smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC1	ZINC000100774332	569769614	/nfs/dbraw/zinc/76/96/14/569769614.db2.gz	XBVKXEYXICWOSC-GJGATLCTSA-N	-2	0	499.605	2.283	40	0		JEABRL
O=C([O-])c1cc(S(=O)(=O)[N-]N2C(=O)/C(=C/c3ccccn3)N=C2c2ccccc2)ccc1O	ZINC000008781188	526355372	/nfs/dbraw/zinc/35/53/72/526355372.db2.gz	IPCTWAWKSLLIMW-PDGQHHTCSA-N	-2	0	464.459	2.009	40	0		JEABRL
O=C([O-])[C@H]1CS[C@@H](c2cc(I)c([O-])c(I)c2)N1	ZINC000408737757	570030882	/nfs/dbraw/zinc/03/08/82/570030882.db2.gz	OLDKVRAQAFICGP-APPZFPTMSA-N	-2	0	477.061	2.390	40	0		JEABRL
CC(C)[C@@H](NC(=O)N1c2ccccc2NC(=O)[C@H]1C(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000008739936	554641720	/nfs/dbraw/zinc/64/17/20/554641720.db2.gz	ICBNHSSHDCOBRH-BMGDILEWSA-N	-2	0	462.503	2.288	40	0		JEABRL
COc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)[O-])C2=O)cc(Br)c1OCC(=O)[O-]	ZINC000009262944	555037486	/nfs/dbraw/zinc/03/74/86/555037486.db2.gz	BGEJPIRWZFBYEE-AUEGDVLESA-N	-2	0	460.258	2.431	40	0		JEABRL
CCc1cc2c(cc1OCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-])occ(-c1nc(C)cs1)c2=O	ZINC000256028184	570106782	/nfs/dbraw/zinc/10/67/82/570106782.db2.gz	XVPPRYJKPCTYPA-CQSZACIVSA-N	-2	0	460.464	2.210	40	0		JEABRL
COc1cccc(C[C@H](CS(=O)(=O)[O-])Oc2ccc(CCCS(=O)(=O)[O-])cc2OC)c1O	ZINC000002036767	526077988	/nfs/dbraw/zinc/07/79/88/526077988.db2.gz	FOGYNLXERPKEGN-MRXNPFEDSA-N	-2	0	490.552	2.108	40	0		JEABRL
CC[C@@H](Sc1cc(Cl)c(C)cc1S(=O)(=O)[N-]c1nc(N)nc(N(C)C)n1)C(=O)[O-]	ZINC000006013593	554499446	/nfs/dbraw/zinc/49/94/46/554499446.db2.gz	FGPRWXULIZEMQN-SNVBAGLBSA-N	-2	0	460.969	2.238	40	0		JEABRL
Cc1cc([O-])c(C=O)c2c1C(=O)Oc1c(COC(=O)/C=C/C(=O)[O-])c(O)c(C(=O)[O-])c(C)c1O2	ZINC000004164596	194381918	/nfs/dbraw/zinc/38/19/18/194381918.db2.gz	VEGGRTFDFMUBPD-ONEGZZNKSA-N	-3	0	472.358	2.234	40	0	biogenic,in-vitro	JEABRL
CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC1	ZINC000100778240	569769741	/nfs/dbraw/zinc/76/97/41/569769741.db2.gz	KHXQTAFQKZOZIF-XWTMOSNGSA-N	-2	0	499.605	2.283	40	0		JEABRL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(Br)cc1OCC(=O)[O-]	ZINC000108149906	569858876	/nfs/dbraw/zinc/85/88/76/569858876.db2.gz	PWSDGPXWLJSLJW-LFYBBSHMSA-N	-2	0	479.239	2.176	40	0		JEABRL
Cc1ccc(S(=O)(=O)[N-]C(=O)OC/C=C\COC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000016310225	525561563	/nfs/dbraw/zinc/56/15/63/525561563.db2.gz	MFRYPJQGVKSZQS-ARJAWSKDSA-N	-2	0	482.536	2.390	40	0		JEABRL
COc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)[O-])C2=O)cc(Br)c1OCC(=O)[O-]	ZINC000009262947	555037548	/nfs/dbraw/zinc/03/75/48/555037548.db2.gz	BGEJPIRWZFBYEE-IGCGCMMHSA-N	-2	0	460.258	2.431	40	0		JEABRL
Cc1ccc(S(=O)(=O)[N-]C(=O)OCCCOC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000016310249	525562266	/nfs/dbraw/zinc/56/22/66/525562266.db2.gz	YVICYBXGWLSTEZ-UHFFFAOYSA-N	-2	0	470.525	2.224	40	0		JEABRL
Cc1cc([O-])c(C=O)c2c1C(=O)Oc1c(COC(=O)/C=C\C(=O)[O-])c(O)c(C(=O)[O-])c(C)c1O2	ZINC000009302293	555075014	/nfs/dbraw/zinc/07/50/14/555075014.db2.gz	VEGGRTFDFMUBPD-ARJAWSKDSA-N	-3	0	472.358	2.234	40	0		JEABRL
CCc1cc2c(cc1OCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])occ(-c1nc(C)cs1)c2=O	ZINC000256028183	570106763	/nfs/dbraw/zinc/10/67/63/570106763.db2.gz	XVPPRYJKPCTYPA-AWEZNQCLSA-N	-2	0	460.464	2.210	40	0		JEABRL
CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCC(=O)[O-]	ZINC000409126658	570138292	/nfs/dbraw/zinc/13/82/92/570138292.db2.gz	MECHIHGERUVFEX-VZUCSPMQSA-N	-2	0	460.258	2.432	40	0		JEABRL
O=C([O-])c1ccc(NC(=O)CSc2ncnn2CC(=O)Nc2ccc(C(=O)[O-])cc2)cc1	ZINC000016401117	556138299	/nfs/dbraw/zinc/13/82/99/556138299.db2.gz	QJPQMDCMVIBKQL-UHFFFAOYSA-N	-2	0	455.452	2.044	40	0		JEABRL
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC1	ZINC000100774329	569769581	/nfs/dbraw/zinc/76/95/81/569769581.db2.gz	XBVKXEYXICWOSC-LVEJAMMSSA-N	-2	0	499.605	2.283	40	0		JEABRL
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC1	ZINC000100775498	569769687	/nfs/dbraw/zinc/76/96/87/569769687.db2.gz	KHXQTAFQKZOZIF-MHORFTMASA-N	-2	0	499.605	2.283	40	0		JEABRL
O=C([O-])[C@@H]1CS[C@@H](c2cc(I)c([O-])c(I)c2)N1	ZINC000408737760	570030868	/nfs/dbraw/zinc/03/08/68/570030868.db2.gz	OLDKVRAQAFICGP-CBAPKCEASA-N	-2	0	477.061	2.390	40	0		JEABRL
COc1cc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])cc(I)c1OCC(=O)[O-]	ZINC000409193652	570162774	/nfs/dbraw/zinc/16/27/74/570162774.db2.gz	KURNNRALUSENLH-WZUFQYTHSA-N	-2	0	491.263	2.408	40	0		JEABRL
CC[C@H](Sc1cc(Cl)c(C)cc1S(=O)(=O)[N-]c1nc(N)nc(N(C)C)n1)C(=O)[O-]	ZINC000005729360	554493249	/nfs/dbraw/zinc/49/32/49/554493249.db2.gz	FGPRWXULIZEMQN-JTQLQIEISA-N	-2	0	460.969	2.238	40	0		JEABRL
CC(C)[C@@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000008739937	554641826	/nfs/dbraw/zinc/64/18/26/554641826.db2.gz	ICBNHSSHDCOBRH-QGTPRVQTSA-N	-2	0	462.503	2.288	40	0		JEABRL
CC(=O)Nc1ccc(S(=O)(=O)[N-]N2C(=O)/C(=C/c3ccco3)N=C2c2ccccc2)cc1C(=O)[O-]	ZINC000008893129	519731456	/nfs/dbraw/zinc/73/14/56/519731456.db2.gz	GMLMRHURFUQUGE-NDENLUEZSA-N	-2	0	494.485	2.460	40	0		JEABRL
O=C([O-])[C@H]1CS[C@H](c2cc(I)c([O-])c(I)c2)N1	ZINC000408737764	570031028	/nfs/dbraw/zinc/03/10/28/570031028.db2.gz	OLDKVRAQAFICGP-VXNVDRBHSA-N	-2	0	477.061	2.390	40	0		JEABRL
Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c32)cc1	ZINC000002243080	554110306	/nfs/dbraw/zinc/11/03/06/554110306.db2.gz	QVLDIIYDXICVCJ-UHFFFAOYSA-N	-2	0	473.506	2.148	40	0		JEABRL
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(C)(=O)=O)cc2)n1	ZINC000020046529	555617215	/nfs/dbraw/zinc/61/72/15/555617215.db2.gz	UHBUPOMVDOOIBN-UHFFFAOYSA-N	-2	0	461.525	2.210	40	0		JEABRL
Cn1c([O-])c(C(c2cccc(Cl)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000409094462	570125957	/nfs/dbraw/zinc/12/59/57/570125957.db2.gz	FLNWGGINNWCRED-UHFFFAOYSA-N	-2	0	466.972	2.465	40	0		JEABRL
CC(C)c1nc([N-]S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-]	ZINC000034049000	569639559	/nfs/dbraw/zinc/63/95/59/569639559.db2.gz	DJUKMHIJCDJSIJ-GUFYHEMZSA-N	-2	0	467.519	2.377	40	0	world	JEABRL
O=C([O-])[C@@H]1CS[C@H](c2cc(I)c([O-])c(I)c2)N1	ZINC000408737763	570030837	/nfs/dbraw/zinc/03/08/37/570030837.db2.gz	OLDKVRAQAFICGP-IONNQARKSA-N	-2	0	477.061	2.390	40	0		JEABRL
Cc1ccc(S(=O)(=O)[N-]C(=O)CCCCC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000010150772	555637266	/nfs/dbraw/zinc/63/72/66/555637266.db2.gz	IHLMLBMCDHOTGC-UHFFFAOYSA-N	-2	0	452.554	2.174	40	0		JEABRL
CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c(Br)cc1OCC(=O)[O-]	ZINC000409141339	570144749	/nfs/dbraw/zinc/14/47/49/570144749.db2.gz	VBDGLCCTQMDLAR-UUILKARUSA-N	-2	0	460.258	2.432	40	0		JEABRL