smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(OC)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2)c1	ZINC000014399024	553515295	/nfs/dbraw/zinc/51/52/95/553515295.db2.gz	QQSDAOJIEBWMRT-UHFFFAOYSA-N	-2	0	507.546	3.522	40	5		KHBBRL
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)Nc1ccc(Br)c(Cl)c1	ZINC000100378125	554361233	/nfs/dbraw/zinc/36/12/33/554361233.db2.gz	DTLTYBYPUSEETN-XVNBXDOJSA-N	-2	0	551.737	3.996	40	5		KHBBRL
O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Sc1nnc(Sc2c(C(=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])s1	ZINC000100961293	554542466	/nfs/dbraw/zinc/54/24/66/554542466.db2.gz	LBOAKJTVSQKNTD-UHFFFAOYSA-N	-2	0	570.455	3.870	40	5		KHBBRL
O=C([O-])c1cc(NC(=O)c2cc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3c2[O-])cc(C(=O)[O-])c1	ZINC000100988516	554549145	/nfs/dbraw/zinc/54/91/45/554549145.db2.gz	VEXUSJIHVKTCSE-UHFFFAOYSA-N	-3	0	536.474	3.935	40	5		KHBBRL
COC(=O)c1ccc(Oc2cc(CC(=O)[O-])cc(CC(=O)[O-])c2)c(NC(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)c1	ZINC000103651918	555461053	/nfs/dbraw/zinc/46/10/53/555461053.db2.gz	FASVKLBSTRJFCS-UHFFFAOYSA-N	-2	0	550.476	3.639	40	5		KHBBRL
O=c1[nH]c2c(Br)c(Br)c3[nH]c(=O)c(Br)c([O-])c3c2c([O-])c1Br	ZINC000104576593	571381592	/nfs/dbraw/zinc/38/15/92/571381592.db2.gz	SUHHXMLCGHZIST-UHFFFAOYSA-N	-2	0	559.790	3.831	40	5		KHBBRL
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCNC(=O)c1ccc(-c2c3ccc([O-])cc3oc3cc(=O)ccc2-3)c(C(=O)[O-])c1	ZINC000307761620	572145606	/nfs/dbraw/zinc/14/56/06/572145606.db2.gz	RCWINRSZXSZSDZ-VBQVRTRESA-N	-2	0	732.812	3.574	40	5		KHBBRL
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)Nc1ccccc1Br	ZINC000408602065	572273154	/nfs/dbraw/zinc/27/31/54/572273154.db2.gz	ACDCQQTYXKNIKB-VQHVLOKHSA-N	-2	0	517.292	3.755	40	5		KHBBRL
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)Nc1ccc([N+](=O)[O-])cc1C	ZINC000408602321	572273273	/nfs/dbraw/zinc/27/32/73/572273273.db2.gz	BRCHYHJYLHVBLI-WEVVVXLNSA-N	-2	0	511.447	3.599	40	5		KHBBRL
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl	ZINC000408603824	572273791	/nfs/dbraw/zinc/27/37/91/572273791.db2.gz	HJDZUKDAZDSTCX-WEVVVXLNSA-N	-2	0	642.412	3.870	40	5		KHBBRL
COc1ccc(NC(=O)COc2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[n-]3)cc2OC)cc1Cl	ZINC000408605571	572274485	/nfs/dbraw/zinc/27/44/85/572274485.db2.gz	MEJFNUJZHQHKEF-XBXARRHUSA-N	-2	0	502.867	3.655	40	5		KHBBRL
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)NC12CC3CC(CC(C3)C1)C2	ZINC000408607616	572275194	/nfs/dbraw/zinc/27/51/94/572275194.db2.gz	TZWYHWNRNBAXEM-GQCTYLIASA-N	-2	0	510.547	3.829	40	5		KHBBRL
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)Nc1ccccc1OC(F)F	ZINC000408607630	572275332	/nfs/dbraw/zinc/27/53/32/572275332.db2.gz	UCPKHSFQTUINNR-CSKARUKUSA-N	-2	0	518.429	3.984	40	5		KHBBRL
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)Nc1ccc(F)c(F)c1F	ZINC000408607805	572275298	/nfs/dbraw/zinc/27/52/98/572275298.db2.gz	UYLPEOVKRFCCBB-XBXARRHUSA-N	-2	0	506.393	3.800	40	5		KHBBRL
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)Nc1ccc(I)cc1	ZINC000408608891	572275598	/nfs/dbraw/zinc/27/55/98/572275598.db2.gz	XHTQRUOVPMHEES-ONNFQVAWSA-N	-2	0	578.319	3.987	40	5		KHBBRL
COc1cc(OC)cc(-c2nc(SC(=Cc3cc(I)c([O-])c([N+](=O)[O-])c3)C(=O)[O-])n[nH]2)c1	ZINC000408631138	572287139	/nfs/dbraw/zinc/28/71/39/572287139.db2.gz	CHWXUKLUORLCIL-WCSRMQSCSA-N	-2	0	570.321	3.925	40	5		KHBBRL
CCn1c(S/C(=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1	ZINC000408633470	572290215	/nfs/dbraw/zinc/29/02/15/572290215.db2.gz	NFFUYPDBMKXOBT-IUXPMGMMSA-N	-2	0	517.476	3.722	40	5		KHBBRL
COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1	ZINC000409096920	1066263102	/nfs/dbraw/zinc/26/31/02/1066263102.db2.gz	FHNARYBZMMZKMN-UHFFFAOYSA-N	-2	0	648.119	3.961	40	5		KHBBRL
COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1	ZINC000409099565	1066722779	/nfs/dbraw/zinc/72/27/79/1066722779.db2.gz	OKFXXMNUNQYOGJ-UHFFFAOYSA-N	-2	0	648.119	3.961	40	5		KHBBRL