smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(=O)C(=O)CC(=O)O	39068492	AJCCOAGSKWYEFG-UHFFFAOYSA-N	130.099	-0.381	10	30	ABCC	
O=C/N=N\[C@H](CCC(=O)O)C(=O)O	72399857	ZMMIQVLVCFMWDD-NFUDMSOPSA-N	188.139	-0.087	10	30	ABCC	in-vitro
[N-]=[N+]=C1CCOC1=O	146485420	VPNISBCOZCRGNZ-UHFFFAOYSA-N	112.088	-0.396	10	30	ABCC	
O=C([C@@H]1CNCCO1)[n+]1ccccc1	34064815	CXEVXNAZPAKRBA-VIFPVBQESA-N	193.226	-0.397	10	30	ABCC	
O=C/N=N\[C@@H](CCC(=O)O)C(=O)O	72399856	ZMMIQVLVCFMWDD-JMRMDATBSA-N	188.139	-0.087	10	30	ABCC	in-vitro
C/[N+]([O-])=N\CO	101158717	BJNBRIBHKLJMAG-ONEGZZNKSA-N	90.082	-0.472	10	30	ABCC	
C[C@@H]1O[C@H](N=[N+]=[N-])[C@@H](O)[C@H](O)[C@@H]1O	306855388	VSGLZXLDOTWWBF-KGJVWPDLSA-N	189.171	-0.876	10	30	ABCC	in-vitro
CCOC(=O)C(=O)C=[N+]=[N-]	82053054	JFADAFQNHSDFKQ-UHFFFAOYSA-N	142.114	-0.581	10	30	ABCC	
COC(=O)C=[N+]=[N-]	82101529	MIVRMHJOEYRXQB-UHFFFAOYSA-N	100.077	-0.540	10	30	ABCC	
[N-]=[N+]=NCCNCC(=O)O	86473350	VUSMLWZLQRININ-UHFFFAOYSA-N	144.134	-0.029	10	30	ABCC	
COC(=O)C(=CO)C(=O)OC	100388151	JMHZOSZGGDSKNP-UHFFFAOYSA-N	160.125	-0.226	10	30	ABCC	
CS(=O)(=O)NCCN=[N+]=[N-]	42012737	VBXMDGUTXLHAET-UHFFFAOYSA-N	164.190	-0.154	10	30	ABCC	
O=C(NCCO)c1cccc(O)c1O	6091713	NPGHQBAAQRJMAI-UHFFFAOYSA-N	197.190	-0.180	10	30	ABCC	
[N-]=[N+]=NCC(=O)NCC(=O)O	148766633	FIPPSTNVFPJXRD-UHFFFAOYSA-N	158.117	-0.503	10	30	ABCC	
CCO[C@@H]1C(=O)C(=O)[C@H]1OCC	43328770	NQEDJGZMDVMYRT-HTQZYQBOSA-N	172.180	-0.052	10	30	ABCC	
CC(=O)C(=O)[C@@H]1CCCN1	39069076	HMKKVGWQCCEOQW-LURJTMIESA-N	141.170	-0.104	10	30	ABCC	
[N-]=[N+]=NC[C@H](O)CO	5131787	HTTNJQAFJLVWCN-VKHMYHEASA-N	117.108	-0.350	10	30	ABCC	
[N-]=[N+]=N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O)[C@@H]1O	34827619	HUGTZKVAMGZNKH-QZABAPFNSA-N	187.155	-0.858	10	30	ABCC	
O=c1c(=O)c2cc(O)c(O)cc12	204995619	PLZYTKQSKCRTHD-UHFFFAOYSA-N	164.116	-0.153	10	30	ABCC	
COCO/N=[N+](/[O-])N1CCNCC1	39115404	XAJWGPZYEKRIDE-CSKARUKUSA-N	190.203	-0.695	10	30	ABCC	
CC(=O)C(=O)[C@H]1CCCN1	39069090	HMKKVGWQCCEOQW-ZCFIWIBFSA-N	141.170	-0.104	10	30	ABCC	
CC(=O)C(=O)C(=O)C(C)=O	39069203	DOTFTHPAHSFNIZ-UHFFFAOYSA-N	142.110	-0.697	10	30	ABCC	
O=C(O)C/N=N/CC(=O)O	111370894	AAQIWXJCZOETSQ-AATRIKPKSA-N	146.102	-0.392	10	30	ABCC	
CC(=O)C(=O)CN(C)C	39068401	IHNDMZQZZKPIRZ-UHFFFAOYSA-N	129.159	-0.294	10	30	ABCC	
CC(=O)C(=O)COP(=O)(O)O	238043952	CIIBKFBFZRAXIK-UHFFFAOYSA-N	182.068	-0.746	10	30	ABCC	
[N-]=[N+]=N[C@@H]1CNC[C@H]1O	138421579	KDQDIBBKDUWFGY-QWWZWVQMSA-N	128.135	-0.371	10	30	ABCC	
CS(=O)(=O)NC(=O)CN=[N+]=[N-]	238368204	RKCNTLVJSRRQJH-UHFFFAOYSA-N	178.173	-0.628	10	30	ABCC	in-vitro
CCO[C@@H]1C(=O)C(=O)[C@@H]1OCC	43328768	NQEDJGZMDVMYRT-OCAPTIKFSA-N	172.180	-0.052	10	30	ABCC	
[N-]=[N+]=NC[C@@H](O)CO	5131942	HTTNJQAFJLVWCN-GSVOUGTGSA-N	117.108	-0.350	10	30	ABCC	
O=C([C@H]1CNCCO1)[n+]1ccccc1	34064816	CXEVXNAZPAKRBA-SECBINFHSA-N	193.226	-0.397	10	30	ABCC	
CCO[C@H]1C(=O)C(=O)[C@@H]1OCC	43328772	NQEDJGZMDVMYRT-YUMQZZPRSA-N	172.180	-0.052	10	30	ABCC	
CN1CCN(/[N+]([O-])=N/O)CC1	307189042	SPXHXJRLGDSIOO-TWGQIWQCSA-N	160.177	-0.500	10	30	ABCC	
NC(=O)CNCc1ccccc1O	60362185	PQXNDCCYQCMSTJ-UHFFFAOYSA-N	180.207	-0.033	10	30	ABCC	
[N-]=[N+]=N[C@@H](CO)C(=O)O	103619659	VXAGJYXIHQKJIP-REOHCLBHSA-N	131.091	-0.258	10	30	ABCC	
C[N+](C)(C)CCOC(=O)C=[N+]=[N-]	38612117	YHNIECYEUPQUBI-UHFFFAOYSA-N	172.208	-0.464	10	30	ABCC