smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c(=O)c(Sc2ccccc2C(=O)[O-])c([O-])c2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c21	ZINC000000704406	551530977	/nfs/dbraw/zinc/53/09/77/551530977.db2.gz	YUSMIFMZDMTDHA-UHFFFAOYSA-N	-2	0	513.531	3.395	50	0		KGAARL
O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)c2c(c(Br)c(Br)c(Br)c2Br)C1=O	ZINC000000938097	551587420	/nfs/dbraw/zinc/58/74/20/551587420.db2.gz	CSKXSRRCLDAWIA-REOHCLBHSA-N	-2	0	578.789	3.261	50	0		KGAARL
O=C([O-])C[C@H](C(=O)[O-])N1C(=O)c2c(c(Br)c(Br)c(Br)c2Br)C1=O	ZINC000000938098	551587414	/nfs/dbraw/zinc/58/74/14/551587414.db2.gz	CSKXSRRCLDAWIA-UWTATZPHSA-N	-2	0	578.789	3.261	50	0		KGAARL
COC(=O)c1cc(S(=O)c2cc(Br)c([O-])c(C(=O)OC)c2)cc(Br)c1[O-]	ZINC000000988744	551593121	/nfs/dbraw/zinc/59/31/21/551593121.db2.gz	JSWLNHUXAYTINW-UHFFFAOYSA-N	-2	0	508.140	3.363	50	0		KGAARL
Cc1cc(C)c(S(=O)(=O)Nc2cccc(C(=O)[O-])c2)cc1S(=O)(=O)Nc1cccc(C(=O)[O-])c1	ZINC000002030404	551736779	/nfs/dbraw/zinc/73/67/79/551736779.db2.gz	KULMGKUEPKJFPG-UHFFFAOYSA-N	-2	0	504.542	3.301	50	0		KGAARL
CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(C(=O)[O-])cc(C(=O)[O-])c4)cc3C2=O)cc1	ZINC000002154254	551779367	/nfs/dbraw/zinc/77/93/67/551779367.db2.gz	KRHAHSDHJPOYLG-UHFFFAOYSA-N	-2	0	502.435	3.313	50	0		KGAARL
COc1ccc(OC)c([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3cc(OC)ccc3OC)c(OC)cc2OC)c1	ZINC000002865659	552205204	/nfs/dbraw/zinc/20/52/04/552205204.db2.gz	KSECHRKNBYDBJG-UHFFFAOYSA-N	-2	0	568.626	3.340	50	0		KGAARL
O=C([N-]S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)[N-]C(=O)c3ccccc3)ccc1-2)c1ccccc1	ZINC000002997876	552252093	/nfs/dbraw/zinc/25/20/93/552252093.db2.gz	GFJNQWKAHKQNBW-UHFFFAOYSA-N	-2	0	546.582	3.135	50	0		KGAARL
O=C([O-])CNC(=O)c1ccc(Oc2c(F)c(F)c(Oc3ccc(C(=O)NCC(=O)[O-])cc3)c(F)c2F)cc1	ZINC000003015393	552260907	/nfs/dbraw/zinc/26/09/07/552260907.db2.gz	PCZSTWBTQGFVDJ-UHFFFAOYSA-N	-2	0	536.390	3.456	50	0		KGAARL
COc1cccc2sc([N-]S(=O)(=O)CS(=O)(=O)[N-]c3nc4c(cccc4OC)s3)nc21	ZINC000003118276	552290689	/nfs/dbraw/zinc/29/06/89/552290689.db2.gz	ZDKHYDSZDNDOCI-UHFFFAOYSA-N	-2	0	500.605	3.064	50	0		KGAARL
O=C(NCCCn1ccnc1)c1cc([N-]S(=O)(=O)c2cccs2)cc([N-]S(=O)(=O)c2cccs2)c1	ZINC000003217938	552308656	/nfs/dbraw/zinc/30/86/56/552308656.db2.gz	JTBHOLXTLQNFMP-UHFFFAOYSA-N	-2	0	551.697	3.428	50	0		KGAARL
C[C@H](OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3nnn([O-])c3c2)cc1)C(=O)Nc1ccc(F)c(F)c1F	ZINC000003379783	552377933	/nfs/dbraw/zinc/37/79/33/552377933.db2.gz	GGYPVCOXZVXYAM-NSHDSACASA-N	-2	0	535.460	3.071	50	0		KGAARL
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CCC(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(C)on4)cc3)cc2)no1	ZINC000003991849	552425202	/nfs/dbraw/zinc/42/52/02/552425202.db2.gz	XTKJRQDVXTWXKH-UHFFFAOYSA-N	-2	0	588.624	3.238	50	0		KGAARL
O=C([O-])c1cc(C(=O)[O-])cc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4cc(C(=O)[O-])cc(C(=O)[O-])c4)C5=O)cc3C2=O)c1	ZINC000004018651	552429761	/nfs/dbraw/zinc/42/97/61/552429761.db2.gz	UFBWRVQEPXTXIJ-UHFFFAOYSA-N	-4	0	648.492	3.312	50	0		KGAARL
O=C([O-])CCCCCN1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(CCCCCC(=O)[O-])C4=O)cc2C1=O	ZINC000004113408	552438667	/nfs/dbraw/zinc/43/86/67/552438667.db2.gz	QTUSONSYCNLQBQ-UHFFFAOYSA-N	-2	0	548.548	3.400	50	0		KGAARL
Cc1ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc2cc(-c3cc4ccc(C(=O)[O-])cc4[nH]3)ccc2N(CC(=O)[O-])CC(=O)[O-])c1	ZINC000004517680	552462312	/nfs/dbraw/zinc/46/23/12/552462312.db2.gz	AMHAQOBUZCQMHN-UHFFFAOYSA-N	-5	0	649.609	3.251	50	0	in-vitro	KGAARL
O=P1([O-])OCCOc2ccccc2OCCOP(=O)([O-])OCCOc2ccccc2OCCO1	ZINC000004552033	552466167	/nfs/dbraw/zinc/46/61/67/552466167.db2.gz	GPTRBFOMEQPFNJ-UHFFFAOYSA-N	-2	0	520.364	3.183	50	0		KGAARL
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2N2CCOCC2)c1OC	ZINC000006260500	552575553	/nfs/dbraw/zinc/57/55/53/552575553.db2.gz	GJXDSZXEUZOICP-ZZXKWVIFSA-N	-2	0	516.494	3.458	50	0		KGAARL
O=C(NC[C@@H]1CCCO1)c1cc([N-]S(=O)(=O)c2cccs2)cc([N-]S(=O)(=O)c2cccs2)c1	ZINC000008576288	553078344	/nfs/dbraw/zinc/07/83/44/553078344.db2.gz	UGYLAHLAVMTMAC-KRWDZBQOSA-N	-2	0	527.671	3.320	50	0		KGAARL
O=C(NC[C@H]1CCCO1)c1cc([N-]S(=O)(=O)c2cccs2)cc([N-]S(=O)(=O)c2cccs2)c1	ZINC000008576289	553078271	/nfs/dbraw/zinc/07/82/71/553078271.db2.gz	UGYLAHLAVMTMAC-QGZVFWFLSA-N	-2	0	527.671	3.320	50	0		KGAARL
O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000008576299	553078436	/nfs/dbraw/zinc/07/84/36/553078436.db2.gz	KVRRHSNVMRZDEX-UHFFFAOYSA-N	-2	0	527.559	3.470	50	0		KGAARL
Cc1ccc(S(=O)(=O)[N-]C(=O)NC[C@H](OC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1	ZINC000008636553	553105148	/nfs/dbraw/zinc/10/51/48/553105148.db2.gz	KFMIKONJZNWMLY-QFIPXVFZSA-N	-2	0	531.612	3.148	50	0		KGAARL
Cc1ccc(S(=O)(=O)[N-]C(=O)NC[C@@H](OC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1	ZINC000008636554	553105126	/nfs/dbraw/zinc/10/51/26/553105126.db2.gz	KFMIKONJZNWMLY-JOCHJYFZSA-N	-2	0	531.612	3.148	50	0		KGAARL
CCCSc1nc([O-])c(C(c2ccc(OC)c(O)c2)c2c([O-])nc(SCCC)n(C)c2=O)c(=O)n1C	ZINC000008691575	553117669	/nfs/dbraw/zinc/11/76/69/553117669.db2.gz	PMCYJSWBAQVQIL-UHFFFAOYSA-N	-2	0	534.660	3.184	50	0		KGAARL
CCOc1ccccc1N1C(=O)[N-]C(=O)C(=C(NCC2CCC(C(=O)[O-])CC2)Nc2ccccc2)C1=O	ZINC000008777861	553143109	/nfs/dbraw/zinc/14/31/09/553143109.db2.gz	SBTXPEDRFZLEOM-FCQUAONHSA-N	-2	0	506.559	3.472	50	0		KGAARL
CCOc1cc(/C=C2\NC(=O)[N-]C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1	ZINC000009311627	553239709	/nfs/dbraw/zinc/23/97/09/553239709.db2.gz	QMGFHDPGFAESDQ-NVNXTCNLSA-N	-2	0	508.268	3.147	50	0		KGAARL
Cn1c([O-])c(C(c2ccc(Cl)cc2Cl)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000009459285	553266733	/nfs/dbraw/zinc/26/67/33/553266733.db2.gz	WYZDJUQKSKAMSN-UHFFFAOYSA-N	-2	0	501.417	3.118	50	0		KGAARL
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nc4sc(C(=O)[O-])c(C)c4c(=O)[nH]3)cc2)no1	ZINC000009682943	553297409	/nfs/dbraw/zinc/29/74/09/553297409.db2.gz	PXXJMXXNBARWQZ-UHFFFAOYSA-N	-2	0	535.585	3.232	50	0		KGAARL
O=C([O-])c1cc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])c2)ccc1Cl	ZINC000012564326	553396253	/nfs/dbraw/zinc/39/62/53/553396253.db2.gz	ULIYLNOJFBCITN-UHFFFAOYSA-N	-2	0	510.933	3.338	50	0		KGAARL
COc1ccc(NS(=O)(=O)c2cc([N-]S(=O)(=O)c3ccc(C(=O)[O-])cc3OC)ccc2C)cc1	ZINC000012566279	553396972	/nfs/dbraw/zinc/39/69/72/553396972.db2.gz	RMJGTZDGAQSTHX-UHFFFAOYSA-N	-2	0	506.558	3.312	50	0		KGAARL
COc1ccc(NS(=O)(=O)c2cc([N-]S(=O)(=O)c3cc(C(=O)[O-])ccc3OC)ccc2C)cc1	ZINC000014074818	553499838	/nfs/dbraw/zinc/49/98/38/553499838.db2.gz	FBQWSAUJDUJXKC-UHFFFAOYSA-N	-2	0	506.558	3.312	50	0		KGAARL
CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000015910518	553540716	/nfs/dbraw/zinc/54/07/16/553540716.db2.gz	GMXPSLPSFIFNLH-UHFFFAOYSA-N	-2	0	513.395	3.239	50	0		KGAARL
O=C(COc1cc([O-])c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000016027834	553551368	/nfs/dbraw/zinc/55/13/68/553551368.db2.gz	UGSACCBMCOUBIJ-HXUWFJFHSA-N	-2	0	517.490	3.128	50	0	biogenic	KGAARL
O=c1nc2n(c([O-])c1[C@H](c1ccc(Br)cc1)c1c([O-])nc3n(c1=O)CCCS3)CCCS2	ZINC000017544542	553597342	/nfs/dbraw/zinc/59/73/42/553597342.db2.gz	MRCWYWRZBAWCHH-CYBMUJFWSA-N	-2	0	535.445	3.146	50	0		KGAARL
O=c1nc2n(c([O-])c1[C@@H](c1ccc(Br)cc1)c1c([O-])nc3n(c1=O)CCCS3)CCCS2	ZINC000017544545	553597428	/nfs/dbraw/zinc/59/74/28/553597428.db2.gz	MRCWYWRZBAWCHH-ZDUSSCGKSA-N	-2	0	535.445	3.146	50	0		KGAARL
COc1ccc([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3ccc(OC)cc3)c(OC)cc2OC)cc1	ZINC000020249505	553629192	/nfs/dbraw/zinc/62/91/92/553629192.db2.gz	TZOOMFZVUJOMGM-UHFFFAOYSA-N	-2	0	508.574	3.323	50	0		KGAARL
COc1ccccc1[N-]S(=O)(=O)c1cc(S(=O)(=O)[N-]c2ccccc2OC)c(OC)cc1OC	ZINC000020275059	553630550	/nfs/dbraw/zinc/63/05/50/553630550.db2.gz	SWZXAOYVFXVYME-UHFFFAOYSA-N	-2	0	508.574	3.323	50	0		KGAARL
CC(C)(C)OC(=O)N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-]	ZINC000026499778	553818531	/nfs/dbraw/zinc/81/85/31/553818531.db2.gz	CTUIJSMDTYBOLW-JTQLQIEISA-N	-2	0	533.100	3.122	50	0		KGAARL
CC(C)(C)OC(=O)N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-]	ZINC000026503091	553818580	/nfs/dbraw/zinc/81/85/80/553818580.db2.gz	CTUIJSMDTYBOLW-SNVBAGLBSA-N	-2	0	533.100	3.122	50	0		KGAARL
O=C([O-])CCCCCNS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCCCCCC(=O)[O-])ccc1-2	ZINC000029747778	553848667	/nfs/dbraw/zinc/84/86/67/553848667.db2.gz	FCTKXIUIRVNAAY-UHFFFAOYSA-N	-2	0	552.671	3.104	50	0		KGAARL
O=C(CSc1nnc(SCC(=O)Nc2cccc(C(=O)[O-])c2)s1)Nc1cccc(C(=O)[O-])c1	ZINC000030831883	553857132	/nfs/dbraw/zinc/85/71/32/553857132.db2.gz	PTNIWDHFTCWINP-UHFFFAOYSA-N	-2	0	504.571	3.396	50	0		KGAARL
COc1cc(OC(=O)c2cocc2C(=O)Oc2cc(OC)c(C(=O)[O-])c(OC)c2)cc(OC)c1C(=O)[O-]	ZINC000032109848	553863587	/nfs/dbraw/zinc/86/35/87/553863587.db2.gz	GDOVCACVAUCFKA-UHFFFAOYSA-N	-2	0	516.411	3.149	50	0		KGAARL
CCOc1cc(/C=C2/NC(=O)[N-]C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1	ZINC000033153858	553911342	/nfs/dbraw/zinc/91/13/42/553911342.db2.gz	QMGFHDPGFAESDQ-OVCLIPMQSA-N	-2	0	508.268	3.147	50	0		KGAARL
COc1cc(/C=C\C(=O)[O-])cc(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2N2CCOCC2)c1OC	ZINC000033489681	1059552680	/nfs/dbraw/zinc/55/26/80/1059552680.db2.gz	GJXDSZXEUZOICP-UTCJRWHESA-N	-2	0	516.494	3.458	50	0		KGAARL
O=C(Nc1ccc(S(=O)(=O)[O-])c2ccccc12)C(=O)Nc1ccc(S(=O)(=O)[O-])c2ccccc12	ZINC000039930712	554281318	/nfs/dbraw/zinc/28/13/18/554281318.db2.gz	AFKPXPOJIXAULU-UHFFFAOYSA-N	-2	0	500.510	3.064	50	0		KGAARL
COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)([O-])[O-])C(=O)C(C)(C)O4)n2)cc(OC)c1OC	ZINC000043131420	554297428	/nfs/dbraw/zinc/29/74/28/554297428.db2.gz	GKDRMWXFWHEQQT-UHFFFAOYSA-N	-2	0	580.466	3.095	50	0	world	KGAARL
CCCSc1nc([O-])c([C@H](c2ccc(OC)c(O)c2)c2c(=O)nc(SCCC)n(C)c2[O-])c(=O)n1C	ZINC000070460515	553594435	/nfs/dbraw/zinc/59/44/35/553594435.db2.gz	VMKMMZIHASFJAY-INIZCTEOSA-N	-2	0	534.660	3.184	50	0		KGAARL
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000070673264	553603387	/nfs/dbraw/zinc/60/33/87/553603387.db2.gz	UBTSXEPZDNSQIV-WJAFJZDGSA-N	-2	0	613.752	3.261	50	0		KGAARL
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000070673271	553603564	/nfs/dbraw/zinc/60/35/64/553603564.db2.gz	UBTSXEPZDNSQIV-YDYXRGQPSA-N	-2	0	613.752	3.261	50	0		KGAARL
COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)N32)cc1	ZINC000070705876	553626690	/nfs/dbraw/zinc/62/66/90/553626690.db2.gz	QVFXLCOUPPJSPT-WFIHMLKPSA-N	-2	0	582.569	3.317	50	0	biogenic	KGAARL
COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)N32)cc1	ZINC000070705879	553626687	/nfs/dbraw/zinc/62/66/87/553626687.db2.gz	QVFXLCOUPPJSPT-DPPGTGKWSA-N	-2	0	582.569	3.317	50	0	biogenic	KGAARL
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)Nc3ccc(S(=O)(=O)[N-]c4nccc(C)n4)cc3)cc2)n1	ZINC000095555031	553704285	/nfs/dbraw/zinc/70/42/85/553704285.db2.gz	RSINKZJTTORDAJ-UHFFFAOYSA-N	-2	0	554.614	3.129	50	0	in-vitro	KGAARL
COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CCCCC(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(OC)nc(OC)n4)cc3)cc2)nc(OC)n1	ZINC000097940259	553764048	/nfs/dbraw/zinc/76/40/48/553764048.db2.gz	YZQGKETZFZMMIW-UHFFFAOYSA-N	-2	0	730.782	3.040	50	0		KGAARL
COc1ccc([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3ccc(OC)cc3OC)c(OC)cc2OC)c(OC)c1	ZINC000097948419	553793656	/nfs/dbraw/zinc/79/36/56/553793656.db2.gz	GBNDACYIQSRBKF-UHFFFAOYSA-N	-2	0	568.626	3.340	50	0		KGAARL
O=C1N=C(c2ccccn2)N=C([O-])C1C(c1ccc(OC(F)F)cc1)C1C(=O)N=C(c2ccccn2)N=C1[O-]	ZINC000097971438	553962635	/nfs/dbraw/zinc/96/26/35/553962635.db2.gz	QLJAHIDLGRBRSK-UHFFFAOYSA-N	-2	0	532.463	3.170	50	0		KGAARL
COc1ccccc1[N-]S(=O)(=O)c1cccc([N-]S(=O)(=O)c2cc(/C=C/C(=O)[O-])cc(OC)c2OC)c1	ZINC000097980946	553991302	/nfs/dbraw/zinc/99/13/02/553991302.db2.gz	VFLCUNBANMRQST-VAWYXSNFSA-N	-3	0	548.595	3.412	50	0		KGAARL
O=C([O-])CC[C@H](NC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1)C(=O)[O-]	ZINC000097984633	1059542674	/nfs/dbraw/zinc/54/26/74/1059542674.db2.gz	RKAQIVUVPZFBHG-VNLJKWRZSA-N	-2	0	539.548	3.139	50	0		KGAARL
O=C([O-])CC[C@@H](NC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1)C(=O)[O-]	ZINC000097984634	1059542725	/nfs/dbraw/zinc/54/27/25/1059542725.db2.gz	RKAQIVUVPZFBHG-KDYMBEQYSA-N	-2	0	539.548	3.139	50	0		KGAARL
O=C([O-])C[C@@H](NS(=O)(=O)c1cc(S(=O)(=O)N[C@@H](CC(=O)[O-])c2ccccc2)c2c3c(cccc31)C(=O)N2)c1ccccc1	ZINC000097985273	554022167	/nfs/dbraw/zinc/02/21/67/554022167.db2.gz	NRAXCCYXGIVKJI-YADHBBJMSA-N	-2	0	623.665	3.394	50	0		KGAARL
O=C([O-])C[C@H](NS(=O)(=O)c1cc(S(=O)(=O)N[C@@H](CC(=O)[O-])c2ccccc2)c2cccc3c2c1NC3=O)c1ccccc1	ZINC000097985274	554022117	/nfs/dbraw/zinc/02/21/17/554022117.db2.gz	NRAXCCYXGIVKJI-VXKWHMMOSA-N	-2	0	623.665	3.394	50	0		KGAARL
O=C([O-])C[C@@H](NS(=O)(=O)c1cc(S(=O)(=O)N[C@H](CC(=O)[O-])c2ccccc2)c2cccc3c2c1NC3=O)c1ccccc1	ZINC000097985275	554022135	/nfs/dbraw/zinc/02/21/35/554022135.db2.gz	NRAXCCYXGIVKJI-FGZHOGPDSA-N	-2	0	623.665	3.394	50	0		KGAARL
O=C([O-])C[C@@H](NS(=O)(=O)c1cc(S(=O)(=O)N[C@@H](CC(=O)[O-])c2ccccc2)c2cccc3c2c1NC3=O)c1ccccc1	ZINC000097985276	554022152	/nfs/dbraw/zinc/02/21/52/554022152.db2.gz	NRAXCCYXGIVKJI-FCHUYYIVSA-N	-2	0	623.665	3.394	50	0		KGAARL
Cc1cc(C)cc(-n2c([O-])c(C(c3ccncc3)[C@@H]3C(=O)N=C([O-])N(c4cc(C)cc(C)c4)C3=O)c(=O)[nH]c2=O)c1	ZINC000100314764	554302440	/nfs/dbraw/zinc/30/24/40/554302440.db2.gz	DZTIBBALVUACPR-DNQXCXABSA-N	-2	0	553.575	3.197	50	0		KGAARL
Cc1cc(C)cc(-n2c([O-])c(C(c3ccncc3)[C@H]3C(=O)N=C([O-])N(c4cc(C)cc(C)c4)C3=O)c(=O)[nH]c2=O)c1	ZINC000100314771	554302458	/nfs/dbraw/zinc/30/24/58/554302458.db2.gz	DZTIBBALVUACPR-ZEQRLZLVSA-N	-2	0	553.575	3.197	50	0		KGAARL
O=C([O-])CCc1cc2c(cc1O)Oc1cc(O)c(CCC(=O)[O-])cc1C21OC(=O)c2cc(C(=O)[O-])ccc21	ZINC000100543942	554413401	/nfs/dbraw/zinc/41/34/01/554413401.db2.gz	DPEZGLOXYHZHIE-UHFFFAOYSA-N	-3	0	520.446	3.398	50	0		KGAARL
CCCSc1nc([O-])c([C@@H](c2ccc(OC)c(O)c2)c2c(=O)nc(SCCC)n(C)c2[O-])c(=O)n1C	ZINC000101082054	554579136	/nfs/dbraw/zinc/57/91/36/554579136.db2.gz	VMKMMZIHASFJAY-MRXNPFEDSA-N	-2	0	534.660	3.184	50	0		KGAARL
O=c1nc2n(c([O-])c1[C@@H](c1cccc(Br)c1)c1c([O-])nc3n(c1=O)CCCS3)CCCS2	ZINC000101100076	554586825	/nfs/dbraw/zinc/58/68/25/554586825.db2.gz	MYWWNEMKSXOVBJ-ZDUSSCGKSA-N	-2	0	535.445	3.146	50	0		KGAARL
O=c1nc2n(c([O-])c1[C@H](c1cccc(Br)c1)c1c([O-])nc3n(c1=O)CCCS3)CCCS2	ZINC000101100078	554586854	/nfs/dbraw/zinc/58/68/54/554586854.db2.gz	MYWWNEMKSXOVBJ-CYBMUJFWSA-N	-2	0	535.445	3.146	50	0		KGAARL
CC(C)(C)OC(=O)CN(CC[C@](C)(NC(=O)OC(C)(C)C)C(=O)[O-])CC[C@](C)(NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000101781277	554838197	/nfs/dbraw/zinc/83/81/97/554838197.db2.gz	AWLJFTJNUPJKTQ-UIOOFZCWSA-N	-2	0	561.673	3.146	50	0		KGAARL
CC(C)(C)OC(=O)CN(CC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)[O-])CC[C@](C)(NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000101781280	554838244	/nfs/dbraw/zinc/83/82/44/554838244.db2.gz	AWLJFTJNUPJKTQ-WMPKNSHKSA-N	-2	0	561.673	3.146	50	0		KGAARL
CC(C)(C)OC(=O)CN(CC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)[O-])CC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000101781284	554838202	/nfs/dbraw/zinc/83/82/02/554838202.db2.gz	AWLJFTJNUPJKTQ-CLJLJLNGSA-N	-2	0	561.673	3.146	50	0		KGAARL
CC(C)NC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccccc4Cl)ccc3n2)CC1	ZINC000101910109	554849399	/nfs/dbraw/zinc/84/93/99/554849399.db2.gz	UUZSCLCIATZDFY-UHFFFAOYSA-N	-2	0	546.049	3.034	50	0		KGAARL
CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccccc4Cl)ccc3n2)CC1	ZINC000102314649	554911072	/nfs/dbraw/zinc/91/10/72/554911072.db2.gz	XYIKRBWMMGJNSC-UHFFFAOYSA-N	-2	0	546.049	3.035	50	0		KGAARL
O=C([O-])c1cc(N2CCN(c3ncccn3)CC2)nc2ccc([N-]S(=O)(=O)c3cc(F)ccc3F)cc21	ZINC000102314716	554911044	/nfs/dbraw/zinc/91/10/44/554911044.db2.gz	BXHZOIVGHKWKER-UHFFFAOYSA-N	-2	0	526.525	3.129	50	0		KGAARL
O=c1nc2n(c([O-])c1[C@@H](c1ccc(OCc3ccccc3)cc1)c1c([O-])nc3n(c1=O)CCS3)CCS2	ZINC000102503993	554943980	/nfs/dbraw/zinc/94/39/80/554943980.db2.gz	XLICQKQNUSRDHZ-SFHVURJKSA-N	-2	0	534.619	3.182	50	0		KGAARL
O=c1nc2n(c([O-])c1[C@H](c1ccc(OCc3ccccc3)cc1)c1c([O-])nc3n(c1=O)CCS3)CCS2	ZINC000102503997	554944002	/nfs/dbraw/zinc/94/40/02/554944002.db2.gz	XLICQKQNUSRDHZ-GOSISDBHSA-N	-2	0	534.619	3.182	50	0		KGAARL
O=C(NCCCN1CCCC1=O)c1cc([N-]S(=O)(=O)c2cccs2)cc([N-]S(=O)(=O)c2cccs2)c1	ZINC000102935303	555162785	/nfs/dbraw/zinc/16/27/85/555162785.db2.gz	UVUVXAYSMYKZGN-UHFFFAOYSA-N	-2	0	568.724	3.154	50	0		KGAARL
O=C([O-])CC[C@H](NC(=O)/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1)C(=O)[O-]	ZINC000102941903	555170408	/nfs/dbraw/zinc/17/04/08/555170408.db2.gz	RKAQIVUVPZFBHG-JECJHWOISA-N	-2	0	539.548	3.139	50	0		KGAARL
O=C([O-])CC[C@@H](NC(=O)/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1)C(=O)[O-]	ZINC000102941906	555170336	/nfs/dbraw/zinc/17/03/36/555170336.db2.gz	RKAQIVUVPZFBHG-DIVQNALZSA-N	-2	0	539.548	3.139	50	0		KGAARL
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c(Cl)cc1Cl	ZINC000102972868	555182890	/nfs/dbraw/zinc/18/28/90/555182890.db2.gz	OSFDAZJEWFVAFP-UHFFFAOYSA-N	-2	0	529.807	3.167	50	0		KGAARL
COc1ccccc1[N-]S(=O)(=O)c1cccc([N-]S(=O)(=O)c2cc(/C=C\C(=O)[O-])cc(OC)c2OC)c1	ZINC000102973012	1059129114	/nfs/dbraw/zinc/12/91/14/1059129114.db2.gz	VFLCUNBANMRQST-QXMHVHEDSA-N	-3	0	548.595	3.412	50	0		KGAARL
C[C@@H](OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3nnn([O-])c3c2)cc1)C(=O)Nc1ccc(F)c(F)c1F	ZINC000102975058	555184713	/nfs/dbraw/zinc/18/47/13/555184713.db2.gz	GGYPVCOXZVXYAM-LLVKDONJSA-N	-2	0	535.460	3.071	50	0		KGAARL
COc1cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)ccc2OC)cc(OC)c1	ZINC000103002271	555201980	/nfs/dbraw/zinc/20/19/80/555201980.db2.gz	DQBIXTZDEFCWST-UHFFFAOYSA-N	-2	0	599.647	3.356	50	0		KGAARL
O=C([O-])c1ccc(OC(=O)c2c(C(=O)[O-])cccc2[N+](=O)[O-])cc1OC(=O)c1c(C(=O)[O-])cccc1[N+](=O)[O-]	ZINC000135743542	571448919	/nfs/dbraw/zinc/44/89/19/571448919.db2.gz	NMXAJAMDSAIONR-UHFFFAOYSA-N	-3	0	540.349	3.036	50	0		KGAARL
O=C([O-])CCc1cc2c(cc1O)Oc1cc(O)c(CCC(=O)[O-])cc1C21OC(=O)c2ccc(C(=O)[O-])cc21	ZINC000149672419	571456989	/nfs/dbraw/zinc/45/69/89/571456989.db2.gz	RRSDCYBKDUBHBD-UHFFFAOYSA-N	-3	0	520.446	3.398	50	0	in-vitro	KGAARL
O=C([O-])c1cc(Cc2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)c(C(=O)[O-])c2)ccc1NC(=O)CN1C(=O)c2ccccc2C1=O	ZINC000150473114	1060025340	/nfs/dbraw/zinc/02/53/40/1060025340.db2.gz	NTEJPFSTTVARFQ-UHFFFAOYSA-N	-2	0	660.595	3.143	50	0		KGAARL
O=C(N/N=C/c1cc(Cl)cc(Cl)c1[O-])c1nonc1NCNc1nonc1C(=O)N/N=C/c1cc(Cl)cc(Cl)c1[O-]	ZINC000150493928	1060025219	/nfs/dbraw/zinc/02/52/19/1060025219.db2.gz	BJXYSBBZWNJNJT-LGTBIVEVSA-N	-2	0	644.219	3.487	50	0		KGAARL
Cc1nn(-c2ccccc2)c(C(=O)C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C(=O)c4c(C)[n-]n(-c5ccccc5)c4=O)cc3)cc2)c1[O-]	ZINC000150625616	571523667	/nfs/dbraw/zinc/52/36/67/571523667.db2.gz	RIJNIPFPHJMTAS-KYJUHHDHSA-N	-2	0	704.721	3.407	50	0		KGAARL
Cc1nn(-c2ccccc2)c(C(=O)C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C(=O)c4c(C)[n-]n(-c5ccccc5)c4=O)cc3)cc2)c1[O-]	ZINC000150625620	571523718	/nfs/dbraw/zinc/52/37/18/571523718.db2.gz	RIJNIPFPHJMTAS-IHLOFXLRSA-N	-2	0	704.721	3.407	50	0		KGAARL
Cc1nn(-c2ccccc2)c(C(=O)C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C(=O)c4c(C)[n-]n(-c5ccccc5)c4=O)cc3)cc2)c1[O-]	ZINC000150625624	571523675	/nfs/dbraw/zinc/52/36/75/571523675.db2.gz	RIJNIPFPHJMTAS-XZWHSSHBSA-N	-2	0	704.721	3.407	50	0		KGAARL
Cc1nn(-c2ccccc2)c(C(=O)C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C(=O)c4c(C)[n-]n(-c5ccccc5)c4=O)cc3)cc2)c1[O-]	ZINC000150625627	571523641	/nfs/dbraw/zinc/52/36/41/571523641.db2.gz	RIJNIPFPHJMTAS-LOYHVIPDSA-N	-2	0	704.721	3.407	50	0		KGAARL
O=S(=O)([O-])c1ccc(-c2cnn(-c3ccc(/C=C\c4ccc(-n5ncc(-c6ccc(S(=O)(=O)[O-])cc6)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)n2)cc1	ZINC000195760490	1059533041	/nfs/dbraw/zinc/53/30/41/1059533041.db2.gz	AAWPIVRLSWKPJI-UPHRSURJSA-N	-4	0	786.804	3.339	50	0		KGAARL
O=S(=O)([O-])c1ccc(-c2cnn(-c3ccc(/C=C/c4ccc(-n5ncc(-c6ccc(S(=O)(=O)[O-])cc6)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)n2)cc1	ZINC000195760491	1059533278	/nfs/dbraw/zinc/53/32/78/1059533278.db2.gz	AAWPIVRLSWKPJI-OWOJBTEDSA-N	-4	0	786.804	3.339	50	0		KGAARL
C[C@H](C(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O)N1C(=O)[C@@H]2CCCC[C@H]2C1=O	ZINC000245237547	572210983	/nfs/dbraw/zinc/21/09/83/572210983.db2.gz	MTVRNILPOZADTJ-FSPWUOQZSA-N	-2	0	505.980	3.349	50	0		KGAARL
Nc1[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000254757189	1060015035	/nfs/dbraw/zinc/01/50/35/1060015035.db2.gz	DGNZOLSSXQZRDY-UHFFFAOYSA-N	-2	0	539.792	3.325	50	0		KGAARL
O=C([O-])c1cccc(C(=O)N2CCC([C@@H]3c4nccn4CCCN3C(=O)c3cccc(C(=O)[O-])c3)CC2)c1	ZINC000257191087	1059082839	/nfs/dbraw/zinc/08/28/39/1059082839.db2.gz	OWVFCQSVDUDSFJ-HSZRJFAPSA-N	-2	0	516.554	3.419	50	0		KGAARL
O=C([O-])c1cccc(C(=O)N2CCC([C@H]3c4nccn4CCCN3C(=O)c3cccc(C(=O)[O-])c3)CC2)c1	ZINC000257191088	1059082617	/nfs/dbraw/zinc/08/26/17/1059082617.db2.gz	OWVFCQSVDUDSFJ-QHCPKHFHSA-N	-2	0	516.554	3.419	50	0		KGAARL
COc1cc(C(c2c([O-])nc3n(c2=O)CCS3)c2c([O-])nc3n(c2=O)CCS3)ccc1OCc1ccccc1	ZINC000524732930	1059015726	/nfs/dbraw/zinc/01/57/26/1059015726.db2.gz	BZRRUWKMOXXSCM-UHFFFAOYSA-N	-2	0	564.645	3.190	50	0		KGAARL
O=C([O-])c1cccc(C(=O)N2CCC([C@@H]3c4nc[nH]c4CCN3C(=O)c3cccc(C(=O)[O-])c3)CC2)c1	ZINC000675011779	1059085023	/nfs/dbraw/zinc/08/50/23/1059085023.db2.gz	CCLXLAUHIQRNJS-HSZRJFAPSA-N	-2	0	502.527	3.098	50	0		KGAARL
O=C([O-])c1cccc(C(=O)N2CCC([C@H]3c4nc[nH]c4CCN3C(=O)c3cccc(C(=O)[O-])c3)CC2)c1	ZINC000675011780	1059085489	/nfs/dbraw/zinc/08/54/89/1059085489.db2.gz	CCLXLAUHIQRNJS-QHCPKHFHSA-N	-2	0	502.527	3.098	50	0		KGAARL
O=C([O-])c1cccc(CNC(=O)c2cn3c(n2)[C@H](c2ccccc2)N(C(=O)c2cccc(C(=O)[O-])c2)CC3)c1	ZINC000675013727	1059085421	/nfs/dbraw/zinc/08/54/21/1059085421.db2.gz	BPTNHAVVPTUTAE-DEOSSOPVSA-N	-2	0	524.533	3.455	50	0		KGAARL
O=C([O-])c1cccc(CNC(=O)c2cn3c(n2)[C@@H](c2ccccc2)N(C(=O)c2cccc(C(=O)[O-])c2)CC3)c1	ZINC000675013738	1059085571	/nfs/dbraw/zinc/08/55/71/1059085571.db2.gz	BPTNHAVVPTUTAE-XMMPIXPASA-N	-2	0	524.533	3.455	50	0		KGAARL
Cc1ncc(C(=O)NCc2cccc(C(=O)[O-])c2)c(C2CCN(C(=O)c3cccc(C(=O)[O-])c3)CC2)n1	ZINC000675015134	1059085370	/nfs/dbraw/zinc/08/53/70/1059085370.db2.gz	SCCUJZRFOGFFJS-UHFFFAOYSA-N	-2	0	502.527	3.131	50	0		KGAARL
Cc1ncc(C(=O)NCCc2cccc(C(=O)[O-])c2)c(C2CCN(C(=O)c3cccc(C(=O)[O-])c3)CC2)n1	ZINC000675017848	1059085443	/nfs/dbraw/zinc/08/54/43/1059085443.db2.gz	PQOROBWCGKQKRM-UHFFFAOYSA-N	-2	0	516.554	3.174	50	0		KGAARL