smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(Nc1ccccc1[N+](=O)[O-])c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1	ZINC000027468414	569215160	/nfs/dbraw/zinc/21/51/60/569215160.db2.gz	ZGPOFHBSONXNRK-UHFFFAOYSA-N	-1	1	431.857	4.301	50	5		IIBAMM
Cc1cccc([N-]S(=O)(=O)c2ccc(C)c(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c1	ZINC000013137143	569311385	/nfs/dbraw/zinc/31/13/85/569311385.db2.gz	NAASSSNRGSXAGX-UHFFFAOYSA-N	-1	1	425.466	4.265	50	5		IIBAMM
O=C(Nc1ccc([N-]S(=O)(=O)c2ccccc2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000003174060	569441278	/nfs/dbraw/zinc/44/12/78/569441278.db2.gz	BVXPNEVTBQLIKA-UHFFFAOYSA-N	-1	1	431.857	4.301	50	5		IIBAMM
O=C(Nc1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[n-]1)c1cccc([N+](=O)[O-])c1	ZINC000100049296	557214921	/nfs/dbraw/zinc/21/49/21/557214921.db2.gz	GPPFEMHIQOIFBP-UHFFFAOYSA-N	-1	1	427.631	4.286	50	5		IIBAMM
COc1cccc([N-]S(=O)(=O)c2cc(/C=C/c3onc(C)c3[N+](=O)[O-])ccc2C)c1	ZINC000021112558	526209505	/nfs/dbraw/zinc/20/95/05/526209505.db2.gz	KZESBPQCGPSKIS-MDZDMXLPSA-N	-1	1	429.454	4.179	50	5		IIBAMM
Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1C	ZINC000001159133	562920704	/nfs/dbraw/zinc/92/07/04/562920704.db2.gz	YUWCBXJBWVRDOF-UHFFFAOYSA-N	-1	1	425.466	4.265	50	5		IIBAMM
CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(=O)c2c([O-])c3ccccc3oc-2c1	ZINC000009129026	569505645	/nfs/dbraw/zinc/50/56/45/569505645.db2.gz	ISWLRKOEMPEGHM-LJQANCHMSA-N	-1	1	427.453	4.107	50	5		IIBAMM
CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc([O-])c2c(c1)oc1ccccc1c2=O	ZINC000009129026	569505646	/nfs/dbraw/zinc/50/56/46/569505646.db2.gz	ISWLRKOEMPEGHM-LJQANCHMSA-N	-1	1	427.453	4.107	50	5		IIBAMM
O=C1S/C(=C/c2ccc([O-])c(Br)c2)C(=O)N1Cc1cccc([N+](=O)[O-])c1	ZINC000013546615	556695815	/nfs/dbraw/zinc/69/58/15/556695815.db2.gz	OWRDRPGESADCCC-OVCLIPMQSA-N	-1	1	435.255	4.299	50	5		IIBAMM
Cc1cccc2c(=O)c3c([O-])cc(OC(=O)CCCNC(=O)OC(C)(C)C)cc3oc12	ZINC000009129076	569505654	/nfs/dbraw/zinc/50/56/54/569505654.db2.gz	IKOZWTXPXRYQAG-UHFFFAOYSA-N	-1	1	427.453	4.171	50	5		IIBAMM
Cc1c(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2)cccc1[N+](=O)[O-]	ZINC000009223321	569512935	/nfs/dbraw/zinc/51/29/35/569512935.db2.gz	OCRLQZXSGDKIDR-UHFFFAOYSA-N	-1	1	447.419	4.235	50	5		IIBAMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1Nc1ccc2c(c1)OCCCO2	ZINC000009467906	569538533	/nfs/dbraw/zinc/53/85/33/569538533.db2.gz	BREXBASUPAQZJP-UHFFFAOYSA-N	-1	1	441.465	4.301	50	5		IIBAMM
COC(=O)NC(=S)[N-]c1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1	ZINC000005318648	568940255	/nfs/dbraw/zinc/94/02/55/568940255.db2.gz	GGUNTXWFAPEIDC-UHFFFAOYSA-N	-1	1	428.477	4.379	50	5		IIBAMM
Cc1oc2ccc([N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2c1C(=O)OC(C)C	ZINC000004149961	569460418	/nfs/dbraw/zinc/46/04/18/569460418.db2.gz	RKNAIEPMZTWGNR-UHFFFAOYSA-N	-1	1	432.454	4.324	50	5		IIBAMM
CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(=O)c2c([O-])c3ccccc3oc-2c1	ZINC000009128723	569505471	/nfs/dbraw/zinc/50/54/71/569505471.db2.gz	UMJIVCDZHGORSD-SFHVURJKSA-N	-1	1	447.443	4.262	50	5		IIBAMM
CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc([O-])c2c(c1)oc1ccccc1c2=O	ZINC000009128723	569505472	/nfs/dbraw/zinc/50/54/72/569505472.db2.gz	UMJIVCDZHGORSD-SFHVURJKSA-N	-1	1	447.443	4.262	50	5		IIBAMM
C[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(=O)c2c([O-])c3ccc(Cl)cc3oc-2c1	ZINC000013577087	556526873	/nfs/dbraw/zinc/52/68/73/556526873.db2.gz	KPSVXEXZDHSMLL-SNVBAGLBSA-N	-1	1	433.844	4.124	50	5		IIBAMM
C[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc([O-])c2c(c1)oc1cc(Cl)ccc1c2=O	ZINC000013577087	556526876	/nfs/dbraw/zinc/52/68/76/556526876.db2.gz	KPSVXEXZDHSMLL-SNVBAGLBSA-N	-1	1	433.844	4.124	50	5		IIBAMM
O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1	ZINC000013304895	569312833	/nfs/dbraw/zinc/31/28/33/569312833.db2.gz	FMXOZQLGBQGUQW-UHFFFAOYSA-N	-1	1	431.857	4.301	50	5		IIBAMM
O=C(c1cc2ccccc2cc1[O-])N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	ZINC000036329446	569001901	/nfs/dbraw/zinc/00/19/01/569001901.db2.gz	LNFMWMXVOPXFPT-UHFFFAOYSA-N	-1	1	445.397	4.435	50	5		IIBAMM
CCCCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N(C)[C@H]2c2ccccc2)C1=O	ZINC000245326443	569503397	/nfs/dbraw/zinc/50/33/97/569503397.db2.gz	KCDHUFGJZNDAAC-WMZHIEFXSA-N	-1	1	436.468	4.034	50	5		IIBAMM
COc1ccc(Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[N+](=O)[O-])c(OC)c1	ZINC000009468275	569538584	/nfs/dbraw/zinc/53/85/84/569538584.db2.gz	FAXVSUIIRCIYJG-UHFFFAOYSA-N	-1	1	429.454	4.156	50	5		IIBAMM
O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1	ZINC000009507880	569542194	/nfs/dbraw/zinc/54/21/94/569542194.db2.gz	HDUWVQHNPMNCGH-UHFFFAOYSA-N	-1	1	449.847	4.440	50	5		IIBAMM
CC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C=Cc3onc(C)c3[N+](=O)[O-])cc2)cc1	ZINC000021112414	518386853	/nfs/dbraw/zinc/38/68/53/518386853.db2.gz	AOWDDIMOQPFGTH-LFYBBSHMSA-N	-1	1	427.438	4.065	50	5		IIBAMM
CC(=O)c1cccc([N-]S(=O)(=O)c2cc(C=Cc3onc(C)c3[N+](=O)[O-])ccc2C)c1	ZINC000021112599	518445874	/nfs/dbraw/zinc/44/58/74/518445874.db2.gz	XVNGAVUXLFEYNC-MDZDMXLPSA-N	-1	1	441.465	4.373	50	5		IIBAMM
C[C@@H]1CCCN(c2ccc(C(=O)OCc3cc(=O)oc4cc([O-])ccc34)cc2[N+](=O)[O-])C1	ZINC000012797499	524245920	/nfs/dbraw/zinc/24/59/20/524245920.db2.gz	SSMAGHZFPFKJCA-CQSZACIVSA-N	-1	1	438.436	4.000	50	5		IIBAMM
O=C(Nc1ccccc1[N+](=O)[O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1Cl	ZINC000013601160	556701415	/nfs/dbraw/zinc/70/14/15/556701415.db2.gz	DNWUZVUJDYGLCL-UHFFFAOYSA-N	-1	1	431.857	4.301	50	5		IIBAMM
O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1Cl	ZINC000001195910	556574384	/nfs/dbraw/zinc/57/43/84/556574384.db2.gz	PHRUKLPLCIOPDJ-UHFFFAOYSA-N	-1	1	449.847	4.440	50	5		IIBAMM
Cc1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2cccc(NC(=O)N3CCCCCC3)c2)c1C	ZINC000058162388	569449160	/nfs/dbraw/zinc/44/91/60/569449160.db2.gz	HUIQWBADPLQYHS-UHFFFAOYSA-N	-1	1	446.529	4.420	50	5		IIBAMM
O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1	ZINC000020523394	527363630	/nfs/dbraw/zinc/36/36/30/527363630.db2.gz	JSCPEYRRQBJXTE-UHFFFAOYSA-N	-1	1	428.495	4.205	50	5		IIBAMM
Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1	ZINC000000674147	557132808	/nfs/dbraw/zinc/13/28/08/557132808.db2.gz	AVBSDAYBJHAGDB-UHFFFAOYSA-N	-1	1	425.466	4.265	50	5		IIBAMM
Cn1c([O-])c(C2=Nc3ccccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)[nH]c1=S	ZINC000101495099	557289114	/nfs/dbraw/zinc/28/91/14/557289114.db2.gz	IHNHRHOCKQPARK-INIZCTEOSA-N	-1	1	440.506	4.415	50	5		IIBAMM
Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)c1	ZINC000001195915	568736637	/nfs/dbraw/zinc/73/66/37/568736637.db2.gz	MNOOIMNENBZGHS-UHFFFAOYSA-N	-1	1	425.466	4.265	50	5		IIBAMM
O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1	ZINC000003320550	569445969	/nfs/dbraw/zinc/44/59/69/569445969.db2.gz	SRLVUERAZKNICE-UHFFFAOYSA-N	-1	1	448.403	4.031	50	5		IIBAMM
Cc1cccc2c([O-])c3c(=O)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)cc-3oc12	ZINC000009129338	569505699	/nfs/dbraw/zinc/50/56/99/569505699.db2.gz	ISIWSSLNBHHGOD-LJQANCHMSA-N	-1	1	441.480	4.415	50	5		IIBAMM
Cc1cccc2c(=O)c3c([O-])cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)cc3oc12	ZINC000009129338	569505700	/nfs/dbraw/zinc/50/57/00/569505700.db2.gz	ISIWSSLNBHHGOD-LJQANCHMSA-N	-1	1	441.480	4.415	50	5		IIBAMM
O=C(Oc1cccc(C=C2SC(=S)[N-]C2=O)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000033347302	557122947	/nfs/dbraw/zinc/12/29/47/557122947.db2.gz	OZKAMXZOFHVRNE-RZNTYIFUSA-N	-1	1	431.407	4.051	50	5		IIBAMM
O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(S(=O)(=O)[N-]c2cccc(F)c2)ccc1Cl	ZINC000000808538	557217410	/nfs/dbraw/zinc/21/74/10/557217410.db2.gz	FOHPZIOPODOKFZ-UHFFFAOYSA-N	-1	1	449.847	4.440	50	5		IIBAMM
O=C(Nc1cc([O-])cc([N+](=O)[O-])c1)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1	ZINC000000825551	557266384	/nfs/dbraw/zinc/26/63/84/557266384.db2.gz	KDJDGGCMWGHLAJ-UHFFFAOYSA-N	-1	1	443.341	4.281	50	5		IIBAMM
Cn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[nH]c1=S	ZINC000101767029	557295872	/nfs/dbraw/zinc/29/58/72/557295872.db2.gz	VMVBAQFGYFKXEB-INIZCTEOSA-N	-1	1	440.506	4.415	50	5		IIBAMM
CC(=O)c1cccc([N-]S(=O)(=O)c2ccc(C=Cc3onc(C)c3[N+](=O)[O-])cc2)c1	ZINC000021112480	518446054	/nfs/dbraw/zinc/44/60/54/518446054.db2.gz	RJNSMJYLGNXVKL-DHZHZOJOSA-N	-1	1	427.438	4.065	50	5		IIBAMM
Cn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[nH]c1=S	ZINC000101767035	557295771	/nfs/dbraw/zinc/29/57/71/557295771.db2.gz	VMVBAQFGYFKXEB-MRXNPFEDSA-N	-1	1	440.506	4.415	50	5		IIBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCC3CCCCC3)cc2)cc1[N+](=O)[O-]	ZINC000009468256	569538628	/nfs/dbraw/zinc/53/86/28/569538628.db2.gz	SNWRZLCMVFHAAO-UHFFFAOYSA-N	-1	1	431.514	4.014	50	5		IIBAMM
Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccccc2)c1	ZINC000009668821	569557997	/nfs/dbraw/zinc/55/79/97/569557997.db2.gz	HYRPEJBTZUEUCM-UHFFFAOYSA-N	-1	1	425.466	4.265	50	5		IIBAMM
Cc1ccc(S(=O)(=O)Oc2ccc(C=C3SC(=S)[N-]C3=O)cc2)cc1[N+](=O)[O-]	ZINC000015769607	568821963	/nfs/dbraw/zinc/82/19/63/568821963.db2.gz	BFLJEMKBADOWRE-NVNXTCNLSA-N	-1	1	436.492	4.000	50	5		IIBAMM
Cc1oc2ccc([N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2c1C(=O)OC(C)C	ZINC000004149963	569460518	/nfs/dbraw/zinc/46/05/18/569460518.db2.gz	ZIEVOCOFYKYYRY-UHFFFAOYSA-N	-1	1	432.454	4.324	50	5		IIBAMM
Cc1ccc(NC(=O)Cc2sc(-c3ccc(Br)cc3)nc2[O-])c([N+](=O)[O-])c1	ZINC000009509467	569542585	/nfs/dbraw/zinc/54/25/85/569542585.db2.gz	BBTVPTKGWWGIGI-OAHLLOKOSA-N	-1	1	448.298	4.083	50	5		IIBAMM
CC(=O)c1ccc([N-]S(=O)(=O)c2cc(C=Cc3onc(C)c3[N+](=O)[O-])ccc2C)cc1	ZINC000021112534	518386118	/nfs/dbraw/zinc/38/61/18/518386118.db2.gz	TWMCUMQVBSSVON-IZZDOVSWSA-N	-1	1	441.465	4.373	50	5		IIBAMM
Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2C)cc1	ZINC000001050756	562920166	/nfs/dbraw/zinc/92/01/66/562920166.db2.gz	WYZYZLMUGRMLAG-UHFFFAOYSA-N	-1	1	425.466	4.265	50	5		IIBAMM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccccc2)ccc1C	ZINC000001196094	568736629	/nfs/dbraw/zinc/73/66/29/568736629.db2.gz	ZNBJRQXUBMZTFJ-UHFFFAOYSA-N	-1	1	425.466	4.265	50	5		IIBAMM
CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1	ZINC000006146212	568846001	/nfs/dbraw/zinc/84/60/01/568846001.db2.gz	YBYYQVJFMUYZKT-UHFFFAOYSA-N	-1	1	441.465	4.047	50	5		IIBAMM
Cc1ccc(NC(=O)CCc2c(C)nc(SCc3ccccc3)[n-]c2=O)cc1[N+](=O)[O-]	ZINC000029893259	569438078	/nfs/dbraw/zinc/43/80/78/569438078.db2.gz	FBPYFPYQUQQFTD-UHFFFAOYSA-N	-1	1	438.509	4.159	50	5		IIBAMM
Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1	ZINC000000674160	557132138	/nfs/dbraw/zinc/13/21/38/557132138.db2.gz	LCISWWBEZLXQBZ-UHFFFAOYSA-N	-1	1	425.466	4.265	50	5		IIBAMM
Cc1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1	ZINC000002860838	569423601	/nfs/dbraw/zinc/42/36/01/569423601.db2.gz	XXMPTQSJDNUOFC-UHFFFAOYSA-N	-1	1	439.493	4.275	50	5		IIBAMM
CCCCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=O)N(C(C)C)C2=O)[C@H]1CCC	ZINC000245325943	569503364	/nfs/dbraw/zinc/50/33/64/569503364.db2.gz	ICQQHMIHKDXIRX-XMSQKQJNSA-N	-1	1	430.505	4.240	50	5		IIBAMM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1cccc2ccccc21	ZINC000016361239	568878623	/nfs/dbraw/zinc/87/86/23/568878623.db2.gz	WPYPGENACIXLTI-BENRWUELSA-N	-1	1	445.431	4.295	50	5		IIBAMM
COc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1C=C1SC(=S)[N-]C1=O	ZINC000002958335	569432039	/nfs/dbraw/zinc/43/20/39/569432039.db2.gz	ZEPIYVFXAGRYSW-GZTJUZNOSA-N	-1	1	432.479	4.390	50	5		IIBAMM
O=C(CCCNC(=O)OCc1ccccc1)Oc1cc([O-])c2c(c1)oc1ccccc1c2=O	ZINC000009128738	569505493	/nfs/dbraw/zinc/50/54/93/569505493.db2.gz	CHECRCDYSUHTNQ-UHFFFAOYSA-N	-1	1	447.443	4.264	50	5		IIBAMM
O=[N+]([O-])c1ccc2c(c1)oc1ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc12	ZINC000003624947	555941425	/nfs/dbraw/zinc/94/14/25/555941425.db2.gz	RERRORKTYILXSP-UHFFFAOYSA-N	-1	1	426.406	4.066	50	5		IIBAMM
O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1Cl	ZINC000001164404	568664055	/nfs/dbraw/zinc/66/40/55/568664055.db2.gz	MTRSDIWCRUENAT-UHFFFAOYSA-N	-1	1	431.857	4.301	50	5		IIBAMM
Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1[N-]S(=O)(=O)c1ccccc1	ZINC000040106680	569488437	/nfs/dbraw/zinc/48/84/37/569488437.db2.gz	BTLRCWMMIHDDPI-UHFFFAOYSA-N	-1	1	425.466	4.265	50	5		IIBAMM
COc1ccc([N-]S(=O)(=O)c2cccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1	ZINC000009136859	569507160	/nfs/dbraw/zinc/50/71/60/569507160.db2.gz	VETSQNFMVJGRFF-UHFFFAOYSA-N	-1	1	442.453	4.048	50	5		IIBAMM
O=C(Nc1ccccc1[N+](=O)[O-])c1cccc(S(=O)(=O)[N-]c2cccc(Cl)c2)c1	ZINC000016513370	568920418	/nfs/dbraw/zinc/92/04/18/568920418.db2.gz	NLZBFONSLXHNSQ-UHFFFAOYSA-N	-1	1	431.857	4.301	50	5		IIBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(Nc3ncnc4sccc43)cc2)cc1[N+](=O)[O-]	ZINC000009492636	569540625	/nfs/dbraw/zinc/54/06/25/569540625.db2.gz	CKAZVZWKGYNMST-UHFFFAOYSA-N	-1	1	441.494	4.452	50	5		IIBAMM
Cc1cccc2c(=O)c3c([O-])cc(OC(=O)CCNC(=O)OCc4ccccc4)cc3oc12	ZINC000012882617	524922873	/nfs/dbraw/zinc/92/28/73/524922873.db2.gz	HJDXBCXCJQUHAQ-UHFFFAOYSA-N	-1	1	447.443	4.182	50	5	biogenic	IIBAMM
COc1ccc(-c2n[nH]cc2-c2c3cnn(C)c3[nH]c3c2oc2cc([O-])cc(=O)c23)cc1	ZINC000409415574	556641931	/nfs/dbraw/zinc/64/19/31/556641931.db2.gz	QNMDTIPFHDIJHI-UHFFFAOYSA-N	-1	1	427.420	4.345	50	5		IIBAMM
Cn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)[nH]c1=S	ZINC000101495101	557289191	/nfs/dbraw/zinc/28/91/91/557289191.db2.gz	IHNHRHOCKQPARK-MRXNPFEDSA-N	-1	1	440.506	4.415	50	5		IIBAMM
O=C(Nc1ccccc1[N+](=O)[O-])c1cc(S(=O)(=O)[N-]c2cccc(F)c2)ccc1Cl	ZINC000015686042	568804541	/nfs/dbraw/zinc/80/45/41/568804541.db2.gz	YWSKFYXDLJJXKD-UHFFFAOYSA-N	-1	1	449.847	4.440	50	5		IIBAMM
COc1ccc(NC(=O)c2c([N-]C(=O)c3ccc([N+](=O)[O-])o3)sc3c2CCC3)cc1	ZINC000016361423	568878596	/nfs/dbraw/zinc/87/85/96/568878596.db2.gz	ZKFSRXXKKUGBLC-UHFFFAOYSA-N	-1	1	427.438	4.251	50	5		IIBAMM
O=C(Oc1cccc(C=C2SC(=S)[N-]C2=O)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000002051999	568940383	/nfs/dbraw/zinc/94/03/83/568940383.db2.gz	OZKAMXZOFHVRNE-LHHJGKSTSA-N	-1	1	431.407	4.051	50	5		IIBAMM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1cccc2ccccc21	ZINC000009234885	569513976	/nfs/dbraw/zinc/51/39/76/569513976.db2.gz	WPYPGENACIXLTI-ZRDIBKRKSA-N	-1	1	445.431	4.295	50	5		IIBAMM
Cc1cccc2c([O-])c3c(=O)cc(OC(=O)[C@@H](C)NC(=O)OCc4ccccc4)cc-3oc12	ZINC000013577095	556526841	/nfs/dbraw/zinc/52/68/41/556526841.db2.gz	ITWWSBBEMFOBHF-OAHLLOKOSA-N	-1	1	447.443	4.181	50	5		IIBAMM
Cc1cccc2c(=O)c3c([O-])cc(OC(=O)[C@@H](C)NC(=O)OCc4ccccc4)cc3oc12	ZINC000013577095	556526843	/nfs/dbraw/zinc/52/68/43/556526843.db2.gz	ITWWSBBEMFOBHF-OAHLLOKOSA-N	-1	1	447.443	4.181	50	5		IIBAMM
Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)c1	ZINC000000674151	557132593	/nfs/dbraw/zinc/13/25/93/557132593.db2.gz	SEXNNTYLRNONAN-UHFFFAOYSA-N	-1	1	425.466	4.265	50	5		IIBAMM
O=C(Nc1ccccc1O)c1ccc([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000100314820	557399640	/nfs/dbraw/zinc/39/96/40/557399640.db2.gz	LIBIMLOLTXOMHH-UHFFFAOYSA-N	-1	1	439.340	4.113	50	5		IIBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3C)cc2)cc1	ZINC000001050568	568654632	/nfs/dbraw/zinc/65/46/32/568654632.db2.gz	WRZMYMRMKUBLBS-UHFFFAOYSA-N	-1	1	425.466	4.265	50	5		IIBAMM
Cc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1	ZINC000013137110	569125641	/nfs/dbraw/zinc/12/56/41/569125641.db2.gz	RUGGFEKPAYTDOM-UHFFFAOYSA-N	-1	1	425.466	4.265	50	5		IIBAMM
O=[N+]([O-])c1cccnc1Nc1cccc(S(=O)(=O)[N-]c2ccc(Br)cc2)c1	ZINC000009127497	569505207	/nfs/dbraw/zinc/50/52/07/569505207.db2.gz	NXVJQJWSTYFXML-UHFFFAOYSA-N	-1	1	449.286	4.297	50	5		IIBAMM
COc1ccc(Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[N+](=O)[O-])cc1OC	ZINC000035225834	524716108	/nfs/dbraw/zinc/71/61/08/524716108.db2.gz	HWXMTAUHROEUDB-UHFFFAOYSA-N	-1	1	429.454	4.156	50	5		IIBAMM
O=C([O-])c1ccccc1-c1cc(C(=O)c2ccccc2O)cn2c(=O)c3ccccc3nc12	ZINC000014246069	556406086	/nfs/dbraw/zinc/40/60/86/556406086.db2.gz	FHDKQTMYRUSXFN-UHFFFAOYSA-N	-1	1	436.423	4.150	50	5		IIBAMM
CCOc1cc(C=C2SC(=O)[N-]C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000013549734	556696712	/nfs/dbraw/zinc/69/67/12/556696712.db2.gz	GSIHRDBJHDKSOS-PXNMLYILSA-N	-1	1	431.382	4.018	50	5		IIBAMM
COc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1C=C1SC(=S)[N-]C1=O	ZINC000013942097	556974243	/nfs/dbraw/zinc/97/42/43/556974243.db2.gz	ZEPIYVFXAGRYSW-BOPFTXTBSA-N	-1	1	432.479	4.390	50	5		IIBAMM
O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)cc1)c1cccc([N+](=O)[O-])c1	ZINC000040155325	569493921	/nfs/dbraw/zinc/49/39/21/569493921.db2.gz	QTBJUUYXVFADHA-UHFFFAOYSA-N	-1	1	449.847	4.440	50	5		IIBAMM
Cc1c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3)c(F)c2)cccc1[N+](=O)[O-]	ZINC000009356524	569525483	/nfs/dbraw/zinc/52/54/83/569525483.db2.gz	OGPHDMKKFKYHNW-UHFFFAOYSA-N	-1	1	429.429	4.095	50	5		IIBAMM
COc1ccc(S(=O)(=O)[N-]c2ccc3oc4c(c3c2)C(=O)CC(C)(C)C4)cc1[N+](=O)[O-]	ZINC000006142804	568845369	/nfs/dbraw/zinc/84/53/69/568845369.db2.gz	ZMJVPGGRABJGAV-UHFFFAOYSA-N	-1	1	444.465	4.306	50	5		IIBAMM
Cc1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1[N-]S(=O)(=O)c1ccccc1	ZINC000036392182	569098198	/nfs/dbraw/zinc/09/81/98/569098198.db2.gz	KUDWJYBQQVZJJX-UHFFFAOYSA-N	-1	1	425.466	4.265	50	5		IIBAMM
CC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(=O)c2c([O-])c3ccccc3oc-2c1	ZINC000009128725	569505515	/nfs/dbraw/zinc/50/55/15/569505515.db2.gz	UMJIVCDZHGORSD-GOSISDBHSA-N	-1	1	447.443	4.262	50	5		IIBAMM
CC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc([O-])c2c(c1)oc1ccccc1c2=O	ZINC000009128725	569505516	/nfs/dbraw/zinc/50/55/16/569505516.db2.gz	UMJIVCDZHGORSD-GOSISDBHSA-N	-1	1	447.443	4.262	50	5		IIBAMM
CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(=O)c2c([O-])c3cccc(C)c3oc-2c1	ZINC000009129404	569505728	/nfs/dbraw/zinc/50/57/28/569505728.db2.gz	YKAQZWWZTUCFFG-OAHLLOKOSA-N	-1	1	427.453	4.169	50	5		IIBAMM
CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc([O-])c2c(c1)oc1c(C)cccc1c2=O	ZINC000009129404	569505729	/nfs/dbraw/zinc/50/57/29/569505729.db2.gz	YKAQZWWZTUCFFG-OAHLLOKOSA-N	-1	1	427.453	4.169	50	5		IIBAMM
COc1cc(C(=O)[N-]c2nnc(SCc3ccccc3)s2)c([N+](=O)[O-])cc1OC	ZINC000009369150	569526725	/nfs/dbraw/zinc/52/67/25/569526725.db2.gz	NEPRFEOWQPLWQW-UHFFFAOYSA-N	-1	1	432.483	4.008	50	5		IIBAMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(NC(=S)NC2CCCCC2)cc1	ZINC000009373421	569527035	/nfs/dbraw/zinc/52/70/35/569527035.db2.gz	YYHMFMDPGONRLU-UHFFFAOYSA-N	-1	1	448.570	4.323	50	5		IIBAMM
O=[N+]([O-])c1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2cccnc2c1[O-]	ZINC000005226373	132275327	/nfs/dbraw/zinc/27/53/27/132275327.db2.gz	ATLPVCYZQPPHOH-UHFFFAOYSA-N	-1	1	432.402	4.190	50	5		IIBAMM
Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3)ccc2C)cc1	ZINC000015685904	556543251	/nfs/dbraw/zinc/54/32/51/556543251.db2.gz	JYDMQYOKFVGYLW-UHFFFAOYSA-N	-1	1	425.466	4.265	50	5		IIBAMM
O=C1[N-]C(=S)NC1=Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1	ZINC000013496505	556588585	/nfs/dbraw/zinc/58/85/85/556588585.db2.gz	IGWNLLMCDZHXFC-WDZFZDKYSA-N	-1	1	443.790	4.405	50	5		IIBAMM
O=c1[nH]c(C=Cc2cccc(OCc3ccc(Cl)cc3Cl)c2)nc([O-])c1[N+](=O)[O-]	ZINC000033557917	557411004	/nfs/dbraw/zinc/41/10/04/557411004.db2.gz	MUXIQXFMAXZCCE-DAXSKMNVSA-N	-1	1	434.235	4.440	50	5		IIBAMM
C[C@H]1CCCN(c2ccc(C(=O)OCc3cc(=O)oc4cc([O-])ccc34)cc2[N+](=O)[O-])C1	ZINC000012797505	524106743	/nfs/dbraw/zinc/10/67/43/524106743.db2.gz	SSMAGHZFPFKJCA-AWEZNQCLSA-N	-1	1	438.436	4.000	50	5		IIBAMM
Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)c1	ZINC000001166508	568664732	/nfs/dbraw/zinc/66/47/32/568664732.db2.gz	PWACWLMAKFXLHD-MDWZMJQESA-N	-1	1	437.477	4.356	50	5		IIBAMM
COc1ccc(S(=O)(=O)[N-]c2cc3c(oc(C)c3C(C)=O)c(Cl)c2)cc1[N+](=O)[O-]	ZINC000008833775	569291097	/nfs/dbraw/zinc/29/10/97/569291097.db2.gz	IRRVXXVUTZYZMB-UHFFFAOYSA-N	-1	1	438.845	4.315	50	5		IIBAMM
CC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(=O)c2c([O-])c3cccc(C)c3oc-2c1	ZINC000009129403	569505741	/nfs/dbraw/zinc/50/57/41/569505741.db2.gz	YKAQZWWZTUCFFG-HNNXBMFYSA-N	-1	1	427.453	4.169	50	5		IIBAMM
CC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc([O-])c2c(c1)oc1c(C)cccc1c2=O	ZINC000009129403	569505742	/nfs/dbraw/zinc/50/57/42/569505742.db2.gz	YKAQZWWZTUCFFG-HNNXBMFYSA-N	-1	1	427.453	4.169	50	5		IIBAMM
COc1cc(Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[N+](=O)[O-])cc(OC)c1	ZINC000009467908	569538521	/nfs/dbraw/zinc/53/85/21/569538521.db2.gz	PNRYGNWEQJJAIE-UHFFFAOYSA-N	-1	1	429.454	4.156	50	5		IIBAMM
COc1cccc(OCCOc2ccc([N+](=O)[O-])cc2C=C2SC(=S)[N-]C2=O)c1	ZINC000013893174	556749386	/nfs/dbraw/zinc/74/93/86/556749386.db2.gz	BSVCCHHUOOWVDK-YVLHZVERSA-N	-1	1	432.479	4.390	50	5		IIBAMM
O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)c([O-])c1)c1ccccc1[N+](=O)[O-]	ZINC000003770766	569456456	/nfs/dbraw/zinc/45/64/56/569456456.db2.gz	FDBKKUAUNUMNGH-UHFFFAOYSA-N	-1	1	434.433	4.235	50	5		IIBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)c3ccccc3F)cc2)cc1[N+](=O)[O-]	ZINC000009508375	569542312	/nfs/dbraw/zinc/54/23/12/569542312.db2.gz	UVVAVFQIIIDWTD-UHFFFAOYSA-N	-1	1	429.429	4.095	50	5		IIBAMM
CCOC(=O)C1=C(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[N-]c2ccccc2N=C1CC	ZINC000012565788	520507812	/nfs/dbraw/zinc/50/78/12/520507812.db2.gz	ATDVXGLIEHJXOV-UHFFFAOYSA-N	-1	1	442.859	4.361	50	5		IIBAMM
CCCCN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N(C)[C@H]2c2ccccc2)C1=O	ZINC000245326442	569503414	/nfs/dbraw/zinc/50/34/14/569503414.db2.gz	KCDHUFGJZNDAAC-CVDCTZTESA-N	-1	1	436.468	4.034	50	5		IIBAMM
COc1ccc(CCNc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[N+](=O)[O-])cc1	ZINC000009509626	569542637	/nfs/dbraw/zinc/54/26/37/569542637.db2.gz	PPWAZXVQVKTGDF-UHFFFAOYSA-N	-1	1	427.482	4.059	50	5		IIBAMM
COc1ccc(CNc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[N+](=O)[O-])cc1OC	ZINC000009715201	569563042	/nfs/dbraw/zinc/56/30/42/569563042.db2.gz	IMOXVJAKOYJHMQ-UHFFFAOYSA-N	-1	1	443.481	4.025	50	5		IIBAMM
CCOc1cc(C=C2SC(=O)[N-]C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000002068568	568941372	/nfs/dbraw/zinc/94/13/72/568941372.db2.gz	GSIHRDBJHDKSOS-LZYBPNLTSA-N	-1	1	431.382	4.018	50	5		IIBAMM
Cc1ccc(NC(=O)Cc2sc(-c3ccc(Br)cc3)nc2[O-])c([N+](=O)[O-])c1	ZINC000009509468	569542569	/nfs/dbraw/zinc/54/25/69/569542569.db2.gz	BBTVPTKGWWGIGI-HNNXBMFYSA-N	-1	1	448.298	4.083	50	5		IIBAMM
CC1(C)CC(=O)c2c([n-]c3nn(-c4ccccc4)c(=O)c-3c2-c2ccccc2[N+](=O)[O-])C1	ZINC000018195368	557247638	/nfs/dbraw/zinc/24/76/38/557247638.db2.gz	BPMQUAUYLHNOEO-UHFFFAOYSA-N	-1	1	428.448	4.444	50	5		IIBAMM
O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1	ZINC000001195964	568736573	/nfs/dbraw/zinc/73/65/73/568736573.db2.gz	DDNVPXLKGMPTKC-UHFFFAOYSA-N	-1	1	431.857	4.301	50	5		IIBAMM
Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)[N-]c1cccc(F)c1	ZINC000001196346	568736617	/nfs/dbraw/zinc/73/66/17/568736617.db2.gz	ICCOXIGUOTVWKC-UHFFFAOYSA-N	-1	1	429.429	4.095	50	5		IIBAMM