smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CO[C@H]1O[C@H](CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@@H](O)[C@@H](O)[C@@H]1O	96174782	RQZAHIDQDBOMNL-SSKLVLDBSA-N	387.301	-1.313	5	1	GABF	
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]1O	2356826668	VDUXCWJUZIOGJA-YCRWKWEJSA-N	382.278	-2.786	5	1	GABF	
COc1ccc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2c1	17126581	OBNXUFLEFUHBGJ-NTZNESFSSA-N	378.341	-2.332	5	1	GABF	
CN(CCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)Cn1ccnc1[N+](=O)[O-]	29131721	PHKCOZLTLBKAPP-UUWLPUTASA-N	390.349	-2.934	5	1	GABF	
CS(=O)(=O)CC[C@H](N)C(=O)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	64393115	VTQQKZOMGKELNV-XQQFMLRXSA-N	375.403	-1.133	5	1	GABF	
Cc1c([N+](=O)[O-])cc(NO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]	62237882	YBIKXELGQAEZAC-QWQWKMKNSA-N	375.290	-1.045	5	1	GABF	in-vitro
CS(=O)(=O)CC[C@H](N)C(=O)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	64453474	VTQQKZOMGKELNV-RWMBFGLXSA-N	375.403	-1.133	5	1	GABF	
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]1O	165586518	VDUXCWJUZIOGJA-UJDFUTJXSA-N	382.278	-2.786	5	1	GABF	
CS(=O)(=O)CC[C@H](N)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	64448689	VTQQKZOMGKELNV-YNEHKIRRSA-N	375.403	-1.133	5	1	GABF	
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]1O	2356821033	PUSAAHYGRLPDMQ-JJDXKYNWSA-N	382.278	-2.786	5	1	GABF	
O=[N+]([O-])c1cc(-c2n[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc([N+](=O)[O-])c1	169311042	YUWIIAKGBHNAHS-RMPHRYRLSA-N	397.300	-1.197	5	1	GABF	
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	36056873	JYMSGLBGTRWUEN-VSBTWAGUSA-N	392.368	-2.233	5	1	GABF	
CO[C@H]1O[C@H](CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@@H](O)[C@H](O)[C@@H]1O	96174784	RQZAHIDQDBOMNL-JLDUMIBSSA-N	387.301	-1.313	5	1	GABF	
Cc1c(NO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	62237843	FDHKZWGRIMCNIS-CKIKVBCHSA-N	375.290	-1.045	5	1	GABF	in-vitro
Cc1c(NO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	62237835	FDHKZWGRIMCNIS-ZOLYEBIHSA-N	375.290	-1.045	5	1	GABF	in-vitro
COCn1c(=O)n(C)c(=O)c2c1nc1c(c(=O)n(C)c(=O)n1COC)[n+]2[O-]	1645628	QSCPXNCARHFRGF-UHFFFAOYSA-N	380.317	-3.050	5	1	GABF	
[O-][N+](O)(O)C[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O	169697578	QVLDCBLGGOVRLF-TWBCTODHSA-N	384.349	-1.261	5	1	GABF	
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2cc1C	36056874	JYMSGLBGTRWUEN-YGSHXTJESA-N	392.368	-2.233	5	1	GABF	
CN(C)c1ccc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2c1	13151524	POFQIYPMXBAUKU-MBNYWOFBSA-N	391.384	-2.274	5	1	GABF	
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n([C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	36056872	JYMSGLBGTRWUEN-XNIJJKJLSA-N	392.368	-2.233	5	1	GABF	
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]1O	238778181	VDUXCWJUZIOGJA-UHUARQJVSA-N	382.278	-2.786	5	1	GABF	
O=C(O)CNC(=O)CNC(=O)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	15261963	UAFHQCJHLOZNKP-UHFFFAOYSA-N	383.273	-1.450	5	1	GABF	
CO[C@@H]1O[C@H](CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@@H](O)[C@H](O)[C@@H]1O	96174785	RQZAHIDQDBOMNL-VXUPGSCNSA-N	387.301	-1.313	5	1	GABF	
CN(C)c1ccc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@H](O)[C@@H](O)CO)c2c1	2770040	POFQIYPMXBAUKU-DYEKYZERSA-N	391.384	-2.274	5	1	GABF	
Cc1cc2nc3c(=O)[nH]c(=O)[nH]c3[n+](C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C	100018264	AUNGANRZJHBGPY-MBNYWOFBSA-O	377.377	-2.256	5	1	GABF	in-vitro
Cc1cc2cc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C	17425043	XHELUUHUHSGXOC-QLFBSQMISA-N	375.381	-1.119	5	1	GABF	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1OCc1ccc([N+](=O)[O-])cc1	169319727	JRBJBOWFIBDZEO-RGCMKSIDSA-N	395.324	-1.365	5	1	GABF	
Cc1cc(=O)c(=CO)c2oc3c4c(c(=O)c(=CO)c=3oc(=O)c1=2)C(=O)O[C@@H]4O	2356742680	SGNGKKZHLCBIOI-SFHVURJKSA-N	386.268	-1.536	5	1	GABF	
Cc1cc2nc3c(=O)n(O)c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	2356842809	MYIDQVAFCBPUQH-SCRDCRAPSA-N	392.368	-2.013	5	1	GABF	
CO[C@H]1O[C@H](CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@@H]1O	96174826	XMBJCYIDIWGUNQ-KVSVUVNWSA-N	378.359	-1.673	5	1	GABF	
CO[C@@H]1O[C@H](CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@@H]1O	96174829	XMBJCYIDIWGUNQ-NAWOPXAZSA-N	378.359	-1.673	5	1	GABF	
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]1O	31343568	VDUXCWJUZIOGJA-BWHCZOGYSA-N	382.278	-2.786	5	1	GABF	
CC(=O)N[C@H]1[C@H](O)O[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)[C@H](O)[C@@H]1O	64633730	VGSHXNQBJVLXRV-UJPOAAIJSA-O	387.346	-2.230	5	1	GABF	in-vitro
COCCn1nnc2cc3c(=O)n([C@H](C)Cn4ncnn4)nnc3cc2c1=O	43203528	HFCHCAIXYIEPEP-SECBINFHSA-N	384.360	-1.210	5	1	GABF	
Cc1cc2cc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@H](O)[C@@H](O)CO)c2cc1C	17425050	XHELUUHUHSGXOC-ILXRZTDVSA-N	375.381	-1.119	5	1	GABF	
Cc1c(NO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	62237845	FDHKZWGRIMCNIS-QWQWKMKNSA-N	375.290	-1.045	5	1	GABF	in-vitro
Cc1cc(=O)c(=CO)c2oc3c4c(c(=O)c(=CO)c=3oc(=O)c1=2)C(=O)O[C@H]4O	2356742679	SGNGKKZHLCBIOI-GOSISDBHSA-N	386.268	-1.536	5	1	GABF	
NC1=NC(=O)[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1	27625735	HQQZCRFTLHRIQW-SCKNXLPGSA-O	376.342	-4.314	5	1	GABF	
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@@H](O)[C@@H](O)CO)c2cc1N	17189217	BZHBNLOEUZEUOA-GMXVVIOVSA-N	377.357	-2.450	5	1	GABF	biogenic
Cc1cc2nc3c(O)nc(=O)nc-3n([C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)c2cc1C	253618502	JYMSGLBGTRWUEN-QZDOHJIMSA-N	392.368	-1.820	5	1	GABF	
CS(=O)(=O)CC[C@H](N)C(=O)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	64390688	VTQQKZOMGKELNV-AVGNSLFASA-N	375.403	-1.133	5	1	GABF	
Cc1cc2nc3c(=O)n(O)c(=O)nc-3n(C[C@H](O)[C@@H](O)[C@H](O)CO)c2cc1C	2356842808	MYIDQVAFCBPUQH-OUCADQQQSA-N	392.368	-2.013	5	1	GABF	
Cc1c([N+](=O)[O-])cc(NO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]	62237876	YBIKXELGQAEZAC-CLPYTZEMSA-N	375.290	-1.045	5	1	GABF	in-vitro
CO[C@@H]1O[C@H](CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@@H](O)[C@@H](O)[C@@H]1O	96174783	RQZAHIDQDBOMNL-MPLKPFFPSA-N	387.301	-1.313	5	1	GABF	
Cc1c([N+](=O)[O-])cc(NO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]	62237881	YBIKXELGQAEZAC-CKIKVBCHSA-N	375.290	-1.045	5	1	GABF	in-vitro
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2cc1C	36056875	JYMSGLBGTRWUEN-KBNOKHGBSA-N	392.368	-2.233	5	1	GABF	
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)[C@H](O)[C@@H]1O	64633728	VGSHXNQBJVLXRV-LBELIVKGSA-O	387.346	-2.230	5	1	GABF	in-vitro
O=[N+]([O-])c1ccc(-n2cc(CCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1	73170118	DGNCIOKJDPOOAI-OWYFMNJBSA-N	396.356	-1.466	5	1	GABF	
Cc1c(NO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	2356844095	FDHKZWGRIMCNIS-RXGFPQBGSA-N	375.290	-1.045	5	1	GABF	
Cc1c([N+](=O)[O-])cc(NO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]	2356867947	YBIKXELGQAEZAC-FHUSYTEZSA-N	375.290	-1.045	5	1	GABF	
Cc1cc2nc3c(=O)n(O)c(=O)nc-3n(C[C@H](O)[C@H](O)[C@@H](O)CO)c2cc1C	2356842807	MYIDQVAFCBPUQH-OBJOEFQTSA-N	392.368	-2.013	5	1	GABF	
NC1=NC(=O)[N@@+]([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1	253682337	HQQZCRFTLHRIQW-QMMCZSJYSA-O	376.342	-4.314	5	1	GABF	
O=[N+]([O-])c1ccc(Cn2cc(C[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1	73222783	ISRVZUYHRLVGIM-ZVDSWSACSA-N	380.357	-1.381	5	1	GABF	
Cc1c(NO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	62237839	FDHKZWGRIMCNIS-CLPYTZEMSA-N	375.290	-1.045	5	1	GABF	in-vitro
NC1=NC(=O)[N@+]([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1	253682342	HQQZCRFTLHRIQW-UWCDNMSWSA-O	376.342	-4.314	5	1	GABF	
CN(C)c1ccc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@H](O)[C@H](O)CO)c2c1	6136022	POFQIYPMXBAUKU-BZPMIXESSA-N	391.384	-2.274	5	1	GABF	
CN(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)Cn1ccnc1[N+](=O)[O-]	29131723	PHKCOZLTLBKAPP-WSLQDRLSSA-N	390.349	-2.934	5	1	GABF	
Cc1c(NO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	2356844094	FDHKZWGRIMCNIS-FHUSYTEZSA-N	375.290	-1.045	5	1	GABF	
Cc1c([N+](=O)[O-])cc(NO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]	2356867948	YBIKXELGQAEZAC-RXGFPQBGSA-N	375.290	-1.045	5	1	GABF	
O=[N+]([O-])c1ccc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1	73164036	IADVFBJVFUUNFY-MRLBHPIUSA-N	382.329	-1.508	5	1	GABF	
CO[C@H]1O[C@H](CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@@H]1O	96174828	XMBJCYIDIWGUNQ-BNDIWNMDSA-N	378.359	-1.673	5	1	GABF	
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@@H](O)CO)c2cc1N	1617078	BZHBNLOEUZEUOA-GVXVVHGQSA-N	377.357	-2.450	5	1	GABF	biogenic
[O-][N+](O)(O)C[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O	169697577	QVLDCBLGGOVRLF-BAYCTPFLSA-N	384.349	-1.261	5	1	GABF	
Cc1c([N+](=O)[O-])cc(NO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]	62237873	YBIKXELGQAEZAC-ZOLYEBIHSA-N	375.290	-1.045	5	1	GABF	in-vitro
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n([C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C	20033236	JYMSGLBGTRWUEN-CNXAATOLSA-N	392.368	-2.233	5	1	GABF	
Cc1cc2nc3c(=O)n(O)c(=O)nc-3n(C[C@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C	2356842810	MYIDQVAFCBPUQH-SGMGOOAPSA-N	392.368	-2.013	5	1	GABF	
CN(C)c1ccc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@H](O)CO)c2c1	6136023	POFQIYPMXBAUKU-YRGRVCCFSA-N	391.384	-2.274	5	1	GABF	
CO[C@@H]1O[C@H](CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@@H]1O	96174827	XMBJCYIDIWGUNQ-NJMOYASZSA-N	378.359	-1.673	5	1	GABF	
Cc1cc2nc3c(O)nc(=O)nc-3n([C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c2cc1C	253618501	JYMSGLBGTRWUEN-MZXFEWSRSA-N	392.368	-1.820	5	1	GABF	
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@H](O)[C@@H](O)CO)c2cc1N	17189220	BZHBNLOEUZEUOA-MDZLAQPJSA-N	377.357	-2.450	5	1	GABF	
CN(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)Cn1ccnc1[N+](=O)[O-]	29131729	PHKCOZLTLBKAPP-KABOQKQYSA-N	390.349	-2.934	5	1	GABF	
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]1O	2356821034	PUSAAHYGRLPDMQ-YCRWKWEJSA-N	382.278	-2.786	5	1	GABF	
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC[C@@H](O)[C@H](O)[C@@H](O)CO)c2cc1C	85541692	OIYSVGBCXPFZHF-IPYPFGDCSA-N	390.396	-1.333	5	1	GABF	biogenic,in-vitro