smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C1C(=O)C(=O)C(CCCCCCCCCCCCCCC=C2C(=O)C(=O)C(C)=C([O-])C2OC(C)=O)=C([O-])C1OC(C)=O	ZINC000085738125	565169940	/nfs/dbraw/zinc/16/99/40/565169940.db2.gz	DKFZOIQHKSWVRR-UHFFFAOYSA-N	-2	2	600.705	6.440	1	30	biogenic,in-vitro	KKEFLL
O=C1NCCc2ccc(cc2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/[O-])Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(Br)c2O)C/C1=N\[O-]	ZINC000150594198	562846523	/nfs/dbraw/zinc/84/65/23/562846523.db2.gz	SAZGNQPEAAUAQY-DDTNVXSTSA-N	-2	2	940.234	7.509	1	30		KKEFLL
CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[P@@](=O)([O-])O	ZINC000049757245	562675814	/nfs/dbraw/zinc/67/58/14/562675814.db2.gz	SGMVCYAOADAKBN-YKLVYJNSSA-N	-2	2	550.673	6.530	1	30		KKEFLL
CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[P@](=O)([O-])O	ZINC000049757245	562675815	/nfs/dbraw/zinc/67/58/15/562675815.db2.gz	SGMVCYAOADAKBN-YKLVYJNSSA-N	-2	2	550.673	6.530	1	30		KKEFLL
C=C1C(=O)C(=O)C(CCCCCCCCCCCCC=C2C(=O)C(=O)C(C)=C([O-])C2OC(C)=O)=C([O-])C1OC(C)=O	ZINC000085738146	560066801	/nfs/dbraw/zinc/06/68/01/560066801.db2.gz	AVPDKIQZUGDDMG-UHFFFAOYSA-N	-2	2	572.651	5.660	1	30	biogenic,in-vitro	KKEFLL
O=C([O-])C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc43)c(C(=O)[O-])c2)CC1	ZINC000150532299	562843822	/nfs/dbraw/zinc/84/38/22/562843822.db2.gz	LICWYPXPPVXTEH-MIXAMLLLSA-N	-2	2	682.081	6.183	1	30		KKEFLL
CCCCCCCCCCCCCCCCCNc1ccc(C(O)=CC(=O)Cc2cc(C(=O)[O-])ccc2Oc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1	ZINC000150565523	562844987	/nfs/dbraw/zinc/84/49/87/562844987.db2.gz	OQMSYSXLVCBYLX-UHFFFAOYSA-N	-3	2	715.884	10.241	1	30		KKEFLL
N#Cc1ccc(S(=O)(=O)Nc2cccc([C@@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1	ZINC000100764717	562807730	/nfs/dbraw/zinc/80/77/30/562807730.db2.gz	MKFMCZXWZFBAFX-VWLOTQADSA-N	-2	2	504.608	5.219	1	30		KKEFLL
CC(C)[C@@H](C1=C([O-])c2ccccc2C1=O)c1c(O)c(C(=O)c2ccccc2)c(O)c([C@@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O	ZINC000144983360	562836824	/nfs/dbraw/zinc/83/68/24/562836824.db2.gz	AJEUANSDIAGOGR-WMPKNSHKSA-N	-2	2	630.693	7.845	1	30		KKEFLL
O=C(C1=C(c2ccc(O)c(Br)c2)/C(=C/c2ccc(O)c(Br)c2)OC1=O)c1ccc(O)c(Br)c1	ZINC000473131331	562900176	/nfs/dbraw/zinc/90/01/76/562900176.db2.gz	OTEVUALBCOCPJJ-ZBKNUEDVSA-N	-3	2	637.074	6.325	1	30		KKEFLL
O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(-c2cc(C/C(=N/[O-])C(=O)NCCc3ccc(O)c(Br)c3)cc(Br)c2O)c1)=N\[O-]	ZINC000150345724	562843181	/nfs/dbraw/zinc/84/31/81/562843181.db2.gz	XEGSWNKCRGYRFG-HEPSPIFKSA-N	-2	2	942.250	6.689	1	30		KKEFLL
O=C(C1=C(c2cc(Br)c([O-])c(Br)c2)/C(=C/c2cc(Br)c(O)c(Br)c2)OC1=O)c1cc(Br)c([O-])c(Br)c1	ZINC000150351243	562843246	/nfs/dbraw/zinc/84/32/46/562843246.db2.gz	CJOZHMMQXWACBU-YPEHOIGNSA-N	-2	2	873.762	8.613	1	30		KKEFLL
O=C(c1ccco1)C1=C(c2ccc(O)c(Br)c2)/C(=C/c2ccc(O)c(Br)c2)OC1=O	ZINC000473128619	562899939	/nfs/dbraw/zinc/89/99/39/562899939.db2.gz	CXYVEZMKARZIJF-NVMNQCDNSA-N	-2	2	532.140	5.450	1	30		KKEFLL
O=C1N/C=C\c2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/[O-])Cc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)C/C1=N\[O-]	ZINC000150345650	562843198	/nfs/dbraw/zinc/84/31/98/562843198.db2.gz	ZDBNBLMYAGHTJD-HIHPLZGUSA-N	-2	2	938.218	7.937	1	30	in-vivo	KKEFLL
CC(C)=CCC/C(C)=C/C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](C/C=C(\C)CCC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O	ZINC000150550157	562844541	/nfs/dbraw/zinc/84/45/41/562844541.db2.gz	WREZSWUOQLQNBT-CIOIVYTLSA-N	-2	2	670.931	10.785	1	30		KKEFLL
C=C1C(=O)C(=O)C(CCCCCCCCCCCCCC=C2C(=O)C(=O)C(C)=C([O-])C2OC(C)=O)=C([O-])C1OC(C)=O	ZINC000085738151	560066862	/nfs/dbraw/zinc/06/68/62/560066862.db2.gz	NTZRXIPBNHAVAU-UHFFFAOYSA-N	-2	2	586.678	6.050	1	30	biogenic,in-vitro	KKEFLL
CC(C)[C@@H](C1=C([O-])c2ccccc2C1=O)c1c(O)c(C(=O)c2ccccc2)c(O)c([C@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O	ZINC000144983156	562836779	/nfs/dbraw/zinc/83/67/79/562836779.db2.gz	AJEUANSDIAGOGR-UIOOFZCWSA-N	-2	2	630.693	7.845	1	30		KKEFLL
C=C(C)[C@@H]1CC[C@]2(C(=O)NCC[NH+](CC(=O)[O-])CC(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccc(C(=O)[O-])cc5)=CC[C@@]34C)[C@@H]12	ZINC000653739253	562910078	/nfs/dbraw/zinc/91/00/78/562910078.db2.gz	KAALSBMCRVYZDM-JENLPSNGSA-N	-2	2	716.960	7.623	1	30		KKEFLL
C=C(C)[C@H]1Cc2c(=O)c3c(O)c(CC=C(C)C)c(O)cc3oc2C2C(=O)C(=CC=C(C)C)C(=O)C(=O)C21	ZINC000049784429	562683576	/nfs/dbraw/zinc/68/35/76/562683576.db2.gz	RREWBAHJGHVXMY-GOSISDBHSA-N	-2	2	502.563	5.535	1	30		KKEFLL
O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1ccc(Oc2cc(C/C(=N/[O-])C(=O)NCCc3ccc(O)c(Br)c3)cc(Br)c2O)c(Br)c1)=N\[O-]	ZINC000150345721	562843192	/nfs/dbraw/zinc/84/31/92/562843192.db2.gz	RURSOOIGTCPMID-FUBLEMTLSA-N	-2	2	942.250	7.109	1	30		KKEFLL
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(O)=CC(=O)Cc2cc(C(=O)[O-])ccc2Oc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1	ZINC000150562081	562844915	/nfs/dbraw/zinc/84/49/15/562844915.db2.gz	NATWTYZSTKXHOK-UHFFFAOYSA-N	-3	2	743.894	10.158	1	30		KKEFLL
CC(C)C[C@@H](c1c(O)c(C(=O)C(C)C)c(O)c([C@H](CC(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O	ZINC000473133376	562900358	/nfs/dbraw/zinc/90/03/58/562900358.db2.gz	YZQHQZHJUAJWLA-SFTDATJTSA-N	-3	2	696.878	7.934	1	30		KKEFLL
CCCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCC(C)C)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-]	ZINC000095593507	562776236	/nfs/dbraw/zinc/77/62/36/562776236.db2.gz	HWOGTXSCHBSGAH-FJLUTIBXSA-N	-3	2	675.860	6.347	1	30		KKEFLL
CC(=O)c1ccc(NC=C2C(=O)C(=O)Cc3c2c(O)c(-c2c(C)cc4c(c2O)C(=CNc2ccc(C(C)=O)cc2)C(=O)C(=O)C4C(C)C)c(C)c3C(C)C)cc1	ZINC000150547422	562844489	/nfs/dbraw/zinc/84/44/89/562844489.db2.gz	QEZKWINZGDYEMM-NBDJWBGESA-N	-2	2	752.864	9.806	1	30		KKEFLL
CC(=O)[N-]S(=O)(=O)c1ccc(CC(Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1	ZINC000025990048	561764598	/nfs/dbraw/zinc/76/45/98/561764598.db2.gz	SXFIPURNTUMNDL-UHFFFAOYSA-N	-2	2	715.664	5.837	1	30		KKEFLL
CC(=O)[N-]S(=O)(=O)c1ccc(CC(Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1	ZINC000025990048	561764599	/nfs/dbraw/zinc/76/45/99/561764599.db2.gz	SXFIPURNTUMNDL-UHFFFAOYSA-N	-2	2	715.664	5.837	1	30		KKEFLL
C[C@@H]1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)[P@@](=O)([O-])O)ccc3c2)c1	ZINC000026816065	561820306	/nfs/dbraw/zinc/82/03/06/561820306.db2.gz	WIEZGTQLJUXBMO-MRXNPFEDSA-N	-2	2	649.996	5.510	1	30		KKEFLL
C[C@@H]1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)[P@](=O)([O-])O)ccc3c2)c1	ZINC000026816065	561820307	/nfs/dbraw/zinc/82/03/07/561820307.db2.gz	WIEZGTQLJUXBMO-MRXNPFEDSA-N	-2	2	649.996	5.510	1	30		KKEFLL
CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)[P@@](=O)([O-])O)ccc3c2)cc1	ZINC000043860648	562651039	/nfs/dbraw/zinc/65/10/39/562651039.db2.gz	CJTKKTLHRLVLHP-UHFFFAOYSA-N	-2	2	610.616	6.840	1	30		KKEFLL
CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)[P@](=O)([O-])O)ccc3c2)cc1	ZINC000043860648	562651040	/nfs/dbraw/zinc/65/10/40/562651040.db2.gz	CJTKKTLHRLVLHP-UHFFFAOYSA-N	-2	2	610.616	6.840	1	30		KKEFLL
CC(C)(Oc1ccc(/C(=N\OCCCCCCCCCO/N=C(/c2ccc(Cl)cc2)c2ccc(OC(C)(C)C(=O)[O-])cc2)c2ccc(Cl)cc2)cc1)C(=O)[O-]	ZINC000095548598	562759319	/nfs/dbraw/zinc/75/93/19/562759319.db2.gz	BQKOQUVPGBWGBP-DWVZYKQZSA-N	-2	2	791.769	10.446	1	30		KKEFLL
CC(C)[C@H](C1=C([O-])c2ccccc2C1=O)c1c(O)c(C(=O)c2ccccc2)c(O)c([C@@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O	ZINC000144983561	562836837	/nfs/dbraw/zinc/83/68/37/562836837.db2.gz	AJEUANSDIAGOGR-CLJLJLNGSA-N	-2	2	630.693	7.845	1	30		KKEFLL
C[C@H]1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)[P@@](=O)([O-])O)ccc3c2)c1	ZINC000026816071	561820289	/nfs/dbraw/zinc/82/02/89/561820289.db2.gz	WIEZGTQLJUXBMO-INIZCTEOSA-N	-2	2	649.996	5.510	1	30		KKEFLL
C[C@H]1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)[P@](=O)([O-])O)ccc3c2)c1	ZINC000026816071	561820290	/nfs/dbraw/zinc/82/02/90/561820290.db2.gz	WIEZGTQLJUXBMO-INIZCTEOSA-N	-2	2	649.996	5.510	1	30		KKEFLL
C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)[P@@](=O)([O-])O)ccc3c2)c1	ZINC000026822174	561821352	/nfs/dbraw/zinc/82/13/52/561821352.db2.gz	UAJLGPWMTHKWBD-IYBDPMFKSA-N	-2	2	630.006	5.321	1	30		KKEFLL
C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)[P@](=O)([O-])O)ccc3c2)c1	ZINC000026822174	561821354	/nfs/dbraw/zinc/82/13/54/561821354.db2.gz	UAJLGPWMTHKWBD-IYBDPMFKSA-N	-2	2	630.006	5.321	1	30		KKEFLL
CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)[P@@](=O)([O-])O)ccc3c2)cc1[N+](=O)[O-]	ZINC000036990482	562061635	/nfs/dbraw/zinc/06/16/35/562061635.db2.gz	LQTAVKYNOBKLNK-UHFFFAOYSA-N	-2	2	726.776	9.529	1	30		KKEFLL
CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)[P@](=O)([O-])O)ccc3c2)cc1[N+](=O)[O-]	ZINC000036990482	562061636	/nfs/dbraw/zinc/06/16/36/562061636.db2.gz	LQTAVKYNOBKLNK-UHFFFAOYSA-N	-2	2	726.776	9.529	1	30		KKEFLL
CC(C)(Oc1ccc(/C(=N\OCCCCCCCCO/N=C(/c2ccc(Cl)cc2)c2ccc(OC(C)(C)C(=O)[O-])cc2)c2ccc(Cl)cc2)cc1)C(=O)[O-]	ZINC000095548597	562759286	/nfs/dbraw/zinc/75/92/86/562759286.db2.gz	PCEHZLUTUPQMDJ-IKEJWENHSA-N	-2	2	777.742	10.056	1	30		KKEFLL
CC(C)=CCC/C(C)=C/C[C@]12C[C@@H](CC=C(C)C)[C@](C)(CCC=C(C)C)[C@](CC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O	ZINC000150550161	562844550	/nfs/dbraw/zinc/84/45/50/562844550.db2.gz	OSSJVFXAWCBSKC-FALAYOTDSA-N	-2	2	670.931	10.785	1	30		KKEFLL
CC(C)C[C@@H](c1c(O)c(C(=O)C(C)C)c(O)c([C@@H](CC(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O	ZINC000473133375	562900411	/nfs/dbraw/zinc/90/04/11/562900411.db2.gz	YZQHQZHJUAJWLA-OYRHEFFESA-N	-3	2	696.878	7.934	1	30		KKEFLL
O=C1NCCc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/[O-])Cc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)C/C1=N\[O-]	ZINC000150350880	562843244	/nfs/dbraw/zinc/84/32/44/562843244.db2.gz	GBHLAOKSDGGNNZ-RIVOPQIESA-N	-2	2	940.234	7.509	1	30		KKEFLL
O=C1NC[C@@H](O)c2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N\[O-])Cc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)C/C1=N\[O-]	ZINC000150545515	562844407	/nfs/dbraw/zinc/84/44/07/562844407.db2.gz	YBDUMXZBKBTNGS-VEGWVUODSA-N	-2	2	956.233	7.000	1	30		KKEFLL
CC(C)C[C@H](c1c(O)c(C(=O)C(C)C)c(O)c([C@@H](CC(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O	ZINC000473133374	562900379	/nfs/dbraw/zinc/90/03/79/562900379.db2.gz	YZQHQZHJUAJWLA-NHCUHLMSSA-N	-3	2	696.878	7.934	1	30		KKEFLL