smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])C[NH2+][C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CCc2[nH]ncc2C1	ZINC000013488037	562968096	/nfs/dbraw/zinc/96/80/96/562968096.db2.gz	JKYIDXULSOUUJY-UIFIKXQLSA-N	0	2	459.591	1.635	1	0		JDAFLN
O=C([O-])C[C@H](NC(=O)Cn1cccc(NCc2ccc3c([nH+]2)NCCC3)c1=O)c1cccnc1	ZINC000013489938	562969055	/nfs/dbraw/zinc/96/90/55/562969055.db2.gz	CDIQJJMJTFHODD-FQEVSTJZSA-N	0	2	462.510	1.941	1	0		JDAFLN
COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCN4CCOCC4)c(=O)c3c2)c1	ZINC000020727174	563016448	/nfs/dbraw/zinc/01/64/48/563016448.db2.gz	BXLRDCYSNMMGSD-UHFFFAOYSA-N	0	2	486.550	1.400	3	0		JDAFLN
COc1cccc(NS(=O)(=O)c2ccc3ncc(C(=O)NCCN4CCOCC4)c(O)c3c2)c1	ZINC000020727174	563016450	/nfs/dbraw/zinc/01/64/50/563016450.db2.gz	BXLRDCYSNMMGSD-UHFFFAOYSA-N	0	2	486.550	1.400	3	0		JDAFLN
CC(C)(C)OC(=O)CNC(=O)c1nc(N2CCCCS2(=O)=O)cc(Br)c1O	ZINC000038335842	563133898	/nfs/dbraw/zinc/13/38/98/563133898.db2.gz	NDEBWUYMILKASF-UHFFFAOYSA-N	0	2	464.338	1.551	1	0		JDAFLN
Cc1ccc(S(=O)(=O)n2ccc(CN3CCN(c4ccc(Cl)nn4)CC3)c(O)c2=O)cc1	ZINC000038911329	563135731	/nfs/dbraw/zinc/13/57/31/563135731.db2.gz	WKOHXGUFCXFRQQ-UHFFFAOYSA-N	0	2	475.958	1.865	1	0		JDAFLN
CCOC(=O)c1ccc(Cn2c3nc4c(c(=O)n(C)c(=O)n4C)n3c(=O)c(CC=C(C)C)c2O)cc1	ZINC000040632038	563147096	/nfs/dbraw/zinc/14/70/96/563147096.db2.gz	NXNWTPKGPWMOIS-UHFFFAOYSA-N	0	2	493.520	1.486	1	0		JDAFLN
COc1ccc(Cn2c3nc4c(c(=O)n(C)c(=O)n4C)n3c(=O)c(CC=C(C)C)c2O)cc1	ZINC000040631876	563147141	/nfs/dbraw/zinc/14/71/41/563147141.db2.gz	QWSQVXWRUHTTCI-UHFFFAOYSA-N	0	2	451.483	1.318	1	0		JDAFLN
COC(=O)c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1	ZINC000049049594	563199780	/nfs/dbraw/zinc/19/97/80/563199780.db2.gz	IPCGBJAZJCVRAN-UHFFFAOYSA-N	0	2	456.434	1.788	1	0		JDAFLN
O=C([O-])C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c([nH+]2)NCCC3)C1=O)c1cccnc1	ZINC000013436048	562962306	/nfs/dbraw/zinc/96/23/06/562962306.db2.gz	VJTDBRLHPYYFBZ-PXNSSMCTSA-N	0	2	451.527	1.948	1	0		JDAFLN
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[NH2+][C@@H](C(C)C)[P@@](=O)([O-])O	ZINC000013733532	562985710	/nfs/dbraw/zinc/98/57/10/562985710.db2.gz	WECSUDLXQSZWSU-BBTUJRGHSA-N	0	2	457.508	1.633	1	0		JDAFLN
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[NH2+][C@@H](C(C)C)[P@](=O)([O-])O	ZINC000013733532	562985712	/nfs/dbraw/zinc/98/57/12/562985712.db2.gz	WECSUDLXQSZWSU-BBTUJRGHSA-N	0	2	457.508	1.633	1	0		JDAFLN
CC[C@@]1(NC(=O)C(F)(F)F)C(=O)N2[C@@H]1S(=O)(=O)C(C)(C)[C@@H]2C(=O)OCc1ccccc1	ZINC000026383798	563026886	/nfs/dbraw/zinc/02/68/86/563026886.db2.gz	MKMWHMQBOPUMNV-BJOOFOGMSA-N	0	2	462.446	1.301	1	0		JDAFLN
CNC(=O)[C@@H]1CCCNN1C(=O)[C@H](CCOc1ccc(CC2CCCC2)cc1)[NH2+][C@H](C)C(=O)[O-]	ZINC000029473857	563104756	/nfs/dbraw/zinc/10/47/56/563104756.db2.gz	XLTQUMHXLKQUTQ-WTNAPCKOSA-N	0	2	474.602	1.861	1	0		JDAFLN
CC(C)=CCc1c(O)n(Cc2ccc([S@](C)=O)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O	ZINC000040465343	563144102	/nfs/dbraw/zinc/14/41/02/563144102.db2.gz	DGNYMEFUXIXOQO-UUWRZZSWSA-N	0	2	483.550	1.047	1	0		JDAFLN
CC(=O)O[C@H]1[C@@H](O)[C@H](Oc2c(=O)c3c(O)cc(O)cc3oc2-c2ccc(O)cc2)O[C@@H](C)[C@@H]1O	ZINC000040891808	563153196	/nfs/dbraw/zinc/15/31/96/563153196.db2.gz	APRVHMRKRPHQLM-NDUFOHEISA-N	0	2	474.418	1.354	1	0	biogenic,in-vitro	JDAFLN
NS(=O)(=O)c1cc2c(cc1Cl)NC(C(=O)c1cc(=O)c3ccc(O)cc3o1)=NS2(=O)=O	ZINC000001630096	562921842	/nfs/dbraw/zinc/92/18/42/562921842.db2.gz	CLWGBCZPYDLUOV-UHFFFAOYSA-N	0	2	483.867	1.195	1	0		JDAFLN
Nc1c(Br)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br	ZINC000013520223	562970698	/nfs/dbraw/zinc/97/06/98/562970698.db2.gz	FOUMLJPHHOLTNI-UHFFFAOYSA-N	0	2	493.184	1.094	1	0		JDAFLN
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(C)C)[NH2+][C@@H](C(C)C)[P@@](=O)([O-])O	ZINC000013733529	562985725	/nfs/dbraw/zinc/98/57/25/562985725.db2.gz	WECSUDLXQSZWSU-LVCYWYKZSA-N	0	2	457.508	1.633	1	0		JDAFLN
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(C)C)[NH2+][C@@H](C(C)C)[P@](=O)([O-])O	ZINC000013733529	562985726	/nfs/dbraw/zinc/98/57/26/562985726.db2.gz	WECSUDLXQSZWSU-LVCYWYKZSA-N	0	2	457.508	1.633	1	0		JDAFLN
O=C(O)c1cn(CCO)c2c(cc(F)c(N3CCN(c4ncccn4)CC3)c2OC(F)F)c1=O	ZINC000026834570	563036464	/nfs/dbraw/zinc/03/64/64/563036464.db2.gz	OWXQOLQCSGTBEJ-UHFFFAOYSA-N	0	2	479.415	1.549	1	0		JDAFLN
CCC[C@@H]([NH2+][C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@@](=O)([O-])O	ZINC000029405325	563102761	/nfs/dbraw/zinc/10/27/61/563102761.db2.gz	KEEVKYBRVKNTDV-QYZOEREBSA-N	0	2	457.508	1.777	1	0		JDAFLN
CCC[C@@H]([NH2+][C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@](=O)([O-])O	ZINC000029405325	563102763	/nfs/dbraw/zinc/10/27/63/563102763.db2.gz	KEEVKYBRVKNTDV-QYZOEREBSA-N	0	2	457.508	1.777	1	0		JDAFLN
Cn1c[nH+]c(CCNC(=O)CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)c1	ZINC000029464547	563104009	/nfs/dbraw/zinc/10/40/09/563104009.db2.gz	UIVSVAJSCLYAKV-UHFFFAOYSA-N	0	2	496.014	1.480	1	0		JDAFLN
O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCc1c[nH]c[nH+]1	ZINC000029464550	563104084	/nfs/dbraw/zinc/10/40/84/563104084.db2.gz	XLJLQCXVEZVMCX-UHFFFAOYSA-N	0	2	481.987	1.470	1	0		JDAFLN
CNC(=O)[C@@H]1CCCNN1C(=O)[C@H](CCOc1ccc(Cc2ccccc2)cc1)[NH2+][C@H](C)C(=O)[O-]	ZINC000029470198	563104552	/nfs/dbraw/zinc/10/45/52/563104552.db2.gz	FHXAOXRZWHPONL-LEOXJPRUSA-N	0	2	482.581	1.719	1	0		JDAFLN
COc1ccc(S(=O)(=O)NC[C@@H](C[NH+]2CCOCC2)O[P@@](=O)([O-])Oc2ccccc2)cc1	ZINC000040873979	563151887	/nfs/dbraw/zinc/15/18/87/563151887.db2.gz	LBLNJGLKKIZDND-IBGZPJMESA-N	0	2	486.483	1.870	1	0		JDAFLN
O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000006144107	526718400	/nfs/dbraw/zinc/71/84/00/526718400.db2.gz	YHKWYEVNKALBPI-LZDSYCOUSA-N	0	2	458.521	1.690	1	0		JDAFLN
O=C([O-])C[C@H](NC(=O)CN1CC[C@@H](CCc2ccc3c([nH+]2)NCCC3)C1=O)c1cccnc1	ZINC000013436052	562962331	/nfs/dbraw/zinc/96/23/31/562962331.db2.gz	VJTDBRLHPYYFBZ-XLIONFOSSA-N	0	2	451.527	1.948	1	0		JDAFLN
O=C([O-])C[C@H](NC(=O)CN1CCN(CCc2ccc3c([nH+]2)NCCC3)C1=O)c1cccnc1	ZINC000013436062	562962356	/nfs/dbraw/zinc/96/23/56/562962356.db2.gz	DYYJCAJRBQEMSD-IBGZPJMESA-N	0	2	452.515	1.447	1	0		JDAFLN
COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@]2(C(=O)N3CC[NH+](C)CC3)CCCO2)C(=O)[O-])cc1	ZINC000013442309	562963579	/nfs/dbraw/zinc/96/35/79/562963579.db2.gz	NVHYHKRZUDLBBQ-WXVAWEFUSA-N	0	2	495.576	1.797	1	0		JDAFLN
COc1ccc(Cl)cc1C(=O)NCCc1ccc(OC)c(S(=O)(=O)NC(N)=S)c1	ZINC000013558412	562974294	/nfs/dbraw/zinc/97/42/94/562974294.db2.gz	ICXYXTRRLJXRFT-UHFFFAOYSA-N	0	2	457.961	1.852	1	0		JDAFLN
CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](Cc3cc[nH+]c(N)c3)[C@H]2C(=O)[O-])CC1)C(C)C	ZINC000026378798	563026471	/nfs/dbraw/zinc/02/64/71/563026471.db2.gz	SHKJHZPHBPNYAD-AEFFLSMTSA-N	0	2	475.546	1.673	1	0		JDAFLN
NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3F)cc2)s1	ZINC000028386494	563063300	/nfs/dbraw/zinc/06/33/00/563063300.db2.gz	ULKYBVFYFLCZOX-UHFFFAOYSA-N	0	2	488.573	1.934	1	0		JDAFLN
CNC(=O)[C@@H]1CCCNN1C(=O)[C@H](CCOc1ccc(-c2ccccc2)cc1)[NH2+][C@H](C)C(=O)[O-]	ZINC000029470909	563104550	/nfs/dbraw/zinc/10/45/50/563104550.db2.gz	FRVONUPMTQJQGV-WTNAPCKOSA-N	0	2	468.554	1.795	1	0		JDAFLN
Cn1c2nc3n(c2c(=O)n(C)c1=O)c(=O)c(Cc1ccccc1)c(O)n3Cc1ccc(F)cc1	ZINC000034090831	563112098	/nfs/dbraw/zinc/11/20/98/563112098.db2.gz	FZPZALHMGALUCT-UHFFFAOYSA-N	0	2	461.453	1.530	1	0		JDAFLN
COc1ccc(S(=O)(=O)NC[C@H](C[NH+]2CCOCC2)O[P@@](=O)([O-])Oc2ccccc2)cc1	ZINC000040873981	563151882	/nfs/dbraw/zinc/15/18/82/563151882.db2.gz	LBLNJGLKKIZDND-LJQANCHMSA-N	0	2	486.483	1.870	1	0		JDAFLN
CN1C[C@@H](c2nc(C(=O)NCc3ccc(F)cc3S(C)(=O)=O)c(O)c3ncccc32)CC1=O	ZINC000040917618	563155935	/nfs/dbraw/zinc/15/59/35/563155935.db2.gz	JQHRBYOCKAFRDX-ZDUSSCGKSA-N	0	2	472.498	1.754	1	0		JDAFLN
CN(C)C(=O)CN1C[C@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc32)CC1=O	ZINC000040918065	563156147	/nfs/dbraw/zinc/15/61/47/563156147.db2.gz	MMQKXGDYQHMHSZ-OAHLLOKOSA-N	0	2	465.485	1.809	1	0		JDAFLN
COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1NC(=O)[C@H](CO)NC(C)=O	ZINC000001550370	562921179	/nfs/dbraw/zinc/92/11/79/562921179.db2.gz	XBMSHQNMZBTKDL-JTQLQIEISA-N	0	2	497.398	1.627	1	0		JDAFLN
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[NH2+][C@H](C(C)C)[P@@](=O)([O-])O	ZINC000003794408	562928214	/nfs/dbraw/zinc/92/82/14/562928214.db2.gz	WECSUDLXQSZWSU-WFXMLNOXSA-N	0	2	457.508	1.633	1	0		JDAFLN
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[NH2+][C@H](C(C)C)[P@](=O)([O-])O	ZINC000003794408	562928215	/nfs/dbraw/zinc/92/82/15/562928215.db2.gz	WECSUDLXQSZWSU-WFXMLNOXSA-N	0	2	457.508	1.633	1	0		JDAFLN
CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC)[P@@](=O)([O-])O	ZINC000003800017	562928380	/nfs/dbraw/zinc/92/83/80/562928380.db2.gz	OFZSYHYIPZHCGN-GBESFXJTSA-N	0	2	452.492	1.859	1	0		JDAFLN
CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC)[P@](=O)([O-])O	ZINC000003800017	562928381	/nfs/dbraw/zinc/92/83/81/562928381.db2.gz	OFZSYHYIPZHCGN-GBESFXJTSA-N	0	2	452.492	1.859	1	0		JDAFLN
Cc1cc(S(=O)(=O)Nc2cc(N)n[nH]2)c(SCc2nc(N)nc(N(C)C)n2)cc1Cl	ZINC000005729359	562934649	/nfs/dbraw/zinc/93/46/49/562934649.db2.gz	OUOGPRBVGHIWOI-UHFFFAOYSA-N	0	2	469.984	1.880	1	0		JDAFLN
CCC[C@@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@@](=O)([O-])O	ZINC000013733518	562985674	/nfs/dbraw/zinc/98/56/74/562985674.db2.gz	KEEVKYBRVKNTDV-FHWLQOOXSA-N	0	2	457.508	1.777	1	0		JDAFLN
CCC[C@@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@](=O)([O-])O	ZINC000013733518	562985676	/nfs/dbraw/zinc/98/56/76/562985676.db2.gz	KEEVKYBRVKNTDV-FHWLQOOXSA-N	0	2	457.508	1.777	1	0		JDAFLN
CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C	ZINC000013762605	562990394	/nfs/dbraw/zinc/99/03/94/562990394.db2.gz	UYZXINSUZYMOKA-SRVKXCTJSA-N	0	2	461.403	1.953	1	0		JDAFLN
CN(C(=O)C(=O)N1CCCC1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc21	ZINC000034820444	563116726	/nfs/dbraw/zinc/11/67/26/563116726.db2.gz	ISRHJGSNKKPDDC-UHFFFAOYSA-N	0	2	451.458	1.990	1	0		JDAFLN
CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1Oc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc(O)cc1	ZINC000040395299	563139121	/nfs/dbraw/zinc/13/91/21/563139121.db2.gz	QGPZJURATJCKHO-KNRSITRYSA-N	0	2	474.418	1.354	1	0	biogenic,in-vitro	JDAFLN
CN(C)C(=O)CN1C[C@@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc32)CC1=O	ZINC000040918066	563156085	/nfs/dbraw/zinc/15/60/85/563156085.db2.gz	MMQKXGDYQHMHSZ-HNNXBMFYSA-N	0	2	465.485	1.809	1	0		JDAFLN
Nc1ncnc2cc(CN3CCN(S(=O)(=O)c4nc5cc(Cl)ccc5[nH]4)CC3=O)ccc12	ZINC000013439839	562962858	/nfs/dbraw/zinc/96/28/58/562962858.db2.gz	FSRMNBLCZIURKT-UHFFFAOYSA-N	0	2	471.930	1.775	1	0		JDAFLN
Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)N2CCOCC2)c1	ZINC000013487252	562967676	/nfs/dbraw/zinc/96/76/76/562967676.db2.gz	HMWYFBZWNFUGKI-UHFFFAOYSA-N	0	2	494.913	1.401	1	0		JDAFLN
O=C([O-])C[NH2+][C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCc2[nH]ncc2C1	ZINC000013488038	562968120	/nfs/dbraw/zinc/96/81/20/562968120.db2.gz	JKYIDXULSOUUJY-WMQCIHAUSA-N	0	2	459.591	1.635	1	0		JDAFLN
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(C)C)[NH2+][C@H](C(C)C)[P@@](=O)([O-])O	ZINC000013733535	562985610	/nfs/dbraw/zinc/98/56/10/562985610.db2.gz	WECSUDLXQSZWSU-LQWHRVPQSA-N	0	2	457.508	1.633	1	0		JDAFLN
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(C)C)[NH2+][C@H](C(C)C)[P@](=O)([O-])O	ZINC000013733535	562985611	/nfs/dbraw/zinc/98/56/11/562985611.db2.gz	WECSUDLXQSZWSU-LQWHRVPQSA-N	0	2	457.508	1.633	1	0		JDAFLN
CCC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@@](=O)([O-])O	ZINC000013733521	562985703	/nfs/dbraw/zinc/98/57/03/562985703.db2.gz	KEEVKYBRVKNTDV-GBESFXJTSA-N	0	2	457.508	1.777	1	0		JDAFLN
CCC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@](=O)([O-])O	ZINC000013733521	562985704	/nfs/dbraw/zinc/98/57/04/562985704.db2.gz	KEEVKYBRVKNTDV-GBESFXJTSA-N	0	2	457.508	1.777	1	0		JDAFLN
O=C([O-])[C@H](CNC(=O)C1=NO[C@H](CCCCNc2cccc[nH+]2)C1)NS(=O)(=O)c1ccccc1	ZINC000013803583	562994757	/nfs/dbraw/zinc/99/47/57/562994757.db2.gz	VARGEGBPOJSISM-APWZRJJASA-N	0	2	489.554	1.357	1	0		JDAFLN
COc1c(C)c[nH+]c(CN2C(=O)C[C@]3(c4cc(Cl)ccc4N(CC(=O)[O-])C3=O)C2=O)c1C	ZINC000014976793	563010458	/nfs/dbraw/zinc/01/04/58/563010458.db2.gz	AZUYWGBLJPEIRR-JOCHJYFZSA-N	0	2	457.870	1.989	1	0		JDAFLN
CC(C)=CCc1c(O)n(Cc2ccc([S@@](C)=O)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O	ZINC000040465345	563144075	/nfs/dbraw/zinc/14/40/75/563144075.db2.gz	DGNYMEFUXIXOQO-UMSFTDKQSA-N	0	2	483.550	1.047	1	0		JDAFLN
CN1C[C@H](c2nc(C(=O)NCc3ccc(F)cc3S(C)(=O)=O)c(O)c3ncccc32)CC1=O	ZINC000040917616	563155873	/nfs/dbraw/zinc/15/58/73/563155873.db2.gz	JQHRBYOCKAFRDX-CYBMUJFWSA-N	0	2	472.498	1.754	1	0		JDAFLN
O=C([O-])[C@H](CNC(=O)C1=NO[C@@H](CCCCNc2cccc[nH+]2)C1)NS(=O)(=O)c1ccccc1	ZINC000013803580	562994735	/nfs/dbraw/zinc/99/47/35/562994735.db2.gz	VARGEGBPOJSISM-LPHOPBHVSA-N	0	2	489.554	1.357	1	0		JDAFLN
COc1c(C)c[nH+]c(CN2C(=O)C[C@@]3(c4cc(Cl)ccc4N(CC(=O)[O-])C3=O)C2=O)c1C	ZINC000014976790	563010444	/nfs/dbraw/zinc/01/04/44/563010444.db2.gz	AZUYWGBLJPEIRR-QFIPXVFZSA-N	0	2	457.870	1.989	1	0		JDAFLN
O=C([O-])[C@H](CNC(=O)c1cc2cc(OCCn3cc[nH+]c3)ccc2[nH]1)NS(=O)(=O)c1ccccc1	ZINC000026666519	563033035	/nfs/dbraw/zinc/03/30/35/563033035.db2.gz	HPUJDSWMUPMUDR-NRFANRHFSA-N	0	2	497.533	1.605	1	0		JDAFLN
CCC[C@H]([NH2+][C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@@](=O)([O-])O	ZINC000029405328	563102797	/nfs/dbraw/zinc/10/27/97/563102797.db2.gz	KEEVKYBRVKNTDV-CEXWTWQISA-N	0	2	457.508	1.777	1	0		JDAFLN
CCC[C@H]([NH2+][C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@](=O)([O-])O	ZINC000029405328	563102799	/nfs/dbraw/zinc/10/27/99/563102799.db2.gz	KEEVKYBRVKNTDV-CEXWTWQISA-N	0	2	457.508	1.777	1	0		JDAFLN
CC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2c(=O)c3c(O)cc(O)cc3oc2-c2ccc(O)cc2)[C@H](O)[C@@H]1O	ZINC000039109040	563136130	/nfs/dbraw/zinc/13/61/30/563136130.db2.gz	AGQLGMXLTFMOAP-OEHKQELHSA-N	0	2	474.418	1.354	1	0	biogenic,in-vitro	JDAFLN
O=C(CN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000006144106	526716992	/nfs/dbraw/zinc/71/69/92/526716992.db2.gz	YHKWYEVNKALBPI-OGRXGRENSA-N	0	2	458.521	1.690	1	0		JDAFLN
CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](Cc3ccc(N)[nH+]c3)[C@H]2C(=O)[O-])CC1)C(C)C	ZINC000026295742	563026015	/nfs/dbraw/zinc/02/60/15/563026015.db2.gz	OPVCKXDYYOWSPN-AEFFLSMTSA-N	0	2	475.546	1.673	1	0		JDAFLN
CCc1ccc(S(=O)(=O)[N-]n2ccc(C)c(CC(=O)NCc3cc[nH+]c(N)c3)c2=O)cc1	ZINC000029040414	563091487	/nfs/dbraw/zinc/09/14/87/563091487.db2.gz	ULXQFNXGRHZIIV-UHFFFAOYSA-N	0	2	455.540	1.488	1	0		JDAFLN
CCN(C(=O)c1nnc(C)o1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12	ZINC000040956187	563160818	/nfs/dbraw/zinc/16/08/18/563160818.db2.gz	BDTQUVGOVRWZKO-UHFFFAOYSA-N	0	2	466.429	1.827	1	0		JDAFLN
CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(=O)c2c(O)cc(OC)c(F)c2[nH]1	ZINC000042990162	563163957	/nfs/dbraw/zinc/16/39/57/563163957.db2.gz	LKWWDPMXFCOTBN-UHFFFAOYSA-N	0	2	492.529	1.778	1	0		JDAFLN