smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccccc1N(CC(=O)[O-])S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000113879900	206092759	/nfs/dbraw/zinc/09/27/59/206092759.db2.gz	IOUYPTOWXWCLTA-UHFFFAOYSA-N	-1	0	366.351	1.883	40	5		FDBBRM
CNC(=O)c1ccc(OC)c([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1	ZINC000223651118	537530391	/nfs/dbraw/zinc/53/03/91/537530391.db2.gz	OSXNNEHXHNYKBM-UHFFFAOYSA-N	-1	0	365.367	1.764	40	5		FDBBRM
COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])C1=O	ZINC000408548615	537849147	/nfs/dbraw/zinc/84/91/47/537849147.db2.gz	JTRKBLKFPOWDTH-FPYGCLRLSA-N	-1	0	355.690	1.020	40	5		FDBBRM
O=C([O-])CN1C(=O)N/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O	ZINC000408591730	570570191	/nfs/dbraw/zinc/57/01/91/570570191.db2.gz	KDNUYMHDYZRJNV-MDWZMJQESA-N	-1	0	356.294	1.363	40	5		FDBBRM
O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000225630921	132285683	/nfs/dbraw/zinc/28/56/83/132285683.db2.gz	RVRXKNMUJNHZMO-UWWPHRKUSA-N	-1	0	371.393	1.766	40	5		FDBBRM
Cc1nc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)sc1C(=O)N(C)C	ZINC000013891881	204557446	/nfs/dbraw/zinc/55/74/46/204557446.db2.gz	JTEOXFKMASFWSS-UHFFFAOYSA-N	-1	0	370.412	1.862	40	5		FDBBRM
O=C([O-])CCCN(Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1	ZINC000575422844	550462267	/nfs/dbraw/zinc/46/22/67/550462267.db2.gz	WRISEMDFWVFXCJ-CQSZACIVSA-N	-1	0	356.400	1.449	40	5		FDBBRM
O=C([O-])CNc1nc(NCc2ccccc2[N+](=O)[O-])cc(C(F)(F)F)n1	ZINC000328995136	571326533	/nfs/dbraw/zinc/32/65/33/571326533.db2.gz	JGNGKZDABXROCE-UHFFFAOYSA-N	-1	0	371.275	1.356	40	5		FDBBRM
CC(=O)Nc1nnc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)s1	ZINC000224178722	206456332	/nfs/dbraw/zinc/45/63/32/206456332.db2.gz	KTWJWUMJICUHMH-UHFFFAOYSA-N	-1	0	357.373	1.514	40	5		FDBBRM
Nc1cc(N)nc(Sc2c(C(=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])n1	ZINC000016383301	518753576	/nfs/dbraw/zinc/75/35/76/518753576.db2.gz	HICVDTIACOTUBF-UHFFFAOYSA-N	-1	0	352.288	1.307	40	5		FDBBRM
NS(=O)(=O)c1ccc(CNc2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1	ZINC000408712459	570572886	/nfs/dbraw/zinc/57/28/86/570572886.db2.gz	KMWSQYANDCJAMU-UHFFFAOYSA-N	-1	0	351.340	1.553	40	5		FDBBRM
COC(=O)C1=C(C)N(O)C(C)=C(C(=O)[O-])[C@@]1(O)c1cccc([N+](=O)[O-])c1	ZINC000083318711	205652263	/nfs/dbraw/zinc/65/22/63/205652263.db2.gz	CZJCRUOHBLTKCY-INIZCTEOSA-N	-1	0	364.310	1.293	40	5		FDBBRM
CSc1nnc(C)n1[N-]C(=S)NC(=O)c1cccc([N+](=O)[O-])c1C	ZINC000033643151	519590146	/nfs/dbraw/zinc/59/01/46/519590146.db2.gz	FEQSXTMPUJHWPI-UHFFFAOYSA-N	-1	0	366.428	1.783	40	5		FDBBRM
COc1cc(/C=C2\NC(=O)[N-]C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1	ZINC000408737228	570686635	/nfs/dbraw/zinc/68/66/35/570686635.db2.gz	APNNOAVSLVRGMQ-WDZFZDKYSA-N	-1	0	356.294	1.971	40	5		FDBBRM
O=C([N-]N1C(=O)c2ccccc2C1=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000003077452	204076848	/nfs/dbraw/zinc/07/68/48/204076848.db2.gz	MOKRXUNATJZXQE-UHFFFAOYSA-N	-1	0	356.250	1.444	40	5		FDBBRM
CSCC[C@@H](C(=O)[O-])n1c(=O)c2ccc3[nH]c(=O)c4ccc(c1=O)c2c34	ZINC000011851859	518576383	/nfs/dbraw/zinc/57/63/83/518576383.db2.gz	WZPZPUUFOLIGIM-LBPRGKRZSA-N	-1	0	370.386	1.611	40	5		FDBBRM
O=C([O-])CSc1cc2c(c([N+](=O)[O-])c1Cl)-n1c(=O)[nH]nc1CO2	ZINC000012428349	518613083	/nfs/dbraw/zinc/61/30/83/518613083.db2.gz	CIGRXCMKVDUZGA-UHFFFAOYSA-N	-1	0	358.719	1.191	40	5		FDBBRM
O=C([O-])CNc1nc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc(C2CC2)n1	ZINC000328977882	571326505	/nfs/dbraw/zinc/32/65/05/571326505.db2.gz	FWRMUFFTTOLWJY-UHFFFAOYSA-N	-1	0	363.761	2.000	40	5		FDBBRM
Cc1nc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])sc1C(=O)N(C)C	ZINC000013891890	518669219	/nfs/dbraw/zinc/66/92/19/518669219.db2.gz	CGSCGWAOMCHLLL-UHFFFAOYSA-N	-1	0	370.412	1.862	40	5		FDBBRM
CNC(=O)c1ccc(OC)c([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1	ZINC000223643809	537530535	/nfs/dbraw/zinc/53/05/35/537530535.db2.gz	UPBKRKLOPOMKHF-UHFFFAOYSA-N	-1	0	365.367	1.764	40	5		FDBBRM
CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)s1	ZINC000224993706	537542775	/nfs/dbraw/zinc/54/27/75/537542775.db2.gz	OSKCFUDDUDKVHU-UHFFFAOYSA-N	-1	0	371.400	1.904	40	5		FDBBRM
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000005331374	518341514	/nfs/dbraw/zinc/34/15/14/518341514.db2.gz	RVRXKNMUJNHZMO-GFOFROLCSA-N	-1	0	371.393	1.766	40	5		FDBBRM
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2[O-])C1=O	ZINC000409102892	570581601	/nfs/dbraw/zinc/58/16/01/570581601.db2.gz	UNFAERXVHACJQV-PKTIUJEHSA-N	-1	0	352.324	1.898	40	5		FDBBRM
COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cccc([N+](=O)[O-])c2)cc1	ZINC000224863496	537542843	/nfs/dbraw/zinc/54/28/43/537542843.db2.gz	MJPCVQCDYNRDMB-UHFFFAOYSA-N	-1	0	366.351	1.883	40	5		FDBBRM
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc([O-])ccc2[N+](=O)[O-])C1=O	ZINC000409064131	570580707	/nfs/dbraw/zinc/58/07/07/570580707.db2.gz	BUAHIXGQVVCPAA-PKTIUJEHSA-N	-1	0	352.324	1.898	40	5		FDBBRM
CCN1C(=O)N/C(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])C1=O	ZINC000409237556	570585665	/nfs/dbraw/zinc/58/56/65/570585665.db2.gz	VISAJPWLBLDRAC-RUDMXATFSA-N	-1	0	356.132	1.976	40	5		FDBBRM
O=C([O-])CN1C(=O)S/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C1=O	ZINC000409144771	570582440	/nfs/dbraw/zinc/58/24/40/570582440.db2.gz	GOUFECFTHKSTII-SGAXSIHGSA-N	-1	0	352.280	1.444	40	5		FDBBRM
Cn1c(=O)c2c3n(c4ccccc4n3c1=O)c(=O)c(-c1ccccc1)c2[O-]	ZINC000103837032	209257001	/nfs/dbraw/zinc/25/70/01/209257001.db2.gz	LPXQRTHBLFPNIE-UHFFFAOYSA-N	-1	0	359.341	1.575	40	5		FDBBRM
CC(=O)N[C@@H]1CCCC[C@]12CN(Cc1ccc([N+](=O)[O-])c([O-])c1)CCO2	ZINC000306127525	537603340	/nfs/dbraw/zinc/60/33/40/537603340.db2.gz	GASPCBLIBSGSJW-MSOLQXFVSA-N	-1	0	363.414	1.950	40	5		FDBBRM
CCOC(=O)N[C@@H](c1ccccc1[N+](=O)[O-])[P@](=O)([O-])Nc1nc[nH]n1	ZINC000001590129	518232346	/nfs/dbraw/zinc/23/23/46/518232346.db2.gz	WVTCSZQSDHYCSK-SNVBAGLBSA-N	-1	0	370.262	1.755	40	5		FDBBRM
CCN1C(=O)N/C(=C/c2cc(Br)c([O-])c([N+](=O)[O-])c2)C1=O	ZINC000009324511	207265338	/nfs/dbraw/zinc/26/53/38/207265338.db2.gz	FUZRIPWSQQYLHF-XBXARRHUSA-N	-1	0	356.132	1.976	40	5		FDBBRM
CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Cl)c1O	ZINC000006354864	518369637	/nfs/dbraw/zinc/36/96/37/518369637.db2.gz	QCSBWLANMCXART-ONEGZZNKSA-N	-1	0	353.718	1.900	40	5		FDBBRM
O=C([O-])c1ccc2c(c1)C(=O)N(NC(=O)c1ccc([N+](=O)[O-])cc1)C2=O	ZINC000020457486	518851843	/nfs/dbraw/zinc/85/18/43/518851843.db2.gz	VIAFTSRJOLXJAY-UHFFFAOYSA-N	-1	0	355.262	1.234	40	5		FDBBRM
O=C([O-])CCCN(Cc1ccc([N+](=O)[O-])cc1)[C@H]1CCS(=O)(=O)C1	ZINC000575422838	550462156	/nfs/dbraw/zinc/46/21/56/550462156.db2.gz	WRISEMDFWVFXCJ-AWEZNQCLSA-N	-1	0	356.400	1.449	40	5		FDBBRM
COc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000113879079	209338812	/nfs/dbraw/zinc/33/88/12/209338812.db2.gz	KPVHRWXYEOCEIU-UHFFFAOYSA-N	-1	0	366.351	1.883	40	5		FDBBRM
O=C([O-])c1nn2cc(-n3cc([N+](=O)[O-])cn3)cnc2c1Br	ZINC000005749197	207115056	/nfs/dbraw/zinc/11/50/56/207115056.db2.gz	FJIYPYZKIMZRHS-UHFFFAOYSA-N	-1	0	353.092	1.284	40	5		FDBBRM
O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)c(O)cc2O)[nH]1	ZINC000033579033	519588971	/nfs/dbraw/zinc/58/89/71/519588971.db2.gz	QSKUFCBPRNARPZ-OWOJBTEDSA-N	-1	0	370.115	1.728	40	5		FDBBRM
CC(=O)N[C@H]1CCCC[C@@]12CN(Cc1ccc([N+](=O)[O-])c([O-])c1)CCO2	ZINC000306127528	537603113	/nfs/dbraw/zinc/60/31/13/537603113.db2.gz	GASPCBLIBSGSJW-ZWKOTPCHSA-N	-1	0	363.414	1.950	40	5		FDBBRM
COc1ccccc1N(CC(=O)[O-])S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000113877989	222501661	/nfs/dbraw/zinc/50/16/61/222501661.db2.gz	ZGMTVQSTHHMZHR-UHFFFAOYSA-N	-1	0	366.351	1.883	40	5		FDBBRM
CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)s1	ZINC000222662232	571146236	/nfs/dbraw/zinc/14/62/36/571146236.db2.gz	YWCJRPRMZWZYMN-UHFFFAOYSA-N	-1	0	371.400	1.904	40	5		FDBBRM
NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000014256771	220121213	/nfs/dbraw/zinc/12/12/13/220121213.db2.gz	NSOJGGOLNKMZDK-UHFFFAOYSA-N	-1	0	357.369	1.043	40	5		FDBBRM
O=C([O-])[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000006228650	518365595	/nfs/dbraw/zinc/36/55/95/518365595.db2.gz	UOAFACFTMDHLGZ-AWEZNQCLSA-N	-1	0	350.352	1.569	40	5		FDBBRM
CN([C@H](Cc1cccc([N+](=O)[O-])c1)C(=O)[O-])S(=O)(=O)c1ccccc1	ZINC000260679477	571323028	/nfs/dbraw/zinc/32/30/28/571323028.db2.gz	OQJHJMSRBPVOQL-OAHLLOKOSA-N	-1	0	364.379	1.911	40	5		FDBBRM
COCCN1C[C@@]2(F)CN(Cc3ccc([N+](=O)[O-])c([O-])c3)C[C@@]2(F)C1=O	ZINC000306132368	210053824	/nfs/dbraw/zinc/05/38/24/210053824.db2.gz	LGSDCKZYCKHREI-JKSUJKDBSA-N	-1	0	371.340	1.021	40	5		FDBBRM
CS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1	ZINC000045520762	211819788	/nfs/dbraw/zinc/81/97/88/211819788.db2.gz	IWEDULMAXLIMAA-UHFFFAOYSA-N	-1	0	356.381	1.799	40	5		FDBBRM
COCCN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(OC)c2[O-])C1=O	ZINC000409123739	570582101	/nfs/dbraw/zinc/58/21/01/570582101.db2.gz	DLXCYEVEEVSJPX-IZZDOVSWSA-N	-1	0	354.340	1.992	40	5		FDBBRM
COC(=O)[C@@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000003851737	210229967	/nfs/dbraw/zinc/22/99/67/210229967.db2.gz	SSRRQMBEWVHEPU-AWEZNQCLSA-N	-1	0	350.352	1.787	40	5		FDBBRM
CSc1nnc(C)n1[N-]C(=S)NC(=O)c1ccccc1[N+](=O)[O-]	ZINC000033705739	519588945	/nfs/dbraw/zinc/58/89/45/519588945.db2.gz	MPDVKIMULAVNGI-UHFFFAOYSA-N	-1	0	352.401	1.475	40	5		FDBBRM
COc1cc([N+](=O)[O-])cc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])c1O	ZINC000409189819	570583299	/nfs/dbraw/zinc/58/32/99/570583299.db2.gz	IXODSSLFWYXCNF-ONNFQVAWSA-N	-1	0	352.328	1.953	40	5		FDBBRM
O=C([O-])c1nn2cc(-c3n[nH]cc3[N+](=O)[O-])cnc2c1Br	ZINC000013642359	220080424	/nfs/dbraw/zinc/08/04/24/220080424.db2.gz	DNZVWNOBEINOGP-UHFFFAOYSA-N	-1	0	353.092	1.488	40	5		FDBBRM
Cc1ccc([N+](=O)[O-])cc1N1C(=O)C[C@H](N2CCC(C(=O)[O-])CC2)C1=O	ZINC000018063869	220221620	/nfs/dbraw/zinc/22/16/20/220221620.db2.gz	POBSGQZEMBWINP-AWEZNQCLSA-N	-1	0	361.354	1.332	40	5		FDBBRM
CC(=O)N[C@H]1CCCC[C@]12CN(Cc1ccc([N+](=O)[O-])c([O-])c1)CCO2	ZINC000306127527	526894665	/nfs/dbraw/zinc/89/46/65/526894665.db2.gz	GASPCBLIBSGSJW-ROUUACIJSA-N	-1	0	363.414	1.950	40	5		FDBBRM
COCCN1C(=O)S/C(=C/c2cc(OC)c([O-])c([N+](=O)[O-])c2)C1=O	ZINC000409145744	263532964	/nfs/dbraw/zinc/53/29/64/263532964.db2.gz	RPRDLOZBTYUHNV-YRNVUSSQSA-N	-1	0	354.340	1.992	40	5		FDBBRM
CC(=O)N[C@@H]1CCCC[C@@]12CN(Cc1ccc([N+](=O)[O-])c([O-])c1)CCO2	ZINC000306127526	526844850	/nfs/dbraw/zinc/84/48/50/526844850.db2.gz	GASPCBLIBSGSJW-QZTJIDSGSA-N	-1	0	363.414	1.950	40	5		FDBBRM
O=C([O-])CNc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(C(F)(F)F)n1	ZINC000328985321	223128082	/nfs/dbraw/zinc/12/80/82/223128082.db2.gz	HSRVTWGISJIJDJ-UHFFFAOYSA-N	-1	0	371.275	1.356	40	5		FDBBRM
NS(=O)(=O)c1ccc(CCNc2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1	ZINC000408712444	570572832	/nfs/dbraw/zinc/57/28/32/570572832.db2.gz	FPJVTMFKRFACEF-UHFFFAOYSA-N	-1	0	365.367	1.595	40	5		FDBBRM
O=C([O-])CN1C(=O)N/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000408592614	570573613	/nfs/dbraw/zinc/57/36/13/570573613.db2.gz	MWQDDQHDAJKEEC-MDWZMJQESA-N	-1	0	356.294	1.363	40	5		FDBBRM
O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000137605323	132252094	/nfs/dbraw/zinc/25/20/94/132252094.db2.gz	RVRXKNMUJNHZMO-RMHZUWNSSA-N	-1	0	371.393	1.766	40	5		FDBBRM
COc1ccc(Nc2cc(C3CC3)nc(NCC(=O)[O-])n2)c([N+](=O)[O-])c1	ZINC000328990943	534025284	/nfs/dbraw/zinc/02/52/84/534025284.db2.gz	IQPPGUNMCYXQSM-UHFFFAOYSA-N	-1	0	359.342	1.355	40	5		FDBBRM
CCOC(=O)N[C@H](c1ccccc1[N+](=O)[O-])[P@](=O)([O-])Nc1nc[nH]n1	ZINC000001590130	518232297	/nfs/dbraw/zinc/23/22/97/518232297.db2.gz	WVTCSZQSDHYCSK-JTQLQIEISA-N	-1	0	370.262	1.755	40	5		FDBBRM
O=C([O-])CN1C(=O)N/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O	ZINC000408590430	570569400	/nfs/dbraw/zinc/56/94/00/570569400.db2.gz	GUVYLIRCSGJADR-GHXNOFRVSA-N	-1	0	357.278	1.832	40	5		FDBBRM
CSc1nnc(C)n1[N-]C(=S)NC(=O)c1ccc(C)c([N+](=O)[O-])c1	ZINC000033423127	519587708	/nfs/dbraw/zinc/58/77/08/519587708.db2.gz	WDUTZCFBCIUYII-UHFFFAOYSA-N	-1	0	366.428	1.783	40	5		FDBBRM
COC(=O)C1C(C)=NC(=S)N[C@@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000036623610	519625092	/nfs/dbraw/zinc/62/50/92/519625092.db2.gz	CDNAPOVFWPLTHT-LLVKDONJSA-N	-1	0	353.356	1.275	40	5		FDBBRM
CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)s1	ZINC000222809039	537512479	/nfs/dbraw/zinc/51/24/79/537512479.db2.gz	NCLGONVESUIKGQ-UHFFFAOYSA-N	-1	0	357.373	1.596	40	5		FDBBRM
O=C([N-]N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1cccc([N+](=O)[O-])c1	ZINC000408688966	570647777	/nfs/dbraw/zinc/64/77/77/570647777.db2.gz	XHLZFESFNZVXNQ-UHFFFAOYSA-N	-1	0	356.250	1.444	40	5		FDBBRM
O=C(c1cccs1)C1=NO[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(O)=C12	ZINC000003849152	518280401	/nfs/dbraw/zinc/28/04/01/518280401.db2.gz	RZBLTGSUNCBWIN-SMDDNHRTSA-N	-1	0	371.330	1.783	40	5		FDBBRM
O=C([O-])CN1C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O	ZINC000408596146	570570068	/nfs/dbraw/zinc/57/00/68/570570068.db2.gz	RIWTWDAYKZSVQI-XFFZJAGNSA-N	-1	0	357.278	1.832	40	5		FDBBRM
CC(C)=C1N=C2NC(=O)C[C@H](C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)N2N1	ZINC000101772229	206227730	/nfs/dbraw/zinc/22/77/30/206227730.db2.gz	XBRUSEYEPVWEKH-GFCCVEGCSA-N	-1	0	358.358	1.158	40	5		FDBBRM
CC(C)=C1N=C2NC(=O)C[C@@H](C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)N2N1	ZINC000101772226	206227943	/nfs/dbraw/zinc/22/79/43/206227943.db2.gz	XBRUSEYEPVWEKH-LBPRGKRZSA-N	-1	0	358.358	1.158	40	5		FDBBRM
COc1cccc(N(CC(=O)[O-])S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1	ZINC000225021273	537541820	/nfs/dbraw/zinc/54/18/20/537541820.db2.gz	ZUUHKXXOMBKLOE-UHFFFAOYSA-N	-1	0	366.351	1.883	40	5		FDBBRM
COc1ccc([N+](=O)[O-])cc1N(CC(=O)[O-])S(=O)(=O)c1ccccc1	ZINC000008732110	204342734	/nfs/dbraw/zinc/34/27/34/204342734.db2.gz	GYNQQAVBCHPLPT-UHFFFAOYSA-N	-1	0	366.351	1.883	40	5		FDBBRM
O=C([N-]N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccccc1[N+](=O)[O-]	ZINC000408686880	570572399	/nfs/dbraw/zinc/57/23/99/570572399.db2.gz	SNZNXTLSKWCKOL-UHFFFAOYSA-N	-1	0	356.250	1.444	40	5		FDBBRM
O=C([O-])CNc1nc(NCc2cccc([N+](=O)[O-])c2)cc(C(F)(F)F)n1	ZINC000329060208	203848667	/nfs/dbraw/zinc/84/86/67/203848667.db2.gz	WKEXXPCXFXNNIX-UHFFFAOYSA-N	-1	0	371.275	1.356	40	5		FDBBRM
Cc1cc([N-]c2nc3nonc3n3cnnc23)c([N+](=O)[O-])c([N+](=O)[O-])c1C	ZINC000016267657	518747947	/nfs/dbraw/zinc/74/79/47/518747947.db2.gz	FZULQKBZISOWDC-UHFFFAOYSA-N	-1	0	371.273	1.837	40	5		FDBBRM
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2[O-])C1=O	ZINC000409102890	570581054	/nfs/dbraw/zinc/58/10/54/570581054.db2.gz	UNFAERXVHACJQV-KEXZDQNZSA-N	-1	0	352.324	1.898	40	5		FDBBRM
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2[O-])C1=O	ZINC000409106873	570726559	/nfs/dbraw/zinc/72/65/59/570726559.db2.gz	PSCINJNYLAXLPY-FSEMZKDTSA-N	-1	0	352.324	1.898	40	5		FDBBRM
COc1ccc(N(CC(=O)[O-])S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000113879272	209339095	/nfs/dbraw/zinc/33/90/95/209339095.db2.gz	WTKGVNDTGJGTJP-UHFFFAOYSA-N	-1	0	366.351	1.883	40	5		FDBBRM
COc1ccccc1N(CC(=O)[O-])S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000225025692	537541510	/nfs/dbraw/zinc/54/15/10/537541510.db2.gz	XEIUUDKWMRRLOU-UHFFFAOYSA-N	-1	0	366.351	1.883	40	5		FDBBRM
COc1cc(OC)c([N+](=O)[O-])cc1/C=C1/SC(=O)N(CC(=O)[O-])C1=O	ZINC000409123906	570729377	/nfs/dbraw/zinc/72/93/77/570729377.db2.gz	IZCDNJBQLZDDDO-NYYWCZLTSA-N	-1	0	368.323	1.733	40	5		FDBBRM
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2[O-])C1=O	ZINC000409106875	570581628	/nfs/dbraw/zinc/58/16/28/570581628.db2.gz	PSCINJNYLAXLPY-VSUWBIFXSA-N	-1	0	352.324	1.898	40	5		FDBBRM
COc1cccc(N(CC(=O)[O-])S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1	ZINC000113879767	209339173	/nfs/dbraw/zinc/33/91/73/209339173.db2.gz	GCHXHUFPPWDOIM-UHFFFAOYSA-N	-1	0	366.351	1.883	40	5		FDBBRM
CC(=O)Nc1nnc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)s1	ZINC000222586627	568542544	/nfs/dbraw/zinc/54/25/44/568542544.db2.gz	OSPBROACCULHHF-UHFFFAOYSA-N	-1	0	357.373	1.514	40	5		FDBBRM
CN([C@@H](Cc1cccc([N+](=O)[O-])c1)C(=O)[O-])S(=O)(=O)c1ccccc1	ZINC000225166457	537544512	/nfs/dbraw/zinc/54/45/12/537544512.db2.gz	OQJHJMSRBPVOQL-HNNXBMFYSA-N	-1	0	364.379	1.911	40	5		FDBBRM
Cc1c(N)cc(S(=O)(=O)[O-])cc1NC(=O)c1cccc([N+](=O)[O-])c1	ZINC000001680652	206892312	/nfs/dbraw/zinc/89/23/12/206892312.db2.gz	FSLAZGAGXHMWNE-UHFFFAOYSA-N	-1	0	351.340	1.984	40	5		FDBBRM
COc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000225021583	209796734	/nfs/dbraw/zinc/79/67/34/209796734.db2.gz	HBQOGDZCYNXODZ-UHFFFAOYSA-N	-1	0	366.351	1.883	40	5		FDBBRM
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc([O-])ccc2[N+](=O)[O-])C1=O	ZINC000409064128	570718110	/nfs/dbraw/zinc/71/81/10/570718110.db2.gz	BUAHIXGQVVCPAA-KEXZDQNZSA-N	-1	0	352.324	1.898	40	5		FDBBRM
O=C([O-])CNC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1	ZINC000005003473	518325966	/nfs/dbraw/zinc/32/59/66/518325966.db2.gz	MXLBXHKBYKWIDZ-GDNBJRDFSA-N	-1	0	369.333	1.567	40	5		FDBBRM
O=C([O-])[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000003069540	518257966	/nfs/dbraw/zinc/25/79/66/518257966.db2.gz	AVLJMVYLNQDWNR-AWEZNQCLSA-N	-1	0	366.351	1.275	40	5		FDBBRM
Cc1nnc(SC(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)[O-])[nH]1	ZINC000409193661	570738094	/nfs/dbraw/zinc/73/80/94/570738094.db2.gz	KLIXQNPYDARHBX-JYOAFUTRSA-N	-1	0	350.312	1.968	40	5		FDBBRM
Cn1c2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2n(C)c1=O	ZINC000408606503	570578110	/nfs/dbraw/zinc/57/81/10/570578110.db2.gz	KNNBSKTXPCVNIS-UHFFFAOYSA-N	-1	0	362.367	1.586	40	5		FDBBRM
CN1C(=O)c2ccc(NC(=O)c3c(C(=O)[O-])cccc3[N+](=O)[O-])cc2C1=O	ZINC000000793235	219321432	/nfs/dbraw/zinc/32/14/32/219321432.db2.gz	ZMIMFVVPNIVJHW-UHFFFAOYSA-N	-1	0	369.289	1.771	40	5		FDBBRM
NC(=O)NCCCC[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000004824640	518314831	/nfs/dbraw/zinc/31/48/31/518314831.db2.gz	WPGMRBGSRNOPIU-SNVBAGLBSA-N	-1	0	355.307	1.207	40	5		FDBBRM
Cc1cc([N+](=O)[O-])ccc1N1C(=O)C[C@@H](N2CCC(C(=O)[O-])CC2)C1=O	ZINC000009926989	518519838	/nfs/dbraw/zinc/51/98/38/518519838.db2.gz	MPZGXFYQMBWPJM-CQSZACIVSA-N	-1	0	361.354	1.332	40	5		FDBBRM
CNC(=O)c1ccc(OC)c([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1	ZINC000223651713	537531196	/nfs/dbraw/zinc/53/11/96/537531196.db2.gz	VQWVJABHUYFXNG-UHFFFAOYSA-N	-1	0	365.367	1.764	40	5		FDBBRM
COc1ccc([N+](=O)[O-])cc1N(CC(=O)[O-])S(=O)(=O)c1cccs1	ZINC000225136073	537543715	/nfs/dbraw/zinc/54/37/15/537543715.db2.gz	XHRNNXUDGXTOTC-UHFFFAOYSA-N	-1	0	372.380	1.945	40	5		FDBBRM
COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Cl)c1OC	ZINC000006441183	518372486	/nfs/dbraw/zinc/37/24/86/518372486.db2.gz	XJTNAOAMJGLPFX-ONEGZZNKSA-N	-1	0	353.718	1.812	40	5		FDBBRM
Cc1nc([N-]S(C)(=O)=O)sc1C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000225878313	537564451	/nfs/dbraw/zinc/56/44/51/537564451.db2.gz	GDEPUERZGRPEGD-UHFFFAOYSA-N	-1	0	356.385	1.984	40	5		FDBBRM
O=C([O-])[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000003188190	219490703	/nfs/dbraw/zinc/49/07/03/219490703.db2.gz	JVHRPLXWZFPXIJ-CQSZACIVSA-N	-1	0	350.352	1.569	40	5		FDBBRM
Cc1ccc([N+](=O)[O-])cc1N1C(=O)C[C@@H](N2CCC(C(=O)[O-])CC2)C1=O	ZINC000009926981	518519591	/nfs/dbraw/zinc/51/95/91/518519591.db2.gz	POBSGQZEMBWINP-CQSZACIVSA-N	-1	0	361.354	1.332	40	5		FDBBRM
O=C([O-])CN1C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O	ZINC000408590464	570569298	/nfs/dbraw/zinc/56/92/98/570569298.db2.gz	GYJZSNHMTUBHFU-KPKJPENVSA-N	-1	0	357.278	1.832	40	5		FDBBRM
COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c([N+](=O)[O-])cc1OC	ZINC000409135760	570582357	/nfs/dbraw/zinc/58/23/57/570582357.db2.gz	QMSVAOZUPNQJOL-NYYWCZLTSA-N	-1	0	368.323	1.733	40	5		FDBBRM
CCOc1c(O)ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c1[N+](=O)[O-]	ZINC000033662193	519588822	/nfs/dbraw/zinc/58/88/22/519588822.db2.gz	BSFZNOGUCRIVKA-HWKANZROSA-N	-1	0	364.270	1.567	40	5		FDBBRM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1nnc(NC(C)=O)s1	ZINC000224397829	537541002	/nfs/dbraw/zinc/54/10/02/537541002.db2.gz	SLWOENNDTUHHDM-UHFFFAOYSA-N	-1	0	373.372	1.214	40	5		FDBBRM
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000005331375	518341183	/nfs/dbraw/zinc/34/11/83/518341183.db2.gz	RVRXKNMUJNHZMO-OQUILHJVSA-N	-1	0	371.393	1.766	40	5		FDBBRM
COc1cccc(N(CC(=O)[O-])S(=O)(=O)c2ccccc2[N+](=O)[O-])c1	ZINC000113879566	524724094	/nfs/dbraw/zinc/72/40/94/524724094.db2.gz	MZNDQOSOGGFKGL-UHFFFAOYSA-N	-1	0	366.351	1.883	40	5		FDBBRM
O=C([O-])[C@@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000003069541	219484916	/nfs/dbraw/zinc/48/49/16/219484916.db2.gz	AVLJMVYLNQDWNR-CQSZACIVSA-N	-1	0	366.351	1.275	40	5		FDBBRM
O=C(Oc1ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1)c1ccco1	ZINC000006226115	518365015	/nfs/dbraw/zinc/36/50/15/518365015.db2.gz	BJHSGWPRANCGBP-VMPITWQZSA-N	-1	0	369.289	1.954	40	5		FDBBRM
CSCC[C@H](C(=O)[O-])n1c(=O)c2ccc3[nH]c(=O)c4ccc(c1=O)c2c34	ZINC000011851861	518575396	/nfs/dbraw/zinc/57/53/96/518575396.db2.gz	WZPZPUUFOLIGIM-GFCCVEGCSA-N	-1	0	370.386	1.611	40	5		FDBBRM
CSc1nnc(C)n1[N-]C(=S)NC(=O)c1cccc([N+](=O)[O-])c1	ZINC000034716534	519595952	/nfs/dbraw/zinc/59/59/52/519595952.db2.gz	PKJINUFXPWMNAR-UHFFFAOYSA-N	-1	0	352.401	1.475	40	5		FDBBRM
COCCN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])C1=O	ZINC000409127371	570729713	/nfs/dbraw/zinc/72/97/13/570729713.db2.gz	PRAXFOGMGYJEIV-BJMVGYQFSA-N	-1	0	369.311	1.891	40	5		FDBBRM
Cc1c(Nc2cc(C(F)(F)F)nc(NCC(=O)[O-])n2)cccc1[N+](=O)[O-]	ZINC000329009708	223130164	/nfs/dbraw/zinc/13/01/64/223130164.db2.gz	LXJQLEAZMJGRJF-UHFFFAOYSA-N	-1	0	371.275	1.796	40	5		FDBBRM
CCOC(=O)CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2[O-])C1=O	ZINC000006386045	518370973	/nfs/dbraw/zinc/37/09/73/518370973.db2.gz	KXPNSIBWJCTPMT-IZZDOVSWSA-N	-1	0	352.324	1.900	40	5		FDBBRM
NC(=O)NCCCC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000008619419	518480146	/nfs/dbraw/zinc/48/01/46/518480146.db2.gz	WPGMRBGSRNOPIU-JTQLQIEISA-N	-1	0	355.307	1.207	40	5		FDBBRM
COC(=O)C1C(C)=NC(=S)N[C@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000036623609	519625413	/nfs/dbraw/zinc/62/54/13/519625413.db2.gz	CDNAPOVFWPLTHT-NSHDSACASA-N	-1	0	353.356	1.275	40	5		FDBBRM
Cc1cc([N+](=O)[O-])ccc1N1C(=O)C[C@H](N2CCC(C(=O)[O-])CC2)C1=O	ZINC000018063877	220221364	/nfs/dbraw/zinc/22/13/64/220221364.db2.gz	MPZGXFYQMBWPJM-AWEZNQCLSA-N	-1	0	361.354	1.332	40	5		FDBBRM
COCCc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])s1	ZINC000059505202	522338744	/nfs/dbraw/zinc/33/87/44/522338744.db2.gz	SHXRVGFKFIZOQW-UHFFFAOYSA-N	-1	0	353.316	1.796	40	5		FDBBRM
COC(=O)C1=C(C)N(O)C(C)=C(C(=O)[O-])[C@]1(O)c1cccc([N+](=O)[O-])c1	ZINC000095931631	525108578	/nfs/dbraw/zinc/10/85/78/525108578.db2.gz	CZJCRUOHBLTKCY-MRXNPFEDSA-N	-1	0	364.310	1.293	40	5		FDBBRM
CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)s1	ZINC000223137538	537519006	/nfs/dbraw/zinc/51/90/06/537519006.db2.gz	KUDQMMYICLVAJI-UHFFFAOYSA-N	-1	0	371.400	1.842	40	5		FDBBRM
Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c([N-]CC(C)([N+](=O)[O-])[N+](=O)[O-])c1[N+](=O)[O-]	ZINC000408718344	570672505	/nfs/dbraw/zinc/67/25/05/570672505.db2.gz	LMTAKOLMKVPTLA-UHFFFAOYSA-N	-1	0	374.222	1.401	40	5		FDBBRM
O=C([O-])[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000006228683	518366082	/nfs/dbraw/zinc/36/60/82/518366082.db2.gz	UOAFACFTMDHLGZ-CQSZACIVSA-N	-1	0	350.352	1.569	40	5		FDBBRM
CCOc1ccc([N-]S(=O)(=O)c2c(C)nn(C)c2F)c([N+](=O)[O-])c1	ZINC000252490840	571280835	/nfs/dbraw/zinc/28/08/35/571280835.db2.gz	LCUUYYYDGSQNNC-UHFFFAOYSA-N	-1	0	358.351	1.975	40	5		FDBBRM