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(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C(=O)N1Cc1ccccc1	ZINC000009122785	132305042	/nfs/dbraw/zinc/30/50/42/132305042.db2.gz	GUAIUIUFCCJIAY-XXBNENTESA-N	-1	1	434.452	2.775	50	5		IFBAMM
CCCCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@H](C)O[C@H](C)[C@H]32)C1=O	ZINC000245325283	569503350	/nfs/dbraw/zinc/50/33/50/569503350.db2.gz	FDFUIIOYODATOM-KJKKEZGBSA-N	-1	1	430.461	2.838	50	5		IFBAMM
CCCCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@H](C)O[C@@H](C)[C@@H]32)C1=O	ZINC000245325282	569503353	/nfs/dbraw/zinc/50/33/53/569503353.db2.gz	FDFUIIOYODATOM-JCZMEVJJSA-N	-1	1	430.461	2.838	50	5		IFBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCCn3ccnc3)cc2)cc1[N+](=O)[O-]	ZINC000021326015	525600231	/nfs/dbraw/zinc/60/02/31/525600231.db2.gz	SMKBGADNZYQPKT-UHFFFAOYSA-N	-1	1	443.485	2.721	50	5		IFBAMM
COC(=O)c1c(C)c(C(=O)N(C)C)sc1[N-]C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000002101797	569179528	/nfs/dbraw/zinc/17/95/28/569179528.db2.gz	BGHWKBCZFQSNEZ-UHFFFAOYSA-N	-1	1	436.402	2.614	50	5		IFBAMM
Cc1nn(C)c(C)c1C[C@@H](C)[N-]S(=O)(=O)c1cc(Br)c(F)cc1[N+](=O)[O-]	ZINC000225436960	569300602	/nfs/dbraw/zinc/30/06/02/569300602.db2.gz	VPJFFQTVXXKTRN-MRVPVSSYSA-N	-1	1	449.302	2.756	50	5		IFBAMM
CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccccc2[N+](=O)[O-])n2c(cc(=O)[n-]c2=S)N1	ZINC000008439384	569464267	/nfs/dbraw/zinc/46/42/67/569464267.db2.gz	NFCFJIGYTLIIAL-XIKOKIGWSA-N	-1	1	444.469	2.825	50	5		IFBAMM
COC(=O)NC(=S)[N-]c1cc2nc3ccccc3nc2cc1NC(=S)NC(=O)OC	ZINC000019911897	556943361	/nfs/dbraw/zinc/94/33/61/556943361.db2.gz	FSXZSQJIINHMOT-UHFFFAOYSA-N	-1	1	444.498	2.889	50	5		IFBAMM
Cc1cccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@]4(C(=O)[N-]C(=O)NC4=O)[C@H]3C2)c1C	ZINC000105798648	557510930	/nfs/dbraw/zinc/51/09/30/557510930.db2.gz	KBIBAPSUHHWJRS-LJQANCHMSA-N	-1	1	449.467	2.860	50	5		IFBAMM
Cc1cccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@@]4(C(=O)[N-]C(=O)NC4=O)[C@H]3C2)c1C	ZINC000105798648	557510933	/nfs/dbraw/zinc/51/09/33/557510933.db2.gz	KBIBAPSUHHWJRS-LJQANCHMSA-N	-1	1	449.467	2.860	50	5		IFBAMM
O=C(NC[C@H](O)c1ccc([N+](=O)[O-])cc1)c1cccc([N-]S(=O)(=O)c2ccccc2)c1	ZINC000008705880	569470412	/nfs/dbraw/zinc/47/04/12/569470412.db2.gz	OCMXLCABIPXVMQ-FQEVSTJZSA-N	-1	1	441.465	2.859	50	5		IFBAMM
CCOC(=O)[C@@H](C)Sc1nnc([N-]C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])s1	ZINC000009368372	569526593	/nfs/dbraw/zinc/52/65/93/569526593.db2.gz	WJNCHFJMPHIIBY-MRVPVSSYSA-N	-1	1	442.475	2.760	50	5		IFBAMM
COc1ccc(C(=O)[N-]C(=O)COc2c(Br)cc(F)cc2[N+](=O)[O-])cc1	ZINC000012910867	523677862	/nfs/dbraw/zinc/67/78/62/523677862.db2.gz	JMVDUZHFCBBFPJ-UHFFFAOYSA-N	-1	1	427.182	2.840	50	5		IFBAMM
O=[N+]([O-])c1cc(Br)c(Cl)c(S(=O)(=O)[N-][C@H]2CC[C@@H](CO)CC2)c1	ZINC000252537533	556692333	/nfs/dbraw/zinc/69/23/33/556692333.db2.gz	LNKRQGZIZQUECJ-DTORHVGOSA-N	-1	1	427.704	2.840	50	5		IFBAMM
O=C(OCc1cc(=O)oc2cc([O-])ccc12)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000012557741	526423929	/nfs/dbraw/zinc/42/39/29/526423929.db2.gz	PTDNTUNJAMUZEW-UHFFFAOYSA-N	-1	1	426.381	2.600	50	5		IFBAMM
CCOC(=O)[C@H](C)Sc1nnc([N-]C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])s1	ZINC000009368375	569526616	/nfs/dbraw/zinc/52/66/16/569526616.db2.gz	WJNCHFJMPHIIBY-QMMMGPOBSA-N	-1	1	442.475	2.760	50	5		IFBAMM
COC[C@@H](Nc1ncnc([N-]c2ccc(Br)cc2F)c1[N+](=O)[O-])C(=O)OC	ZINC000036393678	569098535	/nfs/dbraw/zinc/09/85/35/569098535.db2.gz	HXIJKGPOUALMJI-LLVKDONJSA-N	-1	1	444.217	2.630	50	5		IFBAMM
O=[N+]([O-])c1cc(F)c(Br)cc1S(=O)(=O)[N-][C@H]1COc2ccccc2C1	ZINC000170613327	569146283	/nfs/dbraw/zinc/14/62/83/569146283.db2.gz	UELQDSNSOJUQMX-SNVBAGLBSA-N	-1	1	431.239	2.778	50	5		IFBAMM
Cc1cc([N+](=O)[O-])nn1Cc1ccc(-c2n[n-]c(=S)n2CCCN2CCOCC2)cc1	ZINC000019638485	569324955	/nfs/dbraw/zinc/32/49/55/569324955.db2.gz	XUXYCMOXDVTVAE-UHFFFAOYSA-N	-1	1	443.533	2.791	50	5		IFBAMM
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2[N+](=O)[O-])n2c(cc(=O)[n-]c2=S)N1	ZINC000008439380	569464239	/nfs/dbraw/zinc/46/42/39/569464239.db2.gz	NFCFJIGYTLIIAL-SGTLLEGYSA-N	-1	1	444.469	2.825	50	5		IFBAMM
CC(C)N1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N(C)[C@@H]2c2ccccc2)C(=O)[N-]C1=S	ZINC000009409474	132315967	/nfs/dbraw/zinc/31/59/67/132315967.db2.gz	CAWPIMQXEPMBLE-XMSQKQJNSA-N	-1	1	438.509	2.967	50	5		IFBAMM
COc1cc(S(=O)(=O)[N-]c2[nH]nc(C)c2-c2ccc3c(c2)OCCO3)ccc1[N+](=O)[O-]	ZINC000089502517	568927746	/nfs/dbraw/zinc/92/77/46/568927746.db2.gz	NWPTYWJUHFZNNF-UHFFFAOYSA-N	-1	1	446.441	2.874	50	5		IFBAMM
O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C(=O)N1CCc1ccccc1	ZINC000008994287	132300035	/nfs/dbraw/zinc/30/00/35/132300035.db2.gz	PPESFDLYJBTIRA-YKSBVNFPSA-N	-1	1	448.479	2.817	50	5		IFBAMM
O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1CCc1ccccc1	ZINC000229902930	556407009	/nfs/dbraw/zinc/40/70/09/556407009.db2.gz	PPESFDLYJBTIRA-RDPSFJRHSA-N	-1	1	448.479	2.817	50	5		IFBAMM
CCCS(=O)(=O)c1ncc(Cl)c(C(=O)[N-]c2ccc(OCC)cc2[N+](=O)[O-])n1	ZINC000016753755	556638422	/nfs/dbraw/zinc/63/84/22/556638422.db2.gz	JYSHIVGZTVJDDR-UHFFFAOYSA-N	-1	1	428.854	2.873	50	5		IFBAMM
O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1Cc1ccccc1	ZINC000230045641	569418846	/nfs/dbraw/zinc/41/88/46/569418846.db2.gz	GUAIUIUFCCJIAY-CVDCTZTESA-N	-1	1	434.452	2.775	50	5		IFBAMM
CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2[N+](=O)[O-])n2c(cc(=O)[n-]c2=S)N1	ZINC000008439386	569464243	/nfs/dbraw/zinc/46/42/43/569464243.db2.gz	NFCFJIGYTLIIAL-KZULUSFZSA-N	-1	1	444.469	2.825	50	5		IFBAMM
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2[N+](=O)[O-])n2c(cc(=O)[n-]c2=S)N1	ZINC000008439382	569464250	/nfs/dbraw/zinc/46/42/50/569464250.db2.gz	NFCFJIGYTLIIAL-KPZWWZAWSA-N	-1	1	444.469	2.825	50	5		IFBAMM
CCCCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@H](C)O[C@@H](C)[C@H]32)C1=O	ZINC000245325285	569503330	/nfs/dbraw/zinc/50/33/30/569503330.db2.gz	FDFUIIOYODATOM-WCFVVXCVSA-N	-1	1	430.461	2.838	50	5		IFBAMM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1ccccc1	ZINC000009295607	569520383	/nfs/dbraw/zinc/52/03/83/569520383.db2.gz	LXRICICQXAMCST-CSKARUKUSA-N	-1	1	438.396	2.580	50	5		IFBAMM
CC(C)N1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N(C)[C@@H]2c2ccccc2)C(=O)[N-]C1=S	ZINC000009409475	132315978	/nfs/dbraw/zinc/31/59/78/132315978.db2.gz	CAWPIMQXEPMBLE-GCJKJVERSA-N	-1	1	438.509	2.967	50	5		IFBAMM
O=[N+]([O-])c1cc(F)c(Br)cc1S(=O)(=O)[N-][C@@H]1COc2ccccc2C1	ZINC000170613325	569146251	/nfs/dbraw/zinc/14/62/51/569146251.db2.gz	UELQDSNSOJUQMX-JTQLQIEISA-N	-1	1	431.239	2.778	50	5		IFBAMM
Cc1c(Br)cc(S(=O)(=O)[N-]c2cccc(-c3nn[nH]n3)c2)cc1[N+](=O)[O-]	ZINC000095447977	569367462	/nfs/dbraw/zinc/36/74/62/569367462.db2.gz	SJQUNIKGRUBGRH-UHFFFAOYSA-N	-1	1	439.251	2.647	50	5		IFBAMM
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c1	ZINC000009849502	562977442	/nfs/dbraw/zinc/97/74/42/562977442.db2.gz	GNWKOVFWGMAISR-UHFFFAOYSA-N	-1	1	440.484	2.653	50	5		IFBAMM
CC1(C)Cc2c3c(nc(N4CCOCC4)c2CO1)sc1c2n[n-]c(=S)n2cnc13	ZINC000018118459	557238388	/nfs/dbraw/zinc/23/83/88/557238388.db2.gz	OWTFWFSUSMVYFL-UHFFFAOYSA-N	-1	1	428.543	2.864	50	5		IFBAMM
Cc1nn(C)c(C)c1C[C@H](C)[N-]S(=O)(=O)c1cc(Br)c(F)cc1[N+](=O)[O-]	ZINC000225436999	569300608	/nfs/dbraw/zinc/30/06/08/569300608.db2.gz	VPJFFQTVXXKTRN-QMMMGPOBSA-N	-1	1	449.302	2.756	50	5		IFBAMM
O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1	ZINC000000676185	557134089	/nfs/dbraw/zinc/13/40/89/557134089.db2.gz	CPOWGNCVFLRZPO-UHFFFAOYSA-N	-1	1	435.849	2.884	50	5		IFBAMM
Cc1cnc([N+](=O)[O-])n1CCOC(=O)[N-]C(=O)c1cccc(OC(F)(F)C(F)F)c1	ZINC000001424292	568793550	/nfs/dbraw/zinc/79/35/50/568793550.db2.gz	VWDFXFNKIYWRNP-UHFFFAOYSA-N	-1	1	434.302	2.903	50	5		IFBAMM
O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1Cc1ccccc1	ZINC000245226058	569499499	/nfs/dbraw/zinc/49/94/99/569499499.db2.gz	GUAIUIUFCCJIAY-WMZHIEFXSA-N	-1	1	434.452	2.775	50	5		IFBAMM
O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C(=O)N1CCc1ccccc1	ZINC000008994286	132300022	/nfs/dbraw/zinc/30/00/22/132300022.db2.gz	PPESFDLYJBTIRA-HYBUGGRVSA-N	-1	1	448.479	2.817	50	5		IFBAMM
O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C(=O)N1Cc1ccccc1	ZINC000009122784	132305018	/nfs/dbraw/zinc/30/50/18/132305018.db2.gz	GUAIUIUFCCJIAY-AUSIDOKSSA-N	-1	1	434.452	2.775	50	5		IFBAMM
O=C(NC[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1cccc([N-]S(=O)(=O)c2ccccc2)c1	ZINC000008705881	569470430	/nfs/dbraw/zinc/47/04/30/569470430.db2.gz	OCMXLCABIPXVMQ-HXUWFJFHSA-N	-1	1	441.465	2.859	50	5		IFBAMM
CCCCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@H](C)O[C@H](C)[C@@H]32)C1=O	ZINC000245325284	569503309	/nfs/dbraw/zinc/50/33/09/569503309.db2.gz	FDFUIIOYODATOM-VAAYTHEESA-N	-1	1	430.461	2.838	50	5		IFBAMM
COC[C@H](Nc1ncnc([N-]c2ccc(Br)cc2F)c1[N+](=O)[O-])C(=O)OC	ZINC000036393677	569098614	/nfs/dbraw/zinc/09/86/14/569098614.db2.gz	HXIJKGPOUALMJI-NSHDSACASA-N	-1	1	444.217	2.630	50	5		IFBAMM