smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)c1nn(-c2cccc(Cl)c2)c2c(O)n(-c3ccccc3[N+](=O)[O-])c([O-])c12	ZINC000100942611	560763551	/nfs/dbraw/zinc/76/35/51/560763551.db2.gz	FQULRKZWCCGDQF-NVXWUHKLSA-N	-1	3	412.789	2.571	50	5		HFBAHM
CC(=O)c1nn(-c2cccc(Cl)c2)c2c([O-])n(-c3ccccc3[N+](=O)[O-])c(O)c12	ZINC000100942611	560763553	/nfs/dbraw/zinc/76/35/53/560763553.db2.gz	FQULRKZWCCGDQF-NVXWUHKLSA-N	-1	3	412.789	2.571	50	5		HFBAHM
O=C(Cc1ccccc1)[N-]N1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C1=O	ZINC000003067055	568852609	/nfs/dbraw/zinc/85/26/09/568852609.db2.gz	LDRFNHOKLHLPDO-UHFFFAOYSA-N	-1	3	420.337	2.526	50	5		HFBAHM
O=C([N-]c1nnc(CS(=O)(=O)c2ccccc2)s1)c1ccc([N+](=O)[O-])cc1	ZINC000009426444	527535130	/nfs/dbraw/zinc/53/51/30/527535130.db2.gz	NQHSRPUQBFTSNY-UHFFFAOYSA-N	-1	3	404.429	2.673	50	5		HFBAHM
Cc1c(C(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cccc1[N+](=O)[O-]	ZINC000011450822	559076763	/nfs/dbraw/zinc/07/67/63/559076763.db2.gz	KWAQUWQSSKYAOF-UHFFFAOYSA-N	-1	3	409.489	2.548	50	5		HFBAHM
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NOC2=C1[O-]	ZINC000101314626	560791650	/nfs/dbraw/zinc/79/16/50/560791650.db2.gz	GNNCAMFHTUDLJS-ZBFHGGJFSA-N	-1	3	401.762	2.549	50	5		HFBAHM
Cc1nn(Cc2ccc(C(=O)N3NC(C)=C[C@@]3([O-])C(F)(F)F)o2)c(C)c1[N+](=O)[O-]	ZINC000000653656	568457656	/nfs/dbraw/zinc/45/76/56/568457656.db2.gz	FUHDQGAGIQCGHN-OAHLLOKOSA-N	-1	3	415.328	2.522	50	5		HFBAHM
O=C([N-]N1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O)c1ccncc1	ZINC000001234076	568877386	/nfs/dbraw/zinc/87/73/86/568877386.db2.gz	SIGVZVWQPHKONO-UHFFFAOYSA-N	-1	3	404.338	2.723	50	5		HFBAHM
COc1cc(NC(=O)c2n[n-]c([N+](=O)[O-])c2Br)ccc1OC(F)F	ZINC000006412863	569046842	/nfs/dbraw/zinc/04/68/42/569046842.db2.gz	CKWMPHRRGMVPOB-UHFFFAOYSA-N	-1	3	407.127	2.943	50	5		HFBAHM
COc1cc(NC(=O)c2[n-]nc([N+](=O)[O-])c2Br)ccc1OC(F)F	ZINC000006412863	569046843	/nfs/dbraw/zinc/04/68/43/569046843.db2.gz	CKWMPHRRGMVPOB-UHFFFAOYSA-N	-1	3	407.127	2.943	50	5		HFBAHM
CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2n[n-]c3ccc([N+](=O)[O-])cc32)c1	ZINC000040074785	571154688	/nfs/dbraw/zinc/15/46/88/571154688.db2.gz	VVYLDRRLYGHMPK-UHFFFAOYSA-N	-1	3	417.447	2.754	50	5		HFBAHM
O=C(CSc1nnc([N-]C(=O)c2ccccc2[N+](=O)[O-])s1)Nc1nccs1	ZINC000009369115	571252502	/nfs/dbraw/zinc/25/25/02/571252502.db2.gz	FVFPMNKBYFZANV-UHFFFAOYSA-N	-1	3	422.473	2.886	50	5		HFBAHM
Cc1cc(C)nc([N-]C=C([N+](=O)[O-])S(=O)(=O)c2ccc(OC(F)(F)F)cc2)n1	ZINC000002561560	557356543	/nfs/dbraw/zinc/35/65/43/557356543.db2.gz	IDWCMTZTIUMHPE-MDWZMJQESA-N	-1	3	418.353	2.953	50	5		HFBAHM
O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)Nc1ccc([N+](=O)[O-])cc1	ZINC000010612714	558788557	/nfs/dbraw/zinc/78/85/57/558788557.db2.gz	VMGLZKMQEVZUIB-UHFFFAOYSA-N	-1	3	422.426	2.748	50	5		HFBAHM
COc1cccc([C@H]([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c2nccn2C)c1	ZINC000017522317	560718068	/nfs/dbraw/zinc/71/80/68/560718068.db2.gz	HLWRKKKGRLJUIO-SFHVURJKSA-N	-1	3	416.459	2.713	50	5		HFBAHM
O=C1[C@@H]2C(c3ccc([N+](=O)[O-])cc3)=NOC2=C([O-])N1c1cccc(C(F)(F)F)c1	ZINC000103622061	560843521	/nfs/dbraw/zinc/84/35/21/560843521.db2.gz	GXOVXWRMIRKGNK-UKRRQHHQSA-N	-1	3	405.288	2.906	50	5		HFBAHM
O=C([N-]N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O)c1ccc([N+](=O)[O-])cc1	ZINC000003015062	568838072	/nfs/dbraw/zinc/83/80/72/568838072.db2.gz	LMYNOEFSRUVTFO-UHFFFAOYSA-N	-1	3	406.310	2.597	50	5		HFBAHM
NS(=O)(=O)c1ccc2nc([N-]C(=O)c3cc(Cl)ccc3[N+](=O)[O-])sc2c1	ZINC000017170485	569276195	/nfs/dbraw/zinc/27/61/95/569276195.db2.gz	UXDMCTDZOJVLLM-UHFFFAOYSA-N	-1	3	412.836	2.758	50	5		HFBAHM
Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)N2NC(C)=C[C@@]2([O-])C(F)(F)F)cc1	ZINC000000653620	568457699	/nfs/dbraw/zinc/45/76/99/568457699.db2.gz	YVRMBCJHNUFVKG-MRXNPFEDSA-N	-1	3	411.340	2.621	50	5		HFBAHM
Cc1ccc([N-]S(=O)(=O)c2ccc(NCCc3nnc[nH]3)c([N+](=O)[O-])c2)c(C)c1	ZINC000084133523	568939317	/nfs/dbraw/zinc/93/93/17/568939317.db2.gz	YXKURQHXJFCVTE-UHFFFAOYSA-N	-1	3	416.463	2.785	50	5		HFBAHM
Cc1ccc([N-]S(=O)(=O)c2ccc(NCCc3nc[nH]n3)c([N+](=O)[O-])c2)c(C)c1	ZINC000084133523	568939318	/nfs/dbraw/zinc/93/93/18/568939318.db2.gz	YXKURQHXJFCVTE-UHFFFAOYSA-N	-1	3	416.463	2.785	50	5		HFBAHM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]Cc2ccccc2Cn2cccn2)ccc1Cl	ZINC000010958955	558605982	/nfs/dbraw/zinc/60/59/82/558605982.db2.gz	GMHFJKABKPDIPZ-UHFFFAOYSA-N	-1	3	406.851	2.972	50	5		HFBAHM
COC(=O)c1cc(Cl)c([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC	ZINC000012805381	569403605	/nfs/dbraw/zinc/40/36/05/569403605.db2.gz	BIJBRXIQAJHJLZ-UHFFFAOYSA-N	-1	3	400.796	2.844	50	5		HFBAHM
CCN(CC)S(=O)(=O)c1ccc(OC)c([N-]C(=O)c2ccc([N+](=O)[O-])s2)c1	ZINC000009490992	571262743	/nfs/dbraw/zinc/26/27/43/571262743.db2.gz	HZMOELQGYASCSI-UHFFFAOYSA-N	-1	3	413.477	2.948	50	5		HFBAHM
Cc1ccc(-n2ncc3c2ncn([N-]C(=O)c2ccc(C)c([N+](=O)[O-])c2)c3=O)cc1C	ZINC000010252070	571298321	/nfs/dbraw/zinc/29/83/21/571298321.db2.gz	GMJUHRDXTWHRHB-UHFFFAOYSA-N	-1	3	418.413	2.800	50	5		HFBAHM
Cc1ccc(C(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc1[N+](=O)[O-]	ZINC000011449921	559076537	/nfs/dbraw/zinc/07/65/37/559076537.db2.gz	NDNJEQLRYMVWTK-UHFFFAOYSA-N	-1	3	409.489	2.548	50	5		HFBAHM
O=C(Nc1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1)c1cccc([N+](=O)[O-])c1	ZINC000024335298	560541999	/nfs/dbraw/zinc/54/19/99/560541999.db2.gz	VSNSSCGZUQKSKX-UHFFFAOYSA-N	-1	3	403.338	2.688	50	5		HFBAHM
O=C1C[C@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1	ZINC000005578168	560624961	/nfs/dbraw/zinc/62/49/61/560624961.db2.gz	IKZBGIQAPPMHCZ-UWWQBHOKSA-N	-1	3	408.332	2.948	50	5		HFBAHM
CCOC(=O)C[C@@H]([N-]S(=O)(=O)c1cc(C)ccc1OC)c1cccc([N+](=O)[O-])c1	ZINC000008868264	571129607	/nfs/dbraw/zinc/12/96/07/571129607.db2.gz	UJPVNRHJLHKUOT-MRXNPFEDSA-N	-1	3	422.459	2.885	50	5		HFBAHM
O=[N+]([O-])c1ccc(NCCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c(Cl)c1	ZINC000009720930	571281823	/nfs/dbraw/zinc/28/18/23/571281823.db2.gz	OCZIOASKALNPTP-UHFFFAOYSA-N	-1	3	414.827	2.937	50	5		HFBAHM
CSc1nnc2c(n1)O[C@]1([N-]c3ccccc3-2)C(=O)Nc2ccc([N+](=O)[O-])cc21	ZINC000015015585	560779614	/nfs/dbraw/zinc/77/96/14/560779614.db2.gz	LYAKRFNUDJMQAC-SFHVURJKSA-N	-1	3	408.399	2.778	50	5		HFBAHM
COc1cc(-n2c([O-])c3onc(-c4ccccc4Cl)c3c2O)c(C)cc1[N+](=O)[O-]	ZINC000101195541	560789201	/nfs/dbraw/zinc/78/92/01/560789201.db2.gz	KJLCGKAQKQPAJY-WBVHZDCISA-N	-1	3	415.789	2.858	50	5		HFBAHM
COc1cccc([C@@H]([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c2nccn2C)c1	ZINC000017522316	560718057	/nfs/dbraw/zinc/71/80/57/560718057.db2.gz	HLWRKKKGRLJUIO-GOSISDBHSA-N	-1	3	416.459	2.713	50	5		HFBAHM
O=C1[C@H]2C(c3ccc([N+](=O)[O-])cc3)=NOC2=C([O-])N1c1cccc(C(F)(F)F)c1	ZINC000103622050	560843449	/nfs/dbraw/zinc/84/34/49/560843449.db2.gz	GXOVXWRMIRKGNK-ZFWWWQNUSA-N	-1	3	405.288	2.906	50	5		HFBAHM
Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)N2NC(C)=C[C@]2([O-])C(F)(F)F)cc1	ZINC000000653617	568457918	/nfs/dbraw/zinc/45/79/18/568457918.db2.gz	YVRMBCJHNUFVKG-INIZCTEOSA-N	-1	3	411.340	2.621	50	5		HFBAHM
COC(=O)c1cn([N-]C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)c2ccccc12	ZINC000003630753	568921168	/nfs/dbraw/zinc/92/11/68/568921168.db2.gz	KGKUCYPEDDQYGA-UHFFFAOYSA-N	-1	3	401.762	2.734	50	5		HFBAHM
Cc1nn(Cc2ccccc2C(=O)N2NC=C[C@]2([O-])C(F)(F)F)c(C)c1[N+](=O)[O-]	ZINC000006921032	569182508	/nfs/dbraw/zinc/18/25/08/569182508.db2.gz	TZNRFJBDEPPAOG-INIZCTEOSA-N	-1	3	411.340	2.539	50	5		HFBAHM
O=C(CSc1nnc([N-]C(=O)c2cccc([N+](=O)[O-])c2)s1)Nc1nccs1	ZINC000009366092	571252009	/nfs/dbraw/zinc/25/20/09/571252009.db2.gz	CBZQVEYILUKCKD-UHFFFAOYSA-N	-1	3	422.473	2.886	50	5		HFBAHM
Cc1nn(C)c(C)c1[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C)C(F)(F)F	ZINC000095408815	568606518	/nfs/dbraw/zinc/60/65/18/568606518.db2.gz	RAKCUBOVBDCEGH-CQSZACIVSA-N	-1	3	406.386	2.835	50	5		HFBAHM
O=C(Cc1ccccc1)[N-]N1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C1=O	ZINC000095470748	568626215	/nfs/dbraw/zinc/62/62/15/568626215.db2.gz	INYLHHADYVAERL-UHFFFAOYSA-N	-1	3	420.337	2.526	50	5		HFBAHM
CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2n[n-]c3ccc([N+](=O)[O-])cc32)c1	ZINC000036396997	569170082	/nfs/dbraw/zinc/17/00/82/569170082.db2.gz	DUZXMHPNTQSLSO-UHFFFAOYSA-N	-1	3	417.447	2.800	50	5		HFBAHM
COc1cc(-n2c([O-])c3onc(-c4ccccc4Cl)c3c2O)c(C)cc1[N+](=O)[O-]	ZINC000103540294	560843070	/nfs/dbraw/zinc/84/30/70/560843070.db2.gz	KJLCGKAQKQPAJY-NVXWUHKLSA-N	-1	3	415.789	2.858	50	5		HFBAHM
Cc1nnc([N-]C(=O)c2ccc3c(c2)C(=O)N(c2cccc([N+](=O)[O-])c2)C3=O)s1	ZINC000012857815	569404106	/nfs/dbraw/zinc/40/41/06/569404106.db2.gz	XXFMRTSKKHZZAL-UHFFFAOYSA-N	-1	3	409.383	2.808	50	5		HFBAHM
CC(=O)c1nn(-c2cccc(Cl)c2)c2c(O)n(-c3ccccc3[N+](=O)[O-])c([O-])c12	ZINC000100942619	560763519	/nfs/dbraw/zinc/76/35/19/560763519.db2.gz	FQULRKZWCCGDQF-RDJZCZTQSA-N	-1	3	412.789	2.571	50	5		HFBAHM
CC(=O)c1nn(-c2cccc(Cl)c2)c2c([O-])n(-c3ccccc3[N+](=O)[O-])c(O)c12	ZINC000100942619	560763520	/nfs/dbraw/zinc/76/35/20/560763520.db2.gz	FQULRKZWCCGDQF-RDJZCZTQSA-N	-1	3	412.789	2.571	50	5		HFBAHM
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(c3ccc(Cl)cc3)=NOC2=C1[O-]	ZINC000102562232	560816405	/nfs/dbraw/zinc/81/64/05/560816405.db2.gz	GNNCAMFHTUDLJS-GOEBONIOSA-N	-1	3	401.762	2.549	50	5		HFBAHM
C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCC(C(=O)Nc2ccccc2[O-])CC1	ZINC000012749939	568937804	/nfs/dbraw/zinc/93/78/04/568937804.db2.gz	HNGAYTLLHNORPC-AWEZNQCLSA-N	-1	3	412.446	2.978	50	5		HFBAHM
CCOC(=O)N1CCc2c(sc([N-]C(=O)c3ccc([N+](=O)[O-])s3)c2C(N)=O)C1	ZINC000009638901	571275418	/nfs/dbraw/zinc/27/54/18/571275418.db2.gz	MEPWPUGEJRKDAS-UHFFFAOYSA-N	-1	3	424.460	2.584	50	5		HFBAHM
CS(=O)(=O)[N-]c1cc(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)ccc1F	ZINC000032001965	525214797	/nfs/dbraw/zinc/21/47/97/525214797.db2.gz	LVKZJDKLINPKOE-UHFFFAOYSA-N	-1	3	408.411	2.932	50	5		HFBAHM
O=C(C[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)OCc1ccc([N+](=O)[O-])cc1	ZINC000016401649	558790156	/nfs/dbraw/zinc/79/01/56/558790156.db2.gz	GGXHAMBRZBRLSG-UHFFFAOYSA-N	-1	3	419.242	2.923	50	5		HFBAHM
Cc1csc(C[N-]S(=O)(=O)c2cc([N+](=O)[O-])c(Br)cc2C)n1	ZINC000170603705	569244050	/nfs/dbraw/zinc/24/40/50/569244050.db2.gz	IVYZMGVDYUDWHX-UHFFFAOYSA-N	-1	3	406.283	2.909	50	5		HFBAHM
COc1cc(-c2nnc([N-]C(=O)c3cccc([N+](=O)[O-])c3)o2)cc(OC)c1OC	ZINC000015391370	568885180	/nfs/dbraw/zinc/88/51/80/568885180.db2.gz	MJTUAKALBFRDIA-UHFFFAOYSA-N	-1	3	400.347	2.923	50	5		HFBAHM
CCOC(=O)c1c([N-]C(=O)COC(=O)c2ccccc2[N+](=O)[O-])oc(C)c1C(C)=O	ZINC000009506783	571263683	/nfs/dbraw/zinc/26/36/83/571263683.db2.gz	OAGNVTGGPGWQAN-UHFFFAOYSA-N	-1	3	418.358	2.671	50	5		HFBAHM
O=[N+]([O-])c1ccccc1S(=O)(=O)NCCc1ccc([O-])c(Br)c1	ZINC000044124191	527405334	/nfs/dbraw/zinc/40/53/34/527405334.db2.gz	YXVGRUAHETYAGG-UHFFFAOYSA-N	-1	3	401.238	2.584	50	5		HFBAHM
CCCn1c(=O)[n-]c(=O)c2c(C(=O)Nc3cccc([N+](=O)[O-])c3)cc(C(C)C)nc21	ZINC000036390909	569166655	/nfs/dbraw/zinc/16/66/55/569166655.db2.gz	APINPTIEDRZACX-UHFFFAOYSA-N	-1	3	411.418	2.779	50	5		HFBAHM
O=C([N-]n1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000010251210	571298085	/nfs/dbraw/zinc/29/80/85/571298085.db2.gz	PZBVQJLQMNRBLY-UHFFFAOYSA-N	-1	3	410.777	2.528	50	5		HFBAHM
Cc1ccc(-n2ncc3c2ncn([N-]C(=O)c2cccc([N+](=O)[O-])c2C)c3=O)cc1C	ZINC000010252068	571298354	/nfs/dbraw/zinc/29/83/54/571298354.db2.gz	DFKCJIUNHRQGII-UHFFFAOYSA-N	-1	3	418.413	2.800	50	5		HFBAHM
Cc1cc([N-]C(=O)COC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)on1	ZINC000011410317	132348225	/nfs/dbraw/zinc/34/82/25/132348225.db2.gz	RQHKEBWJRPCHIC-UHFFFAOYSA-N	-1	3	402.407	2.923	50	5		HFBAHM
CS(=O)(=O)c1ccc(N2CCC(C(=O)Nc3ccccc3[O-])CC2)c([N+](=O)[O-])c1	ZINC000012564679	132364292	/nfs/dbraw/zinc/36/42/92/132364292.db2.gz	LWROITHJMBILFI-UHFFFAOYSA-N	-1	3	419.459	2.559	50	5		HFBAHM
O=C(C(=C([O-])c1cccc([N+](=O)[O-])c1)n1ccccc1=O)N1CCc2ccccc2C1	ZINC000004679736	558890884	/nfs/dbraw/zinc/89/08/84/558890884.db2.gz	NEFXFJMHICOTJW-OAQYLSRUSA-N	-1	3	417.421	2.765	50	5		HFBAHM
COCCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)[N-]c1cc(C(C)(C)C)no1	ZINC000018025787	560772069	/nfs/dbraw/zinc/77/20/69/560772069.db2.gz	RYMHEODCNHUYBQ-UHFFFAOYSA-N	-1	3	420.422	2.734	50	5		HFBAHM
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NOC2=C1[O-]	ZINC000102562236	560816444	/nfs/dbraw/zinc/81/64/44/560816444.db2.gz	GNNCAMFHTUDLJS-GDBMZVCRSA-N	-1	3	401.762	2.549	50	5		HFBAHM
CS(=O)(=O)c1ccc2nc([N-]C(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])sc2c1	ZINC000012042372	560887794	/nfs/dbraw/zinc/88/77/94/560887794.db2.gz	RMXTWVMWJUQQDT-UHFFFAOYSA-N	-1	3	422.400	2.769	50	5		HFBAHM
C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCC(C(=O)Nc2ccccc2[O-])CC1	ZINC000012749932	568937685	/nfs/dbraw/zinc/93/76/85/568937685.db2.gz	HNGAYTLLHNORPC-CQSZACIVSA-N	-1	3	412.446	2.978	50	5		HFBAHM
Cc1nn(Cc2ccc(C(=O)N3NC(C)=C[C@]3([O-])C(F)(F)F)o2)c(C)c1[N+](=O)[O-]	ZINC000000653653	568457599	/nfs/dbraw/zinc/45/75/99/568457599.db2.gz	FUHDQGAGIQCGHN-HNNXBMFYSA-N	-1	3	415.328	2.522	50	5		HFBAHM
CCOC(=O)C1C(c2ccccc2)=NC(=O)N[C@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000019849802	569431072	/nfs/dbraw/zinc/43/10/72/569431072.db2.gz	WVHUNAFKZPSXQU-KRWDZBQOSA-N	-1	3	413.386	2.637	50	5		HFBAHM
CC(C)Cn1c(=O)[n-]c(=O)c2c(C(=O)Nc3cccc([N+](=O)[O-])c3)cc(C3CC3)nc21	ZINC000032032486	519482703	/nfs/dbraw/zinc/48/27/03/519482703.db2.gz	VNKYKRCJMOUBFK-UHFFFAOYSA-N	-1	3	423.429	2.779	50	5		HFBAHM
O=[N+]([O-])c1ccc(NCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c(Cl)c1	ZINC000013881633	558889448	/nfs/dbraw/zinc/88/94/48/558889448.db2.gz	UFFBYZSBZFRYIT-UHFFFAOYSA-N	-1	3	400.800	2.547	50	5		HFBAHM
O=C1C[C@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1	ZINC000005578170	560624941	/nfs/dbraw/zinc/62/49/41/560624941.db2.gz	IKZBGIQAPPMHCZ-QGPMSJSTSA-N	-1	3	408.332	2.948	50	5		HFBAHM
O=C1[C@@H]2C(c3ccc([N+](=O)[O-])cc3)=NOC2=C([O-])N1c1cccc(C(F)(F)F)c1	ZINC000100876334	560761768	/nfs/dbraw/zinc/76/17/68/560761768.db2.gz	GXOVXWRMIRKGNK-HIFRSBDPSA-N	-1	3	405.288	2.906	50	5		HFBAHM
Cc1c([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c(=O)n(-c2ccccc2)n1C	ZINC000004008762	568933219	/nfs/dbraw/zinc/93/32/19/568933219.db2.gz	RYZWGBJDJLIZQZ-UHFFFAOYSA-N	-1	3	422.850	2.847	50	5		HFBAHM
Cc1ccc([N-]S(=O)(=O)c2ccc(N[C@H]3CCC(=O)NC3)c([N+](=O)[O-])c2)c(C)c1	ZINC000058201788	525301270	/nfs/dbraw/zinc/30/12/70/525301270.db2.gz	FPUSJAFWGWOXGD-AWEZNQCLSA-N	-1	3	418.475	2.703	50	5		HFBAHM
Cc1cc(C(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)ccc1[N+](=O)[O-]	ZINC000011450676	559076610	/nfs/dbraw/zinc/07/66/10/559076610.db2.gz	MCIJBMREWINZQJ-UHFFFAOYSA-N	-1	3	409.489	2.548	50	5		HFBAHM
Cc1ccc(S(=O)(=O)[N-]CC(=O)OCc2c(F)cccc2Cl)c([N+](=O)[O-])c1	ZINC000001125311	568771485	/nfs/dbraw/zinc/77/14/85/568771485.db2.gz	FXGPTNDTTZPOAQ-UHFFFAOYSA-N	-1	3	416.814	2.717	50	5		HFBAHM
O=C([N-]c1cc(SC[C@@H](O)CO)cc([N+](=O)[O-])c1)c1ccc(Br)o1	ZINC000002765106	568807180	/nfs/dbraw/zinc/80/71/80/568807180.db2.gz	CKMFTOVAMWCQIJ-JTQLQIEISA-N	-1	3	417.237	2.648	50	5		HFBAHM
CCOc1ccc([N-]C(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c([N+](=O)[O-])c1	ZINC000017082147	569272980	/nfs/dbraw/zinc/27/29/80/569272980.db2.gz	PVCXKBTUKYLCFM-UHFFFAOYSA-N	-1	3	401.335	2.992	50	5		HFBAHM
Cc1ccc([N-]S(=O)(=O)c2ccc(N[C@@H]3CCC(=O)NC3)c([N+](=O)[O-])c2)c(C)c1	ZINC000058201787	568899674	/nfs/dbraw/zinc/89/96/74/568899674.db2.gz	FPUSJAFWGWOXGD-CQSZACIVSA-N	-1	3	418.475	2.703	50	5		HFBAHM
CSc1nnc2c(n1)O[C@@]1([N-]c3ccccc3-2)C(=O)Nc2ccc([N+](=O)[O-])cc21	ZINC000015015584	560779499	/nfs/dbraw/zinc/77/94/99/560779499.db2.gz	LYAKRFNUDJMQAC-GOSISDBHSA-N	-1	3	408.399	2.778	50	5		HFBAHM
O=C1[C@H]2C(c3ccc([N+](=O)[O-])cc3)=NOC2=C([O-])N1c1cccc(C(F)(F)F)c1	ZINC000103622056	560843469	/nfs/dbraw/zinc/84/34/69/560843469.db2.gz	GXOVXWRMIRKGNK-DZGCQCFKSA-N	-1	3	405.288	2.906	50	5		HFBAHM
O=C(C[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)OCc1cccc([N+](=O)[O-])c1	ZINC000001149042	568772748	/nfs/dbraw/zinc/77/27/48/568772748.db2.gz	HZMUUEZBKSGKQC-UHFFFAOYSA-N	-1	3	419.242	2.923	50	5		HFBAHM
O=C([N-]N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O)c1cccc([N+](=O)[O-])c1	ZINC000003015060	568838108	/nfs/dbraw/zinc/83/81/08/568838108.db2.gz	JDYAIGSSFQOSMV-UHFFFAOYSA-N	-1	3	406.310	2.597	50	5		HFBAHM
CCOC(=O)C1C(c2ccccc2)=NC(=O)N[C@@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000019849801	569431035	/nfs/dbraw/zinc/43/10/35/569431035.db2.gz	WVHUNAFKZPSXQU-QGZVFWFLSA-N	-1	3	413.386	2.637	50	5		HFBAHM
Nc1ccc(C(=O)OCc2nc(=O)c3c4c(sc3[n-]2)CCCC4)cc1[N+](=O)[O-]	ZINC000005659025	560637074	/nfs/dbraw/zinc/63/70/74/560637074.db2.gz	ALCAOIWZCJEYIW-UHFFFAOYSA-N	-1	3	400.416	2.711	50	5		HFBAHM
COc1cc(-n2c([O-])c3onc(-c4ccccc4Cl)c3c2O)c(C)cc1[N+](=O)[O-]	ZINC000018119704	560776945	/nfs/dbraw/zinc/77/69/45/560776945.db2.gz	KJLCGKAQKQPAJY-RDJZCZTQSA-N	-1	3	415.789	2.858	50	5		HFBAHM
Cc1ccc(-n2ncc3c2ncn([N-]C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c3=O)cc1	ZINC000010251513	571298196	/nfs/dbraw/zinc/29/81/96/571298196.db2.gz	AWOYFMSIMDYDKN-UHFFFAOYSA-N	-1	3	424.804	2.836	50	5		HFBAHM
Cc1nn(C)c(C)c1[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C)C(F)(F)F	ZINC000095408814	568606526	/nfs/dbraw/zinc/60/65/26/568606526.db2.gz	RAKCUBOVBDCEGH-AWEZNQCLSA-N	-1	3	406.386	2.835	50	5		HFBAHM
O=C([N-]c1cc(SC[C@H](O)CO)cc([N+](=O)[O-])c1)c1ccc(Br)o1	ZINC000002765105	568807072	/nfs/dbraw/zinc/80/70/72/568807072.db2.gz	CKMFTOVAMWCQIJ-SNVBAGLBSA-N	-1	3	417.237	2.648	50	5		HFBAHM
Cc1nc2sccc2c(=O)n1[N-]C(=O)c1ccc(Br)c([N+](=O)[O-])c1	ZINC000057635506	568856847	/nfs/dbraw/zinc/85/68/47/568856847.db2.gz	XAOLHAAUTXSBGK-UHFFFAOYSA-N	-1	3	409.221	2.821	50	5		HFBAHM
CN(CCc1ccccc1)C(=O)C(=C([O-])c1cccc([N+](=O)[O-])c1)n1ccccc1=O	ZINC000008952485	569275503	/nfs/dbraw/zinc/27/55/03/569275503.db2.gz	YYHMTADYAPAZLY-OAQYLSRUSA-N	-1	3	419.437	2.882	50	5		HFBAHM
CCOc1ccc(-n2c(Cn3ncc4ccccc4c3=O)n[n-]c2=S)c([N+](=O)[O-])c1	ZINC000002219202	569312104	/nfs/dbraw/zinc/31/21/04/569312104.db2.gz	LUQVOUHREUSCOP-UHFFFAOYSA-N	-1	3	424.442	2.621	50	5		HFBAHM
Cc1noc(C)c1S(=O)(=O)[N-]CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000007907835	569321062	/nfs/dbraw/zinc/32/10/62/569321062.db2.gz	DYQBBYZOUDPUQE-UHFFFAOYSA-N	-1	3	408.358	2.609	50	5		HFBAHM
COCCCn1ccc([N-]c2ccc(S(=O)(=O)NC(C)(C)C)cc2[N+](=O)[O-])n1	ZINC000072302114	558752618	/nfs/dbraw/zinc/75/26/18/558752618.db2.gz	SPOKOWHQLDHWQP-UHFFFAOYSA-N	-1	3	411.484	2.648	50	5		HFBAHM
COc1c([O-])ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)c1[N+](=O)[O-]	ZINC000004820929	559124322	/nfs/dbraw/zinc/12/43/22/559124322.db2.gz	HKFSTXIUXCMYEX-MRXNPFEDSA-N	-1	3	412.402	2.884	50	5		HFBAHM
CC(=O)c1nn(-c2cccc(Cl)c2)c2c(O)n(-c3ccccc3[N+](=O)[O-])c([O-])c12	ZINC000018190495	560781773	/nfs/dbraw/zinc/78/17/73/560781773.db2.gz	FQULRKZWCCGDQF-DOTOQJQBSA-N	-1	3	412.789	2.571	50	5		HFBAHM
CC(=O)c1nn(-c2cccc(Cl)c2)c2c([O-])n(-c3ccccc3[N+](=O)[O-])c(O)c12	ZINC000018190495	560781774	/nfs/dbraw/zinc/78/17/74/560781774.db2.gz	FQULRKZWCCGDQF-DOTOQJQBSA-N	-1	3	412.789	2.571	50	5		HFBAHM
Cc1c([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C	ZINC000003885254	568836554	/nfs/dbraw/zinc/83/65/54/568836554.db2.gz	SQOCEQAEAFBPDI-UHFFFAOYSA-N	-1	3	422.850	2.847	50	5		HFBAHM
CCOC(=O)c1[n-]c(COC(=O)Cc2ccccc2[N+](=O)[O-])c(C(=O)OCC)c1C	ZINC000008075503	568972305	/nfs/dbraw/zinc/97/23/05/568972305.db2.gz	VPPVNFZCUHTHNX-UHFFFAOYSA-N	-1	3	418.402	2.871	50	5		HFBAHM
CN(CCc1ccccc1)C(=O)C(=C([O-])c1cccc([N+](=O)[O-])c1)n1ccccc1=O	ZINC000008952488	569275596	/nfs/dbraw/zinc/27/55/96/569275596.db2.gz	YYHMTADYAPAZLY-NRFANRHFSA-N	-1	3	419.437	2.882	50	5		HFBAHM
O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)Nc1cccc([N+](=O)[O-])c1	ZINC000010612707	558788586	/nfs/dbraw/zinc/78/85/86/558788586.db2.gz	LBGOXCFWWZHPJB-UHFFFAOYSA-N	-1	3	422.426	2.748	50	5		HFBAHM
O=C(C(=C([O-])c1cccc([N+](=O)[O-])c1)n1ccccc1=O)N1CCc2ccccc2C1	ZINC000004679737	558890858	/nfs/dbraw/zinc/89/08/58/558890858.db2.gz	NEFXFJMHICOTJW-NRFANRHFSA-N	-1	3	417.421	2.765	50	5		HFBAHM
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(C)(C)c1ccc2c(c1)OCCO2	ZINC000058289439	568908450	/nfs/dbraw/zinc/90/84/50/568908450.db2.gz	VIBAWVYHUXCHTK-UHFFFAOYSA-N	-1	3	408.432	2.588	50	5		HFBAHM
CCN(CC)S(=O)(=O)c1cccc(NCc2cc(OC)c([O-])cc2[N+](=O)[O-])c1	ZINC000170593147	569241106	/nfs/dbraw/zinc/24/11/06/569241106.db2.gz	TYWPFGGVFGIYQK-UHFFFAOYSA-N	-1	3	409.464	2.952	50	5		HFBAHM
O=C(CSc1nnc([N-]C(=O)c2ccccc2[N+](=O)[O-])s1)NCc1ccco1	ZINC000008821966	569390399	/nfs/dbraw/zinc/39/03/99/569390399.db2.gz	ATOXGSYIPMZAAP-UHFFFAOYSA-N	-1	3	419.444	2.700	50	5		HFBAHM
Cc1ccc(-c2cc([N-]C(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)on2)cc1	ZINC000012979898	569405682	/nfs/dbraw/zinc/40/56/82/569405682.db2.gz	PZRMAUXCBHABMR-UHFFFAOYSA-N	-1	3	406.354	2.793	50	5		HFBAHM
COc1cc(-c2nnc([N-]C(=O)c3ccc([N+](=O)[O-])cc3)o2)cc(OC)c1OC	ZINC000011025882	558685122	/nfs/dbraw/zinc/68/51/22/558685122.db2.gz	XJZRCQPBTVIJMO-UHFFFAOYSA-N	-1	3	400.347	2.923	50	5		HFBAHM
COc1c([O-])ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)c1[N+](=O)[O-]	ZINC000004820930	559124297	/nfs/dbraw/zinc/12/42/97/559124297.db2.gz	HKFSTXIUXCMYEX-INIZCTEOSA-N	-1	3	412.402	2.884	50	5		HFBAHM
CC(=O)c1nn(-c2cccc(Cl)c2)c2c(O)n(-c3ccccc3[N+](=O)[O-])c([O-])c12	ZINC000018190498	560781762	/nfs/dbraw/zinc/78/17/62/560781762.db2.gz	FQULRKZWCCGDQF-WBVHZDCISA-N	-1	3	412.789	2.571	50	5		HFBAHM
CC(=O)c1nn(-c2cccc(Cl)c2)c2c([O-])n(-c3ccccc3[N+](=O)[O-])c(O)c12	ZINC000018190498	560781764	/nfs/dbraw/zinc/78/17/64/560781764.db2.gz	FQULRKZWCCGDQF-WBVHZDCISA-N	-1	3	412.789	2.571	50	5		HFBAHM
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(c3ccc(Cl)cc3)=NOC2=C1[O-]	ZINC000102562226	560816462	/nfs/dbraw/zinc/81/64/62/560816462.db2.gz	GNNCAMFHTUDLJS-HOCLYGCPSA-N	-1	3	401.762	2.549	50	5		HFBAHM
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]CCc1cnn(-c2ccccc2)c1	ZINC000012980433	569046297	/nfs/dbraw/zinc/04/62/97/569046297.db2.gz	OMXREMLSWIQUAU-UHFFFAOYSA-N	-1	3	406.851	2.955	50	5		HFBAHM
O=C(CSc1nnc([N-]C(=O)c2ccccc2[N+](=O)[O-])s1)NC1CCCC1	ZINC000008821960	569390389	/nfs/dbraw/zinc/39/03/89/569390389.db2.gz	RLGWPHLGJWFUGV-UHFFFAOYSA-N	-1	3	407.477	2.850	50	5		HFBAHM
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1C=C([O-])NC(Nc2cccc(C(F)(F)F)c2)=N1	ZINC000009192459	569391717	/nfs/dbraw/zinc/39/17/17/569391717.db2.gz	MOHNBKOOYBJASI-AWEZNQCLSA-N	-1	3	421.335	2.909	50	5		HFBAHM
O=C(CSc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)s1)Nc1nccs1	ZINC000009366096	571252054	/nfs/dbraw/zinc/25/20/54/571252054.db2.gz	PFHGXRJZBOBMRI-UHFFFAOYSA-N	-1	3	422.473	2.886	50	5		HFBAHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCNc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000009934619	571290979	/nfs/dbraw/zinc/29/09/79/571290979.db2.gz	AIOOVPZTXOULAK-UHFFFAOYSA-N	-1	3	400.800	2.547	50	5		HFBAHM
Cc1c([O-])ccc2c(COC(=O)c3cc4c(cc3[N+](=O)[O-])OCCO4)cc(=O)oc12	ZINC000008408629	569001613	/nfs/dbraw/zinc/00/16/13/569001613.db2.gz	CFIZHNYWJIHJDF-UHFFFAOYSA-N	-1	3	413.338	2.843	50	5		HFBAHM
O=C(C[N-]S(=O)(=O)c1cc(Cl)ccc1Cl)OCc1ccc([N+](=O)[O-])cc1	ZINC000016401647	569041150	/nfs/dbraw/zinc/04/11/50/569041150.db2.gz	FQXTXAGTNWGSIB-UHFFFAOYSA-N	-1	3	419.242	2.923	50	5		HFBAHM
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H]1C=C([O-])NC(Nc2cccc(C(F)(F)F)c2)=N1	ZINC000009192457	569391711	/nfs/dbraw/zinc/39/17/11/569391711.db2.gz	MOHNBKOOYBJASI-CQSZACIVSA-N	-1	3	421.335	2.909	50	5		HFBAHM
Cc1ccc(C(=O)[N-]c2nnc(CS(=O)(=O)c3ccccc3)s2)cc1[N+](=O)[O-]	ZINC000009355778	569392450	/nfs/dbraw/zinc/39/24/50/569392450.db2.gz	UJUWKNDGTSDMSN-UHFFFAOYSA-N	-1	3	418.456	2.981	50	5		HFBAHM
O=c1[n-]c(=O)c(Nc2cc(Nc3ccc(Cl)cc3)c3nonc3c2[N+](=O)[O-])c[nH]1	ZINC000023114672	558779497	/nfs/dbraw/zinc/77/94/97/558779497.db2.gz	OYQNQUPTTCVBDD-UHFFFAOYSA-N	-1	3	415.753	2.648	50	5		HFBAHM
O=C(NCc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)c1ccc([N+](=O)[O-])cc1Cl	ZINC000013723139	558858831	/nfs/dbraw/zinc/85/88/31/558858831.db2.gz	PFLJVGNMUGOGIN-UHFFFAOYSA-N	-1	3	424.804	2.600	50	5		HFBAHM
Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]c1ccncc1I	ZINC000095413661	568607034	/nfs/dbraw/zinc/60/70/34/568607034.db2.gz	QVWORWDDRQMVHX-UHFFFAOYSA-N	-1	3	419.200	2.704	50	5		HFBAHM
O=C(C[N-]S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1cccc([N+](=O)[O-])c1	ZINC000001115413	568770694	/nfs/dbraw/zinc/77/06/94/568770694.db2.gz	NZSBTDIIRJUWAR-UHFFFAOYSA-N	-1	3	404.231	2.819	50	5		HFBAHM
Cc1nn(Cc2ccccc2C(=O)N2NC=C[C@@]2([O-])C(F)(F)F)c(C)c1[N+](=O)[O-]	ZINC000006921031	569182485	/nfs/dbraw/zinc/18/24/85/569182485.db2.gz	TZNRFJBDEPPAOG-MRXNPFEDSA-N	-1	3	411.340	2.539	50	5		HFBAHM
CCNC(=O)NC1CCC(OC(=O)c2cnc(-c3cccc([N+](=O)[O-])c3)[n-]2)CC1	ZINC000097163184	558998124	/nfs/dbraw/zinc/99/81/24/558998124.db2.gz	NEHAQRONZVLYNL-UHFFFAOYSA-N	-1	3	401.423	2.772	50	5		HFBAHM
CCNC(=O)NC1CCC(OC(=O)c2c[n-]c(-c3cccc([N+](=O)[O-])c3)n2)CC1	ZINC000097163184	558998125	/nfs/dbraw/zinc/99/81/25/558998125.db2.gz	NEHAQRONZVLYNL-UHFFFAOYSA-N	-1	3	401.423	2.772	50	5		HFBAHM
CCOC(=O)C[C@H]([N-]S(=O)(=O)c1cc(C)ccc1OC)c1cccc([N+](=O)[O-])c1	ZINC000008868262	571129602	/nfs/dbraw/zinc/12/96/02/571129602.db2.gz	UJPVNRHJLHKUOT-INIZCTEOSA-N	-1	3	422.459	2.885	50	5		HFBAHM
COc1ccc(S(=O)(=O)N2CCCCC2)cc1[N-]C(=O)c1ccc([N+](=O)[O-])o1	ZINC000009443261	571259394	/nfs/dbraw/zinc/25/93/94/571259394.db2.gz	LYUBETMMBKVDRM-UHFFFAOYSA-N	-1	3	409.420	2.623	50	5		HFBAHM
O=C([N-]N1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O)c1ccncc1	ZINC000003150497	568858393	/nfs/dbraw/zinc/85/83/93/568858393.db2.gz	WKZZZGZSZFEPRA-UHFFFAOYSA-N	-1	3	404.338	2.723	50	5		HFBAHM
O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1n[n-]c2ccc([N+](=O)[O-])cc21	ZINC000040074787	571154606	/nfs/dbraw/zinc/15/46/06/571154606.db2.gz	QKFKFXHCBGXRFH-UHFFFAOYSA-N	-1	3	415.431	2.508	50	5		HFBAHM