smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3[nH]c4ccccc4c3CCNC(=O)CCC(=O)[O-])C2=O)cc1	ZINC000001868994	551718766	/nfs/dbraw/zinc/71/87/66/551718766.db2.gz	MXFAQXCELRDYLB-RCCKNPSSSA-N	-1	2	516.554	4.322	50	10		KICALM
COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000002156191	551779727	/nfs/dbraw/zinc/77/97/27/551779727.db2.gz	XBNPFXFHUMYNNG-LPYMAVHISA-N	-1	2	500.507	4.256	50	10		KICALM
Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1	ZINC000002248773	551800854	/nfs/dbraw/zinc/80/08/54/551800854.db2.gz	DMHFQOCCRLUAKB-RGVLZGJSSA-N	-1	2	508.328	4.221	50	10		KICALM
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000002285194	551806825	/nfs/dbraw/zinc/80/68/25/551806825.db2.gz	UITOUUIWBNVTFF-UDWIEESQSA-N	-1	2	506.898	4.292	50	10		KICALM
Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1	ZINC000004083789	552434459	/nfs/dbraw/zinc/43/44/59/552434459.db2.gz	VEEXLHHVQZQLSS-RGVLZGJSSA-N	-1	2	508.328	4.221	50	10		KICALM
COc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)C(=O)c1ccc(S(=O)(=O)Nc3ccccc3OC)cc1C2=O	ZINC000004517642	552462347	/nfs/dbraw/zinc/46/23/47/552462347.db2.gz	KHPBLJAUSIVMLR-UHFFFAOYSA-N	-1	2	578.624	4.081	50	10		KICALM
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)C2=O)cc1	ZINC000008769540	553140601	/nfs/dbraw/zinc/14/06/01/553140601.db2.gz	OTPNJEIYSANAED-FYJGNVAPSA-N	-1	2	502.479	4.488	50	10		KICALM
CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)C2=O)cc1	ZINC000009259611	553227999	/nfs/dbraw/zinc/22/79/99/553227999.db2.gz	QYXRMYQQCLHFAX-HYARGMPZSA-N	-1	2	500.507	4.201	50	10		KICALM
CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)C2=O)cc1	ZINC000009310771	553239062	/nfs/dbraw/zinc/23/90/62/553239062.db2.gz	QCBHAWLEZVMIGI-HYARGMPZSA-N	-1	2	516.506	4.038	50	10		KICALM
CCOc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4cccc(C(=O)[O-])c4)c(OC)c3)C2=O)c1	ZINC000009311411	553239492	/nfs/dbraw/zinc/23/94/92/553239492.db2.gz	QCZLNUHMHQBOSB-XKZIYDEJSA-N	-1	2	516.506	4.038	50	10		KICALM
CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OCC(=O)[O-]	ZINC000014010678	553499255	/nfs/dbraw/zinc/49/92/55/553499255.db2.gz	IGTCGTTXDJJXSD-DHDCSXOGSA-N	-1	2	503.305	4.126	50	10		KICALM
COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000015223747	553529059	/nfs/dbraw/zinc/52/90/59/553529059.db2.gz	IOCYAEVHWDNPRA-BKUYFWCQSA-N	-1	2	500.507	4.256	50	10		KICALM
COc1cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000015768096	553536084	/nfs/dbraw/zinc/53/60/84/553536084.db2.gz	NBNXVBFDJZFSJI-GRSHGNNSSA-N	-1	2	516.462	4.208	50	10		KICALM
COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCc3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000016225951	553557033	/nfs/dbraw/zinc/55/70/33/553557033.db2.gz	OQSIVBNNWJHXAT-STZFKDTASA-N	-1	2	500.463	4.257	50	10		KICALM
COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)C2=O)cc1	ZINC000016265143	553557875	/nfs/dbraw/zinc/55/78/75/553557875.db2.gz	VQCUCNLOALISFU-HYARGMPZSA-N	-1	2	500.463	4.257	50	10		KICALM
Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(I)c([O-])c([N+](=O)[O-])c3)C2=O)c1	ZINC000027520652	553827086	/nfs/dbraw/zinc/82/70/86/553827086.db2.gz	JSQHXANWOUYTHT-AWNIVKPZSA-N	-1	2	507.240	4.029	50	10		KICALM
COc1cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000027532347	553832058	/nfs/dbraw/zinc/83/20/58/553832058.db2.gz	NBNXVBFDJZFSJI-VXLYETTFSA-N	-1	2	516.462	4.208	50	10		KICALM
CCOc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1OCC(=O)[O-]	ZINC000097960533	553872340	/nfs/dbraw/zinc/87/23/40/553872340.db2.gz	ANPYYDASWLSBHG-PXNMLYILSA-N	-1	2	564.332	4.277	50	10		KICALM
CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(I)c1OCC(=O)[O-]	ZINC000097960596	553873053	/nfs/dbraw/zinc/87/30/53/553873053.db2.gz	VLJQAPCQTLSBDM-SXGWCWSVSA-N	-1	2	564.332	4.222	50	10		KICALM
CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCC(=O)[O-])c(Br)c3)C2=O)cc1	ZINC000100081620	554207093	/nfs/dbraw/zinc/20/70/93/554207093.db2.gz	AXLIMZMFWYFDGQ-VIZOYTHASA-N	-1	2	566.202	4.465	50	10		KICALM
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000100312570	554301486	/nfs/dbraw/zinc/30/14/86/554301486.db2.gz	RTPMMIUZEAXSAD-UDWIEESQSA-N	-1	2	551.349	4.401	50	10		KICALM
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000100345056	554330005	/nfs/dbraw/zinc/33/00/05/554330005.db2.gz	APGGYDNYNGYXGY-UDWIEESQSA-N	-1	2	551.349	4.401	50	10		KICALM
O=C([O-])c1ccc(COc2ccc(/C=C3\C(=O)NC(=O)N(c4ccccc4)C3=O)cc2Br)cc1	ZINC000100444577	554393981	/nfs/dbraw/zinc/39/39/81/554393981.db2.gz	BYWDLXQQOBKMBK-XDHOZWIPSA-N	-1	2	521.323	4.393	50	10		KICALM
COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1	ZINC000101450702	554775416	/nfs/dbraw/zinc/77/54/16/554775416.db2.gz	GBWUASNCQXRMOT-STZFKDTASA-N	-1	2	582.363	4.490	50	10		KICALM
COc1ccc(N2CCN(c3cc(C(=O)[O-])c4cc(NS(=O)(=O)c5cccs5)ccc4n3)CC2)cc1	ZINC000102314323	554910613	/nfs/dbraw/zinc/91/06/13/554910613.db2.gz	POFHEDUAIXOFCV-UHFFFAOYSA-N	-1	2	524.624	4.131	50	10		KICALM
CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OCC(=O)[O-])c(I)c3)C2=O)cc1	ZINC000150380366	571466881	/nfs/dbraw/zinc/46/68/81/571466881.db2.gz	HLBRPXDMNPCAOJ-VIZOYTHASA-N	-1	2	660.202	4.149	50	10		KICALM
COc1ccc(-c2oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c3c2CC(=O)[O-])cc1F	ZINC000524729384	1064278939	/nfs/dbraw/zinc/27/89/39/1064278939.db2.gz	QYJDXQBYOJNSAZ-UHFFFAOYSA-N	-1	2	508.410	4.470	50	10		KICALM
O=C([O-])Cc1c(-c2ccc3c(c2)OCCO3)oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21	ZINC000524729817	1064280736	/nfs/dbraw/zinc/28/07/36/1064280736.db2.gz	KJJVENNANYQRPB-UHFFFAOYSA-N	-1	2	518.430	4.094	50	10		KICALM