smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H](C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)N1CCOCC1	ZINC000066000141	436675401	/nfs/dbraw/zinc/67/54/01/436675401.db2.gz	YSBNNRUFFYUEJQ-VIFPVBQESA-N	-1	1	335.407	0.655	10	5		ECBEMM
CN1CCO[C@@H](C[N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C1	ZINC000171094642	436967295	/nfs/dbraw/zinc/96/72/95/436967295.db2.gz	GPHKNGAEYVDYOO-VIFPVBQESA-N	-1	1	333.341	0.343	10	5		ECBEMM
O=[N+]([O-])c1c(F)cccc1S(=O)(=O)[N-][C@@H]1CCc2ncnn2C1	ZINC000113298207	436636993	/nfs/dbraw/zinc/63/69/93/436636993.db2.gz	DLWGTFBFMVXPDF-MRVPVSSYSA-N	-1	1	341.324	0.619	10	5		ECBEMM
CN1CCO[C@@H](C[N-]S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1	ZINC000171094401	436966229	/nfs/dbraw/zinc/96/62/29/436966229.db2.gz	DJOIIYFULSTDFK-JTQLQIEISA-N	-1	1	349.796	0.857	10	5		ECBEMM
CN1CCO[C@H](C[N-]S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])C1	ZINC000171094197	436966510	/nfs/dbraw/zinc/96/65/10/436966510.db2.gz	IGOMLYCNKOTJDV-SECBINFHSA-N	-1	1	349.796	0.857	10	5		ECBEMM
CCc1nc2n(n1)C[C@H](NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)CC2	ZINC000193587300	165055623	/nfs/dbraw/zinc/05/56/23/165055623.db2.gz	STFHFXFKUGPHNI-SECBINFHSA-N	-1	1	332.320	0.594	10	5		ECBEMM
Cc1ccc(S(=O)(=O)NNc2nc[n-]c(=O)c2[N+](=O)[O-])cc1	ZINC000040659291	213365189	/nfs/dbraw/zinc/36/51/89/213365189.db2.gz	QXXGMWXJPCBDDJ-UHFFFAOYSA-N	-1	1	325.306	0.292	10	5		ECBEMM
COC(=O)[C@@H](C)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000073197253	216362687	/nfs/dbraw/zinc/36/26/87/216362687.db2.gz	UZXDIDNBRNHZNQ-ZCFIWIBFSA-N	-1	1	333.278	0.343	10	5		ECBEMM
NC(=O)C[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]	ZINC000038039591	213195346	/nfs/dbraw/zinc/19/53/46/213195346.db2.gz	QHSYPEMGKPCFAW-UHFFFAOYSA-N	-1	1	338.139	0.121	10	5		ECBEMM
CCc1nc2n(n1)C[C@@H](NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)CC2	ZINC000193587317	165055530	/nfs/dbraw/zinc/05/55/30/165055530.db2.gz	STFHFXFKUGPHNI-VIFPVBQESA-N	-1	1	332.320	0.594	10	5		ECBEMM
Cn1cnnc1C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl	ZINC000037984312	213183430	/nfs/dbraw/zinc/18/34/30/213183430.db2.gz	PNFQTDBZWJTDNF-UHFFFAOYSA-N	-1	1	331.741	0.855	10	5		ECBEMM
COc1ccc(S(=O)(=O)n2cc(F)c(=O)[n-]c2=O)cc1[N+](=O)[O-]	ZINC000003149996	209970899	/nfs/dbraw/zinc/97/08/99/209970899.db2.gz	MFQHTDDBOOLAMD-UHFFFAOYSA-N	-1	1	345.264	0.242	10	5		ECBEMM
CCc1nc2n(n1)C[C@@H](NC(=O)c1cc([N+](=O)[O-])c[n-]c1=O)CC2	ZINC000114890690	436644745	/nfs/dbraw/zinc/64/47/45/436644745.db2.gz	NJWJOEYCDNORLC-QMMMGPOBSA-N	-1	1	332.320	0.594	10	5		ECBEMM
O=C(c1cc([N+](=O)[O-])c[n-]c1=O)N1CCC[C@H](Cn2cncn2)C1	ZINC000131975170	223288732	/nfs/dbraw/zinc/28/87/32/223288732.db2.gz	OXYVYXYFBAQGEO-JTQLQIEISA-N	-1	1	332.320	0.839	10	5		ECBEMM
O=[N+]([O-])c1c(F)cccc1S(=O)(=O)[N-][C@H]1CCc2ncnn2C1	ZINC000113298210	436637121	/nfs/dbraw/zinc/63/71/21/436637121.db2.gz	DLWGTFBFMVXPDF-QMMMGPOBSA-N	-1	1	341.324	0.619	10	5		ECBEMM
O=C(c1c[n-]c(=O)c([N+](=O)[O-])c1)N1CCC[C@@H](Cn2cncn2)C1	ZINC000193605169	240229705	/nfs/dbraw/zinc/22/97/05/240229705.db2.gz	AHRRFGYCRPYIMZ-SNVBAGLBSA-N	-1	1	332.320	0.839	10	5		ECBEMM
O=C(c1c[n-]c(=O)c([N+](=O)[O-])c1)N1CCC[C@H](Cn2cncn2)C1	ZINC000193605157	240230627	/nfs/dbraw/zinc/23/06/27/240230627.db2.gz	AHRRFGYCRPYIMZ-JTQLQIEISA-N	-1	1	332.320	0.839	10	5		ECBEMM
CN1CCO[C@H](C[N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C1	ZINC000171094637	436966913	/nfs/dbraw/zinc/96/69/13/436966913.db2.gz	GPHKNGAEYVDYOO-SECBINFHSA-N	-1	1	333.341	0.343	10	5		ECBEMM
CN1CCO[C@@H](C[N-]S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])C1	ZINC000171094204	436967256	/nfs/dbraw/zinc/96/72/56/436967256.db2.gz	IGOMLYCNKOTJDV-VIFPVBQESA-N	-1	1	349.796	0.857	10	5		ECBEMM
Cn1nc2c(c1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CNCC2	ZINC000170270514	609749596	/nfs/dbraw/zinc/74/95/96/609749596.db2.gz	XISOWXDQBHHVQF-UHFFFAOYSA-N	-1	1	337.361	0.775	10	5		ECBEMM
CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)c2[nH]nc3ccc([N+](=O)[O-])cc32)C1	ZINC000262154508	165299632	/nfs/dbraw/zinc/29/96/32/165299632.db2.gz	OCOCWJYXJXVTNP-GZMMTYOYSA-N	-1	1	334.288	0.785	10	5		ECBEMM
CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)c2[nH]nc3ccc([N+](=O)[O-])cc32)C1	ZINC000262154509	165300084	/nfs/dbraw/zinc/30/00/84/165300084.db2.gz	OCOCWJYXJXVTNP-KCJUWKMLSA-N	-1	1	334.288	0.785	10	5		ECBEMM
CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)c2[nH]nc3ccc([N+](=O)[O-])cc32)C1	ZINC000262154510	165300584	/nfs/dbraw/zinc/30/05/84/165300584.db2.gz	OCOCWJYXJXVTNP-KWQFWETISA-N	-1	1	334.288	0.785	10	5		ECBEMM
C[C@H](C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)N1CCOCC1	ZINC000066327708	436682667	/nfs/dbraw/zinc/68/26/67/436682667.db2.gz	YSBNNRUFFYUEJQ-SECBINFHSA-N	-1	1	335.407	0.655	10	5		ECBEMM
COC(=O)c1cc(Nc2nc[n-]c(=O)c2[N+](=O)[O-])cc(C(=O)OC)c1	ZINC000040594137	213357217	/nfs/dbraw/zinc/35/72/17/213357217.db2.gz	HMOAZIADHCTZQU-UHFFFAOYSA-N	-1	1	348.271	0.995	10	5		ECBEMM
C[C@@H](C[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])N1CCOCC1	ZINC000194343153	612172123	/nfs/dbraw/zinc/17/21/23/612172123.db2.gz	VCHOLLSOHQNBOP-JTQLQIEISA-N	-1	1	347.368	0.733	10	5		ECBEMM
C[C@H](C[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])N1CCOCC1	ZINC000194343177	612172310	/nfs/dbraw/zinc/17/23/10/612172310.db2.gz	VCHOLLSOHQNBOP-SNVBAGLBSA-N	-1	1	347.368	0.733	10	5		ECBEMM
Cc1[nH]nc(C(=O)N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)c1[N+](=O)[O-]	ZINC000262202653	165308016	/nfs/dbraw/zinc/30/80/16/165308016.db2.gz	IHIWXPBBOFTBQP-PHDIDXHHSA-N	-1	1	336.226	0.961	10	5		ECBEMM
CN1CCO[C@H](C[N-]S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1	ZINC000171094394	436966432	/nfs/dbraw/zinc/96/64/32/436966432.db2.gz	DJOIIYFULSTDFK-SNVBAGLBSA-N	-1	1	349.796	0.857	10	5		ECBEMM
CCc1nc2n(n1)C[C@H](NC(=O)c1cc([N+](=O)[O-])c[n-]c1=O)CC2	ZINC000114890687	436644372	/nfs/dbraw/zinc/64/43/72/436644372.db2.gz	NJWJOEYCDNORLC-MRVPVSSYSA-N	-1	1	332.320	0.594	10	5		ECBEMM
Cc1ccc(S(=O)(=O)NNc2[n-]cnc(=NN)c2[N+](=O)[O-])cc1	ZINC000040656737	213365668	/nfs/dbraw/zinc/36/56/68/213365668.db2.gz	WNNMITJZKTULDX-UHFFFAOYSA-N	-1	1	339.337	0.284	10	5		ECBEMM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)c2[nH]nc3ccc([N+](=O)[O-])cc32)C1	ZINC000262154511	165299564	/nfs/dbraw/zinc/29/95/64/165299564.db2.gz	OCOCWJYXJXVTNP-LDYMZIIASA-N	-1	1	334.288	0.785	10	5		ECBEMM
Nc1ccc(Cc2[nH]c(=O)[n-]c(=O)c2Br)cc1[N+](=O)[O-]	ZINC000004773388	210275317	/nfs/dbraw/zinc/27/53/17/210275317.db2.gz	SCJKHMNRYXUSLQ-UHFFFAOYSA-N	-1	1	341.121	0.907	10	5		ECBEMM
CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)c2[nH]nc(C)c2[N+](=O)[O-])C1	ZINC000262804795	165389655	/nfs/dbraw/zinc/38/96/55/165389655.db2.gz	NEOBRJPKQALLRB-UHFFFAOYSA-N	-1	1	325.325	0.294	10	5		ECBEMM
CC[N@H+](CC(=O)[O-])C1CC(NC(=O)c2[n-]nc(C)c2[N+](=O)[O-])C1	ZINC000262804795	165389657	/nfs/dbraw/zinc/38/96/57/165389657.db2.gz	NEOBRJPKQALLRB-UHFFFAOYSA-N	-1	1	325.325	0.294	10	5		ECBEMM
CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)c2[n-]nc(C)c2[N+](=O)[O-])C1	ZINC000262804795	165389659	/nfs/dbraw/zinc/38/96/59/165389659.db2.gz	NEOBRJPKQALLRB-UHFFFAOYSA-N	-1	1	325.325	0.294	10	5		ECBEMM
COC(=O)[C@H](C)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000073197252	216361957	/nfs/dbraw/zinc/36/19/57/216361957.db2.gz	UZXDIDNBRNHZNQ-LURJTMIESA-N	-1	1	333.278	0.343	10	5		ECBEMM
CNC(=O)[C@H]([N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])C(C)C	ZINC000178925432	608749859	/nfs/dbraw/zinc/74/98/59/608749859.db2.gz	FNZLJJTZNVMCBO-SNVBAGLBSA-N	-1	1	333.341	0.783	10	5		ECBEMM