smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@H]([C@H](C)O)[C@@H](O)[C@H]3O)c21	585138825	XCWHINLKQMCRON-DDWDLLSFSA-N	494.496	3.008	5	30	JGBC	
O=C(Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)c1)c1ccc([N+](=O)[O-])cc1	199904478	ANHWTEDMYZGRRA-UHFFFAOYSA-N	486.418	3.254	5	30	JGBC	
COC(=O)c1c(OC)ccc(NC(=O)NC(=O)c2c(OC)c(Cl)cc([N+](=O)[O-])c2OC)c1OC	2163226	WGACFHLXRITNDU-UHFFFAOYSA-N	497.844	3.031	5	30	JGBC	
Cc1c([N+](=O)[O-])cc(S(=O)(=O)N2CCS[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-]	100283330	QWXKWUJIXXSCQR-MRXNPFEDSA-N	454.442	3.156	5	30	JGBC	
Cc1nn(Cc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)c(C)c1[N+](=O)[O-]	1038229	IRRFUUPSVQNZKC-UHFFFAOYSA-N	469.449	3.335	5	30	JGBC	
Cc1ccc(S(=O)(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1[N+](=O)[O-]	19683850	PDHGPIDGQGGCNV-UHFFFAOYSA-N	464.853	3.481	5	30	JGBC	
O=c1c2cc(S(=O)(=O)N3CCCCC3)ccc2oc2ccc(S(=O)(=O)N3CCCCC3)cc12	1616057378	HKYXEPRHLFZONL-UHFFFAOYSA-N	490.603	3.295	5	30	JGBC	
O=C(O[C@@H]1[C@@H](O)[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H]2COC3(CCCCC3)O[C@H]21)c1ccccc1	22064565	RVVIQVXUQHZOPI-YWCCWUOUSA-N	485.489	3.361	5	30	JGBC	
Cn1c(=O)c2c3nc4cc(Cl)c(Cl)cc4cc3c(=O)n(-c3ccccc3)c2n(C)c1=O	1036990	QCJAADQAJJJPFT-UHFFFAOYSA-N	453.285	3.396	5	30	JGBC	
Cn1c(=O)c2c3nc4cc(Cl)cc(Cl)c4cc3c(=O)n(-c3ccccc3)c2n(C)c1=O	1044359	GJMKPKSYMCVMSP-UHFFFAOYSA-N	453.285	3.396	5	30	JGBC	
O=C(NC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccc([N+](=O)[O-])cc1	8626607	JULSMUBUYAEHFB-UHFFFAOYSA-N	467.360	3.194	5	30	JGBC	
C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@H]([C@H](C)O)[C@H](O)[C@@H]3O)c21	109562500	XCWHINLKQMCRON-BRPMSRHDSA-N	494.496	3.008	5	30	JGBC	
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1	20223975	FQWOPYSOTJVUJP-UHFFFAOYSA-N	450.826	3.173	5	30	JGBC	
C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@H]([C@H](C)O)[C@H](O)[C@H]3O)c21	49627036	XCWHINLKQMCRON-JKKZOLLESA-N	494.496	3.008	5	30	JGBC	
O=[N+]([O-])c1ccc(S(=O)(=O)c2ccccc2)cc1OS(=O)(=O)c1ccc(F)cc1F	3118316	BGZGATKBGFUYMG-UHFFFAOYSA-N	455.416	3.474	5	30	JGBC	
O=C(O[C@@H]1[C@H](O)[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H]2COC3(CCCCC3)O[C@H]21)c1ccccc1	44021665	RVVIQVXUQHZOPI-AQKHVRLOSA-N	485.489	3.361	5	30	JGBC	in-vitro
O=C(O[C@@H]1[C@@H](O)[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H]2COC3(CCCCC3)O[C@H]21)c1ccccc1	22064573	RVVIQVXUQHZOPI-DXHZJSNDSA-N	485.489	3.361	5	30	JGBC	
COc1cc2c(=O)n(C)c(=O)c3ccc4c5c(OC)cc6c(=O)n(C)c(=O)c7ccc(c1c4c32)c5c76	38530146	KVEGEIOBFKORNA-UHFFFAOYSA-N	478.460	3.054	5	30	JGBC	
C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@H]([C@H](C)O)[C@@H](O)[C@@H]3O)c21	585138826	XCWHINLKQMCRON-RUIDSGORSA-N	494.496	3.008	5	30	JGBC	
O=C(O[C@@H]1[C@H](O)[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H]2COC3(CCCCC3)O[C@H]21)c1ccccc1	44021662	RVVIQVXUQHZOPI-XIFQGDJWSA-N	485.489	3.361	5	30	JGBC	
O=C(O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2[nH]c3ccccc3c(=O)c2c1	25782475	RRIUUFLEJTTZFW-QFIPXVFZSA-N	457.486	3.212	5	30	JGBC	
O=C(CSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1)Nc1ccc2c(c1)OCO2	8822908	JUKNKNHUEGPNAB-UHFFFAOYSA-N	459.465	3.158	5	30	JGBC	
COc1ccc(C(=O)CSc2nnc3n2CCCN3C(=O)c2cccc([N+](=O)[O-])c2)cc1	1036103	MJRGUUFOEYHTSY-UHFFFAOYSA-N	453.480	3.220	5	30	JGBC	
Cn1c(=O)c2cc3cc([N+](=O)[O-])ccc3nc2c2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c21	1044067	SPBAFKYPVKCINH-UHFFFAOYSA-N	491.463	3.450	5	30	JGBC	
COc1cccc(OC)c1NC(=O)NC(=O)c1c(OC)c(Br)cc([N+](=O)[O-])c1OC	1031341	XRGHFTHGGZFGHH-UHFFFAOYSA-N	484.259	3.354	5	30	JGBC	
Cc1c([N+](=O)[O-])cc(S(=O)(=O)N2CCS[C@H]2c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-]	100283332	QWXKWUJIXXSCQR-INIZCTEOSA-N	454.442	3.156	5	30	JGBC	
O=S(=O)(O)C1(S(=O)(=O)Oc2ccc3c(ccc4ccccc43)n2)Oc2ccccc2O1	223702288	HGJBJPOESABWLK-UHFFFAOYSA-N	459.457	3.067	5	30	JGBC