smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)CC1	8637230	PSDWLRVGEVNXFJ-UHFFFAOYSA-N	451.358	1.931	0	30	JDAC	
CC1(C)O[C@H]2C[C@@H]3[C@@H]4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)[C@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)C(=O)O)O1	96029923	CBSSHJZTNNYCED-FJTXUMIRSA-N	464.486	1.482	0	30	JDAC	in-vitro
COc1cc(C(Nc2ccc(S(N)(=O)=O)cc2)Nc2ccc(S(N)(=O)=O)cc2)ccc1O	3604324	XMLCDJOGFNNCSF-UHFFFAOYSA-N	478.552	1.918	0	30	JDAC	in-man
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON	223747089	VPHXOCWMUGLDHV-PMACEKPBSA-N	484.553	1.383	0	30	JDAC	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@H](O)c4ccccc4)[C@H]3SC2)s1	3914055	VDFFPBOAOLQAJV-SUYBPPKGSA-N	478.577	1.411	0	30	JDAC	in-man
CC(C)(Oc1ccc([C@H](O)c2ccc(Cl)cc2)cc1)C(=O)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	604970685	UJNGWDHZBYRDRO-QCCPZXBLSA-N	496.896	1.015	0	30	JDAC	
O=C(C[C@@H](Cc1cc(F)c(F)cc1F)NS(=O)(=O)O)N1CCn2c(nnc2C(F)(F)F)C1	35653128	AOWQKFDVSZMKPA-SECBINFHSA-N	487.382	1.450	0	30	JDAC	in-vitro
COc1ccc(S(N)(=O)=O)cc1C(=O)NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	95852133	FESZBMLFBJDIDC-UHFFFAOYSA-N	486.516	1.913	0	30	JDAC	
Cc1cccc(C(=O)O)c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(N(C)C)n1	31318724	AKTQJCBOGPBERP-UHFFFAOYSA-N	478.409	1.396	0	30	JDAC	
CCOC(=O)[C@H]1[C@H](c2cccnc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	248318077	NZHDQEHUXBPSTB-WYEAJDFLSA-N	474.354	1.629	0	30	JDAC	
O=C([C@@H](O)CO)N1CC=C(c2c(F)cc(N3C(=O)OC[C@H]3COc3ccon3)cc2F)CC1	212702682	JNSPVROPDISGLS-PBHICJAKSA-N	465.409	1.326	0	30	JDAC	
C=CCOC(=O)c1c(C(=O)O)c(C(=O)OCC=C)c(C(=O)O)c(C(=O)OCC=C)c1C(=O)O	31351896	GOTWQVHNTVYUFR-UHFFFAOYSA-N	462.363	1.810	0	30	JDAC	
O=C(CCN1C(=O)C=CC1=O)NCCOCCOCCNC(=O)O[C@@H]1CC/C=C/CCC1	2265352379	ZDSFAYZUCKCRTR-ZMXQLYDGSA-N	451.520	1.066	0	30	JDAC	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)[C@@H]1CC[C@H]2O	263589227	GYNWSIBKBBWJJW-LOBJGAPZSA-N	468.587	1.667	0	30	JDAC	
CCOC(=O)[C@H]1[C@H](c2cccnc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	248318076	NZHDQEHUXBPSTB-UPBMQRFZSA-N	474.354	1.629	0	30	JDAC	
COC(=O)c1cnc(N2CCCN(S(=O)(=O)c3cccc4nonc34)CC2)nc1C(F)(F)F	1032150	VFTFKGMCZJLVGY-UHFFFAOYSA-N	486.432	1.719	0	30	JDAC	
Cc1cc2c(OC[C@@H](O)CN[C@@H](C)CCn3cnc4c3c(=O)n(C)c(=O)n4C)cccc2[nH]1	1846193	HITMZSXZYGLDCV-HOCLYGCPSA-N	454.531	1.032	0	30	JDAC	biogenic,in-man
COC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@H](COCc2ccccc2)O[C@H](OCc2ccccc2)[C@H]1NC(C)=O	38600432	NSTACECEWGGFLK-IASNBCKYSA-N	487.549	1.957	0	30	JDAC	in-vitro
CC(=O)OC[C@H]1[C@H]2OC(C)(C)O[C@@]2(COC(C)=O)[C@H](COC(C)=O)ON1C(=O)OC(C)(C)C	2265351860	KZNIYFGKLJUVRF-OPOADAIRSA-N	475.491	1.486	0	30	JDAC	
COCCCC/C(=N/O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(C(F)(F)F)cc1	106047643	JPYDOBKDIIBGEW-JHWMPVGWSA-N	451.394	1.135	0	30	JDAC	
COc1ccc(-n2c(N)c(NC(=O)c3ccc(OC(C)=O)c(OC(C)=O)c3)c(=O)n(C)c2=O)cc1	39125231	FDZIDMAXQSOHFP-UHFFFAOYSA-N	482.449	1.230	0	30	JDAC	
Nc1nc2ncn([C@@H]3c4c(cc5ccc6cccc7ccc4c5c67)[C@H](O)[C@H](O)[C@@H]3O)c2c(=O)[nH]1	31413926	OKBCWCVUBZATIB-ZDFPQIBNSA-N	453.458	1.957	0	30	JDAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc1	263583801	AQYZPEFLVCHYQY-UHFFFAOYSA-N	481.811	1.500	0	30	JDAC	
CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@H]1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@@H]3[C@@H]5[C@H]1OC)[C@@H](O)[C@H]24	30726617	XTLROSDJDZHIIK-FQCWPTJPSA-N	479.614	1.291	0	30	JDAC	biogenic,in-vitro
CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	34108463	BHOJZVSZYFTIOZ-UNJWAJPSSA-N	494.880	1.164	0	30	JDAC	in-vitro
CCOC(=O)C(Cc1cc(=O)[nH]c2ccc(Br)cc12)(NC(C)=O)C(=O)OCC	143020128	XOZVJHLIYWGDOL-UHFFFAOYSA-N	453.289	1.834	0	30	JDAC	
COC(=O)[C@H]1O[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C	22063745	RFMOIPHVGPMCMF-RLAOKGOQSA-N	488.530	1.787	0	30	JDAC	in-vitro
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)(O)O	31334321	PTFJOVUOXOHPIW-RBKZJGKHSA-N	476.409	1.715	0	30	JDAC	
CC(=O)OC[C@@H]1O[C@@H](OC(=N)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	12153852	IBUZGVQIKARDAF-NDKCEZKHSA-N	492.692	1.434	0	30	JDAC	
COC(=O)[C@@H]1O[C@@H](Oc2ccc3oc(=O)cc(C)c3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	65747765	HZBVEPRBVYSPPX-OZOVBHBASA-N	492.433	1.173	0	30	JDAC	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@H](N)c4ccc(O)cc4)[C@H]3SC2)s1	4215222	SBUCDZYLTRYMFG-PBFPGSCMSA-N	493.592	1.083	0	30	JDAC	in-man
CCC(=O)OC[C@@H](OC(=O)CC)[C@H]1O[C@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H]1OC(=O)CC	44608446	FXRJPQKYPCUCSK-JLBFBPAZSA-N	460.476	1.583	0	30	JDAC	
C[N+](C)(CCCN1c2ccccc2CCc2ccccc21)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O	110344807	CXPKQHSXFUNBMP-LYCSZFELSA-O	457.547	1.282	0	30	JDAC	
O=C(CCN1C(=O)C=CC1=O)NCCOCCOCCNC(=O)O[C@H]1CC/C=C/CCC1	2265352378	ZDSFAYZUCKCRTR-KROLTMCQSA-N	451.520	1.066	0	30	JDAC	
CCCOCCOC(=O)C1=C(CO)NC(CO)=C(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1	33886714	HSCQWKLSSNWIEO-GOSISDBHSA-N	464.471	1.307	0	30	JDAC	
CC1(C)COP(=O)(OCCNC(=O)C(=O)NCCOP2(=O)OCC(C)(C)CO2)OC1	238790517	OAHMCWLNGURWSW-UHFFFAOYSA-N	472.368	1.614	0	30	JDAC	
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	13383213	HEYWYCJIIXVRPS-KBYGPABOSA-N	467.559	1.263	0	30	JDAC	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)[C@@H]1CCC(=O)N1	267327718	OJUIYOJRJPVMNW-FLEQVQLCSA-N	473.566	1.611	0	30	JDAC	
COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O	77302204	XQXURBAYRULXDR-RQKICWOHSA-N	479.526	1.011	0	30	JDAC	in-vitro
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CNC(=O)c1ccc(C)c(C)c1)OC(C)=O	12368377	MSJLXLUWRZXQEQ-QHAWAJNXSA-N	451.472	1.391	0	30	JDAC	
CC(C)(Oc1ccc([C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(Cl)cc2)cc1)C(=O)O	95921631	MYNDGFQJJNDCJU-YVTZDOGHSA-N	496.896	1.580	0	30	JDAC	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O[C@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)[C@@H]1CC[C@H]2O	263589228	GYNWSIBKBBWJJW-LSPVDIHPSA-N	468.587	1.667	0	30	JDAC	
CC(=O)OC[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@H]1OC(C)=O	96030401	QDEIGUDBEORJET-ATIWLJMLSA-N	452.376	1.804	0	30	JDAC	
CCN(CC)c1cccc2c(S(=O)(=O)NCCN3CCNCCNCCNCC3)cccc12	96331696	CISQUVKKTGEHEU-UHFFFAOYSA-N	476.691	1.049	0	30	JDAC	
COc1ccc(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1	38941514	RPHXBVOPPUTUES-ADAARDCZSA-N	454.428	1.157	0	30	JDAC	
O=C(O)[C@@H]1O[C@@H](Oc2ccc([C@H](c3ccc(O)cc3)c3ccccn3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	106047373	RRVPDCNRRXUDQK-JFKSFQQQSA-N	453.447	1.238	0	30	JDAC	
COC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)C(C)C	216160451	NJTCEXRGYVYYIX-UFYCRDLUSA-N	476.574	1.244	0	30	JDAC	
O=C(NCc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)s1)c1ccccc1	1035207	UEOAIZHCCPGUJP-GOSISDBHSA-N	463.581	1.690	0	30	JDAC	
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	15721261	TYGHOWWWMTWVKM-HJOGWXRNSA-N	491.544	1.507	0	30	JDAC	
CC(C)(Oc1ccc([C@H](O)c2ccc(Cl)cc2)cc1)C(=O)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]1O	604970684	UJNGWDHZBYRDRO-FBGLYXIBSA-N	496.896	1.015	0	30	JDAC	
O=C(NCCOCCOCCOCCOCCN1C(=O)C=CC1=O)O[C@@H]1CC/C=C/CCC1	2265352311	BORUIPLWSWDNOE-IUINOXSKSA-N	468.547	1.593	0	30	JDAC	
COC(=O)[C@@H]1O[C@@H](OC(=N)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	136536171	KWNIVSQDHXVNAL-YHMTXAQFSA-N	478.665	1.043	0	30	JDAC	
CC(C)(Oc1ccc([C@H](O)c2ccc(Cl)cc2)cc1)C(=O)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]1O	106045477	UJNGWDHZBYRDRO-KGJDBHEDSA-N	496.896	1.015	0	30	JDAC	
CC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@H](C)[C@@H]1OC(=O)CC(C)C	14853770	UYYBNWFGENCEMV-YNEAIDSASA-N	492.525	1.920	0	30	JDAC	biogenic
COc1cc2nc(N3CCN(C[C@@H](O)[C@]4(C)COc5ccccc5O4)CC3)nc(N)c2cc1OC	13889000	GKUGGJWKOIEOHN-RDGATRHJSA-N	481.553	1.942	0	30	JDAC	
COC(=O)C1=NN2c3ccccc3N(Cc3ccccc3)C(=O)[C@@]2(OC)C(C(=O)OC)=C1C(=O)OC	204989449	OOJAWTSZBBJFBY-VWLOTQADSA-N	493.472	1.568	0	30	JDAC	
CN(C(=O)c1ccccc1N)[C@H](C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O)c1ccccc1	299803490	TYLIBSNVJQFGCY-FOUBCARRSA-N	482.562	1.714	0	30	JDAC	
COC(=O)C(=CNC(=S)NC=C(NC(=O)c1ccccc1)C(=O)OC)NC(=O)c1ccccc1	2265279144	OPLWMJJYNDFXJP-UHFFFAOYSA-N	482.518	1.339	0	30	JDAC	
CCCOCCOC(=O)C1=C(CO)NC(CO)=C(C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1	33886713	HSCQWKLSSNWIEO-SFHVURJKSA-N	464.471	1.307	0	30	JDAC	
CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccc(OS(=O)(=O)O)cn1	22061201	WAGUBJKZLRLKGR-HNNXBMFYSA-N	453.498	1.673	0	30	JDAC	in-man
N=C(N)NCCC[C@H](NC(=O)C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	2265360010	ZLSDDXOZWMSRNZ-XKDKADFISA-N	482.629	1.020	0	30	JDAC	
CNCC[C@H](Oc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12)c1cccs1	22060640	OBIZFSZXDHWUJZ-ANUWOGMRSA-N	489.546	1.902	0	30	JDAC	world
CC1=C[C@H]2O[C@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1)[C@H]4[C@@]31CO1	263583912	DTCZBDLQGVZWEG-YOYZCLGOSA-N	488.533	1.781	0	30	JDAC	
CC(=O)OC[C@H]1[C@H]2OC(C)(C)O[C@@]2(COC(C)=O)[C@@H](COC(C)=O)ON1C(=O)OC(C)(C)C	2265351861	KZNIYFGKLJUVRF-WCLQXYBISA-N	475.491	1.486	0	30	JDAC	
Cc1cc2c(OC[C@@H](O)CN[C@H](C)CCn3cnc4c3c(=O)n(C)c(=O)n4C)cccc2[nH]1	1846195	HITMZSXZYGLDCV-ZBFHGGJFSA-N	454.531	1.032	0	30	JDAC	biogenic,in-man
CCCCCCCCCCCC(=O)N(CCO)CCN(CC(=O)O)C[C@H](O)CS(=O)(=O)O	111411977	QRQAVCOAFCXRIQ-IBGZPJMESA-N	482.640	1.364	0	30	JDAC	
CC(C)(C)NC[C@H](COc1nsnc1N1CCOCC1)Oc1nsnc1N1CCOCC1	77311481	SUZPUXCABRWWIA-CQSZACIVSA-N	485.636	1.277	0	30	JDAC	in-vitro
CCCCCCCCCCCCNCCNCCNC(=O)C[C@H](C(=O)O)S(=O)(=O)O	141994939	FDFKZCRXLJPGEO-GOSISDBHSA-N	451.630	1.934	0	30	JDAC	
Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(OS(=O)(=O)c3ccccc3)c12	2243079	MIMAWHGPNFLBIA-UHFFFAOYSA-N	459.479	1.683	0	30	JDAC	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)[C@@H]1CCC(=O)N1	267327725	OJUIYOJRJPVMNW-HCMGCLRZSA-N	473.566	1.611	0	30	JDAC	
CCCCCCCCCCCC(=O)N(CCO)CCN(CC(=O)O)C[C@@H](O)CS(=O)(=O)O	111411980	QRQAVCOAFCXRIQ-LJQANCHMSA-N	482.640	1.364	0	30	JDAC	
COC(=O)[C@@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	102210987	CQAAZFFMFWULOT-WRYZSIRCSA-N	465.666	1.066	0	30	JDAC	
Cn1c(=O)c2c(ncn2C[C@H](O)COC(=O)c2ccc(OCc3ccccc3)cc2)n(C)c1=O	596724	KMRDAVBNQQOIRH-SFHVURJKSA-N	464.478	1.231	0	30	JDAC	
COC(=O)[C@@H]1O[C@@H](OC(=N)C(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	575232127	KWNIVSQDHXVNAL-ONYIWYLUSA-N	478.665	1.043	0	30	JDAC	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O[C@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)[C@@H]1CC[C@@H]2O	85481446	GYNWSIBKBBWJJW-IDYZFCGHSA-N	468.587	1.667	0	30	JDAC	
NS(=O)(=O)c1ccc(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1	8636815	JCYYLRDEQWPAHF-UHFFFAOYSA-N	452.535	1.918	0	30	JDAC	
CN(C)CCCN1c2ccccc2CCc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc21	77300530	CBEJFHYWZSCYSD-LYVDORBWSA-N	472.538	1.146	0	30	JDAC	world
CC(=O)OC[C@H]1O[C@@H](Nc2cccc(F)c2C(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	59339884	AMHOFUAEXUDZRO-XIKSMUEASA-N	485.417	1.019	0	30	JDAC	
CC#CCOc1ccc(S(=O)(=O)C[C@@H](c2ccc(CNS(C)(=O)=O)cc2)N(O)C=O)cc1	168196896	VIWDSTUVCAZZDF-NRFANRHFSA-N	480.564	1.501	0	30	JDAC	
O=C(O)[C@@H]1O[C@@H](Oc2ccc([C@H](c3ccc(O)cc3)c3ccccn3)cc2)[C@@H](O)[C@H](O)[C@@H]1O	575418531	RRVPDCNRRXUDQK-NDYADZETSA-N	453.447	1.238	0	30	JDAC	
N=C(N)NCCC[C@H](NC(=O)C12CC3C[C@H](C1)C[C@H](C3)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	2265281862	UMKHUSRDQFQHAK-SYUFRVKCSA-N	482.629	1.164	0	30	JDAC	
CN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CC(C)(C)[C@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O	2382215905	PBGOFGSVVXGJCA-YSCIFQABSA-N	456.587	1.646	0	30	JDAC	
COC(=O)c1sccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)NS(=O)(=O)c1ccc(C)cc1	8636594	NTLSKYGLZJGIRX-OAHLLOKOSA-N	494.551	1.071	0	30	JDAC	
CC(=O)OC[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@H]1OC(C)=O	96030399	QDEIGUDBEORJET-TXTZMMAHSA-N	452.376	1.804	0	30	JDAC	
O=C(CCN1C(=O)C=CC1=O)NCCOCCOCCOCCNC(=O)O[C@H]1CC/C=C/CCC1	2265352348	PIYOVGQCUVKIQE-ZGTHZTNPSA-N	495.573	1.083	0	30	JDAC	
CCCCCCCCCCCCNCCNCCNC(=O)C[C@@H](C(=O)O)S(=O)(=O)O	141994741	FDFKZCRXLJPGEO-SFHVURJKSA-N	451.630	1.934	0	30	JDAC	
N=C(N)NCCC[C@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1)C(=O)NN1CCOCC1	725712400	NQDPAIXPYRCCJM-KRWDZBQOSA-N	461.954	1.060	0	30	JDAC	
CCN1C(=O)N(C[C@@H](O)CN2CCN(CCO)CC2)C(c2ccccc2)(c2ccccc2)C1=O	31284282	ALDMCFDPLMWCEE-QHCPKHFHSA-N	466.582	1.185	0	30	JDAC	
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)NC(=O)c3ccco3)c3ccccc3)C(=O)N2[C@H]1C(=O)O	31490432	AWBJVSUGLZFBOG-QCUYGVNKSA-N	486.506	1.092	0	30	JDAC	
CC1(C)S[C@@H]2[C@H](NC(=O)c3c(-c4c(F)cccc4Cl)noc3CO)C(=O)N2[C@H]1C(=O)O	22060856	ZUBWLMQDPXVIGD-JKIFEVAISA-N	469.878	1.872	0	30	JDAC	in-vitro
CCN1C[C@H](C)N2C(=C(O)[C@@H]3C(=O)N(Cc4ccc(F)c(Cl)c4)N=C(C(=O)NC)[C@H]32)C1=O	575440442	LKPRBLKGNKOJRZ-JJMVLAAESA-N	463.897	1.244	0	30	JDAC	
COCCCC/C(=N/O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O)c1ccc(C(F)(F)F)cc1	106047647	JPYDOBKDIIBGEW-DLALUFSCSA-N	451.394	1.135	0	30	JDAC	
CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1	144904320	VYCVAPFXSOAOCL-ZWKOTPCHSA-N	479.578	1.600	0	30	JDAC	
C[N+](C)(CCCN1c2ccccc2CCc2ccccc21)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O	110344801	CXPKQHSXFUNBMP-QWQGWLCTSA-O	457.547	1.282	0	30	JDAC	
CCN(CC)CCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)c3c(OC)cccc3OC)[C@H]2SC1(C)C	4214369	HBOSVRMWGCNXAB-LVCYWYKZSA-N	479.599	1.750	0	30	JDAC	biogenic,in-man
C[N+](C)(CCCN1c2ccccc2CCc2ccccc21)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O	106043751	CXPKQHSXFUNBMP-QCCYXRBGSA-O	457.547	1.282	0	30	JDAC	
CN(C(=O)c1ccccc1N)[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)c1ccccc1	299803489	TYLIBSNVJQFGCY-BZDHPDOMSA-N	482.562	1.714	0	30	JDAC	
COC(=O)[C@@H]1O[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	95921527	TXEVHMZINNBIAP-IUHILOBXSA-N	492.433	1.173	0	30	JDAC	in-vitro
C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)COS(C)(=O)=O)[C@@]3(C)C[C@H](O)[C@]12F	33985890	KAJUOVVZFKDIDI-SMNGXRRUSA-N	456.532	1.634	0	30	JDAC	
CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4ccccn4)n3)cc2)CC1	575319711	VNTWBBWFXQDXBA-UHFFFAOYSA-N	453.528	1.309	0	30	JDAC	
CCN1C(=O)N(C[C@H](O)CN2CCN(CCO)CC2)C(c2ccccc2)(c2ccccc2)C1=O	31284285	ALDMCFDPLMWCEE-HSZRJFAPSA-N	466.582	1.185	0	30	JDAC	
C[C@]1(O)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O	137033624	SYOIECTUIXEQLV-NAOSLSSXSA-N	466.446	1.268	0	30	JDAC	
COC(=O)[C@@H](C)O[C@@H]1[C@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1O	38600429	NSTACECEWGGFLK-WWXRKKJDSA-N	487.549	1.957	0	30	JDAC	in-vitro
CCOC(=O)[C@H]1[C@H](c2cccnc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	248318074	NZHDQEHUXBPSTB-MHAMCUSPSA-N	474.354	1.629	0	30	JDAC	
C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)[C@@H]1CCC2=O	604935104	QTXWOOLAHRQMGZ-SGEMAHFXSA-N	480.554	1.055	0	30	JDAC	
O=C(O)[C@@H]1O[C@@H](Oc2ccc([C@H](c3ccc(O)cc3)c3ccccn3)cc2)[C@H](O)[C@@H](O)[C@@H]1O	106047368	RRVPDCNRRXUDQK-SYGNGWRBSA-N	453.447	1.238	0	30	JDAC	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)[C@@H](N)CCCCN	135674826	RUJMJVDZRXMDLY-XOLBZSSLSA-N	490.641	1.789	0	30	JDAC	
CN(C(=O)c1ccccc1N)[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O)c1ccccc1	299803492	TYLIBSNVJQFGCY-WYADAEROSA-N	482.562	1.714	0	30	JDAC	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	1248477138	YAPHUDCEMGABMM-OALUTQOASA-N	486.573	1.339	0	30	JDAC	
CCN1C[C@H](C)N2C(=C(O)[C@H]3C(=O)N(Cc4ccc(F)c(Cl)c4)N=C(C(=O)NC)[C@@H]32)C1=O	206397908	LKPRBLKGNKOJRZ-JMPLFQLZSA-N	463.897	1.244	0	30	JDAC	
COC(=O)[C@@H]1O[C@@H](Oc2ccc3oc(=O)cc(C)c3c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	65747756	HZBVEPRBVYSPPX-QBRBXANFSA-N	492.433	1.173	0	30	JDAC	
Nc1ccc(Cc2ccc(NO[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(Cl)c2)cc1Cl	96336405	BTAVCJHVJNYARS-YUAHOQAQSA-N	459.282	1.402	0	30	JDAC	
COC(=O)c1nnn(-c2cccc3cccc(-n4nnc(C(=O)OC)c4C(=O)OC)c23)c1C(=O)OC	32181464	KSQOVAMNNVXTGP-UHFFFAOYSA-N	494.420	1.148	0	30	JDAC	
COCCOCCOCCOCCOCCOCCOCCOCCOCCOC(C)C	31371490	LNFDGGCKYXVWNP-UHFFFAOYSA-N	470.600	1.191	0	30	JDAC	
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)COS(=O)(=O)O	31375129	URGVZGFGWFYRGP-GIZUVNIVSA-N	472.531	1.723	0	30	JDAC	
CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	13541823	XQNLSLSJPSWWEH-FHWLQOOXSA-N	451.589	1.587	0	30	JDAC	
Nc1ccc(Cc2ccc(NO[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(Cl)c2)cc1Cl	96336406	BTAVCJHVJNYARS-LVEJAMMSSA-N	459.282	1.402	0	30	JDAC	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)[C@H]5O[C@H](O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	267327738	OQHLICVWICTZAI-PMVOSZPZSA-N	464.555	1.230	0	30	JDAC	
Nc1ncnc2c1nc(SCc1ccccc1)n2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@H]1O	31334891	XOQMHXSVDYQBOZ-XNIJJKJLSA-N	451.401	1.475	0	30	JDAC	
COCCCN1C(=O)/C(=c2\[nH]/c(=C(\C#N)c3nc4ccccc4[nH]3)c3ccccc23)C(=O)N(C)C1=O	111910228	PMQCCXCKSKSGBL-BYVORTCQSA-N	482.500	1.375	0	30	JDAC	
N=C(N)NCCCCCCCCC(=O)N[C@@H](CCCN)[C@@H](O)CCCCCCCCNC(=N)N	4887730	UIPBKZGYQDPIPY-SFTDATJTSA-N	484.734	1.999	0	30	JDAC	biogenic
CC1(C)C(=O)N(CCOC(=O)c2ccccc2N)C(=O)N1CCOC(=O)c1ccccc1N	33606326	DKCHNRMHCRZPJP-UHFFFAOYSA-N	454.483	1.908	0	30	JDAC	
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)[C@@H]1CCC(=O)N1	267327731	OJUIYOJRJPVMNW-HLGKADAXSA-N	473.566	1.611	0	30	JDAC	
CN(C(=O)c1ccccc1N)[C@H](C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1	299803491	TYLIBSNVJQFGCY-MSQSPTIYSA-N	482.562	1.714	0	30	JDAC	
CC1(C)O[C@@H]2[C@H](O1)[C@@H](O)[C@H](COC(=O)c1ccccc1)[C@@H]1c3cc4c(c(O)c3C(=O)N[C@@H]21)OCO4	2265352099	QGTFGEJRPPPEER-XQDBPWQHSA-N	483.473	1.684	0	30	JDAC	
CC(=O)OC[C@@H]1[C@H]2OC(C)(C)O[C@@]2(COC(C)=O)[C@@H](COC(C)=O)ON1C(=O)OC(C)(C)C	2265351859	KZNIYFGKLJUVRF-LHUKNYEISA-N	475.491	1.486	0	30	JDAC	
CC(=O)OC[C@@H]1O[C@H](OC(=N)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	22066756	IBUZGVQIKARDAF-HTVCTNPSSA-N	492.692	1.434	0	30	JDAC	
C[C@]12C=C(Br)C(=O)C=C1[C@H](F)C[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@@H]3O[C@@]312	34064538	FUBXEJMHWJJGLI-DOUMDCTRSA-N	471.319	1.360	0	30	JDAC	
CC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1	31494227	DIGADQKVPFDJSI-SPYBWZPUSA-N	461.540	1.450	0	30	JDAC	
COC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](COCc2ccccc2)O[C@H](OCc2ccccc2)[C@@H]1NC(C)=O	44699129	NSTACECEWGGFLK-IPIPSWHMSA-N	487.549	1.957	0	30	JDAC	in-vitro
CCCC(=O)O[C@@H]1[C@H](C)OC(=O)[C@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H]1CC	256010802	XGXWTVAUUWDQJF-XMWBKDODSA-N	478.498	1.674	0	30	JDAC	
O=C(NCCOCCOCCOCCOCCN1C(=O)C=CC1=O)O[C@H]1CC/C=C/CCC1	2265352312	BORUIPLWSWDNOE-ZGTHZTNPSA-N	468.547	1.593	0	30	JDAC	
Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1C[C@@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C	95567163	ISIVOJWVBJIOFM-CYBMUJFWSA-N	461.544	1.097	0	30	JDAC	
NCCC[C@@H]1c2c([N+](=O)[O-])ccc(c2[N+](=O)[O-])[C@]1(C(=O)O)N1C2=CC=C([N+](=O)[O-])C1=C2[N+](=O)[O-]	223470009	AYXZQAKINXIWMY-NTCNTBNZSA-N	474.342	1.481	0	30	JDAC	
Nc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(O)c23)c1	33608408	RIJWTBZRICUKGS-UHFFFAOYSA-N	468.465	1.639	0	30	JDAC	
N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1)C(=O)NN1CCOCC1	725712401	NQDPAIXPYRCCJM-QGZVFWFLSA-N	461.954	1.060	0	30	JDAC	
COC(=O)[C@H](CCN[C@@H](CCN1CC[C@H]1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(C)=O	35636658	SVKGSFNQTDXHLR-BZSNNMDCSA-N	472.579	1.587	0	30	JDAC	in-vitro
CCO[C@H](SCC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O	12366790	LFHSYOGDEXCBQM-MFKWGIFDSA-N	480.532	1.392	0	30	JDAC	
NCCC[C@H]1c2c([N+](=O)[O-])ccc(c2[N+](=O)[O-])[C@]1(C(=O)O)N1C2=CC=C([N+](=O)[O-])C1=C2[N+](=O)[O-]	223470069	AYXZQAKINXIWMY-DCXZOGHSSA-N	474.342	1.481	0	30	JDAC	
CC(C)(Oc1ccc([C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(Cl)cc2)cc1)C(=O)O	95921632	MYNDGFQJJNDCJU-WCDFTICCSA-N	496.896	1.580	0	30	JDAC	
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)c1ccccc1	12368282	GXCYBJAMCHUZBF-YJMBLLCNSA-N	466.439	1.159	0	30	JDAC	
O=S(=O)(O)Oc1ccc(/C=C/c2cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c2)cc1	22066296	PTXZZWAYVALFLP-OWOJBTEDSA-N	468.439	1.402	0	30	JDAC	in-vitro
CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1	144904562	VYCVAPFXSOAOCL-QZTJIDSGSA-N	479.578	1.600	0	30	JDAC	
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)c1nc(C)cs1	8637033	JDMUWMFJPULFPX-ZJPYXAASSA-N	459.473	1.414	0	30	JDAC	
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)[C@H]2SC1(C)C	36386992	ZEMIJUDPLILVNQ-JTOWHCCKSA-N	463.556	1.324	0	30	JDAC	in-man
CCC(=O)OC[C@@H](OC(=O)CC)[C@H]1O[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H]1OC(=O)CC	33999788	FXRJPQKYPCUCSK-HJOKKXOHSA-N	460.476	1.583	0	30	JDAC	
CN(C)CCCN1c2ccccc2CCc2cc(O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc21	95921541	CBEJFHYWZSCYSD-NKGRKIGWSA-N	472.538	1.146	0	30	JDAC	
N=C(N)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC(OCC(=O)O)CC2)cc1	3782835	FPKOGTAFKSLZLD-FQEVSTJZSA-N	468.510	1.110	0	30	JDAC	in-man
CCOC(=O)[C@H]1[C@H](c2cccnc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	248318075	NZHDQEHUXBPSTB-TURUWEHISA-N	474.354	1.629	0	30	JDAC	
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	39830969	JXGUUJMPCRXMSO-HJOGWXRNSA-N	475.545	1.802	0	30	JDAC	
COc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C3)CC1	100374801	MQQJZPWSYVPWPF-FHWLQOOXSA-N	491.614	1.678	0	30	JDAC	in-man
CC1=C[C@@H]2O[C@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1)[C@H]4[C@@]31CO1	263583911	DTCZBDLQGVZWEG-HOYDQSKZSA-N	488.533	1.781	0	30	JDAC	
Nc1nc2ncn([C@@H]3c4c(cc5ccc6cccc7ccc4c5c67)[C@H](O)[C@H](O)[C@H]3O)c2c(=O)[nH]1	31413933	OKBCWCVUBZATIB-GBAJDQEWSA-N	453.458	1.957	0	30	JDAC	
O=C(O)[C@@H]1O[C@@H](Oc2ccc([C@H](c3ccc(O)cc3)c3ccccn3)cc2)[C@H](O)[C@H](O)[C@@H]1O	65739884	RRVPDCNRRXUDQK-OKYBJSPYSA-N	453.447	1.238	0	30	JDAC	
[N-]=[N+]=Nc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	22049671	AXCDEMZKQHNYNE-BVJIBDCISA-N	461.427	1.034	0	30	JDAC	
C[C@H]1CCCC(=O)CCC/C=C/c2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)c2C(=O)O1	575416942	FZLJLIKPCMZUSJ-KUQYZMAESA-N	494.493	1.145	0	30	JDAC	
O=C1CCC(=O)N1c1ccc(S(=O)(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1	1023261	KFBBCNSMZDZBST-UHFFFAOYSA-N	469.445	1.660	0	30	JDAC	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O	15722003	HZDQUVQEVVYDDA-ACRUOGEOSA-N	457.527	1.311	0	30	JDAC	
COC(=O)c1sccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)NS(=O)(=O)c1ccc(C)cc1	8636593	NTLSKYGLZJGIRX-HNNXBMFYSA-N	494.551	1.071	0	30	JDAC	
COc1cc2nc(N3CCN(C[C@H](O)[C@]4(C)COc5ccccc5O4)CC3)nc(N)c2cc1OC	3776359	GKUGGJWKOIEOHN-DHLKQENFSA-N	481.553	1.942	0	30	JDAC	
O=C(CCN1C(=O)C=CC1=O)NCCOCCOCCOCCNC(=O)O[C@@H]1CC/C=C/CCC1	2265352347	PIYOVGQCUVKIQE-IUINOXSKSA-N	495.573	1.083	0	30	JDAC	
CC1=NN(c2cc(S(=O)(=O)O)ccc2S(=O)(=O)c2ccc(O)c(C(=O)O)c2)C(=O)C1	31308427	SQFSKKWFISMBPH-UHFFFAOYSA-N	454.438	1.283	0	30	JDAC	
Cc1ccc(S(=O)(=O)Oc2cc(=O)n(-c3ccccc3)c3c2c(=O)n(C)c(=O)n3C)cc1	2565058	GWKYQZGRBHFHHJ-UHFFFAOYSA-N	453.476	1.464	0	30	JDAC	
CCCC(=O)O[C@@H]1[C@H](C)OC(=O)[C@H](NC(=O)c2cccc(NC=O)c2O)[C@H](C)OC(=O)[C@@H]1CC	13370199	XGXWTVAUUWDQJF-NGJAZAEPSA-N	478.498	1.674	0	30	JDAC	biogenic
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)[C@@H]1CC[C@@H]2O	85481450	GYNWSIBKBBWJJW-PAXPDMBVSA-N	468.587	1.667	0	30	JDAC	
CN(C(=O)CN1CCN(CC(=O)N(C)c2ccc([N+](=O)[O-])cc2)CC1)c1ccc([N+](=O)[O-])cc1	28906144	BBEPNUBQHPNLQJ-UHFFFAOYSA-N	470.486	1.746	0	30	JDAC	
C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	118912924	QTXWOOLAHRQMGZ-QASSVKNGSA-N	480.554	1.055	0	30	JDAC	in-vitro
COC(=O)[C@@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	147168395	CQAAZFFMFWULOT-BYNIDDHOSA-N	465.666	1.066	0	30	JDAC	
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ncccc2I)CC1	98089956	VZMHOUQRGZJEGY-UHFFFAOYSA-N	453.302	1.928	0	30	JDAC	
COc1cc2nc(N3CCN(C[C@H](O)[C@@]4(C)COc5ccccc5O4)CC3)nc(N)c2cc1OC	13888999	GKUGGJWKOIEOHN-WIOPSUGQSA-N	481.553	1.942	0	30	JDAC	
CCOC(=O)c1cc(OCCOC)c(OCCOC)cc1NS(=O)(=O)c1cn(C)cn1	8622476	MGMNVEXTNSQUHD-UHFFFAOYSA-N	457.505	1.448	0	30	JDAC	
CO[C@]1(c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	202090466	YIVKIDWTTVMRBY-AAKJRTNSSA-N	480.941	1.372	0	30	JDAC	
O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	3201720	OQXGEGPDPXAQRC-UHFFFAOYSA-N	461.565	1.910	0	30	JDAC	
CCN1C[C@H](C)N2C(=C(O)[C@@H]3C(=O)N(Cc4ccc(F)c(Cl)c4)N=C(C(=O)NC)[C@@H]32)C1=O	575440433	LKPRBLKGNKOJRZ-DRZCJDIDSA-N	463.897	1.244	0	30	JDAC	
CCO[C@@H](SCC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O	12366791	LFHSYOGDEXCBQM-MDMHHNQBSA-N	480.532	1.392	0	30	JDAC	
CC1(C)S[C@H]2[C@H](NC(=O)[C@@H](C(=O)O)c3ccccc3Br)C(=O)N2[C@@H]1C(=O)O	575627883	QMRKRMBPJNAEMB-OXIWPEFWSA-N	457.302	1.249	0	30	JDAC	in-vitro
O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCCCN2CCN(Cc3ccccc3)CC2)cc1	19880022	XIANAOQXNIKFNB-UHFFFAOYSA-N	470.595	1.826	0	30	JDAC	
CN(C)CCCOc1ccc(-c2cc(=NCCCn3cccn3)[nH]c(S(C)(=O)=O)n2)cc1	1857561322	MSIJJXOWLFOYIN-UHFFFAOYSA-N	458.588	1.998	0	30	JDAC	
CC(=O)Oc1ccc(C(=O)Nc2c(N(C)C)n(-c3ccc(F)cc3)c(=O)n(C)c2=O)cc1OC(C)=O	39125228	QEPYHVKYFIALTE-UHFFFAOYSA-N	498.467	1.844	0	30	JDAC	
Cn1c(=O)c2c(ncn2C[C@@H](O)COC(=O)c2ccc(OCc3ccccc3)cc2)n(C)c1=O	13883675	KMRDAVBNQQOIRH-GOSISDBHSA-N	464.478	1.231	0	30	JDAC	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)[C@@H]1CCC2=O	8234385	VFUIRAVTUVCQTF-SDHZCXLISA-N	466.571	1.876	0	30	JDAC	endogenous,in-man
C[C@H]1COC(=O)N1c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@@H](C)O[C@H](C)CN31	2265385482	ZSWMIFNWDQEXDT-HVFXKWQYSA-N	487.444	1.203	0	30	JDAC	
COC(=O)C1=NN2c3ccccc3N(Cc3ccccc3)C(=O)[C@]2(OC)C(C(=O)OC)=C1C(=O)OC	204989466	OOJAWTSZBBJFBY-RUZDIDTESA-N	493.472	1.568	0	30	JDAC	
COc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@H]2C[C@H]3C=C[C@H]2C3)CC1	100374805	MQQJZPWSYVPWPF-GBESFXJTSA-N	491.614	1.678	0	30	JDAC	in-man
COC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@H](COCc2ccccc2)O[C@H](OCc2ccccc2)[C@@H]1NC(C)=O	44699130	NSTACECEWGGFLK-PRJKOFJISA-N	487.549	1.957	0	30	JDAC	
CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccc(OS(=O)(=O)O)cn1	22061204	WAGUBJKZLRLKGR-OAHLLOKOSA-N	453.498	1.673	0	30	JDAC	in-man
C[C@H](CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[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	238809699	ZTJBLIAPAIPNJE-HRDSWUDVSA-N	568.704	1.829	0	30	JDAC	in-vitro
CC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@H](C)[C@H]1OC(=O)CC(C)C	14853775	UYYBNWFGENCEMV-WKMDEDFRSA-N	492.525	1.920	0	30	JDAC	biogenic
O=C(NCc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)s1)c1ccccc1	1035208	UEOAIZHCCPGUJP-SFHVURJKSA-N	463.581	1.690	0	30	JDAC	
Cc1cc2c(OC[C@H](O)CN[C@@H](C)CCn3cnc4c3c(=O)n(C)c(=O)n4C)cccc2[nH]1	1846190	HITMZSXZYGLDCV-GOEBONIOSA-N	454.531	1.032	0	30	JDAC	biogenic,in-man
COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	1032445	NXGZYFIVAGRSOH-UHFFFAOYSA-N	458.514	1.505	0	30	JDAC	
COC(=O)[C@@H]1O[C@@H](Oc2ccc3oc(=O)cc(C)c3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	77311374	HZBVEPRBVYSPPX-IUHILOBXSA-N	492.433	1.173	0	30	JDAC	in-vitro
O=S(=O)(c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)s2)s1)N1CCOCC1	2153450	YFCCWAXNQQJRSJ-UHFFFAOYSA-N	464.612	1.518	0	30	JDAC	
N=C(N)NCCC[C@H](NC(=O)C12CC3C[C@H](C1)C[C@H](C3)C2)C(=O)N[C@H](Cc1ccccc1)C(N)=O	2265281861	UMKHUSRDQFQHAK-HTZGDVDRSA-N	482.629	1.164	0	30	JDAC	
COC(=O)[C@@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	102210992	CQAAZFFMFWULOT-ILOGHGLZSA-N	465.666	1.066	0	30	JDAC	
CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCC(=O)O	220902349	ZKTHNZIIGGRJGA-UHFFFAOYSA-N	482.567	1.309	0	30	JDAC	
Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(OS(=O)(=O)c3ccccc3)c12	1848667	SZDWYKHYOOGWOF-UHFFFAOYSA-N	459.479	1.683	0	30	JDAC	
COC(=O)[C@@H]1O[C@@H](OC(=N)C(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	102210281	KWNIVSQDHXVNAL-KSLZLVKMSA-N	478.665	1.043	0	30	JDAC	
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14919866	HEYWYCJIIXVRPS-TXDHIWBJSA-N	467.559	1.263	0	30	JDAC	
CC(C)(C)NC[C@@H](COc1nsnc1N1CCOCC1)Oc1nsnc1N1CCOCC1	77311484	SUZPUXCABRWWIA-AWEZNQCLSA-N	485.636	1.277	0	30	JDAC	in-vitro
CCCOc1ccc(NC=C(C(=O)OCC)C(=O)OCC)cc1-c1nc(=O)c2[nH]nnc2[nH]1	103843441	ITGFXWLYTIYANG-UHFFFAOYSA-N	456.459	1.919	0	30	JDAC	
O=C([C@@H]1CCCO1)N1CCN(S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)cs2)CC1	1035206	VDRBVLPTMNCHAG-KRWDZBQOSA-N	470.594	1.593	0	30	JDAC	
CC(C)(Oc1ccc([C@H](O)c2ccc(Cl)cc2)cc1)C(=O)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O	106045480	UJNGWDHZBYRDRO-CLNAEZNXSA-N	496.896	1.015	0	30	JDAC	
C[C@H]1CCCC(=O)CCC/C=C/c2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c2C(=O)O1	575416943	FZLJLIKPCMZUSJ-XCJCJIBTSA-N	494.493	1.145	0	30	JDAC	
COc1cc2nc(N3CCN(C[C@@H](O)[C@@]4(C)COc5ccccc5O4)CC3)nc(N)c2cc1OC	13888998	GKUGGJWKOIEOHN-RCZVLFRGSA-N	481.553	1.942	0	30	JDAC	
C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]12	2265385483	ZSWMIFNWDQEXDT-VTVITOLOSA-N	487.444	1.203	0	30	JDAC	
Cc1cc2c(OC[C@H](O)CN[C@H](C)CCn3cnc4c3c(=O)n(C)c(=O)n4C)cccc2[nH]1	1846194	HITMZSXZYGLDCV-GDBMZVCRSA-N	454.531	1.032	0	30	JDAC	biogenic,in-man
O=S(=O)(O)CCc1cccc[n+]1Cc1ccccc1C[n+]1ccccc1CCS(=O)(=O)O	34064976	NBKNNGIDZTZNTA-UHFFFAOYSA-P	478.592	1.219	0	30	JDAC	
CC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@H]1OC(=O)CC(C)C	256005697	UYYBNWFGENCEMV-ASGKQNCVSA-N	492.525	1.920	0	30	JDAC	
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)[C@@H]1CCC(=O)N1	267327721	OJUIYOJRJPVMNW-GKOGGXNGSA-N	473.566	1.611	0	30	JDAC	
CC(=O)N[C@H]1[C@H](Oc2ccc3ccccc3c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8834001	CHHFGHQMWZQINE-MRKXFKPJSA-N	473.478	1.875	0	30	JDAC	
CNc1ccccc1C(=O)O[C@@H]1[C@@H]2O[P@@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21	38581002	SIKBTKVHFQDBSF-LSCFUAHRSA-N	462.359	1.089	0	30	JDAC	
CCCC(=O)O[C@@H]1[C@H](C)OC(=O)[C@H](NC(=O)c2cccc(NC=O)c2O)[C@H](C)OC(=O)[C@H]1CC	256010800	XGXWTVAUUWDQJF-JLKKKZCISA-N	478.498	1.674	0	30	JDAC	
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(C)(=O)=O	33985891	KAJUOVVZFKDIDI-SBTDHBFYSA-N	456.532	1.634	0	30	JDAC	in-vitro
CCCC(=O)O[C@@H]1[C@H](C)OC(=O)[C@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@@H]1CC	256010801	XGXWTVAUUWDQJF-PILOGNSVSA-N	478.498	1.674	0	30	JDAC	
Cc1oc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCNc1ncccc1C(F)(F)F	19834634	AWIVBOZLOOHRSD-UHFFFAOYSA-N	462.450	1.865	0	30	JDAC	
CC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	256005698	UYYBNWFGENCEMV-RZNXEXDSSA-N	492.525	1.920	0	30	JDAC	
O=C([C@H]1CCCO1)N1CCN(S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)cs2)CC1	1035205	VDRBVLPTMNCHAG-QGZVFWFLSA-N	470.594	1.593	0	30	JDAC	
COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5ccc(O)cc5O4)CC3)nc(N)c2cc1OC	22060605	CAWNIHKSMVDTKO-FQEVSTJZSA-N	467.482	1.423	0	30	JDAC	in-vitro
C[C@H]1CCCC(=O)CCC/C=C/c2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2C(=O)O1	44136666	FZLJLIKPCMZUSJ-YUTAZWDYSA-N	494.493	1.145	0	30	JDAC	in-vitro
C[C@]12CC[C@H]3[C@@H](CCC4=C(O[C@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C(=O)CC[C@@]43C)[C@@H]1CCC2=O	118912885	JIKFCHILHFFTSH-GFMRDMKTSA-N	478.538	1.324	0	30	JDAC	
CCOC1=N/C(=C\c2[nH]c(OCC)c(CC(=O)OC)c2C(=O)OC)C(C(=O)OC)=C1CC(=O)OC	12339358	NTLVQYVMZAHTFU-PTNGSMBKSA-N	492.481	1.738	0	30	JDAC	
N=C(N)NCCCCCCCCC(=O)N[C@@H](CCCN)[C@H](O)CCCCCCCCNC(=N)N	4887731	UIPBKZGYQDPIPY-LEWJYISDSA-N	484.734	1.999	0	30	JDAC	biogenic
CCN1C[C@H](C)N2C(=C(O)[C@H]3C(=O)N(Cc4ccc(F)c(Cl)c4)N=C(C(=O)NC)[C@H]32)C1=O	206397943	LKPRBLKGNKOJRZ-FSBGKCOPSA-N	463.897	1.244	0	30	JDAC	
COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccc(O)cc5O4)CC3)nc(N)c2cc1OC	22060608	CAWNIHKSMVDTKO-HXUWFJFHSA-N	467.482	1.423	0	30	JDAC	in-vitro
COC(=O)[C@@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	147168620	CQAAZFFMFWULOT-YCGPCKTQSA-N	465.666	1.066	0	30	JDAC	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)[C@H]5O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	135669262	OQHLICVWICTZAI-OFNPTVMBSA-N	464.555	1.230	0	30	JDAC	
Cn1c(SCC(=O)NN2CC(=O)N(c3cccc(Cl)c3)CC2=O)nnc1-c1ccncc1	12340823	VWHLZXASEGXMLM-UHFFFAOYSA-N	471.930	1.529	0	30	JDAC	
N=C(N)NCCCCCCCCC(=O)N[C@H](CCCN)[C@H](O)CCCCCCCCNC(=N)N	4213207	UIPBKZGYQDPIPY-NHCUHLMSSA-N	484.734	1.999	0	30	JDAC	biogenic
C[C@H]1CCCC(=O)CCC/C=C/c2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)c2C(=O)O1	44964264	FZLJLIKPCMZUSJ-OVWHNTPXSA-N	494.493	1.145	0	30	JDAC	
CC#CCOc1ccc(S(=O)(=O)C[C@H](c2ccc(CNS(C)(=O)=O)cc2)N(O)C=O)cc1	168196786	VIWDSTUVCAZZDF-OAQYLSRUSA-N	480.564	1.501	0	30	JDAC	
O=S(=O)(O)c1cc(O)c2c(NS(=O)(=O)c3ccccc3)cc(S(=O)(=O)O)cc2c1	1848670	RXLQXRJNFSMYDL-UHFFFAOYSA-N	459.479	1.840	0	30	JDAC	
COC(=O)[C@@H]1O[C@@H](Oc2ccc3oc(=O)cc(C)c3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	575417688	HZBVEPRBVYSPPX-KHYDEXNFSA-N	492.433	1.173	0	30	JDAC	
CC(C)(C)[Si](C)(C)OC[C@@H]1O[C@H](n2cc(I)c(=O)[nH]c2=O)C[C@@H]1O	203627071	OOAVDWDELLQGHO-SRVKXCTJSA-N	468.364	1.811	0	30	JDAC	
CC(C)(O)CC[C@H](O)[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	8952402	NKDFYOWSKOHCCO-KWVHYYOESA-N	480.642	1.854	0	30	JDAC	
CCOC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF	38803175	MLCXAYFEEKTOAG-KNBMTAEXSA-N	481.521	1.419	0	30	JDAC