smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)c1cc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c(F)cc1F	ZINC000022959842	570516684	/nfs/dbraw/zinc/51/66/84/570516684.db2.gz	KTDJEOIDCWNOGR-UHFFFAOYSA-N	-1	3	386.332	2.769	50	5		GFBAHM
O=C([N-]N1C(=O)c2ccccc2N[C@@H]1c1cccnc1)c1ccc([N+](=O)[O-])cc1	ZINC000001439734	571044267	/nfs/dbraw/zinc/04/42/67/571044267.db2.gz	NMSKHGOGNAJRIG-SFHVURJKSA-N	-1	3	389.371	2.901	50	5		GFBAHM
Cc1nc2ccccc2c(=O)n1[N-]C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1	ZINC000007738011	204248526	/nfs/dbraw/zinc/24/85/26/204248526.db2.gz	BWCIHHQGLDLWKZ-UHFFFAOYSA-N	-1	3	393.403	2.597	50	5		GFBAHM
O=C([N-]c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc([N+](=O)[O-])o1	ZINC000005955337	204159238	/nfs/dbraw/zinc/15/92/38/204159238.db2.gz	JLZOTRINRSGRLQ-UHFFFAOYSA-N	-1	3	379.394	2.615	50	5		GFBAHM
COC(=O)[C@@H](C)[C@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1ccccc1	ZINC000072313086	205323761	/nfs/dbraw/zinc/32/37/61/205323761.db2.gz	MSGROXWXEUTWTR-GUYCJALGSA-N	-1	3	392.433	2.732	50	5		GFBAHM
CC(=O)Nc1cc(F)c(F)cc1NC(=O)c1n[n-]c2ccc([N+](=O)[O-])cc21	ZINC000072066990	205303266	/nfs/dbraw/zinc/30/32/66/205303266.db2.gz	TXQLTOKJTJBYKG-UHFFFAOYSA-N	-1	3	375.291	2.960	50	5		GFBAHM
CCOc1cc(-c2nc3cc4c(cc3[n-]2)[n+]([O-])c2ccccc2[n+]4[O-])ccc1O	ZINC000100690585	570274933	/nfs/dbraw/zinc/27/49/33/570274933.db2.gz	KPTZZFPZXDKZII-UHFFFAOYSA-N	-1	3	388.383	2.907	50	5		GFBAHM
O=C(c1cccc([O-])c1)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@]1(O)C(F)(F)F	ZINC000005671330	570796366	/nfs/dbraw/zinc/79/63/66/570796366.db2.gz	LKHIEQVCUIMQSA-INIZCTEOSA-N	-1	3	395.293	2.802	50	5		GFBAHM
CC(C)C(=O)Nc1cccc(C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1	ZINC000024451292	570862235	/nfs/dbraw/zinc/86/22/35/570862235.db2.gz	WUITWJQYGWOJLC-UHFFFAOYSA-N	-1	3	377.422	2.668	50	5		GFBAHM
CCNc1c2ccccc2oc(=O)c1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000007363327	204239472	/nfs/dbraw/zinc/23/94/72/204239472.db2.gz	JJKCUDHCQFKKAH-UHFFFAOYSA-N	-1	3	389.389	2.934	50	5		GFBAHM
COC(=O)[C@H](C)[C@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1ccccc1	ZINC000072313084	205323461	/nfs/dbraw/zinc/32/34/61/205323461.db2.gz	MSGROXWXEUTWTR-DYVFJYSZSA-N	-1	3	392.433	2.732	50	5		GFBAHM
CCCS(=O)(=O)c1ncc(Cl)c(C(=O)[N-]c2cc([N+](=O)[O-])ccc2C)n1	ZINC000016806685	570910708	/nfs/dbraw/zinc/91/07/08/570910708.db2.gz	IRYGIFCRTJSGJM-UHFFFAOYSA-N	-1	3	398.828	2.783	50	5		GFBAHM
CCOc1ccc([N-]C(=S)NC(=O)c2c(Cl)c(C)nn2C)c([N+](=O)[O-])c1	ZINC000005584743	204142146	/nfs/dbraw/zinc/14/21/46/204142146.db2.gz	LPRQOGCKVPAJAY-UHFFFAOYSA-N	-1	3	397.844	2.816	50	5	aggregator	GFBAHM
CC(C)(C)[C@H]1CCc2c(sc([N-]C(=O)c3n[nH]cc3[N+](=O)[O-])c2C(N)=O)C1	ZINC000006262653	204172825	/nfs/dbraw/zinc/17/28/25/204172825.db2.gz	TYVNUTQTQXSLEG-QMMMGPOBSA-N	-1	3	391.453	2.882	50	5		GFBAHM
CCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)COc2ccc([N+](=O)[O-])cc2)N1	ZINC000005063208	204108992	/nfs/dbraw/zinc/10/89/92/204108992.db2.gz	XMVKAOBDRKZGMZ-AWEZNQCLSA-N	-1	3	375.303	2.613	50	5		GFBAHM
COc1ccc(-c2nn3c(=O)nc4ccc(Br)cc4c3[n-]c2=O)cc1	ZINC000071924187	205298542	/nfs/dbraw/zinc/29/85/42/205298542.db2.gz	ZRTBGAPYDKSXOG-UHFFFAOYSA-N	-1	3	399.204	2.781	50	5		GFBAHM
O=[N+]([O-])c1ccc(NCCO)c([N-]S(=O)(=O)C2=Cc3ccccc3CC2)c1	ZINC000032803708	570822505	/nfs/dbraw/zinc/82/25/05/570822505.db2.gz	SUAUHDJVPJWMQZ-UHFFFAOYSA-N	-1	3	389.433	2.728	50	5		GFBAHM
O=C(c1ccccc1[O-])N1NC(C(F)(F)F)=C[C@]1(O)c1ccc([N+](=O)[O-])cc1	ZINC000000726359	570304107	/nfs/dbraw/zinc/30/41/07/570304107.db2.gz	PTKJTYPESNROCA-INIZCTEOSA-N	-1	3	395.293	2.910	50	5		GFBAHM
Cn1cc([N+](=O)[O-])c(C(=O)[N-]c2nc3ccc(Br)cc3s2)n1	ZINC000002781920	654437962	/nfs/dbraw/zinc/43/79/62/654437962.db2.gz	SUPMNBIJOCMEFS-UHFFFAOYSA-N	-1	3	382.199	2.953	50	5		GFBAHM
O=C(c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)N1NC=C[C@@]1([O-])C(F)(F)F	ZINC000006829136	570626296	/nfs/dbraw/zinc/62/62/96/570626296.db2.gz	LRAJEPOEBVAHMV-OAHLLOKOSA-N	-1	3	399.281	2.849	50	5		GFBAHM
O=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1cc(Cl)ccc1[O-]	ZINC000000781728	206320769	/nfs/dbraw/zinc/32/07/69/206320769.db2.gz	ZSWSCPDZBFWCSX-UHFFFAOYSA-N	-1	3	389.751	2.579	50	5		GFBAHM
COc1ccc(OC)c([N-]c2nc(N)c([N+](=O)[O-])c(NCc3ccco3)n2)c1	ZINC000009161453	206776779	/nfs/dbraw/zinc/77/67/79/206776779.db2.gz	CDXWNZQHCKAWGV-UHFFFAOYSA-N	-1	3	386.368	2.933	50	5		GFBAHM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]N=c2ccc(C(F)(F)F)c[nH]2)ccc1Cl	ZINC000006831416	570634842	/nfs/dbraw/zinc/63/48/42/570634842.db2.gz	ZGWYMEYEGPWWMY-UHFFFAOYSA-N	-1	3	396.734	2.967	50	5		GFBAHM
O=C(NC(=S)[N-]c1ccccc1[N+](=O)[O-])c1cncc(Br)c1	ZINC000004758584	570963453	/nfs/dbraw/zinc/96/34/53/570963453.db2.gz	FYCKFNSMDWLAEQ-UHFFFAOYSA-N	-1	3	381.211	2.879	50	5		GFBAHM
Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Br)ccc1[O-]	ZINC000004873753	551095097	/nfs/dbraw/zinc/09/50/97/551095097.db2.gz	VKCNWHSODZPDQW-UHFFFAOYSA-N	-1	3	383.202	2.987	50	5		GFBAHM
O=C1Nc2ccc(C[N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])c3cccc1c23	ZINC000000956950	570738369	/nfs/dbraw/zinc/73/83/69/570738369.db2.gz	QFGHLRGYCNLOME-UHFFFAOYSA-N	-1	3	383.385	2.792	50	5		GFBAHM
COc1cc(C(=O)NC(=S)[N-]c2ccccc2[N+](=O)[O-])cc(OC)c1OC	ZINC000004834508	570897455	/nfs/dbraw/zinc/89/74/55/570897455.db2.gz	YQFSMKLOBQNDOK-UHFFFAOYSA-N	-1	3	391.405	2.747	50	5		GFBAHM
Cn1cc(C=Cc2nc3c(c(=O)[n-]2)CN(C)CC3)c(-c2ccc([N+](=O)[O-])cc2)n1	ZINC000328597683	206231390	/nfs/dbraw/zinc/23/13/90/206231390.db2.gz	IQLNSHFHIFVLML-VMPITWQZSA-N	-1	3	392.419	2.649	50	5		GFBAHM
CCOC(=O)c1c2c(sc1[N-]C(=O)c1nn(C)cc1[N+](=O)[O-])CCCC2	ZINC000001001099	206341345	/nfs/dbraw/zinc/34/13/45/206341345.db2.gz	NBENHRHQPPFJSI-UHFFFAOYSA-N	-1	3	378.410	2.698	50	5		GFBAHM
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]C[C@@H](CCO)c1ccccc1	ZINC000079111847	208072429	/nfs/dbraw/zinc/07/24/29/208072429.db2.gz	CVFNFDWSTXGBIH-CYBMUJFWSA-N	-1	3	384.841	2.693	50	5		GFBAHM
O=C(Nc1cccc(-c2nnnn2C2CC2)c1)c1n[n-]c2ccc([N+](=O)[O-])cc21	ZINC000036396955	570681236	/nfs/dbraw/zinc/68/12/36/570681236.db2.gz	OAQLZXHTANCBED-UHFFFAOYSA-N	-1	3	390.363	2.712	50	5		GFBAHM
CCOc1ccc(NC(=O)C[C@H](NCc2ccccc2)C(=O)[O-])c([N+](=O)[O-])c1	ZINC000010434204	206392293	/nfs/dbraw/zinc/39/22/93/206392293.db2.gz	FNHPAYNANLXJEN-INIZCTEOSA-N	-1	3	387.392	2.565	50	5		GFBAHM
CS(=O)(=O)[N-]c1ccccc1NC(=O)CCCNc1ccc([N+](=O)[O-])cc1	ZINC000024889281	207297828	/nfs/dbraw/zinc/29/78/28/207297828.db2.gz	DAEDSNCGXNJGPX-UHFFFAOYSA-N	-1	3	392.437	2.797	50	5		GFBAHM
CC(C)(C)[C@@H]1CCc2c(sc([N-]C(=O)c3n[nH]cc3[N+](=O)[O-])c2C(N)=O)C1	ZINC000006262627	570352565	/nfs/dbraw/zinc/35/25/65/570352565.db2.gz	TYVNUTQTQXSLEG-MRVPVSSYSA-N	-1	3	391.453	2.882	50	5		GFBAHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-][C@H](CN1CCCC1)c1ccccc1	ZINC000002580955	209369426	/nfs/dbraw/zinc/36/94/26/209369426.db2.gz	PYNCWUSAPJIGMN-MRXNPFEDSA-N	-1	3	375.450	2.710	50	5		GFBAHM
NC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc2c1CCCC2	ZINC000002091834	209346705	/nfs/dbraw/zinc/34/67/05/209346705.db2.gz	YIGSAVCPKJNIRE-UHFFFAOYSA-N	-1	3	390.377	2.795	50	5		GFBAHM
COC(=O)[C@@H](C)[C@@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1ccccc1	ZINC000072313085	211088223	/nfs/dbraw/zinc/08/82/23/211088223.db2.gz	MSGROXWXEUTWTR-SUMWQHHRSA-N	-1	3	392.433	2.732	50	5		GFBAHM
O=C(c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)N1NC=C[C@]1([O-])C(F)(F)F	ZINC000006829137	570626673	/nfs/dbraw/zinc/62/66/73/570626673.db2.gz	LRAJEPOEBVAHMV-HNNXBMFYSA-N	-1	3	399.281	2.849	50	5		GFBAHM
Cn1cc([N+](=O)[O-])c(C(=O)[N-]c2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)n1	ZINC000006444422	570423763	/nfs/dbraw/zinc/42/37/63/570423763.db2.gz	JAHPIBOZBLLANL-UHFFFAOYSA-N	-1	3	384.308	2.676	50	5		GFBAHM
Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1	ZINC000007982162	570354452	/nfs/dbraw/zinc/35/44/52/570354452.db2.gz	TVXYYAVZYYYNBD-ZHACJKMWSA-N	-1	3	390.417	2.537	50	5		GFBAHM
CS(=O)(=O)c1ccc2nc([N-]C(=O)c3ccc([N+](=O)[O-])s3)sc2c1	ZINC000009463415	551103484	/nfs/dbraw/zinc/10/34/84/551103484.db2.gz	SNOJDJASXQVONK-UHFFFAOYSA-N	-1	3	383.432	2.922	50	5		GFBAHM
Cc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)[N-]C3CC3)c2)cc1[N+](=O)[O-]	ZINC000024762209	570290632	/nfs/dbraw/zinc/29/06/32/570290632.db2.gz	UAZGDYSKCMTYBB-UHFFFAOYSA-N	-1	3	393.396	2.735	50	5		GFBAHM
COc1cc([N+](=O)[O-])ccc1[N-]C(=O)c1nc2nc(C)cc(C(F)F)n2n1	ZINC000004993488	570390898	/nfs/dbraw/zinc/39/08/98/570390898.db2.gz	ZAQIXEBCXSILEZ-UHFFFAOYSA-N	-1	3	378.295	2.539	50	5		GFBAHM
Cc1ccc([N+](=O)[O-])cc1[N-]C(=O)c1ccc(S(=O)(=O)N2CCCC2)o1	ZINC000024905719	221621448	/nfs/dbraw/zinc/62/14/48/221621448.db2.gz	AAFXZDSJDHLJCA-UHFFFAOYSA-N	-1	3	379.394	2.533	50	5		GFBAHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1nc(-c2ccc(Cl)cc2)no1	ZINC000005428892	570591612	/nfs/dbraw/zinc/59/16/12/570591612.db2.gz	RECBPGSVOJODRZ-UHFFFAOYSA-N	-1	3	394.796	2.777	50	5		GFBAHM
O=C(c1ccc(COc2ccccc2[N+](=O)[O-])o1)N1NC=C[C@@]1([O-])C(F)(F)F	ZINC000006927032	570708285	/nfs/dbraw/zinc/70/82/85/570708285.db2.gz	RXBMIHSASINWKR-OAHLLOKOSA-N	-1	3	399.281	2.849	50	5		GFBAHM
O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1n[n-]c2ccc([N+](=O)[O-])cc21	ZINC000036398302	570683321	/nfs/dbraw/zinc/68/33/21/570683321.db2.gz	YFTMJCQMCPUERQ-UHFFFAOYSA-N	-1	3	379.376	2.959	50	5		GFBAHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCOc1cccc(C(F)(F)F)c1	ZINC000023143577	570918747	/nfs/dbraw/zinc/91/87/47/570918747.db2.gz	KMNQOLJULGSRLT-UHFFFAOYSA-N	-1	3	390.339	2.971	50	5		GFBAHM
Cc1c([N-]C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C	ZINC000002028569	212261043	/nfs/dbraw/zinc/26/10/43/212261043.db2.gz	UNSDTUHWPHBKMO-UHFFFAOYSA-N	-1	3	397.347	2.553	50	5		GFBAHM
O=C([N-]N1C(=O)c2ccccc2N[C@H]1c1cccnc1)c1ccc([N+](=O)[O-])cc1	ZINC000001439735	212244552	/nfs/dbraw/zinc/24/45/52/212244552.db2.gz	NMSKHGOGNAJRIG-GOSISDBHSA-N	-1	3	389.371	2.901	50	5		GFBAHM
O=C([N-]N1C(=O)c2ccccc2N[C@@H]1c1ccccn1)c1ccc([N+](=O)[O-])cc1	ZINC000001439732	212245284	/nfs/dbraw/zinc/24/52/84/212245284.db2.gz	KYQKPQDQMLBKQB-SFHVURJKSA-N	-1	3	389.371	2.901	50	5		GFBAHM
CN(C)C(=O)c1ccc(Cl)c([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1	ZINC000032592154	570679151	/nfs/dbraw/zinc/67/91/51/570679151.db2.gz	QXUBZXMLBSDRJI-UHFFFAOYSA-N	-1	3	383.813	2.751	50	5		GFBAHM
O=c1nc2ccc(Br)cc2c2[n-]c(=O)c(-c3ccc(F)cc3)nn12	ZINC000071924194	222200003	/nfs/dbraw/zinc/20/00/03/222200003.db2.gz	PYJOJPILMHTTIG-UHFFFAOYSA-N	-1	3	387.168	2.912	50	5		GFBAHM
O=C(c1cccc([O-])c1)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@]1(O)C(F)(F)F	ZINC000005671328	570796203	/nfs/dbraw/zinc/79/62/03/570796203.db2.gz	LKHIEQVCUIMQSA-MRXNPFEDSA-N	-1	3	395.293	2.802	50	5		GFBAHM
COc1ccc2[nH]c(=NC(=S)[N-]C(=O)c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000004515264	570827847	/nfs/dbraw/zinc/82/78/47/570827847.db2.gz	BCBQLILPAFWDQY-UHFFFAOYSA-N	-1	3	388.430	2.762	50	5		GFBAHM
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]Cc1ccc(-n2cccn2)cc1	ZINC000045812116	570996845	/nfs/dbraw/zinc/99/68/45/570996845.db2.gz	OBXOFIFFDMCIQN-UHFFFAOYSA-N	-1	3	392.824	2.912	50	5		GFBAHM
Cc1c(-c2ccnc3cc(C(=O)[N-]c4ccccc4[N+](=O)[O-])nn32)cnn1C	ZINC000006921775	204225239	/nfs/dbraw/zinc/22/52/39/204225239.db2.gz	WPOADNUHTJOOFK-UHFFFAOYSA-N	-1	3	377.364	2.599	50	5		GFBAHM
COC(=O)[C@H](C)[C@@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1ccccc1	ZINC000072313083	205323376	/nfs/dbraw/zinc/32/33/76/205323376.db2.gz	MSGROXWXEUTWTR-CXAGYDPISA-N	-1	3	392.433	2.732	50	5		GFBAHM
COCCOc1ccc(S(=O)(=O)[N-]c2c(C)c([N+](=O)[O-])ccc2F)cc1	ZINC000225708088	206069531	/nfs/dbraw/zinc/06/95/31/206069531.db2.gz	NTMNPIYTMPOYLY-UHFFFAOYSA-N	-1	3	384.385	2.868	50	5		GFBAHM
Cc1cc(NC(=O)c2n[n-]c([N+](=O)[O-])c2Br)n(-c2ccccc2)n1	ZINC000020353082	551115768	/nfs/dbraw/zinc/11/57/68/551115768.db2.gz	KTJSFVJSZDGOLU-UHFFFAOYSA-N	-1	3	391.185	2.827	50	5		GFBAHM
Cc1cc(NC(=O)c2[n-]nc([N+](=O)[O-])c2Br)n(-c2ccccc2)n1	ZINC000020353082	551115770	/nfs/dbraw/zinc/11/57/70/551115770.db2.gz	KTJSFVJSZDGOLU-UHFFFAOYSA-N	-1	3	391.185	2.827	50	5		GFBAHM
O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1n[n-]c2ccc([N+](=O)[O-])cc21	ZINC000036398364	205016397	/nfs/dbraw/zinc/01/63/97/205016397.db2.gz	ZTGCTSCMHZWFIH-UHFFFAOYSA-N	-1	3	379.376	2.959	50	5		GFBAHM
Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cc(Cl)ccc1[O-]	ZINC000000797419	570331741	/nfs/dbraw/zinc/33/17/41/570331741.db2.gz	GVQZMFQVGXLVFT-UHFFFAOYSA-N	-1	3	389.593	2.860	50	5		GFBAHM
CC[C@@H](C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1	ZINC000026843811	570439424	/nfs/dbraw/zinc/43/94/24/570439424.db2.gz	DXLMGDYNMSMSAX-KRWDZBQOSA-N	-1	3	389.477	2.710	50	5		GFBAHM
Cn1nc([N-]C(=O)c2ccc([N+](=O)[O-])o2)c2c1NC(=O)C[C@@H]2c1cccs1	ZINC000036705610	204325343	/nfs/dbraw/zinc/32/53/43/204325343.db2.gz	WSJKCHLPCVKBGU-MRVPVSSYSA-N	-1	3	387.377	2.709	50	5		GFBAHM
CC(=O)Oc1cc([O-])c(C(=O)CCc2ccc([N+](=O)[O-])cc2)c(OC(C)=O)c1	ZINC000003122417	570680345	/nfs/dbraw/zinc/68/03/45/570680345.db2.gz	ZSKFDHUDQDCAHB-UHFFFAOYSA-N	-1	3	387.344	2.967	50	5		GFBAHM
CNc1c2ccccc2oc(=O)c1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000007363367	204239743	/nfs/dbraw/zinc/23/97/43/204239743.db2.gz	DJQQHENTEOHCCM-UHFFFAOYSA-N	-1	3	375.362	2.544	50	5		GFBAHM
CCOC(=O)c1sc([N-]C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1C	ZINC000006599641	570489665	/nfs/dbraw/zinc/48/96/65/570489665.db2.gz	ITYGLLAMXZBAJT-UHFFFAOYSA-N	-1	3	380.338	2.697	50	5		GFBAHM
Cc1nn(-c2ccccc2)c(C)c1C[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000006526611	204182641	/nfs/dbraw/zinc/18/26/41/204182641.db2.gz	JESBNCXSBZDBRU-UHFFFAOYSA-N	-1	3	386.433	2.876	50	5		GFBAHM
[O-][n+]1cc(-c2nc3cc4nc5ccccc5[n-]c4cc3n2)[n+]([O-])c2ccccc21	ZINC000169713088	570784823	/nfs/dbraw/zinc/78/48/23/570784823.db2.gz	SOMGZOGZBYWRNV-UHFFFAOYSA-N	-1	3	380.367	2.746	50	5		GFBAHM
C[C@H]([N-]S(=O)(=O)[C@H]1CON(C)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	ZINC000034738623	570795641	/nfs/dbraw/zinc/79/56/41/570795641.db2.gz	WHXRHPICPNOLJT-DOPJRALCSA-N	-1	3	391.449	2.562	50	5		GFBAHM
Cc1nc(CC[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)cs1	ZINC000095431250	208180867	/nfs/dbraw/zinc/18/08/67/208180867.db2.gz	QUAGZYIPGUHFFA-UHFFFAOYSA-N	-1	3	395.384	2.900	50	5		GFBAHM
COc1ccc(OC)c([N-]c2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)c1	ZINC000017206320	207087981	/nfs/dbraw/zinc/08/79/81/207087981.db2.gz	LBNUHXKDYFCYHG-UHFFFAOYSA-N	-1	3	396.407	2.762	50	5		GFBAHM
COc1ccc(OC)c(-c2csc([N-]C(=O)c3nn(C)cc3[N+](=O)[O-])n2)c1	ZINC000000653110	206312689	/nfs/dbraw/zinc/31/26/89/206312689.db2.gz	ULXQGPLFLVGZML-UHFFFAOYSA-N	-1	3	389.393	2.721	50	5		GFBAHM
COc1cc([N-]C(=O)c2nc3nc(C)cc(C(F)F)n3n2)cc([N+](=O)[O-])c1	ZINC000001068960	206348613	/nfs/dbraw/zinc/34/86/13/206348613.db2.gz	PCVRIKFKYMZQCY-UHFFFAOYSA-N	-1	3	378.295	2.539	50	5		GFBAHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]C1(c2cccc(F)c2)CCOCC1	ZINC000072302004	570506288	/nfs/dbraw/zinc/50/62/88/570506288.db2.gz	MJUZQBZDXWDMQO-UHFFFAOYSA-N	-1	3	380.397	2.718	50	5		GFBAHM
CNc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(OCC(F)(F)C(F)F)n1	ZINC000004433458	570769541	/nfs/dbraw/zinc/76/95/41/570769541.db2.gz	DTNNKOVJEHZGHO-UHFFFAOYSA-N	-1	3	376.270	2.844	50	5		GFBAHM
COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c([O-])c1	ZINC000018042377	207092623	/nfs/dbraw/zinc/09/26/23/207092623.db2.gz	FPUUQQZKGCOCSO-UHFFFAOYSA-N	-1	3	391.811	2.925	50	5		GFBAHM
C[C@H]([N-]S(=O)(=O)[C@@H]1CON(C)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000034738864	570795791	/nfs/dbraw/zinc/79/57/91/570795791.db2.gz	BZQYJKHBJVGRLA-MORSLUCNSA-N	-1	3	391.449	2.562	50	5		GFBAHM
Cc1cccn2c(=O)c3cc(C(=O)[N-]c4ncc([N+](=O)[O-])s4)sc3nc12	ZINC000096347305	209014034	/nfs/dbraw/zinc/01/40/34/209014034.db2.gz	IQPPOWGIRFNNBX-UHFFFAOYSA-N	-1	3	387.402	2.835	50	5		GFBAHM
CC(C)OC(=O)C[C@H]([N-]S(=O)(=O)c1ccccc1)c1ccccc1[N+](=O)[O-]	ZINC000031071092	207380122	/nfs/dbraw/zinc/38/01/22/207380122.db2.gz	NWSOWOIRVFAOPS-INIZCTEOSA-N	-1	3	392.433	2.956	50	5		GFBAHM
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]C[C@H](CCO)c1ccccc1	ZINC000079111844	208073605	/nfs/dbraw/zinc/07/36/05/208073605.db2.gz	CVFNFDWSTXGBIH-ZDUSSCGKSA-N	-1	3	384.841	2.693	50	5		GFBAHM
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1[N-]C(=O)c1ccc([N+](=O)[O-])o1	ZINC000006866461	570655710	/nfs/dbraw/zinc/65/57/10/570655710.db2.gz	GQGPHCDAAKSLEP-UHFFFAOYSA-N	-1	3	393.421	2.923	50	5		GFBAHM
C[C@H]([N-]S(=O)(=O)[C@H]1CON(C)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000034738869	570795613	/nfs/dbraw/zinc/79/56/13/570795613.db2.gz	BZQYJKHBJVGRLA-DOPJRALCSA-N	-1	3	391.449	2.562	50	5		GFBAHM
C[C@H]([N-]S(=O)(=O)[C@@H]1CON(C)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	ZINC000034738621	570795651	/nfs/dbraw/zinc/79/56/51/570795651.db2.gz	WHXRHPICPNOLJT-MORSLUCNSA-N	-1	3	391.449	2.562	50	5		GFBAHM
O=C([N-]N1C(=O)c2ccccc2N[C@H]1c1ccccn1)c1ccc([N+](=O)[O-])cc1	ZINC000001439733	206382078	/nfs/dbraw/zinc/38/20/78/206382078.db2.gz	KYQKPQDQMLBKQB-GOSISDBHSA-N	-1	3	389.371	2.901	50	5		GFBAHM
COC(=O)c1c(C)c(C(N)=O)sc1[N-]C(=O)c1cc([N+](=O)[O-])ccc1Cl	ZINC000002102321	206399449	/nfs/dbraw/zinc/39/94/49/206399449.db2.gz	GIJSNQXLQYHBRI-UHFFFAOYSA-N	-1	3	397.796	2.756	50	5		GFBAHM
CCOC(=O)N1CCc2nc([N-]C(=O)c3ccc([N+](=O)[O-])s3)sc2C1	ZINC000010693937	551105789	/nfs/dbraw/zinc/10/57/89/551105789.db2.gz	KEYIHVFZOLUKKH-UHFFFAOYSA-N	-1	3	382.423	2.880	50	5		GFBAHM
CCOC(=O)c1c2c(sc1[N-]C(=O)c1c([N+](=O)[O-])cnn1C)CCCC2	ZINC000000754170	570313321	/nfs/dbraw/zinc/31/33/21/570313321.db2.gz	TXJFEOSDFFKDSI-UHFFFAOYSA-N	-1	3	378.410	2.698	50	5		GFBAHM
CCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)COc2ccc([N+](=O)[O-])cc2)N1	ZINC000005063206	570409018	/nfs/dbraw/zinc/40/90/18/570409018.db2.gz	XMVKAOBDRKZGMZ-CQSZACIVSA-N	-1	3	375.303	2.613	50	5		GFBAHM
COc1ccc(OC)c([N-]c2nc(N)c([N+](=O)[O-])c(N3CCC(C)CC3)n2)c1	ZINC000005148270	570427740	/nfs/dbraw/zinc/42/77/40/570427740.db2.gz	KXMFEIWCYPVQEZ-UHFFFAOYSA-N	-1	3	388.428	2.964	50	5		GFBAHM
Cn1ccc([N-]c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])n1	ZINC000006649737	570516530	/nfs/dbraw/zinc/51/65/30/570516530.db2.gz	CDLVQGBQXCDFGW-UHFFFAOYSA-N	-1	3	379.442	2.637	50	5		GFBAHM
CCn1cnc2sc(C(=O)[N-]c3cc([N+](=O)[O-])ccc3OC)c(C)c2c1=O	ZINC000002921645	209398867	/nfs/dbraw/zinc/39/88/67/209398867.db2.gz	JOLXEEBCVSSMFL-UHFFFAOYSA-N	-1	3	388.405	2.955	50	5		GFBAHM
Cc1[nH]c(=S)[n-]c(=O)c1CCC(=O)N(C)Cc1cc([N+](=O)[O-])ccc1Cl	ZINC000010904128	570361306	/nfs/dbraw/zinc/36/13/06/570361306.db2.gz	BZLBNYXMXKWUSD-UHFFFAOYSA-N	-1	3	396.856	2.894	50	5		GFBAHM
CCOc1ccc([N-]C(=S)NC(=O)c2c(Cl)cnn2CC)c([N+](=O)[O-])c1	ZINC000005585577	570661051	/nfs/dbraw/zinc/66/10/51/570661051.db2.gz	KXXNIZRBKQOOIN-UHFFFAOYSA-N	-1	3	397.844	2.990	50	5		GFBAHM
CCSc1nnc([N-]C(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)s1	ZINC000002781213	209383237	/nfs/dbraw/zinc/38/32/37/209383237.db2.gz	OOPZVIOWIRZBJL-UHFFFAOYSA-N	-1	3	380.411	2.648	50	5		GFBAHM
CCc1c(C)sc([N-]C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C(N)=O	ZINC000002091842	209346103	/nfs/dbraw/zinc/34/61/03/209346103.db2.gz	NUJUEZKHVOLXEG-UHFFFAOYSA-N	-1	3	378.366	2.787	50	5		GFBAHM
CC[C@H](C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1	ZINC000026843818	570439366	/nfs/dbraw/zinc/43/93/66/570439366.db2.gz	DXLMGDYNMSMSAX-QGZVFWFLSA-N	-1	3	389.477	2.710	50	5		GFBAHM
CCOc1ccc(NC(=O)C[C@@H](NCc2ccccc2)C(=O)[O-])c([N+](=O)[O-])c1	ZINC000010434205	209340561	/nfs/dbraw/zinc/34/05/61/209340561.db2.gz	FNHPAYNANLXJEN-MRXNPFEDSA-N	-1	3	387.392	2.565	50	5		GFBAHM
Cn1nc([N-]C(=O)c2ccc([N+](=O)[O-])o2)c2c1NC(=O)C[C@H]2c1cccs1	ZINC000036705608	570793023	/nfs/dbraw/zinc/79/30/23/570793023.db2.gz	WSJKCHLPCVKBGU-QMMMGPOBSA-N	-1	3	387.377	2.709	50	5		GFBAHM
Nc1cc([O-])c([N+](=O)[O-])cc1C(=O)NCC1CCN(Cc2cccs2)CC1	ZINC000170597833	570856070	/nfs/dbraw/zinc/85/60/70/570856070.db2.gz	KNTOZTKUYCSREI-UHFFFAOYSA-N	-1	3	390.465	2.586	50	5		GFBAHM
Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-]	ZINC000004140211	570961250	/nfs/dbraw/zinc/96/12/50/570961250.db2.gz	MLPTXRWNBMJPJH-UHFFFAOYSA-N	-1	3	377.422	2.541	50	5		GFBAHM
COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccco2)[n-]1	ZINC000014152350	221300679	/nfs/dbraw/zinc/30/06/79/221300679.db2.gz	JDKYTIZGIYHKLH-UHFFFAOYSA-N	-1	3	375.366	2.712	50	5		GFBAHM
COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(-c2ccco2)n[n-]1	ZINC000014152350	221300682	/nfs/dbraw/zinc/30/06/82/221300682.db2.gz	JDKYTIZGIYHKLH-UHFFFAOYSA-N	-1	3	375.366	2.712	50	5		GFBAHM
COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1n[n-]c(-c2ccco2)n1	ZINC000014152350	221300687	/nfs/dbraw/zinc/30/06/87/221300687.db2.gz	JDKYTIZGIYHKLH-UHFFFAOYSA-N	-1	3	375.366	2.712	50	5		GFBAHM
Cc1[nH]nc(SCC(=O)Nc2cc(Br)ccc2[O-])c1[N+](=O)[O-]	ZINC000004872887	551095022	/nfs/dbraw/zinc/09/50/22/551095022.db2.gz	XUXODCFYPHRYDE-UHFFFAOYSA-N	-1	3	387.215	2.825	50	5		GFBAHM
COC(=O)c1cc(C(=O)[N-]c2ccc(OC)cc2[N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000008768529	221056594	/nfs/dbraw/zinc/05/65/94/221056594.db2.gz	KXIGXZOCZHMPCX-UHFFFAOYSA-N	-1	3	375.293	2.551	50	5		GFBAHM
COc1ccc(NC(=O)CSc2nnc(-c3ccco3)[n-]2)c([N+](=O)[O-])c1	ZINC000014152348	221301709	/nfs/dbraw/zinc/30/17/09/221301709.db2.gz	YUPWNOFXSMEIDW-UHFFFAOYSA-N	-1	3	375.366	2.712	50	5		GFBAHM
COc1ccc(NC(=O)CSc2nc(-c3ccco3)n[n-]2)c([N+](=O)[O-])c1	ZINC000014152348	221301710	/nfs/dbraw/zinc/30/17/10/221301710.db2.gz	YUPWNOFXSMEIDW-UHFFFAOYSA-N	-1	3	375.366	2.712	50	5		GFBAHM
COc1ccc(NC(=O)CSc2n[n-]c(-c3ccco3)n2)c([N+](=O)[O-])c1	ZINC000014152348	221301714	/nfs/dbraw/zinc/30/17/14/221301714.db2.gz	YUPWNOFXSMEIDW-UHFFFAOYSA-N	-1	3	375.366	2.712	50	5		GFBAHM
O=C(c1ccc(COc2ccccc2[N+](=O)[O-])o1)N1NC=C[C@]1([O-])C(F)(F)F	ZINC000006927033	570708386	/nfs/dbraw/zinc/70/83/86/570708386.db2.gz	RXBMIHSASINWKR-HNNXBMFYSA-N	-1	3	399.281	2.849	50	5		GFBAHM
CCN(CC)S(=O)(=O)c1csc(C(=O)[N-]c2ccccc2[N+](=O)[O-])c1	ZINC000004524498	570841220	/nfs/dbraw/zinc/84/12/20/570841220.db2.gz	OUEQEBKNSRPTHX-UHFFFAOYSA-N	-1	3	383.451	2.939	50	5		GFBAHM
O=C(COc1ccc([N+](=O)[O-])cc1)N1CCC(C(=O)Nc2ccccc2[O-])CC1	ZINC000010292889	221100607	/nfs/dbraw/zinc/10/06/07/221100607.db2.gz	AXUNPWFAHOGADN-UHFFFAOYSA-N	-1	3	399.403	2.557	50	5		GFBAHM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]CCN2CCCCC2)c(Cl)cc1Cl	ZINC000225392865	553059142	/nfs/dbraw/zinc/05/91/42/553059142.db2.gz	CQSGDGRERFIWGA-UHFFFAOYSA-N	-1	3	382.269	2.666	50	5		GFBAHM
CCCS(=O)(=O)c1ncc(Cl)c(C(=O)[N-]c2ccc(C)c([N+](=O)[O-])c2)n1	ZINC000008915211	221063220	/nfs/dbraw/zinc/06/32/20/221063220.db2.gz	INEONGTXFKNLRN-UHFFFAOYSA-N	-1	3	398.828	2.783	50	5		GFBAHM
CCOC(=O)c1ccc(NC(=O)c2n[n-]c([N+](=O)[O-])c2Br)cc1	ZINC000006783927	570590121	/nfs/dbraw/zinc/59/01/21/570590121.db2.gz	LSLHPZWOOUBBTI-UHFFFAOYSA-N	-1	3	383.158	2.509	50	5		GFBAHM
CCOC(=O)c1ccc(NC(=O)c2[n-]nc([N+](=O)[O-])c2Br)cc1	ZINC000006783927	570590123	/nfs/dbraw/zinc/59/01/23/570590123.db2.gz	LSLHPZWOOUBBTI-UHFFFAOYSA-N	-1	3	383.158	2.509	50	5		GFBAHM