smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=[N+]([O-])c1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	134312	KUWPCJHYPSUOFW-KNZXXDILSA-N	301.251	-1.227	5	40	DABB	
O=[N+]([O-])c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	134310	IFBHRQDFSNCLOZ-KNZXXDILSA-N	301.251	-1.227	5	40	DABB	in-vitro
Cn1c(=O)c2nc3c(=O)n(C)c(=O)n(C)c3nc2n(C)c1=O	393963	PATBXKKMHRDFHF-UHFFFAOYSA-N	304.266	-2.422	5	40	DABB	
O=[N+]([O-])c1ccccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	12358765	KUWPCJHYPSUOFW-ZIQFBCGOSA-N	301.251	-1.227	5	40	DABB	
O=[N+]([O-])c1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	4600919	ONVNCZJMOXIVHT-KQSJRHEJSA-N	300.267	-1.193	5	40	DABB	
O=[N+]([O-])c1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1	239378303	ONVNCZJMOXIVHT-IYKVGLELSA-N	300.267	-1.193	5	40	DABB	biogenic
O=[N+]([O-])c1cccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1	3874218	VCCMGHVCRFMITI-KQSJRHEJSA-N	301.251	-1.227	5	40	DABB	
O=[N+]([O-])c1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	4600921	ONVNCZJMOXIVHT-KNZXXDILSA-N	300.267	-1.193	5	40	DABB	
O=[N+]([O-])c1cccc(N[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@@H]2O)c1	169682626	MECQYKQSBXLWMT-RMPHRYRLSA-N	300.267	-1.193	5	40	DABB	biogenic
O=[N+]([O-])c1cccc(N[C@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]2O)c1	4421230	MECQYKQSBXLWMT-LVEVGFFFSA-N	300.267	-1.193	5	40	DABB	
O=[N+]([O-])c1nnn(CN(Cn2nnc([N+](=O)[O-])n2)[N+](=O)[O-])n1	8398820	SGNDVTZKDZPOGQ-UHFFFAOYSA-N	316.154	-2.415	5	40	DABB	
O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	5227213	IFBHRQDFSNCLOZ-RNWYCLNJSA-N	301.251	-1.227	5	40	DABB	
O=C(O)[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@@H]1O	2545116	QSUILVWOWLUOEU-LNGZZDABSA-N	315.234	-1.134	5	40	DABB	
O=[N+]([O-])c1cccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c1	62388	VEWYRSFVOIQJJV-WTPMCQDGSA-N	300.267	-1.193	5	40	DABB	biogenic
NC(=O)C1=C[C@@]2([N+](=O)[O-])CN(CC(=O)O)C[C@]([N+](=O)[O-])(C1)C2	100093172	OSIZXDQWOJQCCB-QWRGUYRKSA-N	314.254	-1.377	5	40	DABB	
O=C(O)[C@H]1O[C@@H](Oc2ccccc2[N+](=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	616589966	UADVJQJTJSOJOQ-ZXUATJPGSA-N	315.234	-1.134	5	40	DABB	
Cn1c(=O)c2c(n(C)c1=O)[n+]([O-])c([N+]1([O-])CCOCC1)n2C	1692180	DLFUUOIWYRVBLJ-UHFFFAOYSA-N	311.298	-1.956	5	40	DABB	
O=C(O)[C@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O	13514700	QSUILVWOWLUOEU-LIJGXYGRSA-N	315.234	-1.134	5	40	DABB	in-vitro
O=[N+]([O-])[C@]12C=CC[C@]([N+](=O)[O-])(CN(C(CO)(CO)CO)C1)C2	22078890	MBLCNFKZSXNSTQ-WDEREUQCSA-N	317.298	-1.601	5	40	DABB	
O=C(O)[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@@H]1O	12658893	QSUILVWOWLUOEU-OFKSJOQMSA-N	315.234	-1.134	5	40	DABB	
C[N+](C)(C)CCOC(=O)CN(S(C)(=O)=O)S(C)(=O)=O	5535194	FZONMYIHFPRIMD-UHFFFAOYSA-N	317.409	-1.543	5	40	DABB	
O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	3956721	KUWPCJHYPSUOFW-IYKVGLELSA-N	301.251	-1.227	5	40	DABB	biogenic
O=[N+]([O-])c1ccccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	2545105	KUWPCJHYPSUOFW-MTVMDMGHSA-N	301.251	-1.227	5	40	DABB	
O=[N+]([O-])c1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	4254186	ONVNCZJMOXIVHT-YBXAARCKSA-N	300.267	-1.193	5	40	DABB	biogenic
O=[N+]([O-])c1ccccc1N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	3898644	PKPQWHJLNLCBIJ-KQSJRHEJSA-N	300.267	-1.193	5	40	DABB	
O=[N+]([O-])c1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	4600922	ONVNCZJMOXIVHT-MTVMDMGHSA-N	300.267	-1.193	5	40	DABB	
O=[N+]([O-])c1ccccc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	3898645	PKPQWHJLNLCBIJ-VSSNEEPJSA-N	300.267	-1.193	5	40	DABB	
O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)cc1	6093333	RMQNVZDXEMOJCW-PZWNZHSQSA-N	301.251	-1.227	5	40	DABB	in-vitro
O=[N+]([O-])c1ccccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	154645	KUWPCJHYPSUOFW-SVNGYHJRSA-N	301.251	-1.227	5	40	DABB	biogenic,in-vivo
O=C(O)[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O	4027678	QSUILVWOWLUOEU-DSPMHBFJSA-N	315.234	-1.134	5	40	DABB	
Nc1nc(NCCOCCO)nc(NCCO)c1[N+](=O)[O-]	9158516	ZVWQPSNEHNCGSI-UHFFFAOYSA-N	302.291	-1.208	5	40	DABB	
O=[N+]([O-])c1cccc(N[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c1	239347130	MECQYKQSBXLWMT-LZQZFOIKSA-N	300.267	-1.193	5	40	DABB	biogenic
C[N+](C)(C)c1ncnc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)[nH]nc12	5890808	ZQMARHRRAGLBNP-ODQYCLEESA-N	310.334	-1.296	5	40	DABB	
O=[N+]([O-])c1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	4279275	KUWPCJHYPSUOFW-KQSJRHEJSA-N	301.251	-1.227	5	40	DABB	
O=[N+]([O-])c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1	2539731	IFBHRQDFSNCLOZ-HGCLJGPKSA-N	301.251	-1.227	5	40	DABB	
O=C(O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@H]1O	13542682	QSUILVWOWLUOEU-TYCYOEEFSA-N	315.234	-1.134	5	40	DABB	
O=[N+]([O-])c1ccccc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	3898647	PKPQWHJLNLCBIJ-MTVMDMGHSA-N	300.267	-1.193	5	40	DABB	
O=[N+]([O-])c1cccc(N[C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]2O)c1	4421232	MECQYKQSBXLWMT-CSYMLDBXSA-N	300.267	-1.193	5	40	DABB	
O=[N+]([O-])c1nc2n(n1)CN([N+](=O)[O-])Cn1nc([N+](=O)[O-])nc1-2	97965968	DXQRBXOLISDRPR-UHFFFAOYSA-N	312.162	-1.225	5	40	DABB	
O=[N+]([O-])[C@@]12C=CC[C@@]([N+](=O)[O-])(CN(C(CO)(CO)CO)C1)C2	34715663	MBLCNFKZSXNSTQ-MNOVXSKESA-N	317.298	-1.601	5	40	DABB	
O=[N+]([O-])c1cccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1	3897421	VEWYRSFVOIQJJV-MTVMDMGHSA-N	300.267	-1.193	5	40	DABB	
O=[N+]([O-])c1cccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1	3897419	VEWYRSFVOIQJJV-VSSNEEPJSA-N	300.267	-1.193	5	40	DABB	
NC(=O)C1=C[C@]2([N+](=O)[O-])CN(CC(=O)O)C[C@@]([N+](=O)[O-])(C1)C2	100093177	OSIZXDQWOJQCCB-GHMZBOCLSA-N	314.254	-1.377	5	40	DABB	
O=[N+]([O-])c1cccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	110339683	VCCMGHVCRFMITI-CSYMLDBXSA-N	301.251	-1.227	5	40	DABB	
Cn1c(=O)c2c(nc(C[N+]3([O-])CCOCC3)n2C)n(C)c1=O	13216859	IQIQWAIYWWAZAT-UHFFFAOYSA-N	309.326	-1.185	5	40	DABB	
C[N+](C)(C)c1ncnc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)[nH]nc12	5890809	ZQMARHRRAGLBNP-KNFQTBNASA-N	310.334	-1.296	5	40	DABB	
O=[N+]([O-])c1ccccc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	5227295	KUWPCJHYPSUOFW-HHHUOAJASA-N	301.251	-1.227	5	40	DABB	biogenic
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	12359987	IFBHRQDFSNCLOZ-CSYMLDBXSA-N	301.251	-1.227	5	40	DABB	biogenic
O=[N+]([O-])c1cccc(N[C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)c1	4421236	MECQYKQSBXLWMT-WTPMCQDGSA-N	300.267	-1.193	5	40	DABB	
O=[N+]([O-])c1cccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1	2046843	VCCMGHVCRFMITI-MTVMDMGHSA-N	301.251	-1.227	5	40	DABB	
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1	3956717	IFBHRQDFSNCLOZ-IYKVGLELSA-N	301.251	-1.227	5	40	DABB	
O=[N+]([O-])c1cccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1	3897418	VEWYRSFVOIQJJV-KQSJRHEJSA-N	300.267	-1.193	5	40	DABB	
COCCNC(=S)NNC1=c2cc([N+](=O)[O-])ccc2=NC1=O	100563868	FPQVNYOXUYILEA-UHFFFAOYSA-N	323.334	-1.522	5	40	DABB	
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	5227218	IFBHRQDFSNCLOZ-LZQZFOIKSA-N	301.251	-1.227	5	40	DABB	
O=C(O)[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@@H]1O	4521728	QSUILVWOWLUOEU-KZFLBEFCSA-N	315.234	-1.134	5	40	DABB	
O=C(O)[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H](O)[C@@H]1O	4521727	QSUILVWOWLUOEU-VEOFNUSFSA-N	315.234	-1.134	5	40	DABB	
O=[N+]([O-])c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	105807051	VCCMGHVCRFMITI-LVEVGFFFSA-N	301.251	-1.227	5	40	DABB	
O=[N+]([O-])c1cccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1	2558636	VCCMGHVCRFMITI-KNZXXDILSA-N	301.251	-1.227	5	40	DABB	
O=[N+]([O-])c1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1	239378306	ONVNCZJMOXIVHT-WTPMCQDGSA-N	300.267	-1.193	5	40	DABB	biogenic
NC(=O)CNC(=O)c1cc(C(=O)NCC(N)=O)cc([N+](=O)[O-])c1	59461475	GZNHHYHMSKIAMA-UHFFFAOYSA-N	323.265	-1.975	5	40	DABB	
NC(=O)C1=C[C@@]2([N+](=O)[O-])CN(CC(=O)O)C[C@@]([N+](=O)[O-])(C1)C2	4574449	OSIZXDQWOJQCCB-WDEREUQCSA-N	314.254	-1.377	5	40	DABB	
O=C(O)[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H](O)[C@@H]1O	4521726	QSUILVWOWLUOEU-KNDBQHFLSA-N	315.234	-1.134	5	40	DABB	
O=[N+]([O-])c1cccc(N[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1	1435750	VEWYRSFVOIQJJV-JCIQBVFBSA-N	300.267	-1.193	5	40	DABB	
O=C(O)[C@@H]1O[C@@H](n2cc([N+](=O)[O-])c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	4896192	DUBUXQUVDJJEBA-TWLZVZROSA-N	303.183	-2.851	5	40	DABB	
O=[N+]([O-])c1cccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1	3897420	VEWYRSFVOIQJJV-KNZXXDILSA-N	300.267	-1.193	5	40	DABB	
O=c1[nH]c2ccc3[nH]c(=O)/c(=N\O)c(=O)c3c2c(=O)/c1=N/O	5582639	CJKRSOLVXYFFRW-DUGOVBPYSA-N	302.202	-2.455	5	40	DABB	
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	12359967	IFBHRQDFSNCLOZ-PZWNZHSQSA-N	301.251	-1.227	5	40	DABB	
O=[N+]([O-])c1cccc(N[C@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)c1	4421233	MECQYKQSBXLWMT-DGORSVRFSA-N	300.267	-1.193	5	40	DABB	
O=C(O)[C@@H]1O[C@H](n2cc([N+](=O)[O-])c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	4896193	DUBUXQUVDJJEBA-HHJANIIPSA-N	303.183	-2.851	5	40	DABB	
O=[N+]([O-])c1ccccc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O	3956719	KUWPCJHYPSUOFW-PREPNJAASA-N	301.251	-1.227	5	40	DABB	biogenic,in-vitro
Cn1cnc([N+](=O)[O-])c1S(=O)(=O)NCN1CCOCC1	31628591	XNLGIQHELXECGM-UHFFFAOYSA-N	305.316	-1.104	5	40	DABB	
O=[N+]([O-])c1ccccc1N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	3898646	PKPQWHJLNLCBIJ-KNZXXDILSA-N	300.267	-1.193	5	40	DABB	
C[N+](C)(C)c1ncnc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)[nH]nc12	5890811	ZQMARHRRAGLBNP-AQBISSITSA-N	310.334	-1.296	5	40	DABB	
O=[N+]([O-])c1ccccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	102210854	KUWPCJHYPSUOFW-LVEVGFFFSA-N	301.251	-1.227	5	40	DABB	biogenic
Cn1c(=O)c2cc3c(=O)n(C)c(=O)n(C)c3nc2n(C)c1=O	1556797	WBKPVHNGZBBJTE-UHFFFAOYSA-N	303.278	-1.817	5	40	DABB	biogenic
C[N+](C)(C)c1ncnc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)n[nH]c12	4972228	ZQMARHRRAGLBNP-FRWDVGBBSA-N	310.334	-1.296	5	40	DABB	
NC(=O)C1=C[C@]2([N+](=O)[O-])CN(CC(=O)O)C[C@]([N+](=O)[O-])(C1)C2	2751478	OSIZXDQWOJQCCB-MNOVXSKESA-N	314.254	-1.377	5	40	DABB	
O=[N+]([O-])[C@]12CC=C[C@@]([N+](=O)[O-])(CN(C(CO)(CO)CO)C1)C2	100134140	MBLCNFKZSXNSTQ-QWRGUYRKSA-N	317.298	-1.601	5	40	DABB	
O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	1070097	IFBHRQDFSNCLOZ-VSSNEEPJSA-N	301.251	-1.227	5	40	DABB	
O=[N+]([O-])c1cccc(N[C@@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H]2O)c1	239347129	MECQYKQSBXLWMT-IYKVGLELSA-N	300.267	-1.193	5	40	DABB	biogenic
Nc1nonc1-[n+]1[nH]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[n+]1[O-]	100499246	AKWZYGZZNLGUBZ-UHFFFAOYSA-O	309.178	-1.140	5	40	DABB	
O=[N+]([O-])c1cccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1	3874219	VCCMGHVCRFMITI-VSSNEEPJSA-N	301.251	-1.227	5	40	DABB	
O=[N+]([O-])c1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	4600920	ONVNCZJMOXIVHT-VSSNEEPJSA-N	300.267	-1.193	5	40	DABB	
O=[N+]([O-])c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	4521725	IFBHRQDFSNCLOZ-KQSJRHEJSA-N	301.251	-1.227	5	40	DABB	in-vitro
O=C(O)[C@H]1O[C@@H](Oc2ccccc2[N+](=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	59765766	UADVJQJTJSOJOQ-GOVZDWNOSA-N	315.234	-1.134	5	40	DABB	in-vitro
O=[N+]([O-])c1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	239378301	ONVNCZJMOXIVHT-CSYMLDBXSA-N	300.267	-1.193	5	40	DABB	biogenic
O=C(O)[C@@H]1O[C@@H](n2cc([N+](=O)[O-])c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	4896194	DUBUXQUVDJJEBA-MEOJTODESA-N	303.183	-2.851	5	40	DABB	
O=C(O)[C@@H]1O[C@H](n2cc([N+](=O)[O-])c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	4896191	DUBUXQUVDJJEBA-OHKRPGQBSA-N	303.183	-2.851	5	40	DABB	
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