smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc2)n1	ZINC000001218713	557247472	/nfs/dbraw/zinc/24/74/72/557247472.db2.gz	SQHFGAIYNPNRJI-CVEARBPZSA-N	-2	0	416.459	2.191	50	0		HEAARL
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000247417146	559053586	/nfs/dbraw/zinc/05/35/86/559053586.db2.gz	QMUQFKQGPNWQMN-ZCVDQKGDSA-N	-2	0	422.522	2.312	50	0		HEAARL
O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@H]2CCCO2)cc1	ZINC000012557255	568856408	/nfs/dbraw/zinc/85/64/08/568856408.db2.gz	OPXWYFZHEJHOSD-CQSZACIVSA-N	-2	0	404.444	2.094	50	0		HEAARL
Cc1cc([O-])c([C@@H](CC(=O)[O-])c2ccc(OCCN3CCCC3=O)cc2)c(=O)o1	ZINC000218102392	569050986	/nfs/dbraw/zinc/05/09/86/569050986.db2.gz	SYJREMLDXZYLCD-INIZCTEOSA-N	-2	0	401.415	2.262	50	0	biogenic	HEAARL
COc1ccc(S(=O)(=O)[N-]c2cc(C)ccn2)c([N-]S(=O)(=O)C(F)F)c1	ZINC000089701854	569262696	/nfs/dbraw/zinc/26/26/96/569262696.db2.gz	QIEACNYSTLBQQQ-UHFFFAOYSA-N	-2	0	407.420	2.164	50	0		HEAARL
CC[C@@H](C)[C@H](NC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1)C(=O)[O-]	ZINC000020533633	558385239	/nfs/dbraw/zinc/38/52/39/558385239.db2.gz	AHJMCYLSIYEHME-BMIGLBTASA-N	-2	0	410.452	2.405	50	0		HEAARL
O=C([O-])CCn1cc([C@H](C(=O)[O-])N2CCOCC2)c2ccc(Br)cc21	ZINC000036358251	569149562	/nfs/dbraw/zinc/14/95/62/569149562.db2.gz	JKDQBMOWOSBXCF-MRXNPFEDSA-N	-2	0	411.252	2.336	50	0		HEAARL
COc1ccc(CC(=O)[O-])cc1S(=O)(=O)[N-]c1cc(F)c(C(=O)[O-])c(F)c1	ZINC000072301107	558751076	/nfs/dbraw/zinc/75/10/76/558751076.db2.gz	PQPINFVSPBXKLA-UHFFFAOYSA-N	-3	0	401.343	2.100	50	0		HEAARL
O=C([O-])c1c2cc(S(=O)(=O)N3CCC(C(=O)[O-])CC3)ccc2nc2c1CCCC2	ZINC000006921110	557730063	/nfs/dbraw/zinc/73/00/63/557730063.db2.gz	BULLCBUMWTWOAK-UHFFFAOYSA-N	-2	0	418.471	2.297	50	0		HEAARL
O=C([O-])/C=C/C(=O)NC1CCC(CC2CCC(NC(=O)/C=C/C(=O)[O-])CC2)CC1	ZINC000013108783	558514854	/nfs/dbraw/zinc/51/48/54/558514854.db2.gz	BLTIEBKCXGOZGJ-WGDLNXRISA-N	-2	0	406.479	2.008	50	0		HEAARL
COc1ccc(CC2=C(C(=O)[O-])C(=C([O-])c3ccc(OC)cc3)C(=O)NC2=O)cc1	ZINC000226762177	559273986	/nfs/dbraw/zinc/27/39/86/559273986.db2.gz	IURQTKHYNWIGDF-VHEBQXMUSA-N	-2	0	409.394	2.253	50	0		HEAARL
COc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Br)cc2F)cn1	ZINC000048361593	568441259	/nfs/dbraw/zinc/44/12/59/568441259.db2.gz	HKPWOSJMNHHEOW-UHFFFAOYSA-N	-2	0	405.201	2.491	50	0		HEAARL
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])cc2)n1	ZINC000004001674	568932710	/nfs/dbraw/zinc/93/27/10/568932710.db2.gz	HWZJXGFMKJQZPS-HOTGVXAUSA-N	-2	0	418.475	2.415	50	0		HEAARL
CCCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])ccc12	ZINC000002126056	569286254	/nfs/dbraw/zinc/28/62/54/569286254.db2.gz	HFQPJSWAWCUYGF-DOMZBBRYSA-N	-2	0	419.430	2.255	50	0	biogenic	HEAARL
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])cc2)n1	ZINC000001218712	557247494	/nfs/dbraw/zinc/24/74/94/557247494.db2.gz	SQHFGAIYNPNRJI-HOTGVXAUSA-N	-2	0	416.459	2.191	50	0		HEAARL
CCOC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c(O)n(-c3ccccc3OC)c(=O)c1-2	ZINC000018063234	560774503	/nfs/dbraw/zinc/77/45/03/560774503.db2.gz	GTCNFIYRHSJUQB-HKUYNNGSSA-N	-2	0	423.425	2.001	50	0		HEAARL
COc1cc(C=CC(=O)[O-])cc(S(=O)(=O)[N-]c2ccc3c[nH]nc3c2)c1OC	ZINC000096298644	568722668	/nfs/dbraw/zinc/72/26/68/568722668.db2.gz	MSNPKKCRNVISCT-UTCJRWHESA-N	-2	0	403.416	2.479	50	0		HEAARL
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@@H]2CCCO2)ccc1F	ZINC000012552344	568854194	/nfs/dbraw/zinc/85/41/94/568854194.db2.gz	GTIRKNULMSLIBH-LBPRGKRZSA-N	-2	0	422.434	2.234	50	0		HEAARL
COC(=O)CC[P@@](=O)([O-])Cc1ccccc1C[P@](=O)([O-])CCC(=O)OC	ZINC000001259772	568909076	/nfs/dbraw/zinc/90/90/76/568909076.db2.gz	VDWFKHDJGCUXGW-UHFFFAOYSA-N	-2	0	406.308	2.354	50	0		HEAARL
O=C([O-])[C@H]1CC(=O)N(c2ccc(S(=O)(=O)[N-]c3cccc4cccnc43)cc2)C1	ZINC000032083853	526317187	/nfs/dbraw/zinc/31/71/87/526317187.db2.gz	YRTIZRXKSGPQOM-AWEZNQCLSA-N	-2	0	411.439	2.473	50	0		HEAARL
O[C@@H](c1n[n-]c(=S)n1-c1ccccc1)[C@@H](O)c1n[n-]c(=S)n1-c1ccccc1	ZINC000005804604	557675384	/nfs/dbraw/zinc/67/53/84/557675384.db2.gz	OATVNTYLJYTGAZ-ZIAGYGMSSA-N	-2	0	412.500	2.192	50	0		HEAARL
CC(C)(C)OC(=O)N[C@H](CCSC[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-])C(=O)[O-]	ZINC000038528846	558812215	/nfs/dbraw/zinc/81/22/15/558812215.db2.gz	IFBKMIZPKGMIEK-GHMZBOCLSA-N	-2	0	422.500	2.066	50	0		HEAARL
O=C([O-])[C@@H]1CCCC[C@H]1C(=O)N[C@H]1CCCC[C@H]1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	ZINC000247417133	559053620	/nfs/dbraw/zinc/05/36/20/559053620.db2.gz	QMUQFKQGPNWQMN-NWCWSAAOSA-N	-2	0	422.522	2.312	50	0		HEAARL
O=C([O-])/C=C\C(=O)NC1CCC(CC2CCC(NC(=O)/C=C\C(=O)[O-])CC2)CC1	ZINC000033332897	559063220	/nfs/dbraw/zinc/06/32/20/559063220.db2.gz	BLTIEBKCXGOZGJ-HWAYABPNSA-N	-2	0	406.479	2.008	50	0		HEAARL
CCOC(=O)c1[n-]n(-c2ccccc2OC)c2c(O)n(-c3ccccc3OC)c(=O)c1-2	ZINC000100942436	560763432	/nfs/dbraw/zinc/76/34/32/560763432.db2.gz	QVJBNCUQBNXYME-MJGOQNOKSA-N	-2	0	423.425	2.001	50	0		HEAARL
O=C([O-])CNC(=O)c1ccc2nc([N-]S(=O)(=O)c3ccc(F)cc3)sc2c1	ZINC000012324117	568471655	/nfs/dbraw/zinc/47/16/55/568471655.db2.gz	MTDAWLJMLQSZBT-UHFFFAOYSA-N	-2	0	409.420	2.051	50	0		HEAARL
COC(=O)C[C@H](c1ccc(C(=O)[O-])cc1)c1c([O-])nc2ccc(Cl)cn2c1=O	ZINC000096114062	568693546	/nfs/dbraw/zinc/69/35/46/568693546.db2.gz	BIEWXCMDTBPHPN-CYBMUJFWSA-N	-2	0	402.790	2.447	50	0	biogenic	HEAARL
COC(=O)c1ccc([C@H]2c3sc(=O)[nH]c3SC[C@@]2(CC(=O)[O-])C(=O)[O-])cc1	ZINC000096318844	568727288	/nfs/dbraw/zinc/72/72/88/568727288.db2.gz	BBTWIFZLZWDNID-APPDUMDISA-N	-2	0	409.441	2.006	50	0		HEAARL
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(O)c2)c1OC	ZINC000006101773	569002587	/nfs/dbraw/zinc/00/25/87/569002587.db2.gz	ANRQHRNOYCDENV-ZZXKWVIFSA-N	-3	0	423.399	2.006	50	0		HEAARL
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])cc2)n1	ZINC000001218711	557247456	/nfs/dbraw/zinc/24/74/56/557247456.db2.gz	SQHFGAIYNPNRJI-HZPDHXFCSA-N	-2	0	416.459	2.191	50	0		HEAARL
COC(=O)/C=C\c1cc(OC)c(OC)c(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c1	ZINC000096311182	568724622	/nfs/dbraw/zinc/72/46/22/568724622.db2.gz	DWYYGXLCWOZWQD-FPLPWBNLSA-N	-2	0	421.427	2.389	50	0		HEAARL
COc1ccc(OC)c(S(=O)(=O)[N-]c2cnc(N3CCCC3)c(C(=O)[O-])c2)c1	ZINC000035397454	569034862	/nfs/dbraw/zinc/03/48/62/569034862.db2.gz	XPPRYTQOOZLVLC-UHFFFAOYSA-N	-2	0	407.448	2.198	50	0		HEAARL
O=C([O-])C=CC(=O)Nc1ccc(-c2nc3cc(NC(=O)C=CC(=O)[O-])ccc3[nH]2)cc1	ZINC000002025114	569065007	/nfs/dbraw/zinc/06/50/07/569065007.db2.gz	MCKQGECYKBXUFV-FIFLTTCUSA-N	-2	0	420.381	2.389	50	0		HEAARL
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])cc2)n1	ZINC000001218710	557247511	/nfs/dbraw/zinc/24/75/11/557247511.db2.gz	SQHFGAIYNPNRJI-JKSUJKDBSA-N	-2	0	416.459	2.191	50	0		HEAARL
CCS(=O)(=O)c1ccc(C(=O)[O-])c([N-]S(=O)(=O)c2ccc(C)cc2F)c1	ZINC000084811638	568960640	/nfs/dbraw/zinc/96/06/40/568960640.db2.gz	DZWJCFHNKSRJHD-UHFFFAOYSA-N	-2	0	401.437	2.427	50	0		HEAARL
COC(=O)c1sc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c(C(=O)OC)c1C	ZINC000001795947	569053196	/nfs/dbraw/zinc/05/31/96/569053196.db2.gz	PNVQLOACFHRKCN-UHFFFAOYSA-N	-2	0	413.429	2.129	50	0		HEAARL
COc1cc(/C=C\C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c1OC	ZINC000004567637	558731644	/nfs/dbraw/zinc/73/16/44/558731644.db2.gz	WIFPZDZJNRLTLB-BAQGIRSFSA-N	-3	0	407.400	2.301	50	0		HEAARL
O=C([O-])CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1	ZINC000017081834	558813683	/nfs/dbraw/zinc/81/36/83/558813683.db2.gz	SIQFUGXBESQMFQ-UHFFFAOYSA-N	-2	0	400.416	2.234	50	0		HEAARL
COc1ccc(C(=O)c2[n-][n-]c3c(O)n(-c4cccc(C(F)(F)F)c4)c(=O)c2-3)cc1	ZINC000018190553	560781797	/nfs/dbraw/zinc/78/17/97/560781797.db2.gz	DFIIYXLKAIGCMS-ZBFHGGJFSA-N	-2	0	417.343	2.414	50	0		HEAARL
CCn1cnnc1-c1cccc([N-]S(=O)(=O)c2cc(C)cc(C(=O)[O-])c2O)c1	ZINC000048310376	568436667	/nfs/dbraw/zinc/43/66/67/568436667.db2.gz	YHTIXXWUAUPNGQ-UHFFFAOYSA-N	-2	0	402.432	2.478	50	0		HEAARL
COC(=O)c1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@@]2(CC(=O)[O-])C(=O)[O-])cc1	ZINC000096318843	568727248	/nfs/dbraw/zinc/72/72/48/568727248.db2.gz	BBTWIFZLZWDNID-PIGZYNQJSA-N	-2	0	409.441	2.006	50	0		HEAARL
O=C([O-])CCCNc1ccc(S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1C(=O)[O-]	ZINC000002912978	568816069	/nfs/dbraw/zinc/81/60/69/568816069.db2.gz	LJPZARGEVWUBRZ-UHFFFAOYSA-N	-3	0	422.415	2.161	50	0		HEAARL
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-])cc2)n1	ZINC000004001675	568932648	/nfs/dbraw/zinc/93/26/48/568932648.db2.gz	HWZJXGFMKJQZPS-HZPDHXFCSA-N	-2	0	418.475	2.415	50	0		HEAARL
O=C([O-])[C@H](COP(=O)([O-])[O-])NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000002567622	557357198	/nfs/dbraw/zinc/35/71/98/557357198.db2.gz	LGDJNCRIHRFKML-INIZCTEOSA-N	-3	0	407.315	2.088	50	0		HEAARL
O=C([O-])c1cc(-c2ccccc2C(=O)[O-])cc(S(=O)(=O)N2CCSCC2)c1	ZINC000071751517	558908901	/nfs/dbraw/zinc/90/89/01/558908901.db2.gz	UBGXPCXEVIQIQH-UHFFFAOYSA-N	-2	0	407.469	2.488	50	0		HEAARL
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	ZINC000247417137	559053615	/nfs/dbraw/zinc/05/36/15/559053615.db2.gz	QMUQFKQGPNWQMN-PVWHLQNVSA-N	-2	0	422.522	2.312	50	0		HEAARL
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@H]2CCCO2)ccc1F	ZINC000012552347	568854177	/nfs/dbraw/zinc/85/41/77/568854177.db2.gz	GTIRKNULMSLIBH-GFCCVEGCSA-N	-2	0	422.434	2.234	50	0		HEAARL
COc1ccccc1C1=C(C(=O)[O-])[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)[O-])=C(N)O1	ZINC000003656947	568923063	/nfs/dbraw/zinc/92/30/63/568923063.db2.gz	WMTWILHKPWVQBV-AWEZNQCLSA-N	-2	0	412.354	2.468	50	0		HEAARL
CCOc1ccc2nc(C)cc(SC[C@H](NC(=O)CCC(=O)[O-])C(=O)[O-])c2c1	ZINC000032824412	521298813	/nfs/dbraw/zinc/29/88/13/521298813.db2.gz	HMPVBWRRNMIRDN-HNNXBMFYSA-N	-2	0	406.460	2.468	50	0		HEAARL
CC(C)(CO)N(Cc1nc(=O)c2sccc2[n-]1)Cc1nc(=O)c2sccc2[n-]1	ZINC000023846553	558577655	/nfs/dbraw/zinc/57/76/55/558577655.db2.gz	KUSDHLUJECHKFA-UHFFFAOYSA-N	-2	0	417.516	2.468	50	0		HEAARL
COc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@]2(CC(=O)[O-])C(=O)[O-])cc1OC	ZINC000096318841	568727260	/nfs/dbraw/zinc/72/72/60/568727260.db2.gz	MAGNECABSRZVDU-PXAZEXFGSA-N	-2	0	411.457	2.237	50	0		HEAARL
COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(CCC(=O)[O-])c(=O)[n-]1	ZINC000006506391	569061705	/nfs/dbraw/zinc/06/17/05/569061705.db2.gz	FGWCPNXKBJISBY-UHFFFAOYSA-N	-2	0	412.855	2.296	50	0		HEAARL
O[C@H](c1n[n-]c(=S)n1-c1ccccc1)[C@H](O)c1n[n-]c(=S)n1-c1ccccc1	ZINC000005804605	557675293	/nfs/dbraw/zinc/67/52/93/557675293.db2.gz	OATVNTYLJYTGAZ-KBPBESRZSA-N	-2	0	412.500	2.192	50	0		HEAARL
CC(C)(C)OC(=O)N[C@@H](CCSC[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-])C(=O)[O-]	ZINC000038528844	558812270	/nfs/dbraw/zinc/81/22/70/558812270.db2.gz	IFBKMIZPKGMIEK-WDEREUQCSA-N	-2	0	422.500	2.066	50	0		HEAARL
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1OC	ZINC000003408190	568897400	/nfs/dbraw/zinc/89/74/00/568897400.db2.gz	HISWWAZXWHYNEA-ZZXKWVIFSA-N	-2	0	407.400	2.331	50	0		HEAARL
CC(C)(C)OC(=O)N[C@@H](CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])C(=O)[O-]	ZINC000038528840	558812196	/nfs/dbraw/zinc/81/21/96/558812196.db2.gz	IFBKMIZPKGMIEK-QWRGUYRKSA-N	-2	0	422.500	2.066	50	0		HEAARL
COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)c1	ZINC000033253662	558921957	/nfs/dbraw/zinc/92/19/57/558921957.db2.gz	INHRBTTWBDCLDC-UHFFFAOYSA-N	-2	0	422.459	2.039	50	0		HEAARL
COC(=O)C[C@@H](c1ccc(C(=O)[O-])cc1)c1c([O-])nc2ccc(Cl)cn2c1=O	ZINC000096114061	568693521	/nfs/dbraw/zinc/69/35/21/568693521.db2.gz	BIEWXCMDTBPHPN-ZDUSSCGKSA-N	-2	0	402.790	2.447	50	0	biogenic	HEAARL
O=C([O-])c1csc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N3CCCC3)c2)c1	ZINC000012557286	568856518	/nfs/dbraw/zinc/85/65/18/568856518.db2.gz	OTSTVDJGSDKBEF-UHFFFAOYSA-N	-2	0	416.502	2.032	50	0		HEAARL
O=C([O-])CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2Cl)cc1	ZINC000012773069	568952621	/nfs/dbraw/zinc/95/26/21/568952621.db2.gz	FJFTYPWFFAWEBD-UHFFFAOYSA-N	-2	0	400.815	2.484	50	0		HEAARL
COc1ccc(CCNC(=O)c2c([O-])c3ccccc3n(CCC(=O)[O-])c2=O)cc1	ZINC000170624759	569249601	/nfs/dbraw/zinc/24/96/01/569249601.db2.gz	PYTLQZCASQVBHK-UHFFFAOYSA-N	-2	0	410.426	2.163	50	0		HEAARL
COC(=O)c1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc(C(=O)[O-])c2)ccc1Cl	ZINC000069814645	571245572	/nfs/dbraw/zinc/24/55/72/571245572.db2.gz	XMFBUMPUKSIRKU-UHFFFAOYSA-N	-2	0	413.791	2.324	50	0		HEAARL
CC(C)OC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1	ZINC000069814569	571245640	/nfs/dbraw/zinc/24/56/40/571245640.db2.gz	DHYACJMFDLIESG-UHFFFAOYSA-N	-2	0	407.400	2.449	50	0		HEAARL
O=C([O-])c1cc(Cl)ccc1NS(=O)(=O)c1cc2c(c(C(=O)[O-])c1)OCCO2	ZINC000048325671	568438670	/nfs/dbraw/zinc/43/86/70/568438670.db2.gz	LKDOMVDCMPTEGS-UHFFFAOYSA-N	-2	0	413.791	2.308	50	0		HEAARL
COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@]2(CC(=O)[O-])C(=O)[O-])cc1OC	ZINC000096318842	568727275	/nfs/dbraw/zinc/72/72/75/568727275.db2.gz	MAGNECABSRZVDU-SJCJKPOMSA-N	-2	0	411.457	2.237	50	0		HEAARL
CS(=O)(=O)[N-]c1ccccc1C(=O)Nc1cc2c(cc1C(=O)[O-])OCCCO2	ZINC000007986625	568964927	/nfs/dbraw/zinc/96/49/27/568964927.db2.gz	QUNMJLHKHHTNST-UHFFFAOYSA-N	-2	0	406.416	2.170	50	0		HEAARL
COC(=O)c1sc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c(C(=O)OC)c1C	ZINC000001795949	569053224	/nfs/dbraw/zinc/05/32/24/569053224.db2.gz	BFBQYLGSELOJIA-UHFFFAOYSA-N	-2	0	413.429	2.129	50	0		HEAARL
Cc1oc2cc3oc(=O)c(CC(=O)N(CC(=O)[O-])CC(=O)[O-])c(C)c3cc2c1C	ZINC000002156415	569290353	/nfs/dbraw/zinc/29/03/53/569290353.db2.gz	DVRJUPUVPYYCTO-UHFFFAOYSA-N	-2	0	401.371	2.005	50	0	biogenic	HEAARL
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c1OC	ZINC000005818595	568819723	/nfs/dbraw/zinc/81/97/23/568819723.db2.gz	XOXUKLFBWWHKOS-BQYQJAHWSA-N	-3	0	407.400	2.301	50	0		HEAARL
Cc1cc([O-])c([C@H](CC(=O)[O-])c2ccc(OCCN3CCCC3=O)cc2)c(=O)o1	ZINC000218102314	568925721	/nfs/dbraw/zinc/92/57/21/568925721.db2.gz	SYJREMLDXZYLCD-MRXNPFEDSA-N	-2	0	401.415	2.262	50	0	biogenic	HEAARL
COC(=O)c1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1ccc(CCC(=O)[O-])cc1	ZINC000013078740	558512529	/nfs/dbraw/zinc/51/25/29/558512529.db2.gz	RRSCXLYZLWFZLI-UHFFFAOYSA-N	-2	0	423.443	2.308	50	0		HEAARL
CC[C@H](C)[C@H](NC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1)C(=O)[O-]	ZINC000013554940	558540181	/nfs/dbraw/zinc/54/01/81/558540181.db2.gz	AHJMCYLSIYEHME-BONVTDFDSA-N	-2	0	410.452	2.405	50	0		HEAARL
COC(=O)C[C@H](c1ccc(C(=O)[O-])cc1)c1c(=O)nc2ccc(Cl)cn2c1[O-]	ZINC000205960423	559187089	/nfs/dbraw/zinc/18/70/89/559187089.db2.gz	HWVSANJHRMJNNL-CYBMUJFWSA-N	-2	0	402.790	2.447	50	0		HEAARL
CCS(=O)(=O)[N-]c1cc(OC)ccc1S(=O)(=O)[N-]c1ccc2n[nH]cc2c1	ZINC000095445228	568611856	/nfs/dbraw/zinc/61/18/56/568611856.db2.gz	NYBABAZIYVPUFF-UHFFFAOYSA-N	-2	0	410.477	2.134	50	0		HEAARL
COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@@]2(CC(=O)[O-])C(=O)[O-])cc1OC	ZINC000096318840	568727268	/nfs/dbraw/zinc/72/72/68/568727268.db2.gz	MAGNECABSRZVDU-YVEFUNNKSA-N	-2	0	411.457	2.237	50	0		HEAARL
COc1ccccc1C1=C(C(=O)[O-])[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)[O-])=C(N)O1	ZINC000003656946	568922884	/nfs/dbraw/zinc/92/28/84/568922884.db2.gz	WMTWILHKPWVQBV-CQSZACIVSA-N	-2	0	412.354	2.468	50	0		HEAARL
CCN(CC)c1ncc([N-]S(=O)(=O)c2cc(OC)ccc2OC)cc1C(=O)[O-]	ZINC000035397643	569034971	/nfs/dbraw/zinc/03/49/71/569034971.db2.gz	FBAWRLZLJSBYQA-UHFFFAOYSA-N	-2	0	409.464	2.444	50	0		HEAARL
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)NC[C@H]1CCCO1	ZINC000007728551	569303742	/nfs/dbraw/zinc/30/37/42/569303742.db2.gz	OXBRMSUDINAWPI-OAHLLOKOSA-N	-2	0	418.471	2.403	50	0		HEAARL
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2)n1	ZINC000004001673	568932664	/nfs/dbraw/zinc/93/26/64/568932664.db2.gz	HWZJXGFMKJQZPS-CVEARBPZSA-N	-2	0	418.475	2.415	50	0		HEAARL
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c1OC	ZINC000000715666	557067886	/nfs/dbraw/zinc/06/78/86/557067886.db2.gz	WIFPZDZJNRLTLB-FPYGCLRLSA-N	-3	0	407.400	2.301	50	0		HEAARL
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c1OC	ZINC000001470128	557269197	/nfs/dbraw/zinc/26/91/97/557269197.db2.gz	DDIIINOQVMVDBG-VOTSOKGWSA-N	-3	0	407.400	2.301	50	0		HEAARL
CCOc1ccc([C@H](CC(=O)[O-])NS(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1OC	ZINC000006196396	569031440	/nfs/dbraw/zinc/03/14/40/569031440.db2.gz	FNWPMSFWHSSKOE-HNNXBMFYSA-N	-2	0	423.443	2.286	50	0		HEAARL
Cc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@@H]2CCCO2)sc1C(=O)[O-]	ZINC000069518747	571228724	/nfs/dbraw/zinc/22/87/24/571228724.db2.gz	JVBVLILODDNSQM-LBPRGKRZSA-N	-2	0	424.500	2.464	50	0		HEAARL
O=C([O-])c1cc(NS(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)ccc1OC(F)F	ZINC000072273510	558699229	/nfs/dbraw/zinc/69/92/29/558699229.db2.gz	NKUCMQFDLVKUJN-UHFFFAOYSA-N	-2	0	404.303	2.401	50	0		HEAARL
Cc1cc(=O)oc2cc(OCC(=O)N[C@H](CCCCCC(=O)[O-])C(=O)[O-])ccc12	ZINC000096558346	558972117	/nfs/dbraw/zinc/97/21/17/558972117.db2.gz	SKTJTJMSQGBWNL-OAHLLOKOSA-N	-2	0	405.403	2.085	50	0		HEAARL
O=C([O-])CCc1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)[n-]c1=O	ZINC000004317154	568962286	/nfs/dbraw/zinc/96/22/86/568962286.db2.gz	FTLGGHKFFDSEAM-UHFFFAOYSA-N	-2	0	403.247	2.220	50	0		HEAARL
CSc1nc([O-])c(C(c2ccccc2F)C2C(=O)N=C(SC)NC2=O)c(=O)[nH]1	ZINC000035254499	569015244	/nfs/dbraw/zinc/01/52/44/569015244.db2.gz	SZMHXATVEKRUPY-UHFFFAOYSA-N	-3	0	422.463	2.028	50	0		HEAARL
Cc1ccnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)n1	ZINC000002464705	569284667	/nfs/dbraw/zinc/28/46/67/569284667.db2.gz	AHTHZEOWTDUPBV-UHFFFAOYSA-N	-2	0	410.502	2.448	50	0		HEAARL
CSc1cc(C(=O)[O-])ccc1[N-]S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1	ZINC000045712700	525935655	/nfs/dbraw/zinc/93/56/55/525935655.db2.gz	NAYAHGUJUFCUGF-UHFFFAOYSA-N	-2	0	409.489	2.472	50	0		HEAARL
CCOC(=O)c1[n-]n(-c2ccccc2OC)c2c(O)n(-c3ccccc3OC)c(=O)c1-2	ZINC000100942431	560763400	/nfs/dbraw/zinc/76/34/00/560763400.db2.gz	QVJBNCUQBNXYME-IEBWSBKVSA-N	-2	0	423.425	2.001	50	0		HEAARL
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)NC[C@@H]1CCCO1	ZINC000007728549	569303786	/nfs/dbraw/zinc/30/37/86/569303786.db2.gz	OXBRMSUDINAWPI-HNNXBMFYSA-N	-2	0	418.471	2.403	50	0		HEAARL
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)N[C@@H](CC(C)C)C(=O)[O-])cc2)no1	ZINC000009451564	571259961	/nfs/dbraw/zinc/25/99/61/571259961.db2.gz	BUWIAEVYXFWVOA-AWEZNQCLSA-N	-2	0	410.452	2.405	50	0		HEAARL
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000005897779	557679728	/nfs/dbraw/zinc/67/97/28/557679728.db2.gz	QMUQFKQGPNWQMN-XFZGEKFBSA-N	-2	0	422.522	2.312	50	0		HEAARL
O=C([N-]Cc1cccnc1)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-]Cc1cccnc1	ZINC000006456820	557703308	/nfs/dbraw/zinc/70/33/08/557703308.db2.gz	ABDOGYQRCYBEAV-UHFFFAOYSA-N	-2	0	420.313	2.315	50	0		HEAARL
O=C([O-])c1cccc(S(=O)(=O)Nc2ccc(N3CCSCC3)c(C(=O)[O-])c2)c1	ZINC000058163578	558906600	/nfs/dbraw/zinc/90/66/00/558906600.db2.gz	PJXFPLNMFOMCBC-UHFFFAOYSA-N	-2	0	422.484	2.437	50	0		HEAARL
COC(=O)c1sccc1S(=O)(=O)[N-]c1ccc(-c2nn(C)cc2C(=O)[O-])cc1	ZINC000058201125	558911281	/nfs/dbraw/zinc/91/12/81/558911281.db2.gz	IPJDKMYGNHBZNU-UHFFFAOYSA-N	-2	0	421.456	2.434	50	0		HEAARL
O=C([O-])COc1ccccc1OCCOCCOc1ccccc1OCC(=O)[O-]	ZINC000004745129	559046469	/nfs/dbraw/zinc/04/64/69/559046469.db2.gz	QSMSFYRLEQBBFC-UHFFFAOYSA-N	-2	0	406.387	2.088	50	0		HEAARL
COC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c(O)n(-c3ccccc3OC)c(=O)c1-2	ZINC000100564404	559227922	/nfs/dbraw/zinc/22/79/22/559227922.db2.gz	QAVKCTBJJVXIIA-DOTOQJQBSA-N	-2	0	413.817	2.256	50	0		HEAARL
COc1cc(C=CC(=O)[O-])cc(S(=O)(=O)[N-]c2ccc3c[nH]nc3c2)c1OC	ZINC000006144527	569014444	/nfs/dbraw/zinc/01/44/44/569014444.db2.gz	MSNPKKCRNVISCT-ZZXKWVIFSA-N	-2	0	403.416	2.479	50	0		HEAARL
Cc1c2ccc(O)cc2oc(=O)c1CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000002104260	569282084	/nfs/dbraw/zinc/28/20/84/569282084.db2.gz	BYFDOESZBSWNRE-SFHVURJKSA-N	-2	0	411.410	2.257	50	0	biogenic	HEAARL
CCCCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])ccc12	ZINC000002126055	569286233	/nfs/dbraw/zinc/28/62/33/569286233.db2.gz	HFQPJSWAWCUYGF-WFASDCNBSA-N	-2	0	419.430	2.255	50	0	biogenic	HEAARL
COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cn2ccccc2=O)cc1	ZINC000040135019	571187914	/nfs/dbraw/zinc/18/79/14/571187914.db2.gz	ZZOWGQGFPFJAEG-UHFFFAOYSA-N	-2	0	414.439	2.404	50	0		HEAARL
COCCOc1cc([N-]S(=O)(=O)c2c(F)cccc2F)c(C(=O)[O-])cc1OC	ZINC000025765909	558649413	/nfs/dbraw/zinc/64/94/13/558649413.db2.gz	FGUZZUOAMNTJKY-UHFFFAOYSA-N	-2	0	417.386	2.498	50	0		HEAARL
Cc1cc(C(=O)[O-])c(O)c(S(=O)(=O)[N-]c2ccccc2Sc2nncn2C)c1	ZINC000048310824	568436815	/nfs/dbraw/zinc/43/68/15/568436815.db2.gz	PBDVPTXVNMTBLQ-UHFFFAOYSA-N	-2	0	420.472	2.479	50	0		HEAARL
COC(=O)c1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@]2(CC(=O)[O-])C(=O)[O-])cc1	ZINC000096318845	568727334	/nfs/dbraw/zinc/72/73/34/568727334.db2.gz	BBTWIFZLZWDNID-DIFFPNOSSA-N	-2	0	409.441	2.006	50	0		HEAARL
COC(=O)[C@]([N-]C(=O)C(F)(F)F)([N-]c1cc(OC)ccc1OC)C(F)(F)F	ZINC000003622643	568864355	/nfs/dbraw/zinc/86/43/55/568864355.db2.gz	CGILOFDIAOOJKM-GFCCVEGCSA-N	-2	0	404.263	2.226	50	0		HEAARL
O=C([O-])CCn1cc([C@H](C(=O)[O-])N2CCOCC2)c2cc(Br)ccc21	ZINC000036359116	569150590	/nfs/dbraw/zinc/15/05/90/569150590.db2.gz	WCEBKODWIKIXPY-MRXNPFEDSA-N	-2	0	411.252	2.336	50	0		HEAARL
O=S(=O)([O-])c1ccccc1Nc1ccnc(Nc2ccccc2S(=O)(=O)[O-])n1	ZINC000002314774	569373112	/nfs/dbraw/zinc/37/31/12/569373112.db2.gz	CGRNQQJRGPKWOA-UHFFFAOYSA-N	-2	0	422.444	2.457	50	0		HEAARL
Cc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@H]2CCCO2)sc1C(=O)[O-]	ZINC000058191018	558910717	/nfs/dbraw/zinc/91/07/17/558910717.db2.gz	JVBVLILODDNSQM-GFCCVEGCSA-N	-2	0	424.500	2.464	50	0		HEAARL
COC(=O)C[C@@H](c1ccc(C(=O)[O-])cc1)c1c(=O)nc2ccc(Cl)cn2c1[O-]	ZINC000205960404	559187053	/nfs/dbraw/zinc/18/70/53/559187053.db2.gz	HWVSANJHRMJNNL-ZDUSSCGKSA-N	-2	0	402.790	2.447	50	0		HEAARL
COc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@@]2(CC(=O)[O-])C(=O)[O-])cc1OC	ZINC000096318839	568727265	/nfs/dbraw/zinc/72/72/65/568727265.db2.gz	MAGNECABSRZVDU-SJKOYZFVSA-N	-2	0	411.457	2.237	50	0		HEAARL
O=C([O-])CCn1cc([C@@H](C(=O)[O-])N2CCOCC2)c2cc(Br)ccc21	ZINC000036359115	569150515	/nfs/dbraw/zinc/15/05/15/569150515.db2.gz	WCEBKODWIKIXPY-INIZCTEOSA-N	-2	0	411.252	2.336	50	0		HEAARL
O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@H]2CCCO2)c1	ZINC000007728435	569303643	/nfs/dbraw/zinc/30/36/43/569303643.db2.gz	XTHBVTBFQRYYHY-CQSZACIVSA-N	-2	0	404.444	2.094	50	0		HEAARL
CCOc1ccc2nc(C)cc(SC[C@@H](NC(=O)CCC(=O)[O-])C(=O)[O-])c2c1	ZINC000032824410	521298209	/nfs/dbraw/zinc/29/82/09/521298209.db2.gz	HMPVBWRRNMIRDN-OAHLLOKOSA-N	-2	0	406.460	2.468	50	0		HEAARL
CCOC(=O)c1c(C)c(C(=O)[O-])[nH]c1Cc1[nH]c(C(=O)[O-])c(C)c1C(=O)OCC	ZINC000001595870	557275308	/nfs/dbraw/zinc/27/53/08/557275308.db2.gz	XGDNUJGQQURYIW-UHFFFAOYSA-N	-2	0	406.391	2.300	50	0		HEAARL
O=C([O-])COc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2O)cc1	ZINC000072301033	559120862	/nfs/dbraw/zinc/12/08/62/559120862.db2.gz	YBKXDAUFOKKADD-UHFFFAOYSA-N	-2	0	402.222	2.419	50	0		HEAARL
Cc1cc(=O)oc2cc(OCC(=O)N[C@@H](CCCCCC(=O)[O-])C(=O)[O-])ccc12	ZINC000096558345	558972181	/nfs/dbraw/zinc/97/21/81/558972181.db2.gz	SKTJTJMSQGBWNL-HNNXBMFYSA-N	-2	0	405.403	2.085	50	0		HEAARL
Cc1coc2cc3oc(=O)c(CCC(=O)N(CC(=O)[O-])CC(=O)[O-])c(C)c3cc12	ZINC000002133556	569287300	/nfs/dbraw/zinc/28/73/00/569287300.db2.gz	FZTWZLSYBQQRDP-UHFFFAOYSA-N	-2	0	401.371	2.086	50	0	biogenic	HEAARL
COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc(-n2cnnc2SC)c1	ZINC000023151885	558538983	/nfs/dbraw/zinc/53/89/83/558538983.db2.gz	ZKISNUZDYGLNGZ-UHFFFAOYSA-N	-2	0	420.472	2.497	50	0		HEAARL
COC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c1	ZINC000058166944	558907089	/nfs/dbraw/zinc/90/70/89/558907089.db2.gz	DWYYGXLCWOZWQD-BQYQJAHWSA-N	-2	0	421.427	2.389	50	0		HEAARL
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2-n2cc(Br)cn2)c[nH]1	ZINC000072071343	558935105	/nfs/dbraw/zinc/93/51/05/558935105.db2.gz	HHJBCLLTAZCONR-UHFFFAOYSA-N	-2	0	411.237	2.462	50	0		HEAARL
COc1cc(/C=C\C(=O)[O-])cc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c1OC	ZINC000005729301	560855383	/nfs/dbraw/zinc/85/53/83/560855383.db2.gz	XOXUKLFBWWHKOS-FPLPWBNLSA-N	-3	0	407.400	2.301	50	0		HEAARL
COc1ccc(N2C(=O)[N-]C(=O)C(=C(C)NCC3CCC(C(=O)[O-])CC3)C2=O)cc1	ZINC000025178405	560891297	/nfs/dbraw/zinc/89/12/97/560891297.db2.gz	NOFZLWRGZLAVMQ-SFQUDFHCSA-N	-2	0	415.446	2.033	50	0		HEAARL
COC(=O)c1ccc([C@H]2c3sc(=O)[nH]c3SC[C@]2(CC(=O)[O-])C(=O)[O-])cc1	ZINC000096318846	568727273	/nfs/dbraw/zinc/72/72/73/568727273.db2.gz	BBTWIFZLZWDNID-GTNSWQLSSA-N	-2	0	409.441	2.006	50	0		HEAARL
O=C([O-])c1ccc(Cl)c(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1	ZINC000003356244	568857094	/nfs/dbraw/zinc/85/70/94/568857094.db2.gz	UEZOVEWQMQBCHC-OAHLLOKOSA-N	-2	0	422.846	2.494	50	0		HEAARL
O=C([O-])c1ccc(Cl)c(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1	ZINC000003356242	568886680	/nfs/dbraw/zinc/88/66/80/568886680.db2.gz	UEZOVEWQMQBCHC-HNNXBMFYSA-N	-2	0	422.846	2.494	50	0		HEAARL
O=C([O-])c1cc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])ccc1Cl	ZINC000003356685	568886929	/nfs/dbraw/zinc/88/69/29/568886929.db2.gz	RKVYLJOHFQPBHQ-INIZCTEOSA-N	-2	0	422.846	2.494	50	0		HEAARL
CCOc1ccc([C@@H](CC(=O)[O-])NS(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1OC	ZINC000006196387	569031410	/nfs/dbraw/zinc/03/14/10/569031410.db2.gz	FNWPMSFWHSSKOE-OAHLLOKOSA-N	-2	0	423.443	2.286	50	0		HEAARL
O=C(Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c21)c1ccccc1	ZINC000001733878	557283509	/nfs/dbraw/zinc/28/35/09/557283509.db2.gz	RKKZDGOUSIOSIY-UHFFFAOYSA-N	-2	0	423.424	2.291	50	0		HEAARL
Cc1ccc(S(=O)(=O)[N-]c2nonc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000015659699	558747850	/nfs/dbraw/zinc/74/78/50/558747850.db2.gz	KBGVSDWUXLEIML-UHFFFAOYSA-N	-2	0	408.461	2.288	50	0		HEAARL
O=C([O-])CCNS(=O)(=O)c1ccc(C(=O)/C=C\c2ccc(C(=O)[O-])cc2)cc1	ZINC000096399836	568694332	/nfs/dbraw/zinc/69/43/32/568694332.db2.gz	DPNHOKAQMGCXON-KMKOMSMNSA-N	-2	0	403.412	2.034	50	0		HEAARL
O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@@H]2CCCO2)cc1	ZINC000012557254	568856214	/nfs/dbraw/zinc/85/62/14/568856214.db2.gz	OPXWYFZHEJHOSD-AWEZNQCLSA-N	-2	0	404.444	2.094	50	0		HEAARL
O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(Cl)s2)cnc1N1CCOCC1	ZINC000035397692	569034946	/nfs/dbraw/zinc/03/49/46/569034946.db2.gz	JKCWFNGYUFJVBZ-UHFFFAOYSA-N	-2	0	403.869	2.132	50	0		HEAARL
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])cc2)n1	ZINC000004001676	568932713	/nfs/dbraw/zinc/93/27/13/568932713.db2.gz	HWZJXGFMKJQZPS-JKSUJKDBSA-N	-2	0	418.475	2.415	50	0		HEAARL
O=C([O-])CCn1cc([C@@H](C(=O)[O-])N2CCOCC2)c2ccc(Br)cc21	ZINC000036358250	569149494	/nfs/dbraw/zinc/14/94/94/569149494.db2.gz	JKDQBMOWOSBXCF-INIZCTEOSA-N	-2	0	411.252	2.336	50	0		HEAARL
O[C@H](c1n[n-]c(=S)n1-c1ccccc1)[C@@H](O)c1n[n-]c(=S)n1-c1ccccc1	ZINC000012377100	558392248	/nfs/dbraw/zinc/39/22/48/558392248.db2.gz	OATVNTYLJYTGAZ-OKILXGFUSA-N	-2	0	412.500	2.192	50	0		HEAARL
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000012136932	560889466	/nfs/dbraw/zinc/88/94/66/560889466.db2.gz	QMUQFKQGPNWQMN-IZPLOLCNSA-N	-2	0	422.522	2.312	50	0		HEAARL
Cc1onc(OC(F)F)c1[N-]S(=O)(=O)c1ccc(C(=O)CCC(=O)[O-])cc1	ZINC000242304975	568732542	/nfs/dbraw/zinc/73/25/42/568732542.db2.gz	YTSUGZSOKYGWNS-UHFFFAOYSA-N	-2	0	404.347	2.433	50	0		HEAARL
CN(C)S(=O)(=O)c1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c1	ZINC000012541626	568848738	/nfs/dbraw/zinc/84/87/38/568848738.db2.gz	UVCZKJSUVRQNPT-UHFFFAOYSA-N	-2	0	418.880	2.089	50	0		HEAARL
O=C([O-])[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)[N-]c3cccc4cccnc43)cc2)C1	ZINC000032083855	527657976	/nfs/dbraw/zinc/65/79/76/527657976.db2.gz	YRTIZRXKSGPQOM-CQSZACIVSA-N	-2	0	411.439	2.473	50	0		HEAARL
COc1ccc2[nH]c(C(=O)[O-])c(CCN3C(=O)c4ccc(C(=O)[O-])cc4C3=O)c2c1	ZINC000004042301	568935894	/nfs/dbraw/zinc/93/58/94/568935894.db2.gz	CMMVIIKDPMLLKW-UHFFFAOYSA-N	-2	0	408.366	2.412	50	0	biogenic	HEAARL
COC(=O)c1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cs1	ZINC000008725735	571108314	/nfs/dbraw/zinc/10/83/14/571108314.db2.gz	RSYXVTUJVJPJHA-UHFFFAOYSA-N	-2	0	401.418	2.051	50	0		HEAARL
CCS(=O)(=O)c1ccc(O)c([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c1	ZINC000034863322	558785696	/nfs/dbraw/zinc/78/56/96/558785696.db2.gz	DJKMHJDCGWTUNN-UHFFFAOYSA-N	-2	0	419.864	2.338	50	0		HEAARL
CC(C)(C)OC(=O)N[C@H](CCSC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])C(=O)[O-]	ZINC000038528842	558812218	/nfs/dbraw/zinc/81/22/18/558812218.db2.gz	IFBKMIZPKGMIEK-MNOVXSKESA-N	-2	0	422.500	2.066	50	0		HEAARL
O=C([O-])/C=C/C(=O)NC1CCC(CC2CCC(NC(=O)/C=C\C(=O)[O-])CC2)CC1	ZINC000033332898	559063219	/nfs/dbraw/zinc/06/32/19/559063219.db2.gz	BLTIEBKCXGOZGJ-DSOJMZEYSA-N	-2	0	406.479	2.008	50	0		HEAARL
O=C([O-])c1cc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])ccc1Cl	ZINC000003356687	568857037	/nfs/dbraw/zinc/85/70/37/568857037.db2.gz	RKVYLJOHFQPBHQ-MRXNPFEDSA-N	-2	0	422.846	2.494	50	0		HEAARL
Cc1oc2cc3oc(=O)c(CCC(=O)N(CC(=O)[O-])CC(=O)[O-])c(C)c3cc2c1C	ZINC000002105518	569282996	/nfs/dbraw/zinc/28/29/96/569282996.db2.gz	XKJNSOWYJTZKFO-UHFFFAOYSA-N	-2	0	415.398	2.395	50	0	biogenic	HEAARL
COc1cc(/C=C\C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1OC	ZINC000033480835	559198177	/nfs/dbraw/zinc/19/81/77/559198177.db2.gz	HISWWAZXWHYNEA-UTCJRWHESA-N	-2	0	407.400	2.331	50	0		HEAARL
COC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c(O)n(-c3ccccc3OC)c(=O)c1-2	ZINC000100564403	559227966	/nfs/dbraw/zinc/22/79/66/559227966.db2.gz	QAVKCTBJJVXIIA-RDJZCZTQSA-N	-2	0	413.817	2.256	50	0		HEAARL
COC(=O)[C@@]([N-]C(=O)C(F)(F)F)([N-]c1cc(OC)ccc1OC)C(F)(F)F	ZINC000003622645	568864467	/nfs/dbraw/zinc/86/44/67/568864467.db2.gz	CGILOFDIAOOJKM-LBPRGKRZSA-N	-2	0	404.263	2.226	50	0		HEAARL
CCCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])ccc12	ZINC000002126011	569286217	/nfs/dbraw/zinc/28/62/17/569286217.db2.gz	BXPINNBJLNOEOY-HNNXBMFYSA-N	-2	0	419.430	2.257	50	0	biogenic	HEAARL
Cc1coc2c1cc1c(C)c(CC(=O)N(CC(=O)[O-])CC(=O)[O-])c(=O)oc1c2C	ZINC000002152388	569290133	/nfs/dbraw/zinc/29/01/33/569290133.db2.gz	MCYARUAFRBPAGD-UHFFFAOYSA-N	-2	0	401.371	2.005	50	0	biogenic	HEAARL
O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@@H]2CCCO2)c1	ZINC000007728431	569303641	/nfs/dbraw/zinc/30/36/41/569303641.db2.gz	XTHBVTBFQRYYHY-AWEZNQCLSA-N	-2	0	404.444	2.094	50	0		HEAARL