smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCN(CCC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000001116332	568659548	/nfs/dbraw/zinc/65/95/48/568659548.db2.gz	CFRSYQJWTZESFG-UHFFFAOYSA-N	0	2	441.531	3.206	50	5		IGBALN
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2ON=C(c3ccc(Cl)cc3Cl)C2=C1O	ZINC000103999956	557447315	/nfs/dbraw/zinc/44/73/15/557447315.db2.gz	VXWNHYQXRDWVHF-GOEBONIOSA-N	0	2	436.207	3.203	50	5		IGBALN
CCN1C(=O)N[C@H](c2ccccc2[N+](=O)[O-])C(=C(O)c2cccs2)[C@@]1(O)C(F)(F)F	ZINC000013305494	569312803	/nfs/dbraw/zinc/31/28/03/569312803.db2.gz	OGZZUZJQCUFIAQ-JJRVBVJISA-N	0	2	443.403	3.493	50	5		IGBALN
COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cn1	ZINC000060088652	556511752	/nfs/dbraw/zinc/51/17/52/556511752.db2.gz	PHCICBHXDXBFRM-UHFFFAOYSA-N	0	2	428.426	3.052	50	5		IGBALN
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2)nc(C)n1	ZINC000002738641	569419238	/nfs/dbraw/zinc/41/92/38/569419238.db2.gz	DVWFROVHGFGHAL-UHFFFAOYSA-N	0	2	441.469	3.363	50	5		IGBALN
CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c(Br)c1	ZINC000012914804	521528820	/nfs/dbraw/zinc/52/88/20/521528820.db2.gz	XZMNDXJZZSXDLD-UHFFFAOYSA-N	0	2	447.238	3.474	50	5		IGBALN
CCCCn1c(=O)c(C2=NN(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)C2)c(O)[nH]c1=S	ZINC000101455832	557286121	/nfs/dbraw/zinc/28/61/21/557286121.db2.gz	QEYTYXXTLZUJKV-HNNXBMFYSA-N	0	2	431.474	3.017	50	5		IGBALN
CCCCn1c(O)c(C2=NN(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)[nH]c1=S	ZINC000101455832	557286124	/nfs/dbraw/zinc/28/61/24/557286124.db2.gz	QEYTYXXTLZUJKV-HNNXBMFYSA-N	0	2	431.474	3.017	50	5		IGBALN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(OCc3ccccc3)c(Br)c2)[nH]1	ZINC000030840448	569449436	/nfs/dbraw/zinc/44/94/36/569449436.db2.gz	PGHZLOLSSYIAHA-VURMDHGXSA-N	0	2	444.241	3.483	50	5		IGBALN
C[NH+]1CCN([C@@H](c2sc3nc(-c4ccco4)nn3c2[O-])c2ccc([N+](=O)[O-])cc2)CC1	ZINC000009808357	569569002	/nfs/dbraw/zinc/56/90/02/569569002.db2.gz	UNHKIQDXVIWFMP-MRXNPFEDSA-N	0	2	440.485	3.001	50	5		IGBALN
CN1C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)C(=C(O)c2cccs2)[C@@]1(O)C(F)(F)F	ZINC000012139915	523719948	/nfs/dbraw/zinc/71/99/48/523719948.db2.gz	VBOPKTYHIIMLBP-WOSRLPQWSA-N	0	2	429.376	3.102	50	5		IGBALN
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000002659962	569583855	/nfs/dbraw/zinc/58/38/55/569583855.db2.gz	SJLGIMHFFMYILQ-UHFFFAOYSA-N	0	2	449.426	3.013	50	5		IGBALN
CCc1nnc(NS(=O)(=O)c2ccc(Nc3ccc([N+](=O)[O-])c4nonc43)cc2)s1	ZINC000009010236	562966601	/nfs/dbraw/zinc/96/66/01/562966601.db2.gz	WJXBOIFGMCKVJZ-UHFFFAOYSA-N	0	2	447.458	3.089	50	5		IGBALN
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)s1	ZINC000016448553	568903128	/nfs/dbraw/zinc/90/31/28/568903128.db2.gz	PBQIQWHJZKEOML-UHFFFAOYSA-N	0	2	448.486	3.454	50	5		IGBALN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nnc(Nc3ccccc3)o2)cc1Br	ZINC000240225379	569141001	/nfs/dbraw/zinc/14/10/01/569141001.db2.gz	DHNOBQFITNHYKX-UHFFFAOYSA-N	0	2	440.235	3.285	50	5		IGBALN
O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1cccc([N+](=O)[O-])c1	ZINC000003269167	569443450	/nfs/dbraw/zinc/44/34/50/569443450.db2.gz	FDQJVDJHVICZKS-UHFFFAOYSA-N	0	2	446.462	3.497	50	5		IGBALN
Cc1nc2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2c(=O)n1-c1ccccc1	ZINC000023143941	557025871	/nfs/dbraw/zinc/02/58/71/557025871.db2.gz	WNKLGOWKHXLFTC-UHFFFAOYSA-N	0	2	436.449	3.403	50	5		IGBALN
Cc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2OS(=O)(=O)c2ccccc2)cc1	ZINC000005941817	568738929	/nfs/dbraw/zinc/73/89/29/568738929.db2.gz	QJUIBIVNWDISAH-UHFFFAOYSA-N	0	2	448.478	3.472	50	5		IGBALN
COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccccc1Cl	ZINC000008445173	569464511	/nfs/dbraw/zinc/46/45/11/569464511.db2.gz	FSHFPFCUUWYLTP-SOFGYWHQSA-N	0	2	429.816	3.383	50	5		IGBALN
O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1	ZINC000009562869	569547311	/nfs/dbraw/zinc/54/73/11/569547311.db2.gz	RKYBFUGMWIRXNF-UHFFFAOYSA-N	0	2	446.462	3.497	50	5		IGBALN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nccc(-c3ccco3)n2)c(Br)c1	ZINC000097379296	556143952	/nfs/dbraw/zinc/14/39/52/556143952.db2.gz	TYHGHNVLJOOUKD-UHFFFAOYSA-N	0	2	425.220	3.208	50	5		IGBALN
Cn1c(O)c(C2=Nc3ccccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)n(C)c1=O	ZINC000101494866	557288651	/nfs/dbraw/zinc/28/86/51/557288651.db2.gz	FTISLHYCKRWTHS-QGZVFWFLSA-N	0	2	438.465	3.056	50	5		IGBALN
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	ZINC000002990751	569434772	/nfs/dbraw/zinc/43/47/72/569434772.db2.gz	ZPCBGWIYNBZPSB-UHFFFAOYSA-N	0	2	433.467	3.196	50	5		IGBALN
CCOc1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000003672088	569456085	/nfs/dbraw/zinc/45/60/85/569456085.db2.gz	WNLAQWLQGDAFBH-PXAZEXFGSA-N	0	2	435.414	3.482	50	5		IGBALN
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000002790633	569583883	/nfs/dbraw/zinc/58/38/83/569583883.db2.gz	NUWWWIZJFLMHMP-UHFFFAOYSA-N	0	2	449.426	3.013	50	5		IGBALN
COc1ccc(-n2c(=O)c3cn[nH]c3nc2SCc2cc([N+](=O)[O-])ccc2O)cc1	ZINC000012541172	523308751	/nfs/dbraw/zinc/30/87/51/523308751.db2.gz	HICJLEWPFQHSMX-UHFFFAOYSA-N	0	2	425.426	3.024	50	5		IGBALN
COc1ccc(-n2c(=O)c3c[nH]nc3nc2SCc2cc([N+](=O)[O-])ccc2O)cc1	ZINC000012541172	523308761	/nfs/dbraw/zinc/30/87/61/523308761.db2.gz	HICJLEWPFQHSMX-UHFFFAOYSA-N	0	2	425.426	3.024	50	5		IGBALN
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2ON=C(c3ccc(Cl)cc3Cl)C2=C1O	ZINC000103999962	557447303	/nfs/dbraw/zinc/44/73/03/557447303.db2.gz	VXWNHYQXRDWVHF-GDBMZVCRSA-N	0	2	436.207	3.203	50	5		IGBALN
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)s1	ZINC000002029756	562925591	/nfs/dbraw/zinc/92/55/91/562925591.db2.gz	RFTBPUSKXJQOCC-UHFFFAOYSA-N	0	2	433.471	3.062	50	5		IGBALN
CCN1C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)C(=C(O)c2cccs2)[C@@]1(O)C(F)(F)F	ZINC000013305483	569312783	/nfs/dbraw/zinc/31/27/83/569312783.db2.gz	MWGHXSNGAOJDSH-CKEIUWERSA-N	0	2	443.403	3.493	50	5		IGBALN
O=C(CSC1=Nc2ccc(Cl)cc2S(=O)(=O)N1)Nc1ccc([N+](=O)[O-])cc1	ZINC000009762006	569566433	/nfs/dbraw/zinc/56/64/33/569566433.db2.gz	WXYYFTKILTXMQY-UHFFFAOYSA-N	0	2	426.863	3.090	50	5		IGBALN
CCOC(=O)c1cc(-c2ccc(OC)c(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)c2)on1	ZINC000020985137	521424997	/nfs/dbraw/zinc/42/49/97/521424997.db2.gz	IVFKNCQJOKTMRH-UHFFFAOYSA-N	0	2	447.425	3.236	50	5		IGBALN
Cc1nn(-c2ccccc2)c(C)c1NS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCCO2	ZINC000032895566	556515161	/nfs/dbraw/zinc/51/51/61/556515161.db2.gz	QZMWCRPMPGZYAC-UHFFFAOYSA-N	0	2	444.469	3.359	50	5		IGBALN
CN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F	ZINC000004162495	569460547	/nfs/dbraw/zinc/46/05/47/569460547.db2.gz	MDFXIAAFEUNZRD-IOASZLSFSA-N	0	2	429.376	3.102	50	5		IGBALN
CN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2cccs2)[C@@]1(O)C(F)(F)F	ZINC000012139921	523720247	/nfs/dbraw/zinc/72/02/47/523720247.db2.gz	MDFXIAAFEUNZRD-XJKCOSOUSA-N	0	2	429.376	3.102	50	5		IGBALN
CCN1C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F	ZINC000033773421	556632313	/nfs/dbraw/zinc/63/23/13/556632313.db2.gz	MWGHXSNGAOJDSH-VBQJREDUSA-N	0	2	443.403	3.493	50	5		IGBALN
COc1ccc(C(=O)Nc2cccc(S(=O)(=O)Nc3nccs3)c2)cc1[N+](=O)[O-]	ZINC000072313748	556694141	/nfs/dbraw/zinc/69/41/41/556694141.db2.gz	HVDPROKKLCXHBT-UHFFFAOYSA-N	0	2	434.455	3.113	50	5		IGBALN
CCc1nnc(NS(=O)(=O)c2ccc(Nc3ccc4nonc4c3[N+](=O)[O-])cc2)s1	ZINC000008816206	562964419	/nfs/dbraw/zinc/96/44/19/562964419.db2.gz	FOJWRYINWRLRHY-UHFFFAOYSA-N	0	2	447.458	3.089	50	5		IGBALN
CCOc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000003672091	569456076	/nfs/dbraw/zinc/45/60/76/569456076.db2.gz	WNLAQWLQGDAFBH-YVEFUNNKSA-N	0	2	435.414	3.482	50	5		IGBALN
CN1C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F	ZINC000004009103	569458035	/nfs/dbraw/zinc/45/80/35/569458035.db2.gz	VBOPKTYHIIMLBP-IOASZLSFSA-N	0	2	429.376	3.102	50	5		IGBALN
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1	ZINC000009714635	562975863	/nfs/dbraw/zinc/97/58/63/562975863.db2.gz	FCGJYSVIULRVTI-UHFFFAOYSA-N	0	2	425.470	3.453	50	5		IGBALN
O=C(CSC1=Nc2ccc(Cl)cc2S(=O)(=O)N1)Nc1cccc([N+](=O)[O-])c1	ZINC000009762004	569566453	/nfs/dbraw/zinc/56/64/53/569566453.db2.gz	DXRCWXZFAXKRRG-UHFFFAOYSA-N	0	2	426.863	3.090	50	5		IGBALN
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)nc(C)n1	ZINC000001770345	562924621	/nfs/dbraw/zinc/92/46/21/562924621.db2.gz	UTTFFGLHWOZDSX-UHFFFAOYSA-N	0	2	427.442	3.055	50	5		IGBALN
Cc1cc2nc3s/c(=C\c4cc(Br)cc([N+](=O)[O-])c4O)c(=O)n3c2cc1C	ZINC000016675971	568937265	/nfs/dbraw/zinc/93/72/65/568937265.db2.gz	FRGPQJJGHPQAJO-UUASQNMZSA-N	0	2	446.282	3.450	50	5		IGBALN
COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1	ZINC000019645801	569324826	/nfs/dbraw/zinc/32/48/26/569324826.db2.gz	WQDJHTXLCBVXMN-UHFFFAOYSA-N	0	2	447.429	3.345	50	5		IGBALN
CN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F	ZINC000002502276	569406113	/nfs/dbraw/zinc/40/61/13/569406113.db2.gz	MDFXIAAFEUNZRD-ZENOOKHLSA-N	0	2	429.376	3.102	50	5		IGBALN
COC(=O)Cn1cc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)c2cc([N+](=O)[O-])ccc21	ZINC000020558026	523400683	/nfs/dbraw/zinc/40/06/83/523400683.db2.gz	YLYSGXFKGVVKCB-UHFFFAOYSA-N	0	2	437.861	3.485	50	5		IGBALN
O=C(c1cnn(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1)c1cc(Cl)ccc1O	ZINC000014197580	557316766	/nfs/dbraw/zinc/31/67/66/557316766.db2.gz	HVIRKBTXLVLZCA-UHFFFAOYSA-N	0	2	442.236	3.272	50	5		IGBALN
CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccccc1F	ZINC000006600657	568935631	/nfs/dbraw/zinc/93/56/31/568935631.db2.gz	IXWXROPKLXCRBQ-VQHVLOKHSA-N	0	2	427.388	3.259	50	5		IGBALN
O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(F)cc2F)cc1I	ZINC000170617417	569147374	/nfs/dbraw/zinc/14/73/74/569147374.db2.gz	MMHPOTBLCNDHFF-UHFFFAOYSA-N	0	2	440.165	3.278	50	5		IGBALN
CCOc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000003672090	569456054	/nfs/dbraw/zinc/45/60/54/569456054.db2.gz	WNLAQWLQGDAFBH-SJCJKPOMSA-N	0	2	435.414	3.482	50	5		IGBALN
CCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F	ZINC000009090458	569501075	/nfs/dbraw/zinc/50/10/75/569501075.db2.gz	YGBSZBCWOIIVII-CPUCHLNUSA-N	0	2	443.403	3.493	50	5		IGBALN
COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1	ZINC000030840528	569449420	/nfs/dbraw/zinc/44/94/20/569449420.db2.gz	KCINRYSZUIFVEG-YWEYNIOJSA-N	0	2	429.816	3.383	50	5		IGBALN
CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccccc1F	ZINC000030840513	569449456	/nfs/dbraw/zinc/44/94/56/569449456.db2.gz	IXWXROPKLXCRBQ-CLFYSBASSA-N	0	2	427.388	3.259	50	5		IGBALN
Cc1[nH+]ccn1-c1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2Br)cn1	ZINC000089735882	527377249	/nfs/dbraw/zinc/37/72/49/527377249.db2.gz	FNGMMHPDCQVXAP-UHFFFAOYSA-N	0	2	438.263	3.047	50	5		IGBALN
CCCCn1c(=O)c(C2=NN(C(=O)CC)[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(O)[nH]c1=S	ZINC000101765869	557295536	/nfs/dbraw/zinc/29/55/36/557295536.db2.gz	BPQUPNVPVKEIRL-OAHLLOKOSA-N	0	2	445.501	3.407	50	5		IGBALN
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2)s1	ZINC000001747055	562924561	/nfs/dbraw/zinc/92/45/61/562924561.db2.gz	QUWQKTVQYYQGTB-UHFFFAOYSA-N	0	2	439.500	3.123	50	5		IGBALN
CCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2cccs2)[C@@]1(O)C(F)(F)F	ZINC000015906645	568858284	/nfs/dbraw/zinc/85/82/84/568858284.db2.gz	YGBSZBCWOIIVII-JJRVBVJISA-N	0	2	443.403	3.493	50	5		IGBALN
O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c1	ZINC000036379971	563093716	/nfs/dbraw/zinc/09/37/16/563093716.db2.gz	BFJXGNDCJKJBPA-UHFFFAOYSA-N	0	2	438.352	3.419	50	5		IGBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCCS2	ZINC000064952096	568997375	/nfs/dbraw/zinc/99/73/75/568997375.db2.gz	FHZYOJDJXNRUTM-UHFFFAOYSA-N	0	2	437.499	3.253	50	5		IGBALN
CCN1C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)C(=C(O)c2cccs2)[C@@]1(O)C(F)(F)F	ZINC000013305479	569312824	/nfs/dbraw/zinc/31/28/24/569312824.db2.gz	MWGHXSNGAOJDSH-JJRVBVJISA-N	0	2	443.403	3.493	50	5		IGBALN
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2)nc(C)n1	ZINC000003277417	562933622	/nfs/dbraw/zinc/93/36/22/562933622.db2.gz	HEUPJLHGYWGTAY-UHFFFAOYSA-N	0	2	433.471	3.116	50	5		IGBALN
CCOC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)cc1	ZINC000078902620	569320139	/nfs/dbraw/zinc/32/01/39/569320139.db2.gz	UEJRSWVXUCNPRW-UHFFFAOYSA-N	0	2	429.248	3.335	50	5		IGBALN
CCOc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000003672089	569456098	/nfs/dbraw/zinc/45/60/98/569456098.db2.gz	WNLAQWLQGDAFBH-SJKOYZFVSA-N	0	2	435.414	3.482	50	5		IGBALN
CCOC(=O)C1C(c2ccccc2)=NC(=O)N[C@@H]1c1cc(OCC)c(O)c([N+](=O)[O-])c1	ZINC000013154030	562985559	/nfs/dbraw/zinc/98/55/59/562985559.db2.gz	HQNDPERTIHRBAF-GOSISDBHSA-N	0	2	427.413	3.027	50	5		IGBALN
CCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2cccs2)[C@@]1(O)C(F)(F)F	ZINC000015906646	568858349	/nfs/dbraw/zinc/85/83/49/568858349.db2.gz	YGBSZBCWOIIVII-CKEIUWERSA-N	0	2	443.403	3.493	50	5		IGBALN
COc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCCS2	ZINC000064952052	568997266	/nfs/dbraw/zinc/99/72/66/568997266.db2.gz	MUAFSIBTKFBLPY-UHFFFAOYSA-N	0	2	437.499	3.253	50	5		IGBALN
COc1ccc(NC(C)=O)c(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)c1	ZINC000078902688	569320149	/nfs/dbraw/zinc/32/01/49/569320149.db2.gz	SWYMUFNFYTYJAP-UHFFFAOYSA-N	0	2	444.263	3.125	50	5		IGBALN
CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccc(F)cc1	ZINC000009234594	569294497	/nfs/dbraw/zinc/29/44/97/569294497.db2.gz	PSFFETLGKAMQBE-WEVVVXLNSA-N	0	2	427.388	3.259	50	5		IGBALN
O=C(CSc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1)Nc1ccc([N+](=O)[O-])cc1	ZINC000012348475	527085289	/nfs/dbraw/zinc/08/52/89/527085289.db2.gz	ZTUSEFCUULOYMH-UHFFFAOYSA-N	0	2	431.861	3.048	50	5		IGBALN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ncn(Cc3ccc(Cl)c(Cl)c3)n2)c1	ZINC000014251008	557329813	/nfs/dbraw/zinc/32/98/13/557329813.db2.gz	WVYVOHJQIRUBIV-UHFFFAOYSA-N	0	2	428.257	3.342	50	5		IGBALN
CCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F	ZINC000009090460	569501025	/nfs/dbraw/zinc/50/10/25/569501025.db2.gz	YGBSZBCWOIIVII-VBQJREDUSA-N	0	2	443.403	3.493	50	5		IGBALN
CN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2cccs2)[C@@]1(O)C(F)(F)F	ZINC000012139919	523720317	/nfs/dbraw/zinc/72/03/17/523720317.db2.gz	MDFXIAAFEUNZRD-WOSRLPQWSA-N	0	2	429.376	3.102	50	5		IGBALN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(OCc3ccccc3)c(Br)c2)[nH]1	ZINC000009234655	569294596	/nfs/dbraw/zinc/29/45/96/569294596.db2.gz	PGHZLOLSSYIAHA-SOFGYWHQSA-N	0	2	444.241	3.483	50	5		IGBALN
Cc1cc(N2CCCC2)ccc1NS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCCO2	ZINC000032895495	556515203	/nfs/dbraw/zinc/51/52/03/556515203.db2.gz	BACLNCYTYHOGFQ-UHFFFAOYSA-N	0	2	433.486	3.466	50	5		IGBALN
CCN1C(=O)N[C@H](c2ccccc2[N+](=O)[O-])C(=C(O)c2cccs2)[C@@]1(O)C(F)(F)F	ZINC000013305502	569312818	/nfs/dbraw/zinc/31/28/18/569312818.db2.gz	OGZZUZJQCUFIAQ-CKEIUWERSA-N	0	2	443.403	3.493	50	5		IGBALN
O=[N+]([O-])c1cnn(Cc2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)c1	ZINC000002731344	569419399	/nfs/dbraw/zinc/41/93/99/569419399.db2.gz	AVDSNIQODCCSJS-UHFFFAOYSA-N	0	2	434.844	3.472	50	5		IGBALN
COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1	ZINC000009234638	569294513	/nfs/dbraw/zinc/29/45/13/569294513.db2.gz	KCINRYSZUIFVEG-XBXARRHUSA-N	0	2	429.816	3.383	50	5		IGBALN
O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1cccc([N+](=O)[O-])c1	ZINC000003346605	569447152	/nfs/dbraw/zinc/44/71/52/569447152.db2.gz	RRQOGKVDHQRGLO-UHFFFAOYSA-N	0	2	446.462	3.497	50	5		IGBALN
O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1	ZINC000036020548	527131480	/nfs/dbraw/zinc/13/14/80/527131480.db2.gz	AMTBLIRDJRCJJA-UHFFFAOYSA-N	0	2	438.352	3.419	50	5		IGBALN
CCCCn1c(=O)c(C2=NN(C(C)=O)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(O)[nH]c1=S	ZINC000101455834	557286292	/nfs/dbraw/zinc/28/62/92/557286292.db2.gz	QEYTYXXTLZUJKV-OAHLLOKOSA-N	0	2	431.474	3.017	50	5		IGBALN
CCCCn1c(O)c(C2=NN(C(C)=O)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)[nH]c1=S	ZINC000101455834	557286297	/nfs/dbraw/zinc/28/62/97/557286297.db2.gz	QEYTYXXTLZUJKV-OAHLLOKOSA-N	0	2	431.474	3.017	50	5		IGBALN
CCCCn1c(=O)c(C2=NN(C(C)=O)[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(O)[nH]c1=S	ZINC000101456394	557287215	/nfs/dbraw/zinc/28/72/15/557287215.db2.gz	BHICUTPCROIUEU-HNNXBMFYSA-N	0	2	431.474	3.017	50	5		IGBALN
CCCCn1c(O)c(C2=NN(C(C)=O)[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[nH]c1=S	ZINC000101456394	557287218	/nfs/dbraw/zinc/28/72/18/557287218.db2.gz	BHICUTPCROIUEU-HNNXBMFYSA-N	0	2	431.474	3.017	50	5		IGBALN
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCCC3)nn2)c1	ZINC000009714623	562975813	/nfs/dbraw/zinc/97/58/13/562975813.db2.gz	RTPYDJQLYKNQNH-UHFFFAOYSA-N	0	2	425.470	3.453	50	5		IGBALN
CN1C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F	ZINC000002481070	569404955	/nfs/dbraw/zinc/40/49/55/569404955.db2.gz	VBOPKTYHIIMLBP-ZENOOKHLSA-N	0	2	429.376	3.102	50	5		IGBALN
O=[N+]([O-])c1ccn(Cc2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)n1	ZINC000002731042	569418829	/nfs/dbraw/zinc/41/88/29/569418829.db2.gz	RYPQBNREZPHHSQ-UHFFFAOYSA-N	0	2	434.844	3.472	50	5		IGBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H](C)C2)c1	ZINC000009715841	569563161	/nfs/dbraw/zinc/56/31/61/569563161.db2.gz	SOFABPCHYLDTEM-CQSZACIVSA-N	0	2	433.486	3.276	50	5		IGBALN
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)s1	ZINC000001748753	568904391	/nfs/dbraw/zinc/90/43/91/568904391.db2.gz	NJVSQXJQMHECJN-UHFFFAOYSA-N	0	2	433.471	3.062	50	5		IGBALN
O=C1NCCN1c1cccc(NS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)cc2Cl)c1	ZINC000328595917	569317870	/nfs/dbraw/zinc/31/78/70/569317870.db2.gz	KGWCANXXLPGFOJ-UHFFFAOYSA-N	0	2	431.257	3.436	50	5		IGBALN
COc1ccccc1[C@@H](NS(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1noc(C)n1	ZINC000078808811	569319138	/nfs/dbraw/zinc/31/91/38/569319138.db2.gz	ZBUOFIQPLOCUGD-MRXNPFEDSA-N	0	2	438.849	3.016	50	5		IGBALN
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2ON=C(c3ccc(Cl)cc3Cl)C2=C1O	ZINC000101039548	557215302	/nfs/dbraw/zinc/21/53/02/557215302.db2.gz	VXWNHYQXRDWVHF-ZBFHGGJFSA-N	0	2	436.207	3.203	50	5		IGBALN
O=C(Cn1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c2ccccc21)Nc1ccc(F)cc1	ZINC000008741119	562963901	/nfs/dbraw/zinc/96/39/01/562963901.db2.gz	PSDSNDLFWBHJAH-BJMVGYQFSA-N	0	2	449.398	3.287	50	5		IGBALN
Cc1nc2ccccc2c(=O)n1-c1cccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1	ZINC000009707392	569561479	/nfs/dbraw/zinc/56/14/79/569561479.db2.gz	CANDOUJXFGEDKO-UHFFFAOYSA-N	0	2	436.449	3.403	50	5		IGBALN
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2ON=C(c3ccc(Cl)cc3Cl)C2=C1O	ZINC000103999951	557447223	/nfs/dbraw/zinc/44/72/23/557447223.db2.gz	VXWNHYQXRDWVHF-HOCLYGCPSA-N	0	2	436.207	3.203	50	5		IGBALN
CCOC(=O)C1C(c2ccccc2)=NC(=O)N[C@H]1c1cc(OCC)c(O)c([N+](=O)[O-])c1	ZINC000013154031	562985545	/nfs/dbraw/zinc/98/55/45/562985545.db2.gz	HQNDPERTIHRBAF-SFHVURJKSA-N	0	2	427.413	3.027	50	5		IGBALN
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)s1	ZINC000002131812	569184918	/nfs/dbraw/zinc/18/49/18/569184918.db2.gz	JNSYJYGIAYLTMP-UHFFFAOYSA-N	0	2	433.471	3.062	50	5		IGBALN
COc1ccccc1[C@H](NS(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1noc(C)n1	ZINC000078808813	569319171	/nfs/dbraw/zinc/31/91/71/569319171.db2.gz	ZBUOFIQPLOCUGD-INIZCTEOSA-N	0	2	438.849	3.016	50	5		IGBALN
C[NH+]1CCN([C@H](c2sc3nc(-c4ccco4)nn3c2[O-])c2ccc([N+](=O)[O-])cc2)CC1	ZINC000009808355	569569014	/nfs/dbraw/zinc/56/90/14/569569014.db2.gz	UNHKIQDXVIWFMP-INIZCTEOSA-N	0	2	440.485	3.001	50	5		IGBALN
CN1C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)C(=C(O)c2cccs2)[C@@]1(O)C(F)(F)F	ZINC000012139917	523722492	/nfs/dbraw/zinc/72/24/92/523722492.db2.gz	VBOPKTYHIIMLBP-XJKCOSOUSA-N	0	2	429.376	3.102	50	5		IGBALN
COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3O)cc2C1=O	ZINC000013957527	557007234	/nfs/dbraw/zinc/00/72/34/557007234.db2.gz	HWKMLFVGIQGGSG-UHFFFAOYSA-N	0	2	433.376	3.362	50	5		IGBALN
CCCCn1c(=O)c(C2=NN(C(=O)CC)[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(O)[nH]c1=S	ZINC000101765864	557295410	/nfs/dbraw/zinc/29/54/10/557295410.db2.gz	BPQUPNVPVKEIRL-HNNXBMFYSA-N	0	2	445.501	3.407	50	5		IGBALN
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)nc(C)n1	ZINC000001770354	568906088	/nfs/dbraw/zinc/90/60/88/568906088.db2.gz	HJVUEIZYKKLWKN-UHFFFAOYSA-N	0	2	427.442	3.055	50	5		IGBALN
CCN1C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F	ZINC000009086866	569500653	/nfs/dbraw/zinc/50/06/53/569500653.db2.gz	MWGHXSNGAOJDSH-CPUCHLNUSA-N	0	2	443.403	3.493	50	5		IGBALN
O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)c(NS(=O)(=O)c2ccccc2)c1	ZINC000004522171	556411950	/nfs/dbraw/zinc/41/19/50/556411950.db2.gz	DREUHQAQUQXRJL-UHFFFAOYSA-N	0	2	433.467	3.196	50	5		IGBALN
CCCCn1c(=O)c(C2=NN(C(C)=O)[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(O)[nH]c1=S	ZINC000101456397	557287266	/nfs/dbraw/zinc/28/72/66/557287266.db2.gz	BHICUTPCROIUEU-OAHLLOKOSA-N	0	2	431.474	3.017	50	5		IGBALN
CCCCn1c(O)c(C2=NN(C(C)=O)[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[nH]c1=S	ZINC000101456397	557287267	/nfs/dbraw/zinc/28/72/67/557287267.db2.gz	BHICUTPCROIUEU-OAHLLOKOSA-N	0	2	431.474	3.017	50	5		IGBALN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)c1	ZINC000017095329	569172711	/nfs/dbraw/zinc/17/27/11/569172711.db2.gz	NHXLGHIHDBMFJK-UHFFFAOYSA-N	0	2	427.364	3.054	50	5		IGBALN
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C\c3ccc([N+](=O)[O-])cc3)cc2)no1	ZINC000027520332	569218212	/nfs/dbraw/zinc/21/82/12/569218212.db2.gz	MPMUQPDJQXVUJH-WCIBSUBMSA-N	0	2	428.426	3.344	50	5		IGBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)N2CCC[C@H](C)C2)c1	ZINC000009716638	569563240	/nfs/dbraw/zinc/56/32/40/569563240.db2.gz	SOFABPCHYLDTEM-AWEZNQCLSA-N	0	2	433.486	3.276	50	5		IGBALN
Cn1c(O)c(C2=Nc3ccccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)n(C)c1=O	ZINC000101494865	557288796	/nfs/dbraw/zinc/28/87/96/557288796.db2.gz	FTISLHYCKRWTHS-KRWDZBQOSA-N	0	2	438.465	3.056	50	5		IGBALN
O=C(NCCNc1ccccc1[N+](=O)[O-])c1ccc(NS(=O)(=O)c2cccs2)cc1	ZINC000015093183	568644373	/nfs/dbraw/zinc/64/43/73/568644373.db2.gz	AHXDERCQUUISJC-UHFFFAOYSA-N	0	2	446.510	3.299	50	5		IGBALN
O=[N+]([O-])c1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1I	ZINC000225694558	569188636	/nfs/dbraw/zinc/18/86/36/569188636.db2.gz	NLWQGUQAJPVYRS-UHFFFAOYSA-N	0	2	440.165	3.278	50	5		IGBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)NCc2ccccc2)c1	ZINC000003569717	569454200	/nfs/dbraw/zinc/45/42/00/569454200.db2.gz	LWQWTALZJVOISH-UHFFFAOYSA-N	0	2	441.465	3.334	50	5		IGBALN