smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cn1c(=O)c2ccccc2n2c(Cn3cc([N+](=O)[O-])cc(C(N)=O)c3=O)nnc12	24833656	VYPSSMXREFYWMM-UHFFFAOYSA-N	395.335	-0.202	5	40	GBBB	
O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	31672275	BZOCRAMZUWMZHK-ZDUSSCGKSA-N	384.414	-0.912	5	40	GBBB	
CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@H]1OC(C)=O	22064666	USHWODHGXQXCCH-DGADGQDISA-N	384.341	-0.512	5	40	GBBB	
O=C(OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H]1NC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1	4983973	BNTXHMKTZOEDGU-MIZYBKAJSA-N	394.258	-0.123	5	40	GBBB	
CN1CCN(S(=O)(=O)c2ccc(NCCn3ncnn3)c([N+](=O)[O-])c2)CC1	79109263	ZBRCXNKYCFDEKP-UHFFFAOYSA-N	396.433	-0.371	5	40	GBBB	
CC(C)NC(=O)C(=O)NCCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1	19831514	MSIKULLMPKMPPX-UHFFFAOYSA-N	391.428	-0.007	5	40	GBBB	
O=C(OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H]1NC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1	4983972	BNTXHMKTZOEDGU-MWGHHZFTSA-N	394.258	-0.123	5	40	GBBB	
Cc1ccc(C(=O)NCC(=O)NCCC(=O)N2CCOCC2)cc1[N+](=O)[O-]	32786832	NEAGBFICVGOEJW-UHFFFAOYSA-N	378.385	-0.002	5	40	GBBB	
CN(C)C(=O)COC(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1	9987365	JCDJMDPPEIGYJE-UHFFFAOYSA-N	388.402	-0.430	5	40	GBBB	
O=[N+]([O-])c1ccc(C(CCc2nnn[nH]2)(CCc2nnn[nH]2)c2nnn[nH]2)cc1	17143600	UVOUUQPLDAYVAG-UHFFFAOYSA-N	397.363	-0.314	5	40	GBBB	
CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@H](O)[C@H]1OC(C)=O	253493597	USHWODHGXQXCCH-OLMNGRFOSA-N	384.341	-0.512	5	40	GBBB	
Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCC2)cc1[N+](=O)[O-]	9955533	NWYFYTJIQFTELD-UHFFFAOYSA-N	386.386	-0.379	5	40	GBBB	
O=c1ccc2nc3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3oc-2c1	104842158	QULZFZMEBOATFS-IECFSIQFSA-N	375.333	-0.529	5	40	GBBB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2Cc1ccc([N+](=O)[O-])cc1	13477052	YSSLCXQBSAQDQH-UHFFFAOYSA-N	385.384	-0.211	5	40	GBBB	
O=c1ccc2nc3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3oc-2c1	4521825	QULZFZMEBOATFS-PNKHAZJDSA-N	375.333	-0.529	5	40	GBBB	
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCN(C=O)CC1)S(C)(=O)=O	10331951	VKILEZWKRJHCFE-UHFFFAOYSA-N	384.414	-0.030	5	40	GBBB	
CN(C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	4707526	RXYPRVAOVPUNSX-FVCCEPFGSA-N	384.307	-0.514	5	40	GBBB	
CC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2C1	17014946	RWCHZWOBRLOIRS-CYBMUJFWSA-N	387.352	-0.460	5	40	GBBB	
CN(CCN(C)c1ncc([N+](=O)[O-])cc1F)C(=O)CNC(=O)Cn1cncn1	1615610459	DGTMQPSFYBFAOG-UHFFFAOYSA-N	394.367	-0.569	5	40	GBBB	
CS(=O)(=O)N1CCN(CCNc2nc3ccccn3c(=O)c2[N+](=O)[O-])CC1	48300785	HRKXAMRXLOAWQK-UHFFFAOYSA-N	396.429	-0.408	5	40	GBBB	
CN1CC[C@](N)(C(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C1	591590851	SIEHPWVBWDVELA-OAHLLOKOSA-N	385.446	-0.441	5	40	GBBB	
COC(CN1CC2(Cc3cc([N+](=O)[O-])ccc31)C(=O)NC(=O)NC2=O)OC	9187477	LYYJYTOKEOEJDM-UHFFFAOYSA-N	378.341	-0.071	5	40	GBBB	
CC(=O)Nn1c(=O)c2ccc3c(=O)n(NC(C)=O)c(=O)c4ccc(c1=O)c2c34	4695682	MVNAYRQCFXQQFS-UHFFFAOYSA-N	380.316	-0.754	5	40	GBBB	
COC(=O)C[C@@H](NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC	61997065	CEGGFCRYJMSOQP-GFCCVEGCSA-N	381.341	-0.064	5	40	GBBB	
O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	31672272	BZOCRAMZUWMZHK-CYBMUJFWSA-N	384.414	-0.912	5	40	GBBB	
CN1C(=O)C[C@@H](N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)C1=O	102616415	NYYIONCZFAZQGG-CQSZACIVSA-N	396.425	-0.122	5	40	GBBB	
O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N[C@@H]1CCS(=O)(=O)C1	10212906	NMMWLBVCEVFLMH-SECBINFHSA-N	381.366	-0.116	5	40	GBBB	
Nc1nccc(C(=O)N2CCN(CC(=O)Nc3nncs3)CC2)c1[N+](=O)[O-]	568650809	XHEWNIWSSHVLPK-UHFFFAOYSA-N	392.401	-0.180	5	40	GBBB	
CC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]2C1	18179051	RWCHZWOBRLOIRS-ZDUSSCGKSA-N	387.352	-0.460	5	40	GBBB	
Cc1ccc2nc3c(cc(C(N)=O)c(=N)n3CCN3CCOCC3)c(=O)n2c1	4552976	KCJGNXYJKCQCMG-UHFFFAOYSA-N	382.424	-0.132	5	40	GBBB	
O=[N+]([O-])c1ccc(Cc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	5493258	JDVXMOKFIDYPPV-GUSZCTEKSA-N	387.352	-0.063	5	40	GBBB	
O=C(CNc1nc2ccccn2c(=O)c1[N+](=O)[O-])N[C@H]1CCS(=O)(=O)C1	36394898	RDABXJOXKPTTDD-VIFPVBQESA-N	381.370	-0.682	5	40	GBBB	
CNC1=C([N+](=O)[O-])CC([N+](=O)[O-])=C(N2CCN(S(C)(=O)=O)CC2)N1C	3190073	UGUOZSRXVAPZMW-UHFFFAOYSA-N	376.395	-0.990	5	40	GBBB	
NC(=O)Cn1nc([N+](=O)[O-])nc1Oc1ccccc1C(=O)N1CCOCC1	12375335	QTGYPUPQGKHIKQ-UHFFFAOYSA-N	376.329	-0.064	5	40	GBBB	
Nc1nc2ncc(-c3n[nH]c(-c4cnc5nc(N)nn5c4)c3[N+](=O)[O-])cn2n1	3178363	ZQFZVXJGMSOYCA-UHFFFAOYSA-N	379.304	-0.308	5	40	GBBB	
O=c1ccc2nc3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3oc-2c1	104849569	QULZFZMEBOATFS-JCECYMMASA-N	375.333	-0.529	5	40	GBBB	
CS(=O)(=O)N(CC(=O)NCCN1CCOCC1)c1cccc([N+](=O)[O-])c1	408616746	BPKBSWRTHSCPLH-UHFFFAOYSA-N	386.430	-0.191	5	40	GBBB	
CCN1CCN(c2nc(NCCN3CCOCC3)nc(N)c2[N+](=O)[O-])CC1	20442231	PIAVGIVYQYDAHF-UHFFFAOYSA-N	380.453	-0.147	5	40	GBBB	
CS(=O)(=O)c1ccc(OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1	8741809	PNZPKSOZMPZDGO-SECBINFHSA-N	392.411	-0.320	5	40	GBBB	
Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(c2c([N+](=O)[O-])ncn2C)CC1	12577570	RKGGWGDGAPVHIX-UHFFFAOYSA-N	388.431	-0.103	5	40	GBBB	
c1cc(C[N+]23CN4CN(CN(C4)C2)C3)ccc1C[N+]12CN3CN(CN(C3)C1)C2	19324181	WBCSIMQPMRRDAB-UHFFFAOYSA-N	384.532	-0.296	5	40	GBBB	
CCN(CC)S(=O)(=O)c1ccc(N2CCN[C@H](C(N)=O)C2)c([N+](=O)[O-])c1	57426008	JDKXQAPIUASFBJ-LBPRGKRZSA-N	385.446	-0.111	5	40	GBBB	
O=[N+]([O-])c1c(NCCO)c([N+](=O)[O-])c(NCCO)c([N+](=O)[O-])c1NCCO	100494886	BNULYKZFUFELNU-UHFFFAOYSA-N	390.309	-0.376	5	40	GBBB	
CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@H](O)[C@@H]1OC(C)=O	253493596	USHWODHGXQXCCH-LYYZXLFJSA-N	384.341	-0.512	5	40	GBBB	
O=[N+]([O-])c1ccc(Cc2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	5493259	JDVXMOKFIDYPPV-PWXKEOIMSA-N	387.352	-0.063	5	40	GBBB	
Cn1nc(C(=O)N2CCOCC2)cc1C(=O)NCCn1cc([N+](=O)[O-])cn1	17077149	AFSZXEOXERYQIL-UHFFFAOYSA-N	377.361	-0.573	5	40	GBBB	
CNC(=O)c1cc2c(=O)n3ccccc3nc2n(CCN2CCOCC2)c1=N	788677	XCVDXAGDDSZUHS-UHFFFAOYSA-N	382.424	-0.180	5	40	GBBB	
O=C(CNc1nc2ccccn2c(=O)c1[N+](=O)[O-])N[C@@H]1CCS(=O)(=O)C1	36394897	RDABXJOXKPTTDD-SECBINFHSA-N	381.370	-0.682	5	40	GBBB	
NC(=O)[C@H]1CN(c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])CCN1	57425816	AEYAVMDPVCKLCN-GFCCVEGCSA-N	383.430	-0.357	5	40	GBBB	
CN1CCN(CC(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	609743458	PNHSEOHUPHNGSJ-UHFFFAOYSA-N	385.446	-0.763	5	40	GBBB	
CC(=O)N[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@H](CO)O[C@@H]1Oc1ccc([N+](=O)[O-])cc1	584578742	USHWODHGXQXCCH-QXKUPLGCSA-N	384.341	-0.512	5	40	GBBB	
O=C1NC(=O)C2(Oc3nc(O)nc(O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)C(=O)N1	263587043	BJDQUZSNALIRGM-MRVPVSSYSA-N	387.264	-0.575	5	40	GBBB	
O=C(NCCNC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1)c1cnccn1	12360653	FLEWPRJDHYUYOF-UHFFFAOYSA-N	387.316	-0.828	5	40	GBBB	
Cn1c(N)c(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(=O)n(C)c1=O	3251058	BNJHJBXKNYLGOR-UHFFFAOYSA-N	387.308	-0.947	5	40	GBBB	
CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)=O	22064663	USHWODHGXQXCCH-YIDVYQOGSA-N	384.341	-0.512	5	40	GBBB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN2CCOCC2)cc1[N+](=O)[O-]	23304923	VRSVKRCZPFPIAM-UHFFFAOYSA-N	386.430	-0.370	5	40	GBBB	
O=c1c2cc3c(=O)n(-n4cnnc4)ccc3nc2ccn1CCN1CCOCC1	38829276	IJXJPUIZCFSIEI-UHFFFAOYSA-N	393.407	-0.054	5	40	GBBB	
O=C1NC(=O)C2(Oc3nc(O)nc(O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)C(=O)N1	263587044	BJDQUZSNALIRGM-QMMMGPOBSA-N	387.264	-0.575	5	40	GBBB	
CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H](CO)[C@H](O)[C@H]1OC(C)=O	584578743	USHWODHGXQXCCH-UVPYHEFZSA-N	384.341	-0.512	5	40	GBBB	
COC(=O)C[C@H](NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC	61997064	CEGGFCRYJMSOQP-LBPRGKRZSA-N	381.341	-0.064	5	40	GBBB	
CC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2Cl)O[C@H](CO)[C@@H](O)[C@@H]1O	5167479	UBBCYDPSFMEFFL-DHGKCCLASA-N	376.749	-0.429	5	40	GBBB	in-vitro
O=C(OC[C@H]1O[C@@H](O)[C@@H](O)[C@H]1NC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1	4983969	BNTXHMKTZOEDGU-FYLLDIAZSA-N	394.258	-0.123	5	40	GBBB	
Cc1ccc(S(=O)(=O)NCCN2CCS(=O)(=O)CC2)cc1[N+](=O)[O-]	40088526	ADBPKQXVKZPZHV-UHFFFAOYSA-N	377.444	-0.088	5	40	GBBB	
Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2[C@H](O)CCOc1ccc([N+](=O)[O-])cc1	6444870	IQAAWSCGPIHELG-SNVBAGLBSA-N	391.344	-0.423	5	40	GBBB	
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(CC(=O)N(C)C)CC1	48311500	CHQYYNKVFUDNQO-UHFFFAOYSA-N	386.430	-0.002	5	40	GBBB	
Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2C[C@@H](O)COc1ccc([N+](=O)[O-])cc1	9242460	LKMKFAPSYYSTNY-SECBINFHSA-N	391.344	-0.943	5	40	GBBB	
Cn1c(=O)c2c(nc3n2CC(c2cccc([N+](=O)[O-])c2)=NN3CCO)n(C)c1=O	9282448	SJBHAXQQNODGFM-UHFFFAOYSA-N	399.367	-0.442	5	40	GBBB	
O=[N+]([O-])c1ccc(Cc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	5493255	JDVXMOKFIDYPPV-CRNXPOROSA-N	387.352	-0.063	5	40	GBBB	
O=c1ccc2nc3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3oc-2c1	104842164	QULZFZMEBOATFS-MDMSPXHWSA-N	375.333	-0.529	5	40	GBBB	in-vitro
Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2[C@@H](O)CCOc1ccc([N+](=O)[O-])cc1	6444873	IQAAWSCGPIHELG-JTQLQIEISA-N	391.344	-0.423	5	40	GBBB	
CN1C(=O)C[C@H](N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)C1=O	32869592	NYYIONCZFAZQGG-AWEZNQCLSA-N	396.425	-0.122	5	40	GBBB	
O=C(O)[C@H]1O[C@@H](Oc2ccc3nc4ccc(=O)cc-4oc3c2)[C@H](O)[C@@H](O)[C@@H]1O	88462683	GAWFFHQPERAPGH-RNGZQALNSA-N	389.316	-0.436	5	40	GBBB	
O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3ccc4nnnn4n3)CC2)c1	22202609	PYRGGNZEJAIZLF-UHFFFAOYSA-N	390.385	-0.062	5	40	GBBB	
O=c1ccc2nc3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3oc-2c1	15206328	QULZFZMEBOATFS-QXDIGNSFSA-N	375.333	-0.529	5	40	GBBB	
O=C(OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H]1NC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1	4983970	BNTXHMKTZOEDGU-QFOLPQNPSA-N	394.258	-0.123	5	40	GBBB	
O=[N+]([O-])N(CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)c1ccccc1	100930439	GLYVSDOSFCDOSD-UHFFFAOYSA-N	379.263	-0.257	5	40	GBBB	
O=[N+]([O-])c1ccc(Cc2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	5493256	JDVXMOKFIDYPPV-DPAVQSFQSA-N	387.352	-0.063	5	40	GBBB	
O=S(=O)(O)CCCC[N+]12CC[N+](CCCCS(=O)(=O)O)(CC1)CC2	148036235	OHIJQEFGWZDXAX-UHFFFAOYSA-P	386.536	-0.017	5	40	GBBB	
CN1CC[C@@](N)(C(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C1	591590850	SIEHPWVBWDVELA-HNNXBMFYSA-N	385.446	-0.441	5	40	GBBB	
O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N[C@H]1CCS(=O)(=O)C1	10212907	NMMWLBVCEVFLMH-VIFPVBQESA-N	381.366	-0.116	5	40	GBBB	
O=[N+]([O-])c1c(N2CCN(S(=O)(=O)c3nc[nH]n3)CC2)nc2ccccn12	95945027	IHHZPLFEASKGQT-UHFFFAOYSA-N	378.374	-0.129	5	40	GBBB	
CS(=O)(=O)c1ccc(OCC(=O)N[C@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1	8741810	PNZPKSOZMPZDGO-VIFPVBQESA-N	392.411	-0.320	5	40	GBBB	
CCN(CC)S(=O)(=O)c1ccc(N2CCN[C@@H](C(N)=O)C2)c([N+](=O)[O-])c1	57426009	JDKXQAPIUASFBJ-GFCCVEGCSA-N	385.446	-0.111	5	40	GBBB	
COc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c([N+](=O)[O-])c1	9015284	ALZBKMFVMFQWPO-UHFFFAOYSA-N	388.340	-0.011	5	40	GBBB	biogenic
COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)NCCNC(=O)c1nonc1N	22001222	OFUWMLBBOLOKKN-UHFFFAOYSA-N	393.360	-0.206	5	40	GBBB	
NC(=O)[C@@H]1CN(c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])CCN1	57425813	AEYAVMDPVCKLCN-LBPRGKRZSA-N	383.430	-0.357	5	40	GBBB	
NNS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)NN)ccc12	95117211	IFXLBEXEDIWSOH-UHFFFAOYSA-N	384.395	-0.750	5	40	GBBB	
O=C(O)Cn1c(=O)c2ccc3c(=O)n(CC(=O)O)c(=O)c4ccc(c1=O)c2c34	59372129	JFAYSQYLTHCSAW-UHFFFAOYSA-N	382.284	-0.765	5	40	GBBB	
Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2C[C@H](O)COc1ccc([N+](=O)[O-])cc1	9242459	LKMKFAPSYYSTNY-VIFPVBQESA-N	391.344	-0.943	5	40	GBBB	
CN1CCN(c2nc(NCCCN3CCOCC3)nc(N)c2[N+](=O)[O-])CC1	20267099	WUZJRYWYAKLCGR-UHFFFAOYSA-N	380.453	-0.147	5	40	GBBB	
O=c1ccc2nc3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3oc-2c1	15206331	QULZFZMEBOATFS-CWQOZTLDSA-N	375.333	-0.529	5	40	GBBB	in-vitro