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-])CCc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)[nH]c1=O	ZINC000016777412	558806567	/nfs/dbraw/zinc/80/65/67/558806567.db2.gz	ZOTXTRDELUSKMY-UHFFFAOYSA-N	-1	2	403.247	2.632	50	0		HFAALM
O=C([O-])c1csc(S(=O)(=O)Nc2ccc(I)cc2)c1	ZINC000013299985	558529471	/nfs/dbraw/zinc/52/94/71/558529471.db2.gz	FXCRVGAAGJKBEW-UHFFFAOYSA-N	-1	2	409.226	2.852	50	0		HFAALM
COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)[O-])cnc1N1CCCC1	ZINC000035479684	569038675	/nfs/dbraw/zinc/03/86/75/569038675.db2.gz	MSBKCNOEIZHHEH-UHFFFAOYSA-N	-1	2	411.867	2.843	50	0		HFAALM
O=C([O-])Cn1cc([C@H](C(=O)[O-])[NH+]2CCSCC2)c2cc(Br)ccc21	ZINC000036365075	569152236	/nfs/dbraw/zinc/15/22/36/569152236.db2.gz	BJURXONXEQPPIA-OAHLLOKOSA-N	-1	2	413.293	2.663	50	0		HFAALM
CC(C)[C@H](NC(=O)COc1cc(=O)c2c(O)cc(-c3ccccc3)oc-2c1)C(=O)[O-]	ZINC000012297023	568462905	/nfs/dbraw/zinc/46/29/05/568462905.db2.gz	MMMKHKOPUKRPLE-NRFANRHFSA-N	-1	2	411.410	2.770	50	0	biogenic	HFAALM
COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1cc(C(=O)[O-])cc2cccnc21	ZINC000328596012	569416013	/nfs/dbraw/zinc/41/60/13/569416013.db2.gz	NIULFRGDAAIITM-UHFFFAOYSA-N	-1	2	404.400	2.730	50	0		HFAALM
O=C([O-])[C@H]1CCCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000004877538	559195589	/nfs/dbraw/zinc/19/55/89/559195589.db2.gz	YNEVDAHDPGZONZ-KGLIPLIRSA-N	-1	2	409.489	2.773	50	0		HFAALM
Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N[C@H](C(=O)[O-])c1ccccc1	ZINC000002117012	569284682	/nfs/dbraw/zinc/28/46/82/569284682.db2.gz	BJEDTZOFRGHDDK-SFHVURJKSA-N	-1	2	401.802	2.945	50	0	biogenic	HFAALM
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2)no1	ZINC000000794210	557082426	/nfs/dbraw/zinc/08/24/26/557082426.db2.gz	XMVUOKJUNNUMMI-CABCVRRESA-N	-1	2	407.448	2.613	50	0		HFAALM
O=C([O-])[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000004147265	568946697	/nfs/dbraw/zinc/94/66/97/568946697.db2.gz	OKBRPAPSBZQQBG-KGLIPLIRSA-N	-1	2	407.473	2.549	50	0		HFAALM
O=C([O-])Cn1cc([C@@H](C(=O)[O-])[NH+]2CCSCC2)c2cc(Br)ccc21	ZINC000036365073	569152232	/nfs/dbraw/zinc/15/22/32/569152232.db2.gz	BJURXONXEQPPIA-HNNXBMFYSA-N	-1	2	413.293	2.663	50	0		HFAALM
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])cc2)no1	ZINC000000794209	557082466	/nfs/dbraw/zinc/08/24/66/557082466.db2.gz	XMVUOKJUNNUMMI-GJZGRUSLSA-N	-1	2	407.448	2.613	50	0		HFAALM
O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c(O)c1[C@@H]1[NH2+]CCc2c3ccccc3[nH]c21	ZINC000100769970	559265175	/nfs/dbraw/zinc/26/51/75/559265175.db2.gz	XUXXIFTTYWPWFA-SFHVURJKSA-N	-1	2	408.845	2.601	50	0	biogenic	HFAALM
O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c([O-])c1[C@@H]1[NH2+]CCc2c3ccccc3[nH]c21	ZINC000100769970	559265176	/nfs/dbraw/zinc/26/51/76/559265176.db2.gz	XUXXIFTTYWPWFA-SFHVURJKSA-N	-1	2	408.845	2.601	50	0	biogenic	HFAALM
CCOc1cc2c(cc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1OC)O[C@H](C)C2	ZINC000012560486	568858280	/nfs/dbraw/zinc/85/82/80/568858280.db2.gz	ODOUAJMRLQMUGZ-LLVKDONJSA-N	-1	2	407.444	2.916	50	0		HFAALM
O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=S)[S-])CC3)c(F)cc2c1=O	ZINC000001089984	132236908	/nfs/dbraw/zinc/23/69/08/132236908.db2.gz	PLRXFUMGHNAKOJ-UHFFFAOYSA-N	-1	2	407.492	2.510	50	0		HFAALM
O=C([O-])[C@@H]1CCCN(C(=O)COc2cc(=O)c3c(O)cc(-c4ccccc4)oc-3c2)C1	ZINC000020724943	558404436	/nfs/dbraw/zinc/40/44/36/558404436.db2.gz	JFPIKSSAWHOXHY-OAHLLOKOSA-N	-1	2	423.421	2.868	50	0	biogenic	HFAALM
O=C([O-])c1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1	ZINC000004163216	568947683	/nfs/dbraw/zinc/94/76/83/568947683.db2.gz	KBZBEKGQOGPORY-XHBSWPGZSA-N	-1	2	414.361	2.550	50	0		HFAALM
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2)no1	ZINC000000836013	557096472	/nfs/dbraw/zinc/09/64/72/557096472.db2.gz	LFZPOQZYPNVOOV-UHFFFAOYSA-N	-1	2	401.400	2.734	50	0		HFAALM
O=C([O-])c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000001530877	557271396	/nfs/dbraw/zinc/27/13/96/557271396.db2.gz	PBMSWVPMRUJMPE-UHFFFAOYSA-N	-1	2	403.441	2.894	50	0	in-man	HFAALM
O=C([O-])[C@H]1CCCN(C(=O)COc2cc(=O)c3c(O)cc(-c4ccccc4)oc-3c2)C1	ZINC000020724946	558404422	/nfs/dbraw/zinc/40/44/22/558404422.db2.gz	JFPIKSSAWHOXHY-HNNXBMFYSA-N	-1	2	423.421	2.868	50	0	biogenic	HFAALM
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000004877552	559195612	/nfs/dbraw/zinc/19/56/12/559195612.db2.gz	YNEVDAHDPGZONZ-UONOGXRCSA-N	-1	2	409.489	2.773	50	0		HFAALM
O=C([O-])[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000004877542	559195554	/nfs/dbraw/zinc/19/55/54/559195554.db2.gz	YNEVDAHDPGZONZ-KBPBESRZSA-N	-1	2	409.489	2.773	50	0		HFAALM
COc1cc(C)c(S(=O)(=O)Nc2ccccc2C[N@@H+]2CCC[C@@H]2C(N)=O)cc1C	ZINC000225695117	568664972	/nfs/dbraw/zinc/66/49/72/568664972.db2.gz	HDMCTFZEGWECOH-GOSISDBHSA-N	-1	2	417.531	2.563	50	0		HFAALM
CCCCN(C)c1ncc(NS(=O)(=O)c2cc(OC)ccc2OC)cc1C(=O)[O-]	ZINC000035397254	569034785	/nfs/dbraw/zinc/03/47/85/569034785.db2.gz	ZUJYHYAREPJXMN-UHFFFAOYSA-N	-1	2	423.491	2.834	50	0		HFAALM
Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000002122534	569285631	/nfs/dbraw/zinc/28/56/31/569285631.db2.gz	DWJFDEHOWMWGRE-INIZCTEOSA-N	-1	2	415.829	2.815	50	0	biogenic	HFAALM
COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccccc1NC(=O)N1CCCC1	ZINC000032936736	523767832	/nfs/dbraw/zinc/76/78/32/523767832.db2.gz	QAVYPAUQOMMKBK-UHFFFAOYSA-N	-1	2	419.459	2.822	50	0		HFAALM
O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccs1	ZINC000002853629	557405995	/nfs/dbraw/zinc/40/59/95/557405995.db2.gz	YZKRUTPBGNLTFW-UHFFFAOYSA-N	-1	2	401.516	2.806	50	0		HFAALM
O=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000020478317	558374788	/nfs/dbraw/zinc/37/47/88/558374788.db2.gz	OKBRPAPSBZQQBG-UONOGXRCSA-N	-1	2	407.473	2.549	50	0		HFAALM
O=C([O-])c1csc(S(=O)(=O)Nc2cccc(C(=O)NCC(F)(F)F)c2)c1	ZINC000012552189	568853692	/nfs/dbraw/zinc/85/36/92/568853692.db2.gz	ZHYOXCZWGXVYDN-UHFFFAOYSA-N	-1	2	408.379	2.539	50	0		HFAALM
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-])cc2)no1	ZINC000000794208	568605086	/nfs/dbraw/zinc/60/50/86/568605086.db2.gz	XMVUOKJUNNUMMI-HUUCEWRRSA-N	-1	2	407.448	2.613	50	0		HFAALM
CC(C)[C@@H](NC(=O)COc1cc(=O)c2c(O)cc(-c3ccccc3)oc-2c1)C(=O)[O-]	ZINC000020426551	558362185	/nfs/dbraw/zinc/36/21/85/558362185.db2.gz	MMMKHKOPUKRPLE-OAQYLSRUSA-N	-1	2	411.410	2.770	50	0	biogenic	HFAALM
COc1cc(C)c(S(=O)(=O)Nc2ccccc2C[N@@H+]2CCC[C@H]2C(N)=O)cc1C	ZINC000225695146	568665087	/nfs/dbraw/zinc/66/50/87/568665087.db2.gz	HDMCTFZEGWECOH-SFHVURJKSA-N	-1	2	417.531	2.563	50	0		HFAALM
COc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)Nc1cnc2c(cnn2C(C)C)c1	ZINC000032097997	523400289	/nfs/dbraw/zinc/40/02/89/523400289.db2.gz	FUDWMCFTILYIFV-FNORWQNLSA-N	-1	2	416.459	2.919	50	0		HFAALM
O=C([O-])CCc1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)[nH]c1=O	ZINC000016777414	558806538	/nfs/dbraw/zinc/80/65/38/558806538.db2.gz	IUJNWRYMNAFCEX-UHFFFAOYSA-N	-1	2	403.247	2.632	50	0		HFAALM
O=C([O-])c1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1	ZINC000245242216	569055308	/nfs/dbraw/zinc/05/53/08/569055308.db2.gz	KBZBEKGQOGPORY-HSMVNMDESA-N	-1	2	414.361	2.550	50	0		HFAALM
Cc1cc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)nc(C)n1	ZINC000002838399	557400012	/nfs/dbraw/zinc/40/00/12/557400012.db2.gz	KKXYBKAZJVMMCM-UHFFFAOYSA-N	-1	2	424.529	2.757	50	0		HFAALM
O=C([O-])c1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1	ZINC000001014139	568763177	/nfs/dbraw/zinc/76/31/77/568763177.db2.gz	KBZBEKGQOGPORY-OZVIIMIRSA-N	-1	2	414.361	2.550	50	0		HFAALM
COc1ccc2[nH]c(C(=O)[O-])c(NS(=O)(=O)c3ccc(OC)cc3OC)c2c1	ZINC000002230421	569319771	/nfs/dbraw/zinc/31/97/71/569319771.db2.gz	KFERJXAWRDBOPP-UHFFFAOYSA-N	-1	2	406.416	2.693	50	0		HFAALM
O=C([O-])c1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1	ZINC000004163215	568947688	/nfs/dbraw/zinc/94/76/88/568947688.db2.gz	KBZBEKGQOGPORY-HWWQOWPSSA-N	-1	2	414.361	2.550	50	0		HFAALM
O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000004877548	559195581	/nfs/dbraw/zinc/19/55/81/559195581.db2.gz	YNEVDAHDPGZONZ-ZIAGYGMSSA-N	-1	2	409.489	2.773	50	0		HFAALM
COc1cc2[nH]c(O)c(C(=O)NCCc3ccc(Cl)cc3)c(=O)c2cc1OC	ZINC000018054000	560774089	/nfs/dbraw/zinc/77/40/89/560774089.db2.gz	ITDIUSZLFLFLOL-UHFFFAOYSA-N	-1	2	402.834	2.877	50	0		HFAALM
COc1cc2[n-]c(O)c(C(=O)NCCc3ccc(Cl)cc3)c(=O)c2cc1OC	ZINC000018054000	560774090	/nfs/dbraw/zinc/77/40/90/560774090.db2.gz	ITDIUSZLFLFLOL-UHFFFAOYSA-N	-1	2	402.834	2.877	50	0		HFAALM
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])cc2)no1	ZINC000000794207	568605088	/nfs/dbraw/zinc/60/50/88/568605088.db2.gz	XMVUOKJUNNUMMI-LSDHHAIUSA-N	-1	2	407.448	2.613	50	0		HFAALM
O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000004147271	568946707	/nfs/dbraw/zinc/94/67/07/568946707.db2.gz	OKBRPAPSBZQQBG-KBPBESRZSA-N	-1	2	407.473	2.549	50	0		HFAALM
CCOc1cc2c(cc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1OC)O[C@@H](C)C2	ZINC000012560487	568858287	/nfs/dbraw/zinc/85/82/87/568858287.db2.gz	ODOUAJMRLQMUGZ-NSHDSACASA-N	-1	2	407.444	2.916	50	0		HFAALM
O=C([O-])c1cc(NS(=O)(=O)c2ccc(Cl)s2)ccc1N1CCOCC1	ZINC000032962216	526352142	/nfs/dbraw/zinc/35/21/42/526352142.db2.gz	IIGSFYHDMQKIHJ-UHFFFAOYSA-N	-1	2	402.881	2.737	50	0		HFAALM
COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)[O-])ccc2OC)cc1Cl	ZINC000003270786	557465956	/nfs/dbraw/zinc/46/59/56/557465956.db2.gz	UQKBDISMDAOVDN-UHFFFAOYSA-N	-1	2	401.824	2.865	50	0		HFAALM
O=C([O-])c1cc(S(=O)(=O)Nc2ccc([NH+]3CCCC3)cc2C(=O)[O-])ccc1F	ZINC000095460460	568620249	/nfs/dbraw/zinc/62/02/49/568620249.db2.gz	HJCJHHBHWOJEKU-UHFFFAOYSA-N	-1	2	408.407	2.623	50	0		HFAALM
O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000002503171	557353163	/nfs/dbraw/zinc/35/31/63/557353163.db2.gz	OKBRPAPSBZQQBG-ZIAGYGMSSA-N	-1	2	407.473	2.549	50	0		HFAALM
O=C([O-])c1csc(S(=O)(=O)Nc2cccc(I)c2)c1	ZINC000020360623	558358277	/nfs/dbraw/zinc/35/82/77/558358277.db2.gz	OZPJIMUVUONJMB-UHFFFAOYSA-N	-1	2	409.226	2.852	50	0		HFAALM
COCCOc1cc(NS(=O)(=O)c2ccc(Cl)s2)c(C(=O)[O-])cc1OC	ZINC000024838919	558616483	/nfs/dbraw/zinc/61/64/83/558616483.db2.gz	FAXNPJUBWXJKFY-UHFFFAOYSA-N	-1	2	421.880	2.934	50	0		HFAALM
O=C([O-])c1ccc(C(=O)Nc2ccccc2S(=O)(=O)Nc2nccs2)cc1	ZINC000004797226	559066529	/nfs/dbraw/zinc/06/65/29/559066529.db2.gz	FTYRMWWSCJNAHU-UHFFFAOYSA-N	-1	2	403.441	2.894	50	0		HFAALM