smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(Cl)cc1/N=C/c1cc(C)n(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1C	ZINC000059303444	557822221	/nfs/dbraw/zinc/82/22/21/557822221.db2.gz	GTIQUQOQHVBAOG-BHGWPJFGSA-N	-2	0	426.856	4.903	40	30		IJEBRL
CN1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000408797929	556857560	/nfs/dbraw/zinc/85/75/60/556857560.db2.gz	UJKXDCVKBXPKMD-OBVMKBCJSA-N	-2	0	448.456	4.577	40	30		IJEBRL
CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)cc(Cl)c1O	ZINC000035656788	569262015	/nfs/dbraw/zinc/26/20/15/569262015.db2.gz	SQICJPAFCXRWTR-HLNFITAXSA-N	-2	0	446.912	4.766	40	30		IJEBRL
Cc1cc(/C=N/c2c(Br)cc([O-])cc2Br)c([O-])c([N+](=O)[O-])c1	ZINC000038162489	557223421	/nfs/dbraw/zinc/22/34/21/557223421.db2.gz	JFLRHZXRRMZZHL-UBKPWBPPSA-N	-2	0	430.052	4.590	40	30		IJEBRL
Cc1cc(/C=N\c2cc(C)c(C)c([N+](=O)[O-])c2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408849967	556870719	/nfs/dbraw/zinc/87/07/19/556870719.db2.gz	BVFNYFVFGYLVFY-MYKKPKGFSA-N	-2	0	435.436	4.766	40	30		IJEBRL
Cc1cc(/C=N\c2ccc(O)c(C(=O)[O-])c2)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2	ZINC000409384310	557092193	/nfs/dbraw/zinc/09/21/93/557092193.db2.gz	ASPJRDNUCNFTNZ-MYKKPKGFSA-N	-2	0	438.505	4.887	40	30		IJEBRL
COc1cc(/C=N/c2cc(C(=O)[O-])ccc2Cl)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000409384783	557092067	/nfs/dbraw/zinc/09/20/67/557092067.db2.gz	DDXPCPSTPGITGC-AUEPDCJTSA-N	-2	0	429.812	4.668	40	30		IJEBRL
Cc1cc(/C=N/c2cc(Br)c([O-])c(Br)c2)c([O-])c([N+](=O)[O-])c1	ZINC000038182152	557224290	/nfs/dbraw/zinc/22/42/90/557224290.db2.gz	IRWDFFMHBTWJFZ-UBKPWBPPSA-N	-2	0	430.052	4.590	40	30		IJEBRL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1N=Nc1cccc(-c2cccc(C(=O)[O-])c2)c1O	ZINC000299848778	569284276	/nfs/dbraw/zinc/28/42/76/569284276.db2.gz	XDXWLKQMMKQXPV-UHFFFAOYSA-N	-2	0	442.475	4.565	40	30		IJEBRL
Cc1cc([N+](=O)[O-])cc(/C=N/c2cc(Br)c([O-])c(Br)c2)c1[O-]	ZINC000038182146	557206288	/nfs/dbraw/zinc/20/62/88/557206288.db2.gz	KMNVNAAISMJJSZ-UBKPWBPPSA-N	-2	0	430.052	4.590	40	30		IJEBRL
Cc1cc([N+](=O)[O-])cc(/C=N/c2c(Br)cc([O-])cc2Br)c1[O-]	ZINC000038162485	557223127	/nfs/dbraw/zinc/22/31/27/557223127.db2.gz	RHGUAENAPOUXOS-UBKPWBPPSA-N	-2	0	430.052	4.590	40	30		IJEBRL
O=C1C(=O)C(C(c2ccccc2)C2=C([O-])c3ccccc3C(=O)C2=O)=C([O-])c2ccccc21	ZINC000001598063	555705287	/nfs/dbraw/zinc/70/52/87/555705287.db2.gz	XWWLEUCIKOWDIV-UHFFFAOYSA-N	-2	0	436.419	4.553	40	30		IJEBRL
Cc1c(/N=C2\S/C(=C\c3cc(Cl)c([O-])c(Cl)c3)C(=O)N2C)cccc1C(=O)[O-]	ZINC000408936196	556895649	/nfs/dbraw/zinc/89/56/49/556895649.db2.gz	OQMPXCQPUBQNAW-FYTCVGLNSA-N	-2	0	437.304	4.939	40	30		IJEBRL
COc1cc(/C=N\c2ccc(Cl)c(C(=O)[O-])c2)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000409384809	557092167	/nfs/dbraw/zinc/09/21/67/557092167.db2.gz	DLZLBORDTKVZCK-RMORIDSASA-N	-2	0	429.812	4.668	40	30		IJEBRL
Cc1cc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408847623	556869477	/nfs/dbraw/zinc/86/94/77/556869477.db2.gz	NTQMJFHFKBWLPZ-AUEPDCJTSA-N	-2	0	441.827	4.803	40	30		IJEBRL
C=CCc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(OCC)c1OCc1ccccc1	ZINC000409332776	557065769	/nfs/dbraw/zinc/06/57/69/557065769.db2.gz	RTGWXEZFPPCTAK-VAWYXSNFSA-N	-2	0	449.463	4.673	40	30		IJEBRL
O=S(=O)([N-]c1nccs1)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1	ZINC000100508640	557262994	/nfs/dbraw/zinc/26/29/94/557262994.db2.gz	MHKFCMOEBOSBMX-AWQFTUOYSA-N	-2	0	428.322	4.707	40	30		IJEBRL
Cc1cc(/C=N\c2ccc(Cl)c(C(=O)[O-])c2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408844893	556868604	/nfs/dbraw/zinc/86/86/04/556868604.db2.gz	DKCOZTXHTPDTTH-VROXFSQNSA-N	-3	0	440.839	4.593	40	30		IJEBRL
Cc1cc(/C=N/c2cc(C(=O)[O-])ccc2Cl)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059302566	557822163	/nfs/dbraw/zinc/82/21/63/557822163.db2.gz	LUCIGEKMAFQMSW-YSURURNPSA-N	-3	0	440.839	4.593	40	30		IJEBRL
COc1ccc(/N=C/c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)cc1Cl	ZINC000408849279	556870345	/nfs/dbraw/zinc/87/03/45/556870345.db2.gz	VVPUXSKTMYHFAF-BHGWPJFGSA-N	-2	0	426.856	4.903	40	30		IJEBRL
Cc1cc(/C=N/c2ccc(C(=O)[O-])c(Cl)c2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059247984	557818960	/nfs/dbraw/zinc/81/89/60/557818960.db2.gz	BHGAMNFAXWSRBS-YSURURNPSA-N	-3	0	440.839	4.593	40	30		IJEBRL