smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCOc1cccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101310384	520904457	/nfs/dbraw/zinc/90/44/57/520904457.db2.gz	HYSBNZPIZJDCSW-ZUIHOSHSSA-N	-1	0	440.543	2.332	40	30		IEEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@@H](CO)C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@H]2O	ZINC000059485619	525350995	/nfs/dbraw/zinc/35/09/95/525350995.db2.gz	DZPROHKVTKFBQP-UESOXIEMSA-N	-1	0	448.560	2.244	40	30		IEEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@@H](CO)C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@H]2O	ZINC000012877113	525351013	/nfs/dbraw/zinc/35/10/13/525351013.db2.gz	DZPROHKVTKFBQP-VEDANQEDSA-N	-1	0	448.560	2.244	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	ZINC000101303658	527569939	/nfs/dbraw/zinc/56/99/39/527569939.db2.gz	WNRYBUBAUKUIEA-JUIQWEOTSA-N	-1	0	437.326	2.460	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	ZINC000101303662	527570031	/nfs/dbraw/zinc/57/00/31/527570031.db2.gz	WNRYBUBAUKUIEA-JZROHQOYSA-N	-1	0	437.326	2.460	40	30		IEEBRM
O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C([O-])=C([C@@H]1OC(=O)c2ccccc21)[N+](=O)[O-]	ZINC000001626687	555706973	/nfs/dbraw/zinc/70/69/73/555706973.db2.gz	UNVGZMGBVIZMOB-DZGCQCFKSA-N	-1	0	442.365	2.269	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	ZINC000016806107	556643987	/nfs/dbraw/zinc/64/39/87/556643987.db2.gz	XTGPBPKQVAWIGZ-FMUFKYDXSA-N	-1	0	436.433	2.172	40	30		IEEBRM
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCC(=O)[O-])c(OC)c2)C1=O	ZINC000409091344	556951867	/nfs/dbraw/zinc/95/18/67/556951867.db2.gz	PPALRVXAPWULEI-ZROIWOOFSA-N	-1	0	435.454	2.116	40	30		IEEBRM
C[C@H](Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])C(=O)[O-]	ZINC000409357801	557085020	/nfs/dbraw/zinc/08/50/20/557085020.db2.gz	KBRYHKLJAMAGAK-VIFPVBQESA-N	-1	0	432.776	2.398	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	ZINC000101303655	557286846	/nfs/dbraw/zinc/28/68/46/557286846.db2.gz	WNRYBUBAUKUIEA-PYMGFVNVSA-N	-1	0	437.326	2.460	40	30		IEEBRM
COc1ccc(Cl)cc1N1/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101307285	557287441	/nfs/dbraw/zinc/28/74/41/557287441.db2.gz	WLCRMXXTEKUURS-NHYAMVBKSA-N	-1	0	446.934	2.205	40	30		IEEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@H](CO)C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@H]2O	ZINC000012877120	525350157	/nfs/dbraw/zinc/35/01/57/525350157.db2.gz	DZPROHKVTKFBQP-IVQPPXCTSA-N	-1	0	448.560	2.244	40	30		IEEBRM
Cc1cncc(C(=O)NCCc2ccc(S(=O)([O-])=NC(=O)NC3CCCCC3)cc2)n1	ZINC000077287239	526181011	/nfs/dbraw/zinc/18/10/11/526181011.db2.gz	UARTXGOLEHZWRF-UHFFFAOYSA-N	-1	0	445.545	2.283	40	30	in-vitro	IEEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	ZINC000101308687	527571154	/nfs/dbraw/zinc/57/11/54/527571154.db2.gz	BYGNTYNSYDLWQW-UOCPZWJTSA-N	-1	0	437.326	2.460	40	30		IEEBRM
C=CCc1cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000408902743	556885454	/nfs/dbraw/zinc/88/54/54/556885454.db2.gz	QVNXWZUYOKFMDB-XNTDXEJSSA-N	-1	0	430.482	2.090	40	30		IEEBRM
C[C@@H](Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)[O-]	ZINC000409358067	557084989	/nfs/dbraw/zinc/08/49/89/557084989.db2.gz	KCDIYOZHVWVTLM-SECBINFHSA-N	-1	0	432.776	2.398	40	30		IEEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	ZINC000101304035	557286907	/nfs/dbraw/zinc/28/69/07/557286907.db2.gz	IMIXBZXDLDWLCQ-MQINBFPNSA-N	-1	0	430.935	2.192	40	30		IEEBRM
CCCCOc1cccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101310394	557288360	/nfs/dbraw/zinc/28/83/60/557288360.db2.gz	HYSBNZPIZJDCSW-KZLHXAFESA-N	-1	0	440.543	2.332	40	30		IEEBRM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	ZINC000101311624	557288859	/nfs/dbraw/zinc/28/88/59/557288859.db2.gz	NSTYHAKSRXUGOL-XVHVMQSESA-N	-1	0	432.296	2.103	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	ZINC000101314395	557289699	/nfs/dbraw/zinc/28/96/99/557289699.db2.gz	RQLVMMHWLSRYKP-UOCPZWJTSA-N	-1	0	437.326	2.460	40	30		IEEBRM
COc1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000101316260	557290278	/nfs/dbraw/zinc/29/02/78/557290278.db2.gz	UAAJFDRVYVETRU-VQQBODKTSA-N	-1	0	446.934	2.205	40	30		IEEBRM
COc1ccc(C(=O)C2C(=CC(=O)[O-])C(=O)N(C[C@@H]3CCCO3)[C@H]2SC)cc1OC	ZINC000062716396	569288855	/nfs/dbraw/zinc/28/88/55/569288855.db2.gz	LANOMKXHHFGGHX-ZSEKCTLFSA-N	-1	0	435.498	2.368	40	30		IEEBRM
COCc1nn2c(nnc3c(=O)n([C@H](CS)C(=O)[O-])ccc32)c1-c1ccc(Cl)cc1	ZINC000040396166	523247185	/nfs/dbraw/zinc/24/71/85/523247185.db2.gz	RHNGBYIIDIRIOB-CQSZACIVSA-N	-1	0	445.888	2.462	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	ZINC000101308691	527570394	/nfs/dbraw/zinc/57/03/94/527570394.db2.gz	BYGNTYNSYDLWQW-ZJJJRPFJSA-N	-1	0	437.326	2.460	40	30		IEEBRM
CC(=O)Oc1c2c(c(C(C)=O)c(OC(C)=O)c1C)O[C@@H]1CC(=O)C(C(C)=O)=C([O-])[C@@]21C	ZINC000001563327	555703219	/nfs/dbraw/zinc/70/32/19/555703219.db2.gz	CFUOSEIBRPBZQW-JLCFBVMHSA-N	-1	0	430.409	2.441	40	30		IEEBRM
O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C([O-])=C([C@H]1OC(=O)c2ccccc21)[N+](=O)[O-]	ZINC000001626686	555707063	/nfs/dbraw/zinc/70/70/63/555707063.db2.gz	UNVGZMGBVIZMOB-ZFWWWQNUSA-N	-1	0	442.365	2.269	40	30		IEEBRM
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNCc1ccccn1	ZINC000408532486	555727850	/nfs/dbraw/zinc/72/78/50/555727850.db2.gz	IGTYHNBYCCVXTA-VAODSVERSA-N	-1	0	448.220	2.156	40	30		IEEBRM
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNCc1ccccn1	ZINC000408532483	555727980	/nfs/dbraw/zinc/72/79/80/555727980.db2.gz	IGTYHNBYCCVXTA-LEBHLANCSA-N	-1	0	448.220	2.156	40	30		IEEBRM
COc1nc(N=NCc2cc(Cl)cc(Br)c2[O-])nc(N2CCOCC2)n1	ZINC000408718314	556140396	/nfs/dbraw/zinc/14/03/96/556140396.db2.gz	JTOAVCHMFLRSEU-QGMBQPNBSA-N	-1	0	443.689	2.284	40	30		IEEBRM
Cc1ccc(N2C(=O)C(=CNNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)[N-]C2=S)cc1	ZINC000408763730	556829208	/nfs/dbraw/zinc/82/92/08/556829208.db2.gz	UMDMJKWWCLBPCU-ATDWHHCWSA-N	-1	0	442.413	2.273	40	30		IEEBRM
Cc1nnsc1CNC(=O)c1csc([N-]c2nccc([C@@H]3CCCN3CC#N)n2)n1	ZINC000585294703	557258956	/nfs/dbraw/zinc/25/89/56/557258956.db2.gz	UGWXTDMQZCEQNV-AWEZNQCLSA-N	-1	0	441.546	2.427	40	30		IEEBRM
Cc1nnsc1CNC(=O)c1csc([N-]c2nccc([C@H]3CCCN3CC#N)n2)n1	ZINC000585294704	557259403	/nfs/dbraw/zinc/25/94/03/557259403.db2.gz	UGWXTDMQZCEQNV-CQSZACIVSA-N	-1	0	441.546	2.427	40	30		IEEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	ZINC000100937449	557279108	/nfs/dbraw/zinc/27/91/08/557279108.db2.gz	IPIQRDFSBBIIRR-OTSFIGDKSA-N	-1	0	430.935	2.192	40	30		IEEBRM
COc1ccc(Cl)cc1N1/C(=N\C(=O)CCCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101307273	557287390	/nfs/dbraw/zinc/28/73/90/557287390.db2.gz	WLCRMXXTEKUURS-VQQBODKTSA-N	-1	0	446.934	2.205	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	ZINC000101314400	557289813	/nfs/dbraw/zinc/28/98/13/557289813.db2.gz	RQLVMMHWLSRYKP-ZJJJRPFJSA-N	-1	0	437.326	2.460	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	ZINC000101315788	557290065	/nfs/dbraw/zinc/29/00/65/557290065.db2.gz	ZPFSHESKWVZYMK-UOCPZWJTSA-N	-1	0	437.326	2.460	40	30		IEEBRM
COCc1cc(C)nc(NN=CC2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c1C#N	ZINC000016267705	522916545	/nfs/dbraw/zinc/91/65/45/522916545.db2.gz	SFBIDTKQKIHGSG-NUGSKGIGSA-N	-1	0	440.847	2.052	40	30		IEEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	ZINC000101315145	527574932	/nfs/dbraw/zinc/57/49/32/527574932.db2.gz	PKSUJAFQXSTLIR-IVHAYALXSA-N	-1	0	434.898	2.335	40	30		IEEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	ZINC000101304026	527575445	/nfs/dbraw/zinc/57/54/45/527575445.db2.gz	IMIXBZXDLDWLCQ-OFGXNVERSA-N	-1	0	430.935	2.192	40	30		IEEBRM
CC(=O)Oc1c2c(c(C(C)=O)c(OC(C)=O)c1C)O[C@@H]1CC(=O)C(C(C)=O)=C([O-])[C@]21C	ZINC000001563325	555703079	/nfs/dbraw/zinc/70/30/79/555703079.db2.gz	CFUOSEIBRPBZQW-PEBXRYMYSA-N	-1	0	430.409	2.441	40	30		IEEBRM
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNCc1ccco1	ZINC000408530256	555726652	/nfs/dbraw/zinc/72/66/52/555726652.db2.gz	DPQXPCBFUGGBPU-OCTXWABXSA-N	-1	0	437.193	2.354	40	30		IEEBRM
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNCc1ccccn1	ZINC000408532485	555727865	/nfs/dbraw/zinc/72/78/65/555727865.db2.gz	IGTYHNBYCCVXTA-SAGYFLTASA-N	-1	0	448.220	2.156	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	ZINC000016806106	556643959	/nfs/dbraw/zinc/64/39/59/556643959.db2.gz	XTGPBPKQVAWIGZ-MTWHIWOOSA-N	-1	0	436.433	2.172	40	30		IEEBRM
Cc1ccc(S(=O)(=O)N/N=C/C(Br)=C(/Br)C(=O)[O-])cc1	ZINC000017107635	556667631	/nfs/dbraw/zinc/66/76/31/556667631.db2.gz	MWDQHNYDQHYRKE-CHPBBVCSSA-N	-1	0	426.086	2.345	40	30		IEEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	ZINC000100937443	557279162	/nfs/dbraw/zinc/27/91/62/557279162.db2.gz	IPIQRDFSBBIIRR-JOUJLLDFSA-N	-1	0	430.935	2.192	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	ZINC000101315790	557290053	/nfs/dbraw/zinc/29/00/53/557290053.db2.gz	ZPFSHESKWVZYMK-ZJJJRPFJSA-N	-1	0	437.326	2.460	40	30		IEEBRM
Cc1c(N=Nc2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(C(N)=S)c2=O)cccc1[N+](=O)[O-]	ZINC000101469694	557290444	/nfs/dbraw/zinc/29/04/44/557290444.db2.gz	SUOARXQQPGGKFQ-HKWRFOASSA-N	-1	0	427.402	2.069	40	30		IEEBRM
Cn1c(=O)c(C2=NNC(=O)C2=NNc2ccc(Br)cc2)c([O-])c2ccccc21	ZINC000100353773	527022670	/nfs/dbraw/zinc/02/26/70/527022670.db2.gz	PVRFOUYVKAMWAA-UHFFFAOYSA-N	-1	0	440.257	2.309	40	30		IEEBRM
O=C([N-]S(=O)(=O)c1ccc(-n2ccc3c(cnc4ncnn43)c2=O)cc1)c1ccccc1	ZINC000038784102	527470524	/nfs/dbraw/zinc/47/05/24/527470524.db2.gz	WAYFKSBKSKIWRW-UHFFFAOYSA-N	-1	0	446.448	2.122	40	30		IEEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	ZINC000101315143	527575168	/nfs/dbraw/zinc/57/51/68/527575168.db2.gz	PKSUJAFQXSTLIR-IEFMBFDVSA-N	-1	0	434.898	2.335	40	30		IEEBRM
Cn1c(=O)c(C2=NNC(=O)C2=NNc2cccc(Br)c2)c([O-])c2ccccc21	ZINC000100353779	557258687	/nfs/dbraw/zinc/25/86/87/557258687.db2.gz	GFBTVPDBMJVYIT-UHFFFAOYSA-N	-1	0	440.257	2.309	40	30		IEEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	ZINC000100937447	557279149	/nfs/dbraw/zinc/27/91/49/557279149.db2.gz	IPIQRDFSBBIIRR-MQINBFPNSA-N	-1	0	430.935	2.192	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	ZINC000100937878	557279479	/nfs/dbraw/zinc/27/94/79/557279479.db2.gz	WSTCUESNIBAYAD-HXQHOIESSA-N	-1	0	436.433	2.172	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	ZINC000101314392	557289790	/nfs/dbraw/zinc/28/97/90/557289790.db2.gz	RQLVMMHWLSRYKP-NMYYYKRWSA-N	-1	0	437.326	2.460	40	30		IEEBRM
N=C(NN=Cc1cccc([N+](=O)[O-])c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000003013168	569435489	/nfs/dbraw/zinc/43/54/89/569435489.db2.gz	UNDMBZIRTJDQMO-SBUZPKSBSA-N	-1	0	441.425	2.217	40	30		IEEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@H](CO)C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@H]2O	ZINC000059485621	525350197	/nfs/dbraw/zinc/35/01/97/525350197.db2.gz	DZPROHKVTKFBQP-JKCRNJJHSA-N	-1	0	448.560	2.244	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	ZINC000101311882	527571465	/nfs/dbraw/zinc/57/14/65/527571465.db2.gz	RUBUSLNPLHEACF-PYMGFVNVSA-N	-1	0	437.326	2.460	40	30		IEEBRM
O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C([O-])=C([C@@H]1OC(=O)c2ccccc21)[N+](=O)[O-]	ZINC000001626685	555706983	/nfs/dbraw/zinc/70/69/83/555706983.db2.gz	UNVGZMGBVIZMOB-UKRRQHHQSA-N	-1	0	442.365	2.269	40	30		IEEBRM
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNCc1ccco1	ZINC000408530246	555726641	/nfs/dbraw/zinc/72/66/41/555726641.db2.gz	DPQXPCBFUGGBPU-AGZSBTIMSA-N	-1	0	437.193	2.354	40	30		IEEBRM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)[O-]	ZINC000013527543	556512641	/nfs/dbraw/zinc/51/26/41/556512641.db2.gz	DWEMVKUDQCSHGT-HJTSIMOOSA-N	-1	0	426.531	2.494	40	30		IEEBRM
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)[O-])c(OCC)c2)C1=O	ZINC000409124390	556964339	/nfs/dbraw/zinc/96/43/39/556964339.db2.gz	HCKADNIMFNSEES-KPKJPENVSA-N	-1	0	425.235	2.390	40	30		IEEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	ZINC000100937634	557279427	/nfs/dbraw/zinc/27/94/27/557279427.db2.gz	VKIMBYGGLLRFME-IEFMBFDVSA-N	-1	0	434.898	2.335	40	30		IEEBRM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	ZINC000101311622	557288879	/nfs/dbraw/zinc/28/88/79/557288879.db2.gz	NSTYHAKSRXUGOL-CGXJIKNUSA-N	-1	0	432.296	2.103	40	30		IEEBRM
COc1ccc(C(=O)C2C(=CC(=O)[O-])C(=O)N(C[C@@H]3CCCO3)[C@@H]2SC)c(OC)c1	ZINC000062716375	569288840	/nfs/dbraw/zinc/28/88/40/569288840.db2.gz	VWXPMHFFCNZSMA-YEJXKQKISA-N	-1	0	435.498	2.368	40	30		IEEBRM
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1cccnc1	ZINC000408538147	555776488	/nfs/dbraw/zinc/77/64/88/555776488.db2.gz	YVPRPCBVSYCKBY-CYBMUJFWSA-N	-1	0	434.193	2.288	40	30		IEEBRM
CCNC(=S)N/N=C/c1cc(Br)c(OCC(=O)[O-])c(Br)c1	ZINC000035402426	556095304	/nfs/dbraw/zinc/09/53/04/556095304.db2.gz	DUVZRQHPQXZHJR-FZSIALSZSA-N	-1	0	439.129	2.493	40	30		IEEBRM
COc1ccc(Cl)cc1N1/C(=N\C(=O)CCCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101307276	557287419	/nfs/dbraw/zinc/28/74/19/557287419.db2.gz	WLCRMXXTEKUURS-GIZFXCGESA-N	-1	0	446.934	2.205	40	30		IEEBRM
COc1ccc(C(=O)C2C(=CC(=O)[O-])C(=O)N(C[C@H]3CCCO3)[C@@H]2SC)c(OC)c1	ZINC000062716377	569288808	/nfs/dbraw/zinc/28/88/08/569288808.db2.gz	VWXPMHFFCNZSMA-LRTDBIEQSA-N	-1	0	435.498	2.368	40	30		IEEBRM
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1I	ZINC000009324075	518319142	/nfs/dbraw/zinc/31/91/42/518319142.db2.gz	VKOZXRMFJYYRDF-KPKJPENVSA-N	-1	0	443.218	2.424	40	30		IEEBRM
Cc1c(NC(=S)NN=Cc2cc([N+](=O)[O-])ccc2[O-])c(=O)n(-c2ccccc2)n1C	ZINC000009446105	556292469	/nfs/dbraw/zinc/29/24/69/556292469.db2.gz	FRJRBJBDBBYDHS-JAIQZWGSSA-N	-1	0	426.458	2.419	40	30		IEEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OCC	ZINC000408951099	556899323	/nfs/dbraw/zinc/89/93/23/556899323.db2.gz	LDUHIJMBAGGVQM-MHWRWJLKSA-N	-1	0	434.404	2.492	40	30		IEEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	ZINC000100937631	557279436	/nfs/dbraw/zinc/27/94/36/557279436.db2.gz	VKIMBYGGLLRFME-YMGJWICHSA-N	-1	0	434.898	2.335	40	30		IEEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	ZINC000101304040	557286806	/nfs/dbraw/zinc/28/68/06/557286806.db2.gz	IMIXBZXDLDWLCQ-OTSFIGDKSA-N	-1	0	430.935	2.192	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	ZINC000101314403	557289735	/nfs/dbraw/zinc/28/97/35/557289735.db2.gz	RQLVMMHWLSRYKP-APPTVTTBSA-N	-1	0	437.326	2.460	40	30		IEEBRM
Cc1ccc(S(=O)(=O)N/N=C\C(Br)=C(/Br)C(=O)[O-])cc1	ZINC000104200908	557321819	/nfs/dbraw/zinc/32/18/19/557321819.db2.gz	MWDQHNYDQHYRKE-ZCUCFBJESA-N	-1	0	426.086	2.345	40	30		IEEBRM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2c(C#N)c(C)nn2-c2nc(C)cc(C)n2)cc1	ZINC000014608430	557448482	/nfs/dbraw/zinc/44/84/82/557448482.db2.gz	LARBRTLHXVMHMF-UHFFFAOYSA-N	-1	0	425.474	2.218	40	30		IEEBRM
COCc1nn2c(nnc3c(=O)n([C@@H](CS)C(=O)[O-])ccc32)c1-c1ccc(Cl)cc1	ZINC000040396164	523247304	/nfs/dbraw/zinc/24/73/04/523247304.db2.gz	RHNGBYIIDIRIOB-AWEZNQCLSA-N	-1	0	445.888	2.462	40	30		IEEBRM
CC(=O)Oc1c2c(c(C(C)=O)c(OC(C)=O)c1C)O[C@H]1CC(=O)C(C(C)=O)=C([O-])[C@@]21C	ZINC000001563326	555703172	/nfs/dbraw/zinc/70/31/72/555703172.db2.gz	CFUOSEIBRPBZQW-RCDICMHDSA-N	-1	0	430.409	2.441	40	30		IEEBRM
O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C([O-])=C([C@H]1OC(=O)c2ccccc21)[N+](=O)[O-]	ZINC000001626684	555706832	/nfs/dbraw/zinc/70/68/32/555706832.db2.gz	UNVGZMGBVIZMOB-HIFRSBDPSA-N	-1	0	442.365	2.269	40	30		IEEBRM
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNCc1ccccn1	ZINC000408532479	555728079	/nfs/dbraw/zinc/72/80/79/555728079.db2.gz	IGTYHNBYCCVXTA-FVOVHSBVSA-N	-1	0	448.220	2.156	40	30		IEEBRM
Cc1cc(C)nc(NC(=NCCc2cnc[nH]2)NC([O-])=CSc2nc(C)cc(C)n2)n1	ZINC000014729882	556436281	/nfs/dbraw/zinc/43/62/81/556436281.db2.gz	FQUOGJGDBPGQEG-UHFFFAOYSA-N	-1	0	439.549	2.142	40	30		IEEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	ZINC000100937442	557279165	/nfs/dbraw/zinc/27/91/65/557279165.db2.gz	IPIQRDFSBBIIRR-OFGXNVERSA-N	-1	0	430.935	2.192	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	ZINC000100937862	557279432	/nfs/dbraw/zinc/27/94/32/557279432.db2.gz	WSTCUESNIBAYAD-PKOXEUABSA-N	-1	0	436.433	2.172	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	ZINC000101303665	557286914	/nfs/dbraw/zinc/28/69/14/557286914.db2.gz	WNRYBUBAUKUIEA-PSZSPSSTSA-N	-1	0	437.326	2.460	40	30		IEEBRM
COc1ccc(C(=O)C2C(=CC(=O)[O-])C(=O)N(C[C@@H]3CCCO3)[C@@H]2SC)cc1OC	ZINC000062716395	569288791	/nfs/dbraw/zinc/28/87/91/569288791.db2.gz	LANOMKXHHFGGHX-YEJXKQKISA-N	-1	0	435.498	2.368	40	30		IEEBRM
COc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c43)C2=O)cc1C(=O)[O-]	ZINC000226856885	569429712	/nfs/dbraw/zinc/42/97/12/569429712.db2.gz	FXTRPSDCDBGJDC-UHFFFAOYSA-N	-1	0	427.390	2.463	40	30		IEEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC	ZINC000408801823	556858967	/nfs/dbraw/zinc/85/89/67/556858967.db2.gz	CBLGIOOCXCJUBT-SFQUDFHCSA-N	-1	0	434.404	2.160	40	30		IEEBRM
C#CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C(=O)OC)cc2)C1=O	ZINC000408806794	556859190	/nfs/dbraw/zinc/85/91/90/556859190.db2.gz	BUNNDKRKFJTMSJ-LDADJPATSA-N	-1	0	434.404	2.160	40	30		IEEBRM
C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCC(=O)[O-])cc2Br)C1=O	ZINC000409129426	556967091	/nfs/dbraw/zinc/96/70/91/556967091.db2.gz	GBVLQORGUFQSIT-WUXMJOGZSA-N	-1	0	425.235	2.390	40	30		IEEBRM
CCN1c2ccccc2C(=N[N-]c2nc(Nc3ccccc3)nc(N3CCOCC3)n2)C1=O	ZINC000409220078	557003872	/nfs/dbraw/zinc/00/38/72/557003872.db2.gz	UBBWVTBPWARMHH-TURZUDJPSA-N	-1	0	444.499	2.056	40	30		IEEBRM
C[C@H](Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)[O-]	ZINC000409358069	557085013	/nfs/dbraw/zinc/08/50/13/557085013.db2.gz	KCDIYOZHVWVTLM-VIFPVBQESA-N	-1	0	432.776	2.398	40	30		IEEBRM
N#CCN1CCC[C@H](c2ccnc([N-]c3nc(C(=O)NCc4ccnnc4)cs3)n2)C1	ZINC000585294983	557270191	/nfs/dbraw/zinc/27/01/91/557270191.db2.gz	XJYXCXUJEQYEEV-HNNXBMFYSA-N	-1	0	435.517	2.100	40	30		IEEBRM
COc1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000101316263	557290333	/nfs/dbraw/zinc/29/03/33/557290333.db2.gz	UAAJFDRVYVETRU-MUDNFJIASA-N	-1	0	446.934	2.205	40	30		IEEBRM
COc1ccc(C(=O)C2C(=CC(=O)[O-])C(=O)N(C[C@@H]3CCCO3)[C@H]2SC)c(OC)c1	ZINC000062716376	569288793	/nfs/dbraw/zinc/28/87/93/569288793.db2.gz	VWXPMHFFCNZSMA-ZSEKCTLFSA-N	-1	0	435.498	2.368	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	ZINC000101311887	527569726	/nfs/dbraw/zinc/56/97/26/527569726.db2.gz	RUBUSLNPLHEACF-PSZSPSSTSA-N	-1	0	437.326	2.460	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	ZINC000101311885	527570503	/nfs/dbraw/zinc/57/05/03/527570503.db2.gz	RUBUSLNPLHEACF-JZROHQOYSA-N	-1	0	437.326	2.460	40	30		IEEBRM
CCOc1cc(/C=C2\C(=O)ON=C2C)cc(I)c1OCC(=O)[O-]	ZINC000409078893	556949020	/nfs/dbraw/zinc/94/90/20/556949020.db2.gz	DTHNNPVNFCZWDR-WMZJFQQLSA-N	-1	0	431.182	2.469	40	30		IEEBRM
COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)cc1OCC(=O)[O-]	ZINC000409347035	557075673	/nfs/dbraw/zinc/07/56/73/557075673.db2.gz	NDTIJEDPDWPVAI-UHFFFAOYSA-N	-1	0	448.229	2.219	40	30		IEEBRM
COc1cc(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OCC(=O)[O-]	ZINC000409359556	557086324	/nfs/dbraw/zinc/08/63/24/557086324.db2.gz	OVFMXSFQQNPZQO-UHFFFAOYSA-N	-1	0	448.229	2.219	40	30		IEEBRM
Cn1c(=O)c(-c2[n-][nH]c(=O)c2N=Nc2ccccc2Br)c(O)c2ccccc21	ZINC000100353784	557258649	/nfs/dbraw/zinc/25/86/49/557258649.db2.gz	IRXZCDACEKNZND-UHFFFAOYSA-N	-1	0	440.257	2.309	40	30		IEEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	ZINC000100937628	557279140	/nfs/dbraw/zinc/27/91/40/557279140.db2.gz	VKIMBYGGLLRFME-MMTAYPJXSA-N	-1	0	434.898	2.335	40	30		IEEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	ZINC000100937636	557279471	/nfs/dbraw/zinc/27/94/71/557279471.db2.gz	VKIMBYGGLLRFME-IVHAYALXSA-N	-1	0	434.898	2.335	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	ZINC000101308682	557287405	/nfs/dbraw/zinc/28/74/05/557287405.db2.gz	BYGNTYNSYDLWQW-NMYYYKRWSA-N	-1	0	437.326	2.460	40	30		IEEBRM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	ZINC000101311620	557288945	/nfs/dbraw/zinc/28/89/45/557288945.db2.gz	NSTYHAKSRXUGOL-GWCPFFAYSA-N	-1	0	432.296	2.103	40	30		IEEBRM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	ZINC000101311618	557288896	/nfs/dbraw/zinc/28/88/96/557288896.db2.gz	NSTYHAKSRXUGOL-BMIAZUDFSA-N	-1	0	432.296	2.103	40	30		IEEBRM
C=CCN1CCN(C(=O)c2n[nH]c(=O)[n-]2)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O	ZINC000019015306	568853152	/nfs/dbraw/zinc/85/31/52/568853152.db2.gz	FVYQMMMVBVGYMF-QGZVFWFLSA-N	-1	0	437.525	2.156	40	30		IEEBRM
C=CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1OCC	ZINC000408591681	555952419	/nfs/dbraw/zinc/95/24/19/555952419.db2.gz	JXQDPWKBIPUGBK-WUXMJOGZSA-N	-1	0	425.235	2.390	40	30		IEEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc(OC)c1OCC(=O)OC	ZINC000408694238	556096184	/nfs/dbraw/zinc/09/61/84/556096184.db2.gz	GZCCPJIWFZVVKZ-GZTJUZNOSA-N	-1	0	442.468	2.380	40	30		IEEBRM
CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)[O-]	ZINC000409349113	557077236	/nfs/dbraw/zinc/07/72/36/557077236.db2.gz	RHQBTLKLOPBBON-NSHDSACASA-N	-1	0	442.384	2.143	40	30		IEEBRM
CN1c2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)C1=O	ZINC000100260660	557112002	/nfs/dbraw/zinc/11/20/02/557112002.db2.gz	SNLKNCJNTIUOMW-UZYVYHOESA-N	-1	0	429.458	2.172	40	30		IEEBRM
CCCCOc1cccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101310397	557288400	/nfs/dbraw/zinc/28/84/00/557288400.db2.gz	HYSBNZPIZJDCSW-BSMWSGRKSA-N	-1	0	440.543	2.332	40	30		IEEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	ZINC000101315140	557289759	/nfs/dbraw/zinc/28/97/59/557289759.db2.gz	PKSUJAFQXSTLIR-MMTAYPJXSA-N	-1	0	434.898	2.335	40	30		IEEBRM
COc1ccc(C(=O)C2C(=CC(=O)[O-])C(=O)N(C[C@H]3CCCO3)[C@H]2SC)c(OC)c1	ZINC000062716378	569288812	/nfs/dbraw/zinc/28/88/12/569288812.db2.gz	VWXPMHFFCNZSMA-ASSNKEHSSA-N	-1	0	435.498	2.368	40	30		IEEBRM
C=CCSc1nnc([N-]S(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)s1	ZINC000224220656	519091615	/nfs/dbraw/zinc/09/16/15/519091615.db2.gz	PPZGJSFUAVLUFX-UHFFFAOYSA-N	-1	0	440.528	2.279	40	30		IEEBRM
COc1ccc(C=CC(=O)N[C@@H](C)C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)cc1	ZINC000013017564	523392910	/nfs/dbraw/zinc/39/29/10/523392910.db2.gz	UZQXPMJVDQXMCK-YOFDASAYSA-N	-1	0	427.482	2.398	40	30		IEEBRM
N=C(NN=Cc1cccc([N+](=O)[O-])c1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000012428873	526825323	/nfs/dbraw/zinc/82/53/23/526825323.db2.gz	UNDMBZIRTJDQMO-LKKXKRCMSA-N	-1	0	441.425	2.217	40	30		IEEBRM
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNCc1ccco1	ZINC000408530258	555726628	/nfs/dbraw/zinc/72/66/28/555726628.db2.gz	DPQXPCBFUGGBPU-VVSAQIQQSA-N	-1	0	437.193	2.354	40	30		IEEBRM
Cc1ccc(N2C(=O)C(=CNNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)[N-]C2=S)cc1	ZINC000408763733	556829197	/nfs/dbraw/zinc/82/91/97/556829197.db2.gz	UMDMJKWWCLBPCU-JFPGXGMNSA-N	-1	0	442.413	2.273	40	30		IEEBRM
C[C@@H](Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])C(=O)[O-]	ZINC000409357800	557085026	/nfs/dbraw/zinc/08/50/26/557085026.db2.gz	KBRYHKLJAMAGAK-SECBINFHSA-N	-1	0	432.776	2.398	40	30		IEEBRM
O=C(N=C1C=CC(=S(=O)([O-])N2CCCC2)C=C1)c1ccc(CN2CCOCC2)cc1	ZINC000409416083	557110501	/nfs/dbraw/zinc/11/05/01/557110501.db2.gz	GHCJJASRMNRYFR-UHFFFAOYSA-N	-1	0	429.542	2.167	40	30		IEEBRM
Cc1ccc(S(=O)(=O)N=C2C=CC(=S(=O)([O-])N3CCCCC3)C=C2)cc1[N+](=O)[O-]	ZINC000409416087	557110665	/nfs/dbraw/zinc/11/06/65/557110665.db2.gz	OLOZOBOPFZLQKF-UHFFFAOYSA-N	-1	0	439.515	2.490	40	30		IEEBRM
C=C1C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C[C@@H]1n1[n-]c(=O)n(Cc2ccccc2)c1=O	ZINC000100934332	557119028	/nfs/dbraw/zinc/11/90/28/557119028.db2.gz	NFPGEIZVAHSMNV-AQNXPRMDSA-N	-1	0	430.464	2.083	40	30		IEEBRM
N#CCN1CCC[C@@H](c2ccnc([N-]c3nc(C(=O)NCc4ccnnc4)cs3)n2)C1	ZINC000585294984	557270093	/nfs/dbraw/zinc/27/00/93/557270093.db2.gz	XJYXCXUJEQYEEV-OAHLLOKOSA-N	-1	0	435.517	2.100	40	30		IEEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	ZINC000101304031	557286863	/nfs/dbraw/zinc/28/68/63/557286863.db2.gz	IMIXBZXDLDWLCQ-JOUJLLDFSA-N	-1	0	430.935	2.192	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	ZINC000101308696	557287489	/nfs/dbraw/zinc/28/74/89/557287489.db2.gz	BYGNTYNSYDLWQW-APPTVTTBSA-N	-1	0	437.326	2.460	40	30		IEEBRM
CCCCOc1cccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101310387	557288326	/nfs/dbraw/zinc/28/83/26/557288326.db2.gz	HYSBNZPIZJDCSW-VHJGWARJSA-N	-1	0	440.543	2.332	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	ZINC000101315786	557290004	/nfs/dbraw/zinc/29/00/04/557290004.db2.gz	ZPFSHESKWVZYMK-NMYYYKRWSA-N	-1	0	437.326	2.460	40	30		IEEBRM
COc1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000101316265	557290319	/nfs/dbraw/zinc/29/03/19/557290319.db2.gz	UAAJFDRVYVETRU-NHYAMVBKSA-N	-1	0	446.934	2.205	40	30		IEEBRM
C=C1C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C[C@@H]1n1[n-]c(=O)n(Cc2ccccc2)c1=O	ZINC000100934335	518666700	/nfs/dbraw/zinc/66/67/00/518666700.db2.gz	NFPGEIZVAHSMNV-AABGKKOBSA-N	-1	0	430.464	2.083	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	ZINC000100937868	527571663	/nfs/dbraw/zinc/57/16/63/527571663.db2.gz	WSTCUESNIBAYAD-VJRAVMGKSA-N	-1	0	436.433	2.172	40	30		IEEBRM
CC(=O)Oc1c2c(c(C(C)=O)c(OC(C)=O)c1C)O[C@H]1CC(=O)C(C(C)=O)=C([O-])[C@]21C	ZINC000001563324	555703224	/nfs/dbraw/zinc/70/32/24/555703224.db2.gz	CFUOSEIBRPBZQW-FPTDNZKUSA-N	-1	0	430.409	2.441	40	30		IEEBRM
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNCc1ccco1	ZINC000408530257	555726592	/nfs/dbraw/zinc/72/65/92/555726592.db2.gz	DPQXPCBFUGGBPU-ODGFMFMFSA-N	-1	0	437.193	2.354	40	30		IEEBRM
Cc1ccc(S(=O)(=O)N/N=C\C(Br)=C(\Br)C(=O)[O-])cc1	ZINC000005493426	556056482	/nfs/dbraw/zinc/05/64/82/556056482.db2.gz	MWDQHNYDQHYRKE-ZPLQSWHESA-N	-1	0	426.086	2.345	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	ZINC000016806104	556643998	/nfs/dbraw/zinc/64/39/98/556643998.db2.gz	XTGPBPKQVAWIGZ-ZTCBQOELSA-N	-1	0	436.433	2.172	40	30		IEEBRM
C=CCN1CCN(C(=O)c2n[nH]c(=O)[n-]2)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O	ZINC000019015308	568853341	/nfs/dbraw/zinc/85/33/41/568853341.db2.gz	FVYQMMMVBVGYMF-KRWDZBQOSA-N	-1	0	437.525	2.156	40	30		IEEBRM
COc1ccc(C(=O)C2C(=CC(=O)[O-])C(=O)N(C[C@H]3CCCO3)[C@H]2SC)cc1OC	ZINC000062716398	569288845	/nfs/dbraw/zinc/28/88/45/569288845.db2.gz	LANOMKXHHFGGHX-ASSNKEHSSA-N	-1	0	435.498	2.368	40	30		IEEBRM
Cc1ccc(S(=O)(=O)N/N=C/C(Br)=C(\Br)C(=O)[O-])cc1	ZINC000002025142	555727666	/nfs/dbraw/zinc/72/76/66/555727666.db2.gz	MWDQHNYDQHYRKE-AUWUINOXSA-N	-1	0	426.086	2.345	40	30		IEEBRM
CC(=O)Nc1ccc(C(C)N=Nc2nc3nonc3[n-]c2=NNc2ccc(C)cc2)cc1	ZINC000408721307	556148423	/nfs/dbraw/zinc/14/84/23/556148423.db2.gz	OJISXSJRRQNIBI-DHRITJCHSA-N	-1	0	431.460	2.399	40	30		IEEBRM
COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)c1OCC(=O)[O-]	ZINC000409358019	557085027	/nfs/dbraw/zinc/08/50/27/557085027.db2.gz	JRAYYSPRNAQOII-UHFFFAOYSA-N	-1	0	448.229	2.219	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	ZINC000100937873	557279483	/nfs/dbraw/zinc/27/94/83/557279483.db2.gz	WSTCUESNIBAYAD-RKWYAUMPSA-N	-1	0	436.433	2.172	40	30		IEEBRM
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1	ZINC000222996452	518944125	/nfs/dbraw/zinc/94/41/25/518944125.db2.gz	KJUUIIUPLWCVRX-UHFFFAOYSA-N	-1	0	443.481	2.065	40	30		IEEBRM
O=C([O-])c1cccc(NC(=O)[C@@H]2C[C@H](S)CN2COC(=O)c2ccc([N+](=O)[O-])cc2)c1	ZINC000022008096	526392134	/nfs/dbraw/zinc/39/21/34/526392134.db2.gz	BQUUBANWAMKLPZ-IRXDYDNUSA-N	-1	0	445.453	2.419	40	30		IEEBRM
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1cccnc1	ZINC000408538148	555776447	/nfs/dbraw/zinc/77/64/47/555776447.db2.gz	YVPRPCBVSYCKBY-ZDUSSCGKSA-N	-1	0	434.193	2.288	40	30		IEEBRM
C=CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1OCC	ZINC000408591201	555951133	/nfs/dbraw/zinc/95/11/33/555951133.db2.gz	IZMVFEUUZXREKJ-KPKJPENVSA-N	-1	0	425.235	2.390	40	30		IEEBRM
C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc(C(=O)OCC(=O)Nc3ccc(C)cc3)cc2)C1=O	ZINC000409211518	557006128	/nfs/dbraw/zinc/00/61/28/557006128.db2.gz	NQXMFDQTCXOTLO-CPNJWEJPSA-N	-1	0	447.447	2.438	40	30		IEEBRM
CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)[O-]	ZINC000409349110	557077146	/nfs/dbraw/zinc/07/71/46/557077146.db2.gz	RHQBTLKLOPBBON-LLVKDONJSA-N	-1	0	442.384	2.143	40	30		IEEBRM
COc1ccc(Cl)cc1N1/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101307280	557287501	/nfs/dbraw/zinc/28/75/01/557287501.db2.gz	WLCRMXXTEKUURS-MUDNFJIASA-N	-1	0	446.934	2.205	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	ZINC000101311884	557288907	/nfs/dbraw/zinc/28/89/07/557288907.db2.gz	RUBUSLNPLHEACF-JUIQWEOTSA-N	-1	0	437.326	2.460	40	30		IEEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	ZINC000101315141	557289778	/nfs/dbraw/zinc/28/97/78/557289778.db2.gz	PKSUJAFQXSTLIR-YMGJWICHSA-N	-1	0	434.898	2.335	40	30		IEEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	ZINC000101315793	557290034	/nfs/dbraw/zinc/29/00/34/557290034.db2.gz	ZPFSHESKWVZYMK-APPTVTTBSA-N	-1	0	437.326	2.460	40	30		IEEBRM
COc1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000101316262	557290282	/nfs/dbraw/zinc/29/02/82/557290282.db2.gz	UAAJFDRVYVETRU-GIZFXCGESA-N	-1	0	446.934	2.205	40	30		IEEBRM
COc1cc(/C=C2/S/C(=N\C(C)=O)NC2=O)cc(Br)c1OCC(=O)[O-]	ZINC000034138317	557811084	/nfs/dbraw/zinc/81/10/84/557811084.db2.gz	GMVGCXJGJYMQTA-VZUCSPMQSA-N	-1	0	429.248	2.028	40	30		IEEBRM
C/N=C1/S/C(=C\c2ccc(OCC(=O)[O-])c(I)c2)C(=O)N1C	ZINC000059105082	557814557	/nfs/dbraw/zinc/81/45/57/557814557.db2.gz	KLCVBCQOJNVNHS-HKVQIXTNSA-N	-1	0	432.239	2.287	40	30		IEEBRM
COc1ccc(C(=O)C2C(=CC(=O)[O-])C(=O)N(C[C@H]3CCCO3)[C@@H]2SC)cc1OC	ZINC000062716397	569288782	/nfs/dbraw/zinc/28/87/82/569288782.db2.gz	LANOMKXHHFGGHX-LRTDBIEQSA-N	-1	0	435.498	2.368	40	30		IEEBRM