smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc2nc([N-]S(=O)(=O)CC(=O)C3=S(=O)([O-])N=C4Sc5cc(OC)ccc5N4C3=O)sc2c1	ZINC000002007631	561680532	/nfs/dbraw/zinc/68/05/32/561680532.db2.gz	UHSVYSZEYLWJDV-UHFFFAOYSA-N	-2	0	568.636	2.663	1	30		KFEFRL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCCC(=O)[O-])C(=O)[O-])c(F)c1	ZINC000003832376	561683589	/nfs/dbraw/zinc/68/35/89/561683589.db2.gz	KQAHGPNTUDHJAL-QFIPXVFZSA-N	-2	0	522.533	2.757	1	30		KFEFRL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@H](CCCCCC(=O)[N-]S(C)(=O)=O)C(=O)[O-])c(F)c1	ZINC000004812206	561695415	/nfs/dbraw/zinc/69/54/15/561695415.db2.gz	XRYRATXFPWVXKF-RUZDIDTESA-N	-2	0	627.695	2.528	1	30		KFEFRL
C[C@H]1O[C@@H](CC(=O)[O-])Cc2c(O)c3c(c(O)c21)C(=O)C=C(C1=CC(=O)c2c(O)c4c(c(O)c2C1=O)C[C@H](CC(=O)[O-])O[C@@H]4C)C3=O	ZINC000008034778	561704223	/nfs/dbraw/zinc/70/42/23/561704223.db2.gz	FBNNGLOOTUKVRQ-DDHJBXDOSA-N	-2	0	634.546	2.774	1	30		KFEFRL
CC(C)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)c1ccc(C#N)cc1	ZINC000014973101	561751694	/nfs/dbraw/zinc/75/16/94/561751694.db2.gz	NJMFXDXGAQKJCL-ZEQRLZLVSA-N	-2	0	558.572	2.674	1	30		KFEFRL
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)c1ccc(C#N)cc1)C(=O)NCc1ccncc1	ZINC000014973105	561751762	/nfs/dbraw/zinc/75/17/62/561751762.db2.gz	KQCOZNDHXQJJAG-UIOOFZCWSA-N	-2	0	593.577	2.613	1	30		KFEFRL
COc1ccc(CNC(=O)c2cc([O-])c3c(=O)cc(OCCc4ccc(NC(=O)C(=O)[O-])c(C#N)c4)cc-3o2)cc1	ZINC000014980337	561752844	/nfs/dbraw/zinc/75/28/44/561752844.db2.gz	NNFRKDPIXARSJH-UHFFFAOYSA-N	-2	0	557.515	2.953	1	30		KFEFRL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c(F)c1	ZINC000025964515	561763029	/nfs/dbraw/zinc/76/30/29/561763029.db2.gz	HJSKHBHZEYJWNS-OAQYLSRUSA-N	-2	0	508.506	2.779	1	30		KFEFRL
CC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)[O-])C(c1ccccc1)c1ccccc1	ZINC000026171413	561769996	/nfs/dbraw/zinc/76/99/96/561769996.db2.gz	CJVPMARHOWZLLI-YRUYCOJQSA-N	-2	0	668.813	2.627	1	30	in-vivo	KFEFRL
Cn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)N[C@@H](CC(=O)[N-]S(=O)(=O)c3ccccc3C(=O)[O-])C(=O)[O-])cc21	ZINC000026469488	561790288	/nfs/dbraw/zinc/79/02/88/561790288.db2.gz	LSHLEKMEDLSDPF-FQEVSTJZSA-N	-3	0	604.601	2.657	1	30		KFEFRL
Cn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)N[C@H](CC(=O)[N-]S(=O)(=O)c3ccccc3C(=O)[O-])C(=O)[O-])cc21	ZINC000026469495	561790279	/nfs/dbraw/zinc/79/02/79/561790279.db2.gz	LSHLEKMEDLSDPF-HXUWFJFHSA-N	-3	0	604.601	2.657	1	30		KFEFRL
COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)C[C@@H](NC(=O)c1ccc2nc(Cc3nc4ccccc4[nH]3)n(C)c2c1)C(=O)[O-]	ZINC000026470317	561790411	/nfs/dbraw/zinc/79/04/11/561790411.db2.gz	MUBRTZUPIWFOTR-OAQYLSRUSA-N	-2	0	618.628	2.746	1	30		KFEFRL
COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)C[C@H](NC(=O)c1ccc2nc(Cc3nc4ccccc4[nH]3)n(C)c2c1)C(=O)[O-]	ZINC000026470324	561790465	/nfs/dbraw/zinc/79/04/65/561790465.db2.gz	MUBRTZUPIWFOTR-NRFANRHFSA-N	-2	0	618.628	2.746	1	30		KFEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)CC[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@H](O)[C@@H](C)Cc1ccccc1	ZINC000026507113	561796638	/nfs/dbraw/zinc/79/66/38/561796638.db2.gz	WBMVJCQAVHUOEK-NGKUXEAYSA-N	-3	0	650.718	2.537	1	30		KFEFRL
C#CCN(Cc1ccc2nc(C(C)C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000026823580	561821588	/nfs/dbraw/zinc/82/15/88/561821588.db2.gz	YYQFIQLTWZLQIO-QFIPXVFZSA-N	-2	0	504.543	2.734	1	30		KFEFRL
C#CCN(Cc1ccc2nc(C(F)F)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000026828905	561822526	/nfs/dbraw/zinc/82/25/26/561822526.db2.gz	DQLSOZZEWXTSGQ-IBGZPJMESA-N	-2	0	512.469	2.961	1	30		KFEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(Cl)c1	ZINC000026830277	561822737	/nfs/dbraw/zinc/82/27/37/561822737.db2.gz	SNUSEVSKTKYDOT-NRFANRHFSA-N	-2	0	510.934	2.573	1	30		KFEFRL
C#CCN(Cc1ccc2nc(CSc3ncccn3)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000026831061	561822994	/nfs/dbraw/zinc/82/29/94/561822994.db2.gz	OVXKHJKTKXTYPF-QHCPKHFHSA-N	-2	0	586.630	2.693	1	30		KFEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@@H](C(=O)[O-])c2ccccc2)C(=O)[O-])cc1	ZINC000026990188	561832374	/nfs/dbraw/zinc/83/23/74/561832374.db2.gz	FIEPMRLYTXXWSF-XRKRLSELSA-N	-2	0	609.639	2.777	1	30		KFEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](Cc2ccccc2)C(=O)[O-])C(=O)[O-])cc1	ZINC000026991989	561832582	/nfs/dbraw/zinc/83/25/82/561832582.db2.gz	FKYIVZFRSYLENF-FQLXRVMXSA-N	-2	0	623.666	2.647	1	30		KFEFRL
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1C(=O)[O-])C(=O)NO	ZINC000026994619	561832991	/nfs/dbraw/zinc/83/29/91/561832991.db2.gz	NHYKXKJQMNWIQQ-HKBOAZHASA-N	-2	0	515.632	2.734	1	30		KFEFRL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCCCC(=O)[N-]S(C)(=O)=O)C(=O)[O-])c(F)c1	ZINC000027300951	561849172	/nfs/dbraw/zinc/84/91/72/561849172.db2.gz	CKPMPQXKPIUECO-DEOSSOPVSA-N	-2	0	613.668	2.978	1	30		KFEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OCCC)[C@H]1O)[C@](OCCC)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027318601	561852184	/nfs/dbraw/zinc/85/21/84/561852184.db2.gz	HUEHNHULRQTOMJ-WFJGZOAYSA-N	-3	0	622.664	2.573	1	30		KFEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OCCC)[C@H]1O)[C@](OCCC)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027318607	561852164	/nfs/dbraw/zinc/85/21/64/561852164.db2.gz	HUEHNHULRQTOMJ-CHACPWNQSA-N	-3	0	622.664	2.573	1	30		KFEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NCC34CC5CC(CC(C5)C3)C4)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027328586	561854271	/nfs/dbraw/zinc/85/42/71/561854271.db2.gz	MBJMICIOXKBBHE-HWASZRNBSA-N	-3	0	729.776	2.654	1	30		KFEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NCC34CC5CC(CC(C5)C3)C4)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027328591	561854317	/nfs/dbraw/zinc/85/43/17/561854317.db2.gz	MBJMICIOXKBBHE-AKKBORFESA-N	-3	0	729.776	2.654	1	30		KFEFRL
C=C(CC[C@]1(C(N)=O)O[C@H](C(=O)[O-])[C@@](O)(C(=O)[O-])[C@](COC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)(C(=O)[O-])O1)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000027720524	561880617	/nfs/dbraw/zinc/88/06/17/561880617.db2.gz	TWYYFYNJOJGNFP-CUXYNZQBSA-N	-3	0	705.754	2.626	1	30	in-vitro	KFEFRL
C#CCN(Cc1ccc2nc(CSc3ncccn3)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027752280	561883410	/nfs/dbraw/zinc/88/34/10/561883410.db2.gz	OVXKHJKTKXTYPF-HSZRJFAPSA-N	-2	0	586.630	2.693	1	30		KFEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])C(=O)[O-])cc1	ZINC000027981799	561891701	/nfs/dbraw/zinc/89/17/01/561891701.db2.gz	FKYIVZFRSYLENF-VMPREFPWSA-N	-2	0	623.666	2.647	1	30		KFEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](Cc2ccccc2)C(=O)[O-])C(=O)[O-])cc1	ZINC000027981804	561891696	/nfs/dbraw/zinc/89/16/96/561891696.db2.gz	FKYIVZFRSYLENF-URLMMPGGSA-N	-2	0	623.666	2.647	1	30		KFEFRL
COc1ccc(/C(CN2CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn5c4c3OC[C@@H]5C)CC2)=N/[O-])cc1	ZINC000028712706	561953259	/nfs/dbraw/zinc/95/32/59/561953259.db2.gz	FLSSAEIBFVPQOT-DIGIQAAXSA-N	-2	0	510.522	2.801	1	30		KFEFRL
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)c1ccc(C#N)cc1)C(=O)NCc1cccnc1	ZINC000028821914	561966546	/nfs/dbraw/zinc/96/65/46/561966546.db2.gz	DKDSJCLOHGHUOI-UIOOFZCWSA-N	-2	0	593.577	2.613	1	30		KFEFRL
O=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H]2O[C@H](C#Cc3ccccc3)O[C@H]21	ZINC000029134822	562004308	/nfs/dbraw/zinc/00/43/08/562004308.db2.gz	MPBHAGPNVWBUTJ-MPUYOSENSA-N	-2	0	578.478	2.639	1	30		KFEFRL
O=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H]2O[C@@H](C#Cc3ccccc3)O[C@H]21	ZINC000029134824	562004397	/nfs/dbraw/zinc/00/43/97/562004397.db2.gz	MPBHAGPNVWBUTJ-PDRRETJYSA-N	-2	0	578.478	2.639	1	30		KFEFRL
CCCCCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H]2O[C@@H](C#Cc3ccccc3)O[C@H]21	ZINC000029134899	562004336	/nfs/dbraw/zinc/00/43/36/562004336.db2.gz	XEKXWUHDVQPMDY-PDRRETJYSA-N	-2	0	586.542	2.697	1	30		KFEFRL
CCCCCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H]2O[C@H](C#Cc3ccccc3)O[C@H]21	ZINC000029134901	562004320	/nfs/dbraw/zinc/00/43/20/562004320.db2.gz	XEKXWUHDVQPMDY-MPUYOSENSA-N	-2	0	586.542	2.697	1	30		KFEFRL
CCOC(=O)c1ccc2nc([N-]S(=O)(=O)CC(=O)C3=S(=O)([O-])N=C4Sc5cc(C(=O)OCC)ccc5N4C3=O)sc2c1	ZINC000029474920	562026272	/nfs/dbraw/zinc/02/62/72/562026272.db2.gz	SEKGTBANNOVGMH-UHFFFAOYSA-N	-2	0	652.710	2.999	1	30		KFEFRL
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC)c2nnn[n-]2)C(=O)[O-])cc1)[C@@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21	ZINC000029562128	562033491	/nfs/dbraw/zinc/03/34/91/562033491.db2.gz	CNEZQNRZOPCDHP-CMTIAEDTSA-N	-2	0	625.690	2.905	1	30		KFEFRL
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC)c2nnn[n-]2)C(=O)[O-])cc1)[C@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21	ZINC000029562133	562033445	/nfs/dbraw/zinc/03/34/45/562033445.db2.gz	CNEZQNRZOPCDHP-OBDYRVMHSA-N	-2	0	625.690	2.905	1	30		KFEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@H](OC(C)=O)[C@@H](C)Cc1ccccc1	ZINC000034803485	562042610	/nfs/dbraw/zinc/04/26/10/562042610.db2.gz	DFKDOZMCHOGOBR-QQBIHXAQSA-N	-3	0	690.739	2.884	1	30		KFEFRL
C[C@@H]1Cc2cc([O-])c3c(c2C(=O)O1)C(=O)C=C(C1=CC(=O)c2c(c([O-])cc4c2C(=O)O[C@@H](C)C4)C1=O)C3=O	ZINC000036161273	562048641	/nfs/dbraw/zinc/04/86/41/562048641.db2.gz	KKAMFSFWHHEWDZ-AOOOYVTPSA-N	-2	0	514.442	2.612	1	30		KFEFRL
C[C@H]1Cc2cc([O-])c3c(c2C(=O)O1)C(=O)C=C(C1=CC(=O)c2c(c([O-])cc4c2C(=O)O[C@@H](C)C4)C1=O)C3=O	ZINC000036161278	562048633	/nfs/dbraw/zinc/04/86/33/562048633.db2.gz	KKAMFSFWHHEWDZ-UWVGGRQHSA-N	-2	0	514.442	2.612	1	30		KFEFRL
C[C@@H]1Cc2cc([O-])c3c(c2C(=O)O1)C(=O)C=C(C1=CC(=O)c2c(c([O-])cc4c2C(=O)O[C@H](C)C4)C1=O)C3=O	ZINC000036161282	562048654	/nfs/dbraw/zinc/04/86/54/562048654.db2.gz	KKAMFSFWHHEWDZ-NXEZZACHSA-N	-2	0	514.442	2.612	1	30		KFEFRL
CCCCCCCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000036175829	562049157	/nfs/dbraw/zinc/04/91/57/562049157.db2.gz	GMHRENKQRXMRLD-FQEVSTJZSA-N	-2	0	552.636	2.999	1	30		KFEFRL
CCCCCCCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000036175833	562049160	/nfs/dbraw/zinc/04/91/60/562049160.db2.gz	GMHRENKQRXMRLD-HXUWFJFHSA-N	-2	0	552.636	2.999	1	30		KFEFRL
CCCCCCCc1noc([C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(C)=O)n1	ZINC000037858189	562061842	/nfs/dbraw/zinc/06/18/42/562061842.db2.gz	XSMXYYFPFBYZAM-PMACEKPBSA-N	-3	0	554.537	2.824	1	30		KFEFRL
CCCCCCCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)CCC(=O)[O-]	ZINC000043947211	562651339	/nfs/dbraw/zinc/65/13/39/562651339.db2.gz	HCURGPQVHXLDAL-HXUWFJFHSA-N	-3	0	522.595	2.752	1	30		KFEFRL
CCCCCCCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)CCC(=O)[O-]	ZINC000043947215	562651321	/nfs/dbraw/zinc/65/13/21/562651321.db2.gz	HCURGPQVHXLDAL-FQEVSTJZSA-N	-3	0	522.595	2.752	1	30		KFEFRL
CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000044032083	562651779	/nfs/dbraw/zinc/65/17/79/562651779.db2.gz	ARVTVHARLYVZJW-VABKMULXSA-N	-2	0	549.665	2.745	1	30		KFEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](CO)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000049589290	562664863	/nfs/dbraw/zinc/66/48/63/562664863.db2.gz	HVJXODUTFFLCJZ-KLNZUXGYSA-N	-2	0	676.756	2.791	1	30		KFEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)OC)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000049590120	562664914	/nfs/dbraw/zinc/66/49/14/562664914.db2.gz	DRLUHPJSBQSQET-NIDUXFIOSA-N	-2	0	704.766	2.972	1	30		KFEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)CCCCCCCC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](CO)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000049590160	562664925	/nfs/dbraw/zinc/66/49/25/562664925.db2.gz	RURBQXCPLPUUGV-JDOXRTRLSA-N	-2	0	664.745	2.913	1	30		KFEFRL
C=CCOC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])cc1)C(=O)NCCOCCOc1cccc(O)c1C(=O)OC	ZINC000049649973	562667923	/nfs/dbraw/zinc/66/79/23/562667923.db2.gz	XNGZNXOMBOBILN-DEOSSOPVSA-N	-2	0	693.662	2.661	1	30		KFEFRL
C=C(CC[C@]12O[C@](C(=O)OC)([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000049682571	562669163	/nfs/dbraw/zinc/66/91/63/562669163.db2.gz	HZRVMXIFIWHQEY-NIDUXFIOSA-N	-2	0	704.766	2.972	1	30		KFEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)CCCCCCC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000049682907	562669225	/nfs/dbraw/zinc/66/92/25/562669225.db2.gz	GDJJFLDVGZBMHA-VQWJLTMZSA-N	-3	0	664.701	2.616	1	30		KFEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1OC(=O)CCCCCCC)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000049682979	562669244	/nfs/dbraw/zinc/66/92/44/562669244.db2.gz	LLYBDPVYBGSQHK-VQWJLTMZSA-N	-3	0	664.701	2.616	1	30		KFEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](c1nnnn1C)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1	ZINC000049734050	562673398	/nfs/dbraw/zinc/67/33/98/562673398.db2.gz	PELOGWLJRVATKC-NIDUXFIOSA-N	-2	0	712.797	2.969	1	30		KFEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](c1nnn(C)n1)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1	ZINC000049734114	562673389	/nfs/dbraw/zinc/67/33/89/562673389.db2.gz	QFWRRUNYYRLORE-NIDUXFIOSA-N	-2	0	712.797	2.969	1	30		KFEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](c1nnn[n-]1)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1	ZINC000049734176	562673376	/nfs/dbraw/zinc/67/33/76/562673376.db2.gz	JQXQCJCYFVVVLS-NCSQYGPNSA-N	-3	0	698.770	2.958	1	30		KFEFRL
O=C(Nc1ccccc1)C(N=Nc1cc(S(=O)(=O)[O-])ccc1[O-])=N[N-]c1cc(S(=O)(=O)[O-])ccc1O	ZINC000049783821	562683224	/nfs/dbraw/zinc/68/32/24/562683224.db2.gz	YOARBEPNAHWQLK-DYBOKRGISA-N	-4	0	535.516	2.739	1	30		KFEFRL
CCCCCCCc1ccccc1C/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-]	ZINC000049823363	562687170	/nfs/dbraw/zinc/68/71/70/562687170.db2.gz	GQTXVGHJHSUNDF-JMMSJUOGSA-N	-2	0	651.823	2.894	1	30		KFEFRL
CCCCCCCc1ccccc1C/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-]	ZINC000049823364	562687165	/nfs/dbraw/zinc/68/71/65/562687165.db2.gz	GQTXVGHJHSUNDF-IJPGDADCSA-N	-2	0	651.823	2.894	1	30		KFEFRL
CCCCCCCc1ccccc1C/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-]	ZINC000049823365	562687186	/nfs/dbraw/zinc/68/71/86/562687186.db2.gz	GQTXVGHJHSUNDF-ROAUTGLBSA-N	-2	0	651.823	2.894	1	30		KFEFRL
CCCCCCCc1ccccc1C/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-]	ZINC000049823366	562687168	/nfs/dbraw/zinc/68/71/68/562687168.db2.gz	GQTXVGHJHSUNDF-NVRLVKASSA-N	-2	0	651.823	2.894	1	30		KFEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)OC)[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000049823368	562687187	/nfs/dbraw/zinc/68/71/87/562687187.db2.gz	WMRGXHLAKQRKLV-NIDUXFIOSA-N	-2	0	704.766	2.972	1	30		KFEFRL
CCCCCCCc1ccc(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-])cc1	ZINC000049823377	562687217	/nfs/dbraw/zinc/68/72/17/562687217.db2.gz	WZTGFKIIECFHSR-ZOGYGHGOSA-N	-2	0	651.823	2.894	1	30		KFEFRL
CCCCCCCc1ccc(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-])cc1	ZINC000049823378	562687213	/nfs/dbraw/zinc/68/72/13/562687213.db2.gz	WZTGFKIIECFHSR-NTJDGSHKSA-N	-2	0	651.823	2.894	1	30		KFEFRL
CCCCCCCc1ccc(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-])cc1	ZINC000049823379	562687212	/nfs/dbraw/zinc/68/72/12/562687212.db2.gz	WZTGFKIIECFHSR-JKISKKPOSA-N	-2	0	651.823	2.894	1	30		KFEFRL
CCCCCCCc1ccc(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-])cc1	ZINC000049823380	562687194	/nfs/dbraw/zinc/68/71/94/562687194.db2.gz	WZTGFKIIECFHSR-XNPVWBKYSA-N	-2	0	651.823	2.894	1	30		KFEFRL
CCCCCCCc1cccc(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-])c1	ZINC000049863822	562689333	/nfs/dbraw/zinc/68/93/33/562689333.db2.gz	GNPFQQZWZDGZNJ-AJPAZORQSA-N	-2	0	651.823	2.894	1	30		KFEFRL
CCCCCCCc1cccc(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-])c1	ZINC000049863823	562689328	/nfs/dbraw/zinc/68/93/28/562689328.db2.gz	GNPFQQZWZDGZNJ-VZRGROJQSA-N	-2	0	651.823	2.894	1	30		KFEFRL
CCCCCCCc1cccc(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-])c1	ZINC000049863824	562689303	/nfs/dbraw/zinc/68/93/03/562689303.db2.gz	GNPFQQZWZDGZNJ-HZBQCMMESA-N	-2	0	651.823	2.894	1	30		KFEFRL
CCCCCCCc1cccc(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-])c1	ZINC000049863825	562689304	/nfs/dbraw/zinc/68/93/04/562689304.db2.gz	GNPFQQZWZDGZNJ-YZNYTQBDSA-N	-2	0	651.823	2.894	1	30		KFEFRL
COc1c(N2CCN(CN3C(=O)/C(=N\[O-])c4cc(F)ccc43)CC2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000066100714	562711270	/nfs/dbraw/zinc/71/12/70/562711270.db2.gz	UMNZUGIDSHTBQQ-OFWBYEQRSA-N	-2	0	553.522	2.626	1	30		KFEFRL
O=C([O-])c1cncnc1C[C@H](NC(=O)COc1ccc(/C=C/C(=O)c2c[nH]c3ccccc23)cc1)C(=O)[O-]	ZINC000066111579	562711792	/nfs/dbraw/zinc/71/17/92/562711792.db2.gz	OPMVNOQLHXGGBO-KXOMFBTKSA-N	-2	0	514.494	2.743	1	30		KFEFRL
COc1c(N2CCN(CCN3C(=O)/C(=N\[O-])c4ccccc43)CC2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000066113071	562712139	/nfs/dbraw/zinc/71/21/39/562712139.db2.gz	NUNWCSVPZOWWJI-SWKFRHMKSA-N	-2	0	549.559	2.529	1	30		KFEFRL
COc1c(N2CCN(CCN3C(=O)/C(=N\[O-])c4cc(F)ccc43)CC2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000066113073	562712120	/nfs/dbraw/zinc/71/21/20/562712120.db2.gz	XBAFNULWZMQLKX-VAMRJTSQSA-N	-2	0	567.549	2.669	1	30		KFEFRL
NC1=C2C(=O)C(C=Cc3ccccc3)=C(S(=O)(=O)[O-])C=C2C=C(S(=O)(=O)[O-])C1=NNc1ccc([N+](=O)[O-])cc1	ZINC000072102210	562720305	/nfs/dbraw/zinc/72/03/05/562720305.db2.gz	ZOYLFLUQYJTUST-VUSKWNKGSA-N	-2	0	570.561	2.725	1	30		KFEFRL
[NH3+][C@@H](CCC(=O)N[C@H](CSCCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000084403333	562742984	/nfs/dbraw/zinc/74/29/84/562742984.db2.gz	WSQNUSMRJKJLEP-IHKTXJEPSA-N	-2	0	621.753	2.597	1	30		KFEFRL
CCCO[C@H]1[C@H](O)[C@H](COS(=O)(=O)c2ccc3ccccc3c2)O[C@@H](Oc2ccc(OP(=O)([O-])[O-])cc2)[C@H]1OC(C)=O	ZINC000095564987	562764545	/nfs/dbraw/zinc/76/45/45/562764545.db2.gz	IZVQPMNAXWRQDW-PWTLFHGOSA-N	-2	0	626.573	2.908	1	30		KFEFRL
CCCO[C@H]1[C@H](O)[C@H](COS(=O)(=O)c2cccc(C(F)(F)F)c2)O[C@@H](Oc2ccc(OP(=O)([O-])[O-])cc2)[C@H]1OC(C)=O	ZINC000095564988	562764532	/nfs/dbraw/zinc/76/45/32/562764532.db2.gz	UNDDHCOULUUFDI-MFKCLSPESA-N	-2	0	644.510	2.774	1	30		KFEFRL
CCCCCCCCCC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000101274023	562810126	/nfs/dbraw/zinc/81/01/26/562810126.db2.gz	IVQYOMHZGMHLNU-CVIWLNOZSA-N	-2	0	613.708	2.732	1	30		KFEFRL
CCCCCCCCCC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000101274027	562810103	/nfs/dbraw/zinc/81/01/03/562810103.db2.gz	IVQYOMHZGMHLNU-IVNSAJMQSA-N	-2	0	613.708	2.732	1	30		KFEFRL
COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)CS[C@H]2c2ccc(Cl)cc2)cc1	ZINC000101823096	562812230	/nfs/dbraw/zinc/81/22/30/562812230.db2.gz	CNMOKPUGTVELHI-CVROGOTKSA-N	-2	0	574.044	2.606	1	30		KFEFRL
COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)CS[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000101823099	562812250	/nfs/dbraw/zinc/81/22/50/562812250.db2.gz	CNMOKPUGTVELHI-JRASGKOJSA-N	-2	0	574.044	2.606	1	30		KFEFRL
Cc1nc(NCC(=O)[O-])sc1S(=O)(=O)[N-]c1ccc2c(c1)N(O)C(=O)C2=C([O-])c1ccccc1	ZINC000103238386	562819149	/nfs/dbraw/zinc/81/91/49/562819149.db2.gz	AZPICIZDBPKHBW-ZCXUNETKSA-N	-3	0	502.530	2.911	1	30		KFEFRL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=O)OCOC(=O)CCC(=O)NCC#Cc4ccc(O)c(C5=N[C@H]([C@H]6SC[C@@H](C(=O)[O-])N6C)CS5)c4)CC3)cc21	ZINC000150561635	562844893	/nfs/dbraw/zinc/84/48/93/562844893.db2.gz	MURXVODQNLNLHT-LVLWWBEFSA-N	-2	0	852.920	2.592	1	30		KFEFRL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=O)OCOC(=O)CCC(=O)NCC#Cc4ccc(O)c(C5=N[C@H]([C@@H]6SC[C@@H](C(=O)[O-])N6C)CS5)c4)CC3)cc21	ZINC000150561641	562844904	/nfs/dbraw/zinc/84/49/04/562844904.db2.gz	MURXVODQNLNLHT-XEUOYXRDSA-N	-2	0	852.920	2.592	1	30		KFEFRL
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CN[C@@H](CCC(=O)[O-])C(=O)[O-])OC(C)=O)ccc2c1	ZINC000150610469	562848352	/nfs/dbraw/zinc/84/83/52/562848352.db2.gz	SNZGQPUJABBHBE-HGIPPQOTSA-N	-2	0	689.667	2.611	1	30		KFEFRL
C[C@H]1O[C@H](CC(=O)[O-])Cc2c(O)c3c(c(O)c21)C(=O)C=C(C1=CC(=O)c2c(O)c4c(c(O)c2C1=O)C[C@@H](CC(=O)[O-])O[C@H]4C)C3=O	ZINC000161617046	562849172	/nfs/dbraw/zinc/84/91/72/562849172.db2.gz	FBNNGLOOTUKVRQ-USZNOCQGSA-N	-2	0	634.546	2.774	1	30		KFEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169306919	562853664	/nfs/dbraw/zinc/85/36/64/562853664.db2.gz	DFKDOZMCHOGOBR-NIBIENNESA-N	-3	0	690.739	2.884	1	30		KFEFRL
Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1ccc(I)cc1Cl)C(S(=O)(=O)[O-])=C2	ZINC000169307974	562853967	/nfs/dbraw/zinc/85/39/67/562853967.db2.gz	GHHRSTKFXHLNKT-QNGOZBTKSA-N	-2	0	583.769	2.667	1	30		KFEFRL
O=C1C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1ccc(I)cc1Cl	ZINC000169307982	562853976	/nfs/dbraw/zinc/85/39/76/562853976.db2.gz	NXYYJTRUWGHCHC-HKWRFOASSA-N	-2	0	568.754	2.819	1	30		KFEFRL
Nc1ccc(-c2ccc(NN=C3C(=O)c4c(N)cc(S(=O)(=O)[O-])cc4C=C3S(=O)(=O)[O-])cc2)cc1	ZINC000169307986	562853992	/nfs/dbraw/zinc/85/39/92/562853992.db2.gz	VHZBGZHOIBUJJU-QLYXXIJNSA-N	-2	0	514.541	2.658	1	30		KFEFRL
Nc1ccc(-c2ccc(N=Nc3c(O)c4c(N)cc(S(=O)(=O)[O-])cc4cc3S(=O)(=O)[O-])c(F)c2)cc1F	ZINC000169307988	562853980	/nfs/dbraw/zinc/85/39/80/562853980.db2.gz	NEPJZLPUPYBVNM-HFTWOUSFSA-N	-2	0	550.521	2.936	1	30		KFEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OCCC)[C@H]1O)[C@@](OCCC)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169317261	562855928	/nfs/dbraw/zinc/85/59/28/562855928.db2.gz	HUEHNHULRQTOMJ-VNWFLIBZSA-N	-3	0	622.664	2.573	1	30		KFEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@@](O)(C(=O)OC)[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169319278	562856207	/nfs/dbraw/zinc/85/62/07/562856207.db2.gz	WMRGXHLAKQRKLV-AVOGZBCASA-N	-2	0	704.766	2.972	1	30		KFEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CCCCCCC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169359825	562864093	/nfs/dbraw/zinc/86/40/93/562864093.db2.gz	GDJJFLDVGZBMHA-JGMJYLDASA-N	-3	0	664.701	2.616	1	30		KFEFRL
C=C(CC[C@@]12O[C@@](C(=O)OC)([C@@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169360533	562864147	/nfs/dbraw/zinc/86/41/47/562864147.db2.gz	HZRVMXIFIWHQEY-AVOGZBCASA-N	-2	0	704.766	2.972	1	30		KFEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)OC)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169361538	562864211	/nfs/dbraw/zinc/86/42/11/562864211.db2.gz	DRLUHPJSBQSQET-AVOGZBCASA-N	-2	0	704.766	2.972	1	30		KFEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169367484	562864583	/nfs/dbraw/zinc/86/45/83/562864583.db2.gz	DFKDOZMCHOGOBR-TUWFWNJTSA-N	-3	0	690.739	2.884	1	30		KFEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@H](C)C[C@H](C)CC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169369492	562864705	/nfs/dbraw/zinc/86/47/05/562864705.db2.gz	DFKDOZMCHOGOBR-IORFCDFLSA-N	-3	0	690.739	2.884	1	30		KFEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NCC34CC5CC(CC(C5)C3)C4)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169372403	562864843	/nfs/dbraw/zinc/86/48/43/562864843.db2.gz	MBJMICIOXKBBHE-QSGXAZMGSA-N	-3	0	729.776	2.654	1	30		KFEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)OC)[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000253648163	562882605	/nfs/dbraw/zinc/88/26/05/562882605.db2.gz	WMRGXHLAKQRKLV-HRNHWEHHSA-N	-2	0	704.766	2.972	1	30		KFEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)OC)[C@@H](C(=O)[O-])O2)[C@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000253648168	562882608	/nfs/dbraw/zinc/88/26/08/562882608.db2.gz	WMRGXHLAKQRKLV-ROXCLGMPSA-N	-2	0	704.766	2.972	1	30		KFEFRL
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@@](O)(C(=O)OC)[C@@H](C(=O)[O-])O2)[C@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000253648171	562882611	/nfs/dbraw/zinc/88/26/11/562882611.db2.gz	WMRGXHLAKQRKLV-UETGPHGFSA-N	-2	0	704.766	2.972	1	30		KFEFRL
CC1(C)[C@H](O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C=O)[C@@H]3CC[C@H]4C5=C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	ZINC000256110396	574422209	/nfs/dbraw/zinc/42/22/09/574422209.db2.gz	OHGFKHHCPIGSKE-CIAIVAFISA-N	-2	0	778.933	2.792	1	30	endogenous,in-man	KFEFRL
CC1(C)[C@H](O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C=O)[C@@H]3CC[C@H]4C5=C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	ZINC000256110400	574422208	/nfs/dbraw/zinc/42/22/08/574422208.db2.gz	OHGFKHHCPIGSKE-GTLOFCMISA-N	-2	0	778.933	2.792	1	30	endogenous,in-man	KFEFRL
CC1(C)[C@H](O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C=O)[C@@H]3CC[C@H]4C5=C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	ZINC000256110404	574422207	/nfs/dbraw/zinc/42/22/07/574422207.db2.gz	OHGFKHHCPIGSKE-MVIQMINVSA-N	-2	0	778.933	2.792	1	30	endogenous,in-man	KFEFRL
CC1(C)[C@H](O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C=O)[C@@H]3CC[C@H]4C5=C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	ZINC000256110412	574422202	/nfs/dbraw/zinc/42/22/02/574422202.db2.gz	OHGFKHHCPIGSKE-SNHNNIJNSA-N	-2	0	778.933	2.792	1	30	endogenous,in-man	KFEFRL
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[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	ZINC000299831708	562885675	/nfs/dbraw/zinc/88/56/75/562885675.db2.gz	DTMJARJUCFBMFR-ZHGMGIEYSA-N	-2	0	778.933	2.792	1	30		KFEFRL
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C(=O)C=C2C(=COC3=C2[C@@H](C2=CC4=CC(=O)[C@](C)(OC(=O)c5c(C)cc(O)cc5O)C(=O)C4=CO2)C(C(=O)[O-])=C(C(=O)[O-])C3)C1=O	ZINC000299834929	562886660	/nfs/dbraw/zinc/88/66/60/562886660.db2.gz	SUQKMRRMBSALJY-HFVJKDHSSA-N	-2	0	808.657	2.875	1	30		KFEFRL
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C(=O)C=C2C(=COC3=C2[C@H](C2=CC4=CC(=O)[C@@](C)(OC(=O)c5c(C)cc(O)cc5O)C(=O)C4=CO2)C(C(=O)[O-])=C(C(=O)[O-])C3)C1=O	ZINC000299834933	562886657	/nfs/dbraw/zinc/88/66/57/562886657.db2.gz	SUQKMRRMBSALJY-IKVYHPSTSA-N	-2	0	808.657	2.875	1	30		KFEFRL
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C(=O)C=C2C(=COC3=C2[C@H](C2=CC4=CC(=O)[C@](C)(OC(=O)c5c(C)cc(O)cc5O)C(=O)C4=CO2)C(C(=O)[O-])=C(C(=O)[O-])C3)C1=O	ZINC000299834937	562886647	/nfs/dbraw/zinc/88/66/47/562886647.db2.gz	SUQKMRRMBSALJY-LILMULRPSA-N	-2	0	808.657	2.875	1	30		KFEFRL
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C(=O)C=C2C(=COC3=C2[C@@H](C2=CC4=CC(=O)[C@@](C)(OC(=O)c5c(C)cc(O)cc5O)C(=O)C4=CO2)C(C(=O)[O-])=C(C(=O)[O-])C3)C1=O	ZINC000299834940	562886633	/nfs/dbraw/zinc/88/66/33/562886633.db2.gz	SUQKMRRMBSALJY-YXWFRCRRSA-N	-2	0	808.657	2.875	1	30		KFEFRL
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=CN[C@@H](CCC(=O)[O-])C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847813	562890061	/nfs/dbraw/zinc/89/00/61/562890061.db2.gz	SNZGQPUJABBHBE-JCTQWXHTSA-N	-2	0	689.667	2.611	1	30		KFEFRL
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CN[C@@H](CCC(=O)[O-])C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847815	562890051	/nfs/dbraw/zinc/89/00/51/562890051.db2.gz	SNZGQPUJABBHBE-KXIUUJMQSA-N	-2	0	689.667	2.611	1	30		KFEFRL
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=CN[C@@H](CCC(=O)[O-])C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847816	562890076	/nfs/dbraw/zinc/89/00/76/562890076.db2.gz	SNZGQPUJABBHBE-XMKHUITNSA-N	-2	0	689.667	2.611	1	30		KFEFRL
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cc(S(=O)(=O)[O-])cc5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c54)c3=O)n2)cc1	ZINC000653726570	562909187	/nfs/dbraw/zinc/90/91/87/562909187.db2.gz	UISZMTIAADVHRQ-QYQHSDTDSA-N	-4	0	681.708	2.903	1	30		KFEFRL
Cc1[n-]n(-c2nc(C(F)(F)F)cs2)c(=O)c1N=Nc1ccc2c(c1)cc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-]	ZINC000653727963	562909281	/nfs/dbraw/zinc/90/92/81/562909281.db2.gz	AZHOLMKLCMZIQP-IWIPYMOSSA-N	-3	0	563.517	2.999	1	30		KFEFRL
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c21	ZINC000653737487	562909776	/nfs/dbraw/zinc/90/97/76/562909776.db2.gz	LMZBHYNXOOTEEX-QLYXXIJNSA-N	-4	0	651.682	2.894	1	30		KFEFRL
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[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	ZINC000653816322	562913973	/nfs/dbraw/zinc/91/39/73/562913973.db2.gz	DTMJARJUCFBMFR-LMFJHSDNSA-N	-2	0	778.933	2.792	1	30		KFEFRL