smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(C(=O)c2ccccc2N[C@H](C)C(=O)[O-])cc1	ZINC000053084129	523782053	/nfs/dbraw/zinc/78/20/53/523782053.db2.gz	MIHIRDIMBRBBMV-LLVKDONJSA-N	-1	0	299.326	2.811	1	10		CFCFRM
O=C([O-])c1ccccc1C=C1SC(=O)NC1=S	ZINC000095552321	185008205	/nfs/dbraw/zinc/00/82/05/185008205.db2.gz	MTSFYNDTJVHSSQ-YVMONPNESA-N	-1	0	265.315	2.510	1	10		CFCFRM
Cc1ccc(C=O)c2c(O)c(O)c(C(C)(C)O)cc12	ZINC000015151074	560228980	/nfs/dbraw/zinc/22/89/80/560228980.db2.gz	KBVALMFOLUGDBB-UHFFFAOYSA-N	-1	0	260.289	2.599	1	10	biogenic,in-vitro	CFCFRM
O=C([O-])c1ccc(C=C2SC(=O)NC2=S)cc1	ZINC000095553778	185008056	/nfs/dbraw/zinc/00/80/56/185008056.db2.gz	QYCZDJALECNZGD-YVMONPNESA-N	-1	0	265.315	2.510	1	10		CFCFRM
COc1ccc(N[C@H](C)C(=O)[O-])c(C(=O)c2ccccc2)c1	ZINC000052957227	524707639	/nfs/dbraw/zinc/70/76/39/524707639.db2.gz	PSBLQEGOUJASLK-LLVKDONJSA-N	-1	0	299.326	2.811	1	10		CFCFRM
CC1(C)CC[C@@H](O)[C@]2(C)c3ccc(O)c(O)c3C(=O)C[C@@H]12	ZINC000034063766	560087682	/nfs/dbraw/zinc/08/76/82/560087682.db2.gz	KJZGTFDEYKYJQJ-OGHNNQOOSA-N	-1	0	290.359	2.739	1	10	biogenic,in-vitro	CFCFRM
CC1=NC(=NNc2ccc(S(=O)(=O)[O-])cc2)C(=O)C=C1	ZINC000005553120	170112418	/nfs/dbraw/zinc/11/24/18/170112418.db2.gz	HTHFFKJFEVLJQX-CCEZHUSRSA-N	-1	0	293.304	2.758	1	10		CFCFRM
O=[N+]([O-])c1cc(-c2cc(-c3cccnc3)no2)cc(O)c1[O-]	ZINC000049069930	527324601	/nfs/dbraw/zinc/32/46/01/527324601.db2.gz	UGAOVPJQOUBYHW-UHFFFAOYSA-N	-1	0	299.242	2.723	1	10		CFCFRM
Cn1cc([C@H]2Nc3ccc(C(=O)[O-])cc3[C@@H]3C=CC[C@@H]32)cn1	ZINC000049113094	527324910	/nfs/dbraw/zinc/32/49/10/527324910.db2.gz	XWCDUTGVDLJAIR-DVOMOZLQSA-N	-1	0	295.342	2.945	1	10		CFCFRM
CN(C)c1cccc(-c2cc(=O)c3ccc([O-])c(O)c3o2)c1	ZINC000095563628	185010693	/nfs/dbraw/zinc/01/06/93/185010693.db2.gz	VSBATDCSBPRREY-UHFFFAOYSA-N	-1	0	297.310	2.937	1	10		CFCFRM
O=C([O-])[C@H]1Nc2ccc(Br)cc2[C@@H]2C=CC[C@@H]21	ZINC000002463162	304209372	/nfs/dbraw/zinc/20/93/72/304209372.db2.gz	REGZZMYIDMVSBE-PTRXPTGYSA-N	-1	0	294.148	2.988	1	10		CFCFRM
CCOc1ccc(C(=O)c2ccc(OC)c(O)c2[O-])cc1	ZINC000008681347	170344999	/nfs/dbraw/zinc/34/49/99/170344999.db2.gz	NTAHJPYHXKMYBL-UHFFFAOYSA-N	-1	0	288.299	2.736	3	10	in-vitro	CFCFRM
O=[N+]([O-])c1cc(-c2cc(-c3ccncc3)no2)cc(O)c1[O-]	ZINC000049112172	527324448	/nfs/dbraw/zinc/32/44/48/527324448.db2.gz	RVSZUNRNIGZYTC-UHFFFAOYSA-N	-1	0	299.242	2.723	1	10		CFCFRM
O=[N+]([O-])c1cc(-c2nnc(-c3ccccc3)o2)cc(O)c1[O-]	ZINC000049066940	527324958	/nfs/dbraw/zinc/32/49/58/527324958.db2.gz	MJLGLBOHZUPUSD-UHFFFAOYSA-N	-1	0	299.242	2.723	1	10		CFCFRM
O=[N+]([O-])c1cc(-c2cncn2-c2ccccc2)cc(O)c1[O-]	ZINC000049111031	527325318	/nfs/dbraw/zinc/32/53/18/527325318.db2.gz	ZYQIMAMAPQKKEJ-UHFFFAOYSA-N	-1	0	297.270	2.859	1	10		CFCFRM
O=c1c(F)c(-c2cccc(O)c2)oc2c(O)c([O-])ccc12	ZINC000095563648	185010773	/nfs/dbraw/zinc/01/07/73/185010773.db2.gz	ZPPVBGMSTOHSAB-UHFFFAOYSA-N	-1	0	288.230	2.716	1	10		CFCFRM
O=C([O-])c1cc2cc(O)c(O)cc2n1Cc1ccccc1	ZINC000084759362	178924383	/nfs/dbraw/zinc/92/43/83/178924383.db2.gz	IWVQUUVAGPAIOO-UHFFFAOYSA-N	-1	0	283.283	2.799	1	10		CFCFRM
COc1ccc(N[C@@H](C)C(=O)[O-])c(C(=O)c2ccccc2)c1	ZINC000052957225	524701180	/nfs/dbraw/zinc/70/11/80/524701180.db2.gz	PSBLQEGOUJASLK-NSHDSACASA-N	-1	0	299.326	2.811	1	10		CFCFRM
O=C([O-])[C@H]1Nc2ccc(Br)cc2[C@H]2C=CC[C@@H]21	ZINC000058554869	304209462	/nfs/dbraw/zinc/20/94/62/304209462.db2.gz	REGZZMYIDMVSBE-AUTRQRHGSA-N	-1	0	294.148	2.988	1	10		CFCFRM
Cc1cc(O)c(O)c(Oc2cc(C)c(C(=O)[O-])c(O)c2)c1	ZINC000015254003	560229635	/nfs/dbraw/zinc/22/96/35/560229635.db2.gz	BGSIXQHNQUBHAX-UHFFFAOYSA-N	-1	0	290.271	2.911	1	10	in-vitro	CFCFRM
O=c1oc2cc([O-])ccc2cc1-c1ccc(O)c(O)c1	ZINC000038778467	174155517	/nfs/dbraw/zinc/15/55/17/174155517.db2.gz	YASVZYJJTIRXLS-UHFFFAOYSA-N	-1	0	270.240	2.577	1	10		CFCFRM
O=C([O-])c1cccc(C=C2SC(=O)NC2=S)c1	ZINC000095555819	185008649	/nfs/dbraw/zinc/00/86/49/185008649.db2.gz	UUFLBARTDSQQLO-YVMONPNESA-N	-1	0	265.315	2.510	1	10		CFCFRM
Cc1[n-]oc(=O)c1N=Nc1ccc2[nH]c(=O)[nH]c2c1	ZINC000102712856	185787858	/nfs/dbraw/zinc/78/78/58/185787858.db2.gz	QXOQPPIYXXPNJA-PFONDFGASA-N	-1	0	259.225	2.686	1	10		CFCFRM
O=C([O-])c1[nH]c2cc(O)c(O)cc2c1-c1ccccc1	ZINC000084672540	178913243	/nfs/dbraw/zinc/91/32/43/178913243.db2.gz	NWFBRGQEFHGLGI-UHFFFAOYSA-N	-1	0	269.256	2.944	1	10		CFCFRM