smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc([N-]S(=O)(=O)c2ccc(N3CCN(CC(C)(C)O)CC3)c([N+](=O)[O-])c2)c(C)c1	ZINC000058328546	195377908	/nfs/dbraw/zinc/37/79/08/195377908.db2.gz	LSEIPZMFKCQVKK-UHFFFAOYSA-N	-1	3	462.572	2.905	50	5		JFBAHM
CCOC(=O)c1[n-]c(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C(=O)OCC)c1C	ZINC000009469053	555250300	/nfs/dbraw/zinc/25/03/00/555250300.db2.gz	NAOHYKTYWOXNFX-UHFFFAOYSA-N	-1	3	489.481	2.778	50	5		JFBAHM
C[C@@H](OC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)C(=O)c1ccc(Cl)cc1	ZINC000013857231	555636119	/nfs/dbraw/zinc/63/61/19/555636119.db2.gz	ILCFQSMMBHZJHV-DOMZBBRYSA-N	-1	3	459.842	2.556	50	5		JFBAHM
CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)[C@@H]2C1	ZINC000017028565	556207276	/nfs/dbraw/zinc/20/72/76/556207276.db2.gz	FNDAVVMWWQOOQE-AVRDEDQJSA-N	-1	3	453.430	2.520	50	5		JFBAHM
O=C([N-]N1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C1=O)c1ccc([N+](=O)[O-])cc1	ZINC000033354616	526842551	/nfs/dbraw/zinc/84/25/51/526842551.db2.gz	OWQHQXWJIFQNMH-UHFFFAOYSA-N	-1	3	451.307	2.505	50	5		JFBAHM
CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)N1	ZINC000000653508	553734213	/nfs/dbraw/zinc/73/42/13/553734213.db2.gz	XGABNDVDMQXJKB-ZDUSSCGKSA-N	-1	3	466.170	2.668	50	5		JFBAHM
COc1ccc([N-]S(=O)(=O)c2ccc(Oc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])cc2)cc1	ZINC000009631558	555460432	/nfs/dbraw/zinc/46/04/32/555460432.db2.gz	ZOJIAIPJHMFPNQ-UHFFFAOYSA-N	-1	3	479.492	2.844	50	5		JFBAHM
O=c1ccc(-c2ccc(F)cc2)nn1CC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl	ZINC000009844613	555545073	/nfs/dbraw/zinc/54/50/73/555545073.db2.gz	TVNQTTYWKLPSBN-UHFFFAOYSA-N	-1	3	452.851	2.590	50	5		JFBAHM
Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])cc1	ZINC000009986071	555585037	/nfs/dbraw/zinc/58/50/37/555585037.db2.gz	SVFJDMOZSDJTGF-CMDGGOBGSA-N	-1	3	467.887	2.629	50	5		JFBAHM
CC[C@@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)NCc2cccnc2)nn1C	ZINC000096203471	569737371	/nfs/dbraw/zinc/73/73/71/569737371.db2.gz	VCSPVEYGPPIATK-CQSZACIVSA-N	-1	3	488.526	2.522	50	5		JFBAHM
CCn1nc(C(=O)NC(C)C)c(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(C)C	ZINC000096203536	569737576	/nfs/dbraw/zinc/73/75/76/569737576.db2.gz	FXVMOIPVHYQUOH-UHFFFAOYSA-N	-1	3	453.521	2.737	50	5		JFBAHM
COc1cc(N2C(=O)[C@@H]3C(c4ccc(Br)cc4)=NOC3=C2[O-])c(C)cc1[N+](=O)[O-]	ZINC000103991977	569839774	/nfs/dbraw/zinc/83/97/74/569839774.db2.gz	VAOUZQHWGAIHCX-NVXWUHKLSA-N	-1	3	460.240	2.967	50	5		JFBAHM
COc1cc(-n2c([O-])c3onc(-c4ccc(Br)cc4)c3c2O)c(C)cc1[N+](=O)[O-]	ZINC000103991977	569839775	/nfs/dbraw/zinc/83/97/75/569839775.db2.gz	VAOUZQHWGAIHCX-NVXWUHKLSA-N	-1	3	460.240	2.967	50	5		JFBAHM
CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)[C@H]2C1	ZINC000245328555	570065889	/nfs/dbraw/zinc/06/58/89/570065889.db2.gz	UZDODSAFDFBGJD-XXBNENTESA-N	-1	3	483.912	2.789	50	5		JFBAHM
Cc1ccc(C2=NC([N-]C(=O)COc3cccc([N+](=O)[O-])c3)=S=C2NC(=O)c2ccco2)cc1	ZINC000334158876	570184481	/nfs/dbraw/zinc/18/44/81/570184481.db2.gz	VCGXZFPHEPLMEV-UHFFFAOYSA-N	-1	3	478.486	2.875	50	5		JFBAHM
Cc1c(C(=O)NCc2ccco2)nn(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(C)C	ZINC000096203494	129986343	/nfs/dbraw/zinc/98/63/43/129986343.db2.gz	FCBROZKITJLQCL-UHFFFAOYSA-N	-1	3	477.499	2.639	50	5		JFBAHM
Cc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCc2cccc([N+](=O)[O-])c2)c1	ZINC000009382007	555145669	/nfs/dbraw/zinc/14/56/69/555145669.db2.gz	OVTQROWPZOUEHI-UHFFFAOYSA-N	-1	3	450.480	2.744	50	5		JFBAHM
CCOc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCc2ccc([N+](=O)[O-])cc2)cc1	ZINC000009382021	555145941	/nfs/dbraw/zinc/14/59/41/555145941.db2.gz	MZGIBCDHRRJMIQ-UHFFFAOYSA-N	-1	3	480.506	2.834	50	5		JFBAHM
CC[C@H](C)NC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]CC(C)C)n(C)n1	ZINC000096203457	569737377	/nfs/dbraw/zinc/73/73/77/569737377.db2.gz	KXIBQYAXLHAOEP-ZDUSSCGKSA-N	-1	3	453.521	2.583	50	5		JFBAHM
COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCC(C)C)nn1C(C)C	ZINC000096203598	569737621	/nfs/dbraw/zinc/73/76/21/569737621.db2.gz	LJDXVJVRZLDOMD-UHFFFAOYSA-N	-1	3	497.574	2.783	50	5		JFBAHM
CC[C@H](C)NC(=O)c1nn(C(C)C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]CCOC)c1C	ZINC000096203604	569737694	/nfs/dbraw/zinc/73/76/94/569737694.db2.gz	CRHSUXFQBTXYBL-AWEZNQCLSA-N	-1	3	497.574	2.926	50	5		JFBAHM
CCN(c1ccc([C@]([O-])(C(=O)OC)C(F)(F)F)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000016213136	521492915	/nfs/dbraw/zinc/49/29/15/521492915.db2.gz	NDCUBBUQYYSDJD-KRWDZBQOSA-N	-1	3	462.402	2.733	50	5		JFBAHM
CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2ccco2)nn1C	ZINC000096279380	535179467	/nfs/dbraw/zinc/17/94/67/535179467.db2.gz	HPTPTVJOSIBUIK-UHFFFAOYSA-N	-1	3	477.499	2.640	50	5		JFBAHM
Cc1ccc([N-]S(=O)(=O)c2ccc(N3CCC(NS(C)(=O)=O)CC3)c([N+](=O)[O-])c2)c(C)c1	ZINC000009378611	555140282	/nfs/dbraw/zinc/14/02/82/555140282.db2.gz	FRKOEFJFMRDCMM-UHFFFAOYSA-N	-1	3	482.584	2.530	50	5		JFBAHM
CCNC(=O)N1CCN(c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])CC1	ZINC000084791055	569709682	/nfs/dbraw/zinc/70/96/82/569709682.db2.gz	CJYGVNDMMXSYHY-UHFFFAOYSA-N	-1	3	461.544	2.864	50	5		JFBAHM
CC[C@@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCCC2)nn1C	ZINC000096203502	569737419	/nfs/dbraw/zinc/73/74/19/569737419.db2.gz	QGMDJTGQVAFSQM-CYBMUJFWSA-N	-1	3	465.532	2.742	50	5		JFBAHM
CC[C@H](C)NC(=O)c1nn(C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]CC(C)C)c1C	ZINC000096203491	569737440	/nfs/dbraw/zinc/73/74/40/569737440.db2.gz	BMXMUMGMBOIXNS-ZDUSSCGKSA-N	-1	3	467.548	2.892	50	5		JFBAHM
CC[C@@H](C)NC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]CC(C)C)n(C)n1	ZINC000096203456	569737467	/nfs/dbraw/zinc/73/74/67/569737467.db2.gz	KXIBQYAXLHAOEP-CYBMUJFWSA-N	-1	3	453.521	2.583	50	5		JFBAHM
CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N(C)CCC)nn1C	ZINC000096203525	569737636	/nfs/dbraw/zinc/73/76/36/569737636.db2.gz	WZNVLWUSWNDYHD-UHFFFAOYSA-N	-1	3	453.521	2.599	50	5		JFBAHM
CCCNC(=O)c1nn(C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-][C@H](C)CC)c1C	ZINC000096203814	569737662	/nfs/dbraw/zinc/73/76/62/569737662.db2.gz	SCMZAEVSTPAKDD-GFCCVEGCSA-N	-1	3	453.521	2.646	50	5		JFBAHM
CCCNC(=O)c1nn(CC)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]C(C)C)c1C	ZINC000096203790	569737763	/nfs/dbraw/zinc/73/77/63/569737763.db2.gz	NOKGKEWQYDJQCP-UHFFFAOYSA-N	-1	3	453.521	2.738	50	5		JFBAHM
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCNC(=O)c2ccc([O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000019923960	555540617	/nfs/dbraw/zinc/54/06/17/555540617.db2.gz	MHOPGNTVSWUVFT-JOCHJYFZSA-N	-1	3	495.488	2.681	50	5		JFBAHM
C[C@@H](OC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)C(=O)c1ccc(Cl)cc1	ZINC000013857233	555636078	/nfs/dbraw/zinc/63/60/78/555636078.db2.gz	ILCFQSMMBHZJHV-IUODEOHRSA-N	-1	3	459.842	2.556	50	5		JFBAHM
Cc1ccc([N-]S(=O)(=O)c2ccc(NC3CCN(S(C)(=O)=O)CC3)c([N+](=O)[O-])c2)c(C)c1	ZINC000014093754	555686227	/nfs/dbraw/zinc/68/62/27/555686227.db2.gz	KVSFWGQQMSUPNN-UHFFFAOYSA-N	-1	3	482.584	2.848	50	5		JFBAHM
CN(Cc1ccc(F)cc1)S(=O)(=O)c1nnc([N-]C(=O)c2cccc([N+](=O)[O-])c2)s1	ZINC000020565380	555819800	/nfs/dbraw/zinc/81/98/00/555819800.db2.gz	KJKNUWBXKNWWRI-UHFFFAOYSA-N	-1	3	451.461	2.658	50	5		JFBAHM
Cc1c(C(=O)NCC(C)C)nn(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CC(C)C	ZINC000096203486	569737429	/nfs/dbraw/zinc/73/74/29/569737429.db2.gz	NYRDOIBDERPUHD-UHFFFAOYSA-N	-1	3	467.548	2.749	50	5		JFBAHM
COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCCC2)nn1C(C)C	ZINC000096203600	569737525	/nfs/dbraw/zinc/73/75/25/569737525.db2.gz	ZZMMTJCXGBBDKF-UHFFFAOYSA-N	-1	3	495.558	2.634	50	5		JFBAHM
CCCN(C)C(=O)c1nn(CC)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]C2CC2)c1C	ZINC000096203576	569737528	/nfs/dbraw/zinc/73/75/28/569737528.db2.gz	ILZFJQXFDYJXTM-UHFFFAOYSA-N	-1	3	465.532	2.835	50	5		JFBAHM
COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC(C)C)nn1C(C)C	ZINC000096203602	569737586	/nfs/dbraw/zinc/73/75/86/569737586.db2.gz	DKCKYROAYXMGHY-UHFFFAOYSA-N	-1	3	483.547	2.536	50	5		JFBAHM
O=C([N-]c1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000102927092	130399568	/nfs/dbraw/zinc/39/95/68/130399568.db2.gz	BQAVFTVDVDDNJL-UHFFFAOYSA-N	-1	3	479.408	2.953	50	5		JFBAHM
O=C([N-]N1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C1=O)c1cccc([N+](=O)[O-])c1	ZINC000008435493	554587663	/nfs/dbraw/zinc/58/76/63/554587663.db2.gz	QPKAGGJLXJJLSC-UHFFFAOYSA-N	-1	3	451.307	2.505	50	5		JFBAHM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(-c2ccc(N3CCN(C)CC3)nn2)cc1	ZINC000009714665	555444345	/nfs/dbraw/zinc/44/43/45/555444345.db2.gz	LLKFANAYAGFPLJ-UHFFFAOYSA-N	-1	3	468.539	2.913	50	5		JFBAHM
CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(=O)(=O)CC)[C@H](c2cccc([N+](=O)[O-])c2)C1	ZINC000072314520	569702034	/nfs/dbraw/zinc/70/20/34/569702034.db2.gz	ODSCMLYDUHVSDM-IBGZPJMESA-N	-1	3	466.541	2.857	50	5		JFBAHM
CCCN(C)C(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-][C@H](C)CC)n(C)n1	ZINC000096203470	569737373	/nfs/dbraw/zinc/73/73/73/569737373.db2.gz	WUGCUXIAAJUODP-CYBMUJFWSA-N	-1	3	453.521	2.679	50	5		JFBAHM
CCCN(C)C(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]C(C)(C)C)n(C)n1	ZINC000096203477	569737388	/nfs/dbraw/zinc/73/73/88/569737388.db2.gz	KCZFSRXLRQUYQS-UHFFFAOYSA-N	-1	3	453.521	2.679	50	5		JFBAHM
Cc1c(C(=O)NCC(C)C)nn(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(C)C	ZINC000096203493	569737446	/nfs/dbraw/zinc/73/74/46/569737446.db2.gz	RPXCFXCSUUNGMQ-UHFFFAOYSA-N	-1	3	453.521	2.502	50	5		JFBAHM
CC[C@@H](C)NC(=O)c1nn(C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]CC(C)C)c1C	ZINC000096203490	569737463	/nfs/dbraw/zinc/73/74/63/569737463.db2.gz	BMXMUMGMBOIXNS-CYBMUJFWSA-N	-1	3	467.548	2.892	50	5		JFBAHM
CCn1nc(C(=O)NCc2ccco2)c(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C1CC1	ZINC000096203571	569737638	/nfs/dbraw/zinc/73/76/38/569737638.db2.gz	VKEWUDCIVCBMLO-UHFFFAOYSA-N	-1	3	489.510	2.876	50	5		JFBAHM
CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCCOC)nn1C(C)(C)C	ZINC000096203672	569737715	/nfs/dbraw/zinc/73/77/15/569737715.db2.gz	JTIJLYCPVMJZLA-UHFFFAOYSA-N	-1	3	497.574	2.712	50	5		JFBAHM
CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)[C@@H]2C1	ZINC000036316840	569763456	/nfs/dbraw/zinc/76/34/56/569763456.db2.gz	MBWTUNSTIINXQH-GBXCKJPGSA-N	-1	3	479.493	2.780	50	5		JFBAHM
C[C@@H](C(=O)OCc1nc2scc(-c3ccco3)c2c(=O)[n-]1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O	ZINC000012681322	195084369	/nfs/dbraw/zinc/08/43/69/195084369.db2.gz	PQFXNGHQMRBGGR-JTQLQIEISA-N	-1	3	494.441	2.881	50	5		JFBAHM
Cc1ccc(C(=O)N2CCC(c3nc4c(nnn4Cc4ccc([N+](=O)[O-])cc4)c(=O)[n-]3)CC2)cc1	ZINC000020444587	526088632	/nfs/dbraw/zinc/08/86/32/526088632.db2.gz	HTVVASDAFWLPAK-UHFFFAOYSA-N	-1	3	473.493	2.799	50	5		JFBAHM
CC(C)C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)NCc2ccco2)nn1C	ZINC000096291340	535170142	/nfs/dbraw/zinc/17/01/42/535170142.db2.gz	BRUUTZNWVWSFAS-UHFFFAOYSA-N	-1	3	477.499	2.578	50	5		JFBAHM
CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)N1	ZINC000000653511	553734261	/nfs/dbraw/zinc/73/42/61/553734261.db2.gz	XGABNDVDMQXJKB-CYBMUJFWSA-N	-1	3	466.170	2.668	50	5		JFBAHM
COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)cc1C(=O)N1CCOCC1	ZINC000009356154	555120970	/nfs/dbraw/zinc/12/09/70/555120970.db2.gz	AEAAPNJIHXADGC-UHFFFAOYSA-N	-1	3	455.876	2.530	50	5		JFBAHM
C[C@H](OC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)C(=O)c1ccc(Cl)cc1	ZINC000013857234	555636178	/nfs/dbraw/zinc/63/61/78/555636178.db2.gz	ILCFQSMMBHZJHV-SWLSCSKDSA-N	-1	3	459.842	2.556	50	5		JFBAHM
CCNC(=O)N1CCN(c2ccc(S(=O)(=O)[N-]c3ccccc3Cl)cc2[N+](=O)[O-])CC1	ZINC000084791056	569709700	/nfs/dbraw/zinc/70/97/00/569709700.db2.gz	ULTVHAHAZWNUJO-UHFFFAOYSA-N	-1	3	467.935	2.901	50	5		JFBAHM
C[C@@]1(c2ccc(CNC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2)NC(=O)[N-]C1=O	ZINC000225533018	570003172	/nfs/dbraw/zinc/00/31/72/570003172.db2.gz	KEFVZWRCXHTERD-QHCPKHFHSA-N	-1	3	451.483	2.570	50	5		JFBAHM
C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-]	ZINC000009883477	195011798	/nfs/dbraw/zinc/01/17/98/195011798.db2.gz	NTIBOYYUJMTONA-SNVBAGLBSA-N	-1	3	476.294	2.750	50	5		JFBAHM
O=C([N-]N1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C1=O)c1ccc([N+](=O)[O-])cc1	ZINC000033354615	526841927	/nfs/dbraw/zinc/84/19/27/526841927.db2.gz	MYNDJWWGSCNOLD-UHFFFAOYSA-N	-1	3	451.307	2.505	50	5		JFBAHM
CC[C@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCCC2)nn1C	ZINC000096203503	569737427	/nfs/dbraw/zinc/73/74/27/569737427.db2.gz	QGMDJTGQVAFSQM-ZDUSSCGKSA-N	-1	3	465.532	2.742	50	5		JFBAHM
CC[C@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC2CC2)nn1CC	ZINC000096203559	569737520	/nfs/dbraw/zinc/73/75/20/569737520.db2.gz	ORRYZHSSLUPDER-LBPRGKRZSA-N	-1	3	465.532	2.881	50	5		JFBAHM
CCn1nc(C(=O)NCC(C)C)c(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(C)C	ZINC000096203531	569737582	/nfs/dbraw/zinc/73/75/82/569737582.db2.gz	PSICMPYXWUWHTG-UHFFFAOYSA-N	-1	3	467.548	2.984	50	5		JFBAHM
O=C(NCCNc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-])c1ccc([O-])cc1	ZINC000036395534	569774908	/nfs/dbraw/zinc/77/49/08/569774908.db2.gz	FOVVMXNAAIYZKN-UHFFFAOYSA-N	-1	3	462.528	2.707	50	5		JFBAHM
COc1cc(N2C(=O)[C@H]3C(c4ccc(Br)cc4)=NOC3=C2[O-])c(C)cc1[N+](=O)[O-]	ZINC000103991973	569839726	/nfs/dbraw/zinc/83/97/26/569839726.db2.gz	VAOUZQHWGAIHCX-DOTOQJQBSA-N	-1	3	460.240	2.967	50	5		JFBAHM
COc1cc(-n2c([O-])c3onc(-c4ccc(Br)cc4)c3c2O)c(C)cc1[N+](=O)[O-]	ZINC000103991973	569839727	/nfs/dbraw/zinc/83/97/27/569839727.db2.gz	VAOUZQHWGAIHCX-DOTOQJQBSA-N	-1	3	460.240	2.967	50	5		JFBAHM
Cc1ccc(C2=NC([N-]C(=O)COc3ccccc3[N+](=O)[O-])=S=C2NC(=O)c2ccco2)cc1	ZINC000334158870	570184458	/nfs/dbraw/zinc/18/44/58/570184458.db2.gz	IREZNQRXTUFZJS-UHFFFAOYSA-N	-1	3	478.486	2.875	50	5		JFBAHM
CCN(c1ccc([C@@]([O-])(C(=O)OC)C(F)(F)F)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000016213134	521492817	/nfs/dbraw/zinc/49/28/17/521492817.db2.gz	NDCUBBUQYYSDJD-QGZVFWFLSA-N	-1	3	462.402	2.733	50	5		JFBAHM
O=C([N-]N1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C1=O)c1cccc([N+](=O)[O-])c1	ZINC000033354621	526842027	/nfs/dbraw/zinc/84/20/27/526842027.db2.gz	XNMDBUJRIDVZFR-UHFFFAOYSA-N	-1	3	451.307	2.505	50	5		JFBAHM
O=C(CC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(I)cc1	ZINC000000944191	553878346	/nfs/dbraw/zinc/87/83/46/553878346.db2.gz	OZZNQZPXCNLPDR-UHFFFAOYSA-N	-1	3	475.264	2.507	50	5		JFBAHM
CCOc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCc2cccc([N+](=O)[O-])c2)cc1	ZINC000009382022	555145901	/nfs/dbraw/zinc/14/59/01/555145901.db2.gz	LTSOSJOEQHXZDP-UHFFFAOYSA-N	-1	3	480.506	2.834	50	5		JFBAHM
COCCNC(=O)c1nn(C(C)C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]C(C)(C)C)c1C	ZINC000096203608	569737685	/nfs/dbraw/zinc/73/76/85/569737685.db2.gz	BOUYLXGESCGQBN-UHFFFAOYSA-N	-1	3	497.574	2.926	50	5		JFBAHM
COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)[N-]C(=O)Nc1nc(C)cc(C)n1	ZINC000001031397	194006038	/nfs/dbraw/zinc/00/60/38/194006038.db2.gz	GNHRUHJBHAJFOQ-UHFFFAOYSA-N	-1	3	454.237	2.743	50	5		JFBAHM
CS(=O)(=O)c1ccc([N-]c2ncnc(Nc3ccc(S(C)(=O)=O)cc3)c2[N+](=O)[O-])cc1	ZINC000021522627	195303614	/nfs/dbraw/zinc/30/36/14/195303614.db2.gz	JOQHNRHODQXVAL-UHFFFAOYSA-N	-1	3	463.497	2.679	50	5		JFBAHM
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCNC(=O)c2ccc([O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000019923962	522877706	/nfs/dbraw/zinc/87/77/06/522877706.db2.gz	MHOPGNTVSWUVFT-QFIPXVFZSA-N	-1	3	495.488	2.681	50	5		JFBAHM
O=C1S/C(=C/c2ccc(F)cc2)C(=O)N1CC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000033683871	527102326	/nfs/dbraw/zinc/10/23/26/527102326.db2.gz	CXGSVMWFLLYSRC-RVDMUPIBSA-N	-1	3	451.457	2.749	50	5		JFBAHM
Cc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCc2ccc([N+](=O)[O-])cc2)c1	ZINC000009382006	555145728	/nfs/dbraw/zinc/14/57/28/555145728.db2.gz	XGFIALIUMWPCAL-UHFFFAOYSA-N	-1	3	450.480	2.744	50	5		JFBAHM
O=C(C(=C([O-])c1ccc([N+](=O)[O-])cc1)n1ccccc1=O)N1CCN(c2ccccc2F)CC1	ZINC000009601612	555426805	/nfs/dbraw/zinc/42/68/05/555426805.db2.gz	LCIQIOKWXNJHGF-QFIPXVFZSA-N	-1	3	464.453	2.668	50	5		JFBAHM
C[C@H](C(=O)OCc1nc2scc(-c3ccco3)c2c(=O)[n-]1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O	ZINC000009712563	555437384	/nfs/dbraw/zinc/43/73/84/555437384.db2.gz	PQFXNGHQMRBGGR-SNVBAGLBSA-N	-1	3	494.441	2.881	50	5		JFBAHM
CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)[C@@H]2C1	ZINC000016972618	556192178	/nfs/dbraw/zinc/19/21/78/556192178.db2.gz	MBWTUNSTIINXQH-RDPSFJRHSA-N	-1	3	479.493	2.780	50	5		JFBAHM
CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(=O)(=O)CC)[C@@H](c2cccc([N+](=O)[O-])c2)C1	ZINC000072314521	569702022	/nfs/dbraw/zinc/70/20/22/569702022.db2.gz	ODSCMLYDUHVSDM-LJQANCHMSA-N	-1	3	466.541	2.857	50	5		JFBAHM
CC[C@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCC(C)C)nn1C	ZINC000096203501	569737400	/nfs/dbraw/zinc/73/74/00/569737400.db2.gz	JWDNLEIKEJAVKG-ZDUSSCGKSA-N	-1	3	467.548	2.892	50	5		JFBAHM
CCCN(C)C(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]CC(C)C)n(C)n1	ZINC000096203460	569737406	/nfs/dbraw/zinc/73/74/06/569737406.db2.gz	XYPWUCGITBRJNH-UHFFFAOYSA-N	-1	3	453.521	2.537	50	5		JFBAHM
CCn1nc(C(=O)N2CCCC2)c(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(C)C	ZINC000096203533	569737522	/nfs/dbraw/zinc/73/75/22/569737522.db2.gz	AEIRTJCUHZEVNU-UHFFFAOYSA-N	-1	3	465.532	2.835	50	5		JFBAHM
CCn1nc(C(=O)N2CCCC2)c(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C1CC1	ZINC000096203572	569737556	/nfs/dbraw/zinc/73/75/56/569737556.db2.gz	KWMJLFXXRKMGRT-UHFFFAOYSA-N	-1	3	463.516	2.589	50	5		JFBAHM
O=C(C[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)OCc1cc([N+](=O)[O-])cc2c1OCOC2	ZINC000020889954	195236791	/nfs/dbraw/zinc/23/67/91/195236791.db2.gz	ARFAQHHVBLXTGX-UHFFFAOYSA-N	-1	3	477.278	2.790	50	5		JFBAHM
Cc1c(C(N)=O)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(C)C	ZINC000096279235	130022485	/nfs/dbraw/zinc/02/24/85/130022485.db2.gz	JSDITMOBQWLQAO-UHFFFAOYSA-N	-1	3	459.484	2.667	50	5		JFBAHM
O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1)c1cccc([N+](=O)[O-])c1	ZINC000008927428	554825003	/nfs/dbraw/zinc/82/50/03/554825003.db2.gz	LVTMPNQLDYLEJW-LBPRGKRZSA-N	-1	3	480.260	2.821	50	5		JFBAHM
O=c1cc(Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2ccc(F)cc2)[nH]c(=O)[n-]1	ZINC000009382056	555145967	/nfs/dbraw/zinc/14/59/67/555145967.db2.gz	USWOBRGLUYMXJW-UHFFFAOYSA-N	-1	3	454.443	2.574	50	5		JFBAHM
O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1)c1cccc([N+](=O)[O-])c1	ZINC000009591242	555404684	/nfs/dbraw/zinc/40/46/84/555404684.db2.gz	LVTMPNQLDYLEJW-GFCCVEGCSA-N	-1	3	480.260	2.821	50	5		JFBAHM
Cc1c(C(=O)NCc2ccco2)nn(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CC(C)C	ZINC000096203487	569737393	/nfs/dbraw/zinc/73/73/93/569737393.db2.gz	OIVFTUFZMCUYFP-UHFFFAOYSA-N	-1	3	491.526	2.886	50	5		JFBAHM
CCn1nc(C(=O)NC[C@@H]2CCCO2)c(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(C)C	ZINC000096203791	569737787	/nfs/dbraw/zinc/73/77/87/569737787.db2.gz	BJADDGWMHBGQAP-INIZCTEOSA-N	-1	3	495.558	2.507	50	5		JFBAHM
COc1cc(N2C(=O)[C@H]3C(c4ccc(Br)cc4)=NOC3=C2[O-])c(C)cc1[N+](=O)[O-]	ZINC000103991967	569839746	/nfs/dbraw/zinc/83/97/46/569839746.db2.gz	VAOUZQHWGAIHCX-RDJZCZTQSA-N	-1	3	460.240	2.967	50	5		JFBAHM
COc1cc(-n2c([O-])c3onc(-c4ccc(Br)cc4)c3c2O)c(C)cc1[N+](=O)[O-]	ZINC000103991967	569839747	/nfs/dbraw/zinc/83/97/47/569839747.db2.gz	VAOUZQHWGAIHCX-RDJZCZTQSA-N	-1	3	460.240	2.967	50	5		JFBAHM
COCCCNC(=O)CN(C)c1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1[N+](=O)[O-]	ZINC000009968782	195041681	/nfs/dbraw/zinc/04/16/81/195041681.db2.gz	ONIIXMSMYXSDAG-UHFFFAOYSA-N	-1	3	464.544	2.601	50	5		JFBAHM
CC[C@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)NCc2cccnc2)nn1C	ZINC000096203472	129986063	/nfs/dbraw/zinc/98/60/63/129986063.db2.gz	VCSPVEYGPPIATK-AWEZNQCLSA-N	-1	3	488.526	2.522	50	5		JFBAHM
O=C(Nc1ccc2c(c1)C(=O)[N-]C2=O)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000002834657	554368867	/nfs/dbraw/zinc/36/88/67/554368867.db2.gz	NIXVIDRLSNVJJW-UHFFFAOYSA-N	-1	3	451.416	2.564	50	5		JFBAHM
O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1)c1ccc([N+](=O)[O-])cc1	ZINC000008927432	554824935	/nfs/dbraw/zinc/82/49/35/554824935.db2.gz	GRYAZVXBBVVNAC-LBPRGKRZSA-N	-1	3	480.260	2.821	50	5		JFBAHM
C[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)Nc1ccc(F)cc1[N+](=O)[O-]	ZINC000009492805	555273527	/nfs/dbraw/zinc/27/35/27/555273527.db2.gz	MACRAFFHTJDANA-VIFPVBQESA-N	-1	3	494.284	2.889	50	5		JFBAHM
CCCNC(=O)c1nn(C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-][C@@H](C)CC)c1C	ZINC000096203813	569737651	/nfs/dbraw/zinc/73/76/51/569737651.db2.gz	SCMZAEVSTPAKDD-LBPRGKRZSA-N	-1	3	453.521	2.646	50	5		JFBAHM
Cc1c(C(N)=O)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CC(C)C	ZINC000096203865	569737840	/nfs/dbraw/zinc/73/78/40/569737840.db2.gz	YNMLARUSTXULMX-UHFFFAOYSA-N	-1	3	453.521	2.680	50	5		JFBAHM
COc1cc(N2C(=O)[C@@H]3C(c4ccc(Br)cc4)=NOC3=C2[O-])c(C)cc1[N+](=O)[O-]	ZINC000101075497	569781540	/nfs/dbraw/zinc/78/15/40/569781540.db2.gz	VAOUZQHWGAIHCX-WBVHZDCISA-N	-1	3	460.240	2.967	50	5		JFBAHM
COc1cc(-n2c([O-])c3onc(-c4ccc(Br)cc4)c3c2O)c(C)cc1[N+](=O)[O-]	ZINC000101075497	569781542	/nfs/dbraw/zinc/78/15/42/569781542.db2.gz	VAOUZQHWGAIHCX-WBVHZDCISA-N	-1	3	460.240	2.967	50	5		JFBAHM
Cc1ccc(C2=NC([N-]C(=O)COc3ccc([N+](=O)[O-])cc3)=S=C2NC(=O)c2ccco2)cc1	ZINC000334158872	570184491	/nfs/dbraw/zinc/18/44/91/570184491.db2.gz	REGDUUVLVXGJEV-UHFFFAOYSA-N	-1	3	478.486	2.875	50	5		JFBAHM
C[C@H](OC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)C(=O)c1ccc(Cl)cc1	ZINC000013857232	555636131	/nfs/dbraw/zinc/63/61/31/555636131.db2.gz	ILCFQSMMBHZJHV-WFASDCNBSA-N	-1	3	459.842	2.556	50	5		JFBAHM
CC[C@@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC2CC2)nn1CC	ZINC000096203558	569737569	/nfs/dbraw/zinc/73/75/69/569737569.db2.gz	ORRYZHSSLUPDER-GFCCVEGCSA-N	-1	3	465.532	2.881	50	5		JFBAHM
CCCNC(=O)c1nn(C(C)C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]CCOC)c1C	ZINC000096203881	569737890	/nfs/dbraw/zinc/73/78/90/569737890.db2.gz	KZLOXAOEHCYNIR-UHFFFAOYSA-N	-1	3	483.547	2.537	50	5		JFBAHM
Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1	ZINC000003417424	194317463	/nfs/dbraw/zinc/31/74/63/194317463.db2.gz	SCNXVQRUZROAKA-ZHACJKMWSA-N	-1	3	458.452	2.587	50	5		JFBAHM
O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1)c1ccc([N+](=O)[O-])cc1	ZINC000008927430	526910625	/nfs/dbraw/zinc/91/06/25/526910625.db2.gz	GRYAZVXBBVVNAC-GFCCVEGCSA-N	-1	3	480.260	2.821	50	5		JFBAHM
COc1ccc(S(=O)(=O)[N-]CC(=O)OCc2ccc(C(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1	ZINC000002871526	554395912	/nfs/dbraw/zinc/39/59/12/554395912.db2.gz	LTLHSBVESNWAHG-UHFFFAOYSA-N	-1	3	484.486	2.856	50	5		JFBAHM
CC[C@@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC(C)C)nn1C	ZINC000096203508	569737410	/nfs/dbraw/zinc/73/74/10/569737410.db2.gz	AASMJNXZKUEEJG-GFCCVEGCSA-N	-1	3	453.521	2.644	50	5		JFBAHM
CC[C@@H](C)NC(=O)c1nn(C(C)C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]CCOC)c1C	ZINC000096203603	569737657	/nfs/dbraw/zinc/73/76/57/569737657.db2.gz	CRHSUXFQBTXYBL-CQSZACIVSA-N	-1	3	497.574	2.926	50	5		JFBAHM
C[C@]1(c2ccc(CNC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2)NC(=O)[N-]C1=O	ZINC000225532993	570003176	/nfs/dbraw/zinc/00/31/76/570003176.db2.gz	KEFVZWRCXHTERD-HSZRJFAPSA-N	-1	3	451.483	2.570	50	5		JFBAHM
CCOC(=O)c1[n-]c(COC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C(=O)OCC)c1C	ZINC000013147827	555347661	/nfs/dbraw/zinc/34/76/61/555347661.db2.gz	HKIQEOJKMMDNFJ-UHFFFAOYSA-N	-1	3	495.872	2.711	50	5		JFBAHM
CCN(CC)C(=O)Cn1cnc2sc(C(=O)[N-]c3cc([N+](=O)[O-])ccc3OC)c(C)c2c1=O	ZINC000027534449	556293909	/nfs/dbraw/zinc/29/39/09/556293909.db2.gz	XEXKWWZRZNTQGH-UHFFFAOYSA-N	-1	3	473.511	2.804	50	5		JFBAHM
CCCN(C)C(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-][C@@H](C)CC)n(C)n1	ZINC000096203469	569737433	/nfs/dbraw/zinc/73/74/33/569737433.db2.gz	WUGCUXIAAJUODP-ZDUSSCGKSA-N	-1	3	453.521	2.679	50	5		JFBAHM
COc1ccc([N+](=O)[O-])cc1[N-]C(=O)c1sc2ncn(CC(=O)N3CCCCC3)c(=O)c2c1C	ZINC000002922310	194169727	/nfs/dbraw/zinc/16/97/27/194169727.db2.gz	RSZWFPKGGVHIEU-UHFFFAOYSA-N	-1	3	485.522	2.948	50	5		JFBAHM
C[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-]	ZINC000009883475	195011880	/nfs/dbraw/zinc/01/18/80/195011880.db2.gz	NTIBOYYUJMTONA-JTQLQIEISA-N	-1	3	476.294	2.750	50	5		JFBAHM
CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N-]C(=O)c2ccc([N+](=O)[O-])o2)CC1	ZINC000012523183	521699900	/nfs/dbraw/zinc/69/99/00/521699900.db2.gz	MJAFQVWRTNXIHR-UHFFFAOYSA-N	-1	3	491.570	2.757	50	5		JFBAHM
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O=C(C(=C([O-])c1ccc([N+](=O)[O-])cc1)n1ccccc1=O)N1CCN(c2ccccc2F)CC1	ZINC000009601234	555425727	/nfs/dbraw/zinc/42/57/27/555425727.db2.gz	LCIQIOKWXNJHGF-JOCHJYFZSA-N	-1	3	464.453	2.668	50	5		JFBAHM
CN1CCN(S(=O)(=O)c2ccc([N-]c3ccn(Cc4ccccc4)n3)c([N+](=O)[O-])c2)CC1	ZINC000058306799	569602249	/nfs/dbraw/zinc/60/22/49/569602249.db2.gz	PYRQJTRIIPSCIM-UHFFFAOYSA-N	-1	3	456.528	2.519	50	5		JFBAHM
CC[C@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC(C)C)nn1C	ZINC000096203509	569737385	/nfs/dbraw/zinc/73/73/85/569737385.db2.gz	AASMJNXZKUEEJG-LBPRGKRZSA-N	-1	3	453.521	2.644	50	5		JFBAHM
CC[C@@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCC(C)C)nn1C	ZINC000096203500	569737435	/nfs/dbraw/zinc/73/74/35/569737435.db2.gz	JWDNLEIKEJAVKG-CYBMUJFWSA-N	-1	3	467.548	2.892	50	5		JFBAHM
CCn1nc(C(=O)NC[C@H]2CCCO2)c(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(C)C	ZINC000096203792	569737789	/nfs/dbraw/zinc/73/77/89/569737789.db2.gz	BJADDGWMHBGQAP-MRXNPFEDSA-N	-1	3	495.558	2.507	50	5		JFBAHM
CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)[C@H]2C1	ZINC000245328554	570065945	/nfs/dbraw/zinc/06/59/45/570065945.db2.gz	UZDODSAFDFBGJD-AUSIDOKSSA-N	-1	3	483.912	2.789	50	5		JFBAHM