smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)C2=O)cc1	ZINC000408739926	557805625	/nfs/dbraw/zinc/80/56/25/557805625.db2.gz	GSOVXKYUNQVKJJ-NTUHNPAUSA-N	-1	1	413.342	1.984	40	10		HDCBMM
COC(=O)COc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1Cl	ZINC000408908459	560652730	/nfs/dbraw/zinc/65/27/30/560652730.db2.gz	CPTDKSWZDXMQRF-FPYGCLRLSA-N	-1	1	403.243	1.802	40	10		HDCBMM
CCN1C(=O)/C(=C/c2cn(CC(=O)NCCOC)c3ccccc23)C(=O)[N-]C1=S	ZINC000006630139	560744585	/nfs/dbraw/zinc/74/45/85/560744585.db2.gz	OPEHOUVYKODUBB-XNTDXEJSSA-N	-1	1	414.487	1.051	40	10		HDCBMM
O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Br)c(Sc2ncccn2)o1	ZINC000409092574	560674451	/nfs/dbraw/zinc/67/44/51/560674451.db2.gz	XBWAVDGENUOJLM-UHFFFAOYSA-N	-1	1	411.262	1.898	40	10		HDCBMM
Cc1n[nH]c(SC(=Cc2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)C(=O)[O-])n1	ZINC000409191250	560689364	/nfs/dbraw/zinc/68/93/64/560689364.db2.gz	FIESCJMRFDTALU-XNTDXEJSSA-N	-1	1	404.452	1.991	40	10		HDCBMM
COc1ccc(NC(=O)COc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2)cc1	ZINC000199281457	569361326	/nfs/dbraw/zinc/36/13/26/569361326.db2.gz	CWQHIGFGAZOTAL-UHFFFAOYSA-N	-1	1	411.439	1.627	40	10		HDCBMM
Cc1ccc(NC(=O)COC(=O)c2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2)cc1	ZINC000409209403	560693337	/nfs/dbraw/zinc/69/33/37/560693337.db2.gz	FGDVTIZHEJLAIL-UHFFFAOYSA-N	-1	1	423.450	1.705	40	10		HDCBMM
CCOC(=O)COc1cc(Cl)c(C=C2C(=O)[N-]C(=S)NC2=O)cc1OCC	ZINC000002799772	568932374	/nfs/dbraw/zinc/93/23/74/568932374.db2.gz	SJGICSXKIDVHPX-UHFFFAOYSA-N	-1	1	412.851	1.595	40	10		HDCBMM
COc1ccc(NC(=O)COc2cccc(C=C3C(=O)[N-]C(=S)NC3=O)c2)cc1	ZINC000107650028	569352788	/nfs/dbraw/zinc/35/27/88/569352788.db2.gz	VXKULLZADNBXQN-UHFFFAOYSA-N	-1	1	411.439	1.627	40	10		HDCBMM
CCOc1cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)ccc1OCC(=O)[O-]	ZINC000015013940	558701364	/nfs/dbraw/zinc/70/13/64/558701364.db2.gz	FZXKKSGIQNWGCP-ZROIWOOFSA-N	-1	1	402.403	1.953	40	10		HDCBMM
COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1N1C(=O)CCC1=O	ZINC000224403420	568580386	/nfs/dbraw/zinc/58/03/86/568580386.db2.gz	OMWOHLCSTTZVQM-UHFFFAOYSA-N	-1	1	404.400	1.878	40	10		HDCBMM
Cc1c(C)c(N2C(=O)[N-]C(=O)C(=CN3CCN(C)CC3)C2=O)ccc1Br	ZINC000408533054	557316139	/nfs/dbraw/zinc/31/61/39/557316139.db2.gz	NZJUOLGRQGXFAX-JLHYYAGUSA-N	-1	1	421.295	1.780	40	10		HDCBMM
Cc1ccc(S(=O)(=O)Oc2cccc(C=C3C(=O)[N-]C(=S)NC3=O)c2)cc1	ZINC000408752207	557816124	/nfs/dbraw/zinc/81/61/24/557816124.db2.gz	CDNKIRYVMKYWGA-UHFFFAOYSA-N	-1	1	402.453	1.677	40	10		HDCBMM
Cc1nnc(Sc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2[N+](=O)[O-])s1	ZINC000408989515	560662073	/nfs/dbraw/zinc/66/20/73/560662073.db2.gz	HYXVMMJXPUEADS-UHFFFAOYSA-N	-1	1	407.458	1.820	40	10		HDCBMM
COC(=O)c1ccc(Cn2cc(C=C3C(=O)[N-]C(=S)NC3=O)c3ccccc32)o1	ZINC000409394141	560719630	/nfs/dbraw/zinc/71/96/30/560719630.db2.gz	WGOVGQODFLIJAZ-UHFFFAOYSA-N	-1	1	409.423	1.984	40	10		HDCBMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCC(=O)Nc1ccccc1	ZINC000002750807	568931760	/nfs/dbraw/zinc/93/17/60/568931760.db2.gz	MSYXGAKOUNNMFK-UHFFFAOYSA-N	-1	1	411.439	1.627	40	10		HDCBMM
Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12	ZINC000208195521	568443632	/nfs/dbraw/zinc/44/36/32/568443632.db2.gz	BOQVKKOXJFFZMT-UONOGXRCSA-N	-1	1	422.437	1.863	40	10		HDCBMM
COc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1Br	ZINC000059426351	568706369	/nfs/dbraw/zinc/70/63/69/568706369.db2.gz	GBOBECIFZRHLEH-UHFFFAOYSA-N	-1	1	404.014	1.970	40	10		HDCBMM
COc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1Br	ZINC000059426351	568706372	/nfs/dbraw/zinc/70/63/72/568706372.db2.gz	GBOBECIFZRHLEH-UHFFFAOYSA-N	-1	1	404.014	1.970	40	10		HDCBMM
COC(=O)COc1ccc(Br)cc1C=C1C(=O)[N-]C(=S)N(C)C1=O	ZINC000408915505	560654157	/nfs/dbraw/zinc/65/41/57/560654157.db2.gz	WNXJHQWUVQMKEO-UXBLZVDNSA-N	-1	1	413.249	1.257	40	10		HDCBMM
COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=C2C(=O)[N-]C(=S)NC2=O)c1C	ZINC000408993449	560663022	/nfs/dbraw/zinc/66/30/22/560663022.db2.gz	DAVKRGJUNSENGL-UHFFFAOYSA-N	-1	1	400.416	1.925	40	10		HDCBMM
Cc1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000408996563	560662743	/nfs/dbraw/zinc/66/27/43/560662743.db2.gz	IUJBPVLXBQWIIS-UHFFFAOYSA-N	-1	1	416.375	1.220	40	10		HDCBMM
CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(Cl)c1OCC(=O)OC	ZINC000006537326	557706950	/nfs/dbraw/zinc/70/69/50/557706950.db2.gz	KHQJFNHYGJCDBE-BJMVGYQFSA-N	-1	1	412.851	1.547	40	10		HDCBMM
COc1ccc(NC(=O)COc2ccccc2C=C2C(=O)[N-]C(=S)NC2=O)cc1	ZINC000409377181	560717919	/nfs/dbraw/zinc/71/79/19/560717919.db2.gz	GPOCHYNHOPEQLG-UHFFFAOYSA-N	-1	1	411.439	1.627	40	10		HDCBMM
COc1ccccc1NC(=O)COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1	ZINC000409004446	560664175	/nfs/dbraw/zinc/66/41/75/560664175.db2.gz	AANIEJFZDIYPJC-UHFFFAOYSA-N	-1	1	411.439	1.627	40	10		HDCBMM
COc1ccccc1NC(=O)COc1cccc(C=C2C(=O)[N-]C(=S)NC2=O)c1	ZINC000409369341	560716637	/nfs/dbraw/zinc/71/66/37/560716637.db2.gz	BCNZSUUEXNRSDT-UHFFFAOYSA-N	-1	1	411.439	1.627	40	10		HDCBMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)N1CCOCC1	ZINC000040942137	559133807	/nfs/dbraw/zinc/13/38/07/559133807.db2.gz	YPELGFWNIHYEFU-XNTDXEJSSA-N	-1	1	408.501	1.812	40	10		HDCBMM
CCOc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1I	ZINC000408918226	560654453	/nfs/dbraw/zinc/65/44/53/560654453.db2.gz	HTPIHZJRLMVUGU-RMKNXTFCSA-N	-1	1	416.240	1.946	40	10		HDCBMM
CN1CCN(c2ccc(CNC(=O)c3ccccc3[N-]S(C)(=O)=O)cc2)CC1	ZINC000216940048	568469413	/nfs/dbraw/zinc/46/94/13/568469413.db2.gz	VYVZTFVBNDSRED-UHFFFAOYSA-N	-1	1	402.520	1.740	40	10		HDCBMM
Cc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2)cc1	ZINC000408737777	557800251	/nfs/dbraw/zinc/80/02/51/557800251.db2.gz	XFNINJWTABFJNE-UHFFFAOYSA-N	-1	1	402.453	1.677	40	10		HDCBMM
O=C1[N-]C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccccc3)c(Cl)c2)C(=O)N1	ZINC000409071903	560673402	/nfs/dbraw/zinc/67/34/02/560673402.db2.gz	QLWWPQDPWUDNIB-UHFFFAOYSA-N	-1	1	406.803	1.857	40	10		HDCBMM
O=C1[N-]C(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccccc3)c(Cl)c2)C(=O)N1	ZINC000409071903	560673403	/nfs/dbraw/zinc/67/34/03/560673403.db2.gz	QLWWPQDPWUDNIB-UHFFFAOYSA-N	-1	1	406.803	1.857	40	10		HDCBMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1Oc1nc(Cl)ncc1F	ZINC000005675541	557668072	/nfs/dbraw/zinc/66/80/72/557668072.db2.gz	DJDAMKGWCFYRNL-UHFFFAOYSA-N	-1	1	408.798	1.984	40	10		HDCBMM
COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(I)c1O	ZINC000009263229	557833642	/nfs/dbraw/zinc/83/36/42/557833642.db2.gz	JQGLGSRWBWZWOY-CLTKARDFSA-N	-1	1	418.212	1.262	40	10		HDCBMM
COc1ccccc1NC(=O)COc1ccccc1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000002749139	560732055	/nfs/dbraw/zinc/73/20/55/560732055.db2.gz	SAWXBOUBGWMQNT-UHFFFAOYSA-N	-1	1	411.439	1.627	40	10		HDCBMM
CCOc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)ccc1OCC(=O)[O-]	ZINC000004999330	560736708	/nfs/dbraw/zinc/73/67/08/560736708.db2.gz	FZXKKSGIQNWGCP-NTEUORMPSA-N	-1	1	402.403	1.953	40	10		HDCBMM
CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Br)c1OC(C)=O	ZINC000096193610	559101260	/nfs/dbraw/zinc/10/12/60/559101260.db2.gz	PBJLGYPPXUKQAZ-UHFFFAOYSA-N	-1	1	413.249	1.687	40	10		HDCBMM
CCOc1cc(I)cc(C=C2C(=O)[N-]C(=S)NC2=O)c1	ZINC000408878501	560649650	/nfs/dbraw/zinc/64/96/50/560649650.db2.gz	BNFQIILVGDEIEH-UHFFFAOYSA-N	-1	1	402.213	1.604	40	10		HDCBMM
COc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCC(=O)[O-]	ZINC000002976911	560732588	/nfs/dbraw/zinc/73/25/88/560732588.db2.gz	WIJIZQOTOUBYQI-NTUHNPAUSA-N	-1	1	400.343	1.414	40	10		HDCBMM
CCOc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1I	ZINC000408911056	560653290	/nfs/dbraw/zinc/65/32/90/560653290.db2.gz	YIDFJZPEXRBJNE-UHFFFAOYSA-N	-1	1	402.213	1.604	40	10		HDCBMM
O=C1[N-]C(=O)/C(=C\c2cc(Cl)ccc2OS(=O)(=O)c2ccccc2)C(=O)N1	ZINC000409067594	560672476	/nfs/dbraw/zinc/67/24/76/560672476.db2.gz	FVNBLMHQIGGVHV-UHFFFAOYSA-N	-1	1	406.803	1.857	40	10		HDCBMM
O=C1[N-]C(=O)/C(=C/c2cc(Cl)ccc2OS(=O)(=O)c2ccccc2)C(=O)N1	ZINC000409067594	560672478	/nfs/dbraw/zinc/67/24/78/560672478.db2.gz	FVNBLMHQIGGVHV-UHFFFAOYSA-N	-1	1	406.803	1.857	40	10		HDCBMM
CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)NC3=O)o2)c([N+](=O)[O-])c1	ZINC000408718538	557761179	/nfs/dbraw/zinc/76/11/79/557761179.db2.gz	WCYRSTKMXYAWTD-UHFFFAOYSA-N	-1	1	415.383	1.946	40	10		HDCBMM