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-])c1cc(NS(=O)(=O)c2ccc(Br)s2)ccc1N1CCCCCCC1	ZINC000063601008	569615708	/nfs/dbraw/zinc/61/57/08/569615708.db2.gz	QLHSPDDETLLRTM-UHFFFAOYSA-N	-1	2	473.414	4.780	50	0		JJAALM
C[C@H]1CCc2cc(F)cc3c([O-])c(CCc4c(O)c5cc(F)cc6c5n(c4=O)[C@@H](C)CC6)c(=O)n1c23	ZINC000253396555	570095993	/nfs/dbraw/zinc/09/59/93/570095993.db2.gz	BEAGMBWXZFJQQC-KBPBESRZSA-N	-1	2	492.522	4.805	50	0		JJAALM
Cc1ccccc1C1=CCN(c2ncc(NS(=O)(=O)c3ccc(Cl)s3)cc2C(=O)[O-])CC1	ZINC000035397793	569688482	/nfs/dbraw/zinc/68/84/82/569688482.db2.gz	VPISSNJUYCOKBP-UHFFFAOYSA-N	-1	2	490.006	4.898	50	0		JJAALM
O=C([O-])c1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)c(Cl)cc2Cl)c1	ZINC000000826733	553788269	/nfs/dbraw/zinc/78/82/69/553788269.db2.gz	IOYPUZDPHAZZJV-UHFFFAOYSA-N	-1	2	465.314	4.745	50	0		JJAALM
COc1ccc(C(=O)[O-])cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1	ZINC000020331104	555776276	/nfs/dbraw/zinc/77/62/76/555776276.db2.gz	RCGVLYQGTJNANY-UHFFFAOYSA-N	-1	2	484.921	4.534	50	0		JJAALM
Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(C(=O)[O-])cc3)nc2c1	ZINC000027549158	556295824	/nfs/dbraw/zinc/29/58/24/556295824.db2.gz	FYYJMXLDVRNELC-UHFFFAOYSA-N	-1	2	468.922	4.834	50	0		JJAALM
CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc2cccc(C(=O)[O-])c21	ZINC000003316381	194278927	/nfs/dbraw/zinc/27/89/27/194278927.db2.gz	XEWLILCTXPVKEO-UHFFFAOYSA-N	-1	2	450.310	4.500	50	0		JJAALM
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CC2(CC(=O)[O-])CCCCC2)ccc1Cl	ZINC000008825238	554713515	/nfs/dbraw/zinc/71/35/15/554713515.db2.gz	NPMGDVBSQVTYTG-UHFFFAOYSA-N	-1	2	494.997	4.903	50	0		JJAALM
O=C([O-])c1cc(NS(=O)(=O)c2cccs2)ccc1N1CCC(Cc2ccccc2)CC1	ZINC000032962039	569602718	/nfs/dbraw/zinc/60/27/18/569602718.db2.gz	DUQBJFFXBWADOU-UHFFFAOYSA-N	-1	2	456.589	4.706	50	0		JJAALM
O=C([O-])COc1ccc(/C=C2/C[N@H+](Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)[O-])cc1	ZINC000097993116	569748678	/nfs/dbraw/zinc/74/86/78/569748678.db2.gz	QUFSLQCHKSWFPJ-STZFKDTASA-N	-1	2	480.520	4.953	50	0		JJAALM
O=C([O-])COc1ccc(/C=C2/C[N@@H+](Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)[O-])cc1	ZINC000097993116	569748679	/nfs/dbraw/zinc/74/86/79/569748679.db2.gz	QUFSLQCHKSWFPJ-STZFKDTASA-N	-1	2	480.520	4.953	50	0		JJAALM
COC(=O)c1ccc([C@@H]2c3c([nH]nc3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1	ZINC000009679120	555404273	/nfs/dbraw/zinc/40/42/73/555404273.db2.gz	CALYJMXHYSTCDZ-XMMPIXPASA-N	-1	2	467.481	4.620	50	0		JJAALM
CCOc1ccc(C(O)=CC(=O)c2c([O-])c(I)c(OCC)cc2OCC)cc1	ZINC000108821086	569859644	/nfs/dbraw/zinc/85/96/44/569859644.db2.gz	WJXXHLTWKMSHKJ-UHFFFAOYSA-N	-1	2	498.313	4.649	50	0		JJAALM
O=S(=O)([N-]c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl)c1cccs1	ZINC000003298477	194271411	/nfs/dbraw/zinc/27/14/11/194271411.db2.gz	FDNLAASHCJKWCN-UHFFFAOYSA-N	-1	2	463.389	4.657	50	0		JJAALM
O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(Cl)c(Cl)cc1Cl	ZINC000016733721	527258414	/nfs/dbraw/zinc/25/84/14/527258414.db2.gz	QSRNDOQRJHBMKX-UHFFFAOYSA-N	-1	2	498.822	4.705	50	0		JJAALM
O=C([O-])c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)c1	ZINC000002250759	554114659	/nfs/dbraw/zinc/11/46/59/554114659.db2.gz	HEVIYBKYXCAUQU-UHFFFAOYSA-N	-1	2	499.346	4.635	50	0		JJAALM
O=C([O-])c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)c1	ZINC000002400371	554185503	/nfs/dbraw/zinc/18/55/03/554185503.db2.gz	DVASZJRUKAMERG-UHFFFAOYSA-N	-1	2	454.895	4.526	50	0		JJAALM
Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3cccc(C(=O)[O-])c3)nc2c1	ZINC000027549154	556295775	/nfs/dbraw/zinc/29/57/75/556295775.db2.gz	WIDLIAHSDJKUES-UHFFFAOYSA-N	-1	2	468.922	4.834	50	0		JJAALM
CCN(Cc1ccccc1)c1ccc(C(=O)[O-])cc1NS(=O)(=O)c1cc(Cl)ccc1OC	ZINC000033253825	521375049	/nfs/dbraw/zinc/37/50/49/521375049.db2.gz	WRGJMSWGPMFVTB-UHFFFAOYSA-N	-1	2	474.966	4.874	50	0		JJAALM
COC(=O)c1ccc([C@H]2c3c([nH]nc3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1	ZINC000009679121	555404329	/nfs/dbraw/zinc/40/43/29/555404329.db2.gz	CALYJMXHYSTCDZ-DEOSSOPVSA-N	-1	2	467.481	4.620	50	0		JJAALM
COc1ccc([C@H]2c3c([nH]nc3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)c(OC)c1	ZINC000008595562	562943876	/nfs/dbraw/zinc/94/38/76/562943876.db2.gz	YMJLVWURSFGNGP-DEOSSOPVSA-N	-1	2	455.470	4.542	50	0		JJAALM
C[C@H]1CCc2cc(F)cc3c([O-])c(Cc4c(O)c5cc(F)cc6c5n(c4=O)[C@@H](C)CC6)c(=O)n1c23	ZINC000002520601	194162088	/nfs/dbraw/zinc/16/20/88/194162088.db2.gz	GTKRFPJKUIWEMM-STQMWFEESA-N	-1	2	478.495	4.611	50	0		JJAALM
COc1cc(/C=C\C(=O)[O-])cc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1OC	ZINC000033371465	521980256	/nfs/dbraw/zinc/98/02/56/521980256.db2.gz	KFNLRYAEAUKOSJ-ARJAWSKDSA-N	-1	2	499.385	4.640	50	0		JJAALM
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)c1OC	ZINC000002624783	554248751	/nfs/dbraw/zinc/24/87/51/554248751.db2.gz	UUCMWFPKLLHRBF-OUKQBFOZSA-N	-1	2	471.556	4.754	50	0		JJAALM
O=C([O-])c1cc(NS(=O)(=O)c2cccs2)cnc1N(Cc1ccccc1)Cc1ccccc1	ZINC000021533846	195310612	/nfs/dbraw/zinc/31/06/12/195310612.db2.gz	XMONQAJDAUGIPS-UHFFFAOYSA-N	-1	2	479.583	4.849	50	0		JJAALM
O=C([O-])c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1	ZINC000000874645	553811623	/nfs/dbraw/zinc/81/16/23/553811623.db2.gz	CMLRWBQQLDKLRQ-UHFFFAOYSA-N	-1	2	454.895	4.526	50	0		JJAALM
Cc1ccc(Cl)cc1N1CCN(c2ccc(NS(=O)(=O)c3cccs3)cc2C(=O)[O-])CC1	ZINC000032961642	556578517	/nfs/dbraw/zinc/57/85/17/556578517.db2.gz	KYMCBHHAIFHIDK-UHFFFAOYSA-N	-1	2	492.022	4.536	50	0		JJAALM
CCCCN(CC)c1ccc(C(=O)[O-])cc1NS(=O)(=O)c1ccc(Br)s1	ZINC000032971188	569603725	/nfs/dbraw/zinc/60/37/25/569603725.db2.gz	WNPBXEFJALHPMW-UHFFFAOYSA-N	-1	2	461.403	4.636	50	0		JJAALM
CCCCN(Cc1ccccc1)c1ncc(NS(=O)(=O)c2cc(F)ccc2F)cc1C(=O)[O-]	ZINC000035397576	569688226	/nfs/dbraw/zinc/68/82/26/569688226.db2.gz	NEYINVYMTXJVSE-UHFFFAOYSA-N	-1	2	475.517	4.666	50	0		JJAALM
Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(/C=C/C(=O)[O-])c2)cc1	ZINC000020060085	555623291	/nfs/dbraw/zinc/62/32/91/555623291.db2.gz	GEHGBJVCVGLZQW-SDNWHVSQSA-N	-1	2	460.515	4.580	50	0	biogenic,in-vitro	JJAALM
Cn1c(=O)c(C(c2ccc(Cl)cc2)c2c(O)c3ccccc3n(C)c2=O)c([O-])c2ccccc21	ZINC000018197334	556304057	/nfs/dbraw/zinc/30/40/57/556304057.db2.gz	CBLBXNUBHLQNPY-UHFFFAOYSA-N	-1	2	472.928	4.635	50	0		JJAALM
COc1cc2c(cc1NS(=O)(=O)c1ccc(Br)c(C(=O)[O-])c1)oc1ccccc12	ZINC000034806186	569661189	/nfs/dbraw/zinc/66/11/89/569661189.db2.gz	JBCNJWFYKVHYPX-UHFFFAOYSA-N	-1	2	476.304	4.856	50	0		JJAALM
O=C([O-])[C@@H](CC(=O)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1)c1ccccc1	ZINC000012630804	195062801	/nfs/dbraw/zinc/06/28/01/195062801.db2.gz	CEFHAKHRASTFAS-KRWDZBQOSA-N	-1	2	493.368	4.991	50	0		JJAALM
Cc1ccc(Cl)cc1N1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cccs2)CC1	ZINC000032961874	556579353	/nfs/dbraw/zinc/57/93/53/556579353.db2.gz	XIRXEQZFBDLIBW-UHFFFAOYSA-N	-1	2	492.022	4.536	50	0		JJAALM
CN(Cc1ccccc1)c1ccc(C(=O)[O-])cc1NS(=O)(=O)c1ccc(Br)s1	ZINC000032971116	569603572	/nfs/dbraw/zinc/60/35/72/569603572.db2.gz	LURQTCPMEBYPAW-UHFFFAOYSA-N	-1	2	481.393	4.646	50	0		JJAALM
O=C([O-])c1cc(NS(=O)(=O)c2ccc(Cl)s2)cnc1N1CCC(Cc2ccccc2)CC1	ZINC000035397245	569687944	/nfs/dbraw/zinc/68/79/44/569687944.db2.gz	BLTFNPLTUVLXQE-UHFFFAOYSA-N	-1	2	492.022	4.755	50	0		JJAALM
O=C([O-])[C@H](CC(=O)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1)c1ccccc1	ZINC000012630809	195063014	/nfs/dbraw/zinc/06/30/14/195063014.db2.gz	CEFHAKHRASTFAS-QGZVFWFLSA-N	-1	2	493.368	4.991	50	0		JJAALM
O=C([O-])c1ccc(N2CCC(Cc3ccccc3)CC2)c(NS(=O)(=O)c2cc(F)ccc2F)c1	ZINC000033253838	526374166	/nfs/dbraw/zinc/37/41/66/526374166.db2.gz	BGCSSPRCEBOZAV-UHFFFAOYSA-N	-1	2	486.540	4.923	50	0		JJAALM
CCCN(CCC)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1C(=O)[O-]	ZINC000032962090	569602888	/nfs/dbraw/zinc/60/28/88/569602888.db2.gz	KDNZIAKQOWXZBJ-UHFFFAOYSA-N	-1	2	461.403	4.636	50	0		JJAALM
CCCN(CCC)c1ccc(C(=O)[O-])cc1NS(=O)(=O)c1ccc(Br)s1	ZINC000032971119	569603637	/nfs/dbraw/zinc/60/36/37/569603637.db2.gz	JPFAGYPTJUABHG-UHFFFAOYSA-N	-1	2	461.403	4.636	50	0		JJAALM
CCCCN(CC)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1C(=O)[O-]	ZINC000032962127	569602916	/nfs/dbraw/zinc/60/29/16/569602916.db2.gz	DOVYZPOUBIASMV-UHFFFAOYSA-N	-1	2	461.403	4.636	50	0		JJAALM
Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)o1	ZINC000095471143	569723469	/nfs/dbraw/zinc/72/34/69/569723469.db2.gz	DOOWRNVPEIRISE-MHWRWJLKSA-N	-1	2	457.269	4.721	50	0		JJAALM
C[C@@H]1CCc2cc(F)cc3c([O-])c(CCc4c(O)c5cc(F)cc6c5n(c4=O)[C@H](C)CC6)c(=O)n1c23	ZINC000253396575	570096129	/nfs/dbraw/zinc/09/61/29/570096129.db2.gz	BEAGMBWXZFJQQC-ZIAGYGMSSA-N	-1	2	492.522	4.805	50	0		JJAALM
C[C@@H]1CCc2cc(F)cc3c([O-])c(Cc4c(O)c5cc(F)cc6c5n(c4=O)[C@H](C)CC6)c(=O)n1c23	ZINC000006298960	194424190	/nfs/dbraw/zinc/42/41/90/194424190.db2.gz	GTKRFPJKUIWEMM-CHWSQXEVSA-N	-1	2	478.495	4.611	50	0		JJAALM
CCN(Cc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-]	ZINC000058013921	195362526	/nfs/dbraw/zinc/36/25/26/195362526.db2.gz	OBKGOGLMKWRBTM-UHFFFAOYSA-N	-1	2	450.969	4.927	50	0		JJAALM
O=C([O-])c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)cc1	ZINC000002217711	554098856	/nfs/dbraw/zinc/09/88/56/554098856.db2.gz	YXNMKLBKSSVUBF-UHFFFAOYSA-N	-1	2	499.346	4.635	50	0		JJAALM
Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(Cl)ccc2C(=O)[O-])cc1	ZINC000002359728	554165379	/nfs/dbraw/zinc/16/53/79/554165379.db2.gz	BLSBXWMLCIARSK-UHFFFAOYSA-N	-1	2	468.922	4.834	50	0		JJAALM
O=C([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)c1	ZINC000015905770	556062776	/nfs/dbraw/zinc/06/27/76/556062776.db2.gz	DYDMYLAVYPADCR-UHFFFAOYSA-N	-1	2	465.314	4.745	50	0		JJAALM
CN(Cc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1C(=O)[O-]	ZINC000063601000	569615706	/nfs/dbraw/zinc/61/57/06/569615706.db2.gz	KIGJOJTZDVKYJT-UHFFFAOYSA-N	-1	2	481.393	4.646	50	0		JJAALM
Cn1c(=O)c(C(c2ccccc2Cl)c2c(O)c3ccccc3n(C)c2=O)c([O-])c2ccccc21	ZINC000018199518	556306808	/nfs/dbraw/zinc/30/68/08/556306808.db2.gz	YJJHVQKGWALAGD-UHFFFAOYSA-N	-1	2	472.928	4.635	50	0		JJAALM
COc1ccc([C@@H]2c3c([nH]nc3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)c(OC)c1	ZINC000008595561	562943926	/nfs/dbraw/zinc/94/39/26/562943926.db2.gz	YMJLVWURSFGNGP-XMMPIXPASA-N	-1	2	455.470	4.542	50	0		JJAALM
O=C([O-])c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000003104104	194226153	/nfs/dbraw/zinc/22/61/53/194226153.db2.gz	YBOUYLUMQAUZIL-UHFFFAOYSA-N	-1	2	454.895	4.526	50	0		JJAALM