smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCS(=O)(=O)[O-])cc1	ZINC000001654777	562923962	/nfs/dbraw/zinc/92/39/62/562923962.db2.gz	HFSREEVSCDYOCF-UHFFFAOYSA-N	-1	0	432.466	-0.162	1	0		IBAFRM
CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(=O)CCC(=O)[O-])CS(=O)(=O)[C@H]12	ZINC000003914971	562939280	/nfs/dbraw/zinc/93/92/80/562939280.db2.gz	DNWAZTWWCNFWHA-DZGCQCFKSA-N	-1	0	433.435	-0.398	1	0		IBAFRM
C[N@H+](CCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])Cc1cnc2nc(N)nc(N)c2n1	ZINC000004772212	562943571	/nfs/dbraw/zinc/94/35/71/562943571.db2.gz	LVMVXQIJHHTGBR-NSHDSACASA-N	-1	0	434.457	-0.380	1	0		IBAFRM
COc1ccc(CSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])cc1	ZINC000004962399	562943695	/nfs/dbraw/zinc/94/36/95/562943695.db2.gz	QKAFVKIVSGVOPT-KBPBESRZSA-N	-1	0	427.479	-0.194	1	0		IBAFRM
COc1ccc(CSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])cc1	ZINC000004962400	562943694	/nfs/dbraw/zinc/94/36/94/562943694.db2.gz	QKAFVKIVSGVOPT-UONOGXRCSA-N	-1	0	427.479	-0.194	1	0		IBAFRM
[NH3+][C@@H](CCC(=O)N[C@H](CSC(=O)N(O)c1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000005843684	562945115	/nfs/dbraw/zinc/94/51/15/562945115.db2.gz	GAALWJSKDIUONK-NWDGAFQWSA-N	-1	0	442.450	-0.387	1	0		IBAFRM
[NH3+][C@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000005843692	562945101	/nfs/dbraw/zinc/94/51/01/562945101.db2.gz	GAALWJSKDIUONK-NEPJUHHUSA-N	-1	0	442.450	-0.387	1	0		IBAFRM
[NH3+][C@H](CCC(=O)N[C@H](CSC(=O)N(O)c1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000005843698	562945069	/nfs/dbraw/zinc/94/50/69/562945069.db2.gz	GAALWJSKDIUONK-VXGBXAGGSA-N	-1	0	442.450	-0.387	1	0		IBAFRM
CC(C)C[C@H](NC(=O)[C@H](O)[C@H](O)[C@H]([NH3+])CC(=O)[O-])[C@H](O)Cc1cccc(O)c1C(=O)[O-]	ZINC000013366978	562985792	/nfs/dbraw/zinc/98/57/92/562985792.db2.gz	ZVMJOYORHWNPCZ-YPXRGCATSA-N	-1	0	442.465	-0.952	1	0		IBAFRM
CC(C)C[C@H](NC(=O)[C@H](O)[C@H](O)[C@H]([NH3+])CC(=O)[O-])[C@@H](O)Cc1cccc(O)c1C(=O)[O-]	ZINC000013366984	562985778	/nfs/dbraw/zinc/98/57/78/562985778.db2.gz	ZVMJOYORHWNPCZ-NSRXFMLGSA-N	-1	0	442.465	-0.952	1	0		IBAFRM
NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013455402	562987639	/nfs/dbraw/zinc/98/76/39/562987639.db2.gz	QLEHEZFFHZSERE-HRCADAONSA-N	-1	0	443.460	-0.691	1	0		IBAFRM
[NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)OCc1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000013537774	562992565	/nfs/dbraw/zinc/99/25/65/562992565.db2.gz	ASKLIFLGJJZFTM-STQMWFEESA-N	-1	0	441.462	-0.066	1	0		IBAFRM
NC(=[NH2+])c1ccc(OCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-])cc1	ZINC000013605042	562997119	/nfs/dbraw/zinc/99/71/19/562997119.db2.gz	DBZWVAUGUMRCJB-KBPBESRZSA-N	-1	0	438.437	-0.959	1	0		IBAFRM
[NH3+][C@H](CCC(=O)N[C@@H](CS[C@@H](CO)c1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000013673708	563000217	/nfs/dbraw/zinc/00/02/17/563000217.db2.gz	CZKKOKOXWRMXOQ-RDBSUJKOSA-N	-1	0	427.479	-0.669	1	0		IBAFRM
[NH3+][C@H](CCC(=O)N[C@@H](CS[C@H](CO)c1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000013673711	563000224	/nfs/dbraw/zinc/00/02/24/563000224.db2.gz	CZKKOKOXWRMXOQ-HZSPNIEDSA-N	-1	0	427.479	-0.669	1	0		IBAFRM
[NH3+][C@@H](CCC(=O)N[C@@H](CSC[C@@H](O)c1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000013673713	560220151	/nfs/dbraw/zinc/22/01/51/560220151.db2.gz	SZOWFFWYTHGUAW-MELADBBJSA-N	-1	0	427.479	-0.669	1	0	in-vitro	IBAFRM
[NH3+][C@H](CCC(=O)N[C@@H](CSC[C@@H](O)c1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000013673715	563000197	/nfs/dbraw/zinc/00/01/97/563000197.db2.gz	SZOWFFWYTHGUAW-HZSPNIEDSA-N	-1	0	427.479	-0.669	1	0		IBAFRM
[NH3+][C@H](CCC(=O)N[C@@H](CSC[C@H](O)c1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000013673719	563000282	/nfs/dbraw/zinc/00/02/82/563000282.db2.gz	SZOWFFWYTHGUAW-RDBSUJKOSA-N	-1	0	427.479	-0.669	1	0		IBAFRM
CO[C@H]1C(=O)N2C(C(=O)N(C)CC(=O)[O-])=C(CSc3ccccn3)CS(=O)(=O)[C@H]12	ZINC000013727831	563001544	/nfs/dbraw/zinc/00/15/44/563001544.db2.gz	NYCPXYOCNMNDOB-WMLDXEAASA-N	-1	0	441.487	-0.418	1	0		IBAFRM
CC(C)[C@@H](NC(=O)Cn1ccc2c(=O)n(CC(=O)[O-])c(=O)[nH]c2c1=O)C(=O)C(F)(F)F	ZINC000013746984	563004167	/nfs/dbraw/zinc/00/41/67/563004167.db2.gz	XOFCFVNEUVKTEB-LLVKDONJSA-N	-1	0	446.338	-0.792	1	0		IBAFRM
CC(C)[C@H](NC(=O)Cn1ccc2c(=O)n(CC(=O)[O-])c(=O)[nH]c2c1=O)C(=O)C(F)(F)F	ZINC000013746985	563004105	/nfs/dbraw/zinc/00/41/05/563004105.db2.gz	XOFCFVNEUVKTEB-NSHDSACASA-N	-1	0	446.338	-0.792	1	0		IBAFRM
CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)CCCC1CC[NH2+]CC1)C(=O)[O-]	ZINC000013780066	563006414	/nfs/dbraw/zinc/00/64/14/563006414.db2.gz	SJEPNHXPOPWSIK-KSSFIOAISA-N	-1	0	442.513	-0.543	1	0		IBAFRM
Cn1nnnc1S[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H]2C(=O)N(S(=O)(=O)[O-])[C@@H]21	ZINC000013781299	563006623	/nfs/dbraw/zinc/00/66/23/563006623.db2.gz	SMKRFRGPTBQRGE-UTUOFQBUSA-N	-1	0	440.463	-0.295	1	0		IBAFRM
NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)c2cccc(C(=O)[O-])n2)cc1Cl	ZINC000013799131	563007560	/nfs/dbraw/zinc/00/75/60/563007560.db2.gz	GHLLKKRFLKIVSZ-UHFFFAOYSA-N	-1	0	434.839	-0.020	1	0		IBAFRM
CCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000013814512	563009169	/nfs/dbraw/zinc/00/91/69/563009169.db2.gz	BRWDWFHRRYLIDE-QWRGUYRKSA-N	-1	0	436.487	-0.401	1	0	in-vivo	IBAFRM
Nc1nc(=O)c2c([nH]1)NC[C@@H]([NH2+]Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C2	ZINC000013820127	563009927	/nfs/dbraw/zinc/00/99/27/563009927.db2.gz	OLNLRVHYZZQGBF-JSGCOSHPSA-N	-1	0	444.448	-0.474	1	0		IBAFRM
Nc1nc(=O)c2c([nH]1)NC[C@H]([NH2+]Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C2	ZINC000013820129	563009950	/nfs/dbraw/zinc/00/99/50/563009950.db2.gz	OLNLRVHYZZQGBF-OCCSQVGLSA-N	-1	0	444.448	-0.474	1	0		IBAFRM
NS(=O)(=O)c1ccc(NC(=S)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)[O-])cc1	ZINC000013835664	563012166	/nfs/dbraw/zinc/01/21/66/563012166.db2.gz	ZDBVGUINZAENHX-ZDUSSCGKSA-N	-1	0	440.507	-0.454	1	0		IBAFRM
NS(=O)(=O)c1ccc(NC(=S)N[C@@H](Cc2c[nH]cn2)C(=O)NCC(=O)[O-])cc1	ZINC000013835665	563012182	/nfs/dbraw/zinc/01/21/82/563012182.db2.gz	NMAZHZSPSGSCEM-LBPRGKRZSA-N	-1	0	426.480	-0.844	1	0		IBAFRM
CC(C)N(C(C)C)C(C(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)[O-])N(C(C)C)C(C)C	ZINC000019332740	571740796	/nfs/dbraw/zinc/74/07/96/571740796.db2.gz	RVSTWRHIGKXTLG-QBPKDAKJSA-N	-1	0	436.546	-0.379	1	0	endogenous,in-man	IBAFRM
CC(C)N(C(C)C)C(C(=O)OC[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)[O-])N(C(C)C)C(C)C	ZINC000019332744	571740673	/nfs/dbraw/zinc/74/06/73/571740673.db2.gz	RVSTWRHIGKXTLG-YLFCFFPRSA-N	-1	0	436.546	-0.379	1	0	endogenous,in-man	IBAFRM
CC(C)N(C(C)C)C(C(=O)OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-])N(C(C)C)C(C)C	ZINC000019332748	571740290	/nfs/dbraw/zinc/74/02/90/571740290.db2.gz	RVSTWRHIGKXTLG-YYIAUSFCSA-N	-1	0	436.546	-0.379	1	0	endogenous,in-man	IBAFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]12	ZINC000023551987	563027193	/nfs/dbraw/zinc/02/71/93/563027193.db2.gz	HKVWCHCBKOJRHE-INTQRVTCSA-N	-1	0	444.440	-0.214	1	0		IBAFRM
CNC(=O)N=C(N)NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000024974897	563027399	/nfs/dbraw/zinc/02/73/99/563027399.db2.gz	NXHZAKRRBAPHDQ-HOTGVXAUSA-N	-1	0	434.497	-0.121	1	0	in-vitro	IBAFRM
[NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000026282682	563030747	/nfs/dbraw/zinc/03/07/47/563030747.db2.gz	GAALWJSKDIUONK-RYUDHWBXSA-N	-1	0	442.450	-0.387	1	0	in-vivo	IBAFRM
CC1(C)[C@H](C(=O)OCC(F)(F)F)N2C(=O)[C@@H]([N-]C(=O)C(F)(F)F)[C@H]2S1(=O)=O	ZINC000026377047	563031192	/nfs/dbraw/zinc/03/11/92/563031192.db2.gz	NXVVVSMTVSDJKA-JCGDXUMPSA-N	-1	0	426.291	-0.117	1	0		IBAFRM
CC1(C)[C@H](C(=O)OCC(F)(F)F)N2C(=O)[C@H]([N-]C(=O)C(F)(F)F)[C@H]2S1(=O)=O	ZINC000026379152	563031347	/nfs/dbraw/zinc/03/13/47/563031347.db2.gz	NXVVVSMTVSDJKA-KZLJYQGOSA-N	-1	0	426.291	-0.117	1	0		IBAFRM
NC(=[NH2+])c1ccc(OCCCCC(=O)N[C@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-])cc1	ZINC000026496849	563032618	/nfs/dbraw/zinc/03/26/18/563032618.db2.gz	DBZWVAUGUMRCJB-KGLIPLIRSA-N	-1	0	438.437	-0.959	1	0		IBAFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3ccc(O)cc3)[C@@H]2OC1	ZINC000026503573	563032877	/nfs/dbraw/zinc/03/28/77/563032877.db2.gz	RDLDGVSRRZWQNT-CJNGLKHVSA-N	-1	0	446.445	-0.728	1	0		IBAFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3ccc(O)cc3)[C@H]2OC1	ZINC000026503577	563032886	/nfs/dbraw/zinc/03/28/86/563032886.db2.gz	RDLDGVSRRZWQNT-CZUORRHYSA-N	-1	0	446.445	-0.728	1	0		IBAFRM
CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CCNC(=O)c1ccc(C(N)=[NH2+])cc1)C(=O)[O-]	ZINC000027097326	563039456	/nfs/dbraw/zinc/03/94/56/563039456.db2.gz	RRUJJOMANFUDEN-BBRMVZONSA-N	-1	0	449.464	-0.725	1	0	in-vivo	IBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](N)c3cccc4c3OCO4)[C@@H]2SC1	ZINC000027329395	563041665	/nfs/dbraw/zinc/04/16/65/563041665.db2.gz	IPJKQKOZROQMQB-LXIYXOSZSA-N	-1	0	449.441	-0.283	1	0		IBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](N)c3cccc4c3OCO4)[C@H]2SC1	ZINC000027329397	563041719	/nfs/dbraw/zinc/04/17/19/563041719.db2.gz	IPJKQKOZROQMQB-ZJNRKIDTSA-N	-1	0	449.441	-0.283	1	0		IBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](O)c3ccc4c(c3)CCO4)[C@@H]2SC1	ZINC000027331645	563041717	/nfs/dbraw/zinc/04/17/17/563041717.db2.gz	GJQJMUAHMIWJTN-QOKNQOGYSA-N	-1	0	448.453	-0.043	1	0		IBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](O)c3ccc4c(c3)CCO4)[C@H]2SC1	ZINC000027331649	563041710	/nfs/dbraw/zinc/04/17/10/563041710.db2.gz	GJQJMUAHMIWJTN-URLQWDBASA-N	-1	0	448.453	-0.043	1	0		IBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](N)c3ccc4c(c3)OCO4)[C@@H]2SC1	ZINC000027408368	563041890	/nfs/dbraw/zinc/04/18/90/563041890.db2.gz	ILYKYTBROMLDHC-DEYYWGMASA-N	-1	0	449.441	-0.283	1	0		IBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](N)c3ccc4c(c3)OCO4)[C@H]2SC1	ZINC000027408373	563041835	/nfs/dbraw/zinc/04/18/35/563041835.db2.gz	ILYKYTBROMLDHC-SUNYJGFJSA-N	-1	0	449.441	-0.283	1	0		IBAFRM
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])On3nnc4ccccc43)O2)c(=O)[nH]c1=O	ZINC000027433215	563042388	/nfs/dbraw/zinc/04/23/88/563042388.db2.gz	JTSCHAPEXAEOOJ-BFHYXJOUSA-N	-1	0	439.321	-0.516	1	0		IBAFRM
NS(=O)(=O)c1ccc(NC(=S)NCCC(=O)N[C@H](Cc2c[nH]cn2)C(=O)[O-])cc1	ZINC000027549964	563043447	/nfs/dbraw/zinc/04/34/47/563043447.db2.gz	ZDBVGUINZAENHX-CYBMUJFWSA-N	-1	0	440.507	-0.454	1	0		IBAFRM
NS(=O)(=O)c1ccc(NC(=S)N[C@H](Cc2c[nH]cn2)C(=O)NCC(=O)[O-])cc1	ZINC000027554414	563043659	/nfs/dbraw/zinc/04/36/59/563043659.db2.gz	NMAZHZSPSGSCEM-GFCCVEGCSA-N	-1	0	426.480	-0.844	1	0		IBAFRM
COc1ccc(C[C@@H](NC(=O)CNC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)[O-])cc1	ZINC000027646495	563045054	/nfs/dbraw/zinc/04/50/54/563045054.db2.gz	WFLHAMDIHLLTAY-MRXNPFEDSA-N	-1	0	435.458	-0.116	1	0		IBAFRM
COc1ccc(C[C@H](NC(=O)CNC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)[O-])cc1	ZINC000027646499	563045094	/nfs/dbraw/zinc/04/50/94/563045094.db2.gz	WFLHAMDIHLLTAY-INIZCTEOSA-N	-1	0	435.458	-0.116	1	0		IBAFRM
Nc1nc(=O)c2c([nH]1)NC[C@H]([NH2+]Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)C2	ZINC000027710438	563045676	/nfs/dbraw/zinc/04/56/76/563045676.db2.gz	OLNLRVHYZZQGBF-TZMCWYRMSA-N	-1	0	444.448	-0.474	1	0		IBAFRM
Nc1nc(=O)c2c([nH]1)NC[C@@H]([NH2+]Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)C2	ZINC000027710441	563045629	/nfs/dbraw/zinc/04/56/29/563045629.db2.gz	OLNLRVHYZZQGBF-GXTWGEPZSA-N	-1	0	444.448	-0.474	1	0		IBAFRM
CSCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000027745698	563046586	/nfs/dbraw/zinc/04/65/86/563046586.db2.gz	WOKXEQLPBLLWHC-MJBXVCDLSA-N	-1	0	427.479	-0.456	1	0		IBAFRM
Cc1nc(CC(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4cn[nH]n4)CS[C@@H]23)no1	ZINC000027755973	563046773	/nfs/dbraw/zinc/04/67/73/563046773.db2.gz	ONPURUYFONJARK-FZMZJTMJSA-N	-1	0	437.463	-0.430	1	0		IBAFRM
Cc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4cn[nH]n4)CS[C@@H]23)no1	ZINC000027755983	563046806	/nfs/dbraw/zinc/04/68/06/563046806.db2.gz	ONPURUYFONJARK-RISCZKNCSA-N	-1	0	437.463	-0.430	1	0		IBAFRM
Cc1nc(CC(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4cn[nH]n4)CS[C@H]23)no1	ZINC000027755992	563046810	/nfs/dbraw/zinc/04/68/10/563046810.db2.gz	ONPURUYFONJARK-SMDDNHRTSA-N	-1	0	437.463	-0.430	1	0		IBAFRM
Cc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4cn[nH]n4)CS[C@H]23)no1	ZINC000027756002	563046840	/nfs/dbraw/zinc/04/68/40/563046840.db2.gz	ONPURUYFONJARK-BXUZGUMPSA-N	-1	0	437.463	-0.430	1	0		IBAFRM
[NH3+][C@H](CCC(=O)N[C@@H](CSC(=O)OCc1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000027983186	563048683	/nfs/dbraw/zinc/04/86/83/563048683.db2.gz	ASKLIFLGJJZFTM-OLZOCXBDSA-N	-1	0	441.462	-0.066	1	0		IBAFRM
[NH3+][C@@H](CCC(=O)N[C@H](CSC(=O)OCc1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000027983192	563048615	/nfs/dbraw/zinc/04/86/15/563048615.db2.gz	ASKLIFLGJJZFTM-QWHCGFSZSA-N	-1	0	441.462	-0.066	1	0		IBAFRM
[NH3+][C@H](CCC(=O)N[C@H](CSC(=O)OCc1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000027983197	563048637	/nfs/dbraw/zinc/04/86/37/563048637.db2.gz	ASKLIFLGJJZFTM-CHWSQXEVSA-N	-1	0	441.462	-0.066	1	0		IBAFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](O)c3ccccc3)[C@@H]2OC1	ZINC000028020468	563050049	/nfs/dbraw/zinc/05/00/49/563050049.db2.gz	WNEPWYQQVULKKQ-RBOXIYTFSA-N	-1	0	446.445	-0.942	1	0		IBAFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](O)c3ccccc3)[C@H]2OC1	ZINC000028020473	563050081	/nfs/dbraw/zinc/05/00/81/563050081.db2.gz	WNEPWYQQVULKKQ-DETPVDSQSA-N	-1	0	446.445	-0.942	1	0		IBAFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cc3ccc(O)cc3)[C@@H]2OC1	ZINC000028091528	563050309	/nfs/dbraw/zinc/05/03/09/563050309.db2.gz	RDLDGVSRRZWQNT-BBRMVZONSA-N	-1	0	446.445	-0.728	1	0		IBAFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cc3ccc(O)cc3)[C@H]2OC1	ZINC000028091532	563050310	/nfs/dbraw/zinc/05/03/10/563050310.db2.gz	RDLDGVSRRZWQNT-XJKSGUPXSA-N	-1	0	446.445	-0.728	1	0		IBAFRM
[NH3+][C@H](CCC(=O)N[C@H](CS[C@@H](CO)c1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000028524634	563056521	/nfs/dbraw/zinc/05/65/21/563056521.db2.gz	CZKKOKOXWRMXOQ-MCIONIFRSA-N	-1	0	427.479	-0.669	1	0		IBAFRM
[NH3+][C@H](CCC(=O)N[C@H](CSC[C@@H](O)c1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000028524731	563056517	/nfs/dbraw/zinc/05/65/17/563056517.db2.gz	SZOWFFWYTHGUAW-MGPQQGTHSA-N	-1	0	427.479	-0.669	1	0		IBAFRM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](Cn2cc(C(=O)c3ccccc3[O-])nn2)[C@@H](O)[C@H]1O	ZINC000028566456	563058242	/nfs/dbraw/zinc/05/82/42/563058242.db2.gz	CNIRGBSDBGTVOK-BGIGGGFGSA-N	-1	0	438.404	-0.744	1	0		IBAFRM
CC(=O)O[C@H]1O[C@H]([C@]2(O)c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](O)[C@H]1O	ZINC000028652368	560091505	/nfs/dbraw/zinc/09/15/05/560091505.db2.gz	OQNNWFYYFFGLHR-UQOPEDAQSA-N	-1	0	446.408	-0.443	1	0	biogenic,in-vitro	IBAFRM
NC(=O)CC[C@H](NC(=O)c1ccc(NC[C@@H]2CNc3[nH]c(N)nc(=O)c3N2)cc1)C(=O)[O-]	ZINC000028764808	563063999	/nfs/dbraw/zinc/06/39/99/563063999.db2.gz	GIPGZOYCBZBYHG-NEPJUHHUSA-N	-1	0	444.452	-0.881	1	0		IBAFRM
NC(=O)CC[C@H](NC(=O)c1ccc(NC[C@H]2CNc3[nH]c(N)nc(=O)c3N2)cc1)C(=O)[O-]	ZINC000028764809	563064012	/nfs/dbraw/zinc/06/40/12/563064012.db2.gz	GIPGZOYCBZBYHG-RYUDHWBXSA-N	-1	0	444.452	-0.881	1	0		IBAFRM
CC(=O)N[C@@H]1[C@H](O)C[C@@](Oc2ccccc2C(F)F)(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO	ZINC000028768147	563064185	/nfs/dbraw/zinc/06/41/85/563064185.db2.gz	XZNYWCOLOALQTM-XMMNNMTKSA-N	-1	0	435.376	-0.848	1	0		IBAFRM
O=C([O-])c1cnn(-c2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NC3CCCC3)n2)c1	ZINC000028817650	563064720	/nfs/dbraw/zinc/06/47/20/563064720.db2.gz	KQNIKZQXSHVQCH-LSCFUAHRSA-N	-1	0	445.436	-0.324	1	0		IBAFRM
O=C([O-])CN1CCN(CC[N@H+](CC(=O)[O-])Cc2ccccc2)CC[NH+](CC(=O)[O-])CC1	ZINC000029053142	563073149	/nfs/dbraw/zinc/07/31/49/563073149.db2.gz	GQUJXGXJAOLYNX-UHFFFAOYSA-N	-1	0	436.509	-0.338	1	0		IBAFRM
CCC[C@H]1C(=O)N(CS(=O)(=O)[N-][C@H](Cc2ccccc2)C(=O)OC)S(=O)(=O)N1C	ZINC000029133117	563075846	/nfs/dbraw/zinc/07/58/46/563075846.db2.gz	VLDNCTXEFKVCAM-CABCVRRESA-N	-1	0	447.535	-0.165	1	0		IBAFRM
CCC[C@@H]1C(=O)N(CS(=O)(=O)[N-][C@H](Cc2ccccc2)C(=O)OC)S(=O)(=O)N1C	ZINC000029133119	563075878	/nfs/dbraw/zinc/07/58/78/563075878.db2.gz	VLDNCTXEFKVCAM-HUUCEWRRSA-N	-1	0	447.535	-0.165	1	0		IBAFRM
CCC[C@H]1C(=O)N(CS(=O)(=O)[N-][C@@H](Cc2ccccc2)C(=O)OC)S(=O)(=O)N1C	ZINC000029133126	563075855	/nfs/dbraw/zinc/07/58/55/563075855.db2.gz	VLDNCTXEFKVCAM-GJZGRUSLSA-N	-1	0	447.535	-0.165	1	0		IBAFRM
CCC[C@@H]1C(=O)N(CS(=O)(=O)[N-][C@@H](Cc2ccccc2)C(=O)OC)S(=O)(=O)N1C	ZINC000029133128	563075805	/nfs/dbraw/zinc/07/58/05/563075805.db2.gz	VLDNCTXEFKVCAM-LSDHHAIUSA-N	-1	0	447.535	-0.165	1	0		IBAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)NCCC(=O)[O-])C3)[C@H](C)[C@H]12	ZINC000029394185	563079120	/nfs/dbraw/zinc/07/91/20/563079120.db2.gz	STQUCBCXRAVUTO-COWZEHKDSA-N	-1	0	427.479	-0.805	1	0		IBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](c3ccccc3)N(C)N)[C@@H]2SC1	ZINC000029398441	563079159	/nfs/dbraw/zinc/07/91/59/563079159.db2.gz	XXQWUUKVBYWFNR-LBTNJELSSA-N	-1	0	434.474	-0.165	1	0		IBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](c3ccccc3)N(C)N)[C@@H]2SC1	ZINC000029398444	563079280	/nfs/dbraw/zinc/07/92/80/563079280.db2.gz	XXQWUUKVBYWFNR-GLJUWKHASA-N	-1	0	434.474	-0.165	1	0		IBAFRM
NS(=O)(=O)c1cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)NCC(=O)[O-])ccc1Cl	ZINC000029479913	563080994	/nfs/dbraw/zinc/08/09/94/563080994.db2.gz	LBJJOMPPSOOUCI-NSHDSACASA-N	-1	0	429.842	-0.748	1	0		IBAFRM
NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CC(=O)[O-])NC(=O)c1ccc2n[nH]nc2c1	ZINC000029553308	563082034	/nfs/dbraw/zinc/08/20/34/563082034.db2.gz	AGYZNRHTXLCKTA-GJZGRUSLSA-N	-1	0	425.405	-0.861	1	0		IBAFRM
CC(C)[C@@H](NC(=O)[C@H](CSC(=O)N(C)C)NC(=O)CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000029559014	563082227	/nfs/dbraw/zinc/08/22/27/563082227.db2.gz	UCQJBFJDKLIDLC-GMXVVIOVSA-N	-1	0	434.515	-0.306	1	0		IBAFRM
O=C([O-])[C@H]1O[C@H](Oc2ccc([C@@]3(c4ccccc4)NC(=O)NC3=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000031425358	563083338	/nfs/dbraw/zinc/08/33/38/563083338.db2.gz	RCYKZSJKDMUDIE-XYEUQHLESA-N	-1	0	444.396	-0.959	1	0	world	IBAFRM
O=C([O-])[C@H]1O[C@@H](Oc2ccc([C@@]3(c4ccccc4)NC(=O)NC3=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000031425359	563083318	/nfs/dbraw/zinc/08/33/18/563083318.db2.gz	RCYKZSJKDMUDIE-AJRPKXGJSA-N	-1	0	444.396	-0.959	1	0	world	IBAFRM
O=C([O-])[C@H]1O[C@H](Oc2ccc([C@]3(c4ccccc4)NC(=O)NC3=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000031425360	563083300	/nfs/dbraw/zinc/08/33/00/563083300.db2.gz	RCYKZSJKDMUDIE-FFPQSQGWSA-N	-1	0	444.396	-0.959	1	0	world	IBAFRM
O=C([O-])[C@H]1O[C@@H](Oc2ccc([C@]3(c4ccccc4)NC(=O)NC3=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000031425361	563083354	/nfs/dbraw/zinc/08/33/54/563083354.db2.gz	RCYKZSJKDMUDIE-NQUUYQAJSA-N	-1	0	444.396	-0.959	1	0	world	IBAFRM
CC(=O)N[C@@H](CCSC[C@H]1O[C@@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)C(=O)[O-]	ZINC000032138276	563084091	/nfs/dbraw/zinc/08/40/91/563084091.db2.gz	RMJHGHIGJKAQAT-OSXOSPNDSA-N	-1	0	425.467	-0.655	1	0		IBAFRM
CC(=O)N[C@H](CCSC[C@H]1O[C@@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)C(=O)[O-]	ZINC000032138277	563084111	/nfs/dbraw/zinc/08/41/11/563084111.db2.gz	RMJHGHIGJKAQAT-WWRHJZOGSA-N	-1	0	425.467	-0.655	1	0		IBAFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](O)c3ccccc3)[C@@H]2OC1	ZINC000034064697	563085466	/nfs/dbraw/zinc/08/54/66/563085466.db2.gz	WNEPWYQQVULKKQ-GHJWDPDVSA-N	-1	0	446.445	-0.942	1	0		IBAFRM
CC(=O)OCCc1c([O-])n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O	ZINC000034090843	563085578	/nfs/dbraw/zinc/08/55/78/563085578.db2.gz	ODURABIAEVLJGA-UHFFFAOYSA-N	-1	0	439.428	-0.094	1	0		IBAFRM
COC(=O)Cc1c([O-])n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O	ZINC000034090853	563085575	/nfs/dbraw/zinc/08/55/75/563085575.db2.gz	AUUZUBSZKARCHX-UHFFFAOYSA-N	-1	0	425.401	-0.484	1	0		IBAFRM
CN(C)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c([O-])c(=O)n1C	ZINC000040424473	563102965	/nfs/dbraw/zinc/10/29/65/563102965.db2.gz	WGLILLWPZIBWTQ-UHFFFAOYSA-N	-1	0	433.440	-0.006	1	0		IBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](N)c3cccc4c3OCO4)[C@H]2SC1	ZINC000040488912	563104041	/nfs/dbraw/zinc/10/40/41/563104041.db2.gz	IPJKQKOZROQMQB-FHSNZYRGSA-N	-1	0	449.441	-0.283	1	0		IBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](N)c3cccc4c3OCO4)[C@@H]2SC1	ZINC000040488914	563104086	/nfs/dbraw/zinc/10/40/86/563104086.db2.gz	IPJKQKOZROQMQB-VBHSOAQHSA-N	-1	0	449.441	-0.283	1	0		IBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](N)c3ccc4c(c3)OCO4)[C@H]2SC1	ZINC000040492059	563104008	/nfs/dbraw/zinc/10/40/08/563104008.db2.gz	ILYKYTBROMLDHC-QWQRMKEZSA-N	-1	0	449.441	-0.283	1	0		IBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](N)c3ccc4c(c3)OCO4)[C@@H]2SC1	ZINC000040492061	563104094	/nfs/dbraw/zinc/10/40/94/563104094.db2.gz	ILYKYTBROMLDHC-GLJUWKHASA-N	-1	0	449.441	-0.283	1	0		IBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc4c(c3)CCO4)[C@H]2SC1	ZINC000040492089	563104149	/nfs/dbraw/zinc/10/41/49/563104149.db2.gz	UXQJDXAJUDFTOO-SPYBWZPUSA-N	-1	0	447.469	-0.077	1	0		IBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc4c(c3)CCO4)[C@@H]2SC1	ZINC000040492091	563104129	/nfs/dbraw/zinc/10/41/29/563104129.db2.gz	UXQJDXAJUDFTOO-CLCXKQKWSA-N	-1	0	447.469	-0.077	1	0		IBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](N)c3ccc4c(c3)CCO4)[C@H]2SC1	ZINC000040492093	563104184	/nfs/dbraw/zinc/10/41/84/563104184.db2.gz	UXQJDXAJUDFTOO-ZRGWGRIASA-N	-1	0	447.469	-0.077	1	0		IBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](N)c3ccc4c(c3)CCO4)[C@@H]2SC1	ZINC000040492095	563104142	/nfs/dbraw/zinc/10/41/42/563104142.db2.gz	UXQJDXAJUDFTOO-VCBZYWHSSA-N	-1	0	447.469	-0.077	1	0		IBAFRM
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1n1cc(-c2ccc(F)cc2)nn1	ZINC000040575962	563105296	/nfs/dbraw/zinc/10/52/96/563105296.db2.gz	GKMZEVUUCZOULF-QBBQCFRVSA-N	-1	0	436.396	-0.789	1	0		IBAFRM
CC(=O)N[C@@H]1[C@H](O)C[C@](Oc2ccccc2C(F)F)(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO	ZINC000040609560	563105533	/nfs/dbraw/zinc/10/55/33/563105533.db2.gz	XZNYWCOLOALQTM-MIEGDJPQSA-N	-1	0	435.376	-0.848	1	0		IBAFRM
NC1=[NH+][C@H](N)C(CCCCc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)=C(N)N1	ZINC000040619802	563105635	/nfs/dbraw/zinc/10/56/35/563105635.db2.gz	NPCQTBPFHGVJJV-HOCLYGCPSA-N	-1	0	432.481	-0.180	1	0		IBAFRM
NC1=[NH+][C@@H](N)C(CCCCc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)=C(N)N1	ZINC000040619805	563105629	/nfs/dbraw/zinc/10/56/29/563105629.db2.gz	NPCQTBPFHGVJJV-GOEBONIOSA-N	-1	0	432.481	-0.180	1	0		IBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](O)c3ccc4c(c3)CCO4)[C@H]2SC1	ZINC000040712534	563105993	/nfs/dbraw/zinc/10/59/93/563105993.db2.gz	GJQJMUAHMIWJTN-ZSZQSSIHSA-N	-1	0	448.453	-0.043	1	0		IBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](O)c3ccc4c(c3)CCO4)[C@@H]2SC1	ZINC000040712537	563106045	/nfs/dbraw/zinc/10/60/45/563106045.db2.gz	GJQJMUAHMIWJTN-GMBSWORKSA-N	-1	0	448.453	-0.043	1	0		IBAFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2OC1	ZINC000040747281	563106090	/nfs/dbraw/zinc/10/60/90/563106090.db2.gz	WNEPWYQQVULKKQ-AXAPSJFSSA-N	-1	0	446.445	-0.942	1	0		IBAFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2OC1	ZINC000040747286	563106139	/nfs/dbraw/zinc/10/61/39/563106139.db2.gz	WNEPWYQQVULKKQ-NORZTCDRSA-N	-1	0	446.445	-0.942	1	0		IBAFRM
CCc1ccc(-c2cn([C@H]3C=C(C(=O)[O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]3NC(C)=O)nn2)cc1	ZINC000040763369	563106411	/nfs/dbraw/zinc/10/64/11/563106411.db2.gz	ICAPVQDEIMQERZ-APQLOABGSA-N	-1	0	446.460	-0.365	1	0		IBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](c3ccccc3)N(C)N)[C@H]2SC1	ZINC000040800924	563106814	/nfs/dbraw/zinc/10/68/14/563106814.db2.gz	XXQWUUKVBYWFNR-HBUWYVDXSA-N	-1	0	434.474	-0.165	1	0		IBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](c3ccccc3)N(C)N)[C@H]2SC1	ZINC000040800928	563106809	/nfs/dbraw/zinc/10/68/09/563106809.db2.gz	XXQWUUKVBYWFNR-QWQRMKEZSA-N	-1	0	434.474	-0.165	1	0		IBAFRM
Cc1nc([N-]S(=O)(=O)c2ccc(C)cc2)sc1C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000040977017	563115511	/nfs/dbraw/zinc/11/55/11/563115511.db2.gz	ZTIPYBYVMMZULS-QMPXSYISSA-N	-1	0	444.531	-0.054	1	0		IBAFRM
Cc1ccc(S(=O)(=O)N(CCOC[P@@](=O)([O-])O)Cn2ccc(=O)[nH]c2=O)cc1	ZINC000043060205	563117583	/nfs/dbraw/zinc/11/75/83/563117583.db2.gz	ODJAUQMNTOVEJT-UHFFFAOYSA-N	-1	0	433.379	-0.355	1	0		IBAFRM
Cc1ccc(S(=O)(=O)N(CCOC[P@@](=O)([O-])O)Cn2cc(C)c(=O)[nH]c2=O)cc1	ZINC000043066684	563117932	/nfs/dbraw/zinc/11/79/32/563117932.db2.gz	FSJQXPJTAXREIT-UHFFFAOYSA-N	-1	0	447.406	-0.046	1	0		IBAFRM
Cc1ccc(S(=O)(=O)N(CCOC[P@@](=O)([O-])O)Cn2ccc(N)nc2=O)cc1	ZINC000043073547	563118135	/nfs/dbraw/zinc/11/81/35/563118135.db2.gz	VRSNSPOLXXCACA-UHFFFAOYSA-N	-1	0	432.395	-0.066	1	0		IBAFRM
CC(=O)N[C@@H](CCSC[C@H]1O[C@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)C(=O)[O-]	ZINC000049016174	563135406	/nfs/dbraw/zinc/13/54/06/563135406.db2.gz	RMJHGHIGJKAQAT-CQLYOCRWSA-N	-1	0	425.467	-0.655	1	0		IBAFRM
CC(=O)N[C@H](CCSC[C@H]1O[C@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)C(=O)[O-]	ZINC000049016179	563135427	/nfs/dbraw/zinc/13/54/27/563135427.db2.gz	RMJHGHIGJKAQAT-ZPFNRVMVSA-N	-1	0	425.467	-0.655	1	0		IBAFRM
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(CC2CCC(C(=O)[O-])CC2)nc3N)[C@H](O)[C@@H]1O	ZINC000049031356	563135764	/nfs/dbraw/zinc/13/57/64/563135764.db2.gz	NGIPWYMHJOWWDB-GJMRKYACSA-N	-1	0	448.480	-0.403	1	0		IBAFRM
CCNC(=O)[C@H]1O[C@H](n2cnc3c2nc(CC2CCC(C(=O)[O-])CC2)nc3N)[C@H](O)[C@@H]1O	ZINC000049031359	563135769	/nfs/dbraw/zinc/13/57/69/563135769.db2.gz	NGIPWYMHJOWWDB-OPORPKKQSA-N	-1	0	448.480	-0.403	1	0		IBAFRM
CCCCCCc1cn(C[C@@H](O)[C@@H](O)[C@@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2NC(C)=O)nn1	ZINC000064560034	563156163	/nfs/dbraw/zinc/15/61/63/563156163.db2.gz	NTAOCKXIDZRYQV-QBBQCFRVSA-N	-1	0	426.470	-0.644	1	0		IBAFRM
CC(/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2)=C/C(=O)[O-]	ZINC000064622595	291304880	/nfs/dbraw/zinc/30/48/80/291304880.db2.gz	UHHVHDDICOEBTQ-WTZDRGJSSA-N	-1	0	444.477	-0.921	1	0	biogenic,in-vitro	IBAFRM
O=C([O-])c1cc2c3ccccc3[nH]c2c([C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1	ZINC000070455565	291308534	/nfs/dbraw/zinc/30/85/34/291308534.db2.gz	AGQOSVXAFUORER-GOPHKZMVSA-N	-1	0	433.393	-0.998	1	0	biogenic,in-vitro	IBAFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cn3cccc3)[C@H]2SC1	ZINC000078414985	563172880	/nfs/dbraw/zinc/17/28/80/563172880.db2.gz	YAUDXVRLVXNAPC-BXUZGUMPSA-N	-1	0	435.491	-0.458	1	0		IBAFRM
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(=O)Nc1ccc(Cl)cc1	ZINC000084711680	563177547	/nfs/dbraw/zinc/17/75/47/563177547.db2.gz	KPZKTGAIAMOEAH-OVJXPFRRSA-N	-1	0	443.840	-0.584	1	0		IBAFRM
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(=S)Nc1ccccc1F	ZINC000084723670	563177991	/nfs/dbraw/zinc/17/79/91/563177991.db2.gz	DHPOMTDOSQUMAQ-OVJXPFRRSA-N	-1	0	443.453	-0.933	1	0		IBAFRM
O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c21	ZINC000085531679	560072533	/nfs/dbraw/zinc/07/25/33/560072533.db2.gz	DLIKSSGEMUFQOK-IEELQCQUSA-N	-1	0	434.397	-0.017	1	0	biogenic,in-vitro	IBAFRM
O=C([O-])C1CCN(C(=O)O[C@@H]2CCCC[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC1	ZINC000095565008	563183158	/nfs/dbraw/zinc/18/31/58/563183158.db2.gz	PEUPOEAOORRHIP-NQKASHHOSA-N	-1	0	433.454	-0.953	1	0		IBAFRM
O=C([O-])CNC(=O)c1cccc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1	ZINC000095565031	563183157	/nfs/dbraw/zinc/18/31/57/563183157.db2.gz	SDXZYTNKAIYNCL-LGOLQKBTSA-N	-1	0	433.413	-0.653	1	0		IBAFRM
O=C([O-])CCNC(=O)c1ccc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000095565035	563183248	/nfs/dbraw/zinc/18/32/48/563183248.db2.gz	YYARZZJHXZRYTH-VSVJCKIPSA-N	-1	0	447.440	-0.263	1	0		IBAFRM
O=C([O-])C1CCN(C(=O)O[C@@H]2CCCC[C@H]2O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1	ZINC000095565149	563183256	/nfs/dbraw/zinc/18/32/56/563183256.db2.gz	PEUPOEAOORRHIP-XTKUNFOOSA-N	-1	0	433.454	-0.953	1	0		IBAFRM
O=C([O-])CNC(=O)c1ccc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000095565165	563183232	/nfs/dbraw/zinc/18/32/32/563183232.db2.gz	XYRDJHOLVSFUCC-LGOLQKBTSA-N	-1	0	433.413	-0.653	1	0		IBAFRM
O=S(=O)([O-])CCc1cccc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1	ZINC000095565298	563183241	/nfs/dbraw/zinc/18/32/41/563183241.db2.gz	VPXAVWSCFIPWCG-UEDWAMCQSA-N	-1	0	440.470	-0.037	1	0		IBAFRM
C[C@H](NC(=O)c1cnc2c(nc(N)[nH]c2=O)n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000095596464	563191525	/nfs/dbraw/zinc/19/15/25/563191525.db2.gz	HMLWEHMRLLXUDM-ONGXEEELSA-N	-1	0	425.405	-0.774	1	0		IBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NS(=O)(=O)c3ccc(N)cc3)[C@H]2SC1	ZINC000096932769	563198910	/nfs/dbraw/zinc/19/89/10/563198910.db2.gz	UUWXLYFLKBDEID-IUODEOHRSA-N	-1	0	427.460	-0.267	1	0		IBAFRM
CC1(C)O[C@@H]2[C@@H](COS(=O)(=O)[O-])O[C@@H](n3c4nc(N)[nH]c(=O)c4[nH]c3=S)[C@@H]2O1	ZINC000036388069	563094693	/nfs/dbraw/zinc/09/46/93/563094693.db2.gz	LRMGTWMMFJIQKS-KQYNXXCUSA-N	-1	0	435.440	-0.399	3	0		IBAFRM
CC1(C)O[C@@H]2[C@@H](COS(=O)(=O)[O-])O[C@@H](n3cc(Br)c(=O)[nH]c3=O)[C@@H]2O1	ZINC000061948272	563151551	/nfs/dbraw/zinc/15/15/51/563151551.db2.gz	MOBIAVLKIKGPHF-FDDDBJFASA-N	-1	0	443.228	-0.464	3	0		IBAFRM