smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2N2C[C@@H]3OCCN(C)[C@H]3C2)cc1	ZINC001164664671	719383512	/nfs/dbraw/zinc/38/35/12/719383512.db2.gz	BTCRAVYRBKLWDS-PMACEKPBSA-N	-1	1	439.541	2.258	20	0		IEADMM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CCN2C[C@@H](OCc3cccnc3)C[C@H]2C1	ZINC001164868107	721193164	/nfs/dbraw/zinc/19/31/64/721193164.db2.gz	KPZLPOHYTSOBLT-KBPBESRZSA-N	-1	1	439.850	2.248	20	0		IEADMM
O=S(=O)([N-]c1cccc(F)c1)c1cccnc1N1C[C@H]2CN(CC3CC3)C[C@@H](C1)O2	ZINC001164968115	722076396	/nfs/dbraw/zinc/07/63/96/722076396.db2.gz	RDORATSOQBRBBY-KDURUIRLSA-N	-1	1	432.521	2.321	20	0		IEADMM
COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N[C@]2(C(=O)[O-])CCSC2)cc1	ZINC000537411252	939270928	/nfs/dbraw/zinc/27/09/28/939270928.db2.gz	KYAFKCGNPUJTAB-LJQANCHMSA-N	-1	1	436.511	2.186	20	0		IEADMM
O=C([O-])[C@@H](Cc1cn(-c2ccccc2)nn1)NCc1cn(-c2ccc(F)cc2Cl)nn1	ZINC000426744648	1126086066	/nfs/dbraw/zinc/08/60/66/1126086066.db2.gz	DKOYGVGSFYJRRS-GOSISDBHSA-N	-1	1	441.854	2.426	20	0		IEADMM
Cc1ccccc1S(=O)(=O)[N-]c1nc2ccccc2nc1N1C[C@@H]2[C@H](C1)OCCN2C	ZINC001164668738	719441707	/nfs/dbraw/zinc/44/17/07/719441707.db2.gz	KGPDQYRLLWZGDN-MOPGFXCFSA-N	-1	1	439.541	2.258	20	0		IEADMM
CC(=O)[N-]S(=O)(=O)c1ccc(N2CCC3(CCCN3Cc3csc(C)n3)CC2)nc1	ZINC001164694001	719815427	/nfs/dbraw/zinc/81/54/27/719815427.db2.gz	ZOSHBGSBVBJBFI-UHFFFAOYSA-N	-1	1	449.602	2.306	20	0		IEADMM
CC(=O)[N-]S(=O)(=O)c1ccc(N2CCC[C@]3(CCN3Cc3cccc(F)c3)C2)nc1	ZINC001164997831	722210583	/nfs/dbraw/zinc/21/05/83/722210583.db2.gz	SIIFZGOMQSXJJD-NRFANRHFSA-N	-1	1	432.521	2.290	20	0		IEADMM
Cc1nc(C(=O)N[C@@H](C(=O)[O-])c2ccc(Cl)c(F)c2)nn1-c1nnc(C(F)(F)F)[nH]1	ZINC000538468452	939273591	/nfs/dbraw/zinc/27/35/91/939273591.db2.gz	YVFVJFYUOQZZCW-SECBINFHSA-N	-1	1	447.736	2.061	20	0		IEADMM
CCc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@]3(C(=O)[O-])CCOC3)ccc2OC)cc1	ZINC000539616084	939287602	/nfs/dbraw/zinc/28/76/02/939287602.db2.gz	ONHYEXFWKXDAID-OAQYLSRUSA-N	-1	1	448.497	2.032	20	0		IEADMM
CN1CCO[C@H]2CN(c3nc4ccccc4nc3[N-]S(=O)(=O)c3cccs3)C[C@H]21	ZINC001164673180	719445603	/nfs/dbraw/zinc/44/56/03/719445603.db2.gz	SSWDMGUYLPAQOL-CVEARBPZSA-N	-1	1	431.543	2.011	20	0		IEADMM
CN1CCO[C@@H]2CN(c3nc4ccccc4nc3[N-]S(=O)(=O)c3cccs3)C[C@@H]21	ZINC001164673184	719446452	/nfs/dbraw/zinc/44/64/52/719446452.db2.gz	SSWDMGUYLPAQOL-JKSUJKDBSA-N	-1	1	431.543	2.011	20	0		IEADMM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CCc2ncc(CN3CCCC3)n2CC1	ZINC001164740852	720596582	/nfs/dbraw/zinc/59/65/82/720596582.db2.gz	JLFNEDJQMYIJAB-UHFFFAOYSA-N	-1	1	426.855	2.228	20	0		IEADMM
COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N[C@H](C(=O)[O-])[C@@H]2CCCOC2)cc1	ZINC000432104704	939174776	/nfs/dbraw/zinc/17/47/76/939174776.db2.gz	AGDZSYHHRZUOSJ-BEFAXECRSA-N	-1	1	448.497	2.106	20	0		IEADMM
COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N[C@@H](C(=O)[O-])[C@H]2CCCOC2)cc1	ZINC000432104706	939174826	/nfs/dbraw/zinc/17/48/26/939174826.db2.gz	AGDZSYHHRZUOSJ-HNAYVOBHSA-N	-1	1	448.497	2.106	20	0		IEADMM
Cn1cc(-c2nc(C(=O)N[C@@]3(C(=O)[O-])CCCN(Cc4ccccc4)C3)cs2)cn1	ZINC001123371874	939822053	/nfs/dbraw/zinc/82/20/53/939822053.db2.gz	DMXCGQQVILJUNF-NRFANRHFSA-N	-1	1	425.514	2.393	20	0		IEADMM
Cc1nc(C(=O)N[C@H](C(=O)[O-])c2ccc(Cl)c(F)c2)nn1-c1nnc(C(F)(F)F)[nH]1	ZINC000538468453	939273479	/nfs/dbraw/zinc/27/34/79/939273479.db2.gz	YVFVJFYUOQZZCW-VIFPVBQESA-N	-1	1	447.736	2.061	20	0		IEADMM
Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2N2C[C@H]3OCCN(C)[C@H]3C2)cc1	ZINC001164664675	719383246	/nfs/dbraw/zinc/38/32/46/719383246.db2.gz	BTCRAVYRBKLWDS-VQTJNVASSA-N	-1	1	439.541	2.258	20	0		IEADMM
Cc1cccc(S(=O)(=O)[N-]c2nc3ccccc3nc2N2C[C@@H]3OCCN(C)[C@H]3C2)c1	ZINC001164666432	719439066	/nfs/dbraw/zinc/43/90/66/719439066.db2.gz	BYNYNVGHJFUXEP-PMACEKPBSA-N	-1	1	439.541	2.258	20	0		IEADMM
CN1CCO[C@H]2CN(c3nc4ccccc4nc3[N-]S(=O)(=O)c3cccs3)C[C@@H]21	ZINC001164673181	719445039	/nfs/dbraw/zinc/44/50/39/719445039.db2.gz	SSWDMGUYLPAQOL-HOTGVXAUSA-N	-1	1	431.543	2.011	20	0		IEADMM
CN1CCO[C@@H]2CN(c3nc4ccccc4nc3[N-]S(=O)(=O)c3cccs3)C[C@H]21	ZINC001164673182	719445342	/nfs/dbraw/zinc/44/53/42/719445342.db2.gz	SSWDMGUYLPAQOL-HZPDHXFCSA-N	-1	1	431.543	2.011	20	0		IEADMM
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)[O-])[C@H]2CCCOC2)c1	ZINC000432132243	939183118	/nfs/dbraw/zinc/18/31/18/939183118.db2.gz	ANGNYXRACMORJZ-HNAYVOBHSA-N	-1	1	448.497	2.106	20	0		IEADMM
Cn1cc(-c2nc(C(=O)N[C@]3(C(=O)[O-])CCCN(Cc4ccccc4)C3)cs2)cn1	ZINC001123371875	939821505	/nfs/dbraw/zinc/82/15/05/939821505.db2.gz	DMXCGQQVILJUNF-OAQYLSRUSA-N	-1	1	425.514	2.393	20	0		IEADMM
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N[C@]2(C(=O)[O-])CCSC2)c1	ZINC000540703769	939292754	/nfs/dbraw/zinc/29/27/54/939292754.db2.gz	OCUZUJCEHUTMIQ-LJQANCHMSA-N	-1	1	436.511	2.186	20	0		IEADMM
Cc1cccc(S(=O)(=O)[N-]c2nc3ccccc3nc2N2C[C@H]3OCCN(C)[C@H]3C2)c1	ZINC001164666434	719439898	/nfs/dbraw/zinc/43/98/98/719439898.db2.gz	BYNYNVGHJFUXEP-VQTJNVASSA-N	-1	1	439.541	2.258	20	0		IEADMM
Cc1ccccc1S(=O)(=O)[N-]c1nc2ccccc2nc1N1C[C@@H]2OCCN(C)[C@H]2C1	ZINC001164668739	719440537	/nfs/dbraw/zinc/44/05/37/719440537.db2.gz	KGPDQYRLLWZGDN-OALUTQOASA-N	-1	1	439.541	2.258	20	0		IEADMM
Cc1nc(C(=O)N[C@@H](C(=O)[O-])c2ccc3ccccc3c2)nn1-c1nnc(C(F)(F)F)[nH]1	ZINC000431873766	939166296	/nfs/dbraw/zinc/16/62/96/939166296.db2.gz	VERDIFPOLPBDMH-CYBMUJFWSA-N	-1	1	445.361	2.422	20	0		IEADMM
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N[C@@]2(C(=O)[O-])CCSC2)c1	ZINC000540703768	939292716	/nfs/dbraw/zinc/29/27/16/939292716.db2.gz	OCUZUJCEHUTMIQ-IBGZPJMESA-N	-1	1	436.511	2.186	20	0		IEADMM
Cc1ccccc1S(=O)(=O)[N-]c1nc2ccccc2nc1N1C[C@H]2OCCN(C)[C@@H]2C1	ZINC001164668741	719441901	/nfs/dbraw/zinc/44/19/01/719441901.db2.gz	KGPDQYRLLWZGDN-RTBURBONSA-N	-1	1	439.541	2.258	20	0		IEADMM
CC(=O)[N-]S(=O)(=O)c1ccc(N2CCC[C@@]3(CCN3Cc3cccc(F)c3)C2)nc1	ZINC001164997832	722210423	/nfs/dbraw/zinc/21/04/23/722210423.db2.gz	SIIFZGOMQSXJJD-OAQYLSRUSA-N	-1	1	432.521	2.290	20	0		IEADMM
O=C([O-])[C@H](Cc1cn(-c2ccccc2)nn1)NCc1cn(-c2ccc(F)cc2Cl)nn1	ZINC000426744650	1126086138	/nfs/dbraw/zinc/08/61/38/1126086138.db2.gz	DKOYGVGSFYJRRS-SFHVURJKSA-N	-1	1	441.854	2.426	20	0		IEADMM
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)[O-])[C@@H]2CCCOC2)c1	ZINC000432132242	939183049	/nfs/dbraw/zinc/18/30/49/939183049.db2.gz	ANGNYXRACMORJZ-DNVCBOLYSA-N	-1	1	448.497	2.106	20	0		IEADMM
O=C([O-])[C@H](Cc1cn(-c2ccccc2)nn1)NCc1cn(-c2ccc(F)c(Cl)c2)nn1	ZINC000426757948	1126088100	/nfs/dbraw/zinc/08/81/00/1126088100.db2.gz	QTDFLQKONROOSL-IBGZPJMESA-N	-1	1	441.854	2.426	20	0		IEADMM
Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2N2C[C@@H]3[C@H](C2)OCCN3C)cc1	ZINC001164664674	719383708	/nfs/dbraw/zinc/38/37/08/719383708.db2.gz	BTCRAVYRBKLWDS-UXHICEINSA-N	-1	1	439.541	2.258	20	0		IEADMM
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)[O-])[C@H]2CCCOC2)c1	ZINC000432132244	939183039	/nfs/dbraw/zinc/18/30/39/939183039.db2.gz	ANGNYXRACMORJZ-KXBFYZLASA-N	-1	1	448.497	2.106	20	0		IEADMM
COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N[C@@]2(C(=O)[O-])CCSC2)cc1	ZINC000537411238	939270800	/nfs/dbraw/zinc/27/08/00/939270800.db2.gz	KYAFKCGNPUJTAB-IBGZPJMESA-N	-1	1	436.511	2.186	20	0		IEADMM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CCN2C[C@@H](OCc3cccnc3)C[C@@H]2C1	ZINC001164868108	721192677	/nfs/dbraw/zinc/19/26/77/721192677.db2.gz	KPZLPOHYTSOBLT-KGLIPLIRSA-N	-1	1	439.850	2.248	20	0		IEADMM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CCN2C[C@H](OCc3cccnc3)C[C@@H]2C1	ZINC001164868110	721193777	/nfs/dbraw/zinc/19/37/77/721193777.db2.gz	KPZLPOHYTSOBLT-ZIAGYGMSSA-N	-1	1	439.850	2.248	20	0		IEADMM
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)[O-])[C@@H]2CCCOC2)c1	ZINC000432132241	939182995	/nfs/dbraw/zinc/18/29/95/939182995.db2.gz	ANGNYXRACMORJZ-BEFAXECRSA-N	-1	1	448.497	2.106	20	0		IEADMM
Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2N2C[C@H]3OCCN(C)[C@@H]3C2)cc1	ZINC001164664676	719383461	/nfs/dbraw/zinc/38/34/61/719383461.db2.gz	BTCRAVYRBKLWDS-WOJBJXKFSA-N	-1	1	439.541	2.258	20	0		IEADMM
Cc1cccc(S(=O)(=O)[N-]c2nc3ccccc3nc2N2C[C@H]3OCCN(C)[C@@H]3C2)c1	ZINC001164666435	719439106	/nfs/dbraw/zinc/43/91/06/719439106.db2.gz	BYNYNVGHJFUXEP-WOJBJXKFSA-N	-1	1	439.541	2.258	20	0		IEADMM
Cc1ccccc1S(=O)(=O)[N-]c1nc2ccccc2nc1N1C[C@H]2OCCN(C)[C@H]2C1	ZINC001164668740	719441206	/nfs/dbraw/zinc/44/12/06/719441206.db2.gz	KGPDQYRLLWZGDN-RBUKOAKNSA-N	-1	1	439.541	2.258	20	0		IEADMM
COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N[C@@H](C(=O)[O-])[C@@H]2CCCOC2)cc1	ZINC000432104705	939174461	/nfs/dbraw/zinc/17/44/61/939174461.db2.gz	AGDZSYHHRZUOSJ-DNVCBOLYSA-N	-1	1	448.497	2.106	20	0		IEADMM
COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N[C@H](C(=O)[O-])[C@H]2CCCOC2)cc1	ZINC000432104707	939174591	/nfs/dbraw/zinc/17/45/91/939174591.db2.gz	AGDZSYHHRZUOSJ-KXBFYZLASA-N	-1	1	448.497	2.106	20	0		IEADMM
CCc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@]3(C(=O)[O-])CCOC3)ccc2OC)cc1	ZINC000539616081	939287632	/nfs/dbraw/zinc/28/76/32/939287632.db2.gz	ONHYEXFWKXDAID-NRFANRHFSA-N	-1	1	448.497	2.032	20	0		IEADMM
O=C([O-])[C@@H](Cc1cn(-c2ccccc2)nn1)NCc1cn(-c2ccc(F)c(Cl)c2)nn1	ZINC000426757949	1126088092	/nfs/dbraw/zinc/08/80/92/1126088092.db2.gz	QTDFLQKONROOSL-LJQANCHMSA-N	-1	1	441.854	2.426	20	0		IEADMM
Cc1cccc(S(=O)(=O)[N-]c2nc3ccccc3nc2N2C[C@@H]3[C@H](C2)OCCN3C)c1	ZINC001164666433	719440114	/nfs/dbraw/zinc/44/01/14/719440114.db2.gz	BYNYNVGHJFUXEP-UXHICEINSA-N	-1	1	439.541	2.258	20	0		IEADMM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1	ZINC001164868109	721194030	/nfs/dbraw/zinc/19/40/30/721194030.db2.gz	KPZLPOHYTSOBLT-UONOGXRCSA-N	-1	1	439.850	2.248	20	0		IEADMM
Cc1nc(C(=O)N[C@H](C(=O)[O-])c2ccc3ccccc3c2)nn1-c1nnc(C(F)(F)F)[nH]1	ZINC000431873769	939166570	/nfs/dbraw/zinc/16/65/70/939166570.db2.gz	VERDIFPOLPBDMH-ZDUSSCGKSA-N	-1	1	445.361	2.422	20	0		IEADMM