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/C(=O)[N-]C(=O)N(C)C2=O)cc(Cl)c1[O-]	ZINC000015722718	696059248	/nfs/dbraw/zinc/05/92/48/696059248.db2.gz	CHVUYWSICKZJLK-CLTKARDFSA-N	-2	3	310.693	1.146	50	10		DDCAHL
COc1cc(CO)cc2c1C(=O)c1c([O-])cc([O-])cc1C2=O	ZINC000014811261	406877284	/nfs/dbraw/zinc/87/72/84/406877284.db2.gz	XNMZBRJAWRIJII-UHFFFAOYSA-N	-2	3	300.266	1.374	50	10	biogenic,in-vitro	DDCAHL
COc1ccc(S(=O)(=O)[N-]c2ccc([O-])cc2C(C)=O)cn1	ZINC000390834614	354642697	/nfs/dbraw/zinc/64/26/97/354642697.db2.gz	IHLOFABELVAXIM-UHFFFAOYSA-N	-2	3	322.342	1.799	50	10		DDCAHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(O)c(O)c1	ZINC000020123963	182190303	/nfs/dbraw/zinc/19/03/03/182190303.db2.gz	PMPJPTKUDGLYSU-UHFFFAOYSA-N	-2	3	316.317	1.752	50	10		DDCAHL
O=c1c(O)c(-c2cc(O)c([O-])c(O)c2)oc2cc([O-])ccc12	ZINC000004098600	181072454	/nfs/dbraw/zinc/07/24/54/181072454.db2.gz	SOEDEYVDCDYMMH-UHFFFAOYSA-N	-2	3	302.238	1.988	50	10	biogenic,in-vivo	DDCAHL
CC(=O)c1cc([O-])ccc1[N-]S(=O)(=O)C[C@H]1CCCCO1	ZINC000408514095	418806389	/nfs/dbraw/zinc/80/63/89/418806389.db2.gz	VIZNXEYQBHFRPM-GFCCVEGCSA-N	-2	3	313.375	1.906	50	10		DDCAHL
COc1cc(C=C2SC(=S)[N-]C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000013476727	294910459	/nfs/dbraw/zinc/91/04/59/294910459.db2.gz	OFNYZMRIPRDMHD-XBXARRHUSA-N	-2	3	312.328	1.798	50	10		DDCAHL
O=C([O-])[C@H]1CS[C@H](c2cc(Br)ccc2[O-])N1	ZINC000003671762	257267464	/nfs/dbraw/zinc/26/74/64/257267464.db2.gz	YWRRCPQGGUVNQC-VXNVDRBHSA-N	-2	3	304.165	1.943	50	10		DDCAHL
O=C([O-])[C@@H]1CS[C@@H](c2cc(Br)ccc2[O-])N1	ZINC000000040042	406614217	/nfs/dbraw/zinc/61/42/17/406614217.db2.gz	YWRRCPQGGUVNQC-CBAPKCEASA-N	-2	3	304.165	1.943	50	10		DDCAHL
Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1nn[n-]n1	ZINC000100501393	407307996	/nfs/dbraw/zinc/30/79/96/407307996.db2.gz	YUTHPEZRLPCWGF-POHAHGRESA-N	-2	3	303.713	1.572	50	10		DDCAHL
Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1nn[n-]n1	ZINC000100922785	407308913	/nfs/dbraw/zinc/30/89/13/407308913.db2.gz	AWWHPGGQVUYBMK-POHAHGRESA-N	-2	3	303.713	1.572	50	10		DDCAHL
O=C1[N-]C(=O)C(=Cc2ccc([O-])c(Br)c2)C(=O)N1	ZINC000017729817	182085416	/nfs/dbraw/zinc/08/54/16/182085416.db2.gz	FUDIVMCRZJINQR-UHFFFAOYSA-N	-2	3	311.091	1.744	50	10		DDCAHL
O=C1C=C([O-])C([O-])=C2OC(c3ccc(O)cc3)C(=O)C(O)=C12	ZINC000006536276	304815603	/nfs/dbraw/zinc/81/56/03/304815603.db2.gz	ZDOTZEDNGNPOEW-UHFFFAOYSA-N	-2	3	302.238	1.988	50	10	biogenic,in-vivo	DDCAHL
COc1cc(C=C2SC(=S)[N-]C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000012418407	294910439	/nfs/dbraw/zinc/91/04/39/294910439.db2.gz	OFNYZMRIPRDMHD-YWEYNIOJSA-N	-2	3	312.328	1.798	50	10		DDCAHL
O=C1C=C([O-])C=C2OC(c3ccc(O)c([O-])c3O)C(=O)C(O)=C12	ZINC000014436449	406876050	/nfs/dbraw/zinc/87/60/50/406876050.db2.gz	BOVVYLTXCXNLBL-UHFFFAOYSA-N	-2	3	318.237	1.694	50	10	in-vitro	DDCAHL
COc1c([O-])ccc(C=C2SC(=S)[N-]C2=O)c1[N+](=O)[O-]	ZINC000005607099	181263077	/nfs/dbraw/zinc/26/30/77/181263077.db2.gz	KYMWKFUCOOTOPD-QPJJXVBHSA-N	-2	3	312.328	1.798	50	10		DDCAHL
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(O)cc2)ccc1O	ZINC000000036396	406615981	/nfs/dbraw/zinc/61/59/81/406615981.db2.gz	DKRQPYOOBYXQGP-UHFFFAOYSA-N	-2	3	309.299	1.597	50	10		DDCAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)cc1	ZINC000000073699	406617809	/nfs/dbraw/zinc/61/78/09/406617809.db2.gz	MQKVIVPTKIHIAY-UHFFFAOYSA-N	-2	3	323.326	1.900	50	10		DDCAHL
O=C1c2ccccc2C(=O)c2c([O-])c(O)c(S(=O)(=O)[O-])cc21	ZINC000003875857	406720994	/nfs/dbraw/zinc/72/09/94/406720994.db2.gz	JKYKXTRKURYNGW-UHFFFAOYSA-N	-2	3	320.278	1.120	50	10	in-vitro	DDCAHL
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Cl)c1[O-]	ZINC000006498026	181346324	/nfs/dbraw/zinc/34/63/24/181346324.db2.gz	VRJBSZMEZYPXLR-UHFFFAOYSA-N	-2	3	310.693	1.194	50	10		DDCAHL
CC(=O)c1cc([O-])ccc1[N-]S(=O)(=O)C[C@@H]1CCCCO1	ZINC000408514096	418806261	/nfs/dbraw/zinc/80/62/61/418806261.db2.gz	VIZNXEYQBHFRPM-LBPRGKRZSA-N	-2	3	313.375	1.906	50	10		DDCAHL
O=C([O-])[C@@H]1CS[C@H](c2cc(Br)ccc2[O-])N1	ZINC000000040043	406614562	/nfs/dbraw/zinc/61/45/62/406614562.db2.gz	YWRRCPQGGUVNQC-IONNQARKSA-N	-2	3	304.165	1.943	50	10		DDCAHL
CC(C=C1SC(=S)[N-]C1=O)=C1SC(=S)[N-]C1=O	ZINC000011690631	406829619	/nfs/dbraw/zinc/82/96/19/406829619.db2.gz	HEPBZCBUVKBSJE-JVLMNHKTSA-N	-2	3	302.427	1.440	50	10		DDCAHL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(C)C2=O)cc(Cl)c1[O-]	ZINC000015010457	406878538	/nfs/dbraw/zinc/87/85/38/406878538.db2.gz	PRXCCJQIGTZSRJ-XBXARRHUSA-N	-2	3	324.720	1.536	50	10		DDCAHL
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=C[O-]	ZINC000101123234	407308754	/nfs/dbraw/zinc/30/87/54/407308754.db2.gz	VFHALGNWFDGIHT-YVMONPNESA-N	-2	3	311.091	1.474	50	10		DDCAHL
O=C([O-])[C@H]1CS[C@@H](c2cc(Br)ccc2[O-])N1	ZINC000000040040	406615863	/nfs/dbraw/zinc/61/58/63/406615863.db2.gz	YWRRCPQGGUVNQC-APPZFPTMSA-N	-2	3	304.165	1.943	50	10		DDCAHL
CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(C)C2=O)cc(Cl)c1[O-]	ZINC000000446988	696005157	/nfs/dbraw/zinc/00/51/57/696005157.db2.gz	PRXCCJQIGTZSRJ-YWEYNIOJSA-N	-2	3	324.720	1.536	50	10		DDCAHL