smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3)cc2C(=O)[O-])CC1	ZINC000032961601	520961782	/nfs/dbraw/zinc/96/17/82/520961782.db2.gz	ROOSPRXQNAXELZ-UHFFFAOYSA-N	-2	3	433.486	2.464	50	0		IEAAHL
O=c1[n-]c(=S)[nH]c([O-])c1[C@H](O)c1cc(Br)ccc1OCc1ccccc1	ZINC000000687984	557135584	/nfs/dbraw/zinc/13/55/84/557135584.db2.gz	ARDPYYLRZPLEGK-OAHLLOKOSA-N	-2	3	435.299	2.209	50	0		IEAAHL
COC(=O)c1[n-]n(-c2ccccc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000100943167	557203171	/nfs/dbraw/zinc/20/31/71/557203171.db2.gz	YFSJRTTWSAIOHL-GDBMZVCRSA-N	-2	3	428.242	2.356	50	0		IEAAHL
CCC(=O)N1N=C(c2c(=O)[n-]c(=S)n(C)c2[O-])C[C@@H]1c1ccc(OC)c(OC)c1OC	ZINC000015834893	568843328	/nfs/dbraw/zinc/84/33/28/568843328.db2.gz	CJPLZRIRJGPTPG-GFCCVEGCSA-N	-2	3	448.501	2.262	50	0		IEAAHL
CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c(OC)c1	ZINC000170591074	569140934	/nfs/dbraw/zinc/14/09/34/569140934.db2.gz	ZFUBLCOPNYRLPH-UHFFFAOYSA-N	-3	3	428.488	2.346	50	0		IEAAHL
COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc(C(=O)[O-])n(C)n3)cc2)cc1	ZINC000002761813	569420656	/nfs/dbraw/zinc/42/06/56/569420656.db2.gz	HTYGCLANCSBDDT-UHFFFAOYSA-N	-2	3	430.442	2.180	50	0		IEAAHL
CSCC[C@@H](NC(=O)COc1ccc(C(=O)COc2ccccc2)c([O-])c1)C(=O)[O-]	ZINC000008917795	569486121	/nfs/dbraw/zinc/48/61/21/569486121.db2.gz	QVUZLWZQJHSUOY-QGZVFWFLSA-N	-2	3	433.482	2.355	50	0	biogenic	IEAAHL
COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c([O-])nc([O-])n(-c2ccccc2OC)c1=O	ZINC000009014040	569496634	/nfs/dbraw/zinc/49/66/34/569496634.db2.gz	JKQFUBAPTJKCEZ-HXUWFJFHSA-N	-2	3	434.452	2.377	50	0	biogenic	IEAAHL
CCc1ccccc1[N-]S(=O)(=O)c1ccc2[n-]cc(C(=O)NCCOC)c(=O)c2c1	ZINC000009680044	569559988	/nfs/dbraw/zinc/55/99/88/569559988.db2.gz	WGYXIYNZFLVFNB-UHFFFAOYSA-N	-2	3	429.498	2.268	50	0		IEAAHL
CCc1ccccc1[N-]S(=O)(=O)c1ccc2ncc(C(=O)NCCOC)c([O-])c2c1	ZINC000009680044	569559989	/nfs/dbraw/zinc/55/99/89/569559989.db2.gz	WGYXIYNZFLVFNB-UHFFFAOYSA-N	-2	3	429.498	2.268	50	0		IEAAHL
COCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(SC)c3)cc2c1=O	ZINC000009680175	569560017	/nfs/dbraw/zinc/56/00/17/569560017.db2.gz	JACKGUVVGITKOV-UHFFFAOYSA-N	-2	3	447.538	2.427	50	0		IEAAHL
COCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(SC)c3)cc2c1[O-]	ZINC000009680175	569560018	/nfs/dbraw/zinc/56/00/18/569560018.db2.gz	JACKGUVVGITKOV-UHFFFAOYSA-N	-2	3	447.538	2.427	50	0		IEAAHL
Cn1c(N)c(C(c2ccc(Cl)cc2)c2c(N)n(C)c(=S)[n-]c2=O)c(=O)[n-]c1=S	ZINC000020607387	527074327	/nfs/dbraw/zinc/07/43/27/527074327.db2.gz	NZJWVTCFTKJSGU-UHFFFAOYSA-N	-2	3	436.950	2.197	50	0		IEAAHL
CC[N-]S(=O)(=O)c1cc(F)ccc1[N-]S(=O)(=O)c1c(C)nn(C(C)(C)C)c1C	ZINC000097162347	556993828	/nfs/dbraw/zinc/99/38/28/556993828.db2.gz	SIZUUEMVJXAWKL-UHFFFAOYSA-N	-2	3	432.543	2.493	50	0		IEAAHL
O=C(Cc1sc(N2CCCC2)nc1[O-])Nc1ccc(C(=O)Nc2ncccc2[O-])cc1	ZINC000023078824	556996159	/nfs/dbraw/zinc/99/61/59/556996159.db2.gz	LASHELATHBELHB-MRXNPFEDSA-N	-2	3	439.497	2.462	50	0		IEAAHL
CCCCCc1c([O-])nc(SCC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)[n-]c1=O	ZINC000017250000	557042481	/nfs/dbraw/zinc/04/24/81/557042481.db2.gz	ZCWPVYQMEIXSKN-CABCVRRESA-N	-2	3	444.557	2.108	50	0		IEAAHL
O=C1[N-][C@@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1Cc1cccnc1	ZINC000006303533	562946709	/nfs/dbraw/zinc/94/67/09/562946709.db2.gz	OCZCQNVKXVTVFC-HNNXBMFYSA-N	-2	3	448.810	2.024	50	0		IEAAHL
O=C([O-])CCn1cc([C@@H](C(=O)[O-])N2CCCN(c3ncccn3)CC2)c2ccc(F)cc21	ZINC000036367335	569087470	/nfs/dbraw/zinc/08/74/70/569087470.db2.gz	BRSMVDUDBLLSLU-FQEVSTJZSA-N	-2	3	441.463	2.383	50	0		IEAAHL
O=C([O-])c1cccc(S(=O)(=O)[N-]c2cc3c(cc2Br)NC(=O)CO3)c1	ZINC000095409485	569365195	/nfs/dbraw/zinc/36/51/95/569365195.db2.gz	FCUBOWHUZUFBAM-UHFFFAOYSA-N	-2	3	427.232	2.279	50	0		IEAAHL
CC[C@@]1(C)NC(=O)N([N-]C(=O)c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)C1=O	ZINC000009467487	569538453	/nfs/dbraw/zinc/53/84/53/569538453.db2.gz	OUGYKMZMBWWKPD-HXUWFJFHSA-N	-2	3	430.486	2.161	50	0		IEAAHL
O=C([O-])CCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCC(=O)[O-])c(O)c2)cc1[O-]	ZINC000002934761	555864533	/nfs/dbraw/zinc/86/45/33/555864533.db2.gz	GBSPAAIKAICREH-UHFFFAOYSA-N	-3	3	430.413	2.295	50	0		IEAAHL
Cc1ccc(NC(=O)c2cc(=O)[n-]c(=O)[nH]2)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1	ZINC000014241731	556402389	/nfs/dbraw/zinc/40/23/89/556402389.db2.gz	QHKKPAWMAVUAKB-UHFFFAOYSA-N	-2	3	434.861	2.078	50	0		IEAAHL
Cn1cnc(S(=O)(=O)[N-]c2cc(S(=O)(=O)[N-]C(C)(C)C)c(F)cc2F)c1Cl	ZINC000072301059	556524205	/nfs/dbraw/zinc/52/42/05/556524205.db2.gz	WTDFXEBAXAVWLC-UHFFFAOYSA-N	-2	3	442.897	2.229	50	0		IEAAHL
COC(=O)c1[n-]n(-c2ccccc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000100943173	557203159	/nfs/dbraw/zinc/20/31/59/557203159.db2.gz	YFSJRTTWSAIOHL-ZBFHGGJFSA-N	-2	3	428.242	2.356	50	0		IEAAHL
O=S(=O)([N-]c1ccc(Br)c([O-])c1)c1cccc(S(=O)(=O)NC2CC2)c1	ZINC000225697738	557765960	/nfs/dbraw/zinc/76/59/60/557765960.db2.gz	PDLRDPVDKICDOO-UHFFFAOYSA-N	-2	3	447.332	2.396	50	0		IEAAHL
CCOc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCOC)c(=O)c3c2)cc1	ZINC000008584637	562950022	/nfs/dbraw/zinc/95/00/22/562950022.db2.gz	HSCSKNFTHBJHSV-UHFFFAOYSA-N	-2	3	445.497	2.104	50	0		IEAAHL
CCOc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCOC)c([O-])c3c2)cc1	ZINC000008584637	562950023	/nfs/dbraw/zinc/95/00/23/562950023.db2.gz	HSCSKNFTHBJHSV-UHFFFAOYSA-N	-2	3	445.497	2.104	50	0		IEAAHL
CCN1CCN(c2ccc([N-]S(=O)(=O)c3cc(OC)ccc3OC)cc2C(=O)[O-])CC1	ZINC000064580581	568934392	/nfs/dbraw/zinc/93/43/92/568934392.db2.gz	XKQMAXQRIRIHPA-UHFFFAOYSA-N	-2	3	449.529	2.345	50	0		IEAAHL
CCN(CCN(C)C)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(C)=O)cc1	ZINC000064843941	568971744	/nfs/dbraw/zinc/97/17/44/568971744.db2.gz	KXJPULORIDKBEN-UHFFFAOYSA-N	-2	3	434.518	2.171	50	0		IEAAHL
Cc1c(Br)cc(C(=O)[O-])cc1S(=O)(=O)[N-][N-]C(=O)c1ccccc1F	ZINC000084028334	557137502	/nfs/dbraw/zinc/13/75/02/557137502.db2.gz	QKSLOMXEBRMHHF-UHFFFAOYSA-N	-3	3	431.239	2.218	50	0		IEAAHL
O=C1[N-][C@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1Cc1ccco1	ZINC000003626783	568751909	/nfs/dbraw/zinc/75/19/09/568751909.db2.gz	MAVKLWBXIVDCOG-CQSZACIVSA-N	-2	3	437.783	2.222	50	0		IEAAHL
CCC(=O)N1N=C(c2c(=O)[n-]c(=S)n(C)c2[O-])C[C@H]1c1ccc(OC)c(OC)c1OC	ZINC000015834896	568843391	/nfs/dbraw/zinc/84/33/91/568843391.db2.gz	CJPLZRIRJGPTPG-LBPRGKRZSA-N	-2	3	448.501	2.262	50	0		IEAAHL
CC(=O)Nc1ccc(C)cc1S(=O)(=O)[N-]c1ccc(N2CCN(C)CC2)cc1C(=O)[O-]	ZINC000064461980	568929724	/nfs/dbraw/zinc/92/97/24/568929724.db2.gz	AAJPOTHVJUALDG-UHFFFAOYSA-N	-2	3	446.529	2.204	50	0		IEAAHL
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(CCc3ccncc3)CC2)c2ccc(F)cc21	ZINC000036352989	569083910	/nfs/dbraw/zinc/08/39/10/569083910.db2.gz	SNEKWIFLXZASHP-JOCHJYFZSA-N	-2	3	440.475	2.246	50	0		IEAAHL
COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c([O-])nc([O-])n(-c2ccc(C(=O)[O-])cc2)c1=O	ZINC000009331433	569523032	/nfs/dbraw/zinc/52/30/32/569523032.db2.gz	GISWXJGBESOJCZ-LJQANCHMSA-N	-3	3	448.435	2.067	50	0	biogenic	IEAAHL
COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(O)nc([O-])n(-c2ccc(C(=O)[O-])cc2)c1=O	ZINC000009331433	569523033	/nfs/dbraw/zinc/52/30/33/569523033.db2.gz	GISWXJGBESOJCZ-LJQANCHMSA-N	-2	3	448.435	2.067	50	0	biogenic	IEAAHL
C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)Nc3cc(C(=O)[O-])ccc3[O-])c(Cl)c2)C1=O	ZINC000041195115	524749456	/nfs/dbraw/zinc/74/94/56/524749456.db2.gz	YMUNKADWQIFUCO-VIFPVBQESA-N	-2	3	438.845	2.309	50	0		IEAAHL
O=c1[n-]c(=S)[nH]c([O-])c1[C@@H](O)c1cc(Br)ccc1OCc1ccccc1	ZINC000000687983	557135629	/nfs/dbraw/zinc/13/56/29/557135629.db2.gz	ARDPYYLRZPLEGK-HNNXBMFYSA-N	-2	3	435.299	2.209	50	0		IEAAHL
COC(=O)c1[n-]n(-c2ccccc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000100943178	557203129	/nfs/dbraw/zinc/20/31/29/557203129.db2.gz	YFSJRTTWSAIOHL-HOCLYGCPSA-N	-2	3	428.242	2.356	50	0		IEAAHL
CCC(=O)N1N=C(c2c(=O)[n-]c(=S)n(C)c2[O-])C[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000101495076	557289071	/nfs/dbraw/zinc/28/90/71/557289071.db2.gz	OOJMQISROHXJEP-LBPRGKRZSA-N	-2	3	448.501	2.262	50	0		IEAAHL
CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2nc(SC(C)C)n[nH]2)cc1F	ZINC000095448003	569367504	/nfs/dbraw/zinc/36/75/04/569367504.db2.gz	GHTDBBZLDILXBY-UHFFFAOYSA-N	-2	3	437.544	2.397	50	0		IEAAHL
CSCC[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NCc1ccc(C(=O)[O-])cc1	ZINC000008718248	569471274	/nfs/dbraw/zinc/47/12/74/569471274.db2.gz	GCCISGKYBFVSHL-INIZCTEOSA-N	-2	3	440.518	2.240	50	0		IEAAHL
COCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cc(C)cc(C)c3)cc2c1=O	ZINC000009680144	569560062	/nfs/dbraw/zinc/56/00/62/569560062.db2.gz	XSUAUWRNQKLNNF-UHFFFAOYSA-N	-2	3	429.498	2.322	50	0		IEAAHL
COCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cc(C)cc(C)c3)cc2c1[O-]	ZINC000009680144	569560063	/nfs/dbraw/zinc/56/00/63/569560063.db2.gz	XSUAUWRNQKLNNF-UHFFFAOYSA-N	-2	3	429.498	2.322	50	0		IEAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1	ZINC000002737358	556132195	/nfs/dbraw/zinc/13/21/95/556132195.db2.gz	FTEFCZKEZJGLQJ-UHFFFAOYSA-N	-2	3	434.499	2.395	50	0		IEAAHL
CN1N=C(C(=O)Nc2cc(S(=O)(=O)[N-]c3cccc(Cl)c3)ccc2[O-])CCC1=O	ZINC000024754187	557162972	/nfs/dbraw/zinc/16/29/72/557162972.db2.gz	VAVUCCDVXMTRRE-UHFFFAOYSA-N	-2	3	436.877	2.393	50	0		IEAAHL
CCC(=O)N1N=C(c2c(=O)[n-]c(=S)n(C)c2[O-])C[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000101495079	557289051	/nfs/dbraw/zinc/28/90/51/557289051.db2.gz	OOJMQISROHXJEP-GFCCVEGCSA-N	-2	3	448.501	2.262	50	0		IEAAHL
O=C1[N-][C@@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1Cc1ccco1	ZINC000003626785	568751977	/nfs/dbraw/zinc/75/19/77/568751977.db2.gz	MAVKLWBXIVDCOG-AWEZNQCLSA-N	-2	3	437.783	2.222	50	0		IEAAHL
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(Cc3ccncc3)CC2)c2ccc(F)cc21	ZINC000036354601	569084193	/nfs/dbraw/zinc/08/41/93/569084193.db2.gz	ABDRGHRKYLTQFE-OAQYLSRUSA-N	-2	3	426.448	2.204	50	0		IEAAHL
CCc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCOC)c(=O)c3c2)cc1	ZINC000020211870	569356241	/nfs/dbraw/zinc/35/62/41/569356241.db2.gz	ISCNTLUJSVUDMH-UHFFFAOYSA-N	-2	3	429.498	2.268	50	0		IEAAHL
CCc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCOC)c([O-])c3c2)cc1	ZINC000020211870	569356242	/nfs/dbraw/zinc/35/62/42/569356242.db2.gz	ISCNTLUJSVUDMH-UHFFFAOYSA-N	-2	3	429.498	2.268	50	0		IEAAHL
O=c1cc(CO)oc(C(c2ccc(Cl)cc2Cl)c2oc(CO)cc(=O)c2[O-])c1[O-]	ZINC000096114407	569382850	/nfs/dbraw/zinc/38/28/50/569382850.db2.gz	IQIWBBWSHBSQFZ-UHFFFAOYSA-N	-2	3	441.219	2.476	50	0	biogenic	IEAAHL
O=C([O-])/C=C/C(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])N1CCN(c2ccccn2)CC1	ZINC000031818159	569458067	/nfs/dbraw/zinc/45/80/67/569458067.db2.gz	ZIGSKPHCQQLLMF-WMWRJIBUSA-N	-2	3	449.467	2.090	50	0		IEAAHL
O=C([O-])CCn1cc([C@H](C(=O)[O-])N2CCCN(c3ncccn3)CC2)c2ccc(F)cc21	ZINC000105696211	557509743	/nfs/dbraw/zinc/50/97/43/557509743.db2.gz	BRSMVDUDBLLSLU-HXUWFJFHSA-N	-2	3	441.463	2.383	50	0		IEAAHL
COCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(OC)c3)cc2c1=O	ZINC000020211839	569356122	/nfs/dbraw/zinc/35/61/22/569356122.db2.gz	ALHACYLLHJMYOV-UHFFFAOYSA-N	-2	3	445.497	2.104	50	0		IEAAHL
COCCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(OC)c3)cc2c1[O-]	ZINC000020211839	569356124	/nfs/dbraw/zinc/35/61/24/569356124.db2.gz	ALHACYLLHJMYOV-UHFFFAOYSA-N	-2	3	445.497	2.104	50	0		IEAAHL
CC[C@]1(C)NC(=O)N([N-]C(=O)c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)C1=O	ZINC000009467490	569538472	/nfs/dbraw/zinc/53/84/72/569538472.db2.gz	OUGYKMZMBWWKPD-FQEVSTJZSA-N	-2	3	430.486	2.161	50	0		IEAAHL
CCOC(=O)c1ccc2nc(NC(=O)CSc3nc([O-])c(CC)c(=O)[n-]3)sc2c1	ZINC000009804755	569568658	/nfs/dbraw/zinc/56/86/58/569568658.db2.gz	MZVCDPFAHQTOEM-UHFFFAOYSA-N	-2	3	434.499	2.183	50	0		IEAAHL
O=C(Cc1sc(N2CCCC2)nc1[O-])Nc1ccc(C(=O)Nc2ncccc2[O-])cc1	ZINC000023078822	556996268	/nfs/dbraw/zinc/99/62/68/556996268.db2.gz	LASHELATHBELHB-INIZCTEOSA-N	-2	3	439.497	2.462	50	0		IEAAHL
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3c([O-])c(C)c(C)[nH]c3=O)cc2)nc(C)n1	ZINC000207011437	557170460	/nfs/dbraw/zinc/17/04/60/557170460.db2.gz	SPUTWVHBHRNHJQ-UHFFFAOYSA-N	-2	3	443.485	2.157	50	0		IEAAHL
O=C(OCc1ccccc1)c1[n-][n-]c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000009191663	562968099	/nfs/dbraw/zinc/96/80/99/562968099.db2.gz	IXCBXTHFNJSSIN-HUUCEWRRSA-N	-2	3	428.242	2.010	50	0		IEAAHL
COc1ccc([N-]S(=O)(=O)c2cc(OC)c(OC)c(C(=O)[O-])c2)c(Br)n1	ZINC000083937341	568786045	/nfs/dbraw/zinc/78/60/45/568786045.db2.gz	DIAUJJWPGQHUBZ-UHFFFAOYSA-N	-2	3	447.263	2.369	50	0		IEAAHL
CS(=O)(=O)Nc1ccccc1[C@@H]1CC(c2ccccc2[O-])=NN1C(=O)CCC(=O)[O-]	ZINC000252483127	568922984	/nfs/dbraw/zinc/92/29/84/568922984.db2.gz	DVQAXTVHARECCI-KRWDZBQOSA-N	-2	3	431.470	2.306	50	0		IEAAHL
CS(=O)(=O)Nc1ccccc1[C@H]1CC(c2ccccc2[O-])=NN1C(=O)CCC(=O)[O-]	ZINC000252483128	568923037	/nfs/dbraw/zinc/92/30/37/568923037.db2.gz	DVQAXTVHARECCI-QGZVFWFLSA-N	-2	3	431.470	2.306	50	0		IEAAHL
CCOc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N(CC)CCN(C)C)cc1	ZINC000064843929	568971781	/nfs/dbraw/zinc/97/17/81/568971781.db2.gz	LCJZPKSONALVMS-UHFFFAOYSA-N	-2	3	436.534	2.367	50	0		IEAAHL
COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(c3ccccn3)CC1)cn2CCC(=O)[O-]	ZINC000036365485	569086779	/nfs/dbraw/zinc/08/67/79/569086779.db2.gz	HAAPTAKKKWCNJV-JOCHJYFZSA-N	-2	3	438.484	2.468	50	0		IEAAHL
COC(=O)c1ccc([O-])cc1[N-]S(=O)(=O)c1ccc(Br)c(C(=O)[O-])c1	ZINC000253425045	569267107	/nfs/dbraw/zinc/26/71/07/569267107.db2.gz	OCYDILJHTIXIPC-UHFFFAOYSA-N	-3	3	430.232	2.440	50	0		IEAAHL
CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)CCC(=O)[O-])[C@@H](c2cccc(O)c2)C1	ZINC000095532131	569374610	/nfs/dbraw/zinc/37/46/10/569374610.db2.gz	OAXYYJYPJOWRSN-GOSISDBHSA-N	-2	3	431.470	2.306	50	0		IEAAHL
COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(I)c1[O-]	ZINC000009323694	556281780	/nfs/dbraw/zinc/28/17/80/556281780.db2.gz	LKRSMVMDOOMXCM-RUDMXATFSA-N	-2	3	435.195	2.126	50	0		IEAAHL
COC(=O)[C@H](C)[C@@H]([N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F)c1ccccc1	ZINC000072313094	556688357	/nfs/dbraw/zinc/68/83/57/556688357.db2.gz	BTAKYGWFVMDNLA-SJKOYZFVSA-N	-2	3	444.506	2.026	50	0		IEAAHL
O=C([O-])c1ccn(-c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)n1	ZINC000048355563	557074061	/nfs/dbraw/zinc/07/40/61/557074061.db2.gz	HHFFXSLHMDPJPN-UHFFFAOYSA-N	-2	3	426.454	2.498	50	0		IEAAHL
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(c3ncccn3)CC2)c2ccc(Cl)cc21	ZINC000036359196	569085671	/nfs/dbraw/zinc/08/56/71/569085671.db2.gz	CETYXCFEHYSFQF-SFHVURJKSA-N	-2	3	429.864	2.117	50	0		IEAAHL
COC(=O)c1[n-]n(-c2ccccc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000017949703	557130163	/nfs/dbraw/zinc/13/01/63/557130163.db2.gz	YFSJRTTWSAIOHL-GOEBONIOSA-N	-2	3	428.242	2.356	50	0		IEAAHL
CCN(CCN(C)C)c1ncc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1C(=O)[O-]	ZINC000064843341	568971126	/nfs/dbraw/zinc/97/11/26/568971126.db2.gz	JQELYAGYBCWCHB-UHFFFAOYSA-N	-2	3	428.461	2.247	50	0		IEAAHL
O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cncs3)cc2)cc1	ZINC000019999325	569332255	/nfs/dbraw/zinc/33/22/55/569332255.db2.gz	ZXMZHEDJEFZVSV-UHFFFAOYSA-N	-3	3	439.496	2.443	50	0		IEAAHL
O=C([O-])/C=C/C(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(c4ccccn4)CC3)c2c1	ZINC000031819844	569458037	/nfs/dbraw/zinc/45/80/37/569458037.db2.gz	CUYCLVBISWHGTR-XYXUZSOXSA-N	-2	3	449.467	2.090	50	0		IEAAHL
CCN(CCN(C)C)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(F)ccc1F	ZINC000035479695	521044551	/nfs/dbraw/zinc/04/45/51/521044551.db2.gz	UKJIANZPKYIFNS-UHFFFAOYSA-N	-2	3	428.461	2.247	50	0		IEAAHL
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCC[N-]C(=O)C(F)(F)F)C(=O)[O-]	ZINC000021992208	521249988	/nfs/dbraw/zinc/24/99/88/521249988.db2.gz	YNLDFNVDZZGPHE-HOTGVXAUSA-N	-2	3	432.439	2.443	50	0	in-vitro	IEAAHL
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(c3ncccn3)CC2)c2ccc(Cl)cc21	ZINC000036359197	569085639	/nfs/dbraw/zinc/08/56/39/569085639.db2.gz	CETYXCFEHYSFQF-GOSISDBHSA-N	-2	3	429.864	2.117	50	0		IEAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nncs3)cc2)c(C)c1	ZINC000089591328	569159704	/nfs/dbraw/zinc/15/97/04/569159704.db2.gz	QHJRJRNQUVHFGJ-UHFFFAOYSA-N	-2	3	440.528	2.457	50	0		IEAAHL
CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2sccc2C(=O)OC)c(OC)c1	ZINC000095447986	569367535	/nfs/dbraw/zinc/36/75/35/569367535.db2.gz	MHCUGIPODFKYGB-UHFFFAOYSA-N	-2	3	448.544	2.496	50	0		IEAAHL
CSCC[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NCc1ccc(C(=O)[O-])cc1	ZINC000008718249	569471266	/nfs/dbraw/zinc/47/12/66/569471266.db2.gz	GCCISGKYBFVSHL-MRXNPFEDSA-N	-2	3	440.518	2.240	50	0		IEAAHL
CCN(CCN(C)C)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(F)c(F)c1	ZINC000035479697	521046336	/nfs/dbraw/zinc/04/63/36/521046336.db2.gz	VMAYORSUPVFEFB-UHFFFAOYSA-N	-2	3	428.461	2.247	50	0		IEAAHL
COC(=O)[C@@H](C)[C@H]([N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F)c1ccccc1	ZINC000072313091	556688420	/nfs/dbraw/zinc/68/84/20/556688420.db2.gz	BTAKYGWFVMDNLA-SJCJKPOMSA-N	-2	3	444.506	2.026	50	0		IEAAHL
COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(I)c1[O-]	ZINC000000824582	556689937	/nfs/dbraw/zinc/68/99/37/556689937.db2.gz	KAEMEHJBNLPEHH-KPKJPENVSA-N	-2	3	436.205	2.467	50	0		IEAAHL
O=C1[N-][C@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1Cc1cccnc1	ZINC000006303529	562946667	/nfs/dbraw/zinc/94/66/67/562946667.db2.gz	OCZCQNVKXVTVFC-OAHLLOKOSA-N	-2	3	448.810	2.024	50	0		IEAAHL
O=C(OCc1ccccc1)c1[n-][n-]c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2	ZINC000009191664	562968079	/nfs/dbraw/zinc/96/80/79/562968079.db2.gz	IXCBXTHFNJSSIN-GJZGRUSLSA-N	-2	3	428.242	2.010	50	0		IEAAHL
CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c(OC)c1	ZINC000170591077	569140891	/nfs/dbraw/zinc/14/08/91/569140891.db2.gz	LUVREXOXNYIHEP-UHFFFAOYSA-N	-3	3	428.488	2.346	50	0		IEAAHL
CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)CCC(=O)[O-])[C@H](c2cccc(O)c2)C1	ZINC000095532130	569374638	/nfs/dbraw/zinc/37/46/38/569374638.db2.gz	OAXYYJYPJOWRSN-SFHVURJKSA-N	-2	3	431.470	2.306	50	0		IEAAHL
CCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(OC)c(OC)c2)CC1	ZINC000058009376	569444688	/nfs/dbraw/zinc/44/46/88/569444688.db2.gz	UOXXWSSROQCDEW-UHFFFAOYSA-N	-2	3	449.529	2.345	50	0		IEAAHL
Cn1cnc(S(=O)(=O)[N-]c2cc(S(=O)(=O)[N-]C3CC3)c(Cl)cc2F)c1Cl	ZINC000072301074	556524103	/nfs/dbraw/zinc/52/41/03/556524103.db2.gz	AZMAVVZCDZWSME-UHFFFAOYSA-N	-2	3	443.309	2.108	50	0		IEAAHL
COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(N3CCCN(C)CC3)cc2C(=O)[O-])c1	ZINC000033007241	556655820	/nfs/dbraw/zinc/65/58/20/556655820.db2.gz	UUXUYKOPNJQLKL-UHFFFAOYSA-N	-2	3	449.529	2.345	50	0		IEAAHL
CSc1nc(N)c(C(c2ccccc2Cl)c2c(N)nc(SC)[n-]c2=O)c(=O)[n-]1	ZINC000017173018	556671442	/nfs/dbraw/zinc/67/14/42/556671442.db2.gz	MCIKLEWYCKUFNR-UHFFFAOYSA-N	-2	3	436.950	2.295	50	0		IEAAHL
COC(=O)[C@@H](C)[C@@H]([N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F)c1ccccc1	ZINC000072313093	556688471	/nfs/dbraw/zinc/68/84/71/556688471.db2.gz	BTAKYGWFVMDNLA-YVEFUNNKSA-N	-2	3	444.506	2.026	50	0		IEAAHL
CCOC(=O)c1ccc(NC(=O)c2[n-]nnc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000004635095	556810212	/nfs/dbraw/zinc/81/02/12/556810212.db2.gz	WJQFQDSBFVDWMJ-UHFFFAOYSA-N	-2	3	429.458	2.343	50	0		IEAAHL
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(CCc3ccncc3)CC2)c2ccc(F)cc21	ZINC000036352986	569083888	/nfs/dbraw/zinc/08/38/88/569083888.db2.gz	SNEKWIFLXZASHP-QFIPXVFZSA-N	-2	3	440.475	2.246	50	0		IEAAHL
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(Cc3ccncc3)CC2)c2ccc(F)cc21	ZINC000036354600	569084196	/nfs/dbraw/zinc/08/41/96/569084196.db2.gz	ABDRGHRKYLTQFE-NRFANRHFSA-N	-2	3	426.448	2.204	50	0		IEAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nncs3)cc2)cc1C	ZINC000095447937	569367497	/nfs/dbraw/zinc/36/74/97/569367497.db2.gz	KSJOMWHLDHNJFY-UHFFFAOYSA-N	-2	3	440.528	2.457	50	0		IEAAHL
O=C([O-])CC1(NC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3F)cc2)CCOCC1	ZINC000095970213	569377334	/nfs/dbraw/zinc/37/73/34/569377334.db2.gz	OJCTZCADWWKIPJ-UHFFFAOYSA-N	-2	3	436.461	2.380	50	0		IEAAHL
O=C([O-])/C=C/C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(c4ccccn4)CC3)c2c1	ZINC000031819847	569458041	/nfs/dbraw/zinc/45/80/41/569458041.db2.gz	CUYCLVBISWHGTR-WMWRJIBUSA-N	-2	3	449.467	2.090	50	0		IEAAHL
Cc1ncc2c(c1[O-])[C@@H](c1c([O-])[nH]c(=O)n(-c3ccc(Br)cc3)c1=O)OC2	ZINC000008918567	569486252	/nfs/dbraw/zinc/48/62/52/569486252.db2.gz	DHBOZPJBAVWPJE-HNNXBMFYSA-N	-2	3	432.230	2.023	50	0	biogenic	IEAAHL
COc1ccc(-c2noc(CNC(=O)Cc3c(C)c4c([O-])cc([O-])cc4oc3=O)n2)cc1	ZINC000009420429	569532658	/nfs/dbraw/zinc/53/26/58/569532658.db2.gz	ANIAKBUVGMOUAC-UHFFFAOYSA-N	-2	3	437.408	2.430	50	0		IEAAHL
CCOC(=O)c1ccc(NC(=O)CSc2nc([O-])c(-c3ccccc3)c(=O)[n-]2)cc1	ZINC000009804757	569568725	/nfs/dbraw/zinc/56/87/25/569568725.db2.gz	YBPLYXCWULUMRU-UHFFFAOYSA-N	-2	3	425.466	2.331	50	0		IEAAHL
C[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)Nc3cc(C(=O)[O-])ccc3[O-])c(Cl)c2)C1=O	ZINC000041195112	525165585	/nfs/dbraw/zinc/16/55/85/525165585.db2.gz	YMUNKADWQIFUCO-SECBINFHSA-N	-2	3	438.845	2.309	50	0		IEAAHL
O=C(Nc1ncccc1[O-])c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1	ZINC000022261765	527522052	/nfs/dbraw/zinc/52/20/52/527522052.db2.gz	OZFJPBASYMHNSN-UHFFFAOYSA-N	-2	3	425.426	2.010	50	0		IEAAHL
COc1ccc(CNC(=O)c2cccc([N-]S(=O)(=O)c3ccc4n[n-]nc4c3)c2)cn1	ZINC000097000804	556978708	/nfs/dbraw/zinc/97/87/08/556978708.db2.gz	XWYAKNZONXXKMT-UHFFFAOYSA-N	-2	3	438.469	2.092	50	0		IEAAHL
CCn1c(=O)c2ccc(C(=O)Nc3ccc(F)c([N-]S(C)(=O)=O)c3)cc2[n-]c1=S	ZINC000102910408	557411944	/nfs/dbraw/zinc/41/19/44/557411944.db2.gz	BNMYJHGPMPHSJN-UHFFFAOYSA-N	-2	3	436.490	2.468	50	0		IEAAHL
CCN1CCN(c2ccc([N-]S(=O)(=O)c3cc(OC)ccc3OC)c(C(=O)[O-])c2)CC1	ZINC000064461939	568929626	/nfs/dbraw/zinc/92/96/26/568929626.db2.gz	KSODKSLDLJWPAK-UHFFFAOYSA-N	-2	3	449.529	2.345	50	0		IEAAHL
Cc1ncc2c(c1[O-])[C@H](c1c([O-])[nH]c(=O)n(-c3ccc(Br)cc3)c1=O)OC2	ZINC000002100876	569179723	/nfs/dbraw/zinc/17/97/23/569179723.db2.gz	DHBOZPJBAVWPJE-OAHLLOKOSA-N	-2	3	432.230	2.023	50	0	biogenic	IEAAHL
COC(=O)Cc1nnc([N-]S(=O)(=O)c2ccc(Br)c(Cl)c2Cl)[n-]1	ZINC000253427585	569267488	/nfs/dbraw/zinc/26/74/88/569267488.db2.gz	AQQVRFDEJIHCHF-UHFFFAOYSA-N	-2	3	444.094	2.390	50	0		IEAAHL
COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c([O-])nc([O-])n(-c2ccccc2OC)c1=O	ZINC000009014039	569496608	/nfs/dbraw/zinc/49/66/08/569496608.db2.gz	JKQFUBAPTJKCEZ-FQEVSTJZSA-N	-2	3	434.452	2.377	50	0	biogenic	IEAAHL
O=C([O-])/C=C/C(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])N1CCN(c2ccccn2)CC1	ZINC000031818155	527544201	/nfs/dbraw/zinc/54/42/01/527544201.db2.gz	ZIGSKPHCQQLLMF-XYXUZSOXSA-N	-2	3	449.467	2.090	50	0		IEAAHL
COC(=O)[C@H](C)[C@H]([N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F)c1ccccc1	ZINC000072313092	556688379	/nfs/dbraw/zinc/68/83/79/556688379.db2.gz	BTAKYGWFVMDNLA-PXAZEXFGSA-N	-2	3	444.506	2.026	50	0		IEAAHL
CCN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(OC)c(OC)c3)cc2C(=O)[O-])CC1	ZINC000064461422	568929350	/nfs/dbraw/zinc/92/93/50/568929350.db2.gz	DYLFKQAHQZJPED-UHFFFAOYSA-N	-2	3	449.529	2.345	50	0		IEAAHL
COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(c3ccccn3)CC1)cn2CCC(=O)[O-]	ZINC000036365483	569086804	/nfs/dbraw/zinc/08/68/04/569086804.db2.gz	HAAPTAKKKWCNJV-QFIPXVFZSA-N	-2	3	438.484	2.468	50	0		IEAAHL