smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]1CC[C@](C)(C(=O)CCOC(=S)Nc2ccccc2)C1(C)C	ZINC000004235367	210148227	/nfs/dbraw/zinc/14/82/27/210148227.db2.gz	DAMDHESDQQVJRM-AUUYWEPGSA-N	0	2	333.497	4.822	40	0		EJABLN
C[C@H]1CCc2c(sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)C1	ZINC000253498588	244005711	/nfs/dbraw/zinc/00/57/11/244005711.db2.gz	SNCHNTXRXNBRFQ-NSHDSACASA-N	0	2	342.489	4.706	40	0		EJABLN
COc1ccc(-c2c(O)c3cccc(-c4ccccc4)c3oc2=O)cc1	ZINC000104187390	204099718	/nfs/dbraw/zinc/09/97/18/204099718.db2.gz	UMNCFXLCHWCZPI-UHFFFAOYSA-N	0	2	344.366	4.841	40	0		EJABLN
CCCC[C@H](CC)C(=O)Oc1ccc(C(=O)c2ccccc2)c(O)c1	ZINC000005554250	563539674	/nfs/dbraw/zinc/53/96/74/563539674.db2.gz	ZCVNWLRGTCLNIG-HNNXBMFYSA-N	0	2	340.419	4.745	40	0		EJABLN
CC1(C)[C@@H]2C[C@H]1C=C(CCOC(=O)NC(=O)c1ccc(Cl)cc1)C2	ZINC000000103624	563996615	/nfs/dbraw/zinc/99/66/15/563996615.db2.gz	ACUJRDRFVKBRIY-CABCVRRESA-N	0	2	347.842	4.589	40	0		EJABLN
CC[C@H](C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(=O)c1ccccc1	ZINC000245239009	258073024	/nfs/dbraw/zinc/07/30/24/258073024.db2.gz	DMADGBHCTZPDTK-XGXHKWSGSA-N	0	2	330.468	4.900	40	0		EJABLN
CCC(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)=C(O)c1ccccc1	ZINC000245239009	258073026	/nfs/dbraw/zinc/07/30/26/258073026.db2.gz	DMADGBHCTZPDTK-XGXHKWSGSA-N	0	2	330.468	4.900	40	0		EJABLN
O=c1cc(-c2ccccc2Oc2ccccc2)[nH]n1-c1ccccc1	ZINC000016488706	563813338	/nfs/dbraw/zinc/81/33/38/563813338.db2.gz	KODADQTXIMFDOR-UHFFFAOYSA-N	0	2	328.371	4.620	40	0		EJABLN
Oc1c2c(Cl)csc2c(Br)cc1Br	ZINC000228943987	563971364	/nfs/dbraw/zinc/97/13/64/563971364.db2.gz	QQGWHTCYFSCWRW-UHFFFAOYSA-N	0	2	342.439	4.785	40	0		EJABLN
S=C(Nc1ccc(Cl)cc1)SCc1nc2ccccc2[nH]1	ZINC000005387664	201649994	/nfs/dbraw/zinc/64/99/94/201649994.db2.gz	CWRDCYOPWDCEIT-UHFFFAOYSA-N	0	2	333.869	4.847	40	0		EJABLN
O=C([O-])c1ccccc1Nc1cc[nH+]c2cc(Cl)cc(Cl)c12	ZINC000078401493	217047830	/nfs/dbraw/zinc/04/78/30/217047830.db2.gz	UUNSJAMOPMMBOG-UHFFFAOYSA-N	0	2	333.174	4.983	40	0		EJABLN
CC(C)c1cccc(C(C)C)c1NC(=O)CCc1n[nH]c(=S)o1	ZINC000005733786	563548061	/nfs/dbraw/zinc/54/80/61/563548061.db2.gz	RAYPYKDBSIOIQW-UHFFFAOYSA-N	0	2	333.457	4.550	40	0		EJABLN
CC[C@H](C(=O)O[C@H]1C[C@H](C)CC[C@@H]1C(C)C)C(=O)c1ccccc1	ZINC000003846432	563488945	/nfs/dbraw/zinc/48/89/45/563488945.db2.gz	DMADGBHCTZPDTK-LULLPPNCSA-N	0	2	330.468	4.900	40	0		EJABLN
CCC(C(=O)O[C@H]1C[C@H](C)CC[C@@H]1C(C)C)=C(O)c1ccccc1	ZINC000003846432	563488948	/nfs/dbraw/zinc/48/89/48/563488948.db2.gz	DMADGBHCTZPDTK-LULLPPNCSA-N	0	2	330.468	4.900	40	0		EJABLN
COc1ccc(C(=O)Nc2c(C)c(Cl)c(O)c(Cl)c2C)cc1	ZINC000016779961	564085460	/nfs/dbraw/zinc/08/54/60/564085460.db2.gz	OVKSTACUHBQWDN-UHFFFAOYSA-N	0	2	340.206	4.577	40	0		EJABLN
O=C([O-])c1cccc(Nc2cc[nH+]c3cc(Cl)cc(Cl)c23)c1	ZINC000078401490	563970510	/nfs/dbraw/zinc/97/05/10/563970510.db2.gz	FXGMRUCFPLFHQF-UHFFFAOYSA-N	0	2	333.174	4.983	40	0		EJABLN
C[C@H]1CC[C@@](C)(C(=O)CCOC(=S)Nc2ccccc2)C1(C)C	ZINC000004235366	210149231	/nfs/dbraw/zinc/14/92/31/210149231.db2.gz	DAMDHESDQQVJRM-LIRRHRJNSA-N	0	2	333.497	4.822	40	0		EJABLN
O=C([O-])c1cccc(Nc2cc[nH+]c3cc(C(F)(F)F)ccc23)c1	ZINC000040164048	213278302	/nfs/dbraw/zinc/27/83/02/213278302.db2.gz	DQCOJVMIWIOBAD-UHFFFAOYSA-N	0	2	332.281	4.695	40	0		EJABLN
CC[C@H](C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)C(=O)c1ccccc1	ZINC000003846430	563488972	/nfs/dbraw/zinc/48/89/72/563488972.db2.gz	DMADGBHCTZPDTK-QXCFHYIPSA-N	0	2	330.468	4.900	40	0		EJABLN
CCC(C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)=C(O)c1ccccc1	ZINC000003846430	563488974	/nfs/dbraw/zinc/48/89/74/563488974.db2.gz	DMADGBHCTZPDTK-QXCFHYIPSA-N	0	2	330.468	4.900	40	0		EJABLN
CC[C@@H](C(=O)O[C@H]1C[C@H](C)CC[C@@H]1C(C)C)C(=O)c1ccccc1	ZINC000003846433	563488988	/nfs/dbraw/zinc/48/89/88/563488988.db2.gz	DMADGBHCTZPDTK-OWYHZJEWSA-N	0	2	330.468	4.900	40	0		EJABLN
CCC(C(=O)O[C@H]1C[C@H](C)CC[C@@H]1C(C)C)=C(O)c1ccccc1	ZINC000003846433	563488991	/nfs/dbraw/zinc/48/89/91/563488991.db2.gz	DMADGBHCTZPDTK-OWYHZJEWSA-N	0	2	330.468	4.900	40	0		EJABLN
CCN1C(=O)/C(=C\c2cc(Cl)c(O)c(Cl)c2)c2ccccc21	ZINC000409116588	564010217	/nfs/dbraw/zinc/01/02/17/564010217.db2.gz	JNCOWUKEGIGAND-GHXNOFRVSA-N	0	2	334.202	4.606	40	0		EJABLN
C[C@H]1CC[C@](C)(C(=O)CCOC(=S)Nc2ccccc2)C1(C)C	ZINC000004235368	210148741	/nfs/dbraw/zinc/14/87/41/210148741.db2.gz	DAMDHESDQQVJRM-IFXJQAMLSA-N	0	2	333.497	4.822	40	0		EJABLN
CC[C@H](C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)C(=O)c1ccccc1	ZINC000245239008	258073069	/nfs/dbraw/zinc/07/30/69/258073069.db2.gz	DMADGBHCTZPDTK-DSLXNQLJSA-N	0	2	330.468	4.900	40	0		EJABLN
CCC(C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)=C(O)c1ccccc1	ZINC000245239008	258073070	/nfs/dbraw/zinc/07/30/70/258073070.db2.gz	DMADGBHCTZPDTK-DSLXNQLJSA-N	0	2	330.468	4.900	40	0		EJABLN
CC1(C)[C@H]2C=C(CCOC(=O)NC(=O)c3ccc(Cl)cc3)C[C@@H]1C2	ZINC000000103618	563996611	/nfs/dbraw/zinc/99/66/11/563996611.db2.gz	ACUJRDRFVKBRIY-LSDHHAIUSA-N	0	2	347.842	4.589	40	0		EJABLN
COc1ccc(CSC(=S)Nc2ccc(F)c(F)c2)cc1	ZINC000006411225	210629441	/nfs/dbraw/zinc/62/94/41/210629441.db2.gz	WNESVLBVWFUUQT-UHFFFAOYSA-N	0	2	325.405	4.604	40	0		EJABLN
CCCC[C@@H](CC)C(=O)Oc1ccc(C(=O)c2ccccc2)c(O)c1	ZINC000001736043	563408588	/nfs/dbraw/zinc/40/85/88/563408588.db2.gz	ZCVNWLRGTCLNIG-OAHLLOKOSA-N	0	2	340.419	4.745	40	0		EJABLN
O=C([O-])c1cccc(Nc2cc[nH+]c3c2cccc3C(F)(F)F)c1	ZINC000034925931	563484624	/nfs/dbraw/zinc/48/46/24/563484624.db2.gz	YCXYJLLVGUWTKC-UHFFFAOYSA-N	0	2	332.281	4.695	40	0		EJABLN
CC[C@H](C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)C(=O)c1ccccc1	ZINC000013406120	563697722	/nfs/dbraw/zinc/69/77/22/563697722.db2.gz	DMADGBHCTZPDTK-GDAAHCPNSA-N	0	2	330.468	4.900	40	0		EJABLN
CCC(C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)=C(O)c1ccccc1	ZINC000013406120	563697723	/nfs/dbraw/zinc/69/77/23/563697723.db2.gz	DMADGBHCTZPDTK-GDAAHCPNSA-N	0	2	330.468	4.900	40	0		EJABLN
O=C([O-])c1ccc(Nc2cc[nH+]c3cc(C(F)(F)F)ccc23)cc1	ZINC000034086119	563907032	/nfs/dbraw/zinc/90/70/32/563907032.db2.gz	MCHADFLJDFZWRH-UHFFFAOYSA-N	0	2	332.281	4.695	40	0		EJABLN
C[C@@H]1CC[C@@](C)(C(=O)CCOC(=S)Nc2ccccc2)C1(C)C	ZINC000004235365	210148632	/nfs/dbraw/zinc/14/86/32/210148632.db2.gz	DAMDHESDQQVJRM-KUHUBIRLSA-N	0	2	333.497	4.822	40	0		EJABLN
Cc1ccc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2Cl)cc1	ZINC000003076659	209961261	/nfs/dbraw/zinc/96/12/61/209961261.db2.gz	DXHPJDVPYQPDCM-UHFFFAOYSA-N	0	2	330.598	4.913	40	0		EJABLN
C[C@@H]1CCc2c(sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)C1	ZINC000253498587	244005989	/nfs/dbraw/zinc/00/59/89/244005989.db2.gz	SNCHNTXRXNBRFQ-LLVKDONJSA-N	0	2	342.489	4.706	40	0		EJABLN
CC[C@@H](C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)C(=O)c1ccccc1	ZINC000003846431	563489043	/nfs/dbraw/zinc/48/90/43/563489043.db2.gz	DMADGBHCTZPDTK-NXWXRZEISA-N	0	2	330.468	4.900	40	0		EJABLN
CCC(C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)=C(O)c1ccccc1	ZINC000003846431	563489047	/nfs/dbraw/zinc/48/90/47/563489047.db2.gz	DMADGBHCTZPDTK-NXWXRZEISA-N	0	2	330.468	4.900	40	0		EJABLN
Cc1ccc(NC(=S)SCC(=O)c2ccc(Cl)cc2)cc1	ZINC000006400918	563567248	/nfs/dbraw/zinc/56/72/48/563567248.db2.gz	PKUCSIWTKPVMPO-UHFFFAOYSA-N	0	2	335.881	4.961	40	0		EJABLN
O=C([O-])c1ccc(Nc2cc[nH+]c3cc(Cl)cc(Cl)c23)cc1	ZINC000078401487	563970523	/nfs/dbraw/zinc/97/05/23/563970523.db2.gz	OZLBTGPKTPQETN-UHFFFAOYSA-N	0	2	333.174	4.983	40	0		EJABLN
CCCN1C(=O)/C(=C\c2cc(Cl)c(O)c(Cl)c2)c2ccccc21	ZINC000409120064	564010280	/nfs/dbraw/zinc/01/02/80/564010280.db2.gz	UUWOCVHKBXQLAF-JYRVWZFOSA-N	0	2	348.229	4.996	40	0		EJABLN
O=C([O-])c1ccc(Nc2cc[nH+]c3c2cccc3C(F)(F)F)cc1	ZINC000034925922	563484500	/nfs/dbraw/zinc/48/45/00/563484500.db2.gz	SDAADTKBVGFBMC-UHFFFAOYSA-N	0	2	332.281	4.695	40	0		EJABLN
Cc1[nH+]c2ccccc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1	ZINC000013652497	563707086	/nfs/dbraw/zinc/70/70/86/563707086.db2.gz	LWJXRCBLGRHIHY-UHFFFAOYSA-N	0	2	342.398	4.758	40	0		EJABLN
Cc1c(Cl)c(O)c(Cl)cc1NC(=O)c1ccc(Cl)cc1	ZINC000026787144	563893224	/nfs/dbraw/zinc/89/32/24/563893224.db2.gz	GDNVDJRYMHMCCV-UHFFFAOYSA-N	0	2	330.598	4.913	40	0		EJABLN