smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(OCCSc1ccc([N+](=O)[O-])c2nonc12)c1ccc(Cl)cc1Cl	3467143	HMEXVJMBPXPLKN-UHFFFAOYSA-N	414.226	4.387	5	30	HIBC	
O=C(Nc1ccccc1)N1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	4299423	AFWZIJWCDZWCIS-UHFFFAOYSA-N	408.380	4.358	5	30	HIBC	
CN(C(=S)Nc1ccc([N+](=O)[O-])cc1)[C@@H]1c2c(ccc3ccccc23)OC[C@H]1CO	33614990	WTSAGNHTKZEFEY-VFNWGFHPSA-N	423.494	4.119	5	30	HIBC	
COc1ccccc1N1CCN(Cc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CC1	20224106	FDDRKNCIEYXGJX-UHFFFAOYSA-N	410.499	4.049	5	30	HIBC	
CCOC(=O)c1c(NC(=O)Nc2ccc(F)cc2)c2cc([N+](=O)[O-])ccc2n1C	4307691	TVMSWYWQVWVODT-UHFFFAOYSA-N	400.366	4.046	5	30	HIBC	
Cc1c(C(=O)O[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)oc2ccccc12	3518270	VFPWESUNEOEQFX-LLVKDONJSA-N	402.790	4.487	5	30	HIBC	
COc1ccc(C(=O)C(Nc2ccc([N+](=O)[O-])cc2)Nc2ccc([N+](=O)[O-])cc2)cc1	31282933	AIGAUWTXIDBLBR-UHFFFAOYSA-N	422.397	4.245	5	30	HIBC	
Cc1nc(-c2nnc(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n2C)cs1	1047539	YWXBLWVXJCYSRO-UHFFFAOYSA-N	401.395	4.325	5	30	HIBC	
CC(C)(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	8626660	XJYFJRVQTYPQNB-UHFFFAOYSA-N	417.296	4.162	5	30	HIBC	
O=[N+]([O-])c1cc(Br)cnc1Sc1nnc(SCC2CC2)s1	4366169	OEXJMCHPMNOWKI-UHFFFAOYSA-N	405.324	4.257	5	30	HIBC	
CN(C(=S)Nc1ccc([N+](=O)[O-])cc1)[C@H]1c2c(ccc3ccccc23)OC[C@@H]1CO	33614987	WTSAGNHTKZEFEY-YCRPNKLZSA-N	423.494	4.119	5	30	HIBC	
CSC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1CCOc1cccc(Cl)c1	12368152	IDCFRISSQLLGOU-BOPFTXTBSA-N	417.874	4.229	5	30	HIBC	
COc1cc([N+](=O)[O-])c(OC)cc1SCc1nnc(S)n1-c1ccc(C)cc1	15923541	JQXLOMONZIVCEW-UHFFFAOYSA-N	418.500	4.082	5	30	HIBC	
CCOC(=O)[C@@H](C)Oc1ccc(C)c(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1	1042268	QGWDYCIXCQCUKX-GFCCVEGCSA-N	406.822	4.139	5	30	HIBC	
COc1ccccc1-c1nnc(Sc2ncccc2[N+](=O)[O-])n1-c1ccccc1	1043253	RZEAZTPDFPLNGO-UHFFFAOYSA-N	405.439	4.397	5	30	HIBC	
O=C(NC(=S)NCC1CC1)c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1	1047388	TVHUJQKTOKOBQN-UHFFFAOYSA-N	405.863	4.055	5	30	HIBC	
O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CC2)c1cccc([N+](=O)[O-])c1	1035703	VSNVBXRWSQTAIL-UHFFFAOYSA-N	412.401	4.352	5	30	HIBC	
O=C(c1ccc(C(F)(F)F)cc1)N1CCS[C@H]1COc1ccc([N+](=O)[O-])cc1	3134047	ZPXZTANJTFYSNJ-INIZCTEOSA-N	412.389	4.208	5	30	HIBC	
COc1ccc(-c2c(C(C)=O)c(C)nc3sc4c(ncn5c(C)nnc45)c23)cc1	642989	GOQCYUQPSVMPOD-UHFFFAOYSA-N	403.467	4.382	5	30	HIBC	
Cc1cc(C)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3-n3cccc3)CC2)c(C)c1	4307349	PWTBBPJWHNZAJS-UHFFFAOYSA-N	418.497	4.273	5	30	HIBC	
COC(=O)c1cnc(Sc2ccccc2NC(=O)c2cccs2)c([N+](=O)[O-])c1	12370027	MVHMFQDFOCNCLH-UHFFFAOYSA-N	415.452	4.241	5	30	HIBC	
Brc1cc2c(cc(Br)c3nsnc32)c2nsnc12	196576469	BHPAAVZSQLQZAM-UHFFFAOYSA-N	402.096	4.374	5	30	HIBC	in-vitro
Cc1ccc(CSc2nnc(-c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)n3)n2C)cc1	1047282	HKBJASMPPWUSQI-UHFFFAOYSA-N	420.498	4.485	5	30	HIBC	
CCOC(=O)c1cc(S(=O)(=O)c2ccccc2)cc2sc3ccccc3c(=O)c12	33607015	GMZGPOQKBSMQOG-UHFFFAOYSA-N	424.499	4.424	5	30	HIBC	
O=C(Nc1ccc(Cl)cc1Cl)N1CCCN(c2ccc([N+](=O)[O-])cn2)CC1	19834475	VKUBZBQUNQZGRJ-UHFFFAOYSA-N	410.261	4.041	5	30	HIBC	
O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)N3CCCC3)cc2Cl)cc1	1037941	VLOAGIBLRHLFAH-UHFFFAOYSA-N	417.270	4.478	5	30	HIBC	
CCOC(=O)c1ccc(SCC(=O)Nc2ccc(C)c(Cl)c2)c([N+](=O)[O-])c1	1037222	JUZDSGCVXPWVRY-UHFFFAOYSA-N	408.863	4.464	5	30	HIBC	
COc1cc(C(=O)Nc2cc3c(ccc4ccccc43)oc2=O)cc(OC)c1OC	5173878	JWKZXRXCHZUYJB-UHFFFAOYSA-N	405.406	4.224	5	30	HIBC	
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2nc3ccc(Cl)cc3s2)c1	6510609	YWZLZBKCXMSEEQ-UHFFFAOYSA-N	404.256	4.312	5	30	HIBC	
C[C@@H](NCc1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1)C(=O)O	4336034	LHGLISWQNAPAER-SNVBAGLBSA-N	411.277	4.071	5	30	HIBC	
CCNc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2sc3c(c12)CCN(C)C3	20432226	IQFHJPOPKOEFMV-UHFFFAOYSA-N	415.544	4.312	5	30	HIBC	
O=C(c1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1	4307343	PWPWNLZXWDJBLE-UHFFFAOYSA-N	410.861	4.001	5	30	HIBC	
CC(C)S(=O)(=O)c1csc(NC(=O)Nc2cccc([N+](=O)[O-])c2)c1Cl	2150850	GADNKVJBROSOAU-UHFFFAOYSA-N	403.869	4.136	5	30	HIBC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1cccc(N2CCOCC2)c1	4300354	NHTJKFOTJLQSAO-UHFFFAOYSA-N	413.308	4.151	5	30	HIBC	
O=C(O)/C=C/C(=O)Nc1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	8648170	XWYXCTQTRAWGGD-BQYQJAHWSA-N	412.345	4.344	5	30	HIBC	
CC(C)NC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1C(=O)NC(C)C	1044024	IHBJWATXWXFQMM-UHFFFAOYSA-N	401.488	4.022	5	30	HIBC	
CSC1=N/C(=C\c2ccc([N+](=O)[O-])s2)C(=O)N1CCOc1ccc(Cl)cc1	12368148	RHZVQKNTYKQHJS-UVTDQMKNSA-N	423.903	4.291	5	30	HIBC	
Cc1cccc(O)c1C(=O)O[C@H](C)c1cccc2nc3c(C(=O)O)cccc3nc12	4654672	AXHGAUSFRHOIGV-CYBMUJFWSA-N	402.406	4.413	5	30	HIBC	biogenic,in-vitro
Cc1ccc(S(=O)(=O)C(=CNc2ncc(C(F)(F)F)cc2Cl)[N+](=O)[O-])cc1	2265279797	WWTDXSDZIUTDHH-UHFFFAOYSA-N	421.784	4.024	5	30	HIBC	
CCOC(=O)[C@H](C)Oc1ccc(C)c(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1	1042269	QGWDYCIXCQCUKX-LBPRGKRZSA-N	406.822	4.139	5	30	HIBC	
COC(=O)c1cnc(Sc2ccccc2NC(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1	12370028	QYCMAWFSBNIEDZ-UHFFFAOYSA-N	423.450	4.488	5	30	HIBC	
O=C(OCCSCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc(Cl)cc1	3127594	VZJUBPAQRMHOAE-UHFFFAOYSA-N	409.847	4.205	5	30	HIBC	
O=c1cc(-c2cccc([N+](=O)[O-])c2)[nH]c2c(-c3ccccc3)c(C(F)(F)F)nn12	100232442	YBUNDWJSMCGWSM-UHFFFAOYSA-N	400.316	4.284	5	30	HIBC	
C[C@H](NCc1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1)C(=O)O	4336033	LHGLISWQNAPAER-JTQLQIEISA-N	411.277	4.071	5	30	HIBC	
CSc1ccc([N+](=O)[O-])cc1-c1ccn(S(=O)(=O)c2ccc(Cl)cc2)n1	1037744	HRGSQRAAAVGLNA-UHFFFAOYSA-N	409.876	4.071	5	30	HIBC	
Cc1c(C(=O)O[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)oc2ccccc12	3518269	VFPWESUNEOEQFX-NSHDSACASA-N	402.790	4.487	5	30	HIBC	
O=c1c2cc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)ccc2oc2ncccc12	1042514	LOWWSCMNJNQWCJ-UHFFFAOYSA-N	421.261	4.449	5	30	HIBC	
Cn1c(Cn2c3ccccc3c3ccccc32)nnc1Sc1ncccc1[N+](=O)[O-]	8649329	LMCHEDNOWDUDCK-UHFFFAOYSA-N	416.466	4.426	5	30	HIBC	
CCSc1nc2ccc(NCn3nnnc3-c3ccc([N+](=O)[O-])cc3)cc2s1	2021832	LIIMDKKKDSWCAF-UHFFFAOYSA-N	413.488	4.040	5	30	HIBC	
O=C(Nc1ccccc1C(=O)NCCc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])o1	1042567	HTSZRDMSIYPEMI-UHFFFAOYSA-N	413.817	4.066	5	30	HIBC	
Nc1c(C(=O)Nc2ccccc2)c(-c2cccs2)nn1-c1ccc([N+](=O)[O-])cc1	1035536	RKIDHHXPWQCASH-UHFFFAOYSA-N	405.439	4.344	5	30	HIBC	
COc1c(Cl)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(C)cc(C)cc1C	1031366	BQYVBJWIWPBZTK-UHFFFAOYSA-N	421.837	4.153	5	30	HIBC	
O=C(c1ccc(C(F)(F)F)cc1)N1CCS[C@@H]1COc1ccc([N+](=O)[O-])cc1	4323940	ZPXZTANJTFYSNJ-MRXNPFEDSA-N	412.389	4.208	5	30	HIBC	
CCCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3-n3cccc3)CC2)cc1	4307382	LBQMIFZSPZCCBW-UHFFFAOYSA-N	418.497	4.300	5	30	HIBC	
COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc3c(c2)OCCO3)cc1	8636839	IHNBLKRAAAREHT-UHFFFAOYSA-N	422.393	4.419	5	30	HIBC	
CN(C(=S)Nc1ccc([N+](=O)[O-])cc1)[C@@H]1c2c(ccc3ccccc23)OC[C@@H]1CO	33614989	WTSAGNHTKZEFEY-BTYIYWSLSA-N	423.494	4.119	5	30	HIBC	
Cc1nn(S(=O)(=O)c2ccccc2[N+](=O)[O-])c(C)c1Cc1c(F)cccc1Cl	1048841	ZGEJLFNDJJDHGG-UHFFFAOYSA-N	423.853	4.028	5	30	HIBC	
Cc1cccc(O)c1C(=O)O[C@@H](C)c1cccc2nc3c(C(=O)O)cccc3nc12	4214297	AXHGAUSFRHOIGV-ZDUSSCGKSA-N	402.406	4.413	5	30	HIBC	biogenic,in-vitro
O=[N+]([O-])c1ccc(CSc2ncnc3c2nnn3Cc2ccccc2Cl)cc1	4334940	NSYSWONRJPPSCQ-UHFFFAOYSA-N	412.862	4.124	5	30	HIBC