smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(C(=O)/C=C/C(=O)[O-])c(Cl)c1	ZINC000072176044	178368837	/nfs/dbraw/zinc/36/88/37/178368837.db2.gz	NAWAEHUHBJKCHL-SNAWJCMRSA-N	-1	0	224.643	2.472	1	30		BEEFRM
Cc1ccccc1C[C@@H](CS)C(=O)[O-]	ZINC000026962379	179290081	/nfs/dbraw/zinc/29/00/81/179290081.db2.gz	SUWGGMRPRFMWQQ-JTQLQIEISA-N	-1	0	210.298	2.168	1	30		BEEFRM
CC(C)(OCC(=O)[O-])[C@H]1CC=C(/C=N/O)CC1	ZINC000026842127	188282812	/nfs/dbraw/zinc/28/28/12/188282812.db2.gz	XLMQLNXUIKWDIK-JLATVTFTSA-N	-1	0	241.287	2.053	1	30		BEEFRM
C=CCOc1c(F)c([O-])c([N+](=O)[O-])c(F)c1F	ZINC000027713042	166422556	/nfs/dbraw/zinc/42/25/56/166422556.db2.gz	QKWCPFMWMYQZPV-UHFFFAOYSA-N	-1	0	249.144	2.283	1	30		BEEFRM
C[C@@H](C(=O)[O-])[C@H]1CCCC[C@@H](CS)C1=O	ZINC000013599960	175625858	/nfs/dbraw/zinc/62/58/58/175625858.db2.gz	WGECAUDWTONXKZ-HRDYMLBCSA-N	-1	0	230.329	2.012	1	30		BEEFRM
C[C@H]1CCC(N=Nc2nc(C(=O)[O-])cs2)C1	ZINC000042966394	177067389	/nfs/dbraw/zinc/06/73/89/177067389.db2.gz	DPTVXTBYPWFRBX-RXJHUVBLSA-N	-1	0	239.300	2.429	1	30		BEEFRM
Cc1cccc(C[C@H](CS)C(=O)[O-])c1	ZINC000026962414	179105471	/nfs/dbraw/zinc/10/54/71/179105471.db2.gz	MDDDMCWXIPTCBM-SNVBAGLBSA-N	-1	0	210.298	2.168	1	30		BEEFRM
CC[C@H](O)C#CC#CC=C=CCCCCC(=O)[O-]	ZINC000014502328	171553518	/nfs/dbraw/zinc/55/35/18/171553518.db2.gz	YZCDHRPWTDTXRF-NQDLBHEBSA-N	-1	0	246.306	2.120	1	30		BEEFRM
C[C@@H]1CCC(N=Nc2nc(C(=O)[O-])cs2)C1	ZINC000042966392	176056927	/nfs/dbraw/zinc/05/69/27/176056927.db2.gz	DPTVXTBYPWFRBX-CVUAEOEKSA-N	-1	0	239.300	2.429	1	30		BEEFRM
C/C(=N\NCCCC1CCCCC1)C(=O)[O-]	ZINC000029220468	187593084	/nfs/dbraw/zinc/59/30/84/187593084.db2.gz	HUYGLVGPKQTLET-GXDHUFHOSA-N	-1	0	226.320	2.397	1	30		BEEFRM
C=CCc1ccc2c(c1O)C(=O)C=C(C)C2=O	ZINC000169350639	188338379	/nfs/dbraw/zinc/33/83/79/188338379.db2.gz	GCACTZWWPFKQPJ-UHFFFAOYSA-N	-1	0	228.247	2.446	1	30		BEEFRM
C[C@H]1CCCC1N=Nc1nc(C(=O)[O-])cs1	ZINC000101872596	177069463	/nfs/dbraw/zinc/06/94/63/177069463.db2.gz	POKCKRVDAQHLEN-RXJHUVBLSA-N	-1	0	239.300	2.429	1	30		BEEFRM
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1CCC#N	ZINC000013118285	178345287	/nfs/dbraw/zinc/34/52/87/178345287.db2.gz	WPHQEBRQPSXLME-UHFFFAOYSA-N	-1	0	241.294	2.239	3	30		BEEFRM
CC(C)(OCC(=O)[O-])[C@@H]1CC=C(/C=N/O)CC1	ZINC000026842131	187254577	/nfs/dbraw/zinc/25/45/77/187254577.db2.gz	XLMQLNXUIKWDIK-SRMXYGTFSA-N	-1	0	241.287	2.053	1	30		BEEFRM
C[C@H](C(=O)[O-])[C@H]1CCCC[C@@H](CS)C1=O	ZINC000013599958	176585290	/nfs/dbraw/zinc/58/52/90/176585290.db2.gz	WGECAUDWTONXKZ-XHNCKOQMSA-N	-1	0	230.329	2.012	1	30		BEEFRM
O=C([O-])/C=C/C(=O)[C@H]1CCc2ccccc2C1	ZINC000072175302	187276496	/nfs/dbraw/zinc/27/64/96/187276496.db2.gz	GXEJMEXOJRVHSO-GUOLPTJISA-N	-1	0	230.263	2.001	1	30		BEEFRM
C[C@@H]1CCCC1N=Nc1nc(C(=O)[O-])cs1	ZINC000101872591	176062515	/nfs/dbraw/zinc/06/25/15/176062515.db2.gz	POKCKRVDAQHLEN-CVUAEOEKSA-N	-1	0	239.300	2.429	1	30		BEEFRM
Cc1cccc(C[C@@H](CS)C(=O)[O-])c1	ZINC000026962402	188282694	/nfs/dbraw/zinc/28/26/94/188282694.db2.gz	MDDDMCWXIPTCBM-JTQLQIEISA-N	-1	0	210.298	2.168	1	30		BEEFRM
C[C@@H](CS)C(=O)[C@@H]1CCCC[C@H]1C(=O)[O-]	ZINC000026575709	175764757	/nfs/dbraw/zinc/76/47/57/175764757.db2.gz	WLQOEPGGWNHJGZ-DJLDLDEBSA-N	-1	0	230.329	2.012	1	30		BEEFRM
C=C(CC)C(=O)c1ccc(OCC(=O)[O-])cc1	ZINC000169314275	187303060	/nfs/dbraw/zinc/30/30/60/187303060.db2.gz	MSXDUTYLSUYQBS-UHFFFAOYSA-N	-1	0	234.251	2.299	1	30		BEEFRM
Cc1ccccc1C[C@H](CS)C(=O)[O-]	ZINC000026962388	179292373	/nfs/dbraw/zinc/29/23/73/179292373.db2.gz	SUWGGMRPRFMWQQ-SNVBAGLBSA-N	-1	0	210.298	2.168	1	30		BEEFRM
C/C=C/C(=O)c1c(C)cc(C(=O)[O-])cc1OC	ZINC000005132776	188253651	/nfs/dbraw/zinc/25/36/51/188253651.db2.gz	OVZSCDODFBUOPL-SNAWJCMRSA-N	-1	0	234.251	2.461	1	30		BEEFRM
COc1ccccc1Nc1s[n-]c(=O)c1C#N	ZINC000040763041	175339520	/nfs/dbraw/zinc/33/95/20/175339520.db2.gz	CYZCIUAPESDFJI-UHFFFAOYSA-N	-1	0	247.279	2.473	1	30		BEEFRM
C[C@H](c1ccccc1)[C@H](CS)C(=O)[O-]	ZINC000026972348	177040723	/nfs/dbraw/zinc/04/07/23/177040723.db2.gz	VELDHFUARGRFNV-SCZZXKLOSA-N	-1	0	210.298	2.421	1	30		BEEFRM
C=C(C)[C@H]1Cc2c(cc(O)c3ccc(=O)oc23)O1	ZINC000210420015	560044172	/nfs/dbraw/zinc/04/41/72/560044172.db2.gz	ZKVAWHGWTAJAEK-LLVKDONJSA-N	-1	0	244.246	2.378	1	30	biogenic,in-vitro	BEEFRM
N#Cc1c(=O)[n-]sc1Nc1ccc(C#N)cc1	ZINC000040566847	187264528	/nfs/dbraw/zinc/26/45/28/187264528.db2.gz	SYPQRXGHZYJENE-UHFFFAOYSA-N	-1	0	242.263	2.336	1	30		BEEFRM
C/C=C(\NC(=O)CCCCCCC)C(=O)[O-]	ZINC000043322330	187605123	/nfs/dbraw/zinc/60/51/23/187605123.db2.gz	OOXHCIOTUVKGOX-WMZJFQQLSA-N	-1	0	227.304	2.452	1	30		BEEFRM
CCCCCCC[C@H]1C[C@@H](C(=O)[O-])C(=O)O1	ZINC000095618115	571797617	/nfs/dbraw/zinc/79/76/17/571797617.db2.gz	FCCIDBCBPCNABK-UWVGGRQHSA-N	-1	0	228.288	2.363	1	30	endogenous,in-man	BEEFRM
C/C(=N\OCC(=O)[O-])c1ccc(Cl)c(C)c1	ZINC000169344777	187815809	/nfs/dbraw/zinc/81/58/09/187815809.db2.gz	AATFUZAWLLQJLB-MDWZMJQESA-N	-1	0	241.674	2.474	1	30		BEEFRM
C[C@H](c1ccccc1)[C@@H](CS)C(=O)[O-]	ZINC000026972332	177039601	/nfs/dbraw/zinc/03/96/01/177039601.db2.gz	VELDHFUARGRFNV-PSASIEDQSA-N	-1	0	210.298	2.421	1	30		BEEFRM
Cc1cccc(C[C@H](CS)C(=O)[O-])c1C	ZINC000026962369	179105951	/nfs/dbraw/zinc/10/59/51/179105951.db2.gz	LFOJGJAKJSHZSB-LLVKDONJSA-N	-1	0	224.325	2.477	1	30		BEEFRM
Cc1cccc([O-])c1C(=O)C1=CCN2CCC[C@@H]12	ZINC000049089354	179160338	/nfs/dbraw/zinc/16/03/38/179160338.db2.gz	ASMSNIHFROSTMQ-LBPRGKRZSA-N	-1	0	243.306	2.288	1	30		BEEFRM
C=CCCCC(=O)c1c([O-])cc(C)oc1=O	ZINC000095583123	188146997	/nfs/dbraw/zinc/14/69/97/188146997.db2.gz	OKGZXDRJHOUDOI-UHFFFAOYSA-N	-1	0	222.240	2.193	1	30		BEEFRM
CCCC[C@@H]1c2ccccc2C(=O)N([O-])C1=O	ZINC000066073949	169012932	/nfs/dbraw/zinc/01/29/32/169012932.db2.gz	BBPBLBVUNCRRCO-SNVBAGLBSA-N	-1	0	233.267	2.332	1	30		BEEFRM
COc1ccc(/C=C/C(C)=N/OCC(=O)[O-])cc1	ZINC000049784968	175047548	/nfs/dbraw/zinc/04/75/48/175047548.db2.gz	JDGUDTALBACWHD-HZHMOWFVSA-N	-1	0	249.266	2.186	1	30		BEEFRM
CCCCCCC[C@@H]1C[C@@H](C(=O)[O-])C(=O)O1	ZINC000095618114	571797496	/nfs/dbraw/zinc/79/74/96/571797496.db2.gz	FCCIDBCBPCNABK-ZJUUUORDSA-N	-1	0	228.288	2.363	1	30	endogenous,in-man	BEEFRM
C=C1C=C(CCC(=O)[O-])C(=O)O[C@@H]1/C=C/C=C\C	ZINC000033807513	187372158	/nfs/dbraw/zinc/37/21/58/187372158.db2.gz	XMBYWWHLSMXSPA-MKJOOVGUSA-N	-1	0	248.278	2.392	1	30		BEEFRM
O=C([O-])[C@@H](Cc1ccccc1)SCCS	ZINC000027647455	182501199	/nfs/dbraw/zinc/50/11/99/182501199.db2.gz	BGFAVYMVEFXEGQ-SNVBAGLBSA-N	-1	0	242.365	2.345	1	30		BEEFRM
C[C@@H](c1ccccc1)[C@@H](CS)C(=O)[O-]	ZINC000026972340	176023088	/nfs/dbraw/zinc/02/30/88/176023088.db2.gz	VELDHFUARGRFNV-WCBMZHEXSA-N	-1	0	210.298	2.421	1	30		BEEFRM
C/C=C/C#CC(=O)c1ccc(/C=C\C(=O)[O-])o1	ZINC000014884871	571727059	/nfs/dbraw/zinc/72/70/59/571727059.db2.gz	DMVOIMZYBMLJHN-XKURDXHJSA-N	-1	0	230.219	2.140	1	30	endogenous,in-man	BEEFRM
C=C1C=C(CCC(=O)[O-])C(=O)O[C@H]1/C=C/C=C\C	ZINC000084723860	188098300	/nfs/dbraw/zinc/09/83/00/188098300.db2.gz	XMBYWWHLSMXSPA-JXRSPXKRSA-N	-1	0	248.278	2.392	1	30		BEEFRM
COc1cccc(Nc2s[n-]c(=O)c2C#N)c1	ZINC000040566864	175280997	/nfs/dbraw/zinc/28/09/97/175280997.db2.gz	RUXLXXCDHPCJRU-UHFFFAOYSA-N	-1	0	247.279	2.473	1	30		BEEFRM
C=C1CC[C@H]2[C@H](C)CC[C@@H](C(=O)[O-])[C@H]2[C@@H]1O	ZINC000095913916	560056264	/nfs/dbraw/zinc/05/62/64/560056264.db2.gz	XACYWOIFXCHTPH-BRANHHFCSA-N	-1	0	224.300	2.060	1	30	biogenic,in-vitro	BEEFRM
C=CCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)[O-]	ZINC000026022143	188060201	/nfs/dbraw/zinc/06/02/01/188060201.db2.gz	XHXHNPYDIZYUSZ-SBMLRHLQSA-N	-1	0	237.299	2.083	1	30		BEEFRM
N#Cc1c(=N)sc([S-])c2c1CCCC2	ZINC000100381906	181079483	/nfs/dbraw/zinc/07/94/83/181079483.db2.gz	ONYXPBDDYBQXGL-UHFFFAOYSA-N	-1	0	222.338	2.267	1	30		BEEFRM
COc1ccccc1C(=O)C1=C([O-])CCCC1=O	ZINC000100826208	175319699	/nfs/dbraw/zinc/31/96/99/175319699.db2.gz	AMTIZMNOYSJBHY-UHFFFAOYSA-N	-1	0	246.262	2.286	1	30		BEEFRM
COC(=O)c1ccc([O-])c(C(=O)C=C(C)C)c1	ZINC000014489183	560221806	/nfs/dbraw/zinc/22/18/06/560221806.db2.gz	MYNYNZOFYYKQDQ-UHFFFAOYSA-N	-1	0	234.251	2.328	1	30	biogenic,in-vitro	BEEFRM
CC(/C=C/c1ccccc1)=N\OCC(=O)[O-]	ZINC000049784870	188125592	/nfs/dbraw/zinc/12/55/92/188125592.db2.gz	KOAXWJZNXOBRMW-AWGJLQHSSA-N	-1	0	219.240	2.177	1	30		BEEFRM
COc1ccc(Nc2s[n-]c(=O)c2C#N)cc1	ZINC000040764101	188475026	/nfs/dbraw/zinc/47/50/26/188475026.db2.gz	DFPDZNDCCOOZOD-UHFFFAOYSA-N	-1	0	247.279	2.473	1	30		BEEFRM
N#Cc1c2c(c3[n-]ncn3c1=S)CCCC2	ZINC000102824501	181079355	/nfs/dbraw/zinc/07/93/55/181079355.db2.gz	CKVBJBVMXJZCDO-UHFFFAOYSA-N	-1	0	230.296	2.142	1	30		BEEFRM
C[C@@H](c1ccccc1)[C@H](CS)C(=O)[O-]	ZINC000026972356	176022798	/nfs/dbraw/zinc/02/27/98/176022798.db2.gz	VELDHFUARGRFNV-WPRPVWTQSA-N	-1	0	210.298	2.421	1	30		BEEFRM
CCCCCCC[C@H]1C[C@H](C(=O)[O-])C(=O)O1	ZINC000095618113	571797535	/nfs/dbraw/zinc/79/75/35/571797535.db2.gz	FCCIDBCBPCNABK-VHSXEESVSA-N	-1	0	228.288	2.363	1	30	endogenous,in-man	BEEFRM
CC1=CC(=O)C(=C([O-])c2ccccc2)C1=O	ZINC000100487050	168090645	/nfs/dbraw/zinc/09/06/45/168090645.db2.gz	WJVJLHODFNMPPO-ACCUITESSA-N	-1	0	214.220	2.054	1	30		BEEFRM
CCCCCCC[C@@H]1C[C@H](C(=O)[O-])C(=O)O1	ZINC000095618112	571797260	/nfs/dbraw/zinc/79/72/60/571797260.db2.gz	FCCIDBCBPCNABK-NXEZZACHSA-N	-1	0	228.288	2.363	1	30	endogenous,in-man	BEEFRM