smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)(C)[C@@](CC(=O)[O-])(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000055161874	558874677	/nfs/dbraw/zinc/87/46/77/558874677.db2.gz	CCFVNZZXZCFXGP-QHCPKHFHSA-N	-2	0	411.454	3.869	40	0		HHABRL
CCn1c2ccccc2c([O-])c(Sc2c([O-])c3ccccc3n(CC)c2=O)c1=O	ZINC000103506872	559156005	/nfs/dbraw/zinc/15/60/05/559156005.db2.gz	GISCQVRXTLGWMV-UHFFFAOYSA-N	-2	0	408.479	3.919	40	0		HHABRL
CCc1nc(SC(=Cc2cc(C)n(-c3cccc(C(=O)[O-])c3)c2C)C(=O)[O-])n[nH]1	ZINC000007342519	569336997	/nfs/dbraw/zinc/33/69/97/569336997.db2.gz	LAMQAVZQECDJJP-YBEGLDIGSA-N	-2	0	412.471	3.691	40	0		HHABRL
O=C([O-])[C@@H](Cc1ccc(O)cc1)c1ccc([C@H](Cc2ccc(O)cc2)C(=O)[O-])cc1	ZINC000001664782	557279163	/nfs/dbraw/zinc/27/91/63/557279163.db2.gz	UWYZLYFQPTTZJU-VXKWHMMOSA-N	-2	0	406.434	3.920	40	0		HHABRL
CCc1nnc(S/C(=C\c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C(=O)[O-])o1	ZINC000408630836	557568651	/nfs/dbraw/zinc/56/86/51/557568651.db2.gz	DCCLEHKHYVMRCD-YHYXMXQVSA-N	-2	0	419.242	3.620	40	0		HHABRL
O=C([O-])c1ccc(OC(=O)CCCCCC(=O)Oc2ccc(C(=O)[O-])cc2)cc1	ZINC000005569563	557662641	/nfs/dbraw/zinc/66/26/41/557662641.db2.gz	WKGFKLQIQQVPBL-UHFFFAOYSA-N	-2	0	400.383	3.545	40	0		HHABRL
CCCCN(c1ccccc1C(=O)[O-])S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000226860589	559274140	/nfs/dbraw/zinc/27/41/40/559274140.db2.gz	WUDNUUHZIOTVHN-UHFFFAOYSA-N	-2	0	411.863	3.732	40	0		HHABRL
O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]c2ccc(OCc3ccccc3)cc2)c1	ZINC000223368596	568546656	/nfs/dbraw/zinc/54/66/56/568546656.db2.gz	MWFLLWSNHZGBMD-UHFFFAOYSA-N	-2	0	401.415	3.904	40	0		HHABRL
CCc1nc(SC(=Cc2cc(C)n(-c3ccc(C(=O)[O-])cc3)c2C)C(=O)[O-])n[nH]1	ZINC000007342520	569337131	/nfs/dbraw/zinc/33/71/31/569337131.db2.gz	NOYUMIVVFHFJAT-YBEGLDIGSA-N	-2	0	412.471	3.691	40	0		HHABRL
Cc1nnc(S/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C(=O)[O-])o1	ZINC000007603696	569337839	/nfs/dbraw/zinc/33/78/39/569337839.db2.gz	ITJOKBMWZLJABH-YVLHZVERSA-N	-2	0	412.423	3.873	40	0		HHABRL
CCOC(=S)[N-]c1ccc(S(=O)(=O)c2ccc([N-]C(=S)OCC)cc2)cc1	ZINC000001699148	557281399	/nfs/dbraw/zinc/28/13/99/557281399.db2.gz	SWHRVDUBXRCBBQ-UHFFFAOYSA-N	-2	0	424.569	3.986	40	0		HHABRL
COc1ccc(OC)c(-c2nc(Nc3ccc(C(=O)[O-])cc3)sc2CC(=O)[O-])c1	ZINC000408897360	560651533	/nfs/dbraw/zinc/65/15/33/560651533.db2.gz	RRZPFMYZKLNQSG-UHFFFAOYSA-N	-2	0	414.439	3.896	40	0		HHABRL
CCc1nc(SC(=Cc2cc(Br)cc(Cl)c2[O-])C(=O)[O-])n[nH]1	ZINC000007342412	569337052	/nfs/dbraw/zinc/33/70/52/569337052.db2.gz	YZMWKFQBGIQPHR-WTKPLQERSA-N	-2	0	404.673	3.706	40	0		HHABRL
Cc1cc(S(=O)(=O)[N-]c2nnc3ccc4ccccc4n32)c([S-])cc1Cl	ZINC000001650667	557278851	/nfs/dbraw/zinc/27/88/51/557278851.db2.gz	OTNSBJCOIDJKPV-UHFFFAOYSA-N	-2	0	404.904	3.934	40	0		HHABRL
O=C([O-])c1ccc(NC(=O)OCCCCOC(=O)Nc2ccc(C(=O)[O-])cc2)cc1	ZINC000004538597	557564834	/nfs/dbraw/zinc/56/48/34/557564834.db2.gz	UZVMNTUUVPINIG-UHFFFAOYSA-N	-2	0	416.386	3.660	40	0		HHABRL
COCc1c(C#N)c(=O)[n-]c(C=Cc2ccc(-c3cccc(C(=O)[O-])c3)o2)c1[N+](=O)[O-]	ZINC000035212118	569351682	/nfs/dbraw/zinc/35/16/82/569351682.db2.gz	SLJCIXAWIMLJQL-FNORWQNLSA-N	-2	0	421.365	3.842	40	0		HHABRL
Cc1cc(S(=O)(=O)[N-]c2nncn2-c2ccc(Cl)cc2)c([S-])cc1Cl	ZINC000001637834	557278004	/nfs/dbraw/zinc/27/80/04/557278004.db2.gz	RNYNPYIWKBXRFL-UHFFFAOYSA-N	-2	0	415.327	3.972	40	0		HHABRL
COc1ccc(-c2nc(Nc3ccc(C(=O)[O-])cc3)sc2CC(=O)[O-])cc1OC	ZINC000408889271	560650178	/nfs/dbraw/zinc/65/01/78/560650178.db2.gz	BJFHIJXTTQLSLU-UHFFFAOYSA-N	-2	0	414.439	3.896	40	0		HHABRL
Cc1n[nH]c(SC(=Cc2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C(=O)[O-])n1	ZINC000006588285	560744916	/nfs/dbraw/zinc/74/49/16/560744916.db2.gz	GRLWAWCWEBPNEF-AUWJEWJLSA-N	-2	0	405.819	3.943	40	0		HHABRL
O=C([O-])CCSc1nc2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-])cc2s1	ZINC000197650664	560881989	/nfs/dbraw/zinc/88/19/89/560881989.db2.gz	XMMQBZGTSJXDSF-VXGBXAGGSA-N	-2	0	408.501	3.693	40	0		HHABRL
CCCCN(c1ccccc1C(=O)[O-])S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1	ZINC000226856072	559274107	/nfs/dbraw/zinc/27/41/07/559274107.db2.gz	ZUVHBQJISDFISW-UHFFFAOYSA-N	-2	0	411.863	3.732	40	0		HHABRL
O=C([O-])[C@H](Cc1ccc(O)cc1)c1ccc([C@H](Cc2ccc(O)cc2)C(=O)[O-])cc1	ZINC000001664780	557279206	/nfs/dbraw/zinc/27/92/06/557279206.db2.gz	UWYZLYFQPTTZJU-SZPZYZBQSA-N	-2	0	406.434	3.920	40	0		HHABRL
Cc1cccc([N-]S(=O)(=O)c2csc(C(=O)Nc3ccccc3C(=O)[O-])c2)c1	ZINC000013996918	559132602	/nfs/dbraw/zinc/13/26/02/559132602.db2.gz	ZHXTWYIDIIVFQM-UHFFFAOYSA-N	-2	0	416.480	3.808	40	0		HHABRL
O=C([O-])CCSc1nc2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])cc2s1	ZINC000197650674	560881914	/nfs/dbraw/zinc/88/19/14/560881914.db2.gz	XMMQBZGTSJXDSF-NWDGAFQWSA-N	-2	0	408.501	3.693	40	0		HHABRL
CCc1nnc(S/C(=C\c2cc(C)n(-c3ccc(C(=O)[O-])cc3)c2C)C(=O)[O-])o1	ZINC000007364466	569337500	/nfs/dbraw/zinc/33/75/00/569337500.db2.gz	OMGYGHIXJKHODY-YBEGLDIGSA-N	-2	0	413.455	3.956	40	0		HHABRL
O=C([O-])c1ccc(Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1C(=O)[O-]	ZINC000005450678	557654620	/nfs/dbraw/zinc/65/46/20/557654620.db2.gz	CDNFYSOZQCPRSF-UHFFFAOYSA-N	-2	0	403.346	3.676	40	0		HHABRL
CCc1nnc(S/C(=C\c2cc(Br)cc(Cl)c2[O-])C(=O)[O-])o1	ZINC000007342650	569337080	/nfs/dbraw/zinc/33/70/80/569337080.db2.gz	QCMCPVMPJIDONP-WTKPLQERSA-N	-2	0	405.657	3.971	40	0		HHABRL
O=C([O-])CCSc1nc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2s1	ZINC000408750504	557812307	/nfs/dbraw/zinc/81/23/07/557812307.db2.gz	OBRZQSMSXVVNSO-UHFFFAOYSA-N	-2	0	402.453	3.814	40	0		HHABRL
COc1c(C)c2c(c(OCCCCC(=O)[O-])c1C/C=C(\C)CCC(=O)[O-])C(=O)OC2	ZINC000077311507	568924052	/nfs/dbraw/zinc/92/40/52/568924052.db2.gz	PFECETFRFNZFKJ-NTUHNPAUSA-N	-2	0	420.458	3.661	40	0	in-vitro	HHABRL
O=C([O-])C[C@@]1(C(=O)[O-])C[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl	ZINC000004783475	557597539	/nfs/dbraw/zinc/59/75/39/557597539.db2.gz	YLTMIXPEXAWHSH-CIUDSAMLSA-N	-2	0	402.872	3.768	40	0		HHABRL
CCC(=O)O[C@H](O[C@H](C(=O)[O-])[P@](=O)([O-])OCCCCc1ccccc1)C(C)C	ZINC000095931769	559089198	/nfs/dbraw/zinc/08/91/98/559089198.db2.gz	DYOLFASECQAEMY-MOPGFXCFSA-N	-2	0	416.407	3.574	40	0		HHABRL
O=C([O-])/C=C/c1c(Br)cc(Br)c([O-])c1Br	ZINC000002524650	569284200	/nfs/dbraw/zinc/28/42/00/569284200.db2.gz	OQJKOQDUSPUYTK-OWOJBTEDSA-N	-2	0	400.848	3.778	40	0		HHABRL
Cc1cc(Br)c(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1Cl	ZINC000054363177	558867821	/nfs/dbraw/zinc/86/78/21/558867821.db2.gz	XZYGIEDVRKTRDO-UHFFFAOYSA-N	-2	0	404.669	3.910	40	0		HHABRL
Cc1oc(C)c(C(=O)Nc2ccccc2C(=O)[O-])c1C(=O)Nc1ccccc1C(=O)[O-]	ZINC000409198883	560689505	/nfs/dbraw/zinc/68/95/05/560689505.db2.gz	MHWRXROVGKOLEY-UHFFFAOYSA-N	-2	0	422.393	3.797	40	0		HHABRL
COc1ccc(-c2nc(Nc3ccc(C(=O)[O-])cc3)sc2CC(=O)[O-])c(OC)c1	ZINC000408888980	560650192	/nfs/dbraw/zinc/65/01/92/560650192.db2.gz	DDQFVUHUDBQHLB-UHFFFAOYSA-N	-2	0	414.439	3.896	40	0		HHABRL
O=C(SC(=S)[N-]CC[N-]C(=S)SC(=O)c1ccccc1)c1ccccc1	ZINC000001671475	557279764	/nfs/dbraw/zinc/27/97/64/557279764.db2.gz	SGKFDDPWHUURJO-UHFFFAOYSA-N	-2	0	420.606	3.883	40	0		HHABRL
O=C([O-])c1cc(OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc(C(=O)[O-])c1	ZINC000217728284	568473682	/nfs/dbraw/zinc/47/36/82/568473682.db2.gz	QMBBLSCNTKVVLS-UHFFFAOYSA-N	-2	0	407.378	3.893	40	0		HHABRL
CCc1nnc(S/C(=C\c2cc(C)n(-c3cccc(C(=O)[O-])c3)c2C)C(=O)[O-])o1	ZINC000007364464	569337471	/nfs/dbraw/zinc/33/74/71/569337471.db2.gz	XWSQAOJOLUHWBL-YBEGLDIGSA-N	-2	0	413.455	3.956	40	0		HHABRL
Cc1oc(C)c(C(=O)Nc2ccc(C(=O)[O-])cc2)c1C(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000409205380	560694226	/nfs/dbraw/zinc/69/42/26/560694226.db2.gz	BWOUOQUTNWZRHK-UHFFFAOYSA-N	-2	0	422.393	3.797	40	0		HHABRL
COCc1c(C#N)c(=O)[n-]c(C=Cc2ccc(-c3ccc(C(=O)[O-])cc3)o2)c1[N+](=O)[O-]	ZINC000033385378	569350546	/nfs/dbraw/zinc/35/05/46/569350546.db2.gz	HFKSKPPCNWDXQK-SOFGYWHQSA-N	-2	0	421.365	3.842	40	0		HHABRL
CCC(=O)O[C@H](O[C@@H](C(=O)[O-])[P@](=O)([O-])OCCCCc1ccccc1)C(C)C	ZINC000095931767	559089234	/nfs/dbraw/zinc/08/92/34/559089234.db2.gz	DYOLFASECQAEMY-RTBURBONSA-N	-2	0	416.407	3.574	40	0		HHABRL
COCc1c(C#N)c(=O)[n-]c(C=Cc2ccc(-c3ccccc3C(=O)[O-])o2)c1[N+](=O)[O-]	ZINC000035131501	569351667	/nfs/dbraw/zinc/35/16/67/569351667.db2.gz	YGJLHAYZMAWXNY-SOFGYWHQSA-N	-2	0	421.365	3.842	40	0		HHABRL
Cc1n[nH]c(SC(=Cc2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C(=O)[O-])n1	ZINC000006588291	569333461	/nfs/dbraw/zinc/33/34/61/569333461.db2.gz	UTYFBQDUHDPPGL-AUWJEWJLSA-N	-2	0	405.819	3.943	40	0		HHABRL
Cc1cc(Br)c(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1Cl	ZINC000054363179	558867833	/nfs/dbraw/zinc/86/78/33/558867833.db2.gz	NUOZASSCBXXUMC-UHFFFAOYSA-N	-2	0	404.669	3.910	40	0		HHABRL
Cc1ccc([N-]S(=O)(=O)c2csc(C(=O)Nc3ccccc3C(=O)[O-])c2)cc1	ZINC000013996906	560831958	/nfs/dbraw/zinc/83/19/58/560831958.db2.gz	YUZRBVMUDRLNIH-UHFFFAOYSA-N	-2	0	416.480	3.808	40	0		HHABRL
Cc1n[nH]c(SC(=Cc2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C(=O)[O-])n1	ZINC000006588264	569333484	/nfs/dbraw/zinc/33/34/84/569333484.db2.gz	LXGGSSNJAWNFSP-YVLHZVERSA-N	-2	0	411.439	3.608	40	0		HHABRL
O=C([O-])CCSc1nc2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2s1	ZINC000197650648	970003003	/nfs/dbraw/zinc/00/30/03/970003003.db2.gz	XMMQBZGTSJXDSF-NEPJUHHUSA-N	-2	0	408.501	3.693	40	0		HHABRL
COc1ccc(C([O-])=CC(=O)c2c([O-])c(Br)c(OC)cc2OC)cc1	ZINC000004715455	557586104	/nfs/dbraw/zinc/58/61/04/557586104.db2.gz	MZWQWWOFHBRQRP-UHFFFAOYSA-N	-2	0	409.232	3.636	40	0		HHABRL
Cc1nnc(S/C(=C\c2ccccc2OCc2ccc(C(=O)[O-])cc2)C(=O)[O-])o1	ZINC000007603704	569337795	/nfs/dbraw/zinc/33/77/95/569337795.db2.gz	SWUYSBPTXMYWTL-YVLHZVERSA-N	-2	0	412.423	3.873	40	0		HHABRL
CC(C)(C)[C@](CC(=O)[O-])(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000056956146	558887062	/nfs/dbraw/zinc/88/70/62/558887062.db2.gz	CCFVNZZXZCFXGP-HSZRJFAPSA-N	-2	0	411.454	3.869	40	0		HHABRL
O=C([O-])[C@H](Cc1ccc(O)cc1)c1ccc([C@@H](Cc2ccc(O)cc2)C(=O)[O-])cc1	ZINC000001664781	557279210	/nfs/dbraw/zinc/27/92/10/557279210.db2.gz	UWYZLYFQPTTZJU-FGZHOGPDSA-N	-2	0	406.434	3.920	40	0		HHABRL
Cc1cc(S(=O)(=O)[N-]c2nnc3c4ccccc4ccn23)c([S-])cc1Cl	ZINC000001650665	557278883	/nfs/dbraw/zinc/27/88/83/557278883.db2.gz	UMDVSDCCSPVKBC-UHFFFAOYSA-N	-2	0	404.904	3.934	40	0		HHABRL
Cc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1csc(C(=O)Nc2ccccc2)c1	ZINC000013996899	559132595	/nfs/dbraw/zinc/13/25/95/559132595.db2.gz	GNKBQEXYZZRNCI-UHFFFAOYSA-N	-2	0	416.480	3.808	40	0		HHABRL
Cc1cc([O-])c(CC(Cc2c([O-])cc(C)oc2=O)c2cccc(Cl)c2)c(=O)o1	ZINC000016756432	558805805	/nfs/dbraw/zinc/80/58/05/558805805.db2.gz	DGVSMEDOBASZOR-UHFFFAOYSA-N	-2	0	402.830	3.843	40	0		HHABRL
CCc1nnc(S/C(=C\c2cc(Cl)cc(Br)c2[O-])C(=O)[O-])o1	ZINC000007603398	560751849	/nfs/dbraw/zinc/75/18/49/560751849.db2.gz	PKPWQVKWOMLRSX-WTKPLQERSA-N	-2	0	405.657	3.971	40	0		HHABRL
CCc1nc(SC(=Cc2cc(Cl)cc(Br)c2[O-])C(=O)[O-])n[nH]1	ZINC000007342591	569337119	/nfs/dbraw/zinc/33/71/19/569337119.db2.gz	YOGHYHNKJRGHHI-WTKPLQERSA-N	-2	0	404.673	3.706	40	0		HHABRL
O=C([O-])C[C@]1(C(=O)[O-])C[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl	ZINC000001670632	557279835	/nfs/dbraw/zinc/27/98/35/557279835.db2.gz	YLTMIXPEXAWHSH-VGMNWLOBSA-N	-2	0	402.872	3.768	40	0		HHABRL
Cc1cc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c(Cl)cc1Br	ZINC000096305774	559109099	/nfs/dbraw/zinc/10/90/99/559109099.db2.gz	RREISYDUTCDDJG-UHFFFAOYSA-N	-2	0	404.669	3.910	40	0		HHABRL
O=c1[nH]c2ccccc2c([O-])c1C(c1ccco1)c1c(=O)[nH]c2ccccc2c1[O-]	ZINC000007343683	560750340	/nfs/dbraw/zinc/75/03/40/560750340.db2.gz	LPOCESLQERYBJU-UHFFFAOYSA-N	-2	0	400.390	3.554	40	0		HHABRL
Cc1nnc(S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C(=O)[O-])o1	ZINC000007603733	569337848	/nfs/dbraw/zinc/33/78/48/569337848.db2.gz	PPKRQKVCFRPXBK-YVLHZVERSA-N	-2	0	412.423	3.873	40	0		HHABRL
O=C([O-])Cc1c(-c2noc(-c3ccccc3)c2CC(=O)[O-])noc1-c1ccccc1	ZINC000001588248	557274490	/nfs/dbraw/zinc/27/44/90/557274490.db2.gz	DAWBUXRYZQANRK-UHFFFAOYSA-N	-2	0	404.378	3.918	40	0		HHABRL
O=C([O-])CCSc1nc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])cc2s1	ZINC000197650655	560881990	/nfs/dbraw/zinc/88/19/90/560881990.db2.gz	XMMQBZGTSJXDSF-RYUDHWBXSA-N	-2	0	408.501	3.693	40	0		HHABRL