smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc([O-])c(OCC)c1[N+](=O)[O-]	ZINC000004919556	204092410	/nfs/dbraw/zinc/09/24/10/204092410.db2.gz	YUWMPIYHHIXQCI-GFCCVEGCSA-N	-1	3	381.410	2.055	50	5		GEBAHM
CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc([O-])c(OCC)c1[N+](=O)[O-]	ZINC000004919556	204092414	/nfs/dbraw/zinc/09/24/14/204092414.db2.gz	YUWMPIYHHIXQCI-GFCCVEGCSA-N	-1	3	381.410	2.055	50	5		GEBAHM
O=C(Nc1cccc2c1C(=O)[N-]C2=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1	ZINC000005692278	204147707	/nfs/dbraw/zinc/14/77/07/204147707.db2.gz	HOZBDTCLIPIDQX-UHFFFAOYSA-N	-1	3	380.360	2.331	50	5		GEBAHM
CCOC([O-])=NC(=O)COC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1	ZINC000006319012	204174350	/nfs/dbraw/zinc/17/43/50/204174350.db2.gz	CDBHLWQTYFMOCB-GFCCVEGCSA-N	-1	3	393.396	2.261	50	5		GEBAHM
CCOC(=O)[N-]C(=O)COC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1	ZINC000006319012	204174353	/nfs/dbraw/zinc/17/43/53/204174353.db2.gz	CDBHLWQTYFMOCB-GFCCVEGCSA-N	-1	3	393.396	2.261	50	5		GEBAHM
COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]Cc1cn2ccc(C)cc2n1	ZINC000058213499	205169029	/nfs/dbraw/zinc/16/90/29/205169029.db2.gz	XDGHQVLJWMVLLV-UHFFFAOYSA-N	-1	3	376.394	2.038	50	5		GEBAHM
CC(=O)c1ccc(-n2c([O-])c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)cc1	ZINC000100925311	570781089	/nfs/dbraw/zinc/78/10/89/570781089.db2.gz	VZGFPANIASJQBY-WBVHZDCISA-N	-1	3	379.328	2.090	50	5		GEBAHM
Cc1cc([N+](=O)[O-])ccc1-n1c([O-])c2onc(-c3ccc([N+](=O)[O-])cc3)c2c1O	ZINC000101343288	570820628	/nfs/dbraw/zinc/82/06/28/570820628.db2.gz	SFIBTYRWBSODOQ-HOCLYGCPSA-N	-1	3	396.315	2.104	50	5		GEBAHM
COC(=O)C1([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)CCCCCC1	ZINC000032804318	570822208	/nfs/dbraw/zinc/82/22/08/570822208.db2.gz	ZCSKCQLMPHPMPW-UHFFFAOYSA-N	-1	3	386.426	2.148	50	5		GEBAHM
Cc1ccc([N+](=O)[O-])cc1-n1c([O-])c2onc(-c3cccc([N+](=O)[O-])c3)c2c1O	ZINC000018082928	570799162	/nfs/dbraw/zinc/79/91/62/570799162.db2.gz	JZHLYFJDIGARKY-HOCLYGCPSA-N	-1	3	396.315	2.104	50	5		GEBAHM
Cc1ccc([N+](=O)[O-])cc1-n1c([O-])c2c(-c3cccc([N+](=O)[O-])c3)noc2c1O	ZINC000018082928	570799164	/nfs/dbraw/zinc/79/91/64/570799164.db2.gz	JZHLYFJDIGARKY-HOCLYGCPSA-N	-1	3	396.315	2.104	50	5		GEBAHM
O=C(NCCCNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1ccc([O-])cc1	ZINC000089781067	570912931	/nfs/dbraw/zinc/91/29/31/570912931.db2.gz	MHYHNCBIFKQBND-UHFFFAOYSA-N	-1	3	398.419	2.425	50	5		GEBAHM
CC(=O)N(C)c1ccc(NC(=O)c2n[n-]c([N+](=O)[O-])c2Br)cc1	ZINC000012649132	531552164	/nfs/dbraw/zinc/55/21/64/531552164.db2.gz	HGTNBXJZMMFHSV-UHFFFAOYSA-N	-1	3	382.174	2.315	50	5		GEBAHM
CC(=O)N(C)c1ccc(NC(=O)c2[n-]nc([N+](=O)[O-])c2Br)cc1	ZINC000012649132	531552172	/nfs/dbraw/zinc/55/21/72/531552172.db2.gz	HGTNBXJZMMFHSV-UHFFFAOYSA-N	-1	3	382.174	2.315	50	5		GEBAHM
O=C(c1ccc([N+](=O)[O-])cc1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1	ZINC000011227809	204344109	/nfs/dbraw/zinc/34/41/09/204344109.db2.gz	OBJGSMYCKCQATE-UHFFFAOYSA-N	-1	3	395.462	2.239	50	5		GEBAHM
O=C(c1ccccc1[N+](=O)[O-])N1CCC([N-]S(=O)(=O)c2cccs2)CC1	ZINC000012745017	204441296	/nfs/dbraw/zinc/44/12/96/204441296.db2.gz	XZPLAEVVKNCWAX-UHFFFAOYSA-N	-1	3	395.462	2.239	50	5		GEBAHM
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][C@@H](C)c1ccc2c(c1)OCCO2	ZINC000052781895	205135426	/nfs/dbraw/zinc/13/54/26/205135426.db2.gz	LYYFTGNBDPNDFN-NSHDSACASA-N	-1	3	394.405	2.414	50	5		GEBAHM
CS(=O)(=O)[N-]c1cc(NC(=O)COc2cccc([N+](=O)[O-])c2)ccc1F	ZINC000032818076	206092345	/nfs/dbraw/zinc/09/23/45/206092345.db2.gz	JRDISLDVKBROJT-UHFFFAOYSA-N	-1	3	383.357	2.123	50	5		GEBAHM
Cc1nc([C@H]([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c2ccccc2)n[nH]1	ZINC000058370666	205172904	/nfs/dbraw/zinc/17/29/04/205172904.db2.gz	KIDQAYYKDUUEJS-MRXNPFEDSA-N	-1	3	387.421	2.398	50	5		GEBAHM
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][C@H](C)c1ccc2c(c1)OCCO2	ZINC000052781896	205134863	/nfs/dbraw/zinc/13/48/63/205134863.db2.gz	LYYFTGNBDPNDFN-LLVKDONJSA-N	-1	3	394.405	2.414	50	5		GEBAHM
Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]CCCc1nc(CC(C)C)no1	ZINC000048374896	570248835	/nfs/dbraw/zinc/24/88/35/570248835.db2.gz	BXGVLNDCPODDED-UHFFFAOYSA-N	-1	3	382.442	2.396	50	5		GEBAHM
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(c3ccc(F)cc3)=NOC2=C1[O-]	ZINC000101344335	570820598	/nfs/dbraw/zinc/82/05/98/570820598.db2.gz	AMJOLWGKZJFKNW-HOCLYGCPSA-N	-1	3	385.307	2.035	50	5		GEBAHM
CSc1ccc(C(=O)[N-]N2C(=O)NC3(CCC(C)CC3)C2=O)cc1[N+](=O)[O-]	ZINC000018023001	570794902	/nfs/dbraw/zinc/79/49/02/570794902.db2.gz	JGSNZKWVPMYRNB-UHFFFAOYSA-N	-1	3	392.437	2.462	50	5		GEBAHM
CCS(=O)(=O)c1ncc(Cl)c(C(=O)[N-]c2cc([N+](=O)[O-])ccc2C)n1	ZINC000008867366	531548187	/nfs/dbraw/zinc/54/81/87/531548187.db2.gz	UPUWOOIKOLZALA-UHFFFAOYSA-N	-1	3	384.801	2.393	50	5		GEBAHM
CS(=O)(=O)c1ccccc1-c1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)o1	ZINC000009707596	206342478	/nfs/dbraw/zinc/34/24/78/206342478.db2.gz	XPBCMOMQAODWDP-UHFFFAOYSA-N	-1	3	388.361	2.301	50	5		GEBAHM
O=[N+]([O-])c1cc2c(cc1S(=O)(=O)[N-]Cc1ccccc1Cl)OCCO2	ZINC000072408106	208016015	/nfs/dbraw/zinc/01/60/15/208016015.db2.gz	DUGDKOAUOMKPSV-UHFFFAOYSA-N	-1	3	384.797	2.498	50	5		GEBAHM
Cc1cc([N+](=O)[O-])ccc1-n1c([O-])c2onc(-c3ccc([N+](=O)[O-])cc3)c2c1O	ZINC000101343290	208391745	/nfs/dbraw/zinc/39/17/45/208391745.db2.gz	SFIBTYRWBSODOQ-GDBMZVCRSA-N	-1	3	396.315	2.104	50	5		GEBAHM
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(c3ccc(F)cc3)=NOC2=C1[O-]	ZINC000101344337	208392515	/nfs/dbraw/zinc/39/25/15/208392515.db2.gz	AMJOLWGKZJFKNW-GOEBONIOSA-N	-1	3	385.307	2.035	50	5		GEBAHM
O=[N+]([O-])C(=C[N-]c1ncccn1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1	ZINC000005670080	570450478	/nfs/dbraw/zinc/45/04/78/570450478.db2.gz	NFCLWLOJZRJOFG-FLIBITNWSA-N	-1	3	390.299	2.337	50	5		GEBAHM
CC(C)C1=C[C@@]([O-])(C(F)(F)F)N(C(=O)COc2ccc([N+](=O)[O-])cc2)N1	ZINC000001122124	206355349	/nfs/dbraw/zinc/35/53/49/206355349.db2.gz	DCUYPCHOOZETKU-CQSZACIVSA-N	-1	3	375.303	2.469	50	5		GEBAHM
O=C(Nc1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1)c1ccc([N+](=O)[O-])o1	ZINC000024335289	207291119	/nfs/dbraw/zinc/29/11/19/207291119.db2.gz	QQPNSKBODIQZOS-UHFFFAOYSA-N	-1	3	393.299	2.281	50	5		GEBAHM
CCCCC(=O)[N-]N1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C1=O	ZINC000098087100	208367567	/nfs/dbraw/zinc/36/75/67/208367567.db2.gz	MOCDCUJMROGIEB-UHFFFAOYSA-N	-1	3	386.320	2.474	50	5		GEBAHM
CN1CCN(c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[N+](=O)[O-])CC1	ZINC000006023962	570814731	/nfs/dbraw/zinc/81/47/31/570814731.db2.gz	PDBUGXHXHZRWFY-UHFFFAOYSA-N	-1	3	376.438	2.147	50	5		GEBAHM
CC(=O)c1ccc(-n2c([O-])c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)cc1	ZINC000101621238	570828135	/nfs/dbraw/zinc/82/81/35/570828135.db2.gz	VZGFPANIASJQBY-RDJZCZTQSA-N	-1	3	379.328	2.090	50	5		GEBAHM
CS(=O)(=O)c1cccc(-c2nnc([N-]C(=O)c3ccc([N+](=O)[O-])cc3)o2)c1	ZINC000009346694	206321234	/nfs/dbraw/zinc/32/12/34/206321234.db2.gz	DLXANMRNAOAHSO-UHFFFAOYSA-N	-1	3	388.361	2.301	50	5		GEBAHM
Cc1ccc(-n2ncc3c2ncn([N-]C(=O)c2cccc([N+](=O)[O-])c2)c3=O)cc1	ZINC000010251496	206375686	/nfs/dbraw/zinc/37/56/86/206375686.db2.gz	NDIQTLNIUDMHSZ-UHFFFAOYSA-N	-1	3	390.359	2.183	50	5		GEBAHM
CCCCC(=O)[N-]N1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C1=O	ZINC000098087105	208367698	/nfs/dbraw/zinc/36/76/98/208367698.db2.gz	CMNDFOFZBGWZFQ-UHFFFAOYSA-N	-1	3	386.320	2.474	50	5		GEBAHM
Cc1cc([N+](=O)[O-])ccc1-n1c([O-])c2onc(-c3cccc([N+](=O)[O-])c3)c2c1O	ZINC000101034394	208385954	/nfs/dbraw/zinc/38/59/54/208385954.db2.gz	PNCQIGDHZKWVGG-ZBFHGGJFSA-N	-1	3	396.315	2.104	50	5		GEBAHM
Cc1cc([N+](=O)[O-])ccc1-n1c([O-])c2c(-c3cccc([N+](=O)[O-])c3)noc2c1O	ZINC000101034394	208385959	/nfs/dbraw/zinc/38/59/59/208385959.db2.gz	PNCQIGDHZKWVGG-ZBFHGGJFSA-N	-1	3	396.315	2.104	50	5		GEBAHM
COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-]	ZINC000005069198	136194466	/nfs/dbraw/zinc/19/44/66/136194466.db2.gz	YPLRNDLRXPYUQT-UHFFFAOYSA-N	-1	3	393.421	2.241	50	5		GEBAHM
CCOC(=O)c1ccc([N-]c2nc(C)c([N+](=O)[O-])c(N3CCOCC3)n2)cc1	ZINC000036708797	570798096	/nfs/dbraw/zinc/79/80/96/570798096.db2.gz	HGGPJVICMBCBKN-UHFFFAOYSA-N	-1	3	387.396	2.450	50	5		GEBAHM
CCCS(=O)(=O)c1ncc(Cl)c(C(=O)[N-]c2cccc([N+](=O)[O-])c2)n1	ZINC000016753773	207076771	/nfs/dbraw/zinc/07/67/71/207076771.db2.gz	GDTGRFTZCGAARQ-UHFFFAOYSA-N	-1	3	384.801	2.474	50	5		GEBAHM
Cc1cccc(C[N-]S(=O)(=O)[C@@H]2CON(C)[C@H]2c2cccc([N+](=O)[O-])c2)c1	ZINC000105049188	570914022	/nfs/dbraw/zinc/91/40/22/570914022.db2.gz	FDNPOEWMOAQXJG-MSOLQXFVSA-N	-1	3	391.449	2.310	50	5		GEBAHM
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(c3ccc(F)cc3)=NOC2=C1[O-]	ZINC000101124953	208388450	/nfs/dbraw/zinc/38/84/50/208388450.db2.gz	AMJOLWGKZJFKNW-ZBFHGGJFSA-N	-1	3	385.307	2.035	50	5		GEBAHM
COc1cc(N2C(=O)[C@@H]3C(c4ccc(F)cc4)=NOC3=C2[O-])c(C)cc1[N+](=O)[O-]	ZINC000101194717	208389175	/nfs/dbraw/zinc/38/91/75/208389175.db2.gz	AQXWXYAILJBGQP-WBVHZDCISA-N	-1	3	399.334	2.343	50	5		GEBAHM
COc1cc(-n2c([O-])c3onc(-c4ccc(F)cc4)c3c2O)c(C)cc1[N+](=O)[O-]	ZINC000101194717	208389178	/nfs/dbraw/zinc/38/91/78/208389178.db2.gz	AQXWXYAILJBGQP-WBVHZDCISA-N	-1	3	399.334	2.343	50	5		GEBAHM
CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc([O-])c(OCC)c1[N+](=O)[O-]	ZINC000004919560	570363291	/nfs/dbraw/zinc/36/32/91/570363291.db2.gz	YUWMPIYHHIXQCI-LBPRGKRZSA-N	-1	3	381.410	2.055	50	5		GEBAHM
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc([O-])c(OCC)c1[N+](=O)[O-]	ZINC000004919560	570363294	/nfs/dbraw/zinc/36/32/94/570363294.db2.gz	YUWMPIYHHIXQCI-LBPRGKRZSA-N	-1	3	381.410	2.055	50	5		GEBAHM
O=C(CSc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)s1)N1CCCC1	ZINC000002998123	570539398	/nfs/dbraw/zinc/53/93/98/570539398.db2.gz	BVALMSYKXALESY-UHFFFAOYSA-N	-1	3	393.450	2.413	50	5		GEBAHM
CN1OC[C@@H](S(=O)(=O)[N-]Cc2ccccc2F)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000034738643	570795585	/nfs/dbraw/zinc/79/55/85/570795585.db2.gz	QWEZPCPKCBPRKT-IAGOWNOFSA-N	-1	3	395.412	2.140	50	5		GEBAHM
CC(C)CC(=O)[N-]N1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C1=O	ZINC000003067053	206457409	/nfs/dbraw/zinc/45/74/09/206457409.db2.gz	ZQCFNYUETAURQO-UHFFFAOYSA-N	-1	3	386.320	2.330	50	5		GEBAHM
CCOC(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c([O-])c1	ZINC000089984853	208112016	/nfs/dbraw/zinc/11/20/16/208112016.db2.gz	RTXODIOTAOZQAX-UHFFFAOYSA-N	-1	3	397.347	2.310	50	5		GEBAHM
COc1ccc([N-]C(=S)NC(=O)c2ccc3c(c2)OCO3)c([N+](=O)[O-])c1	ZINC000005065337	570409353	/nfs/dbraw/zinc/40/93/53/570409353.db2.gz	MQFPREJTNHCMFR-UHFFFAOYSA-N	-1	3	375.362	2.459	50	5		GEBAHM
CN(C)CCN(Cc1ccc(F)cc1)C(=O)c1cc([N+](=O)[O-])c([O-])cc1N	ZINC000170597830	570856027	/nfs/dbraw/zinc/85/60/27/570856027.db2.gz	OWSWVVPLWBGNJU-UHFFFAOYSA-N	-1	3	376.388	2.226	50	5		GEBAHM
Cc1cccc(C[N-]S(=O)(=O)[C@H]2CON(C)[C@H]2c2cccc([N+](=O)[O-])c2)c1	ZINC000105049184	570913682	/nfs/dbraw/zinc/91/36/82/570913682.db2.gz	FDNPOEWMOAQXJG-ROUUACIJSA-N	-1	3	391.449	2.310	50	5		GEBAHM
CC(C)(C)n1ncc2c1ncn([N-]C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c2=O	ZINC000010250830	206375895	/nfs/dbraw/zinc/37/58/95/206375895.db2.gz	BPIVLEJVDIQCSP-UHFFFAOYSA-N	-1	3	390.787	2.294	50	5		GEBAHM
CCn1ncc(-n2c([C@@H](C)n3nc(C)c([N+](=O)[O-])c3C)n[n-]c2=S)c1C	ZINC000002803217	206437454	/nfs/dbraw/zinc/43/74/54/206437454.db2.gz	FHXIBKKGPODJDW-LLVKDONJSA-N	-1	3	376.446	2.412	50	5		GEBAHM
Cc1cccc(C[N-]S(=O)(=O)[C@@H]2CON(C)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	ZINC000034738641	207472749	/nfs/dbraw/zinc/47/27/49/207472749.db2.gz	FDNPOEWMOAQXJG-QZTJIDSGSA-N	-1	3	391.449	2.310	50	5		GEBAHM
COc1ccc(S(=O)(=O)[N-]Cc2cccc(-c3ncc[nH]3)c2)c([N+](=O)[O-])c1	ZINC000096008952	208253669	/nfs/dbraw/zinc/25/36/69/208253669.db2.gz	UKVBZZYNKMIRIX-UHFFFAOYSA-N	-1	3	388.405	2.472	50	5		GEBAHM
CCOC(=O)c1c(C)nc(=O)[n-]c1SCC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000005251674	570528460	/nfs/dbraw/zinc/52/84/60/570528460.db2.gz	MXMSUKGGHDPDFT-UHFFFAOYSA-N	-1	3	377.378	2.138	50	5		GEBAHM
COc1cc(N2C(=O)[C@@H]3C(c4ccc(F)cc4)=NOC3=C2[O-])c(C)cc1[N+](=O)[O-]	ZINC000103549467	570886634	/nfs/dbraw/zinc/88/66/34/570886634.db2.gz	AQXWXYAILJBGQP-NVXWUHKLSA-N	-1	3	399.334	2.343	50	5		GEBAHM
COc1cc(-n2c([O-])c3onc(-c4ccc(F)cc4)c3c2O)c(C)cc1[N+](=O)[O-]	ZINC000103549467	570886639	/nfs/dbraw/zinc/88/66/39/570886639.db2.gz	AQXWXYAILJBGQP-NVXWUHKLSA-N	-1	3	399.334	2.343	50	5		GEBAHM
O=C(NCc1ccccc1)C(=C([O-])c1cccc([N+](=O)[O-])c1)n1ccccc1=O	ZINC000000819447	209269836	/nfs/dbraw/zinc/26/98/36/209269836.db2.gz	KXIRLZVSYQHCIO-LJQANCHMSA-N	-1	3	391.383	2.497	50	5		GEBAHM
O=C([N-]O[C@@H]1CCCCO1)c1cc([N+](=O)[O-])ccc1I	ZINC000058412378	531831639	/nfs/dbraw/zinc/83/16/39/531831639.db2.gz	KGMWTDRSLUDCFY-LLVKDONJSA-N	-1	3	392.149	2.387	50	5		GEBAHM
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(c3ccc(F)cc3)=NOC2=C1[O-]	ZINC000101344338	211399138	/nfs/dbraw/zinc/39/91/38/211399138.db2.gz	AMJOLWGKZJFKNW-GDBMZVCRSA-N	-1	3	385.307	2.035	50	5		GEBAHM
COC(=O)C1([N-]S(=O)(=O)c2ccc(OC)cc2[N+](=O)[O-])CCCCCC1	ZINC000032804320	570822223	/nfs/dbraw/zinc/82/22/23/570822223.db2.gz	IPVOBFOKEKWDAU-UHFFFAOYSA-N	-1	3	386.426	2.148	50	5		GEBAHM
CC(=O)c1ccc(-n2c([O-])c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)cc1	ZINC000101621247	570828114	/nfs/dbraw/zinc/82/81/14/570828114.db2.gz	VZGFPANIASJQBY-NVXWUHKLSA-N	-1	3	379.328	2.090	50	5		GEBAHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]C[C@H](c1cccs1)N1CCOCC1	ZINC000023107936	570905961	/nfs/dbraw/zinc/90/59/61/570905961.db2.gz	AHEBCXPFZSDWPI-CQSZACIVSA-N	-1	3	397.478	2.008	50	5		GEBAHM
CCS(=O)(=O)c1ncc(Cl)c(C(=O)[N-]c2ccc(C)c([N+](=O)[O-])c2)n1	ZINC000016806415	210196280	/nfs/dbraw/zinc/19/62/80/210196280.db2.gz	JEKXRFXJXGJULA-UHFFFAOYSA-N	-1	3	384.801	2.393	50	5		GEBAHM
CC(C)C1=C[C@]([O-])(C(F)(F)F)N(C(=O)COc2ccc([N+](=O)[O-])cc2)N1	ZINC000001122121	209303957	/nfs/dbraw/zinc/30/39/57/209303957.db2.gz	DCUYPCHOOZETKU-AWEZNQCLSA-N	-1	3	375.303	2.469	50	5		GEBAHM
COc1cc([C@@H]2SCC(=O)N2CCN2CCCCC2)cc([N+](=O)[O-])c1[O-]	ZINC000000846789	209271788	/nfs/dbraw/zinc/27/17/88/209271788.db2.gz	WBWBJCIBQMNVMW-KRWDZBQOSA-N	-1	3	381.454	2.369	50	5		GEBAHM
CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)N1	ZINC000000652862	209254949	/nfs/dbraw/zinc/25/49/49/209254949.db2.gz	AKZFSQOGRMLNOE-OAHLLOKOSA-N	-1	3	397.313	2.312	50	5		GEBAHM
CCNS(=O)(=O)c1ccc(NC(=O)c2n[n-]c3ccc([N+](=O)[O-])cc32)cc1	ZINC000046354522	570677755	/nfs/dbraw/zinc/67/77/55/570677755.db2.gz	NIKIZLYLRLBBSE-UHFFFAOYSA-N	-1	3	389.393	2.022	50	5		GEBAHM
Cc1ccc([N+](=O)[O-])cc1-n1c([O-])c2onc(-c3cccc([N+](=O)[O-])c3)c2c1O	ZINC000104078057	570894857	/nfs/dbraw/zinc/89/48/57/570894857.db2.gz	JZHLYFJDIGARKY-GDBMZVCRSA-N	-1	3	396.315	2.104	50	5		GEBAHM
Cc1ccc([N+](=O)[O-])cc1-n1c([O-])c2c(-c3cccc([N+](=O)[O-])c3)noc2c1O	ZINC000104078057	570894859	/nfs/dbraw/zinc/89/48/59/570894859.db2.gz	JZHLYFJDIGARKY-GDBMZVCRSA-N	-1	3	396.315	2.104	50	5		GEBAHM
CCOc1ccc(NC(=O)C[C@@H](NCc2ccco2)C(=O)[O-])c([N+](=O)[O-])c1	ZINC000010434208	209340184	/nfs/dbraw/zinc/34/01/84/209340184.db2.gz	PLRMPQZPLOORHS-CQSZACIVSA-N	-1	3	377.353	2.158	50	5		GEBAHM
COc1cc([C@H]2SCC(=O)N2CCN2CCCCC2)cc([N+](=O)[O-])c1[O-]	ZINC000000846790	209272326	/nfs/dbraw/zinc/27/23/26/209272326.db2.gz	WBWBJCIBQMNVMW-QGZVFWFLSA-N	-1	3	381.454	2.369	50	5		GEBAHM
Cc1cc([N+](=O)[O-])c(S(=O)(=O)[N-]Cc2nc(-c3cccnc3)no2)cc1C	ZINC000078680199	211149586	/nfs/dbraw/zinc/14/95/86/211149586.db2.gz	CVAARACIVNVQEN-UHFFFAOYSA-N	-1	3	389.393	2.135	50	5		GEBAHM
CN1OC[C@H](S(=O)(=O)[N-]Cc2ccccc2F)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000105049190	570913953	/nfs/dbraw/zinc/91/39/53/570913953.db2.gz	QWEZPCPKCBPRKT-IRXDYDNUSA-N	-1	3	395.412	2.140	50	5		GEBAHM
COC(=O)c1cnc(Sc2ccccc2[N-]S(C)(=O)=O)c([N+](=O)[O-])c1	ZINC000012370030	642372328	/nfs/dbraw/zinc/37/23/28/642372328.db2.gz	NUJJVVZMDCPIME-UHFFFAOYSA-N	-1	3	383.407	2.299	50	5		GEBAHM
CN(C)c1ccc(C(=O)Nc2ccccc2[N-]S(C)(=O)=O)cc1[N+](=O)[O-]	ZINC000024886508	570324993	/nfs/dbraw/zinc/32/49/93/570324993.db2.gz	CCKASWKTARRDSC-UHFFFAOYSA-N	-1	3	378.410	2.285	50	5		GEBAHM
O=C(COc1cc(=O)c2c([O-])c3ccc(Cl)cc3oc-2c1)N1CCNC1=O	ZINC000061720993	570503424	/nfs/dbraw/zinc/50/34/24/570503424.db2.gz	RSJGXWGBPIHSMB-UHFFFAOYSA-N	-1	3	388.763	2.236	50	5		GEBAHM
O=C(COc1cc([O-])c2c(=O)c3ccc(Cl)cc3oc2c1)N1CCNC1=O	ZINC000061720993	570503428	/nfs/dbraw/zinc/50/34/28/570503428.db2.gz	RSJGXWGBPIHSMB-UHFFFAOYSA-N	-1	3	388.763	2.236	50	5		GEBAHM
O=C(Nc1ccccc1C(=O)N1CCOCC1)c1n[n-]c2ccc([N+](=O)[O-])cc21	ZINC000036396961	570681349	/nfs/dbraw/zinc/68/13/49/570681349.db2.gz	CYDHEHSJSJBUHR-UHFFFAOYSA-N	-1	3	395.375	2.196	50	5		GEBAHM
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]C1CCC2(CC1)OCCO2	ZINC000056090544	531805886	/nfs/dbraw/zinc/80/58/86/531805886.db2.gz	NTOZAMMDHVYENT-UHFFFAOYSA-N	-1	3	376.818	2.212	50	5		GEBAHM
O=C(Cc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)s1)N1CCCCC1	ZINC000002844459	209391641	/nfs/dbraw/zinc/39/16/41/209391641.db2.gz	PLZVILALGJSBQF-UHFFFAOYSA-N	-1	3	375.410	2.254	50	5		GEBAHM
Cc1c([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C	ZINC000000844926	209271618	/nfs/dbraw/zinc/27/16/18/209271618.db2.gz	OHMDKWRWKHPVAI-UHFFFAOYSA-N	-1	3	388.405	2.193	50	5		GEBAHM
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CCN1CCCc2ccccc21	ZINC000040135457	132399483	/nfs/dbraw/zinc/39/94/83/132399483.db2.gz	YFWPBFHOSYQRTO-UHFFFAOYSA-N	-1	3	391.449	2.335	50	5		GEBAHM
CCOC([O-])=NC(=O)COC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1	ZINC000006319010	570377434	/nfs/dbraw/zinc/37/74/34/570377434.db2.gz	CDBHLWQTYFMOCB-LBPRGKRZSA-N	-1	3	393.396	2.261	50	5		GEBAHM
CCOC(=O)[N-]C(=O)COC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1	ZINC000006319010	570377436	/nfs/dbraw/zinc/37/74/36/570377436.db2.gz	CDBHLWQTYFMOCB-LBPRGKRZSA-N	-1	3	393.396	2.261	50	5		GEBAHM
COC(=O)c1ccc(N2CCOCC2)c([N-]C(=O)c2ccc([N+](=O)[O-])o2)c1	ZINC000007389232	570835130	/nfs/dbraw/zinc/83/51/30/570835130.db2.gz	IVMAINFSXWIXGJ-UHFFFAOYSA-N	-1	3	375.337	2.063	50	5		GEBAHM
O=C([N-]O[C@H]1CCCCO1)c1cc([N+](=O)[O-])ccc1I	ZINC000058412381	531832688	/nfs/dbraw/zinc/83/26/88/531832688.db2.gz	KGMWTDRSLUDCFY-NSHDSACASA-N	-1	3	392.149	2.387	50	5		GEBAHM
Cc1cc(S(=O)(=O)[N-]c2cc(C(F)(F)F)c[nH]c2=O)ccc1[N+](=O)[O-]	ZINC000089591389	211181648	/nfs/dbraw/zinc/18/16/48/211181648.db2.gz	SASAPRAHMKHGME-UHFFFAOYSA-N	-1	3	377.300	2.411	50	5		GEBAHM
CN1OC[C@@H](S(=O)(=O)[N-]Cc2ccccc2F)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000034738644	570795797	/nfs/dbraw/zinc/79/57/97/570795797.db2.gz	QWEZPCPKCBPRKT-SJORKVTESA-N	-1	3	395.412	2.140	50	5		GEBAHM
O=C(NCc1ccccc1)C(=C([O-])c1cccc([N+](=O)[O-])c1)n1ccccc1=O	ZINC000000819448	212185286	/nfs/dbraw/zinc/18/52/86/212185286.db2.gz	KXIRLZVSYQHCIO-IBGZPJMESA-N	-1	3	391.383	2.497	50	5		GEBAHM
Cc1cc([N+](=O)[O-])ccc1-n1c([O-])c2onc(-c3cccc([N+](=O)[O-])c3)c2c1O	ZINC000103559107	570886686	/nfs/dbraw/zinc/88/66/86/570886686.db2.gz	PNCQIGDHZKWVGG-GDBMZVCRSA-N	-1	3	396.315	2.104	50	5		GEBAHM
Cc1cc([N+](=O)[O-])ccc1-n1c([O-])c2c(-c3cccc([N+](=O)[O-])c3)noc2c1O	ZINC000103559107	570886688	/nfs/dbraw/zinc/88/66/88/570886688.db2.gz	PNCQIGDHZKWVGG-GDBMZVCRSA-N	-1	3	396.315	2.104	50	5		GEBAHM
Cc1cc([N+](=O)[O-])ccc1-n1c([O-])c2onc(-c3cccc([N+](=O)[O-])c3)c2c1O	ZINC000103559100	570886768	/nfs/dbraw/zinc/88/67/68/570886768.db2.gz	PNCQIGDHZKWVGG-HOCLYGCPSA-N	-1	3	396.315	2.104	50	5		GEBAHM
Cc1cc([N+](=O)[O-])ccc1-n1c([O-])c2c(-c3cccc([N+](=O)[O-])c3)noc2c1O	ZINC000103559100	570886769	/nfs/dbraw/zinc/88/67/69/570886769.db2.gz	PNCQIGDHZKWVGG-HOCLYGCPSA-N	-1	3	396.315	2.104	50	5		GEBAHM
O=C(NN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O)c1ccc([O-])cc1	ZINC000001028976	570548709	/nfs/dbraw/zinc/54/87/09/570548709.db2.gz	PODHGMTZFMKGNK-UHFFFAOYSA-N	-1	3	377.312	2.395	50	5		GEBAHM
CC(C)CC(=O)[N-]N1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C1=O	ZINC000098087101	570992237	/nfs/dbraw/zinc/99/22/37/570992237.db2.gz	NIJZBERUYFYAGT-UHFFFAOYSA-N	-1	3	386.320	2.330	50	5		GEBAHM
O=c1nc(C2CCN(Cc3ccc(Br)c([N+](=O)[O-])c3)CC2)[nH][n-]1	ZINC000225843867	645388950	/nfs/dbraw/zinc/38/89/50/645388950.db2.gz	WESIEWMLGNXNPW-UHFFFAOYSA-N	-1	3	382.218	2.148	50	5		GEBAHM
CS(=O)(=O)c1ccc(-c2nnc([N-]C(=O)c3ccc([N+](=O)[O-])cc3)o2)cc1	ZINC000009707654	212207696	/nfs/dbraw/zinc/20/76/96/212207696.db2.gz	QNTWJZMFQCEKPP-UHFFFAOYSA-N	-1	3	388.361	2.301	50	5		GEBAHM
Cc1nnc([C@H]([N-]S(=O)(=O)c2c(C)cccc2[N+](=O)[O-])c2ccccc2)[nH]1	ZINC000058316356	222049567	/nfs/dbraw/zinc/04/95/67/222049567.db2.gz	BSQMRHFYPBWXDQ-OAHLLOKOSA-N	-1	3	387.421	2.398	50	5		GEBAHM
Cc1nc([C@@H]([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c2ccccc2)n[nH]1	ZINC000058370665	222051306	/nfs/dbraw/zinc/05/13/06/222051306.db2.gz	KIDQAYYKDUUEJS-INIZCTEOSA-N	-1	3	387.421	2.398	50	5		GEBAHM
Cc1cc([N+](=O)[O-])ccc1-n1c([O-])c2onc(-c3ccc([N+](=O)[O-])cc3)c2c1O	ZINC000100867138	570778362	/nfs/dbraw/zinc/77/83/62/570778362.db2.gz	SFIBTYRWBSODOQ-ZBFHGGJFSA-N	-1	3	396.315	2.104	50	5		GEBAHM
COc1cc(N2C(=O)[C@H]3C(c4ccc(F)cc4)=NOC3=C2[O-])c(C)cc1[N+](=O)[O-]	ZINC000103549464	570886507	/nfs/dbraw/zinc/88/65/07/570886507.db2.gz	AQXWXYAILJBGQP-DOTOQJQBSA-N	-1	3	399.334	2.343	50	5		GEBAHM
COc1cc(-n2c([O-])c3onc(-c4ccc(F)cc4)c3c2O)c(C)cc1[N+](=O)[O-]	ZINC000103549464	570886510	/nfs/dbraw/zinc/88/65/10/570886510.db2.gz	AQXWXYAILJBGQP-DOTOQJQBSA-N	-1	3	399.334	2.343	50	5		GEBAHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]C[C@@H](c1cccs1)N1CCOCC1	ZINC000023107939	570906016	/nfs/dbraw/zinc/90/60/16/570906016.db2.gz	AHEBCXPFZSDWPI-AWEZNQCLSA-N	-1	3	397.478	2.008	50	5		GEBAHM
COC(=O)c1cc(OC)c(OC)c(OC)c1[N-]C(=O)c1ccc([N+](=O)[O-])o1	ZINC000001042584	212210132	/nfs/dbraw/zinc/21/01/32/212210132.db2.gz	PKJLMHPRZMDJJQ-UHFFFAOYSA-N	-1	3	380.309	2.253	50	5		GEBAHM
CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccc(Cn3ccc([N+](=O)[O-])n3)cc2)N1	ZINC000000653106	212169619	/nfs/dbraw/zinc/16/96/19/212169619.db2.gz	WVOQCXCZFRRWRS-OAHLLOKOSA-N	-1	3	397.313	2.312	50	5		GEBAHM
CCOC(=O)Cc1csc([N-]C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1	ZINC000002069952	212263634	/nfs/dbraw/zinc/26/36/34/212263634.db2.gz	GIWWLTHSEAXLEW-UHFFFAOYSA-N	-1	3	380.338	2.317	50	5		GEBAHM
Cc1ccc(C(=O)[N-]n2cnc3c(cnn3-c3ccccc3)c2=O)cc1[N+](=O)[O-]	ZINC000010251202	212238658	/nfs/dbraw/zinc/23/86/58/212238658.db2.gz	NRJDGQTVJCDBFA-UHFFFAOYSA-N	-1	3	390.359	2.183	50	5		GEBAHM
Cc1ccc(-n2ncc3c2ncn([N-]C(=O)c2ccc([N+](=O)[O-])cc2)c3=O)cc1	ZINC000010251501	212240574	/nfs/dbraw/zinc/24/05/74/212240574.db2.gz	XSZUTPXWVACFQO-UHFFFAOYSA-N	-1	3	390.359	2.183	50	5		GEBAHM
O=C([N-]c1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)c1nc2ncccn2n1	ZINC000008782626	221058722	/nfs/dbraw/zinc/05/87/22/221058722.db2.gz	DSIMGEWPQVNORZ-UHFFFAOYSA-N	-1	3	377.320	2.472	50	5		GEBAHM
O=C(COc1ccccc1)[N-]N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c32)C1=O	ZINC000013546315	221271287	/nfs/dbraw/zinc/27/12/87/221271287.db2.gz	ODXKOJYLPPQKRY-UHFFFAOYSA-N	-1	3	391.339	2.454	50	5		GEBAHM
CS(=O)(=O)[N-]c1ccc(C(=O)CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	ZINC000004548684	570859759	/nfs/dbraw/zinc/85/97/59/570859759.db2.gz	HMEFPOWCLGEARY-UHFFFAOYSA-N	-1	3	377.378	2.178	50	5		GEBAHM
CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)N1	ZINC000000652860	212169295	/nfs/dbraw/zinc/16/92/95/212169295.db2.gz	AKZFSQOGRMLNOE-HNNXBMFYSA-N	-1	3	397.313	2.312	50	5		GEBAHM
CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccc(Cn3ccc([N+](=O)[O-])n3)cc2)N1	ZINC000000653102	212169396	/nfs/dbraw/zinc/16/93/96/212169396.db2.gz	WVOQCXCZFRRWRS-HNNXBMFYSA-N	-1	3	397.313	2.312	50	5		GEBAHM
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CCCn1cnc2ccccc21	ZINC000052782623	222008148	/nfs/dbraw/zinc/00/81/48/222008148.db2.gz	PCGRQDBCCHCWEQ-UHFFFAOYSA-N	-1	3	390.421	2.322	50	5		GEBAHM
O=C1CCCN1Cc1ccccc1C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000026832527	570439011	/nfs/dbraw/zinc/43/90/11/570439011.db2.gz	ZQUHPCILWTVZHQ-UHFFFAOYSA-N	-1	3	389.433	2.196	50	5		GEBAHM
Cc1cccc(C[N-]S(=O)(=O)[C@H]2CON(C)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	ZINC000034738642	570795809	/nfs/dbraw/zinc/79/58/09/570795809.db2.gz	FDNPOEWMOAQXJG-ZWKOTPCHSA-N	-1	3	391.449	2.310	50	5		GEBAHM
COc1cc(N2C(=O)[C@H]3C(c4ccc(F)cc4)=NOC3=C2[O-])c(C)cc1[N+](=O)[O-]	ZINC000103549459	570886921	/nfs/dbraw/zinc/88/69/21/570886921.db2.gz	AQXWXYAILJBGQP-RDJZCZTQSA-N	-1	3	399.334	2.343	50	5		GEBAHM
COc1cc(-n2c([O-])c3onc(-c4ccc(F)cc4)c3c2O)c(C)cc1[N+](=O)[O-]	ZINC000103549459	570886925	/nfs/dbraw/zinc/88/69/25/570886925.db2.gz	AQXWXYAILJBGQP-RDJZCZTQSA-N	-1	3	399.334	2.343	50	5		GEBAHM