smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1ccc([O-])c(N2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000217414075	304803835	/nfs/dbraw/zinc/80/38/35/304803835.db2.gz	ALSJGGVDKFNZDA-IONNQARKSA-N	-1	0	329.359	0.161	40	5		ECBBRM
Cc1n[nH]c(C(=O)[N-]C(=O)C(=O)Nc2ncccc2C)c1[N+](=O)[O-]	ZINC000013302094	201890288	/nfs/dbraw/zinc/89/02/88/201890288.db2.gz	OYUIVZBITIBYOU-UHFFFAOYSA-N	-1	0	332.276	0.225	40	5		ECBBRM
Cn1c2ncn(Cc3ccc([O-])c([N+](=O)[O-])c3)c2c(=O)n(C)c1=O	ZINC000001611124	201054927	/nfs/dbraw/zinc/05/49/27/201054927.db2.gz	LLWMYLUVPAFKNJ-UHFFFAOYSA-N	-1	0	331.288	0.096	40	5		ECBBRM
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]c1cccc([N+](=O)[O-])c1C	ZINC000012476641	436051153	/nfs/dbraw/zinc/05/11/53/436051153.db2.gz	MEWCOUFEVMLROZ-UHFFFAOYSA-N	-1	0	340.317	0.389	40	5		ECBBRM
O=C([O-])[C@H](Cc1c[nH]cn1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000016429278	436091974	/nfs/dbraw/zinc/09/19/74/436091974.db2.gz	UVIDHWCYONHNTG-NSHDSACASA-N	-1	0	340.317	0.292	40	5		ECBBRM
CC(=O)N[C@@H](CS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	ZINC000001688236	435961461	/nfs/dbraw/zinc/96/14/61/435961461.db2.gz	AVLDINKSQMNXPU-NSHDSACASA-N	-1	0	330.318	0.099	40	5		ECBBRM
CC(=O)OCCn1c2cc(C)c(C)cc2nc2c(=O)[n-]c(=O)nc1-2	ZINC000001666568	435962020	/nfs/dbraw/zinc/96/20/20/435962020.db2.gz	PVRDHKBVCDWVPD-UHFFFAOYSA-N	-1	0	328.328	0.765	40	5		ECBBRM
O=C([O-])[C@@H](Cc1c[nH]cn1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000016429275	436091818	/nfs/dbraw/zinc/09/18/18/436091818.db2.gz	UVIDHWCYONHNTG-LLVKDONJSA-N	-1	0	340.317	0.292	40	5		ECBBRM
O=C(C[C@H]1SC[C@H](C(=O)[O-])NC1=O)Nc1cccc([N+](=O)[O-])c1	ZINC000009288460	436036087	/nfs/dbraw/zinc/03/60/87/436036087.db2.gz	UKDBULFYWHKNSB-NXEZZACHSA-N	-1	0	339.329	0.608	40	5		ECBBRM
Cc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1c[nH]c(=O)[nH]c1=O	ZINC000036716303	213113739	/nfs/dbraw/zinc/11/37/39/213113739.db2.gz	BGOAQRLIMVSLJE-UHFFFAOYSA-N	-1	0	326.290	0.081	40	5		ECBBRM
O=C(C[C@H]1SC[C@H](C(=O)[O-])NC1=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000013636819	436066377	/nfs/dbraw/zinc/06/63/77/436066377.db2.gz	ZPMYFIUAMGYTIJ-NXEZZACHSA-N	-1	0	339.329	0.608	40	5		ECBBRM
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)CCOS(=O)(=O)[O-])c1	ZINC000168283543	436942032	/nfs/dbraw/zinc/94/20/32/436942032.db2.gz	GHADBIJDMSYNDN-UHFFFAOYSA-N	-1	0	345.738	0.841	40	5		ECBBRM
O=C(C[C@H]1SC[C@@H](C(=O)[O-])NC1=O)Nc1cccc([N+](=O)[O-])c1	ZINC000009288451	211062430	/nfs/dbraw/zinc/06/24/30/211062430.db2.gz	UKDBULFYWHKNSB-VHSXEESVSA-N	-1	0	339.329	0.608	40	5		ECBBRM
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1	ZINC000032185011	436235414	/nfs/dbraw/zinc/23/54/14/436235414.db2.gz	PLCKWLMQQQLKLU-UHFFFAOYSA-N	-1	0	326.290	0.081	40	5		ECBBRM
O=C(C[C@H]1SC[C@@H](C(=O)[O-])NC1=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000013636816	436065786	/nfs/dbraw/zinc/06/57/86/436065786.db2.gz	ZPMYFIUAMGYTIJ-VHSXEESVSA-N	-1	0	339.329	0.608	40	5		ECBBRM
O=C(C[C@@H]1SC[C@@H](C(=O)[O-])NC1=O)Nc1ccccc1[N+](=O)[O-]	ZINC000020635138	212158929	/nfs/dbraw/zinc/15/89/29/212158929.db2.gz	JIZUODQYDAUCAD-WPRPVWTQSA-N	-1	0	339.329	0.608	40	5		ECBBRM
Cc1c([N-]S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cccc1[N+](=O)[O-]	ZINC000223283718	436705429	/nfs/dbraw/zinc/70/54/29/436705429.db2.gz	IDXQRBYHORFWPD-UHFFFAOYSA-N	-1	0	326.290	0.081	40	5		ECBBRM
CCOC(=O)[C@@H]([N-]S(C)(=O)=O)[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000005326263	435987322	/nfs/dbraw/zinc/98/73/22/435987322.db2.gz	FASRUFVROBYRCC-WDEREUQCSA-N	-1	0	332.334	0.109	40	5		ECBBRM
COc1ccc([C@H](C[N+](=O)[O-])c2c([O-])[nH]c(=O)[nH]c2=O)cc1OC	ZINC000001448928	435958738	/nfs/dbraw/zinc/95/87/38/435958738.db2.gz	INBGGGJSBAKBRD-QMMMGPOBSA-N	-1	0	337.288	0.046	40	5		ECBBRM
Cc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	ZINC000223284860	436705498	/nfs/dbraw/zinc/70/54/98/436705498.db2.gz	DWFFZULLIPGVTN-UHFFFAOYSA-N	-1	0	340.317	0.389	40	5		ECBBRM
CC(C)C[C@H](NC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-]	ZINC000005633003	435992179	/nfs/dbraw/zinc/99/21/79/435992179.db2.gz	HLGPSBHVQTXDJC-LBPRGKRZSA-N	-1	0	337.332	0.940	40	5		ECBBRM
O=C(C[C@@H]1SC[C@H](C(=O)[O-])NC1=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000013636813	436064843	/nfs/dbraw/zinc/06/48/43/436064843.db2.gz	ZPMYFIUAMGYTIJ-ZJUUUORDSA-N	-1	0	339.329	0.608	40	5		ECBBRM
O=[N+]([O-])c1ccc([O-])c(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000217414301	545920331	/nfs/dbraw/zinc/92/03/31/545920331.db2.gz	ALSJGGVDKFNZDA-APPZFPTMSA-N	-1	0	329.359	0.161	40	5		ECBBRM
COC(=O)COc1ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1	ZINC000006440806	436000570	/nfs/dbraw/zinc/00/05/70/436000570.db2.gz	QXFFYDISPYZDTQ-QPJJXVBHSA-N	-1	0	347.283	0.694	40	5		ECBBRM
O=C(C[C@@H]1SC[C@H](C(=O)[O-])NC1=O)Nc1cccc([N+](=O)[O-])c1	ZINC000009288465	211061407	/nfs/dbraw/zinc/06/14/07/211061407.db2.gz	UKDBULFYWHKNSB-ZJUUUORDSA-N	-1	0	339.329	0.608	40	5		ECBBRM
COc1ccc([C@@H](C[N+](=O)[O-])c2c([O-])[nH]c(=O)[nH]c2=O)cc1OC	ZINC000001448927	435957625	/nfs/dbraw/zinc/95/76/25/435957625.db2.gz	INBGGGJSBAKBRD-MRVPVSSYSA-N	-1	0	337.288	0.046	40	5		ECBBRM
CCc1nnc(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)n1N	ZINC000409168450	438583218	/nfs/dbraw/zinc/58/32/18/438583218.db2.gz	MOCBTSWIARWMRT-UHFFFAOYSA-N	-1	0	338.349	0.899	40	5		ECBBRM
O=[N+]([O-])c1ccc([O-])c(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000217414233	545920522	/nfs/dbraw/zinc/92/05/22/545920522.db2.gz	ALSJGGVDKFNZDA-VXNVDRBHSA-N	-1	0	329.359	0.161	40	5		ECBBRM
O=C(C[C@@H]1SC[C@@H](C(=O)[O-])NC1=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000013636810	211595261	/nfs/dbraw/zinc/59/52/61/211595261.db2.gz	ZPMYFIUAMGYTIJ-UWVGGRQHSA-N	-1	0	339.329	0.608	40	5		ECBBRM
CC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)[O-]	ZINC000002381650	201530953	/nfs/dbraw/zinc/53/09/53/201530953.db2.gz	VTYTZXHLNVVKRI-NSHDSACASA-N	-1	0	341.345	0.392	40	5		ECBBRM
O=C(C[C@@H]1SC[C@@H](C(=O)[O-])NC1=O)Nc1cccc([N+](=O)[O-])c1	ZINC000009288455	436033488	/nfs/dbraw/zinc/03/34/88/436033488.db2.gz	UKDBULFYWHKNSB-UWVGGRQHSA-N	-1	0	339.329	0.608	40	5		ECBBRM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	ZINC000223284694	436704363	/nfs/dbraw/zinc/70/43/63/436704363.db2.gz	AUBPYXBRFHUXHT-UHFFFAOYSA-N	-1	0	340.317	0.389	40	5		ECBBRM
O=C(C[C@H]1SC[C@@H](C(=O)[O-])NC1=O)Nc1ccccc1[N+](=O)[O-]	ZINC000020635144	202051112	/nfs/dbraw/zinc/05/11/12/202051112.db2.gz	JIZUODQYDAUCAD-WCBMZHEXSA-N	-1	0	339.329	0.608	40	5		ECBBRM
O=[N+]([O-])c1ccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@H]32)c([O-])c1	ZINC000217414880	545920984	/nfs/dbraw/zinc/92/09/84/545920984.db2.gz	NOUACKDTFSVMSB-VXNVDRBHSA-N	-1	0	329.359	0.161	40	5		ECBBRM
CCOC(=O)[C@@H]([N-]S(C)(=O)=O)[C@@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000005326271	435987169	/nfs/dbraw/zinc/98/71/69/435987169.db2.gz	FASRUFVROBYRCC-QWRGUYRKSA-N	-1	0	332.334	0.109	40	5		ECBBRM
O=[N+]([O-])c1ccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)c([O-])c1	ZINC000217414820	296505827	/nfs/dbraw/zinc/50/58/27/296505827.db2.gz	NOUACKDTFSVMSB-CBAPKCEASA-N	-1	0	329.359	0.161	40	5		ECBBRM
O=C([O-])CN1C(=O)N/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])C1=O	ZINC000408596866	438582048	/nfs/dbraw/zinc/58/20/48/438582048.db2.gz	SURPLUGGIVHWQA-FARCUNLSSA-N	-1	0	341.663	0.931	40	5		ECBBRM
COc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c1[O-]	ZINC000408593572	438582954	/nfs/dbraw/zinc/58/29/54/438582954.db2.gz	QHVKZTMLWCDWRP-FPYGCLRLSA-N	-1	0	337.244	0.286	40	5		ECBBRM
O=[N+]([O-])c1ccc([O-])c(N2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000217414157	545921044	/nfs/dbraw/zinc/92/10/44/545921044.db2.gz	ALSJGGVDKFNZDA-CBAPKCEASA-N	-1	0	329.359	0.161	40	5		ECBBRM
O=C(C[C@@H]1SC[C@H](C(=O)[O-])NC1=O)Nc1ccccc1[N+](=O)[O-]	ZINC000020635141	212158701	/nfs/dbraw/zinc/15/87/01/212158701.db2.gz	JIZUODQYDAUCAD-SCZZXKLOSA-N	-1	0	339.329	0.608	40	5		ECBBRM
NC(=O)NCCC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000008619418	436032667	/nfs/dbraw/zinc/03/26/67/436032667.db2.gz	HOSKVZVRXBCPIW-VIFPVBQESA-N	-1	0	341.280	0.817	40	5		ECBBRM
O=C([O-])CN1C(=O)N/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C1=O	ZINC000408595393	254764285	/nfs/dbraw/zinc/76/42/85/254764285.db2.gz	QCSWBYUSVSDCTB-XFSBKJJWSA-N	-1	0	335.228	0.301	40	5		ECBBRM
CCOC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2	ZINC000409016960	438583083	/nfs/dbraw/zinc/58/30/83/438583083.db2.gz	MGGFFBPBDIFPJB-RYUDHWBXSA-N	-1	0	347.287	0.451	40	5		ECBBRM
CCOC(=O)[C@H]([N-]S(C)(=O)=O)[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000005325993	435986402	/nfs/dbraw/zinc/98/64/02/435986402.db2.gz	FASRUFVROBYRCC-GHMZBOCLSA-N	-1	0	332.334	0.109	40	5		ECBBRM
CCOC(=O)[C@H]([N-]S(C)(=O)=O)[C@@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000005326004	435985729	/nfs/dbraw/zinc/98/57/29/435985729.db2.gz	FASRUFVROBYRCC-MNOVXSKESA-N	-1	0	332.334	0.109	40	5		ECBBRM
NC(=O)NCCC[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000004824638	210288943	/nfs/dbraw/zinc/28/89/43/210288943.db2.gz	HOSKVZVRXBCPIW-SECBINFHSA-N	-1	0	341.280	0.817	40	5		ECBBRM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1c[nH]c(=O)[nH]c1=O	ZINC000223283622	436704581	/nfs/dbraw/zinc/70/45/81/436704581.db2.gz	GQPXFGIKPZMYHC-UHFFFAOYSA-N	-1	0	326.290	0.081	40	5		ECBBRM
CCOC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2	ZINC000409016958	438583072	/nfs/dbraw/zinc/58/30/72/438583072.db2.gz	MGGFFBPBDIFPJB-NWDGAFQWSA-N	-1	0	347.287	0.451	40	5		ECBBRM
CN1CCN(c2nn(-c3ccccc3[N+](=O)[O-])nc2C(=O)[O-])CC1	ZINC000256047965	436855998	/nfs/dbraw/zinc/85/59/98/436855998.db2.gz	PSFDVPUFGXJPLW-UHFFFAOYSA-N	-1	0	332.320	0.626	40	5		ECBBRM
CCOC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2	ZINC000409016963	438583040	/nfs/dbraw/zinc/58/30/40/438583040.db2.gz	MGGFFBPBDIFPJB-VXGBXAGGSA-N	-1	0	347.287	0.451	40	5		ECBBRM
O=[N+]([O-])c1ccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)c([O-])c1	ZINC000217414943	545920472	/nfs/dbraw/zinc/92/04/72/545920472.db2.gz	NOUACKDTFSVMSB-APPZFPTMSA-N	-1	0	329.359	0.161	40	5		ECBBRM
Cn1c2ccc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])cc2n(C)c1=O	ZINC000033411065	436254176	/nfs/dbraw/zinc/25/41/76/436254176.db2.gz	XRQVXRYKODLDKZ-HYXAFXHYSA-N	-1	0	343.299	0.745	40	5		ECBBRM
O=C([O-])CCN(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])[N+](=O)[O-]	ZINC000408842116	304052284	/nfs/dbraw/zinc/05/22/84/304052284.db2.gz	LYBUYMQUUCWSEM-UHFFFAOYSA-N	-1	0	345.180	0.884	40	5		ECBBRM
NC(=O)COc1ccccc1C=Cc1[nH]c(=O)[n-]c(=O)c1[N+](=O)[O-]	ZINC000032690740	436241348	/nfs/dbraw/zinc/24/13/48/436241348.db2.gz	UCHUKJLFMCMRQL-WAYWQWQTSA-N	-1	0	332.272	0.418	40	5		ECBBRM
CN1CCN(c2nn(-c3ccc([N+](=O)[O-])cc3)nc2C(=O)[O-])CC1	ZINC000256048539	436855745	/nfs/dbraw/zinc/85/57/45/436855745.db2.gz	UGDVKEGRZFAOIU-UHFFFAOYSA-N	-1	0	332.320	0.626	40	5		ECBBRM
CN1CCN(c2nn(-c3cccc([N+](=O)[O-])c3)nc2C(=O)[O-])CC1	ZINC000256049372	436855911	/nfs/dbraw/zinc/85/59/11/436855911.db2.gz	ZOVQGZSROSMJJM-UHFFFAOYSA-N	-1	0	332.320	0.626	40	5		ECBBRM
CC(C)C[C@@H](NC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-]	ZINC000005633110	435991865	/nfs/dbraw/zinc/99/18/65/435991865.db2.gz	HLGPSBHVQTXDJC-GFCCVEGCSA-N	-1	0	337.332	0.940	40	5		ECBBRM
Cn1nnnc1Sc1c(C(=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000016363694	303111422	/nfs/dbraw/zinc/11/14/22/303111422.db2.gz	KQGZFMQVKZSJHZ-UHFFFAOYSA-N	-1	0	326.250	0.876	40	5		ECBBRM
O=[N+]([O-])c1ccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)c([O-])c1	ZINC000217414743	304802890	/nfs/dbraw/zinc/80/28/90/304802890.db2.gz	NOUACKDTFSVMSB-IONNQARKSA-N	-1	0	329.359	0.161	40	5		ECBBRM
O=C(C[C@H]1SC[C@H](C(=O)[O-])NC1=O)Nc1ccccc1[N+](=O)[O-]	ZINC000020635147	212158084	/nfs/dbraw/zinc/15/80/84/212158084.db2.gz	JIZUODQYDAUCAD-PSASIEDQSA-N	-1	0	339.329	0.608	40	5		ECBBRM
COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000408594342	438582304	/nfs/dbraw/zinc/58/23/04/438582304.db2.gz	OOTGZXJFPZCXMM-FARCUNLSSA-N	-1	0	337.244	0.286	40	5		ECBBRM
CCOC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2	ZINC000409016951	438583391	/nfs/dbraw/zinc/58/33/91/438583391.db2.gz	MGGFFBPBDIFPJB-NEPJUHHUSA-N	-1	0	347.287	0.451	40	5		ECBBRM
Nc1nnc2nc(C=C([O-])c3cccc([N+](=O)[O-])c3Cl)c(=O)[nH]n12	ZINC000016942963	436098393	/nfs/dbraw/zinc/09/83/93/436098393.db2.gz	UKMYSPILUDDOFH-UHFFFAOYSA-N	-1	0	349.694	0.794	40	5		ECBBRM
O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2nnnn2CCO)c([N+](=O)[O-])c1	ZINC000017465817	304801082	/nfs/dbraw/zinc/80/10/82/304801082.db2.gz	ZJDCRMICJIXCMT-UHFFFAOYSA-N	-1	0	340.212	0.134	40	5		ECBBRM
CC(=O)N[C@H](CS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	ZINC000002044408	435962523	/nfs/dbraw/zinc/96/25/23/435962523.db2.gz	AVLDINKSQMNXPU-LLVKDONJSA-N	-1	0	330.318	0.099	40	5		ECBBRM