smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCC(=O)[O-])c(OC)c3)C2=O)cc1	ZINC000002085935	551755693	/nfs/dbraw/zinc/75/56/93/551755693.db2.gz	OOHOTHYBLCDOCW-VGOFMYFVSA-N	-2	0	505.277	2.596	50	0		KFAARL
COc1cc(OC)c(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-]	ZINC000002865660	552205196	/nfs/dbraw/zinc/20/51/96/552205196.db2.gz	ZWZYMIYZZHSEOS-UHFFFAOYSA-N	-4	0	536.540	2.702	50	0		KFAARL
O=C([O-])c1cccc(-n2c(=O)c3c(c2=O)c(Cl)c2c(=O)n(-c4cccc(C(=O)[O-])c4)c(=O)c2c3Cl)c1	ZINC000003142991	552295435	/nfs/dbraw/zinc/29/54/35/552295435.db2.gz	BACJCHMTOXONNT-UHFFFAOYSA-N	-2	0	525.256	2.594	50	0		KFAARL
COc1cc(OC)c(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1	ZINC000003181281	552300626	/nfs/dbraw/zinc/30/06/26/552300626.db2.gz	CSEWGNILBDVHHT-UHFFFAOYSA-N	-4	0	536.540	2.702	50	0		KFAARL
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1OC	ZINC000003329647	552358811	/nfs/dbraw/zinc/35/88/11/552358811.db2.gz	UOQLYYHJMZEIQC-IZZDOVSWSA-N	-2	0	510.590	2.777	50	0		KFAARL
CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1	ZINC000003941829	552423393	/nfs/dbraw/zinc/42/33/93/552423393.db2.gz	MLBVMOWEQCZNCC-OEMFJLHTSA-N	-2	0	585.616	2.520	50	0	fda	KFAARL
O=C([O-])c1cc(N2C(=O)c3ccc(S(=O)(=O)c4ccc5c(c4)C(=O)N(c4ccc(O)c(C(=O)[O-])c4)C5=O)cc3C2=O)ccc1O	ZINC000004066129	552432456	/nfs/dbraw/zinc/43/24/56/552432456.db2.gz	MLLZIFHCIPMPGB-UHFFFAOYSA-N	-2	0	628.527	2.928	50	0		KFAARL
O=C([O-])c1c(I)cc(I)c([O-])c1I	ZINC000004118743	552438967	/nfs/dbraw/zinc/43/89/67/552438967.db2.gz	GIAVHGFPMPSIFI-UHFFFAOYSA-N	-2	0	515.810	2.904	50	0	in-vitro	KFAARL
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000004262459	552454391	/nfs/dbraw/zinc/45/43/91/552454391.db2.gz	UVBUBMSSQKOIBE-DSLOAKGESA-N	-3	0	721.838	2.564	50	0	biogenic,in-vitro	KFAARL
Cc1ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc2cc3cc(-c4ncc(C(=O)[O-])o4)oc3cc2N(CC(=O)[O-])CC(=O)[O-])c1	ZINC000004517624	552462378	/nfs/dbraw/zinc/46/23/78/552462378.db2.gz	YFHXZQPUBCBNIP-UHFFFAOYSA-N	-5	0	641.542	2.503	50	0	in-vitro	KFAARL
CCCCC/C=C/C/C=C/C=C/C=C/[C@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H](O)CCCC(=O)[O-]	ZINC000004556714	552467261	/nfs/dbraw/zinc/46/72/61/552467261.db2.gz	GWNVDXQDILPJIG-PTKIJVEMSA-N	-2	0	625.785	2.777	50	0	in-vitro	KFAARL
CCCCC/C=C/C/C=C/C=C/C=C/[C@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000004556716	552467167	/nfs/dbraw/zinc/46/71/67/552467167.db2.gz	GWNVDXQDILPJIG-BXXCDPIPSA-N	-2	0	625.785	2.777	50	0		KFAARL
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2cccc(NC(=O)[N-]S(=O)(=O)c3ccc(C)cc3)n2)cc1	ZINC000006184277	552562923	/nfs/dbraw/zinc/56/29/23/552562923.db2.gz	VZADBTZVFQVNEY-UHFFFAOYSA-N	-2	0	503.562	2.719	50	0		KFAARL
COc1ccc(OC)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1	ZINC000006235158	552572040	/nfs/dbraw/zinc/57/20/40/552572040.db2.gz	AEWMGJJHGVSMBL-AEFFLSMTSA-N	-2	0	525.583	2.988	50	0		KFAARL
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)CCCCCCCC(=O)Nc2ccc(S(=O)(=O)[N-]C(C)=O)cc2)cc1	ZINC000008399039	553000338	/nfs/dbraw/zinc/00/03/38/553000338.db2.gz	ZLGHXFACCJUOLO-UHFFFAOYSA-N	-2	0	580.685	2.644	50	0		KFAARL
O=C(Oc1c(I)cc(S(=O)(=O)[O-])c2cccnc21)C(=O)Oc1c(I)cc(S(=O)(=O)[O-])c2cccnc21	ZINC000008452187	553063108	/nfs/dbraw/zinc/06/31/08/553063108.db2.gz	HREGOYCRSNKCFD-UHFFFAOYSA-N	-2	0	756.246	2.997	50	0		KFAARL
Cn1c([O-])c(C(c2ccc(C(F)(F)F)cc2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000008452799	553064668	/nfs/dbraw/zinc/06/46/68/553064668.db2.gz	YVMNNLRFAKBDHN-UHFFFAOYSA-N	-2	0	500.524	2.830	50	0		KFAARL
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O	ZINC000008577171	553078445	/nfs/dbraw/zinc/07/84/45/553078445.db2.gz	LMADZBIAOYLZDD-GOTSBHOMSA-N	-3	0	571.608	2.764	50	0	in-vitro	KFAARL
O=C([O-])c1ccccc1[S@](=O)c1cc(C(=O)[O-])c([S@](=O)c2ccccc2C(=O)[O-])cc1C(=O)[O-]	ZINC000008648611	553107031	/nfs/dbraw/zinc/10/70/31/553107031.db2.gz	AFWAIPSUVRLDSG-AQOUDTPCSA-N	-4	0	502.478	2.813	50	0		KFAARL
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000009033643	553201747	/nfs/dbraw/zinc/20/17/47/553201747.db2.gz	ZNPMAJFFZNNVII-XWPMQBAESA-N	-2	0	500.592	2.730	50	0	biogenic	KFAARL
COC(=O)c1c(=O)c2ccc(C(=O)[O-])cc2[n-]c1SCC(=O)NCCc1ccc(OC)c(OC)c1	ZINC000009941747	553319508	/nfs/dbraw/zinc/31/95/08/553319508.db2.gz	UWSCNZKCDYPCCF-UHFFFAOYSA-N	-2	0	500.529	2.893	50	0		KFAARL
O=C([O-])c1ccccc1[S@@](=O)c1cc(C(=O)[O-])c([S@](=O)c2ccccc2C(=O)[O-])cc1C(=O)[O-]	ZINC000012367585	553359644	/nfs/dbraw/zinc/35/96/44/553359644.db2.gz	AFWAIPSUVRLDSG-HEVIKAOCSA-N	-4	0	502.478	2.813	50	0		KFAARL
CCO[P@](=O)([O-])c1cccc(OCCOCCOCCOc2cccc([P@@](=O)([O-])OCC)c2)c1	ZINC000012411277	553363374	/nfs/dbraw/zinc/36/33/74/553363374.db2.gz	JETCBKLROCZXFQ-UHFFFAOYSA-N	-2	0	518.436	2.872	50	0		KFAARL
CCN(CC)S(=O)(=O)c1ccc(C)c([N-]S(=O)(=O)c2cc(/C=C/C(=O)[O-])cc(OC)c2OC)c1	ZINC000012546641	553391546	/nfs/dbraw/zinc/39/15/46/553391546.db2.gz	JRZBNJXTGNHTDM-PKNBQFBNSA-N	-2	0	512.606	2.941	50	0		KFAARL
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000012661562	553412187	/nfs/dbraw/zinc/41/21/87/553412187.db2.gz	ZNPMAJFFZNNVII-YJYFYFTNSA-N	-2	0	500.592	2.730	50	0	biogenic	KFAARL
CCn1c2ccc(S(=O)(=O)[O-])cc2s/c1=N/N=c1/sc2cc(S(=O)(=O)[O-])ccc2n1CC	ZINC000013509865	553467091	/nfs/dbraw/zinc/46/70/91/553467091.db2.gz	ZTOJFFHGPLIVKC-XPWSMXQVSA-N	-2	0	514.632	2.669	50	0	in-vitro	KFAARL
CCOc1ccc(C(c2c([O-])nc3n(c2=O)CCCS3)c2c([O-])nc3n(c2=O)CCCS3)cc1	ZINC000013773618	553489546	/nfs/dbraw/zinc/48/95/46/553489546.db2.gz	PGMPTZWXMXCPBJ-UHFFFAOYSA-N	-2	0	500.602	2.782	50	0		KFAARL
COc1ccc(S(=O)(=O)N2CCCCC2)cc1[N-]S(=O)(=O)c1cc(/C=C/C(=O)[O-])ccc1OC	ZINC000014092822	553500449	/nfs/dbraw/zinc/50/04/49/553500449.db2.gz	XKTXHZHIMAXVQH-YRNVUSSQSA-N	-2	0	510.590	2.777	50	0		KFAARL
CCn1c(=O)c(C(c2ccc(OC)c(O)c2)c2c([O-])nc(SC)n(CC)c2=O)c([O-])nc1SC	ZINC000017242717	553591291	/nfs/dbraw/zinc/59/12/91/553591291.db2.gz	QQXZMXPOWNPTSV-UHFFFAOYSA-N	-2	0	506.606	2.589	50	0		KFAARL
O=C([O-])c1ccccc1[S@](=O)c1cc(C(=O)[O-])c([S@@](=O)c2ccccc2C(=O)[O-])cc1C(=O)[O-]	ZINC000018192671	553608374	/nfs/dbraw/zinc/60/83/74/553608374.db2.gz	AFWAIPSUVRLDSG-KKLWWLSJSA-N	-4	0	502.478	2.813	50	0		KFAARL
Cc1ccc(S(=O)(=O)[N-]C(=O)NCCCCCCNC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000019898881	553632598	/nfs/dbraw/zinc/63/25/98/553632598.db2.gz	NPPPLMSXWLQNLW-UHFFFAOYSA-N	-2	0	510.638	2.540	50	0		KFAARL
CC(C)(C)c1ccc(S(=O)(=O)[N-]NC(=S)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1	ZINC000020468241	553657018	/nfs/dbraw/zinc/65/70/18/553657018.db2.gz	HDIFVSAQHSQIOV-UHFFFAOYSA-N	-2	0	520.662	2.755	50	0		KFAARL
O=S(=O)([O-])CCCOc1cc(Br)c(OCCCS(=O)(=O)[O-])cc1Br	ZINC000025758923	571360704	/nfs/dbraw/zinc/36/07/04/571360704.db2.gz	DYYIQBUELHEEFV-UHFFFAOYSA-N	-2	0	512.194	2.525	50	0		KFAARL
COc1cc(/C=C\C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1OC	ZINC000033480126	1059453357	/nfs/dbraw/zinc/45/33/57/1059453357.db2.gz	UOQLYYHJMZEIQC-WDZFZDKYSA-N	-2	0	510.590	2.777	50	0		KFAARL
CCN(CC)S(=O)(=O)c1ccc(C)c([N-]S(=O)(=O)c2cc(/C=C\C(=O)[O-])cc(OC)c2OC)c1	ZINC000033481753	1059453315	/nfs/dbraw/zinc/45/33/15/1059453315.db2.gz	JRZBNJXTGNHTDM-LUAWRHEFSA-N	-2	0	512.606	2.941	50	0		KFAARL
CCO[P@](=O)([O-])c1ccccc1OCCOCCOCCOCCOc1ccccc1[P@@](=O)([O-])OCC	ZINC000068592349	553592271	/nfs/dbraw/zinc/59/22/71/553592271.db2.gz	LORCEHUPDMMUII-UHFFFAOYSA-N	-2	0	562.489	2.889	50	0		KFAARL
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]34COC(=O)CCC(=O)[O-])[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000070665180	553595748	/nfs/dbraw/zinc/59/57/48/553595748.db2.gz	PORLQGCIBQPFNX-LZPODERTSA-N	-2	0	606.665	2.523	50	0	biogenic	KFAARL
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000070673282	553603454	/nfs/dbraw/zinc/60/34/54/553603454.db2.gz	WYUHHNBNAWYJMG-DDUCYXILSA-N	-2	0	599.725	2.871	50	0		KFAARL
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000070673291	553603581	/nfs/dbraw/zinc/60/35/81/553603581.db2.gz	WYUHHNBNAWYJMG-CJAHSVHJSA-N	-2	0	599.725	2.871	50	0		KFAARL
O=C([O-])CN(CC(=O)[O-])c1ccc(Br)cc1OCCOc1cc(Br)ccc1N(CC(=O)[O-])CC(=O)[O-]	ZINC000087520331	553693376	/nfs/dbraw/zinc/69/33/76/553693376.db2.gz	KCTRRYZOCJDOTC-UHFFFAOYSA-N	-4	0	634.230	2.621	50	0	in-vitro	KFAARL
O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1cccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)n1	ZINC000097949022	553798759	/nfs/dbraw/zinc/79/87/59/553798759.db2.gz	OUFCELQZNXGVPU-UHFFFAOYSA-N	-2	0	631.656	2.768	50	0		KFAARL
COc1cc(C(=O)N/C(=C/c2ccc(Br)cc2)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc(OC)c1OC	ZINC000097956067	553836080	/nfs/dbraw/zinc/83/60/80/553836080.db2.gz	GLABYXBNJDEGBN-KFXAOSDLSA-N	-2	0	565.373	2.680	50	0		KFAARL
COc1cc(C(=O)N/C(=C/c2ccc(Br)cc2)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc(OC)c1OC	ZINC000097956068	553836079	/nfs/dbraw/zinc/83/60/79/553836079.db2.gz	GLABYXBNJDEGBN-FCNRDGCESA-N	-2	0	565.373	2.680	50	0		KFAARL
CC[C@@H](Cc1c(I)cc(I)c([O-])c1I)C(=O)NCC(=O)[O-]	ZINC000097976902	553973425	/nfs/dbraw/zinc/97/34/25/553973425.db2.gz	CARJRHXMKCWDMC-LURJTMIESA-N	-2	0	628.970	2.976	50	0		KFAARL
CC[C@H](Cc1c(I)cc(I)c([O-])c1I)C(=O)NCC(=O)[O-]	ZINC000097976903	553973413	/nfs/dbraw/zinc/97/34/13/553973413.db2.gz	CARJRHXMKCWDMC-ZCFIWIBFSA-N	-2	0	628.970	2.976	50	0		KFAARL
COc1ccc(S(=O)(=O)N2CCCCC2)cc1[N-]S(=O)(=O)c1cc(/C=C\C(=O)[O-])ccc1OC	ZINC000097992354	1059753337	/nfs/dbraw/zinc/75/33/37/1059753337.db2.gz	XKTXHZHIMAXVQH-XFFZJAGNSA-N	-2	0	510.590	2.777	50	0		KFAARL
O=C([O-])c1ccc2c(c1)C(=O)N(NC(=O)c1ccc(Oc3ccc(C(=O)NN4C(=O)c5ccc(C(=O)[O-])cc5C4=O)cc3)cc1)C2=O	ZINC000097994445	554031800	/nfs/dbraw/zinc/03/18/00/554031800.db2.gz	PIZUEPPZQLKUHF-UHFFFAOYSA-N	-2	0	634.513	2.757	50	0		KFAARL
CCn1c2ccc(S(=O)(=O)[O-])cc2s/c1=N\N=c1/sc2cc(S(=O)(=O)[O-])ccc2n1CC	ZINC000100043616	554192945	/nfs/dbraw/zinc/19/29/45/554192945.db2.gz	ZTOJFFHGPLIVKC-CLFAGFIQSA-N	-2	0	514.632	2.669	50	0	in-vitro	KFAARL
Cc1ccc(-n2c([O-])c(C(c3ccncc3)[C@@H]3C(=O)N=C([O-])N(c4ccc(C)cc4)C3=O)c(=O)[nH]c2=O)cc1	ZINC000100313811	554302174	/nfs/dbraw/zinc/30/21/74/554302174.db2.gz	VHHSZSIZEYUING-FGZHOGPDSA-N	-2	0	525.521	2.580	50	0		KFAARL
Cc1ccc(-n2c([O-])c(C(c3ccncc3)[C@H]3C(=O)N=C([O-])N(c4ccc(C)cc4)C3=O)c(=O)[nH]c2=O)cc1	ZINC000100313821	554302008	/nfs/dbraw/zinc/30/20/08/554302008.db2.gz	VHHSZSIZEYUING-VXKWHMMOSA-N	-2	0	525.521	2.580	50	0		KFAARL
O=C([O-])c1ccc(-n2c(=O)c3c(c2=O)c(Cl)c2c(=O)n(-c4ccc(C(=O)[O-])cc4)c(=O)c2c3Cl)cc1	ZINC000100327345	1059002120	/nfs/dbraw/zinc/00/21/20/1059002120.db2.gz	YQMLQPBEZRBBCE-UHFFFAOYSA-N	-2	0	525.256	2.594	50	0		KFAARL
COc1ccc(/C=C(/NC(=O)c2ccccc2Br)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(OC)c1	ZINC000100563924	554419158	/nfs/dbraw/zinc/41/91/58/554419158.db2.gz	WXWKMJGTWNGDHK-SZLZGVTBSA-N	-2	0	535.347	2.671	50	0		KFAARL
COc1ccc(/C=C(/NC(=O)c2ccccc2Br)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c(OC)c1	ZINC000100563928	554419212	/nfs/dbraw/zinc/41/92/12/554419212.db2.gz	WXWKMJGTWNGDHK-AUUUKSDWSA-N	-2	0	535.347	2.671	50	0		KFAARL
O=C([O-])CCCCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NCCCCCC(=O)[O-])ccc1-2	ZINC000100726986	554457531	/nfs/dbraw/zinc/45/75/31/554457531.db2.gz	KOMJGVIANLPDHB-UHFFFAOYSA-N	-2	0	566.654	2.745	50	0		KFAARL
CC(C)(C)NC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cccs4)ccc3n2)CC1	ZINC000101733172	554833487	/nfs/dbraw/zinc/83/34/87/554833487.db2.gz	HRZYDGCQCQWUKV-UHFFFAOYSA-N	-2	0	531.660	2.832	50	0		KFAARL
CC(C)NC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1	ZINC000101910077	554849483	/nfs/dbraw/zinc/84/94/83/554849483.db2.gz	ADOXWNDEBNFFCP-UHFFFAOYSA-N	-2	0	547.584	2.659	50	0		KFAARL
CCCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cccs4)ccc3n2)CC1	ZINC000102314332	554910537	/nfs/dbraw/zinc/91/05/37/554910537.db2.gz	UMPJMHIIMRSBSL-UHFFFAOYSA-N	-2	0	531.660	2.834	50	0		KFAARL
CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1	ZINC000102314721	554911141	/nfs/dbraw/zinc/91/11/41/554911141.db2.gz	GZCVGBDTSKIVCC-UHFFFAOYSA-N	-2	0	547.584	2.660	50	0		KFAARL
O=C([O-])[C@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)c1ccco1	ZINC000109995436	571430489	/nfs/dbraw/zinc/43/04/89/571430489.db2.gz	QYMFQQASNBJPDL-JTQLQIEISA-N	-2	0	527.052	2.620	50	0		KFAARL
O=C([O-])[C@@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)c1ccco1	ZINC000109995439	571430516	/nfs/dbraw/zinc/43/05/16/571430516.db2.gz	QYMFQQASNBJPDL-SNVBAGLBSA-N	-2	0	527.052	2.620	50	0		KFAARL
CSCC[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-][C@@H](CCSC)C(=O)[O-])C(=O)[O-]	ZINC000135743656	571448918	/nfs/dbraw/zinc/44/89/18/571448918.db2.gz	KWZGCXQZAUJSHG-YUMQZZPRSA-N	-4	0	602.469	2.808	50	0		KFAARL
CSCC[C@@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-][C@@H](CCSC)C(=O)[O-])C(=O)[O-]	ZINC000135743704	571448914	/nfs/dbraw/zinc/44/89/14/571448914.db2.gz	KWZGCXQZAUJSHG-OCAPTIKFSA-N	-4	0	602.469	2.808	50	0		KFAARL
CSCC[C@@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-][C@H](CCSC)C(=O)[O-])C(=O)[O-]	ZINC000135743746	571448920	/nfs/dbraw/zinc/44/89/20/571448920.db2.gz	KWZGCXQZAUJSHG-HTQZYQBOSA-N	-4	0	602.469	2.808	50	0		KFAARL
O=C([O-])c1cc(C(=O)[O-])cc(N2C(=O)c3ccc(S(=O)(=O)c4ccc5c(c4)C(=O)N(c4cc(C(=O)[O-])cc(C(=O)[O-])c4)C5=O)cc3C2=O)c1	ZINC000150397783	571477048	/nfs/dbraw/zinc/47/70/48/571477048.db2.gz	LZQXXQGQFMMFNX-UHFFFAOYSA-N	-4	0	684.547	2.913	50	0		KFAARL
O=C([O-])c1ccccc1-n1c(=O)c2c(c1=O)c(Br)c1c(=O)n(-c3ccccc3C(=O)[O-])c(=O)c1c2Br	ZINC000150405980	571479398	/nfs/dbraw/zinc/47/93/98/571479398.db2.gz	KJBJVUVEBKUPLJ-UHFFFAOYSA-N	-2	0	614.158	2.812	50	0		KFAARL
O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(S(=O)(=O)c3ccc(N4C(=O)c5ccc(C(=O)[O-])cc5C4=O)c([O-])c3)cc1[O-])C2=O	ZINC000150491140	1059763915	/nfs/dbraw/zinc/76/39/15/1059763915.db2.gz	HPTWXSUJHIMJOY-UHFFFAOYSA-N	-3	0	628.527	2.928	50	0		KFAARL
CCCCC/C=C/C/C=C/C=C/C=C/[C@H](SC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000169692094	571558661	/nfs/dbraw/zinc/55/86/61/571558661.db2.gz	GWNVDXQDILPJIG-LAQPPMHDSA-N	-2	0	625.785	2.777	50	0		KFAARL
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@H]12	ZINC000244692013	572199929	/nfs/dbraw/zinc/19/99/29/572199929.db2.gz	JMXRYIGHKWRUFH-JLQCGNNKSA-N	-2	0	586.553	2.524	50	0		KFAARL
CCCCC/C=C/C/C=C/C=C/C=C/[C@H](SC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H](O)CCCC(=O)[O-]	ZINC000248246055	572256978	/nfs/dbraw/zinc/25/69/78/572256978.db2.gz	GWNVDXQDILPJIG-GDZVZFRVSA-N	-2	0	625.785	2.777	50	0		KFAARL
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](OC(=O)CCC(=O)[O-])CC[C@]34COC(=O)CCC(=O)[O-])[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000253487754	572290799	/nfs/dbraw/zinc/29/07/99/572290799.db2.gz	PORLQGCIBQPFNX-NTQNHHJNSA-N	-2	0	606.665	2.523	50	0		KFAARL
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](OC(=O)CCC(=O)[O-])CC[C@]34COC(=O)CCC(=O)[O-])[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	ZINC000253487756	572290751	/nfs/dbraw/zinc/29/07/51/572290751.db2.gz	PORLQGCIBQPFNX-SVSWAYFESA-N	-2	0	606.665	2.523	50	0		KFAARL
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](OC(=O)CCC(=O)[O-])CC[C@]34COC(=O)CCC(=O)[O-])[C@]1(O)CC[C@H]2C1=CC(=O)OC1	ZINC000253522745	572297717	/nfs/dbraw/zinc/29/77/17/572297717.db2.gz	PORLQGCIBQPFNX-HEIBBSBHSA-N	-2	0	606.665	2.523	50	0		KFAARL
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](OC(=O)CCC(=O)[O-])CC[C@]34COC(=O)CCC(=O)[O-])[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000253522746	572297711	/nfs/dbraw/zinc/29/77/11/572297711.db2.gz	PORLQGCIBQPFNX-OFQZEYTCSA-N	-2	0	606.665	2.523	50	0		KFAARL
C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](OC(=O)CCC(=O)[O-])CC[C@]34COC(=O)CCC(=O)[O-])[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	ZINC000253530231	572298209	/nfs/dbraw/zinc/29/82/09/572298209.db2.gz	PORLQGCIBQPFNX-AORGGDQBSA-N	-2	0	606.665	2.523	50	0		KFAARL
C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](OC(=O)CCC(=O)[O-])CC[C@]34COC(=O)CCC(=O)[O-])[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	ZINC000253530232	572298215	/nfs/dbraw/zinc/29/82/15/572298215.db2.gz	PORLQGCIBQPFNX-IAWYDSFASA-N	-2	0	606.665	2.523	50	0		KFAARL
C[C@@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](OC(=O)CCC(=O)[O-])CC[C@]34COC(=O)CCC(=O)[O-])[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	ZINC000253530233	572298213	/nfs/dbraw/zinc/29/82/13/572298213.db2.gz	PORLQGCIBQPFNX-VNAMCHHZSA-N	-2	0	606.665	2.523	50	0		KFAARL
CCn1c2ccc(S(=O)(=O)[O-])cc2sc1=NN=c1sc2cc(S(=O)(=O)[O-])ccc2n1CC	ZINC000263621361	572132095	/nfs/dbraw/zinc/13/20/95/572132095.db2.gz	ZTOJFFHGPLIVKC-UHFFFAOYSA-N	-2	0	514.632	2.669	50	0	in-vitro	KFAARL
COc1ccc([C@@H](CC(=O)Nc2ccc(C(=O)NCC(=O)[O-])cc2)c2c([O-])cc(C)oc2=O)c(OC)c1OC	ZINC000524730452	1059008842	/nfs/dbraw/zinc/00/88/42/1059008842.db2.gz	JOYDMNWJBUHQIR-GOSISDBHSA-N	-2	0	540.525	2.655	50	0		KFAARL
COc1ccc([C@H](CC(=O)Nc2ccc(C(=O)NCC(=O)[O-])cc2)c2c([O-])cc(C)oc2=O)c(OC)c1OC	ZINC000524730453	1059008900	/nfs/dbraw/zinc/00/89/00/1059008900.db2.gz	JOYDMNWJBUHQIR-SFHVURJKSA-N	-2	0	540.525	2.655	50	0		KFAARL
COc1ccc([C@@H](CC(=O)Nc2ccc(C(=O)NCC(=O)[O-])cc2)c2c(=O)cc(C)oc2[O-])c(OC)c1OC	ZINC000888089898	1059077171	/nfs/dbraw/zinc/07/71/71/1059077171.db2.gz	OLSRKKVEPIVIEE-GOSISDBHSA-N	-2	0	540.525	2.655	50	0		KFAARL
COc1ccc([C@H](CC(=O)Nc2ccc(C(=O)NCC(=O)[O-])cc2)c2c(=O)cc(C)oc2[O-])c(OC)c1OC	ZINC000888089899	1059077104	/nfs/dbraw/zinc/07/71/04/1059077104.db2.gz	OLSRKKVEPIVIEE-SFHVURJKSA-N	-2	0	540.525	2.655	50	0		KFAARL