smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
OC[C@H](O)[C@@H](O)[C@H](O)C1NNC(=S)NN1	4018038	LGVKIZKQKNTEPW-NUNKFHFFSA-N	238.269	-4.126	10	40	BACB	
COCC1=NNC(=O)/C1=C/NN1CCOCC1	100375036	PYEQYESVAJKWSK-SOFGYWHQSA-N	240.263	-1.161	10	40	BACB	
COCC1=NNC(=O)/C1=C/NCC(=O)OC	95921756	WIYFDTWEGLGKLE-ZZXKWVIFSA-N	227.220	-1.235	10	40	BACB	
OC[C@H](O)[C@H](O)[C@H](O)C1NNC(=S)NN1	4018036	LGVKIZKQKNTEPW-HZLVTQRSSA-N	238.269	-4.126	10	40	BACB	
[N-]=[N+]=N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	97973198	KSRDTSABQYNYMP-SXUWKVJYSA-N	205.170	-1.903	10	40	BACB	
[N-]=[N+]=N[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	88466433	KSRDTSABQYNYMP-DGPNFKTASA-N	205.170	-1.903	10	40	BACB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1N=[N+]=[N-]	4530730	QYZPIZZUWJKSTF-XUVCUMPTSA-N	219.197	-1.249	10	40	BACB	
CC(=O)N[C@@H]1[C@H](N=[N+]=[N-])O[C@H](CO)[C@@H](O)[C@@H]1O	44960081	CCZCDCDASZJFGK-OZRXBMAMSA-N	246.223	-1.760	10	40	BACB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1N=[N+]=[N-]	4530732	QYZPIZZUWJKSTF-ZYNSJIGGSA-N	219.197	-1.249	10	40	BACB	
[N-]=[N+]=N[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	97973196	KSRDTSABQYNYMP-TVIMKVIFSA-N	205.170	-1.903	10	40	BACB	
CN1C(=O)C(=CNCCO)C(=O)N(C)C1=O	142045122	LGANXKRFILRQIX-UHFFFAOYSA-N	227.220	-1.497	10	40	BACB	
CC(=O)N[C@@H]1[C@@H](N=[N+]=[N-])O[C@@H](CO)[C@@H](O)[C@H]1O	6295960	CCZCDCDASZJFGK-RLMOJYMMSA-N	246.223	-1.760	10	40	BACB	
OC[C@@H](O)[C@H](O)[C@H](O)C1NNC(=S)NN1	4018037	LGVKIZKQKNTEPW-UZBSEBFBSA-N	238.269	-4.126	10	40	BACB	
O=C1NC(=S)NC(=O)C1=CNn1cnnc1	17204113	AGNYVMCKJRQLHH-UHFFFAOYSA-N	238.232	-1.764	10	40	BACB	
CC(=O)NCCNC=C1C(=O)NC(=O)NC1=O	25571519	LZQJCKWONFHXHM-UHFFFAOYSA-N	240.219	-2.038	10	40	BACB	
O=C(/N=N/C(=O)NCCO)NCCO	17139657	HHPYLMLNMNDPAL-MDZDMXLPSA-N	204.186	-1.158	10	40	BACB	
NS(=O)(=O)NN=NNS(N)(=O)=O	301054805	KTHUNAISSBYPFC-UHFFFAOYSA-N	218.220	-3.145	10	40	BACB	
COCC1=NNC(=O)/C1=C\NN1CCOCC1	15988069	PYEQYESVAJKWSK-VURMDHGXSA-N	240.263	-1.161	10	40	BACB	
[N-]=[N+]=N[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O	4529977	KSRDTSABQYNYMP-GKFJPSPNSA-N	205.170	-1.903	10	40	BACB	
O=C1NC(=O)C(=CNCCc2c[nH]cn2)C(=O)N1	19899368	NVXXAAUGYGHBBT-UHFFFAOYSA-N	249.230	-1.208	10	40	BACB	
[N-]=[N+]=NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	136895659	VGCOVRUENPCVTD-HEIBUPTGSA-N	249.223	-1.887	10	40	BACB	in-vitro
O=C1c2no[n+]([O-])c2C(=O)c2c1no[n+]2[O-]	2290214	UJKBAHNSXXUDBU-UHFFFAOYSA-N	224.088	-2.295	10	40	BACB	
CC(=O)N[C@@H]1[C@@H](N=[N+]=[N-])O[C@@H](CO)[C@@H](O)[C@@H]1O	6295961	CCZCDCDASZJFGK-TXXZRHAASA-N	246.223	-1.760	10	40	BACB	
CCOC(=O)[C@@H]1N[C@@H](C(=O)OCC)C(=O)C1=O	1608647	JQAKUNSBLLMPTE-PHDIDXHHSA-N	243.215	-1.409	10	40	BACB	
CC(=O)OC[C@H]1O[C@@H](N=[N+]=[N-])[C@@H](O)[C@@H](O)[C@H]1O	4530909	OVLKFGPGWIMBDH-IMFYSGRJSA-N	247.207	-1.333	10	40	BACB	
CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1N=[N+]=[N-]	4530733	QYZPIZZUWJKSTF-NEVCITSRSA-N	219.197	-1.249	10	40	BACB	
[N-]=[N+]=N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	88466430	KSRDTSABQYNYMP-FDROIEKHSA-N	205.170	-1.903	10	40	BACB	
O=C1NC(=S)NC(=O)C1=CN1CCOCC1	8656215	HNITZUYJBSOGQH-UHFFFAOYSA-N	241.272	-1.267	10	40	BACB	
NC(=S)NC=C1C(=O)NC(=O)NC1=O	13572592	FVQQNJKFOMSMDF-UHFFFAOYSA-N	214.206	-1.931	10	40	BACB	
[N-]=[N+]=N[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	4529979	KSRDTSABQYNYMP-BYIBVSMXSA-N	205.170	-1.903	10	40	BACB	
O=C1NC(=S)NC(=O)C1=CNc1nn[nH]n1	100922820	YPNBBECOFZVMKH-UHFFFAOYSA-N	239.220	-1.974	10	40	BACB	
CC(=O)N[C@H]1[C@@H](N=[N+]=[N-])O[C@@H](CO)[C@@H](O)[C@@H]1O	6295954	CCZCDCDASZJFGK-WCMLQCRESA-N	246.223	-1.760	10	40	BACB	
CN(C)CCN/C=C1\C(=O)NC(=O)N(C)C1=O	20023963	VBZMQKLMIDERDO-VOTSOKGWSA-N	240.263	-1.270	10	40	BACB	
Cn1nnc(/N=N/Nc2nnn(C)n2)n1	8861611	LTKJKKNHTVTKFT-UHFFFAOYSA-N	209.177	-1.156	10	40	BACB	
CN(C)CCN/C=C1/C(=O)NC(=O)N(C)C1=O	102641319	VBZMQKLMIDERDO-SREVYHEPSA-N	240.263	-1.270	10	40	BACB	
O=C1NC(=S)NC(=O)C1=CNCCO	6360458	DYJYZWSJNDGLIW-UHFFFAOYSA-N	215.234	-2.017	10	40	BACB	
O=C1NC(=O)C(=CNCCCO)C(=O)N1	6015774	VZIMUGNIEWHRQG-UHFFFAOYSA-N	213.193	-1.792	10	40	BACB	
O=C1NC(=O)C(=CNn2cnnc2)C(=O)N1	14138003	VSWQNAMLDINSDG-UHFFFAOYSA-N	222.164	-1.929	10	40	BACB	
CC(=O)OC[C@H]1O[C@@H](N=[N+]=[N-])[C@@H](O)[C@@H](O)[C@@H]1O	4530911	OVLKFGPGWIMBDH-QQGCVABSSA-N	247.207	-1.333	10	40	BACB	
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1N=[N+]=[N-]	35636154	CCZCDCDASZJFGK-RZUNNTJFSA-N	246.223	-1.760	10	40	BACB	
NC(=O)c1[nH]cnc1/N=N\N(CCO)CCO	104132864	NVXPFCIYLSSBRB-SEYXRHQNSA-N	242.239	-1.206	10	40	BACB	
CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1N=[N+]=[N-]	4530731	QYZPIZZUWJKSTF-CXNFULCWSA-N	219.197	-1.249	10	40	BACB	
CN1C(=O)N=C(O)/C(=C/NNCCO)C1=O	38170457	SHTABTZIDWMDGN-PLNGDYQASA-N	228.208	-1.495	10	40	BACB	
O=C1c2ccccc2C(=O)C(O)(O)C1(O)O	481038	CWHBUPIYFIPPRI-UHFFFAOYSA-N	224.168	-1.573	10	40	BACB	biogenic,in-vitro
COCCNC=C1C(=O)NC(=O)NC1=O	5905785	MVHAGAGRJMPCOO-UHFFFAOYSA-N	213.193	-1.528	10	40	BACB	
COCC1=NNC(=O)/C1=C\NCC(=O)OC	17747475	WIYFDTWEGLGKLE-UTCJRWHESA-N	227.220	-1.235	10	40	BACB	
OC[C@H](O)[C@H](O)[C@@H](O)C1NNC(=S)NN1	16102392	LGVKIZKQKNTEPW-YVZJFKFKSA-N	238.269	-4.126	10	40	BACB	
CN1C(=O)N=C(O)/C(=C\NNCCO)C1=O	9043642	SHTABTZIDWMDGN-SNAWJCMRSA-N	228.208	-1.495	10	40	BACB	
NC(=O)c1nc[nH]c1/N=N/N(CCO)CCO	1727767	NVXPFCIYLSSBRB-OUKQBFOZSA-N	242.239	-1.206	10	40	BACB	
CN1C(=O)NC(=O)/C(=C\NNC(N)=S)C1=O	408534285	QDRRKMOGMIKYGC-NSCUHMNNSA-N	243.248	-2.084	10	40	BACB	
OC[C@H](O)[C@@H](O)[C@@H](O)C1NNC(=S)NN1	16102388	LGVKIZKQKNTEPW-PZGQECOJSA-N	238.269	-4.126	10	40	BACB	
[N-]=[N+]=N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	242547698	KSRDTSABQYNYMP-AIECOIEWSA-N	205.170	-1.903	10	40	BACB	
O=C1N=C(O)/C(=C/NN2CCOCC2)C(=O)N1	5034090	JCCIUXKLBYJBBT-UHFFFAOYSA-N	240.219	-1.087	10	40	BACB	
CC(CO)(CO)NC=C1C(=O)NC(=O)NC1=O	6190909	YOLGQSKYVIAIHX-UHFFFAOYSA-N	243.219	-2.431	10	40	BACB	
[N-]=[N+]=N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	97973197	KSRDTSABQYNYMP-KGJVWPDLSA-N	205.170	-1.903	10	40	BACB	
CC(=O)OC[C@@H]1O[C@@H](N=[N+]=[N-])[C@@H](O)[C@@H](O)[C@H]1O	4530910	OVLKFGPGWIMBDH-DMHSOCPYSA-N	247.207	-1.333	10	40	BACB	
CCOC(=O)[C@H]1N[C@@H](C(=O)OCC)C(=O)C1=O	1608645	JQAKUNSBLLMPTE-OLQVQODUSA-N	243.215	-1.409	10	40	BACB	
[N-]=[N+]=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	39304218	URARQBMUQIRZQO-DVKNGEFBSA-N	205.170	-1.903	10	40	BACB	
O=C1NC(=S)NC(=O)C1=CNCCCO	6620285	WCMPTFQGHYKBNQ-UHFFFAOYSA-N	229.261	-1.627	10	40	BACB	
CN(C)CCNC=C1C(=O)NC(=O)NC1=O	85892727	JJJLBAVOLFKVEK-UHFFFAOYSA-N	226.236	-1.613	10	40	BACB	
O=C(O)CNC=C1C(=O)NC(=O)NC1=O	19701752	PVTXMDYAYOSEQQ-UHFFFAOYSA-N	213.149	-2.090	10	40	BACB	in-vitro
CN1C(=O)C(=CNCC(=O)O)C(=O)N(C)C1=O	19597156	QLYJEOUIESUAMV-UHFFFAOYSA-N	241.203	-1.405	10	40	BACB	
O=C(O)CCNC=C1C(=O)NC(=O)NC1=O	19691278	OHAZNYVYEODEAS-UHFFFAOYSA-N	227.176	-1.699	10	40	BACB	
CN1CCC2(CC1)NNC(=S)NN2	49474072	KFRKBNSPBMHVNB-UHFFFAOYSA-N	201.299	-1.105	10	40	BACB	
O=C(O)CCCNC=C1C(=O)NC(=O)NC1=O	19939695	JTWYSCRLXDITNU-UHFFFAOYSA-N	241.203	-1.309	10	40	BACB	
[N-]=[N+]=N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	4529978	KSRDTSABQYNYMP-RWOPYEJCSA-N	205.170	-1.903	10	40	BACB	
CC(=O)N[C@H]1[C@@H](N=[N+]=[N-])O[C@@H](CO)[C@@H](O)[C@H]1O	6295953	CCZCDCDASZJFGK-SHGPDSBTSA-N	246.223	-1.760	10	40	BACB	
CN1C(=O)NC(=O)/C(=C\NCC(=O)O)C1=O	408527343	DIWHANHUNHPGCW-DUXPYHPUSA-N	227.176	-1.747	10	40	BACB	
NC(=O)CNC=C1C(=O)NC(=O)NC1=O	25571523	YHFFQKSVCDMIDH-UHFFFAOYSA-N	212.165	-2.689	10	40	BACB	
CC(=O)OC[C@@H]1O[C@@H](N=[N+]=[N-])[C@@H](O)[C@@H](O)[C@@H]1O	4530912	OVLKFGPGWIMBDH-GWVFRZDISA-N	247.207	-1.333	10	40	BACB	
[N-]=[N+]=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	39304217	URARQBMUQIRZQO-VFUOTHLCSA-N	205.170	-1.903	10	40	BACB	in-vitro
CCOC(=O)[C@H]1N[C@H](C(=O)OCC)C(=O)C1=O	1608646	JQAKUNSBLLMPTE-WDSKDSINSA-N	243.215	-1.409	10	40	BACB	
OC[C@@H](O)[C@@H](O)[C@H](O)C1NNC(=S)NN1	4018039	LGVKIZKQKNTEPW-JJYYJPOSSA-N	238.269	-4.126	10	40	BACB	
[N-]=[N+]=N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	4529976	KSRDTSABQYNYMP-QBFJYBIGSA-N	205.170	-1.903	10	40	BACB