smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])[C@H]1CCCN1C(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000263449116	243351222	/nfs/dbraw/zinc/35/12/22/243351222.db2.gz	RVWKUCLTRZMHFY-SNVBAGLBSA-N	-2	3	357.344	-0.051	20	5		FBBDHL
O=C([O-])[C@@H]1CCN(C(=O)C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	ZINC000263569099	243351820	/nfs/dbraw/zinc/35/18/20/243351820.db2.gz	HHPVOFPBNKIALB-SECBINFHSA-N	-2	3	357.344	-0.194	20	5		FBBDHL
O=C([O-])[C@H]1CCN(C(=O)C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	ZINC000263569100	243352526	/nfs/dbraw/zinc/35/25/26/243352526.db2.gz	HHPVOFPBNKIALB-VIFPVBQESA-N	-2	3	357.344	-0.194	20	5		FBBDHL
O=C([O-])[C@@H]1CCCN1C(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000263577779	243353207	/nfs/dbraw/zinc/35/32/07/243353207.db2.gz	RVWKUCLTRZMHFY-JTQLQIEISA-N	-2	3	357.344	-0.051	20	5		FBBDHL
COC(=O)C[C@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC)C(=O)[O-]	ZINC000264458680	243395771	/nfs/dbraw/zinc/39/57/71/243395771.db2.gz	GHLRPFABUGFNPD-QMMMGPOBSA-N	-2	3	362.316	-0.102	20	5		FBBDHL
O=C([O-])[C@@H](CCO)[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2	ZINC000274875238	484825303	/nfs/dbraw/zinc/82/53/03/484825303.db2.gz	BQFZZAKOQQYECF-SSDOTTSWSA-N	-2	3	362.316	-0.520	20	5		FBBDHL
COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@H](C(=O)[O-])[C@@H](C)O	ZINC000274875242	484554335	/nfs/dbraw/zinc/55/43/35/484554335.db2.gz	BQMBMOKCSATNTF-LDWIPMOCSA-N	-2	3	362.316	-0.506	20	5		FBBDHL
COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H](C)O	ZINC000274875244	484825918	/nfs/dbraw/zinc/82/59/18/484825918.db2.gz	BQMBMOKCSATNTF-LHLIQPBNSA-N	-2	3	362.316	-0.506	20	5		FBBDHL
COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@H](C)O	ZINC000274875246	484825378	/nfs/dbraw/zinc/82/53/78/484825378.db2.gz	BQMBMOKCSATNTF-QUBYGPBYSA-N	-2	3	362.316	-0.506	20	5		FBBDHL
COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@H](C(=O)[O-])[C@H](C)O	ZINC000274875248	484554154	/nfs/dbraw/zinc/55/41/54/484554154.db2.gz	BQMBMOKCSATNTF-WKEGUHRASA-N	-2	3	362.316	-0.506	20	5		FBBDHL
COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@H](CCO)C(=O)[O-]	ZINC000274907360	484827170	/nfs/dbraw/zinc/82/71/70/484827170.db2.gz	JOKVCNGGIUMFIT-SECBINFHSA-N	-2	3	362.316	-0.505	20	5		FBBDHL
C[C@@H](O)[C@H]([N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)[O-]	ZINC000274915516	484826896	/nfs/dbraw/zinc/82/68/96/484826896.db2.gz	LNNIKTVXNYCKGY-KBUNVGBDSA-N	-2	3	362.316	-0.522	20	5		FBBDHL
O=C([O-])[C@@H](O)CC[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2	ZINC000274949193	484827130	/nfs/dbraw/zinc/82/71/30/484827130.db2.gz	SHFMTFDWUCCKGY-QMMMGPOBSA-N	-2	3	362.316	-0.520	20	5		FBBDHL
COc1c(F)cc(S(=O)(=O)[N-]CC(=O)NCC(=O)[O-])cc1[N+](=O)[O-]	ZINC000274961791	484826727	/nfs/dbraw/zinc/82/67/27/484826727.db2.gz	AYUJANCFCAFWRN-UHFFFAOYSA-N	-2	3	365.295	-0.778	20	5		FBBDHL
COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]CC[C@H](O)C(=O)[O-]	ZINC000274970765	484545264	/nfs/dbraw/zinc/54/52/64/484545264.db2.gz	WIHRALSDLDFBCB-VIFPVBQESA-N	-2	3	362.316	-0.505	20	5		FBBDHL
O=C([O-])[C@@H]1CC(=O)N(CC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	ZINC000274992909	484826705	/nfs/dbraw/zinc/82/67/05/484826705.db2.gz	MZEQVCAJUMWYBC-SECBINFHSA-N	-2	3	357.344	-0.194	20	5		FBBDHL
O=C([O-])[C@H]1CC(=O)N(CC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	ZINC000274992912	484099028	/nfs/dbraw/zinc/09/90/28/484099028.db2.gz	MZEQVCAJUMWYBC-VIFPVBQESA-N	-2	3	357.344	-0.194	20	5		FBBDHL
O=C([O-])[C@H](CCO)[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2	ZINC000275009840	484166116	/nfs/dbraw/zinc/16/61/16/484166116.db2.gz	BQFZZAKOQQYECF-ZETCQYMHSA-N	-2	3	362.316	-0.520	20	5		FBBDHL
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][C@@H](CCC(N)=O)C(=O)[O-]	ZINC000275018179	484826762	/nfs/dbraw/zinc/82/67/62/484826762.db2.gz	CVJPTHWCGXDDCH-QMMMGPOBSA-N	-2	3	361.332	-0.400	20	5		FBBDHL
COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@H](CCC(N)=O)C(=O)[O-]	ZINC000275033222	484420715	/nfs/dbraw/zinc/42/07/15/484420715.db2.gz	FWEUFHJJVUGCSO-MRVPVSSYSA-N	-2	3	361.332	-0.400	20	5		FBBDHL
COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@@H](CCO)C(=O)[O-]	ZINC000275059592	484485942	/nfs/dbraw/zinc/48/59/42/484485942.db2.gz	JOKVCNGGIUMFIT-VIFPVBQESA-N	-2	3	362.316	-0.505	20	5		FBBDHL
COc1ccc(S(=O)(=O)[N-][C@H](CCC(N)=O)C(=O)[O-])c([N+](=O)[O-])c1	ZINC000275063670	484516500	/nfs/dbraw/zinc/51/65/00/484516500.db2.gz	KCGKOXHZYSLWIE-MRVPVSSYSA-N	-2	3	361.332	-0.400	20	5		FBBDHL
COc1ccc(S(=O)(=O)[N-][C@@H](CCC(N)=O)C(=O)[O-])c([N+](=O)[O-])c1	ZINC000275063674	484829009	/nfs/dbraw/zinc/82/90/09/484829009.db2.gz	KCGKOXHZYSLWIE-QMMMGPOBSA-N	-2	3	361.332	-0.400	20	5		FBBDHL
Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-][C@H](CN1CCOCC1)C(=O)[O-]	ZINC000275066257	484828470	/nfs/dbraw/zinc/82/84/70/484828470.db2.gz	ZXKCRBBQZVJYMN-LLVKDONJSA-N	-2	3	373.387	-0.033	20	5		FBBDHL
Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-][C@@H](CN1CCOCC1)C(=O)[O-]	ZINC000275066258	484828190	/nfs/dbraw/zinc/82/81/90/484828190.db2.gz	ZXKCRBBQZVJYMN-NSHDSACASA-N	-2	3	373.387	-0.033	20	5		FBBDHL
COc1c(F)cc(S(=O)(=O)[N-][C@H](CCO)C(=O)[O-])cc1[N+](=O)[O-]	ZINC000276762554	244084903	/nfs/dbraw/zinc/08/49/03/244084903.db2.gz	AMWMJMPUCKHWFN-MRVPVSSYSA-N	-2	3	352.296	-0.144	20	5		FBBDHL
COc1c(F)cc(S(=O)(=O)[N-][C@@H](CCO)C(=O)[O-])cc1[N+](=O)[O-]	ZINC000276762562	244086435	/nfs/dbraw/zinc/08/64/35/244086435.db2.gz	AMWMJMPUCKHWFN-QMMMGPOBSA-N	-2	3	352.296	-0.144	20	5		FBBDHL
COc1c(F)cc(S(=O)(=O)[N-][C@H](CC(N)=O)C(=O)[O-])cc1[N+](=O)[O-]	ZINC000276770632	244088815	/nfs/dbraw/zinc/08/88/15/244088815.db2.gz	BOQCLIJPUHUTAR-SSDOTTSWSA-N	-2	3	365.295	-0.651	20	5		FBBDHL
COc1c(F)cc(S(=O)(=O)[N-][C@@H](CC(N)=O)C(=O)[O-])cc1[N+](=O)[O-]	ZINC000276770635	244088966	/nfs/dbraw/zinc/08/89/66/244088966.db2.gz	BOQCLIJPUHUTAR-ZETCQYMHSA-N	-2	3	365.295	-0.651	20	5		FBBDHL
COc1ccc(S(=O)(=O)[N-]CCn2cc(C(=O)[O-])nn2)c([N+](=O)[O-])c1	ZINC000277183729	244102882	/nfs/dbraw/zinc/10/28/82/244102882.db2.gz	CRIGQEKWLIIORL-UHFFFAOYSA-N	-2	3	371.331	-0.128	20	5		FBBDHL
COc1c(F)cc(S(=O)(=O)[N-][C@H](CC(=O)[O-])C(=O)[O-])cc1[N+](=O)[O-]	ZINC000277244263	244103932	/nfs/dbraw/zinc/10/39/32/244103932.db2.gz	KTAZMQBUXCSUEE-SSDOTTSWSA-N	-3	3	366.279	-0.051	20	5		FBBDHL
COc1c(F)cc(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C(=O)[O-])cc1[N+](=O)[O-]	ZINC000277244267	244104133	/nfs/dbraw/zinc/10/41/33/244104133.db2.gz	KTAZMQBUXCSUEE-ZETCQYMHSA-N	-3	3	366.279	-0.051	20	5		FBBDHL
COc1c(F)cc(S(=O)(=O)[N-][C@H](C(=O)[O-])[C@@H](C)O)cc1[N+](=O)[O-]	ZINC000277253676	244102435	/nfs/dbraw/zinc/10/24/35/244102435.db2.gz	MDMUYDIIUDWGIK-ANLVUFKYSA-N	-2	3	352.296	-0.145	20	5		FBBDHL
COc1c(F)cc(S(=O)(=O)[N-]CC[C@H](O)C(=O)[O-])cc1[N+](=O)[O-]	ZINC000277265864	244102923	/nfs/dbraw/zinc/10/29/23/244102923.db2.gz	NWJLXDJNKRKGPW-VIFPVBQESA-N	-2	3	352.296	-0.144	20	5		FBBDHL
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CCn1cc(C(=O)[O-])nn1	ZINC000277428192	244110305	/nfs/dbraw/zinc/11/03/05/244110305.db2.gz	PVFRIYBAKWSOIE-UHFFFAOYSA-N	-2	3	371.331	-0.128	20	5		FBBDHL
COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]CCn1cc(C(=O)[O-])nn1	ZINC000277477776	244108193	/nfs/dbraw/zinc/10/81/93/244108193.db2.gz	TZSZULRLWJYJPP-UHFFFAOYSA-N	-2	3	371.331	-0.128	20	5		FBBDHL
COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]CCC(=O)NCC(=O)[O-]	ZINC000278362316	244134097	/nfs/dbraw/zinc/13/40/97/244134097.db2.gz	YNQGCOIYXZVMCW-UHFFFAOYSA-N	-2	3	361.332	-0.527	20	5		FBBDHL
O=c1nc(CC[N-]S(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)[n-]o1	ZINC000279324534	244160586	/nfs/dbraw/zinc/16/05/86/244160586.db2.gz	GPEODCOYZYIOLI-UHFFFAOYSA-N	-2	3	372.315	-0.437	20	5		FBBDHL
COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]CCc1nc(=O)o[n-]1	ZINC000290027689	484053374	/nfs/dbraw/zinc/05/33/74/484053374.db2.gz	BOXBQKDMUIZCPC-UHFFFAOYSA-N	-2	3	372.315	-0.421	20	5		FBBDHL
COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CCc1nc(=O)o[n-]1	ZINC000290029366	484052675	/nfs/dbraw/zinc/05/26/75/484052675.db2.gz	BSOATBZUIBHSOC-UHFFFAOYSA-N	-2	3	372.315	-0.421	20	5		FBBDHL
COc1c(F)cc(S(=O)(=O)[N-]CCc2nc(=O)o[n-]2)cc1[N+](=O)[O-]	ZINC000290137210	244380556	/nfs/dbraw/zinc/38/05/56/244380556.db2.gz	MHRZIYBYECIBJF-UHFFFAOYSA-N	-2	3	362.295	-0.060	20	5		FBBDHL
COC(=O)C[C@@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC)C(=O)[O-]	ZINC000294268990	484002817	/nfs/dbraw/zinc/00/28/17/484002817.db2.gz	GHLRPFABUGFNPD-MRVPVSSYSA-N	-2	3	362.316	-0.102	20	5		FBBDHL
COC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC)C(=O)[O-]	ZINC000294375338	484026289	/nfs/dbraw/zinc/02/62/89/484026289.db2.gz	LFRCCMCGVZOLOM-MRVPVSSYSA-N	-2	3	362.316	-0.102	20	5		FBBDHL
COC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-])C(=O)[O-]	ZINC000294432501	485333799	/nfs/dbraw/zinc/33/37/99/485333799.db2.gz	NWEXCDZADFLPQI-MRVPVSSYSA-N	-2	3	362.316	-0.102	20	5		FBBDHL
COC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-])C(=O)[O-]	ZINC000298112535	484729219	/nfs/dbraw/zinc/72/92/19/484729219.db2.gz	NWEXCDZADFLPQI-QMMMGPOBSA-N	-2	3	362.316	-0.102	20	5		FBBDHL
COC(=O)C[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC)C(=O)[O-]	ZINC000298850527	484667974	/nfs/dbraw/zinc/66/79/74/484667974.db2.gz	LFRCCMCGVZOLOM-QMMMGPOBSA-N	-2	3	362.316	-0.102	20	5		FBBDHL
NC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)[O-]	ZINC000318498320	484821375	/nfs/dbraw/zinc/82/13/75/484821375.db2.gz	DULZZFDRKUGAFC-SSDOTTSWSA-N	-2	3	351.724	-0.145	20	5		FBBDHL
O=C([O-])Cn1cc(C[N-]S(=O)(=O)Cc2ccccc2[N+](=O)[O-])nn1	ZINC000325402727	483963876	/nfs/dbraw/zinc/96/38/76/483963876.db2.gz	HIIKXZLNQMCLNA-UHFFFAOYSA-N	-2	3	355.332	-0.110	20	5		FBBDHL
O=C([O-])Cn1cc(C[N-]S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)nn1	ZINC000325459899	483969347	/nfs/dbraw/zinc/96/93/47/483969347.db2.gz	ARCQMZCOHMKYQU-UHFFFAOYSA-N	-2	3	355.332	-0.110	20	5		FBBDHL
COc1ccc(S(=O)(=O)[N-]Cc2cn(CC(=O)[O-])nn2)c([N+](=O)[O-])c1	ZINC000327364452	484615548	/nfs/dbraw/zinc/61/55/48/484615548.db2.gz	JNOSITDAWOENGO-UHFFFAOYSA-N	-2	3	371.331	-0.242	20	5		FBBDHL
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]Cc1cn(CC(=O)[O-])nn1	ZINC000327425867	484495777	/nfs/dbraw/zinc/49/57/77/484495777.db2.gz	CQBPQJNNBIMGMN-UHFFFAOYSA-N	-2	3	371.331	-0.242	20	5		FBBDHL
O=C1[N-]C(=O)C2(CCN(S(=O)(=O)c3ccc([O-])c([N+](=O)[O-])c3)CC2)N1	ZINC000327452392	483892282	/nfs/dbraw/zinc/89/22/82/483892282.db2.gz	XOGYWCRNVLKLAS-UHFFFAOYSA-N	-2	3	370.343	-0.337	20	5		FBBDHL
COc1c(F)cc(S(=O)(=O)[N-]C2(C(=O)[O-])COC2)cc1[N+](=O)[O-]	ZINC000365154414	245214249	/nfs/dbraw/zinc/21/42/49/245214249.db2.gz	GCPZMOJZBHXRMF-UHFFFAOYSA-N	-2	3	350.280	-0.126	20	5		FBBDHL
O=C([O-])[C@@]1([N-]S(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)CCOC1	ZINC000370314033	484748151	/nfs/dbraw/zinc/74/81/51/484748151.db2.gz	LPLJHIJZKYKYFH-CYBMUJFWSA-N	-2	3	374.327	-0.112	20	5		FBBDHL
O=C([O-])[C@]1([N-]S(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)CCOC1	ZINC000370314034	484749878	/nfs/dbraw/zinc/74/98/78/484749878.db2.gz	LPLJHIJZKYKYFH-ZDUSSCGKSA-N	-2	3	374.327	-0.112	20	5		FBBDHL
O=C([O-])C1([N-]S(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)COC1	ZINC000372263162	484770329	/nfs/dbraw/zinc/77/03/29/484770329.db2.gz	UZMBTCLXTDJZDW-UHFFFAOYSA-N	-2	3	360.300	-0.502	20	5		FBBDHL
O=C([O-])CNC(=O)C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl	ZINC000387068853	484392146	/nfs/dbraw/zinc/39/21/46/484392146.db2.gz	QKCSKTCSXBJABP-UHFFFAOYSA-N	-2	3	351.724	-0.273	20	5		FBBDHL
COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]Cc1cn(CC(=O)[O-])nn1	ZINC000392716677	484864530	/nfs/dbraw/zinc/86/45/30/484864530.db2.gz	XFJACDYINZTEDV-UHFFFAOYSA-N	-2	3	371.331	-0.242	20	5		FBBDHL
CN(C)C(=O)NCC[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1[N+](=O)[O-]	ZINC000414320492	484175842	/nfs/dbraw/zinc/17/58/42/484175842.db2.gz	PNHKRGZELVQNTC-UHFFFAOYSA-N	-2	3	360.348	-0.158	20	5		FBBDHL
COC(=O)[C@@H](C[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1[N+](=O)[O-])OC	ZINC000414330996	484175659	/nfs/dbraw/zinc/17/56/59/484175659.db2.gz	CQHIDWMXISKHJC-SECBINFHSA-N	-2	3	362.316	-0.241	20	5		FBBDHL
COC(=O)[C@H](C[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1[N+](=O)[O-])OC	ZINC000414331001	484176190	/nfs/dbraw/zinc/17/61/90/484176190.db2.gz	CQHIDWMXISKHJC-VIFPVBQESA-N	-2	3	362.316	-0.241	20	5		FBBDHL
CN(CCC(=O)[O-])C(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000414627786	483619815	/nfs/dbraw/zinc/61/98/15/483619815.db2.gz	MCOCKDLFBQWPOK-UHFFFAOYSA-N	-2	3	374.375	-0.011	20	5		FBBDHL
O=C([O-])CCNC(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000414634983	483627181	/nfs/dbraw/zinc/62/71/81/483627181.db2.gz	ZBOUEHGVAJXQFL-UHFFFAOYSA-N	-2	3	360.348	-0.353	20	5		FBBDHL
COCCNC(=O)C[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1[N+](=O)[O-]	ZINC000514732643	483890863	/nfs/dbraw/zinc/89/08/63/483890863.db2.gz	CGMJHPOIFANENG-UHFFFAOYSA-N	-2	3	361.332	-0.666	20	5		FBBDHL
O=C([O-])c1ccc(S(=O)(=O)[N-][C@@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1	ZINC000518778380	483447383	/nfs/dbraw/zinc/44/73/83/483447383.db2.gz	LWYDVTNKDRCFGJ-MRVPVSSYSA-N	-2	3	364.357	-0.242	20	5		FBBDHL
O=C([O-])c1ccc(S(=O)(=O)[N-][C@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1	ZINC000518778381	483447453	/nfs/dbraw/zinc/44/74/53/483447453.db2.gz	LWYDVTNKDRCFGJ-QMMMGPOBSA-N	-2	3	364.357	-0.242	20	5		FBBDHL
Cn1cnc(S(=O)(=O)[N-]CC(=O)Nc2cc([N+](=O)[O-])ccc2[O-])c1	ZINC000534802772	484821222	/nfs/dbraw/zinc/82/12/22/484821222.db2.gz	CXSAAUIVOIPHQW-UHFFFAOYSA-N	-2	3	355.332	-0.049	20	5		FBBDHL
Cc1ccc(S(=O)(=O)[N-][C@H](CN2CCOCC2)C(=O)[O-])c([N+](=O)[O-])c1	ZINC000547881951	484931556	/nfs/dbraw/zinc/93/15/56/484931556.db2.gz	OULVRFKHOPKNPU-LLVKDONJSA-N	-2	3	373.387	-0.033	20	5		FBBDHL
Cc1ccc(S(=O)(=O)[N-][C@@H](CN2CCOCC2)C(=O)[O-])c([N+](=O)[O-])c1	ZINC000547881952	484931488	/nfs/dbraw/zinc/93/14/88/484931488.db2.gz	OULVRFKHOPKNPU-NSHDSACASA-N	-2	3	373.387	-0.033	20	5		FBBDHL
COC[C@@H]([N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)[O-]	ZINC000547888423	484947732	/nfs/dbraw/zinc/94/77/32/484947732.db2.gz	IYDWPPPAUFNXHQ-SSDOTTSWSA-N	-2	3	362.316	-0.256	20	5		FBBDHL
COC[C@H]([N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)[O-]	ZINC000547888424	484947347	/nfs/dbraw/zinc/94/73/47/484947347.db2.gz	IYDWPPPAUFNXHQ-ZETCQYMHSA-N	-2	3	362.316	-0.256	20	5		FBBDHL
O=C([O-])Cn1cc(C[N-]S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)nn1	ZINC000547935162	485139552	/nfs/dbraw/zinc/13/95/52/485139552.db2.gz	UDJSWDHAVXHPOL-UHFFFAOYSA-N	-2	3	355.332	-0.110	20	5		FBBDHL
COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]CCOCC(=O)[O-]	ZINC000547937911	485139283	/nfs/dbraw/zinc/13/92/83/485139283.db2.gz	QKJLLQVATKQNCN-UHFFFAOYSA-N	-2	3	362.316	-0.239	20	5		FBBDHL
CO[C@@H](C[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)[O-]	ZINC000548214889	485297261	/nfs/dbraw/zinc/29/72/61/485297261.db2.gz	YUFBIJHFNWIPNM-JTQLQIEISA-N	-2	3	362.316	-0.256	20	5		FBBDHL
CO[C@H](C[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)[O-]	ZINC000548214890	485295816	/nfs/dbraw/zinc/29/58/16/485295816.db2.gz	YUFBIJHFNWIPNM-SNVBAGLBSA-N	-2	3	362.316	-0.256	20	5		FBBDHL
Cc1sc(S(=O)(=O)[N-][C@@H](CCC(N)=O)C(=O)[O-])cc1[N+](=O)[O-]	ZINC000548235980	485299454	/nfs/dbraw/zinc/29/94/54/485299454.db2.gz	RESUNUYCIYEZMB-LURJTMIESA-N	-2	3	351.362	-0.038	20	5		FBBDHL
O=C([O-])COCC[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2	ZINC000548267286	485272155	/nfs/dbraw/zinc/27/21/55/485272155.db2.gz	AIJRZCZNOWKNIH-UHFFFAOYSA-N	-2	3	362.316	-0.255	20	5		FBBDHL
COC(=O)[C@@H](C[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1[N+](=O)[O-])OC	ZINC000563231253	484403135	/nfs/dbraw/zinc/40/31/35/484403135.db2.gz	DPKREXHOHVMPSF-SECBINFHSA-N	-2	3	362.316	-0.241	20	5		FBBDHL
COC(=O)[C@H](C[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1[N+](=O)[O-])OC	ZINC000563231258	484403462	/nfs/dbraw/zinc/40/34/62/484403462.db2.gz	DPKREXHOHVMPSF-VIFPVBQESA-N	-2	3	362.316	-0.241	20	5		FBBDHL
O=C([O-])c1cccc(S(=O)(=O)[N-][C@@H]2CCS(=O)(=O)C2)c1[N+](=O)[O-]	ZINC000565060811	484412725	/nfs/dbraw/zinc/41/27/25/484412725.db2.gz	OHEVFPJJPVDVCO-SSDOTTSWSA-N	-2	3	364.357	-0.242	20	5		FBBDHL
O=C([O-])c1cccc(S(=O)(=O)[N-][C@H]2CCS(=O)(=O)C2)c1[N+](=O)[O-]	ZINC000565060812	484412794	/nfs/dbraw/zinc/41/27/94/484412794.db2.gz	OHEVFPJJPVDVCO-ZETCQYMHSA-N	-2	3	364.357	-0.242	20	5		FBBDHL
CN(C)C(=O)NCC[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1[N+](=O)[O-]	ZINC000565060994	483951634	/nfs/dbraw/zinc/95/16/34/483951634.db2.gz	KSVBNOSSOZZNDK-UHFFFAOYSA-N	-2	3	360.348	-0.158	20	5		FBBDHL
O=C([O-])c1ccc([N+](=O)[O-])c(S(=O)(=O)[N-][C@@H]2CCS(=O)(=O)C2)c1	ZINC000565838131	484418005	/nfs/dbraw/zinc/41/80/05/484418005.db2.gz	WCOPXQAJBTYEDR-MRVPVSSYSA-N	-2	3	364.357	-0.242	20	5		FBBDHL
O=C([O-])c1ccc([N+](=O)[O-])c(S(=O)(=O)[N-][C@H]2CCS(=O)(=O)C2)c1	ZINC000565838133	484418861	/nfs/dbraw/zinc/41/88/61/484418861.db2.gz	WCOPXQAJBTYEDR-QMMMGPOBSA-N	-2	3	364.357	-0.242	20	5		FBBDHL
COC(=O)[C@@H](C[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1[N+](=O)[O-])OC	ZINC000568007476	483829955	/nfs/dbraw/zinc/82/99/55/483829955.db2.gz	NLBOLZJHZNXJOU-MRVPVSSYSA-N	-2	3	362.316	-0.241	20	5		FBBDHL
COC(=O)[C@H](C[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1[N+](=O)[O-])OC	ZINC000568007477	483830040	/nfs/dbraw/zinc/83/00/40/483830040.db2.gz	NLBOLZJHZNXJOU-QMMMGPOBSA-N	-2	3	362.316	-0.241	20	5		FBBDHL
CN(C)C(=O)NCC[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1[N+](=O)[O-]	ZINC000570574486	484207927	/nfs/dbraw/zinc/20/79/27/484207927.db2.gz	MHZNXHXISFMCJG-UHFFFAOYSA-N	-2	3	360.348	-0.158	20	5		FBBDHL
Cn1cnc(S(=O)(=O)[N-]CC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)c1	ZINC000580656246	484235883	/nfs/dbraw/zinc/23/58/83/484235883.db2.gz	SUJDJKVOUQIPAA-UHFFFAOYSA-N	-2	3	355.332	-0.049	20	5		FBBDHL
O=C([O-])c1ccc(S(=O)(=O)[N-]CCN2CCOCC2)c([N+](=O)[O-])c1	ZINC000580895488	484238728	/nfs/dbraw/zinc/23/87/28/484238728.db2.gz	CBZBEFHWIMUSAF-UHFFFAOYSA-N	-2	3	359.360	-0.097	20	5		FBBDHL
COc1ccc(S(=O)(=O)[N-]CCC(=O)NCC(=O)[O-])c([N+](=O)[O-])c1	ZINC000581409100	484244133	/nfs/dbraw/zinc/24/41/33/484244133.db2.gz	IEWQQIKYCDXQNF-UHFFFAOYSA-N	-2	3	361.332	-0.527	20	5		FBBDHL
COCCNC(=O)C[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1[N+](=O)[O-]	ZINC000581888024	484253237	/nfs/dbraw/zinc/25/32/37/484253237.db2.gz	NGVPNABONWRBDF-UHFFFAOYSA-N	-2	3	361.332	-0.666	20	5		FBBDHL
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CCC(=O)NCC(=O)[O-]	ZINC000583792117	483422671	/nfs/dbraw/zinc/42/26/71/483422671.db2.gz	UKDDRACFWQAJBV-UHFFFAOYSA-N	-2	3	361.332	-0.527	20	5		FBBDHL
Cc1sc(S(=O)(=O)[N-]CCC(=O)NCC(=O)[O-])cc1[N+](=O)[O-]	ZINC000583974208	483424965	/nfs/dbraw/zinc/42/49/65/483424965.db2.gz	XOKYUCFPCFEPKR-UHFFFAOYSA-N	-2	3	351.362	-0.166	20	5		FBBDHL
O=C([O-])C1(C(=O)NCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	ZINC000584533061	483528240	/nfs/dbraw/zinc/52/82/40/483528240.db2.gz	OZFSLFTWEJPXPV-UHFFFAOYSA-N	-2	3	357.344	-0.146	20	5		FBBDHL
O=C([O-])[C@@H]1COCCN1C(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000590844971	484756328	/nfs/dbraw/zinc/75/63/28/484756328.db2.gz	LSADSHCDNIEBBX-JTQLQIEISA-N	-2	3	373.343	-0.815	20	5		FBBDHL
O=C([O-])[C@H]1COCCN1C(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000590844974	484756428	/nfs/dbraw/zinc/75/64/28/484756428.db2.gz	LSADSHCDNIEBBX-SNVBAGLBSA-N	-2	3	373.343	-0.815	20	5		FBBDHL
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000592993089	485037552	/nfs/dbraw/zinc/03/75/52/485037552.db2.gz	SFRPFCNYXQYQNM-RKDXNWHRSA-N	-2	3	357.344	-0.290	20	5		FBBDHL
COCCNC(=O)C[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1[N+](=O)[O-]	ZINC000593314158	485093615	/nfs/dbraw/zinc/09/36/15/485093615.db2.gz	MUTALMSNAXVGHU-UHFFFAOYSA-N	-2	3	361.332	-0.666	20	5		FBBDHL
C[C@H](CNC(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)[O-]	ZINC000594528063	485299368	/nfs/dbraw/zinc/29/93/68/485299368.db2.gz	JLHYWINVKMXTGG-SECBINFHSA-N	-2	3	374.375	-0.107	20	5		FBBDHL
C[C@@H](CNC(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)[O-]	ZINC000594528064	485299360	/nfs/dbraw/zinc/29/93/60/485299360.db2.gz	JLHYWINVKMXTGG-VIFPVBQESA-N	-2	3	374.375	-0.107	20	5		FBBDHL
O=C([O-])[C@@H]1OCC[C@@H]1[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2	ZINC000594719020	483933185	/nfs/dbraw/zinc/93/31/85/483933185.db2.gz	HGNQCPGJWHUULW-JVXZTZIISA-N	-2	3	374.327	-0.114	20	5		FBBDHL
O=C1[N-]C(=O)[C@]2(CCC[C@@H]2C[N-]S(=O)(=O)c2ncccc2[N+](=O)[O-])N1	ZINC000594757730	483941164	/nfs/dbraw/zinc/94/11/64/483941164.db2.gz	PJYVJHCIUBWYLZ-AMIZOPFISA-N	-2	3	369.359	-0.354	20	5		FBBDHL
O=C1[N-]C(=O)[C@]2(CCC[C@H]2C[N-]S(=O)(=O)c2ncccc2[N+](=O)[O-])N1	ZINC000594757753	483941391	/nfs/dbraw/zinc/94/13/91/483941391.db2.gz	PJYVJHCIUBWYLZ-ISVAXAHUSA-N	-2	3	369.359	-0.354	20	5		FBBDHL
O=C1[N-]C(=O)[C@@]2(CCC[C@@H]2C[N-]S(=O)(=O)c2ncccc2[N+](=O)[O-])N1	ZINC000594757757	483940748	/nfs/dbraw/zinc/94/07/48/483940748.db2.gz	PJYVJHCIUBWYLZ-OQPBUACISA-N	-2	3	369.359	-0.354	20	5		FBBDHL
O=C1[N-]C(=O)[C@@]2(CCC[C@H]2C[N-]S(=O)(=O)c2ncccc2[N+](=O)[O-])N1	ZINC000594757761	483940879	/nfs/dbraw/zinc/94/08/79/483940879.db2.gz	PJYVJHCIUBWYLZ-SDBXPKJASA-N	-2	3	369.359	-0.354	20	5		FBBDHL
O=C([O-])[C@@]1(NC(=O)C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])CCOC1	ZINC000595997906	484129545	/nfs/dbraw/zinc/12/95/45/484129545.db2.gz	QUQORXXRZAAWAD-CYBMUJFWSA-N	-2	3	373.343	-0.767	20	5		FBBDHL
O=C([O-])[C@]1(NC(=O)C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])CCOC1	ZINC000595997907	484128659	/nfs/dbraw/zinc/12/86/59/484128659.db2.gz	QUQORXXRZAAWAD-ZDUSSCGKSA-N	-2	3	373.343	-0.767	20	5		FBBDHL
O=C([O-])C1CN(C(=O)NCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	ZINC000598680641	483529957	/nfs/dbraw/zinc/52/99/57/483529957.db2.gz	BRAULBBRLBKBCC-UHFFFAOYSA-N	-2	3	372.359	-0.401	20	5		FBBDHL
COc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]Cc1cn(CC(=O)[O-])nn1	ZINC000619470765	484596064	/nfs/dbraw/zinc/59/60/64/484596064.db2.gz	PDZVBIBCSAZVEV-UHFFFAOYSA-N	-2	3	371.331	-0.242	20	5		FBBDHL
COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@]1(C(=O)[O-])CCOC1	ZINC000619708993	484733713	/nfs/dbraw/zinc/73/37/13/484733713.db2.gz	MENMMGFUXJMHFD-CYBMUJFWSA-N	-2	3	374.327	-0.097	20	5		FBBDHL
COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@@]1(C(=O)[O-])CCOC1	ZINC000619708994	484733782	/nfs/dbraw/zinc/73/37/82/484733782.db2.gz	MENMMGFUXJMHFD-ZDUSSCGKSA-N	-2	3	374.327	-0.097	20	5		FBBDHL
CCn1cc(S(=O)(=O)[N-]c2n[nH]cc2-c2nnn[n-]2)c([N+](=O)[O-])n1	ZINC000825804898	608306842	/nfs/dbraw/zinc/30/68/42/608306842.db2.gz	JPKYTGUHOPZWPL-UHFFFAOYSA-N	-2	3	354.312	-0.485	20	5		FBBDHL
Cc1nc(C[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nn[n-]n2)no1	ZINC000826326270	607647493	/nfs/dbraw/zinc/64/74/93/607647493.db2.gz	IKKKILRVJBEJMI-UHFFFAOYSA-N	-2	3	366.319	-0.055	20	5		FBBDHL
Cc1nc(C[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nnn[n-]2)no1	ZINC000826326270	607647492	/nfs/dbraw/zinc/64/74/92/607647492.db2.gz	IKKKILRVJBEJMI-UHFFFAOYSA-N	-2	3	366.319	-0.055	20	5		FBBDHL
Cc1nonc1C[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1	ZINC000826340202	607651812	/nfs/dbraw/zinc/65/18/12/607651812.db2.gz	MQTHTPDPXDXGCN-UHFFFAOYSA-N	-2	3	366.319	-0.055	20	5		FBBDHL
Cc1nonc1C[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nnn[n-]1	ZINC000826340202	607651809	/nfs/dbraw/zinc/65/18/09/607651809.db2.gz	MQTHTPDPXDXGCN-UHFFFAOYSA-N	-2	3	366.319	-0.055	20	5		FBBDHL
O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])nc1)c1c[nH]c(-c2nn[n-]n2)c1	ZINC000826450610	661110874	/nfs/dbraw/zinc/11/08/74/661110874.db2.gz	UJVQQBYXHMHBGA-UHFFFAOYSA-N	-2	3	364.303	-0.383	20	5		FBBDHL
O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])nc1)c1c[nH]c(-c2nnn[n-]2)c1	ZINC000826450610	661110872	/nfs/dbraw/zinc/11/08/72/661110872.db2.gz	UJVQQBYXHMHBGA-UHFFFAOYSA-N	-2	3	364.303	-0.383	20	5		FBBDHL
O=C([O-])C[C@H](C(=O)Oc1ncc([N+](=O)[O-])c2nc[n-]c21)[C@@H](O)C(=O)[O-]	ZINC001227692181	845857027	/nfs/dbraw/zinc/85/70/27/845857027.db2.gz	VMOWPBMXWKRNAS-AJAUBTJJSA-N	-3	3	354.231	-0.692	20	5		FBBDHL
O=C([O-])C[C@H](C(=O)Oc1ncc([N+](=O)[O-])c2[n-]cnc21)[C@@H](O)C(=O)[O-]	ZINC001227692181	845857021	/nfs/dbraw/zinc/85/70/21/845857021.db2.gz	VMOWPBMXWKRNAS-AJAUBTJJSA-N	-3	3	354.231	-0.692	20	5		FBBDHL
O=C([O-])C[C@@H](C(=O)Oc1ncc([N+](=O)[O-])c2nc[n-]c21)[C@@H](O)C(=O)[O-]	ZINC001227692182	845856984	/nfs/dbraw/zinc/85/69/84/845856984.db2.gz	VMOWPBMXWKRNAS-ALFREKQPSA-N	-3	3	354.231	-0.692	20	5		FBBDHL
O=C([O-])C[C@@H](C(=O)Oc1ncc([N+](=O)[O-])c2[n-]cnc21)[C@@H](O)C(=O)[O-]	ZINC001227692182	845856981	/nfs/dbraw/zinc/85/69/81/845856981.db2.gz	VMOWPBMXWKRNAS-ALFREKQPSA-N	-3	3	354.231	-0.692	20	5		FBBDHL
O=C([O-])C[C@H](C(=O)Oc1ncc([N+](=O)[O-])c2nc[n-]c21)[C@H](O)C(=O)[O-]	ZINC001227692183	845857321	/nfs/dbraw/zinc/85/73/21/845857321.db2.gz	VMOWPBMXWKRNAS-IGJIYHIXSA-N	-3	3	354.231	-0.692	20	5		FBBDHL
O=C([O-])C[C@H](C(=O)Oc1ncc([N+](=O)[O-])c2[n-]cnc21)[C@H](O)C(=O)[O-]	ZINC001227692183	845857309	/nfs/dbraw/zinc/85/73/09/845857309.db2.gz	VMOWPBMXWKRNAS-IGJIYHIXSA-N	-3	3	354.231	-0.692	20	5		FBBDHL
O=C([O-])C[C@@H](C(=O)Oc1ncc([N+](=O)[O-])c2nc[n-]c21)[C@H](O)C(=O)[O-]	ZINC001227692184	845857478	/nfs/dbraw/zinc/85/74/78/845857478.db2.gz	VMOWPBMXWKRNAS-MOFOKWOHSA-N	-3	3	354.231	-0.692	20	5		FBBDHL
O=C([O-])C[C@@H](C(=O)Oc1ncc([N+](=O)[O-])c2[n-]cnc21)[C@H](O)C(=O)[O-]	ZINC001227692184	845857467	/nfs/dbraw/zinc/85/74/67/845857467.db2.gz	VMOWPBMXWKRNAS-MOFOKWOHSA-N	-3	3	354.231	-0.692	20	5		FBBDHL