smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN1C(=O)/C(=C/c2ccc(F)cc2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000008227365	204322612	/nfs/dbraw/zinc/32/26/12/204322612.db2.gz	CDVKHEIIWOJPOR-LCUCDLPVSA-N	-1	0	370.405	4.148	10	30		FIEERM
CCN1C(=O)/C(=C/c2ccc(F)cc2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000008654220	204337657	/nfs/dbraw/zinc/33/76/57/204337657.db2.gz	QCTHQSRFQADWJO-STCVOBJUSA-N	-1	0	370.405	4.148	10	30		FIEERM
Cc1c(C(=O)[O-])ccc2c1N[C@H](c1ccc(OCC#N)cc1)[C@H]1CC=C[C@H]21	ZINC000005015039	206239681	/nfs/dbraw/zinc/23/96/81/206239681.db2.gz	NIVDEQFZMCZBLY-BBTUJRGHSA-N	-1	0	360.413	4.422	10	30		FIEERM
C=C(C)C[C@@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000675079042	571272819	/nfs/dbraw/zinc/27/28/19/571272819.db2.gz	POCZYEOLBAWJKU-HNNXBMFYSA-N	-1	0	365.429	4.335	10	30		FIEERM
C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N)C(=O)[O-]	ZINC000005529986	204213976	/nfs/dbraw/zinc/21/39/76/204213976.db2.gz	BSZDRQRELMNQOH-SECBINFHSA-N	-1	0	352.337	4.204	10	30		FIEERM
O=C([O-])c1cc(NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)ccc1Cl	ZINC000004921122	204176904	/nfs/dbraw/zinc/17/69/04/204176904.db2.gz	VGMQYBCPUZPVCZ-REZTVBANSA-N	-1	0	354.149	4.046	10	30		FIEERM
N/C(=N/O)c1ccc(Sc2cccc(Br)c2)cc1Cl	ZINC000104173629	206236620	/nfs/dbraw/zinc/23/66/20/206236620.db2.gz	BISDCPKECIFKRD-UHFFFAOYSA-N	-1	0	357.660	4.348	10	30		FIEERM
C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)[O-])[C@H]1CCC1=C[C@H](OC)OC1=O	ZINC000038307461	206336482	/nfs/dbraw/zinc/33/64/82/206336482.db2.gz	OREKSZUASHFFQA-RMEVAOCFSA-N	-1	0	362.466	4.086	10	30		FIEERM
CCN1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)S/C1=N\c1ccccc1	ZINC000004660324	204153236	/nfs/dbraw/zinc/15/32/36/204153236.db2.gz	LKRTYQYRYYIYAJ-DSJJYHEDSA-N	-1	0	352.415	4.009	10	30		FIEERM
Cc1c(C(=O)[O-])ccc2c1N[C@H](c1ccc(OCC#N)cc1)[C@H]1CC=C[C@@H]21	ZINC000169325496	206251094	/nfs/dbraw/zinc/25/10/94/206251094.db2.gz	NIVDEQFZMCZBLY-LVCYWYKZSA-N	-1	0	360.413	4.422	10	30		FIEERM
CCN1C(=O)/C(=C/c2cccs2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000016932166	204644355	/nfs/dbraw/zinc/64/43/55/204644355.db2.gz	WKRYJXCBZKHVLQ-GVXDGLBUSA-N	-1	0	358.444	4.070	10	30		FIEERM
O=C([O-])c1ccc(/N=C2/NC(=O)/C(=C/c3cccc4ccccc34)S2)cc1	ZINC000016936528	204643774	/nfs/dbraw/zinc/64/37/74/204643774.db2.gz	CANQHTBDQOULMV-PDGQHHTCSA-N	-1	0	374.421	4.430	10	30		FIEERM
CN(C)c1oc(/C=N\c2ccc(Cl)c(C(=O)[O-])c2)cc1Br	ZINC000039127218	205044848	/nfs/dbraw/zinc/04/48/48/205044848.db2.gz	AVIVOFVFXJCCDM-IDUWFGFVSA-N	-1	0	371.618	4.210	10	30		FIEERM
CC(=N\c1ccc(Br)cc1)/C(=N/[O-])C(=O)Nc1ccccc1	ZINC000100676770	209216599	/nfs/dbraw/zinc/21/65/99/209216599.db2.gz	JNEZNNSSJXECHT-USYSLJQJSA-N	-1	0	360.211	4.010	10	30		FIEERM
O=C(Nc1ccccc1)c1ccccc1/N=C\c1cc([N+](=O)[O-])ccc1[O-]	ZINC000083327991	208307071	/nfs/dbraw/zinc/30/70/71/208307071.db2.gz	DZOYKSXPGHEGRD-BKUYFWCQSA-N	-1	0	361.357	4.303	10	30		FIEERM
CCN1C(=O)/C(=C/c2ccc(C)cc2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000008227362	207225407	/nfs/dbraw/zinc/22/54/07/207225407.db2.gz	LKHNPEYNIBVAIP-RRZDCZAYSA-N	-1	0	366.442	4.317	10	30		FIEERM
CCCOc1ccc(C=NNc2nnc3c4cc(C)ccc4nc-3[n-]2)cc1	ZINC000064981242	208628144	/nfs/dbraw/zinc/62/81/44/208628144.db2.gz	KBCFHWYIYPFNDJ-CIAFOILYSA-N	-1	0	360.421	4.049	10	30		FIEERM
C=CC(C)(C)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(OC)cc3)oc1-2	ZINC000005950746	560203974	/nfs/dbraw/zinc/20/39/74/560203974.db2.gz	ZETKATWNOCCPNF-UHFFFAOYSA-N	-1	0	368.385	4.049	10	30	in-vitro	FIEERM
O=C([O-])/C(Cl)=C(Cl)/C=N\c1ccc(Oc2ccc(F)cc2)nc1	ZINC000036533729	208164405	/nfs/dbraw/zinc/16/44/05/208164405.db2.gz	MEGFHEOSAVXXKS-XPJQBWOQSA-N	-1	0	355.152	4.489	10	30		FIEERM
Cc1ccc(N=C(CC(=O)c2ccccc2)C(=O)[O-])cc1Br	ZINC000033296909	263395532	/nfs/dbraw/zinc/39/55/32/263395532.db2.gz	GFGAGWFQMWVVMU-GDNBJRDFSA-N	-1	0	360.207	4.021	10	30		FIEERM
CCCCCCCCCCCC[C@H](C[N+](C)(C)C)OP(=O)([O-])[O-]	ZINC000095803181	717140214	/nfs/dbraw/zinc/14/02/14/717140214.db2.gz	JIEKULUKSDKCJM-QGZVFWFLSA-O	-1	0	352.476	4.482	10	30		FIEERM
COc1cc(/C=C\C(=O)c2cc(Cl)c(C)cc2[O-])cc(OC)c1OC	ZINC000033643250	208095597	/nfs/dbraw/zinc/09/55/97/208095597.db2.gz	NWALRILOGURVOS-WAYWQWQTSA-N	-1	0	362.809	4.276	10	30		FIEERM
Cc1sc(NC(=O)/C=C\C(=O)[O-])c(C#N)c1-c1ccc(C(C)C)cc1	ZINC000034888386	208112874	/nfs/dbraw/zinc/11/28/74/208112874.db2.gz	CCTYKOMIXWSOIA-HJWRWDBZSA-N	-1	0	354.431	4.298	10	30		FIEERM
Cc1ccc(NC(=S)N/N=C\c2cc(Cl)cc(Cl)c2[O-])cc1	ZINC000095938518	209086704	/nfs/dbraw/zinc/08/67/04/209086704.db2.gz	KBSHBHNOGFHWMS-LSCVHKIXSA-N	-1	0	354.262	4.328	10	30		FIEERM
C=C(Cl)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000536949361	571208276	/nfs/dbraw/zinc/20/82/76/571208276.db2.gz	GSTLADHJUCJPFT-GOSISDBHSA-N	-1	0	371.820	4.121	10	30		FIEERM
C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)[O-])[C@H]1CCC1=C[C@@H](OC)OC1=O	ZINC000038307462	209621610	/nfs/dbraw/zinc/62/16/10/209621610.db2.gz	OREKSZUASHFFQA-DNJKFYBTSA-N	-1	0	362.466	4.086	10	30		FIEERM
CCN1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(F)cc1	ZINC000101754023	209228670	/nfs/dbraw/zinc/22/86/70/209228670.db2.gz	YNGOGOMEIVRRLM-LCUCDLPVSA-N	-1	0	370.405	4.148	10	30		FIEERM
CN1C(=O)/C(=C/C=C/c2ccccc2)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000100939625	209219914	/nfs/dbraw/zinc/21/99/14/209219914.db2.gz	GUNWKUNLKQYPRD-KWXXJVKTSA-N	-1	0	364.426	4.175	10	30		FIEERM
Cc1c(C(=O)[O-])ccc2c1N[C@H](c1ccc(OCC#N)cc1)[C@@H]1CC=C[C@@H]21	ZINC000111441537	209332604	/nfs/dbraw/zinc/33/26/04/209332604.db2.gz	NIVDEQFZMCZBLY-DBXWQHBBSA-N	-1	0	360.413	4.422	10	30		FIEERM
O=C([O-])/C(Cl)=C(Cl)\C=N/c1ccc(Oc2ccc(F)cc2)nc1	ZINC000100292503	209211303	/nfs/dbraw/zinc/21/13/03/209211303.db2.gz	MEGFHEOSAVXXKS-YFYFKHNMSA-N	-1	0	355.152	4.489	10	30		FIEERM
CC(=C\c1ccccc1)/C=C1\S/C(=N\c2ccc(C(=O)[O-])cc2)NC1=O	ZINC000016936538	207603814	/nfs/dbraw/zinc/60/38/14/207603814.db2.gz	PKDRZQFEUDBBSQ-YMGXUNRSSA-N	-1	0	364.426	4.223	10	30		FIEERM
CC(C)=CCC1=C([O-])C(C(=O)CC(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O	ZINC000100151008	571802707	/nfs/dbraw/zinc/80/27/07/571802707.db2.gz	RMFGNMMNUZWCRZ-NRFANRHFSA-N	-1	0	362.466	4.252	10	30	endogenous,in-man	FIEERM
C[C@H](Nc1cnn(-c2ncccc2C#N)c1)c1ccc(Cl)c(Cl)c1[O-]	ZINC000185997498	1095405705	/nfs/dbraw/zinc/40/57/05/1095405705.db2.gz	GYRRESUDAIOXEH-JTQLQIEISA-N	-1	0	374.231	4.324	10	30		FIEERM
CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000016932103	211171394	/nfs/dbraw/zinc/17/13/94/211171394.db2.gz	IHYDUKKZIIRQDA-LCUCDLPVSA-N	-1	0	370.405	4.148	10	30		FIEERM
CCN1C(=O)/C(=C/c2ccc(C)cc2)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000100938029	222257751	/nfs/dbraw/zinc/25/77/51/222257751.db2.gz	DHDVCUOFCSFAHZ-YBLIXAOFSA-N	-1	0	366.442	4.317	10	30		FIEERM
CN1C(=O)/C(=C/c2cccc(Cl)c2)S/C1=N\c1ccccc1C(=O)[O-]	ZINC000016934127	211174131	/nfs/dbraw/zinc/17/41/31/211174131.db2.gz	KXXDIJCBPSOZIN-IRPUWQMBSA-N	-1	0	372.833	4.272	10	30		FIEERM
CCc1ccc(/C=C2\S/C(=N\c3ccccc3C(=O)[O-])N(C)C2=O)cc1	ZINC000016934065	211173613	/nfs/dbraw/zinc/17/36/13/211173613.db2.gz	PGMKLKYDEHNDJL-RRZDCZAYSA-N	-1	0	366.442	4.181	10	30		FIEERM
CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\c1ccccc1C(=O)[O-]	ZINC000016931882	211171937	/nfs/dbraw/zinc/17/19/37/211171937.db2.gz	YZJGYFQVFHMDSG-LCUCDLPVSA-N	-1	0	370.405	4.148	10	30		FIEERM
CCCCOc1ccccc1C=NNc1nnc2c3cc(C)ccc3nc-2[n-]1	ZINC000064981636	520910885	/nfs/dbraw/zinc/91/08/85/520910885.db2.gz	GQRWBTMTOOVPDM-LPYMAVHISA-N	-1	0	374.448	4.439	10	30		FIEERM
Cc1cc(C)c(CSc2nnc([N-][NH+]=Cc3ccccc3)[n-]2)c(C)c1	ZINC000006255214	524275259	/nfs/dbraw/zinc/27/52/59/524275259.db2.gz	ZQCYNSPMESXSBQ-RGVLZGJSSA-N	-1	0	351.479	4.468	10	30		FIEERM
O=S(=O)(Nc1ccc(F)cc1)c1ccc(/N=C/c2ccc(O)cc2)cc1	ZINC000100046140	222232923	/nfs/dbraw/zinc/23/29/23/222232923.db2.gz	KRENHWYPKYNNCH-FYJGNVAPSA-N	-1	0	370.405	4.083	10	30		FIEERM
O=C([O-])/C(Cl)=C(\Cl)C=Nc1ccc(Oc2ccc(F)cc2)nc1	ZINC000255004072	527543151	/nfs/dbraw/zinc/54/31/51/527543151.db2.gz	MEGFHEOSAVXXKS-JKJYPGQESA-N	-1	0	355.152	4.489	10	30		FIEERM
C=C(C)C[C@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000675079137	571272809	/nfs/dbraw/zinc/27/28/09/571272809.db2.gz	POCZYEOLBAWJKU-OAHLLOKOSA-N	-1	0	365.429	4.335	10	30		FIEERM
CCCCOc1ccccc1N=C(CC(=O)c1ccc(C)cc1)C(=O)[O-]	ZINC000034798434	520911077	/nfs/dbraw/zinc/91/10/77/520911077.db2.gz	MOMAVBDWZFQOLR-JXAWBTAJSA-N	-1	0	353.418	4.437	10	30		FIEERM
CN1C(=O)/C(=C/c2ccccc2Cl)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000016934400	211173979	/nfs/dbraw/zinc/17/39/79/211173979.db2.gz	VIULUNMHHNXGGT-IRPUWQMBSA-N	-1	0	372.833	4.272	10	30		FIEERM
C=CCN1C(=O)/C(=C/c2ccc(C)o2)S/C1=N\c1ccccc1C(=O)[O-]	ZINC000016928709	211171570	/nfs/dbraw/zinc/17/15/70/211171570.db2.gz	HQNWCFOQNXZWDW-CMLHKUKGSA-N	-1	0	368.414	4.076	10	30		FIEERM
C=CCN1C(=O)/C(=C/c2ccccc2)S/C1=N\c1ccccc1C(=O)[O-]	ZINC000016928524	211171136	/nfs/dbraw/zinc/17/11/36/211171136.db2.gz	JZHHZTHLRBAXCM-GERRWAMXSA-N	-1	0	364.426	4.175	10	30		FIEERM
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1sc2c(c1C#N)CCCC2	ZINC000103607012	222339951	/nfs/dbraw/zinc/33/99/51/222339951.db2.gz	LGZJEFBTGRMYDM-BFQBXFRASA-N	-1	0	363.446	4.374	10	30		FIEERM
CCCCCCCCCCCC[C@@H](C[N+](C)(C)C)OP(=O)([O-])[O-]	ZINC000095803180	717140113	/nfs/dbraw/zinc/14/01/13/717140113.db2.gz	JIEKULUKSDKCJM-KRWDZBQOSA-O	-1	0	352.476	4.482	10	30		FIEERM
N#Cc1c(=O)[n-]c(-c2ccccc2)cc1-c1ccc(Br)cc1	ZINC000013920093	220099024	/nfs/dbraw/zinc/09/90/24/220099024.db2.gz	UMXSXJKCJOOHDF-UHFFFAOYSA-N	-1	0	351.203	4.343	10	30		FIEERM
C=CCN1C(=O)/C(=C/c2cccs2)S/C1=N\c1ccccc1C(=O)[O-]	ZINC000016928713	220196900	/nfs/dbraw/zinc/19/69/00/220196900.db2.gz	VTZJPUJOYILCPJ-WWZTWJSKSA-N	-1	0	370.455	4.236	10	30		FIEERM
CN1C(=O)/C(=C/C=C/c2ccccc2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000008377432	219861284	/nfs/dbraw/zinc/86/12/84/219861284.db2.gz	GRUSIIPEISKQBL-GEARCKQQSA-N	-1	0	364.426	4.175	10	30		FIEERM
CN1C(=O)/C(=C/c2cccc(Cl)c2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000016934397	220196620	/nfs/dbraw/zinc/19/66/20/220196620.db2.gz	IFXCFZWATICKBB-IRPUWQMBSA-N	-1	0	372.833	4.272	10	30		FIEERM
C=C(Cl)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000536949362	571208238	/nfs/dbraw/zinc/20/82/38/571208238.db2.gz	GSTLADHJUCJPFT-SFHVURJKSA-N	-1	0	371.820	4.121	10	30		FIEERM
COc1ccc(Br)cc1/C=C/C(=O)c1c([O-])cccc1OC	ZINC000096923903	222139769	/nfs/dbraw/zinc/13/97/69/222139769.db2.gz	PHAPNOWKHXHEBD-SOFGYWHQSA-N	-1	0	363.207	4.068	10	30		FIEERM
C=CC(C)(C)c1c([O-])cc(O)c2c1oc(-c1ccccc1)c(OC)c2=O	ZINC000005950749	560203934	/nfs/dbraw/zinc/20/39/34/560203934.db2.gz	AFLRJCXCYQMRGE-UHFFFAOYSA-N	-1	0	352.386	4.343	10	30	in-vitro	FIEERM
C[C@@H](Nc1cnn(-c2ncccc2C#N)c1)c1ccc(Cl)c(Cl)c1[O-]	ZINC000185997511	1095405523	/nfs/dbraw/zinc/40/55/23/1095405523.db2.gz	GYRRESUDAIOXEH-SNVBAGLBSA-N	-1	0	374.231	4.324	10	30		FIEERM
CCc1ccc(/C=C2\S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1	ZINC000016934354	220197230	/nfs/dbraw/zinc/19/72/30/220197230.db2.gz	SYRRIKKBSXHFDF-RRZDCZAYSA-N	-1	0	366.442	4.181	10	30		FIEERM
O=C([O-])/C=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000144174417	571270207	/nfs/dbraw/zinc/27/02/07/571270207.db2.gz	BKOBFLVYTXYFQZ-UPHRSURJSA-N	-1	0	358.078	4.028	10	30	in-vitro	FIEERM
COc1ccc(Oc2ccc(/N=C\C(Cl)=C(\Cl)C(=O)[O-])cn2)cc1	ZINC000100292508	222240645	/nfs/dbraw/zinc/24/06/45/222240645.db2.gz	WXNQMVWOXVTWIR-JRZQGOOOSA-N	-1	0	367.188	4.359	10	30		FIEERM
CN1C(=O)/C(=C/C=C/c2ccccc2)S/C1=N\c1ccccc1C(=O)[O-]	ZINC000016934162	220197251	/nfs/dbraw/zinc/19/72/51/220197251.db2.gz	IJIDTQYDMXLGEV-SZYCVPOSSA-N	-1	0	364.426	4.175	10	30		FIEERM
CCN1C(=O)/C(=C/c2cccc(C)c2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000016932054	220197525	/nfs/dbraw/zinc/19/75/25/220197525.db2.gz	PCGUGFATJDFLIE-RRZDCZAYSA-N	-1	0	366.442	4.317	10	30		FIEERM
CN1C(=O)/C(=C\c2ccc(Cl)cc2)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000033293548	571084469	/nfs/dbraw/zinc/08/44/69/571084469.db2.gz	JMTPMAALMKCZGK-BNLFLZSFSA-N	-1	0	372.833	4.272	10	30		FIEERM
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1sc2c(c1C#N)CCCC2	ZINC000103607016	222339636	/nfs/dbraw/zinc/33/96/36/222339636.db2.gz	LGZJEFBTGRMYDM-SIUCFOQUSA-N	-1	0	363.446	4.374	10	30		FIEERM
CCN1C(=O)/C(=C/c2ccccc2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000101607317	222279378	/nfs/dbraw/zinc/27/93/78/222279378.db2.gz	BRXYFLCMENZGEC-ZZCYQEOYSA-N	-1	0	352.415	4.009	10	30		FIEERM
O=C([O-])/C(Cl)=C(/Cl)C=Nc1ccc(Oc2ccc(F)cc2)nc1	ZINC000255004073	527542559	/nfs/dbraw/zinc/54/25/59/527542559.db2.gz	MEGFHEOSAVXXKS-UPOZCEBXSA-N	-1	0	355.152	4.489	10	30		FIEERM
CCN1C(=O)/C(=C/c2ccc(F)cc2)S/C1=N\c1ccccc1C(=O)[O-]	ZINC000016931890	220197543	/nfs/dbraw/zinc/19/75/43/220197543.db2.gz	CBLUGDWSGIFLAZ-LCUCDLPVSA-N	-1	0	370.405	4.148	10	30		FIEERM