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(COc2ccccc2P(=O)([O-])[O-])cc1	ZINC000009340400	406807955	/nfs/dbraw/zinc/80/79/55/406807955.db2.gz	DUBNPBNZJFQPSG-UHFFFAOYSA-N	-2	0	309.214	1.977	50	5		DDBARL
CC1=C(C(=O)[O-])C(c2cccc([N+](=O)[O-])c2)C(C(=O)[O-])=C(C)N1	ZINC000022008124	406889609	/nfs/dbraw/zinc/88/96/09/406889609.db2.gz	TZDPJNSHSWMCPN-UHFFFAOYSA-N	-2	0	318.285	1.999	50	5		DDBARL
CCOc1cc([C@@H]2N[C@H](C(=O)[O-])CS2)cc([N+](=O)[O-])c1[O-]	ZINC000000035014	406614425	/nfs/dbraw/zinc/61/44/25/406614425.db2.gz	QPACWPZFGHPYJU-WRWORJQWSA-N	-2	0	314.319	1.487	50	5		DDBARL
CCOc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1	ZINC000005080940	190621087	/nfs/dbraw/zinc/62/10/87/190621087.db2.gz	QXTODIVXWYTHGZ-VMPITWQZSA-N	-2	0	303.274	1.953	50	5		DDBARL
COc1cc(C(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC	ZINC000015085131	406879667	/nfs/dbraw/zinc/87/96/67/406879667.db2.gz	YMKNYHIMOZLIIG-UHFFFAOYSA-N	-2	0	313.262	1.645	50	5		DDBARL
O=C([O-])c1nsnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	ZINC000016310524	304285706	/nfs/dbraw/zinc/28/57/06/304285706.db2.gz	JONWSENZLGMJEK-UHFFFAOYSA-N	-2	0	312.219	1.425	50	5		DDBARL
CCOc1cc([C@H]2N[C@@H](C(=O)[O-])CS2)cc([N+](=O)[O-])c1[O-]	ZINC000000035011	406615991	/nfs/dbraw/zinc/61/59/91/406615991.db2.gz	QPACWPZFGHPYJU-HQJQHLMTSA-N	-2	0	314.319	1.487	50	5		DDBARL
O=C([O-])C[C@H]([N-]C(=O)C(F)(F)F)c1cccc([N+](=O)[O-])c1	ZINC000002566324	406691431	/nfs/dbraw/zinc/69/14/31/406691431.db2.gz	UVKVNSCEPDKRMP-QMMMGPOBSA-N	-2	0	306.196	1.789	50	5		DDBARL
O=C([O-])CC[C@@H](Nc1sc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000005369337	304058345	/nfs/dbraw/zinc/05/83/45/304058345.db2.gz	OGBMJLZFOXXKAR-SCSAIBSYSA-N	-2	0	319.251	1.294	50	5		DDBARL
O=C([O-])C[C@H]([N-]C(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1	ZINC000002581752	406689638	/nfs/dbraw/zinc/68/96/38/406689638.db2.gz	OJABKAZQBHGKTP-QMMMGPOBSA-N	-2	0	306.196	1.789	50	5		DDBARL
O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)[O-])cc2c1[O-]	ZINC000001673026	406674420	/nfs/dbraw/zinc/67/44/20/406674420.db2.gz	FCQJEPASRCXVCB-UHFFFAOYSA-N	-2	0	314.231	1.609	50	5	in-vitro	DDBARL
O=C([O-])c1nccnc1C(=O)Nc1cc([N+](=O)[O-])ccc1[O-]	ZINC000003141791	406710397	/nfs/dbraw/zinc/71/03/97/406710397.db2.gz	SPWYZRUGDQLEMW-UHFFFAOYSA-N	-2	0	304.218	1.041	50	5		DDBARL
O=C([O-])C[C@@H]([N-]C(=O)C(F)(F)F)c1cccc([N+](=O)[O-])c1	ZINC000003169134	406714355	/nfs/dbraw/zinc/71/43/55/406714355.db2.gz	UVKVNSCEPDKRMP-MRVPVSSYSA-N	-2	0	306.196	1.789	50	5		DDBARL
COc1cccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)c1OC	ZINC000009010353	406800372	/nfs/dbraw/zinc/80/03/72/406800372.db2.gz	CVLULYRPLFJFRB-SREVYHEPSA-N	-2	0	319.273	1.571	50	5		DDBARL
CCOc1cc([C@@H]2N[C@@H](C(=O)[O-])CS2)cc([N+](=O)[O-])c1[O-]	ZINC000000035012	406616642	/nfs/dbraw/zinc/61/66/42/406616642.db2.gz	QPACWPZFGHPYJU-RDDDGLTNSA-N	-2	0	314.319	1.487	50	5		DDBARL
Nc1c(=O)cc2oc3cccc(C(=O)[O-])c3nc-2c1C(=O)[O-]	ZINC000004096852	406724582	/nfs/dbraw/zinc/72/45/82/406724582.db2.gz	FSBKJYLVDRVPTK-UHFFFAOYSA-N	-2	0	300.226	1.271	50	5	endogenous,in-man	DDBARL
COc1ccc(OC)c(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)c1	ZINC000013482071	181854814	/nfs/dbraw/zinc/85/48/14/181854814.db2.gz	UTNWYYIFHLOKJK-ZZXKWVIFSA-N	-2	0	319.273	1.571	50	5		DDBARL
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1O	ZINC000009234906	406805555	/nfs/dbraw/zinc/80/55/55/406805555.db2.gz	BWUXDNBZWJELLD-GQCTYLIASA-N	-2	0	319.273	1.658	50	5		DDBARL
COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1OC	ZINC000013482066	406863559	/nfs/dbraw/zinc/86/35/59/406863559.db2.gz	NFKPCTDRYBBUQA-XQRVVYSFSA-N	-2	0	319.273	1.571	50	5		DDBARL
O=C([O-])CC[C@H](Nc1sc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000017059485	304061622	/nfs/dbraw/zinc/06/16/22/304061622.db2.gz	OGBMJLZFOXXKAR-BYPYZUCNSA-N	-2	0	319.251	1.294	50	5		DDBARL
Cc1nc2c([nH]1)c([N+](=O)[O-])c1c(c2[N+](=O)[O-])[N-]c2nonc2[N-]1	ZINC000008974530	302646948	/nfs/dbraw/zinc/64/69/48/302646948.db2.gz	QKNQQQSWCZLJQG-UHFFFAOYSA-N	-2	0	318.209	1.871	50	5		DDBARL
CCN1c2ccc([N+](=O)[O-])cc2CC(C(=O)[O-])(C(=O)[O-])[C@H]1C	ZINC000005269869	406733421	/nfs/dbraw/zinc/73/34/21/406733421.db2.gz	ORHJVZANKSCEIV-MRVPVSSYSA-N	-2	0	308.290	1.521	50	5		DDBARL
COC(=O)c1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1	ZINC000016361893	182042408	/nfs/dbraw/zinc/04/24/08/182042408.db2.gz	JCLPNLRKWKRVDD-DAXSKMNVSA-N	-2	0	317.257	1.341	50	5		DDBARL
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1C	ZINC000009010344	406800343	/nfs/dbraw/zinc/80/03/43/406800343.db2.gz	PTYHEBIKPCJWCL-WAYWQWQTSA-N	-2	0	303.274	1.871	50	5		DDBARL
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1O	ZINC000013482085	181854713	/nfs/dbraw/zinc/85/47/13/181854713.db2.gz	KPRKULJGDYAYBH-HYXAFXHYSA-N	-2	0	305.246	1.268	50	5		DDBARL
O=C([O-])c1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1	ZINC000009234934	304231333	/nfs/dbraw/zinc/23/13/33/304231333.db2.gz	DSASUMDUFGBWRV-ZZXKWVIFSA-N	-3	0	303.230	1.252	50	5		DDBARL
O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cc([N+](=O)[O-])ccc2[O-])[nH]1	ZINC000013590203	406864689	/nfs/dbraw/zinc/86/46/89/406864689.db2.gz	AQZSXODDJFIWHL-HNQUOIGGSA-N	-2	0	320.217	1.580	50	5		DDBARL
O=C([N-]CCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-])C(F)(F)F	ZINC000043828061	183387208	/nfs/dbraw/zinc/38/72/08/183387208.db2.gz	WZAQNOUVPIHSTQ-UHFFFAOYSA-N	-2	0	323.183	1.430	50	5		DDBARL
COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)c(OC)c1	ZINC000013482061	406861948	/nfs/dbraw/zinc/86/19/48/406861948.db2.gz	BELNZCVIGGNYAR-XQRVVYSFSA-N	-2	0	319.273	1.571	50	5		DDBARL
COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1O	ZINC000009010355	406800621	/nfs/dbraw/zinc/80/06/21/406800621.db2.gz	CMQVRIGGZWFQOV-HYXAFXHYSA-N	-2	0	305.246	1.268	50	5		DDBARL
Cc1c([O-])c([N+](=O)[O-])c(C(=O)[O-])c([N+](=O)[O-])c1Br	ZINC000003067792	406711591	/nfs/dbraw/zinc/71/15/91/406711591.db2.gz	GIZRPXSAIKOADF-UHFFFAOYSA-N	-2	0	321.039	1.978	50	5		DDBARL
O=C([O-])CC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000004517579	181118776	/nfs/dbraw/zinc/11/87/76/181118776.db2.gz	NZBKHTRVUNPZEN-QMMMGPOBSA-N	-2	0	313.222	1.233	50	5		DDBARL
CC(=O)Nc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1	ZINC000017112483	278186922	/nfs/dbraw/zinc/18/69/22/278186922.db2.gz	AXBLCMYOGIURAR-QPJJXVBHSA-N	-2	0	316.273	1.513	50	5		DDBARL
CCOc1ccccc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[n-]1	ZINC000013123903	406859175	/nfs/dbraw/zinc/85/91/75/406859175.db2.gz	WDNHXNDQENKAEF-FPLPWBNLSA-N	-2	0	303.274	1.953	50	5		DDBARL
O=C([O-])CC[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000004517582	181118746	/nfs/dbraw/zinc/11/87/46/181118746.db2.gz	NZBKHTRVUNPZEN-MRVPVSSYSA-N	-2	0	313.222	1.233	50	5		DDBARL
O=c1[n-]c(C=Cc2ccc3c(c2)OCCO3)nc([O-])c1[N+](=O)[O-]	ZINC000009130435	406802770	/nfs/dbraw/zinc/80/27/70/406802770.db2.gz	OJNNLVICOSBADQ-DUXPYHPUSA-N	-2	0	317.257	1.325	50	5		DDBARL
COC(=O)c1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1	ZINC000009234806	406805279	/nfs/dbraw/zinc/80/52/79/406805279.db2.gz	JCLPNLRKWKRVDD-QPJJXVBHSA-N	-2	0	317.257	1.341	50	5		DDBARL
COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)c(OC)c1	ZINC000009234800	406804994	/nfs/dbraw/zinc/80/49/94/406804994.db2.gz	BELNZCVIGGNYAR-GQCTYLIASA-N	-2	0	319.273	1.571	50	5		DDBARL
CCN1c2ccc([N+](=O)[O-])cc2CC(C(=O)[O-])(C(=O)[O-])[C@@H]1C	ZINC000005269863	285472514	/nfs/dbraw/zinc/47/25/14/285472514.db2.gz	ORHJVZANKSCEIV-QMMMGPOBSA-N	-2	0	308.290	1.521	50	5		DDBARL
O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc([N+](=O)[O-])c([O-])c2)[nH]1	ZINC000806562438	701441454	/nfs/dbraw/zinc/44/14/54/701441454.db2.gz	IWZFVUKTQXNPNL-IWQZZHSRSA-N	-2	0	320.217	1.580	50	5		DDBARL
CCOc1cccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)c1	ZINC000009010336	406800281	/nfs/dbraw/zinc/80/02/81/406800281.db2.gz	ARLKTUFRDPLKBR-VOTSOKGWSA-N	-2	0	303.274	1.953	50	5		DDBARL
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(OC)c1	ZINC000009010297	406800753	/nfs/dbraw/zinc/80/07/53/406800753.db2.gz	GJUCPFYCXTZSKV-ARJAWSKDSA-N	-2	0	319.273	1.571	50	5		DDBARL
CCOc1cc([C@H]2N[C@H](C(=O)[O-])CS2)cc([N+](=O)[O-])c1[O-]	ZINC000000035013	406614185	/nfs/dbraw/zinc/61/41/85/406614185.db2.gz	QPACWPZFGHPYJU-CPCISQLKSA-N	-2	0	314.319	1.487	50	5		DDBARL
CCOc1cc(CCC(=O)[O-])c([N+](=O)[O-])cc1OCC(=O)[O-]	ZINC000216757699	201498633	/nfs/dbraw/zinc/49/86/33/201498633.db2.gz	ZFHKHQYTIFISMX-UHFFFAOYSA-N	-2	0	313.262	1.474	50	5		DDBARL
O=[N+]([O-])c1cc([O-])c2ccc(S(=O)(=O)[O-])cc2c1[N+](=O)[O-]	ZINC000004086961	406721961	/nfs/dbraw/zinc/72/19/61/406721961.db2.gz	LJCNVMFADAYSQY-UHFFFAOYSA-N	-2	0	314.231	1.609	50	5		DDBARL
O=C([O-])c1cn(-c2ccc([N+](=O)[O-])cc2)cc(C(=O)[O-])c1=O	ZINC000261492037	304273983	/nfs/dbraw/zinc/27/39/83/304273983.db2.gz	IDNXRCYEUUYIQS-UHFFFAOYSA-N	-2	0	304.214	1.142	50	5		DDBARL
O=C([O-])C[C@@H]([N-]C(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1	ZINC000003883412	181052085	/nfs/dbraw/zinc/05/20/85/181052085.db2.gz	OJABKAZQBHGKTP-MRVPVSSYSA-N	-2	0	306.196	1.789	50	5		DDBARL