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-])C1=C([N+](=O)[O-])N(Cc2ccccc2)C=CN1	ZINC000214471122	1160089113	/nfs/dbraw/zinc/08/91/13/1160089113.db2.gz	NXRDTQRCCDKGCO-UHFFFAOYSA-N	-1	0	261.237	1.093	30	0		CDACRM
CCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000001702632	372351578	/nfs/dbraw/zinc/35/15/78/372351578.db2.gz	IKXRXHVGRPCDHK-LBPRGKRZSA-N	-1	0	276.292	1.910	30	0		CDACRM
Cc1ccc(-n2nc(C(=O)OC(C)(C)C)[n-]c2=O)cc1	ZINC000015444154	358256532	/nfs/dbraw/zinc/25/65/32/358256532.db2.gz	YCDVPAVISFXYGH-UHFFFAOYSA-N	-1	0	275.308	1.824	30	0		CDACRM
O=C([O-])c1cc(F)cc([N+](=O)[O-])c1NC(=O)C(F)(F)F	ZINC000117447704	348750507	/nfs/dbraw/zinc/75/05/07/348750507.db2.gz	KAXDJEIDYULCBN-UHFFFAOYSA-N	-1	0	296.132	1.933	30	0		CDACRM
COc1cc2ncnc(NCC(=O)[O-])c2cc1OC	ZINC000004294366	360542751	/nfs/dbraw/zinc/54/27/51/360542751.db2.gz	DPSDVOWWEDAMQB-UHFFFAOYSA-N	-1	0	263.253	1.144	30	0		CDACRM
O=C([O-])/C=C/C(=O)Nc1c(F)c(F)c(F)c(F)c1F	ZINC000013957186	356368423	/nfs/dbraw/zinc/36/84/23/356368423.db2.gz	WRGFLZKKURFIJG-OWOJBTEDSA-N	-1	0	281.136	1.961	30	0		CDACRM
CCc1cc2c(nc(SCC(=O)[O-])n(C)c2=O)s1	ZINC000004294386	169954497	/nfs/dbraw/zinc/95/44/97/169954497.db2.gz	CZVHDLPUBKGJNA-UHFFFAOYSA-N	-1	0	284.362	1.734	30	0		CDACRM
CC(C)OC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)[n-]1	ZINC000015444146	356416479	/nfs/dbraw/zinc/41/64/79/356416479.db2.gz	FUSSUTHWNXKNLP-UHFFFAOYSA-N	-1	0	281.699	1.779	30	0		CDACRM
CCOC(=O)c1nn(-c2ccc(F)c(Cl)c2)c(=O)[n-]1	ZINC000015444277	356416404	/nfs/dbraw/zinc/41/64/04/356416404.db2.gz	RHSBKNIBKPEMAE-UHFFFAOYSA-N	-1	0	285.662	1.530	30	0		CDACRM
Cn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)[O-]	ZINC000004294406	360542813	/nfs/dbraw/zinc/54/28/13/360542813.db2.gz	ZILBUEJATAWVCD-UHFFFAOYSA-N	-1	0	284.724	1.764	30	0		CDACRM
COc1cc2ncnc(N[C@@H](C)C(=O)[O-])c2cc1OC	ZINC000004294364	169954421	/nfs/dbraw/zinc/95/44/21/169954421.db2.gz	WTZZYVPNXYUPIO-ZETCQYMHSA-N	-1	0	277.280	1.532	30	0		CDACRM
COc1cc2ncnc(N[C@H](C)C(=O)[O-])c2cc1OC	ZINC000004294365	360542419	/nfs/dbraw/zinc/54/24/19/360542419.db2.gz	WTZZYVPNXYUPIO-SSDOTTSWSA-N	-1	0	277.280	1.532	30	0		CDACRM
CS(=O)(=O)[N-][C@@H](c1ccc(C=O)cc1)C(F)(F)F	ZINC000215674168	342447472	/nfs/dbraw/zinc/44/74/72/342447472.db2.gz	KOAXAFRYJKDXEP-VIFPVBQESA-N	-1	0	281.255	1.652	30	0		CDACRM
COc1cc2ncnc(NCCCC(=O)[O-])c2cc1OC	ZINC000004294362	169954607	/nfs/dbraw/zinc/95/46/07/169954607.db2.gz	DJOYFHXOCYKIBS-UHFFFAOYSA-N	-1	0	291.307	1.924	30	0		CDACRM
CCn1c(SCC(=O)[O-])nnc1-c1ccncc1	ZINC000004294288	360542297	/nfs/dbraw/zinc/54/22/97/360542297.db2.gz	OJUWAANJRBNJCU-UHFFFAOYSA-N	-1	0	264.310	1.537	30	0		CDACRM
O=C([O-])Cn1cnc2c1ncnc2NC(=O)c1ccccc1	ZINC000082074438	1173157734	/nfs/dbraw/zinc/15/77/34/1173157734.db2.gz	XSEJMYVTSMVKPG-UHFFFAOYSA-N	-1	0	297.274	1.163	30	0		CDACRM
COC(=O)c1nn(-c2ccccc2Cl)c(=O)[n-]1	ZINC000015444275	356416584	/nfs/dbraw/zinc/41/65/84/356416584.db2.gz	MPPKPKIFJIBWND-UHFFFAOYSA-N	-1	0	253.645	1.001	30	0		CDACRM
CNc1cccc(OC)c1C([O-])=C(C(=O)OC)C(=O)OC	ZINC000214491551	1160418965	/nfs/dbraw/zinc/41/89/65/1160418965.db2.gz	LCDQKLCMMFGQJJ-UHFFFAOYSA-N	-1	0	295.291	1.352	30	0		CDACRM
O=C([O-])c1cc(CN2CCCCCC2=O)ccc1O	ZINC000004294469	360542330	/nfs/dbraw/zinc/54/23/30/360542330.db2.gz	NBXSIAKLUAGCNI-UHFFFAOYSA-N	-1	0	263.293	1.993	30	0		CDACRM
O=C(Nc1ccccc1)c1nn(-c2ccccc2)c(=O)[n-]1	ZINC000015444121	356416520	/nfs/dbraw/zinc/41/65/20/356416520.db2.gz	AFSTXOFGJISYRS-UHFFFAOYSA-N	-1	0	280.287	1.813	30	0		CDACRM
CCn1c(=O)c2ccccc2nc1SCC(=O)[O-]	ZINC000000408234	367045837	/nfs/dbraw/zinc/04/58/37/367045837.db2.gz	MQWZZFOYVRLVEI-UHFFFAOYSA-N	-1	0	264.306	1.593	30	0		CDACRM
COc1cc2ncnc(NCCC(=O)[O-])c2cc1OC	ZINC000004294363	360542715	/nfs/dbraw/zinc/54/27/15/360542715.db2.gz	JCXMTYKPWXARON-UHFFFAOYSA-N	-1	0	277.280	1.534	30	0		CDACRM
Cc1cccc(-n2nc(C(=O)OC(C)C)[n-]c2=O)c1	ZINC000015444152	356416771	/nfs/dbraw/zinc/41/67/71/356416771.db2.gz	DLZWRNATTCYEIS-UHFFFAOYSA-N	-1	0	261.281	1.434	30	0		CDACRM
Cc1ccc2nc(SCC(=O)[O-])n(C)c(=O)c2c1	ZINC000004294410	356026572	/nfs/dbraw/zinc/02/65/72/356026572.db2.gz	BJAFVPZQYWSQGQ-UHFFFAOYSA-N	-1	0	264.306	1.419	30	0		CDACRM
CCn1c(=O)c2cc(C)ccc2nc1SCC(=O)[O-]	ZINC000004294409	360542402	/nfs/dbraw/zinc/54/24/02/360542402.db2.gz	NJPAUBZGGBOIGW-UHFFFAOYSA-N	-1	0	278.333	1.902	30	0		CDACRM
CCOC(=O)c1nn(-c2ccc(C)c(Cl)c2)c(=O)[n-]1	ZINC000015444115	358256254	/nfs/dbraw/zinc/25/62/54/358256254.db2.gz	VZCZBLLCNQLXSI-UHFFFAOYSA-N	-1	0	281.699	1.699	30	0		CDACRM
O=C([O-])CSc1nc2cc(Cl)ccc2c(=O)[nH]1	ZINC000004243799	304073170	/nfs/dbraw/zinc/07/31/70/304073170.db2.gz	GJNHQVDNDVWSAS-UHFFFAOYSA-N	-1	0	270.697	1.753	30	0		CDACRM
COC(=O)c1nn(-c2ccc(Cl)c(Cl)c2)c(=O)[n-]1	ZINC000015444273	356416674	/nfs/dbraw/zinc/41/66/74/356416674.db2.gz	BNUDNLOELBEWBE-UHFFFAOYSA-N	-1	0	288.090	1.654	30	0		CDACRM
CCOC(=O)c1nn(-c2c(C)cc(C)cc2C)c(=O)[n-]1	ZINC000015443933	358256283	/nfs/dbraw/zinc/25/62/83/358256283.db2.gz	QZMIUBIMQVZJHD-UHFFFAOYSA-N	-1	0	275.308	1.663	30	0		CDACRM
O=C(c1nn(-c2ccccc2)c(=O)[n-]1)c1ccccc1	ZINC000015443926	356416762	/nfs/dbraw/zinc/41/67/62/356416762.db2.gz	ZWQUGNYOWIGFKS-UHFFFAOYSA-N	-1	0	265.272	1.792	30	0		CDACRM
COC(=O)c1nn(-c2ccc(Br)cc2)c(=O)[n-]1	ZINC000015444117	292037675	/nfs/dbraw/zinc/03/76/75/292037675.db2.gz	WGXIRLXKVLVSCY-UHFFFAOYSA-N	-1	0	298.096	1.110	30	0		CDACRM