smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(C)cc2)c1	ZINC000016050702	525471262	/nfs/dbraw/zinc/47/12/62/525471262.db2.gz	IKYUVLIICFFAHU-UHFFFAOYSA-N	0	2	469.519	3.985	50	5		JHBALN
O=c1/c(=C/c2ccc(O)c([N+](=O)[O-])c2)sc2n1[C@@H](c1cccs1)C1=C(N=2)c2ccccc2CC1	ZINC000036144768	527431683	/nfs/dbraw/zinc/43/16/83/527431683.db2.gz	HSAIMDQWNORJNI-QCHPHUCNSA-N	0	2	487.562	3.994	50	5		JHBALN
O=c1/c(=C\c2ccc(O)c([N+](=O)[O-])c2)sc2n1[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1	ZINC000013895774	527433572	/nfs/dbraw/zinc/43/35/72/527433572.db2.gz	HSAIMDQWNORJNI-RQLGBQGVSA-N	0	2	487.562	3.994	50	5		JHBALN
COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccccc1	ZINC000015722510	555957395	/nfs/dbraw/zinc/95/73/95/555957395.db2.gz	OGOJPAINFYFCSC-BQYQJAHWSA-N	0	2	474.267	3.904	50	5		JHBALN
Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2[N+](=O)[O-])ccc1F	ZINC000009224179	554995583	/nfs/dbraw/zinc/99/55/83/554995583.db2.gz	CXUNFZQGGUNGSO-ZIAGYGMSSA-N	0	2	485.559	3.510	50	5		JHBALN
C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000009335497	555102987	/nfs/dbraw/zinc/10/29/87/555102987.db2.gz	UTIGAZVCMWPPHR-MRXNPFEDSA-N	0	2	495.513	3.530	50	5		JHBALN
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000009356542	555121791	/nfs/dbraw/zinc/12/17/91/555121791.db2.gz	ZNCYGQUSAWTALM-UHFFFAOYSA-N	0	2	477.520	3.513	50	5		JHBALN
COc1cc(Br)cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1OCc1ccccc1	ZINC000020036618	555610767	/nfs/dbraw/zinc/61/07/67/555610767.db2.gz	DJXAUZSBEAAWOP-BQYQJAHWSA-N	0	2	474.267	3.904	50	5		JHBALN
O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1	ZINC000062628397	569613943	/nfs/dbraw/zinc/61/39/43/569613943.db2.gz	FHALMDCWTWDSID-UHFFFAOYSA-N	0	2	492.233	3.758	50	5		JHBALN
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000016291045	523844570	/nfs/dbraw/zinc/84/45/70/523844570.db2.gz	DBQIFLOJIBLWDN-UHFFFAOYSA-N	0	2	477.520	3.513	50	5		JHBALN
COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)cc21	ZINC000008871923	554767869	/nfs/dbraw/zinc/76/78/69/554767869.db2.gz	NCMRLNBRDPFBFY-UHFFFAOYSA-N	0	2	468.871	3.907	50	5		JHBALN
Cc1nn(Cc2cccc(NC(=O)c3[nH]nc([N+](=O)[O-])c3Cl)c2)c(C)c1Br	ZINC000000652652	553733651	/nfs/dbraw/zinc/73/36/51/553733651.db2.gz	FAUQCLPSZGXPFH-UHFFFAOYSA-N	0	2	453.684	3.848	50	5		JHBALN
COC(=O)[C@](NC(=O)c1ccc(F)cc1)(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(F)(F)F	ZINC000002050348	554010838	/nfs/dbraw/zinc/01/08/38/554010838.db2.gz	BMYFLUKWOYNMQI-KRWDZBQOSA-N	0	2	472.376	3.617	50	5		JHBALN
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC[C@@H]1COc2ccccc2O1	ZINC000009540617	555333666	/nfs/dbraw/zinc/33/36/66/555333666.db2.gz	OYSJTKVIFXLOOV-MRXNPFEDSA-N	0	2	471.491	3.656	50	5		JHBALN
COc1ccc([N+](=O)[O-])cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000012523921	525470692	/nfs/dbraw/zinc/47/06/92/525470692.db2.gz	FUDJTQCDFRGNPB-UHFFFAOYSA-N	0	2	496.461	3.999	50	5		JHBALN
CCc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CC[NH+](Cc4ccccc4)CC3)c([O-])n2n1	ZINC000015391763	555903586	/nfs/dbraw/zinc/90/35/86/555903586.db2.gz	DZFVIHRBZANHQO-OAQYLSRUSA-N	0	2	478.578	3.874	50	5		JHBALN
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCc1cn2ccccc2n1	ZINC000025347536	556210160	/nfs/dbraw/zinc/21/01/60/556210160.db2.gz	RSTMGKQYWWIOBA-UHFFFAOYSA-N	0	2	453.480	3.664	50	5		JHBALN
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)cc2)s1	ZINC000006023340	194410651	/nfs/dbraw/zinc/41/06/51/194410651.db2.gz	NBTBFARDHJMNCT-WEVVVXLNSA-N	0	2	465.538	3.523	50	5		JHBALN
O=C(Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000002476087	554225183	/nfs/dbraw/zinc/22/51/83/554225183.db2.gz	HNLYXRPKDCKADK-UHFFFAOYSA-N	0	2	464.550	3.817	50	5		JHBALN
Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)c(C)c1	ZINC000009246600	555022474	/nfs/dbraw/zinc/02/24/74/555022474.db2.gz	HHWNWIMDYVKDGT-UHFFFAOYSA-N	0	2	461.521	3.813	50	5		JHBALN
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1	ZINC000009569305	555366549	/nfs/dbraw/zinc/36/65/49/555366549.db2.gz	FWFMLDUGGHHSLL-UHFFFAOYSA-N	0	2	491.522	3.676	50	5		JHBALN
COC(=O)C1=C(C)N(c2ccc(N(C)C)cc2)C(C)=C(C(=O)OC)C1c1ccc(O)c([N+](=O)[O-])c1	ZINC000013306715	555375406	/nfs/dbraw/zinc/37/54/06/555375406.db2.gz	OVNMBNGBCSMIEL-UHFFFAOYSA-N	0	2	481.505	3.864	50	5		JHBALN
COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	ZINC000009631926	555461932	/nfs/dbraw/zinc/46/19/32/555461932.db2.gz	XDNMZRJAEGKWPU-UHFFFAOYSA-N	0	2	457.464	3.665	50	5		JHBALN
O=C(c1cnn(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])c1)c1ccccc1O	ZINC000034849487	569667209	/nfs/dbraw/zinc/66/72/09/569667209.db2.gz	FIUQJDBXHYEKFY-UHFFFAOYSA-N	0	2	464.459	3.518	50	5		JHBALN
CCn1c(CNC(=O)Cc2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)nc2ccccc21	ZINC000049574726	569848888	/nfs/dbraw/zinc/84/88/88/569848888.db2.gz	NCGRVQVXJCYLOY-UHFFFAOYSA-N	0	2	493.545	3.624	50	5		JHBALN
Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O	ZINC000012525853	525930210	/nfs/dbraw/zinc/93/02/10/525930210.db2.gz	DHPXVRICYBTXEN-UHFFFAOYSA-N	0	2	497.938	3.864	50	5		JHBALN
Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)cc1C	ZINC000002993212	194197205	/nfs/dbraw/zinc/19/72/05/194197205.db2.gz	QIKOOIIIGDFPBU-UHFFFAOYSA-N	0	2	461.521	3.813	50	5		JHBALN
COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1cccc(F)c1	ZINC000009234656	555008582	/nfs/dbraw/zinc/00/85/82/555008582.db2.gz	BOTVTVFBXYKSLN-AATRIKPKSA-N	0	2	492.257	3.631	50	5		JHBALN
Cc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)Nc2ccccc2C(=O)O[C@@H](C)C(=O)NC2CCCC2)c1	ZINC000009492902	555273658	/nfs/dbraw/zinc/27/36/58/555273658.db2.gz	BEHIAOXOCQLZKL-INIZCTEOSA-N	0	2	489.550	3.617	50	5		JHBALN
O=C(c1cnn(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])c1)c1cc(F)ccc1O	ZINC000012530292	556000251	/nfs/dbraw/zinc/00/02/51/556000251.db2.gz	SEIFYKVCGHTWKI-UHFFFAOYSA-N	0	2	482.449	3.657	50	5		JHBALN
CCOC(=O)c1cc(C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)cc([N+](=O)[O-])c1	ZINC000023194685	521429295	/nfs/dbraw/zinc/42/92/95/521429295.db2.gz	MENUZMYYKMUOSO-UHFFFAOYSA-N	0	2	475.504	3.886	50	5		JHBALN
Cc1cc(C)c(S(=O)(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)c(C)c1	ZINC000012526239	555994316	/nfs/dbraw/zinc/99/43/16/555994316.db2.gz	AWCOUIQVFJOPCZ-UHFFFAOYSA-N	0	2	467.550	3.610	50	5		JHBALN
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)cc2)ncn1	ZINC000001747997	194133864	/nfs/dbraw/zinc/13/38/64/194133864.db2.gz	SFSWCBFHTQJVJV-UHFFFAOYSA-N	0	2	485.503	3.661	50	5		JHBALN
Cc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)N3CC[NH+](Cc4ccccc4)CC3)c([O-])n2n1	ZINC000023157651	527207200	/nfs/dbraw/zinc/20/72/00/527207200.db2.gz	KNKQNKKYWVOJGT-FQEVSTJZSA-N	0	2	464.551	3.620	50	5		JHBALN
Cc1nn(Cc2ccc(C(=O)Nn3c(C)nc4sc5c(c4c3=O)CC[C@@H](C)C5)o2)c(C)c1[N+](=O)[O-]	ZINC000002780157	554341503	/nfs/dbraw/zinc/34/15/03/554341503.db2.gz	KIULQTOBNMRUMR-LLVKDONJSA-N	0	2	496.549	3.638	50	5		JHBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)NCCc2ccc(F)cc2)cc1	ZINC000009467674	555245259	/nfs/dbraw/zinc/24/52/59/555245259.db2.gz	NZAPVCHVQLZKRU-UHFFFAOYSA-N	0	2	473.482	3.516	50	5		JHBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(C)o2)c1	ZINC000009491659	555269676	/nfs/dbraw/zinc/26/96/76/555269676.db2.gz	ZSQRYEHEVVPCBK-UHFFFAOYSA-N	0	2	459.480	3.578	50	5		JHBALN
O=C(OCc1nnc(-c2ccccc2)o1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000009640389	194844637	/nfs/dbraw/zinc/84/46/37/194844637.db2.gz	QJFHKKVSJSCLHG-UHFFFAOYSA-N	0	2	480.458	3.803	50	5		JHBALN
Cc1c([N+](=O)[O-])cnn1CCc1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1	ZINC000002731193	554315556	/nfs/dbraw/zinc/31/55/56/554315556.db2.gz	FMIOIXYBSIMOMQ-UHFFFAOYSA-N	0	2	462.898	3.975	50	5		JHBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(F)c(C(=O)Nc2cccc(F)c2)c1	ZINC000009285213	555059318	/nfs/dbraw/zinc/05/93/18/555059318.db2.gz	XXTNDTKXUGJXNY-UHFFFAOYSA-N	0	2	463.418	3.935	50	5		JHBALN
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCN(c2ccccc2OC)CC1	ZINC000015173891	555881716	/nfs/dbraw/zinc/88/17/16/555881716.db2.gz	MIQZUCVIRWLJIL-UHFFFAOYSA-N	0	2	498.561	3.739	50	5		JHBALN
COc1cc([C@H](CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c2c(O)cc(C)oc2=O)cc2c1OCO2	ZINC000253470793	570099173	/nfs/dbraw/zinc/09/91/73/570099173.db2.gz	DWZKGNWCVWMHBI-AWEZNQCLSA-N	0	2	486.408	3.599	50	5		JHBALN
O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)cc1	ZINC000003306078	194274860	/nfs/dbraw/zinc/27/48/60/194274860.db2.gz	BWHBMNMSXUWTJR-UHFFFAOYSA-N	0	2	458.926	3.943	50	5		JHBALN
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000003991870	194368091	/nfs/dbraw/zinc/36/80/91/194368091.db2.gz	XDRIXTWGFNEBGN-UHFFFAOYSA-N	0	2	477.520	3.513	50	5		JHBALN
COc1ccccc1NS(=O)(=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2C)ccc1C	ZINC000012525851	524641020	/nfs/dbraw/zinc/64/10/20/524641020.db2.gz	GWQVJGWLLMBLJS-UHFFFAOYSA-N	0	2	491.547	3.822	50	5		JHBALN
C[C@H]1CCCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)c([N+](=O)[O-])c2)C1	ZINC000008825265	554713501	/nfs/dbraw/zinc/71/35/01/554713501.db2.gz	YYGHDJFKQSDBTO-INIZCTEOSA-N	0	2	489.575	3.969	50	5		JHBALN
COc1cc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3[N+](=O)[O-])s2)cc(OC)c1	ZINC000015823025	556011394	/nfs/dbraw/zinc/01/13/94/556011394.db2.gz	NULLNOXNYPVXFQ-GQCTYLIASA-N	0	2	451.482	3.941	50	5		JHBALN
Cc1nn(CCc2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)cc1[N+](=O)[O-]	ZINC000002731074	554315306	/nfs/dbraw/zinc/31/53/06/554315306.db2.gz	XGGKAEFDHXIWQK-UHFFFAOYSA-N	0	2	462.898	3.975	50	5		JHBALN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)cc1	ZINC000089780769	569719854	/nfs/dbraw/zinc/71/98/54/569719854.db2.gz	VGDFRRLFMGGBLX-UHFFFAOYSA-N	0	2	467.912	3.850	50	5		JHBALN
CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)cc1	ZINC000003991884	194368103	/nfs/dbraw/zinc/36/81/03/194368103.db2.gz	JTEYLYDAZLPERM-UHFFFAOYSA-N	0	2	477.520	3.595	50	5		JHBALN
Cc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2NS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000008628158	525608341	/nfs/dbraw/zinc/60/83/41/525608341.db2.gz	ONKHWZVQCUYVOK-UHFFFAOYSA-N	0	2	461.521	3.813	50	5		JHBALN
Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000020294313	555762990	/nfs/dbraw/zinc/76/29/90/555762990.db2.gz	AKQSSGRCZRSKAO-UHFFFAOYSA-N	0	2	476.383	3.953	50	5		JHBALN
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])cc2)s1	ZINC000001769284	194135945	/nfs/dbraw/zinc/13/59/45/194135945.db2.gz	FEIRKSUMOBBUMR-UHFFFAOYSA-N	0	2	467.916	3.715	50	5		JHBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1	ZINC000003569864	194338216	/nfs/dbraw/zinc/33/82/16/194338216.db2.gz	NHZIIQCZHMBPAK-UHFFFAOYSA-N	0	2	490.425	3.704	50	5		JHBALN
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1	ZINC000016124642	527405559	/nfs/dbraw/zinc/40/55/59/527405559.db2.gz	LLENDKRQNGQKJD-UHFFFAOYSA-N	0	2	467.912	3.850	50	5		JHBALN
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)s1	ZINC000002025847	554009234	/nfs/dbraw/zinc/00/92/34/554009234.db2.gz	WASIYSGEJKFJKI-UHFFFAOYSA-N	0	2	467.916	3.715	50	5		JHBALN
O=[N+]([O-])c1cnn(Cc2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)c1	ZINC000002730113	554314419	/nfs/dbraw/zinc/31/44/19/554314419.db2.gz	PPEPCCINZZPOOP-UHFFFAOYSA-N	0	2	451.299	3.986	50	5		JHBALN
Cc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)CCCCCC3	ZINC000002780702	554341717	/nfs/dbraw/zinc/34/17/17/554341717.db2.gz	FJFRSEWQTDSIGI-UHFFFAOYSA-N	0	2	482.522	3.555	50	5		JHBALN
CCc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)N3CC[NH+](Cc4ccccc4)CC3)c([O-])n2n1	ZINC000015391762	555903628	/nfs/dbraw/zinc/90/36/28/555903628.db2.gz	DZFVIHRBZANHQO-NRFANRHFSA-N	0	2	478.578	3.874	50	5		JHBALN
Cn1cnnc1Sc1ccc(NS(=O)(=O)c2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1	ZINC000040158028	569821850	/nfs/dbraw/zinc/82/18/50/569821850.db2.gz	DESAOGGJDKALTO-UHFFFAOYSA-N	0	2	460.324	3.982	50	5		JHBALN
O=[N+]([O-])c1ccn(Cc2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)n1	ZINC000002731100	554315214	/nfs/dbraw/zinc/31/52/14/554315214.db2.gz	OQRFUBVACONVOX-UHFFFAOYSA-N	0	2	451.299	3.986	50	5		JHBALN
CCCN(CC1CC1)C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C	ZINC000009492398	555272240	/nfs/dbraw/zinc/27/22/40/555272240.db2.gz	ZFGAUNXDJFFVSK-UHFFFAOYSA-N	0	2	489.550	3.509	50	5		JHBALN
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)s1	ZINC000002995505	522778143	/nfs/dbraw/zinc/77/81/43/522778143.db2.gz	BPRAUTSGNCDWTB-UHFFFAOYSA-N	0	2	467.916	3.715	50	5		JHBALN
COc1ccc(NS(=O)(=O)c2ccc(-n3cc(C(=O)c4ccccc4O)cn3)c([N+](=O)[O-])c2)cc1	ZINC000033526185	524690514	/nfs/dbraw/zinc/69/05/14/524690514.db2.gz	VWXJKETVGAKHJX-UHFFFAOYSA-N	0	2	494.485	3.527	50	5		JHBALN
O=c1/c(=C/c2ccc(O)c([N+](=O)[O-])c2)sc2n1[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1	ZINC000036144767	527431705	/nfs/dbraw/zinc/43/17/05/527431705.db2.gz	HSAIMDQWNORJNI-VZIOXZNFSA-N	0	2	487.562	3.994	50	5		JHBALN
COc1nn(CCc2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)cc1[N+](=O)[O-]	ZINC000002731331	554315625	/nfs/dbraw/zinc/31/56/25/554315625.db2.gz	DPOOLHRGYKOACF-UHFFFAOYSA-N	0	2	478.897	3.675	50	5		JHBALN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(OCc3ccc(F)cc3)c(Br)c2)[nH]1	ZINC000009234708	555008568	/nfs/dbraw/zinc/00/85/68/555008568.db2.gz	NGPFBTSWZZWHMD-XVNBXDOJSA-N	0	2	462.231	3.622	50	5		JHBALN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)ccc2OCc2ccc(F)cc2)[nH]1	ZINC000009235019	555008766	/nfs/dbraw/zinc/00/87/66/555008766.db2.gz	HFTBXAGPZPKYLL-XVNBXDOJSA-N	0	2	462.231	3.622	50	5		JHBALN
COc1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3OC)cc2)cc1	ZINC000009285211	555059380	/nfs/dbraw/zinc/05/93/80/555059380.db2.gz	WJCLWINGVSPLDH-UHFFFAOYSA-N	0	2	457.464	3.665	50	5		JHBALN
Cc1cc(C)cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)c1	ZINC000009554129	555350657	/nfs/dbraw/zinc/35/06/57/555350657.db2.gz	ATOQSZKUOZUBKJ-UHFFFAOYSA-N	0	2	461.521	3.813	50	5		JHBALN
C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000009562866	555364590	/nfs/dbraw/zinc/36/45/90/555364590.db2.gz	HBJPTYLOCBJIST-CYBMUJFWSA-N	0	2	475.504	3.641	50	5		JHBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N2CCc3ccccc32)cc1	ZINC000015563531	555915736	/nfs/dbraw/zinc/91/57/36/555915736.db2.gz	NFLHNBCNDJNTPX-UHFFFAOYSA-N	0	2	453.476	3.607	50	5		JHBALN
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)nc(C)n1	ZINC000001770349	194136456	/nfs/dbraw/zinc/13/64/56/194136456.db2.gz	MUTUMYZUFVBDOL-UHFFFAOYSA-N	0	2	461.887	3.708	50	5		JHBALN
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)nc(C)n1	ZINC000001910373	194155036	/nfs/dbraw/zinc/15/50/36/194155036.db2.gz	NVUIKKAEFQTHJK-UHFFFAOYSA-N	0	2	461.887	3.708	50	5		JHBALN
O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1c[nH]c2ccccc12	ZINC000033489841	526917094	/nfs/dbraw/zinc/91/70/94/526917094.db2.gz	FZBMWQXFAZQBQQ-UHFFFAOYSA-N	0	2	479.470	3.917	50	5		JHBALN
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1	ZINC000002987725	554420350	/nfs/dbraw/zinc/42/03/50/554420350.db2.gz	PIESXQMDXHJIJR-UHFFFAOYSA-N	0	2	467.912	3.850	50	5		JHBALN
Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1c(F)cc(F)cc1Br	ZINC000000826483	553788302	/nfs/dbraw/zinc/78/83/02/553788302.db2.gz	DAPZBHOLLRACOB-UHFFFAOYSA-N	0	2	454.025	3.542	50	5		JHBALN
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2)no1	ZINC000009444308	555217382	/nfs/dbraw/zinc/21/73/82/555217382.db2.gz	WWUKSLZEROXQRM-UHFFFAOYSA-N	0	2	471.495	3.545	50	5		JHBALN
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC[C@H]1COc2ccccc2O1	ZINC000009540618	555333616	/nfs/dbraw/zinc/33/36/16/555333616.db2.gz	OYSJTKVIFXLOOV-INIZCTEOSA-N	0	2	471.491	3.656	50	5		JHBALN
COc1cc([C@@H](CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c2c(O)cc(C)oc2=O)cc2c1OCO2	ZINC000253470794	570099207	/nfs/dbraw/zinc/09/92/07/570099207.db2.gz	DWZKGNWCVWMHBI-CQSZACIVSA-N	0	2	486.408	3.599	50	5		JHBALN
O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Br)c(S(=O)(=O)Nc2ccccn2)c1	ZINC000000887972	553826305	/nfs/dbraw/zinc/82/63/05/553826305.db2.gz	KLNUJVPYURFPON-UHFFFAOYSA-N	0	2	477.296	3.805	50	5		JHBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2Cl)cc1	ZINC000009282912	555053066	/nfs/dbraw/zinc/05/30/66/555053066.db2.gz	WIYMNKADMZXFTG-UHFFFAOYSA-N	0	2	475.910	3.988	50	5		JHBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1	ZINC000013137127	556367341	/nfs/dbraw/zinc/36/73/41/556367341.db2.gz	GGPRLOLBVGNJOV-UHFFFAOYSA-N	0	2	490.425	3.704	50	5		JHBALN
Cc1ccc(NS(=O)(=O)c2cccc(F)c2[N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1F	ZINC000040150896	569819796	/nfs/dbraw/zinc/81/97/96/569819796.db2.gz	XYOCHKDNCGXMGR-UHFFFAOYSA-N	0	2	483.474	3.783	50	5		JHBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)N2CCc3ccccc32)c1	ZINC000002622301	554246648	/nfs/dbraw/zinc/24/66/48/554246648.db2.gz	WHTDJJSFXNPOED-UHFFFAOYSA-N	0	2	453.476	3.607	50	5		JHBALN
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1	ZINC000002814776	554362156	/nfs/dbraw/zinc/36/21/56/554362156.db2.gz	KZJROKJYCBYXTH-UHFFFAOYSA-N	0	2	467.912	3.850	50	5		JHBALN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCCO3)c1	ZINC000008997048	554858462	/nfs/dbraw/zinc/85/84/62/554858462.db2.gz	SGZQJVZMZPYKOW-UHFFFAOYSA-N	0	2	479.474	3.854	50	5		JHBALN
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1ccc2c(c1)OCO2	ZINC000025372892	556210831	/nfs/dbraw/zinc/21/08/31/556210831.db2.gz	LDBNTTNNAPKBHD-UHFFFAOYSA-N	0	2	471.491	3.769	50	5		JHBALN
Cc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CC[NH+](Cc4ccccc4)CC3)c([O-])n2n1	ZINC000023157654	556025798	/nfs/dbraw/zinc/02/57/98/556025798.db2.gz	KNKQNKKYWVOJGT-HXUWFJFHSA-N	0	2	464.551	3.620	50	5		JHBALN
COc1cccc(N2CCN(c3ccc([N+](=O)[O-])cc3S(=O)(=O)Nc3ccccc3OC)CC2)c1	ZINC000030593765	556368173	/nfs/dbraw/zinc/36/81/73/556368173.db2.gz	ZFGQZTKHXWUSNO-UHFFFAOYSA-N	0	2	498.561	3.739	50	5		JHBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)NCc2ccccc2Cl)c1	ZINC000003569804	194338124	/nfs/dbraw/zinc/33/81/24/194338124.db2.gz	PCZWDUBZCMUABF-UHFFFAOYSA-N	0	2	475.910	3.988	50	5		JHBALN
COC(=O)[C@@](NC(=O)c1ccc(F)cc1)(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(F)(F)F	ZINC000002050349	554010717	/nfs/dbraw/zinc/01/07/17/554010717.db2.gz	BMYFLUKWOYNMQI-QGZVFWFLSA-N	0	2	472.376	3.617	50	5		JHBALN
Cc1cc([N+](=O)[O-])nn1CCc1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1	ZINC000002730818	554314996	/nfs/dbraw/zinc/31/49/96/554314996.db2.gz	FXUNEORPNJGDOF-UHFFFAOYSA-N	0	2	462.898	3.975	50	5		JHBALN
O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]	ZINC000009124832	554916340	/nfs/dbraw/zinc/91/63/40/554916340.db2.gz	ONRKJAJIUMMELT-UHFFFAOYSA-N	0	2	459.411	3.516	50	5		JHBALN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)N(C)c1ccccc1	ZINC000009441091	555211662	/nfs/dbraw/zinc/21/16/62/555211662.db2.gz	KEOUWZBSRYVVPC-UHFFFAOYSA-N	0	2	483.502	3.524	50	5		JHBALN
Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2ccccc2S(=O)(=O)Nc2ccccc2)c1C	ZINC000012541681	556015904	/nfs/dbraw/zinc/01/59/04/556015904.db2.gz	GVYMPWAAUQNSAE-UHFFFAOYSA-N	0	2	461.521	3.813	50	5		JHBALN
Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])c(C)c1	ZINC000009224174	194610577	/nfs/dbraw/zinc/61/05/77/194610577.db2.gz	ZEROQWIFAATURH-UHFFFAOYSA-N	0	2	467.569	3.577	50	5		JHBALN
COc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(OC)cc1NC(=O)c1ccccc1	ZINC000012631067	195063103	/nfs/dbraw/zinc/06/31/03/195063103.db2.gz	JZOXOKAJETULGQ-UHFFFAOYSA-N	0	2	457.464	3.665	50	5		JHBALN
Cc1nn(Cc2ccc(C(=O)Nn3c(C)nc4sc5c(c4c3=O)CC[C@H](C)C5)o2)c(C)c1[N+](=O)[O-]	ZINC000002780156	554341391	/nfs/dbraw/zinc/34/13/91/554341391.db2.gz	KIULQTOBNMRUMR-NSHDSACASA-N	0	2	496.549	3.638	50	5		JHBALN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)c1	ZINC000008951424	554834524	/nfs/dbraw/zinc/83/45/24/554834524.db2.gz	NZXKAZQIVBISEH-UHFFFAOYSA-N	0	2	465.447	3.811	50	5		JHBALN
COc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(OC)cc1NC(=O)c1ccccc1	ZINC000001138054	194043028	/nfs/dbraw/zinc/04/30/28/194043028.db2.gz	IFEPUZDEZBYDBZ-UHFFFAOYSA-N	0	2	457.464	3.665	50	5		JHBALN
Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2[N+](=O)[O-])ccc1F	ZINC000009224178	554995649	/nfs/dbraw/zinc/99/56/49/554995649.db2.gz	CXUNFZQGGUNGSO-KBPBESRZSA-N	0	2	485.559	3.510	50	5		JHBALN
Cc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)Nc2ccccc2C(=O)O[C@H](C)C(=O)NC2CCCC2)c1	ZINC000009492903	555273733	/nfs/dbraw/zinc/27/37/33/555273733.db2.gz	BEHIAOXOCQLZKL-MRXNPFEDSA-N	0	2	489.550	3.617	50	5		JHBALN
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(Cl)c3)cc2)nc(C)n1	ZINC000002773690	554338179	/nfs/dbraw/zinc/33/81/79/554338179.db2.gz	HZBAROBKYDSHHY-UHFFFAOYSA-N	0	2	461.887	3.708	50	5		JHBALN
C[C@@H]1CCCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)c([N+](=O)[O-])c2)C1	ZINC000008825264	554713505	/nfs/dbraw/zinc/71/35/05/554713505.db2.gz	YYGHDJFKQSDBTO-MRXNPFEDSA-N	0	2	489.575	3.969	50	5		JHBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2F)cc1	ZINC000009285217	555059201	/nfs/dbraw/zinc/05/92/01/555059201.db2.gz	YWCXFLZQEHWQOD-UHFFFAOYSA-N	0	2	463.418	3.935	50	5		JHBALN
COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2-n2cc(C(=O)c3ccccc3O)cn2)cc1	ZINC000009662319	555367791	/nfs/dbraw/zinc/36/77/91/555367791.db2.gz	JOKYJBOGEOVZEH-UHFFFAOYSA-N	0	2	494.485	3.527	50	5		JHBALN
O=[N+]([O-])c1nn(Cc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)cc1Cl	ZINC000002731117	554315155	/nfs/dbraw/zinc/31/51/55/554315155.db2.gz	LALOSMBCEQVTTD-UHFFFAOYSA-N	0	2	451.299	3.986	50	5		JHBALN
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])o2)ccc1Cl	ZINC000009086977	554889256	/nfs/dbraw/zinc/88/92/56/554889256.db2.gz	IWRBZVQHWMZATG-UHFFFAOYSA-N	0	2	451.844	3.903	50	5		JHBALN
O=C1OCc2cc(Nc3nc4ccccc4nc3NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc21	ZINC000009313156	555089215	/nfs/dbraw/zinc/08/92/15/555089215.db2.gz	KUSPKTGYJLPTSN-UHFFFAOYSA-N	0	2	477.458	3.753	50	5		JHBALN
C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000009335498	555102994	/nfs/dbraw/zinc/10/29/94/555102994.db2.gz	UTIGAZVCMWPPHR-INIZCTEOSA-N	0	2	495.513	3.530	50	5		JHBALN
C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000009562865	555364609	/nfs/dbraw/zinc/36/46/09/555364609.db2.gz	HBJPTYLOCBJIST-ZDUSSCGKSA-N	0	2	475.504	3.641	50	5		JHBALN
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1	ZINC000009569294	555366555	/nfs/dbraw/zinc/36/65/55/555366555.db2.gz	DIMLCQYANXVRSY-UHFFFAOYSA-N	0	2	473.532	3.537	50	5		JHBALN
O=c1/c(=C\c2ccc(O)c([N+](=O)[O-])c2)sc2n1[C@@H](c1cccs1)C1=C(N=2)c2ccccc2CC1	ZINC000013895777	555643042	/nfs/dbraw/zinc/64/30/42/555643042.db2.gz	HSAIMDQWNORJNI-FJWZAKCXSA-N	0	2	487.562	3.994	50	5		JHBALN
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])cc2)nc(C)n1	ZINC000002084747	554030593	/nfs/dbraw/zinc/03/05/93/554030593.db2.gz	WKCQJAFQXGTFKR-UHFFFAOYSA-N	0	2	461.887	3.708	50	5		JHBALN
CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccc(Br)cc1	ZINC000009235838	555009677	/nfs/dbraw/zinc/00/96/77/555009677.db2.gz	NEZXSVQJXLJOBR-WEVVVXLNSA-N	0	2	488.294	3.882	50	5		JHBALN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2c3c(nn2-c2ccccc2)CCC3)cc1Br	ZINC000095347368	569722493	/nfs/dbraw/zinc/72/24/93/569722493.db2.gz	ZUGMJLXHFYFDCQ-UHFFFAOYSA-N	0	2	463.313	3.833	50	5		JHBALN
COc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)ccc1NC(=O)OC(C)(C)C	ZINC000036395933	569775031	/nfs/dbraw/zinc/77/50/31/569775031.db2.gz	CDPAUGRDMGQHPR-UHFFFAOYSA-N	0	2	453.473	3.760	50	5		JHBALN
COc1ccc([C@H](CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c2c(O)cc(C)oc2=O)cc1O	ZINC000253471607	570099506	/nfs/dbraw/zinc/09/95/06/570099506.db2.gz	VUXWKGRHDGSHJO-AWEZNQCLSA-N	0	2	458.398	3.576	50	5		JHBALN
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)c1	ZINC000002986302	194195503	/nfs/dbraw/zinc/19/55/03/194195503.db2.gz	CEHHMPWCPNJPQZ-UHFFFAOYSA-N	0	2	461.521	3.813	50	5		JHBALN
Cc1nn(Cn2ccc(-c3nnc(Nc4ccn(Cc5ccccc5)n4)s3)n2)c(C)c1[N+](=O)[O-]	ZINC000002730924	554314944	/nfs/dbraw/zinc/31/49/44/554314944.db2.gz	XQMXMMLEJKCINN-UHFFFAOYSA-N	0	2	476.526	3.617	50	5		JHBALN
COc1ccc([C@@H](CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c2c(O)cc(C)oc2=O)cc1O	ZINC000253471609	570099486	/nfs/dbraw/zinc/09/94/86/570099486.db2.gz	VUXWKGRHDGSHJO-CQSZACIVSA-N	0	2	458.398	3.576	50	5		JHBALN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)c1ccccc1	ZINC000009631014	555459297	/nfs/dbraw/zinc/45/92/97/555459297.db2.gz	WCWZBDDWBBZQRY-UHFFFAOYSA-N	0	2	454.460	3.744	50	5		JHBALN
Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2[N+](=O)[O-])ccc1F	ZINC000013042527	556249492	/nfs/dbraw/zinc/24/94/92/556249492.db2.gz	CXUNFZQGGUNGSO-OKILXGFUSA-N	0	2	485.559	3.510	50	5		JHBALN