smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@@H]1C(=O)O[C@H]2CC[N+]3([O-])CC=C(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@@H]23	14594857	LHVAZUAALQTANZ-PXNQFJIRSA-N	341.360	-0.380	5	1	EBBF	
CC(=O)Nc1nc(N[C@@H](CO)[C@H](O)CO)c(Cl)nc1[N+](=O)[O-]	29390866	UZMYEJUXHOINRN-NTSWFWBYSA-N	335.704	-0.877	5	1	EBBF	
O=C(OCCC(F)([N+](=O)[O-])[N+](=O)[O-])OCC(F)([N+](=O)[O-])[N+](=O)[O-]	73258862	ZPHHHIDBVROPBD-UHFFFAOYSA-N	348.127	-0.117	5	1	EBBF	
CCOc1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1	13122942	WBWUDFNTAWEUMS-XGFWRYKXSA-N	344.320	-0.795	5	1	EBBF	
NCCCC[C@H](N)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1	72116502	FZCVQJGVLKLMOT-IHRRRGAJSA-N	339.396	-0.472	5	1	EBBF	
Cc1ncc([N+](=O)[O-])n1CCOC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-]	49872469	BUGJLOXCRLGTGS-MRVPVSSYSA-N	335.229	-0.098	5	1	EBBF	
CO[C@@H](C)[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)C(C)(C)O	197382478	UPYLKTQCLCBJQP-LMRZYYRHSA-N	345.392	-0.546	5	1	EBBF	
O=C(NC[C@H](O)CO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CC1	26979726	MMLLXJUCSUFXKG-QMMMGPOBSA-N	326.265	-0.594	5	1	EBBF	
CN(CP(=O)(O)O)c1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12	1772637194	DDOAQMGXVXFNSH-UHFFFAOYSA-N	330.193	-0.304	5	1	EBBF	
NS(=O)(=O)c1cc([N+](=O)[O-])c(N2CCOCC2)c([N+](=O)[O-])c1	13648902	RONAEDGJHPJAIB-UHFFFAOYSA-N	332.294	-0.013	5	1	EBBF	
N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2Cl)O[C@H](CO)[C@H](O)[C@H]1O	2356855110	QZGSWQCNLPFXIB-WTPMCQDGSA-N	334.712	-0.607	5	1	EBBF	
O=C(c1cc([N+](=O)[O-])ccc1N(CCO)CCO)N1CCOCC1	26956215	XXHOMXSOWMENHB-UHFFFAOYSA-N	339.348	-0.142	5	1	EBBF	
O=c1[nH]c2cc([N+](=O)[O-])cc(CNCCP(=O)(O)O)c2[nH]c1=O	26505474	CVVQUZACMDLTGQ-UHFFFAOYSA-N	344.220	-0.608	5	1	EBBF	
O=C(NC[C@@H](O)CO)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]	13976892	HFSNEKSOOYHDIJ-SSDOTTSWSA-N	326.265	-0.594	5	1	EBBF	
NS(=O)(=O)c1ccc(CNc2nc[nH]c(=O)c2[N+](=O)[O-])cc1	58649836	OFSBPMITNGFAFH-UHFFFAOYSA-N	325.306	-0.062	5	1	EBBF	in-vitro
CO[C@@H](C)[C@](O)(C(=O)OCC1=CC[N@+]2([O-])CC[C@H](O)[C@@H]12)C(C)(C)O	253798410	UPYLKTQCLCBJQP-SYCOBUBCSA-N	345.392	-0.546	5	1	EBBF	
CC(=O)Nc1nc(N[C@H](CO)[C@H](O)CO)c(Cl)nc1[N+](=O)[O-]	29390869	UZMYEJUXHOINRN-PHDIDXHHSA-N	335.704	-0.877	5	1	EBBF	
CC(=O)Nc1nc(N[C@H](CO)[C@@H](O)CO)c(Cl)nc1[N+](=O)[O-]	29390863	UZMYEJUXHOINRN-RITPCOANSA-N	335.704	-0.877	5	1	EBBF	
N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2Cl)O[C@H](CO)[C@@H](O)[C@H]1O	2356855108	QZGSWQCNLPFXIB-CSYMLDBXSA-N	334.712	-0.607	5	1	EBBF	
N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2Cl)O[C@H](CO)[C@@H](O)[C@@H]1O	2356855109	QZGSWQCNLPFXIB-IYKVGLELSA-N	334.712	-0.607	5	1	EBBF	
CO[C@H](C)[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)C(C)(C)O	238763125	UPYLKTQCLCBJQP-BDGXZOKBSA-N	345.392	-0.546	5	1	EBBF	
CN1C(=O)Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[C@]12NC(=O)NC2=O	13456044	SVMPAHFUSVWHHQ-NSHDSACASA-N	336.220	-0.028	5	1	EBBF	
CNC(=O)CC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O	1857629641	UTAMAXPWOHAKSY-JTQLQIEISA-N	345.333	-0.148	5	1	EBBF	
CS(=O)(=O)c1cc([N+](=O)[O-])c(N2CC2)cc1NC[C@H](O)CO	66111778	YVLXKBBYJLDFRF-QMMMGPOBSA-N	331.350	-0.417	5	1	EBBF	
C[C@H]1C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23	40395410	LHVAZUAALQTANZ-ANYXPJNNSA-N	341.360	-0.380	5	1	EBBF	biogenic,in-vitro
CN1C(=O)Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[C@@]12NC(=O)NC2=O	13456040	SVMPAHFUSVWHHQ-LLVKDONJSA-N	336.220	-0.028	5	1	EBBF	
Nc1nn2c(O)cc(CN3CCN(CCO)CC3)nc2c1[N+](=O)[O-]	28333295	IBAKODUZEIWOLV-UHFFFAOYSA-N	337.340	-0.965	5	1	EBBF	
CN(C)CCNC(=O)c1cc(N(CCO)CCO)ccc1[N+](=O)[O-]	26966372	LEHLYETXSCBBRU-UHFFFAOYSA-N	340.380	-0.323	5	1	EBBF	
CO[C@H]1O[C@H](CNCc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@@H]1O	96174802	NSAWTYSNQPJMFZ-POQQGIQPSA-N	328.321	-0.862	5	1	EBBF	
O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)n(O)c1=NCCCO	263592109	HLZULROYABVDPH-UHFFFAOYSA-N	337.292	-0.126	5	3	EBBF	
Cc1ccc([N+](=O)[O-])cc1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356826568	ZHWALHODFDATBI-BJJPWKGXSA-N	329.305	-0.780	5	1	EBBF	
C[N+](C)(C)CCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	169315757	NUMIHCAHMQTSLU-NIFZNCRKSA-N	338.490	-0.214	5	1	EBBF	
N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2Cl)O[C@H](CO)[C@H](O)[C@@H]1O	2356855111	QZGSWQCNLPFXIB-YBXAARCKSA-N	334.712	-0.607	5	1	EBBF	
O=C(CCCn1cnc([N+](=O)[O-])n1)NCCn1ccnc1[N+](=O)[O-]	12971197	RZKBUFKYBPMEOX-UHFFFAOYSA-N	338.284	-0.112	5	1	EBBF	
O=C(c1cc(N(CCO)CCO)ccc1[N+](=O)[O-])N1CCOCC1	26966243	CCQJRJNXIZRUPM-UHFFFAOYSA-N	339.348	-0.142	5	1	EBBF	
CS(=O)(=O)c1cc([N+](=O)[O-])c(N2CC2)cc1NC[C@@H](O)CO	66111779	YVLXKBBYJLDFRF-MRVPVSSYSA-N	331.350	-0.417	5	1	EBBF	
CO[C@H](C)[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)C(C)(C)O	6037052	UPYLKTQCLCBJQP-BWQHOVBPSA-N	345.392	-0.546	5	1	EBBF	
NS(=O)(=O)c1ccc(CNC(=O)Cn2ccnc2[N+](=O)[O-])cc1	103290171	LUVYZCJSINUZFF-UHFFFAOYSA-N	339.333	-0.245	5	1	EBBF	
Nc1ccn(CC(=O)NCCNc2ccc([N+](=O)[O-])cn2)c(=O)n1	36389482	INDLVUWKFGRCOV-UHFFFAOYSA-N	333.308	-0.643	5	3	EBBF	
O=C(NC(CO)(CO)CO)c1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1	96272535	GCUPURMVIWEVII-UHFFFAOYSA-N	336.304	-0.570	5	1	EBBF	
C[C@H]1C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@@H]23	14594856	LHVAZUAALQTANZ-GBZJTILMSA-N	341.360	-0.380	5	1	EBBF	
C[N+](C)(C)C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O	26983176	PBXFYMBAUXCIFL-SECBINFHSA-O	345.320	-0.365	5	1	EBBF	
O=C(NC[C@H](O)CO)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]	3961892	HFSNEKSOOYHDIJ-ZETCQYMHSA-N	326.265	-0.594	5	1	EBBF	
C[C@H](Cn1nccn1)n1nnc2cc3c(=O)n(C)nnc3cc2c1=O	59185842	KVOKENWJSUZTOM-MRVPVSSYSA-N	339.319	-0.714	5	1	EBBF	
C[C@H](NC(=O)[C@H](N)CC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)O	72177780	HCYUVLGRWQKTRT-GZMMTYOYSA-N	339.304	-0.055	5	1	EBBF	
C[N+](C)(C)C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O	26983184	PBXFYMBAUXCIFL-VIFPVBQESA-O	345.320	-0.365	5	1	EBBF	
O=[N+]([O-])c1cc(Cl)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49792485	OBUJRIPSESNDHM-HUQDZECVSA-N	330.684	-0.396	5	1	EBBF	
O=C(NC(CO)(CO)CO)c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1	96272543	CIBKZQMCPLVKFA-UHFFFAOYSA-N	336.304	-0.570	5	1	EBBF	
C[C@H](Cn1ccnn1)n1cnc2cc3c(=O)n(C)nnc3cc2c1=O	73142308	COGLGAQTLJQGPS-SECBINFHSA-N	338.331	-0.109	5	1	EBBF	
NC(=O)C1CCN(Cc2cc3[nH]c(=O)c(=O)[nH]c3cc2[N+](=O)[O-])CC1	27769018	BQHZVTKVMFDQCS-UHFFFAOYSA-N	347.331	-0.178	5	1	EBBF	
Cc1ncc([N+](=O)[O-])n1CCOC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]	49872468	BUGJLOXCRLGTGS-QMMMGPOBSA-N	335.229	-0.098	5	1	EBBF	
O=C(NC[C@@H](O)CO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CC1	26979732	MMLLXJUCSUFXKG-MRVPVSSYSA-N	326.265	-0.594	5	1	EBBF	
C[N+](C)(CCO)Cc1cn(-c2cc(C(=O)O)nc(C(=O)O)c2)nn1	95920600	AQWWXXIJXFAABJ-UHFFFAOYSA-O	336.328	-0.373	5	1	EBBF	in-vitro
COC(=O)[C@H](CCCCN)NC(=O)Cn1c([N+](=O)[O-])cnc1C	103276963	GUOZHAIHGLWYBY-JTQLQIEISA-N	327.341	-0.113	5	1	EBBF	
O=[N+]([O-])c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2F)c([N+](=O)[O-])c1	4543551	UFSBFVZQJZMIOU-SVNGYHJRSA-N	348.239	-0.341	5	1	EBBF	
C[C@H](Cn1ccnn1)n1nnc2cc3c(=O)n(C)nnc3cc2c1=O	59185844	GMVXSYRFDBVGJO-MRVPVSSYSA-N	339.319	-0.714	5	1	EBBF	
CO[C@@H](C)[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)C(C)(C)O	6030281	UPYLKTQCLCBJQP-QMIVUERCSA-N	345.392	-0.546	5	1	EBBF	
CO[C@@H]1O[C@H](CNCc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@@H]1O	96174805	NSAWTYSNQPJMFZ-PEBLQZBPSA-N	328.321	-0.862	5	1	EBBF	
C[C@@H]1C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@@H]23	14594855	LHVAZUAALQTANZ-JTEYUDNNSA-N	341.360	-0.380	5	1	EBBF	
CO[C@@H]1O[C@H](CNCc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@@H]1O	96174803	NSAWTYSNQPJMFZ-XGFWRYKXSA-N	328.321	-0.862	5	1	EBBF	
C[C@H]1C(=O)O[C@H]2CC[N+]3([O-])CC=C(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@@H]23	14594858	LHVAZUAALQTANZ-KTLSNDGXSA-N	341.360	-0.380	5	1	EBBF	
NS(=O)(=O)c1cn(-c2ccc([N+](=O)[O-])c3nonc23)ccc1=O	64532276	XGMTYCRIFZNDGR-UHFFFAOYSA-N	337.273	-0.071	5	1	EBBF	
Cc1ccc([N+](=O)[O-])cc1CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356826569	ZHWALHODFDATBI-XHJNMGKDSA-N	329.305	-0.780	5	1	EBBF	
O=[N+]([O-])c1cc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	13822861	OBUJRIPSESNDHM-MGUDNFKCSA-N	330.684	-0.396	5	1	EBBF	
Cc1cn(CC(=O)NCCNc2ccc([N+](=O)[O-])cn2)c(=O)[nH]c1=O	61936468	MQPLPXMAHZZQOF-UHFFFAOYSA-N	348.319	-0.623	5	3	EBBF	
CCOc1ccc(N[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1	13122943	WBWUDFNTAWEUMS-POQQGIQPSA-N	344.320	-0.795	5	1	EBBF	
C[C@H](NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)P(=O)(O)O	26569978	VGCLKYODUBTNNY-RXMQYKEDSA-N	344.220	-0.262	5	1	EBBF	
CN(C)CCNC(=O)c1cc([N+](=O)[O-])ccc1N(CCO)CCO	26959687	JJAWRVIVRNTEFE-UHFFFAOYSA-N	340.380	-0.323	5	1	EBBF	
CC(=O)Nc1nc(N[C@@H](CO)[C@@H](O)CO)c(Cl)nc1[N+](=O)[O-]	29390860	UZMYEJUXHOINRN-WDSKDSINSA-N	335.704	-0.877	5	1	EBBF	
CO[C@H]1O[C@H](CNCc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@@H]1O	96174804	NSAWTYSNQPJMFZ-DGTMBMJNSA-N	328.321	-0.862	5	1	EBBF	
C[C@@H](NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)P(=O)(O)O	26505709	VGCLKYODUBTNNY-YFKPBYRVSA-N	344.220	-0.262	5	1	EBBF	
O=C(NCCO)c1ccc(Cn2cc(CCO)nn2)c([N+](=O)[O-])c1	2178320280	WCEYPYTUMWZGLV-UHFFFAOYSA-N	335.320	-0.509	5	1	EBBF	
CO[C@@H](C)[C@](O)(C(=O)OCC1=CC[N@@+]2([O-])CC[C@H](O)[C@@H]12)C(C)(C)O	253798405	UPYLKTQCLCBJQP-OBWXAGNPSA-N	345.392	-0.546	5	1	EBBF	
C[C@H](Cn1ncnn1)n1cnc2cc3c(=O)n(C)nnc3cc2c1=O	73142302	DXJYZCJBNVIXRD-MRVPVSSYSA-N	339.319	-0.714	5	1	EBBF	
C[C@H](Cn1nccn1)n1cnc2cc3c(=O)n(C)nnc3cc2c1=O	73142305	QFYYVLWZTHDIDH-SECBINFHSA-N	338.331	-0.109	5	1	EBBF	
CNS(=O)(=O)NCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	586943069	NUMNQNKUMZREPE-UHFFFAOYSA-N	330.282	-0.067	5	1	EBBF	
O=C(CCCn1ccnc1[N+](=O)[O-])NCCn1cnc([N+](=O)[O-])n1	12971196	TXWSPLWXNQNCAH-UHFFFAOYSA-N	338.284	-0.112	5	1	EBBF