smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(I)c1[O-]	ZINC000008399603	553001567	/nfs/dbraw/zinc/00/15/67/553001567.db2.gz	CMKODVTWKNHYQB-AGYYIJPOSA-N	-2	3	510.309	3.937	50	30		KHEAHL
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cc(OC)c([O-])c([N+](=O)[O-])c2)cc1OC	ZINC000012349522	553358887	/nfs/dbraw/zinc/35/88/87/553358887.db2.gz	SWHRIKIQGCKPFN-YUNKPMOVSA-N	-2	3	508.487	3.713	50	30		KHEAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc([N-]N=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)c([N+](=O)[O-])c1	ZINC000012659927	553411739	/nfs/dbraw/zinc/41/17/39/553411739.db2.gz	WCWFHJIRWIGONC-UHFFFAOYSA-N	-2	3	512.460	3.730	50	30		KHEAHL
COc1ccc([N-]S(=O)(=O)c2ccc([N-]N=C3C(=O)Nc4ccc([N+](=O)[O-])cc43)c([N+](=O)[O-])c2)cc1	ZINC000015910700	553540911	/nfs/dbraw/zinc/54/09/11/553540911.db2.gz	HUNLYYVYSHSVKC-UHFFFAOYSA-N	-2	3	512.460	3.730	50	30		KHEAHL
NC(=S)NN=C1c2cc(S(=O)(=O)[N-]c3ccccc3)ccc2-c2ccc(S(=O)(=O)[N-]c3ccccc3)cc21	ZINC000097986531	554024915	/nfs/dbraw/zinc/02/49/15/554024915.db2.gz	MMIHGYJQXUCTAC-UHFFFAOYSA-N	-2	3	563.686	3.854	50	30		KHEAHL
O=C(CSc1nnc(NN=Cc2cc(Br)c([O-])c(Br)c2)[n-]1)Nc1nccs1	ZINC000098045974	554135049	/nfs/dbraw/zinc/13/50/49/554135049.db2.gz	SJRKSLCFBXEGIN-BLLMUTORSA-N	-2	3	533.231	3.669	50	30		KHEAHL
Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNNC(N)=S)C(=O)C(=O)C3C(C)C)C(=CNNC(N)=S)C(=O)C(=O)C2C(C)C	ZINC000150478338	571511457	/nfs/dbraw/zinc/51/14/57/571511457.db2.gz	CKQIZCVFSXMOME-XFQWXJFMSA-N	-2	3	664.810	3.755	50	30		KHEAHL
COc1cc(/C=C2/SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(I)c1[O-]	ZINC000252596782	572267042	/nfs/dbraw/zinc/26/70/42/572267042.db2.gz	CMKODVTWKNHYQB-BWBJDPRYSA-N	-2	3	510.309	3.937	50	30		KHEAHL
COc1cc(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(I)c1[O-]	ZINC000252596784	572267054	/nfs/dbraw/zinc/26/70/54/572267054.db2.gz	CMKODVTWKNHYQB-GCILHISBSA-N	-2	3	510.309	3.937	50	30		KHEAHL
[NH2+]=C(N=Cc1cc(Br)ccc1[O-])NCCC[C@H](N=Cc1cc(Br)ccc1[O-])C(=O)[O-]	ZINC000261493326	572112441	/nfs/dbraw/zinc/11/24/41/572112441.db2.gz	SFNWETTUQWYWEH-FQOOEPCBSA-N	-2	3	540.212	3.919	50	30		KHEAHL
[NH2+]=C(N=Cc1cc(Br)ccc1[O-])NCCC[C@@H](N=Cc1cc(Br)ccc1[O-])C(=O)[O-]	ZINC000261493327	572112414	/nfs/dbraw/zinc/11/24/14/572112414.db2.gz	SFNWETTUQWYWEH-IMWNOLCZSA-N	-2	3	540.212	3.919	50	30		KHEAHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(C(C)=Nc3cc(-c4nnn(C(C)C)n4)ccc3[O-])C1=O)O2	ZINC000822288999	1066510782	/nfs/dbraw/zinc/51/07/82/1066510782.db2.gz	JDDMLDADIRUZLQ-JVELKTRGSA-N	-2	3	545.552	3.621	50	30		KHEAHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(C(C)=Nc3c([O-])ccc4c(C)cc(=O)oc43)C1=O)O2	ZINC000828407458	1066536948	/nfs/dbraw/zinc/53/69/48/1066536948.db2.gz	SRSYQGWLHYNGKA-QECBTRFCSA-N	-2	3	517.490	3.801	50	30		KHEAHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3ccc4nc(CCCC(=O)[O-])[nH]c4c3)C1=O)O2	ZINC000828512129	1066536887	/nfs/dbraw/zinc/53/68/87/1066536887.db2.gz	FGBHYSPWSBWXCP-IODSTIJBSA-N	-2	3	545.548	3.964	50	30		KHEAHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3ccc4nc(CCC(=O)[O-])[nH]c4c3)C1=O)O2	ZINC000828514278	1066536981	/nfs/dbraw/zinc/53/69/81/1066536981.db2.gz	YZBARSLCCJRCQC-ODVIPSCOSA-N	-2	3	531.521	3.574	50	30		KHEAHL