smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(-n2[n-]c(C)c(C(C)=Nc3cc(Cl)cc(Cl)c3)c2=O)cc1	ZINC000112122814	534020798	/nfs/dbraw/zinc/02/07/98/534020798.db2.gz	FRWWVAXBAFPWPF-WQRHYEAKSA-N	-1	1	390.270	5.111	40	10		GKCBMM
COc1ccc(-n2[n-]c(C)c(C(C)=Nc3ccccc3-c3ccccc3)c2=O)cc1	ZINC000112124728	534021375	/nfs/dbraw/zinc/02/13/75/534021375.db2.gz	KGXDSDOLIAWJCX-ULJHMMPZSA-N	-1	1	397.478	5.471	40	10		GKCBMM
O=C1[N-]C(=O)C(=CC2=CC(=NNc3cccc4ccccc43)C=CC2=O)S1	ZINC000408725685	534785462	/nfs/dbraw/zinc/78/54/62/534785462.db2.gz	NPSKMVGGIXYNOZ-OUNVDXJTSA-N	-1	1	375.409	5.285	40	10		GKCBMM
CC(=Nc1ccccc1-c1ccccc1)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O	ZINC000112121816	527540649	/nfs/dbraw/zinc/54/06/49/527540649.db2.gz	RELUJCJSWVJALK-KQWNVCNZSA-N	-1	1	385.442	5.601	40	10		GKCBMM
O=C1[N-]C(=S)S/C1=C\c1c(OCc2ccc(F)cc2)ccc2ccccc21	ZINC000408532101	231052325	/nfs/dbraw/zinc/05/23/25/231052325.db2.gz	SIAFHMXJONLVPS-ODLFYWEKSA-N	-1	1	395.480	5.047	40	10		GKCBMM
Cc1ccc(NCc2cc(Br)cc(Br)c2[O-])c(C)c1	ZINC000409110544	231163529	/nfs/dbraw/zinc/16/35/29/231163529.db2.gz	DXKRSFDHRGBRQD-UHFFFAOYSA-N	-1	1	385.099	5.146	40	10		GKCBMM
O=C1/C(=C/c2ccc([O-])c(Cl)c2)SC(=S)N1c1cccc(Cl)c1	ZINC000409329760	231190820	/nfs/dbraw/zinc/19/08/20/231190820.db2.gz	HTIINBKHFSAJDD-AUWJEWJLSA-N	-1	1	382.293	5.105	40	10		GKCBMM
O=C1[N-]C(=S)S/C1=C\c1ccc(OCc2c(Cl)cccc2Cl)cc1	ZINC000002775288	212062470	/nfs/dbraw/zinc/06/24/70/212062470.db2.gz	YPGDSZLDFDWJHA-NVNXTCNLSA-N	-1	1	396.320	5.061	40	10		GKCBMM
Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccc(-c2ccccc2)cc1	ZINC000005739725	220896632	/nfs/dbraw/zinc/89/66/32/220896632.db2.gz	AFLILLIOSZXDJY-DEDYPNTBSA-N	-1	1	390.533	5.250	40	10		GKCBMM
CC(=Nc1ccc(Cl)c(Cl)c1)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O	ZINC000112120358	527540668	/nfs/dbraw/zinc/54/06/68/527540668.db2.gz	BISZNJXDBUIQJH-YVLHZVERSA-N	-1	1	378.234	5.241	40	10		GKCBMM
O=C1[N-]C(=S)S/C1=C\c1ccc(-c2ccc(/N=N/c3ccccc3)cc2)o1	ZINC000016451132	570925644	/nfs/dbraw/zinc/92/56/44/570925644.db2.gz	WDWKVOUUCKXJGD-JBFWGNJVSA-N	-1	1	391.477	5.851	40	10		GKCBMM
Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(C2CCCCC2)cc1	ZINC000106693868	231018621	/nfs/dbraw/zinc/01/86/21/231018621.db2.gz	RXAHACVNXKEIKG-MOSHPQCFSA-N	-1	1	380.513	5.466	40	10		GKCBMM
O=C1[N-]C(=S)S/C1=C\c1cc(Cl)cc(Cl)c1OCc1ccccc1	ZINC000408890614	231125032	/nfs/dbraw/zinc/12/50/32/231125032.db2.gz	WLURQAPFQBDEHT-AUWJEWJLSA-N	-1	1	396.320	5.061	40	10		GKCBMM
O=C1/C(=C/c2ccc([O-])c(Cl)c2)SC(=S)N1c1ccc(Cl)cc1	ZINC000409329252	231190626	/nfs/dbraw/zinc/19/06/26/231190626.db2.gz	CUMQZVSWGCKHNG-ZSOIEALJSA-N	-1	1	382.293	5.105	40	10		GKCBMM
CCc1ccccc1NCc1cc(Br)cc(Br)c1[O-]	ZINC000409119519	529601475	/nfs/dbraw/zinc/60/14/75/529601475.db2.gz	SQHZEKUFQZRSCL-UHFFFAOYSA-N	-1	1	385.099	5.092	40	10		GKCBMM
O=C1[N-]C(=S)S/C1=C\c1cc(Cl)ccc1OCc1ccccc1Cl	ZINC000006222394	208722901	/nfs/dbraw/zinc/72/29/01/208722901.db2.gz	QDSFPEHBNQPPBA-NVNXTCNLSA-N	-1	1	396.320	5.061	40	10		GKCBMM
Cc1ccc(C)c(NCc2cc(Br)cc(Br)c2[O-])c1	ZINC000409121561	533686336	/nfs/dbraw/zinc/68/63/36/533686336.db2.gz	YLKKVGMJBQWFOV-UHFFFAOYSA-N	-1	1	385.099	5.146	40	10		GKCBMM
CCCc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1cccc2ccccc21	ZINC000103919065	528065821	/nfs/dbraw/zinc/06/58/21/528065821.db2.gz	WHIUHAUNGXFHLI-ULJHMMPZSA-N	-1	1	399.494	5.737	40	10		GKCBMM
CCCc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccccc1-c1ccccc1	ZINC000112124417	528066575	/nfs/dbraw/zinc/06/65/75/528066575.db2.gz	NHJHOGKDMUDNMQ-PLRJNAJWSA-N	-1	1	395.506	6.242	40	10		GKCBMM
CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C=C1SC(=S)[N-]C1=O	ZINC000409346053	528412954	/nfs/dbraw/zinc/41/29/54/528412954.db2.gz	MVOLSUFKROOGNS-OCKHKDLRSA-N	-1	1	399.581	5.042	40	10		GKCBMM
COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(C(=O)[O-])cc3)c2c1	ZINC000031912138	570507243	/nfs/dbraw/zinc/50/72/43/570507243.db2.gz	JUEVEQFGSFHEFN-UHFFFAOYSA-N	-1	1	378.815	5.492	40	10		GKCBMM
Cc1ccc([O-])c([N+](=O)[N-]c2ccccc2N=Nc2c(O)ccc3ccccc32)c1	ZINC000004718908	570636377	/nfs/dbraw/zinc/63/63/77/570636377.db2.gz	FBUFDGDCTQFOAB-DYORGOFNSA-N	-1	1	398.422	6.901	40	10		GKCBMM
Cc1cc(C=C2SC(=S)[N-]C2=O)cc(C)c1OCc1ccc(Cl)cc1	ZINC000408848433	231121709	/nfs/dbraw/zinc/12/17/09/231121709.db2.gz	YYBSLNLAEOQRGY-CXUHLZMHSA-N	-1	1	389.929	5.025	40	10		GKCBMM
Cc1cccc(NCc2cc(Br)cc(Br)c2[O-])c1C	ZINC000409122532	231167544	/nfs/dbraw/zinc/16/75/44/231167544.db2.gz	ZFFYQGBNDFANJL-UHFFFAOYSA-N	-1	1	385.099	5.146	40	10		GKCBMM
O=S(=O)([N-]c1ccc(/N=N/c2ccccc2)cc1)c1ccc2ccccc2c1	ZINC000018021071	210211269	/nfs/dbraw/zinc/21/12/69/210211269.db2.gz	FSUIJTOEZZXVRA-WCWDXBQESA-N	-1	1	387.464	6.056	40	10		GKCBMM
CCCc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(Cl)c(Cl)c1	ZINC000112122402	528067204	/nfs/dbraw/zinc/06/72/04/528067204.db2.gz	MCEWKWHNYIOWAY-UYRXBGFRSA-N	-1	1	388.298	5.882	40	10		GKCBMM
CCCCCCOc1c(Cl)cc(C=C2SC(=S)[N-]C2=O)cc1OCC	ZINC000408539945	528146479	/nfs/dbraw/zinc/14/64/79/528146479.db2.gz	KUPOUJIGBKYVOB-RVDMUPIBSA-N	-1	1	399.965	5.187	40	10		GKCBMM
O=C1[N-]C(=S)S/C1=C\c1cc(Cl)ccc1OCc1cccc(Cl)c1	ZINC000015055800	570901455	/nfs/dbraw/zinc/90/14/55/570901455.db2.gz	ZSMNVCSODZGZFI-NVNXTCNLSA-N	-1	1	396.320	5.061	40	10		GKCBMM
CC(=Nc1ccc(Cl)cc1)c1c(=O)n(-c2ccccc2)[n-]c1-c1ccccc1	ZINC000017079191	570918142	/nfs/dbraw/zinc/91/81/42/570918142.db2.gz	MIKYKVMFMOHIQM-PGMHBOJBSA-N	-1	1	387.870	5.477	40	10		GKCBMM
O=C1[N-]C(=S)S/C1=C\c1ccc(OCc2cccc(Cl)c2)c(Cl)c1	ZINC000408531088	231051577	/nfs/dbraw/zinc/05/15/77/231051577.db2.gz	NZKWLMPEOLSDRY-NVNXTCNLSA-N	-1	1	396.320	5.061	40	10		GKCBMM
Cc1cc(-c2nc3sc(C)c(C)c3c(=O)[n-]2)c(C)n1-c1ccc(Cl)cc1	ZINC000408734800	231107493	/nfs/dbraw/zinc/10/74/93/231107493.db2.gz	JZBOZAGRGJKRIY-UHFFFAOYSA-N	-1	1	383.904	5.742	40	10		GKCBMM
O=C1/C(=C/c2ccc([O-])c(Cl)c2)SC(=S)N1c1cccc2ccccc21	ZINC000409331754	231190509	/nfs/dbraw/zinc/19/05/09/231190509.db2.gz	OVIYYWCGEOIAJR-WQRHYEAKSA-N	-1	1	397.908	5.605	40	10		GKCBMM
CSc1cccc(N2C(=O)/C(=C\c3ccc([O-])c(Cl)c3)SC2=S)c1	ZINC000409333420	231191103	/nfs/dbraw/zinc/19/11/03/231191103.db2.gz	SIIMMCSYZVWBSD-OVCLIPMQSA-N	-1	1	393.942	5.173	40	10		GKCBMM
Cc1cccc(N[C@H](c2ccccc2)c2cc(Cl)c3cccnc3c2O)[nH+]1	ZINC000045944531	212118444	/nfs/dbraw/zinc/11/84/44/212118444.db2.gz	MWABDKXXBDTNAV-HXUWFJFHSA-N	-1	1	375.859	5.499	40	10		GKCBMM
O=C1[N-]C(=O)C(=CC2=CC(=NNc3ccc(Cl)cc3Cl)C=CC2=O)S1	ZINC000408723951	534783984	/nfs/dbraw/zinc/78/39/84/534783984.db2.gz	AYXQIOJQLBMBPS-SXKXGMSHSA-N	-1	1	394.239	5.438	40	10		GKCBMM
O=C1[N-]C(=O)C(=CC2=CC(=NNc3cccc(C(F)(F)F)c3)C=CC2=O)S1	ZINC000408727133	534785438	/nfs/dbraw/zinc/78/54/38/534785438.db2.gz	XJPYZZVWBKDKFE-QSTNYVNOSA-N	-1	1	393.346	5.150	40	10		GKCBMM
CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(/N=N/c3ccccc3)cc2)cc1	ZINC000102627014	570855065	/nfs/dbraw/zinc/85/50/65/570855065.db2.gz	RGRMXYYLLWHXTE-WCWDXBQESA-N	-1	1	393.512	6.200	40	10		GKCBMM
O=C1[N-]C(=S)S/C1=C\c1cc(Cl)ccc1OCc1ccc(Cl)cc1	ZINC000015055789	570901676	/nfs/dbraw/zinc/90/16/76/570901676.db2.gz	VQUSZHVENJYBQS-NVNXTCNLSA-N	-1	1	396.320	5.061	40	10		GKCBMM
O=C1[N-]C(=S)S/C1=C\c1c(OCc2ccccc2F)ccc2ccccc21	ZINC000408530506	231051876	/nfs/dbraw/zinc/05/18/76/231051876.db2.gz	MALCRQXHRNGFTK-ODLFYWEKSA-N	-1	1	395.480	5.047	40	10		GKCBMM
Cc1cc(-c2nc3sc(C)c(C)c3c(=O)[n-]2)c(C)n1-c1ccc(C)c(Cl)c1	ZINC000408734548	231107814	/nfs/dbraw/zinc/10/78/14/231107814.db2.gz	HTXVKUPKZDWYRG-UHFFFAOYSA-N	-1	1	397.931	6.050	40	10		GKCBMM
Cc1cc(-c2nc3sc(C)c(C)c3c(=O)[n-]2)c(C)n1-c1cccc(Cl)c1C	ZINC000408734779	231107979	/nfs/dbraw/zinc/10/79/79/231107979.db2.gz	JQGMKBQLXXBURO-UHFFFAOYSA-N	-1	1	397.931	6.050	40	10		GKCBMM
O=C1[N-]C(=S)SC1=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1	ZINC000059266532	570652922	/nfs/dbraw/zinc/65/29/22/570652922.db2.gz	SEFJADAABORGTP-NVNXTCNLSA-N	-1	1	396.320	5.473	40	10		GKCBMM
CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(N=Nc3ccccc3)cc2)cc1	ZINC000007055318	570676995	/nfs/dbraw/zinc/67/69/95/570676995.db2.gz	MVJDEBNMISQUDG-QURGRASLSA-N	-1	1	379.441	5.105	40	10		GKCBMM
COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(C(=O)[O-])c(O)c3)c2c1	ZINC000031912186	570907039	/nfs/dbraw/zinc/90/70/39/570907039.db2.gz	PLQLHEGROOQNRO-UHFFFAOYSA-N	-1	1	394.814	5.197	40	10		GKCBMM
Cc1ccc(N2C(=O)/C(=C\c3ccc([O-])c(Cl)c3)SC2=S)cc1C	ZINC000409341536	231192928	/nfs/dbraw/zinc/19/29/28/231192928.db2.gz	BPYMMONCYNAXRT-CXUHLZMHSA-N	-1	1	375.902	5.068	40	10		GKCBMM
COc1ccc(-n2[n-]c(C)c(C(C)=Nc3ccc(Cl)c(Cl)c3)c2=O)cc1	ZINC000112122789	534020822	/nfs/dbraw/zinc/02/08/22/534020822.db2.gz	YMAMDWVDTQWXOZ-WQRHYEAKSA-N	-1	1	390.270	5.111	40	10		GKCBMM
Nc1nc(CCCCc2ccccc2)c(N=Nc2ccc(Cl)cc2)c(=O)[n-]1	ZINC000017040217	534747730	/nfs/dbraw/zinc/74/77/30/534747730.db2.gz	QXRABCQFIAUAGO-OCEACIFDSA-N	-1	1	381.867	5.399	40	10		GKCBMM
CC(=Nc1cc(Cl)cc(Cl)c1)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O	ZINC000112120380	527540306	/nfs/dbraw/zinc/54/03/06/527540306.db2.gz	KSBZNKJXNSFZIS-YVLHZVERSA-N	-1	1	378.234	5.241	40	10		GKCBMM
CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(Cl)c(F)c1	ZINC000112122742	528065041	/nfs/dbraw/zinc/06/50/41/528065041.db2.gz	ULYGEXVHUSRFIM-UNOMPAQXSA-N	-1	1	389.833	5.507	40	10		GKCBMM
CCCc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1cccc(Br)c1	ZINC000103918854	528066796	/nfs/dbraw/zinc/06/67/96/528066796.db2.gz	NDOLIBVGEWFEQD-RGEXLXHISA-N	-1	1	398.304	5.338	40	10		GKCBMM
Nc1nc(CCCCc2ccccc2)c(N=Nc2ccc(Cl)cc2)c(=O)[n-]1	ZINC000104170445	570298606	/nfs/dbraw/zinc/29/86/06/570298606.db2.gz	QXRABCQFIAUAGO-QPLCGJKRSA-N	-1	1	381.867	5.399	40	10		GKCBMM
O=C1[N-]C(=S)SC1=CC1=CC(=NNc2cccc3ccccc32)C=CC1=O	ZINC000408726829	231106257	/nfs/dbraw/zinc/10/62/57/231106257.db2.gz	VGBKCZJNZNNSRM-OUNVDXJTSA-N	-1	1	391.477	5.450	40	10		GKCBMM
Cc1ccc(N2C(=O)/C(=C/c3ccc([O-])c(Cl)c3)SC2=S)c(C)c1	ZINC000409335117	231192091	/nfs/dbraw/zinc/19/20/91/231192091.db2.gz	XONQROSLLVDFDU-SXGWCWSVSA-N	-1	1	375.902	5.068	40	10		GKCBMM
C=CC=CC(=CC)C(=Nc1ccc(OC)cc1)c1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000016137305	210184903	/nfs/dbraw/zinc/18/49/03/210184903.db2.gz	ATOPHOQEVLFXLV-OBSDJSFISA-N	-1	1	399.494	5.472	40	10		GKCBMM
CC(=Nc1cccc2ccccc21)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O	ZINC000103917230	527540576	/nfs/dbraw/zinc/54/05/76/527540576.db2.gz	KHAOESJSDXORJC-STZFKDTASA-N	-1	1	398.491	5.558	40	10		GKCBMM
CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1cccc2ccccc21	ZINC000103919070	528064657	/nfs/dbraw/zinc/06/46/57/528064657.db2.gz	RRMVCRAXALKERX-KQWNVCNZSA-N	-1	1	387.458	5.868	40	10		GKCBMM
CCCCCCOc1c(Cl)cc(C=C2SC(=S)[N-]C2=O)cc1Cl	ZINC000408539061	528146852	/nfs/dbraw/zinc/14/68/52/528146852.db2.gz	FASWKFOVBGONMG-UKTHLTGXSA-N	-1	1	390.357	5.441	40	10		GKCBMM
O=C1[N-]C(=S)S/C1=C\c1cccc(OCc2ccc(Cl)cc2Cl)c1	ZINC000013551654	570851898	/nfs/dbraw/zinc/85/18/98/570851898.db2.gz	GZGYXTSPVGGXHL-CHHVJCJISA-N	-1	1	396.320	5.061	40	10		GKCBMM
Cc1ccc(COc2ccc3ccccc3c2C=C2SC(=S)[N-]C2=O)cc1	ZINC000408532344	231052191	/nfs/dbraw/zinc/05/21/91/231052191.db2.gz	UINRNWGWVHSMKN-NDENLUEZSA-N	-1	1	391.517	5.216	40	10		GKCBMM
Cc1ccc(NCc2cc(Br)cc(Br)c2[O-])cc1C	ZINC000409114896	231164275	/nfs/dbraw/zinc/16/42/75/231164275.db2.gz	QZABZHOSHOYSQC-UHFFFAOYSA-N	-1	1	385.099	5.146	40	10		GKCBMM
CCc1ccc(NCc2cc(Br)cc(Br)c2[O-])cc1	ZINC000409114115	529688025	/nfs/dbraw/zinc/68/80/25/529688025.db2.gz	CKEYGVROMQYBBW-UHFFFAOYSA-N	-1	1	385.099	5.092	40	10		GKCBMM