smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)cc1	ZINC000408988038	556910622	/nfs/dbraw/zinc/91/06/22/556910622.db2.gz	GRSUQCAQBHWZPB-LDADJPATSA-N	-1	0	440.477	2.468	40	10		IECBRM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCc1cc(OC)ccc1OC	ZINC000408992251	556911867	/nfs/dbraw/zinc/91/18/67/556911867.db2.gz	SOAPRUIPNBECHG-UHFFFAOYSA-N	-1	0	426.425	2.431	40	10		IECBRM
O=C(COc1ccc(Br)cc1C=C1C(=O)[N-]C(=O)NC1=O)Nc1ccccc1	ZINC000409044030	556930052	/nfs/dbraw/zinc/93/00/52/556930052.db2.gz	ALYCSJBSVKTOLZ-UHFFFAOYSA-N	-1	0	444.241	2.216	40	10		IECBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC(N)=O	ZINC000409222381	557017442	/nfs/dbraw/zinc/01/74/42/557017442.db2.gz	CNYQYKBMRVFPSW-VGOFMYFVSA-N	-1	0	443.843	2.188	40	10		IECBRM
Cc1coc([N-]S(=O)(=O)c2ccc(/N=N/c3c(N)n(C)c(=O)n(C)c3=O)cc2)c1C	ZINC000104090732	557320017	/nfs/dbraw/zinc/32/00/17/557320017.db2.gz	UJEUKOLHGLHCGX-QZQOTICOSA-N	-1	0	432.462	2.092	40	10		IECBRM
CN(C(=O)CS(=O)(=O)[O-])c1ccc(Br)c2c1C(=O)c1ccccc1C2=O	ZINC000011691567	557379454	/nfs/dbraw/zinc/37/94/54/557379454.db2.gz	FOWSHBCQSDGFRO-UHFFFAOYSA-N	-1	0	438.255	2.075	40	10		IECBRM
CCOC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1OCC	ZINC000026496118	557472035	/nfs/dbraw/zinc/47/20/35/557472035.db2.gz	FGDAKZNJEPYJPS-LFIBNONCSA-N	-1	0	430.457	2.432	40	10		IECBRM
C[C@@H](OCc1ccc(N)cc1)C(=O)OCCOC(=O)[C@@H](C)c1c(N)cccc1C(=O)[O-]	ZINC000252011779	568637998	/nfs/dbraw/zinc/63/79/98/568637998.db2.gz	SOHHTTDWWLQHGP-UONOGXRCSA-N	-1	0	430.457	2.344	40	10		IECBRM
CCOC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1/C=C1/C(=O)[N-]N(c2ccccc2)C1=O	ZINC000033467167	569259301	/nfs/dbraw/zinc/25/93/01/569259301.db2.gz	ZISHUBRTTNAQCQ-IGWPVBGESA-N	-1	0	425.397	2.387	40	10		IECBRM
Cn1c2ccc(NC=C3C(=O)[N-]C(=O)N(c4cccc(Cl)c4)C3=O)cc2n(C)c1=O	ZINC000408533779	555747895	/nfs/dbraw/zinc/74/78/95/555747895.db2.gz	PCOPPUJGIBUBLI-UVTDQMKNSA-N	-1	0	425.832	2.109	40	10		IECBRM
O=C1[N-]C(=O)N(C2CCCC2)C(=O)/C1=C/c1ccc(O)c(I)c1	ZINC000408691990	556094174	/nfs/dbraw/zinc/09/41/74/556094174.db2.gz	APCSQMFIOAMPSJ-YRNVUSSQSA-N	-1	0	426.210	2.401	40	10		IECBRM
CCOc1cc(Br)c(Br)c(C=C2C(=O)[N-]C(=O)NC2=O)c1O	ZINC000016688138	556626081	/nfs/dbraw/zinc/62/60/81/556626081.db2.gz	BRCQZMGJPRZVOU-UHFFFAOYSA-N	-1	0	434.040	2.065	40	10		IECBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OC	ZINC000408940857	556896627	/nfs/dbraw/zinc/89/66/27/556896627.db2.gz	VJCWAWHFNUQGFN-RIYZIHGNSA-N	-1	0	427.369	2.287	40	10		IECBRM
COc1ccc(N2C(=O)/C(=C/c3cc4c(cc3OC)OCO4)C(=O)[N-]C2=S)c(OC)c1	ZINC000409098397	556954057	/nfs/dbraw/zinc/95/40/57/556954057.db2.gz	PUWZPAYVJYZBCV-AWNIVKPZSA-N	-1	0	442.449	2.272	40	10		IECBRM
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1	ZINC000409224431	557018030	/nfs/dbraw/zinc/01/80/30/557018030.db2.gz	LJQBWTFEFFHGQO-UHFFFAOYSA-N	-1	0	443.843	2.424	40	10		IECBRM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1	ZINC000409256256	557034990	/nfs/dbraw/zinc/03/49/90/557034990.db2.gz	KMRHPHMCWNMMLL-UHFFFAOYSA-N	-1	0	437.452	2.469	40	10		IECBRM
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1	ZINC000409251612	557037006	/nfs/dbraw/zinc/03/70/06/557037006.db2.gz	AQSQNBXPZYSUCG-UHFFFAOYSA-N	-1	0	443.843	2.424	40	10		IECBRM
O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=CNc1ccc(I)cc1	ZINC000109636252	569253491	/nfs/dbraw/zinc/25/34/91/569253491.db2.gz	KVDWTPJGUSZLPN-JYRVWZFOSA-N	-1	0	437.193	2.459	40	10		IECBRM
O=C([O-])CN1c2ccccc2/C(=C2/SC(N3CCN(c4ccccc4)CC3)=NC2=O)C1=O	ZINC000008821919	132295245	/nfs/dbraw/zinc/29/52/45/132295245.db2.gz	AAWPWKKUFQLVRC-VXPUYCOJSA-N	-1	0	448.504	2.281	40	10		IECBRM
Cc1ccc(C)c(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)N(C)C)cc3)C2=O)c1	ZINC000408534069	555749396	/nfs/dbraw/zinc/74/93/96/555749396.db2.gz	URYMRUQIQPGEMI-SFQUDFHCSA-N	-1	0	442.497	2.133	40	10		IECBRM
CCn1c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4OC)C3=O)cc2n(CC)c1=O	ZINC000408534176	555750248	/nfs/dbraw/zinc/75/02/48/555750248.db2.gz	VDCOTUYECNXLHR-FYWRMAATSA-N	-1	0	449.467	2.430	40	10		IECBRM
CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@@H](C)C(=O)[O-])C2=O)cc1OC	ZINC000008870148	556228979	/nfs/dbraw/zinc/22/89/79/556228979.db2.gz	BMALATDMVISJAB-KBVGCWLLSA-N	-1	0	438.527	2.275	40	10		IECBRM
COc1cc(OC)c([N+](=O)[O-])cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc3c(c2)OCO3)C1=O	ZINC000408948786	556898724	/nfs/dbraw/zinc/89/87/24/556898724.db2.gz	GSBSWHWKUHGCOL-LFYBBSHMSA-N	-1	0	441.352	2.007	40	10		IECBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)ccc3OCC(N)=O)C2=O)cc1C	ZINC000409227794	557014737	/nfs/dbraw/zinc/01/47/37/557014737.db2.gz	WXPDJYDREBCMNF-CXUHLZMHSA-N	-1	0	427.844	2.487	40	10		IECBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(Cl)c1OCC(N)=O	ZINC000409228021	557014997	/nfs/dbraw/zinc/01/49/97/557014997.db2.gz	ZHVKRKZEIJOZTC-AWNIVKPZSA-N	-1	0	447.806	2.018	40	10		IECBRM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCC(=O)Nc1cccc(C)c1C	ZINC000409265923	557039129	/nfs/dbraw/zinc/03/91/29/557039129.db2.gz	VBHVOKXOVMGPKR-UHFFFAOYSA-N	-1	0	437.452	2.469	40	10		IECBRM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCC(=O)Nc1cc(C)ccc1C	ZINC000409263646	557041034	/nfs/dbraw/zinc/04/10/34/557041034.db2.gz	LWGOVTFJIQXQPS-UHFFFAOYSA-N	-1	0	437.452	2.469	40	10		IECBRM
COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccncc3)C2=O)cc1I	ZINC000409390416	557095282	/nfs/dbraw/zinc/09/52/82/557095282.db2.gz	FGWMJWRQVIUPRN-XYOKQWHBSA-N	-1	0	449.204	2.361	40	10		IECBRM
CCOC(=O)CN1C(=O)/C(=C/N2N=C(c3ccc(C)cc3)C[C@@H]2C(=O)[O-])SC1=S	ZINC000256055277	568663283	/nfs/dbraw/zinc/66/32/83/568663283.db2.gz	AJWJMXJAIFFCRD-WJQTUHTMSA-N	-1	0	433.511	2.123	40	10		IECBRM
CCOC(=O)CN1C(=O)/C(=C/N2N=C(c3ccc(C)cc3)C[C@H]2C(=O)[O-])SC1=S	ZINC000256055276	568663320	/nfs/dbraw/zinc/66/33/20/568663320.db2.gz	AJWJMXJAIFFCRD-BUYRESAOSA-N	-1	0	433.511	2.123	40	10		IECBRM
COC(=O)[C@H](C)Oc1c(OC)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1OC	ZINC000033390113	569259192	/nfs/dbraw/zinc/25/91/92/569259192.db2.gz	XQKODWVSKUJYJV-ATTDUZETSA-N	-1	0	426.425	2.106	40	10		IECBRM
O=C(COc1ccc(Cl)cc1/C=C1/C(=O)[N-]N(c2ccccc2)C1=O)N1CCOCC1	ZINC000033452485	569259253	/nfs/dbraw/zinc/25/92/53/569259253.db2.gz	WDRLPPYRACANTP-AQTBWJFISA-N	-1	0	441.871	2.039	40	10		IECBRM
CSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc([N+](=O)[O-])ccc1[O-]	ZINC000261363642	569315770	/nfs/dbraw/zinc/31/57/70/569315770.db2.gz	UZQTVUWDOIHZQZ-GOSISDBHSA-O	-1	0	426.434	2.386	40	10		IECBRM
CN(C)S(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1	ZINC000009010257	132300664	/nfs/dbraw/zinc/30/06/64/132300664.db2.gz	DDIOWNIQZADACR-WJDWOHSUSA-N	-1	0	448.888	2.169	40	10		IECBRM
O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1ccc(N2CCOCC2)c(F)c1	ZINC000009260255	132311596	/nfs/dbraw/zinc/31/15/96/132311596.db2.gz	IQDGZGADCBUOCU-DHDCSXOGSA-N	-1	0	439.399	2.057	40	10		IECBRM
O=c1[nH]c2cc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4Cl)C3=O)c([N+](=O)[O-])cc2[nH]1	ZINC000408530767	555726302	/nfs/dbraw/zinc/72/63/02/555726302.db2.gz	JODQPJYRVLPFTH-BQYQJAHWSA-N	-1	0	442.775	2.409	40	10		IECBRM
CCOC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1	ZINC000408956605	556900180	/nfs/dbraw/zinc/90/01/80/556900180.db2.gz	XUZHSSVYJVHGMQ-CXUHLZMHSA-N	-1	0	438.392	2.024	40	10		IECBRM
COc1cc(OC)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(OC)c1	ZINC000408956022	556900332	/nfs/dbraw/zinc/90/03/32/556900332.db2.gz	VRIDDNBTUNBXFI-NTEUORMPSA-N	-1	0	426.381	2.108	40	10		IECBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC(N)=O	ZINC000408963193	556901783	/nfs/dbraw/zinc/90/17/83/556901783.db2.gz	XTSHJQHTHLBKCV-LICLKQGHSA-N	-1	0	437.452	2.233	40	10		IECBRM
CCOc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(Br)c1OCC(=O)[O-]	ZINC000409093000	556949277	/nfs/dbraw/zinc/94/92/77/556949277.db2.gz	YKSHGPDQHNVDAR-WUXMJOGZSA-N	-1	0	443.275	2.418	40	10		IECBRM
CCOc1cc2c(cc1/C=C1/C(=O)[N-]C(=O)N(c3ccc(OC)cc3OC)C1=O)OCO2	ZINC000409102163	556956257	/nfs/dbraw/zinc/95/62/57/556956257.db2.gz	CVOJXVBHAOBIPN-AUWJEWJLSA-N	-1	0	440.408	2.498	40	10		IECBRM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(N)=O)c(Cl)c3)C2=O)cc1	ZINC000409225136	557013757	/nfs/dbraw/zinc/01/37/57/557013757.db2.gz	OULXCGMADRJYMI-OQLLNIDSSA-N	-1	0	443.843	2.269	40	10		IECBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(N)=O)c(Cl)c3)C2=O)cc1C	ZINC000409227909	557014667	/nfs/dbraw/zinc/01/46/67/557014667.db2.gz	XFHJWSOELWTZLW-OVCLIPMQSA-N	-1	0	427.844	2.487	40	10		IECBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC(N)=O	ZINC000409224081	557017940	/nfs/dbraw/zinc/01/79/40/557017940.db2.gz	KFGLMVCIZOTBDF-LICLKQGHSA-N	-1	0	437.452	2.233	40	10		IECBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)ccc1OCC(N)=O	ZINC000409224387	557018016	/nfs/dbraw/zinc/01/80/16/557018016.db2.gz	JTRYXALNPVUPMH-VGOFMYFVSA-N	-1	0	443.843	2.188	40	10		IECBRM
O=C1[N-]C(=O)N(c2cccnc2)C(=O)/C1=C/c1ccc(O)c(I)c1	ZINC000409241172	557031606	/nfs/dbraw/zinc/03/16/06/557031606.db2.gz	RVAWFLJSEPXYKK-IZZDOVSWSA-N	-1	0	435.177	2.058	40	10		IECBRM
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1C	ZINC000409267570	557039669	/nfs/dbraw/zinc/03/96/69/557039669.db2.gz	OAYDKCPFWCHHHE-UHFFFAOYSA-N	-1	0	443.843	2.424	40	10		IECBRM
O=C1[N-]C(=O)C(=Cc2ccc(Sc3nnnn3-c3ccccc3)c([N+](=O)[O-])c2)C(=O)N1	ZINC000033738216	557809457	/nfs/dbraw/zinc/80/94/57/557809457.db2.gz	SIQGJAGPCFKDTD-UHFFFAOYSA-N	-1	0	437.397	2.311	40	10		IECBRM
CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)C1=CC1=C(C)[NH2+]N(c2cccc(C(=O)[O-])c2)[C@H]1O	ZINC000072336281	568783411	/nfs/dbraw/zinc/78/34/11/568783411.db2.gz	KJOHCUUKUGNRED-FJZBCQJGSA-N	-1	0	448.435	2.349	40	10		IECBRM
O=C([O-])CCCCN1C(=O)/C(=C/N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)SC1=S	ZINC000008764905	568927115	/nfs/dbraw/zinc/92/71/15/568927115.db2.gz	DFGQAXWJOJKGKL-ANPXMQTQSA-N	-1	0	433.555	2.224	40	10		IECBRM
C[C@@H](C(=O)OCCOC(=O)[C@H](C)OCc1ccc(N)cc1)c1c(N)cccc1C(=O)[O-]	ZINC000252011778	524304774	/nfs/dbraw/zinc/30/47/74/524304774.db2.gz	SOHHTTDWWLQHGP-KGLIPLIRSA-N	-1	0	430.457	2.344	40	10		IECBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(C(=O)N4CCOCC4)cc3)C2=O)cc1C	ZINC000408533316	555746307	/nfs/dbraw/zinc/74/63/07/555746307.db2.gz	OKTMIVLSMYPRII-XSFVSMFZSA-N	-1	0	448.479	2.355	40	10		IECBRM
O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000408903038	556885574	/nfs/dbraw/zinc/88/55/74/556885574.db2.gz	OFMNQTAQLNULKT-LFIBNONCSA-N	-1	0	440.387	2.237	40	10		IECBRM
COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000408912793	556886654	/nfs/dbraw/zinc/88/66/54/556886654.db2.gz	SAIPPQZLFKRNAR-OQLLNIDSSA-N	-1	0	426.450	2.229	40	10		IECBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCC(N)=O	ZINC000409220439	557016167	/nfs/dbraw/zinc/01/61/67/557016167.db2.gz	ZNSPQXKOGOGPAI-RIYZIHGNSA-N	-1	0	443.843	2.269	40	10		IECBRM
COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(F)c2)C1=O	ZINC000409230390	557022350	/nfs/dbraw/zinc/02/23/50/557022350.db2.gz	CSDCDKMUCULHDJ-WOJGMQOQSA-N	-1	0	425.416	2.337	40	10		IECBRM
COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccnc3)C2=O)cc1I	ZINC000409246518	557028153	/nfs/dbraw/zinc/02/81/53/557028153.db2.gz	CEZHUUSBQCXINS-KPKJPENVSA-N	-1	0	449.204	2.361	40	10		IECBRM
COc1ccc(NC(=O)COc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2Cl)cc1	ZINC000409370115	557089289	/nfs/dbraw/zinc/08/92/89/557089289.db2.gz	LJEBYEVVKRIQRP-UHFFFAOYSA-N	-1	0	429.816	2.116	40	10		IECBRM
O=C1[N-]C(=O)N(c2ccncc2)C(=O)/C1=C/c1ccc(O)c(I)c1	ZINC000409391822	557096441	/nfs/dbraw/zinc/09/64/41/557096441.db2.gz	JXDOTODDPYBQFO-YRNVUSSQSA-N	-1	0	435.177	2.058	40	10		IECBRM
O=C1N[C@@H](c2cc([N+](=O)[O-])ccc2[O-])C(=C(O)c2ccccc2)[C@](O)(C(F)(F)F)N1	ZINC000170620752	557217280	/nfs/dbraw/zinc/21/72/80/557217280.db2.gz	KINCSDVYYXRSBG-KEYYUXOJSA-N	-1	0	425.319	2.404	40	10		IECBRM
O=C1[N-]C(=O)C(=Cc2cc([N+](=O)[O-])c(N3CCCCC3)cc2N2CCCCC2)C(=O)N1	ZINC000059419054	557823389	/nfs/dbraw/zinc/82/33/89/557823389.db2.gz	PJCHHMMQUNWESY-UHFFFAOYSA-N	-1	0	427.461	2.325	40	10		IECBRM
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1	ZINC000108922697	569253162	/nfs/dbraw/zinc/25/31/62/569253162.db2.gz	RJYFFFUKCBHNTI-UHFFFAOYSA-N	-1	0	447.806	2.255	40	10		IECBRM
CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=N)S1	ZINC000041077713	525100294	/nfs/dbraw/zinc/10/02/94/525100294.db2.gz	WGBQLYKXLJISIJ-GHZHVEGCSA-N	-1	0	444.450	2.266	40	10		IECBRM
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1	ZINC000409225715	557013739	/nfs/dbraw/zinc/01/37/39/557013739.db2.gz	OFBGLIMEOCDGDP-UHFFFAOYSA-N	-1	0	429.816	2.116	40	10		IECBRM
CC(=C\c1ccccc1)/C=C1\SC(=S)N([C@@H]2CC(=O)N(CCC(=O)[O-])C2=O)C1=O	ZINC000100912631	557278422	/nfs/dbraw/zinc/27/84/22/557278422.db2.gz	HCBTZFLBIILROM-NQUQJBFHSA-N	-1	0	430.507	2.436	40	10		IECBRM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000059498616	557826516	/nfs/dbraw/zinc/82/65/16/557826516.db2.gz	WQTVTCKERYYAFP-UHFFFAOYSA-N	-1	0	442.340	2.443	40	10		IECBRM
COC(=O)COc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)cc1[N+](=O)[O-]	ZINC000108120024	569260763	/nfs/dbraw/zinc/26/07/63/569260763.db2.gz	OJZLDNLDQZEJMD-ZSOIEALJSA-N	-1	0	431.788	2.261	40	10		IECBRM
Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=CNC[C@@H](O)c3ccc([N+](=O)[O-])cc3)C2=O)c(C)c1	ZINC000408534463	555751418	/nfs/dbraw/zinc/75/14/18/555751418.db2.gz	QXIBUVGMXIWBBU-WAFWZSCLSA-N	-1	0	438.440	2.310	40	10		IECBRM
NS(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4cccc(F)c4)C3=O)o2)cc1	ZINC000032099650	556528764	/nfs/dbraw/zinc/52/87/64/556528764.db2.gz	AUPWAITXUHQWTP-BOPFTXTBSA-N	-1	0	427.413	2.195	40	10		IECBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)ccc1OCC(=O)OC	ZINC000408912493	556886373	/nfs/dbraw/zinc/88/63/73/556886373.db2.gz	HEXMTIGCZMRYTO-CXUHLZMHSA-N	-1	0	442.399	2.443	40	10		IECBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)ccc1OCC(N)=O	ZINC000409226847	557014339	/nfs/dbraw/zinc/01/43/39/557014339.db2.gz	XIKCTRHSCAFWAB-MDWZMJQESA-N	-1	0	443.843	2.188	40	10		IECBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(N4CCOCC4)cc3OC)C2=O)cc1	ZINC000409221379	557016763	/nfs/dbraw/zinc/01/67/63/557016763.db2.gz	PMOPJYAWLLMVTE-CPNJWEJPSA-N	-1	0	437.452	2.207	40	10		IECBRM
Cc1coc([N-]S(=O)(=O)c2ccc(/N=N\c3c(N)n(C)c(=O)n(C)c3=O)cc2)c1C	ZINC000104090727	557320102	/nfs/dbraw/zinc/32/01/02/557320102.db2.gz	UJEUKOLHGLHCGX-MRCUWXFGSA-N	-1	0	432.462	2.092	40	10		IECBRM
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(N)=O)c4ccccc34)C(=O)[N-]C2=S)cc1	ZINC000107769248	569251258	/nfs/dbraw/zinc/25/12/58/569251258.db2.gz	LKXRVOBAKDOSCR-WOJGMQOQSA-N	-1	0	448.504	2.357	40	10		IECBRM
Cc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(C(N)=O)cc1	ZINC000108197862	569252599	/nfs/dbraw/zinc/25/25/99/569252599.db2.gz	ZQCAEAKNBWGWKE-YBFXNURJSA-N	-1	0	432.436	2.448	40	10		IECBRM
CCOC(=O)[C@H](C)Oc1c(OC)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1OC	ZINC000033633348	569259479	/nfs/dbraw/zinc/25/94/79/569259479.db2.gz	SZTMAEBSIXXROH-FMNVXAMXSA-N	-1	0	440.452	2.496	40	10		IECBRM
CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(=O)OC	ZINC000033667864	569259647	/nfs/dbraw/zinc/25/96/47/569259647.db2.gz	FSUVQFAEXVSKOS-DHDCSXOGSA-N	-1	0	441.396	2.007	40	10		IECBRM
CC(C)OC(=O)COc1ccc([N+](=O)[O-])cc1/C=C1/C(=O)[N-]N(c2ccccc2)C1=O	ZINC000033675945	569259681	/nfs/dbraw/zinc/25/96/81/569259681.db2.gz	UQIFQSQYRWAMGN-BOPFTXTBSA-N	-1	0	425.397	2.387	40	10		IECBRM
C[C@@H](OCc1ccc(N)cc1)C(=O)OCCOC(=O)[C@H](C)c1c(N)cccc1C(=O)[O-]	ZINC000252011780	525911017	/nfs/dbraw/zinc/91/10/17/525911017.db2.gz	SOHHTTDWWLQHGP-ZIAGYGMSSA-N	-1	0	430.457	2.344	40	10		IECBRM
CCn1c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)cc2n(CC)c1=O	ZINC000408528179	555725156	/nfs/dbraw/zinc/72/51/56/555725156.db2.gz	FKPMTXRBIPPVJB-LGMDPLHJSA-N	-1	0	449.467	2.430	40	10		IECBRM
CC[C@H](NC(=O)CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)SC1=S)C(=O)[O-]	ZINC000008870122	556229002	/nfs/dbraw/zinc/22/90/02/556229002.db2.gz	NQGSZCVCNOTDQV-XBUHWIKASA-N	-1	0	438.527	2.275	40	10		IECBRM
COc1cc(/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)ccc1OCC(N)=O	ZINC000013547901	556514584	/nfs/dbraw/zinc/51/45/84/556514584.db2.gz	NSCRBKDMLMHQGF-GDNBJRDFSA-N	-1	0	438.527	2.406	40	10		IECBRM
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OC(=O)c1ccccc1	ZINC000408897308	556883128	/nfs/dbraw/zinc/88/31/28/556883128.db2.gz	RIPFTWWFVKDVDJ-UHFFFAOYSA-N	-1	0	445.225	2.426	40	10		IECBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OC)c1OC	ZINC000408953897	556898806	/nfs/dbraw/zinc/89/88/06/556898806.db2.gz	QJUAFFGDUQGIRM-AWNIVKPZSA-N	-1	0	426.381	2.108	40	10		IECBRM
COC(=O)COc1ccc(Br)cc1/C=C1\SC(=S)N(CC(=O)[O-])C1=O	ZINC000409331267	557065243	/nfs/dbraw/zinc/06/52/43/557065243.db2.gz	NHZCUFJUQVLBQN-WZUFQYTHSA-N	-1	0	446.300	2.287	40	10		IECBRM
CCOC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1/C=C1/C(=O)[N-]N(c2ccccc2)C1=O	ZINC000033467164	569259247	/nfs/dbraw/zinc/25/92/47/569259247.db2.gz	ZISHUBRTTNAQCQ-KAECEXQPSA-N	-1	0	425.397	2.387	40	10		IECBRM
CCOC(=O)COc1c(OC)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1[N+](=O)[O-]	ZINC000107771174	569260569	/nfs/dbraw/zinc/26/05/69/569260569.db2.gz	UYGYBBWLOABUAD-DHDCSXOGSA-N	-1	0	441.396	2.007	40	10		IECBRM
O=c1[nH]c2cc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)c(N3CCCC3)cc2[nH]1	ZINC000408535373	555762833	/nfs/dbraw/zinc/76/28/33/555762833.db2.gz	SLVGLLPEYBJIPF-WYMLVPIESA-N	-1	0	432.440	2.448	40	10		IECBRM
COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCC(=O)OC(C)C	ZINC000408600613	555968682	/nfs/dbraw/zinc/96/86/82/555968682.db2.gz	DXKKOUHRKUTGGK-VGOFMYFVSA-N	-1	0	425.484	2.311	40	10		IECBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc([N+](=O)[O-])c(OC)cc3OC)C2=O)cc1	ZINC000408741919	556215265	/nfs/dbraw/zinc/21/52/65/556215265.db2.gz	SOQKUXKXKQBWAJ-ZSOIEALJSA-N	-1	0	427.369	2.287	40	10		IECBRM
CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](C)C(=O)[O-])C2=O)cc1OC	ZINC000008870149	556228946	/nfs/dbraw/zinc/22/89/46/556228946.db2.gz	BMALATDMVISJAB-HGLKBHAMSA-N	-1	0	438.527	2.275	40	10		IECBRM
COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000408913183	556889135	/nfs/dbraw/zinc/88/91/35/556889135.db2.gz	TXHAMJAVKOKFJT-OQLLNIDSSA-N	-1	0	426.450	2.229	40	10		IECBRM
O=C1N[C@@H](c2cc([N+](=O)[O-])ccc2[O-])C(=C(O)c2ccccc2)[C@@](O)(C(F)(F)F)N1	ZINC000019863654	556934251	/nfs/dbraw/zinc/93/42/51/556934251.db2.gz	KINCSDVYYXRSBG-GRDNDAEWSA-N	-1	0	425.319	2.404	40	10		IECBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc4c(cc3OC)OCO4)C2=O)c(OC)c1	ZINC000409094343	556950075	/nfs/dbraw/zinc/95/00/75/556950075.db2.gz	DMNVMHANEYDLBQ-MLPAPPSSSA-N	-1	0	426.381	2.108	40	10		IECBRM
COC(=O)CN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)[O-])SC1=S	ZINC000409208703	556997800	/nfs/dbraw/zinc/99/78/00/556997800.db2.gz	CHFQSUFSEUEWLU-WZUFQYTHSA-N	-1	0	446.300	2.287	40	10		IECBRM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCC(=O)Nc1ccc(C)cc1C	ZINC000409256202	557035072	/nfs/dbraw/zinc/03/50/72/557035072.db2.gz	KFQFCFQLZNRIJP-UHFFFAOYSA-N	-1	0	437.452	2.469	40	10		IECBRM
COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc(Cl)c1OCC(N)=O	ZINC000409262674	557040881	/nfs/dbraw/zinc/04/08/81/557040881.db2.gz	GKPYXRRFZVGUDB-QPEQYQDCSA-N	-1	0	445.884	2.044	40	10		IECBRM
COc1ccccc1NC(=O)COc1ccc(Cl)cc1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000409375449	557087104	/nfs/dbraw/zinc/08/71/04/557087104.db2.gz	KVXPIZYXTOMYFA-UHFFFAOYSA-N	-1	0	429.816	2.116	40	10		IECBRM
O=C([O-])COc1ccccc1/C=C1\SC(=S)N(NC(=O)c2ccccc2O)C1=O	ZINC000016930004	563021124	/nfs/dbraw/zinc/02/11/24/563021124.db2.gz	DXLCXHQXAACTLK-DHDCSXOGSA-N	-1	0	430.463	2.402	40	10		IECBRM
O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=CNc1ccccc1I	ZINC000108252898	569252955	/nfs/dbraw/zinc/25/29/55/569252955.db2.gz	PQXGKBSIWHEJJK-FLIBITNWSA-N	-1	0	437.193	2.459	40	10		IECBRM
CCOC(=O)[C@@H](C)Oc1c(OC)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1OC	ZINC000033633344	569259518	/nfs/dbraw/zinc/25/95/18/569259518.db2.gz	SZTMAEBSIXXROH-RQNDZEIBSA-N	-1	0	440.452	2.496	40	10		IECBRM
Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=CNC[C@H](O)c3ccc([N+](=O)[O-])cc3)C2=O)c(C)c1	ZINC000408534458	555751510	/nfs/dbraw/zinc/75/15/10/555751510.db2.gz	QXIBUVGMXIWBBU-LTXFRBGYSA-N	-1	0	438.440	2.310	40	10		IECBRM
CC(=C\c1ccccc1)/C=C1\SC(=S)N([C@H]2CC(=O)N(CCC(=O)[O-])C2=O)C1=O	ZINC000016805944	556643664	/nfs/dbraw/zinc/64/36/64/556643664.db2.gz	HCBTZFLBIILROM-LEPCBWBYSA-N	-1	0	430.507	2.436	40	10		IECBRM
O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1	ZINC000408902028	556883051	/nfs/dbraw/zinc/88/30/51/556883051.db2.gz	DTRQKMXVEBLNHQ-ATVHPVEESA-N	-1	0	440.387	2.237	40	10		IECBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(N4CCOCC4)cc3)C2=O)c(OC)c1	ZINC000409096783	556953180	/nfs/dbraw/zinc/95/31/80/556953180.db2.gz	GPEVLSNSFFSFRC-QGOAFFKASA-N	-1	0	437.452	2.207	40	10		IECBRM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(N)=O)c4ccccc34)C2=O)cc1	ZINC000107952399	569251802	/nfs/dbraw/zinc/25/18/02/569251802.db2.gz	MIMMSWCMXJEEHJ-WOJGMQOQSA-N	-1	0	432.436	2.192	40	10		IECBRM
O=C([O-])CCCN1C(=O)/C(=C/c2cc3cc4c(cc3[nH]c2=O)OCCO4)SC1=S	ZINC000051330783	193925477	/nfs/dbraw/zinc/92/54/77/193925477.db2.gz	VDNPJFMAMKZCAS-NVNXTCNLSA-N	-1	0	432.479	2.365	40	10		IECBRM
CN1C(=O)[N-]C(=O)C(=CNc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)C1=O	ZINC000408526929	555716284	/nfs/dbraw/zinc/71/62/84/555716284.db2.gz	CRSOPPUUWYVFFF-XNTDXEJSSA-N	-1	0	434.861	2.145	40	10		IECBRM
COc1cc([N+](=O)[O-])ccc1NNC=C1C(=O)[N-]C(=O)N(c2ccc(C)c(C)c2)C1=O	ZINC000408529311	555722982	/nfs/dbraw/zinc/72/29/82/555722982.db2.gz	JCSANYANYYBGHO-XNTDXEJSSA-N	-1	0	425.401	2.304	40	10		IECBRM
CC(=O)NC1=NC(=O)/C(=C/c2cccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)S1	ZINC000408751911	556235431	/nfs/dbraw/zinc/23/54/31/556235431.db2.gz	DRJUYFRHGIVXTL-SXGWCWSVSA-N	-1	0	447.450	2.469	40	10		IECBRM
COc1ccc(N2C(=O)/C(=C\c3ccc(OC(C)=O)c(OC)c3)C(=O)[N-]C2=S)cc1	ZINC000408752473	556236183	/nfs/dbraw/zinc/23/61/83/556236183.db2.gz	AVZSILKRBRNXGR-YBEGLDIGSA-N	-1	0	426.450	2.460	40	10		IECBRM
CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)ccc1OCC(=O)OC	ZINC000009259633	556268018	/nfs/dbraw/zinc/26/80/18/556268018.db2.gz	ZZLQBUJJHOGVLX-WJDWOHSUSA-N	-1	0	430.457	2.432	40	10		IECBRM
COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(OC)c1OC	ZINC000002305044	556799732	/nfs/dbraw/zinc/79/97/32/556799732.db2.gz	DRSHVVOKSYVRQD-MDWZMJQESA-N	-1	0	426.381	2.108	40	10		IECBRM
CCCOc1c(I)cc(C=C2C(=O)[N-]C(=O)NC2=O)cc1OCC	ZINC000408809707	556862094	/nfs/dbraw/zinc/86/20/94/556862094.db2.gz	IIFGJXLHNYNXRT-UHFFFAOYSA-N	-1	0	444.225	2.228	40	10		IECBRM
CCOc1cccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)o3)C(=O)[N-]C2=S)c1	ZINC000409009978	556917794	/nfs/dbraw/zinc/91/77/94/556917794.db2.gz	IYKUBDSVGNOVCC-GHRIWEEISA-N	-1	0	427.482	2.346	40	10		IECBRM
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1	ZINC000409050114	556932543	/nfs/dbraw/zinc/93/25/43/556932543.db2.gz	YYEXPRAXWVTSFB-UHFFFAOYSA-N	-1	0	429.816	2.116	40	10		IECBRM
O=C1N[C@@H](c2cc([N+](=O)[O-])ccc2[O-])C(=C(O)c2ccccc2)[C@](O)(C(F)(F)F)N1	ZINC000019863646	556934120	/nfs/dbraw/zinc/93/41/20/556934120.db2.gz	KINCSDVYYXRSBG-ZQIUZPCESA-N	-1	0	425.319	2.404	40	10		IECBRM
COCCNC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)C1=O	ZINC000409212933	557007650	/nfs/dbraw/zinc/00/76/50/557007650.db2.gz	SIXPLYDEWOWKEP-YBEGLDIGSA-N	-1	0	430.438	2.444	40	10		IECBRM
COc1cc(C=C2C(=O)NN=C2c2c([O-])c3ccccc3n(C)c2=O)cc(OC)c1OC	ZINC000100319695	557257370	/nfs/dbraw/zinc/25/73/70/557257370.db2.gz	OKIBNQFOCLMGDV-ZROIWOOFSA-N	-1	0	435.436	2.187	40	10		IECBRM
COc1cccc(/C=C2/C(=O)[N-]N(c3ccc(I)cc3)C2=O)c1O	ZINC000013576548	557348747	/nfs/dbraw/zinc/34/87/47/557348747.db2.gz	WXMXYEWFASGUQI-LCYFTJDESA-N	-1	0	436.205	2.467	40	10		IECBRM
CN1C(=O)C(=Cc2cc(Cl)c(OCC(=O)[O-])c(Br)c2)C(=O)N(C)C1=S	ZINC000059139412	557816724	/nfs/dbraw/zinc/81/67/24/557816724.db2.gz	SKXNMRXROZIKPK-UHFFFAOYSA-N	-1	0	447.694	2.165	40	10		IECBRM
CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)C1=CC1=C(C)[NH2+]N(c2cccc(C(=O)[O-])c2)[C@@H]1O	ZINC000072336282	568783334	/nfs/dbraw/zinc/78/33/34/568783334.db2.gz	KJOHCUUKUGNRED-DEWISIQVSA-N	-1	0	448.435	2.349	40	10		IECBRM
O=C(COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1)Nc1ccc(Br)cc1	ZINC000199276644	569261057	/nfs/dbraw/zinc/26/10/57/569261057.db2.gz	MZRLMSFMECPKJA-UHFFFAOYSA-N	-1	0	444.241	2.216	40	10		IECBRM
Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=CNc3ccc4c(c3)n(C)c(=O)n4C)C2=O)c(C)c1	ZINC000408526603	555715762	/nfs/dbraw/zinc/71/57/62/555715762.db2.gz	BRNILTKAXDIJLJ-LFIBNONCSA-N	-1	0	433.468	2.381	40	10		IECBRM
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1=O	ZINC000408532196	555740500	/nfs/dbraw/zinc/74/05/00/555740500.db2.gz	MCDNQTYSGCKOJB-UKTHLTGXSA-N	-1	0	427.329	2.090	40	10		IECBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C2=O)cc1	ZINC000408533043	555745920	/nfs/dbraw/zinc/74/59/20/555745920.db2.gz	NXNYVOYVWUQYFI-DHDCSXOGSA-N	-1	0	427.329	2.090	40	10		IECBRM
CCOC(=O)COc1ccc(/C=C2/C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1OCC	ZINC000009260083	556267983	/nfs/dbraw/zinc/26/79/83/556267983.db2.gz	FGDAKZNJEPYJPS-WJDWOHSUSA-N	-1	0	430.457	2.432	40	10		IECBRM
O=C1N[C@@H](c2cc([N+](=O)[O-])ccc2[O-])C(=C(O)c2ccccc2)[C@@](O)(C(F)(F)F)N1	ZINC000036083122	556592630	/nfs/dbraw/zinc/59/26/30/556592630.db2.gz	KINCSDVYYXRSBG-JKIFEVAISA-N	-1	0	425.319	2.404	40	10		IECBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc([N+](=O)[O-])ccc3N3CCOCC3)C2=O)cc1	ZINC000408897891	556883298	/nfs/dbraw/zinc/88/32/98/556883298.db2.gz	JLQDBKRXVRZRLP-AQTBWJFISA-N	-1	0	436.424	2.406	40	10		IECBRM
CN1CCN(c2ccc(/C=C3/SC(=S)N(CCC(=O)[O-])C3=O)cc2[N+](=O)[O-])CC1	ZINC000409102181	556956341	/nfs/dbraw/zinc/95/63/41/556956341.db2.gz	DAMIHXJNVBSISP-RVDMUPIBSA-N	-1	0	436.515	2.023	40	10		IECBRM
O=C(Cn1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc21)NC1CC1	ZINC000409149390	556974385	/nfs/dbraw/zinc/97/43/85/556974385.db2.gz	DXHHQCUWFMZPTD-VCHYOVAHSA-N	-1	0	432.436	2.175	40	10		IECBRM
Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccncc3)C2=O)c(C)n1-c1ccc(C(N)=O)cc1	ZINC000409390058	557101412	/nfs/dbraw/zinc/10/14/12/557101412.db2.gz	DLIDCWFDDYAVMB-XDHOZWIPSA-N	-1	0	429.436	2.254	40	10		IECBRM
CCOC(=O)COc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1OCC	ZINC000113837825	557307876	/nfs/dbraw/zinc/30/78/76/557307876.db2.gz	YKGQTJVRHBETFM-RIYZIHGNSA-N	-1	0	425.484	2.313	40	10		IECBRM
COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(OC)c1OCC(=O)OC(C)C	ZINC000033672254	569259679	/nfs/dbraw/zinc/25/96/79/569259679.db2.gz	QOGRYJQECFGMOO-YVLHZVERSA-N	-1	0	440.452	2.496	40	10		IECBRM
CCOC(=O)[C@@H](C)Oc1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1[N+](=O)[O-]	ZINC000033859904	569259921	/nfs/dbraw/zinc/25/99/21/569259921.db2.gz	TXLOAAZKGZVOFX-YYTPVVGHSA-N	-1	0	425.397	2.387	40	10		IECBRM
COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=Cc3ccc(N4CCOCC4)cc3)C2=O)c1	ZINC000013566826	132350321	/nfs/dbraw/zinc/35/03/21/132350321.db2.gz	OFYGDQRRBJPHOG-AQTBWJFISA-N	-1	0	437.452	2.207	40	10		IECBRM
COc1cc([N+](=O)[O-])ccc1NNC=C1C(=O)[N-]C(=O)N(c2ccccc2Cl)C1=O	ZINC000408532060	555738917	/nfs/dbraw/zinc/73/89/17/555738917.db2.gz	LVSWHYNHWJQFNT-PKNBQFBNSA-N	-1	0	431.792	2.340	40	10		IECBRM
Cn1c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4Cl)C3=O)cc2n(C)c1=O	ZINC000408533427	555746615	/nfs/dbraw/zinc/74/66/15/555746615.db2.gz	SFIATTHDKLKTQR-ZRDIBKRKSA-N	-1	0	425.832	2.109	40	10		IECBRM
COc1ccc(/C=C2/SC(=S)N(CCC(=O)NCCCC(=O)[O-])C2=O)cc1OC	ZINC000008870118	556228955	/nfs/dbraw/zinc/22/89/55/556228955.db2.gz	PSUOLNWWGDZDTM-RVDMUPIBSA-N	-1	0	438.527	2.276	40	10		IECBRM
O=C(CSc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1[N+](=O)[O-])Nc1ccccc1	ZINC000408989742	556911219	/nfs/dbraw/zinc/91/12/19/556911219.db2.gz	ISADVZSHGFMAEW-UHFFFAOYSA-N	-1	0	426.410	2.075	40	10		IECBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCC(N)=O	ZINC000409222354	557017480	/nfs/dbraw/zinc/01/74/80/557017480.db2.gz	CKIBQHJZORXFEK-OVCLIPMQSA-N	-1	0	443.843	2.269	40	10		IECBRM
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCC(=O)Nc1ccccc1Cl	ZINC000409257235	557035390	/nfs/dbraw/zinc/03/53/90/557035390.db2.gz	PGOBCVBTWMYOCF-UHFFFAOYSA-N	-1	0	429.816	2.116	40	10		IECBRM
Cn1c(=O)n(C)c2cc(/C=C3/SC(=S)N([N-]C(=O)c4cccs4)C3=O)ccc21	ZINC000409342132	557069653	/nfs/dbraw/zinc/06/96/53/557069653.db2.gz	BRMAEZYLNNUJRE-NTEUORMPSA-N	-1	0	430.536	2.485	40	10		IECBRM
CCn1c(=O)c(C2=NNC(=O)C2=Cc2cc(OC)c(O)c(OC)c2)c([O-])c2ccccc21	ZINC000103506859	557315760	/nfs/dbraw/zinc/31/57/60/557315760.db2.gz	CKAGPGODUAQJAR-ZROIWOOFSA-N	-1	0	435.436	2.367	40	10		IECBRM
C[C@H](OCc1ccc(N)cc1)C(=O)OCCOC(=O)[C@@H](C)c1c(N)cccc1C(=O)[O-]	ZINC000252011777	568638089	/nfs/dbraw/zinc/63/80/89/568638089.db2.gz	SOHHTTDWWLQHGP-KBPBESRZSA-N	-1	0	430.457	2.344	40	10		IECBRM
COC(=O)[C@@H](C)Oc1c(OC)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1OC	ZINC000033390111	569259168	/nfs/dbraw/zinc/25/91/68/569259168.db2.gz	XQKODWVSKUJYJV-YDRQLGOLSA-N	-1	0	426.425	2.106	40	10		IECBRM
O=C(COc1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1Cl)N1CCOCC1	ZINC000033397944	569259184	/nfs/dbraw/zinc/25/91/84/569259184.db2.gz	RCZOGNJKUDYZQT-ATVHPVEESA-N	-1	0	441.871	2.039	40	10		IECBRM
CCOC(=O)COc1c(OC)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1OC	ZINC000033422875	569259283	/nfs/dbraw/zinc/25/92/83/569259283.db2.gz	YYMQUZXVCSBKNY-YBEGLDIGSA-N	-1	0	426.425	2.107	40	10		IECBRM
CSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc([N+](=O)[O-])ccc1[O-]	ZINC000261363643	569315734	/nfs/dbraw/zinc/31/57/34/569315734.db2.gz	UZQTVUWDOIHZQZ-SFHVURJKSA-O	-1	0	426.434	2.386	40	10		IECBRM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C2=O)cc1	ZINC000408531341	555731484	/nfs/dbraw/zinc/73/14/84/555731484.db2.gz	KIDDIACGIPMHTL-MHWRWJLKSA-N	-1	0	441.356	2.481	40	10		IECBRM
CC[C@@H](NC(=O)CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)SC1=S)C(=O)[O-]	ZINC000008870123	556228976	/nfs/dbraw/zinc/22/89/76/556228976.db2.gz	NQGSZCVCNOTDQV-JXCQQFQQSA-N	-1	0	438.527	2.275	40	10		IECBRM
CCCCc1ccc2c(c1)/C(=C1/SC(=S)N(CCS(=O)(=O)[O-])C1=O)C(=O)N2	ZINC000008870212	556229272	/nfs/dbraw/zinc/22/92/72/556229272.db2.gz	LOXBSMHHXQZHRF-YPKPFQOOSA-N	-1	0	426.541	2.441	40	10		IECBRM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(I)c1OC(C)C	ZINC000408807242	556859411	/nfs/dbraw/zinc/85/94/11/556859411.db2.gz	KTUGZLCIWDWDKQ-UHFFFAOYSA-N	-1	0	444.225	2.227	40	10		IECBRM
O=C1[N-]C(=O)N(c2cccc(F)c2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1	ZINC000408912251	556886312	/nfs/dbraw/zinc/88/63/12/556886312.db2.gz	QCTCKNOEZFLIPN-BOPFTXTBSA-N	-1	0	440.387	2.237	40	10		IECBRM
COc1cc(OC)c(OC)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc3c(c2)OCO3)C1=O	ZINC000408946753	556898348	/nfs/dbraw/zinc/89/83/48/556898348.db2.gz	AXTIYBKQXDLFJK-AWNIVKPZSA-N	-1	0	426.381	2.108	40	10		IECBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c([N+](=O)[O-])cc1OC	ZINC000408956897	556900348	/nfs/dbraw/zinc/90/03/48/556900348.db2.gz	ZFQJEYWMDUUJHG-LFYBBSHMSA-N	-1	0	441.352	2.007	40	10		IECBRM
O=C(COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1Br)Nc1ccccc1	ZINC000409040101	556929029	/nfs/dbraw/zinc/92/90/29/556929029.db2.gz	FOWNCKMDTJQAAK-UHFFFAOYSA-N	-1	0	444.241	2.216	40	10		IECBRM
Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccnc3)C2=O)c(C)n1-c1ccc(C(N)=O)cc1	ZINC000409224415	557018026	/nfs/dbraw/zinc/01/80/26/557018026.db2.gz	HOEQOQGLYHGAKZ-YBFXNURJSA-N	-1	0	429.436	2.254	40	10		IECBRM
COC(=O)COc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1Br	ZINC000409331562	557065230	/nfs/dbraw/zinc/06/52/30/557065230.db2.gz	NSOVIJYWDHWOOX-WZUFQYTHSA-N	-1	0	446.300	2.287	40	10		IECBRM
COC(=O)COc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1OC	ZINC000105315773	557144011	/nfs/dbraw/zinc/14/40/11/557144011.db2.gz	YKIQGMGVBDFIIV-NTUHNPAUSA-N	-1	0	436.848	2.305	40	10		IECBRM
COc1ccc(NC(=O)COc2ccc(Cl)cc2C=C2C(=O)[N-]C(=O)NC2=O)cc1	ZINC000108098084	569252316	/nfs/dbraw/zinc/25/23/16/569252316.db2.gz	DJPBIOVWHSKKNY-UHFFFAOYSA-N	-1	0	429.816	2.116	40	10		IECBRM
CCOC(=O)[C@@H](C)Oc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cccc1[N+](=O)[O-]	ZINC000033551724	569259273	/nfs/dbraw/zinc/25/92/73/569259273.db2.gz	UJZMKCMOQKZVEC-OPCAMPFDSA-N	-1	0	425.397	2.387	40	10		IECBRM
CCOC(=O)[C@H](C)Oc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cccc1[N+](=O)[O-]	ZINC000033551726	569259319	/nfs/dbraw/zinc/25/93/19/569259319.db2.gz	UJZMKCMOQKZVEC-WIOAZZGGSA-N	-1	0	425.397	2.387	40	10		IECBRM
CC(C)OC(=O)COc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cccc1[N+](=O)[O-]	ZINC000033551674	569259371	/nfs/dbraw/zinc/25/93/71/569259371.db2.gz	CIQWIECZGNVHJF-WJDWOHSUSA-N	-1	0	425.397	2.387	40	10		IECBRM
COC(=O)COc1ccc(Br)cc1/C=C1/C(=O)[N-]N(c2ccccc2)C1=O	ZINC000033708831	569259677	/nfs/dbraw/zinc/25/96/77/569259677.db2.gz	KIQNSSYPGARBLJ-GDNBJRDFSA-N	-1	0	431.242	2.462	40	10		IECBRM
CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)NCCC(=O)[O-])C2=O)cc1OC	ZINC000008870145	556228993	/nfs/dbraw/zinc/22/89/93/556228993.db2.gz	JVINUFWGENZRPP-RVDMUPIBSA-N	-1	0	438.527	2.276	40	10		IECBRM
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1cccc(C)c1	ZINC000409060199	556937354	/nfs/dbraw/zinc/93/73/54/556937354.db2.gz	YHVLOFPLJJDHJI-UHFFFAOYSA-N	-1	0	443.843	2.424	40	10		IECBRM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)ccc3OCC(N)=O)C2=O)cc1	ZINC000409227457	557014705	/nfs/dbraw/zinc/01/47/05/557014705.db2.gz	YPYBKHWENZKSCC-MHWRWJLKSA-N	-1	0	443.843	2.269	40	10		IECBRM
CC(C)OC(=O)COc1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1[N+](=O)[O-]	ZINC000033366228	569259118	/nfs/dbraw/zinc/25/91/18/569259118.db2.gz	KCUMRLBBVHEZBY-YBEGLDIGSA-N	-1	0	425.397	2.387	40	10		IECBRM
COC(=O)[C@H](C)Oc1c(OC)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1[N+](=O)[O-]	ZINC000033701839	569259571	/nfs/dbraw/zinc/25/95/71/569259571.db2.gz	YCRAIJFFXKAYSF-ZENNRRHLSA-N	-1	0	441.396	2.005	40	10		IECBRM
COC(=O)COc1c(Cl)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1[N+](=O)[O-]	ZINC000033797606	569259904	/nfs/dbraw/zinc/25/99/04/569259904.db2.gz	AVUZLJSYBIARKD-QPEQYQDCSA-N	-1	0	431.788	2.261	40	10		IECBRM
O=C1[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1=CNc1nc[nH]n1	ZINC000408528041	569584091	/nfs/dbraw/zinc/58/40/91/569584091.db2.gz	DYHFPHIDPNZOAG-WOJGMQOQSA-N	-1	0	432.484	2.851	40	10		IECBRM
Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(N)(=O)=O)cc3C)C2=O)c(C)c1	ZINC000408536454	555772086	/nfs/dbraw/zinc/77/20/86/555772086.db2.gz	WNOYSGRQMOSGQQ-MHWRWJLKSA-N	-1	0	442.497	2.146	40	10		IECBRM
O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=CNc1cccc(I)c1	ZINC000408547065	555802094	/nfs/dbraw/zinc/80/20/94/555802094.db2.gz	JWKCZICLNICKNJ-JYRVWZFOSA-N	-1	0	437.193	2.459	40	10		IECBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(OC)c(OC)cc3[N+](=O)[O-])C2=O)cc1	ZINC000408743308	556211044	/nfs/dbraw/zinc/21/10/44/556211044.db2.gz	ZUMTUHAELYSPSY-RIYZIHGNSA-N	-1	0	427.369	2.287	40	10		IECBRM
O=C([O-])CN1C(=O)/C(=C\c2cc(Br)c(N3CCOCC3)o2)SC1=S	ZINC000408947473	556898250	/nfs/dbraw/zinc/89/82/50/556898250.db2.gz	QBZIGCODURDGSX-UXBLZVDNSA-N	-1	0	433.305	2.165	40	10		IECBRM
COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2F)C1=O	ZINC000409227610	557014759	/nfs/dbraw/zinc/01/47/59/557014759.db2.gz	QTBBRAJXJMWSHS-FOWTUZBSSA-N	-1	0	425.416	2.337	40	10		IECBRM
COC(=O)[C@@H](C)Oc1c(OC)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1[N+](=O)[O-]	ZINC000033701842	569259556	/nfs/dbraw/zinc/25/95/56/569259556.db2.gz	YCRAIJFFXKAYSF-CDCQXCROSA-N	-1	0	441.396	2.005	40	10		IECBRM
CCOC(=O)[C@H](C)Oc1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1[N+](=O)[O-]	ZINC000033859906	569259893	/nfs/dbraw/zinc/25/98/93/569259893.db2.gz	TXLOAAZKGZVOFX-RERGGYADSA-N	-1	0	425.397	2.387	40	10		IECBRM