smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(OC[C@H](O)Cn2c(N=NC(C)=CCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000001108099	551610536	/nfs/dbraw/zinc/61/05/36/551610536.db2.gz	ILTDGNZRCHTIIA-XHXNECOTSA-N	0	0	504.547	2.373	10	30		KEEERN
Cc1ccc(S(=O)(=O)OC[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1	ZINC000001683996	551689398	/nfs/dbraw/zinc/68/93/98/551689398.db2.gz	ORNJEIYICYPRDK-VNXMGFANSA-N	0	0	528.601	2.020	10	30		KEEERN
O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H]1CO1	ZINC000003925361	561686407	/nfs/dbraw/zinc/68/64/07/561686407.db2.gz	GXVXXETYXSPSOA-UFEOFEBPSA-N	0	0	602.732	2.239	10	30	in-vivo	KEEERN
COc1ccc(OC[C@@H](O)Cn2c(N=NC(C)c3ccc(Cl)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000005295831	552496501	/nfs/dbraw/zinc/49/65/01/552496501.db2.gz	OYTUANYUGPEYBO-QWKVUHSCSA-N	0	0	512.954	2.361	10	30		KEEERN
COc1ccc(OC[C@H](O)Cn2c(N=NC(C)c3ccc(Cl)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000005295836	552496488	/nfs/dbraw/zinc/49/64/88/552496488.db2.gz	OYTUANYUGPEYBO-RYPKJOHWSA-N	0	0	512.954	2.361	10	30		KEEERN
COc1ccc(OC[C@@H](O)Cn2c(N=NC(C)=CCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000006014639	552518732	/nfs/dbraw/zinc/51/87/32/552518732.db2.gz	ILTDGNZRCHTIIA-MFUYCZQESA-N	0	0	504.547	2.373	10	30		KEEERN
CC(=O)c1cc2c(cc1NC(=O)CSc1nnc3n(N=Cc4ccccc4[N+](=O)[O-])cnn13)OCO2	ZINC000020310683	553637537	/nfs/dbraw/zinc/63/75/37/553637537.db2.gz	ZZJGAPIBDOFXHV-GZIVZEMBSA-N	0	0	508.476	2.378	10	30		KEEERN
CN(C)c1ccc(C=[NH+][N-]c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(Cl)cc2)cc1	ZINC000048555115	554322564	/nfs/dbraw/zinc/32/25/64/554322564.db2.gz	HEQCUEYDTMSOGJ-KZSFWESRSA-N	0	0	511.970	2.029	10	30		KEEERN
CN(C)c1ccc(C=[NH+][N-]c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2)cc1	ZINC000048555120	554322587	/nfs/dbraw/zinc/32/25/87/554322587.db2.gz	HEQCUEYDTMSOGJ-FMOWSKJYSA-N	0	0	511.970	2.029	10	30		KEEERN
C/C(=N/OCC(=O)O[C@H](C)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)c1ccc2c(c1)OCO2	ZINC000059485838	193901434	/nfs/dbraw/zinc/90/14/34/193901434.db2.gz	OCSMQVFUWUPZGX-MKCIMWKDSA-N	0	0	505.549	2.285	10	30		KEEERN
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)Oc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1	ZINC000072399438	553651201	/nfs/dbraw/zinc/65/12/01/553651201.db2.gz	XOQZGRUKPCANAL-IZVMNLJQSA-N	0	0	588.683	2.144	10	30	in-vitro	KEEERN
O=C(CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O	ZINC000072399448	553651215	/nfs/dbraw/zinc/65/12/15/553651215.db2.gz	UIHQNXWSOQGALQ-MKGJDZFWSA-N	0	0	680.869	2.349	10	30	in-vitro	KEEERN
CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)ON1C(=O)CCC1=O	ZINC000072399484	553651182	/nfs/dbraw/zinc/65/11/82/553651182.db2.gz	FIYZGAUPFFOJCA-LFYAFONDSA-N	0	0	682.841	2.176	10	30	in-vitro	KEEERN
COC(=O)[C@H]1O[C@@H](Oc2ccc([C@@H](C#N)C3(O)CCCCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077300495	553660187	/nfs/dbraw/zinc/66/01/87/553660187.db2.gz	NYWMHDNYLGDOGH-SWHDHMNDSA-N	0	0	547.557	2.061	10	30	in-vitro	KEEERN
COC(=O)[C@H]1O[C@@H](Oc2ccc([C@H](C#N)C3(O)CCCCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077300498	553660243	/nfs/dbraw/zinc/66/02/43/553660243.db2.gz	NYWMHDNYLGDOGH-IKCYPONRSA-N	0	0	547.557	2.061	10	30	in-vitro	KEEERN
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@]3(COS(=O)(=O)c4ccc(C)cc4)OC(C)(C)O[C@H]3[C@@H]2O)cc1	ZINC000077301442	553661318	/nfs/dbraw/zinc/66/13/18/553661318.db2.gz	RWMGKKKBAWACGX-KGSLCBSSSA-N	0	0	528.601	2.022	10	30	in-vitro	KEEERN
C=CCO[C@@H]1[C@@H](NC(C)=O)[C@H](OC)O[C@H](COCc2ccccc2)[C@H]1O[C@@H]1O[C@H](COCc2ccccc2)[C@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000077302529	553661741	/nfs/dbraw/zinc/66/17/41/553661741.db2.gz	AKMNBGCBZAVJTF-MMBRVRMOSA-N	0	0	701.766	2.202	10	30	in-vitro	KEEERN
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]23[C@@H](/C=C/C[C@H](C)C(=O)[C@](C)(O)[C@H]2O[C@H]2[C@H]3OC(C)=O)[C@@H]1O	ZINC000084154467	560045744	/nfs/dbraw/zinc/04/57/44/560045744.db2.gz	WHJRAYUHVRYTTH-JFOKILBBSA-N	0	0	523.626	2.128	10	30	biogenic,in-vitro	KEEERN
C=C1C[C@@]2(O)[C@@H]3CC[C@@]4(C)[C@@H]5C=CC(=O)OC[C@]5([C@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@]2(C(=O)OC)O[C@H]12	ZINC000085645095	562753328	/nfs/dbraw/zinc/75/33/28/562753328.db2.gz	VKDXHXWBOARFPD-AXEIZHLISA-N	0	0	788.840	2.454	10	30	in-vitro	KEEERN
C=C1C[C@@]2(O)[C@@H]3CC[C@@]4(C)[C@@H]5C=CC(=O)OC[C@]5([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@]2(C(=O)OC)O[C@H]12	ZINC000085645098	562753330	/nfs/dbraw/zinc/75/33/30/562753330.db2.gz	VKDXHXWBOARFPD-TVMKDUJHSA-N	0	0	788.840	2.454	10	30	in-vivo	KEEERN
C=C(CO[C@H]1[C@H](NC(C)=O)[C@H](OCC#Cc2ccc(O)c(C(=O)OC)c2)O[C@H]2CO[C@@H](c3ccccc3)O[C@H]21)C(=O)OCC	ZINC000100032356	554186837	/nfs/dbraw/zinc/18/68/37/554186837.db2.gz	FDFWTDBKYXIHJM-JKVKBUBOSA-N	0	0	609.628	2.395	10	30		KEEERN
C=C(CO[C@H]1[C@H](NC(C)=O)[C@H](OCC#Cc2ccc(O)c(C(=O)OC)c2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21)C(=O)OCC	ZINC000100032362	554186870	/nfs/dbraw/zinc/18/68/70/554186870.db2.gz	FDFWTDBKYXIHJM-PWUUJYBQSA-N	0	0	609.628	2.395	10	30		KEEERN
C=C1C(=O)[C@]23C[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@H]2[C@@]1(C)[C@H](C[C@@H]3OC(C)=O)C(C)(C)[C@@H](OC(C)=O)C[C@@H]1OC(C)=O	ZINC000100058673	554197317	/nfs/dbraw/zinc/19/73/17/554197317.db2.gz	UHAGZLPOLNCLEQ-LZHSZMFSSA-N	0	0	534.602	2.292	10	30	biogenic	KEEERN
CO[C@H]1C2=CC(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](OC)C[C@@H]1C)C2=O	ZINC000101641771	562811477	/nfs/dbraw/zinc/81/14/77/562811477.db2.gz	DWFFHRSGCPBMKD-OOJAHTAHSA-N	0	0	560.644	2.059	10	30		KEEERN
COC1C=CC=C(C)C(=O)NC2=CC(=O)C(OC)C(=CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O	ZINC000102184654	554893784	/nfs/dbraw/zinc/89/37/84/554893784.db2.gz	QTQAWLPCGQOSGP-BMBHCMFXSA-N	0	0	560.644	2.408	10	30		KEEERN
COc1cc(C=Nn2cnn3c(SCC(=O)Nc4cc5c(cc4C(C)=O)OCO5)nnc23)cc(OC)c1OC	ZINC000103549553	555442739	/nfs/dbraw/zinc/44/27/39/555442739.db2.gz	DMUVJSOPBKHWRW-YCPBAFNGSA-N	0	0	553.557	2.496	10	30		KEEERN
CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(OC)C(=C[C@@H](C)C[C@@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000103565438	555450200	/nfs/dbraw/zinc/45/02/00/555450200.db2.gz	QTQAWLPCGQOSGP-NXSHVLOTSA-N	0	0	560.644	2.408	10	30	in-vitro	KEEERN
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(OC)C(=C[C@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000104567534	571381520	/nfs/dbraw/zinc/38/15/20/571381520.db2.gz	QTQAWLPCGQOSGP-SMLPPETDSA-N	0	0	560.644	2.408	10	30		KEEERN
C=CCn1c(-c2ccccc2)nn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)c1=S	ZINC000104753668	571385764	/nfs/dbraw/zinc/38/57/64/571385764.db2.gz	UGVIJZOVLNTHRT-DXHZJSNDSA-N	0	0	546.602	2.096	10	30		KEEERN
COc1ccc(OC[C@@H](O)Cn2c(N=NCc3cc(Br)ccc3OC)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000105638673	571408039	/nfs/dbraw/zinc/40/80/39/571408039.db2.gz	YZMUSORDNQWFFN-KHPGLPLVSA-N	0	0	587.431	2.099	10	30		KEEERN
COc1ccc(OC[C@H](O)Cn2c(N=NCc3cc(Br)ccc3OC)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000105638678	571408028	/nfs/dbraw/zinc/40/80/28/571408028.db2.gz	YZMUSORDNQWFFN-DXOYIPFMSA-N	0	0	587.431	2.099	10	30		KEEERN
CNC(=O)[C@@H](C)[C@H]1C(=O)C(=C([O-])C=CC(C)=C[C@@H](C)[C@H]2O[C@@]3(C)O[C@H](C=C[C@@]34CO4)[C@@H]2C)C(=O)N1[C@@H]1CC[C@H](O)[C@H](C)O1	ZINC000169363256	562864319	/nfs/dbraw/zinc/86/43/19/562864319.db2.gz	KVTPRMVXYZKLIG-NCAOFHFGSA-N	0	0	600.709	2.460	10	30	in-vivo	KEEERN
COC(=O)C(C)=CC=C[C@H](OC)[C@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H](O)[C@H](C[C@@H](C)CC1=C(OC)C(=O)C=C(N)C1=O)OC	ZINC000230080363	560036091	/nfs/dbraw/zinc/03/60/91/560036091.db2.gz	HRKSVRIGRTWRMY-ZAQYMOBOSA-N	0	0	592.686	2.410	10	30		KEEERN
COC(=O)C(C)=CC=C[C@H](OC)[C@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H](O)[C@@H](C[C@@H](C)CC1=C(OC)C(=O)C=C(N)C1=O)OC	ZINC000230080369	560036125	/nfs/dbraw/zinc/03/61/25/560036125.db2.gz	HRKSVRIGRTWRMY-OBANCUFISA-N	0	0	592.686	2.410	10	30		KEEERN
COC(=O)C(C)=CC=C[C@H](OC)[C@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H](O)[C@H](C[C@H](C)CC1=C(OC)C(=O)C=C(N)C1=O)OC	ZINC000230080374	560036083	/nfs/dbraw/zinc/03/60/83/560036083.db2.gz	HRKSVRIGRTWRMY-OKRFHFQPSA-N	0	0	592.686	2.410	10	30		KEEERN
COC(=O)C(C)=CC=C[C@H](OC)[C@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H](O)[C@@H](C[C@H](C)CC1=C(OC)C(=O)C=C(N)C1=O)OC	ZINC000230080378	560036103	/nfs/dbraw/zinc/03/61/03/560036103.db2.gz	HRKSVRIGRTWRMY-JNJZDOTNSA-N	0	0	592.686	2.410	10	30		KEEERN
C=CCOCC(C)(COCC=C)C(=O)NCCOCCOCCNC(=O)C(C)(COCC=C)COCC=C	ZINC000242701507	572199047	/nfs/dbraw/zinc/19/90/47/572199047.db2.gz	WGBZSIAMKWTSSG-UHFFFAOYSA-N	0	0	540.698	2.075	10	30		KEEERN
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@@H]12)c1csc(N)n1	ZINC000255962011	572304236	/nfs/dbraw/zinc/30/42/36/572304236.db2.gz	AFZFFLVORLEPPO-GBLCPYRJSA-N	0	0	620.735	2.298	10	30		KEEERN
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C/c3scnc3C)CS[C@@H]12)c1csc(N)n1	ZINC000255962012	572304266	/nfs/dbraw/zinc/30/42/66/572304266.db2.gz	AFZFFLVORLEPPO-KHDHOBKASA-N	0	0	620.735	2.298	10	30		KEEERN