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-])c1sccc1S(=O)(=O)[N-]c1ccccc1[N+](=O)[O-]	ZINC000021288964	212218036	/nfs/dbraw/zinc/21/80/36/212218036.db2.gz	JLLYPKOARIBHSX-UHFFFAOYSA-N	-2	0	328.327	2.155	10	5	in-vitro	EEBERL
O=C([O-])C(F)(F)C(F)(F)c1n[nH]c(-c2ccc([N+](=O)[O-])cc2)n1	ZINC000584617415	468907280	/nfs/dbraw/zinc/90/72/80/468907280.db2.gz	ZLVJNYQTEMEDGM-UHFFFAOYSA-N	-2	0	334.185	2.192	10	5		EEBERL
CCCc1c2oc(C(=O)[O-])cc(=O)c2cc2c(=O)cc(C(=O)[O-])oc21	ZINC000000001983	284104621	/nfs/dbraw/zinc/10/46/21/284104621.db2.gz	WEQNUNAIQXHGHB-UHFFFAOYSA-N	-2	0	344.275	2.248	10	5	in-man	EEBERL
O=C([O-])c1ccc(C(=O)[O-])c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1	ZINC000004015746	210099929	/nfs/dbraw/zinc/09/99/29/210099929.db2.gz	HGEPWMGUPXWTNX-UHFFFAOYSA-N	-2	0	330.252	2.244	10	5		EEBERL
O=C([O-])c1cc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)ccc1F	ZINC000358507340	465165755	/nfs/dbraw/zinc/16/57/55/465165755.db2.gz	KNQDAZDTYFVNGZ-UHFFFAOYSA-N	-2	0	346.317	2.294	10	5		EEBERL
O=C(Nc1ccc([O-])c([N+](=O)[O-])c1)c1n[nH]nc1-c1ccccc1	ZINC000338404668	466096816	/nfs/dbraw/zinc/09/68/16/466096816.db2.gz	DAJVHYLWIYYWDQ-UHFFFAOYSA-N	-2	0	325.284	2.338	10	5		EEBERL
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C)c(O)c1	ZINC000320918621	466615982	/nfs/dbraw/zinc/61/59/82/466615982.db2.gz	GYPYHYNYRFHFNV-UHFFFAOYSA-N	-2	0	338.341	2.418	10	5		EEBERL
Cc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)cc1C(=O)[O-]	ZINC000362125459	164577722	/nfs/dbraw/zinc/57/77/22/164577722.db2.gz	OQZVKWYDUGXQGD-UHFFFAOYSA-N	-2	0	342.354	2.464	10	5		EEBERL
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cn2)ccc1[O-]	ZINC000037326226	213140403	/nfs/dbraw/zinc/14/04/03/213140403.db2.gz	XQCOECXBTHIMDF-UHFFFAOYSA-N	-2	0	329.721	2.150	10	5		EEBERL
O=C(Nc1ccc(-n2ccc(=O)[n-]2)cc1)c1cc([O-])cc([N+](=O)[O-])c1	ZINC001586210987	1348847743	/nfs/dbraw/zinc/84/77/43/1348847743.db2.gz	DJYWANMOGHJENJ-UHFFFAOYSA-N	-2	0	340.295	2.444	10	5		EEBERL
C[C@H](NC(=O)c1ccc([N+](=O)[O-])c([O-])c1)[C@@H]1C[C@H](C(=O)[O-])C1(C)C	ZINC000594461564	468595670	/nfs/dbraw/zinc/59/56/70/468595670.db2.gz	HKCKSPZELBSONP-INTQDDNPSA-N	-2	0	336.344	2.166	10	5		EEBERL
O=C([O-])c1cc(C(=O)[O-])cc(C(=O)COc2ccc([N+](=O)[O-])cc2)c1	ZINC000059432280	202777758	/nfs/dbraw/zinc/77/77/58/202777758.db2.gz	CNVMBYHKQYLBFV-UHFFFAOYSA-N	-2	0	345.263	2.253	10	5		EEBERL
O=C([O-])c1ccc([N+](=O)[O-])cc1NS(=O)(=O)CC1CCCC1	ZINC000548527151	318394708	/nfs/dbraw/zinc/39/47/08/318394708.db2.gz	USJDKLSGQNLMSR-UHFFFAOYSA-N	-2	0	328.346	2.225	10	5		EEBERL
Cc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C(=O)[O-])s1	ZINC000387846731	467394785	/nfs/dbraw/zinc/39/47/85/467394785.db2.gz	HOPSRCMMAJEWNA-UHFFFAOYSA-N	-2	0	342.354	2.464	10	5		EEBERL
O=C([O-])Cc1cccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)c1	ZINC000361969260	466447702	/nfs/dbraw/zinc/44/77/02/466447702.db2.gz	AKRPNLRUHQNYAF-UHFFFAOYSA-N	-2	0	342.354	2.084	10	5		EEBERL
O=C([O-])c1c([N-]S(=O)(=O)c2ccsc2)cccc1[N+](=O)[O-]	ZINC000575769098	320113135	/nfs/dbraw/zinc/11/31/35/320113135.db2.gz	AKCMRIVWQLUNDF-UHFFFAOYSA-N	-2	0	328.327	2.155	10	5		EEBERL
Cc1cccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)c1C(=O)[O-]	ZINC000342272524	161052683	/nfs/dbraw/zinc/05/26/83/161052683.db2.gz	JACSETFKXJMLBE-UHFFFAOYSA-N	-2	0	342.354	2.464	10	5		EEBERL
O=C(NCCc1c(F)cc(O)cc1F)c1ccc([N+](=O)[O-])c([O-])c1	ZINC001178780942	799637446	/nfs/dbraw/zinc/63/74/46/799637446.db2.gz	PEOPAVWIVKHHRL-UHFFFAOYSA-N	-2	0	338.266	2.257	10	5		EEBERL
CCc1noc(C)c1[N-]S(=O)(=O)c1cc([N+](=O)[O-])c([O-])cc1C	ZINC000157402960	292568015	/nfs/dbraw/zinc/56/80/15/292568015.db2.gz	WCNDDMYWXDUFHR-UHFFFAOYSA-N	-2	0	341.345	2.268	10	5		EEBERL
O=C([O-])c1cc(C(=O)[O-])cc(-c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)c1	ZINC000095495381	304223811	/nfs/dbraw/zinc/22/38/11/304223811.db2.gz	VGSAMZAYKIPIPY-UHFFFAOYSA-N	-3	0	331.236	2.356	10	5		EEBERL
O=C([O-])COc1cccc(/C=C\c2ncc([N+](=O)[O-])cc2C(=O)[O-])c1	ZINC000354172383	312391767	/nfs/dbraw/zinc/39/17/67/312391767.db2.gz	PFIKUVOJVJBBKF-PLNGDYQASA-N	-2	0	344.279	2.322	10	5		EEBERL
O=C([O-])c1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccsc1	ZINC000560418181	468802640	/nfs/dbraw/zinc/80/26/40/468802640.db2.gz	MHNYXNMNKGFQDA-UHFFFAOYSA-N	-2	0	328.327	2.155	10	5		EEBERL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(C(=O)[O-])c([N+](=O)[O-])c2)c1	ZINC000095495380	304223740	/nfs/dbraw/zinc/22/37/40/304223740.db2.gz	XQLQIZJWILHDDS-UHFFFAOYSA-N	-3	0	331.236	2.356	10	5		EEBERL
O=C(N=c1nc(-c2ccccc2)[n-]s1)c1cc([O-])ccc1[N+](=O)[O-]	ZINC000431726030	314653654	/nfs/dbraw/zinc/65/36/54/314653654.db2.gz	PEXRRZZPPYQOBW-UHFFFAOYSA-N	-2	0	342.336	2.493	10	5		EEBERL
Cc1cc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C(=O)[O-])c(C)o1	ZINC000563493858	319015321	/nfs/dbraw/zinc/01/53/21/319015321.db2.gz	RPJLVHCQQQVTKE-UHFFFAOYSA-N	-2	0	340.313	2.304	10	5		EEBERL
Cc1ccsc1S(=O)(=O)[N-]c1cc([N+](=O)[O-])ccc1C(=O)[O-]	ZINC000569661153	319595754	/nfs/dbraw/zinc/59/57/54/319595754.db2.gz	XGCNFFPCQWTXOE-UHFFFAOYSA-N	-2	0	342.354	2.464	10	5		EEBERL
O=C([O-])c1cc(C(=O)[O-])cc(-c2cc([N+](=O)[O-])ccc2C(=O)[O-])c1	ZINC000095495382	304223711	/nfs/dbraw/zinc/22/37/11/304223711.db2.gz	JMUHGESXRYNTNC-UHFFFAOYSA-N	-3	0	331.236	2.356	10	5		EEBERL
O=C([O-])c1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cccs1	ZINC000062823940	462623581	/nfs/dbraw/zinc/62/35/81/462623581.db2.gz	LDSISAAMAWHOJB-UHFFFAOYSA-N	-2	0	328.327	2.155	10	5		EEBERL
Cc1cscc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc([N+](=O)[O-])c1	ZINC000439055417	315065874	/nfs/dbraw/zinc/06/58/74/315065874.db2.gz	LGBFLIXKSYKHKI-UHFFFAOYSA-N	-2	0	342.354	2.464	10	5		EEBERL
Cc1ccsc1S(=O)(=O)[N-]c1cccc([N+](=O)[O-])c1C(=O)[O-]	ZINC000548550952	318395643	/nfs/dbraw/zinc/39/56/43/318395643.db2.gz	OYGCCWHCDHCSBW-UHFFFAOYSA-N	-2	0	342.354	2.464	10	5		EEBERL
O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)cc1F	ZINC000339074535	465067535	/nfs/dbraw/zinc/06/75/35/465067535.db2.gz	AXDAUWDSVKYITA-UHFFFAOYSA-N	-2	0	346.317	2.294	10	5		EEBERL
CC(C)(C(=O)[O-])n1cc([N-]c2nc3sccn3c2[N+](=O)[O-])cn1	ZINC000595978422	469105027	/nfs/dbraw/zinc/10/50/27/469105027.db2.gz	MAEJXTNGSPBYKR-UHFFFAOYSA-N	-2	0	336.333	2.064	10	5		EEBERL
C[C@@H](NC(=O)c1ccc([N+](=O)[O-])c([O-])c1)[C@@H]1C[C@H](C(=O)[O-])C1(C)C	ZINC000594461563	468595575	/nfs/dbraw/zinc/59/55/75/468595575.db2.gz	HKCKSPZELBSONP-DVVUODLYSA-N	-2	0	336.344	2.166	10	5		EEBERL
O=C([O-])c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1C(=O)[O-]	ZINC000004595200	210229713	/nfs/dbraw/zinc/22/97/13/210229713.db2.gz	BRBGVADFRSKSDU-UHFFFAOYSA-N	-2	0	330.252	2.244	10	5		EEBERL
C[C@H](NC(=O)c1ccc([O-])c([N+](=O)[O-])c1)[C@@H]1C[C@H](C(=O)[O-])C1(C)C	ZINC000594462003	468596321	/nfs/dbraw/zinc/59/63/21/468596321.db2.gz	LWYGZNGEKJKYSA-INTQDDNPSA-N	-2	0	336.344	2.166	10	5		EEBERL
O=C([O-])Cc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)cc1	ZINC000353056073	465606836	/nfs/dbraw/zinc/60/68/36/465606836.db2.gz	UKZZOWLGLVEFED-UHFFFAOYSA-N	-2	0	342.354	2.084	10	5		EEBERL
C[C@@H](NC(=O)c1ccc([O-])c([N+](=O)[O-])c1)[C@@H]1C[C@H](C(=O)[O-])C1(C)C	ZINC000594462002	468596522	/nfs/dbraw/zinc/59/65/22/468596522.db2.gz	LWYGZNGEKJKYSA-DVVUODLYSA-N	-2	0	336.344	2.166	10	5		EEBERL
O=C([O-])c1csc(S(=O)(=O)[N-]c2ccccc2[N+](=O)[O-])c1	ZINC000035037999	213005439	/nfs/dbraw/zinc/00/54/39/213005439.db2.gz	YXIMVVDPHFVRTM-UHFFFAOYSA-N	-2	0	328.327	2.155	10	5		EEBERL
O=C([O-])c1c([N-]S(=O)(=O)c2cccc(F)c2)cccc1[N+](=O)[O-]	ZINC000548557818	318396055	/nfs/dbraw/zinc/39/60/55/318396055.db2.gz	XEKOGEFNUWAWCQ-UHFFFAOYSA-N	-2	0	340.288	2.233	10	5		EEBERL
O=C([O-])/C=C\c1cccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1	ZINC000033290886	463420575	/nfs/dbraw/zinc/42/05/75/463420575.db2.gz	XLTQPQRVDRARKQ-HJWRWDBZSA-N	-2	0	348.336	2.493	10	5		EEBERL
O=C(Nc1ccc(-n2ccc(=O)[n-]2)cc1)c1cccc([N+](=O)[O-])c1[O-]	ZINC001454282844	1107001597	/nfs/dbraw/zinc/00/15/97/1107001597.db2.gz	ZAPSYKMSLVWXCZ-UHFFFAOYSA-N	-2	0	340.295	2.444	10	5		EEBERL
O=C([O-])COc1cccc(/C=C/c2ncc([N+](=O)[O-])cc2C(=O)[O-])c1	ZINC000354172384	312391970	/nfs/dbraw/zinc/39/19/70/312391970.db2.gz	PFIKUVOJVJBBKF-SNAWJCMRSA-N	-2	0	344.279	2.322	10	5		EEBERL
O=C([O-])c1sccc1S(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1	ZINC000037370739	213141943	/nfs/dbraw/zinc/14/19/43/213141943.db2.gz	XYBAUMQGIHQBIB-UHFFFAOYSA-N	-2	0	328.327	2.155	10	5		EEBERL
O=C(Nc1ccc(-n2ccc(=O)[n-]2)cc1)c1ccc([N+](=O)[O-])c([O-])c1	ZINC001168915321	803516461	/nfs/dbraw/zinc/51/64/61/803516461.db2.gz	WDEVHMHARDRZKF-UHFFFAOYSA-N	-2	0	340.295	2.444	10	5		EEBERL
CCc1nc(C)c([N-]S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)s1	ZINC000360804666	164383580	/nfs/dbraw/zinc/38/35/80/164383580.db2.gz	XLDIDMQMLUYRRL-UHFFFAOYSA-N	-2	0	343.386	2.429	10	5		EEBERL
O=C([O-])c1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2cccc(F)c2)c1	ZINC000432191898	314685800	/nfs/dbraw/zinc/68/58/00/314685800.db2.gz	LJAUQMQBBAMJJO-UHFFFAOYSA-N	-2	0	340.288	2.233	10	5		EEBERL
Cc1cc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)ccc1C(=O)[O-]	ZINC000342958996	465416051	/nfs/dbraw/zinc/41/60/51/465416051.db2.gz	FUPFEAUKJYRALB-UHFFFAOYSA-N	-2	0	342.354	2.464	10	5		EEBERL
O=C([O-])c1ccc([N-]S(=O)(=O)c2cccs2)c([N+](=O)[O-])c1	ZINC000037388933	213143690	/nfs/dbraw/zinc/14/36/90/213143690.db2.gz	HLSFZHLCLZHOIW-UHFFFAOYSA-N	-2	0	328.327	2.155	10	5		EEBERL
O=C([O-])c1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2ccsc2)c1	ZINC000432192560	467223500	/nfs/dbraw/zinc/22/35/00/467223500.db2.gz	NRWNYWCSYCYUBZ-UHFFFAOYSA-N	-2	0	328.327	2.155	10	5		EEBERL
Cc1c([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)cccc1C(=O)[O-]	ZINC000342974306	465425775	/nfs/dbraw/zinc/42/57/75/465425775.db2.gz	WMWHQROICOTWJU-UHFFFAOYSA-N	-2	0	342.354	2.464	10	5		EEBERL
O=C(Nc1ccc(-n2ccc(=O)[n-]2)cc1)c1ccc([N+](=O)[O-])cc1[O-]	ZINC001586211747	1348847675	/nfs/dbraw/zinc/84/76/75/1348847675.db2.gz	ZPBINYZTKSACGL-UHFFFAOYSA-N	-2	0	340.295	2.444	10	5		EEBERL