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(=Cc3ccc(O[C@@H](C)C(=O)[O-])cc3)C2=O)cc1	ZINC000002274290	132251251	/nfs/dbraw/zinc/25/12/51/132251251.db2.gz	XXKOFOLFHZAQIB-OOIIIRTPSA-N	-2	0	410.382	2.214	50	10		HECARL
COc1cccc(/C=C2\SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)c1OC	ZINC000013758130	558590815	/nfs/dbraw/zinc/59/08/15/558590815.db2.gz	HQFKWXGICVXXDA-UVIKPUKZSA-N	-2	0	411.457	2.223	50	10		HECARL
CCOc1ccc(/C=C2\SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1OC	ZINC000013553091	558539907	/nfs/dbraw/zinc/53/99/07/558539907.db2.gz	IKEUZJIPUJOEAW-QVASGMJFSA-N	-2	0	411.457	2.223	50	10		HECARL
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])cc3)C2=O)cc1	ZINC000004808898	132289186	/nfs/dbraw/zinc/28/91/86/132289186.db2.gz	OKQGZIGFXGMBLY-GZTJUZNOSA-N	-2	0	410.382	2.215	50	10		HECARL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)ccc1OCC(=O)[O-]	ZINC000002904232	557771233	/nfs/dbraw/zinc/77/12/33/557771233.db2.gz	VQMMUEJUDHXTKZ-XNTDXEJSSA-N	-2	0	416.430	2.343	50	10		HECARL
COc1cccc(/C=C2\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)c1OC	ZINC000013758131	558590837	/nfs/dbraw/zinc/59/08/37/558590837.db2.gz	HQFKWXGICVXXDA-BKLZJWBFSA-N	-2	0	411.457	2.223	50	10		HECARL
COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000004815327	559078048	/nfs/dbraw/zinc/07/80/48/559078048.db2.gz	WPLWLPYTYVYRRX-QPEQYQDCSA-N	-2	0	402.790	2.273	50	10		HECARL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)ccc1OCC(=O)[O-]	ZINC000002909304	132259169	/nfs/dbraw/zinc/25/91/69/132259169.db2.gz	IAFXJMUTDUFVOI-OQLLNIDSSA-N	-2	0	410.382	2.133	50	10		HECARL
O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1	ZINC000008742364	132332993	/nfs/dbraw/zinc/33/29/93/132332993.db2.gz	RTHMLNZCPJOROH-AUWJEWJLSA-N	-2	0	410.338	2.385	50	10		HECARL
O=C([O-])c1cc(Br)ccc1-c1ccc(C=C2C(=O)[N-]C(=O)NC2=O)o1	ZINC000006083935	568997294	/nfs/dbraw/zinc/99/72/94/568997294.db2.gz	JMHCTRBDGDUDCF-UHFFFAOYSA-N	-2	0	405.160	2.157	50	10		HECARL
O=C([O-])COc1ccccc1/C=C1\SC(=S)N([N-]C(=O)c2ccco2)C1=O	ZINC000015912092	569020898	/nfs/dbraw/zinc/02/08/98/569020898.db2.gz	XGGOFKONBRVCSW-JYRVWZFOSA-N	-2	0	404.425	2.289	50	10		HECARL
O=C([O-])COc1ccccc1/C=C1/SC(=S)N([N-]C(=O)c2ccco2)C1=O	ZINC000002679598	569320571	/nfs/dbraw/zinc/32/05/71/569320571.db2.gz	XGGOFKONBRVCSW-MDWZMJQESA-N	-2	0	404.425	2.289	50	10		HECARL
O=C([O-])COc1ccccc1/C=C1/C(=O)[N-]C(=S)N(c2ccccc2F)C1=O	ZINC000004739019	132286292	/nfs/dbraw/zinc/28/62/92/132286292.db2.gz	FPNHGTHBYBCJMF-XFXZXTDPSA-N	-2	0	400.387	2.120	50	10		HECARL
COc1ccc(/C=C2\SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)c(OC)c1	ZINC000013618746	558550138	/nfs/dbraw/zinc/55/01/38/558550138.db2.gz	MWMWQXCJMCUJEV-HKMIMPICSA-N	-2	0	411.457	2.223	50	10		HECARL
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000012463077	132360876	/nfs/dbraw/zinc/36/08/76/132360876.db2.gz	RIUTVPMKUXSEDV-KPKJPENVSA-N	-2	0	413.411	2.449	50	10		HECARL
COc1ccc(N2C(=O)[N-]C(=O)C(=CNCC3(CC(=O)[O-])CCCCC3)C2=O)cc1	ZINC000020622963	558394390	/nfs/dbraw/zinc/39/43/90/558394390.db2.gz	LDRVTIUIAWYKBL-VBKFSLOCSA-N	-2	0	415.446	2.177	50	10		HECARL
CCOc1ccc(/C=C2/SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1OC	ZINC000001821604	557290754	/nfs/dbraw/zinc/29/07/54/557290754.db2.gz	IKEUZJIPUJOEAW-SRMXYGTFSA-N	-2	0	411.457	2.223	50	10		HECARL
CCOc1ccc(/C=C2\SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1OC	ZINC000013553089	558539785	/nfs/dbraw/zinc/53/97/85/558539785.db2.gz	IKEUZJIPUJOEAW-BNDQCTAISA-N	-2	0	411.457	2.223	50	10		HECARL
COc1ccc(OC)c(/C=C2\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)c1	ZINC000005149707	559253426	/nfs/dbraw/zinc/25/34/26/559253426.db2.gz	CWFWMADDZJOMPV-JYVXZMADSA-N	-2	0	411.457	2.223	50	10		HECARL
O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2cnc3ccccc3n2)SC1=S	ZINC000013689833	558571969	/nfs/dbraw/zinc/57/19/69/558571969.db2.gz	BPGMNBSEEWUCRM-ALFJJAPYSA-N	-2	0	403.441	2.149	50	10		HECARL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC(=O)[O-]	ZINC000002248754	132250404	/nfs/dbraw/zinc/25/04/04/132250404.db2.gz	CZEJIMLLFXJWQC-CXUHLZMHSA-N	-2	0	424.409	2.442	50	10		HECARL
COc1ccc(/C=C2\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)c(OC)c1	ZINC000013618748	558550124	/nfs/dbraw/zinc/55/01/24/558550124.db2.gz	MWMWQXCJMCUJEV-NUBYWOLOSA-N	-2	0	411.457	2.223	50	10		HECARL
O=C([O-])c1ccc(-n2cccc2/C=C2\C(=O)[N-]C(=O)N(c3cccnc3)C2=O)cc1	ZINC000004703722	132284088	/nfs/dbraw/zinc/28/40/88/132284088.db2.gz	RMXISXSTTUANOJ-GZTJUZNOSA-N	-2	0	402.366	2.237	50	10		HECARL
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000004952041	559215883	/nfs/dbraw/zinc/21/58/83/559215883.db2.gz	IGRZFXKBHGVWQW-UHFFFAOYSA-N	-2	0	410.382	2.112	50	10		HECARL
O=C([O-])COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1	ZINC000002292572	132251783	/nfs/dbraw/zinc/25/17/83/132251783.db2.gz	MAXYHOOEPSAQBC-UKTHLTGXSA-N	-2	0	400.387	2.120	50	10		HECARL
CCOc1cc(/C=C2\SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)ccc1O	ZINC000012576902	558431407	/nfs/dbraw/zinc/43/14/07/558431407.db2.gz	SNEHKDPIYGHALF-AAIQCTMTSA-N	-2	0	411.457	2.310	50	10		HECARL
COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCC(=O)[O-])C2=O)cc1	ZINC000033307068	559051905	/nfs/dbraw/zinc/05/19/05/559051905.db2.gz	QTDYQDWNSZEXCV-GDNBJRDFSA-N	-2	0	424.365	2.443	50	10		HECARL
COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCC(=O)[O-])C2=O)cc1	ZINC000016246739	560859654	/nfs/dbraw/zinc/85/96/54/560859654.db2.gz	QTDYQDWNSZEXCV-XNTDXEJSSA-N	-2	0	424.365	2.443	50	10		HECARL
CCOc1cc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)ccc1OCC(=O)[O-]	ZINC000080345718	568602894	/nfs/dbraw/zinc/60/28/94/568602894.db2.gz	JKMBUMQNBJOARJ-MDWZMJQESA-N	-2	0	411.457	2.225	50	10		HECARL
COc1ccc(OC)c(/C=C2\SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)c1	ZINC000005149704	559253405	/nfs/dbraw/zinc/25/34/05/559253405.db2.gz	CWFWMADDZJOMPV-LFTLCWSBSA-N	-2	0	411.457	2.223	50	10		HECARL
O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(Br)o2)SC1=S	ZINC000005373893	560574573	/nfs/dbraw/zinc/57/45/73/560574573.db2.gz	UJFZLUAKCSHTPG-BTJAISLDSA-N	-2	0	406.235	2.171	50	10		HECARL
CCOc1cc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)ccc1OCC(=O)[O-]	ZINC000082087191	568820812	/nfs/dbraw/zinc/82/08/12/568820812.db2.gz	JKMBUMQNBJOARJ-JYRVWZFOSA-N	-2	0	411.457	2.225	50	10		HECARL
COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000012363811	132359019	/nfs/dbraw/zinc/35/90/19/132359019.db2.gz	RIUTVPMKUXSEDV-GHXNOFRVSA-N	-2	0	413.411	2.449	50	10		HECARL
O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(Br)o2)SC1=S	ZINC000005373891	568850646	/nfs/dbraw/zinc/85/06/46/568850646.db2.gz	UJFZLUAKCSHTPG-CFYVXFRNSA-N	-2	0	406.235	2.171	50	10		HECARL
CCOc1cc(/C=C2/SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)ccc1O	ZINC000001749855	557284799	/nfs/dbraw/zinc/28/47/99/557284799.db2.gz	SNEHKDPIYGHALF-XNFYSYIQSA-N	-2	0	411.457	2.310	50	10		HECARL
COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000009136873	132336397	/nfs/dbraw/zinc/33/63/97/132336397.db2.gz	XVZFUTVJBBDYEJ-SDQBBNPISA-N	-2	0	417.374	2.279	50	10		HECARL
O=C([O-])c1ccc(COc2ccc(Cl)cc2C=C2C(=O)[N-]C(=O)NC2=O)cc1	ZINC000001128324	557196698	/nfs/dbraw/zinc/19/66/98/557196698.db2.gz	NWEWDDXGNMBTNC-UHFFFAOYSA-N	-2	0	400.774	2.367	50	10		HECARL
O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc3nccnc3c2)SC1=S	ZINC000013689212	558571610	/nfs/dbraw/zinc/57/16/10/558571610.db2.gz	ZGZXQTLOJUWEAG-FMNNIJNLSA-N	-2	0	403.441	2.149	50	10		HECARL
CCOc1ccc(/C=C2/SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1OC	ZINC000001821602	557290782	/nfs/dbraw/zinc/29/07/82/557290782.db2.gz	IKEUZJIPUJOEAW-JLATVTFTSA-N	-2	0	411.457	2.223	50	10		HECARL
O=C([O-])CN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])SC1=S	ZINC000002829806	557397699	/nfs/dbraw/zinc/39/76/99/557397699.db2.gz	ZSLODXAMGFKFPD-KRXBUXKQSA-N	-2	0	419.234	2.349	50	10		HECARL
COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc([O-])c(Sc3nc[nH]n3)c2)c1	ZINC000004001813	557504585	/nfs/dbraw/zinc/50/45/85/557504585.db2.gz	HNHWPRJLVVWHAK-UHFFFAOYSA-N	-2	0	408.461	2.480	50	10		HECARL
O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc3nccnc3c2)SC1=S	ZINC000013689210	558571568	/nfs/dbraw/zinc/57/15/68/558571568.db2.gz	ZGZXQTLOJUWEAG-OXBCTQFSSA-N	-2	0	403.441	2.149	50	10		HECARL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O[C@H](C)C(=O)[O-])cc3)C2=O)cc1	ZINC000008742374	536659229	/nfs/dbraw/zinc/65/92/29/536659229.db2.gz	XXKOFOLFHZAQIB-ZSAINHDTSA-N	-2	0	410.382	2.418	50	10		HECARL
O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=O)N(CCc3ccc(F)cc3)C2=O)cc1	ZINC000017044537	558812801	/nfs/dbraw/zinc/81/28/01/558812801.db2.gz	UDXGQNHQRSCBFQ-BOPFTXTBSA-N	-2	0	412.373	2.198	50	10		HECARL
O=C([O-])CN1C(=O)/C(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])SC1=S	ZINC000002829807	568812397	/nfs/dbraw/zinc/81/23/97/568812397.db2.gz	ZSLODXAMGFKFPD-WAPJZHGLSA-N	-2	0	419.234	2.349	50	10		HECARL
O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2cccc3nccnc23)SC1=S	ZINC000013692713	558574177	/nfs/dbraw/zinc/57/41/77/558574177.db2.gz	IOPNWLRLQMBEAE-HQQGHWSLSA-N	-2	0	403.441	2.149	50	10		HECARL
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)c(C(=O)[O-])c3)C2=O)cc1	ZINC000005023807	132298503	/nfs/dbraw/zinc/29/85/03/132298503.db2.gz	WFJVPQMRHWSVTF-WJDWOHSUSA-N	-2	0	410.382	2.459	50	10		HECARL
COc1ccc(/C=C2/SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)c(OC)c1	ZINC000001831471	557291058	/nfs/dbraw/zinc/29/10/58/557291058.db2.gz	MWMWQXCJMCUJEV-DELQEKLWSA-N	-2	0	411.457	2.223	50	10		HECARL
Cc1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2	ZINC000004813677	557601114	/nfs/dbraw/zinc/60/11/14/557601114.db2.gz	WQJDGCZCTPXIEX-UHFFFAOYSA-N	-2	0	413.455	2.482	50	10		HECARL
O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cccc3nccnc23)SC1=S	ZINC000013692712	558574152	/nfs/dbraw/zinc/57/41/52/558574152.db2.gz	IOPNWLRLQMBEAE-LCFDYFRESA-N	-2	0	403.441	2.149	50	10		HECARL
O=C([O-])COc1cccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c1	ZINC000002248802	132250386	/nfs/dbraw/zinc/25/03/86/132250386.db2.gz	WVCRQCASIDCKND-OQLLNIDSSA-N	-2	0	400.774	2.470	50	10		HECARL
O=C([O-])CC1(CNC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)CCCCC1	ZINC000020592045	527568994	/nfs/dbraw/zinc/56/89/94/527568994.db2.gz	IDDWIRQGLDLJAK-QINSGFPZSA-N	-2	0	401.488	2.333	50	10		HECARL
O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2cnc3ccccc3n2)SC1=S	ZINC000013689834	558571955	/nfs/dbraw/zinc/57/19/55/558571955.db2.gz	BPGMNBSEEWUCRM-GKWYLQRDSA-N	-2	0	403.441	2.149	50	10		HECARL
O=C([O-])c1ccc(COc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2Cl)cc1	ZINC000001132948	560727240	/nfs/dbraw/zinc/72/72/40/560727240.db2.gz	MBQFPEYHPOIPQR-UHFFFAOYSA-N	-2	0	400.774	2.367	50	10		HECARL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O[C@H](C)C(=O)[O-])cc3)C2=O)cc1	ZINC000002274292	132251190	/nfs/dbraw/zinc/25/11/90/132251190.db2.gz	XXKOFOLFHZAQIB-PBSOMRJOSA-N	-2	0	410.382	2.214	50	10		HECARL
O=C([O-])COc1ccccc1/C=C1\C(=O)[N-]C(=S)N(c2ccc(F)cc2)C1=O	ZINC000002306928	132252208	/nfs/dbraw/zinc/25/22/08/132252208.db2.gz	WXKXTOUZKAJAAO-NTEUORMPSA-N	-2	0	400.387	2.120	50	10		HECARL
CCOc1cc(/C=C2\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)ccc1O	ZINC000012576903	558431382	/nfs/dbraw/zinc/43/13/82/558431382.db2.gz	SNEHKDPIYGHALF-GARZTLJTSA-N	-2	0	411.457	2.310	50	10		HECARL
COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])cc3)C2=O)cc1	ZINC000016225917	560859509	/nfs/dbraw/zinc/85/95/09/560859509.db2.gz	LNJVDWYODFPWLL-MHWRWJLKSA-N	-2	0	424.365	2.443	50	10		HECARL
CCOc1cc(/C=C2/SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)ccc1O	ZINC000001749862	557284757	/nfs/dbraw/zinc/28/47/57/557284757.db2.gz	SNEHKDPIYGHALF-SEEODLKFSA-N	-2	0	411.457	2.310	50	10		HECARL
COc1ccc(/C=C2/SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)c(OC)c1	ZINC000001831473	557291027	/nfs/dbraw/zinc/29/10/27/557291027.db2.gz	MWMWQXCJMCUJEV-ZTFCMROMSA-N	-2	0	411.457	2.223	50	10		HECARL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000002252247	557331382	/nfs/dbraw/zinc/33/13/82/557331382.db2.gz	KQXLQLWCZSEEND-OQLLNIDSSA-N	-2	0	410.382	2.064	50	10		HECARL
COc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC	ZINC000012363727	132359003	/nfs/dbraw/zinc/35/90/03/132359003.db2.gz	HMUVVIFHMSPNJY-ZROIWOOFSA-N	-2	0	412.423	2.233	50	10		HECARL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O[C@@H](C)C(=O)[O-])cc3)C2=O)cc1	ZINC000008742373	536660103	/nfs/dbraw/zinc/66/01/03/536660103.db2.gz	XXKOFOLFHZAQIB-UEMWTREESA-N	-2	0	410.382	2.418	50	10		HECARL
COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCC(=O)[O-]	ZINC000014010776	558613295	/nfs/dbraw/zinc/61/32/95/558613295.db2.gz	WIJIZQOTOUBYQI-QPEQYQDCSA-N	-2	0	400.343	2.254	50	10		HECARL
O=C([O-])COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1Cl	ZINC000002727019	132257229	/nfs/dbraw/zinc/25/72/29/132257229.db2.gz	LYULREBDUQSGRF-MDWZMJQESA-N	-2	0	400.774	2.470	50	10		HECARL
O=C([O-])c1cc2c(cc1[N-]S(=O)(=O)c1cccc3nsnc31)OCCCO2	ZINC000019079061	568751828	/nfs/dbraw/zinc/75/18/28/568751828.db2.gz	SBFNVAAAZPGNAZ-UHFFFAOYSA-N	-2	0	407.429	2.352	50	10		HECARL
O=C([O-])Cn1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)c2ccccc21	ZINC000004682188	558895070	/nfs/dbraw/zinc/89/50/70/558895070.db2.gz	XXWDTLGVDLSIJD-LICLKQGHSA-N	-2	0	403.394	2.388	50	10		HECARL