smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])[C@H]1CS[C@H](c2cc(Cl)cc(Cl)c2[O-])N1	ZINC000000087621	361126215	/nfs/dbraw/zinc/12/62/15/361126215.db2.gz	ARUVJGDFRGFHKM-VXNVDRBHSA-N	-2	0	294.159	2.487	50	10		CECARL
O=C([O-])C(=S)C[C@H]1CCC[C@H](CC(=S)C(=O)[O-])C1	ZINC000068563788	362942628	/nfs/dbraw/zinc/94/26/28/362942628.db2.gz	BQVMJKMMOYKPCI-YUMQZZPRSA-N	-2	0	288.390	2.482	50	10		CECARL
N=Nc1c([O-])cc(S(=O)(=O)[O-])c2ccccc21	ZINC000003861625	303232850	/nfs/dbraw/zinc/23/28/50/303232850.db2.gz	ZMQUJOAYCWMNSD-UHFFFAOYSA-N	-2	0	252.251	2.455	50	10		CECARL
COc1cc([O-])c(C(=O)c2cccc(O)c2[O-])c(OC)c1	ZINC000014639665	361459289	/nfs/dbraw/zinc/45/92/89/361459289.db2.gz	IYKKVJSOAPKTPD-UHFFFAOYSA-N	-2	0	290.271	2.052	50	10		CECARL
Cc1cc(C=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000004083184	301266338	/nfs/dbraw/zinc/26/63/38/301266338.db2.gz	NERVHJAUYJSQQN-UHFFFAOYSA-N	-2	0	287.271	2.303	50	10		CECARL
O=C([O-])CCC(=O)Nc1sc2c(c1C(=O)[O-])CCCC2	ZINC000004175823	169941019	/nfs/dbraw/zinc/94/10/19/169941019.db2.gz	PLSOEOSAUVHFPC-UHFFFAOYSA-N	-2	0	297.332	2.128	50	10		CECARL
O=C([O-])[C@H]1CS[C@@H](c2cc(Cl)cc(Cl)c2[O-])N1	ZINC000000087617	361126122	/nfs/dbraw/zinc/12/61/22/361126122.db2.gz	ARUVJGDFRGFHKM-APPZFPTMSA-N	-2	0	294.159	2.487	50	10		CECARL
COc1cc(O)c2c(c1)oc1ccc(O)c(O)c1c2=O	ZINC000005998778	361335204	/nfs/dbraw/zinc/33/52/04/361335204.db2.gz	BDBVOZGRVBXANN-UHFFFAOYSA-N	-2	0	274.228	2.072	50	10	biogenic,in-vitro	CECARL
O=C([O-])CCc1ccc(-c2cccs2)n1CC(=O)[O-]	ZINC000000094783	304064066	/nfs/dbraw/zinc/06/40/66/304064066.db2.gz	IHFUSXYHVGXRLX-UHFFFAOYSA-N	-2	0	279.317	2.318	50	10		CECARL
O=C([O-])CCc1ccc(-c2ccccc2)n1CC(=O)[O-]	ZINC000000094772	361127851	/nfs/dbraw/zinc/12/78/51/361127851.db2.gz	LXPFFYQTJXBQJX-UHFFFAOYSA-N	-2	0	273.288	2.257	50	10		CECARL
O=C([O-])C(=S)C[C@@H]1CCC[C@H](CC(=S)C(=O)[O-])C1	ZINC000068563782	362942975	/nfs/dbraw/zinc/94/29/75/362942975.db2.gz	BQVMJKMMOYKPCI-OCAPTIKFSA-N	-2	0	288.390	2.482	50	10		CECARL
Cc1ccc(C)n1-c1ccc(C(=O)[O-])c(C(=O)[O-])c1	ZINC000000266946	301564183	/nfs/dbraw/zinc/56/41/83/301564183.db2.gz	UQFYRZIMRBEYDD-UHFFFAOYSA-N	-2	0	259.261	2.491	50	10		CECARL
N=Nc1ccc2c(cccc2S(=O)(=O)[O-])c1[O-]	ZINC000004577648	361322009	/nfs/dbraw/zinc/32/20/09/361322009.db2.gz	FZAZAZQEBMTTNU-UHFFFAOYSA-N	-2	0	252.251	2.455	50	10		CECARL
O=C([O-])[C@@H]1CS[C@H](c2cc(Cl)cc(Cl)c2[O-])N1	ZINC000000087628	361126060	/nfs/dbraw/zinc/12/60/60/361126060.db2.gz	ARUVJGDFRGFHKM-IONNQARKSA-N	-2	0	294.159	2.487	50	10		CECARL
O=C([O-])[C@@H]1CS[C@@H](c2cc(Cl)cc(Cl)c2[O-])N1	ZINC000000087624	304137736	/nfs/dbraw/zinc/13/77/36/304137736.db2.gz	ARUVJGDFRGFHKM-CBAPKCEASA-N	-2	0	294.159	2.487	50	10		CECARL
Cc1[n-]n2c(nc(C)c(Cc3ccccc3)c2=O)c1C(=O)[O-]	ZINC000103795330	364668694	/nfs/dbraw/zinc/66/86/94/364668694.db2.gz	DCPFWQVIBPRJEV-UHFFFAOYSA-N	-2	0	297.314	2.341	50	10		CECARL
Cc1ccc(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000000244517	169585680	/nfs/dbraw/zinc/58/56/80/169585680.db2.gz	CHAZFPQECCPFQK-UHFFFAOYSA-N	-2	0	259.261	2.491	50	10		CECARL
O=C([O-])C(=S)C[C@@H]1CCC[C@@H](CC(=S)C(=O)[O-])C1	ZINC000068563783	175810775	/nfs/dbraw/zinc/81/07/75/175810775.db2.gz	BQVMJKMMOYKPCI-HTQZYQBOSA-N	-2	0	288.390	2.482	50	10		CECARL
O=C([O-])CCc1ccc(-c2ccc(F)cc2)n1CC(=O)[O-]	ZINC000000094777	361128156	/nfs/dbraw/zinc/12/81/56/361128156.db2.gz	HSGWFJNNFBQUEX-UHFFFAOYSA-N	-2	0	291.278	2.396	50	10		CECARL
Nc1ccc(Oc2ccc(C(=O)[O-])c(C(=O)[O-])c2)cc1	ZINC000005003136	170053950	/nfs/dbraw/zinc/05/39/50/170053950.db2.gz	SPKIJGYKSMWXRB-UHFFFAOYSA-N	-2	0	273.244	2.458	50	10		CECARL