smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[N+](C)(C)C[C@H](C[C@H](O)CO)OP(=O)(O)O	59237185	QUKKLGOVTWGASX-YUMQZZPRSA-O	258.231	-1.086	5	40	CABB	
CN1CCN(C2=C3C(=O)NON3[C@@H]([N+](=O)[O-])C=C2)CC1	216155214	LMCWWUKGIKMYNF-VIFPVBQESA-N	281.272	-1.104	5	40	CABB	
O=C(Cn1cnc([N+](=O)[O-])n1)NCCO[N+](=O)[O-]	3618025	ORKKFEBPZKYKCR-UHFFFAOYSA-N	260.166	-1.489	5	40	CABB	
C[N+](C)(C)C[C@H](C[C@@H](O)CO)OP(=O)(O)O	59237187	QUKKLGOVTWGASX-SFYZADRCSA-O	258.231	-1.086	5	40	CABB	
NC(=O)c1c([N+](=O)[O-])ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4877531	PQXVZCXWNPQKRM-FULWYAMNSA-N	288.216	-2.498	5	40	CABB	
NC(=O)CCC(CCC(N)=O)(CCC(N)=O)[N+](=O)[O-]	1857387	LVCNPMHPTHQPPD-UHFFFAOYSA-N	274.277	-1.202	5	40	CABB	
NCCNC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1	12360645	UAMSTDHVWFIZCP-UHFFFAOYSA-N	281.232	-1.089	5	40	CABB	
COC(=O)c1n[nH]nc1C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	100832930	WRDVFRGABGFVSM-UHFFFAOYSA-N	276.121	-1.468	5	40	CABB	
Nc1nc(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]	5540779	NGCMLYZVLNLYTA-LENIQADQSA-N	288.216	-2.655	5	40	CABB	
NC(=O)Cn1nc([N+](=O)[O-])nc1Sc1ncn[nH]1	12428240	JTEYXCVHYWXGDW-UHFFFAOYSA-N	270.234	-1.059	5	40	CABB	
O=[N+]([O-])c1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1S	4879994	SQDMLEZDUJFDJR-RULRNXASSA-N	277.258	-1.309	5	40	CABB	
Cn1c(=O)c2nc3ncnc(O)c3nc2n(C)c1=O	399845	AVDHPOWFUFYJBV-UHFFFAOYSA-N	260.213	-1.324	5	40	CABB	
NN1CC[N+]2(CC1)CC[N+]1(CCN(N)CC1)CC2	19170300	OREMMOQVRUELSM-UHFFFAOYSA-N	256.398	-1.988	5	40	CABB	
NC(=O)C1CCN(C(=O)Cn2cnc([N+](=O)[O-])n2)CC1	4770297	DEOQNPHMOHHNBO-UHFFFAOYSA-N	282.260	-1.090	5	40	CABB	
CC(=O)N[C@H](C[N+](=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO	4759599	GTLVBKOTJMCFBC-WCTZXXKLSA-N	252.223	-3.157	5	40	CABB	
O=[N+]([O-])C(F)(CC(CO)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	100835642	OOTFJHVFGHAGCP-UHFFFAOYSA-N	272.101	-1.205	5	40	CABB	
O=c1oc(=O)c2c1c1c(=O)oc(=O)c1c1c(=O)oc(=O)c21	1639576	NNYHMCFMPHPHOQ-UHFFFAOYSA-N	288.123	-1.600	5	40	CABB	
Nc1nc(NCCO)nc(NCCO)c1[N+](=O)[O-]	4306234	NOALQRGMDFPQNT-UHFFFAOYSA-N	258.238	-1.225	5	40	CABB	
CN(C)C(=O)CNC(=O)Cn1cc([N+](=O)[O-])cn1	28480510	PZUCGMWLPOQULD-UHFFFAOYSA-N	255.234	-1.004	5	40	CABB	
O=c1c2c([N+](=O)[O-])cnn2c(=O)c2c([N+](=O)[O-])cnn12	1813290	BVZYUVSMWPJQEB-UHFFFAOYSA-N	278.140	-1.043	5	40	CABB	
CC(=O)NCC(CN1CCOCC1)([N+](=O)[O-])[N+](=O)[O-]	19321413	GGFWJCHMWYWBGD-UHFFFAOYSA-N	276.249	-1.296	5	40	CABB	
CC(=O)N[C@@H](C[N+](=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO	4759597	GTLVBKOTJMCFBC-LXGUWJNJSA-N	252.223	-3.157	5	40	CABB	
Nc1c([N+](=O)[O-])ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4879885	RXWCGMQQMZNSON-PQCXHMBBSA-N	260.206	-2.015	5	40	CABB	
O=c1ccc([N+](=O)[O-])cn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	22066431	GSGNUHMLOMOYQL-XCWAXFADSA-N	272.213	-1.632	5	40	CABB	
Nc1c([N+](=O)[O-])c2no[n+]([O-])c2c2no[n+]([O-])c12	9008141	UAUCLOVSIVMEMG-UHFFFAOYSA-N	254.118	-1.274	5	40	CABB	
O=[N+]([O-])c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1S	1713375	SQDMLEZDUJFDJR-RASXUPOOSA-N	277.258	-1.309	5	40	CABB	
O=c1ccc([N+](=O)[O-])cn1[C@H]1O[C@H](CO)[C@H](O)[C@H]1O	1569989279	GSGNUHMLOMOYQL-NEPJDUFXSA-N	272.213	-1.632	5	40	CABB	
NC(=O)c1c([N+](=O)[O-])ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4877530	PQXVZCXWNPQKRM-HFXAWCPLSA-N	288.216	-2.498	5	40	CABB	
Cc1cc(C(=O)NC(C(N)=O)C(N)=O)ccc1[N+](=O)[O-]	24769898	GCTWZDWAGOKSMW-UHFFFAOYSA-N	280.240	-1.028	5	40	CABB	
O=c1cc(Cn2cnc([N+](=O)[O-])n2)nc2[nH]cnn12	102467447	ZXFFMAQXLIGULE-UHFFFAOYSA-N	262.189	-1.034	5	40	CABB	
O=[N+]([O-])c1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1S	4879990	SQDMLEZDUJFDJR-OHKRPGQBSA-N	277.258	-1.309	5	40	CABB	
O=c1ccc([N+](=O)[O-])cn1[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O	1569989278	GSGNUHMLOMOYQL-CUJWVEQBSA-N	272.213	-1.632	5	40	CABB	
Cn1c(=O)[nH]c(NCCN2CCOCC2)c([N+](=O)[O-])c1=O	19800879	QBXHDWCSWDCDAK-UHFFFAOYSA-N	299.287	-1.274	5	40	CABB	
CC1([N+](=O)[O-])CN(CC(=O)O)CN(CC(=O)O)C1	19320018	NIKUAKRRUDGGDT-UHFFFAOYSA-N	261.234	-1.234	5	40	CABB	
O=c1ccc([N+](=O)[O-])cn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	22066428	GSGNUHMLOMOYQL-DOWZNPNQSA-N	272.213	-1.632	5	40	CABB	
NC(=O)c1c([N+](=O)[O-])ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4877528	PQXVZCXWNPQKRM-HAVMAKPUSA-N	288.216	-2.498	5	40	CABB	
Nc1c([N+](=O)[O-])ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4879884	RXWCGMQQMZNSON-MZEQXDKDSA-N	260.206	-2.015	5	40	CABB	
Nc1c([N+](=O)[O-])ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4879887	RXWCGMQQMZNSON-WVBYAZCYSA-N	260.206	-2.015	5	40	CABB	
Nc1c([N+](=O)[O-])ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4879888	RXWCGMQQMZNSON-MXSWDONDSA-N	260.206	-2.015	5	40	CABB	
CCNC(=S)NNC1=c2cc([N+](=O)[O-])ccc2=NC1=O	100477566	LNGRWHWKUYORDP-UHFFFAOYSA-N	293.308	-1.149	5	40	CABB	
O=[N+]([O-])C(F)(CNCC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	100873897	UOXCYHLFALVKNS-UHFFFAOYSA-N	289.107	-1.071	5	40	CABB	
O=[N+]([O-])c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1S	4879992	SQDMLEZDUJFDJR-TWLZVZROSA-N	277.258	-1.309	5	40	CABB	
O=[N+]([O-])c1cccn2nc([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)nc12	5575227	SBOSZLXCJJCLKN-JQCXWYLXSA-N	296.239	-1.209	5	40	CABB	
Nc1nc(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]	5540777	NGCMLYZVLNLYTA-FJDLHZNMSA-N	288.216	-2.655	5	40	CABB	
Cn1nnnc1Sc1nc([N+](=O)[O-])nn1CC(N)=O	12427839	LVKLARHWZHVVEL-UHFFFAOYSA-N	285.249	-1.654	5	40	CABB	
CN1CCN(C2=C3C(=O)NON3[C@H]([N+](=O)[O-])C=C2)CC1	216155174	LMCWWUKGIKMYNF-SECBINFHSA-N	281.272	-1.104	5	40	CABB	
C[N+](C)(C)CCOC(=O)C(O)(CC(=O)O)CC(=O)O	71791716	FRNDYIKVKURGSD-UHFFFAOYSA-O	278.281	-1.084	5	40	CABB	
Cn1nnc(NC(=O)Cn2cnc([N+](=O)[O-])n2)n1	1422603	IZFKMONNSXONND-UHFFFAOYSA-N	253.182	-1.652	5	40	CABB	
O=[N+]([O-])c1cccn2nc([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)nc12	5575224	SBOSZLXCJJCLKN-KDXUFGMBSA-N	296.239	-1.209	5	40	CABB	
O=[N+]([O-])c1cccn2nc([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)nc12	5575229	SBOSZLXCJJCLKN-UYXSQOIJSA-N	296.239	-1.209	5	40	CABB	
O=[N+]([O-])c1cccn2nc([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)nc12	5575228	SBOSZLXCJJCLKN-KZVJFYERSA-N	296.239	-1.209	5	40	CABB	
[O-][n+]1onc2c3no[n+]([O-])c3c3c(no[n+]3[O-])c21	4342438	GTCUMJIKFSPSKS-UHFFFAOYSA-N	252.102	-1.990	5	40	CABB	
CC(=O)N[C@@H](C[N+](=O)[O-])[C@H](O)[C@H](O)[C@H](O)CO	4759590	GTLVBKOTJMCFBC-FKSUSPILSA-N	252.223	-3.157	5	40	CABB	
C[N+](C)(C)C[C@@H](C[C@H](O)CO)OP(=O)(O)O	59237184	QUKKLGOVTWGASX-JGVFFNPUSA-O	258.231	-1.086	5	40	CABB	
NC(=O)c1c([N+](=O)[O-])ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4877526	PQXVZCXWNPQKRM-PXMDKTAGSA-N	288.216	-2.498	5	40	CABB	
CC(=O)OCN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	100738816	MWJKXZBDERNPPK-UHFFFAOYSA-N	297.136	-1.515	5	40	CABB	
O=C(Cn1ccnc1[N+](=O)[O-])N(CCO)CCO	1570736	KGFGBSRVWKBWIC-UHFFFAOYSA-N	258.234	-1.396	5	40	CABB	
C[N+](C)(C)C[C@@H](C[C@@H](O)CO)OP(=O)(O)O	59237186	QUKKLGOVTWGASX-HTQZYQBOSA-O	258.231	-1.086	5	40	CABB	
O=c1[nH]c2ccc3[nH]c(=O)c(=O)c(=O)c3c2c(=O)c1=O	5582647	HKIFGIKOJUHYSV-UHFFFAOYSA-N	272.172	-2.314	5	40	CABB