smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])[C@@H]1[C@H]([N-]C(=O)C(F)(F)F)CCC[N@@H+]1Cc1cc(F)ccc1[N+](=O)[O-]	ZINC000852736716	969289478	/nfs/dbraw/zinc/28/94/78/969289478.db2.gz	NVVUCUUMNZMLDP-PWSUYJOCSA-N	-1	2	393.293	1.830	20	5		GDBDLM
O=C([O-])[C@@H]1[C@H]([N-]C(=O)C(F)(F)F)CCC[N@H+]1Cc1cc(F)ccc1[N+](=O)[O-]	ZINC000852736716	969289483	/nfs/dbraw/zinc/28/94/83/969289483.db2.gz	NVVUCUUMNZMLDP-PWSUYJOCSA-N	-1	2	393.293	1.830	20	5		GDBDLM
Cn1nc(Br)cc1NS(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1	ZINC000794057313	655132035	/nfs/dbraw/zinc/13/20/35/655132035.db2.gz	GHTCWJMNNWETMY-UHFFFAOYSA-N	-1	2	377.176	1.597	20	5		GDBDLM
O=C([O-])[C@H]1[C@H]([N-]C(=O)C(F)(F)F)CCC[N@@H+]1Cc1cc(F)ccc1[N+](=O)[O-]	ZINC000852736717	969289406	/nfs/dbraw/zinc/28/94/06/969289406.db2.gz	NVVUCUUMNZMLDP-ZYHUDNBSSA-N	-1	2	393.293	1.830	20	5		GDBDLM
O=C([O-])[C@H]1[C@H]([N-]C(=O)C(F)(F)F)CCC[N@H+]1Cc1cc(F)ccc1[N+](=O)[O-]	ZINC000852736717	969289414	/nfs/dbraw/zinc/28/94/14/969289414.db2.gz	NVVUCUUMNZMLDP-ZYHUDNBSSA-N	-1	2	393.293	1.830	20	5		GDBDLM
O=C([O-])c1cc(NS(=O)(=O)c2cnn(CC(F)F)c2)cc([N+](=O)[O-])c1	ZINC000547964106	531500757	/nfs/dbraw/zinc/50/07/57/531500757.db2.gz	DLNBTLHYSYODNS-UHFFFAOYSA-N	-1	2	376.297	1.555	20	5		GDBDLM
Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1nnc(CCCC(=O)[O-])s1	ZINC000832905740	602105109	/nfs/dbraw/zinc/10/51/09/602105109.db2.gz	RZCFZJQYYUUDFA-UHFFFAOYSA-N	-1	2	386.411	1.963	20	5		GDBDLM
O=C([O-])NCCc1nc(NS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])no1	ZINC000834245342	605414779	/nfs/dbraw/zinc/41/47/79/605414779.db2.gz	QFJJSTVKENFUKQ-UHFFFAOYSA-N	-1	2	391.749	1.242	20	5		GDBDLM
O=[N+]([O-])c1ccc([C@H](O)C[N@@H+]2CCO[C@H](c3cccc(-c4nn[nH]n4)c3)C2)cc1	ZINC000826498381	948413345	/nfs/dbraw/zinc/41/33/45/948413345.db2.gz	SFUYEQJNICDPDY-MSOLQXFVSA-N	-1	2	396.407	1.882	20	5		GDBDLM
O=[N+]([O-])c1ccc([C@@H](O)C[N@@H+]2CCO[C@H](c3cccc(-c4nn[nH]n4)c3)C2)cc1	ZINC000826498383	948414267	/nfs/dbraw/zinc/41/42/67/948414267.db2.gz	SFUYEQJNICDPDY-ROUUACIJSA-N	-1	2	396.407	1.882	20	5		GDBDLM
O=C([O-])[C@@H]1[C@H](NC(=O)C(F)(F)F)CCCN1Cc1cccc([N+](=O)[O-])c1	ZINC000852738474	955849032	/nfs/dbraw/zinc/84/90/32/955849032.db2.gz	ZLEJYZJNDMGDFN-NEPJUHHUSA-N	-1	2	375.303	1.691	20	5		GDBDLM
O=C([O-])[C@@H]1[C@@H](NC(=O)C(F)(F)F)CCCN1Cc1ccccc1[N+](=O)[O-]	ZINC000852737535	969291694	/nfs/dbraw/zinc/29/16/94/969291694.db2.gz	TZYUZJSMCQHQOO-JQWIXIFHSA-N	-1	2	375.303	1.691	20	5		GDBDLM
O=C([O-])c1ccncc1NS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2	ZINC000740248925	600515282	/nfs/dbraw/zinc/51/52/82/600515282.db2.gz	LWNGBLLTIBJGSH-UHFFFAOYSA-N	-1	2	381.322	1.260	20	5		GDBDLM
COc1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2C(=O)[O-])cccc1C(N)=O	ZINC000833727204	605331339	/nfs/dbraw/zinc/33/13/39/605331339.db2.gz	PFSSOBYOTNGWCG-UHFFFAOYSA-N	-1	2	395.349	1.201	20	5		GDBDLM
O=[N+]([O-])c1cc(F)c(S(=O)(=O)NC[C@@H]2C[N@@H+]3CCC[C@@H]3CO2)cc1Cl	ZINC000367720422	531856462	/nfs/dbraw/zinc/85/64/62/531856462.db2.gz	LIUGMYVXKBASHE-NXEZZACHSA-N	-1	2	393.824	1.529	20	5		GDBDLM
O=C([O-])[C@@H]1[C@@H](NC(=O)C(F)(F)F)CCCN1Cc1c(F)cccc1[N+](=O)[O-]	ZINC000852734809	955843688	/nfs/dbraw/zinc/84/36/88/955843688.db2.gz	DJIKRXKDIKDOER-JQWIXIFHSA-N	-1	2	393.293	1.830	20	5		GDBDLM
CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cnn(C(C)(C)C(=O)[O-])c1	ZINC001597563572	988315528	/nfs/dbraw/zinc/31/55/28/988315528.db2.gz	PEAAMMUJHXIACA-UHFFFAOYSA-N	-1	2	382.398	1.974	20	5		GDBDLM
Cc1cc(S(=O)(=O)Nc2nnc(CCCC(=O)[O-])s2)ccc1[N+](=O)[O-]	ZINC000832904401	602104858	/nfs/dbraw/zinc/10/48/58/602104858.db2.gz	LPKLNXKFPUXZCO-UHFFFAOYSA-N	-1	2	386.411	1.963	20	5		GDBDLM
COc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])c(C)n2)c(CC(=O)[O-])c1	ZINC001599617602	994037230	/nfs/dbraw/zinc/03/72/30/994037230.db2.gz	BHKHESPFIMQUDU-UHFFFAOYSA-N	-1	2	381.366	1.735	20	5		GDBDLM
Cc1c([N+](=O)[O-])cc(C(=O)[O-])cc1S(=O)(=O)Nc1cnn(C(F)F)c1	ZINC000463799189	647565905	/nfs/dbraw/zinc/56/59/05/647565905.db2.gz	PFQUTMNBFRHFFJ-UHFFFAOYSA-N	-1	2	376.297	1.994	20	5		GDBDLM
O=C([O-])c1c(NS(=O)(=O)c2cnn(CC(F)F)c2)cccc1[N+](=O)[O-]	ZINC000547964775	531501346	/nfs/dbraw/zinc/50/13/46/531501346.db2.gz	IYBQZKOTMGYHAY-UHFFFAOYSA-N	-1	2	376.297	1.555	20	5		GDBDLM
COC(=O)c1sc(C(=O)[O-])cc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000737718541	599814893	/nfs/dbraw/zinc/81/48/93/599814893.db2.gz	UJECDYYBSVEGCZ-UHFFFAOYSA-N	-1	2	386.363	1.942	20	5		GDBDLM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1nnc(CCCC(=O)[O-])s1	ZINC000832958410	602105988	/nfs/dbraw/zinc/10/59/88/602105988.db2.gz	COUZEMMFCKWIGV-UHFFFAOYSA-N	-1	2	386.411	1.963	20	5		GDBDLM
O=C([O-])N[C@H]1CCc2ncc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2C1	ZINC000834193841	606080172	/nfs/dbraw/zinc/08/01/72/606080172.db2.gz	NKYYYOOFNVUQRY-NSHDSACASA-N	-1	2	392.393	1.916	20	5		GDBDLM
O=C([O-])[C@@H]1[C@H](NC(=O)C(F)(F)F)CCCN1Cc1c(F)cccc1[N+](=O)[O-]	ZINC000852734810	955843986	/nfs/dbraw/zinc/84/39/86/955843986.db2.gz	DJIKRXKDIKDOER-PWSUYJOCSA-N	-1	2	393.293	1.830	20	5		GDBDLM
O=C([O-])[C@H]1[C@H](NC(=O)C(F)(F)F)CCCN1Cc1ccccc1[N+](=O)[O-]	ZINC000852737537	969291365	/nfs/dbraw/zinc/29/13/65/969291365.db2.gz	TZYUZJSMCQHQOO-ZYHUDNBSSA-N	-1	2	375.303	1.691	20	5		GDBDLM
COc1cc(S(=O)(=O)Nc2nc(CCC(=O)[O-])cs2)ccc1[N+](=O)[O-]	ZINC000832097894	604624141	/nfs/dbraw/zinc/62/41/41/604624141.db2.gz	PPEQZDASDQFMME-UHFFFAOYSA-N	-1	2	387.395	1.878	20	5		GDBDLM
COC(=O)c1sccc1S(=O)(=O)Nc1cc(C(=O)[O-])cc([N+](=O)[O-])c1	ZINC000484544604	531420430	/nfs/dbraw/zinc/42/04/30/531420430.db2.gz	VBSGYXDBWOUYBJ-UHFFFAOYSA-N	-1	2	386.363	1.942	20	5		GDBDLM
O=C([O-])[C@@H]1[C@@H](NC(=O)C(F)(F)F)CCCN1Cc1cccc([N+](=O)[O-])c1	ZINC000852738479	955853138	/nfs/dbraw/zinc/85/31/38/955853138.db2.gz	ZLEJYZJNDMGDFN-RYUDHWBXSA-N	-1	2	375.303	1.691	20	5		GDBDLM
Cc1ncsc1[C@H](NS(=O)(=O)c1c(F)cccc1[N+](=O)[O-])C(=O)[O-]	ZINC000527301161	531321382	/nfs/dbraw/zinc/32/13/82/531321382.db2.gz	NJYZFJOZQJUKLN-VIFPVBQESA-N	-1	2	375.359	1.603	20	5		GDBDLM
COC[C@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[nH]n1)c1ccco1	ZINC000826151751	607659215	/nfs/dbraw/zinc/65/92/15/607659215.db2.gz	IWFJKGVEOIVGHX-VIFPVBQESA-N	-1	2	394.369	1.034	20	5		GDBDLM
O=C([O-])N1CCc2ncc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2C1	ZINC000834120226	605877831	/nfs/dbraw/zinc/87/78/31/605877831.db2.gz	KDCOXIOIWGXTIT-UHFFFAOYSA-N	-1	2	378.366	1.827	20	5		GDBDLM
COc1ccc(S(=O)(=O)Nc2nc(CCC(=O)[O-])cs2)cc1[N+](=O)[O-]	ZINC000832468995	604625145	/nfs/dbraw/zinc/62/51/45/604625145.db2.gz	ZLAGNWISSGVEMX-UHFFFAOYSA-N	-1	2	387.395	1.878	20	5		GDBDLM
Cc1ccc(CN2CCC[C@@H](NC(=O)C(F)(F)F)[C@H]2C(=O)[O-])cc1[N+](=O)[O-]	ZINC001594360293	958442117	/nfs/dbraw/zinc/44/21/17/958442117.db2.gz	SUZVXNVMIFSTEQ-YPMHNXCESA-N	-1	2	389.330	1.999	20	5		GDBDLM
Cc1nc(CNS(=O)(=O)c2c(F)cccc2[N+](=O)[O-])sc1C(=O)[O-]	ZINC000326534312	532078064	/nfs/dbraw/zinc/07/80/64/532078064.db2.gz	IMQNRKJJVMWZBD-UHFFFAOYSA-N	-1	2	375.359	1.676	20	5		GDBDLM
O=C([O-])N[C@@H]1CCc2ncc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2C1	ZINC000834192482	606079625	/nfs/dbraw/zinc/07/96/25/606079625.db2.gz	DYVSQBNTFBEKIA-LLVKDONJSA-N	-1	2	392.393	1.916	20	5		GDBDLM
CCn1cc(S(=O)(=O)NN=c2c(F)c(F)[n-]c(F)c2F)c([N+](=O)[O-])n1	ZINC000756929656	655029812	/nfs/dbraw/zinc/02/98/12/655029812.db2.gz	JURHOYGWRKDYAZ-UHFFFAOYSA-N	-1	2	384.271	1.068	20	5		GDBDLM
COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1nc(CCC(=O)[O-])cs1	ZINC000832097569	604622174	/nfs/dbraw/zinc/62/21/74/604622174.db2.gz	HGYSVBDZADLXLO-UHFFFAOYSA-N	-1	2	387.395	1.878	20	5		GDBDLM
O=[N+]([O-])c1ccc([C@H](O)C[N@@H+]2CCO[C@@H](c3cccc(-c4nn[nH]n4)c3)C2)cc1	ZINC000826498382	948413115	/nfs/dbraw/zinc/41/31/15/948413115.db2.gz	SFUYEQJNICDPDY-QZTJIDSGSA-N	-1	2	396.407	1.882	20	5		GDBDLM
O=C([O-])c1ccc(S(=O)(=O)Nc2nc3c(s2)COCC3)c([N+](=O)[O-])c1	ZINC000740187524	600473394	/nfs/dbraw/zinc/47/33/94/600473394.db2.gz	PFKOLZQJVYCWCA-UHFFFAOYSA-N	-1	2	385.379	1.623	20	5		GDBDLM
O=C([O-])[C@H]1[C@@H](NC(=O)C(F)(F)F)CCCN1C(=O)c1csc([N+](=O)[O-])c1	ZINC000851704682	969288544	/nfs/dbraw/zinc/28/85/44/969288544.db2.gz	ZFSOZAWLCJIRJR-IONNQARKSA-N	-1	2	395.315	1.393	20	5		GDBDLM
Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Nc1nnc(CCCC(=O)[O-])s1	ZINC000832856313	602105275	/nfs/dbraw/zinc/10/52/75/602105275.db2.gz	PHIIYEDBKPPJTL-UHFFFAOYSA-N	-1	2	386.411	1.963	20	5		GDBDLM
O=C([O-])CNC(=O)c1ccc(NS(=O)(=O)c2csc([N+](=O)[O-])c2)cc1	ZINC000768867326	654438426	/nfs/dbraw/zinc/43/84/26/654438426.db2.gz	QDCWGYQXOFDYLD-UHFFFAOYSA-N	-1	2	385.379	1.272	20	5		GDBDLM
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1nc(CCC(=O)[O-])cs1	ZINC000832481589	604625476	/nfs/dbraw/zinc/62/54/76/604625476.db2.gz	LUTILNRTJRZZFX-UHFFFAOYSA-N	-1	2	387.395	1.878	20	5		GDBDLM
Cc1ccc(CN2CCC[C@H](NC(=O)C(F)(F)F)[C@H]2C(=O)[O-])cc1[N+](=O)[O-]	ZINC001594360224	958442394	/nfs/dbraw/zinc/44/23/94/958442394.db2.gz	SUZVXNVMIFSTEQ-AAEUAGOBSA-N	-1	2	389.330	1.999	20	5		GDBDLM
Cc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)Nc1nnc(CCC(=O)[O-])s1	ZINC000832905439	602103622	/nfs/dbraw/zinc/10/36/22/602103622.db2.gz	LKKBMLWOIZDFHJ-UHFFFAOYSA-N	-1	2	386.411	1.881	20	5		GDBDLM
O=[N+]([O-])c1ccc([C@@H](O)C[N@@H+]2CCO[C@@H](c3cccc(-c4nn[nH]n4)c3)C2)cc1	ZINC000826498384	948413468	/nfs/dbraw/zinc/41/34/68/948413468.db2.gz	SFUYEQJNICDPDY-ZWKOTPCHSA-N	-1	2	396.407	1.882	20	5		GDBDLM
COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccc(OCC(=O)[O-])cc1	ZINC001599462166	998291760	/nfs/dbraw/zinc/29/17/60/998291760.db2.gz	RCAKTRKARSNFJA-UHFFFAOYSA-N	-1	2	382.350	1.868	20	5		GDBDLM
Cc1cc(Cl)c(S(=O)(=O)Nc2ncn(CC(=O)[O-])n2)cc1[N+](=O)[O-]	ZINC000832885974	601501289	/nfs/dbraw/zinc/50/12/89/601501289.db2.gz	UXUXOMJJVFTQOV-UHFFFAOYSA-N	-1	2	375.750	1.034	20	5		GDBDLM
Cc1ccc(S(=O)(=O)Nc2nnc(CCCC(=O)[O-])s2)cc1[N+](=O)[O-]	ZINC000832956679	602105801	/nfs/dbraw/zinc/10/58/01/602105801.db2.gz	QYPRJEYVQFXJEZ-UHFFFAOYSA-N	-1	2	386.411	1.963	20	5		GDBDLM
O=C([O-])N[C@@H]1CCc2ncc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2C1	ZINC000834193833	606080243	/nfs/dbraw/zinc/08/02/43/606080243.db2.gz	NKYYYOOFNVUQRY-LLVKDONJSA-N	-1	2	392.393	1.916	20	5		GDBDLM
O=C([O-])[C@@H]1[C@H](NC(=O)C(F)(F)F)CCCN1C(=O)c1csc([N+](=O)[O-])c1	ZINC000851704680	969288167	/nfs/dbraw/zinc/28/81/67/969288167.db2.gz	ZFSOZAWLCJIRJR-APPZFPTMSA-N	-1	2	395.315	1.393	20	5		GDBDLM
O=C([O-])c1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cnn(CC(F)F)c1	ZINC000547963375	531501560	/nfs/dbraw/zinc/50/15/60/531501560.db2.gz	FJIKXLCPLLNRIB-UHFFFAOYSA-N	-1	2	376.297	1.555	20	5		GDBDLM
COc1ccc(S(=O)(=O)Nc2nc(CCC(=O)[O-])cs2)c([N+](=O)[O-])c1	ZINC000832468832	604624157	/nfs/dbraw/zinc/62/41/57/604624157.db2.gz	QGHWCTAHGVPIRT-UHFFFAOYSA-N	-1	2	387.395	1.878	20	5		GDBDLM
Cc1ccc([N+](=O)[O-])c(S(=O)(=O)Nc2noc(CCNC(=O)[O-])n2)c1C	ZINC000833907543	605413102	/nfs/dbraw/zinc/41/31/02/605413102.db2.gz	LSEYIVPIOXRPRC-UHFFFAOYSA-N	-1	2	385.358	1.206	20	5		GDBDLM
COC(=O)c1sccc1NS(=O)(=O)c1cc(C(=O)[O-])cc([N+](=O)[O-])c1	ZINC000432203326	532280640	/nfs/dbraw/zinc/28/06/40/532280640.db2.gz	TZUIHNTVSBUGQN-UHFFFAOYSA-N	-1	2	386.363	1.942	20	5		GDBDLM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cc(O)cc(F)c2)c1-c1nn[nH]n1	ZINC000826500008	608492608	/nfs/dbraw/zinc/49/26/08/608492608.db2.gz	HUDDJQAHPKLJOD-UHFFFAOYSA-N	-1	2	380.317	1.420	20	5		GDBDLM
O=C([O-])[C@@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCC[N@@H+]1Cc1cc(F)ccc1[N+](=O)[O-]	ZINC000852736715	969289216	/nfs/dbraw/zinc/28/92/16/969289216.db2.gz	NVVUCUUMNZMLDP-JQWIXIFHSA-N	-1	2	393.293	1.830	20	5		GDBDLM
O=C([O-])[C@@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCC[N@H+]1Cc1cc(F)ccc1[N+](=O)[O-]	ZINC000852736715	969289223	/nfs/dbraw/zinc/28/92/23/969289223.db2.gz	NVVUCUUMNZMLDP-JQWIXIFHSA-N	-1	2	393.293	1.830	20	5		GDBDLM
Cc1ccc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2[N+](=O)[O-])cc1C(N)=O	ZINC000738632873	600099903	/nfs/dbraw/zinc/09/99/03/600099903.db2.gz	OKKCGFPXXYUKRB-UHFFFAOYSA-N	-1	2	379.350	1.501	20	5		GDBDLM
O=C([O-])N1CCc2nc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])sc2C1	ZINC000740530310	601977334	/nfs/dbraw/zinc/97/73/34/601977334.db2.gz	OZRIGPIHQSQASW-UHFFFAOYSA-N	-1	2	384.395	1.888	20	5		GDBDLM
Cc1ncsc1[C@@H](NS(=O)(=O)c1c(F)cccc1[N+](=O)[O-])C(=O)[O-]	ZINC000527301160	531321427	/nfs/dbraw/zinc/32/14/27/531321427.db2.gz	NJYZFJOZQJUKLN-SECBINFHSA-N	-1	2	375.359	1.603	20	5		GDBDLM
Cc1noc2ncc(NS(=O)(=O)c3ccc(C(=O)[O-])cc3[N+](=O)[O-])cc12	ZINC000833023614	600685675	/nfs/dbraw/zinc/68/56/75/600685675.db2.gz	HIWAOGOMNOJFAY-UHFFFAOYSA-N	-1	2	378.322	1.938	20	5		GDBDLM
COC(=O)c1ccccc1S(=O)(=O)Nc1cc(C(=O)[O-])cc([N+](=O)[O-])c1	ZINC000485200129	600688792	/nfs/dbraw/zinc/68/87/92/600688792.db2.gz	DEPJRHKAUQDAIA-UHFFFAOYSA-N	-1	2	380.334	1.880	20	5		GDBDLM
O=C([O-])c1cc(NS(=O)(=O)c2cccc3c2OCCO3)cc([N+](=O)[O-])c1	ZINC000485226547	600689023	/nfs/dbraw/zinc/68/90/23/600689023.db2.gz	XPMPRQCWDATBHX-UHFFFAOYSA-N	-1	2	380.334	1.865	20	5		GDBDLM
COC[C@@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[nH]n1)c1ccco1	ZINC000826151750	607659121	/nfs/dbraw/zinc/65/91/21/607659121.db2.gz	IWFJKGVEOIVGHX-SECBINFHSA-N	-1	2	394.369	1.034	20	5		GDBDLM
O=C([O-])N1CCc2ncc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2C1	ZINC000834119142	605878116	/nfs/dbraw/zinc/87/81/16/605878116.db2.gz	BUCLLGXPJQZTMM-UHFFFAOYSA-N	-1	2	378.366	1.827	20	5		GDBDLM
COC(=O)c1ccc(S(=O)(=O)Nc2cc(C)[nH]c2C(=O)[O-])c([N+](=O)[O-])c1	ZINC000737702564	600255065	/nfs/dbraw/zinc/25/50/65/600255065.db2.gz	OWSPBVVMNMVGSF-UHFFFAOYSA-N	-1	2	383.338	1.517	20	5		GDBDLM
O=[N+]([O-])c1cc(F)c(S(=O)(=O)NC[C@@H]2C[N@@H+]3CCC[C@H]3CO2)cc1Cl	ZINC000367720424	531856497	/nfs/dbraw/zinc/85/64/97/531856497.db2.gz	LIUGMYVXKBASHE-VHSXEESVSA-N	-1	2	393.824	1.529	20	5		GDBDLM
O=C([O-])NCCc1nc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)no1	ZINC000834245884	605414622	/nfs/dbraw/zinc/41/46/22/605414622.db2.gz	VCQDIYXOSZXYCS-UHFFFAOYSA-N	-1	2	391.749	1.242	20	5		GDBDLM
COC(=O)c1sccc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1C(=O)[O-]	ZINC000548224946	531504868	/nfs/dbraw/zinc/50/48/68/531504868.db2.gz	ILCOLUSRHWHRSC-UHFFFAOYSA-N	-1	2	386.363	1.942	20	5		GDBDLM
O=C([O-])[C@H]1[C@H](NC(=O)C(F)(F)F)CCCN1Cc1cccc([N+](=O)[O-])c1	ZINC000852738481	955854176	/nfs/dbraw/zinc/85/41/76/955854176.db2.gz	ZLEJYZJNDMGDFN-VXGBXAGGSA-N	-1	2	375.303	1.691	20	5		GDBDLM
CN1CCOc2ccc(NS(=O)(=O)c3ccc(C(=O)[O-])cc3[N+](=O)[O-])cc21	ZINC000830966319	601362736	/nfs/dbraw/zinc/36/27/36/601362736.db2.gz	ZXFSIOLAVHMRBD-UHFFFAOYSA-N	-1	2	393.377	1.922	20	5		GDBDLM
O=C([O-])[C@@H]1[C@H](NC(=O)C(F)(F)F)CCCN1Cc1ccccc1[N+](=O)[O-]	ZINC000852737536	969291113	/nfs/dbraw/zinc/29/11/13/969291113.db2.gz	TZYUZJSMCQHQOO-PWSUYJOCSA-N	-1	2	375.303	1.691	20	5		GDBDLM
COCc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cnc(C)c(C(=O)[O-])c1	ZINC001599291274	997068087	/nfs/dbraw/zinc/06/80/87/997068087.db2.gz	SEYZAJDEESYYLY-UHFFFAOYSA-N	-1	2	381.366	1.944	20	5		GDBDLM
COC(=O)c1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])cc([N+](=O)[O-])c2)s1	ZINC000484541479	531420503	/nfs/dbraw/zinc/42/05/03/531420503.db2.gz	GJFGTCQOESCTJD-UHFFFAOYSA-N	-1	2	386.363	1.942	20	5		GDBDLM
COCC[N@H+](C)CCNS(=O)(=O)c1c(Cl)ccc([N+](=O)[O-])c1Cl	ZINC000295236217	531546148	/nfs/dbraw/zinc/54/61/48/531546148.db2.gz	ZSAQQOSSDUAOEV-UHFFFAOYSA-N	-1	2	386.257	1.758	20	5		GDBDLM
O=[N+]([O-])c1cc(F)c(S(=O)(=O)NC[C@H]2C[N@@H+]3CCC[C@@H]3CO2)cc1Cl	ZINC000367720425	531857122	/nfs/dbraw/zinc/85/71/22/531857122.db2.gz	LIUGMYVXKBASHE-ZJUUUORDSA-N	-1	2	393.824	1.529	20	5		GDBDLM
O=C([O-])N1CCc2nc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)sc2C1	ZINC000740529372	601977643	/nfs/dbraw/zinc/97/76/43/601977643.db2.gz	GVODPMOUNOQZBW-UHFFFAOYSA-N	-1	2	384.395	1.888	20	5		GDBDLM
O=C([O-])[C@H]1[C@H](NC(=O)C(F)(F)F)CCCN1C(=O)c1csc([N+](=O)[O-])c1	ZINC000851704683	969287642	/nfs/dbraw/zinc/28/76/42/969287642.db2.gz	ZFSOZAWLCJIRJR-VXNVDRBHSA-N	-1	2	395.315	1.393	20	5		GDBDLM
COC(=O)c1cc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)cc([N+](=O)[O-])c1	ZINC000438727625	531307668	/nfs/dbraw/zinc/30/76/68/531307668.db2.gz	XJYCPMKWVJTKDW-UHFFFAOYSA-N	-1	2	386.363	1.942	20	5		GDBDLM
O=C([O-])N[C@H]1CCc2ncc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2C1	ZINC000834192484	606080164	/nfs/dbraw/zinc/08/01/64/606080164.db2.gz	DYVSQBNTFBEKIA-NSHDSACASA-N	-1	2	392.393	1.916	20	5		GDBDLM
O=C([O-])c1cccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nn[nH]n2)c1	ZINC000823392763	607154236	/nfs/dbraw/zinc/15/42/36/607154236.db2.gz	TZQORFYBVVFEPZ-UHFFFAOYSA-N	-1	2	390.337	1.274	20	5		GDBDLM
O=C([O-])[C@H]1[C@@H](NC(=O)C(F)(F)F)CCCN1Cc1c(F)cccc1[N+](=O)[O-]	ZINC000852734808	955843395	/nfs/dbraw/zinc/84/33/95/955843395.db2.gz	DJIKRXKDIKDOER-CMPLNLGQSA-N	-1	2	393.293	1.830	20	5		GDBDLM
COC(=O)C1CC2(C1)CN(C(=O)c1ccc([N+](=O)[O-])cc1O)C[C@H]2C(=O)[O-]	ZINC001574047053	962123775	/nfs/dbraw/zinc/12/37/75/962123775.db2.gz	JWMUIKORJMYVJV-SONWAFBRSA-N	-1	2	378.337	1.026	20	5		GDBDLM
O=C([O-])c1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2cc(C(F)(F)F)[nH]n2)c1	ZINC000534057881	531434093	/nfs/dbraw/zinc/43/40/93/531434093.db2.gz	XATCKVHUPUXSHD-UHFFFAOYSA-N	-1	2	380.260	1.836	20	5		GDBDLM
COC(=O)c1sccc1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1C(=O)[O-]	ZINC000327346312	532082715	/nfs/dbraw/zinc/08/27/15/532082715.db2.gz	KPOWBBVLNWBOQF-UHFFFAOYSA-N	-1	2	386.363	1.942	20	5		GDBDLM
O=C([O-])c1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2cnn(CC(F)F)c2)c1	ZINC000432204213	532280575	/nfs/dbraw/zinc/28/05/75/532280575.db2.gz	RVVADWCIZMPRBU-UHFFFAOYSA-N	-1	2	376.297	1.555	20	5		GDBDLM
O=C([O-])NCCc1nc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)no1	ZINC000834245041	605414046	/nfs/dbraw/zinc/41/40/46/605414046.db2.gz	MGRSJESERWMFOQ-UHFFFAOYSA-N	-1	2	391.749	1.242	20	5		GDBDLM
COC(=O)c1nscc1S(=O)(=O)Nc1cc(C(=O)[O-])cc([N+](=O)[O-])c1	ZINC000484537952	531419213	/nfs/dbraw/zinc/41/92/13/531419213.db2.gz	JALTVUWNCYEAPR-UHFFFAOYSA-N	-1	2	387.351	1.337	20	5		GDBDLM
Cc1noc2ncc(S(=O)(=O)Nc3cc(C(=O)[O-])cc([N+](=O)[O-])c3)cc12	ZINC000485230102	600690445	/nfs/dbraw/zinc/69/04/45/600690445.db2.gz	WLQQKNNHXBUBTF-UHFFFAOYSA-N	-1	2	378.322	1.938	20	5		GDBDLM
COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1nnc(CCC(=O)[O-])s1	ZINC000832097934	655010674	/nfs/dbraw/zinc/01/06/74/655010674.db2.gz	QCOGYAGXRNDBQX-UHFFFAOYSA-N	-1	2	388.383	1.273	20	5		GDBDLM
O=C([O-])c1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2ccn(CC(F)F)n2)c1	ZINC000432193247	532279507	/nfs/dbraw/zinc/27/95/07/532279507.db2.gz	SRVSDZGPWHHYPR-UHFFFAOYSA-N	-1	2	376.297	1.555	20	5		GDBDLM
Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2nnc(CCC(=O)[O-])s2)c1C	ZINC000832905760	602103668	/nfs/dbraw/zinc/10/36/68/602103668.db2.gz	UJUZZYDDEZDANI-UHFFFAOYSA-N	-1	2	386.411	1.881	20	5		GDBDLM
O=C([O-])[C@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCC[N@@H+]1Cc1cc(F)ccc1[N+](=O)[O-]	ZINC000852736714	969289291	/nfs/dbraw/zinc/28/92/91/969289291.db2.gz	NVVUCUUMNZMLDP-CMPLNLGQSA-N	-1	2	393.293	1.830	20	5		GDBDLM
O=C([O-])[C@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCC[N@H+]1Cc1cc(F)ccc1[N+](=O)[O-]	ZINC000852736714	969289298	/nfs/dbraw/zinc/28/92/98/969289298.db2.gz	NVVUCUUMNZMLDP-CMPLNLGQSA-N	-1	2	393.293	1.830	20	5		GDBDLM
O=C([O-])[C@H]1[C@@H](NC(=O)C(F)(F)F)CCCN1Cc1cccc([N+](=O)[O-])c1	ZINC000852738477	955854119	/nfs/dbraw/zinc/85/41/19/955854119.db2.gz	ZLEJYZJNDMGDFN-NWDGAFQWSA-N	-1	2	375.303	1.691	20	5		GDBDLM
O=C([O-])c1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N3)c([N+](=O)[O-])c1	ZINC000740318164	600259024	/nfs/dbraw/zinc/25/90/24/600259024.db2.gz	YFCAAYGYATULAY-UHFFFAOYSA-N	-1	2	377.334	1.588	20	5		GDBDLM
O=[N+]([O-])c1c(-c2nn[nH]n2)ccnc1Nc1ccc(CC[NH+]2CCOCC2)cc1	ZINC000823625178	606701940	/nfs/dbraw/zinc/70/19/40/606701940.db2.gz	SCKYKORGQSCKFA-UHFFFAOYSA-N	-1	2	396.411	1.788	20	5		GDBDLM
Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)Nc1cc(Br)nn1C	ZINC000821107129	655422593	/nfs/dbraw/zinc/42/25/93/655422593.db2.gz	VEOUBYTVZUMWND-UHFFFAOYSA-N	-1	2	391.203	1.906	20	5		GDBDLM
O=C([O-])N1CCC(n2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3O)nn2)CC1	ZINC000834052958	605712307	/nfs/dbraw/zinc/71/23/07/605712307.db2.gz	OWCNSZZEQILYRB-UHFFFAOYSA-N	-1	2	376.329	1.459	20	5		GDBDLM
O=[N+]([O-])c1cc(F)c(S(=O)(=O)NC[C@H]2C[N@@H+]3CCC[C@H]3CO2)cc1Cl	ZINC000367720423	531856746	/nfs/dbraw/zinc/85/67/46/531856746.db2.gz	LIUGMYVXKBASHE-UWVGGRQHSA-N	-1	2	393.824	1.529	20	5		GDBDLM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2c(O)cccc2F)c1-c1nn[nH]n1	ZINC000823648314	607156172	/nfs/dbraw/zinc/15/61/72/607156172.db2.gz	UIRSYEJCSAULLB-UHFFFAOYSA-N	-1	2	380.317	1.420	20	5		GDBDLM
Cc1ccc(CN2CCC[C@@H](NC(=O)C(F)(F)F)[C@@H]2C(=O)[O-])cc1[N+](=O)[O-]	ZINC001594360289	958442727	/nfs/dbraw/zinc/44/27/27/958442727.db2.gz	SUZVXNVMIFSTEQ-DGCLKSJQSA-N	-1	2	389.330	1.999	20	5		GDBDLM
Cc1ccc(CN2CCC[C@H](NC(=O)C(F)(F)F)[C@@H]2C(=O)[O-])cc1[N+](=O)[O-]	ZINC001594360291	958443024	/nfs/dbraw/zinc/44/30/24/958443024.db2.gz	SUZVXNVMIFSTEQ-WCQYABFASA-N	-1	2	389.330	1.999	20	5		GDBDLM
O=C([O-])[C@H]1[C@H](NC(=O)C(F)(F)F)CCCN1Cc1c(F)cccc1[N+](=O)[O-]	ZINC000852734811	955842676	/nfs/dbraw/zinc/84/26/76/955842676.db2.gz	DJIKRXKDIKDOER-ZYHUDNBSSA-N	-1	2	393.293	1.830	20	5		GDBDLM
O=C([O-])[C@@H]1[C@@H](NC(=O)C(F)(F)F)CCCN1C(=O)c1csc([N+](=O)[O-])c1	ZINC000851704681	969288451	/nfs/dbraw/zinc/28/84/51/969288451.db2.gz	ZFSOZAWLCJIRJR-CBAPKCEASA-N	-1	2	395.315	1.393	20	5		GDBDLM
O=C([O-])c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nn[nH]n2)cc1	ZINC000823393303	607154189	/nfs/dbraw/zinc/15/41/89/607154189.db2.gz	WPWDRDVHQQILRY-UHFFFAOYSA-N	-1	2	390.337	1.274	20	5		GDBDLM
COC(=O)C1CC2(C1)CN(C(=O)c1ccc([N+](=O)[O-])cc1O)C[C@@H]2C(=O)[O-]	ZINC001574047051	962124219	/nfs/dbraw/zinc/12/42/19/962124219.db2.gz	JWMUIKORJMYVJV-IGTVPJFBSA-N	-1	2	378.337	1.026	20	5		GDBDLM
O=[N+]([O-])c1cc(F)c(S(=O)(=O)NCc2n[nH]c(C3CC3)n2)cc1Cl	ZINC000295417636	531575768	/nfs/dbraw/zinc/57/57/68/531575768.db2.gz	WUGFUXNTJBTURB-UHFFFAOYSA-N	-1	2	375.769	1.861	20	5		GDBDLM
COC(=O)c1cncc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2[N+](=O)[O-])c1	ZINC000833716808	604535952	/nfs/dbraw/zinc/53/59/52/604535952.db2.gz	BGPSPIAPVAHUQZ-UHFFFAOYSA-N	-1	2	381.322	1.275	20	5		GDBDLM
COC(=O)c1csc(S(=O)(=O)Nc2cc(C(=O)[O-])cc([N+](=O)[O-])c2)c1	ZINC000485210442	531430532	/nfs/dbraw/zinc/43/05/32/531430532.db2.gz	LQPNNCZXJDSQRY-UHFFFAOYSA-N	-1	2	386.363	1.942	20	5		GDBDLM
COC(=O)c1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])n(C)c2)c([N+](=O)[O-])c1	ZINC000831444834	601783274	/nfs/dbraw/zinc/78/32/74/601783274.db2.gz	RJDVQTDIOXKNQT-UHFFFAOYSA-N	-1	2	383.338	1.219	20	5		GDBDLM
O=C([O-])c1cc(S(=O)(=O)Nc2cnn(CC(F)F)c2)ccc1[N+](=O)[O-]	ZINC000471109030	647739205	/nfs/dbraw/zinc/73/92/05/647739205.db2.gz	UVOPBLNZYVUOSP-UHFFFAOYSA-N	-1	2	376.297	1.555	20	5		GDBDLM
COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2O)c(OC)c1C(=O)[O-]	ZINC000833734584	604859705	/nfs/dbraw/zinc/85/97/05/604859705.db2.gz	OIPWEMUGDUBWOA-UHFFFAOYSA-N	-1	2	398.349	1.817	20	5		GDBDLM
O=C([O-])[C@H]1[C@@H](NC(=O)C(F)(F)F)CCCN1Cc1ccccc1[N+](=O)[O-]	ZINC000852737534	969292107	/nfs/dbraw/zinc/29/21/07/969292107.db2.gz	TZYUZJSMCQHQOO-CMPLNLGQSA-N	-1	2	375.303	1.691	20	5		GDBDLM