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(NN1CC(=O)[N-]C1=O)c1cccc([N+](=O)[O-])c1[O-]	ZINC000768924589	582334912	/nfs/dbraw/zinc/33/49/12/582334912.db2.gz	CPEHCIHNODBEBK-UHFFFAOYSA-N	-2	1	280.196	-0.503	20	5		CBBDML
CC(C)c1[nH]nc(C(=O)[N-]n2c(=O)[n-][nH]c2=O)c1[N+](=O)[O-]	ZINC000816731224	582481790	/nfs/dbraw/zinc/48/17/90/582481790.db2.gz	GYCSWKSUDPKCFL-UHFFFAOYSA-N	-2	1	297.231	-0.172	20	5		CBBDML
CCO[N-]C(=O)CNC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000846493083	583366102	/nfs/dbraw/zinc/36/61/02/583366102.db2.gz	MTIBWABRZLKRHR-UHFFFAOYSA-N	-2	1	284.228	-0.507	20	5		CBBDML
C[C@@H](CNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O)C(=O)[O-]	ZINC000054310788	351533854	/nfs/dbraw/zinc/53/38/54/351533854.db2.gz	KAIMDYZQOUYTHZ-YFKPBYRVSA-N	-2	1	269.213	-0.266	20	5		CBBDML
O=C(NCc1n[nH]c(=O)[n-]1)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000359835951	248584898	/nfs/dbraw/zinc/58/48/98/248584898.db2.gz	KALWSNOSLHGWDQ-UHFFFAOYSA-N	-2	1	280.200	-0.551	20	5		CBBDML
O=C([O-])CCCNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000037434390	599816464	/nfs/dbraw/zinc/81/64/64/599816464.db2.gz	OLBGWAHWFHXRFK-UHFFFAOYSA-N	-2	1	269.213	-0.122	20	5		CBBDML
CN(CCC(=O)[O-])C(=O)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000037931969	351411376	/nfs/dbraw/zinc/41/13/76/351411376.db2.gz	HCMASHJOTHXNCJ-UHFFFAOYSA-N	-2	1	269.213	-0.170	20	5		CBBDML
C[C@H](CNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O)C(=O)[O-]	ZINC000054310789	351533708	/nfs/dbraw/zinc/53/37/08/351533708.db2.gz	KAIMDYZQOUYTHZ-RXMQYKEDSA-N	-2	1	269.213	-0.266	20	5		CBBDML
C[C@@H](C[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-])C(=O)[O-]	ZINC000593943629	355231499	/nfs/dbraw/zinc/23/14/99/355231499.db2.gz	NBPXZVFYVMEQTO-LURJTMIESA-N	-2	1	289.269	-0.011	20	5		CBBDML
O=C([O-])Cc1nc([N-]C(=O)c2ccc([N+](=O)[O-])cn2)n[nH]1	ZINC000833269970	583061846	/nfs/dbraw/zinc/06/18/46/583061846.db2.gz	INQGFJYCALKFCA-UHFFFAOYSA-N	-2	1	292.211	-0.013	20	5		CBBDML
O=C(NCc1n[nH]c(=O)[n-]1)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000445004664	354279985	/nfs/dbraw/zinc/27/99/85/354279985.db2.gz	IIKLJAKLQXRMKV-UHFFFAOYSA-N	-2	1	280.200	-0.551	20	5		CBBDML
O=C([O-])[C@@H](O)C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1	ZINC000547897729	354670761	/nfs/dbraw/zinc/67/07/61/354670761.db2.gz	AGFSXIVTIPIEIA-BYPYZUCNSA-N	-2	1	296.282	-0.620	20	5		CBBDML
C[C@H](C[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-])C(=O)[O-]	ZINC000593943631	355231762	/nfs/dbraw/zinc/23/17/62/355231762.db2.gz	NBPXZVFYVMEQTO-ZCFIWIBFSA-N	-2	1	289.269	-0.011	20	5		CBBDML
O=C(NN1CC(=O)[N-]C1=O)c1ccc([N+](=O)[O-])cc1[O-]	ZINC000772214760	582342744	/nfs/dbraw/zinc/34/27/44/582342744.db2.gz	MCMXQXVQXPSXBL-UHFFFAOYSA-N	-2	1	280.196	-0.503	20	5		CBBDML
O=C([O-])Cc1nc(NC(=O)c2ccc([N+](=O)[O-])[n-]2)n[nH]1	ZINC000739910777	600185137	/nfs/dbraw/zinc/18/51/37/600185137.db2.gz	OYTRBNAAWHIPAR-UHFFFAOYSA-N	-2	1	280.200	-0.080	20	5		CBBDML
O=C([O-])C[C@H](O)C(=O)Oc1cc([O-])cc([O-])c1[N+](=O)[O-]	ZINC001228969825	825327163	/nfs/dbraw/zinc/32/71/63/825327163.db2.gz	CZEKYHXLHLOYQK-LURJTMIESA-N	-3	1	287.180	-0.253	20	5		CBBDML
O=C([O-])[C@H]1CN(C(=O)c2cc([N+](=O)[O-])c[n-]c2=O)CCO1	ZINC000043701086	351442613	/nfs/dbraw/zinc/44/26/13/351442613.db2.gz	NZJWPHJXHVZIGD-MRVPVSSYSA-N	-2	1	297.223	-0.791	20	5		CBBDML
O=C([O-])[C@H](O)C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1	ZINC000578379453	354944984	/nfs/dbraw/zinc/94/49/84/354944984.db2.gz	AGFSXIVTIPIEIA-SCSAIBSYSA-N	-2	1	296.282	-0.620	20	5		CBBDML
O=C([O-])N1CC(NC(=O)c2cc([N+](=O)[O-])c[n-]c2=O)C1	ZINC000831610121	582989783	/nfs/dbraw/zinc/98/97/83/582989783.db2.gz	IGCNYZYMDFNYOQ-UHFFFAOYSA-N	-2	1	282.212	-0.213	20	5		CBBDML
O=C([O-])c1cc([N+](=O)[O-])c(=O)n(Cc2nn[n-]n2)c1	ZINC000833306902	583062925	/nfs/dbraw/zinc/06/29/25/583062925.db2.gz	GBSIPOZLJREGMK-UHFFFAOYSA-N	-2	1	266.173	-0.984	20	5		CBBDML
CCc1[nH]nc(C(=O)[N-]n2c(=O)[n-][nH]c2=O)c1[N+](=O)[O-]	ZINC000854610405	583610586	/nfs/dbraw/zinc/61/05/86/583610586.db2.gz	HHDYFYMDNXITFA-UHFFFAOYSA-N	-2	1	283.204	-0.733	20	5		CBBDML
O=C([O-])c1cc(C(=O)NCc2nn[n-]n2)cc([N+](=O)[O-])c1	ZINC000738672402	600167095	/nfs/dbraw/zinc/16/70/95/600167095.db2.gz	FQJQMIBPWATGPC-UHFFFAOYSA-N	-2	1	292.211	-0.264	20	5		CBBDML
O=C([O-])C[C@@H](O)C(=O)Oc1cc([O-])cc([O-])c1[N+](=O)[O-]	ZINC001228969828	825327243	/nfs/dbraw/zinc/32/72/43/825327243.db2.gz	CZEKYHXLHLOYQK-ZCFIWIBFSA-N	-3	1	287.180	-0.253	20	5		CBBDML
O=C([O-])[C@@H](CO)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1	ZINC000547879393	283800584	/nfs/dbraw/zinc/80/05/84/283800584.db2.gz	BMGAKDXJXSDROM-SCSAIBSYSA-N	-2	1	296.282	-0.620	20	5		CBBDML
Cc1[nH]nc(C(=O)[N-]n2c(=O)[n-][nH]c2=O)c1[N+](=O)[O-]	ZINC000816732924	582482451	/nfs/dbraw/zinc/48/24/51/582482451.db2.gz	BUZZKFNFVYOAIT-UHFFFAOYSA-N	-2	1	269.177	-0.987	20	5		CBBDML
O=C([O-])CC[C@@H](O)C(=O)Oc1nc[n-]c(=O)c1[N+](=O)[O-]	ZINC001228143875	825313320	/nfs/dbraw/zinc/31/33/20/825313320.db2.gz	QVJIODDVLFINOC-SCSAIBSYSA-N	-2	1	287.184	-0.779	20	5		CBBDML
O=C(NCCc1nc(=O)o[n-]1)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000448412092	354313900	/nfs/dbraw/zinc/31/39/00/354313900.db2.gz	YOIHOVZYHGVPQV-UHFFFAOYSA-N	-2	1	295.211	-0.656	20	5		CBBDML
O=C(NCc1nn[n-]n1)c1ccc([O-])c([N+](=O)[O-])c1	ZINC000612544489	355839026	/nfs/dbraw/zinc/83/90/26/355839026.db2.gz	METQEUGGRXVPRG-UHFFFAOYSA-N	-2	1	264.201	-0.257	20	5		CBBDML
C[C@@H]([N-]S(=O)(=O)c1cccnc1[N+](=O)[O-])C(=O)[O-]	ZINC000760118023	582312429	/nfs/dbraw/zinc/31/24/29/582312429.db2.gz	QFQHCDNZMOWSKO-RXMQYKEDSA-N	-2	1	275.242	-0.259	20	5		CBBDML
CCO[N-]C(=O)CNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000846661172	583380787	/nfs/dbraw/zinc/38/07/87/583380787.db2.gz	CTYOIQXHZNAHBJ-UHFFFAOYSA-N	-2	1	284.228	-0.507	20	5		CBBDML
CN(CC(=O)[O-])C(=O)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000037448106	596908540	/nfs/dbraw/zinc/90/85/40/596908540.db2.gz	ZKQYYXITOOOXRB-UHFFFAOYSA-N	-2	1	255.186	-0.560	20	5		CBBDML
C[C@H](NC(=O)c1cc([N+](=O)[O-])c[n-]c1=O)C(=O)[O-]	ZINC000037434934	598053817	/nfs/dbraw/zinc/05/38/17/598053817.db2.gz	GLDWOTUXDWXEFH-BYPYZUCNSA-N	-2	1	255.186	-0.514	20	5		CBBDML
O=C(NCCc1nc(=O)o[n-]1)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000447636387	354300804	/nfs/dbraw/zinc/30/08/04/354300804.db2.gz	IXHFNSKHNBTQJL-UHFFFAOYSA-N	-2	1	295.211	-0.656	20	5		CBBDML
O=C(NCc1nn[n-]n1)c1cc([N+](=O)[O-])ccc1[O-]	ZINC000611534913	355804824	/nfs/dbraw/zinc/80/48/24/355804824.db2.gz	ZLSAIIGCBBFLQV-UHFFFAOYSA-N	-2	1	264.201	-0.257	20	5		CBBDML
O=C([O-])NCC[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-]	ZINC000832663305	583034964	/nfs/dbraw/zinc/03/49/64/583034964.db2.gz	SCFSIITYINZGGQ-UHFFFAOYSA-N	-2	1	290.257	-0.464	20	5		CBBDML
O=C([O-])CCNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000036973374	599815367	/nfs/dbraw/zinc/81/53/67/599815367.db2.gz	OFRHLPGXKKMBBO-UHFFFAOYSA-N	-2	1	255.186	-0.512	20	5		CBBDML
O=C([O-])[C@H](CO)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1	ZINC000604398690	355725216	/nfs/dbraw/zinc/72/52/16/355725216.db2.gz	BMGAKDXJXSDROM-BYPYZUCNSA-N	-2	1	296.282	-0.620	20	5		CBBDML
O=C(NCc1nn[n-]n1)c1ccc([N+](=O)[O-])cc1[O-]	ZINC000613950788	355924486	/nfs/dbraw/zinc/92/44/86/355924486.db2.gz	XEFKQFBVNCQYMI-UHFFFAOYSA-N	-2	1	264.201	-0.257	20	5		CBBDML
CCn1cc(S(=O)(=O)[N-]CC(=O)[O-])c([N+](=O)[O-])n1	ZINC000340450227	215584958	/nfs/dbraw/zinc/58/49/58/215584958.db2.gz	PVUFZDQAOIZFAV-UHFFFAOYSA-N	-2	1	278.246	-0.826	20	5		CBBDML
O=C([O-])CC[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-]	ZINC000535497961	283651732	/nfs/dbraw/zinc/65/17/32/283651732.db2.gz	QNUQBLJAAFXMBG-UHFFFAOYSA-N	-2	1	275.242	-0.257	20	5		CBBDML
CCn1cc(S(=O)(=O)[N-][C@@H](C)C(=O)[O-])c([N+](=O)[O-])n1	ZINC000340448151	353170376	/nfs/dbraw/zinc/17/03/76/353170376.db2.gz	GJYHEFNDLCYIMA-YFKPBYRVSA-N	-2	1	292.273	-0.437	20	5		CBBDML
CCn1cc(S(=O)(=O)[N-][C@H](C)C(=O)[O-])c([N+](=O)[O-])n1	ZINC000340448139	353170134	/nfs/dbraw/zinc/17/01/34/353170134.db2.gz	GJYHEFNDLCYIMA-RXMQYKEDSA-N	-2	1	292.273	-0.437	20	5		CBBDML
CCn1cc(S(=O)(=O)[N-]CCC(=O)[O-])c([N+](=O)[O-])n1	ZINC000340455720	353170815	/nfs/dbraw/zinc/17/08/15/353170815.db2.gz	OIBVWCWDDPRVIF-UHFFFAOYSA-N	-2	1	292.273	-0.436	20	5		CBBDML
O=C([O-])[C@@H]1CN(C(=O)c2cc([N+](=O)[O-])c[n-]c2=O)CCO1	ZINC000043701084	351442618	/nfs/dbraw/zinc/44/26/18/351442618.db2.gz	NZJWPHJXHVZIGD-QMMMGPOBSA-N	-2	1	297.223	-0.791	20	5		CBBDML
O=C([O-])C[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-]	ZINC000535496634	354601620	/nfs/dbraw/zinc/60/16/20/354601620.db2.gz	FFGOEISPVYEYMH-UHFFFAOYSA-N	-2	1	261.215	-0.647	20	5		CBBDML
C[C@@H](NC(=O)c1cc([N+](=O)[O-])c[n-]c1=O)C(=O)[O-]	ZINC000037434935	173205631	/nfs/dbraw/zinc/20/56/31/173205631.db2.gz	GLDWOTUXDWXEFH-SCSAIBSYSA-N	-2	1	255.186	-0.514	20	5		CBBDML
O=C(NN1CC(=O)[N-]C1=O)c1ccc([O-])c([N+](=O)[O-])c1	ZINC000755053318	582300722	/nfs/dbraw/zinc/30/07/22/582300722.db2.gz	KHTBTYCZDQGQTG-UHFFFAOYSA-N	-2	1	280.196	-0.503	20	5		CBBDML
CCCc1[nH]nc(C(=O)[N-]n2c(=O)[n-][nH]c2=O)c1[N+](=O)[O-]	ZINC000816732422	582482189	/nfs/dbraw/zinc/48/21/89/582482189.db2.gz	GDZPPVQVIKOWRS-UHFFFAOYSA-N	-2	1	297.231	-0.343	20	5		CBBDML