smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(CCl)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	13524046	RTOKQNPULGAVTE-QCNRFFRDSA-N	494.670	-1.786	50	1	JAGF	in-vitro
CN1C(=O)CN2C(=O)[C@H](COC(=O)c3cccc4c3NC(=O)[C@@](O)(CO)O4)NC(=O)[C@]12CCl	2356835195	KPJFZDGJKLVKPY-UTFCXKJZSA-N	482.833	-2.411	50	1	JAGF	
O=C(N/N=C/[C@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO)c1ccncc1	1857626638	YSBQRFPHHYAAEK-QVKHEDFNSA-N	461.424	-4.943	50	1	JAGF	
N=C1N[C@H](O)[C@@]2(N1)[C@@H]1[C@@H](CN3C(=O)c4ccc(Br)n4[C@@H]4NC(=N)N[C@@]413)[C@@H](CN)[C@H]2Cl	2356800186	PUCAJVZXHCNKRF-GWCKIFBZSA-N	498.773	-1.344	50	1	JAGF	
CN1C(=O)CN2C(=O)[C@H](COC(=O)c3cccc4c3NC(=O)[C@](O)(CO)O4)NC(=O)[C@]12CCl	2356835194	KPJFZDGJKLVKPY-LDNBXIJLSA-N	482.833	-2.411	50	1	JAGF	
N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CN(C/C=C/C=O)C/C=C/C=O)[C@@H](O)[C@H](O)[C@H]1N	1857609144	RUAAFOFIZFIDNE-LMDKXKMKSA-N	458.512	-4.262	50	1	JAGF	
O=C(N[C@H](CO[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl	2356870043	UARPTSDFEIFMJP-DAAJFOSZSA-N	499.256	-1.175	50	1	JAGF	
N#C/C=C1\[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@H]1O	238787738	CMXAEQAICZQYKP-CLCNULOBSA-N	451.428	-2.027	50	1	JAGF	
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)NN)C(=O)NN)cc1	26495019	TWPWKLYLVZDGNR-ZDUSSCGKSA-N	482.509	-1.921	50	1	JAGF	
CC(=O)C1=C(O)/C(=C(\O)Nc2cc(NC(=O)[C@@H](O)CO)cc(NC(=O)[C@H](O)CO)c2)C(=O)OC1=O	169336193	ZIRAMEDHJGWHGH-POSBXJECSA-N	495.397	-2.064	50	1	JAGF	
C[C@@H]1C(=O)O[C@@H]2[C@H](O)[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@]34[C@H](C(C)(C)C)[C@H]5Cl)[C@@]12O	261103286	GXEIWFYPUUOBJY-YMKXJEHPSA-N	458.847	-1.152	50	1	JAGF	
CC(=O)N[C@@H]1[C@H](SS[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)O[C@@H](CO)[C@@H](O)[C@H]1O	169362507	URIAPNSSDGNNQJ-JZBXPWKZSA-N	472.538	-3.745	50	1	JAGF	
N#C/C=C1/[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@H]1O	148122050	CMXAEQAICZQYKP-JHITUFBASA-N	451.428	-2.027	50	1	JAGF	
CCCCCC[P@](=O)(F)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	653740621	FUJNNDCZKGYIQM-MBRJHJBBSA-N	492.430	-1.630	50	1	JAGF	
CS[C@]12C[C@@H]3C(=O)C[C@H](O)[C@H](O)[C@@H]3N1C(=O)[C@@]13C[C@H]4C(=O)C[C@@H](SS1)[C@@H](O)[C@H]4N3C2=O	2356642655	PWTRPOVBBGDOBW-QNLHIJGHSA-N	486.593	-1.018	50	1	JAGF	
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)NN)C(=O)NN)cc1	26495024	TWPWKLYLVZDGNR-CYBMUJFWSA-N	482.509	-1.921	50	1	JAGF	
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2C(=C(O)C[C@@H](O)[C@@H]2O)C(=O)O[C@]1(C)C(Cl)Cl	105556882	IYAPNLVPSZAHNK-WHIZQPFXSA-N	454.307	-1.004	50	1	JAGF	
O=C(N/N=C/[C@H](O)[C@H](O)[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO)c1ccncc1	299846177	YSBQRFPHHYAAEK-LFQGBOLOSA-N	461.424	-4.943	50	1	JAGF	
C[C@@H]1[C@H](OC(=O)c2ccccc2)C[C@]2(O)C(C=O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356507456	AWQBAJVTZVKMIB-PDZWLJNRSA-N	480.466	-1.145	50	1	JAGF	
CC(=O)N[C@@H]1[C@H](SS[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H](CO)[C@@H](O)[C@H]1O	169362506	URIAPNSSDGNNQJ-SDGXXFBOSA-N	472.538	-3.745	50	1	JAGF	
C[C@H](N)C(=O)C[C@H](N[C@@H]1[C@@H]2C(=C(O)O[C@]1(C)C(Cl)Cl)C(=O)C[C@H](O)[C@H]2O)C(N)=O	2356845761	OHEGFVQYOWWYOR-HLFZBFRVSA-N	454.307	-1.222	50	1	JAGF	
CC(=O)N[C@@H]1[C@H](SS[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)O[C@@H](CO)[C@@H](O)[C@H]1O	169362508	URIAPNSSDGNNQJ-CDMOMFKSSA-N	472.538	-3.745	50	1	JAGF	
C#CC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)NN(CC(N)=O)C(=O)[C@@H]1O[C@H]1C(=O)OCC	73200548	CASFIZWKQFXGOY-WMHQRMGPSA-N	465.463	-2.819	50	1	JAGF	
O=C1C[C@H](O)[C@@H](O)[C@@H]2[C@@H]1C[C@]13SS[C@]4(C[C@@H]5C(=O)C[C@H](O)[C@H](O)[C@H]5N4C1=O)C(=O)N23	2356728956	YNFKMTRYYNDXHU-XNIKYAOASA-N	456.498	-2.389	50	1	JAGF	
O=C(N/N=C/[C@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO)c1ccncc1	1857626637	YSBQRFPHHYAAEK-QQJUTWBSSA-N	461.424	-4.943	50	1	JAGF	
COc1c2c(cc3oc(COOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc(=O)c13)O[C@H](C(C)(C)O)C2	70457530	SUDNOXYIQIGICL-ZHFSRMOBSA-N	486.470	-1.240	50	1	JAGF	biogenic,in-vitro
CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](NC(=S)NNC(=O)Cn2cnc3ccccc32)[C@@H]1OC(C)=O	40379770	AGMPNTCOCIMOTM-IQZDNPOKSA-N	495.514	-1.527	50	1	JAGF	
CCOC(=O)[C@H]1O[C@H]1C(=O)N(CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)Cc1ccccc1	27555843	NJHPYZQKULHGKL-HLNSBACISA-N	491.501	-2.086	50	1	JAGF	
N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O)C(=O)O)C(=O)O	31970407	GOZJYXJJQVGDOJ-ZYUZMQFOSA-N	498.536	-2.109	50	1	JAGF	endogenous,in-man
N=C1N[C@H](O)[C@]2(N1)[C@H](Cl)[C@H](CN)[C@@H]1CN3C(=O)c4ccc(Br)n4[C@@H]4NC(=N)N[C@@]43[C@H]12	2356800185	PUCAJVZXHCNKRF-FWTZQMFFSA-N	498.773	-1.344	50	1	JAGF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@]1(O)[C@H](O)[C@@H](Cl)[C@]2(C)O	144794443	YMUFZYYUSKBPQJ-BLLOBDDWSA-N	456.828	-3.704	50	1	JAGF	
O=NN(CCCl)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	169334191	UHKBDYUSMUGOKE-XTVRJANMSA-N	475.835	-4.458	50	1	JAGF	
CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)O[C@@H](C)C(=O)NN	169343071	YIKIXFMFPGXHPI-ZPFDUUQYSA-N	457.488	-2.515	50	1	JAGF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@]1(O)[C@H](O)[C@@H](Cl)[C@]2(C)O	255284767	YMUFZYYUSKBPQJ-MSLYYUHISA-N	456.828	-3.704	50	1	JAGF	
O=C(CBr)NCCC(=O)N[C@H](CO)C(=O)NCCc1ccc(NC(=O)C(=O)O)cc1	12502598	IYAWTDCWUJJPHZ-CYBMUJFWSA-N	487.307	-1.253	50	1	JAGF	in-vivo
O=C1C[C@H]2SS[C@@]34C[C@@H]1[C@@H]([C@@H]2O)N3C(=O)[C@@]12C[C@H]3C(=O)[C@@H](S1)[C@H](O)[C@H](O)[C@@H]3N2C4=O	2356643426	SPLIJUQASWTCRI-ZJHDFBTNSA-N	470.550	-1.656	50	1	JAGF	
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5OC(=O)[C@@]3(O[C@@H]3OC(=O)[C@H](O)[C@]34[C@@H](C(C)(C)C)[C@H]5Cl)[C@@]12O	914431386	GXEIWFYPUUOBJY-AIUVKNGWSA-N	458.847	-1.152	50	1	JAGF	
CC=C(N=C=S)C(=O)O[C@@H]1[C@H](CO)O[C@H]([C@]2(O)CC(=O)C(N)=C(C(=O)O)C2=O)[C@@H](O)[C@H]1O	2356800379	PZKPUSLCAHUBGV-MSJQYIHASA-N	472.428	-3.043	50	1	JAGF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4nc([N+](=O)[O-])cn4C)ncnc32)[C@H](O)[C@@H]1O	35091090	ZZHJUEORHRSICM-VZVWNTEVSA-N	476.410	-2.020	50	1	JAGF	
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](S(=O)(=O)OO)[C@H]2O)[C@@H]1O[C@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O	238809034	HUSUXLIMIWHZKE-XCJUALKJSA-N	609.556	-6.575	50	1	JAGF	
C[C@H](NC(=O)N1CCOCC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N1CCc2ccccc2C1	45287932	JPMGMEXSIATSCM-MOEXGYKKSA-N	486.529	-1.097	50	1	JAGF	
N#CC=C1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@H](OC(=O)c2ccccc2)[C@H](O)[C@@H]1O	2356725160	KGOYILLMEBWCAQ-HIEGVJGRSA-N	451.428	-2.027	50	1	JAGF	
CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSCN1C(C)=O	73197165	FNXYDKNQGXQKOH-HYLRALAJSA-N	469.520	-1.637	50	1	JAGF	
N#CC=C1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1O	2356725162	KGOYILLMEBWCAQ-UVKKDXRISA-N	451.428	-2.027	50	1	JAGF	
O=C(O)[C@@H](I)[C@@H](O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O	28707748	ZZYBMCXTCCAUGE-YMUYGMJNSA-N	460.152	-1.953	50	1	JAGF	
O=C1C[C@H]2SS[C@@]34C[C@@H]1[C@@H]([C@@H]2O)N3C(=O)[C@@]12C[C@H]3C(=O)[C@@H](S1)[C@H](O)[C@@H](O)[C@H]3N2C4=O	2356643423	SPLIJUQASWTCRI-FSHOSPEISA-N	470.550	-1.656	50	1	JAGF	
CCn1c(C)cc2c(c1=O)[C@H](c1cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c1=O)C(C#N)=C(N)O2	45356374	UNJNKDIEYMEDSO-XZDPQHSOSA-N	457.443	-1.115	50	1	JAGF	
N#CC=C1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@H]1O	2356445480	CMXAEQAICZQYKP-LQEBOWQMSA-N	451.428	-2.027	50	1	JAGF	
O=C(O)[C@H](I)[C@H](O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O	28707742	ZZYBMCXTCCAUGE-MXGCPANSSA-N	460.152	-1.953	50	1	JAGF	
O=NN(CCNC(=O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O)C(=O)NC1CCCCC1	49021525	MXKMUBXPAOXDBW-MOROJQBDSA-N	478.466	-1.119	50	1	JAGF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@]1(O)[C@H](O)[C@@H](Cl)[C@@]2(C)O	2356497775	YMUFZYYUSKBPQJ-GRAHDXRJSA-N	456.828	-3.704	50	1	JAGF	
CC(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](NC(=S)NNC(=O)Cn2cnc3ccccc32)[C@@H]1OC(C)=O	40379743	AGMPNTCOCIMOTM-QFACEVIFSA-N	495.514	-1.527	50	1	JAGF	
O=C(CI)NCCCC(=O)Nc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	169334270	FRXYEXJXRSVMHD-OPQQBVKSSA-N	496.258	-1.553	50	1	JAGF	
N=C1N[C@H](O)[C@]2(N1)[C@H](Cl)[C@H](CN)[C@@H]1CN3C(=O)c4[nH]cc(Br)c4[C@@H]4NC(=N)N[C@@]43[C@H]12	2356636233	AGJCGTPHERGMKD-ZKZHJZFFSA-N	498.773	-1.275	50	1	JAGF	
CS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCCCl)c3csc(N)n3)CN2C1	26968557	XZFUGLJRLGAMJX-ZEPKQQIQSA-N	492.923	-1.417	50	1	JAGF	
CCOC(=O)[C@H](I)[C@@H](O)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	33815176	GBQVDSCPDHOTTB-LXUNUROVSA-N	470.216	-1.423	50	1	JAGF	
Nc1nc(SCCC/C=C/B(O)O)nc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	195462142	JADSJMTVKLPVJU-BUUGPGLVSA-N	491.228	-1.423	50	1	JAGF	
O=C(N/N=C/[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO)c1ccncc1	299846178	YSBQRFPHHYAAEK-SYPPQURYSA-N	461.424	-4.943	50	1	JAGF	
CC1=C(C=O)C(C)(C)C[C@@H](O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356484551	YWKKEEQCONRJEC-NZSVXJBFSA-N	492.518	-2.669	50	1	JAGF	
CCOC(=O)[C@@H]1O[C@H]1C(=O)N(CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)Cc1ccccc1	27555841	NJHPYZQKULHGKL-XHSVMWQWSA-N	491.501	-2.086	50	1	JAGF	
CCOC(=O)[C@H]1O[C@H]1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC)NC(C)=O	73197959	RKUQFNRGTWIVKQ-VIRABCJISA-N	455.468	-2.432	50	1	JAGF	
O=C(N/N=C/[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO)c1ccncc1	299846179	YSBQRFPHHYAAEK-YLHZOGJYSA-N	461.424	-4.943	50	1	JAGF	
CO[C@@H]1[C@H](O)CC(=O)[C@@H]2C[C@@]34SS[C@@]5(C[C@@H]6C(=O)C[C@H](O)[C@H](O)[C@H]6N5C3=O)C(=O)N4[C@@H]12	2356551894	WHCJAHUVMGPUOK-DMLAJNGVSA-N	470.525	-1.735	50	1	JAGF	
CS[C@]12C[C@@H]3C(=O)C[C@H](O)[C@H](O)[C@@H]3N1C(=O)[C@@]13C[C@H]4C(=O)C[C@@H](SS1)[C@H](O)[C@H]4N3C2=O	2356642653	PWTRPOVBBGDOBW-HPBBCXEBSA-N	486.593	-1.018	50	1	JAGF	
C[C@@H]1C(=O)O[C@@H]2[C@H](O)[C@@]34[C@H]5OC(=O)[C@]3(O[C@H]3OC(=O)[C@H](O)[C@]34[C@H](C(C)(C)C)[C@H]5Cl)[C@@]12O	100934618	GXEIWFYPUUOBJY-KJPDZTQDSA-N	458.847	-1.152	50	1	JAGF	
CC(=O)N[C@@H]1[C@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](CO)[C@H](O)[C@H]1O	253640065	URIAPNSSDGNNQJ-LDSWDHKRSA-N	472.538	-3.745	50	1	JAGF	
CCCCCC[P@@](=O)(F)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	653740620	FUJNNDCZKGYIQM-GJIZEFRRSA-N	492.430	-1.630	50	1	JAGF	
O=S(=O)(Nc1cccc(B(O)O)c1)c1cccc(S(=O)(=O)Nc2cccc(B(O)O)c2)c1	169879930	BKZJNYNXBZSUPD-UHFFFAOYSA-N	476.106	-1.352	50	1	JAGF	
N=C(N)NNC(=O)C[C@@H]1NC(=O)[C@H](CCCCNC(=O)c2ccc(NC(=N)N)cc2)NC1=O	28128836	DBMZMOGFPMBRNK-STQMWFEESA-N	460.499	-2.220	50	1	JAGF	
N=C1N[C@H](O)[C@]2(N1)[C@H](Cl)[C@H](CN)[C@@H]1CN3C(=O)c4[nH]cc(Br)c4[C@@H]4NC(=N)N[C@]43[C@H]12	2356636231	AGJCGTPHERGMKD-QDOHQWOASA-N	498.773	-1.275	50	1	JAGF	
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CC(C)(O)[C@@H]1CC[C@]2(CO)[C@@H](O)CC[C@](C)(O)[C@H]2[C@@H]1OO[C@H]1O[C@@](C)(CO)[C@@H](O)[C@H](O)[C@H]1O	70450869	MCULUUJEKZWUJD-CAXSVAQJSA-N	480.551	-1.825	50	1	JAGF	biogenic,in-vitro
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CO[C@@H]1CC(=O)[C@@H]2C[C@@]34SS[C@@]5(C[C@@H]6C(=O)C[C@H](O)[C@H](O)[C@@H]6N5C3=O)C(=O)N4[C@H]2[C@H]1O	2356718244	OQBICUASXZODNX-XJDNETOESA-N	470.525	-1.735	50	1	JAGF	
CC(=O)N[C@@H]1[C@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)O[C@H](CO)[C@H](O)[C@H]1O	253640062	URIAPNSSDGNNQJ-JMWPGDJVSA-N	472.538	-3.745	50	1	JAGF	
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CC(C)(O)[C@@H]1CC[C@@]2(CO)[C@@H]([C@@H]1OO[C@@H]1O[C@](C)(CO)[C@H](O)[C@@H](O)[C@H]1O)[C@@](C)(O)CC[C@H]2O	2356365422	MCULUUJEKZWUJD-OYNMELMUSA-N	480.551	-1.825	50	1	JAGF	
CC(=O)N[C@@H]1[C@H](SS[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2NC(C)=O)O[C@@H](CO)[C@@H](O)[C@@H]1O	195187196	URIAPNSSDGNNQJ-GOTFKJSMSA-N	472.538	-3.745	50	1	JAGF	
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CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)O[C@@H](C)C(=O)N(C)N	169343072	RBMATDBXHRNDMH-MNXVOIDGSA-N	471.515	-2.173	50	1	JAGF	
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CS[C@@]12C[C@H]3C(=O)C[C@H](O)[C@H](O)[C@H]3N1C(=O)[C@@]13C[C@H]4C(=O)C[C@@H](SS1)[C@H](O)[C@H]4N3C2=O	73055721	PWTRPOVBBGDOBW-KKRNIYGSSA-N	486.593	-1.018	50	1	JAGF	
CCOC(=O)[C@@H]1O[C@@H]1C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)Cc1ccccc1	27554136	NJHPYZQKULHGKL-DSIZOQBWSA-N	491.501	-2.086	50	1	JAGF	
CCOC(=O)[C@H]1O[C@H]1C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)Cc1ccccc1	27554142	NJHPYZQKULHGKL-UHIXZJCNSA-N	491.501	-2.086	50	1	JAGF	
CC(=O)N[C@@H]1[C@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2NC(C)=O)O[C@@H](CO)[C@H](O)[C@@H]1O	195138478	URIAPNSSDGNNQJ-GSWIUWMFSA-N	472.538	-3.745	50	1	JAGF	
CCOC(=O)[C@@H]1O[C@@H]1C(=O)N(CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)Cc1ccccc1	27555838	NJHPYZQKULHGKL-COCCGSRQSA-N	491.501	-2.086	50	1	JAGF	
COc1c2c(cc3oc(COOC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc(=O)c13)O[C@@H](C(C)(C)O)C2	2356518518	SUDNOXYIQIGICL-SPLMMGKSSA-N	486.470	-1.240	50	1	JAGF	
C[C@H](N)C(=O)C[C@H](N[C@@H]1[C@@H]2C(=C(O)O[C@]1(C)C(Cl)Cl)C(=O)C[C@@H](O)[C@H]2O)C(N)=O	2356845763	OHEGFVQYOWWYOR-QDEPFAKESA-N	454.307	-1.222	50	1	JAGF	
N=C1N[C@H](O)[C@]2(N1)[C@H](Cl)[C@H](CN)[C@@H]1CN3C(=O)c4cc(Br)cn4[C@@H]4NC(=N)N[C@]43[C@H]12	2356426212	ZOAVDZVKZJOQGB-OPTQNVHGSA-N	498.773	-1.344	50	1	JAGF	
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CC(C)C1=C[C@@]2(CC[C@H]3C(CO)=CO[C@@H](OO[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]32)OC1=O	238737361	NSEYDGAIMBBUNU-UMWPPXHHSA-N	458.460	-1.129	50	1	JAGF	
CCOC(=O)[C@H]1O[C@@H]1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC)NC(C)=O	73197958	RKUQFNRGTWIVKQ-JURCDPSOSA-N	455.468	-2.432	50	1	JAGF	
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5OC(=O)[C@@]3(O[C@@H]3OC(=O)[C@H](O)[C@]34[C@@H](C(C)(C)C)[C@@H]5Cl)[C@@]12O	914431388	GXEIWFYPUUOBJY-RYIPEBLSSA-N	458.847	-1.152	50	1	JAGF	
O=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@@]4(C[C@@H]5C(=O)C[C@H](O)[C@H](O)[C@@H]5N4C1=O)C(=O)N23	2356728954	YNFKMTRYYNDXHU-GJHKDHNBSA-N	456.498	-2.389	50	1	JAGF	
O=C1C[C@H]2SS[C@@]34C[C@@H]1[C@@H]([C@H]2O)N3C(=O)[C@@]12C[C@H]3C(=O)[C@@H](S1)[C@H](O)[C@H](O)[C@H]3N2C4=O	139984295	SPLIJUQASWTCRI-KZOHNSNHSA-N	470.550	-1.656	50	1	JAGF	
O=NN(CCCl)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	169334190	UHKBDYUSMUGOKE-VNQPAINQSA-N	475.835	-4.458	50	1	JAGF	
CC1=C(C=O)C(C)(C)C[C@@H](O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356484552	YWKKEEQCONRJEC-UTYZIXSJSA-N	492.518	-2.669	50	1	JAGF	
CO[C@H]1CC(=O)[C@H]2C[C@@]34SS[C@]5(C[C@@H]6C(=O)C[C@H](OC)[C@H](O)[C@@H]6N5C3=O)C(=O)N4[C@H]2[C@H]1O	40379977	WZZFRBNMRXVFNQ-UDLXUQTMSA-N	484.552	-1.081	50	1	JAGF	in-vitro
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CC1(C)Oc2cc3oc(CO)cc(=O)c3c(O)c2C[C@H]1OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	70451055	PYNYKKYWAPUZQF-NEIOYTPDSA-N	472.443	-1.543	50	1	JAGF	biogenic,in-vitro
CC1(C)Oc2cc3oc(CO)cc(=O)c3c(O)c2C[C@@H]1OOC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	2356357045	PYNYKKYWAPUZQF-CYWCIJTPSA-N	472.443	-1.543	50	1	JAGF	
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CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](S(=O)(=O)OO)[C@H]2O)[C@@H]1O[C@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O	238809033	HUSUXLIMIWHZKE-NLYVCIBGSA-N	609.556	-6.575	50	1	JAGF	
N=C1N[C@@H](O)[C@@]2(N1)[C@@H](Cl)[C@H](CN)[C@H]1CN3C(=O)c4ccc(Br)n4[C@@H]4NC(=N)N[C@@]43[C@@H]12	1857759069	PUCAJVZXHCNKRF-ZAEKXRTNSA-N	498.773	-1.344	50	1	JAGF	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)B(O)O	170194937	LVJFWIWJZGNUGU-CVEARBPZSA-N	478.359	-1.211	50	1	JAGF	
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CC(C)(O)[C@@H]1CC[C@@]2(CO)[C@@H]([C@@H]1OO[C@@H]1O[C@](C)(CO)[C@H](O)[C@H](O)[C@@H]1O)[C@@](C)(O)CC[C@H]2O	2356365423	MCULUUJEKZWUJD-VJAPJZMISA-N	480.551	-1.825	50	1	JAGF	
CO[C@@H]1[C@H](O)CC(=O)[C@@H]2C[C@@]34SS[C@@]5(C[C@@H]6C(=O)C[C@H](O)[C@H](O)[C@@H]6N5C3=O)C(=O)N4[C@@H]12	2356551893	WHCJAHUVMGPUOK-BETUGBLVSA-N	470.525	-1.735	50	1	JAGF	
CC(=O)N[C@@H]1[C@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)O[C@@H](CO)[C@H](O)[C@H]1O	169351567	URIAPNSSDGNNQJ-SPXUGYJKSA-N	472.538	-3.745	50	1	JAGF	
CN1C(=O)CN2C(=O)[C@H](COC(=O)c3cccc4c3NC(=O)[C@](O)(CO)O4)NC(=O)[C@@]12CCl	2356835193	KPJFZDGJKLVKPY-GJPSWQHZSA-N	482.833	-2.411	50	1	JAGF	
CO[C@H]1CC(=O)[C@@H]2C[C@@]34SS[C@]5(C[C@H]6C(=O)C[C@H](O)[C@H](O)[C@H]6N5C3=O)C(=O)N4[C@@H]2[C@H]1O	299831882	OQBICUASXZODNX-NCRURJJJSA-N	470.525	-1.735	50	1	JAGF	
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CO[C@@H]1CC(=O)[C@@H]2C[C@@]34SS[C@@]5(C[C@@H]6C(=O)C[C@H](O)[C@H](O)[C@@H]6N5C3=O)C(=O)N4[C@@H]2[C@H]1O	2356718242	OQBICUASXZODNX-HPBBCXEBSA-N	470.525	-1.735	50	1	JAGF	
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COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@](C)(O)[C@H](Cl)[C@H](O)[C@@]12O	2356497776	YMUFZYYUSKBPQJ-KZASYURASA-N	456.828	-3.704	50	1	JAGF	
CC(=O)N[C@@H]1[C@H](SS[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)O[C@@H](CO)[C@H](O)[C@H]1O	169351569	URIAPNSSDGNNQJ-KLKABCNKSA-N	472.538	-3.745	50	1	JAGF	
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C[C@H]1[C@@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C=O)[C@]2(O)C[C@H]1OC(=O)c1ccccc1	238735467	AWQBAJVTZVKMIB-VSZQASICSA-N	480.466	-1.145	50	1	JAGF	
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