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-])c1ccccc1S(=O)(=O)NCc1nnc(C2CC[NH2+]CC2)[nH]1	ZINC000725375610	675451364	/nfs/dbraw/zinc/45/13/64/675451364.db2.gz	PNFZUEPRBJEXCO-UHFFFAOYSA-N	1	0	366.403	0.658	50	5		FCBARO
CN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@@H]32)C1=O	ZINC000245329446	132376525	/nfs/dbraw/zinc/37/65/25/132376525.db2.gz	ZBYMYDKOQQZGAL-DYVFJYSZSA-N	1	0	373.369	0.170	50	5		FCBARO
[NH3+]CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000170621131	206132840	/nfs/dbraw/zinc/13/28/40/206132840.db2.gz	KTHWLCJRJJKISI-LLVKDONJSA-N	1	0	356.404	0.070	50	5		FCBARO
CCOC(=O)[C@@H]1C[NH2+]CC[C@@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000725374423	675451480	/nfs/dbraw/zinc/45/14/80/675451480.db2.gz	LOESTFPFKVQVDM-OLZOCXBDSA-N	1	0	357.388	0.414	50	5		FCBARO
[NH3+]CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000170621130	206133196	/nfs/dbraw/zinc/13/31/96/206133196.db2.gz	KTHWLCJRJJKISI-NSHDSACASA-N	1	0	356.404	0.070	50	5		FCBARO
CN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@H]32)C1=O	ZINC000016956882	487596088	/nfs/dbraw/zinc/59/60/88/487596088.db2.gz	ZBYMYDKOQQZGAL-GUYCJALGSA-N	1	0	373.369	0.806	50	5		FCBARO
O=C(Cn1cc([N+](=O)[O-])cn1)NCCN1CC[NH+](Cc2ccccc2)CC1	ZINC000032760353	487782942	/nfs/dbraw/zinc/78/29/42/487782942.db2.gz	LQBDTTXBZASMIN-UHFFFAOYSA-N	1	0	372.429	0.725	50	5		FCBARO
C[C@@H](CNS(=O)(=O)CCc1ccc([N+](=O)[O-])cc1)N1CC[NH+](C)CC1	ZINC000095428057	488483972	/nfs/dbraw/zinc/48/39/72/488483972.db2.gz	DWCDXEQMHVFFBC-AWEZNQCLSA-N	1	0	370.475	0.693	50	5		FCBARO
[NH3+]C1CCN([C@@H]2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1	ZINC000170662888	488814898	/nfs/dbraw/zinc/81/48/98/488814898.db2.gz	VSYVZWDVPMUYPX-CQSZACIVSA-N	1	0	354.432	0.781	50	5		FCBARO
C[C@@H]1CN(c2nc(N)c([N+](=O)[O-])c(N3CCN(C)CC3)n2)C[C@@H](C)O1	ZINC000005111911	487485093	/nfs/dbraw/zinc/48/50/93/487485093.db2.gz	VSVLOVLJQPPIQS-GHMZBOCLSA-N	1	0	351.411	0.332	50	5		FCBARO
O=[N+]([O-])c1c(N2CC[NH+](C[C@@H](O)[C@@H]3CCCO3)CC2)nc2sccn21	ZINC000079076689	488427082	/nfs/dbraw/zinc/42/70/82/488427082.db2.gz	PAHOSDWXBDWBAH-NEPJUHHUSA-N	1	0	367.431	0.966	50	5		FCBARO
C[C@H](CNS(=O)(=O)CCc1ccc([N+](=O)[O-])cc1)N1CC[NH+](C)CC1	ZINC000095428058	488483977	/nfs/dbraw/zinc/48/39/77/488483977.db2.gz	DWCDXEQMHVFFBC-CQSZACIVSA-N	1	0	370.475	0.693	50	5		FCBARO
CC(C)CS(=O)(=O)c1ccc([C@]2(O)C[N@@+](C)(CCO)CCO2)cc1	ZINC000248171409	488494163	/nfs/dbraw/zinc/49/41/63/488494163.db2.gz	SFJSXWSZLJMWSG-ROUUACIJSA-N	1	0	358.480	0.731	50	5		FCBARO
CNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1cccc2c1[nH]c1ccccc1c2=O	ZINC000067604696	205376073	/nfs/dbraw/zinc/37/60/73/205376073.db2.gz	WPDXDZBBHQWCHM-ZBEGNZNMSA-N	1	0	364.405	0.969	50	5		FCBARO
CN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@@H]32)C1=O	ZINC000245329445	132376605	/nfs/dbraw/zinc/37/66/05/132376605.db2.gz	ZBYMYDKOQQZGAL-CXAGYDPISA-N	1	0	373.369	0.170	50	5		FCBARO
[NH3+]C1CCN([C@H]2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1	ZINC000170662885	488814821	/nfs/dbraw/zinc/81/48/21/488814821.db2.gz	VSYVZWDVPMUYPX-AWEZNQCLSA-N	1	0	354.432	0.781	50	5		FCBARO
CC(C)CS(=O)(=O)c1ccc([C@@]2(O)C[N@+](C)(CCO)CCO2)cc1	ZINC000248171408	488494185	/nfs/dbraw/zinc/49/41/85/488494185.db2.gz	SFJSXWSZLJMWSG-QZTJIDSGSA-N	1	0	358.480	0.731	50	5		FCBARO
COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CC[NH+](CCO)CC1	ZINC000001175968	487469908	/nfs/dbraw/zinc/46/99/08/487469908.db2.gz	GADOVFQRPJMFDG-UHFFFAOYSA-N	1	0	352.391	0.542	50	5		FCBARO
CCN1CCN(c2nc(NCCC[NH+](C)C)nc(N)c2[N+](=O)[O-])CC1	ZINC000005157230	487486276	/nfs/dbraw/zinc/48/62/76/487486276.db2.gz	QHOSYYVLFVMDCD-UHFFFAOYSA-N	1	0	352.443	0.473	50	5		FCBARO
O=[N+]([O-])c1cnn(C[C@@H](O)C[NH+]2CCN(c3nc4ccccc4[nH]3)CC2)c1	ZINC000095454662	209052513	/nfs/dbraw/zinc/05/25/13/209052513.db2.gz	WYFQSWWQMZSIDA-AWEZNQCLSA-N	1	0	371.401	0.851	50	5		FCBARO
C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCSCC2)c([N+](=O)[O-])c1	ZINC000052360983	136124241	/nfs/dbraw/zinc/12/42/41/136124241.db2.gz	WALJKGJVOYVZTR-UHFFFAOYSA-N	1	0	374.488	0.988	50	5		FCBARO
Nc1nonc1OCC[NH2+]CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000006444517	207141206	/nfs/dbraw/zinc/14/12/06/207141206.db2.gz	ONNUKSOFJMALGI-UHFFFAOYSA-N	1	0	353.295	0.549	50	5		FCBARO
COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)NCCN1CC[NH+](C)CC1	ZINC000004718292	207042042	/nfs/dbraw/zinc/04/20/42/207042042.db2.gz	GTQXUSIVGXZMNG-UHFFFAOYSA-N	1	0	365.434	0.647	50	5		FCBARO
CC(C)CS(=O)(=O)c1ccc([C@@]2(O)C[N+](C)(CCO)CCO2)cc1	ZINC000000701976	487469758	/nfs/dbraw/zinc/46/97/58/487469758.db2.gz	SFJSXWSZLJMWSG-QNSVNVJESA-N	1	0	358.480	0.731	50	5		FCBARO
O=C(C[NH+]1CCCC1)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000020508245	526733628	/nfs/dbraw/zinc/73/36/28/526733628.db2.gz	OCCXOIXGSWOFJS-UHFFFAOYSA-N	1	0	356.404	0.085	50	5		FCBARO
O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)c(S(=O)(=O)N2CCOCC2)c1	ZINC000004561646	487478448	/nfs/dbraw/zinc/47/84/48/487478448.db2.gz	NUYMPPKHQBSYGP-UHFFFAOYSA-N	1	0	356.404	0.025	50	5		FCBARO
C[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N1CCC(NS(C)(=O)=O)CC1	ZINC000011103882	207309543	/nfs/dbraw/zinc/30/95/43/207309543.db2.gz	IWZONWCRRGIXDR-NSHDSACASA-N	1	0	370.431	0.935	50	5		FCBARO
CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1cccc2c1[nH]c1ccccc1c2=O	ZINC000067673891	488355155	/nfs/dbraw/zinc/35/51/55/488355155.db2.gz	WPDXDZBBHQWCHM-BZNIZROVSA-N	1	0	364.405	0.969	50	5		FCBARO
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CC[NH2+]CC1	ZINC000003886886	132385855	/nfs/dbraw/zinc/38/58/55/132385855.db2.gz	OWLLIFOZCPRFGA-UHFFFAOYSA-N	1	0	356.404	0.025	50	5		FCBARO
CN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@H]32)C1=O	ZINC000036110378	487799747	/nfs/dbraw/zinc/79/97/47/487799747.db2.gz	ZBYMYDKOQQZGAL-SUMWQHHRSA-N	1	0	373.369	0.806	50	5		FCBARO
[NH3+]CCC(=O)NC[C@@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000170615012	222604246	/nfs/dbraw/zinc/60/42/46/222604246.db2.gz	CJVKZHVOAKKTEM-ZDUSSCGKSA-N	1	0	370.431	0.603	50	5		FCBARO
CCOC(=O)[C@@H]1C[NH2+]CC[C@@H]1NS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000725373052	675451445	/nfs/dbraw/zinc/45/14/45/675451445.db2.gz	JLIQLDXMMPDIFG-MNOVXSKESA-N	1	0	357.388	0.414	50	5		FCBARO
O=[N+]([O-])c1cnn(C[C@H](O)C[NH+]2CCN(c3nc4ccccc4[nH]3)CC2)c1	ZINC000095454663	488483934	/nfs/dbraw/zinc/48/39/34/488483934.db2.gz	WYFQSWWQMZSIDA-CQSZACIVSA-N	1	0	371.401	0.851	50	5		FCBARO
CC(C)CS(=O)(=O)c1ccc([C@@]2(O)C[N@@+](C)(CCO)CCO2)cc1	ZINC000248171405	210214086	/nfs/dbraw/zinc/21/40/86/210214086.db2.gz	SFJSXWSZLJMWSG-MSOLQXFVSA-N	1	0	358.480	0.731	50	5		FCBARO
COCCNc1ccc(S(=O)(=O)NCCC[NH+](C)C)cc1[N+](=O)[O-]	ZINC000006831107	487498802	/nfs/dbraw/zinc/49/88/02/487498802.db2.gz	VHACOFUIQSOSBT-UHFFFAOYSA-N	1	0	360.436	0.883	50	5		FCBARO
CCOC(=O)c1cc(C(=O)NCC2(O)CC[NH+](C)CC2)cc([N+](=O)[O-])c1	ZINC000072306591	488379559	/nfs/dbraw/zinc/37/95/59/488379559.db2.gz	MDNLLGCIQZODHL-UHFFFAOYSA-N	1	0	365.386	0.958	50	5		FCBARO
CN1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1	ZINC000013074142	487561804	/nfs/dbraw/zinc/56/18/04/487561804.db2.gz	LNEJXSIHULKALJ-UHFFFAOYSA-N	1	0	371.463	0.187	50	5		FCBARO
CC(C)CS(=O)(=O)c1ccc([C@]2(O)C[N+](C)(CCO)CCO2)cc1	ZINC000000701977	219314309	/nfs/dbraw/zinc/31/43/09/219314309.db2.gz	SFJSXWSZLJMWSG-ZENAZSQFSA-N	1	0	358.480	0.731	50	5		FCBARO
C[C@H]1CN(c2nc(N)c([N+](=O)[O-])c(N3CCN(C)CC3)n2)C[C@H](C)O1	ZINC000005111909	487485112	/nfs/dbraw/zinc/48/51/12/487485112.db2.gz	VSVLOVLJQPPIQS-QWRGUYRKSA-N	1	0	351.411	0.332	50	5		FCBARO
O=[N+]([O-])c1c(N2CC[NH+](C[C@H](O)[C@H]3CCCO3)CC2)nc2sccn21	ZINC000079076694	488427552	/nfs/dbraw/zinc/42/75/52/488427552.db2.gz	PAHOSDWXBDWBAH-NWDGAFQWSA-N	1	0	367.431	0.966	50	5		FCBARO
[NH3+]CCC(=O)NC[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000170615011	488814439	/nfs/dbraw/zinc/81/44/39/488814439.db2.gz	CJVKZHVOAKKTEM-CYBMUJFWSA-N	1	0	370.431	0.603	50	5		FCBARO
CC[NH+](CC)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCN(C)CC2)n1	ZINC000005155586	487486673	/nfs/dbraw/zinc/48/66/73/487486673.db2.gz	RQQMHVLTYUYZGL-UHFFFAOYSA-N	1	0	366.470	0.863	50	5		FCBARO
O=[N+]([O-])c1c(N2CC[NH+](C[C@H](O)[C@@H]3CCCO3)CC2)nc2sccn21	ZINC000079076687	488426952	/nfs/dbraw/zinc/42/69/52/488426952.db2.gz	PAHOSDWXBDWBAH-RYUDHWBXSA-N	1	0	367.431	0.966	50	5		FCBARO
O=[N+]([O-])c1c(N2CC[NH+](C[C@@H](O)[C@H]3CCCO3)CC2)nc2sccn21	ZINC000079076701	488427122	/nfs/dbraw/zinc/42/71/22/488427122.db2.gz	PAHOSDWXBDWBAH-VXGBXAGGSA-N	1	0	367.431	0.966	50	5		FCBARO
CC(C)CS(=O)(=O)c1ccc([C@]2(O)C[N@+](C)(CCO)CCO2)cc1	ZINC000248171412	519080757	/nfs/dbraw/zinc/08/07/57/519080757.db2.gz	SFJSXWSZLJMWSG-ZWKOTPCHSA-N	1	0	358.480	0.731	50	5		FCBARO
Cc1ccc(S(=O)(=O)NCCNC(=O)C[NH+]2CCCC2)cc1[N+](=O)[O-]	ZINC000005342768	487488011	/nfs/dbraw/zinc/48/80/11/487488011.db2.gz	NQHDXIKBVPFKRW-UHFFFAOYSA-N	1	0	370.431	0.394	50	5		FCBARO
O=C(C[NH+]1CCCCC1)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000020508248	526736475	/nfs/dbraw/zinc/73/64/75/526736475.db2.gz	NISIVTPARHUMCT-UHFFFAOYSA-N	1	0	370.431	0.475	50	5		FCBARO