smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1nn2c(ncc3c(=O)n([C@H](CS)C(=O)[O-])ccc32)c1-c1ccc(Cl)cc1	ZINC000040397495	522711946	/nfs/dbraw/zinc/71/19/46/522711946.db2.gz	BCTXZCYRKVJMMR-MRXNPFEDSA-N	-1	0	428.901	3.483	40	30		IGEBRM
C[C@@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000085902464	525115188	/nfs/dbraw/zinc/11/51/88/525115188.db2.gz	GVRNGYWCMOCWFQ-NVNAKIALSA-N	-1	0	432.561	3.272	40	30		IGEBRM
COc1ccc(Br)cc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2OC)C1=O	ZINC000408528555	555719381	/nfs/dbraw/zinc/71/93/81/555719381.db2.gz	BNAIFBXLJCWASG-GFCCVEGCSA-N	-1	0	446.257	3.068	40	30		IGEBRM
COc1ccccc1NC=C1C(=O)[N-]C(=S)N(c2ccc(Br)cc2)C1=O	ZINC000408742091	556215593	/nfs/dbraw/zinc/21/55/93/556215593.db2.gz	PCVRXUDKXNXUIE-RNDVCUHJSA-N	-1	0	432.299	3.224	40	30		IGEBRM
COC(=O)COc1ccccc1/C=C1\S/C(=N/c2ccc(C(=O)[O-])cc2)N(C)C1=O	ZINC000408793409	556857020	/nfs/dbraw/zinc/85/70/20/556857020.db2.gz	FICNJPIMIJWSAM-QDGHFPKDSA-N	-1	0	426.450	3.170	40	30		IGEBRM
C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc1OCC	ZINC000408807961	556861255	/nfs/dbraw/zinc/86/12/55/556861255.db2.gz	PJSNPBYHRCVMJF-MHWRWJLKSA-N	-1	0	440.839	3.123	40	30		IGEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC(=O)OC	ZINC000408858042	556871175	/nfs/dbraw/zinc/87/11/75/556871175.db2.gz	RMELXEJUSCEIRP-DEDYPNTBSA-N	-1	0	448.475	3.250	40	30		IGEBRM
COCCN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])cc2)S/C1=N\c1ccc(OC)cc1	ZINC000408940582	556896616	/nfs/dbraw/zinc/89/66/16/556896616.db2.gz	VCPZDMSCOYJGRE-CUNLUVCHSA-N	-1	0	442.493	3.409	40	30		IGEBRM
C=CCN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(I)c2[O-])C1=O	ZINC000409074899	556943525	/nfs/dbraw/zinc/94/35/25/556943525.db2.gz	NWTNHCZRXOTHAS-BJMVGYQFSA-N	-1	0	432.195	3.127	40	30		IGEBRM
C=CCOc1cccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)c1	ZINC000222756347	556999315	/nfs/dbraw/zinc/99/93/15/556999315.db2.gz	LRNUNBDRQHJGSL-UHFFFAOYSA-N	-1	0	430.511	3.464	40	30		IGEBRM
O=C([O-])c1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1	ZINC000409388803	557100212	/nfs/dbraw/zinc/10/02/12/557100212.db2.gz	XEMAVDXRSQFQCU-WSDLNYQXSA-N	-1	0	447.285	3.136	40	30		IGEBRM
CC1CCC2(CC1)N=C(N1CCN(c3cccc(C(F)(F)F)c3)CC1)NC([O-])=C2C#N	ZINC000020636726	520967953	/nfs/dbraw/zinc/96/79/53/520967953.db2.gz	ZVWOLOQFVLGBTL-GFBDMGBSSA-N	-1	0	433.478	3.402	40	30		IGEBRM
Cc1ccc([N+](=O)[O-])cc1NC=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O	ZINC000408535620	555764298	/nfs/dbraw/zinc/76/42/98/555764298.db2.gz	OHLOZSRSVXOJDD-AWEZNQCLSA-N	-1	0	445.229	3.267	40	30		IGEBRM
COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Cl)cc1OCC(=O)[O-]	ZINC000006073621	556827890	/nfs/dbraw/zinc/82/78/90/556827890.db2.gz	SRZRMNUOTQXZDM-HXUWFJFHSA-N	-1	0	430.844	3.166	40	30		IGEBRM
COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Cl)cc1OCC(=O)[O-]	ZINC000006073622	556827935	/nfs/dbraw/zinc/82/79/35/556827935.db2.gz	SRZRMNUOTQXZDM-FQEVSTJZSA-N	-1	0	430.844	3.166	40	30		IGEBRM
C[C@@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000008788874	556846312	/nfs/dbraw/zinc/84/63/12/556846312.db2.gz	GVRNGYWCMOCWFQ-TXWPPKSRSA-N	-1	0	432.561	3.272	40	30		IGEBRM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Cl	ZINC000408815612	556863155	/nfs/dbraw/zinc/86/31/55/556863155.db2.gz	XJPJPYZXJVVEDC-OQLLNIDSSA-N	-1	0	427.800	3.479	40	30		IGEBRM
COc1cc(/C=N\c2ccccc2O)cc(I)c1OCC(=O)[O-]	ZINC000408905033	556883865	/nfs/dbraw/zinc/88/38/65/556883865.db2.gz	SFJIQAKXNIGUJN-LSCVHKIXSA-N	-1	0	427.194	3.219	40	30		IGEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OC	ZINC000409070171	556944556	/nfs/dbraw/zinc/94/45/56/556944556.db2.gz	KYQMWWVDQJBSOG-LICLKQGHSA-N	-1	0	437.408	3.007	40	30		IGEBRM
O=C([O-])COc1c(Cl)cc(CN=Nc2ncccc2[N+](=O)[O-])cc1Br	ZINC000409071267	556945331	/nfs/dbraw/zinc/94/53/31/556945331.db2.gz	QGHHYYJYKJHRKK-NGYBGAFCSA-N	-1	0	429.614	3.315	40	30		IGEBRM
COc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)ccc1OCC(=O)[O-]	ZINC000409130020	556967318	/nfs/dbraw/zinc/96/73/18/556967318.db2.gz	LQXUEJARFQOIMB-SXGWCWSVSA-N	-1	0	446.868	3.212	40	30		IGEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)[O-])cc1	ZINC000409300878	557055594	/nfs/dbraw/zinc/05/55/94/557055594.db2.gz	ATFFNSGVAHTRKV-NSHDSACASA-N	-1	0	430.258	3.202	40	30		IGEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@@H](C)C(=O)[O-]	ZINC000409295442	557056325	/nfs/dbraw/zinc/05/63/25/557056325.db2.gz	QUZBKELERSBQLE-LBPRGKRZSA-N	-1	0	444.285	3.456	40	30		IGEBRM
COc1cc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3cccs3)cc2)nc(OC)n1	ZINC000100374250	557112906	/nfs/dbraw/zinc/11/29/06/557112906.db2.gz	HHMQPBVGMXTUKM-KTKRTIGZSA-N	-1	0	446.510	3.165	40	30		IGEBRM
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000261364234	568922496	/nfs/dbraw/zinc/92/24/96/568922496.db2.gz	KCOAIITWAGHLJR-GOSISDBHSA-O	-1	0	440.461	3.010	40	30		IGEBRM
CCOC(=O)C/C(=C/c1ccc2c(c1)OCO2)C(=O)c1c([O-])c2ccccc2n(C)c1=O	ZINC000103579229	520432004	/nfs/dbraw/zinc/43/20/04/520432004.db2.gz	IEWRYIGILKJVCX-GDNBJRDFSA-N	-1	0	435.432	3.192	40	30		IGEBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccccc3I)C2=O)cc1	ZINC000408538276	555777660	/nfs/dbraw/zinc/77/76/60/555777660.db2.gz	ZVMFECUWMWGIGI-CYBMUJFWSA-N	-1	0	447.232	3.201	40	30		IGEBRM
CCCCNC(=O)N=S(=O)([O-])c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1	ZINC000002889848	555859402	/nfs/dbraw/zinc/85/94/02/555859402.db2.gz	HFEFXIANRULXOU-UHFFFAOYSA-N	-1	0	434.474	3.148	40	30		IGEBRM
C#CCOc1ccccc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(Br)cc2C)C1=O	ZINC000408896712	556881228	/nfs/dbraw/zinc/88/12/28/556881228.db2.gz	HODMKDYVRVZBFZ-VBKFSLOCSA-N	-1	0	439.265	3.436	40	30		IGEBRM
COc1cc(/C=N/c2ccc(C#N)cc2)cc(I)c1OCC(=O)[O-]	ZINC000408904085	556883732	/nfs/dbraw/zinc/88/37/32/556883732.db2.gz	DMZBWBDYAVSGJX-AWQFTUOYSA-N	-1	0	436.205	3.385	40	30		IGEBRM
C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1OC	ZINC000409129864	556967310	/nfs/dbraw/zinc/96/73/10/556967310.db2.gz	MLBHZGFLAXXFBP-AWNIVKPZSA-N	-1	0	428.260	3.143	40	30		IGEBRM
COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)ccc1OCC(=O)[O-]	ZINC000409402323	557102561	/nfs/dbraw/zinc/10/25/61/557102561.db2.gz	HHEJISQWTMQINO-UHFFFAOYSA-N	-1	0	429.432	3.418	40	30		IGEBRM
COc1ccc([C@H]2C(C)=Nc3ccccc3[N-]C2=NC(=O)CN2CCN(C)CC2)cc1OC	ZINC000023352608	557313635	/nfs/dbraw/zinc/31/36/35/557313635.db2.gz	KLVXFOUOZQMEMI-XMMPIXPASA-N	-1	0	449.555	3.178	40	30		IGEBRM
C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1OCC	ZINC000108973612	569253299	/nfs/dbraw/zinc/25/32/99/569253299.db2.gz	IWMXTEULWSYEAA-CPNJWEJPSA-N	-1	0	434.448	3.081	40	30		IGEBRM
N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1/NC(=O)N(CC(=O)[O-])C1=O	ZINC000408596438	569286485	/nfs/dbraw/zinc/28/64/85/569286485.db2.gz	ZETPELYOFBHPNE-RGVLZGJSSA-N	-1	0	427.416	3.268	40	30		IGEBRM
C=CCOc1cccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c1	ZINC000225881642	519058126	/nfs/dbraw/zinc/05/81/26/519058126.db2.gz	DZBSEARMHJNSKY-UHFFFAOYSA-N	-1	0	430.511	3.464	40	30		IGEBRM
C[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000059485656	524965481	/nfs/dbraw/zinc/96/54/81/524965481.db2.gz	GVRNGYWCMOCWFQ-BMTOINPGSA-N	-1	0	432.561	3.272	40	30		IGEBRM
Cc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)cc1	ZINC000408536965	555767210	/nfs/dbraw/zinc/76/72/10/555767210.db2.gz	UECBKJYLZSXQNE-HNNXBMFYSA-N	-1	0	447.232	3.201	40	30		IGEBRM
COC(=O)c1ccccc1NC=C1C(=O)[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C1=O	ZINC000408536391	555771566	/nfs/dbraw/zinc/77/15/66/555771566.db2.gz	RFPFKWUTFTXDRI-CQSZACIVSA-N	-1	0	433.342	3.094	40	30		IGEBRM
Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cccc(I)c3)C2=O)c1	ZINC000408536581	555772974	/nfs/dbraw/zinc/77/29/74/555772974.db2.gz	SDLMYGUDSURSEP-OAHLLOKOSA-N	-1	0	447.232	3.201	40	30		IGEBRM
COc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1	ZINC000408744035	556224542	/nfs/dbraw/zinc/22/45/42/556224542.db2.gz	YHEMJSYZDCNSBL-VYXQJKENSA-N	-1	0	432.299	3.224	40	30		IGEBRM
CCOc1cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)ccc1OCC(=O)[O-]	ZINC000408794364	556857013	/nfs/dbraw/zinc/85/70/13/556857013.db2.gz	IWEBENCSTZACKH-OAQYLSRUSA-N	-1	0	449.459	3.290	40	30		IGEBRM
C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3C)C2=O)cc1	ZINC000408898912	556883630	/nfs/dbraw/zinc/88/36/30/556883630.db2.gz	NEPFKUMKWFYFSP-ATVHPVEESA-N	-1	0	439.265	3.436	40	30		IGEBRM
O=C([O-])COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1I	ZINC000408909180	556887340	/nfs/dbraw/zinc/88/73/40/556887340.db2.gz	FKKAGVFAGIFXHZ-UHFFFAOYSA-N	-1	0	434.185	3.217	40	30		IGEBRM
CCOc1cc(CN=Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCC(=O)[O-]	ZINC000409090896	556951878	/nfs/dbraw/zinc/95/18/78/556951878.db2.gz	RFRNRSUHEJJFKH-UFWORHAWSA-N	-1	0	439.222	3.060	40	30		IGEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@@H](C)C(=O)[O-]	ZINC000409286905	557050952	/nfs/dbraw/zinc/05/09/52/557050952.db2.gz	REULPWNFMITROA-NSHDSACASA-N	-1	0	430.258	3.202	40	30		IGEBRM
C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000104052709	557141321	/nfs/dbraw/zinc/14/13/21/557141321.db2.gz	HDXHCNWPPBMIKF-UNOMPAQXSA-N	-1	0	436.489	3.048	40	30		IGEBRM
CC1CCC2(CC1)N=C(N1CCN(c3cccc(C(F)(F)F)c3)CC1)NC([O-])=C2C#N	ZINC000020636728	520967087	/nfs/dbraw/zinc/96/70/87/520967087.db2.gz	ZVWOLOQFVLGBTL-BPVAQJAMSA-N	-1	0	433.478	3.402	40	30		IGEBRM
COc1ccc(OC)c(NC=C2C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1	ZINC000408530730	555725731	/nfs/dbraw/zinc/72/57/31/555725731.db2.gz	FRNIBLPMWHYWBT-CQSZACIVSA-N	-1	0	435.358	3.324	40	30		IGEBRM
COc1ccc(Br)cc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2F)C1=O	ZINC000408534189	555750174	/nfs/dbraw/zinc/75/01/74/555750174.db2.gz	LQDAPDNYBNPCET-LLVKDONJSA-N	-1	0	434.221	3.198	40	30		IGEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc([N+](=O)[O-])c1	ZINC000408740878	556213248	/nfs/dbraw/zinc/21/32/48/556213248.db2.gz	IVPFFAMPFDUTFY-FRSZACSASA-N	-1	0	447.270	3.124	40	30		IGEBRM
COc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1	ZINC000408744034	556224466	/nfs/dbraw/zinc/22/44/66/556224466.db2.gz	YHEMJSYZDCNSBL-IXJMWADBSA-N	-1	0	432.299	3.224	40	30		IGEBRM
COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)ccc1OCC(=O)[O-]	ZINC000408748769	556230699	/nfs/dbraw/zinc/23/06/99/556230699.db2.gz	HGLCWWSMESPQLG-RQZCQDPDSA-N	-1	0	443.437	3.267	40	30		IGEBRM
COc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(OC)c(OC(C)=O)c(OC)c2)cc1	ZINC000001819054	556757936	/nfs/dbraw/zinc/75/79/36/556757936.db2.gz	VDFHIHGZGBPMOH-NHDPSOOVSA-N	-1	0	428.470	3.441	40	30		IGEBRM
C#CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O	ZINC000408814315	556865318	/nfs/dbraw/zinc/86/53/18/556865318.db2.gz	OXRFHUPXOBVILX-FOWTUZBSSA-N	-1	0	425.238	3.128	40	30		IGEBRM
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC(=O)[O-])c(OC)c1	ZINC000408845211	556868600	/nfs/dbraw/zinc/86/86/00/556868600.db2.gz	VGNIBDQUPWXVLP-OAQYLSRUSA-N	-1	0	449.459	3.290	40	30		IGEBRM
C#CCOc1ccc(Br)cc1/C=C1/C(=O)[N-]C(=O)N(c2ccccc2F)C1=O	ZINC000408875341	556875315	/nfs/dbraw/zinc/87/53/15/556875315.db2.gz	JQLVJWGGAOGKNC-KAMYIIQDSA-N	-1	0	443.228	3.267	40	30		IGEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@H](C)C(=O)[O-]	ZINC000409286904	557050957	/nfs/dbraw/zinc/05/09/57/557050957.db2.gz	REULPWNFMITROA-LLVKDONJSA-N	-1	0	430.258	3.202	40	30		IGEBRM
CCOc1cc(/C=N/NCc2ccccc2OC)cc(Br)c1OCC(=O)[O-]	ZINC000020763343	557127327	/nfs/dbraw/zinc/12/73/27/557127327.db2.gz	LXHQSPASCYOQFI-UFFVCSGVSA-N	-1	0	437.290	3.444	40	30		IGEBRM
CCOc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc([N+](=O)[O-])cc3)c(C#N)c2=O)cc1	ZINC000409199056	569287158	/nfs/dbraw/zinc/28/71/58/569287158.db2.gz	GWRTWACMZLWXNX-XGICHPGQSA-N	-1	0	432.392	3.280	40	30		IGEBRM
CCOc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(OC)c(OC)c3)c(C#N)c2=O)cc1	ZINC000409194890	569287196	/nfs/dbraw/zinc/28/71/96/569287196.db2.gz	DXLOHKAUTLSBAD-WZUFQYTHSA-N	-1	0	447.447	3.389	40	30		IGEBRM
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000261364235	569315746	/nfs/dbraw/zinc/31/57/46/569315746.db2.gz	KCOAIITWAGHLJR-SFHVURJKSA-O	-1	0	440.461	3.010	40	30		IGEBRM
C[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)[O-])c5O)[C@@H]3[C@H](C[C@@H]1C4)O2	ZINC000029050726	569425252	/nfs/dbraw/zinc/42/52/52/569425252.db2.gz	CSOMAHTTWTVBFL-OFBLZTNGSA-N	-1	0	441.480	3.234	40	30	in-vivo	IGEBRM
COc1ccc(Br)cc1NC=C1C(=O)[N-]C(=O)N(c2cccc(C)c2)C1=O	ZINC000408530860	555726334	/nfs/dbraw/zinc/72/63/34/555726334.db2.gz	FYCRSSFRHHHMLT-AWEZNQCLSA-N	-1	0	430.258	3.368	40	30		IGEBRM
C=CCN1C(=O)/C(=C/c2cn(Cc3cccc(C(=O)[O-])c3)c3ccccc23)C(=O)NC1=S	ZINC000408902645	556885328	/nfs/dbraw/zinc/88/53/28/556885328.db2.gz	PEIVBWALHMGDMG-XDHOZWIPSA-N	-1	0	445.500	3.201	40	30		IGEBRM
C=CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000408940004	556896362	/nfs/dbraw/zinc/89/63/62/556896362.db2.gz	NIFWVWSQXTYVJC-LFIBNONCSA-N	-1	0	427.800	3.479	40	30		IGEBRM
C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OC	ZINC000409076108	556944011	/nfs/dbraw/zinc/94/40/11/556944011.db2.gz	XVZFVYVFPFVTEX-XSFVSMFZSA-N	-1	0	446.459	3.111	40	30		IGEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)[O-]	ZINC000409274627	557043379	/nfs/dbraw/zinc/04/33/79/557043379.db2.gz	FBXQBGULCKTCAJ-UHFFFAOYSA-N	-1	0	430.258	3.067	40	30		IGEBRM
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2[O-])nnc1-c1ccccc1O	ZINC000409412265	557104046	/nfs/dbraw/zinc/10/40/46/557104046.db2.gz	CXZCYUDDBVYYRZ-UHFFFAOYSA-N	-1	0	427.442	3.181	40	30		IGEBRM
O=[N+]([O-])c1ccc(NN=Cc2cc([N+](=O)[O-])cc(Br)c2[O-])c([N+](=O)[O-])c1	ZINC000112254793	557238482	/nfs/dbraw/zinc/23/84/82/557238482.db2.gz	UVHMAZDEBXDTNB-GIDUJCDVSA-N	-1	0	426.139	3.325	40	30		IGEBRM
C=CCOc1cc(Br)c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1OC	ZINC000096893033	557838746	/nfs/dbraw/zinc/83/87/46/557838746.db2.gz	IYUGIFSPCOPHBL-GDNBJRDFSA-N	-1	0	429.270	3.484	40	30		IGEBRM
O=C1Nc2ccccc2/C1=N/N=C/c1cc(Cl)cc(I)c1[O-]	ZINC000036617125	527090163	/nfs/dbraw/zinc/09/01/63/527090163.db2.gz	GWSCTBIOLOUSQV-CNHKJKLMSA-N	-1	0	425.613	3.426	40	30		IGEBRM
COc1ccc(Br)cc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2C)C1=O	ZINC000408527904	555724425	/nfs/dbraw/zinc/72/44/25/555724425.db2.gz	AIESRAYKNKFVLO-CYBMUJFWSA-N	-1	0	430.258	3.368	40	30		IGEBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(I)cc3)C2=O)cc1	ZINC000408537883	555782893	/nfs/dbraw/zinc/78/28/93/555782893.db2.gz	XXKYTEIJQZASRK-HNNXBMFYSA-N	-1	0	447.232	3.201	40	30		IGEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC(=O)OC	ZINC000408783944	556855359	/nfs/dbraw/zinc/85/53/59/556855359.db2.gz	QXHFYYAILUDBBU-DEDYPNTBSA-N	-1	0	448.475	3.250	40	30		IGEBRM
C#CCOc1cc(OC)ccc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(OCCC)cc2)C1=O	ZINC000408895987	556880883	/nfs/dbraw/zinc/88/08/83/556880883.db2.gz	GIKJTFVUIQHUCC-ZHZULCJRSA-N	-1	0	434.448	3.162	40	30		IGEBRM
COC(=O)COc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)c1	ZINC000409073796	556946721	/nfs/dbraw/zinc/94/67/21/556946721.db2.gz	TUVYWEPFNXLFIM-BYFAHHBGSA-N	-1	0	426.450	3.170	40	30		IGEBRM
C#CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)c1	ZINC000409128047	556966318	/nfs/dbraw/zinc/96/63/18/556966318.db2.gz	RIZCIHLNKWFJKW-ZHZULCJRSA-N	-1	0	448.475	3.158	40	30		IGEBRM
O=C([O-])c1ccccc1-c1ccc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)o1	ZINC000409214579	557009250	/nfs/dbraw/zinc/00/92/50/557009250.db2.gz	WEYNUNUPRAZZHE-IWIPYMOSSA-N	-1	0	447.499	3.476	40	30		IGEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000409292445	557050098	/nfs/dbraw/zinc/05/00/98/557050098.db2.gz	TVDBWNVCZZLJTK-UHFFFAOYSA-N	-1	0	447.245	3.226	40	30		IGEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)C(=O)[O-])c1	ZINC000409300003	557055259	/nfs/dbraw/zinc/05/52/59/557055259.db2.gz	WOVCQAJYHHZJTJ-NSHDSACASA-N	-1	0	430.258	3.202	40	30		IGEBRM
COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000409353233	557080246	/nfs/dbraw/zinc/08/02/46/557080246.db2.gz	IJGVISCDKMRDFC-UHFFFAOYSA-N	-1	0	445.431	3.270	40	30		IGEBRM
Cc1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N=C3C=CC(C(=O)[O-])=CC3)C2)ccc1Cl	ZINC000409416048	557110636	/nfs/dbraw/zinc/11/06/36/557110636.db2.gz	WENRNZQURKRLTF-OAHLLOKOSA-N	-1	0	436.917	3.470	40	30		IGEBRM
CCCc1cc(=O)[nH]c(NN=Cc2cc(Br)cc(Br)c2[O-])n1	ZINC000003947097	569212061	/nfs/dbraw/zinc/21/20/61/569212061.db2.gz	REZCGPLLFLJUPV-REZTVBANSA-N	-1	0	430.100	3.399	40	30		IGEBRM
CCOC(=O)COc1ccc(C=C2SC(=N)C(c3nnc(CC)s3)=C2[O-])cc1OC	ZINC000033762612	569261878	/nfs/dbraw/zinc/26/18/78/569261878.db2.gz	UHZWHNFUINKGNZ-WMUKTUJZSA-N	-1	0	447.538	3.469	40	30		IGEBRM
CC(=O)c1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c1	ZINC000408739843	556210959	/nfs/dbraw/zinc/21/09/59/556210959.db2.gz	AXTHDYOAISDBAE-CTJICSLTSA-N	-1	0	444.310	3.418	40	30		IGEBRM
Cc1cc(C)n(/N=C/c2cc(Br)cc(Br)c2[O-])c(=O)c1C#N	ZINC000095364752	556756532	/nfs/dbraw/zinc/75/65/32/556756532.db2.gz	BQVSPEAQCUEXBL-FBCYGCLPSA-N	-1	0	425.080	3.450	40	30		IGEBRM
COC(=O)c1ccc(Cl)c(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)c1	ZINC000408762597	556828974	/nfs/dbraw/zinc/82/89/74/556828974.db2.gz	LFVXLTARECQQCI-FIEDDBFWSA-N	-1	0	429.885	3.201	40	30		IGEBRM
C#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O	ZINC000408801670	556858557	/nfs/dbraw/zinc/85/85/57/556858557.db2.gz	VEAXMAIJMQGFGD-SFQUDFHCSA-N	-1	0	439.265	3.436	40	30		IGEBRM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC	ZINC000408818305	556864490	/nfs/dbraw/zinc/86/44/90/556864490.db2.gz	VCJQPKCCNFPBPV-GZTJUZNOSA-N	-1	0	437.408	3.225	40	30		IGEBRM
CC/N=C1/S/C(=C/c2cc(OC)c(OCC(=O)[O-])cc2Br)C(=O)N1CC	ZINC000408928841	556893407	/nfs/dbraw/zinc/89/34/07/556893407.db2.gz	FEWATPXHYQRSKH-AEVILUGTSA-N	-1	0	443.319	3.233	40	30		IGEBRM
C=CCc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc(OCC)c1O	ZINC000015231322	556979555	/nfs/dbraw/zinc/97/95/55/556979555.db2.gz	DUGDZHKWYNBPJW-BOPFTXTBSA-N	-1	0	426.469	3.490	40	30		IGEBRM
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)[O-])c1	ZINC000409337612	557072777	/nfs/dbraw/zinc/07/27/77/557072777.db2.gz	ZWZGMRHIKBNJHW-UHFFFAOYSA-N	-1	0	444.285	3.457	40	30		IGEBRM
C#CCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3cccs3)C2=O)cc1OC	ZINC000409347723	557075824	/nfs/dbraw/zinc/07/58/24/557075824.db2.gz	QZIDOIZNLDXMGU-WJDWOHSUSA-N	-1	0	430.532	3.315	40	30		IGEBRM
COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000409353107	557080348	/nfs/dbraw/zinc/08/03/48/557080348.db2.gz	GTWVYNNDZQWAJW-UHFFFAOYSA-N	-1	0	445.431	3.270	40	30		IGEBRM
Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1ccc(O[C@H](C)C(=O)[O-])cc1	ZINC000409359052	557085945	/nfs/dbraw/zinc/08/59/45/557085945.db2.gz	MQAGLGHFKRRROP-MRXNPFEDSA-N	-1	0	446.463	3.244	40	30		IGEBRM
COC(=O)c1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccc(Cl)cc3)nc2C(=O)[O-])cc1	ZINC000409194883	569287207	/nfs/dbraw/zinc/28/72/07/569287207.db2.gz	DVMFACQVXNVGTF-WCIBSUBMSA-N	-1	0	435.823	3.413	40	30		IGEBRM
C=CCn1c(=O)c2cc(Br)cc(Br)c2nc1SCC(=O)[O-]	ZINC000004294396	519158708	/nfs/dbraw/zinc/15/87/08/519158708.db2.gz	RTQNSRHEGDUSCQ-UHFFFAOYSA-N	-1	0	434.109	3.284	40	30		IGEBRM
O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1ccccc1I	ZINC000408743056	556216034	/nfs/dbraw/zinc/21/60/34/556216034.db2.gz	YYVGEMBBPYRLJB-AINDZBIGSA-N	-1	0	449.273	3.058	40	30		IGEBRM
CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])S2)cc1	ZINC000032139000	556536824	/nfs/dbraw/zinc/53/68/24/556536824.db2.gz	VPMABLJQRPACMC-OVCLIPMQSA-N	-1	0	430.398	3.499	40	30		IGEBRM
C=CCOc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1	ZINC000225849740	556683171	/nfs/dbraw/zinc/68/31/71/556683171.db2.gz	HMOUGCRAMGHGAC-UHFFFAOYSA-N	-1	0	430.511	3.464	40	30		IGEBRM
C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OC	ZINC000408776750	556847600	/nfs/dbraw/zinc/84/76/00/556847600.db2.gz	RASNVGXWUWGBNP-XSFVSMFZSA-N	-1	0	430.460	3.411	40	30		IGEBRM
C#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2)C1=O	ZINC000408805081	556860357	/nfs/dbraw/zinc/86/03/57/556860357.db2.gz	DISGLAILDUGNHE-FOWTUZBSSA-N	-1	0	425.238	3.128	40	30		IGEBRM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1Cl	ZINC000408816788	556864001	/nfs/dbraw/zinc/86/40/01/556864001.db2.gz	VHCYOVDBVKMOLC-LFIBNONCSA-N	-1	0	440.839	3.358	40	30		IGEBRM
COc1cc(/C=N\c2cccc(O)c2)cc(I)c1OCC(=O)[O-]	ZINC000408905265	556883931	/nfs/dbraw/zinc/88/39/31/556883931.db2.gz	WDHKYQBKNPCQMK-LSCVHKIXSA-N	-1	0	427.194	3.219	40	30		IGEBRM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC	ZINC000408936821	556895924	/nfs/dbraw/zinc/89/59/24/556895924.db2.gz	LBHOTXRQIDLHMQ-SFQUDFHCSA-N	-1	0	437.408	3.225	40	30		IGEBRM
Cc1cc(C(=O)[O-])ccc1N=C1S/C(=C\c2ccc(N3CCOCC3)o2)C(=O)N1C	ZINC000409016514	556921270	/nfs/dbraw/zinc/92/12/70/556921270.db2.gz	CXUNVFLUXODGIY-IMYPBHDKSA-N	-1	0	427.482	3.357	40	30		IGEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3OCC)C2=O)cc(OC)c1OC	ZINC000409245722	557027328	/nfs/dbraw/zinc/02/73/28/557027328.db2.gz	YEENJRFMMFWCTH-GHRIWEEISA-N	-1	0	436.464	3.497	40	30		IGEBRM
CC/N=C1\S/C(=C\c2cc([N+](=O)[O-])cc(I)c2[O-])C(=O)N1CC	ZINC000059104320	557814064	/nfs/dbraw/zinc/81/40/64/557814064.db2.gz	WISWZAYDBXLCGF-PYMZAMRJSA-N	-1	0	447.254	3.217	40	30		IGEBRM
C=CCOc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1	ZINC000222793953	519041392	/nfs/dbraw/zinc/04/13/92/519041392.db2.gz	XDMZWIXCIRNRMB-UHFFFAOYSA-N	-1	0	430.511	3.464	40	30		IGEBRM
COc1ccccc1[N-]N=C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1	ZINC000001946248	555726367	/nfs/dbraw/zinc/72/63/67/555726367.db2.gz	ILNOXAOATPXYPR-UHFFFAOYSA-N	-1	0	430.507	3.326	40	30		IGEBRM
COc1ccc(Br)cc1NC=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O	ZINC000408533029	555745598	/nfs/dbraw/zinc/74/55/98/555745598.db2.gz	JCCFWOPHUMHFIT-AWEZNQCLSA-N	-1	0	430.258	3.368	40	30		IGEBRM
CCOC(=O)COc1ccc(C=C2SC(=N)C(c3nnc(CC)s3)=C2[O-])cc1OC	ZINC000136572977	556722674	/nfs/dbraw/zinc/72/26/74/556722674.db2.gz	UHZWHNFUINKGNZ-SVEGRRODSA-N	-1	0	447.538	3.469	40	30		IGEBRM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc1Br	ZINC000408809563	556861836	/nfs/dbraw/zinc/86/18/36/556861836.db2.gz	OHMNTXOQYWXGOU-XNTDXEJSSA-N	-1	0	443.253	3.386	40	30		IGEBRM
COc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)ccc1O[C@@H](C)C(=O)[O-]	ZINC000409012356	556918677	/nfs/dbraw/zinc/91/86/77/556918677.db2.gz	JKNOMUFLIRRAHX-CRRPLPBISA-N	-1	0	428.466	3.013	40	30		IGEBRM
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C1=O	ZINC000409056628	556934146	/nfs/dbraw/zinc/93/41/46/556934146.db2.gz	NBYBOLDCYOZZKB-WJDWOHSUSA-N	-1	0	440.433	3.162	40	30		IGEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])cc1	ZINC000409280465	557046372	/nfs/dbraw/zinc/04/63/72/557046372.db2.gz	KHYFSCCCGDYTEJ-UHFFFAOYSA-N	-1	0	430.258	3.067	40	30		IGEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)C(=O)[O-])c1	ZINC000409300001	557055237	/nfs/dbraw/zinc/05/52/37/557055237.db2.gz	WOVCQAJYHHZJTJ-LLVKDONJSA-N	-1	0	430.258	3.202	40	30		IGEBRM
COc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409361579	557082557	/nfs/dbraw/zinc/08/25/57/557082557.db2.gz	SMMQVJAJIDGJDD-UHFFFAOYSA-N	-1	0	445.431	3.270	40	30		IGEBRM
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N=C3C=CC(C(=O)[O-])=CC3)C2)cc1Cl	ZINC000409416027	557110617	/nfs/dbraw/zinc/11/06/17/557110617.db2.gz	YVEOAERJMWTIDU-HNNXBMFYSA-N	-1	0	436.917	3.470	40	30		IGEBRM
N#CCc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1	ZINC000223231072	557448932	/nfs/dbraw/zinc/44/89/32/557448932.db2.gz	IZFYSNJUPUFDKW-UHFFFAOYSA-N	-1	0	433.902	3.311	40	30		IGEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(OCC)c3)C2=O)cc(OC)c1O	ZINC000009056454	555507721	/nfs/dbraw/zinc/50/77/21/555507721.db2.gz	LZXHDGITASCTMV-WOJGMQOQSA-N	-1	0	438.505	3.359	40	30		IGEBRM
CN(C)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1	ZINC000408534847	555755300	/nfs/dbraw/zinc/75/53/00/555755300.db2.gz	MQUKFLLSKDVQBH-INIZCTEOSA-N	-1	0	429.274	3.117	40	30		IGEBRM
O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1ccccc1I	ZINC000408743058	556215974	/nfs/dbraw/zinc/21/59/74/556215974.db2.gz	YYVGEMBBPYRLJB-NJDFMEINSA-N	-1	0	449.273	3.058	40	30		IGEBRM
CCOC(=O)c1c(C)c(C)sc1NC=C1C(=O)[N-]C(=S)N(c2ccccc2)C1=O	ZINC000408743147	556216084	/nfs/dbraw/zinc/21/60/84/556216084.db2.gz	ZMBCYKSALBBQPJ-MNUWJXFPSA-N	-1	0	429.523	3.308	40	30		IGEBRM
COC(=O)c1cc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)ccc1Cl	ZINC000408767557	556829977	/nfs/dbraw/zinc/82/99/77/556829977.db2.gz	YLXZREQHSSLWAW-GRKWUUPQSA-N	-1	0	429.885	3.201	40	30		IGEBRM
COC(=O)c1cc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)ccc1Cl	ZINC000408767558	556830262	/nfs/dbraw/zinc/83/02/62/556830262.db2.gz	YLXZREQHSSLWAW-ISXXMWLLSA-N	-1	0	429.885	3.201	40	30		IGEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCC(=O)OCC	ZINC000408786997	556856706	/nfs/dbraw/zinc/85/67/06/556856706.db2.gz	PMGVAGYAVBYEAK-XSFVSMFZSA-N	-1	0	448.475	3.332	40	30		IGEBRM
COc1ccc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc1[N+](=O)[O-]	ZINC000409041769	556929504	/nfs/dbraw/zinc/92/95/04/556929504.db2.gz	JQPACWZQRHWZQF-UHFFFAOYSA-N	-1	0	426.425	3.101	40	30		IGEBRM
C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)OCC)c3)o2)C1=O	ZINC000409214632	557009214	/nfs/dbraw/zinc/00/92/14/557009214.db2.gz	WOVIYFOPZNCCBO-PTNGSMBKSA-N	-1	0	428.828	3.425	40	30		IGEBRM
COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC)c3O[C@@H](C)C(=O)[O-])S2)cc1	ZINC000409242769	557032565	/nfs/dbraw/zinc/03/25/65/557032565.db2.gz	SYZUXDIMYOCRGJ-UEMWTREESA-N	-1	0	428.466	3.447	40	30		IGEBRM
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])cc1	ZINC000409324488	557059465	/nfs/dbraw/zinc/05/94/65/557059465.db2.gz	UKKAPXYCDNICJB-UHFFFAOYSA-N	-1	0	444.285	3.457	40	30		IGEBRM
Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1ccc(O[C@@H](C)C(=O)[O-])cc1	ZINC000409359049	557085950	/nfs/dbraw/zinc/08/59/50/557085950.db2.gz	MQAGLGHFKRRROP-INIZCTEOSA-N	-1	0	446.463	3.244	40	30		IGEBRM
COc1ccc(/C=N/N=C2\S[C@H](CC(=O)[O-])C(=O)N2c2ccc(C)cc2)cc1OC	ZINC000059475396	557824664	/nfs/dbraw/zinc/82/46/64/557824664.db2.gz	OAJQSAYOAICSIR-ZNGVHOCQSA-N	-1	0	427.482	3.325	40	30		IGEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(CC)cc3)C2=O)cc1OCC	ZINC000107905678	569251639	/nfs/dbraw/zinc/25/16/39/569251639.db2.gz	AJOKYCNXADYHKG-XMHGGMMESA-N	-1	0	434.517	3.491	40	30		IGEBRM
COc1cc(/C=C2/NC(=O)[N-]C2=O)cc(Br)c1OCc1ccccc1C#N	ZINC000408918242	569286643	/nfs/dbraw/zinc/28/66/43/569286643.db2.gz	HXRLWVNQTRNBLI-VIZOYTHASA-N	-1	0	428.242	3.089	40	30		IGEBRM
CC(C)(CC(=O)[O-])CC(=O)N1C[C@H]2C[C@@H](C1)Cn1c2ccc(-c2cccc(C#N)c2)c1=O	ZINC000005433732	291353949	/nfs/dbraw/zinc/35/39/49/291353949.db2.gz	VYCBWDLYTLALOK-PKOBYXMFSA-N	-1	0	433.508	3.224	40	30	biogenic,in-vitro	IGEBRM
COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCC(=O)[O-])c(OC)c1	ZINC000013454270	525222274	/nfs/dbraw/zinc/22/22/74/525222274.db2.gz	RSBCTAZYOOYJAC-HXUWFJFHSA-N	-1	0	443.427	3.286	40	30		IGEBRM
COc1ccc(Br)cc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2C)C1=O	ZINC000408527910	555724693	/nfs/dbraw/zinc/72/46/93/555724693.db2.gz	AIESRAYKNKFVLO-ZDUSSCGKSA-N	-1	0	430.258	3.368	40	30		IGEBRM
COc1ccc(Br)cc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2F)C1=O	ZINC000408534190	555750210	/nfs/dbraw/zinc/75/02/10/555750210.db2.gz	LQDAPDNYBNPCET-NSHDSACASA-N	-1	0	434.221	3.198	40	30		IGEBRM
CN(C)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1	ZINC000408742183	556215611	/nfs/dbraw/zinc/21/56/11/556215611.db2.gz	PZWFRXIHDXAHPP-BTZNOAQDSA-N	-1	0	445.342	3.282	40	30		IGEBRM
CC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1	ZINC000408743076	556216006	/nfs/dbraw/zinc/21/60/06/556216006.db2.gz	UMQOOUOFPZAZHU-PPAWOMOGSA-N	-1	0	444.310	3.418	40	30		IGEBRM
COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1OC	ZINC000008926776	556852378	/nfs/dbraw/zinc/85/23/78/556852378.db2.gz	AJEOYZTWEYAZKD-FQEVSTJZSA-N	-1	0	443.427	3.286	40	30		IGEBRM
CCOc1cc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)ccc1OCC(=O)[O-]	ZINC000408794355	556856934	/nfs/dbraw/zinc/85/69/34/556856934.db2.gz	IWEBENCSTZACKH-NRFANRHFSA-N	-1	0	449.459	3.290	40	30		IGEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1Br	ZINC000408814659	556865312	/nfs/dbraw/zinc/86/53/12/556865312.db2.gz	VXUODJARCFZVMI-RVDMUPIBSA-N	-1	0	425.238	3.128	40	30		IGEBRM
CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCC(=O)[O-]	ZINC000408912785	556886556	/nfs/dbraw/zinc/88/65/56/556886556.db2.gz	RZOXFJMXNIXJJK-GXHLCREISA-N	-1	0	439.222	3.060	40	30		IGEBRM
O=C([O-])COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1I	ZINC000408911876	556888454	/nfs/dbraw/zinc/88/84/54/556888454.db2.gz	OSTBHXYOUNNSMR-IUXPMGMMSA-N	-1	0	441.181	3.109	40	30		IGEBRM
CN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC1=Nc1ccc(N2CCOCC2)cc1	ZINC000408962341	556901428	/nfs/dbraw/zinc/90/14/28/556901428.db2.gz	HOWYIGQLQDRKHJ-SBRLEDFTSA-N	-1	0	440.481	3.371	40	30		IGEBRM
COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC#N	ZINC000408986541	556909564	/nfs/dbraw/zinc/90/95/64/556909564.db2.gz	MVKWWRZSURRUJZ-DHDCSXOGSA-N	-1	0	425.828	3.226	40	30		IGEBRM
CN(C)c1ccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)c(OCC(=O)[O-])c1	ZINC000409406611	557106675	/nfs/dbraw/zinc/10/66/75/557106675.db2.gz	RFLAPWPWXUZJLE-UHFFFAOYSA-N	-1	0	442.475	3.475	40	30		IGEBRM
C=CCOc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc1	ZINC000002351264	519049305	/nfs/dbraw/zinc/04/93/05/519049305.db2.gz	YFERFOGTJPLYJI-DAYGRLMNSA-N	-1	0	426.416	3.417	40	30		IGEBRM
Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccccc3I)C2=O)c1	ZINC000408530285	555726897	/nfs/dbraw/zinc/72/68/97/555726897.db2.gz	DVAXVHFWHSDHES-ZDUSSCGKSA-N	-1	0	447.232	3.201	40	30		IGEBRM
O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(I)cc1	ZINC000408739613	556210639	/nfs/dbraw/zinc/21/06/39/556210639.db2.gz	DBMPODBICPTHAF-FVOVHSBVSA-N	-1	0	449.273	3.058	40	30		IGEBRM
O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1cccc(I)c1	ZINC000408742025	556215581	/nfs/dbraw/zinc/21/55/81/556215581.db2.gz	UJFSNAAJBRCHJU-FVOVHSBVSA-N	-1	0	449.273	3.058	40	30		IGEBRM
CCOC(=O)c1ccc(NC(=O)CSc2sc3c([nH]c(=O)cc3[O-])c2C#N)cc1	ZINC000013568713	556697689	/nfs/dbraw/zinc/69/76/89/556697689.db2.gz	HHAFQKNDOPYGFG-UHFFFAOYSA-N	-1	0	429.479	3.074	40	30		IGEBRM
COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1OC	ZINC000008926775	556852400	/nfs/dbraw/zinc/85/24/00/556852400.db2.gz	AJEOYZTWEYAZKD-HXUWFJFHSA-N	-1	0	443.427	3.286	40	30		IGEBRM
C#CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	ZINC000408802344	556859300	/nfs/dbraw/zinc/85/93/00/556859300.db2.gz	ZHNTWCBNPBPVIO-XSFVSMFZSA-N	-1	0	441.399	3.426	40	30		IGEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OC	ZINC000409075854	556943853	/nfs/dbraw/zinc/94/38/53/556943853.db2.gz	USVVFJPVTVTBGB-GZTJUZNOSA-N	-1	0	437.408	3.007	40	30		IGEBRM
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000409328564	557062932	/nfs/dbraw/zinc/06/29/32/557062932.db2.gz	XREBIVWZBKBLBF-UHFFFAOYSA-N	-1	0	438.509	3.493	40	30		IGEBRM
COc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OCc1cccc(C(=O)[O-])c1	ZINC000409366687	557087743	/nfs/dbraw/zinc/08/77/43/557087743.db2.gz	UWZPYFHYHGAOBQ-UHFFFAOYSA-N	-1	0	445.431	3.270	40	30		IGEBRM
O=C1ON=C(c2cccc(I)c2)/C1=C/c1cccc([N+](=O)[O-])c1[O-]	ZINC000101662617	568848682	/nfs/dbraw/zinc/84/86/82/568848682.db2.gz	LYTAVWWTACQPSI-WQLSENKSSA-N	-1	0	436.161	3.250	40	30		IGEBRM
CCOc1cccc(N2C(=O)/C(=C/c3cn(CC#N)c4ccccc34)C(=O)[N-]C2=S)c1	ZINC000107920550	569251685	/nfs/dbraw/zinc/25/16/85/569251685.db2.gz	UYFCVVITMLLLEG-XDHOZWIPSA-N	-1	0	430.489	3.395	40	30		IGEBRM
Cc1ccc(NN=c2[n-]c3nonc3nc2N=NCc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1	ZINC000034719273	569261993	/nfs/dbraw/zinc/26/19/93/569261993.db2.gz	YSTXHKZMTQQPKQ-NHDPSOOVSA-N	-1	0	448.447	3.180	40	30		IGEBRM
C=CCOc1c(Br)cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1OC	ZINC000013915339	519001807	/nfs/dbraw/zinc/00/18/07/519001807.db2.gz	BKRRMMPORPNWFG-KPKJPENVSA-N	-1	0	444.328	3.308	40	30		IGEBRM
C[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-]	ZINC000012877568	524967273	/nfs/dbraw/zinc/96/72/73/524967273.db2.gz	GVRNGYWCMOCWFQ-AOHYVXSCSA-N	-1	0	432.561	3.272	40	30		IGEBRM
Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(I)cc3)C2=O)c1	ZINC000408533815	555747899	/nfs/dbraw/zinc/74/78/99/555747899.db2.gz	KTMHWWVQQKTUBX-OAHLLOKOSA-N	-1	0	447.232	3.201	40	30		IGEBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc(Br)ccc3OC)C2=O)cc1	ZINC000408534018	555749348	/nfs/dbraw/zinc/74/93/48/555749348.db2.gz	KTNKGUUGOHWMNX-AWEZNQCLSA-N	-1	0	446.257	3.068	40	30		IGEBRM
Cc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)cc1	ZINC000408536966	555767279	/nfs/dbraw/zinc/76/72/79/555767279.db2.gz	UECBKJYLZSXQNE-OAHLLOKOSA-N	-1	0	447.232	3.201	40	30		IGEBRM
Cc1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)c1	ZINC000408537875	555782929	/nfs/dbraw/zinc/78/29/29/555782929.db2.gz	XWACOGFDKPELTK-HNNXBMFYSA-N	-1	0	447.232	3.201	40	30		IGEBRM
COc1ccccc1NC=C1C(=O)[N-]C(=S)N(c2ccc(Br)cc2)C1=O	ZINC000408742088	556215607	/nfs/dbraw/zinc/21/56/07/556215607.db2.gz	PCVRXUDKXNXUIE-NPNVKNKFSA-N	-1	0	432.299	3.224	40	30		IGEBRM
CCOC(=O)c1ccc(N=Cc2ccc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])cc2)cc1	ZINC000016687803	556625652	/nfs/dbraw/zinc/62/56/52/556625652.db2.gz	OCWDEQAZUKYKBA-ZUSHJTOUSA-N	-1	0	434.408	3.481	40	30		IGEBRM
COC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1Cl	ZINC000408759434	556686969	/nfs/dbraw/zinc/68/69/69/556686969.db2.gz	DZJSLUHJUKSITP-GRKWUUPQSA-N	-1	0	429.885	3.201	40	30		IGEBRM
Cc1ccc(NC(=O)CN2c3ccccc3C(=NNc3ccccc3C(=O)[O-])C2=O)cc1	ZINC000008809428	556848956	/nfs/dbraw/zinc/84/89/56/556848956.db2.gz	FLELMPXCJKMFBX-QYQHSDTDSA-N	-1	0	428.448	3.495	40	30		IGEBRM
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC(=O)[O-])c(OC)c1	ZINC000408845208	556868718	/nfs/dbraw/zinc/86/87/18/556868718.db2.gz	VGNIBDQUPWXVLP-NRFANRHFSA-N	-1	0	449.459	3.290	40	30		IGEBRM
Cc1c(N=C2S/C(=C\c3ccc(N4CCOCC4)o3)C(=O)N2C)cccc1C(=O)[O-]	ZINC000409009089	556917437	/nfs/dbraw/zinc/91/74/37/556917437.db2.gz	VRFZRTCOBVRDGN-IMYPBHDKSA-N	-1	0	427.482	3.357	40	30		IGEBRM
COc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)ccc1O[C@H](C)C(=O)[O-]	ZINC000409012355	556918698	/nfs/dbraw/zinc/91/86/98/556918698.db2.gz	JKNOMUFLIRRAHX-BXSODOALSA-N	-1	0	428.466	3.013	40	30		IGEBRM
CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)SC1=Nc1ccc(C(=O)[O-])cc1	ZINC000409016348	556921268	/nfs/dbraw/zinc/92/12/68/556921268.db2.gz	TXYVQUPVVKZOFQ-NHHDTLDSSA-N	-1	0	427.482	3.438	40	30		IGEBRM
C=CCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)[O-])cc2Br)C1=O	ZINC000409107470	556959383	/nfs/dbraw/zinc/95/93/83/556959383.db2.gz	VVGCIMKJZXTNHW-AWNIVKPZSA-N	-1	0	428.260	3.143	40	30		IGEBRM
C#CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(Cc2ccc(OCCC)c(OC)c2)C1=O	ZINC000409137554	556970143	/nfs/dbraw/zinc/97/01/43/556970143.db2.gz	VVTLEGPEIBYMBI-XDJHFCHBSA-N	-1	0	448.475	3.158	40	30		IGEBRM
C=CCOc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc1	ZINC000008915427	568817510	/nfs/dbraw/zinc/81/75/10/568817510.db2.gz	YFERFOGTJPLYJI-RKVPGOIHSA-N	-1	0	426.416	3.417	40	30		IGEBRM
O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc(S(=O)(=O)[N-]c3nccs3)cc1)OCO2	ZINC000101670164	568848885	/nfs/dbraw/zinc/84/88/85/568848885.db2.gz	WXNHJNAIWVEGBH-DJKKODMXSA-N	-1	0	432.439	3.331	40	30		IGEBRM
C=CCOC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C(=O)[O-])C1	ZINC000012370888	518974685	/nfs/dbraw/zinc/97/46/85/518974685.db2.gz	HQKQHTTWUFGNQG-OAQYLSRUSA-N	-1	0	436.464	3.329	40	30		IGEBRM
COC(=O)c1ccccc1NC=C1C(=O)[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C1=O	ZINC000408536389	555771618	/nfs/dbraw/zinc/77/16/18/555771618.db2.gz	RFPFKWUTFTXDRI-AWEZNQCLSA-N	-1	0	433.342	3.094	40	30		IGEBRM
COc1cc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])ccc1O	ZINC000006239344	556081975	/nfs/dbraw/zinc/08/19/75/556081975.db2.gz	XKLSBSJNVDYNNZ-CRWWQRIJSA-N	-1	0	437.448	3.244	40	30		IGEBRM
C=CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1OC	ZINC000408692548	556095740	/nfs/dbraw/zinc/09/57/40/556095740.db2.gz	PACMOGRDZXFUFN-NTEUORMPSA-N	-1	0	449.301	3.427	40	30		IGEBRM
O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1cccc(I)c1	ZINC000408742027	556215651	/nfs/dbraw/zinc/21/56/51/556215651.db2.gz	UJFSNAAJBRCHJU-LEBHLANCSA-N	-1	0	449.273	3.058	40	30		IGEBRM
C#CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2cc(OC)c(Cl)cc2OC)C1=O	ZINC000408827773	556866404	/nfs/dbraw/zinc/86/64/04/556866404.db2.gz	MFTNZBLCZYSCQE-GXDHUFHOSA-N	-1	0	440.839	3.036	40	30		IGEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc(OC)c1OC	ZINC000409074207	556946959	/nfs/dbraw/zinc/94/69/59/556946959.db2.gz	KYXIUVVKBAYXTA-CPNJWEJPSA-N	-1	0	436.464	3.497	40	30		IGEBRM
CC(C)N1c2ccccc2C(=N[N-]c2nc(N3CCCCC3)nc(N3CCCCC3)n2)C1=O	ZINC000409222350	557017339	/nfs/dbraw/zinc/01/73/39/557017339.db2.gz	CIIINYXVEMMBRG-VFCFBJKWSA-N	-1	0	448.575	3.423	40	30		IGEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)[O-])c1	ZINC000409292231	557050080	/nfs/dbraw/zinc/05/00/80/557050080.db2.gz	DDNGSFOMFVCEMX-UHFFFAOYSA-N	-1	0	430.258	3.067	40	30		IGEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)[O-])cc1	ZINC000409299811	557055252	/nfs/dbraw/zinc/05/52/52/557055252.db2.gz	SCHPCZDAWJIGCV-GFCCVEGCSA-N	-1	0	444.285	3.456	40	30		IGEBRM
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)[O-]	ZINC000409318266	557061026	/nfs/dbraw/zinc/06/10/26/557061026.db2.gz	UPCMVZUZBRAUMY-UHFFFAOYSA-N	-1	0	444.285	3.457	40	30		IGEBRM
CCOc1ccc(NC(=NC)S[C@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000100567276	557115150	/nfs/dbraw/zinc/11/51/50/557115150.db2.gz	KFDSDNHIFORTEB-KRWDZBQOSA-N	-1	0	427.482	3.056	40	30		IGEBRM
O=C(ON1C(=O)CCC1=O)c1ccccc1-c1c2ccc([O-])cc2oc2cc(=O)ccc1-2	ZINC000100088454	557240250	/nfs/dbraw/zinc/24/02/50/557240250.db2.gz	VQTBINYMFPKLQD-UHFFFAOYSA-N	-1	0	429.384	3.491	40	30		IGEBRM
CCOc1cc(/C=C2/NC(=O)[N-]C2=O)cc(Br)c1OCc1ccccc1C#N	ZINC000409040179	569286795	/nfs/dbraw/zinc/28/67/95/569286795.db2.gz	FURSTDQHQVBPSH-LZYBPNLTSA-N	-1	0	442.269	3.479	40	30		IGEBRM
COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccco2)c([O-])c1	ZINC000012490978	523536319	/nfs/dbraw/zinc/53/63/19/523536319.db2.gz	HOIZBPWQXUCYHW-VAWYXSNFSA-N	-1	0	440.496	3.210	40	30		IGEBRM
COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cc(Br)ccc3OC)C2=O)c1	ZINC000408537739	555782622	/nfs/dbraw/zinc/78/26/22/555782622.db2.gz	WWZKVTWLGPGSLS-CQSZACIVSA-N	-1	0	446.257	3.068	40	30		IGEBRM
Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cccc(I)c2)C1=O	ZINC000408537880	555782950	/nfs/dbraw/zinc/78/29/50/555782950.db2.gz	XXKVWLJEPKEOJB-AWEZNQCLSA-N	-1	0	447.232	3.201	40	30		IGEBRM
CCOC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1	ZINC000408740506	556212563	/nfs/dbraw/zinc/21/25/63/556212563.db2.gz	GOJCAKXTXAZARA-RSFOSLOZSA-N	-1	0	429.885	3.283	40	30		IGEBRM
CCOC(=O)c1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c1	ZINC000408742934	556216059	/nfs/dbraw/zinc/21/60/59/556216059.db2.gz	UHHLSURNIGDXPK-CNPYVQQSSA-N	-1	0	429.885	3.283	40	30		IGEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OCC#N	ZINC000408783571	556855295	/nfs/dbraw/zinc/85/52/95/556855295.db2.gz	OTZNIWRXWBKDJA-CPNJWEJPSA-N	-1	0	431.448	3.301	40	30		IGEBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC#N	ZINC000408986768	556909628	/nfs/dbraw/zinc/90/96/28/556909628.db2.gz	DNDTXQRJEXLLEW-LDADJPATSA-N	-1	0	435.505	3.436	40	30		IGEBRM
COC(=O)c1ccc(Cl)cc1NC(=O)CSc1sc2c([nH]c(=O)cc2[O-])c1C#N	ZINC000013990381	557240944	/nfs/dbraw/zinc/24/09/44/557240944.db2.gz	VXYVXSZKGJZXKB-UHFFFAOYSA-N	-1	0	449.897	3.338	40	30		IGEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)cc1Br	ZINC000014132819	557421623	/nfs/dbraw/zinc/42/16/23/557421623.db2.gz	AMAOWKAQWOFOMG-RVDMUPIBSA-N	-1	0	439.265	3.436	40	30		IGEBRM
O=C([O-])c1ccc(NN=C2C(=O)N(C3CSC3)c3ccc(Br)cc32)cc1	ZINC000223761387	557510130	/nfs/dbraw/zinc/51/01/30/557510130.db2.gz	FDYDPNGEFKWBJF-PGMHBOJBSA-N	-1	0	432.299	3.426	40	30		IGEBRM
COc1ccc(/C=N/N=C2\S[C@@H](CC(=O)[O-])C(=O)N2c2ccc(C)cc2)cc1OC	ZINC000059475395	557824706	/nfs/dbraw/zinc/82/47/06/557824706.db2.gz	OAJQSAYOAICSIR-UQERFJBMSA-N	-1	0	427.482	3.325	40	30		IGEBRM
Cc1ccc2[nH]c3nc([N-]N=C4c5cc(Br)ccc5N(C)C4=O)nnc3c2c1	ZINC000101673351	568849548	/nfs/dbraw/zinc/84/95/48/568849548.db2.gz	FVUVHRUDJHWVKF-JLPGSUDCSA-N	-1	0	436.273	3.370	40	30		IGEBRM
[O-]c1c(Cl)cc(Br)cc1CN=Nc1ncc(F)c(N2CCOCC2)n1	ZINC000254871819	569209366	/nfs/dbraw/zinc/20/93/66/569209366.db2.gz	BFQFMABDPKBSAY-UHFFFAOYSA-N	-1	0	430.665	3.020	40	30		IGEBRM
CC1=C[C@@H](CNC(=O)CCC(=O)[O-])[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1	ZINC000030882074	291354676	/nfs/dbraw/zinc/35/46/76/291354676.db2.gz	VHZDDGSFSDUION-FKBYEOEOSA-N	-1	0	439.556	3.400	40	30	biogenic,in-vitro	IGEBRM
CC(C)(C)OC(=O)C(C)(C)O/N=C(/C(=O)Oc1ccccc1[S-])c1csc(N)n1	ZINC000095933647	518775539	/nfs/dbraw/zinc/77/55/39/518775539.db2.gz	SUVNXTGKXAXSIV-HYARGMPZSA-N	-1	0	437.543	3.461	40	30		IGEBRM
COC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1	ZINC000408536187	555759617	/nfs/dbraw/zinc/75/96/17/555759617.db2.gz	QFAJZUCIUUVMST-HNNXBMFYSA-N	-1	0	433.342	3.094	40	30		IGEBRM
Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cccc(I)c3)C2=O)c1	ZINC000408536580	555772944	/nfs/dbraw/zinc/77/29/44/555772944.db2.gz	SDLMYGUDSURSEP-HNNXBMFYSA-N	-1	0	447.232	3.201	40	30		IGEBRM
Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cccc(I)c2)C1=O	ZINC000408537882	555782962	/nfs/dbraw/zinc/78/29/62/555782962.db2.gz	XXKVWLJEPKEOJB-CQSZACIVSA-N	-1	0	447.232	3.201	40	30		IGEBRM
CC(=O)c1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c1	ZINC000408739845	556211028	/nfs/dbraw/zinc/21/10/28/556211028.db2.gz	AXTHDYOAISDBAE-PPAWOMOGSA-N	-1	0	444.310	3.418	40	30		IGEBRM
COc1cc(/C=N\OCc2ccccc2)cc(I)c1OCC(=O)[O-]	ZINC000408905303	556883936	/nfs/dbraw/zinc/88/39/36/556883936.db2.gz	WVLAMOFDYIWVMI-OCKHKDLRSA-N	-1	0	441.221	3.314	40	30		IGEBRM
C=CCc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc(OC)c1OC	ZINC000408919103	556891399	/nfs/dbraw/zinc/89/13/99/556891399.db2.gz	SRLHNVCDQTYJMH-BOPFTXTBSA-N	-1	0	426.469	3.403	40	30		IGEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)[O-])cc1	ZINC000409300877	557055732	/nfs/dbraw/zinc/05/57/32/557055732.db2.gz	ATFFNSGVAHTRKV-LLVKDONJSA-N	-1	0	430.258	3.202	40	30		IGEBRM
O=c1[nH]c2ccccc2c(=O)n1N=Cc1cc(Br)c([O-])c(Br)c1	ZINC000409344621	557071850	/nfs/dbraw/zinc/07/18/50/557071850.db2.gz	HSOWSTAHPOJICX-UHFFFAOYSA-N	-1	0	439.063	3.215	40	30		IGEBRM
C/C(=C\C(=O)c1c([O-])c2ccccc2n(C)c1=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	ZINC000101153851	557283611	/nfs/dbraw/zinc/28/36/11/557283611.db2.gz	QTVWMDUVWFWBLK-CCEZHUSRSA-N	-1	0	444.491	3.241	40	30		IGEBRM
Cc1ccc(N2[N-]C(=O)/C(=C/c3c(C)c(C#N)c4[nH]c5ccccc5n4c3=O)C2=O)cc1C	ZINC000105369824	568909094	/nfs/dbraw/zinc/90/90/94/568909094.db2.gz	KPQVLXHRHFWXBB-WQRHYEAKSA-N	-1	0	437.459	3.039	40	30		IGEBRM
O=C([O-])c1ccc(N/N=C2\SC(=S)N(N=c3[nH]c4ccccc4s3)C2=O)cc1	ZINC000036633756	569584022	/nfs/dbraw/zinc/58/40/22/569584022.db2.gz	DHDOBAWEHABGCM-MOSHPQCFSA-N	-1	0	429.508	3.607	40	30		IGEBRM
N#Cc1c(N)nc2c(c1-c1cc(I)c([O-])c([N+](=O)[O-])c1)CCCC2	ZINC000408977770	569585206	/nfs/dbraw/zinc/58/52/06/569585206.db2.gz	FMRNTZOAPLZVDT-UHFFFAOYSA-N	-1	0	436.209	3.300	40	30		IGEBRM
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC(=O)[O-])c(OC)c1	ZINC000013424157	525218584	/nfs/dbraw/zinc/21/85/84/525218584.db2.gz	GBUNSNJEKDKDFP-HXUWFJFHSA-N	-1	0	425.437	3.065	40	30		IGEBRM
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC(=O)[O-])c(OC)c1	ZINC000013424156	525387683	/nfs/dbraw/zinc/38/76/83/525387683.db2.gz	GBUNSNJEKDKDFP-FQEVSTJZSA-N	-1	0	425.437	3.065	40	30		IGEBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cccc(I)c3)C2=O)cc1	ZINC000408530783	555726287	/nfs/dbraw/zinc/72/62/87/555726287.db2.gz	FVAIGPZZIHVMRE-OAHLLOKOSA-N	-1	0	447.232	3.201	40	30		IGEBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc(Br)ccc3OC)C2=O)cc1	ZINC000408534021	555749433	/nfs/dbraw/zinc/74/94/33/555749433.db2.gz	KTNKGUUGOHWMNX-CQSZACIVSA-N	-1	0	446.257	3.068	40	30		IGEBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(I)cc3)C2=O)cc1	ZINC000408537884	555782959	/nfs/dbraw/zinc/78/29/59/555782959.db2.gz	XXKYTEIJQZASRK-OAHLLOKOSA-N	-1	0	447.232	3.201	40	30		IGEBRM
CCOC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1	ZINC000408740504	556212644	/nfs/dbraw/zinc/21/26/44/556212644.db2.gz	GOJCAKXTXAZARA-CNPYVQQSSA-N	-1	0	429.885	3.283	40	30		IGEBRM
Cc1cc(C)n(-c2nncn2/N=C/c2cc(Br)cc(Br)c2[O-])n1	ZINC000016283388	556596947	/nfs/dbraw/zinc/59/69/47/556596947.db2.gz	JZPKVYGXXHOQGV-NGYBGAFCSA-N	-1	0	440.099	3.193	40	30		IGEBRM
C=CCOc1cccc([N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1	ZINC000225631704	556682873	/nfs/dbraw/zinc/68/28/73/556682873.db2.gz	UOJJWTQWUBHJRK-UHFFFAOYSA-N	-1	0	430.511	3.464	40	30		IGEBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC#N	ZINC000408767780	556830270	/nfs/dbraw/zinc/83/02/70/556830270.db2.gz	OCGXLQYAEMKVMY-LFIBNONCSA-N	-1	0	425.828	3.307	40	30		IGEBRM
C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)[O-])c(OC)c2)C1=O	ZINC000409073220	556946450	/nfs/dbraw/zinc/94/64/50/556946450.db2.gz	FYQDDJXBGGWSIV-KPKJPENVSA-N	-1	0	428.260	3.143	40	30		IGEBRM
COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccccc1C#N	ZINC000113834725	569296487	/nfs/dbraw/zinc/29/64/87/569296487.db2.gz	BTBAPQICSGDNOG-GIJQJNRQSA-N	-1	0	440.502	3.432	40	30		IGEBRM
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000036496916	525313104	/nfs/dbraw/zinc/31/31/04/525313104.db2.gz	RGGRYYMGMOCEKP-JHLNNYSKSA-N	-1	0	432.561	3.274	40	30		IGEBRM
COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCC(=O)[O-])c(OC)c1	ZINC000013454265	525386869	/nfs/dbraw/zinc/38/68/69/525386869.db2.gz	RSBCTAZYOOYJAC-FQEVSTJZSA-N	-1	0	443.427	3.286	40	30		IGEBRM
COc1ccc(OC)c(NC=C2C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1	ZINC000408530714	555725794	/nfs/dbraw/zinc/72/57/94/555725794.db2.gz	FRNIBLPMWHYWBT-AWEZNQCLSA-N	-1	0	435.358	3.324	40	30		IGEBRM
Cc1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(I)cc2)C1=O	ZINC000408536320	555760500	/nfs/dbraw/zinc/76/05/00/555760500.db2.gz	QVLKNPMRAFYTCX-AWEZNQCLSA-N	-1	0	447.232	3.201	40	30		IGEBRM
COc1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c1	ZINC000408740843	556213057	/nfs/dbraw/zinc/21/30/57/556213057.db2.gz	IMWUFRIXZUQHOG-IXJMWADBSA-N	-1	0	432.299	3.224	40	30		IGEBRM
CCOC(=O)c1c(C)c(C)sc1NC=C1C(=O)[N-]C(=S)N(c2ccccc2)C1=O	ZINC000408743151	556216069	/nfs/dbraw/zinc/21/60/69/556216069.db2.gz	ZMBCYKSALBBQPJ-YVJZOELXSA-N	-1	0	429.523	3.308	40	30		IGEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc([N+](=O)[O-])cc1	ZINC000408744203	556224560	/nfs/dbraw/zinc/22/45/60/556224560.db2.gz	ZBPGFSWEDUDJLO-MRGVZLDZSA-N	-1	0	447.270	3.124	40	30		IGEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc1	ZINC000408853804	556871308	/nfs/dbraw/zinc/87/13/08/556871308.db2.gz	SJALFXIZIASXHG-XMHGGMMESA-N	-1	0	434.448	3.162	40	30		IGEBRM
C#CCn1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(OC)cc3OC)C2=O)c2ccccc21	ZINC000409121173	556961531	/nfs/dbraw/zinc/96/15/31/556961531.db2.gz	WUORQRNVZPJCMO-LDADJPATSA-N	-1	0	445.500	3.123	40	30		IGEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)[O-])cc1	ZINC000409299814	557055243	/nfs/dbraw/zinc/05/52/43/557055243.db2.gz	SCHPCZDAWJIGCV-LBPRGKRZSA-N	-1	0	444.285	3.456	40	30		IGEBRM
O=C([O-])COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc1[N+](=O)[O-]	ZINC000409401124	557102032	/nfs/dbraw/zinc/10/20/32/557102032.db2.gz	AGKYREXDYOPCAN-UHFFFAOYSA-N	-1	0	444.403	3.317	40	30		IGEBRM
CCCCCCCSC1=NC(=O)C2=c3ccccc3=NC(=C([O-])c3ccccc3)N2N1	ZINC000588226357	557153197	/nfs/dbraw/zinc/15/31/97/557153197.db2.gz	UHIBRQZGOBRXPM-JOCHJYFZSA-N	-1	0	434.565	3.043	40	30		IGEBRM
N=C1SC(=Cc2ccc(OCC(N)=O)c(Br)c2)C([O-])=C1c1nccs1	ZINC000138246667	557153531	/nfs/dbraw/zinc/15/35/31/557153531.db2.gz	RKEBPQXIOHENKP-RTFIEPDPSA-N	-1	0	438.328	3.188	40	30		IGEBRM
C[C@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c([N+](=O)[O-])cc1C=[NH+][N-]c1nnn[n-]1	ZINC000108925559	569262507	/nfs/dbraw/zinc/26/25/07/569262507.db2.gz	LBYWWIAYPJLGJE-HLACBESGSA-N	-1	0	427.513	3.312	40	30		IGEBRM
COC(=O)c1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccc(C)c(C)c3)nc2C(=O)[O-])cc1	ZINC000409196009	569287042	/nfs/dbraw/zinc/28/70/42/569287042.db2.gz	MFPVDBRAHGALLH-XFFZJAGNSA-N	-1	0	429.432	3.376	40	30		IGEBRM
COc1ccc(Br)cc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2OC)C1=O	ZINC000408528560	555719321	/nfs/dbraw/zinc/71/93/21/555719321.db2.gz	BNAIFBXLJCWASG-LBPRGKRZSA-N	-1	0	446.257	3.068	40	30		IGEBRM
COc1ccc(OC)c(NC=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c1	ZINC000408536310	555760169	/nfs/dbraw/zinc/76/01/69/555760169.db2.gz	QTZKZBZJQQHPCL-CQSZACIVSA-N	-1	0	446.257	3.068	40	30		IGEBRM
O=C([O-])CCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000006446317	556833435	/nfs/dbraw/zinc/83/34/35/556833435.db2.gz	NZIYXVYXGVUCJH-RJRNSMGGSA-N	-1	0	436.420	3.438	40	30		IGEBRM
C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc1OC	ZINC000006906498	556840743	/nfs/dbraw/zinc/84/07/43/556840743.db2.gz	LCHYSSNEHNYSJN-OQLLNIDSSA-N	-1	0	428.828	3.285	40	30		IGEBRM
CN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2[O-])S/C1=N/c1ccc(N2CCOCC2)cc1	ZINC000408928573	556893478	/nfs/dbraw/zinc/89/34/78/556893478.db2.gz	CSMIDNIBFAZXCC-VJGKAAADSA-N	-1	0	440.481	3.371	40	30		IGEBRM
CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCC#N)c(OC)c3)C2=O)cc1	ZINC000408985305	556909032	/nfs/dbraw/zinc/90/90/32/556909032.db2.gz	WKVFSEOQACKFKJ-YBEGLDIGSA-N	-1	0	439.855	3.480	40	30		IGEBRM
CCOc1cccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)c1OCC(=O)[O-]	ZINC000409201604	557000836	/nfs/dbraw/zinc/00/08/36/557000836.db2.gz	MXSNOZMQEKRWGH-GZTJUZNOSA-N	-1	0	428.466	3.449	40	30		IGEBRM
COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC)c3O[C@H](C)C(=O)[O-])S2)cc1	ZINC000409242771	557032585	/nfs/dbraw/zinc/03/25/85/557032585.db2.gz	SYZUXDIMYOCRGJ-ZSAINHDTSA-N	-1	0	428.466	3.447	40	30		IGEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@H](C)C(=O)[O-]	ZINC000409295438	557056246	/nfs/dbraw/zinc/05/62/46/557056246.db2.gz	QUZBKELERSBQLE-GFCCVEGCSA-N	-1	0	444.285	3.456	40	30		IGEBRM
COc1ccc([C@@H]2C(C)=Nc3ccccc3[N-]C2=NC(=O)CN2CCN(C)CC2)cc1OC	ZINC000023352606	557313704	/nfs/dbraw/zinc/31/37/04/557313704.db2.gz	KLVXFOUOZQMEMI-DEOSSOPVSA-N	-1	0	449.555	3.178	40	30		IGEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCC(=O)[O-]	ZINC000118918845	557493294	/nfs/dbraw/zinc/49/32/94/557493294.db2.gz	RLFOIGCXWCVLEV-PQWRYPMOSA-N	-1	0	445.556	3.411	40	30		IGEBRM
Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccccc2I)C1=O	ZINC000408531911	555735951	/nfs/dbraw/zinc/73/59/51/555735951.db2.gz	HMPTVEVGOGWEHR-GFCCVEGCSA-N	-1	0	447.232	3.201	40	30		IGEBRM
CCOC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1	ZINC000408535748	555765007	/nfs/dbraw/zinc/76/50/07/555765007.db2.gz	OQODTUDLECAJBV-INIZCTEOSA-N	-1	0	447.369	3.484	40	30		IGEBRM
Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(I)cc2)C1=O	ZINC000408537913	555782898	/nfs/dbraw/zinc/78/28/98/555782898.db2.gz	YAIUYDFMHHVBBL-CQSZACIVSA-N	-1	0	447.232	3.201	40	30		IGEBRM
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(OCC)c1OCc1ccccc1	ZINC000408598293	555956816	/nfs/dbraw/zinc/95/68/16/555956816.db2.gz	YUUFRLQRWSTFCU-XDHOZWIPSA-N	-1	0	436.464	3.370	40	30		IGEBRM
C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCCC)cc3)C2=O)cc1OC	ZINC000408893551	556879809	/nfs/dbraw/zinc/87/98/09/556879809.db2.gz	BCAQQLWZTFWXGW-RGEXLXHISA-N	-1	0	434.448	3.162	40	30		IGEBRM
CCN1c2ccccc2C(=N[N-]c2nc(Nc3ccccc3)nc(N3CCCCC3)n2)C1=O	ZINC000409225362	557013719	/nfs/dbraw/zinc/01/37/19/557013719.db2.gz	PILZDJRBHSQLSY-ZTKZIYFRSA-N	-1	0	442.527	3.210	40	30		IGEBRM
CCc1cc2ccccc2nc1SCC(=O)N=C1C=CC(=S(=O)([O-])N(C)C)C=C1	ZINC000409415960	557110674	/nfs/dbraw/zinc/11/06/74/557110674.db2.gz	YZSKJTCQVFQYAE-UHFFFAOYSA-N	-1	0	429.567	3.389	40	30		IGEBRM
N#Cc1ccccc1COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1Cl	ZINC000408590156	569286273	/nfs/dbraw/zinc/28/62/73/569286273.db2.gz	GIUZCPUILLJRNA-FRKPEAEDSA-N	-1	0	446.246	3.421	40	30		IGEBRM
N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])C1=O	ZINC000409167060	569287044	/nfs/dbraw/zinc/28/70/44/569287044.db2.gz	IGMAZKHESARULA-GIDUJCDVSA-N	-1	0	426.366	3.317	40	30		IGEBRM
CCOC(=O)N=C([N-]C(=O)OCC)N1CCN(c2ccnc3cc(Cl)ccc32)CC1	ZINC000005759141	556064849	/nfs/dbraw/zinc/06/48/49/556064849.db2.gz	HGFSJSJUJARTGZ-UHFFFAOYSA-N	-1	0	433.896	3.269	40	30		IGEBRM
Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC#N)cc3)C2=O)ccc1Br	ZINC000408754876	556237588	/nfs/dbraw/zinc/23/75/88/556237588.db2.gz	OVZCSIWZCOBTET-LFIBNONCSA-N	-1	0	440.253	3.326	40	30		IGEBRM
[O-]c1c(Br)cc(Br)cc1/C=N/N1CCN(c2ccccn2)CC1	ZINC000016545951	556614575	/nfs/dbraw/zinc/61/45/75/556614575.db2.gz	GQUBHDVJKHUPEH-RGVLZGJSSA-N	-1	0	440.139	3.468	40	30		IGEBRM
O=C([O-])CCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000006446327	556833478	/nfs/dbraw/zinc/83/34/78/556833478.db2.gz	NZIYXVYXGVUCJH-VIOKTNGOSA-N	-1	0	436.420	3.438	40	30		IGEBRM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccc(OC)cc2)cc1	ZINC000006530592	556838462	/nfs/dbraw/zinc/83/84/62/556838462.db2.gz	DDPCTBZJHKTRQI-FQEVSTJZSA-N	-1	0	425.437	3.147	40	30		IGEBRM
COC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1	ZINC000408791890	556857170	/nfs/dbraw/zinc/85/71/70/556857170.db2.gz	DWRNNMVWSJRMNN-QDGHFPKDSA-N	-1	0	426.450	3.170	40	30		IGEBRM
C#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=S)N(c2ccccc2)C1=O	ZINC000408809532	556861821	/nfs/dbraw/zinc/86/18/21/556861821.db2.gz	GZTXLNWOMOYDHF-FOWTUZBSSA-N	-1	0	441.306	3.292	40	30		IGEBRM
CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCC(=O)[O-]	ZINC000408914458	556889628	/nfs/dbraw/zinc/88/96/28/556889628.db2.gz	XXCOIFFNYCCUAC-GXHLCREISA-N	-1	0	439.222	3.060	40	30		IGEBRM
COC(=O)COc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc1	ZINC000408932513	556896076	/nfs/dbraw/zinc/89/60/76/556896076.db2.gz	CVGXVHKWVOBRHK-RQQQWSHVSA-N	-1	0	440.477	3.479	40	30		IGEBRM
COCCN1C2=C(C(=O)CCC2)C(c2cc(OC)c([O-])c([N+](=O)[O-])c2)C2=C1CCCC2=O	ZINC000409033647	556927711	/nfs/dbraw/zinc/92/77/11/556927711.db2.gz	FYBOQZZFQVTSLQ-UHFFFAOYSA-N	-1	0	442.468	3.369	40	30		IGEBRM
COc1cc(/C=N/O)cc(I)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409074453	556943255	/nfs/dbraw/zinc/94/32/55/556943255.db2.gz	LVAIDLYZEKTCQR-QGMBQPNBSA-N	-1	0	427.194	3.385	40	30		IGEBRM
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC#N)c4ccccc34)C(=O)[N-]C2=S)cc1	ZINC000409379061	557094303	/nfs/dbraw/zinc/09/43/03/557094303.db2.gz	UXWLFDUQPLFGLR-CPNJWEJPSA-N	-1	0	430.489	3.395	40	30		IGEBRM
CCCCCCCSC1=NC(=O)C2=c3ccccc3=NC(=C([O-])c3ccccc3)N2N1	ZINC000588226359	557153189	/nfs/dbraw/zinc/15/31/89/557153189.db2.gz	UHIBRQZGOBRXPM-QFIPXVFZSA-N	-1	0	434.565	3.043	40	30		IGEBRM
N=C1SC(=Cc2ccc(OCC(N)=O)c(Br)c2)C([O-])=C1c1nccs1	ZINC000107674251	569262274	/nfs/dbraw/zinc/26/22/74/569262274.db2.gz	RKEBPQXIOHENKP-WRLIKSBBSA-N	-1	0	438.328	3.188	40	30		IGEBRM
CCOc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(N(C)C)cc3)c(C#N)c2=O)cc1	ZINC000409207274	569287209	/nfs/dbraw/zinc/28/72/09/569287209.db2.gz	QVOPYIIBLJMLOV-AUWJEWJLSA-N	-1	0	430.464	3.437	40	30		IGEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCC(=O)[O-]	ZINC000009033652	555506453	/nfs/dbraw/zinc/50/64/53/555506453.db2.gz	RLFOIGCXWCVLEV-DFRSGRCKSA-N	-1	0	445.556	3.411	40	30		IGEBRM
Cc1ccc([N+](=O)[O-])cc1NC=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O	ZINC000408535623	555764445	/nfs/dbraw/zinc/76/44/45/555764445.db2.gz	OHLOZSRSVXOJDD-CQSZACIVSA-N	-1	0	445.229	3.267	40	30		IGEBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccccc3I)C2=O)cc1	ZINC000408538277	555777704	/nfs/dbraw/zinc/77/77/04/555777704.db2.gz	ZVMFECUWMWGIGI-ZDUSSCGKSA-N	-1	0	447.232	3.201	40	30		IGEBRM
O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(I)cc1	ZINC000408739614	556210660	/nfs/dbraw/zinc/21/06/60/556210660.db2.gz	DBMPODBICPTHAF-LEBHLANCSA-N	-1	0	449.273	3.058	40	30		IGEBRM
CN(C)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1	ZINC000408742186	556215698	/nfs/dbraw/zinc/21/56/98/556215698.db2.gz	PZWFRXIHDXAHPP-XYHOIZSOSA-N	-1	0	445.342	3.282	40	30		IGEBRM
COc1cc(/C=C2/SC(=S)N(/N=C/c3ccccc3O)C2=O)ccc1OCC(=O)[O-]	ZINC000013915147	556662041	/nfs/dbraw/zinc/66/20/41/556662041.db2.gz	LLGAADSSJRMSEZ-IEUAYOPESA-N	-1	0	444.490	3.100	40	30		IGEBRM
C=CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	ZINC000408819878	556865783	/nfs/dbraw/zinc/86/57/83/556865783.db2.gz	YQIQQIWBKFBNBD-MHWRWJLKSA-N	-1	0	427.800	3.479	40	30		IGEBRM
C#CCOc1ccccc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(Br)c(C)c2)C1=O	ZINC000408899791	556882065	/nfs/dbraw/zinc/88/20/65/556882065.db2.gz	QIELXKLKTVSUER-VBKFSLOCSA-N	-1	0	439.265	3.436	40	30		IGEBRM
N#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(F)c2)C1=O	ZINC000408911654	556888509	/nfs/dbraw/zinc/88/85/09/556888509.db2.gz	BFIJACCCGBMNAO-OQLLNIDSSA-N	-1	0	444.216	3.157	40	30		IGEBRM
C=CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc1OC	ZINC000409062890	556940431	/nfs/dbraw/zinc/94/04/31/556940431.db2.gz	CKUNFCJSPCKBGB-CPNJWEJPSA-N	-1	0	434.448	3.361	40	30		IGEBRM
C=CCc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(OC)c1OCc1cccc(Cl)c1	ZINC000409072796	556946282	/nfs/dbraw/zinc/94/62/82/556946282.db2.gz	DPJVESQQJGLUOT-UHFFFAOYSA-N	-1	0	426.856	3.406	40	30		IGEBRM
CCOc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCC(=O)[O-]	ZINC000409102852	556956611	/nfs/dbraw/zinc/95/66/11/556956611.db2.gz	ULKPVLPFRZHHRE-UFWORHAWSA-N	-1	0	439.222	3.060	40	30		IGEBRM
CCCN1c2ccccc2C(=N[N-]c2nc(Nc3ccccc3)nc(N3CCCC3)n2)C1=O	ZINC000409224703	557013459	/nfs/dbraw/zinc/01/34/59/557013459.db2.gz	LIYKQZIOQRGGFI-ZTKZIYFRSA-N	-1	0	442.527	3.210	40	30		IGEBRM
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1[O-]	ZINC000409302174	557055765	/nfs/dbraw/zinc/05/57/65/557055765.db2.gz	FMGLIHSEWSLKGV-UHFFFAOYSA-N	-1	0	447.245	3.362	40	30		IGEBRM
CCN(CC)S(=O)([O-])=C1C=CC(=Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)C=C1	ZINC000409415993	557110690	/nfs/dbraw/zinc/11/06/90/557110690.db2.gz	SEZXCXSQRFZTLB-UHFFFAOYSA-N	-1	0	440.525	3.300	40	30		IGEBRM
Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccccc3I)C2=O)c1	ZINC000408530283	555727022	/nfs/dbraw/zinc/72/70/22/555727022.db2.gz	DVAXVHFWHSDHES-CYBMUJFWSA-N	-1	0	447.232	3.201	40	30		IGEBRM
Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(I)cc3)C2=O)c1	ZINC000408533814	555747918	/nfs/dbraw/zinc/74/79/18/555747918.db2.gz	KTMHWWVQQKTUBX-HNNXBMFYSA-N	-1	0	447.232	3.201	40	30		IGEBRM
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(OC)c1OCc1ccc(C)cc1	ZINC000408589685	555945785	/nfs/dbraw/zinc/94/57/85/555945785.db2.gz	FKWRVQJZKPEWET-YBFXNURJSA-N	-1	0	436.464	3.288	40	30		IGEBRM
O=c1nc(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])n(-c2ccccc2)c2ccccc12	ZINC000408731617	556187616	/nfs/dbraw/zinc/18/76/16/556187616.db2.gz	MIYZQNHJTIVEGZ-WSDLNYQXSA-N	-1	0	446.379	3.188	40	30		IGEBRM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccc(OC)cc2)cc1	ZINC000006530589	556838438	/nfs/dbraw/zinc/83/84/38/556838438.db2.gz	DDPCTBZJHKTRQI-HXUWFJFHSA-N	-1	0	425.437	3.147	40	30		IGEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1Br	ZINC000408801918	556858971	/nfs/dbraw/zinc/85/89/71/556858971.db2.gz	WZVCQENLBNHADW-LFIBNONCSA-N	-1	0	439.265	3.436	40	30		IGEBRM
CC/N=C1\S/C(=C\c2cc(Br)c(OCC(=O)[O-])c(OC)c2)C(=O)N1CC	ZINC000408849297	556870335	/nfs/dbraw/zinc/87/03/35/556870335.db2.gz	VYLFJOHMINCEEG-HEOMYIDWSA-N	-1	0	443.319	3.233	40	30		IGEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1O	ZINC000409065671	556941621	/nfs/dbraw/zinc/94/16/21/556941621.db2.gz	IQGROBIAOWOIDH-GZTJUZNOSA-N	-1	0	437.408	3.094	40	30		IGEBRM
CC(C)N1c2ccccc2C(=N[N-]c2nc(Nc3ccccc3)nc(N3CCCC3)n2)C1=O	ZINC000409225644	557013861	/nfs/dbraw/zinc/01/38/61/557013861.db2.gz	QLGOALSAOUTLQX-ZTKZIYFRSA-N	-1	0	442.527	3.209	40	30		IGEBRM
O=C([O-])COc1c(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cccc1[N+](=O)[O-]	ZINC000409402049	557102338	/nfs/dbraw/zinc/10/23/38/557102338.db2.gz	CUOUOIHEFXVQFH-UHFFFAOYSA-N	-1	0	444.403	3.317	40	30		IGEBRM
Cc1cc(S(=O)(=O)N2CCC(C(=O)N=C3C=CC(C(=O)[O-])=CC3)CC2)ccc1Cl	ZINC000409415977	557110551	/nfs/dbraw/zinc/11/05/51/557110551.db2.gz	WGTWCBPVCRNBLS-UHFFFAOYSA-N	-1	0	436.917	3.470	40	30		IGEBRM
CC[C@H](Oc1ccccc1F)C(=O)N=C1C=CC(=S(=O)([O-])Nc2nccs2)C=C1	ZINC000409415989	557110670	/nfs/dbraw/zinc/11/06/70/557110670.db2.gz	OJOHIIXKPYJAMQ-INIZCTEOSA-N	-1	0	435.502	3.490	40	30		IGEBRM
C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCc2ccc(Cl)cc2)c1=O	ZINC000009010426	519260690	/nfs/dbraw/zinc/26/06/90/519260690.db2.gz	PKGDQUGDKPDYAT-UHFFFAOYSA-N	-1	0	428.872	3.494	40	30		IGEBRM
C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCc2ccccc2Cl)c1=O	ZINC000009010427	555506512	/nfs/dbraw/zinc/50/65/12/555506512.db2.gz	IWCFQPWMODJWJS-UHFFFAOYSA-N	-1	0	428.872	3.494	40	30		IGEBRM
COC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1	ZINC000408536188	555759609	/nfs/dbraw/zinc/75/96/09/555759609.db2.gz	QFAJZUCIUUVMST-OAHLLOKOSA-N	-1	0	433.342	3.094	40	30		IGEBRM
Cc1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(I)cc2)C1=O	ZINC000408536322	555760577	/nfs/dbraw/zinc/76/05/77/555760577.db2.gz	QVLKNPMRAFYTCX-CQSZACIVSA-N	-1	0	447.232	3.201	40	30		IGEBRM
CCOc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1	ZINC000408536543	555772636	/nfs/dbraw/zinc/77/26/36/555772636.db2.gz	RWMLBYNVKHANLT-INIZCTEOSA-N	-1	0	430.258	3.449	40	30		IGEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc([N+](=O)[O-])cc1	ZINC000408744200	556224590	/nfs/dbraw/zinc/22/45/90/556224590.db2.gz	ZBPGFSWEDUDJLO-FRSZACSASA-N	-1	0	447.270	3.124	40	30		IGEBRM
C=CCOc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1	ZINC000225805501	556683021	/nfs/dbraw/zinc/68/30/21/556683021.db2.gz	BJJAMZUDYNSWSS-UHFFFAOYSA-N	-1	0	430.511	3.464	40	30		IGEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc1OCC	ZINC000408808507	556861627	/nfs/dbraw/zinc/86/16/27/556861627.db2.gz	MGSMFNCQLWRAIM-XMHGGMMESA-N	-1	0	434.448	3.162	40	30		IGEBRM
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc(C(=O)[O-])ccc3Cl)c2C)C(=O)NC1=S	ZINC000408902802	556885597	/nfs/dbraw/zinc/88/55/97/556885597.db2.gz	LKPHJAAMZOJTEN-OQLLNIDSSA-N	-1	0	443.912	3.258	40	30		IGEBRM
COc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc([N+](=O)[O-])c1[O-]	ZINC000409126922	556965609	/nfs/dbraw/zinc/96/56/09/556965609.db2.gz	PSELQDXXRMVUJX-ZSOIEALJSA-N	-1	0	433.829	3.363	40	30		IGEBRM
O=C([O-])c1cccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)c1	ZINC000409369335	557089111	/nfs/dbraw/zinc/08/91/11/557089111.db2.gz	BBDQQYZTGKCQST-WSDLNYQXSA-N	-1	0	447.285	3.136	40	30		IGEBRM
O=C([O-])COc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2ccccc2nc1-c1ccccc1	ZINC000409404811	557105856	/nfs/dbraw/zinc/10/58/56/557105856.db2.gz	MEFUSZVJCNDWGR-UHFFFAOYSA-N	-1	0	444.403	3.317	40	30		IGEBRM
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(Br)ccc1OC	ZINC000016121148	568829230	/nfs/dbraw/zinc/82/92/30/568829230.db2.gz	AEEHCLOZVJNKTK-UHFFFAOYSA-N	-1	0	425.304	3.174	40	30		IGEBRM
CCOc1ccc(-n2nc(C(=O)[O-])c(/C=C/c3ccccc3[N+](=O)[O-])c(C#N)c2=O)cc1	ZINC000409197864	569287171	/nfs/dbraw/zinc/28/71/71/569287171.db2.gz	QLWISCUSAJHMCP-KPKJPENVSA-N	-1	0	432.392	3.280	40	30		IGEBRM
CCc1nn2c(ncc3c(=O)n([C@@H](CS)C(=O)[O-])ccc32)c1-c1ccc(Cl)cc1	ZINC000040397493	522711547	/nfs/dbraw/zinc/71/15/47/522711547.db2.gz	BCTXZCYRKVJMMR-INIZCTEOSA-N	-1	0	428.901	3.483	40	30		IGEBRM
CCOc1cccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c1OCC(=O)[O-]	ZINC000001103863	555628992	/nfs/dbraw/zinc/62/89/92/555628992.db2.gz	CLROJIZATQBJAV-AUEPDCJTSA-N	-1	0	427.482	3.081	40	30		IGEBRM
C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OC	ZINC000408804924	556860511	/nfs/dbraw/zinc/86/05/11/556860511.db2.gz	CKAKFOJSLLYLJC-MHWRWJLKSA-N	-1	0	440.839	3.036	40	30		IGEBRM
C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1OC	ZINC000408912356	556886365	/nfs/dbraw/zinc/88/63/65/556886365.db2.gz	QMFHVYZSQKNDFL-OVCLIPMQSA-N	-1	0	428.803	3.166	40	30		IGEBRM
C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409073153	556946469	/nfs/dbraw/zinc/94/64/69/556946469.db2.gz	VGUKEATZGAEUGL-UHFFFAOYSA-N	-1	0	440.448	3.430	40	30		IGEBRM
COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCC(=O)[O-]	ZINC000409089760	556951314	/nfs/dbraw/zinc/95/13/14/556951314.db2.gz	KBYXMQFDYVBXMC-QPEQYQDCSA-N	-1	0	432.226	3.266	40	30		IGEBRM
CCCSc1nnc(NC(=O)CSc2sc3c([nH]c(=O)cc3[O-])c2C#N)s1	ZINC000013990397	557241921	/nfs/dbraw/zinc/24/19/21/557241921.db2.gz	OVOJYWUNBMEBPF-UHFFFAOYSA-N	-1	0	439.569	3.251	40	30		IGEBRM
COc1ccc(OC)c(NC=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c1	ZINC000408536261	555759903	/nfs/dbraw/zinc/75/99/03/555759903.db2.gz	QTZKZBZJQQHPCL-AWEZNQCLSA-N	-1	0	446.257	3.068	40	30		IGEBRM
Cc1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)c1	ZINC000408537876	555782964	/nfs/dbraw/zinc/78/29/64/555782964.db2.gz	XWACOGFDKPELTK-OAHLLOKOSA-N	-1	0	447.232	3.201	40	30		IGEBRM
C#CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1Br	ZINC000408875356	556876136	/nfs/dbraw/zinc/87/61/36/556876136.db2.gz	DTJQFGRMNXOKGM-PTNGSMBKSA-N	-1	0	441.306	3.292	40	30		IGEBRM
C=CCc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(OC)c1OCc1ccccc1Cl	ZINC000409064174	556940960	/nfs/dbraw/zinc/94/09/60/556940960.db2.gz	CHAWYYWWRNFQSI-UHFFFAOYSA-N	-1	0	426.856	3.406	40	30		IGEBRM
C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc1OCC	ZINC000409072611	556946226	/nfs/dbraw/zinc/94/62/26/556946226.db2.gz	TXEUCBPMXAXZIH-XSFVSMFZSA-N	-1	0	446.459	3.198	40	30		IGEBRM
C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1OC	ZINC000409140933	556972160	/nfs/dbraw/zinc/97/21/60/556972160.db2.gz	FSTBXUZAFHBXBJ-KPKJPENVSA-N	-1	0	428.260	3.143	40	30		IGEBRM
CCN1c2ccccc2C(=N[N-]c2nc(N3CCCCC3)nc(N3CCCCC3)n2)C1=O	ZINC000409217731	557012446	/nfs/dbraw/zinc/01/24/46/557012446.db2.gz	ATDWZFDSHZEYPN-ZXVVBBHZSA-N	-1	0	434.548	3.035	40	30		IGEBRM
C=CCOc1ccc(/C=C2/C(=O)[N-]N(c3cccc(Br)c3)C2=O)cc1OC	ZINC000032099501	568865923	/nfs/dbraw/zinc/86/59/23/568865923.db2.gz	HQEQWISLJSLFDA-YBEGLDIGSA-N	-1	0	429.270	3.484	40	30		IGEBRM
C[C@@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c([N+](=O)[O-])cc1C=[NH+][N-]c1nnn[n-]1	ZINC000108925555	569262486	/nfs/dbraw/zinc/26/24/86/569262486.db2.gz	LBYWWIAYPJLGJE-ZMMWMTRVSA-N	-1	0	427.513	3.312	40	30		IGEBRM
Cc1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1	ZINC000409000558	569286776	/nfs/dbraw/zinc/28/67/76/569286776.db2.gz	TYEMKLIGHQDPGZ-UHFFFAOYSA-N	-1	0	440.459	3.294	40	30		IGEBRM
CCOc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(C(=O)OC)cc3)c(C#N)c2=O)cc1	ZINC000409197360	569287214	/nfs/dbraw/zinc/28/72/14/569287214.db2.gz	CQZKEYBNVIGOPV-MLPAPPSSSA-N	-1	0	445.431	3.158	40	30		IGEBRM
Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccccc2I)C1=O	ZINC000408531912	555736032	/nfs/dbraw/zinc/73/60/32/555736032.db2.gz	HMPTVEVGOGWEHR-LBPRGKRZSA-N	-1	0	447.232	3.201	40	30		IGEBRM
C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1OC	ZINC000408692131	556094558	/nfs/dbraw/zinc/09/45/58/556094558.db2.gz	DZPMNRZWTDHMON-NTEUORMPSA-N	-1	0	449.301	3.427	40	30		IGEBRM
COc1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c1	ZINC000408740845	556212901	/nfs/dbraw/zinc/21/29/01/556212901.db2.gz	IMWUFRIXZUQHOG-VYXQJKENSA-N	-1	0	432.299	3.224	40	30		IGEBRM
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2CCC	ZINC000225725443	556683069	/nfs/dbraw/zinc/68/30/69/556683069.db2.gz	VOQKJVDEVOBXAZ-UHFFFAOYSA-N	-1	0	431.539	3.190	40	30		IGEBRM
COC(=O)COc1ccccc1/C=C1\S/C(=N\c2cccc(C(=O)[O-])c2C)N(C)C1=O	ZINC000408930907	556894544	/nfs/dbraw/zinc/89/45/44/556894544.db2.gz	DPNASXKURUYGCI-RQQQWSHVSA-N	-1	0	440.477	3.479	40	30		IGEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1	ZINC000409130172	556967555	/nfs/dbraw/zinc/96/75/55/556967555.db2.gz	LXXROFDAGBBBTB-XSFVSMFZSA-N	-1	0	448.475	3.158	40	30		IGEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)C(=O)[O-])c1	ZINC000409300153	557055226	/nfs/dbraw/zinc/05/52/26/557055226.db2.gz	UVSCKLQGTBCQIP-LBPRGKRZSA-N	-1	0	444.285	3.456	40	30		IGEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)[O-])c2ccccc12	ZINC000409300484	557055232	/nfs/dbraw/zinc/05/52/32/557055232.db2.gz	ZEECLCOWXWNDNC-UHFFFAOYSA-N	-1	0	439.269	3.389	40	30		IGEBRM
O=[N+]([O-])c1ccc(NN=Cc2cc(Br)cc([N+](=O)[O-])c2[O-])c([N+](=O)[O-])c1	ZINC000105637660	557144368	/nfs/dbraw/zinc/14/43/68/557144368.db2.gz	CFBLAGKBUCHZFI-GIDUJCDVSA-N	-1	0	426.139	3.325	40	30		IGEBRM
N#CCc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1	ZINC000225577857	557746147	/nfs/dbraw/zinc/74/61/47/557746147.db2.gz	VYHIZWRPCQDSAE-UHFFFAOYSA-N	-1	0	433.902	3.311	40	30		IGEBRM
C=CCc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1OCC(=O)[O-]	ZINC000059678860	557828553	/nfs/dbraw/zinc/82/85/53/557828553.db2.gz	MNTJSAAPINFEKP-KEBDBYFISA-N	-1	0	430.373	3.150	40	30		IGEBRM
C=CCOC(=O)N[C@H]1C[C@H](C(=O)[O-])N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	ZINC000002385643	518974734	/nfs/dbraw/zinc/97/47/34/518974734.db2.gz	DSGCPQRUOSTFEF-YCRPNKLZSA-N	-1	0	436.464	3.375	40	30		IGEBRM
CCOC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1	ZINC000408535749	555764985	/nfs/dbraw/zinc/76/49/85/555764985.db2.gz	OQODTUDLECAJBV-MRXNPFEDSA-N	-1	0	447.369	3.484	40	30		IGEBRM
C=CCSc1nnc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC)s1	ZINC000225736619	556683155	/nfs/dbraw/zinc/68/31/55/556683155.db2.gz	ACBDQCXRPIWUAJ-UHFFFAOYSA-N	-1	0	428.586	3.403	40	30		IGEBRM
COC(=O)c1ccc(Cl)c(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)c1	ZINC000408762598	556828911	/nfs/dbraw/zinc/82/89/11/556828911.db2.gz	LFVXLTARECQQCI-ISNLTARASA-N	-1	0	429.885	3.201	40	30		IGEBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3OCC#N)C2=O)cc1	ZINC000408772309	556847544	/nfs/dbraw/zinc/84/75/44/556847544.db2.gz	KNGNWJOOPVCZQP-LFIBNONCSA-N	-1	0	440.253	3.326	40	30		IGEBRM
C#CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(C)c2)C1=O	ZINC000408812669	556862995	/nfs/dbraw/zinc/86/29/95/556862995.db2.gz	XCBAOXCMMHNODZ-SFQUDFHCSA-N	-1	0	439.265	3.436	40	30		IGEBRM
N#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1Br	ZINC000408843977	556868338	/nfs/dbraw/zinc/86/83/38/556868338.db2.gz	BILPBBXAYXUUIV-NTEUORMPSA-N	-1	0	444.216	3.157	40	30		IGEBRM
C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc1Br	ZINC000408868470	556874141	/nfs/dbraw/zinc/87/41/41/556874141.db2.gz	OMFKCPSOXTVIRB-RAXLEYEMSA-N	-1	0	443.228	3.267	40	30		IGEBRM
C#CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1OC	ZINC000408873611	556875520	/nfs/dbraw/zinc/87/55/20/556875520.db2.gz	TUDNWMZASQBIMN-GDNBJRDFSA-N	-1	0	426.881	3.192	40	30		IGEBRM
COc1cc(/C=C2/SC(=S)N(c3ccc(C#N)cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000015011932	557224996	/nfs/dbraw/zinc/22/49/96/557224996.db2.gz	XAGKDTUWPDHYQF-RQZCQDPDSA-N	-1	0	426.475	3.436	40	30		IGEBRM
C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Cl	ZINC000012379093	519013584	/nfs/dbraw/zinc/01/35/84/519013584.db2.gz	MQNFYEINCBGYTO-GDNBJRDFSA-N	-1	0	427.800	3.479	40	30		IGEBRM
COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NCCC(C)C)Cc2cccs2)c([O-])c1	ZINC000012490967	523535651	/nfs/dbraw/zinc/53/56/51/523535651.db2.gz	LLHNTMGCPULCEF-CMDGGOBGSA-N	-1	0	444.553	3.392	40	30		IGEBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cccc(I)c3)C2=O)cc1	ZINC000408530780	555726395	/nfs/dbraw/zinc/72/63/95/555726395.db2.gz	FVAIGPZZIHVMRE-HNNXBMFYSA-N	-1	0	447.232	3.201	40	30		IGEBRM
COc1ccc(Br)cc1NC=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O	ZINC000408533032	555745609	/nfs/dbraw/zinc/74/56/09/555745609.db2.gz	JCCFWOPHUMHFIT-CQSZACIVSA-N	-1	0	430.258	3.368	40	30		IGEBRM
CCOc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1	ZINC000408536544	555772645	/nfs/dbraw/zinc/77/26/45/555772645.db2.gz	RWMLBYNVKHANLT-MRXNPFEDSA-N	-1	0	430.258	3.449	40	30		IGEBRM
COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cc(Br)ccc3OC)C2=O)c1	ZINC000408537738	555782553	/nfs/dbraw/zinc/78/25/53/555782553.db2.gz	WWZKVTWLGPGSLS-AWEZNQCLSA-N	-1	0	446.257	3.068	40	30		IGEBRM
Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(I)cc2)C1=O	ZINC000408537912	555782910	/nfs/dbraw/zinc/78/29/10/555782910.db2.gz	YAIUYDFMHHVBBL-AWEZNQCLSA-N	-1	0	447.232	3.201	40	30		IGEBRM
Cc1nc2sc3c(c2c(=O)n1/N=C/c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1)CCCC3	ZINC000408719173	556142435	/nfs/dbraw/zinc/14/24/35/556142435.db2.gz	JEBULNOIYZQJOB-UFWORHAWSA-N	-1	0	429.414	3.049	40	30		IGEBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC#N)c(Br)c3)C2=O)cc1	ZINC000408786739	556856359	/nfs/dbraw/zinc/85/63/59/556856359.db2.gz	VTYYKLZSMYVAMD-XNTDXEJSSA-N	-1	0	440.253	3.326	40	30		IGEBRM
C=CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(O)cc2)C1=O	ZINC000408803110	556859705	/nfs/dbraw/zinc/85/97/05/556859705.db2.gz	LHJONGXLPXAKCL-LFIBNONCSA-N	-1	0	443.253	3.386	40	30		IGEBRM
C=CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C(=O)OC)cc2)C1=O	ZINC000408804291	556860175	/nfs/dbraw/zinc/86/01/75/556860175.db2.gz	XCDJTLJKNOJXTK-SFQUDFHCSA-N	-1	0	440.839	3.358	40	30		IGEBRM
COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)[O-])c(OC)c2)S1	ZINC000408864298	556873041	/nfs/dbraw/zinc/87/30/41/556873041.db2.gz	YJTVEJNYOOYFBO-ZDLGFXPLSA-N	-1	0	428.466	3.367	40	30		IGEBRM
C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCC(=O)OC	ZINC000408984415	556910847	/nfs/dbraw/zinc/91/08/47/556910847.db2.gz	QSYYLVNHMCFRPG-ZHZULCJRSA-N	-1	0	448.475	3.196	40	30		IGEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OC	ZINC000409009123	556917491	/nfs/dbraw/zinc/91/74/91/556917491.db2.gz	BOCIUKTVKQDJKE-LDADJPATSA-N	-1	0	438.505	3.272	40	30		IGEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OC	ZINC000409064152	556940917	/nfs/dbraw/zinc/94/09/17/556940917.db2.gz	BURGKMZMWNPUOH-CPNJWEJPSA-N	-1	0	436.464	3.497	40	30		IGEBRM
C=CCOc1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc1	ZINC000012379087	519049089	/nfs/dbraw/zinc/04/90/89/519049089.db2.gz	YFERFOGTJPLYJI-HDMKZQKVSA-N	-1	0	426.416	3.417	40	30		IGEBRM
CN(C)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1	ZINC000408534849	555755263	/nfs/dbraw/zinc/75/52/63/555755263.db2.gz	MQUKFLLSKDVQBH-MRXNPFEDSA-N	-1	0	429.274	3.117	40	30		IGEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc([N+](=O)[O-])c1	ZINC000408740879	556213219	/nfs/dbraw/zinc/21/32/19/556213219.db2.gz	IVPFFAMPFDUTFY-MRGVZLDZSA-N	-1	0	447.270	3.124	40	30		IGEBRM
CCOC(=O)c1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c1	ZINC000408742936	556216025	/nfs/dbraw/zinc/21/60/25/556216025.db2.gz	UHHLSURNIGDXPK-RSFOSLOZSA-N	-1	0	429.885	3.283	40	30		IGEBRM
CC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1	ZINC000408743074	556216158	/nfs/dbraw/zinc/21/61/58/556216158.db2.gz	UMQOOUOFPZAZHU-CTJICSLTSA-N	-1	0	444.310	3.418	40	30		IGEBRM
COC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1Cl	ZINC000408759435	556686966	/nfs/dbraw/zinc/68/69/66/556686966.db2.gz	DZJSLUHJUKSITP-ISXXMWLLSA-N	-1	0	429.885	3.201	40	30		IGEBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCC#N	ZINC000408775191	556848458	/nfs/dbraw/zinc/84/84/58/556848458.db2.gz	FYUMYNHLCQZIJS-OQLLNIDSSA-N	-1	0	425.828	3.226	40	30		IGEBRM
C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1OCC	ZINC000409067208	556942138	/nfs/dbraw/zinc/94/21/38/556942138.db2.gz	OHQWQSGDUDZYIU-HMMYKYKNSA-N	-1	0	430.460	3.492	40	30		IGEBRM
COc1cc(/C=C2\SC(=S)N([N-]C(=O)c3cccs3)C2=O)ccc1OCC#N	ZINC000409338928	557074100	/nfs/dbraw/zinc/07/41/00/557074100.db2.gz	CFQNBAAJJBWYBT-GDNBJRDFSA-N	-1	0	431.520	3.205	40	30		IGEBRM
Cc1cc(S(=O)(=O)N2CCC[C@H](C(=O)N=C3C=CC(C(=O)[O-])=CC3)C2)ccc1Cl	ZINC000409416045	557110521	/nfs/dbraw/zinc/11/05/21/557110521.db2.gz	WENRNZQURKRLTF-HNNXBMFYSA-N	-1	0	436.917	3.470	40	30		IGEBRM
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N=C3C=CC(C(=O)[O-])=CC3)C2)cc1Cl	ZINC000409416028	557110606	/nfs/dbraw/zinc/11/06/06/557110606.db2.gz	YVEOAERJMWTIDU-OAHLLOKOSA-N	-1	0	436.917	3.470	40	30		IGEBRM
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C	ZINC000225707673	518942992	/nfs/dbraw/zinc/94/29/92/518942992.db2.gz	OTQXVHIFFWHIKO-UHFFFAOYSA-N	-1	0	431.539	3.361	40	30		IGEBRM
C=CCOc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(Br)cc2)cc1	ZINC000224741159	519036687	/nfs/dbraw/zinc/03/66/87/519036687.db2.gz	XLJSJQBNMDPLOH-UHFFFAOYSA-N	-1	0	426.288	3.294	40	30		IGEBRM
COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(CC#N)cc2)c(Cl)c1Cl	ZINC000224624046	525013552	/nfs/dbraw/zinc/01/35/52/525013552.db2.gz	PANKHTAFNQNHST-UHFFFAOYSA-N	-1	0	429.281	3.348	40	30		IGEBRM
COc1ccc(Br)cc1NC=C1C(=O)[N-]C(=O)N(c2cccc(C)c2)C1=O	ZINC000408530863	555726292	/nfs/dbraw/zinc/72/62/92/555726292.db2.gz	FYCRSSFRHHHMLT-CQSZACIVSA-N	-1	0	430.258	3.368	40	30		IGEBRM
COc1cc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])ccc1O	ZINC000006239327	556081914	/nfs/dbraw/zinc/08/19/14/556081914.db2.gz	XKLSBSJNVDYNNZ-XBFAEUMISA-N	-1	0	437.448	3.244	40	30		IGEBRM
C#CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000408944950	556897320	/nfs/dbraw/zinc/89/73/20/556897320.db2.gz	VNHUZPHSMGAMGD-XSFVSMFZSA-N	-1	0	441.399	3.426	40	30		IGEBRM
C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(O)cc2)C1=O	ZINC000409050055	556932515	/nfs/dbraw/zinc/93/25/15/556932515.db2.gz	ZRKTWKLHAXNROG-OQLLNIDSSA-N	-1	0	431.231	3.377	40	30		IGEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OCC	ZINC000409073006	556946502	/nfs/dbraw/zinc/94/65/02/556946502.db2.gz	FTCQZAQGZRZKPR-CPNJWEJPSA-N	-1	0	436.464	3.497	40	30		IGEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3OC)C2=O)cc(OC)c1OC	ZINC000409166350	556982213	/nfs/dbraw/zinc/98/22/13/556982213.db2.gz	FCINIQYQUYVBMW-FOWTUZBSSA-N	-1	0	438.505	3.272	40	30		IGEBRM
CCOC(=O)c1ccc(/N=C2\NC(=O)/C(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)S2)cc1	ZINC000015932044	556986103	/nfs/dbraw/zinc/98/61/03/556986103.db2.gz	NKDGIMCAGDYADT-MHWRWJLKSA-N	-1	0	443.437	3.377	40	30		IGEBRM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)C(=O)[O-])c1	ZINC000409300152	557055350	/nfs/dbraw/zinc/05/53/50/557055350.db2.gz	UVSCKLQGTBCQIP-GFCCVEGCSA-N	-1	0	444.285	3.456	40	30		IGEBRM
COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)c1OCC(=O)[O-]	ZINC000409402953	557102736	/nfs/dbraw/zinc/10/27/36/557102736.db2.gz	JXGZHYJEZIUZAH-UHFFFAOYSA-N	-1	0	429.432	3.418	40	30		IGEBRM
CC[C@@H](Oc1ccccc1F)C(=O)N=C1C=CC(=S(=O)([O-])Nc2nccs2)C=C1	ZINC000409415991	557110514	/nfs/dbraw/zinc/11/05/14/557110514.db2.gz	OJOHIIXKPYJAMQ-MRXNPFEDSA-N	-1	0	435.502	3.490	40	30		IGEBRM
C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1OCC	ZINC000108043135	569252228	/nfs/dbraw/zinc/25/22/28/569252228.db2.gz	JVLMHHPYXRHVCT-OQLLNIDSSA-N	-1	0	428.828	3.006	40	30		IGEBRM
CCOc1cc(/C=C2/NC(=O)[N-]C2=O)c(Br)cc1OCc1ccccc1C#N	ZINC000409041882	569286866	/nfs/dbraw/zinc/28/68/66/569286866.db2.gz	KMRZKAOJXSTAPT-FRKPEAEDSA-N	-1	0	442.269	3.479	40	30		IGEBRM
N#Cc1c(F)cccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCC(=O)[O-])n1	ZINC000329039198	569322260	/nfs/dbraw/zinc/32/22/60/569322260.db2.gz	RXGFTLAIHBMWIL-UHFFFAOYSA-N	-1	0	447.348	3.137	40	30		IGEBRM