smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)n1cc(C(=O)[O-])c(=O)c(C(=O)NC2(C(=O)[O-])CCOCC2)c1	ZINC000252500668	488518518	/nfs/dbraw/zinc/51/85/18/488518518.db2.gz	SZZJOICLNWVMQJ-UHFFFAOYSA-N	-2	0	352.343	0.491	50	0		FCAARL
CCOC(=O)C1=C(N)Oc2[n-]c([O-])nc(=O)c2[C@@H]1c1ccc(Cl)cc1	ZINC000001238733	206147055	/nfs/dbraw/zinc/14/70/55/206147055.db2.gz	RPKKOHOQFPYWFA-SECBINFHSA-N	-2	0	363.757	0.974	50	0		FCAARL
NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccsc2C(=O)[O-])cc1	ZINC000003881283	206234463	/nfs/dbraw/zinc/23/44/63/206234463.db2.gz	GRNNEUJWSGMBGL-UHFFFAOYSA-N	-2	0	362.410	0.895	50	0	in-vitro	FCAARL
COCc1nc2nc(=O)c3ccc(-c4c([O-])cc(C)oc4=O)nc3n2[n-]1	ZINC001547206403	1267666473	/nfs/dbraw/zinc/66/64/73/1267666473.db2.gz	WNMUOONITCYPTB-UHFFFAOYSA-N	-2	0	355.310	0.746	50	0		FCAARL
CC(=O)N/C(=C\c1ccc(F)cc1)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000004976640	487483834	/nfs/dbraw/zinc/48/38/34/487483834.db2.gz	DFNQDLXRICZEMZ-YFBAIUBQSA-N	-2	0	352.318	0.737	50	0		FCAARL
CC1(C)S[C@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)[O-])N[C@@H]1C(=O)[O-]	ZINC000013520637	487562511	/nfs/dbraw/zinc/56/25/11/487562511.db2.gz	HCYWNSXLUZRKJX-JHJVBQTASA-N	-2	0	352.412	0.693	50	0	world	FCAARL
COC(=O)c1cn([C@@H](CSCC(=O)[O-])C(=O)[O-])cc2c(=O)[nH]nc1-2	ZINC000524732660	490555371	/nfs/dbraw/zinc/55/53/71/490555371.db2.gz	HDRUQKZOGKTILA-QMMMGPOBSA-N	-2	0	355.328	0.319	50	0		FCAARL
COc1cc(CC(C(=O)[O-])C(=O)[O-])c(OC)cc1CC(C(=O)[O-])C(=O)[O-]	ZINC000001618070	204014661	/nfs/dbraw/zinc/01/46/61/204014661.db2.gz	GJQVTLPKRZNQOY-UHFFFAOYSA-N	-4	0	370.310	0.360	50	0		FCAARL
COC(=O)c1[n-]n(C(C)=O)c2c(O)n(-c3ccc(C)c(Cl)c3)c(=O)c1-2	ZINC000004673122	204153386	/nfs/dbraw/zinc/15/33/86/204153386.db2.gz	CNDSWJGYIOTWMA-AAEUAGOBSA-N	-2	0	363.757	0.898	50	0		FCAARL
O=C([O-])c1nnn(CC(=O)NC(=O)Nc2ccccc2F)c1C(=O)[O-]	ZINC000009938918	204386125	/nfs/dbraw/zinc/38/61/25/204386125.db2.gz	QFFAACZZTCOYLT-UHFFFAOYSA-N	-2	0	351.250	0.162	50	0		FCAARL
CC(=O)N/C(=C\c1ccc(F)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000004976630	487483963	/nfs/dbraw/zinc/48/39/63/487483963.db2.gz	DFNQDLXRICZEMZ-OEMOTLHWSA-N	-2	0	352.318	0.737	50	0		FCAARL
CC1(C)S[C@H]([C@@H](NC(=O)COc2ccccc2)C(=O)[O-])N[C@@H]1C(=O)[O-]	ZINC000016983157	487595370	/nfs/dbraw/zinc/59/53/70/487595370.db2.gz	FJTUHYOOCYRLJI-JHJVBQTASA-N	-2	0	368.411	0.529	50	0		FCAARL
O=C([O-])c1ccc2c(c1)C(=O)N(c1nn3c([n-]1)nc1c(c3=O)CCC1)C2=O	ZINC000021171462	487613476	/nfs/dbraw/zinc/61/34/76/487613476.db2.gz	SAEHBAKGTGZQBE-UHFFFAOYSA-N	-2	0	365.305	0.817	50	0		FCAARL
Cc1nn2c([n-]1)nc(CN1CCCn3nc(CCC(=O)[O-])cc3C1)cc2=O	ZINC000072410952	488380187	/nfs/dbraw/zinc/38/01/87/488380187.db2.gz	PZDXNMBWFZBOJA-UHFFFAOYSA-N	-2	0	371.401	0.758	50	0		FCAARL
COc1cccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)[n-]2)c1	ZINC000004317131	204132843	/nfs/dbraw/zinc/13/28/43/204132843.db2.gz	YIPZVFQJDGAPAC-UHFFFAOYSA-N	-2	0	364.383	0.922	50	0		FCAARL
COC(=O)C1C[C@@]2(C(=O)[O-])C[C@](C(=O)[O-])(CC(C(=O)OC)C2=O)C1=O	ZINC000013125172	487561447	/nfs/dbraw/zinc/56/14/47/487561447.db2.gz	GBXKQINQUOCIST-HUUCEWRRSA-N	-2	0	356.283	0.296	50	0		FCAARL
O=C([O-])CC[C@@H](CP(=O)([O-])C[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000003874465	204113271	/nfs/dbraw/zinc/11/32/71/204113271.db2.gz	SGRJLTOOQLQDRH-YUMQZZPRSA-N	-5	0	354.248	0.388	50	0		FCAARL
CCc1cc(=O)oc2cc(OCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])ccc12	ZINC000006225062	204242294	/nfs/dbraw/zinc/24/22/94/204242294.db2.gz	RFJFHCKYFVWREP-LBPRGKRZSA-N	-2	0	363.322	0.778	50	0		FCAARL
CCOC(=O)C1=C(N)Oc2[n-]c([O-])nc(=O)c2[C@H]1c1ccc(Cl)cc1	ZINC000001238732	206146863	/nfs/dbraw/zinc/14/68/63/206146863.db2.gz	RPKKOHOQFPYWFA-VIFPVBQESA-N	-2	0	363.757	0.974	50	0		FCAARL
CCOC(=O)N1CCN(C(=O)COc2ccccc2P(=O)([O-])[O-])CC1	ZINC000013656241	487565473	/nfs/dbraw/zinc/56/54/73/487565473.db2.gz	IYMZNRAYTHSENI-UHFFFAOYSA-N	-2	0	372.314	0.169	50	0		FCAARL
Cn1ncc([N-]S(=O)(=O)c2cnn(CC(F)(F)F)c2)c1C(=O)[O-]	ZINC000547822025	490363810	/nfs/dbraw/zinc/36/38/10/490363810.db2.gz	QFDMMDHUQJIFKD-UHFFFAOYSA-N	-2	0	353.282	0.678	50	0		FCAARL
Cc1ccc(S(=O)(=O)[N-]c2nc(C)cc(-n3[n-]c(=O)ccc3=O)n2)cc1	ZINC000016848148	1214155870	/nfs/dbraw/zinc/15/58/70/1214155870.db2.gz	JARQMVKJXZVCRB-UHFFFAOYSA-N	-2	0	373.394	0.733	50	0		FCAARL
COC(=O)c1sc(S(=O)(=O)[N-]CCC(=O)[O-])c(C(=O)OC)c1C	ZINC000003282591	204087752	/nfs/dbraw/zinc/08/77/52/204087752.db2.gz	DFLJWRKPXNVOMD-UHFFFAOYSA-N	-2	0	365.385	0.383	50	0		FCAARL
O=C([O-])CC[C@@H](C[P@@](=O)([O-])C[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000003874464	204112993	/nfs/dbraw/zinc/11/29/93/204112993.db2.gz	SGRJLTOOQLQDRH-OCAPTIKFSA-N	-5	0	354.248	0.388	50	0		FCAARL
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)NCCCC(=O)[O-])c1OC	ZINC000001836587	206897732	/nfs/dbraw/zinc/89/77/32/206897732.db2.gz	IYWJPZXARFGICD-AATRIKPKSA-N	-2	0	373.383	0.945	50	0	biogenic	FCAARL
O=C([O-])CN(CC(=O)[O-])S(=O)(=O)c1ccc(Br)cc1	ZINC000003193170	206959841	/nfs/dbraw/zinc/95/98/41/206959841.db2.gz	FFJHNJMZPCNIKN-UHFFFAOYSA-N	-2	0	352.162	0.609	50	0		FCAARL
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)[O-]	ZINC000004576930	207029088	/nfs/dbraw/zinc/02/90/88/207029088.db2.gz	HCYWNSXLUZRKJX-RWMBFGLXSA-N	-2	0	352.412	0.693	50	0	world	FCAARL
NC(=O)c1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1	ZINC000013239514	487562601	/nfs/dbraw/zinc/56/26/01/487562601.db2.gz	NGEWQLRFVYDOMQ-UHFFFAOYSA-N	-2	0	364.335	0.983	50	0		FCAARL
COC(=O)c1sc(S(=O)(=O)[N-][C@@H](C)C(=O)[O-])c(C(=O)OC)c1C	ZINC000001795966	487470110	/nfs/dbraw/zinc/47/01/10/487470110.db2.gz	ZIZJPORRLBDXKM-LURJTMIESA-N	-2	0	365.385	0.381	50	0		FCAARL
CCOC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)[O-])c2C(=O)[O-])cc1	ZINC000002690523	487470395	/nfs/dbraw/zinc/47/03/95/487470395.db2.gz	IGMLANRYJZXTIL-UHFFFAOYSA-N	-2	0	362.298	0.490	50	0		FCAARL
COc1ccc(C(=O)[O-])cc1S(=O)(=O)N1CCOC[C@@H]1CC(=O)[O-]	ZINC000072164954	488378973	/nfs/dbraw/zinc/37/89/73/488378973.db2.gz	UWGBEWUSGUYJDO-JTQLQIEISA-N	-2	0	359.356	0.258	50	0		FCAARL
CC(=O)N1CC2(C[C@@H]1C(=O)[O-])CCN(c1nc(C)cc(C(=O)[O-])n1)CC2	ZINC000072470516	488381610	/nfs/dbraw/zinc/38/16/10/488381610.db2.gz	JBDCPISYFJWZRW-CYBMUJFWSA-N	-2	0	362.386	0.775	50	0		FCAARL
O=S(=O)([O-])c1ccc2c(c1)cc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-]	ZINC000001664865	487470147	/nfs/dbraw/zinc/47/01/47/487470147.db2.gz	ZPBSAMLXSQCSOX-UHFFFAOYSA-N	-3	0	368.366	0.580	50	0	in-vivo	FCAARL
CCc1cc(=O)oc2cc(OCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-])ccc12	ZINC000002152399	209393740	/nfs/dbraw/zinc/39/37/40/209393740.db2.gz	RFJFHCKYFVWREP-GFCCVEGCSA-N	-2	0	363.322	0.778	50	0	biogenic	FCAARL
O=C([O-])CCC(=O)Nc1cc(NC(=O)CCC(=O)[O-])cc(C(=O)[O-])c1	ZINC000003107243	206956313	/nfs/dbraw/zinc/95/63/13/206956313.db2.gz	WZAXTYUTZBIWNX-UHFFFAOYSA-N	-3	0	352.299	0.991	50	0		FCAARL
CCS(=O)(=O)c1ccc([O-])c(NC(=O)c2nccnc2C(=O)[O-])c1	ZINC000004324933	207013413	/nfs/dbraw/zinc/01/34/13/207013413.db2.gz	DABDHXZTZKSBBY-UHFFFAOYSA-N	-2	0	351.340	0.926	50	0		FCAARL
CCOc1ccc(S(=O)(=O)[N-]c2cc(OC)n(C)n2)cc1C(=O)[O-]	ZINC000392222822	490148170	/nfs/dbraw/zinc/14/81/70/490148170.db2.gz	JFYIEYMVDZJJMW-UHFFFAOYSA-N	-2	0	355.372	1.326	50	0		FCAARL
COc1cc([N-]S(=O)(=O)c2ccc(C)c(OCC(=O)[O-])c2C)nn1C	ZINC000547822642	490363857	/nfs/dbraw/zinc/36/38/57/490363857.db2.gz	NCVJZCSTBPLGEI-UHFFFAOYSA-N	-2	0	369.399	1.310	50	0		FCAARL
O=C1N=CN=C([O-])C1C(c1ccc2c(c1)OCO2)C1C(=O)N=CN=C1[O-]	ZINC000010013448	207292204	/nfs/dbraw/zinc/29/22/04/207292204.db2.gz	DWODPAWFDXLJOZ-UHFFFAOYSA-N	-2	0	356.294	0.173	50	0		FCAARL
O=C([O-])c1cnc(N2CCC3(CC2)NC(=O)C[C@H]3C(=O)[O-])c(Cl)c1	ZINC000095368587	132208718	/nfs/dbraw/zinc/20/87/18/132208718.db2.gz	QNUYCNNEZHLDBD-VIFPVBQESA-N	-2	0	353.762	0.993	50	0		FCAARL
CC(=O)N1CC2(C[C@H]1C(=O)[O-])CCN(c1nc(C)cc(C(=O)[O-])n1)CC2	ZINC000072470518	488381579	/nfs/dbraw/zinc/38/15/79/488381579.db2.gz	JBDCPISYFJWZRW-ZDUSSCGKSA-N	-2	0	362.386	0.775	50	0		FCAARL
CN(C)c1nc(N2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)cc(C(F)(F)F)n1	ZINC001772707795	1181688976	/nfs/dbraw/zinc/68/89/76/1181688976.db2.gz	ZBBDYUFOPZYUOB-BETUJISGSA-N	-2	0	360.292	0.927	50	0		FCAARL
COc1cccc(-n2c(O)c3[n-][n-]c(C(=O)c4cnccn4)c-3c2=O)c1	ZINC000018038386	487600799	/nfs/dbraw/zinc/60/07/99/487600799.db2.gz	NMOZCKQFQXCMBL-GXTWGEPZSA-N	-2	0	351.322	0.185	50	0		FCAARL
COc1ccccc1-n1c(O)c2[n-][n-]c(C(=O)c3cnccn3)c-2c1=O	ZINC000006928299	534132081	/nfs/dbraw/zinc/13/20/81/534132081.db2.gz	DCONZDDGNMHKAQ-OCCSQVGLSA-N	-2	0	351.322	0.185	50	0	biogenic	FCAARL
Cn1nnc([N-]S(=O)(=O)c2ccc(Br)c(C(=O)[O-])c2)n1	ZINC000127097355	546557907	/nfs/dbraw/zinc/55/79/07/546557907.db2.gz	OSJNKIZHLPECNE-UHFFFAOYSA-N	-2	0	362.165	0.472	50	0		FCAARL
C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000001579829	487470129	/nfs/dbraw/zinc/47/01/29/487470129.db2.gz	JMDKBDALNFZTOV-JQWIXIFHSA-N	-2	0	352.343	0.736	50	0		FCAARL
O=C([O-])CC[C@@H](NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)C(=O)[O-]	ZINC000002879561	487470538	/nfs/dbraw/zinc/47/05/38/487470538.db2.gz	ROGAJZHDVHKHCG-GFCCVEGCSA-N	-2	0	370.383	0.410	50	0		FCAARL
Cc1nc2[n-]c(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)nn2c(=O)c1C	ZINC000021171359	487614108	/nfs/dbraw/zinc/61/41/08/487614108.db2.gz	BZTRMWMYPQZXAI-UHFFFAOYSA-N	-2	0	353.294	0.946	50	0		FCAARL
COc1ccc(C(=O)[O-])cc1S(=O)(=O)N1CCOC[C@H]1CC(=O)[O-]	ZINC000072164955	488378960	/nfs/dbraw/zinc/37/89/60/488378960.db2.gz	UWGBEWUSGUYJDO-SNVBAGLBSA-N	-2	0	359.356	0.258	50	0		FCAARL
O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(C(=O)c1cnc(-c3ccccn3)nc1)C2	ZINC001704353033	1286233476	/nfs/dbraw/zinc/23/34/76/1286233476.db2.gz	JAELHBOAZLAXMS-CALCHBBNSA-N	-2	0	354.322	0.540	50	0		FCAARL
COC(=O)Cn1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)n1	ZINC000067899349	221302582	/nfs/dbraw/zinc/30/25/82/221302582.db2.gz	LEIMJBYTVRRTGA-UHFFFAOYSA-N	-2	0	367.383	0.874	50	0		FCAARL
CC(C)NS(=O)(=O)c1cc(C(=O)[O-])cc(-n2cc(C(=O)[O-])cn2)c1	ZINC000071752637	221363775	/nfs/dbraw/zinc/36/37/75/221363775.db2.gz	WBZUCFSTNCPXNG-UHFFFAOYSA-N	-2	0	353.356	0.955	50	0		FCAARL
O=C([O-])CC[P@@](=O)([O-])CC[C@H](NC(=O)Cc1ccccc1)C(=O)[O-]	ZINC000002139800	487470211	/nfs/dbraw/zinc/47/02/11/487470211.db2.gz	GMZDCTWASVFHEO-LBPRGKRZSA-N	-3	0	357.299	0.934	50	0	biogenic	FCAARL
O=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)NCCNC(=O)[C@H]1CC=CC[C@H]1C(=O)[O-]	ZINC000004092193	487473739	/nfs/dbraw/zinc/47/37/39/487473739.db2.gz	GNGMRTZFVQZHOO-IGQOVBAYSA-N	-2	0	364.398	0.553	50	0		FCAARL
Cc1nn2c([n-]1)ncc(C(=O)N1Cc3ccccc3C[C@@H]1C(=O)[O-])c2=O	ZINC000217193573	527090008	/nfs/dbraw/zinc/09/00/08/527090008.db2.gz	BZTPFBGSMBOGQF-CYBMUJFWSA-N	-2	0	353.338	0.378	50	0		FCAARL
O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(C(=O)c1ccc(N3CCCC3=O)cc1)C2	ZINC001704331335	1286226242	/nfs/dbraw/zinc/22/62/42/1286226242.db2.gz	MPHLXXKAKHDVCE-HDICACEKSA-N	-2	0	358.350	0.815	50	0		FCAARL
CC(C)[C@H](NC(=O)N1CCN(C(=O)N[C@H](C(=O)[O-])C(C)C)CC1)C(=O)[O-]	ZINC000005450922	210621186	/nfs/dbraw/zinc/62/11/86/210621186.db2.gz	SYIQGUTWMBZDPS-RYUDHWBXSA-N	-2	0	372.422	0.242	50	0		FCAARL
Cc1cc(=O)oc2cc(OCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])ccc12	ZINC000002106054	210379737	/nfs/dbraw/zinc/37/97/37/210379737.db2.gz	CXMTYIZEYXNGAC-GFCCVEGCSA-N	-2	0	363.322	0.914	50	0		FCAARL
COc1ccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)[n-]2)cc1	ZINC000006381676	487495920	/nfs/dbraw/zinc/49/59/20/487495920.db2.gz	UBWHQURFVUIRPI-UHFFFAOYSA-N	-2	0	364.383	0.922	50	0		FCAARL
Cc1nn2c([n-]1)ncc(C(=O)N1Cc3ccccc3C[C@H]1C(=O)[O-])c2=O	ZINC000217193580	527090302	/nfs/dbraw/zinc/09/03/02/527090302.db2.gz	BZTPFBGSMBOGQF-ZDUSSCGKSA-N	-2	0	353.338	0.378	50	0		FCAARL
Cc1cc(C(=O)[O-])cc(S(=O)(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1C	ZINC000013027355	675309146	/nfs/dbraw/zinc/30/91/46/675309146.db2.gz	UPYSCCZUWCOUBP-JTQLQIEISA-N	-3	0	359.356	0.598	50	0		FCAARL
O=C([O-])CC[P@@](=O)([O-])CC[C@@H](NC(=O)Cc1ccccc1)C(=O)[O-]	ZINC000002139801	487470191	/nfs/dbraw/zinc/47/01/91/487470191.db2.gz	GMZDCTWASVFHEO-GFCCVEGCSA-N	-3	0	357.299	0.934	50	0	biogenic	FCAARL
Cn1ncc(C(=O)[O-])c1C(=O)Nc1ncn(Cc2cccc(C(=O)[O-])c2)n1	ZINC000036617520	487801617	/nfs/dbraw/zinc/80/16/17/487801617.db2.gz	XHCSCECCCPEZMG-UHFFFAOYSA-N	-2	0	370.325	0.709	50	0		FCAARL
O=C([O-])c1ccc(NC(=O)N2CCC3(CC2)NC(=O)C[C@@H]3C(=O)[O-])cc1	ZINC000095376192	488482355	/nfs/dbraw/zinc/48/23/55/488482355.db2.gz	VLSJSEPEDHONPC-GFCCVEGCSA-N	-2	0	361.354	0.972	50	0		FCAARL
COC(=O)c1cn([C@H](CSCC(=O)[O-])C(=O)[O-])cc2c(=O)[nH]nc1-2	ZINC000888089774	664479099	/nfs/dbraw/zinc/47/90/99/664479099.db2.gz	HDRUQKZOGKTILA-MRVPVSSYSA-N	-2	0	355.328	0.319	50	0		FCAARL
CC1(C)S[C@H]([C@H](NC(=O)COc2ccccc2)C(=O)[O-])N[C@@H]1C(=O)[O-]	ZINC000065748380	221237415	/nfs/dbraw/zinc/23/74/15/221237415.db2.gz	FJTUHYOOCYRLJI-YNEHKIRRSA-N	-2	0	368.411	0.529	50	0	in-vitro	FCAARL
O=C([O-])c1cnc(N2CCC3(CC2)NC(=O)C[C@@H]3C(=O)[O-])c(Cl)c1	ZINC000095368588	132208544	/nfs/dbraw/zinc/20/85/44/132208544.db2.gz	QNUYCNNEZHLDBD-SECBINFHSA-N	-2	0	353.762	0.993	50	0		FCAARL
Cn1c(=O)c(C(=O)NCC(=O)[O-])c([O-])c2cnc(-c3ccccc3F)nc21	ZINC000100038750	222233199	/nfs/dbraw/zinc/23/31/99/222233199.db2.gz	AWDNMFGPRPQSTI-UHFFFAOYSA-N	-2	0	372.312	0.655	50	0		FCAARL
O=S(=O)([O-])c1cc2c(cccc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000002507152	487470260	/nfs/dbraw/zinc/47/02/60/487470260.db2.gz	INMHJULHWVWVFN-UHFFFAOYSA-N	-3	0	368.366	0.580	50	0	in-vitro	FCAARL
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])N[C@@H]1C(=O)[O-]	ZINC000004576931	487480635	/nfs/dbraw/zinc/48/06/35/487480635.db2.gz	HCYWNSXLUZRKJX-YNEHKIRRSA-N	-2	0	352.412	0.693	50	0	world	FCAARL
O=S(=O)([O-])CCSc1nnc(SCCS(=O)(=O)[O-])s1	ZINC000006013677	487492855	/nfs/dbraw/zinc/49/28/55/487492855.db2.gz	HNRTUVYAGIMKPE-UHFFFAOYSA-N	-2	0	366.489	0.498	50	0		FCAARL
O=C([O-])CO[C@@H]1COCC[C@H]1NC(=O)c1cc(=O)c2cccc(F)c2[n-]1	ZINC000220379092	488445242	/nfs/dbraw/zinc/44/52/42/488445242.db2.gz	IDXLABGICIJSMM-BXUZGUMPSA-N	-2	0	364.329	0.656	50	0		FCAARL
Cc1ccc(S(=O)(=O)[N-][N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1	ZINC000014122801	211075520	/nfs/dbraw/zinc/07/55/20/211075520.db2.gz	QERCBAIKJBAJKH-UHFFFAOYSA-N	-3	0	370.408	0.865	50	0		FCAARL
COC(=O)c1sc(S(=O)(=O)[N-][C@H](C)C(=O)[O-])c(C(=O)OC)c1C	ZINC000001795968	210371616	/nfs/dbraw/zinc/37/16/16/210371616.db2.gz	ZIZJPORRLBDXKM-ZCFIWIBFSA-N	-2	0	365.385	0.381	50	0		FCAARL
O=C([O-])COCC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000017076068	487595697	/nfs/dbraw/zinc/59/56/97/487595697.db2.gz	YKXOBTKBCDQZHW-UHFFFAOYSA-N	-2	0	371.396	0.984	50	0		FCAARL
COc1ccc(OC)c(S(=O)(=O)[N-]c2nc3ncnc-3c(O)[n-]2)c1	ZINC000028249520	487707614	/nfs/dbraw/zinc/70/76/14/487707614.db2.gz	XZWXOVMSGWENDW-UHFFFAOYSA-N	-2	0	351.344	0.877	50	0		FCAARL
COc1cc(C(=O)N2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)cc(OC)c1OC	ZINC001704335089	1286226748	/nfs/dbraw/zinc/22/67/48/1286226748.db2.gz	LCCUUMYTHNGOSW-CALCHBBNSA-N	-2	0	365.338	0.714	50	0		FCAARL
CC(=O)c1c(C)nn(CCC(=O)N2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)c1C	ZINC001704337142	1286228831	/nfs/dbraw/zinc/22/88/31/1286228831.db2.gz	WPDYTCADYRBVEX-CALCHBBNSA-N	-2	0	363.370	0.481	50	0		FCAARL
NNc1ccc(-c2ccc(NN)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000002171497	210381346	/nfs/dbraw/zinc/38/13/46/210381346.db2.gz	CCJSFXGGACCUNK-UHFFFAOYSA-N	-2	0	374.400	0.418	50	0		FCAARL
O=P([O-])([O-])c1ccccc1OCCOc1ccccc1P(=O)([O-])[O-]	ZINC000002566639	487470386	/nfs/dbraw/zinc/47/03/86/487470386.db2.gz	VYOQEFLMJZOSNJ-UHFFFAOYSA-N	-4	0	374.222	0.750	50	0		FCAARL
CC1(C)Cc2c(sc3c2c(=O)n(CC(=O)[O-])c(=O)n3CC(=O)[O-])CO1	ZINC000024545370	487646525	/nfs/dbraw/zinc/64/65/25/487646525.db2.gz	OVPNXDJVNOWQTJ-UHFFFAOYSA-N	-2	0	368.367	0.245	50	0		FCAARL
O=C([O-])c1n[nH]c2c1CN(C(=O)c1cc(=O)n(-c3ccccc3)[n-]1)CC2	ZINC000217965869	488442862	/nfs/dbraw/zinc/44/28/62/488442862.db2.gz	NUQZYCPFUVKBOB-UHFFFAOYSA-N	-2	0	353.338	0.785	50	0		FCAARL
Cc1cc(=O)oc2cc(OCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])ccc12	ZINC000002106053	487470295	/nfs/dbraw/zinc/47/02/95/487470295.db2.gz	CXMTYIZEYXNGAC-LBPRGKRZSA-N	-2	0	363.322	0.914	50	0	biogenic	FCAARL
CCOC(=O)c1[n-]n(N=O)c2c(O)n(-c3ccc(OCC)cc3)c(=O)c1-2	ZINC000005068234	487484958	/nfs/dbraw/zinc/48/49/58/487484958.db2.gz	CKMMLRGATFLGEK-DGCLKSJQSA-N	-2	0	360.326	0.859	50	0		FCAARL
O=C([O-])CC[C@H](CP(=O)([O-])C[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000002384253	487470294	/nfs/dbraw/zinc/47/02/94/487470294.db2.gz	SGRJLTOOQLQDRH-HTQZYQBOSA-N	-5	0	354.248	0.388	50	0		FCAARL
Cn1c2ccc(C(=O)[O-])cc2nc1N1CCC2(CC1)NC(=O)C[C@H]2C(=O)[O-]	ZINC000095380961	488483035	/nfs/dbraw/zinc/48/30/35/488483035.db2.gz	NYFGYNCTXRVXJU-NSHDSACASA-N	-2	0	372.381	0.831	50	0		FCAARL
Cn1ncc([N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1C(=O)[O-]	ZINC000095455633	488484229	/nfs/dbraw/zinc/48/42/29/488484229.db2.gz	VXNVNGADWQJYKM-UHFFFAOYSA-N	-2	0	359.385	0.323	50	0		FCAARL
CC1(C)S[C@H]([C@H](NC(=O)COc2ccccc2)C(=O)[O-])N[C@H]1C(=O)[O-]	ZINC000001621018	487470170	/nfs/dbraw/zinc/47/01/70/487470170.db2.gz	FJTUHYOOCYRLJI-RWMBFGLXSA-N	-2	0	368.411	0.529	50	0	in-vitro	FCAARL
CCn1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2OC)c(C(N)=O)n1	ZINC000253432893	488520550	/nfs/dbraw/zinc/52/05/50/488520550.db2.gz	PMXRYLCYPFOPMQ-UHFFFAOYSA-N	-2	0	368.371	0.510	50	0		FCAARL
CC1(C)S[C@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)[O-]	ZINC000016951989	220198120	/nfs/dbraw/zinc/19/81/20/220198120.db2.gz	HCYWNSXLUZRKJX-FRRDWIJNSA-N	-2	0	352.412	0.693	50	0	world	FCAARL
O=C([O-])c1ccc(NC(=O)N2CCC3(CC2)NC(=O)C[C@H]3C(=O)[O-])cc1	ZINC000095376191	221880087	/nfs/dbraw/zinc/88/00/87/221880087.db2.gz	VLSJSEPEDHONPC-LBPRGKRZSA-N	-2	0	361.354	0.972	50	0		FCAARL
O=C([O-])CC[C@H](NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)C(=O)[O-]	ZINC000002879560	487470465	/nfs/dbraw/zinc/47/04/65/487470465.db2.gz	ROGAJZHDVHKHCG-LBPRGKRZSA-N	-2	0	370.383	0.410	50	0		FCAARL
COc1nn(C)cc1[N-]S(=O)(=O)c1ccc(OC)c(CC(=O)[O-])c1	ZINC000473478564	250230841	/nfs/dbraw/zinc/23/08/41/250230841.db2.gz	LYGMGLLXTZRYJE-UHFFFAOYSA-N	-2	0	355.372	0.865	50	0		FCAARL
CC1(C)S[C@H]([C@@H](NC(=O)COc2ccccc2)C(=O)[O-])N[C@H]1C(=O)[O-]	ZINC000105093976	222365530	/nfs/dbraw/zinc/36/55/30/222365530.db2.gz	FJTUHYOOCYRLJI-FRRDWIJNSA-N	-2	0	368.411	0.529	50	0		FCAARL
O=P([O-])([O-])c1ccccc1NCCNc1ccccc1P(=O)([O-])[O-]	ZINC000002289552	487470220	/nfs/dbraw/zinc/47/02/20/487470220.db2.gz	QXZWWMKSDTTYGA-UHFFFAOYSA-N	-4	0	372.254	0.817	50	0		FCAARL
Cn1c2ccc(C(=O)[O-])cc2nc1N1CCC2(CC1)NC(=O)C[C@@H]2C(=O)[O-]	ZINC000095380962	488482598	/nfs/dbraw/zinc/48/25/98/488482598.db2.gz	NYFGYNCTXRVXJU-LLVKDONJSA-N	-2	0	372.381	0.831	50	0		FCAARL
O=C([O-])CCC(=O)Nc1ccc(C(=O)[O-])cc1NC(=O)CCC(=O)[O-]	ZINC000002845787	219469209	/nfs/dbraw/zinc/46/92/09/219469209.db2.gz	DJBPHOJYYGTFOD-UHFFFAOYSA-N	-3	0	352.299	0.991	50	0		FCAARL
Cn1ncc(C(=O)[O-])c1C(=O)Nc1ncn(Cc2ccc(C(=O)[O-])cc2)n1	ZINC000036617519	487801164	/nfs/dbraw/zinc/80/11/64/487801164.db2.gz	VJVNDPVXVATDIA-UHFFFAOYSA-N	-2	0	370.325	0.709	50	0		FCAARL
COc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc3c2CCC3)nn1C	ZINC000548150414	490430103	/nfs/dbraw/zinc/43/01/03/490430103.db2.gz	USNFMPKFJICKCC-UHFFFAOYSA-N	-2	0	351.384	1.416	50	0		FCAARL
O=C([O-])CCCNC(=O)C(F)(F)C(F)(F)C(=O)NCCCC(=O)[O-]	ZINC000004015774	487473625	/nfs/dbraw/zinc/47/36/25/487473625.db2.gz	VUKAMPHQPYTPAU-UHFFFAOYSA-N	-2	0	360.260	0.219	50	0		FCAARL
CCOC(=O)c1ccccc1NC(=O)Cn1nnc(C(=O)[O-])c1C(=O)[O-]	ZINC000009674436	487526820	/nfs/dbraw/zinc/52/68/20/487526820.db2.gz	DHGWZHROAQYECF-UHFFFAOYSA-N	-2	0	362.298	0.490	50	0		FCAARL
Cc1c(C)c2ccc(OCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc2oc1=O	ZINC000035686297	487799343	/nfs/dbraw/zinc/79/93/43/487799343.db2.gz	FJSZVYRMDFEDNE-LBPRGKRZSA-N	-2	0	363.322	0.833	50	0		FCAARL
Cc1cc(=O)c2ccccc2n1CC(=O)N1C[C@@]2(C(=O)[O-])C[C@@]2(C(=O)[O-])C1	ZINC001704306496	1286221353	/nfs/dbraw/zinc/22/13/53/1286221353.db2.gz	NMPBCCXJWUZQTN-KDURUIRLSA-N	-2	0	370.361	0.698	50	0		FCAARL
CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c21	ZINC000001621007	487470042	/nfs/dbraw/zinc/47/00/42/487470042.db2.gz	DACUJXBUANTBKE-UHFFFAOYSA-N	-2	0	361.353	0.997	50	0	in-vitro	FCAARL