smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[n-]c(SCc2ccccc2[N+](=O)[O-])nc2[nH]cnc21	ZINC000001707837	406675189	/nfs/dbraw/zinc/67/51/89/406675189.db2.gz	NJLOUSIFCRNUHD-UHFFFAOYSA-N	-1	1	303.303	1.847	40	5	in-vitro	DDBBMM
CCOc1ccccc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[nH]1	ZINC000009234997	406805332	/nfs/dbraw/zinc/80/53/32/406805332.db2.gz	WDNHXNDQENKAEF-BQYQJAHWSA-N	-1	1	303.274	1.953	40	5		DDBBMM
O=c1[nH]cnc2[n-]c(SCc3ccccc3[N+](=O)[O-])nc21	ZINC000008627622	406790604	/nfs/dbraw/zinc/79/06/04/406790604.db2.gz	HQUHDIFSNQTVTO-UHFFFAOYSA-N	-1	1	303.303	1.847	40	5		DDBBMM
CC(=O)Oc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1	ZINC000409350476	418812909	/nfs/dbraw/zinc/81/29/09/418812909.db2.gz	YFYOQZIPRMNGJF-DAXSKMNVSA-N	-1	1	317.257	1.892	40	5		DDBBMM
CC(=O)c1ccc(Sc2nc(N)cc(=O)[n-]2)c([N+](=O)[O-])c1	ZINC000016321921	182040125	/nfs/dbraw/zinc/04/01/25/182040125.db2.gz	QZTNGHWUINDVLO-UHFFFAOYSA-N	-1	1	306.303	1.614	40	5		DDBBMM
O=C1Nc2ccccc2C1=Cc1nc([O-])c([N+](=O)[O-])c(=O)[nH]1	ZINC000409341462	418812919	/nfs/dbraw/zinc/81/29/19/418812919.db2.gz	BAUZEYYVGVHGDX-FNORWQNLSA-N	-1	1	300.230	1.289	40	5		DDBBMM
COc1cc([C@@H]2N[C@@H](C(=O)[O-])CS2)cc([N+](=O)[O-])c1O	ZINC000000070083	406619001	/nfs/dbraw/zinc/61/90/01/406619001.db2.gz	HWYBYFLJBWEJRU-LHLIQPBNSA-N	-1	1	300.292	1.097	40	5		DDBBMM
Nc1cc(=O)[n-]c(SCC(=O)c2cccc([N+](=O)[O-])c2)n1	ZINC000016399772	331567038	/nfs/dbraw/zinc/56/70/38/331567038.db2.gz	VDFGNIIEDSZZAR-UHFFFAOYSA-N	-1	1	306.303	1.235	40	5		DDBBMM
O=C(C=C([O-])C(=O)Nc1nccs1)c1ccc([N+](=O)[O-])cc1	ZINC000102956909	407329009	/nfs/dbraw/zinc/32/90/09/407329009.db2.gz	AEABMSGGISPNLY-UHFFFAOYSA-N	-1	1	319.298	1.832	40	5		DDBBMM
O=c1[nH]c2c(c([O-])c1[N+](=O)[O-])CN(Cc1ccccc1)CC2	ZINC000095097363	407207166	/nfs/dbraw/zinc/20/71/66/407207166.db2.gz	TXTGTOFVEWJBDY-UHFFFAOYSA-N	-1	1	301.302	1.547	40	5		DDBBMM
COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1OC	ZINC000009234903	406804321	/nfs/dbraw/zinc/80/43/21/406804321.db2.gz	NFKPCTDRYBBUQA-GQCTYLIASA-N	-1	1	319.273	1.571	40	5		DDBBMM
Nc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1	ZINC000016385882	331566673	/nfs/dbraw/zinc/56/66/73/331566673.db2.gz	WODSUJSKTRPHMR-UHFFFAOYSA-N	-1	1	309.263	1.732	40	5		DDBBMM
COc1cc([C@@H]2N[C@H](C(=O)[O-])CS2)cc([N+](=O)[O-])c1O	ZINC000000070092	406618934	/nfs/dbraw/zinc/61/89/34/406618934.db2.gz	HWYBYFLJBWEJRU-QUBYGPBYSA-N	-1	1	300.292	1.097	40	5		DDBBMM
O=c1[nH]c(C=Cc2ccccc2[N+](=O)[O-])nc([O-])c1[N+](=O)[O-]	ZINC000034887643	406965494	/nfs/dbraw/zinc/96/54/94/406965494.db2.gz	GVXGTVCMYBXCAX-WAYWQWQTSA-N	-1	1	304.218	1.462	40	5		DDBBMM
O=C([O-])[C@H](Cc1cnc[nH]1)NSc1ccccc1[N+](=O)[O-]	ZINC000016450551	182044911	/nfs/dbraw/zinc/04/49/11/182044911.db2.gz	SOSLVRIJNNVZAY-VIFPVBQESA-N	-1	1	308.319	1.611	40	5		DDBBMM
O=C1[N-]C(=S)NC1=Cc1cccn1-c1ccc([N+](=O)[O-])cc1	ZINC000013119735	406858066	/nfs/dbraw/zinc/85/80/66/406858066.db2.gz	FMLUAKSJMUPACD-XYOKQWHBSA-N	-1	1	314.326	1.731	40	5		DDBBMM
O=C([O-])[C@@H](Cc1cnc[nH]1)NSc1ccccc1[N+](=O)[O-]	ZINC000016450549	182045130	/nfs/dbraw/zinc/04/51/30/182045130.db2.gz	SOSLVRIJNNVZAY-SECBINFHSA-N	-1	1	308.319	1.611	40	5		DDBBMM
O=c1[nH]c(C=Cc2ccc3c(c2)OCO3)nc([O-])c1[N+](=O)[O-]	ZINC000008951573	406800201	/nfs/dbraw/zinc/80/02/01/406800201.db2.gz	KDPJBIBWVYRTBO-DUXPYHPUSA-N	-1	1	303.230	1.283	40	5		DDBBMM
O=c1[nH]cnc2[n-]c(SCc3cccc([N+](=O)[O-])c3)nc21	ZINC000008627623	406791340	/nfs/dbraw/zinc/79/13/40/406791340.db2.gz	NHVGMBZSNYMQSN-UHFFFAOYSA-N	-1	1	303.303	1.847	40	5		DDBBMM
CCOc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1	ZINC000033391541	406961023	/nfs/dbraw/zinc/96/10/23/406961023.db2.gz	QXTODIVXWYTHGZ-YVMONPNESA-N	-1	1	303.274	1.953	40	5		DDBBMM
COc1cc([C@H]2N[C@H](C(=O)[O-])CS2)cc([N+](=O)[O-])c1O	ZINC000000070086	406617456	/nfs/dbraw/zinc/61/74/56/406617456.db2.gz	HWYBYFLJBWEJRU-WKEGUHRASA-N	-1	1	300.292	1.097	40	5		DDBBMM
COC(=O)CSc1n[nH]c(-c2ccc([O-])c([N+](=O)[O-])c2)n1	ZINC000033849451	406962775	/nfs/dbraw/zinc/96/27/75/406962775.db2.gz	WIZYWMQIOGOGTQ-UHFFFAOYSA-N	-1	1	310.291	1.351	40	5		DDBBMM
Cc1cc(C)c([N-]N=c2c(=O)c3ccccc3c2=O)c([N+](=O)[O-])c1	ZINC000408720810	418810698	/nfs/dbraw/zinc/81/06/98/418810698.db2.gz	ZXCPJNBCMIJXJK-UHFFFAOYSA-N	-1	1	323.308	1.889	40	5		DDBBMM
COc1ccc(OC)c(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)c1	ZINC000033936301	406963703	/nfs/dbraw/zinc/96/37/03/406963703.db2.gz	UTNWYYIFHLOKJK-UTCJRWHESA-N	-1	1	319.273	1.571	40	5		DDBBMM
O=C(CSc1nccc(=O)[n-]1)Nc1ccc(F)c([N+](=O)[O-])c1	ZINC000008694084	406792560	/nfs/dbraw/zinc/79/25/60/406792560.db2.gz	ZEPJVYOPQJSTPI-UHFFFAOYSA-N	-1	1	324.293	1.548	40	5		DDBBMM
O=c1[nH]c(C=Cc2ccccc2[N+](=O)[O-])nc([O-])c1[N+](=O)[O-]	ZINC000016448953	182044823	/nfs/dbraw/zinc/04/48/23/182044823.db2.gz	GVXGTVCMYBXCAX-AATRIKPKSA-N	-1	1	304.218	1.462	40	5		DDBBMM
NC(=O)c1ccc(Sc2n[n-]c(C(F)F)n2)c([N+](=O)[O-])c1	ZINC000216904425	484142164	/nfs/dbraw/zinc/14/21/64/484142164.db2.gz	OXWCNHAYYWJWGD-UHFFFAOYSA-N	-1	1	315.261	1.901	40	5		DDBBMM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1C	ZINC000015009282	406878290	/nfs/dbraw/zinc/87/82/90/406878290.db2.gz	PTYHEBIKPCJWCL-AATRIKPKSA-N	-1	1	303.274	1.871	40	5		DDBBMM
O=c1[nH]cnc2[n-]c(SCc3ccc([N+](=O)[O-])cc3)nc21	ZINC000017039871	182070759	/nfs/dbraw/zinc/07/07/59/182070759.db2.gz	ZEJGCXNBJDSBSF-UHFFFAOYSA-N	-1	1	303.303	1.847	40	5		DDBBMM
O=C([O-])CN1C(=O)S/C(=C/c2cc(O)ccc2[N+](=O)[O-])C1=O	ZINC000409140979	418812633	/nfs/dbraw/zinc/81/26/33/418812633.db2.gz	GDWKYRASEWYXLO-RUDMXATFSA-N	-1	1	324.270	1.421	40	5		DDBBMM
O=c1[nH]c(C=Cc2ccc3c(c2)OCO3)nc([O-])c1[N+](=O)[O-]	ZINC000033936258	406964060	/nfs/dbraw/zinc/96/40/60/406964060.db2.gz	KDPJBIBWVYRTBO-RQOWECAXSA-N	-1	1	303.230	1.283	40	5		DDBBMM
CCn1c(=O)cc([O-])c2c1ccc1c2c(O)cc(=O)n1CC	ZINC000005508790	288673948	/nfs/dbraw/zinc/67/39/48/288673948.db2.gz	RDQAIOYSOKMULK-UHFFFAOYSA-N	-1	1	300.314	1.767	40	5		DDBBMM
COc1cc([C@H]2N[C@@H](C(=O)[O-])CS2)cc([N+](=O)[O-])c1O	ZINC000000070079	406618457	/nfs/dbraw/zinc/61/84/57/406618457.db2.gz	HWYBYFLJBWEJRU-LDWIPMOCSA-N	-1	1	300.292	1.097	40	5		DDBBMM
COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1O	ZINC000015009267	406878521	/nfs/dbraw/zinc/87/85/21/406878521.db2.gz	CMQVRIGGZWFQOV-HWKANZROSA-N	-1	1	305.246	1.268	40	5		DDBBMM
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1O	ZINC000102796508	407327110	/nfs/dbraw/zinc/32/71/10/407327110.db2.gz	BWUXDNBZWJELLD-XQRVVYSFSA-N	-1	1	319.273	1.658	40	5		DDBBMM
CCOC(=O)c1n[n-]c([N+](=O)[O-])c1I	ZINC000072339190	191126004	/nfs/dbraw/zinc/12/60/04/191126004.db2.gz	WVGXOEZZUCUFTJ-UHFFFAOYSA-N	-1	1	311.035	1.099	40	5		DDBBMM
CCOC(=O)c1[n-]nc([N+](=O)[O-])c1I	ZINC000072339190	191126005	/nfs/dbraw/zinc/12/60/05/191126005.db2.gz	WVGXOEZZUCUFTJ-UHFFFAOYSA-N	-1	1	311.035	1.099	40	5		DDBBMM
O=C(CSc1nccc(=O)[n-]1)Nc1ccccc1[N+](=O)[O-]	ZINC000006813678	181393991	/nfs/dbraw/zinc/39/39/91/181393991.db2.gz	IWQDZSJMDUHUHM-UHFFFAOYSA-N	-1	1	306.303	1.409	40	5		DDBBMM
COc1cccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)c1OC	ZINC000009234970	406804516	/nfs/dbraw/zinc/80/45/16/406804516.db2.gz	CVLULYRPLFJFRB-VOTSOKGWSA-N	-1	1	319.273	1.571	40	5		DDBBMM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(OC)c1	ZINC000015009262	406878146	/nfs/dbraw/zinc/87/81/46/406878146.db2.gz	GJUCPFYCXTZSKV-ONEGZZNKSA-N	-1	1	319.273	1.571	40	5		DDBBMM
O=c1[nH]c(C=Cc2cccc([N+](=O)[O-])c2)nc([O-])c1[N+](=O)[O-]	ZINC000409346548	418812932	/nfs/dbraw/zinc/81/29/32/418812932.db2.gz	KLAXVGLTGVEIKB-PLNGDYQASA-N	-1	1	304.218	1.875	40	5		DDBBMM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1O	ZINC000009234898	406804424	/nfs/dbraw/zinc/80/44/24/406804424.db2.gz	KPRKULJGDYAYBH-HWKANZROSA-N	-1	1	305.246	1.268	40	5		DDBBMM
CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)n[n-]c1=S	ZINC000085400153	192502051	/nfs/dbraw/zinc/50/20/51/192502051.db2.gz	PZBMZVPPFOVYDT-UHFFFAOYSA-N	-1	1	307.335	1.799	40	5		DDBBMM
Cc1c2nncn2[nH]c(=O)c1CNc1cc([N+](=O)[O-])ccc1[O-]	ZINC000006694169	181371183	/nfs/dbraw/zinc/37/11/83/181371183.db2.gz	IEVALLGVIUEPCZ-UHFFFAOYSA-N	-1	1	316.277	1.364	40	5		DDBBMM
O=c1[nH]c(C=Cc2ccc([N+](=O)[O-])cc2)nc([O-])c1[N+](=O)[O-]	ZINC000409338003	418813036	/nfs/dbraw/zinc/81/30/36/418813036.db2.gz	BCXDBMPDWRSGSN-UTCJRWHESA-N	-1	1	304.218	1.875	40	5		DDBBMM