smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N1CCc2cc([N-]S(=O)(=O)c3cc4c(cc3[N+](=O)[O-])OCCCO4)ccc21	ZINC000032895520	556515188	/nfs/dbraw/zinc/51/51/88/556515188.db2.gz	INELZHORMVWLHD-UHFFFAOYSA-N	-1	0	433.442	2.466	50	5		IEBARM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(=O)Nc2ccc[nH]c2=O)cc1	ZINC000062581608	556837912	/nfs/dbraw/zinc/83/79/12/556837912.db2.gz	KLVPHTZFYMLJSI-UHFFFAOYSA-N	-1	0	444.425	2.345	50	5		IEBARM
CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2[O-])C[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000101456375	557287000	/nfs/dbraw/zinc/28/70/00/557287000.db2.gz	CDBVXPXHPHLJCZ-QGZVFWFLSA-N	-1	0	441.444	2.353	50	5		IEBARM
COc1cc(NS(=O)(=O)c2ccc([N-]c3ncc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)ncn1	ZINC000006088743	568821775	/nfs/dbraw/zinc/82/17/75/568821775.db2.gz	OTJMARXYIHWIGP-UHFFFAOYSA-N	-1	0	447.389	2.241	50	5		IEBARM
COC(=O)[C@@H]1Sc2[nH]c(=O)sc2[C@@H](c2cc([N+](=O)[O-])ccc2[O-])[C@@H]1C(=O)OC	ZINC000016712666	569160094	/nfs/dbraw/zinc/16/00/94/569160094.db2.gz	KEVXQYVXTVVSMH-JBLDHEPKSA-N	-1	0	426.428	2.031	50	5		IEBARM
CC[C@H](C)[C@H](NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)c1ccccc21)C(=O)[O-]	ZINC000002117101	569182543	/nfs/dbraw/zinc/18/25/43/569182543.db2.gz	SKBIEKVODOEATC-ZSEKCTLFSA-N	-1	0	440.452	2.057	50	5	biogenic	IEBARM
COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCC[C@H]43)C2=O)cc1	ZINC000230036425	569418189	/nfs/dbraw/zinc/41/81/89/569418189.db2.gz	IDGAXNQYNWYTJZ-AVRDEDQJSA-N	-1	0	436.424	2.398	50	5		IEBARM
Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1[N+](=O)[O-]	ZINC000016361174	525609584	/nfs/dbraw/zinc/60/95/84/525609584.db2.gz	TZCILUYUGIGRPU-UHFFFAOYSA-N	-1	0	425.488	2.489	50	5		IEBARM
Cn1c2c(c(-c3ccccc3)n3c2[C@@H](c2cc([N+](=O)[O-])ccc2[O-])OCC3)c(=O)n(C)c1=O	ZINC000020890364	527091497	/nfs/dbraw/zinc/09/14/97/527091497.db2.gz	NXDNLRWQSAZLMF-OAQYLSRUSA-N	-1	0	448.435	2.439	50	5		IEBARM
COc1nccnc1[N-]S(=O)(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc32)cc1	ZINC000004417386	556499059	/nfs/dbraw/zinc/49/90/59/556499059.db2.gz	BIJXOOHXMAKHSR-UHFFFAOYSA-N	-1	0	443.401	2.474	50	5		IEBARM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(=O)N(C)CC(C)(C)O)cc1	ZINC000072311721	556588533	/nfs/dbraw/zinc/58/85/33/556588533.db2.gz	DMNGPJFXZBIPIS-UHFFFAOYSA-N	-1	0	437.474	2.247	50	5		IEBARM
Cc1nn(CCC(=O)[N-]S(=O)(=O)c2cc(Cl)c([N+](=O)[O-])cc2F)c(C)c1[N+](=O)[O-]	ZINC000225856461	557785724	/nfs/dbraw/zinc/78/57/24/557785724.db2.gz	LXQKKVBZXQVYGL-UHFFFAOYSA-N	-1	0	449.804	2.004	50	5		IEBARM
COc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCC(C(=O)[O-])CC1	ZINC000002918136	562930526	/nfs/dbraw/zinc/93/05/26/562930526.db2.gz	SFFUSYJIVBNEAC-UHFFFAOYSA-N	-1	0	448.453	2.320	50	5		IEBARM
O=C([O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1	ZINC000006156850	562946404	/nfs/dbraw/zinc/94/64/04/562946404.db2.gz	MBHZJIZFCDJPSA-CQSZACIVSA-N	-1	0	434.348	2.468	50	5		IEBARM
O=C([O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1	ZINC000006156849	562946415	/nfs/dbraw/zinc/94/64/15/562946415.db2.gz	MBHZJIZFCDJPSA-AWEZNQCLSA-N	-1	0	434.348	2.468	50	5		IEBARM
CC1(C)N(N)C(=N)N(Cc2ccccc2F)N1c1ccc([N+](=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000027520494	569218127	/nfs/dbraw/zinc/21/81/27/569218127.db2.gz	VLAHHXGIQXJDEX-UHFFFAOYSA-N	-1	0	438.441	2.064	50	5		IEBARM
CC(C)N(c1ccccc1)c1ncnc(N[C@H](CCS(C)(=O)=O)C(=O)[O-])c1[N+](=O)[O-]	ZINC000004109969	569459147	/nfs/dbraw/zinc/45/91/47/569459147.db2.gz	KVUPDEPGVRBCJN-CQSZACIVSA-N	-1	0	437.478	2.231	50	5		IEBARM
CSCC[C@H](NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)[O-]	ZINC000008738834	569472490	/nfs/dbraw/zinc/47/24/90/569472490.db2.gz	ITLZRNKCXXGMJI-AYYGCFCKSA-N	-1	0	433.442	2.281	50	5		IEBARM
Nc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[n-]c(=O)c1NC(=O)c1cccs1	ZINC000009599482	569551244	/nfs/dbraw/zinc/55/12/44/569551244.db2.gz	OLIGKQAWSOMCGE-UHFFFAOYSA-N	-1	0	446.470	2.305	50	5		IEBARM
CCOC(=O)c1ccc(N2CCOCC2)c([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1	ZINC000001037240	521486083	/nfs/dbraw/zinc/48/60/83/521486083.db2.gz	TUELUSFCKQBRTH-UHFFFAOYSA-N	-1	0	435.458	2.409	50	5		IEBARM
CCN(CC)C(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000010603728	556211038	/nfs/dbraw/zinc/21/10/38/556211038.db2.gz	JLZISRWKYZHBID-UHFFFAOYSA-N	-1	0	435.458	2.421	50	5		IEBARM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(I)c1OC	ZINC000013955262	556975727	/nfs/dbraw/zinc/97/57/27/556975727.db2.gz	WQJMZAAVYHESRT-ONEGZZNKSA-N	-1	0	445.169	2.176	50	5		IEBARM
COc1ccccc1N(Cc1nn2c([n-]1)nc(C)cc2=O)C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000046020754	557021393	/nfs/dbraw/zinc/02/13/93/557021393.db2.gz	GATSXFVKPJJZMW-UHFFFAOYSA-N	-1	0	434.412	2.490	50	5		IEBARM
CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2[O-])C[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000101456600	557287235	/nfs/dbraw/zinc/28/72/35/557287235.db2.gz	YJHCIGJJHWGJPY-QGZVFWFLSA-N	-1	0	441.444	2.353	50	5		IEBARM
CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)cc1	ZINC000008686870	562962867	/nfs/dbraw/zinc/96/28/67/562962867.db2.gz	BIONSENAAARHRD-UHFFFAOYSA-N	-1	0	429.476	2.132	50	5		IEBARM
Cc1nn(C)c(C)c1CCC(=O)[N-]S(=O)(=O)c1ccc(Br)c([N+](=O)[O-])c1	ZINC000089505787	568927792	/nfs/dbraw/zinc/92/77/92/568927792.db2.gz	BBWAHSINMHPPLD-UHFFFAOYSA-N	-1	0	445.295	2.145	50	5		IEBARM
O=C(CC[C@@H]1CCOC1)[N-]S(=O)(=O)c1cc(Br)c(F)cc1[N+](=O)[O-]	ZINC000225855544	569409427	/nfs/dbraw/zinc/40/94/27/569409427.db2.gz	IYBJUWGDTQKLCI-MRVPVSSYSA-N	-1	0	425.232	2.118	50	5		IEBARM
CSCC[C@@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1)C(=O)[O-]	ZINC000002949218	569426684	/nfs/dbraw/zinc/42/66/84/569426684.db2.gz	UJRCCEGZLHCXHO-ADVGAGMGSA-N	-1	0	433.442	2.281	50	5		IEBARM
COC(=O)c1cc(OC)c(OC)c(OC)c1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000009130183	569505981	/nfs/dbraw/zinc/50/59/81/569505981.db2.gz	QYISIEBKZPBDSC-UHFFFAOYSA-N	-1	0	426.403	2.208	50	5		IEBARM
Nc1nc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)[n-]c(=O)c1NC(=O)c1ccccc1	ZINC000009518031	569543836	/nfs/dbraw/zinc/54/38/36/569543836.db2.gz	UOTANXBYVCVUMU-UHFFFAOYSA-N	-1	0	440.441	2.243	50	5		IEBARM
Nc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[n-]c(=O)c1NC(=O)c1ccccc1	ZINC000009518032	569543881	/nfs/dbraw/zinc/54/38/81/569543881.db2.gz	LXKXWQCHHWFUTH-UHFFFAOYSA-N	-1	0	440.441	2.243	50	5		IEBARM
CS(=O)(=O)c1ccc(-c2ccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)nn1	ZINC000009650564	569556540	/nfs/dbraw/zinc/55/65/40/569556540.db2.gz	PNJCZOUBPIKMRA-UHFFFAOYSA-N	-1	0	434.455	2.256	50	5		IEBARM
CCc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CCN(C(C)=O)CC3)c([O-])n2n1	ZINC000012341940	522533621	/nfs/dbraw/zinc/53/36/21/522533621.db2.gz	CZBXMYKEISEAOU-MRXNPFEDSA-N	-1	0	430.490	2.221	50	5		IEBARM
COc1ccccc1N(Cc1nn2c([n-]1)nc(C)cc2=O)C(=O)c1cccc([N+](=O)[O-])c1	ZINC000046020756	557021236	/nfs/dbraw/zinc/02/12/36/557021236.db2.gz	RGRCYJSJQFQSJQ-UHFFFAOYSA-N	-1	0	434.412	2.490	50	5		IEBARM
CCN(CC)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1	ZINC000008686698	562962824	/nfs/dbraw/zinc/96/28/24/562962824.db2.gz	WXFSVWZKHKNZAK-UHFFFAOYSA-N	-1	0	443.503	2.435	50	5		IEBARM
C/C(=C/C(=O)Nc1ccc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1)C(=O)[O-]	ZINC000037018995	569139624	/nfs/dbraw/zinc/13/96/24/569139624.db2.gz	BDIWJOHNWFOZCJ-XFXZXTDPSA-N	-1	0	427.369	2.360	50	5		IEBARM
COC(=O)[C@@H]1Sc2[nH]c(=O)sc2[C@H](c2cc([N+](=O)[O-])ccc2[O-])[C@@H]1C(=O)OC	ZINC000016712670	569160083	/nfs/dbraw/zinc/16/00/83/569160083.db2.gz	KEVXQYVXTVVSMH-JFGNBEQYSA-N	-1	0	426.428	2.031	50	5		IEBARM
CSCC[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)[O-]	ZINC000027551428	569271992	/nfs/dbraw/zinc/27/19/92/569271992.db2.gz	AFDBDPJNLNSGGO-CNYBTUBUSA-N	-1	0	433.442	2.281	50	5		IEBARM
O=C([O-])c1ccc(-n2nnnc2Sc2nc([N+](=O)[O-])nn2Cc2ccccc2F)cc1	ZINC000002877987	569423843	/nfs/dbraw/zinc/42/38/43/569423843.db2.gz	ZTVWJGOTOJQPIV-UHFFFAOYSA-N	-1	0	442.392	2.199	50	5		IEBARM
CC[C@@H](C)[C@@H](NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)c1ccccc21)C(=O)[O-]	ZINC000009059059	569499320	/nfs/dbraw/zinc/49/93/20/569499320.db2.gz	SKBIEKVODOEATC-LRTDBIEQSA-N	-1	0	440.452	2.057	50	5		IEBARM
O=C([O-])c1cc(Br)ccc1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O	ZINC000013881517	556748311	/nfs/dbraw/zinc/74/83/11/556748311.db2.gz	HCPOKNFKTXLRLO-UHFFFAOYSA-N	-1	0	448.185	2.290	50	5		IEBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Cl)cc3)c(=O)c1=2)Nc1ccccc1[N+](=O)[O-]	ZINC000101387399	557282371	/nfs/dbraw/zinc/28/23/71/557282371.db2.gz	ONZYGUCCCQWLRO-HZPDHXFCSA-N	-1	0	428.792	2.180	50	5		IEBARM
COC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2C(N)=O)cc1[N+](=O)[O-]	ZINC000170601032	569142773	/nfs/dbraw/zinc/14/27/73/569142773.db2.gz	IIJKESQMRZTTHQ-UHFFFAOYSA-N	-1	0	428.810	2.326	50	5		IEBARM
COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000002903605	569424525	/nfs/dbraw/zinc/42/45/25/569424525.db2.gz	FHTXCBHCRYYDMJ-UHFFFAOYSA-N	-1	0	429.414	2.447	50	5		IEBARM
O=C(NCCCn1cccn1)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000030167950	569441012	/nfs/dbraw/zinc/44/10/12/569441012.db2.gz	ITZOPNJBCWUPNV-UHFFFAOYSA-N	-1	0	429.458	2.412	50	5		IEBARM
COc1ccc(S(=O)(=O)[N-]C(=O)c2cccc(NC(=O)NC(C)C)c2)c([N+](=O)[O-])c1	ZINC000059368888	569461014	/nfs/dbraw/zinc/46/10/14/569461014.db2.gz	ZIPZRVNASOUEDS-UHFFFAOYSA-N	-1	0	436.446	2.252	50	5		IEBARM
CCOC(=O)COc1ccc(Br)cc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[nH]1	ZINC000009295535	569520370	/nfs/dbraw/zinc/52/03/70/569520370.db2.gz	NFCZKBZISYAGPP-ZZXKWVIFSA-N	-1	0	440.206	2.259	50	5		IEBARM
Cn1c2c(c(-c3ccccc3)n3c2[C@H](c2cc([N+](=O)[O-])ccc2[O-])OCC3)c(=O)n(C)c1=O	ZINC000020890367	527091302	/nfs/dbraw/zinc/09/13/02/527091302.db2.gz	NXDNLRWQSAZLMF-NRFANRHFSA-N	-1	0	448.435	2.439	50	5		IEBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)Nc1ccc(Cl)cc1	ZINC000100961494	557208174	/nfs/dbraw/zinc/20/81/74/557208174.db2.gz	JWEJLPNFYTZLCF-JKSUJKDBSA-N	-1	0	428.792	2.180	50	5		IEBARM
CC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)[n-]c1=O	ZINC000045900323	557546962	/nfs/dbraw/zinc/54/69/62/557546962.db2.gz	WAYYFSQSMXQMBJ-UHFFFAOYSA-N	-1	0	440.441	2.429	50	5		IEBARM
CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)[N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1	ZINC000170609441	569144810	/nfs/dbraw/zinc/14/48/10/569144810.db2.gz	PMWVNNIFRMEUMU-IUODEOHRSA-N	-1	0	429.495	2.480	50	5		IEBARM
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(Cl)c1OCC(=O)OC	ZINC000009234905	569294633	/nfs/dbraw/zinc/29/46/33/569294633.db2.gz	KVKLNRRFFCNUHB-SNAWJCMRSA-N	-1	0	425.781	2.158	50	5		IEBARM
O=C([O-])CNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br	ZINC000002895519	569424430	/nfs/dbraw/zinc/42/44/30/569424430.db2.gz	HDBXYMAFLRUSIV-OQLLNIDSSA-N	-1	0	448.229	2.329	50	5		IEBARM
CS(=O)(=O)c1ccc(-c2cccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)nn1	ZINC000009572675	569547823	/nfs/dbraw/zinc/54/78/23/569547823.db2.gz	QYXPSOVZLMCFHZ-UHFFFAOYSA-N	-1	0	434.455	2.256	50	5		IEBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)Nc1ccc(Cl)cc1	ZINC000012779115	526824061	/nfs/dbraw/zinc/82/40/61/526824061.db2.gz	JWEJLPNFYTZLCF-HOTGVXAUSA-N	-1	0	428.792	2.180	50	5		IEBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Cl)cc3)c(=O)c1=2)Nc1ccccc1[N+](=O)[O-]	ZINC000101387395	557282414	/nfs/dbraw/zinc/28/24/14/557282414.db2.gz	ONZYGUCCCQWLRO-HOTGVXAUSA-N	-1	0	428.792	2.180	50	5		IEBARM
COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)ncn1	ZINC000009354764	562969523	/nfs/dbraw/zinc/96/95/23/562969523.db2.gz	BPLWPMXPJDCYGA-UHFFFAOYSA-N	-1	0	429.414	2.447	50	5		IEBARM
COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@@H]2CCCO2)cc1[N+](=O)[O-]	ZINC000012508236	525088645	/nfs/dbraw/zinc/08/86/45/525088645.db2.gz	GTYFILMYZAVDOK-ZDUSSCGKSA-N	-1	0	435.458	2.313	50	5		IEBARM
Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1	ZINC000033523946	525608469	/nfs/dbraw/zinc/60/84/69/525608469.db2.gz	CXMNZMZSWWWWIW-UHFFFAOYSA-N	-1	0	425.488	2.489	50	5		IEBARM
Cc1nc(C(=O)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2F)nn1-c1ccccc1Cl	ZINC000089718077	526652284	/nfs/dbraw/zinc/65/22/84/526652284.db2.gz	COKJTWWZCMEWIS-UHFFFAOYSA-N	-1	0	439.812	2.395	50	5		IEBARM
O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)ccc1Cl	ZINC000012852952	527337644	/nfs/dbraw/zinc/33/76/44/527337644.db2.gz	QNCAAOFHJOCHNI-UHFFFAOYSA-N	-1	0	431.879	2.490	50	5		IEBARM
CSCC[C@@H](NC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1)C(=O)[O-]	ZINC000015746094	556547832	/nfs/dbraw/zinc/54/78/32/556547832.db2.gz	UJRCCEGZLHCXHO-XDPMZMSMSA-N	-1	0	433.442	2.281	50	5		IEBARM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(=O)N2CCO[C@@H](C)C2)cc1	ZINC000011499231	557154144	/nfs/dbraw/zinc/15/41/44/557154144.db2.gz	IHZOHMHQIGNVOS-ZDUSSCGKSA-N	-1	0	435.458	2.265	50	5		IEBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Cl)cc3)c(=O)c1=2)Nc1ccccc1[N+](=O)[O-]	ZINC000101387392	557282437	/nfs/dbraw/zinc/28/24/37/557282437.db2.gz	ONZYGUCCCQWLRO-JKSUJKDBSA-N	-1	0	428.792	2.180	50	5		IEBARM
COc1ccccc1NC(=O)COc1ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1	ZINC000009235223	569294709	/nfs/dbraw/zinc/29/47/09/569294709.db2.gz	LMUYCYCYRVVKSS-DHZHZOJOSA-N	-1	0	438.396	2.168	50	5		IEBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)Nc1ccc(Cl)cc1	ZINC000018120437	526823586	/nfs/dbraw/zinc/82/35/86/526823586.db2.gz	JWEJLPNFYTZLCF-CVEARBPZSA-N	-1	0	428.792	2.180	50	5		IEBARM
O=C(NCCCn1ccnc1)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000023077833	556993574	/nfs/dbraw/zinc/99/35/74/556993574.db2.gz	SCYCJQPYUSEDLH-UHFFFAOYSA-N	-1	0	429.458	2.412	50	5		IEBARM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(=O)N2CCO[C@H](C)C2)cc1	ZINC000011499222	557154200	/nfs/dbraw/zinc/15/42/00/557154200.db2.gz	IHZOHMHQIGNVOS-CYBMUJFWSA-N	-1	0	435.458	2.265	50	5		IEBARM
COC(=O)c1cc(OC)c(OC)c(OC)c1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000016381638	568886041	/nfs/dbraw/zinc/88/60/41/568886041.db2.gz	HDZWWLYMMCVYPD-UHFFFAOYSA-N	-1	0	426.403	2.208	50	5		IEBARM
CS(=O)(=O)c1ccc(-c2cccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)nn1	ZINC000009572677	569547789	/nfs/dbraw/zinc/54/77/89/569547789.db2.gz	ZEMHJNDXKJAVAK-UHFFFAOYSA-N	-1	0	434.455	2.256	50	5		IEBARM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ncc(I)cn2)c(Cl)c1	ZINC000097143764	556992254	/nfs/dbraw/zinc/99/22/54/556992254.db2.gz	JVXXTTXYRBHNNX-UHFFFAOYSA-N	-1	0	440.606	2.444	50	5		IEBARM
CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2[O-])C[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000101456599	557287010	/nfs/dbraw/zinc/28/70/10/557287010.db2.gz	YJHCIGJJHWGJPY-KRWDZBQOSA-N	-1	0	441.444	2.353	50	5		IEBARM
O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000001768717	568905629	/nfs/dbraw/zinc/90/56/29/568905629.db2.gz	REMWJDYMSFWHOU-UHFFFAOYSA-N	-1	0	429.414	2.203	50	5		IEBARM
CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)[N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1	ZINC000170609442	569144771	/nfs/dbraw/zinc/14/47/71/569144771.db2.gz	PMWVNNIFRMEUMU-SWLSCSKDSA-N	-1	0	429.495	2.480	50	5		IEBARM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1nn(-c2ncccn2)cc1Br	ZINC000089651291	569160514	/nfs/dbraw/zinc/16/05/14/569160514.db2.gz	ZLPSOCZSHISKKJ-UHFFFAOYSA-N	-1	0	439.251	2.442	50	5		IEBARM
COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)nn1	ZINC000002208409	569192037	/nfs/dbraw/zinc/19/20/37/569192037.db2.gz	NBJJQSUGGINBPQ-UHFFFAOYSA-N	-1	0	429.414	2.447	50	5		IEBARM
CCC1C(=O)N=C(S[C@H](CC(=O)OC)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)N=C1[O-]	ZINC000009329747	569295603	/nfs/dbraw/zinc/29/56/03/569295603.db2.gz	SWTLHASAULPZSK-GFCCVEGCSA-N	-1	0	440.409	2.160	50	5		IEBARM
COc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCC[C@@H]43)C2=O)cc1	ZINC000009122715	132304997	/nfs/dbraw/zinc/30/49/97/132304997.db2.gz	IDGAXNQYNWYTJZ-XMSQKQJNSA-N	-1	0	436.424	2.398	50	5		IEBARM
CSCC[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)[O-]	ZINC000027551425	569271981	/nfs/dbraw/zinc/27/19/81/569271981.db2.gz	AFDBDPJNLNSGGO-DFSFMLJYSA-N	-1	0	433.442	2.281	50	5		IEBARM
COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCC[C@@H]43)C2=O)cc1	ZINC000009122716	132305023	/nfs/dbraw/zinc/30/50/23/132305023.db2.gz	IDGAXNQYNWYTJZ-GCJKJVERSA-N	-1	0	436.424	2.398	50	5		IEBARM
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccc([O-])c([N+](=O)[O-])c2)NC(=O)N1	ZINC000035812718	520825451	/nfs/dbraw/zinc/82/54/51/520825451.db2.gz	FPNXIVROYZHXGI-SFHVURJKSA-N	-1	0	427.369	2.400	50	5		IEBARM
COc1ccc(Cc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)[n-]c2=O)cc1	ZINC000012348486	524168759	/nfs/dbraw/zinc/16/87/59/524168759.db2.gz	CPVQLLMFRWIAPL-UHFFFAOYSA-N	-1	0	427.442	2.403	50	5		IEBARM
O=C(NCCCN1CCCC1=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000012536112	527663612	/nfs/dbraw/zinc/66/36/12/527663612.db2.gz	IHAKYPPBDZGBKT-UHFFFAOYSA-N	-1	0	446.485	2.138	50	5		IEBARM
CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2[O-])C[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000101456369	557286989	/nfs/dbraw/zinc/28/69/89/557286989.db2.gz	CDBVXPXHPHLJCZ-KRWDZBQOSA-N	-1	0	441.444	2.353	50	5		IEBARM
O=C([O-])CNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)cc1	ZINC000015857478	568844823	/nfs/dbraw/zinc/84/48/23/568844823.db2.gz	WADNAZQUZBWYQB-OQLLNIDSSA-N	-1	0	448.229	2.329	50	5		IEBARM
COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000013375910	569315228	/nfs/dbraw/zinc/31/52/28/569315228.db2.gz	SHFIXDXJSWDIMK-UHFFFAOYSA-N	-1	0	429.414	2.447	50	5		IEBARM
CCOCCN(Cc1ccc(C(=O)[O-])o1)C(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C	ZINC000095424552	569365879	/nfs/dbraw/zinc/36/58/79/569365879.db2.gz	SHHGMKPESRCLPE-UHFFFAOYSA-N	-1	0	443.416	2.454	50	5		IEBARM
CCc1cc2c(nc(C)n([N-]C(=O)c3ccc(Cn4cc([N+](=O)[O-])cn4)o3)c2=O)s1	ZINC000002780831	569421051	/nfs/dbraw/zinc/42/10/51/569421051.db2.gz	QNUYRYZETITZMA-UHFFFAOYSA-N	-1	0	428.430	2.459	50	5		IEBARM
CC1(C)N(N)C(=N)N(Cc2ccccc2F)N1c1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-]	ZINC000009086646	569500673	/nfs/dbraw/zinc/50/06/73/569500673.db2.gz	JUHNYQQWLIJWLP-UHFFFAOYSA-N	-1	0	438.441	2.064	50	5		IEBARM
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2ccc([O-])c([N+](=O)[O-])c2)NC(=O)N1	ZINC000035812720	520824871	/nfs/dbraw/zinc/82/48/71/520824871.db2.gz	FPNXIVROYZHXGI-GOSISDBHSA-N	-1	0	427.369	2.400	50	5		IEBARM
COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)ncn1	ZINC000001772112	568906142	/nfs/dbraw/zinc/90/61/42/568906142.db2.gz	JLUUXHBXKFTGEG-UHFFFAOYSA-N	-1	0	429.414	2.447	50	5		IEBARM
COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)nc(OC)n1	ZINC000001781116	568907081	/nfs/dbraw/zinc/90/70/81/568907081.db2.gz	JMLRWOAGZYRKJL-UHFFFAOYSA-N	-1	0	449.401	2.048	50	5		IEBARM
O=C(Cc1csc(-c2ncccn2)n1)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl	ZINC000065590015	569139981	/nfs/dbraw/zinc/13/99/81/569139981.db2.gz	BNGVUHVWZIXXBI-UHFFFAOYSA-N	-1	0	439.862	2.209	50	5		IEBARM
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)[N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1	ZINC000170609440	569144720	/nfs/dbraw/zinc/14/47/20/569144720.db2.gz	PMWVNNIFRMEUMU-WFASDCNBSA-N	-1	0	429.495	2.480	50	5		IEBARM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ncn(Cc3cccnc3)n2)c(Br)c1	ZINC000089794044	569164025	/nfs/dbraw/zinc/16/40/25/569164025.db2.gz	XTELDRLZJXNDHM-UHFFFAOYSA-N	-1	0	439.251	2.193	50	5		IEBARM
CCN(CC)S(=O)(=O)c1ccc(OC)c([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1	ZINC000009849484	569298310	/nfs/dbraw/zinc/29/83/10/569298310.db2.gz	LQAHDWMWLUSAPV-UHFFFAOYSA-N	-1	0	443.503	2.435	50	5		IEBARM
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1[N+](=O)[O-]	ZINC000002988334	569433818	/nfs/dbraw/zinc/43/38/18/569433818.db2.gz	FHHRESJNASNVGQ-UHFFFAOYSA-N	-1	0	429.414	2.447	50	5		IEBARM
CC(C)N(c1ccccc1)c1ncnc(N[C@@H](CCS(C)(=O)=O)C(=O)[O-])c1[N+](=O)[O-]	ZINC000004109968	569459126	/nfs/dbraw/zinc/45/91/26/569459126.db2.gz	KVUPDEPGVRBCJN-AWEZNQCLSA-N	-1	0	437.478	2.231	50	5		IEBARM
CSCC[C@@H](NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)[O-]	ZINC000008738835	569472458	/nfs/dbraw/zinc/47/24/58/569472458.db2.gz	ITLZRNKCXXGMJI-XDPMZMSMSA-N	-1	0	433.442	2.281	50	5		IEBARM
CCc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)N3CCN(C(C)=O)CC3)c([O-])n2n1	ZINC000012341939	522537170	/nfs/dbraw/zinc/53/71/70/522537170.db2.gz	CZBXMYKEISEAOU-INIZCTEOSA-N	-1	0	430.490	2.221	50	5		IEBARM
COc1cc([N-]S(=O)(=O)c2ccc(Nc3ccc4nonc4c3[N+](=O)[O-])cc2)ncn1	ZINC000022589869	522756103	/nfs/dbraw/zinc/75/61/03/522756103.db2.gz	XPQVRCFWGCHTNU-UHFFFAOYSA-N	-1	0	443.401	2.474	50	5		IEBARM
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)[N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1	ZINC000170609439	569144803	/nfs/dbraw/zinc/14/48/03/569144803.db2.gz	PMWVNNIFRMEUMU-DOMZBBRYSA-N	-1	0	429.495	2.480	50	5		IEBARM
CCC1C(=O)N=C(S[C@@H](CC(=O)OC)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)N=C1[O-]	ZINC000009329746	569295598	/nfs/dbraw/zinc/29/55/98/569295598.db2.gz	SWTLHASAULPZSK-LBPRGKRZSA-N	-1	0	440.409	2.160	50	5		IEBARM
Cc1nc2sc3c(c2c(=O)n1[N-]C(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)CCC3	ZINC000002778131	569420836	/nfs/dbraw/zinc/42/08/36/569420836.db2.gz	KMPIBMVMVPQYCB-UHFFFAOYSA-N	-1	0	440.441	2.385	50	5		IEBARM
CS(=O)(=O)c1ccc(-c2ccc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)nn1	ZINC000009650562	569556493	/nfs/dbraw/zinc/55/64/93/569556493.db2.gz	MICMIQWVAUPMSM-UHFFFAOYSA-N	-1	0	434.455	2.256	50	5		IEBARM
COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@H]2CCCO2)cc1[N+](=O)[O-]	ZINC000012508238	525088541	/nfs/dbraw/zinc/08/85/41/525088541.db2.gz	GTYFILMYZAVDOK-CYBMUJFWSA-N	-1	0	435.458	2.313	50	5		IEBARM
COc1n[nH]c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3OC)cc2)c1[N+](=O)[O-]	ZINC000008450379	556181298	/nfs/dbraw/zinc/18/12/98/556181298.db2.gz	STKBCMJBLWWPGL-UHFFFAOYSA-N	-1	0	447.429	2.388	50	5		IEBARM
CSCC[C@H](NC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1)C(=O)[O-]	ZINC000015746095	556548238	/nfs/dbraw/zinc/54/82/38/556548238.db2.gz	UJRCCEGZLHCXHO-AYYGCFCKSA-N	-1	0	433.442	2.281	50	5		IEBARM
COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)ncn1	ZINC000001779634	568906730	/nfs/dbraw/zinc/90/67/30/568906730.db2.gz	RSFKNFOTRSUYOF-UHFFFAOYSA-N	-1	0	429.414	2.447	50	5		IEBARM
CCOc1ccc([N-]S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c([N+](=O)[O-])c1	ZINC000089991054	569170032	/nfs/dbraw/zinc/17/00/32/569170032.db2.gz	ZZTZIJFDDTVPRV-UHFFFAOYSA-N	-1	0	429.476	2.045	50	5		IEBARM
CS(=O)(=O)c1ccc(-c2cccc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])c2)nn1	ZINC000009572674	569547832	/nfs/dbraw/zinc/54/78/32/569547832.db2.gz	BSOVHZUZAWEBSW-UHFFFAOYSA-N	-1	0	434.455	2.256	50	5		IEBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)Nc1ccc(Cl)cc1	ZINC000100961499	557208210	/nfs/dbraw/zinc/20/82/10/557208210.db2.gz	JWEJLPNFYTZLCF-HZPDHXFCSA-N	-1	0	428.792	2.180	50	5		IEBARM
CCN(CC)S(=O)(=O)c1ccc(OC)c([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1	ZINC000009561869	569297313	/nfs/dbraw/zinc/29/73/13/569297313.db2.gz	WNNFKOLITRNWDN-UHFFFAOYSA-N	-1	0	443.503	2.435	50	5		IEBARM
O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Cl)cc3)c(=O)c1=2)Nc1ccccc1[N+](=O)[O-]	ZINC000020182645	569355435	/nfs/dbraw/zinc/35/54/35/569355435.db2.gz	ONZYGUCCCQWLRO-CVEARBPZSA-N	-1	0	428.792	2.180	50	5		IEBARM
COc1ccc(CNC(=O)c2c[nH]nc2[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000095466373	569370886	/nfs/dbraw/zinc/37/08/86/569370886.db2.gz	QDIPGHRJPZKNHG-UHFFFAOYSA-N	-1	0	431.430	2.057	50	5		IEBARM
O=C(CC[C@H]1CCOC1)[N-]S(=O)(=O)c1cc(Br)c(F)cc1[N+](=O)[O-]	ZINC000225855531	569409436	/nfs/dbraw/zinc/40/94/36/569409436.db2.gz	IYBJUWGDTQKLCI-QMMMGPOBSA-N	-1	0	425.232	2.118	50	5		IEBARM
COc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCC[C@H]43)C2=O)cc1	ZINC000230036428	569418220	/nfs/dbraw/zinc/41/82/20/569418220.db2.gz	IDGAXNQYNWYTJZ-PGRDOPGGSA-N	-1	0	436.424	2.398	50	5		IEBARM
CSCC[C@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1)C(=O)[O-]	ZINC000002949214	569426694	/nfs/dbraw/zinc/42/66/94/569426694.db2.gz	UJRCCEGZLHCXHO-XFNCEPBJSA-N	-1	0	433.442	2.281	50	5		IEBARM