smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(C2(c3ccc(C)cc3)C[C@@H]2C(=O)Nc2ccc([N+](=O)[O-])cc2[O-])cc1	ZINC000004474674	558599650	/nfs/dbraw/zinc/59/96/50/558599650.db2.gz	PSPYSXQQDKBXKX-HXUWFJFHSA-N	-1	0	402.450	4.862	50	5	aggregator	HJBARM
Cc1c2oc3c(nc4c(c(=O)[nH]n4C(C)C)c3-c3ccc(C(=O)[O-])cc3)c2ccc1O	ZINC000079479254	569431587	/nfs/dbraw/zinc/43/15/87/569431587.db2.gz	YSWWUHPKUIWKEK-UHFFFAOYSA-N	-1	0	417.421	4.996	50	5		HJBARM
CCOc1cc(CNc2cccc(C(=O)[O-])c2)ccc1OCc1ccc([N+](=O)[O-])cc1	ZINC000009668674	571278382	/nfs/dbraw/zinc/27/83/82/571278382.db2.gz	WQSSYUJNCLTRNM-UHFFFAOYSA-N	-1	0	422.437	4.883	50	5		HJBARM
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]c1ccc(Oc2ccccc2)cc1	ZINC000002512853	568778908	/nfs/dbraw/zinc/77/89/08/568778908.db2.gz	KDSHNMGGRTZVCB-UHFFFAOYSA-N	-1	0	404.831	4.841	50	5		HJBARM
C[C@@H](Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(=O)[O-]	ZINC000004110390	568944017	/nfs/dbraw/zinc/94/40/17/568944017.db2.gz	AYMJPOLWBACNCX-MRVPVSSYSA-N	-1	0	405.712	4.911	50	5		HJBARM
O=c1c2sc3ccc([N+](=O)[O-])cc3c2[n-]c(=S)n1Cc1ccccc1Cl	ZINC000102724397	560821732	/nfs/dbraw/zinc/82/17/32/560821732.db2.gz	IZIGOKQFKGICBH-UHFFFAOYSA-N	-1	0	403.872	4.884	50	5		HJBARM
Cc1cc(=O)c(C2=Nc3ccccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)c([O-])o1	ZINC000138468930	569112795	/nfs/dbraw/zinc/11/27/95/569112795.db2.gz	YTSKLXJSTGYIHS-LJQANCHMSA-N	-1	0	408.435	4.920	50	5		HJBARM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1cccc(-c2nc3ccccc3s2)c1	ZINC000007109416	527406129	/nfs/dbraw/zinc/40/61/29/527406129.db2.gz	WPTWLBAFJKLHMU-UHFFFAOYSA-N	-1	0	411.464	4.672	50	5		HJBARM
CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c([O-])c2)cc1[N+](=O)[O-]	ZINC000022135466	558994584	/nfs/dbraw/zinc/99/45/84/558994584.db2.gz	URRVUGXTRWOMPL-UHFFFAOYSA-N	-1	0	419.393	4.760	50	5		HJBARM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	ZINC000005533836	560606164	/nfs/dbraw/zinc/60/61/64/560606164.db2.gz	UWKLXMXGNBFCEZ-UHFFFAOYSA-N	-1	0	412.511	4.863	50	5		HJBARM
Cc1ccc(Oc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3C(=O)[O-])c2)cc1C	ZINC000000754610	568471925	/nfs/dbraw/zinc/47/19/25/568471925.db2.gz	SKCSKIIGRDSACK-UHFFFAOYSA-N	-1	0	406.394	4.954	50	5		HJBARM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cccc(-c3nc4ccccc4s3)c2)cc1	ZINC000001066797	568766045	/nfs/dbraw/zinc/76/60/45/568766045.db2.gz	NWJGOEYYARSFDS-UHFFFAOYSA-N	-1	0	411.464	4.672	50	5		HJBARM
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)[N-]c1cc([N+](=O)[O-])c(F)cc1F	ZINC000084019858	568933277	/nfs/dbraw/zinc/93/32/77/568933277.db2.gz	AZYSOCAUBVVILN-UHFFFAOYSA-N	-1	0	411.723	4.881	50	5		HJBARM
O=C1S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1Cc1ccc2ccccc2c1	ZINC000013841730	558885713	/nfs/dbraw/zinc/88/57/13/558885713.db2.gz	HETUOOWFOFDAHT-YBFXNURJSA-N	-1	0	406.419	4.690	50	5		HJBARM
Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)[N-]c1cc(Cl)c([N+](=O)[O-])cc1O	ZINC000095950237	568667447	/nfs/dbraw/zinc/66/74/47/568667447.db2.gz	IEUJSVVMHMDOGK-UHFFFAOYSA-N	-1	0	412.895	4.669	50	5		HJBARM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(CSc3ccccc3)cc2)cc1	ZINC000001110774	568770574	/nfs/dbraw/zinc/77/05/74/568770574.db2.gz	UJXGJOJPGZTPQI-UHFFFAOYSA-N	-1	0	400.481	4.688	50	5		HJBARM
C[C@H](c1ccccc1)[C@H](OC(=O)c1cccc([N+](=O)[O-])c1C(=O)[O-])c1ccccc1	ZINC000001674957	569031788	/nfs/dbraw/zinc/03/17/88/569031788.db2.gz	LEEYKTWGHHBAOC-VFNWGFHPSA-N	-1	0	405.406	4.995	50	5		HJBARM
CCOc1ccc([N-]c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c([N+](=O)[O-])c1	ZINC000011027069	569397778	/nfs/dbraw/zinc/39/77/78/569397778.db2.gz	UFCMFINZZMNXSH-UHFFFAOYSA-N	-1	0	416.268	4.572	50	5		HJBARM
Cc1cccc2c(=O)c3c(O)cc(OCC(=O)Nc4cccc(Cl)c4C)cc3oc12	ZINC000009129140	571227379	/nfs/dbraw/zinc/22/73/79/571227379.db2.gz	ZCYZZEPCPCDEHN-UHFFFAOYSA-N	-1	0	423.852	4.940	50	5		HJBARM
Cc1cccc(C2(c3cccc(C)c3)C[C@@H]2C(=O)Nc2ccc([N+](=O)[O-])cc2[O-])c1	ZINC000004697634	558900963	/nfs/dbraw/zinc/90/09/63/558900963.db2.gz	JWSPOYWIADRWOW-HXUWFJFHSA-N	-1	0	402.450	4.862	50	5		HJBARM
O=[N+]([O-])c1ccc(Oc2ccccc2)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1	ZINC000006049343	568983763	/nfs/dbraw/zinc/98/37/63/568983763.db2.gz	YGOSLMHNDHYSKZ-UHFFFAOYSA-N	-1	0	404.831	4.841	50	5		HJBARM
O=C(Nc1cc(Cl)ccc1Cl)c1cc([N+](=O)[O-])cc(Br)c1[O-]	ZINC000013816212	558884088	/nfs/dbraw/zinc/88/40/88/558884088.db2.gz	GIYKJBHMDPKQFV-UHFFFAOYSA-N	-1	0	406.019	4.622	50	5		HJBARM
COc1cc(CN2CCCn3c4ccc(C)cc4c4c3[C@H]2CCC4)cc([N+](=O)[O-])c1[O-]	ZINC000005032509	559230698	/nfs/dbraw/zinc/23/06/98/559230698.db2.gz	ACNROAKKCUQXHF-HXUWFJFHSA-N	-1	0	421.497	4.855	50	5		HJBARM
Cc1cc(CSc2ccccc2)ccc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000001146272	568772587	/nfs/dbraw/zinc/77/25/87/568772587.db2.gz	LSYQGISUKXVBST-UHFFFAOYSA-N	-1	0	414.508	4.996	50	5		HJBARM
O=C([O-])c1sc(-c2cccc([N+](=O)[O-])c2)cc1NC(=O)c1ccc(Cl)s1	ZINC000012617170	568872141	/nfs/dbraw/zinc/87/21/41/568872141.db2.gz	GNVMJXGLPLGMEQ-UHFFFAOYSA-N	-1	0	408.844	4.989	50	5		HJBARM
CN1c2ccc([N+](=O)[O-])cc2C(C)(C)[C@]12C=Cc1c3ccccc3cc(C(=O)[O-])c1O2	ZINC000004644886	558984140	/nfs/dbraw/zinc/98/41/40/558984140.db2.gz	PEMSNAGPTUDVDY-XMMPIXPASA-N	-1	0	416.433	4.976	50	5		HJBARM
O=C([O-])C[C@H](Nc1nc2ccc([N+](=O)[O-])cc2c(-c2ccccc2)n1)c1ccccc1	ZINC000001307418	568913715	/nfs/dbraw/zinc/91/37/15/568913715.db2.gz	RWOMTKFEFCKWPY-FQEVSTJZSA-N	-1	0	414.421	4.833	50	5		HJBARM
Cc1noc(/C=C/c2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)s2)c1[N+](=O)[O-]	ZINC000015823033	569010974	/nfs/dbraw/zinc/01/09/74/569010974.db2.gz	FFIINSUNVWXYMR-SOFGYWHQSA-N	-1	0	419.484	4.541	50	5		HJBARM
CN1c2ccc([N+](=O)[O-])cc2C(C)(C)[C@@]12C=Cc1c3ccccc3cc(C(=O)[O-])c1O2	ZINC000004644887	558984128	/nfs/dbraw/zinc/98/41/28/558984128.db2.gz	PEMSNAGPTUDVDY-DEOSSOPVSA-N	-1	0	416.433	4.976	50	5		HJBARM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1	ZINC000004814970	559077829	/nfs/dbraw/zinc/07/78/29/559077829.db2.gz	ZYFVYESOBBFJQJ-UHFFFAOYSA-N	-1	0	404.831	4.841	50	5		HJBARM
O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2cc(C(F)(F)F)ccc2Cl)c([N+](=O)[O-])c1	ZINC000104229295	560849994	/nfs/dbraw/zinc/84/99/94/560849994.db2.gz	CUGOLDSYPDALCT-UHFFFAOYSA-N	-1	0	406.660	4.827	50	5		HJBARM
Cc1cc([O-])c(C2=Nc3ccccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)o1	ZINC000005796926	568734164	/nfs/dbraw/zinc/73/41/64/568734164.db2.gz	SSNRRZGECVIQRH-LJQANCHMSA-N	-1	0	408.435	4.920	50	5		HJBARM
CCCCCCOc1ccc(-c2nc(-c3cc([N+](=O)[O-])ccc3[O-])cc(=O)o2)cc1	ZINC000013801004	558881537	/nfs/dbraw/zinc/88/15/37/558881537.db2.gz	MQVNYGUKQBMYJQ-UHFFFAOYSA-N	-1	0	410.426	4.942	50	5		HJBARM
O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]N(c2ccccc2)c2ccc(F)cc2)c([N+](=O)[O-])c1	ZINC000102815810	560829375	/nfs/dbraw/zinc/82/93/75/560829375.db2.gz	PLOPWMYQCBQURQ-UHFFFAOYSA-N	-1	0	413.321	4.716	50	5		HJBARM
CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1Nc1cc([N+](=O)[O-])ccc1[O-]	ZINC000019792963	569430110	/nfs/dbraw/zinc/43/01/10/569430110.db2.gz	ANNBWADCPHUADV-UHFFFAOYSA-N	-1	0	401.806	4.731	50	5		HJBARM
Cc1cc([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)o1	ZINC000005441790	560587619	/nfs/dbraw/zinc/58/76/19/560587619.db2.gz	ATODHDPKLIVRHF-LJQANCHMSA-N	-1	0	408.435	4.920	50	5		HJBARM
Cc1cc(CSc2ccccc2)ccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000001076151	568765399	/nfs/dbraw/zinc/76/53/99/568765399.db2.gz	CLLRTEISESQYPM-UHFFFAOYSA-N	-1	0	414.508	4.996	50	5		HJBARM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc3oc4c(c3c2)CCCC4)ccc1Cl	ZINC000005048570	559235546	/nfs/dbraw/zinc/23/55/46/559235546.db2.gz	XICKADQPMHRCBG-UHFFFAOYSA-N	-1	0	406.847	4.674	50	5		HJBARM
Cc1cc([O-])c(C2=Nc3ccccc3S[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)o1	ZINC000005441682	560587628	/nfs/dbraw/zinc/58/76/28/560587628.db2.gz	ATODHDPKLIVRHF-IBGZPJMESA-N	-1	0	408.435	4.920	50	5		HJBARM
C[C@H](c1ccccc1)[C@H](OC(=O)c1c(C(=O)[O-])cccc1[N+](=O)[O-])c1ccccc1	ZINC000003136992	568857442	/nfs/dbraw/zinc/85/74/42/568857442.db2.gz	FKTPPXQXZGIADR-VFNWGFHPSA-N	-1	0	405.406	4.995	50	5		HJBARM
Cc1cccc(C2(c3cccc(C)c3)C[C@H]2C(=O)Nc2cc([N+](=O)[O-])ccc2[O-])c1	ZINC000035338818	569033101	/nfs/dbraw/zinc/03/31/01/569033101.db2.gz	YANDJQJNGWZESO-FQEVSTJZSA-N	-1	0	402.450	4.862	50	5		HJBARM
O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2c(Cl)cccc2Cl)cc1C(F)(F)F	ZINC000009465084	571260920	/nfs/dbraw/zinc/26/09/20/571260920.db2.gz	JPKXRQALNQDBRP-UHFFFAOYSA-N	-1	0	415.176	4.721	50	5		HJBARM
Cc1cccc(C2(c3cccc(C)c3)C[C@@H]2C(=O)Nc2cc([N+](=O)[O-])ccc2[O-])c1	ZINC000035338816	569033080	/nfs/dbraw/zinc/03/30/80/569033080.db2.gz	YANDJQJNGWZESO-HXUWFJFHSA-N	-1	0	402.450	4.862	50	5		HJBARM
O=C1c2c(c(Cl)c(Cl)c(Cl)c2Cl)C(=O)N1c1ccc([N+](=O)[O-])cc1[O-]	ZINC000027467260	569324801	/nfs/dbraw/zinc/32/48/01/569324801.db2.gz	XBODABWGQAFMQX-UHFFFAOYSA-N	-1	0	422.007	4.715	50	5		HJBARM
O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2cccc(Cl)c2Cl)cc1C(F)(F)F	ZINC000009465082	571260935	/nfs/dbraw/zinc/26/09/35/571260935.db2.gz	DIFUGBJZBUFRFP-UHFFFAOYSA-N	-1	0	415.176	4.721	50	5		HJBARM
Cc1ccc(Oc2ccc(NC(=O)c3c(C(=O)[O-])cccc3[N+](=O)[O-])cc2)cc1C	ZINC000000754616	568470835	/nfs/dbraw/zinc/47/08/35/568470835.db2.gz	YIDASSWPWFPAID-UHFFFAOYSA-N	-1	0	406.394	4.954	50	5		HJBARM
O=C([O-])/C=C/c1cn(-c2ccccc2)nc1-c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	ZINC000001189904	568822067	/nfs/dbraw/zinc/82/20/67/568822067.db2.gz	MHUGAIUUDQOZQI-MDWZMJQESA-N	-1	0	401.378	4.805	50	5		HJBARM
C[C@H](Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(=O)[O-]	ZINC000004110389	568942570	/nfs/dbraw/zinc/94/25/70/568942570.db2.gz	AYMJPOLWBACNCX-QMMMGPOBSA-N	-1	0	405.712	4.911	50	5		HJBARM
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)cc(Br)c1[O-]	ZINC000004014256	568933618	/nfs/dbraw/zinc/93/36/18/568933618.db2.gz	JVZFRDKQDQVTSM-UHFFFAOYSA-N	-1	0	406.019	4.622	50	5		HJBARM
O=C([O-])c1sc(-c2cccc([N+](=O)[O-])c2)cc1NC(=O)c1cc2c(s1)CCC2	ZINC000012613028	568871868	/nfs/dbraw/zinc/87/18/68/568871868.db2.gz	BUTSEYWTOPANLS-UHFFFAOYSA-N	-1	0	414.464	4.824	50	5		HJBARM
O=[N+]([O-])c1nn(-c2ccccc2)[n+]([O-])c1[N-]c1ccc(Oc2ccc(Cl)cc2)cc1	ZINC000020156373	527416975	/nfs/dbraw/zinc/41/69/75/527416975.db2.gz	FPXVEHIYLGLUAS-UHFFFAOYSA-N	-1	0	423.816	4.603	50	5		HJBARM
Cc1ccc(S(=O)(=O)[N-]c2ccccc2Sc2ccccc2)cc1[N+](=O)[O-]	ZINC000005062955	559239394	/nfs/dbraw/zinc/23/93/94/559239394.db2.gz	WMVPYOSUZDORDG-UHFFFAOYSA-N	-1	0	400.481	4.855	50	5		HJBARM
O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccc(Br)cc2Cl)c([N+](=O)[O-])c1	ZINC000104243816	560850124	/nfs/dbraw/zinc/85/01/24/560850124.db2.gz	HNQINPHWWBLHRB-UHFFFAOYSA-N	-1	0	417.559	4.571	50	5		HJBARM
C[C@@H](c1ccccc1)[C@H](OC(=O)c1c(C(=O)[O-])cccc1[N+](=O)[O-])c1ccccc1	ZINC000003136991	568857439	/nfs/dbraw/zinc/85/74/39/568857439.db2.gz	FKTPPXQXZGIADR-BTYIYWSLSA-N	-1	0	405.406	4.995	50	5		HJBARM
O=C([O-])c1sc(-c2cccc([N+](=O)[O-])c2)cc1NC(=O)CCc1cccs1	ZINC000012601129	568870086	/nfs/dbraw/zinc/87/00/86/568870086.db2.gz	YNZNGERHPXLVQT-UHFFFAOYSA-N	-1	0	402.453	4.654	50	5		HJBARM
Cc1ccc2[nH]c(-c3ccc(-n4[n-]c(-c5cccc([N+](=O)[O-])c5)cc4=O)cc3)nc2c1	ZINC000004113039	568944194	/nfs/dbraw/zinc/94/41/94/568944194.db2.gz	FAGVJVIHDVHUGU-UHFFFAOYSA-N	-1	0	411.421	4.588	50	5		HJBARM
O=C(Nc1ccc(Cl)cc1Cl)c1cc(Br)cc([N+](=O)[O-])c1[O-]	ZINC000016101898	569028898	/nfs/dbraw/zinc/02/88/98/569028898.db2.gz	ZTYWCXPGYFYNOE-UHFFFAOYSA-N	-1	0	406.019	4.622	50	5		HJBARM
C[C@H](c1ccccc1)[C@@H](OC(=O)c1cccc([N+](=O)[O-])c1C(=O)[O-])c1ccccc1	ZINC000001674959	569031793	/nfs/dbraw/zinc/03/17/93/569031793.db2.gz	LEEYKTWGHHBAOC-QVKFZJNVSA-N	-1	0	405.406	4.995	50	5		HJBARM
CCOc1ccc(-c2nc(-c3cc4cc([N+](=O)[O-])c([O-])cc4oc3=O)cs2)cc1	ZINC000004636377	558942506	/nfs/dbraw/zinc/94/25/06/558942506.db2.gz	YHGRCGZFQAVSIE-UHFFFAOYSA-N	-1	0	410.407	4.596	50	5		HJBARM
Cc1noc(/C=C/c2ccc(S(=O)(=O)[N-]c3cc(C)cc(C)c3)s2)c1[N+](=O)[O-]	ZINC000015823037	569011028	/nfs/dbraw/zinc/01/10/28/569011028.db2.gz	WKMIJDDRUSBDOM-GQCTYLIASA-N	-1	0	419.484	4.541	50	5		HJBARM
COc1cc(CN2CCCn3c4ccc(C)cc4c4c3[C@@H]2CCC4)cc([N+](=O)[O-])c1[O-]	ZINC000005032511	559230686	/nfs/dbraw/zinc/23/06/86/559230686.db2.gz	ACNROAKKCUQXHF-FQEVSTJZSA-N	-1	0	421.497	4.855	50	5		HJBARM
C[C@@]1(C(=O)Nc2cc(-c3cccc([N+](=O)[O-])c3)sc2C(=O)[O-])CC1(Cl)Cl	ZINC000012601134	568870036	/nfs/dbraw/zinc/87/00/36/568870036.db2.gz	VUSSURFASMWBMD-HNNXBMFYSA-N	-1	0	415.254	4.544	50	5		HJBARM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1cc(Cl)ccc1Oc1ccccc1	ZINC000002857550	568813310	/nfs/dbraw/zinc/81/33/10/568813310.db2.gz	MHRNVCFULOILQV-UHFFFAOYSA-N	-1	0	404.831	4.841	50	5		HJBARM
C[C@]1(C(=O)Nc2cc(-c3cccc([N+](=O)[O-])c3)sc2C(=O)[O-])CC1(Cl)Cl	ZINC000012601135	568870125	/nfs/dbraw/zinc/87/01/25/568870125.db2.gz	VUSSURFASMWBMD-OAHLLOKOSA-N	-1	0	415.254	4.544	50	5		HJBARM
O=C([O-])c1ccc(Oc2ccc(-c3noc(-c4ccc([N+](=O)[O-])cc4)n3)cc2)cc1	ZINC000004818788	559069014	/nfs/dbraw/zinc/06/90/14/559069014.db2.gz	XADWOUUOENUOJD-UHFFFAOYSA-N	-1	0	403.350	4.802	50	5		HJBARM
CC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc21	ZINC000003877771	568928074	/nfs/dbraw/zinc/92/80/74/568928074.db2.gz	DAODCLGNVUWRLG-UHFFFAOYSA-N	-1	0	424.434	4.806	50	5		HJBARM
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc3oc4c(c3c2)CCCC4)c1	ZINC000005091213	559243795	/nfs/dbraw/zinc/24/37/95/559243795.db2.gz	TXWUMOBQRBTGEO-UHFFFAOYSA-N	-1	0	406.847	4.674	50	5		HJBARM
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]c1ccc(OCc2ccccc2)cc1	ZINC000002512883	568778862	/nfs/dbraw/zinc/77/88/62/568778862.db2.gz	HEYFDQLCWNXQHX-UHFFFAOYSA-N	-1	0	418.858	4.628	50	5		HJBARM
O=[N+]([O-])c1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c([O-])c([N+](=O)[O-])c1	ZINC000004149625	568946666	/nfs/dbraw/zinc/94/66/66/568946666.db2.gz	JYOCLQXLGXNRPW-UHFFFAOYSA-N	-1	0	402.366	4.933	50	5		HJBARM
Cc1cc(CSc2ccccc2)ccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000005027815	559229685	/nfs/dbraw/zinc/22/96/85/559229685.db2.gz	MVLXYXFNRHYFFZ-UHFFFAOYSA-N	-1	0	414.508	4.996	50	5		HJBARM
O=C([O-])c1sc(-c2cccc([N+](=O)[O-])c2)cc1NC(=O)CCc1ccccc1F	ZINC000012601132	568870078	/nfs/dbraw/zinc/87/00/78/568870078.db2.gz	YKVNRJDKORJXRF-UHFFFAOYSA-N	-1	0	414.414	4.732	50	5		HJBARM
Cc1cc(=O)c(C2=Nc3ccccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c([O-])o1	ZINC000138469176	569112721	/nfs/dbraw/zinc/11/27/21/569112721.db2.gz	YTSKLXJSTGYIHS-IBGZPJMESA-N	-1	0	408.435	4.920	50	5		HJBARM
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)c1	ZINC000009539507	571267266	/nfs/dbraw/zinc/26/72/66/571267266.db2.gz	GJISTLOLVSIBJW-UHFFFAOYSA-N	-1	0	415.176	4.721	50	5		HJBARM
O=c1c2sc3ccc([N+](=O)[O-])cc3c2[n-]c(=S)n1CCc1c[nH]c2ccccc12	ZINC000102724594	560852840	/nfs/dbraw/zinc/85/28/40/560852840.db2.gz	HHFCCTKGMOLPCU-UHFFFAOYSA-N	-1	0	422.491	4.906	50	5		HJBARM
CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c1[O-]	ZINC000033293814	559047299	/nfs/dbraw/zinc/04/72/99/559047299.db2.gz	AUQQDGVMLXXOBL-OVCLIPMQSA-N	-1	0	420.830	4.593	50	5		HJBARM
O=c1oc2cc([O-])c([N+](=O)[O-])cc2cc1-c1csc(-c2ccc(Cl)cc2)n1	ZINC000004947540	559212995	/nfs/dbraw/zinc/21/29/95/559212995.db2.gz	BZJOZCUOTISQEA-UHFFFAOYSA-N	-1	0	400.799	4.851	50	5		HJBARM
C[C@@H](c1ccccc1)[C@@H](OC(=O)c1cccc([N+](=O)[O-])c1C(=O)[O-])c1ccccc1	ZINC000001674958	569031759	/nfs/dbraw/zinc/03/17/59/569031759.db2.gz	LEEYKTWGHHBAOC-YCRPNKLZSA-N	-1	0	405.406	4.995	50	5		HJBARM
Cc1cccc(C2(c3cccc(C)c3)C[C@H]2C(=O)Nc2ccc([N+](=O)[O-])cc2[O-])c1	ZINC000004697636	558900971	/nfs/dbraw/zinc/90/09/71/558900971.db2.gz	JWSPOYWIADRWOW-FQEVSTJZSA-N	-1	0	402.450	4.862	50	5		HJBARM
O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccccc3)c(Cc3ccccc3)[n-]n21	ZINC000100529976	559217168	/nfs/dbraw/zinc/21/71/68/559217168.db2.gz	OEWKVZBBLBZXES-UHFFFAOYSA-N	-1	0	422.444	4.856	50	5		HJBARM
O=C(Nc1cc(Cl)ccc1Cl)c1cc(Br)cc([N+](=O)[O-])c1[O-]	ZINC000003151775	568858419	/nfs/dbraw/zinc/85/84/19/568858419.db2.gz	NNJIPVSUDSHHSJ-UHFFFAOYSA-N	-1	0	406.019	4.622	50	5		HJBARM
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]c1ccccc1Oc1ccccc1	ZINC000002512884	568778847	/nfs/dbraw/zinc/77/88/47/568778847.db2.gz	VEWZDNXMFHLCTG-UHFFFAOYSA-N	-1	0	404.831	4.841	50	5		HJBARM
O=C(Nc1ccc(Cl)c(Cl)c1)c1cc([N+](=O)[O-])cc(Br)c1[O-]	ZINC000003151777	568858429	/nfs/dbraw/zinc/85/84/29/568858429.db2.gz	ATQJTLTWWCJIGC-UHFFFAOYSA-N	-1	0	406.019	4.622	50	5		HJBARM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(-c3nc4ccccc4s3)cc2)cc1	ZINC000002369885	569385868	/nfs/dbraw/zinc/38/58/68/569385868.db2.gz	YLMVBSNUYJAVAB-UHFFFAOYSA-N	-1	0	411.464	4.672	50	5		HJBARM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(CSc2ccccc2)cc1	ZINC000001150668	568774105	/nfs/dbraw/zinc/77/41/05/568774105.db2.gz	NHIJGDWKWLHXJT-UHFFFAOYSA-N	-1	0	400.481	4.688	50	5		HJBARM
O=C([O-])C[C@@H](Nc1nc2ccc([N+](=O)[O-])cc2c(-c2ccccc2)n1)c1ccccc1	ZINC000001307419	568913688	/nfs/dbraw/zinc/91/36/88/568913688.db2.gz	RWOMTKFEFCKWPY-HXUWFJFHSA-N	-1	0	414.421	4.833	50	5		HJBARM
C[C@@H](c1ccccc1)[C@H](OC(=O)c1cccc([N+](=O)[O-])c1C(=O)[O-])c1ccccc1	ZINC000001674956	569031800	/nfs/dbraw/zinc/03/18/00/569031800.db2.gz	LEEYKTWGHHBAOC-BTYIYWSLSA-N	-1	0	405.406	4.995	50	5		HJBARM
O=C1S/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1c1ccc(Cl)c(Cl)c1	ZINC000016384242	569040196	/nfs/dbraw/zinc/04/01/96/569040196.db2.gz	JMQOKUXDFLKBMU-NSIKDUERSA-N	-1	0	411.222	4.848	50	5		HJBARM
O=c1cc(-c2ccccc2)oc2cc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc([O-])c12	ZINC000001799813	569053152	/nfs/dbraw/zinc/05/31/52/569053152.db2.gz	VFNGEUJYPQVTEW-UHFFFAOYSA-N	-1	0	420.333	4.774	50	5		HJBARM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Sc1ccccc1	ZINC000007141335	569226230	/nfs/dbraw/zinc/22/62/30/569226230.db2.gz	AHMFUSINZIQNCR-UHFFFAOYSA-N	-1	0	400.481	4.855	50	5		HJBARM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc3oc4ccccc4c3c2)ccc1Cl	ZINC000089872961	569267469	/nfs/dbraw/zinc/26/74/69/569267469.db2.gz	DNEQBBFZLZVBGM-UHFFFAOYSA-N	-1	0	402.815	4.948	50	5		HJBARM
CCOc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)c1[O-]	ZINC000002165229	569291919	/nfs/dbraw/zinc/29/19/19/569291919.db2.gz	AUQQDGVMLXXOBL-NVNXTCNLSA-N	-1	0	420.830	4.593	50	5		HJBARM
O=C([O-])c1sc(-c2cccc([N+](=O)[O-])c2)cc1NC(=O)c1ccc2c(c1)CCC2	ZINC000012601127	568870117	/nfs/dbraw/zinc/87/01/17/568870117.db2.gz	GDGLNGIDGNOTEY-UHFFFAOYSA-N	-1	0	408.435	4.763	50	5		HJBARM
Cc1ccc(C2(c3ccc(C)cc3)C[C@H]2C(=O)Nc2ccc([N+](=O)[O-])cc2[O-])cc1	ZINC000004474676	558599763	/nfs/dbraw/zinc/59/97/63/558599763.db2.gz	PSPYSXQQDKBXKX-FQEVSTJZSA-N	-1	0	402.450	4.862	50	5	aggregator	HJBARM
Cn1ncc2c1[nH]c1c(oc3cc([O-])cc(=O)c31)c2-c1ccc(Br)s1	ZINC000409415526	560723557	/nfs/dbraw/zinc/72/35/57/560723557.db2.gz	NSLSYQXABWCCLO-UHFFFAOYSA-N	-1	0	416.256	4.770	50	5		HJBARM
O=c1oc2cc(OCc3ccccc3)ccc2cc1-c1nc2ccc([N+](=O)[O-])cc2[n-]1	ZINC000020615288	568637990	/nfs/dbraw/zinc/63/79/90/568637990.db2.gz	FLUMSXIYPAOGFW-UHFFFAOYSA-N	-1	0	413.389	4.824	50	5		HJBARM
Cc1cc([O-])c(C2=Nc3ccccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)o1	ZINC000005796931	568734260	/nfs/dbraw/zinc/73/42/60/568734260.db2.gz	SSNRRZGECVIQRH-IBGZPJMESA-N	-1	0	408.435	4.920	50	5		HJBARM
Cc1ccc(-c2nc(CCNc3ccc([N+](=O)[O-])cc3/C=C/C(=O)[O-])cs2)cc1	ZINC000004051750	568936586	/nfs/dbraw/zinc/93/65/86/568936586.db2.gz	NQDFJAPLSBZEPY-RMKNXTFCSA-N	-1	0	409.467	4.779	50	5		HJBARM