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-])CCc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)[n-]c1=O	ZINC000016777412	558806566	/nfs/dbraw/zinc/80/65/66/558806566.db2.gz	ZOTXTRDELUSKMY-UHFFFAOYSA-N	-2	0	403.247	2.632	50	0		HFAARL
O=C([O-])c1cccc([N-]S(=O)(=O)c2cc3c(cc2Br)OCCO3)c1	ZINC000060838026	559077230	/nfs/dbraw/zinc/07/72/30/559077230.db2.gz	BSAGXSIMZZOJED-UHFFFAOYSA-N	-2	0	414.233	2.719	50	0		HFAARL
COc1cc(S(=O)(=O)[N-]c2ccc(OCC(=O)[O-])cc2)c(OC)cc1Cl	ZINC000001424197	568938787	/nfs/dbraw/zinc/93/87/87/568938787.db2.gz	VEWHVJRBZKYYMW-UHFFFAOYSA-N	-2	0	401.824	2.621	50	0		HFAARL
O=C([O-])c1csc(S(=O)(=O)[N-]c2ccc(I)cc2)c1	ZINC000013299985	558529470	/nfs/dbraw/zinc/52/94/70/558529470.db2.gz	FXCRVGAAGJKBEW-UHFFFAOYSA-N	-2	0	409.226	2.852	50	0		HFAARL
O=C([O-])c1ccc(S(=O)(=O)N2CCC([C@@H](C(=O)[O-])c3ccccc3)CC2)cc1	ZINC000002659869	568798696	/nfs/dbraw/zinc/79/86/96/568798696.db2.gz	HKOHIFQHESNCCF-SFHVURJKSA-N	-2	0	403.456	2.654	50	0		HFAARL
COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cc(C(=O)[O-])cnc1N1CCCC1	ZINC000035479684	569038674	/nfs/dbraw/zinc/03/86/74/569038674.db2.gz	MSBKCNOEIZHHEH-UHFFFAOYSA-N	-2	0	411.867	2.843	50	0		HFAARL
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCSCC2)c2cc(Br)ccc21	ZINC000036365075	569152234	/nfs/dbraw/zinc/15/22/34/569152234.db2.gz	BJURXONXEQPPIA-OAHLLOKOSA-N	-2	0	413.293	2.663	50	0		HFAARL
CCOC(=O)[C@]1(C)C=C(Nc2ccc(C(=O)[O-])cc2)C(=O)N1c1ccc(C(=O)[O-])cc1	ZINC000002348985	569380556	/nfs/dbraw/zinc/38/05/56/569380556.db2.gz	REUGHDHYYLBUBX-QFIPXVFZSA-N	-2	0	424.409	2.747	50	0		HFAARL
CC(C)CN1C(=O)c2ccc(C(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)cc2C1=O	ZINC000004695684	557582340	/nfs/dbraw/zinc/58/23/40/557582340.db2.gz	CMFFEORPVMIRDK-UHFFFAOYSA-N	-2	0	410.382	2.587	50	0		HFAARL
Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]NC(=O)c2ccc3ccccc3n2)c1Cl	ZINC000089587166	558858240	/nfs/dbraw/zinc/85/82/40/558858240.db2.gz	KTJMGPSNCHIYTE-UHFFFAOYSA-N	-2	0	419.846	2.518	50	0		HFAARL
O=C(OCc1ccccc1)c1[n-][nH]c2c(O)n(-c3cc(Cl)cc(Cl)c3)c(=O)c1-2	ZINC000101173455	560787971	/nfs/dbraw/zinc/78/79/71/560787971.db2.gz	GRVZWKXSBIASOU-HUUCEWRRSA-N	-2	0	418.236	2.554	50	0		HFAARL
COc1ccc([N-]S(=O)(=O)c2ccc(Br)c(C(=O)[O-])c2)c(OC)c1	ZINC000013346015	560804815	/nfs/dbraw/zinc/80/48/15/560804815.db2.gz	GHIIWMUOHQVGAX-UHFFFAOYSA-N	-2	0	416.249	2.965	50	0		HFAARL
O=C(c1[n-][n-]c2c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2)c1ccc(F)cc1	ZINC000018141704	569047175	/nfs/dbraw/zinc/04/71/75/569047175.db2.gz	WLDSUPQRJLXZDF-HIFRSBDPSA-N	-2	0	405.307	2.545	50	0		HFAARL
CCOC(=O)[C@@]1(C)C=C(Nc2cccc(C(=O)[O-])c2)C(=O)N1c1cccc(C(=O)[O-])c1	ZINC000001836193	569056388	/nfs/dbraw/zinc/05/63/88/569056388.db2.gz	WZJZGTFQLJFBRA-JOCHJYFZSA-N	-2	0	424.409	2.747	50	0		HFAARL
CC(=O)n1c2ccccc2nc1SCC(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000003672094	557498002	/nfs/dbraw/zinc/49/80/02/557498002.db2.gz	XTWROBBEXAMLJB-UHFFFAOYSA-N	-2	0	413.411	2.824	50	0		HFAARL
CC[C@@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1OC	ZINC000013262206	558528239	/nfs/dbraw/zinc/52/82/39/558528239.db2.gz	LBVDHNURPUALAW-GFCCVEGCSA-N	-2	0	406.460	2.723	50	0		HFAARL
COc1ccc(Br)cc1S(=O)(=O)[N-]c1cccc(CC(=O)[O-])c1	ZINC000072295203	558747686	/nfs/dbraw/zinc/74/76/86/558747686.db2.gz	MRDMETWUDCMVRN-UHFFFAOYSA-N	-2	0	400.250	2.886	50	0		HFAARL
Cc1ccccc1NC(=O)c1nnn2c1N=C(C(=O)[O-])C[C@@H]2c1ccc(C(=O)[O-])cc1	ZINC000101353394	560792140	/nfs/dbraw/zinc/79/21/40/560792140.db2.gz	LPLVFQGQKYMWKL-MRXNPFEDSA-N	-2	0	419.397	2.520	50	0		HFAARL
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(Cc3cccs3)CC2)c2ccccc21	ZINC000036352703	569147449	/nfs/dbraw/zinc/14/74/49/569147449.db2.gz	DVEWREXLPJMVPI-FQEVSTJZSA-N	-2	0	413.499	2.731	50	0		HFAARL
CCOC(=O)[C@@]1(C)C=C(Nc2ccc(C(=O)[O-])cc2)C(=O)N1c1ccc(C(=O)[O-])cc1	ZINC000002348984	569380601	/nfs/dbraw/zinc/38/06/01/569380601.db2.gz	REUGHDHYYLBUBX-JOCHJYFZSA-N	-2	0	424.409	2.747	50	0		HFAARL
COC(=O)c1c(C)oc(C)c1S(=O)(=O)[N-]c1cc(C(=O)[O-])cc2cccnc21	ZINC000328596012	569416012	/nfs/dbraw/zinc/41/60/12/569416012.db2.gz	NIULFRGDAAIITM-UHFFFAOYSA-N	-2	0	404.400	2.730	50	0		HFAARL
O=C([O-])[C@H]1CCCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000004877538	559195587	/nfs/dbraw/zinc/19/55/87/559195587.db2.gz	YNEVDAHDPGZONZ-KGLIPLIRSA-N	-2	0	409.489	2.773	50	0		HFAARL
Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CC(=O)N[C@H](C(=O)[O-])c1ccccc1	ZINC000002117012	569284680	/nfs/dbraw/zinc/28/46/80/569284680.db2.gz	BJEDTZOFRGHDDK-SFHVURJKSA-N	-2	0	401.802	2.945	50	0	biogenic	HFAARL
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2)no1	ZINC000000794210	557082421	/nfs/dbraw/zinc/08/24/21/557082421.db2.gz	XMVUOKJUNNUMMI-CABCVRRESA-N	-2	0	407.448	2.613	50	0		HFAARL
O=C([O-])[C@H]1CCCC[C@H]1C(=O)NCCCCCCNC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000004657021	557576682	/nfs/dbraw/zinc/57/66/82/557576682.db2.gz	LCZDXNPZDNPEER-MHORFTMASA-N	-2	0	424.538	2.561	50	0		HFAARL
O=C([O-])CCc1ccc(-c2cc(C(=O)[O-])cc(S(=O)(=O)N3CCCC3)c2)cc1	ZINC000071767817	558910840	/nfs/dbraw/zinc/91/08/40/558910840.db2.gz	NATNNTNVWDXOPS-UHFFFAOYSA-N	-2	0	403.456	2.854	50	0		HFAARL
O=C(OCc1ccccc1)c1[n-][nH]c2c(O)n(-c3cc(Cl)cc(Cl)c3)c(=O)c1-2	ZINC000018062322	560774434	/nfs/dbraw/zinc/77/44/34/560774434.db2.gz	GRVZWKXSBIASOU-CABCVRRESA-N	-2	0	418.236	2.554	50	0		HFAARL
CC[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccccc3C)c(C(=O)[O-])c2)CC1	ZINC000064461964	569063103	/nfs/dbraw/zinc/06/31/03/569063103.db2.gz	HTCNZKFXDJXFDV-UHFFFAOYSA-N	-2	0	403.504	2.636	50	0		HFAARL
COc1cc(CC(=O)[O-])c(Cc2cc(OC)c(OC)cc2CC(=O)[O-])cc1OC	ZINC000001189225	571303755	/nfs/dbraw/zinc/30/37/55/571303755.db2.gz	AHTLWEDDKQKDOW-UHFFFAOYSA-N	-2	0	404.415	2.566	50	0	biogenic	HFAARL
CCCCN1C(=O)c2ccc(C(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)cc2C1=O	ZINC000002862475	557410793	/nfs/dbraw/zinc/41/07/93/557410793.db2.gz	FAHFZUYINQTGAN-UHFFFAOYSA-N	-2	0	410.382	2.731	50	0		HFAARL
O=C([O-])c1ccccc1C(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1ccccc1C(=O)[O-]	ZINC000004526149	557563801	/nfs/dbraw/zinc/56/38/01/557563801.db2.gz	LTZRWEQGADQLBS-HDICACEKSA-N	-2	0	410.426	2.554	50	0		HFAARL
O=C([O-])c1cc(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2-n2cccn2)c[nH]1	ZINC000058180275	558910119	/nfs/dbraw/zinc/91/01/19/558910119.db2.gz	TZKFUKQMFNHBQX-UHFFFAOYSA-N	-2	0	400.338	2.718	50	0		HFAARL
CN(c1ccccc1C(=O)[O-])S(=O)(=O)c1ccc(OCCCC(=O)[O-])c(F)c1	ZINC000097165045	568769356	/nfs/dbraw/zinc/76/93/56/568769356.db2.gz	GLSYFNPVLKWFQN-UHFFFAOYSA-N	-2	0	411.407	2.593	50	0		HFAARL
CN(C)C(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(CCC(=O)[O-])cc1	ZINC000031776764	568930998	/nfs/dbraw/zinc/93/09/98/568930998.db2.gz	CIYGNPWTSMVZBL-UHFFFAOYSA-N	-2	0	410.879	2.860	50	0		HFAARL
O=C([O-])[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000004147265	568946696	/nfs/dbraw/zinc/94/66/96/568946696.db2.gz	OKBRPAPSBZQQBG-KGLIPLIRSA-N	-2	0	407.473	2.549	50	0		HFAARL
CCc1ccccc1S(=O)(=O)Nc1ccc(N2CC[NH+](CC)CC2)cc1C(=O)[O-]	ZINC000064461988	569063096	/nfs/dbraw/zinc/06/30/96/569063096.db2.gz	YAVZNZFCEKVHFX-UHFFFAOYSA-N	-2	0	417.531	2.890	50	0		HFAARL
COc1ccc(CC(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Br)cc1	ZINC000054294697	569070052	/nfs/dbraw/zinc/07/00/52/569070052.db2.gz	WPRABRASNYIISB-UHFFFAOYSA-N	-2	0	400.250	2.886	50	0		HFAARL
O=C([O-])c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=O)[O-])cc3)n2)cc1	ZINC000006720226	569098114	/nfs/dbraw/zinc/09/81/14/569098114.db2.gz	DPAJBYOFEKILNZ-UHFFFAOYSA-N	-2	0	405.366	2.983	50	0		HFAARL
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCSCC2)c2cc(Br)ccc21	ZINC000036365073	569152230	/nfs/dbraw/zinc/15/22/30/569152230.db2.gz	BJURXONXEQPPIA-HNNXBMFYSA-N	-2	0	413.293	2.663	50	0		HFAARL
COc1cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c(OC)cc1Br	ZINC000170602148	569243844	/nfs/dbraw/zinc/24/38/44/569243844.db2.gz	VSCQJIDUIRAVCB-UHFFFAOYSA-N	-2	0	416.249	2.965	50	0		HFAARL
COc1ccc2[nH]c(C(=O)[O-])c([N-]S(=O)(=O)c3ccc(OC)c(OC)c3)c2c1	ZINC000002208248	569297041	/nfs/dbraw/zinc/29/70/41/569297041.db2.gz	VZJBHHOXDZROQU-UHFFFAOYSA-N	-2	0	406.416	2.693	50	0		HFAARL
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])cc2)no1	ZINC000000794209	557082463	/nfs/dbraw/zinc/08/24/63/557082463.db2.gz	XMVUOKJUNNUMMI-GJZGRUSLSA-N	-2	0	407.448	2.613	50	0		HFAARL
CC(C)CCN1C(=O)c2ccc(C(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)cc2C1=O	ZINC000009805627	557849895	/nfs/dbraw/zinc/84/98/95/557849895.db2.gz	WEHRMOWTHNLCTD-UHFFFAOYSA-N	-2	0	424.409	2.977	50	0		HFAARL
O=C([O-])c1cc2c(cc1[N-]S(=O)(=O)c1ccccc1OC(F)(F)F)OCCO2	ZINC000012544757	568849674	/nfs/dbraw/zinc/84/96/74/568849674.db2.gz	OMJBHGHHQHWUNX-UHFFFAOYSA-N	-2	0	419.333	2.855	50	0		HFAARL
CCOc1cc2c(cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1OC)O[C@H](C)C2	ZINC000012560486	568858277	/nfs/dbraw/zinc/85/82/77/568858277.db2.gz	ODOUAJMRLQMUGZ-LLVKDONJSA-N	-2	0	407.444	2.916	50	0		HFAARL
CC[C@@H](C)[C@H](NC(=O)COc1ccc(C(=O)COc2ccccc2)c(O)c1)C(=O)[O-]	ZINC000002116266	569284637	/nfs/dbraw/zinc/28/46/37/569284637.db2.gz	NBPAZRIZCCYYMY-SZNDQCEHSA-N	-2	0	415.442	2.648	50	0	biogenic	HFAARL
O=C([O-])c1cn(C2CC2)c2cc(N3CCN(C(=S)[S-])CC3)c(F)cc2c1=O	ZINC000001089984	132236905	/nfs/dbraw/zinc/23/69/05/132236905.db2.gz	PLRXFUMGHNAKOJ-UHFFFAOYSA-N	-2	0	407.492	2.510	50	0		HFAARL
Cn1cc(S(=O)(=O)[N-]c2ccc(-c3cn4ccsc4n3)cc2)cc1C(=O)[O-]	ZINC000032765612	527290291	/nfs/dbraw/zinc/29/02/91/527290291.db2.gz	WNWDQADTRVCEJK-UHFFFAOYSA-N	-2	0	402.457	2.900	50	0		HFAARL
O=C([O-])[C@@H]1CCCN(C(=O)COc2cc([O-])c3c(=O)cc(-c4ccccc4)oc3c2)C1	ZINC000020724943	558404430	/nfs/dbraw/zinc/40/44/30/558404430.db2.gz	JFPIKSSAWHOXHY-OAHLLOKOSA-N	-2	0	423.421	2.868	50	0	biogenic	HFAARL
O=C(OCc1ccccc1)c1[n-][nH]c2c(O)n(-c3cc(Cl)cc(Cl)c3)c(=O)c1-2	ZINC000101173453	560787959	/nfs/dbraw/zinc/78/79/59/560787959.db2.gz	GRVZWKXSBIASOU-LSDHHAIUSA-N	-2	0	418.236	2.554	50	0		HFAARL
COc1ccc(CC(=O)[O-])cc1S(=O)(=O)[N-]c1cccc(Br)c1	ZINC000054294692	569070006	/nfs/dbraw/zinc/07/00/06/569070006.db2.gz	USVAJYMAHHCKJM-UHFFFAOYSA-N	-2	0	400.250	2.886	50	0		HFAARL
COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1c(C)cccc1C(=O)N1CCCC1	ZINC000032833529	523768762	/nfs/dbraw/zinc/76/87/62/523768762.db2.gz	KTBSESPUNGJBFN-UHFFFAOYSA-N	-2	0	418.471	2.739	50	0		HFAARL
O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(NCc3cccnc3)c(C(=O)[O-])c1)C2=O	ZINC000022215891	558466762	/nfs/dbraw/zinc/46/67/62/558466762.db2.gz	MLOOQYGHKADNJV-UHFFFAOYSA-N	-2	0	417.377	2.891	50	0		HFAARL
COC(=O)c1cc(Br)ccc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1	ZINC000013059517	558509521	/nfs/dbraw/zinc/50/95/21/558509521.db2.gz	GAMVDWJOVQZYPR-UHFFFAOYSA-N	-2	0	414.233	2.735	50	0		HFAARL
Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])cc2)c1C	ZINC000097944581	558951215	/nfs/dbraw/zinc/95/12/15/558951215.db2.gz	XPYJGEIXYCPIEE-HOTGVXAUSA-N	-2	0	419.459	2.698	50	0		HFAARL
O=C([O-])c1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc1	ZINC000004163216	568947682	/nfs/dbraw/zinc/94/76/82/568947682.db2.gz	KBZBEKGQOGPORY-XHBSWPGZSA-N	-2	0	414.361	2.550	50	0		HFAARL
O=C([O-])COc1ccccc1[P@](=O)([O-])N(C[C@H]1CCCO1)C[C@H]1CC=CCC1	ZINC000263621492	569051556	/nfs/dbraw/zinc/05/15/56/569051556.db2.gz	BZPROTKQYJCGFG-DLBZAZTESA-N	-2	0	409.419	2.798	50	0		HFAARL
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2)no1	ZINC000000836013	557096468	/nfs/dbraw/zinc/09/64/68/557096468.db2.gz	LFZPOQZYPNVOOV-UHFFFAOYSA-N	-2	0	401.400	2.734	50	0		HFAARL
O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)c2c(c(Cl)c(Cl)c(Cl)c2Cl)C1=O	ZINC000000938067	557120782	/nfs/dbraw/zinc/12/07/82/557120782.db2.gz	FVYSVNOJWDABMF-REOHCLBHSA-N	-2	0	400.985	2.824	50	0		HFAARL
O=C([O-])c1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000001530877	557271393	/nfs/dbraw/zinc/27/13/93/557271393.db2.gz	PBMSWVPMRUJMPE-UHFFFAOYSA-N	-2	0	403.441	2.894	50	0	in-man	HFAARL
O=C([O-])c1ccccc1C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1ccccc1C(=O)[O-]	ZINC000004526150	557563922	/nfs/dbraw/zinc/56/39/22/557563922.db2.gz	LTZRWEQGADQLBS-ROUUACIJSA-N	-2	0	410.426	2.554	50	0		HFAARL
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCCCCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000004657023	557576643	/nfs/dbraw/zinc/57/66/43/557576643.db2.gz	LCZDXNPZDNPEER-FZDBZEDMSA-N	-2	0	424.538	2.561	50	0		HFAARL
CCOC(=O)c1cc(C(=O)c2ccc(C(=O)[O-])c(C(=O)OCC)c2)ccc1C(=O)[O-]	ZINC000005858049	557677603	/nfs/dbraw/zinc/67/76/03/557677603.db2.gz	GUELVDUBXBMBMG-UHFFFAOYSA-N	-2	0	414.366	2.667	50	0		HFAARL
O=C([O-])[C@@H]1CCCN(C(=O)c2cnc(Cc3c(Cl)cccc3Cl)[nH]c2=O)C1	ZINC000091650804	559067124	/nfs/dbraw/zinc/06/71/24/559067124.db2.gz	LYAVEILTYRFANT-SNVBAGLBSA-N	-2	0	410.257	2.604	50	0		HFAARL
CCOc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)[O-]	ZINC000004884207	559197654	/nfs/dbraw/zinc/19/76/54/559197654.db2.gz	VKMIGWBHSYTPGI-UHFFFAOYSA-N	-2	0	418.471	2.640	50	0		HFAARL
COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCC(C)CC2)cc1	ZINC000064472379	569063568	/nfs/dbraw/zinc/06/35/68/569063568.db2.gz	AQNNUNRAUAMBST-UHFFFAOYSA-N	-2	0	405.476	2.826	50	0		HFAARL
CC[C@H](C)[C@H](NC(=O)COc1ccc(C(=O)COc2ccccc2)c(O)c1)C(=O)[O-]	ZINC000002116268	569284623	/nfs/dbraw/zinc/28/46/23/569284623.db2.gz	NBPAZRIZCCYYMY-QKKBWIMNSA-N	-2	0	415.442	2.648	50	0	biogenic	HFAARL
O=C([O-])c1ccc(COc2ccc(Br)cc2/C=C2\NC(=O)[N-]C2=O)cc1	ZINC000008722210	571107216	/nfs/dbraw/zinc/10/72/16/571107216.db2.gz	QHVWNLRXGXIUNV-ZSOIEALJSA-N	-2	0	417.215	2.907	50	0		HFAARL
CCCC[C@@H](Sc1nc(N)c(NC(=O)c2ccc(OCC)cc2)c(=O)[n-]1)C(=O)[O-]	ZINC000005082084	559242695	/nfs/dbraw/zinc/24/26/95/559242695.db2.gz	YRJTYCMRGVUIKP-CYBMUJFWSA-N	-2	0	420.491	2.739	50	0		HFAARL
COc1cc([N-]S(=O)(=O)c2ccccc2Br)c(C(=O)[O-])cc1OC	ZINC000012541863	568848714	/nfs/dbraw/zinc/84/87/14/568848714.db2.gz	RTPMMDRCMQEVLB-UHFFFAOYSA-N	-2	0	416.249	2.965	50	0		HFAARL
O=C([O-])[C@H]1CCCN(C(=O)COc2cc([O-])c3c(=O)cc(-c4ccccc4)oc3c2)C1	ZINC000020724946	558404411	/nfs/dbraw/zinc/40/44/11/558404411.db2.gz	JFPIKSSAWHOXHY-HNNXBMFYSA-N	-2	0	423.421	2.868	50	0	biogenic	HFAARL
COc1cc(C(=O)[O-])c([N-]S(=O)(=O)c2ccc3c(c2)CCC3)c(OC)c1OC	ZINC000013032777	558505501	/nfs/dbraw/zinc/50/55/01/558505501.db2.gz	XMHTWVPHFIJCOE-UHFFFAOYSA-N	-2	0	407.444	2.700	50	0		HFAARL
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000004877552	559195611	/nfs/dbraw/zinc/19/56/11/559195611.db2.gz	YNEVDAHDPGZONZ-UONOGXRCSA-N	-2	0	409.489	2.773	50	0		HFAARL
O=C([O-])c1ccc(COc2ccc(/C=C3/NC(=O)[N-]C3=O)cc2Br)cc1	ZINC000001152243	557211913	/nfs/dbraw/zinc/21/19/13/557211913.db2.gz	NCMBWTOJTUAXPU-RIYZIHGNSA-N	-2	0	417.215	2.907	50	0		HFAARL
O=C([O-])CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000002583242	557358315	/nfs/dbraw/zinc/35/83/15/557358315.db2.gz	XBOWICHXMBVKIH-KRWDZBQOSA-N	-2	0	401.440	2.796	50	0		HFAARL
O=C([O-])[C@@H]1CCCC[C@H]1C(=O)NCCCCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000004657020	557576652	/nfs/dbraw/zinc/57/66/52/557576652.db2.gz	LCZDXNPZDNPEER-TVFCKZIOSA-N	-2	0	424.538	2.561	50	0		HFAARL
O=C([O-])c1ccccc1C(=O)NCCCCCCNC(=O)c1ccccc1C(=O)[O-]	ZINC000012040472	558312825	/nfs/dbraw/zinc/31/28/25/558312825.db2.gz	YZHDSARBKQQNHN-UHFFFAOYSA-N	-2	0	412.442	2.803	50	0		HFAARL
O=C([O-])c1cc2c(cc1[N-]S(=O)(=O)c1ccccc1C(F)(F)F)OCCO2	ZINC000013090263	558512616	/nfs/dbraw/zinc/51/26/16/558512616.db2.gz	QUEXNSCEFFONCZ-UHFFFAOYSA-N	-2	0	403.334	2.976	50	0		HFAARL
O=C([O-])[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000004877542	559195552	/nfs/dbraw/zinc/19/55/52/559195552.db2.gz	YNEVDAHDPGZONZ-KBPBESRZSA-N	-2	0	409.489	2.773	50	0		HFAARL
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Sc1nncn1C	ZINC000012650729	568906425	/nfs/dbraw/zinc/90/64/25/568906425.db2.gz	YNOGXUTUENLTRA-UHFFFAOYSA-N	-2	0	404.473	2.774	50	0		HFAARL
CCCCN(C)c1ncc([N-]S(=O)(=O)c2cc(OC)ccc2OC)cc1C(=O)[O-]	ZINC000035397254	569034784	/nfs/dbraw/zinc/03/47/84/569034784.db2.gz	ZUJYHYAREPJXMN-UHFFFAOYSA-N	-2	0	423.491	2.834	50	0		HFAARL
Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000002122534	569285630	/nfs/dbraw/zinc/28/56/30/569285630.db2.gz	DWJFDEHOWMWGRE-INIZCTEOSA-N	-2	0	415.829	2.815	50	0	biogenic	HFAARL
CCOc1ccc(S(=O)(=O)[N-]c2cc(F)c(F)cc2C(=O)OC)cc1C(=O)[O-]	ZINC000078874918	569421099	/nfs/dbraw/zinc/42/10/99/569421099.db2.gz	DGSILLDSWUIZIK-UHFFFAOYSA-N	-2	0	415.370	2.649	50	0		HFAARL
COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1NC(=O)N1CCCC1	ZINC000032936736	523767814	/nfs/dbraw/zinc/76/78/14/523767814.db2.gz	QAVYPAUQOMMKBK-UHFFFAOYSA-N	-2	0	419.459	2.822	50	0		HFAARL
Cc1ccccc1C(=O)Oc1cc2ccc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-]	ZINC000002057771	557303269	/nfs/dbraw/zinc/30/32/69/557303269.db2.gz	HVEPXKDORAJHIF-UHFFFAOYSA-N	-2	0	422.436	2.861	50	0		HFAARL
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1cccs1	ZINC000002853629	557405993	/nfs/dbraw/zinc/40/59/93/557405993.db2.gz	YZKRUTPBGNLTFW-UHFFFAOYSA-N	-2	0	401.516	2.806	50	0		HFAARL
CCCC[C@H](Sc1nc(N)c(NC(=O)c2ccc(OCC)cc2)c(=O)[n-]1)C(=O)[O-]	ZINC000005082083	559242736	/nfs/dbraw/zinc/24/27/36/559242736.db2.gz	YRJTYCMRGVUIKP-ZDUSSCGKSA-N	-2	0	420.491	2.739	50	0		HFAARL
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2)n1	ZINC000000811027	568491512	/nfs/dbraw/zinc/49/15/12/568491512.db2.gz	JTNZZBSGCMKTHT-UHFFFAOYSA-N	-2	0	412.427	2.536	50	0		HFAARL
O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(Br)c(C(=O)[O-])c1	ZINC000000854962	568712880	/nfs/dbraw/zinc/71/28/80/568712880.db2.gz	WAONMNLMUJUFDC-UHFFFAOYSA-N	-2	0	400.206	2.646	50	0		HFAARL
CCCOc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2	ZINC000079061854	569426446	/nfs/dbraw/zinc/42/64/46/569426446.db2.gz	FBKCFYSUEMBWSP-UHFFFAOYSA-N	-2	0	404.444	2.859	50	0		HFAARL
COc1cc(/C=C2/NC(=O)[N-]C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1	ZINC000001161247	557218449	/nfs/dbraw/zinc/21/84/49/557218449.db2.gz	GDWHNHUPKLMMAJ-VGOFMYFVSA-N	-2	0	402.790	2.806	50	0		HFAARL
O=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000020478317	558374785	/nfs/dbraw/zinc/37/47/85/558374785.db2.gz	OKBRPAPSBZQQBG-UONOGXRCSA-N	-2	0	407.473	2.549	50	0		HFAARL
O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc3c2OCCO3)ccc1Br	ZINC000055685659	558992467	/nfs/dbraw/zinc/99/24/67/558992467.db2.gz	AFNVUICPIQANMC-UHFFFAOYSA-N	-2	0	414.233	2.719	50	0		HFAARL
O=C([O-])c1cc([N-]S(=O)(=O)c2ccc3c4c(cccc42)C(=O)N3)cnc1Cl	ZINC000079103031	560541275	/nfs/dbraw/zinc/54/12/75/560541275.db2.gz	HXWIKRPDBDIBFH-UHFFFAOYSA-N	-2	0	403.803	2.953	50	0		HFAARL
O=C([O-])c1cc(NC(=O)c2ccc(I)cc2)cc(C(=O)[O-])c1	ZINC000010060509	560762894	/nfs/dbraw/zinc/76/28/94/560762894.db2.gz	ZCADBRJVCLSDFC-UHFFFAOYSA-N	-2	0	411.151	2.940	50	0		HFAARL
CCOC(=O)c1ccc(NC(=O)c2c([O-])[n-]c3cc(OC)c(OC)cc3c2=O)cc1	ZINC000018081166	560774928	/nfs/dbraw/zinc/77/49/28/560774928.db2.gz	XNHVQAXWPLCOTL-UHFFFAOYSA-N	-2	0	412.398	2.680	50	0	biogenic	HFAARL
O=C([O-])[C@@H]1CCCC[C@H]1C(=O)NCCCCCCNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	ZINC000239338738	568728795	/nfs/dbraw/zinc/72/87/95/568728795.db2.gz	LCZDXNPZDNPEER-XMTFNYHQSA-N	-2	0	424.538	2.561	50	0		HFAARL
O=C([O-])c1csc(S(=O)(=O)[N-]c2cccc(C(=O)NCC(F)(F)F)c2)c1	ZINC000012552189	568853690	/nfs/dbraw/zinc/85/36/90/568853690.db2.gz	ZHYOXCZWGXVYDN-UHFFFAOYSA-N	-2	0	408.379	2.539	50	0		HFAARL
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2N2CCOCC2)c(Cl)cc1F	ZINC000063877004	569033195	/nfs/dbraw/zinc/03/31/95/569033195.db2.gz	MMKQAMAJHLLIKA-UHFFFAOYSA-N	-2	0	414.842	2.815	50	0		HFAARL
Cc1ccccc1NC(=O)c1nnn2c1N=C(C(=O)[O-])C[C@H]2c1ccc(C(=O)[O-])cc1	ZINC000101353393	560792131	/nfs/dbraw/zinc/79/21/31/560792131.db2.gz	LPLVFQGQKYMWKL-INIZCTEOSA-N	-2	0	419.397	2.520	50	0		HFAARL
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-])cc2)no1	ZINC000000794208	568605085	/nfs/dbraw/zinc/60/50/85/568605085.db2.gz	XMVUOKJUNNUMMI-HUUCEWRRSA-N	-2	0	407.448	2.613	50	0		HFAARL
Cc1n[nH]c(C)c1S(=O)(=O)[N-]c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000012605357	568870920	/nfs/dbraw/zinc/87/09/20/568870920.db2.gz	PSVUMQIKHCFTGS-UHFFFAOYSA-N	-2	0	424.479	2.767	50	0		HFAARL
COc1cc(/C=C2/NC(=O)[N-]C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1	ZINC000000712104	557066454	/nfs/dbraw/zinc/06/64/54/557066454.db2.gz	ZCJISZKXPALHJK-VGOFMYFVSA-N	-2	0	402.790	2.806	50	0		HFAARL
CC(C)[C@@H](NC(=O)COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)[O-]	ZINC000020426551	558362179	/nfs/dbraw/zinc/36/21/79/558362179.db2.gz	MMMKHKOPUKRPLE-OAQYLSRUSA-N	-2	0	411.410	2.770	50	0	biogenic	HFAARL
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCCCCCCNC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000239338737	568728793	/nfs/dbraw/zinc/72/87/93/568728793.db2.gz	LCZDXNPZDNPEER-XLAORIBOSA-N	-2	0	424.538	2.561	50	0		HFAARL
O=S(=O)([O-])c1ccc2nc3scc(-c4cccc(S(=O)(=O)[O-])c4)n3c2c1	ZINC000006489527	569059566	/nfs/dbraw/zinc/05/95/66/569059566.db2.gz	CCBIAMKVRXDOCS-UHFFFAOYSA-N	-2	0	410.454	2.709	50	0		HFAARL
COc1cc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c(OC)cc1Br	ZINC000032601673	522898476	/nfs/dbraw/zinc/89/84/76/522898476.db2.gz	XPZPLANFFWNDFY-UHFFFAOYSA-N	-2	0	416.249	2.965	50	0		HFAARL
COc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)[N-]c1cnc2c(cnn2C(C)C)c1	ZINC000032097997	523400266	/nfs/dbraw/zinc/40/02/66/523400266.db2.gz	FUDWMCFTILYIFV-FNORWQNLSA-N	-2	0	416.459	2.919	50	0		HFAARL
O=C([O-])CCc1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)[n-]c1=O	ZINC000016777414	558806536	/nfs/dbraw/zinc/80/65/36/558806536.db2.gz	IUJNWRYMNAFCEX-UHFFFAOYSA-N	-2	0	403.247	2.632	50	0		HFAARL
O=C(OCc1ccccc1)c1[n-][nH]c2c(O)n(-c3cc(Cl)cc(Cl)c3)c(=O)c1-2	ZINC000101173454	560788014	/nfs/dbraw/zinc/78/80/14/560788014.db2.gz	GRVZWKXSBIASOU-GJZGRUSLSA-N	-2	0	418.236	2.554	50	0		HFAARL
O=C([O-])c1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc1	ZINC000245242216	569055307	/nfs/dbraw/zinc/05/53/07/569055307.db2.gz	KBZBEKGQOGPORY-HSMVNMDESA-N	-2	0	414.361	2.550	50	0		HFAARL
CC(C)Oc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2	ZINC000079061832	569426378	/nfs/dbraw/zinc/42/63/78/569426378.db2.gz	LFMLWLQGWAZSIX-UHFFFAOYSA-N	-2	0	404.444	2.858	50	0		HFAARL
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)c(Br)s1	ZINC000032585316	526355982	/nfs/dbraw/zinc/35/59/82/526355982.db2.gz	ZVRRQYMTRCSJJI-UHFFFAOYSA-N	-2	0	420.262	2.781	50	0		HFAARL
CC(C)(C)N1C(=O)c2ccc(C(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)cc2C1=O	ZINC000000716506	557068081	/nfs/dbraw/zinc/06/80/81/557068081.db2.gz	RJCVYBUGMBLKFX-UHFFFAOYSA-N	-2	0	410.382	2.730	50	0		HFAARL
O=C([O-])CNC(=O)c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1	ZINC000013359994	560806055	/nfs/dbraw/zinc/80/60/55/560806055.db2.gz	NPLBBRYTPAKQPP-UHFFFAOYSA-N	-2	0	403.243	2.609	50	0		HFAARL
O=C([O-])c1ccc(S(=O)(=O)N2CCC([C@H](C(=O)[O-])c3ccccc3)CC2)cc1	ZINC000002659870	568798721	/nfs/dbraw/zinc/79/87/21/568798721.db2.gz	HKOHIFQHESNCCF-GOSISDBHSA-N	-2	0	403.456	2.654	50	0		HFAARL
O=C([O-])COc1ccccc1[P@@](=O)([O-])N(C[C@@H]1CCCO1)C[C@@H]1CC=CCC1	ZINC000226934401	568825180	/nfs/dbraw/zinc/82/51/80/568825180.db2.gz	BZPROTKQYJCGFG-SJORKVTESA-N	-2	0	409.419	2.798	50	0		HFAARL
Cc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)nc(C)n1	ZINC000002838399	557400010	/nfs/dbraw/zinc/40/00/10/557400010.db2.gz	KKXYBKAZJVMMCM-UHFFFAOYSA-N	-2	0	424.529	2.757	50	0		HFAARL
O=c1[nH]c(=S)[nH]c([O-])c1C(c1ccc(Cl)cc1)c1c([O-])[nH]c(=S)[nH]c1=O	ZINC000012599408	558438544	/nfs/dbraw/zinc/43/85/44/558438544.db2.gz	OPTTYYLPWKJECO-UHFFFAOYSA-N	-2	0	410.864	2.500	50	0		HFAARL
COc1cc(C(Cc2c([O-])cc(C)oc2=O)Cc2c([O-])cc(C)oc2=O)ccc1O	ZINC000016756424	558805767	/nfs/dbraw/zinc/80/57/67/558805767.db2.gz	JFKPXGXRRGGJCO-UHFFFAOYSA-N	-2	0	414.410	2.904	50	0		HFAARL
O=C([O-])c1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc1	ZINC000001014139	568763176	/nfs/dbraw/zinc/76/31/76/568763176.db2.gz	KBZBEKGQOGPORY-OZVIIMIRSA-N	-2	0	414.361	2.550	50	0		HFAARL
O=C([O-])COc1ccccc1[P@](=O)([O-])N(C[C@H]1CCCO1)C[C@@H]1CC=CCC1	ZINC000263621493	569051564	/nfs/dbraw/zinc/05/15/64/569051564.db2.gz	BZPROTKQYJCGFG-IAGOWNOFSA-N	-2	0	409.419	2.798	50	0		HFAARL
CCOC(=O)[C@]1(C)C=C(Nc2cccc(C(=O)[O-])c2)C(=O)N1c1cccc(C(=O)[O-])c1	ZINC000001836194	569056389	/nfs/dbraw/zinc/05/63/89/569056389.db2.gz	WZJZGTFQLJFBRA-QFIPXVFZSA-N	-2	0	424.409	2.747	50	0		HFAARL
O=C([O-])c1[nH]c2cc3c(cc2c1CCCNC(=O)c1ccccc1C(=O)[O-])OCCO3	ZINC000002199775	569294924	/nfs/dbraw/zinc/29/49/24/569294924.db2.gz	FQEQDURMRDWGLA-UHFFFAOYSA-N	-2	0	424.409	2.698	50	0		HFAARL
COc1ccc2[nH]c(C(=O)[O-])c([N-]S(=O)(=O)c3ccc(OC)cc3OC)c2c1	ZINC000002230421	569319769	/nfs/dbraw/zinc/31/97/69/569319769.db2.gz	KFERJXAWRDBOPP-UHFFFAOYSA-N	-2	0	406.416	2.693	50	0		HFAARL
O=C([O-])C[C@H](C(=O)[O-])N1C(=O)c2c(c(Cl)c(Cl)c(Cl)c2Cl)C1=O	ZINC000000938068	557120858	/nfs/dbraw/zinc/12/08/58/557120858.db2.gz	FVYSVNOJWDABMF-UWTATZPHSA-N	-2	0	400.985	2.824	50	0		HFAARL
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccsc3)cc2)n1	ZINC000008636586	557797736	/nfs/dbraw/zinc/79/77/36/557797736.db2.gz	XFHNTJYKZUOSAD-UHFFFAOYSA-N	-2	0	424.529	2.757	50	0		HFAARL
Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])cc2)c1C	ZINC000097944582	558951238	/nfs/dbraw/zinc/95/12/38/558951238.db2.gz	XPYJGEIXYCPIEE-HZPDHXFCSA-N	-2	0	419.459	2.698	50	0		HFAARL
COc1ccc(Br)c([C@@H](CC(=O)[O-])CC(CC(=O)[O-])CC(=O)[O-])c1	ZINC000004181833	568928067	/nfs/dbraw/zinc/92/80/67/568928067.db2.gz	KQKQVURPQUUTKH-SNVBAGLBSA-N	-3	0	403.225	2.972	50	0		HFAARL
O=C([O-])CCC(=O)Nc1ccc(-c2nc3cc(NC(=O)CCC(=O)[O-])ccc3[nH]2)cc1	ZINC000003186871	557454175	/nfs/dbraw/zinc/45/41/75/557454175.db2.gz	ZEGTXPHFJGJLJN-UHFFFAOYSA-N	-2	0	424.413	2.837	50	0		HFAARL
Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])cc2)c1C	ZINC000097944583	558951235	/nfs/dbraw/zinc/95/12/35/558951235.db2.gz	XPYJGEIXYCPIEE-JKSUJKDBSA-N	-2	0	419.459	2.698	50	0		HFAARL
Cn1cnnc1Sc1ccccc1[N-]S(=O)(=O)c1ccc(CCC(=O)[O-])cc1	ZINC000012650722	568906430	/nfs/dbraw/zinc/90/64/30/568906430.db2.gz	BBYJTBDPJPIIMW-UHFFFAOYSA-N	-2	0	418.500	2.784	50	0		HFAARL
COc1ccc(Br)c([C@H](CC(=O)[O-])CC(CC(=O)[O-])CC(=O)[O-])c1	ZINC000004181832	568928013	/nfs/dbraw/zinc/92/80/13/568928013.db2.gz	KQKQVURPQUUTKH-JTQLQIEISA-N	-3	0	403.225	2.972	50	0		HFAARL
O=C([O-])c1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc1	ZINC000004163215	568947687	/nfs/dbraw/zinc/94/76/87/568947687.db2.gz	KBZBEKGQOGPORY-HWWQOWPSSA-N	-2	0	414.361	2.550	50	0		HFAARL
COc1ccc(C(c2c([O-])cc(C)oc2=O)c2c([O-])cc(C)oc2=O)cc1OC	ZINC000006825390	569141092	/nfs/dbraw/zinc/14/10/92/569141092.db2.gz	CFWQEZWFWDZRAF-UHFFFAOYSA-N	-2	0	400.383	2.818	50	0		HFAARL
O=C([O-])c1ccc(COc2ccc(Br)cc2/C=C2/NC(=O)[N-]C2=O)cc1	ZINC000022275907	558475643	/nfs/dbraw/zinc/47/56/43/558475643.db2.gz	QHVWNLRXGXIUNV-RIYZIHGNSA-N	-2	0	417.215	2.907	50	0		HFAARL
Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc2)c1C	ZINC000097944580	558951200	/nfs/dbraw/zinc/95/12/00/558951200.db2.gz	XPYJGEIXYCPIEE-CVEARBPZSA-N	-2	0	419.459	2.698	50	0		HFAARL
O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000004877548	559195579	/nfs/dbraw/zinc/19/55/79/559195579.db2.gz	YNEVDAHDPGZONZ-ZIAGYGMSSA-N	-2	0	409.489	2.773	50	0		HFAARL
Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CC(=O)N[C@@H](C(=O)[O-])c1ccccc1	ZINC000015955690	939031113	/nfs/dbraw/zinc/03/11/13/939031113.db2.gz	BJEDTZOFRGHDDK-GOSISDBHSA-N	-2	0	401.802	2.945	50	0		HFAARL
O=C([O-])c1cc(NS(=O)(=O)c2ccc(Br)cc2)cc(C(=O)[O-])c1	ZINC000004756962	560736384	/nfs/dbraw/zinc/73/63/84/560736384.db2.gz	KJEWUDFRXIKMOW-UHFFFAOYSA-N	-2	0	400.206	2.646	50	0		HFAARL
CCN1C(=O)c2cccc3cc(S(=O)(=O)Nc4cccc(C(=O)[O-])c4)cc(c32)C1=O	ZINC000035685810	569050436	/nfs/dbraw/zinc/05/04/36/569050436.db2.gz	FDOYZGOFISZXOA-UHFFFAOYSA-N	-2	0	424.434	2.955	50	0		HFAARL
O=C([O-])[C@H]1CCCC[C@H]1C(=O)NCCCCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000004657019	557576704	/nfs/dbraw/zinc/57/67/04/557576704.db2.gz	LCZDXNPZDNPEER-BDXSIMOUSA-N	-2	0	424.538	2.561	50	0		HFAARL
COc1cc(C(=O)[O-])c([N-]S(=O)(=O)c2cccc(Cl)c2)c(OC)c1OC	ZINC000013032671	558505529	/nfs/dbraw/zinc/50/55/29/558505529.db2.gz	UNTXKQMVYNRDKW-UHFFFAOYSA-N	-2	0	401.824	2.865	50	0		HFAARL
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])cc2)no1	ZINC000000794207	568605087	/nfs/dbraw/zinc/60/50/87/568605087.db2.gz	XMVUOKJUNNUMMI-LSDHHAIUSA-N	-2	0	407.448	2.613	50	0		HFAARL
O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000004147271	568946706	/nfs/dbraw/zinc/94/67/06/568946706.db2.gz	OKBRPAPSBZQQBG-KBPBESRZSA-N	-2	0	407.473	2.549	50	0		HFAARL
Cc1cc(C(=O)[O-])cc(S(=O)(=O)Nc2cc3c(cc2C(=O)[O-])OCCCO3)c1C	ZINC000010657378	569040991	/nfs/dbraw/zinc/04/09/91/569040991.db2.gz	LDNZPZXWERMNEI-UHFFFAOYSA-N	-2	0	421.427	2.662	50	0		HFAARL
CCOc1cc2c(cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1OC)O[C@@H](C)C2	ZINC000012560487	568858285	/nfs/dbraw/zinc/85/82/85/568858285.db2.gz	ODOUAJMRLQMUGZ-NSHDSACASA-N	-2	0	407.444	2.916	50	0		HFAARL
O=C([O-])c1ccc(C(=O)Nc2ccc(I)cc2)c(C(=O)[O-])c1	ZINC000001205227	557240724	/nfs/dbraw/zinc/24/07/24/557240724.db2.gz	FQHZSXMMCDBASL-UHFFFAOYSA-N	-2	0	411.151	2.940	50	0		HFAARL
COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2Br)cc1	ZINC000072280286	558705343	/nfs/dbraw/zinc/70/53/43/558705343.db2.gz	UWVMATBZKFIHNK-UHFFFAOYSA-N	-2	0	414.233	2.735	50	0		HFAARL
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(Cc3cccs3)CC2)c2ccccc21	ZINC000036352704	569147413	/nfs/dbraw/zinc/14/74/13/569147413.db2.gz	DVEWREXLPJMVPI-HXUWFJFHSA-N	-2	0	413.499	2.731	50	0		HFAARL
O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(Cl)s2)ccc1N1CCOCC1	ZINC000032962216	526352136	/nfs/dbraw/zinc/35/21/36/526352136.db2.gz	IIGSFYHDMQKIHJ-UHFFFAOYSA-N	-2	0	402.881	2.737	50	0		HFAARL
COc1cc(OC)c([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2OC)cc1Cl	ZINC000003270786	557465953	/nfs/dbraw/zinc/46/59/53/557465953.db2.gz	UQKBDISMDAOVDN-UHFFFAOYSA-N	-2	0	401.824	2.865	50	0		HFAARL
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCCCCCCNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	ZINC000005897766	557679776	/nfs/dbraw/zinc/67/97/76/557679776.db2.gz	LCZDXNPZDNPEER-WNRNVDISSA-N	-2	0	424.538	2.561	50	0		HFAARL
O=C([O-])CCC(=O)Nc1cccc(C(=O)c2cccc(NC(=O)CCC(=O)[O-])c2)c1	ZINC000020438130	558363592	/nfs/dbraw/zinc/36/35/92/558363592.db2.gz	RJWQANATIPEJFI-UHFFFAOYSA-N	-2	0	412.398	2.524	50	0		HFAARL
O=C([O-])C1CCN(C(=O)COc2cc([O-])c3c(=O)cc(-c4ccccc4)oc3c2)CC1	ZINC000020762183	558411453	/nfs/dbraw/zinc/41/14/53/558411453.db2.gz	FAZUZUMGVSABPM-UHFFFAOYSA-N	-2	0	423.421	2.868	50	0	biogenic	HFAARL
O=C([O-])c1cc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2C(=O)[O-])ccc1F	ZINC000095460460	568620248	/nfs/dbraw/zinc/62/02/48/568620248.db2.gz	HJCJHHBHWOJEKU-UHFFFAOYSA-N	-2	0	408.407	2.623	50	0		HFAARL
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCCCC2)ccc1F	ZINC000012548401	568851549	/nfs/dbraw/zinc/85/15/49/568851549.db2.gz	UEJMCWMYESCKHW-UHFFFAOYSA-N	-2	0	406.435	2.951	50	0		HFAARL
CCS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)cc1	ZINC000012548394	568851563	/nfs/dbraw/zinc/85/15/63/568851563.db2.gz	APJZPCWPIJDFCT-UHFFFAOYSA-N	-2	0	403.865	2.633	50	0		HFAARL
O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000002503171	557353160	/nfs/dbraw/zinc/35/31/60/557353160.db2.gz	OKBRPAPSBZQQBG-ZIAGYGMSSA-N	-2	0	407.473	2.549	50	0		HFAARL
O=C([O-])c1ccccc1C(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1ccccc1C(=O)[O-]	ZINC000004526151	557563850	/nfs/dbraw/zinc/56/38/50/557563850.db2.gz	LTZRWEQGADQLBS-QZTJIDSGSA-N	-2	0	410.426	2.554	50	0		HFAARL
O=C([O-])c1csc(S(=O)(=O)[N-]c2cccc(I)c2)c1	ZINC000020360623	558358274	/nfs/dbraw/zinc/35/82/74/558358274.db2.gz	OZPJIMUVUONJMB-UHFFFAOYSA-N	-2	0	409.226	2.852	50	0		HFAARL
CC[C@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1OC	ZINC000013262207	558528138	/nfs/dbraw/zinc/52/81/38/558528138.db2.gz	LBVDHNURPUALAW-LBPRGKRZSA-N	-2	0	406.460	2.723	50	0		HFAARL
COCCOc1cc([N-]S(=O)(=O)c2ccc(Cl)s2)c(C(=O)[O-])cc1OC	ZINC000024838919	558616481	/nfs/dbraw/zinc/61/64/81/558616481.db2.gz	FAXNPJUBWXJKFY-UHFFFAOYSA-N	-2	0	421.880	2.934	50	0		HFAARL
O=C([O-])c1ccc(C(=O)Nc2ccccc2S(=O)(=O)[N-]c2nccs2)cc1	ZINC000004797226	559066527	/nfs/dbraw/zinc/06/65/27/559066527.db2.gz	FTYRMWWSCJNAHU-UHFFFAOYSA-N	-2	0	403.441	2.894	50	0		HFAARL
COc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc(/C=C/C(=O)[O-])c1	ZINC000000949298	568755370	/nfs/dbraw/zinc/75/53/70/568755370.db2.gz	UFLCZTRLBPDORG-KZZDLZNXSA-N	-3	0	403.412	2.692	50	0		HFAARL
O=C([O-])COc1ccccc1[P@](=O)([O-])N(C[C@@H]1CCCO1)C[C@H]1CC=CCC1	ZINC000002355836	569385346	/nfs/dbraw/zinc/38/53/46/569385346.db2.gz	BZPROTKQYJCGFG-IRXDYDNUSA-N	-2	0	409.419	2.798	50	0		HFAARL