smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc([N+](=O)[O-])cc1	2356844059	SLODPKVDAXWJTG-QXFLBKNJSA-N	491.402	-3.623	5	1	JABF	
O=C(CC[N+](=O)[O-])OC[C@H]1O[C@H](OC(=O)CC[N+](=O)[O-])[C@@H](O)[C@H](O)[C@H]1OC(=O)CC[N+](=O)[O-]	2356821001	GYHRQRFMWSVZDC-VQDAWAOLSA-N	483.339	-2.568	5	1	JABF	
O=C(CCCC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O)Nc1nnc(-c2nc([N+](=O)[O-])c[nH]2)s1	253648691	WTMFPXMQCAJYAW-GVSVKXBUSA-N	487.451	-2.139	5	1	JABF	
O=[N+]([O-])CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3OC[C@@](O)(CO)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356851588	GVFCXNBFDQOBRP-VYGHDBGSSA-N	461.420	-2.851	5	1	JABF	
O=C(CCCC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)Nc1nnc(-c2nc([N+](=O)[O-])c[nH]2)s1	27517269	WTMFPXMQCAJYAW-PMCGLCICSA-N	487.451	-2.139	5	1	JABF	
O=[N+]([O-])CCc1ccc(O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1	238774347	FRYHJHNDJMHODU-CJQFLFKFSA-N	461.420	-2.852	5	1	JABF	
O=C(CC[N+](=O)[O-])OC[C@H]1O[C@H](OC(=O)CC[N+](=O)[O-])[C@H](OC(=O)CC[N+](=O)[O-])[C@H](O)[C@@H]1O	238778315	CNURKUNYCXCBEK-QWPVENPASA-N	483.339	-2.568	5	1	JABF	
O=[N+]([O-])c1cc(N[C@@H]2O[C@@H](CO)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)ccc1Cl	169313969	QPOODVQRCKPSRB-BKAYQUQKSA-N	496.853	-2.716	5	1	JABF	
O=[N+]([O-])CCc1ccc(O[C@@H]2O[C@@H](CO[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)cc1	14614116	ZHVLPKFAODFQST-OCCQUJFMSA-N	461.420	-2.852	5	1	JABF	endogenous,in-man
O=C(CC[N+](=O)[O-])OC[C@H]1O[C@@H](OC(=O)CC[N+](=O)[O-])[C@@H](OC(=O)CC[N+](=O)[O-])[C@H](O)[C@H]1O	2356818559	CNURKUNYCXCBEK-HGHBOVCJSA-N	483.339	-2.568	5	1	JABF	
O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	238778026	ZGWCYKZKLZNQQX-MWKRTYNOSA-N	463.392	-3.402	5	1	JABF	
O=[N+]([O-])CCc1ccc(O[C@H]2O[C@@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	95909582	GVFCXNBFDQOBRP-JZKAFWOFSA-N	461.420	-2.851	5	1	JABF	biogenic,in-vitro
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587235374	KFRPBDOFJLERAZ-CXECBNLGSA-N	471.379	-2.107	5	1	JABF	
O=c1c2cccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2oc2c(S(=O)(=O)O)c(O)cc(O)c12	2356442143	PTYSSAGSVAYSDY-NQFCYCSRSA-N	486.407	-1.217	5	1	JABF	
Cc1cc2[nH]c(CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)nc2cc1[N+](=O)[O-]	587227308	KNCJBZDNIYCMGK-UHFFFAOYSA-N	491.465	-3.181	5	1	JABF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](O)[C@H]1O	95604103	NPGZPLKKVKQFTQ-MEQWQQMJSA-N	465.404	-1.559	5	3	JABF	
Cc1cc2nc3c(=O)n(CC(=O)NCCCN)c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	73199695	KMMWBRHPYUHWIV-FCEWJHQRSA-N	490.517	-2.785	5	1	JABF	
O=c1c2cccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2oc2c(S(=O)(=O)O)c(O)cc(O)c12	2356442144	PTYSSAGSVAYSDY-ZUCCSGASSA-N	486.407	-1.217	5	1	JABF	
O=[N+]([O-])c1cc(N[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)ccc1Cl	13424885	QPOODVQRCKPSRB-LQIPXWEVSA-N	496.853	-2.716	5	1	JABF	
NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCc1nc2cc([N+](=O)[O-])cnc2[nH]1	587227807	YJXVIAVXFCVKQL-UHFFFAOYSA-N	478.426	-4.094	5	1	JABF	
O=[N+]([O-])CCc1ccc(O[C@@H]2O[C@@H](CO[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)cc1	14614114	ZHVLPKFAODFQST-AHQZEJRJSA-N	461.420	-2.852	5	1	JABF	endogenous,in-man
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)[C@@H](O)[C@H](O)[C@H]1O	587273697	FSMQOKFJHKVWEM-KVYUDQOQSA-N	470.830	-1.020	5	1	JABF	
C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O	8690390	DJBASJSZPLFFCX-HJIKLVIJSA-N	481.441	-1.612	5	3	JABF	
O=[N+]([O-])c1cc(N[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)ccc1Cl	169313971	QPOODVQRCKPSRB-XNNGJYLFSA-N	496.853	-2.716	5	1	JABF	
O=C(CCCC(=O)N[C@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)Nc1nnc(-c2nc([N+](=O)[O-])c[nH]2)s1	169323482	WTMFPXMQCAJYAW-UWVWMSNKSA-N	487.451	-2.139	5	1	JABF	
O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H]([C@H](O)CO[C@@H]3O[C@@H]([C@H](O)CF)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1	653721964	UREMXVAGMKBJIN-WSJZKINQSA-N	465.383	-2.425	5	1	JABF	
O=[N+]([O-])CCc1ccc(O[C@H]2O[C@@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	95909594	FRYHJHNDJMHODU-DKHPEDBXSA-N	461.420	-2.852	5	1	JABF	biogenic,in-vitro
N[C@@H](CCC(=O)O)C(=O)N[C@@H](CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1)C(=O)NCC(=O)O	299851197	BDWLLPFUKGHHEZ-IUCAKERBSA-N	494.439	-3.311	5	1	JABF	
CC(=O)OC[C@@H]1O[C@H](n2cc([N+](=O)[O-])c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	105506500	ZXCJLGKKILPOCK-SVZOTFJBSA-N	487.374	-1.300	5	1	JABF	
C[C@H](NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(=O)O)C(N)=O	621478539	XURYGZOFKBJSKO-VCOSZWKGSA-N	492.489	-1.676	5	1	JABF	
O=C(OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc([N+](=O)[O-])cc1	2356844060	SLODPKVDAXWJTG-RAAZCRQKSA-N	491.402	-3.623	5	1	JABF	
O=C(NCCN1CCOCC1)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1	15623492	WUPHPSHNWMGIKP-RDHIYWLCSA-N	457.436	-2.165	5	1	JABF	in-vitro
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(O)nc(N)nc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587275136	WCBQMASQBSVUSS-KVYUDQOQSA-N	452.384	-1.749	5	1	JABF	
CC(=O)OC[C@H]1O[C@H](n2cc([N+](=O)[O-])c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	17217579	ZXCJLGKKILPOCK-KDEOKCCVSA-N	487.374	-1.300	5	1	JABF	
O=[N+]([O-])CCc1ccc(O[C@@H]2O[C@@H](CO[C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)cc1	14614115	ZHVLPKFAODFQST-GGKNJYOYSA-N	461.420	-2.852	5	1	JABF	endogenous,in-man
O=C(CC[N+](=O)[O-])OC[C@H]1O[C@@H](OC(=O)CC[N+](=O)[O-])[C@@H](O)[C@H](O)[C@H]1OC(=O)CC[N+](=O)[O-]	2356821000	GYHRQRFMWSVZDC-MQQITINDSA-N	483.339	-2.568	5	1	JABF	
O=C(CC[N+](=O)[O-])OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OC(=O)CC[N+](=O)[O-])[C@@H]1OC(=O)CC[N+](=O)[O-]	238750825	GFOGCXYGOSHKDY-FYIZZCSQSA-N	483.339	-2.568	5	1	JABF	
O=[N+]([O-])CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356804427	FRYHJHNDJMHODU-QRIUSTGUSA-N	461.420	-2.852	5	1	JABF	
N[C@@H](CCC(=O)N[C@@H](CS[C@H](O)OCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O	33821338	QYFGPQQSJQOGEO-ZJNRKIDTSA-N	488.475	-1.002	5	1	JABF	in-vivo
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1CSC[C@H](N)C(=O)O	31519095	HVFIAICIIKQZDS-HPGNRBDVSA-N	495.514	-2.387	5	1	JABF	in-vivo
O=[N+]([O-])CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356836613	ZHVLPKFAODFQST-APRDZNGDSA-N	461.420	-2.852	5	1	JABF	
O=[N+]([O-])CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356804424	FRYHJHNDJMHODU-FECFWOADSA-N	461.420	-2.852	5	1	JABF	
O=[N+]([O-])CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356836615	ZHVLPKFAODFQST-FCSTYLMUSA-N	461.420	-2.852	5	1	JABF	
O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)cc1	138648299	KCWRTBVFTGKBRA-XBCQJDOOSA-N	463.392	-3.402	5	1	JABF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(O)nc(S)nc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587275134	WBCRERVRWJDYAM-KVYUDQOQSA-N	469.436	-1.043	5	1	JABF	
O=C(CCCC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)Nc1nnc(-c2nc([N+](=O)[O-])c[nH]2)s1	27517267	WTMFPXMQCAJYAW-ALMGUZSWSA-N	487.451	-2.139	5	1	JABF	
O=[N+]([O-])c1cc(N[C@H]2O[C@@H](CO)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)ccc1Cl	169313970	QPOODVQRCKPSRB-HLFRROIZSA-N	496.853	-2.716	5	1	JABF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cccc(S(N)(=O)=O)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274859	NYFHXCDTRXBKJY-RNGZQALNSA-N	498.474	-1.180	5	1	JABF	
O=C(CCCC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)Nc1nnc(-c2nc([N+](=O)[O-])c[nH]2)s1	253648696	WTMFPXMQCAJYAW-QFOJHOEUSA-N	487.451	-2.139	5	1	JABF	
Nc1nc2c(c(=O)[nH]1)[n+](Cc1cccc([N+](=O)[O-])c1)cn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	49069045	SUMJIKRGNXINOK-XNIJJKJLSA-O	499.353	-1.721	5	1	JABF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(O)nc(O)nc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274133	GEVDBMKGMWOCLV-KVYUDQOQSA-N	453.368	-1.626	5	1	JABF	
O=[N+]([O-])c1cc(N[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)ccc1Cl	169313972	QPOODVQRCKPSRB-LRSSBTLISA-N	496.853	-2.716	5	1	JABF	
O=C(CC[N+](=O)[O-])OC[C@H]1O[C@@H](OC(=O)CC[N+](=O)[O-])[C@H](O)[C@@H](OC(=O)CC[N+](=O)[O-])[C@@H]1O	165587040	GMVDXUCYQNLMQL-LPCRZITISA-N	483.339	-2.568	5	1	JABF	
O=C(OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc([N+](=O)[O-])cc1	2356844062	SLODPKVDAXWJTG-WMAVIBGTSA-N	491.402	-3.623	5	1	JABF	
O=C(CC[N+](=O)[O-])OC[C@H]1O[C@H](OC(=O)CC[N+](=O)[O-])[C@@H](O)[C@H](OC(=O)CC[N+](=O)[O-])[C@H]1O	2356873971	GMVDXUCYQNLMQL-JMEDSEKFSA-N	483.339	-2.568	5	1	JABF	
N[C@@H](CCC(=O)N[C@H](CS[C@H](O)OCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O	35278673	QYFGPQQSJQOGEO-VEVIJQCQSA-N	488.475	-1.002	5	1	JABF	in-vivo
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587236111	ZYVKOUWYKSGNTQ-CXECBNLGSA-N	460.827	-1.362	5	1	JABF	
O=[N+]([O-])CCc1ccc(O[C@@H]2O[C@@H](CO[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@H]2O)cc1	86045576	ZHVLPKFAODFQST-ATTBXUMLSA-N	461.420	-2.852	5	1	JABF	in-man
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(S(N)(=O)=O)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274318	IUDXNYXYFGOMTP-RNGZQALNSA-N	498.474	-1.180	5	1	JABF	
NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCc1nc2cncc([N+](=O)[O-])c2[nH]1	587227251	JZGCREQLHHKPII-UHFFFAOYSA-N	478.426	-4.094	5	1	JABF	
O=C(CC[N+](=O)[O-])OC[C@H]1O[C@H](O)[C@@H](OC(=O)CC[N+](=O)[O-])[C@H](O)[C@H]1OC(=O)CC[N+](=O)[O-]	2356816802	HVIKXEUKTYTTJF-KQKFKXPDSA-N	483.339	-2.568	5	1	JABF	
Cc1cc2nc3c(O)nc(=O)[nH]c3[n+](C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O)c2cc1C=O	584905444	TZAPMZFMEMVUSE-MBNYWOFBSA-O	471.339	-2.223	5	1	JABF	in-vitro
CC(=O)OC[C@@H]1O[C@H](n2cc([N+](=O)[O-])c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	17217576	ZXCJLGKKILPOCK-PFFSRIRZSA-N	487.374	-1.300	5	1	JABF	
O=[N+]([O-])c1cc(N[C@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)ccc1Cl	13424884	QPOODVQRCKPSRB-SQNTVTIRSA-N	496.853	-2.716	5	1	JABF	
O=[N+]([O-])CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356836614	ZHVLPKFAODFQST-BQUMSZHFSA-N	461.420	-2.852	5	1	JABF	
O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H]([C@H](O)CF)[C@H](O)[C@H]2O[C@@H]2O[C@@H]([C@H](O)CF)[C@H](O)[C@H]2O)cc1	135936704	OBJMLEGXAFVSRO-XBCQJDOOSA-N	467.374	-1.448	5	1	JABF	
Cc1cc2nc3c(=O)[nH]c(=O)[nH]c3[n+](C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C	11524518	ANKZYBDXHMZBDK-SCRDCRAPSA-O	457.356	-2.139	5	1	JABF	in-vitro
O=C(CC[N+](=O)[O-])OC[C@H]1O[C@H](OC(=O)CC[N+](=O)[O-])[C@H](O)[C@@H](O)[C@@H]1OC(=O)CC[N+](=O)[O-]	238749785	GYHRQRFMWSVZDC-QWPVENPASA-N	483.339	-2.568	5	1	JABF	
C[N+](C)(C)CCO[P@@](=O)(O)O[P@@](=O)(O)O[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O	40440356	QHMFEMKJMHEXGU-WRWGMCAJSA-O	475.308	-1.641	5	1	JABF	
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