-QHCPKHFHSA-N	450.401	3.295	0	1	JGAF	
C[C@@H]1CN(CC(F)(F)c2cccnc2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1	40950118	BCKFFQISRMBMLR-BEFAXECRSA-N	493.498	3.338	0	1	JGAF	
O=S(=O)(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCc2ccccc2C1)c1ccc(Cl)cc1	43527017	LLAQWAVNTAWLJG-UNWVZKJWSA-N	460.043	3.387	0	1	JGAF	biogenic
OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4cccs4)s3)c(Cl)cc2Cl)[C@H](O)[C@@H](O)[C@@H]1O	71294531	NWXUAJGLVHSVCQ-RHFUSZHNSA-N	488.414	3.284	0	1	JGAF	
Cn1c(-c2noc(N3CCN(C(=O)NCC4(N5CCCCC5)CCCC4)CC3)n2)nc2ccccc21	72180125	YKAOFCCETHWGOV-UHFFFAOYSA-N	492.628	3.254	0	1	JGAF	
CC(=O)Oc1ccc(Br)cc1[C@H]1OC(c2ccc3c(c2)OCCO3)=NN1C(C)=O	73198873	XPIKDZZGTUOARA-HXUWFJFHSA-N	461.268	3.385	0	1	JGAF	
COc1cccc(OC)c1CNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccccc2)n1	82133274	ILWQTEZLFJPGMM-UHFFFAOYSA-N	475.549	3.077	0	1	JGAF	
COc1ccc(CNc2nc(N3CCN(c4ncccn4)CC3)nc3cc(OC)c(OC)cc23)cc1	82136479	CLHCMIVCBWIBSW-UHFFFAOYSA-N	487.564	3.384	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C	95679601	QLLXIIGSIJZOMW-IUKKYPGJSA-N	488.629	3.349	0	1	JGAF	
CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccccc2C(=O)O)C[C@@H]1C	95687118	YZVWCNZQOHIVOE-YYULODDRSA-N	497.592	3.349	0	1	JGAF	
CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H]1C	95794220	FCICMSAWARGRSK-ZRGWGRIASA-N	487.519	3.320	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2C1=O	95848738	WPSPVDUPZSZAGZ-UYXZNNOOSA-N	492.620	3.141	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CCN(C(=O)Nc2ccc3c(c2)OCO3)CC1	95867839	ZIEYCLUBOHDATC-LJQANCHMSA-N	478.549	3.118	0	1	JGAF	
CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccs4)cc3C(=O)N2C)O1	95892543	AADYUHWQMPUAHI-QRFRQXIXSA-N	471.579	3.297	0	1	JGAF	
O=C(c1nn(-c2cccc(-c3cccnc3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1	112940588	BSQLGIZDXTZOLY-UHFFFAOYSA-N	486.553	3.361	0	1	JGAF	
CC[C@@H]1C[C@]2(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C[C@@H](N[C@@H]3CCOC[C@@H]3OC)C[C@@H]2O1	169706007	PWUWHWVTTQBHPZ-WLUDWXDSSA-N	497.558	3.095	0	1	JGAF	
CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3C3=C[C@@H](O)OC3=O)[C@]12C	299848173	SVRPSXBTKQXRLR-VYOOLJFWSA-N	486.605	3.475	0	1	JGAF	
CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(Cl)cc2F)C1	299874055	AUEOUFMTBHSBBJ-ODOSVJCGSA-N	472.948	3.374	0	1	JGAF	
CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1	299887286	YOSVIEKHEVBPCL-PFBJBMPXSA-N	491.632	3.419	0	1	JGAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCN(C)CC3)nc3ccc(C)cn3c1=O)CC2=O	587486361	UBFADYDIRACEQQ-OAQYLSRUSA-N	462.550	3.119	0	1	JGAF	
CCN(CC)c1ccc(-c2nn(-c3ncc(F)c(N4CCOCC4)n3)c(=O)c3ccccc23)c(O)c1	587667994	XBZXUHOZQWYKIR-UHFFFAOYSA-N	490.539	3.370	0	1	JGAF	
CN1CCN(c2ccc([C@@]3(C)c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)s2)CC1	963136558	GDEQHWHYZHPIDA-QRQCRPRQSA-N	478.640	3.466	0	1	JGAF	
CC(=O)OCCCCCCCCCCCCCCCCNC(=S)N1C[C@H](O)[C@@H](O)[C@@H]1CO	1772578294	VFFKFXDQHPLRHS-VABKMULXSA-N	474.708	3.284	0	1	JGAF	
O=C(c1ccc(Cl)cc1-n1nccn1)N1CCOC[C@H]1Cc1cc(-n2nccn2)ccc1Cl	1772605011	AOIUNCRFTKYDNL-GOSISDBHSA-N	484.347	3.239	0	1	JGAF	
COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1	1857744873	ZFPJZRYADOACEZ-KRWDZBQOSA-N	456.442	3.284	0	1	JGAF	
C[C@@H]1CC2=C3C1=C[C@]1(C)C[C@H](O)[C@](C)(C[C@H](O)[C@H](O)[C@](C)(O)CO)[C@@H]1[C@@H]3CCC2=CCl	2356472739	HHVGBLVBIJTWJG-NOBUEXNESA-N	453.019	3.044	0	1	JGAF	
COc1cc(C[C@H](CO)C(=O)C[C@H](O)[C@@H](Cc2cc[nH]c2)Cc2ccc(O)c(OC)c2)ccc1O	2356623108	BJYIPNSYFGVQPI-LGVFNWMJSA-N	483.561	3.016	0	1	JGAF	
Nc1cc(C(=O)Nc2ccc(C3=NCCCN3)cc2)ccc1C(=O)Nc1ccc(C2=NCCCN2)cc1	1694051	ZOUFJNZADQAIDQ-UHFFFAOYSA-N	495.587	3.253	0	1	JGAF	
COCCNC(=O)C[C@@H]1c2nc(Nc3cccc(O)c3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	3841658	DWSAVMVUKABSNK-IGDHQNPBSA-N	489.638	3.161	0	1	JGAF	biogenic
CN(C)CCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@@H]2NC(=O)Cc1cccs1	12531531	NVZDYGTZEJSYLO-WNLYKICVSA-N	463.688	3.201	0	1	JGAF	biogenic
COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1	25562607	AIODKQYYALFNGH-PQMNFKMDSA-N	466.284	3.129	0	1	JGAF	
COc1cc([C@H]2C3=C(COC3=O)Cc3cc(OC(C)=O)c(OC(C)=O)cc32)cc(OC)c1OC	26668632	WBJKURGFUQSMSB-JOCHJYFZSA-N	468.458	3.104	0	1	JGAF	
O=C(NCCN1CCN(C[C@@H]2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1	40406765	SJTUPIJPFNBFHK-JOCHJYFZSA-N	474.561	3.061	0	1	JGAF	
COC(=O)Nc1ccc([C@H](NC(=O)c2ccccc2)C(=O)O)cc1I	40753442	WBRCEWIGLRZLNL-AWEZNQCLSA-N	454.220	3.025	0	1	JGAF	
O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1	43527405	OMYTUFZJJPYQTL-TYBLODHISA-N	451.590	3.480	0	1	JGAF	biogenic
COc1ccccc1CNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	82196954	WPFXDUWLQDJRMS-ISKFKSNPSA-N	474.561	3.034	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(C)=O)[C@@H](C)CO3)cc1	95687953	WHGLPGVSURLXNM-RPPIVITFSA-N	497.592	3.300	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(F)cc2)Oc2ncc(-c3cncnc3)cc2C1=O	95700550	NIPHEDWMGMRCQW-YTZAWJCFSA-N	479.556	3.030	0	1	JGAF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@H]2CCCN2C)OCc2ccccc2-c2ccccc2C1=O	95872927	PIMBJQHAALXIRA-GOFZDKTCSA-N	493.648	3.264	0	1	JGAF	
CCC(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)NCc3ccc(Oc4ccccc4)cc3)CC[C@H]21	95886926	KQYBQJLCTNVZAB-HVHOJJEHSA-N	482.577	3.031	0	1	JGAF	
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1F	95901258	PQGDHXQAWUKBGY-IGGQGXQVSA-N	468.525	3.265	0	1	JGAF	
CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H]1CN(c1ncc(OCc3ccc(S(C)(=O)=O)cc3)cn1)C2	101677695	WZLWVBSNBCURMT-QZTJIDSGSA-N	474.583	3.047	0	1	JGAF	
Cc1cc(C(N)=O)ccc1C(=O)NC1C[C@@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCc2ccccc2)cn1	103025204	DTDXCQIRLPGBGR-ZEQRLZLVSA-N	497.599	3.349	0	1	JGAF	
COc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4cc(C(F)(F)F)ccn4)[C@H]3C2)c1	116824778	PCVRBMOCOCUDDO-LIRRHRJNSA-N	458.444	3.041	0	1	JGAF	
COc1cc(F)ccc1Oc1nc2ccccc2nc1C(=O)Nc1cccc(S(N)(=O)=O)c1	143215812	OYIUBLIVWYICST-UHFFFAOYSA-N	468.466	3.470	0	1	JGAF	
O=C(O)CC[C@H](NC(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@@H](CC(=O)O)C1	144446487	XTHLTIMASWPNRH-REWPJTCUSA-N	480.561	3.349	0	1	JGAF	
NC(=O)C1CCN(c2ccc(CN(CC(F)(F)F)S(=O)(=O)Cc3ccccc3)c(F)c2)CC1	147284583	VVHJPMPUKSISQG-UHFFFAOYSA-N	487.519	3.422	0	1	JGAF	
Cn1ccc([C@@H](NC(=O)N2CCc3cnc(NC4CCOCC4)nc3C2)c2ccc(Cl)c(F)c2)n1	202118569	LOFLMBWXUBQFHW-QFIPXVFZSA-N	499.978	3.451	0	1	JGAF	
COc1ccc2c(c1)C(=O)N[C@H](C(=O)NC1(C#N)CC1)Cc1ccc(c(Cl)c1)OC/C=C/CO2	205113209	PCCKDNLHJZXPAW-NUALSEBGSA-N	481.936	3.189	0	1	JGAF	
Cc1cc(C(=O)N2CCOC[C@H]2Cc2ccc(C)c(-c3ncon3)c2)c(-n2nccn2)cc1C	205660140	DLTFUAAXCYAOLA-HXUWFJFHSA-N	458.522	3.326	0	1	JGAF	
COc1ccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@H]3COc4ncccc4O3)nc2=O)cn1	220077577	RPRGAGKIFYZYNY-IBGZPJMESA-N	470.485	3.151	0	1	JGAF	
Cc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1C[C@@]1(C)[C@H]2CC(=O)[C@H]2C[C@@H](O)[C@H](O)C[C@@]21C	238768125	AQLQWFQVCAAISM-UUSUQMGHSA-N	455.639	3.214	0	1	JGAF	
C[C@@H]1[C@H](NC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)C[C@H]2C[C@H]1C2(C)C	299887487	YYEWZHYGDPLPOY-HUTAIMMRSA-N	462.594	3.463	0	1	JGAF	
COc1cc2c(cc1OC)[C@](C)(CC(=O)NCc1ccco1)N(C(=O)c1ccccc1N)CC2	963147439	XWLVLGVPCFNCTF-SANMLTNESA-N	463.534	3.499	0	1	JGAF	
Cc1cc(C(=O)NCC(=O)O)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl	1857544889	SSFNHDWHXNAGPB-UHFFFAOYSA-N	456.851	3.344	0	1	JGAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CC(C)C)C(=O)N[C@H](CO)Cc1ccccc1	2356432319	XOLZLJOTZOOONX-CIMCOABOSA-N	495.664	3.011	0	1	JGAF	
CCC(=O)O[C@@H]1[C@H](C)C[C@@]2(O)[C@@H](OC(C)=O)[C@@H](C)C=CC(C)(C)C(=O)C[C@@H](O)C(C)=C[C@H]12	2356504675	AHFHWXQKQDAWMI-DUQNNMCNSA-N	450.572	3.126	0	1	JGAF	
COc1cc([C@H](O)[C@H](COC(C)=O)Oc2ccc(C=CCOC(C)=O)cc2OC)ccc1O	2356566866	XXKBESZHSXGRQS-ZEQRLZLVSA-N	460.479	3.030	0	1	JGAF	
CC(=CC=C[C@H](C)CC(C)(C)[C@@H]1O[C@H](C)[C@H](O)[C@@H]1C)[C@@H]1O[C@H](CC(=O)O)C[C@@H](O)[C@]1(C)O	2356803733	XJFIRHCAKJOGKG-YWKVQCGMSA-N	454.604	3.070	0	1	JGAF	
COc1ccccc1-c1ccnc(N[C@@H]2CO[C@@H]3[C@@H](NC(=O)Nc4ccc(C(C)=O)cc4)CO[C@@H]23)n1	2356848948	PKBLVUKPUPVGFV-AWAHEQQVSA-N	489.532	3.123	0	1	JGAF	
CCOC(=O)c1ccc(NC(=O)C[C@H]2SC(NN/C=C3\C=Nc4ccccc43)=NC2=O)cc1	100491878	DKZKNCQNXBFTCF-OCKXMSAZSA-N	463.519	3.041	0	3	JGAF	
COCCCNC(=O)c1ccc2c(c1)[C@H](NCc1ccc(OC)cc1)CC1(CCN(C(C)=O)CC1)O2	2491875	SSVWXGZPGOFDHD-RUZDIDTESA-N	495.620	3.456	0	1	JGAF	
Nc1ncnc2nc(-c3ccc(N4CCC[C@H]4CO)nn3)cc(-c3cccc(Br)c3)c12	13538456	IOZYHUPKFFFKEA-HNNXBMFYSA-N	478.354	3.455	0	1	JGAF	
COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3S(=O)(=O)c1ccc(C)cc1	13681397	HONZOYANONDYOS-MIZPHKNDSA-N	456.564	3.064	0	1	JGAF	
COc1cc([C@H]2Oc3c(O)cc([C@H]4CC(=O)c5c(O)cc(O)cc5O4)cc3[C@@H]2CO)ccc1O	14709125	AQRHXQBZDLTXPO-PFTWBPNJSA-N	466.442	3.434	0	1	JGAF	endogenous,in-man
CC[C@H](C)CC(=O)O[C@@H]1C=C2C(COC(=O)CC(C)(C)O)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@@]12CO2	14771228	OOOMMEPVIHNIQK-XSNKXJGVSA-N	494.581	3.193	0	1	JGAF	endogenous,in-man
COc1cc2c(c(OC)c1OC)-c1ccc(N3C[C@H](C)O[C@H](C)C3)c(=O)cc1[C@H](NC(C)=O)CC2	15957380	WTMHRKQOXGBBNU-VWKPWSFCSA-N	482.577	3.477	0	1	JGAF	biogenic
O=C1[C@H]2C3CCC(CC3)[C@H]2S(=O)(=O)N1CCCCC1CCN(c2cncc(Cl)n2)CC1	25983457	PNEZNKCZOFEWRP-ZHAWHOEGSA-N	467.035	3.494	0	1	JGAF	
CCN([C@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)cn2)C1)S(=O)(=O)c1cn(C)cn1	28816004	IBJLZYJYUAAMNF-DEOSSOPVSA-N	490.633	3.463	0	1	JGAF	
COc1ccc(S(=O)(=O)N(Cc2cccnc2Br)[C@@H](C(=O)O)C(C)C)cc1	28865141	UEVLLYXFWPWEDN-MRXNPFEDSA-N	457.346	3.153	0	1	JGAF	
C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1	82197113	HTBCSBHPSLNULM-VMXCDNDUSA-N	450.579	3.421	0	1	JGAF	
C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O)CC(C)(C)C	82236762	HCAPWDLKBNDELR-YLJYHZDGSA-N	493.048	3.014	0	1	JGAF	
O=C(CCc1ccccc1)N[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5	87723594	SODRQESUEWMWQE-RWRBCRFISA-N	474.601	3.074	0	1	JGAF	
CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]1C	95686898	AYLDANDZXGWMOU-STSQHVNTSA-N	488.629	3.351	0	1	JGAF	
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccccn1)CC31CCN(C(=O)C2CC2)CC1	95793639	GVLOLIMUWALMEQ-QFIPXVFZSA-N	474.561	3.031	0	1	JGAF	
CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)C5CCCCC5)C[C@@H]34)cc2)c1	95797513	IWDQWLXVEJALSO-OHSXHVKISA-N	489.616	3.133	0	1	JGAF	
COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(cccc3N(C)C)C(=O)N([C@@H](C)CO)C[C@H]2C)cc1	95859929	VOLWMNYWHGFNTD-IEGUWTFLSA-N	484.597	3.145	0	1	JGAF	
CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1	95888089	IXRCFMPTAPNMLY-KAGYGMCKSA-N	484.528	3.377	0	1	JGAF	
CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1	95888092	IXRCFMPTAPNMLY-DWLFOUALSA-N	484.528	3.377	0	1	JGAF	
Cc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@H](NC(=O)Nc2cccc(Cl)c2)[C@@H](CO)O1	95907939	APSVDPZHEKUSQF-SLFFLAALSA-N	482.002	3.047	0	1	JGAF	
Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)N(C3CC3)C(=O)[C@H]24)cc1C	101198472	KGCNAULEANMBFN-DUIXUAKFSA-N	491.632	3.496	0	1	JGAF	
C[C@@H]1CN(Cc2c[nH]nc2-c2cc(C(=O)N(C)C)c[nH]2)CCN1c1ccc(C(F)(F)F)cn1	115170246	GPPHWEXEFZKXIU-CQSZACIVSA-N	461.492	3.231	0	1	JGAF	
CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4CCN(C(C)=O)CC4)cc3)oc2c1	139469897	JAAVXQMZVKJXIV-LJQANCHMSA-N	489.576	3.288	0	1	JGAF	
Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1	142569862	CBFVEIDAVVTRFQ-HNAYVOBHSA-N	453.371	3.484	0	1	JGAF	
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NCC2CCCC2)C(C)C)ccc1OC	143557815	NXHIYVQFVXPYEZ-XZOQPEGZSA-N	461.647	3.329	0	1	JGAF	
C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C\CC/C=C/C=C/[C@@H]1C	195269681	OYOKHBHOTQDIPM-KVAQFXQRSA-N	457.567	3.342	0	1	JGAF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)cc(F)c2[nH]1	586937029	PXSPCRRHXTVGMT-AWEZNQCLSA-N	480.370	3.463	0	1	JGAF	
Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	587120945	KGPIEOZBGPGMEP-UHFFFAOYSA-N	493.389	3.280	0	1	JGAF	
CC[C@@H](c1nc2cc(OC)c(C(=O)OC)cc2[nH]1)n1cc(I)c(C)n1	587185324	RTLWYCLXCXFDEI-AWEZNQCLSA-N	454.268	3.467	0	1	JGAF	
O[C@@](CN1CCC(c2nc(-c3cccs3)no2)CC1)(Cn1cncn1)c1ccc(F)cc1F	653757141	QGIJHTIVEGZINJ-QFIPXVFZSA-N	472.521	3.435	0	1	JGAF	
COC(=O)C1=NN(c2ccc(OC)cc2)C=C[C@]12c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N21	962664752	KJYHGYNXDVAQLC-SVBPBHIXSA-N	486.528	3.100	0	1	JGAF	
CCOC(=O)c1ccccc1[C@]1(C(C)(C)CC)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963210402	ZUYQFQGQAZFZPN-CUVVAGTFSA-N	464.566	3.024	0	1	JGAF	
CCN1CCc2c(sc(NC(=O)Nc3ccc(I)cc3)c2C(N)=O)C1	1772572194	PSNBUTKPBLUDOZ-UHFFFAOYSA-N	470.336	3.474	0	1	JGAF	
C[C@H](C(=O)N[C@H]1C[C@H]1C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3F)C2)cc1	1772582034	JLJMIJMPDKHDQR-GJJHYRHESA-N	472.561	3.051	0	1	JGAF	
CCOC(=O)c1ccc(C[C@@H](CCC(=O)NOCc2ccc(OC(C)=O)cc2)C(=O)O)cc1	1772589539	VRXBHERAAJKERJ-HXUWFJFHSA-N	457.479	3.060	0	1	JGAF	
CC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(C(=O)c2ccc(-n3cc(CO)cn3)nc2)c1F	1772611700	PCWRIPJTLIRQKP-SCLBCKFNSA-N	473.936	3.088	0	1	JGAF	
Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)N4CC[C@H](O)C4)CC3)s2)cc1	1857635040	QJEVQHLBNHOTDQ-NRFANRHFSA-N	466.611	3.059	0	1	JGAF	
C[C@H](Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC(=O)N1c2ccccc2C=Cc2ccccc21	1857769065	HBCGZIVOWNWVLL-MRXNPFEDSA-N	457.490	3.281	0	1	JGAF	
CC(C)c1ccc(CC(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)cc1	61896035	SAYDUFXDOMMBKE-QHCPKHFHSA-N	480.533	3.450	0	3	JGAF	
COCCNC(=O)C[C@@H]1c2nc(-c3ccccc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222535	HZBJUZYHTSVFFB-IGDHQNPBSA-N	458.624	3.378	0	1	JGAF	biogenic
O=C(Nc1ccccn1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1	34874403	XTANQZHSXMDLMO-UHFFFAOYSA-N	456.428	3.105	0	1	JGAF	
Cc1cc(NC(=O)NCCN2CC[C@H](NS(=O)(=O)c3ccccc3Cl)C2)c2ccccc2n1	38391267	QJBQEYMBHRFNCU-KRWDZBQOSA-N	488.013	3.371	0	1	JGAF	
CC(C)[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)NCc2ccccc2CC(=O)O)c1	40894041	STMBLQPMWPNNIU-SANMLTNESA-N	489.572	3.462	0	1	JGAF	
CS(=O)(=O)Nc1cc(OCCN2CCC(Cc3ccc4c(c3)NC(=O)CC4)CC2)ccc1F	49052021	QDSGHUPQZUYWDF-UHFFFAOYSA-N	475.586	3.415	0	1	JGAF	
NCCCNC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)sc2c1CCCC2	58638867	PLZLSUZBJUOGBC-UHFFFAOYSA-N	483.560	3.438	0	1	JGAF	in-vitro
CCN(Cc1ccncc1)C(=O)CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1	71329956	NMSVKLQQOOWLRV-UHFFFAOYSA-N	494.043	3.350	0	1	JGAF	
Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2)cn1	71330854	HGQHCYUSXPTRID-UHFFFAOYSA-N	453.510	3.191	0	1	JGAF	
O=C1CCCN1CCn1c(=O)c(NCc2cc3ccccc3o2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	82204913	DKDPCORCYNPIQL-NRFANRHFSA-N	499.571	3.028	0	1	JGAF	
CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1[C@@H](C)CC	82235468	NFXBOCCRUMWNSX-ZTCOLXNVSA-N	486.657	3.283	0	1	JGAF	
CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CC(C)C	82236604	SNOKLTKVFOCGGY-RTWAWAEBSA-N	493.048	3.156	0	1	JGAF	
CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccccc3OC(F)(F)F)CCCCC2)CC1	95581790	ZJPOIUAPFIZXRO-UHFFFAOYSA-N	491.576	3.375	0	1	JGAF	
COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)N(C)C[C@H](C)[C@H](OC)CN(C)C3=O)c1	95691664	VOXXDJJXVVGJRQ-LLJLJFOGSA-N	469.582	3.383	0	1	JGAF	
CCC(=O)N1CC2(CCN(Cc3nccs3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO	95864753	ZMVHINHBOLYXGX-FQEVSTJZSA-N	468.623	3.463	0	1	JGAF	
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(C(=O)C2CC2)C[C@H]1C	95868177	GMSPGMPHRJPROC-SIFCLUCFSA-N	499.530	3.320	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1	95900762	HFXZOAOZNJYYEY-CXJARPSQSA-N	469.513	3.380	0	1	JGAF	
Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(Br)cc4)cs3)cccc2n(C)c1=O	141969170	NIVMPNIOANBDGM-UHFFFAOYSA-N	485.363	3.304	0	1	JGAF	
C[C@@]1(C(=O)NC[C@@H]2CC(Br)=NO2)CCCN1C(=O)OCc1cnc2ccccc2c1	299818721	AKKPSAXXRPMPRU-KKSFZXQISA-N	475.343	3.339	0	1	JGAF	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3c(Cl)ccnc3[nH]2)cc1	586933408	ODZOUTMMFSKPQX-UHFFFAOYSA-N	469.910	3.355	0	1	JGAF	
COC(=O)c1cc2[nH]c([C@@H](N)c3cc(OC)c(OC)cc3Br)nc2cc1OC	586976553	VWUHNRWFQHHIJH-KRWDZBQOSA-N	450.289	3.186	0	1	JGAF	
CC(C)(C)OC(=O)Nc1nnc(Cc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)s1	587023858	KTAGVMZTXXUGRN-UHFFFAOYSA-N	463.463	3.646	0	1	JGAF	
C/C=C(\NOC/C=C/Cl)[C@@H]1C(=O)C[C@@H](C2CCOCC2)c2cc3c(O)nc(O)nc3nc21	587369239	WNLKSEUGQWWJPC-MOHILFBBSA-N	460.918	3.180	0	1	JGAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(O)nc(=O)n(Cc3ccccc3)c2N)N1	587755902	BMCZYSZNWTUREL-BBATYDOGSA-N	459.319	3.105	0	1	JGAF	
CN1C(=N)N[C@](C)(c2sc(-c3ccc(-c4nnc(C5CC5)o4)[nH]3)cc2Cl)CS1(=O)=O	1772623178	VWTWKRSVXWCXHX-SFHVURJKSA-N	466.976	3.339	0	1	JGAF	
Cc1csc(C2=C(O)CN(c3ccc4c(c3)OCCOCCOCCOCCO4)C2=N)n1	1779851162	XMOVLPZAQNLVRW-UHFFFAOYSA-N	461.540	3.039	0	1	JGAF	
O=C(CSc1nnc(Cn2ccsc2=O)n1CCCc1ccccc1)NC1CCCC1	1857609533	GNGYJBYKTRAZPJ-UHFFFAOYSA-N	457.625	3.333	0	1	JGAF	
CC1=CC(C)(C)[C@@H]2O[C@]3(O)CC[C@]4(C)[C@H](c5ccco5)O[C@@]5(C(C)C)C[C@H]4[C@@]34O[C@@]1(O)[C@@]2(O)[C@@H]4O5	2356431462	RQPCTKKIUSBBLR-JUPHBVBGSA-N	488.577	3.171	0	1	JGAF	
COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2C[C@]3(O)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O	2356700390	LBCMMCVJWBRFPN-GSRFGAFYSA-N	484.545	3.335	0	1	JGAF	
CC1=C[C@H](CNC(=O)c2cccnc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1	2356845722	HSSRGPSDGIOIEV-GVAUOCQISA-N	476.645	3.363	0	1	JGAF	
O=C(Cc1ccccc1)N1CCC[C@@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1	13083914	MCGNVSJANBFANW-OAQYLSRUSA-N	480.590	3.470	0	3	JGAF	
O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F	767632	PNSMHVNOVZGEBW-CMKODMSKSA-N	474.330	3.465	0	1	JGAF	
CCCCc1nn([C@@H]2CCC[C@H]2O)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	13832693	IGJPOVOJDKIXNG-FGZHOGPDSA-N	459.554	3.369	0	1	JGAF	
COc1cc([C@H]2Oc3c(O)cc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)cc3[C@@H]2CO)ccc1O	14709120	AQRHXQBZDLTXPO-IJHUGTEESA-N	466.442	3.434	0	1	JGAF	endogenous,in-man
NCCCCC[C@H](O[P@](=O)(O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O	26253790	SSNRAJBRLGBRNJ-PMACEKPBSA-N	454.504	3.175	0	1	JGAF	
C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](C[C@H]2O)C3(C)C)CCN1c1ccc(C(F)(F)F)cn1	40401479	ZNGVTBVYSZJBBY-DKYLXPRQSA-N	461.550	3.128	0	1	JGAF	
O=C(CN1CC[C@H](NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F	43019460	IYGIXVNAMZPBDK-AWEZNQCLSA-N	474.945	3.134	0	1	JGAF	
CCCNc1nc(C)cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(CC)c4c3F)CC2)n1	71330556	AMDSHAJFZBEWQZ-UHFFFAOYSA-N	486.523	3.245	0	1	JGAF	
C/C(=C/Cc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)O[C@@](C)(CO)C=C3)CO	71334425	KUZOHQFKZOINRC-OEKQNDFXSA-N	452.459	3.215	0	1	JGAF	
Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NC[C@@H](C)O	82219778	YNINATXURRNIAY-WTNAPCKOSA-N	469.582	3.327	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)cnc2O[C@H]1CN(C)CC1CC1	95727520	NIIMUHIBRVRYDP-CEYNDMKZSA-N	494.636	3.012	0	1	JGAF	
COc1ccccc1CN1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N(C)C	95879180	PBPQVSXDTLGPLF-AAOIWRJWSA-N	477.605	3.066	0	1	JGAF	
CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NC[C@@H](O)c1ccccc1	96921496	ALOQZUDFDZKOBI-FCHUYYIVSA-N	457.596	3.238	0	1	JGAF	
CN(C)S(=O)(=O)C12CC3C[C@H](C1)C(NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@H](C3)C2	101102536	VJHGNFUYSRHHAB-VGJXUBOBSA-N	455.020	3.452	0	1	JGAF	
CCCCNc1ncc(C(=O)Nc2ccc(CN3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1	103239220	FJWZASZEWLWFRB-GRGXKFILSA-N	482.629	3.489	0	1	JGAF	
COc1ccc(Cn2cc(CNC(=O)c3cccnc3Nc3ccc(OC)cc3OC)nn2)cc1	169352346	PDNLSMXNHLJYBQ-UHFFFAOYSA-N	474.521	3.421	0	1	JGAF	
CN1CCC2(CC1)C(=O)Nc1cc(-c3ccc4n[nH]c(Cc5ccc6ncccc6c5)[n+]4n3)ccc12	169726233	MVIMXDVFHBYXHX-UHFFFAOYSA-O	476.564	3.265	0	1	JGAF	
OC[C@H]1O[C@@H](c2cc(Cc3ccc(C4CCCC4)cc3)c(Cl)c3c2CCO3)[C@H](O)[C@@H](O)[C@@H]1O	206065763	DDNVQOAZSNCRND-TXKDOCKMSA-N	474.981	3.038	0	1	JGAF	
O=C(NS(=O)(=O)N1CCOCC1)c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F	216202149	HWCFEZOILSOMPD-UHFFFAOYSA-N	486.993	3.381	0	1	JGAF	
CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nc(=NCCO)[nH]cc2O)cc1	474609094	ODVSNAQMQCAWDJ-UHFFFAOYSA-N	476.986	3.427	0	1	JGAF	
COC(=O)c1cc(Br)c2[nH]c(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)nc2c1	587204236	WROIUQOMZPMRRM-HNNXBMFYSA-N	476.283	3.034	0	1	JGAF	
O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc(Br)c(F)c(F)c2[nH]1	587227811	YLKWBBLXEBEEGI-UHFFFAOYSA-N	453.243	3.146	0	1	JGAF	
COC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587607182	GMTHVHPTLBSUNU-OFVILXPXSA-N	462.410	3.110	0	1	JGAF	
Cn1c(SCCCN2C[C@H]3CCN(c4ccc(F)cc4)[C@H]3C2)nnc1-c1ccn(C)c(=O)c1	653725062	XRJAGLUSGLFLQK-NQIIRXRSSA-N	468.602	3.013	0	1	JGAF	
CCOC(=O)[C@@]1(C)CN(C(=O)OC(C)(C)C)C[C@@]12NCCc1cnc3c(OC)cccc3c12	963044737	CINIIOQZRYLZDH-RPBOFIJWSA-N	455.555	3.405	0	1	JGAF	
CCOC(=O)c1nn(C)c2c1CCC[C@]21N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963187902	UAVJZNRUKOPTFV-FOIQADDNSA-N	471.863	3.448	0	1	JGAF	
CC(=O)N1CCC(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)CC1	1772577029	KPZDXLWKLYSPGV-MRXNPFEDSA-N	452.584	3.349	0	1	JGAF	
COc1cc(N(Cc2cc(F)cc3c2OCOC3)CC2CC2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O	1772588923	REIBWCCORWBRBI-OALUTQOASA-N	456.470	3.416	0	1	JGAF	
Cn1nncc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)c(F)c2)c1	1772643365	QLDBZDCITJDTED-HXUWFJFHSA-N	466.904	3.382	0	1	JGAF	
CCOC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](c2nnnn2C(C)(C)C)N2CCOCC2)n1	1857564152	YFCUHSDPJUGLHZ-NRFANRHFSA-N	463.542	3.056	0	1	JGAF	
COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3cccc4cc[nH]c34)nn2C)cc1	1857590677	SKDFOQGIQRRSFP-OAHLLOKOSA-N	480.546	3.006	0	1	JGAF	
COc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)c(OCc3cc(OC)ccc3OC)c2)cc1	1857640038	HYGSMGQYCBXBSS-UHFFFAOYSA-N	472.519	3.191	0	1	JGAF	
Cc1ccccc1Cn1cc(CN2[C@@H](C)COc3cc(Br)ccc3S2(=O)=O)nn1	96020666	WIPAPAWQMYHKBY-HNNXBMFYSA-N	477.384	3.369	0	3	JGAF	
O=C(O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	13438715	OSOUXNDWVSWDJT-ROUUACIJSA-N	489.352	3.098	0	1	JGAF	
CN(C)CCc1c(C(=O)NCc2ccccc2)[nH]c2ccc(CCN3C(=O)[C@@H]4CCCN4C3=O)cc12	13557215	HQSASRYAVAUFDD-DEOSSOPVSA-N	487.604	3.171	0	1	JGAF	
Cn1c(=O)[nH]c2nc3ccc(OCCCC(=O)N4CCN(CC5CCCCC5)CC4)cc3cc21	13725905	KTPVZTFYQSNBBA-UHFFFAOYSA-N	465.598	3.298	0	1	JGAF	
Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)N[C@@H]4CCCc5ccccc54)CC3)ccc2s1	22932431	OUFHJIALJMVNNT-ZJSXRUAMSA-N	494.661	3.156	0	1	JGAF	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1)[C@@H]1C=C[C@H]31	28772145	BAGRNOLJNGNKJI-ZUYVPRDGSA-N	451.998	3.461	0	1	JGAF	
Nc1nccc2ccc(OCCN3Cc4cc(-c5ccccc5S(N)(=O)=O)ccc4C3=O)cc12	29398914	RERMKTBMBDUSKU-UHFFFAOYSA-N	474.542	3.166	0	1	JGAF	
COc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Oc2ccc(Cl)cc2)CC1	40410789	AJINXZNAEJACDH-FQEVSTJZSA-N	496.995	3.449	0	1	JGAF	
CNC(=O)/C=C(\c1ccc(C)cc1)c1ccc2nc(NCC(=O)NC)c(-c3ccc(F)cc3)n2n1	40897455	XTYBMHXOLVOXII-XSFVSMFZSA-N	472.524	3.179	0	1	JGAF	
CS(=O)(=O)c1ccc(C(=O)NC[C@@]2(C(F)(F)F)OC(=O)Nc3ccc(Cl)cc32)cc1	45284275	IVQZACOKIZTUKX-QGZVFWFLSA-N	462.833	3.493	0	1	JGAF	
O=C(CC(=O)Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N/C=C/c1ccccc1	45301139	FJFOJWLULNJRDU-TVXVBNPNSA-N	471.513	3.228	0	1	JGAF	
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(CCCCOC)c1)C(C)C	62188909	VJOSOVQVENJMHT-QDSKXPNFSA-N	493.689	3.146	0	1	JGAF	
C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCCC[C@@H]1c1ccc(Cl)cc1)c1ccc(-n2cccn2)cc1	71341968	JSERLHVWMSVIHR-SFUZCSOBSA-N	496.995	3.179	0	1	JGAF	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)Cc1cccc(OC)c1)C3	82196198	FQUSMHPYVGVBNB-UHFFFAOYSA-N	492.498	3.002	0	1	JGAF	
CC(C)(NC(=O)OCc1ccccc1)c1nc(O)c(O)c(C(=O)NCCc2ccc(F)cc2)n1	95560175	NRBMXNLICJNOER-UHFFFAOYSA-N	468.485	3.161	0	1	JGAF	
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]21C	95635969	IXVMHGVQKLDRKH-BNMNIYNZSA-N	480.686	3.390	0	1	JGAF	in-vitro
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)CC1CCOCC1	95700637	SDCWBLAJCYAZPV-XHNVNVPESA-N	485.600	3.466	0	1	JGAF	
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1	95902007	CCIDSNZUNACLPU-RIPRBREISA-N	465.550	3.167	0	1	JGAF	
CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N[C@H]4CCC[C@H](C)[C@@H]4C)CC3)cc2C[C@@H]1C	103738105	HGVGEQWWCDXFSL-ORQYLMBXSA-N	475.655	3.326	0	1	JGAF	
CC1CCN(C(=O)[C@@H](CCn2cccc2)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1	115832254	RVJBPCUWQVZYTR-GOSISDBHSA-N	473.426	3.373	0	1	JGAF	
C[C@H](NC(=O)[C@@H]1[C@H](O)CCN1C(=O)Nc1cn(C(N)=O)c2ccccc12)c1cccc(Cl)c1F	148209937	SNVRKUQAZASNBP-UOXRKKOCSA-N	487.919	3.205	0	1	JGAF	
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccc2-c2cnccn2)CC1	169322342	KNKTYPKEJWBTHV-UHFFFAOYSA-N	467.957	3.367	0	1	JGAF	
COc1ccc([C@H](NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2cnn(C)c2)cc1C#N	205063964	AXBNQVRKOPSLOT-VWLOTQADSA-N	497.559	3.354	0	1	JGAF	
O=C(Nc1cnn(Cc2ccccc2)c1)c1ccc2cc3n(c2c1)CC1(CCNCC1)CNC3=O	218272148	LCXZRTWEJPYHPV-UHFFFAOYSA-N	468.561	3.252	0	1	JGAF	
CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)C1	299884868	UPBVCVMGGLFQOR-NJDAHSKKSA-N	483.565	3.205	0	1	JGAF	
Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2ccc(Br)cn2)C3)n1	473180478	SZUOJINYASMROO-PVAVHDDUSA-N	469.343	3.200	0	1	JGAF	
Cc1c(Br)ccc2[nH]c(-c3nn(CC(=O)O)cc3I)nc12	587186235	SIBWGWUNYFKPNP-UHFFFAOYSA-N	461.057	3.187	0	1	JGAF	
CCOC(=O)[C@H](C(C)=O)[C@H](C(=O)OCC)[C@]1(C)c2ccsc2CCN1Cc1cccn1C	962394768	BFSVLVNBSPORMU-LGVFNWMJSA-N	460.596	3.308	0	1	JGAF	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1	1772621728	RNAHUHJKMGKXCE-QAQDUYKDSA-N	479.610	3.192	0	1	JGAF	
CC(C)Cc1cc(CNC(=O)[C@@H]2[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]32)nn1-c1ccccc1	1857547650	AWLQMQFWSWAXDJ-LNWKWYTESA-N	478.618	3.254	0	1	JGAF	
Cc1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)n(Cc2csc(N3CCCCC3)n2)c1	1857547894	MFCDIPLQMZTZNR-UHFFFAOYSA-N	459.597	3.191	0	1	JGAF	
Cc1cc(C(c2ccc(O)cc2)c2ccc(O)cc2)sc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	1857568895	BNVBUQDHZMGUKI-IBGZPJMESA-N	496.589	3.094	0	1	JGAF	
C[C@@]1(CO)[C@H]2Cc3sc(=Nc4ccccc4)[nH]c3[C@H](CC(=O)NC3CC3)[C@@]2(C)CC[C@H]1O	2356765895	XKNUSJLNUJYBFC-DNLAHJFMSA-N	455.624	3.393	0	1	JGAF	
O=C(NCc1cccnc1)c1cc([C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2F)on1	61925699	SIRURPIORRZPQH-SFHVURJKSA-N	462.478	3.194	0	3	JGAF	
COc1cc(O)c2c(c1C)C(=O)O[C@H](CO)CCC/C(S)=N/[C@H](c1nc(C)no1)CSC2	3948735	ORFLHHVSQCYYAM-ZFWWWQNUSA-N	481.596	3.405	0	1	JGAF	
CSCC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NC1CCCC1	4260508	IEXUXOIBTHSUPN-FJPMOXAOSA-N	495.711	3.309	0	1	JGAF	biogenic
COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1	4296534	DABIOTXAVASCOQ-LXBDKUERSA-N	471.941	3.186	0	1	JGAF	
NC(=O)c1cc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F	13782663	BYUFDGDDUGMMBF-UBFVSLLYSA-N	461.537	3.423	0	1	JGAF	
COc1ccc([C@@H](Cc2ccccc2)NC[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c(OC)c1	26821095	NVONZDIGDZLDEV-ZJSXRUAMSA-N	486.590	3.388	0	1	JGAF	
C[C@@H](Nc1ccccc1)C(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1	28091629	LDWRJHKSEIDIBL-HXUWFJFHSA-N	497.665	3.420	0	1	JGAF	
N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)[C@H]2CC=CCC2)cc1	28109750	IUAZNKISBNSXNX-FQEVSTJZSA-N	458.628	3.275	0	1	JGAF	
C=CC(=O)O[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3	28262919	QIYVADSQYOZVJU-RNAPXVLBSA-N	468.458	3.146	0	1	JGAF	
O=C1O[C@@H](CNC(=S)OCC(F)(F)F)CN1c1ccc(-n2nnc3ccccc32)c(F)c1	28524259	UBECGAOMUZSKRQ-LBPRGKRZSA-N	469.420	3.338	0	1	JGAF	
C[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)[C@H](O)C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C	44360196	BCZIXMFNQQMCFI-LMGJWPTFSA-N	478.670	3.239	0	1	JGAF	
OCc1cccc(-c2nc(N3CCOCC3)c3nnn(C4CCN(Cc5ccccc5)CC4)c3n2)c1	45339244	JYBBCFSRQXKJMX-UHFFFAOYSA-N	485.592	3.054	0	1	JGAF	
COc1cc(N)c(Cl)cc1C(=O)NCCN(C)C[C@H]1CCCC[C@@]1(O)c1cccc(O)c1	49803166	HFOUMBDMIJJHCK-MZNJEOGPSA-N	461.990	3.376	0	1	JGAF	
O=C(NCCO)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1	82192630	UDGNFZXHLZSVDP-UKILVPOCSA-N	474.557	3.174	0	1	JGAF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)C1CC1	95702123	OMPBOIABKLXAGH-MFEFFIJZSA-N	490.597	3.130	0	1	JGAF	
COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)C3=O)cc1	95846110	RMUSSKPHVHOYNI-DRSNIGMVSA-N	470.570	3.121	0	1	JGAF	
COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccc(F)cc1)CC31CCN(C(C)=O)CC1	95865222	XRLUHCZNEZWYBX-HSZRJFAPSA-N	479.552	3.396	0	1	JGAF	
NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@]1(CCN2CC1CC1)[C@@H]3O5	100823258	ZYESGPQRGYSCFE-ZTHQAGOMSA-N	457.574	3.074	0	1	JGAF	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C(=O)O)C(C)C	105509028	BQVNTZFDEBONBA-PCCBWWKXSA-N	491.629	3.173	0	1	JGAF	
C[C@H](O)c1nc(-c2nc3ccccc3[nH]2)c(N2CCN(C(=O)Cn3ccc4cccnc43)CC2)s1	143633057	FRHYGUPKSSETJT-INIZCTEOSA-N	487.589	3.438	0	1	JGAF	
O=C(CN1C(=O)CNC1=O)NCc1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1	145489254	SWZCZKWYPNFWHG-LJQANCHMSA-N	478.530	3.170	0	1	JGAF	
CC[C@H](C)[C@H](NC(=O)c1csc(CNC(=O)OC(C)(C)C)n1)c1nc(C(=O)OC)co1	169324663	QBDRYMQQCDBEHQ-NHYWBVRUSA-N	452.533	3.460	0	1	JGAF	
COc1cc([C@H]2Oc3cc(-c4oc5cc(O)cc(=O)c-5c(O)c4O)ccc3O[C@H]2CO)ccc1O	169716272	LFTHENPBYWXXAI-GBXCKJPGSA-N	480.425	3.116	0	1	JGAF	
COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@@H](C)C(=O)N(C)C3CCCC3)n2)cc1OC	299852049	MPEYFDCSLDLQIK-SFHVURJKSA-N	498.628	3.308	0	1	JGAF	
CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	299882876	QLESPUKGSJRUHT-FTWDPETDSA-N	498.536	3.005	0	1	JGAF	
CN(C)S(=O)(=O)c1cccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@H]4C3(C)C)[nH]c12	587241059	YDZOSJKIUIUXAY-FPULEUEGSA-N	478.615	3.368	0	1	JGAF	
COc1ccc([C@@]2(CNC(=O)CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587571873	MUMGEZFHEBCBEC-JYFHCDHNSA-N	477.469	3.239	0	1	JGAF	
Cc1c(NS(=O)(=O)c2ccc3nc(C[C@H]4CCC(=O)[C@@H]4C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	587961842	GSGPSZONULJIPO-NVXWUHKLSA-N	493.589	3.319	0	1	JGAF	
CCCN1[C@H](C)Cc2ccccc2[C@]12CN(C(=O)c1ccccc1)[C@@H](C(=O)OC)C[C@H]2C(=O)OC	963221374	AHZNCUVSOVOUFG-JCDKZXHNSA-N	478.589	3.415	0	1	JGAF	
O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)C[C@H]1c1cccc(F)c1	1772605992	HPJCQYNZUSWVPZ-INIZCTEOSA-N	475.464	3.047	0	1	JGAF	
COc1ccc(C(=O)N2CCC[C@@H](c3ccccc3-c3cnc(N(C)C)nc3)C2)cc1[C@H](O)CO	1772634055	VNDBUCLSDOZZJB-NTKDMRAZSA-N	476.577	3.264	0	1	JGAF	
COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCC(OC)CC4)C3)cc2c1	1857606735	YASBTCOBUXAXBB-QFIPXVFZSA-N	490.604	3.141	0	1	JGAF	
CN1C(=O)c2cc(N3CCOCC3)nc3c(NS(=O)(=O)c4ccc(Cl)cc4)ccc1c23	1857606772	HHKQSFONEXONKN-UHFFFAOYSA-N	458.927	3.116	0	1	JGAF	
O=C(O)c1ccc(NCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1	1857617431	YJAHMPQMCXQVOP-UHFFFAOYSA-N	494.523	3.106	0	1	JGAF	
COc1cc([C@H]2Oc3c(O)ccc(-c4oc5cc(O)cc(O)c5c(=O)c4O)c3[C@H]2CO)ccc1O	2356501915	QTUKBBWZRIDKBH-JCQPUDPBSA-N	480.425	3.206	0	1	JGAF