smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(C(=O)NCC(=O)N[C@@H](C(=O)[O-])c2ccc(OC(F)F)cc2)ccc1[N+](=O)[O-]	ZINC000431800131	939159985	/nfs/dbraw/zinc/15/99/85/939159985.db2.gz	KMOYLDUUTMSPSS-MRXNPFEDSA-N	-1	0	437.355	2.177	20	5		IEBDRM
C[C@@](NC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)(C(=O)[O-])C1CC1	ZINC000761804289	939068411	/nfs/dbraw/zinc/06/84/11/939068411.db2.gz	PVUPFXYOJVZZHF-IBGZPJMESA-N	-1	0	434.426	2.346	20	5		IEBDRM
O=C([O-])[C@H](NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)c1ccc2ccccc2c1	ZINC000431855095	939162505	/nfs/dbraw/zinc/16/25/05/939162505.db2.gz	REKABVJFKOPWCP-OAQYLSRUSA-N	-1	0	435.392	2.416	20	5		IEBDRM
O=C([O-])[C@@H](NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1ccc(Br)cc1	ZINC000485207022	939220153	/nfs/dbraw/zinc/22/01/53/939220153.db2.gz	AKKGBIAALJBWCN-HNNXBMFYSA-N	-1	0	446.217	2.494	20	5		IEBDRM
C[C@](NC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)(C(=O)[O-])C1CC1	ZINC000761804290	939068395	/nfs/dbraw/zinc/06/83/95/939068395.db2.gz	PVUPFXYOJVZZHF-LJQANCHMSA-N	-1	0	434.426	2.346	20	5		IEBDRM
Cc1cc(C(=O)NCC(=O)N[C@H](C(=O)[O-])c2ccc(OC(F)F)cc2)ccc1[N+](=O)[O-]	ZINC000431800130	939159880	/nfs/dbraw/zinc/15/98/80/939159880.db2.gz	KMOYLDUUTMSPSS-INIZCTEOSA-N	-1	0	437.355	2.177	20	5		IEBDRM
CS(=O)(=O)c1cc(C(=O)N[C@@H](C(=O)[O-])c2ccc(Cl)c(F)c2)cc([N+](=O)[O-])c1	ZINC000539567996	939281145	/nfs/dbraw/zinc/28/11/45/939281145.db2.gz	CRVUMHUQFFFTNH-CQSZACIVSA-N	-1	0	430.797	2.347	20	5		IEBDRM
CS(=O)(=O)c1cc(C(=O)N[C@@H](C(=O)[O-])c2ccc(OC(F)F)cc2)cc([N+](=O)[O-])c1	ZINC000539603634	939283481	/nfs/dbraw/zinc/28/34/81/939283481.db2.gz	ITYUVOZBOHYBFY-CQSZACIVSA-N	-1	0	444.368	2.155	20	5		IEBDRM
COc1ccc([C@H](NC(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)C(=O)[O-])cc1	ZINC000553708946	939296768	/nfs/dbraw/zinc/29/67/68/939296768.db2.gz	SRTKFEJJTMFBDG-SFHVURJKSA-N	-1	0	438.396	2.013	20	5		IEBDRM
O=C([O-])C1(NC(=O)c2cc(I)cc([N+](=O)[O-])c2)CCSCC1	ZINC000562399263	939322970	/nfs/dbraw/zinc/32/29/70/939322970.db2.gz	HYLWYOUSEWNQTI-UHFFFAOYSA-N	-1	0	436.227	2.280	20	5		IEBDRM
CC[C@@](NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)(C(=O)[O-])c1ccc(Cl)cc1	ZINC000507313654	939234748	/nfs/dbraw/zinc/23/47/48/939234748.db2.gz	YBLOXOTXKQYFHH-FQEVSTJZSA-N	-1	0	447.831	2.480	20	5		IEBDRM
O=C([O-])[C@@]1(NC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CCOC1	ZINC000538512703	939279511	/nfs/dbraw/zinc/27/95/11/939279511.db2.gz	AQCYECQMPVKTMM-QGZVFWFLSA-N	-1	0	431.367	2.190	20	5		IEBDRM
Cc1cc(=O)c(C(=O)N[C@@]2(C(=O)[O-])CCc3ccccc32)nn1-c1ccccc1[N+](=O)[O-]	ZINC000610846256	939808202	/nfs/dbraw/zinc/80/82/02/939808202.db2.gz	VBSWQJAOGQTGFJ-QFIPXVFZSA-N	-1	0	434.408	2.105	20	5		IEBDRM
O=C([O-])[C@H](NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1ccc(OC(F)F)cc1	ZINC000537402589	939268643	/nfs/dbraw/zinc/26/86/43/939268643.db2.gz	GTSIINYPIDREFK-OAHLLOKOSA-N	-1	0	433.327	2.333	20	5		IEBDRM
CS(=O)(=O)c1cc(C(=O)N[C@H](C(=O)[O-])c2ccc(OC(F)F)cc2)cc([N+](=O)[O-])c1	ZINC000539603627	939283452	/nfs/dbraw/zinc/28/34/52/939283452.db2.gz	ITYUVOZBOHYBFY-AWEZNQCLSA-N	-1	0	444.368	2.155	20	5		IEBDRM
O=C([O-])[C@H](NC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1)c1ccc(OC(F)F)cc1	ZINC000539612130	939286843	/nfs/dbraw/zinc/28/68/43/939286843.db2.gz	CENNNTNGXVGYDB-OAHLLOKOSA-N	-1	0	433.327	2.333	20	5		IEBDRM
C[C@H](NC(=O)N[C@](C)(C(=O)[O-])c1ccc(S(C)(=O)=O)cc1)c1cccc([N+](=O)[O-])c1	ZINC000562415906	939324343	/nfs/dbraw/zinc/32/43/43/939324343.db2.gz	VFFSBZFXRBFIQH-BUXKBTBVSA-N	-1	0	435.458	2.359	20	5		IEBDRM
C[C@H](NC(=O)N[C@@](C)(C(=O)[O-])c1ccc(S(C)(=O)=O)cc1)c1cccc([N+](=O)[O-])c1	ZINC000562415908	939324415	/nfs/dbraw/zinc/32/44/15/939324415.db2.gz	VFFSBZFXRBFIQH-HXPMCKFVSA-N	-1	0	435.458	2.359	20	5		IEBDRM
O=C([O-])C1(NC(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CCCC1	ZINC000914730633	939782907	/nfs/dbraw/zinc/78/29/07/939782907.db2.gz	XFMWEJQXTIRBLH-UHFFFAOYSA-N	-1	0	434.426	2.490	20	5		IEBDRM
C[C@@](NC(=O)NCc1nc(Cc2ccccc2)no1)(C(=O)[O-])c1cccc([N+](=O)[O-])c1	ZINC000749104709	939065027	/nfs/dbraw/zinc/06/50/27/939065027.db2.gz	KJPVTGNJPIBMAQ-FQEVSTJZSA-N	-1	0	425.401	2.368	20	5		IEBDRM
O=C([O-])[C@]1(NC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)CCOC1	ZINC000540673534	939290519	/nfs/dbraw/zinc/29/05/19/939290519.db2.gz	YOYTTWVCVXYFID-QFIPXVFZSA-N	-1	0	436.424	2.350	20	5		IEBDRM
O=C([O-])[C@@H](NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OC(F)F)cc1	ZINC000540712989	939295133	/nfs/dbraw/zinc/29/51/33/939295133.db2.gz	QTQBYJBTSCSPDG-INIZCTEOSA-N	-1	0	437.355	2.258	20	5		IEBDRM
COc1ccc(NC(=O)N[C@@](C)(C(=O)[O-])c2ccc(S(C)(=O)=O)cc2)cc1[N+](=O)[O-]	ZINC000562464633	939335560	/nfs/dbraw/zinc/33/55/60/939335560.db2.gz	PRADYGWZMDYURW-GOSISDBHSA-N	-1	0	437.430	2.128	20	5		IEBDRM
O=C([O-])[C@@H](NC(=O)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-])c1cc(F)ccc1F	ZINC000766956041	939078929	/nfs/dbraw/zinc/07/89/29/939078929.db2.gz	HGSUWERNPPENPZ-HNNXBMFYSA-N	-1	0	427.747	2.198	20	5		IEBDRM
O=C([O-])[C@@H](NC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1)c1ccc(Br)cc1	ZINC000485204190	939219334	/nfs/dbraw/zinc/21/93/34/939219334.db2.gz	FZZCBBPOMYUQQY-HNNXBMFYSA-N	-1	0	446.217	2.494	20	5		IEBDRM
O=C([O-])[C@H](NC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1)c1ccc(Br)cc1	ZINC000485204195	939219439	/nfs/dbraw/zinc/21/94/39/939219439.db2.gz	FZZCBBPOMYUQQY-OAHLLOKOSA-N	-1	0	446.217	2.494	20	5		IEBDRM
O=C([O-])[C@H](NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1ccc(Br)cc1	ZINC000485207025	939220206	/nfs/dbraw/zinc/22/02/06/939220206.db2.gz	AKKGBIAALJBWCN-OAHLLOKOSA-N	-1	0	446.217	2.494	20	5		IEBDRM
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C(=O)[O-])C3CC3)cc2)cc1[N+](=O)[O-]	ZINC000531748193	939259476	/nfs/dbraw/zinc/25/94/76/939259476.db2.gz	OTRVDHVCVOEOBW-QGZVFWFLSA-N	-1	0	433.442	2.297	20	5		IEBDRM
O=C([O-])[C@@H](NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)c1ccc(Cl)c(F)c1	ZINC000538466074	939272671	/nfs/dbraw/zinc/27/26/71/939272671.db2.gz	CHGQEMRSCOTNCN-KRWDZBQOSA-N	-1	0	437.767	2.055	20	5		IEBDRM
O=C([O-])[C@]1(NC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CCOC1	ZINC000538512702	939279257	/nfs/dbraw/zinc/27/92/57/939279257.db2.gz	AQCYECQMPVKTMM-KRWDZBQOSA-N	-1	0	431.367	2.190	20	5		IEBDRM
C[C@@H](NC(=O)N[C@@](C)(C(=O)[O-])c1ccc(S(C)(=O)=O)cc1)c1cccc([N+](=O)[O-])c1	ZINC000562415907	939324237	/nfs/dbraw/zinc/32/42/37/939324237.db2.gz	VFFSBZFXRBFIQH-CWTRNNRKSA-N	-1	0	435.458	2.359	20	5		IEBDRM
O=C([O-])C1(NC(=O)c2cc([N+](=O)[O-])ccc2I)CCSCC1	ZINC000776662344	939101892	/nfs/dbraw/zinc/10/18/92/939101892.db2.gz	AONZNYCCRUSIOA-UHFFFAOYSA-N	-1	0	436.227	2.280	20	5		IEBDRM
CS(=O)(=O)c1cc(C(=O)N[C@H](C(=O)[O-])c2ccc(Cl)c(F)c2)cc([N+](=O)[O-])c1	ZINC000539567991	939281292	/nfs/dbraw/zinc/28/12/92/939281292.db2.gz	CRVUMHUQFFFTNH-AWEZNQCLSA-N	-1	0	430.797	2.347	20	5		IEBDRM
C[C@@](NC(=O)NCCCS(=O)(=O)c1ccccc1)(C(=O)[O-])c1cccc([N+](=O)[O-])c1	ZINC000604534262	939807441	/nfs/dbraw/zinc/80/74/41/939807441.db2.gz	KDDPNFUQDURMJN-IBGZPJMESA-N	-1	0	435.458	2.058	20	5		IEBDRM
Cc1cc(=O)c(C(=O)N[C@@H](C(=O)[O-])c2ccccc2F)nn1-c1ccccc1[N+](=O)[O-]	ZINC000611463865	939808784	/nfs/dbraw/zinc/80/87/84/939808784.db2.gz	AJTJIAJEIHVOSL-QGZVFWFLSA-N	-1	0	426.360	2.144	20	5		IEBDRM
Cc1cc(=O)c(C(=O)N[C@H](C(=O)[O-])c2ccccc2F)nn1-c1ccccc1[N+](=O)[O-]	ZINC000611463864	939808878	/nfs/dbraw/zinc/80/88/78/939808878.db2.gz	AJTJIAJEIHVOSL-KRWDZBQOSA-N	-1	0	426.360	2.144	20	5		IEBDRM
O=C([O-])[C@H](NC(=O)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-])c1cc(F)ccc1F	ZINC000766956042	939078979	/nfs/dbraw/zinc/07/89/79/939078979.db2.gz	HGSUWERNPPENPZ-OAHLLOKOSA-N	-1	0	427.747	2.198	20	5		IEBDRM
Cc1cc(=O)c(C(=O)N[C@H](C(=O)[O-])c2cc(F)ccc2F)nn1-c1ccccc1[N+](=O)[O-]	ZINC000766962365	939083186	/nfs/dbraw/zinc/08/31/86/939083186.db2.gz	XNEKVHQFTGYLEQ-KRWDZBQOSA-N	-1	0	444.350	2.283	20	5		IEBDRM
O=C([O-])[C@@H](NC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1)c1ccc(OC(F)F)cc1	ZINC000539612129	939286708	/nfs/dbraw/zinc/28/67/08/939286708.db2.gz	CENNNTNGXVGYDB-HNNXBMFYSA-N	-1	0	433.327	2.333	20	5		IEBDRM
COc1ccc([C@@H](NC(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)C(=O)[O-])cc1	ZINC000553708945	939296706	/nfs/dbraw/zinc/29/67/06/939296706.db2.gz	SRTKFEJJTMFBDG-GOSISDBHSA-N	-1	0	438.396	2.013	20	5		IEBDRM
C[C@](NC(=O)NCc1nc(Cc2ccccc2)no1)(C(=O)[O-])c1cccc([N+](=O)[O-])c1	ZINC000749105276	939064768	/nfs/dbraw/zinc/06/47/68/939064768.db2.gz	KJPVTGNJPIBMAQ-HXUWFJFHSA-N	-1	0	425.401	2.368	20	5		IEBDRM
O=C([O-])[C@@H](NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)c1ccc2ccccc2c1	ZINC000431855094	939162666	/nfs/dbraw/zinc/16/26/66/939162666.db2.gz	REKABVJFKOPWCP-NRFANRHFSA-N	-1	0	435.392	2.416	20	5		IEBDRM
O=C([O-])[C@H](NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)c1ccc(Cl)c(F)c1	ZINC000538466076	939272605	/nfs/dbraw/zinc/27/26/05/939272605.db2.gz	CHGQEMRSCOTNCN-QGZVFWFLSA-N	-1	0	437.767	2.055	20	5		IEBDRM
C[C@@H](NC(=O)N[C@](C)(C(=O)[O-])c1ccc(S(C)(=O)=O)cc1)c1cccc([N+](=O)[O-])c1	ZINC000562415905	939324391	/nfs/dbraw/zinc/32/43/91/939324391.db2.gz	VFFSBZFXRBFIQH-BLVKFPJESA-N	-1	0	435.458	2.359	20	5		IEBDRM
Cc1nn(-c2ccc(F)cc2)c(C)c1[C@@H](NC(=O)c1c([N+](=O)[O-])c(C)nn1C)C(=O)[O-]	ZINC000746366784	939062450	/nfs/dbraw/zinc/06/24/50/939062450.db2.gz	MINPEIDRXZBNCK-OAHLLOKOSA-N	-1	0	430.396	2.134	20	5		IEBDRM
Cc1cc(=O)c(C(=O)N[C@@H](C(=O)[O-])c2cc(F)ccc2F)nn1-c1ccccc1[N+](=O)[O-]	ZINC000766962366	939083208	/nfs/dbraw/zinc/08/32/08/939083208.db2.gz	XNEKVHQFTGYLEQ-QGZVFWFLSA-N	-1	0	444.350	2.283	20	5		IEBDRM
O=C([O-])[C@@]1(NC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)CCOC1	ZINC000540673532	939290503	/nfs/dbraw/zinc/29/05/03/939290503.db2.gz	YOYTTWVCVXYFID-JOCHJYFZSA-N	-1	0	436.424	2.350	20	5		IEBDRM
Cc1cc(=O)c(C(=O)N[C@]2(C(=O)[O-])CCc3ccccc32)nn1-c1ccccc1[N+](=O)[O-]	ZINC000610846255	939808157	/nfs/dbraw/zinc/80/81/57/939808157.db2.gz	VBSWQJAOGQTGFJ-JOCHJYFZSA-N	-1	0	434.408	2.105	20	5		IEBDRM
CC[C@](NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)(C(=O)[O-])c1ccc(Cl)cc1	ZINC000507313655	939234842	/nfs/dbraw/zinc/23/48/42/939234842.db2.gz	YBLOXOTXKQYFHH-HXUWFJFHSA-N	-1	0	447.831	2.480	20	5		IEBDRM
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C(=O)[O-])C3CC3)cc2)cc1[N+](=O)[O-]	ZINC000531748192	939259555	/nfs/dbraw/zinc/25/95/55/939259555.db2.gz	OTRVDHVCVOEOBW-KRWDZBQOSA-N	-1	0	433.442	2.297	20	5		IEBDRM
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC3(C(=O)[O-])CCC3)cc2)cc1[N+](=O)[O-]	ZINC000537362189	939264963	/nfs/dbraw/zinc/26/49/63/939264963.db2.gz	DBMSTHPOCWFYJP-UHFFFAOYSA-N	-1	0	433.442	2.441	20	5		IEBDRM
C[C@](NC(=O)NCCCS(=O)(=O)c1ccccc1)(C(=O)[O-])c1cccc([N+](=O)[O-])c1	ZINC000604534263	939807451	/nfs/dbraw/zinc/80/74/51/939807451.db2.gz	KDDPNFUQDURMJN-LJQANCHMSA-N	-1	0	435.458	2.058	20	5		IEBDRM
Cc1nn(-c2ccc(F)cc2)c(C)c1[C@H](NC(=O)c1c([N+](=O)[O-])c(C)nn1C)C(=O)[O-]	ZINC000746366781	939062366	/nfs/dbraw/zinc/06/23/66/939062366.db2.gz	MINPEIDRXZBNCK-HNNXBMFYSA-N	-1	0	430.396	2.134	20	5		IEBDRM
O=C([O-])[C@@H](NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1ccc(OC(F)F)cc1	ZINC000537402586	939268578	/nfs/dbraw/zinc/26/85/78/939268578.db2.gz	GTSIINYPIDREFK-HNNXBMFYSA-N	-1	0	433.327	2.333	20	5		IEBDRM
O=C([O-])[C@H](NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OC(F)F)cc1	ZINC000540713231	939295254	/nfs/dbraw/zinc/29/52/54/939295254.db2.gz	QTQBYJBTSCSPDG-MRXNPFEDSA-N	-1	0	437.355	2.258	20	5		IEBDRM
COc1ccc(NC(=O)N[C@](C)(C(=O)[O-])c2ccc(S(C)(=O)=O)cc2)cc1[N+](=O)[O-]	ZINC000562464634	939335479	/nfs/dbraw/zinc/33/54/79/939335479.db2.gz	PRADYGWZMDYURW-SFHVURJKSA-N	-1	0	437.430	2.128	20	5		IEBDRM