smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1ccc(C(=O)NCc2n[nH]c(CO)n2)cc1O	ZINC001363285616	893537207	/nfs/dbraw/zinc/53/72/07/893537207.db2.gz	HASZMIWGBDCWHS-UHFFFAOYSA-N	-1	2	273.252	-0.196	20	30		CBEDLM
C[C@@H](NC(=O)[O-])C(=O)C(C#N)=C([O-])c1[nH+]ccn1C	ZINC000825171633	582727502	/nfs/dbraw/zinc/72/75/02/582727502.db2.gz	MOFAJVOFZOSVDJ-RQJHMYQMSA-N	-1	2	264.241	-0.032	20	30		CBEDLM
Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCNC(=O)[O-]	ZINC000831031470	582950766	/nfs/dbraw/zinc/95/07/66/582950766.db2.gz	QAUGDJDEHKJJOF-SSDOTTSWSA-N	-1	2	264.241	-0.031	20	30		CBEDLM
Cc1ncc(C#N)cc1NC(=O)[C@@H]([NH3+])Cc1nn[nH]n1	ZINC001218659222	824617836	/nfs/dbraw/zinc/61/78/36/824617836.db2.gz	OEOBBSPAUDRPFE-QMMMGPOBSA-N	-1	2	272.272	-0.717	20	30		CBEDLM
C=C[C@@H](CO)NC(=O)c1c[nH]c2c(cnn2C)c1=O	ZINC000356865358	353599801	/nfs/dbraw/zinc/59/98/01/353599801.db2.gz	VSCSEKOZEOEDGH-ZETCQYMHSA-N	-1	2	262.269	-0.049	20	30		CBEDLM
C#CC[N@@H+](C)CCCNC(=O)CSc1n[nH]c(=O)[nH]1	ZINC000293853900	220316296	/nfs/dbraw/zinc/31/62/96/220316296.db2.gz	ASVFNLJYXKYLJO-UHFFFAOYSA-N	-1	2	283.357	-0.739	20	30		CBEDLM
C[C@@](O)(CNC(=O)c1cnn[nH]1)C[NH+]1CCOCC1	ZINC000330075255	220348729	/nfs/dbraw/zinc/34/87/29/220348729.db2.gz	DFMWHBUQRQDLBF-LLVKDONJSA-N	-1	2	269.305	-0.808	20	30		CBEDLM
C#CCO[N-]C(=O)CSCC(=O)NOCC#C	ZINC000812785432	582452894	/nfs/dbraw/zinc/45/28/94/582452894.db2.gz	QARHAVRQOYCISH-UHFFFAOYSA-N	-1	2	256.283	-0.918	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N\NC[C@H]2CCSC2)C(=O)N1	ZINC000814228590	582456218	/nfs/dbraw/zinc/45/62/18/582456218.db2.gz	HSTYOKXDWSIQEN-RXMQYKEDSA-N	-1	2	256.287	-0.949	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N/NC[C@H]2CCSC2)C(=O)N1	ZINC000814228590	582456219	/nfs/dbraw/zinc/45/62/19/582456219.db2.gz	HSTYOKXDWSIQEN-RXMQYKEDSA-N	-1	2	256.287	-0.949	20	30		CBEDLM
CN(CC(=O)C(C#N)=C([O-])c1[nH+]ccn1C)C(=O)[O-]	ZINC000828085497	582841998	/nfs/dbraw/zinc/84/19/98/582841998.db2.gz	DBPZIARKAYQJHE-ZETCQYMHSA-N	-1	2	264.241	-0.079	20	30		CBEDLM
C=CCS(=O)(=O)N[C@@H](Cc1c[nH+]cn1C)C(=O)OC	ZINC001259934753	826108770	/nfs/dbraw/zinc/10/87/70/826108770.db2.gz	BZWYLPVGUWKPJM-JTQLQIEISA-N	-1	2	287.341	-0.390	20	30		CBEDLM
C=CCNC(=O)CNC(=O)c1cccc2[nH]nnc21	ZINC000119127046	330371169	/nfs/dbraw/zinc/37/11/69/330371169.db2.gz	WXWHBDXLJIMQHQ-UHFFFAOYSA-N	-1	2	259.269	-0.010	20	30		CBEDLM
Cc1nnc(S)n(N=CCCNC(=O)[O-])c1=O	ZINC000830887715	582943207	/nfs/dbraw/zinc/94/32/07/582943207.db2.gz	RAZFBYLXHGDWFZ-UHFFFAOYSA-N	-1	2	257.275	-0.273	20	30		CBEDLM
C[C@@](C#N)(CC(=O)[O-])C(=O)NCCCc1n[nH]c(=O)[nH]1	ZINC000819834929	582543626	/nfs/dbraw/zinc/54/36/26/582543626.db2.gz	QXVWRQKQZPQBMC-NSHDSACASA-N	-1	2	281.272	-0.436	20	30		CBEDLM
C[C@@H](NC(=O)[O-])C(=O)C(C#N)=C([O-])c1[nH+]ccn1C	ZINC000825171632	582727415	/nfs/dbraw/zinc/72/74/15/582727415.db2.gz	MOFAJVOFZOSVDJ-RNFRBKRXSA-N	-1	2	264.241	-0.032	20	30		CBEDLM
Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCNC(=O)[O-]	ZINC000831031471	582951216	/nfs/dbraw/zinc/95/12/16/582951216.db2.gz	QAUGDJDEHKJJOF-ZETCQYMHSA-N	-1	2	264.241	-0.031	20	30		CBEDLM
O=C([O-])Cc1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1	ZINC000921205467	657885442	/nfs/dbraw/zinc/88/54/42/657885442.db2.gz	XAKFAMQIUAZZBI-UHFFFAOYSA-N	-1	2	290.235	-0.552	20	30		CBEDLM
C[C@](C#N)(CC(=O)[O-])C(=O)OCc1n[nH]c(=O)[nH]1	ZINC000819873425	582544416	/nfs/dbraw/zinc/54/44/16/582544416.db2.gz	BHFQQONFVCHTJV-SECBINFHSA-N	-1	2	254.202	-0.442	20	30		CBEDLM
N#C[C@H](Nc1ccc([P@@](=O)([O-])O)cc1)C(N)=O	ZINC001170541633	820304296	/nfs/dbraw/zinc/30/42/96/820304296.db2.gz	BPLXKMXSUOKUOF-QMMMGPOBSA-N	-1	2	255.170	-0.721	20	30		CBEDLM
N#C[C@H](Nc1ccc([P@](=O)([O-])O)cc1)C(N)=O	ZINC001170541633	820304307	/nfs/dbraw/zinc/30/43/07/820304307.db2.gz	BPLXKMXSUOKUOF-QMMMGPOBSA-N	-1	2	255.170	-0.721	20	30		CBEDLM
C=C[C@H](CO)NC(=O)c1c[nH]c2c(cnn2C)c1=O	ZINC000356865357	353599975	/nfs/dbraw/zinc/59/99/75/353599975.db2.gz	VSCSEKOZEOEDGH-SSDOTTSWSA-N	-1	2	262.269	-0.049	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N\NCCCc2ccccc2)C(=O)N1	ZINC000814220625	582456036	/nfs/dbraw/zinc/45/60/36/582456036.db2.gz	DAAQHIGHMOWRCM-UHFFFAOYSA-N	-1	2	274.280	-0.069	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N/NCCCc2ccccc2)C(=O)N1	ZINC000814220625	582456037	/nfs/dbraw/zinc/45/60/37/582456037.db2.gz	DAAQHIGHMOWRCM-UHFFFAOYSA-N	-1	2	274.280	-0.069	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N\NC[C@@H]2CCSC2)C(=O)N1	ZINC000814228591	582456214	/nfs/dbraw/zinc/45/62/14/582456214.db2.gz	HSTYOKXDWSIQEN-YFKPBYRVSA-N	-1	2	256.287	-0.949	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N/NC[C@@H]2CCSC2)C(=O)N1	ZINC000814228591	582456215	/nfs/dbraw/zinc/45/62/15/582456215.db2.gz	HSTYOKXDWSIQEN-YFKPBYRVSA-N	-1	2	256.287	-0.949	20	30		CBEDLM
CN(CC(=O)C(C#N)=C([O-])c1[nH+]ccn1C)C(=O)[O-]	ZINC000828085496	582842024	/nfs/dbraw/zinc/84/20/24/582842024.db2.gz	DBPZIARKAYQJHE-SSDOTTSWSA-N	-1	2	264.241	-0.079	20	30		CBEDLM
C=CCS(=O)(=O)N[C@H](Cc1c[nH+]cn1C)C(=O)OC	ZINC001259934754	826108307	/nfs/dbraw/zinc/10/83/07/826108307.db2.gz	BZWYLPVGUWKPJM-SNVBAGLBSA-N	-1	2	287.341	-0.390	20	30		CBEDLM
C[C@@](C#N)(CC(=O)[O-])C(=O)OCc1n[nH]c(=O)[nH]1	ZINC000819873429	582544489	/nfs/dbraw/zinc/54/44/89/582544489.db2.gz	BHFQQONFVCHTJV-VIFPVBQESA-N	-1	2	254.202	-0.442	20	30		CBEDLM
N#Cc1nc(NC(=O)[C@@H]2CN(C(=O)[O-])CCO2)[nH]c1C#N	ZINC000831161693	582960982	/nfs/dbraw/zinc/96/09/82/582960982.db2.gz	JCHLYDIMCJJMLY-QMMMGPOBSA-N	-1	2	290.239	-0.530	20	30		CBEDLM
N#Cc1nc(NC(=O)[C@H]2CN(C(=O)[O-])CCO2)[nH]c1C#N	ZINC000831161692	582961100	/nfs/dbraw/zinc/96/11/00/582961100.db2.gz	JCHLYDIMCJJMLY-MRVPVSSYSA-N	-1	2	290.239	-0.530	20	30		CBEDLM
N#C[C@@H](Nc1ccc([P@@](=O)([O-])O)cc1)C(N)=O	ZINC001170541632	820303646	/nfs/dbraw/zinc/30/36/46/820303646.db2.gz	BPLXKMXSUOKUOF-MRVPVSSYSA-N	-1	2	255.170	-0.721	20	30		CBEDLM
N#C[C@@H](Nc1ccc([P@](=O)([O-])O)cc1)C(N)=O	ZINC001170541632	820303654	/nfs/dbraw/zinc/30/36/54/820303654.db2.gz	BPLXKMXSUOKUOF-MRVPVSSYSA-N	-1	2	255.170	-0.721	20	30		CBEDLM
N#CCNC(=O)CNC(=O)c1cccc2[nH]nnc21	ZINC000581743064	336141310	/nfs/dbraw/zinc/14/13/10/336141310.db2.gz	DTEWPRNYJVQXGW-UHFFFAOYSA-N	-1	2	258.241	-0.673	20	30		CBEDLM
Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)COCCNC(=O)[O-]	ZINC000831030482	582950889	/nfs/dbraw/zinc/95/08/89/582950889.db2.gz	AOQDNXAUOMDITR-QMMMGPOBSA-N	-1	2	294.267	-0.404	20	30		CBEDLM
O=C1NC(=O)C(=NNCC(F)(F)C(F)(F)F)C(=O)N1	ZINC000863183197	583833422	/nfs/dbraw/zinc/83/34/22/583833422.db2.gz	PCNUWDBHHSILFH-UHFFFAOYSA-N	-1	2	288.132	-0.504	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N\NCC(F)(F)C(F)(F)F)C(=O)N1	ZINC000863183197	583833424	/nfs/dbraw/zinc/83/34/24/583833424.db2.gz	PCNUWDBHHSILFH-UHFFFAOYSA-N	-1	2	288.132	-0.504	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N/NCC(F)(F)C(F)(F)F)C(=O)N1	ZINC000863183197	583833425	/nfs/dbraw/zinc/83/34/25/583833425.db2.gz	PCNUWDBHHSILFH-UHFFFAOYSA-N	-1	2	288.132	-0.504	20	30		CBEDLM
CN1CC[N@H+](C)C[C@H]1CNS(=O)(=O)c1ccc(C#N)o1	ZINC000286898903	352650937	/nfs/dbraw/zinc/65/09/37/352650937.db2.gz	OAUDNXQYTOAUNU-SNVBAGLBSA-N	-1	2	298.368	-0.325	20	30		CBEDLM
C[C@](C#N)(CC(=O)[O-])C(=O)NCc1n[nH]c(=O)[nH]1	ZINC000819847329	582544212	/nfs/dbraw/zinc/54/42/12/582544212.db2.gz	LDVGNBDIRYMJGH-SECBINFHSA-N	-1	2	253.218	-0.869	20	30		CBEDLM
C[C@@](C#N)(CC(=O)[O-])C(=O)NCc1n[nH]c(=O)[nH]1	ZINC000819847335	582544222	/nfs/dbraw/zinc/54/42/22/582544222.db2.gz	LDVGNBDIRYMJGH-VIFPVBQESA-N	-1	2	253.218	-0.869	20	30		CBEDLM
C[C@H](NC(=O)[O-])C(=O)C(C#N)=C([O-])c1[nH+]ccn1C	ZINC000825171629	582727437	/nfs/dbraw/zinc/72/74/37/582727437.db2.gz	MOFAJVOFZOSVDJ-BQBZGAKWSA-N	-1	2	264.241	-0.032	20	30		CBEDLM
C#CC[NH+]1CCN(c2nnc(-c3c[nH]oc3=O)n2C)CC1	ZINC001339927669	889346454	/nfs/dbraw/zinc/34/64/54/889346454.db2.gz	XWSBZDOXACJYEA-UHFFFAOYSA-N	-1	2	288.311	-0.069	20	30		CBEDLM
CN1CC[N@H+](C)C[C@@H]1CNS(=O)(=O)c1ccc(C#N)o1	ZINC000286898899	352650157	/nfs/dbraw/zinc/65/01/57/352650157.db2.gz	OAUDNXQYTOAUNU-JTQLQIEISA-N	-1	2	298.368	-0.325	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N/N[C@H](CO)c2ccccc2)C(=O)N1	ZINC000814230330	582456179	/nfs/dbraw/zinc/45/61/79/582456179.db2.gz	NBBTZANNFYOICW-MRVPVSSYSA-N	-1	2	276.252	-0.968	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N\N[C@H](CO)c2ccccc2)C(=O)N1	ZINC000814230330	582456180	/nfs/dbraw/zinc/45/61/80/582456180.db2.gz	NBBTZANNFYOICW-MRVPVSSYSA-N	-1	2	276.252	-0.968	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N\NC(=S)Nc2ccccn2)C(=O)N1	ZINC000814224629	582456184	/nfs/dbraw/zinc/45/61/84/582456184.db2.gz	KRJRPTKYWWBMND-UHFFFAOYSA-N	-1	2	292.280	-0.910	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N/NC(=S)Nc2ccccn2)C(=O)N1	ZINC000814224629	582456185	/nfs/dbraw/zinc/45/61/85/582456185.db2.gz	KRJRPTKYWWBMND-UHFFFAOYSA-N	-1	2	292.280	-0.910	20	30		CBEDLM
C#CC[NH+]1CCN(C(=O)c2cc(-c3nn[nH]n3)cn2C)CC1	ZINC000819701260	582538358	/nfs/dbraw/zinc/53/83/58/582538358.db2.gz	AOVPJYNAJCJHBB-UHFFFAOYSA-N	-1	2	299.338	-0.404	20	30		CBEDLM
Cc1cc(=O)c(C#N)c(OC(=O)[C@@H](O)CC(=O)[O-])[nH]1	ZINC001225468746	825257874	/nfs/dbraw/zinc/25/78/74/825257874.db2.gz	DCZPROBAQMOHIQ-QMMMGPOBSA-N	-1	2	266.209	-0.292	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N\OCCC(F)(F)F)C(=O)N1	ZINC000814228216	582456121	/nfs/dbraw/zinc/45/61/21/582456121.db2.gz	YBSLUDXMIMHOSX-UHFFFAOYSA-N	-1	2	253.136	-0.323	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N/OCCC(F)(F)F)C(=O)N1	ZINC000814228216	582456123	/nfs/dbraw/zinc/45/61/23/582456123.db2.gz	YBSLUDXMIMHOSX-UHFFFAOYSA-N	-1	2	253.136	-0.323	20	30		CBEDLM
C[C@](C#N)(CC(=O)[O-])C(=O)NCCCc1n[nH]c(=O)[nH]1	ZINC000819834928	582543572	/nfs/dbraw/zinc/54/35/72/582543572.db2.gz	QXVWRQKQZPQBMC-LLVKDONJSA-N	-1	2	281.272	-0.436	20	30		CBEDLM
Cc1cc(=O)c(C#N)c(OC(=O)[C@H](O)CC(=O)[O-])[nH]1	ZINC001225468740	825258227	/nfs/dbraw/zinc/25/82/27/825258227.db2.gz	DCZPROBAQMOHIQ-MRVPVSSYSA-N	-1	2	266.209	-0.292	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N\NCc2ccc(F)cc2)C(=O)N1	ZINC001347600194	890487187	/nfs/dbraw/zinc/48/71/87/890487187.db2.gz	IQDZDTSIDLVNJN-UHFFFAOYSA-N	-1	2	264.216	-0.363	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N/NCc2ccc(F)cc2)C(=O)N1	ZINC001347600194	890487190	/nfs/dbraw/zinc/48/71/90/890487190.db2.gz	IQDZDTSIDLVNJN-UHFFFAOYSA-N	-1	2	264.216	-0.363	20	30		CBEDLM
Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)COCCNC(=O)[O-]	ZINC000831030481	582950930	/nfs/dbraw/zinc/95/09/30/582950930.db2.gz	AOQDNXAUOMDITR-MRVPVSSYSA-N	-1	2	294.267	-0.404	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N\NC(=S)Nc2ccccc2)C(=O)N1	ZINC000814213503	582456029	/nfs/dbraw/zinc/45/60/29/582456029.db2.gz	BYNGXZMQRNHWCJ-UHFFFAOYSA-N	-1	2	291.292	-0.305	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N/NC(=S)Nc2ccccc2)C(=O)N1	ZINC000814213503	582456030	/nfs/dbraw/zinc/45/60/30/582456030.db2.gz	BYNGXZMQRNHWCJ-UHFFFAOYSA-N	-1	2	291.292	-0.305	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N/N[C@@H](CO)c2ccccc2)C(=O)N1	ZINC000814230331	582456146	/nfs/dbraw/zinc/45/61/46/582456146.db2.gz	NBBTZANNFYOICW-QMMMGPOBSA-N	-1	2	276.252	-0.968	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N\N[C@@H](CO)c2ccccc2)C(=O)N1	ZINC000814230331	582456147	/nfs/dbraw/zinc/45/61/47/582456147.db2.gz	NBBTZANNFYOICW-QMMMGPOBSA-N	-1	2	276.252	-0.968	20	30		CBEDLM
O=C([O-])CNN=Cc1ccc(C=[NH+]NCC(=O)[O-])cc1	ZINC000814958865	582459566	/nfs/dbraw/zinc/45/95/66/582459566.db2.gz	XOUZWUDRHKJTCI-UHFFFAOYSA-N	-1	2	278.268	-0.297	20	30		CBEDLM
C[C@](O)(CNC(=O)c1cnn[nH]1)C[NH+]1CCOCC1	ZINC000330075256	220348873	/nfs/dbraw/zinc/34/88/73/220348873.db2.gz	DFMWHBUQRQDLBF-NSHDSACASA-N	-1	2	269.305	-0.808	20	30		CBEDLM
C=CCNC(=O)C[N@@H+]1CCCC[C@H]1c1nc(=O)[nH][nH]1	ZINC000289411219	220302906	/nfs/dbraw/zinc/30/29/06/220302906.db2.gz	SYRGOFWGTOAEIP-VIFPVBQESA-N	-1	2	265.317	-0.073	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N\NC(=S)NC2CCCCC2)C(=O)N1	ZINC000814213663	582456042	/nfs/dbraw/zinc/45/60/42/582456042.db2.gz	FYNPXYIALGANJX-UHFFFAOYSA-N	-1	2	297.340	-0.495	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N/NC(=S)NC2CCCCC2)C(=O)N1	ZINC000814213663	582456043	/nfs/dbraw/zinc/45/60/43/582456043.db2.gz	FYNPXYIALGANJX-UHFFFAOYSA-N	-1	2	297.340	-0.495	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N\NCCCOc2ccccc2)C(=O)N1	ZINC000814221323	582456052	/nfs/dbraw/zinc/45/60/52/582456052.db2.gz	AHWUAGXQOQVKAC-UHFFFAOYSA-N	-1	2	290.279	-0.233	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N/NCCCOc2ccccc2)C(=O)N1	ZINC000814221323	582456053	/nfs/dbraw/zinc/45/60/53/582456053.db2.gz	AHWUAGXQOQVKAC-UHFFFAOYSA-N	-1	2	290.279	-0.233	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N\NC(=S)Nc2cccnc2)C(=O)N1	ZINC000814213801	582456076	/nfs/dbraw/zinc/45/60/76/582456076.db2.gz	ULAGGBWBWMGLCU-UHFFFAOYSA-N	-1	2	292.280	-0.910	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N/NC(=S)Nc2cccnc2)C(=O)N1	ZINC000814213801	582456077	/nfs/dbraw/zinc/45/60/77/582456077.db2.gz	ULAGGBWBWMGLCU-UHFFFAOYSA-N	-1	2	292.280	-0.910	20	30		CBEDLM
Cn1c2ccccc2[nH]c1=N/N=C1/C(=O)[N-]C(=O)NC1=O	ZINC000814217688	582456098	/nfs/dbraw/zinc/45/60/98/582456098.db2.gz	DWYNKNXTPXXTPR-UHFFFAOYSA-N	-1	2	286.251	-0.293	20	30		CBEDLM
Cn1c2ccccc2[nH]c1=N/N=C1\C(=O)[N-]C(=O)NC1=O	ZINC000814217688	582456099	/nfs/dbraw/zinc/45/60/99/582456099.db2.gz	DWYNKNXTPXXTPR-UHFFFAOYSA-N	-1	2	286.251	-0.293	20	30		CBEDLM
N#Cc1nc(NC(=O)COC2CN(C(=O)[O-])C2)[nH]c1C#N	ZINC000831161673	582960944	/nfs/dbraw/zinc/96/09/44/582960944.db2.gz	IMLQVCKHPVDSNN-UHFFFAOYSA-N	-1	2	290.239	-0.530	20	30		CBEDLM
C=CCNC(=O)C[N@@H+]1CCCC[C@@H]1c1nc(=O)[nH][nH]1	ZINC000289411218	220304247	/nfs/dbraw/zinc/30/42/47/220304247.db2.gz	SYRGOFWGTOAEIP-SECBINFHSA-N	-1	2	265.317	-0.073	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N\N=c2[nH]c3ccccc3[nH]2)C(=O)N1	ZINC000203394644	582127030	/nfs/dbraw/zinc/12/70/30/582127030.db2.gz	JVBQCPQYBHXBST-UHFFFAOYSA-N	-1	2	272.224	-0.303	20	30		CBEDLM
O=C1[N-]C(=O)/C(=N/N=c2[nH]c3ccccc3[nH]2)C(=O)N1	ZINC000203394644	582127031	/nfs/dbraw/zinc/12/70/31/582127031.db2.gz	JVBQCPQYBHXBST-UHFFFAOYSA-N	-1	2	272.224	-0.303	20	30		CBEDLM
C[C@H](NC(=O)[O-])C(=O)C(C#N)=C([O-])c1[nH+]ccn1C	ZINC000825171630	582727488	/nfs/dbraw/zinc/72/74/88/582727488.db2.gz	MOFAJVOFZOSVDJ-NKWVEPMBSA-N	-1	2	264.241	-0.032	20	30		CBEDLM
CC(C)(C(=O)[O-])C(=O)NS(=O)(=O)c1cncc(C#N)c1	ZINC000863962551	583865266	/nfs/dbraw/zinc/86/52/66/583865266.db2.gz	ONQRSCKPHGAQKK-UHFFFAOYSA-N	-1	2	297.292	-0.131	20	30		CBEDLM