smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NC3(C(=O)[O-])CCCC3)c2)c1	ZINC000499183446	939231125	/nfs/dbraw/zinc/23/11/25/939231125.db2.gz	BMPHFMHICMWIJJ-UHFFFAOYSA-N	-2	1	416.499	3.231	20	0		HGADML
C[C@](NC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1)(C(=O)[O-])c1ccccc1	ZINC000675980015	939864415	/nfs/dbraw/zinc/86/44/15/939864415.db2.gz	VCGAQPHFXWKFJP-JOCHJYFZSA-N	-2	1	424.478	3.217	20	0		HGADML
C[C@@](NC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1)(C(=O)[O-])c1ccccc1	ZINC000675980016	939864423	/nfs/dbraw/zinc/86/44/23/939864423.db2.gz	VCGAQPHFXWKFJP-QFIPXVFZSA-N	-2	1	424.478	3.217	20	0		HGADML
Cc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)NC2(C(=O)[O-])CCCCC2)cc1	ZINC000485458266	939230406	/nfs/dbraw/zinc/23/04/06/939230406.db2.gz	UWIRNYONRKLIQU-UHFFFAOYSA-N	-2	1	416.499	3.313	20	0		HGADML
C[C@](NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)(C(=O)[O-])c1ccccc1	ZINC000675981800	939866038	/nfs/dbraw/zinc/86/60/38/939866038.db2.gz	NHMNDQVGCMURBP-JOCHJYFZSA-N	-2	1	424.478	3.217	20	0		HGADML
Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NC3(C(=O)[O-])CCCCC3)cc2)cc1	ZINC000485447647	939229825	/nfs/dbraw/zinc/22/98/25/939229825.db2.gz	RVYMFRTYSLKJOB-UHFFFAOYSA-N	-2	1	416.499	3.313	20	0		HGADML
Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N[C@](C)(C(=O)[O-])C3CC3)ccc2C)c1	ZINC000540705676	939293946	/nfs/dbraw/zinc/29/39/46/939293946.db2.gz	VJNDGFKETNVMDH-NRFANRHFSA-N	-2	1	416.499	3.087	20	0		HGADML
O=S(=O)([N-]c1cc(Cl)ccc1N1CCOCC1)c1cccc(Cl)c1[O-]	ZINC000555530343	450602795	/nfs/dbraw/zinc/60/27/95/450602795.db2.gz	YGGXZMQQOQABIG-UHFFFAOYSA-N	-2	1	403.287	3.336	20	0		HGADML
O=C([O-])C1(NC(=O)c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)CCCC1	ZINC000533184120	939264806	/nfs/dbraw/zinc/26/48/06/939264806.db2.gz	JSLRPKJXDXCLOU-UHFFFAOYSA-N	-2	1	422.890	3.268	20	0		HGADML
Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)N[C@](C)(C(=O)[O-])C3CC3)c2)c1	ZINC000539605841	939285813	/nfs/dbraw/zinc/28/58/13/939285813.db2.gz	LIGXPKHIQAUECA-NRFANRHFSA-N	-2	1	416.499	3.087	20	0		HGADML
Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N[C@H](C(=O)[O-])c3ccccc3)cc2)cc1	ZINC000426720600	939144850	/nfs/dbraw/zinc/14/48/50/939144850.db2.gz	NWGMRQJRYRHUQA-FQEVSTJZSA-N	-2	1	424.478	3.352	20	0		HGADML
O=C([O-])[C@H](NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)c1ccccc1	ZINC000428049284	939148040	/nfs/dbraw/zinc/14/80/40/939148040.db2.gz	RAPZWTZRNJWKQL-LJQANCHMSA-N	-2	1	410.451	3.043	20	0		HGADML
Cc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)N[C@H](C(=O)[O-])c2ccccc2)cc1	ZINC000426692337	939142703	/nfs/dbraw/zinc/14/27/03/939142703.db2.gz	QYDUABLKSIUYMV-FQEVSTJZSA-N	-2	1	424.478	3.352	20	0		HGADML
NC(=O)c1cccc(Oc2ccc([N-]S(=O)(=O)c3cccc(Cl)c3[O-])cn2)c1	ZINC000436480290	450603196	/nfs/dbraw/zinc/60/31/96/450603196.db2.gz	ZQUWYJAPWVJRCR-UHFFFAOYSA-N	-2	1	419.846	3.133	20	0		HGADML
O=C([O-])C1(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)CCCCCC1	ZINC000431982135	939170936	/nfs/dbraw/zinc/17/09/36/939170936.db2.gz	BMGVPVWGHCKHNZ-UHFFFAOYSA-N	-2	1	416.499	3.395	20	0		HGADML
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@](C)(C(=O)[O-])C3CC3)cc2)cc1C	ZINC000538506100	939278388	/nfs/dbraw/zinc/27/83/88/939278388.db2.gz	DAYXTPIEANFYPV-NRFANRHFSA-N	-2	1	416.499	3.087	20	0		HGADML
Cc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N[C@](C)(C(=O)[O-])C3CC3)c2)c1	ZINC000539603636	939283420	/nfs/dbraw/zinc/28/34/20/939283420.db2.gz	IVRRJNIIKFYPSL-NRFANRHFSA-N	-2	1	416.499	3.087	20	0		HGADML
O=C([O-])C1(NC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)CCCCCC1	ZINC000431984700	939170685	/nfs/dbraw/zinc/17/06/85/939170685.db2.gz	ZWJDTGOZDIXEIQ-UHFFFAOYSA-N	-2	1	416.499	3.395	20	0		HGADML
Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)NC3(C(=O)[O-])CCCCC3)c2)c1	ZINC000485444939	939230010	/nfs/dbraw/zinc/23/00/10/939230010.db2.gz	IPKWBFIJDUYUMK-UHFFFAOYSA-N	-2	1	416.499	3.313	20	0		HGADML
Cc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N[C@@](C)(C(=O)[O-])C3CC3)c2)c1	ZINC000539603637	939283443	/nfs/dbraw/zinc/28/34/43/939283443.db2.gz	IVRRJNIIKFYPSL-OAQYLSRUSA-N	-2	1	416.499	3.087	20	0		HGADML
C[C@@](NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)(C(=O)[O-])c1ccccc1	ZINC000675981802	939866010	/nfs/dbraw/zinc/86/60/10/939866010.db2.gz	NHMNDQVGCMURBP-QFIPXVFZSA-N	-2	1	424.478	3.217	20	0		HGADML
Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)N[C@@H](C(=O)[O-])c3ccccc3)c2)cc1	ZINC000428051539	939148117	/nfs/dbraw/zinc/14/81/17/939148117.db2.gz	DZPHCBUADVRHTO-HXUWFJFHSA-N	-2	1	424.478	3.352	20	0		HGADML
O=C([O-])C1(NC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)CCCCC1	ZINC000485462122	939230386	/nfs/dbraw/zinc/23/03/86/939230386.db2.gz	HPVRPYHMXYVVMX-UHFFFAOYSA-N	-2	1	402.472	3.005	20	0		HGADML
Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)N[C@H](C(=O)[O-])c3ccccc3)c2)c1	ZINC000426688786	939142288	/nfs/dbraw/zinc/14/22/88/939142288.db2.gz	SELJZBDKKLZALL-FQEVSTJZSA-N	-2	1	424.478	3.352	20	0		HGADML
Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NC3(C(=O)[O-])CCCC3)ccc2C)c1	ZINC000499180691	939230723	/nfs/dbraw/zinc/23/07/23/939230723.db2.gz	KWLNWTJQWDENFY-UHFFFAOYSA-N	-2	1	416.499	3.231	20	0		HGADML
Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)NC3(C(=O)[O-])CCCC3)c2)c1	ZINC000499202640	939231090	/nfs/dbraw/zinc/23/10/90/939231090.db2.gz	NLAIJBCQQWSFRR-UHFFFAOYSA-N	-2	1	416.499	3.231	20	0		HGADML
Cc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)N[C@@H](C(=O)[O-])c2ccccc2)cc1	ZINC000428033642	939147206	/nfs/dbraw/zinc/14/72/06/939147206.db2.gz	QYDUABLKSIUYMV-HXUWFJFHSA-N	-2	1	424.478	3.352	20	0		HGADML
Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)NC3(C(=O)[O-])CCCC3)cc2)ccc1F	ZINC000499189167	939231197	/nfs/dbraw/zinc/23/11/97/939231197.db2.gz	IHGJZSMTJAIMKJ-UHFFFAOYSA-N	-2	1	420.462	3.062	20	0		HGADML
Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)N[C@@](C)(C(=O)[O-])C3CC3)c2)c1	ZINC000539605842	939285937	/nfs/dbraw/zinc/28/59/37/939285937.db2.gz	LIGXPKHIQAUECA-OAQYLSRUSA-N	-2	1	416.499	3.087	20	0		HGADML
Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)N[C@H](C(=O)[O-])c3ccccc3)c2)cc1	ZINC000426714726	939144877	/nfs/dbraw/zinc/14/48/77/939144877.db2.gz	DZPHCBUADVRHTO-FQEVSTJZSA-N	-2	1	424.478	3.352	20	0		HGADML
O=C([O-])C1(NC(=O)Nc2cccc(S(=O)(=O)[N-]c3ccccc3)c2)CCCCC1	ZINC000519620338	939252697	/nfs/dbraw/zinc/25/26/97/939252697.db2.gz	AKTSKNGRNBPJDW-UHFFFAOYSA-N	-2	1	417.487	3.396	20	0		HGADML
Cc1cccc([N-]S(=O)(=O)c2ccc(C(=O)N[C@](C)(C(=O)[O-])C3CC3)cc2)c1C	ZINC000539605815	939285852	/nfs/dbraw/zinc/28/58/52/939285852.db2.gz	JTWFNIJBQAPAJT-NRFANRHFSA-N	-2	1	416.499	3.087	20	0		HGADML
C[C@](NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1)(C(=O)[O-])c1ccccc1	ZINC000675981129	939865728	/nfs/dbraw/zinc/86/57/28/939865728.db2.gz	GBOIWESJSHTRRU-JOCHJYFZSA-N	-2	1	424.478	3.217	20	0		HGADML
C[C@@](NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1)(C(=O)[O-])c1ccccc1	ZINC000675981131	939865737	/nfs/dbraw/zinc/86/57/37/939865737.db2.gz	GBOIWESJSHTRRU-QFIPXVFZSA-N	-2	1	424.478	3.217	20	0		HGADML
Cc1cccc([N-]S(=O)(=O)c2ccc(C(=O)NC3(C(=O)[O-])CCCC3)cc2)c1C	ZINC000499197118	939231101	/nfs/dbraw/zinc/23/11/01/939231101.db2.gz	XNTDOBQTOJKIIQ-UHFFFAOYSA-N	-2	1	416.499	3.231	20	0		HGADML
Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1C(=O)NC1(C(=O)[O-])CCCC1	ZINC000499203336	939231116	/nfs/dbraw/zinc/23/11/16/939231116.db2.gz	QMVXKBFZDGASAB-UHFFFAOYSA-N	-2	1	420.462	3.062	20	0		HGADML
C[C@](NC(=O)c1cccc(S(=O)(=O)[N-]c2cccc(Cl)c2)c1)(C(=O)[O-])C1CC1	ZINC000538502771	939274783	/nfs/dbraw/zinc/27/47/83/939274783.db2.gz	LFHCYMLFUMAVCX-LJQANCHMSA-N	-2	1	422.890	3.124	20	0		HGADML
O=C([O-])C1(NC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)CCCCCC1	ZINC000431986354	939170974	/nfs/dbraw/zinc/17/09/74/939170974.db2.gz	MCSBWCOLYGFBEU-UHFFFAOYSA-N	-2	1	416.499	3.395	20	0		HGADML
O=S(=O)([N-]c1cccc(Cl)c1N1CCOCC1)c1cccc(Cl)c1[O-]	ZINC000549721989	450603209	/nfs/dbraw/zinc/60/32/09/450603209.db2.gz	ZKCPFHCLMIRUIE-UHFFFAOYSA-N	-2	1	403.287	3.336	20	0		HGADML
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NC3(C(=O)[O-])CCCC3)cc2)cc1C	ZINC000499201647	939231186	/nfs/dbraw/zinc/23/11/86/939231186.db2.gz	JJFMIQWXZSZETP-UHFFFAOYSA-N	-2	1	416.499	3.231	20	0		HGADML
Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC3(C(=O)[O-])CCCCC3)c2)cc1	ZINC000485446887	939229873	/nfs/dbraw/zinc/22/98/73/939229873.db2.gz	PLJPEEYTCMJPSE-UHFFFAOYSA-N	-2	1	416.499	3.313	20	0		HGADML
O=C([O-])C1(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)CCCCC1	ZINC000485456835	939230409	/nfs/dbraw/zinc/23/04/09/939230409.db2.gz	UXPZIMZZGRHDEJ-UHFFFAOYSA-N	-2	1	402.472	3.005	20	0		HGADML
O=C([O-])C1(NC(=O)Nc2cccc(S(=O)(=O)[N-]c3ccccc3)c2)CCCC1	ZINC000562432975	939328862	/nfs/dbraw/zinc/32/88/62/939328862.db2.gz	ZVSXDWNBGUBQPX-UHFFFAOYSA-N	-2	1	403.460	3.006	20	0		HGADML
Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)N[C@@H](C(=O)[O-])c3ccccc3)c2)c1	ZINC000428034160	939147144	/nfs/dbraw/zinc/14/71/44/939147144.db2.gz	SELJZBDKKLZALL-HXUWFJFHSA-N	-2	1	424.478	3.352	20	0		HGADML
O=C([O-])C1(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)CCCCC1	ZINC000485462159	939230330	/nfs/dbraw/zinc/23/03/30/939230330.db2.gz	IABSIUJOTRUKHY-UHFFFAOYSA-N	-2	1	420.462	3.144	20	0		HGADML
Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NC3(C(=O)[O-])CCCC3)cc2)cc1C	ZINC000533183897	939264162	/nfs/dbraw/zinc/26/41/62/939264162.db2.gz	IVPBQZGZEBUPSS-UHFFFAOYSA-N	-2	1	416.499	3.231	20	0		HGADML
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@@](C)(C(=O)[O-])C3CC3)cc2)cc1C	ZINC000538506101	939278519	/nfs/dbraw/zinc/27/85/19/939278519.db2.gz	DAYXTPIEANFYPV-OAQYLSRUSA-N	-2	1	416.499	3.087	20	0		HGADML
Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N[C@@H](C(=O)[O-])c3ccccc3)cc2)cc1	ZINC000428057448	939147832	/nfs/dbraw/zinc/14/78/32/939147832.db2.gz	NWGMRQJRYRHUQA-HXUWFJFHSA-N	-2	1	424.478	3.352	20	0		HGADML
Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N[C@@](C)(C(=O)[O-])C3CC3)ccc2C)c1	ZINC000540705677	939294123	/nfs/dbraw/zinc/29/41/23/939294123.db2.gz	VJNDGFKETNVMDH-OAQYLSRUSA-N	-2	1	416.499	3.087	20	0		HGADML
O=C([O-])C1(NC(=O)c2cccc(S(=O)(=O)[N-]c3cccc(Cl)c3)c2)CCCC1	ZINC000499178161	939230571	/nfs/dbraw/zinc/23/05/71/939230571.db2.gz	SIZKCTUBHVHXMV-UHFFFAOYSA-N	-2	1	422.890	3.268	20	0		HGADML
Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc(C(=O)NC2(C(=O)[O-])CCCC2)cc1	ZINC000499167168	939230712	/nfs/dbraw/zinc/23/07/12/939230712.db2.gz	GRNZBHGZZRXGKM-UHFFFAOYSA-N	-2	1	420.462	3.062	20	0		HGADML
C[C@@](NC(=O)c1cccc(S(=O)(=O)[N-]c2cccc(Cl)c2)c1)(C(=O)[O-])C1CC1	ZINC000538502770	939274743	/nfs/dbraw/zinc/27/47/43/939274743.db2.gz	LFHCYMLFUMAVCX-IBGZPJMESA-N	-2	1	422.890	3.124	20	0		HGADML
Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@@](C)(C(=O)[O-])C3CC3)ccc2C)cc1	ZINC000539604717	939284357	/nfs/dbraw/zinc/28/43/57/939284357.db2.gz	ADBFZNXVMBMWRI-OAQYLSRUSA-N	-2	1	416.499	3.087	20	0		HGADML
Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@](C)(C(=O)[O-])C3CC3)ccc2C)cc1	ZINC000539604716	939284434	/nfs/dbraw/zinc/28/44/34/939284434.db2.gz	ADBFZNXVMBMWRI-NRFANRHFSA-N	-2	1	416.499	3.087	20	0		HGADML
Cc1ccc(C(=O)NC2(C(=O)[O-])CCCC2)cc1S(=O)(=O)[N-]c1ccc(F)cc1	ZINC000676210451	939868093	/nfs/dbraw/zinc/86/80/93/939868093.db2.gz	ZUKCVYKLHTWDMT-UHFFFAOYSA-N	-2	1	420.462	3.062	20	0		HGADML
Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)NC3(C(=O)[O-])CCCC3)cc2)c1	ZINC000676210119	939868102	/nfs/dbraw/zinc/86/81/02/939868102.db2.gz	MXWBWRWBSWZGMO-UHFFFAOYSA-N	-2	1	416.499	3.231	20	0		HGADML
O=C([O-])C1(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)CCCCC1	ZINC000485459959	939230343	/nfs/dbraw/zinc/23/03/43/939230343.db2.gz	BOQYWLGFTHJPOT-UHFFFAOYSA-N	-2	1	420.462	3.144	20	0		HGADML
Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NC3(C(=O)[O-])CCCC3)ccc2C)cc1	ZINC000499206307	939231259	/nfs/dbraw/zinc/23/12/59/939231259.db2.gz	ZSWSMZJEWFEYSW-UHFFFAOYSA-N	-2	1	416.499	3.231	20	0		HGADML
Cc1cccc([N-]S(=O)(=O)c2ccc(C(=O)N[C@@](C)(C(=O)[O-])C3CC3)cc2)c1C	ZINC000539605816	939285899	/nfs/dbraw/zinc/28/58/99/939285899.db2.gz	JTWFNIJBQAPAJT-OAQYLSRUSA-N	-2	1	416.499	3.087	20	0		HGADML
O=C([O-])C1(NC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)CCCCC1	ZINC000485451057	939229785	/nfs/dbraw/zinc/22/97/85/939229785.db2.gz	ANDYUTIQQCIYCL-UHFFFAOYSA-N	-2	1	402.472	3.005	20	0		HGADML
O=C([O-])[C@@H](NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)c1ccccc1	ZINC000426696967	939143505	/nfs/dbraw/zinc/14/35/05/939143505.db2.gz	RAPZWTZRNJWKQL-IBGZPJMESA-N	-2	1	410.451	3.043	20	0		HGADML
Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NC3(C(=O)[O-])CCCC3)c2)cc1F	ZINC000499182495	939231242	/nfs/dbraw/zinc/23/12/42/939231242.db2.gz	XWDDDFCAPJPMJH-UHFFFAOYSA-N	-2	1	420.462	3.062	20	0		HGADML