smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(C)cccc1Cl	1031352	JBEUKSKFVABGRP-UHFFFAOYSA-N	472.679	4.298	5	30	JIBC	
CN[C@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3cc(OC)ccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	257473031	LIJXXVBGGBCIEP-HFDOUYRYSA-N	496.567	4.363	5	30	JIBC	
Cc1cc(-c2nnc(CSc3nnc(NC(=O)c4ccccc4F)s3)o2)ccc1[N+](=O)[O-]	12368204	BQRLKCLEFVVGDM-UHFFFAOYSA-N	472.483	4.488	5	30	JIBC	
Cn1c(=O)c2cc3cc(Cl)ccc3nc2c2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c21	1036803	FVECPFONCGLEGY-UHFFFAOYSA-N	480.911	4.195	5	30	JIBC	
C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=S)n1nnc2cc([N+](=O)[O-])ccc21	2265364224	AIOCEFZUUSQYPW-CQSZACIVSA-N	473.514	4.442	5	30	JIBC	
C[C@H]1CN(S(=O)(=O)c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C[C@H](C)O1	1037944	NKCFJWHMFXXWGF-RYUDHWBXSA-N	461.323	4.492	5	30	JIBC	
COc1ccc(Oc2ccc([N+](=O)[O-])cc2-c2nc(CS(=O)(=O)Cc3ccco3)no2)cc1	12369494	UGSTVXOAXPAZAI-UHFFFAOYSA-N	471.447	4.154	5	30	JIBC	
O=[N+]([O-])c1cc(Br)cnc1Sc1nnc(O)n1-c1cccc(C(F)(F)F)c1	12370008	YAHKNRZKCIXTGX-UHFFFAOYSA-N	462.207	4.209	5	30	JIBC	
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3cc(OC)ccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	13887532	LIJXXVBGGBCIEP-ZTUXULFESA-N	496.567	4.363	5	30	JIBC	biogenic
O=c1c2c(O)ccc3c4ccc(O)c5c(=O)c6c(O)cc(O)c7c8c(O)cc(O)c1c8c(c23)c(c54)c67	15218294	LXZKXKDFSAZETR-UHFFFAOYSA-N	476.396	4.464	5	30	JIBC	biogenic
COc1cccc2c1[nH]c1c(CCn3ccc4c5n(c(=O)c(=O)cc3-5)c3ccccc43)ncc(OC)c12	14655537	RXCDWRJHTVZARX-UHFFFAOYSA-N	490.519	4.446	5	30	JIBC	biogenic
COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(C)cc(C)cc1C	1031350	WLAYJCOOSNRRCA-UHFFFAOYSA-N	466.288	4.262	5	30	JIBC	
O=C(NC(=O)N1CCSCC1)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1	1040674	RRQSUBHHQXPEPO-UHFFFAOYSA-N	455.414	4.305	5	30	JIBC	
O=C(CSc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)s1)c1cccc([N+](=O)[O-])c1	3157706	UIACKKRNSUWUIA-UHFFFAOYSA-N	476.517	4.305	5	30	JIBC	
O=C(Nc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)cc(C(F)(F)F)c1)c1ccc([N+](=O)[O-])o1	12340053	DMKNBBCCIMPAAB-UHFFFAOYSA-N	454.273	4.212	5	30	JIBC	
O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)N3CCOCC3)cc2Cl)c(Cl)c1	1037946	MSSDVFOOSKNGRO-UHFFFAOYSA-N	467.714	4.368	5	30	JIBC	
CN[C@@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3cc(OC)ccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	33973698	LIJXXVBGGBCIEP-CTJUGGEMSA-N	496.567	4.363	5	30	JIBC	biogenic
Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)cc1N	504725869	RLXHAMNOGNRZLD-UHFFFAOYSA-N	470.554	4.468	5	30	JIBC	
O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@H]1CC[C@H](CNC[C@H]2CCc3ccccc3C2)CC1	242522430	ISSSVYKMIIAPTH-ACRUOGEOSA-N	471.623	4.074	5	30	JIBC	in-vitro
Cc1c(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cnn1-c1ccc(F)cc1	8628256	FEYQMJIIBANQFH-UHFFFAOYSA-N	451.380	4.089	5	30	JIBC	
O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@H]1CC[C@H](CNC[C@@H]2CCc3ccccc3C2)CC1	242522431	ISSSVYKMIIAPTH-NJDAHSKKSA-N	471.623	4.074	5	30	JIBC	in-vitro
COc1cc(NC(=S)N[C@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc([N+](=O)[O-])c1	8446437	GDFMVGNCVFCQBX-INIZCTEOSA-N	491.784	4.325	5	30	JIBC	
C/C=C\[C@H]1O[C@]1(C)c1cc(=O)c2c(CC(=O)O)cc3cc4c(c(O)c3c2o1)C(=O)CC[C@@H]4OC(C)=O	33953954	GMKMVBAGONGKOV-ANGZKDRVSA-N	492.480	4.050	5	30	JIBC	in-vitro
COc1cc(NC(=S)N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc([N+](=O)[O-])c1	8446436	GDFMVGNCVFCQBX-MRXNPFEDSA-N	491.784	4.325	5	30	JIBC	
O=C(NC(=O)c1ccc(Cl)cc1[N+](=O)[O-])Nc1ccc(Oc2ncc(Cl)cn2)c([N+](=O)[O-])c1	33639337	MZFBGRGYNPVDFS-UHFFFAOYSA-N	493.219	4.354	5	30	JIBC	
Cc1ccc(OC[C@H]2SCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1	8618072	LEJZGJBUGQDCTQ-QGZVFWFLSA-N	463.364	4.353	5	30	JIBC	
CC(=O)N1N=C(c2ccncc2)O[C@H]1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1	1035389	JMWKVYXLYOFBSX-DEOSSOPVSA-N	454.446	4.082	5	30	JIBC	
COc1c(Cl)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	8626778	RUTBBSKJDFXYTH-UHFFFAOYSA-N	493.643	4.442	5	30	JIBC	
O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Oc2ccc(Cl)cn2)c([N+](=O)[O-])c1	33639340	DHYRNHAUKAGMAA-UHFFFAOYSA-N	457.786	4.306	5	30	JIBC	
COC(=O)c1cnc(Sc2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1	12370035	AYAVHGIRQVCCOC-UHFFFAOYSA-N	479.923	4.382	5	30	JIBC	
Nc1cc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]	575440525	OIVHNPFYLSCDIO-UHFFFAOYSA-N	485.335	4.651	5	30	JIBC	
O=C(NCCNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1	8629780	JOGVQLOELLIHBG-UHFFFAOYSA-N	466.294	4.383	5	30	JIBC	
CC(=O)N1N=C(c2ccncc2)O[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1	1035388	JMWKVYXLYOFBSX-XMMPIXPASA-N	454.446	4.082	5	30	JIBC	
Cc1ccc(OC[C@@H]2SCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1	8618073	LEJZGJBUGQDCTQ-KRWDZBQOSA-N	463.364	4.353	5	30	JIBC	
COc1ccccc1C(Br)=C(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1	2265298473	OQIUTYABZMBBME-UHFFFAOYSA-N	488.338	4.109	5	30	JIBC	
C[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C[C@@H](C)O1	1037943	NKCFJWHMFXXWGF-VXGBXAGGSA-N	461.323	4.492	5	30	JIBC	
C[C@H]1CN(S(=O)(=O)c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C[C@@H](C)O1	13463903	NKCFJWHMFXXWGF-TXEJJXNPSA-N	461.323	4.492	5	30	JIBC	
O=C(c1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1	8628186	PTKONJKHANQLNU-UHFFFAOYSA-N	460.412	4.247	5	30	JIBC	
Cc1cc(S(=O)(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)cc1Cl	8647894	IWBYLSUGIHHUSY-UHFFFAOYSA-N	451.854	4.274	5	30	JIBC	
O=[N+]([O-])c1cc(-c2nc3ccccc3c3nc4ccccc4n23)c(N2CCOCC2)c([N+](=O)[O-])c1	8733403	UWYFLVVJLYLHNL-UHFFFAOYSA-N	470.445	4.356	5	30	JIBC