smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1(c2nc(=NC(=O)c3ccc([N+](=O)[O-])[n-]3)s[n-]2)CC1	ZINC000600227074	341987408	/nfs/dbraw/zinc/98/74/08/341987408.db2.gz	IIATVHPOMMDJLS-UHFFFAOYSA-N	-2	0	293.308	1.500	10	5		CDBERL
O=C([O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	ZINC000002387198	304081387	/nfs/dbraw/zinc/08/13/87/304081387.db2.gz	DYDFGNHHYHDJLU-QMMMGPOBSA-N	-2	0	253.210	1.313	10	5	in-vitro	CDBERL
Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cnoc1	ZINC000611226338	346691202	/nfs/dbraw/zinc/69/12/02/346691202.db2.gz	KBAXZMFLGGMSNS-UHFFFAOYSA-N	-2	0	299.264	1.398	10	5		CDBERL
O=C([O-])c1c(Br)cc(O)cc1[N+](=O)[O-]	ZINC000575691707	373862664	/nfs/dbraw/zinc/86/26/64/373862664.db2.gz	QDVJBMNEPGLTLW-UHFFFAOYSA-N	-2	0	262.015	1.761	10	5		CDBERL
O=C([O-])c1cc([N+](=O)[O-])cc([O-])c1Br	ZINC000575692512	373865112	/nfs/dbraw/zinc/86/51/12/373865112.db2.gz	XUPDDNRSLCETDP-UHFFFAOYSA-N	-2	0	262.015	1.761	10	5		CDBERL
O=C([O-])[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1[O-])C1CC1	ZINC000595985735	343211855	/nfs/dbraw/zinc/21/18/55/343211855.db2.gz	LIBURNRKLPYBAT-JTQLQIEISA-N	-2	0	280.236	1.350	10	5		CDBERL
O=C([O-])c1nn(-c2ccc(F)c([N+](=O)[O-])c2)cc1[O-]	ZINC000037291186	173097070	/nfs/dbraw/zinc/09/70/70/173097070.db2.gz	DJCDMOQYFAJUMI-UHFFFAOYSA-N	-2	0	267.172	1.323	10	5		CDBERL
Cc1[n-]n(-c2cccc([N+](=O)[O-])c2)c(=O)c1CC(=O)[O-]	ZINC000034972642	364385822	/nfs/dbraw/zinc/38/58/22/364385822.db2.gz	PBUIPUHQSLOWOZ-JTQLQIEISA-N	-2	0	277.236	1.408	10	5		CDBERL
O=C([O-])c1cc(Br)c([O-])cc1[N+](=O)[O-]	ZINC000575692029	373867420	/nfs/dbraw/zinc/86/74/20/373867420.db2.gz	SLIMQGQQZGDTPB-UHFFFAOYSA-N	-2	0	262.015	1.761	10	5		CDBERL
COC(=O)c1cc([N+](=O)[O-])c([O-])c(Br)c1[O-]	ZINC000095933507	292005268	/nfs/dbraw/zinc/00/52/68/292005268.db2.gz	QSXGJTSAQNPNBD-UHFFFAOYSA-N	-2	0	292.041	1.555	10	5		CDBERL
C[C@@H](Oc1ccc([N+](=O)[O-])cc1C(=O)[O-])C(=O)[O-]	ZINC000043629297	175082620	/nfs/dbraw/zinc/08/26/20/175082620.db2.gz	ZWCBAWKQLRWRLJ-RXMQYKEDSA-N	-2	0	255.182	1.145	10	5		CDBERL
Cc1cc([N-]S(=O)(=O)CC(=O)[O-])c([N+](=O)[O-])cc1C	ZINC000050439719	525285617	/nfs/dbraw/zinc/28/56/17/525285617.db2.gz	PAYIOOSNKLBLNQ-UHFFFAOYSA-N	-2	0	288.281	1.038	10	5		CDBERL
C[C@H](Oc1cc(C(=O)[O-])ccc1[N+](=O)[O-])C(=O)[O-]	ZINC000050517621	525924154	/nfs/dbraw/zinc/92/41/54/525924154.db2.gz	WVQNDGQQTCWVDB-YFKPBYRVSA-N	-2	0	255.182	1.145	10	5		CDBERL
O=[N+]([O-])c1ccc(OP(=O)([O-])[O-])c(Cl)c1	ZINC000038777485	356966067	/nfs/dbraw/zinc/96/60/67/356966067.db2.gz	IKQSNKKSCOCCOD-UHFFFAOYSA-N	-2	0	253.534	1.720	10	5		CDBERL
Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1CCC(=O)[O-]	ZINC000041084704	379325994	/nfs/dbraw/zinc/32/59/94/379325994.db2.gz	QSKKMOVAXAYOMG-NSHDSACASA-N	-2	0	291.263	1.798	10	5		CDBERL
CCC(Cc1ccc([N+](=O)[O-])cc1)(C(=O)[O-])C(=O)[O-]	ZINC000095348146	374884368	/nfs/dbraw/zinc/88/43/68/374884368.db2.gz	UCCITSTWEGGIML-UHFFFAOYSA-N	-2	0	267.237	1.703	10	5		CDBERL
O=C([O-])c1cc(Br)cc([O-])c1[N+](=O)[O-]	ZINC000575691557	373862371	/nfs/dbraw/zinc/86/23/71/373862371.db2.gz	NXCOUJNWQMLJRA-UHFFFAOYSA-N	-2	0	262.015	1.761	10	5		CDBERL
Cc1nc(C(=O)[N-]c2ccc(C(=O)[O-])cc2[N+](=O)[O-])no1	ZINC000071382368	176146321	/nfs/dbraw/zinc/14/63/21/176146321.db2.gz	LKELWHGQIPEHOQ-UHFFFAOYSA-N	-2	0	292.207	1.237	10	5		CDBERL
CC[C@H](Oc1cc(/C=C/C(=O)[O-])ccc1[N+](=O)[O-])C(=O)[O-]	ZINC000084105186	178792045	/nfs/dbraw/zinc/79/20/45/178792045.db2.gz	BJQOWWLUUGNSBD-RWCYGVJQSA-N	-2	0	295.247	1.935	10	5		CDBERL
Cc1cc([N-]S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)no1	ZINC000037326265	173127307	/nfs/dbraw/zinc/12/73/07/173127307.db2.gz	IRRDHPGSWZNWOK-UHFFFAOYSA-N	-2	0	299.264	1.398	10	5		CDBERL
O=C([O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	ZINC000006092945	304073528	/nfs/dbraw/zinc/07/35/28/304073528.db2.gz	DYDFGNHHYHDJLU-MRVPVSSYSA-N	-2	0	253.210	1.313	10	5	in-vitro	CDBERL
O=C([O-])c1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)[O-])c1	ZINC000059796788	304227609	/nfs/dbraw/zinc/22/76/09/304227609.db2.gz	KYAQAYJIAPXFLP-UHFFFAOYSA-N	-2	0	281.629	1.193	10	5		CDBERL
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccnc2)ccc1[O-]	ZINC000037326222	173127575	/nfs/dbraw/zinc/12/75/75/173127575.db2.gz	IHKIZXPABUTHIK-UHFFFAOYSA-N	-2	0	295.276	1.496	10	5		CDBERL
O=C([O-])c1cc([O-])c(Br)cc1[N+](=O)[O-]	ZINC000575692566	373866315	/nfs/dbraw/zinc/86/63/15/373866315.db2.gz	YXRDRTMMQXNDIW-UHFFFAOYSA-N	-2	0	262.015	1.761	10	5		CDBERL
O=C(N=c1cc2ccccn2[nH]1)c1cccc([O-])c1[N+](=O)[O-]	ZINC000553001760	290089391	/nfs/dbraw/zinc/08/93/91/290089391.db2.gz	PDWZJDPIKFLCJQ-UHFFFAOYSA-N	-2	0	298.258	1.622	10	5		CDBERL
CN(CCCC(=O)[O-])C(=O)c1ccc([O-])c([N+](=O)[O-])c1	ZINC000205075964	342438072	/nfs/dbraw/zinc/43/80/72/342438072.db2.gz	NLHOCGBKILCHPO-UHFFFAOYSA-N	-2	0	282.252	1.237	10	5		CDBERL
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccn2)ccc1[O-]	ZINC000037326223	173127292	/nfs/dbraw/zinc/12/72/92/173127292.db2.gz	JUOOCNBIJWVANZ-UHFFFAOYSA-N	-2	0	295.276	1.496	10	5		CDBERL
CC[C@H](Oc1ccc(/C=C/C(=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000084105102	178792314	/nfs/dbraw/zinc/79/23/14/178792314.db2.gz	CDJDHWKXLWBKMX-RWCYGVJQSA-N	-2	0	295.247	1.935	10	5		CDBERL
O=C(Nc1cc([N+](=O)[O-])ccc1[O-])c1c[n-]ncc1=O	ZINC001295972642	954777319	/nfs/dbraw/zinc/77/73/19/954777319.db2.gz	POAAUHLSZIJCSI-UHFFFAOYSA-N	-2	0	276.208	1.048	10	5		CDBERL
O=C([O-])c1cc([O-])c([N+](=O)[O-])cc1Br	ZINC000575690826	373867589	/nfs/dbraw/zinc/86/75/89/373867589.db2.gz	CLVMWAAHKHZMNJ-UHFFFAOYSA-N	-2	0	262.015	1.761	10	5		CDBERL
CCS(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1[N+](=O)[O-]	ZINC000037591848	173540158	/nfs/dbraw/zinc/54/01/58/173540158.db2.gz	YJOSFKBGOPCNIE-UHFFFAOYSA-N	-2	0	274.254	1.055	10	5		CDBERL
O=C([O-])[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1[O-])C1CC1	ZINC000595985745	343211945	/nfs/dbraw/zinc/21/19/45/343211945.db2.gz	LIBURNRKLPYBAT-SNVBAGLBSA-N	-2	0	280.236	1.350	10	5		CDBERL
O=C([O-])CCNc1ccc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000095934999	185033520	/nfs/dbraw/zinc/03/35/20/185033520.db2.gz	OBKBSPFLPJRKES-UHFFFAOYSA-N	-2	0	254.198	1.180	10	5		CDBERL
CN(Cc1n[n-]c(=O)o1)Cc1cc([O-])ccc1[N+](=O)[O-]	ZINC000595547818	343084739	/nfs/dbraw/zinc/08/47/39/343084739.db2.gz	WZTJTTCWNWMIJJ-UHFFFAOYSA-N	-2	0	280.240	1.021	10	5		CDBERL
Cc1nnc(NC(=O)c2cc([O-])ccc2[N+](=O)[O-])s1	ZINC000217316612	140163470	/nfs/dbraw/zinc/16/34/70/140163470.db2.gz	VGUNKQARELZLFH-UHFFFAOYSA-N	-2	0	280.265	1.713	10	5		CDBERL
Cc1[n-]n(-c2ccccc2[N+](=O)[O-])c(=O)c1CC(=O)[O-]	ZINC000536955112	330383111	/nfs/dbraw/zinc/38/31/11/330383111.db2.gz	TVKVEHBPZMBFNY-UHFFFAOYSA-N	-2	0	277.236	1.009	10	5		CDBERL
CC[C@H](Oc1ccc(C(=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000084103923	178791342	/nfs/dbraw/zinc/79/13/42/178791342.db2.gz	FIZXXPSAVTVPDW-QMMMGPOBSA-N	-2	0	269.209	1.535	10	5		CDBERL
C[C@@H]1CC[C@H](C(=O)[O-])N1C(=O)c1ccc([O-])c([N+](=O)[O-])c1	ZINC000593921830	342851985	/nfs/dbraw/zinc/85/19/85/342851985.db2.gz	MSUHWJOXVLAYPM-VXNVDRBHSA-N	-2	0	294.263	1.378	10	5		CDBERL
O=C([O-])c1cc([N+](=O)[O-])c([O-])cc1Br	ZINC000575436231	364967566	/nfs/dbraw/zinc/96/75/66/364967566.db2.gz	MWYWMDZVAMQANL-UHFFFAOYSA-N	-2	0	262.015	1.761	10	5		CDBERL
CCOc1cc(C(=O)[N-]c2cc([N+](=O)[O-])ccc2[O-])on1	ZINC001556080890	964992382	/nfs/dbraw/zinc/99/23/82/964992382.db2.gz	XYKLYPZJKIUGRF-UHFFFAOYSA-N	-2	0	293.235	1.939	10	5		CDBERL
Cc1cnc(C(=O)Nc2cc([N+](=O)[O-])ccc2[O-])c([O-])c1	ZINC000436663038	359066974	/nfs/dbraw/zinc/06/69/74/359066974.db2.gz	HZWQMYNVIQVULI-UHFFFAOYSA-N	-2	0	289.247	1.962	10	5		CDBERL
O=C(Nc1ncccc1[O-])c1cccc([O-])c1[N+](=O)[O-]	ZINC000343845146	152323495	/nfs/dbraw/zinc/32/34/95/152323495.db2.gz	AOUMENWVCAIHAW-UHFFFAOYSA-N	-2	0	275.220	1.653	10	5		CDBERL
O=C([O-])c1cc([O-])cc(Br)c1[N+](=O)[O-]	ZINC000575692041	373867104	/nfs/dbraw/zinc/86/71/04/373867104.db2.gz	SUNUXFALMZIUSZ-UHFFFAOYSA-N	-2	0	262.015	1.761	10	5		CDBERL
O=C([O-])Cc1cc(CC(=O)[O-])c([N+](=O)[O-])cc1Cl	ZINC000139038737	362996488	/nfs/dbraw/zinc/99/64/88/362996488.db2.gz	QWPTVHNDLOWIMQ-UHFFFAOYSA-N	-2	0	273.628	1.502	10	5		CDBERL
CN(CCCC(=O)[O-])C(=O)c1ccc([N+](=O)[O-])c([O-])c1	ZINC000344051504	152403030	/nfs/dbraw/zinc/40/30/30/152403030.db2.gz	KRQRFGZAKJHCMZ-UHFFFAOYSA-N	-2	0	282.252	1.237	10	5		CDBERL
C[C@@H](Oc1ccc(C(=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000043629207	175082317	/nfs/dbraw/zinc/08/23/17/175082317.db2.gz	OBTIGWCXIXNKMB-RXMQYKEDSA-N	-2	0	255.182	1.145	10	5		CDBERL
Cc1c([N+](=O)[O-])cccc1-n1cc([O-])c(C(=O)[O-])n1	ZINC000037291191	173097065	/nfs/dbraw/zinc/09/70/65/173097065.db2.gz	KPNPEUODNOEELC-UHFFFAOYSA-N	-2	0	263.209	1.493	10	5		CDBERL
O=C([O-])c1nn(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1[O-]	ZINC000051041462	526410805	/nfs/dbraw/zinc/41/08/05/526410805.db2.gz	YPGPTSUIAMWVIC-UHFFFAOYSA-N	-2	0	294.179	1.093	10	5		CDBERL
O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(Cl)c1[O-]	ZINC000002562563	304800933	/nfs/dbraw/zinc/80/09/33/304800933.db2.gz	VMHPZSMLWXYABA-UHFFFAOYSA-N	-2	0	253.619	1.201	10	5		CDBERL
Cc1ccc(-n2cc([O-])c(C(=O)[O-])n2)cc1[N+](=O)[O-]	ZINC000037291192	173097084	/nfs/dbraw/zinc/09/70/84/173097084.db2.gz	FAYRSFTVUMAIKF-UHFFFAOYSA-N	-2	0	263.209	1.493	10	5		CDBERL
O=C([O-])C1(CNC(=O)c2ccc([O-])c([N+](=O)[O-])c2)CCC1	ZINC000595277358	343021940	/nfs/dbraw/zinc/02/19/40/343021940.db2.gz	DFRHQCLZZYWJCA-UHFFFAOYSA-N	-2	0	294.263	1.285	10	5		CDBERL
Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1CCC(=O)[O-]	ZINC000041084705	379327233	/nfs/dbraw/zinc/32/72/33/379327233.db2.gz	QSKKMOVAXAYOMG-LLVKDONJSA-N	-2	0	291.263	1.798	10	5		CDBERL
Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1CC(=O)[O-]	ZINC000034972637	364385962	/nfs/dbraw/zinc/38/59/62/364385962.db2.gz	BZXMZJRSWVMOHQ-JTQLQIEISA-N	-2	0	277.236	1.408	10	5		CDBERL
Cc1nsc(NC(=O)c2cc([O-])ccc2[N+](=O)[O-])n1	ZINC000217316626	140164093	/nfs/dbraw/zinc/16/40/93/140164093.db2.gz	YAKNKWKFCVYIHL-UHFFFAOYSA-N	-2	0	280.265	1.713	10	5		CDBERL
O=C([O-])CCc1cc([N+](=O)[O-])c([O-])c2ncccc12	ZINC000057347177	304064093	/nfs/dbraw/zinc/06/40/93/304064093.db2.gz	UPCWOWWIYKYYSD-UHFFFAOYSA-N	-2	0	262.221	1.866	10	5		CDBERL
C[C@@H](Oc1cc(C(=O)[O-])ccc1[N+](=O)[O-])C(=O)[O-]	ZINC000050517622	525916689	/nfs/dbraw/zinc/91/66/89/525916689.db2.gz	WVQNDGQQTCWVDB-RXMQYKEDSA-N	-2	0	255.182	1.145	10	5		CDBERL
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cnoc2)ccc1[O-]	ZINC000060393602	357591443	/nfs/dbraw/zinc/59/14/43/357591443.db2.gz	SZSBDGGEYZFQLQ-UHFFFAOYSA-N	-2	0	285.237	1.089	10	5		CDBERL
O=C([O-])c1nn(-c2cc([N+](=O)[O-])ccc2F)cc1[O-]	ZINC000037291184	173096874	/nfs/dbraw/zinc/09/68/74/173096874.db2.gz	YHUCSNFQTSFBHL-UHFFFAOYSA-N	-2	0	267.172	1.323	10	5		CDBERL
O=C([O-])c1c(Br)ccc([N+](=O)[O-])c1[O-]	ZINC000575692544	373867210	/nfs/dbraw/zinc/86/72/10/373867210.db2.gz	YNBKOAGQNZOGHU-UHFFFAOYSA-N	-2	0	262.015	1.761	10	5		CDBERL
O=C(Nc1ncccc1[O-])c1cc([O-])ccc1[N+](=O)[O-]	ZINC000354610301	375734069	/nfs/dbraw/zinc/73/40/69/375734069.db2.gz	GTRQJUQDJBGBJY-UHFFFAOYSA-N	-2	0	275.220	1.653	10	5		CDBERL
C[C@H](Oc1ccc(C(=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000043629205	175082455	/nfs/dbraw/zinc/08/24/55/175082455.db2.gz	OBTIGWCXIXNKMB-YFKPBYRVSA-N	-2	0	255.182	1.145	10	5		CDBERL
Cc1ccc([N+](=O)[O-])cc1-n1cc([O-])c(C(=O)[O-])n1	ZINC000037291198	173096824	/nfs/dbraw/zinc/09/68/24/173096824.db2.gz	IKCMTPOEJHXDFE-UHFFFAOYSA-N	-2	0	263.209	1.493	10	5		CDBERL
O=C([O-])c1nn(-c2ccc(Cl)c([N+](=O)[O-])c2)cc1[O-]	ZINC000037291188	173096993	/nfs/dbraw/zinc/09/69/93/173096993.db2.gz	FCNNKFNJZLVVPC-UHFFFAOYSA-N	-2	0	283.627	1.838	10	5		CDBERL
C[C@H](Oc1ccc([N+](=O)[O-])cc1C(=O)[O-])C(=O)[O-]	ZINC000043629295	175082360	/nfs/dbraw/zinc/08/23/60/175082360.db2.gz	ZWCBAWKQLRWRLJ-YFKPBYRVSA-N	-2	0	255.182	1.145	10	5		CDBERL
COc1ccc([N+](=O)[O-])cc1-c1ncc(C(=O)[O-])c(=O)[nH]1	ZINC000616581844	358761861	/nfs/dbraw/zinc/76/18/61/358761861.db2.gz	GUINOOCBVACFLW-UHFFFAOYSA-N	-2	0	291.219	1.464	10	5		CDBERL
O=C([O-])c1c(Br)c([O-])ccc1[N+](=O)[O-]	ZINC000575692540	373867401	/nfs/dbraw/zinc/86/74/01/373867401.db2.gz	YLZXCBDYLUZTPV-UHFFFAOYSA-N	-2	0	262.015	1.761	10	5		CDBERL
Cc1[n-]n(-c2ccccc2[N+](=O)[O-])c(=O)c1CC(=O)[O-]	ZINC000034972639	364385789	/nfs/dbraw/zinc/38/57/89/364385789.db2.gz	TWMIJXOWQPQLMI-QMMMGPOBSA-N	-2	0	277.236	1.408	10	5		CDBERL
COc1cc(C(=O)[O-])c([N+](=O)[O-])cc1O[C@H](C)C(=O)[O-]	ZINC000049850886	522166258	/nfs/dbraw/zinc/16/62/58/522166258.db2.gz	XOIASJAVIUXJJP-RXMQYKEDSA-N	-2	0	285.208	1.154	10	5		CDBERL
O=C([O-])CN(CC1CC1)C(=O)c1ccc([N+](=O)[O-])c([O-])c1	ZINC000593920451	342851684	/nfs/dbraw/zinc/85/16/84/342851684.db2.gz	AABWBQKJZPBMTQ-UHFFFAOYSA-N	-2	0	294.263	1.237	10	5		CDBERL
O=C([O-])c1nn(-c2cc([N+](=O)[O-])ccc2Cl)cc1[O-]	ZINC000043493207	175057675	/nfs/dbraw/zinc/05/76/75/175057675.db2.gz	XORNWHWZVYECHB-UHFFFAOYSA-N	-2	0	283.627	1.838	10	5		CDBERL
CC[C@H](Oc1ccc([N+](=O)[O-])cc1/C=C/C(=O)[O-])C(=O)[O-]	ZINC000084105134	178792259	/nfs/dbraw/zinc/79/22/59/178792259.db2.gz	BXRCDIPXCLCHSH-YVGDHZEHSA-N	-2	0	295.247	1.935	10	5		CDBERL