smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO[C@@H](CNC(=O)[C@H](C)[N-]S(=O)(=O)c1c(C)noc1C)C(=O)[O-]	ZINC000263136633	293541191	/nfs/dbraw/zinc/54/11/91/293541191.db2.gz	UPNINMSNDVARDR-CBAPKCEASA-N	-2	3	349.365	-0.826	10	0		EBAEHL
Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)NC1(C(=O)[O-])CC1	ZINC000263134077	154254949	/nfs/dbraw/zinc/25/49/49/154254949.db2.gz	HMPTYBHSIIULEM-SSDOTTSWSA-N	-2	3	331.350	-0.308	10	0		EBAEHL
C[C@@H](O)[C@@H]([N-]S(=O)(=O)c1cncc(Br)c1)C(=O)[O-]	ZINC000044242880	376108506	/nfs/dbraw/zinc/10/85/06/376108506.db2.gz	GHXMUPLTCVSNLT-SVGQVSJJSA-N	-2	3	339.167	-0.044	10	0		EBAEHL
N[C@]1(CC(=O)[O-])C(CC(=O)[O-])(CC(=O)[O-])CCC[C@]1([NH3+])CC(=O)[O-]	ZINC000059836766	376189035	/nfs/dbraw/zinc/18/90/35/376189035.db2.gz	NSPPFRZQTREKEM-UONOGXRCSA-N	-3	3	346.336	-0.550	10	0		EBAEHL
N[C@]1(CC(=O)[O-])CCCC(CC(=O)[O-])(CC(=O)[O-])[C@]1([NH3+])CC(=O)[O-]	ZINC000059836766	376189038	/nfs/dbraw/zinc/18/90/38/376189038.db2.gz	NSPPFRZQTREKEM-UONOGXRCSA-N	-3	3	346.336	-0.550	10	0		EBAEHL
O=P([O-])([O-])C(NS(=O)(=O)c1ccccc1)P(=O)([O-])[O-]	ZINC000135707218	377044020	/nfs/dbraw/zinc/04/40/20/377044020.db2.gz	HVGLTRLVWUDEJR-UHFFFAOYSA-N	-4	3	331.179	-0.396	10	0		EBAEHL
Cc1ccc(S(=O)(=O)NC(P(=O)([O-])[O-])P(=O)([O-])[O-])cc1	ZINC000149987190	377150878	/nfs/dbraw/zinc/15/08/78/377150878.db2.gz	ZHULBIHONRXGPO-UHFFFAOYSA-N	-4	3	345.206	-0.088	10	0		EBAEHL
CO[C@@H](CNC(=O)[C@@H](C)[N-]S(=O)(=O)c1c(C)noc1C)C(=O)[O-]	ZINC000263136632	154254357	/nfs/dbraw/zinc/25/43/57/154254357.db2.gz	UPNINMSNDVARDR-APPZFPTMSA-N	-2	3	349.365	-0.826	10	0		EBAEHL
CC(C)C[C@H](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000005759680	379118597	/nfs/dbraw/zinc/11/85/97/379118597.db2.gz	QCSFMCFHVGTLFF-NHCYSSNCSA-N	-2	3	345.396	-0.455	10	0		EBAEHL
Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)NC1(C(=O)[O-])CC1	ZINC000263134079	154254866	/nfs/dbraw/zinc/25/48/66/154254866.db2.gz	HMPTYBHSIIULEM-ZETCQYMHSA-N	-2	3	331.350	-0.308	10	0		EBAEHL
NC(=O)C[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br	ZINC000055312940	214306310	/nfs/dbraw/zinc/30/63/10/214306310.db2.gz	CLRAKHUIGNWGKV-UHFFFAOYSA-N	-2	3	327.112	-0.496	10	0		EBAEHL
C[C@H](NCP(CN[C@@H](C)C(=O)[O-])C[NH2+][C@@H](C)C(=O)[O-])C(=O)[O-]	ZINC000038458936	213209335	/nfs/dbraw/zinc/20/93/35/213209335.db2.gz	FRGQXBOLXHYEHJ-CIUDSAMLSA-N	-2	3	337.313	-0.471	10	0		EBAEHL
COC(=O)c1ccccc1NC(=O)C([O-])=C1C(=O)[N-]C(=S)NC1=O	ZINC000198723519	378411887	/nfs/dbraw/zinc/41/18/87/378411887.db2.gz	WBFTVZAMKRPUED-UHFFFAOYSA-N	-2	3	349.324	-0.872	10	0		EBAEHL
COC(=O)c1ccccc1NC(=O)C(=O)c1c([O-])[nH]c(=S)[n-]c1=O	ZINC000198723519	378411894	/nfs/dbraw/zinc/41/18/94/378411894.db2.gz	WBFTVZAMKRPUED-UHFFFAOYSA-N	-2	3	349.324	-0.872	10	0		EBAEHL
N[C@H](Cn1ccc(=O)n(Cc2ccsc2C(=O)[O-])c1=O)C(=O)[O-]	ZINC000013686116	418994424	/nfs/dbraw/zinc/99/44/24/418994424.db2.gz	UAXLYVRHOALTNF-MRVPVSSYSA-N	-2	3	339.329	-0.770	10	0		EBAEHL
NC(=O)C[N-]S(=O)(=O)c1cc(C(=O)[O-])sc1Br	ZINC000037465645	213149818	/nfs/dbraw/zinc/14/98/18/213149818.db2.gz	KSGSFVRRSBJBDJ-UHFFFAOYSA-N	-2	3	343.180	-0.028	10	0		EBAEHL
Cc1nc2nc(SCc3cc(=O)[n-]c(=O)[nH]3)[n-]c(=O)c2nc1C	ZINC000148390728	375915501	/nfs/dbraw/zinc/91/55/01/375915501.db2.gz	UDGZHNSDEJSCSF-UHFFFAOYSA-N	-2	3	332.345	-0.001	10	0		EBAEHL
CS(=O)(=O)CC[N-]S(=O)(=O)c1ccc(CC(=O)[O-])s1	ZINC000037739552	213164615	/nfs/dbraw/zinc/16/46/15/213164615.db2.gz	YDCWDOQFZFZFEH-UHFFFAOYSA-N	-2	3	327.405	-0.302	10	0		EBAEHL
CO[C@H](CNC(=O)[C@H](C)[N-]S(=O)(=O)c1c(C)noc1C)C(=O)[O-]	ZINC000263136634	154254346	/nfs/dbraw/zinc/25/43/46/154254346.db2.gz	UPNINMSNDVARDR-IONNQARKSA-N	-2	3	349.365	-0.826	10	0		EBAEHL
O=C([O-])[C@H](Cn1cc(F)c(=O)[n-]c1=O)NC(=O)c1cccc(F)c1	ZINC000067896153	215244123	/nfs/dbraw/zinc/24/41/23/215244123.db2.gz	CSTVJHAVQDAQBW-JTQLQIEISA-N	-2	3	339.254	-0.302	10	0		EBAEHL
O=C([O-])CCOCCOCCOCCOCCP(=O)([O-])[O-]	ZINC000575440665	382124254	/nfs/dbraw/zinc/12/42/54/382124254.db2.gz	HQKHMGCGBQVUTI-UHFFFAOYSA-N	-3	3	330.270	-0.295	10	0		EBAEHL
CS(=O)(=O)[C@H]1C[C@H]([N-]S(=O)(=O)c2scnc2C(=O)[O-])C1	ZINC000714247956	977666556	/nfs/dbraw/zinc/66/65/56/977666556.db2.gz	INXHDLMBZOLDMX-IZLXSQMJSA-N	-2	3	340.404	-0.305	10	0		EBAEHL
N[C@H](Cn1ccc(=O)n(Cc2ccccc2C(=O)[O-])c1=O)C(=O)[O-]	ZINC000003996042	303481225	/nfs/dbraw/zinc/48/12/25/303481225.db2.gz	UUIYULWYHDSXHL-LLVKDONJSA-N	-2	3	333.300	-0.832	10	0	in-vitro	EBAEHL
NS(=O)(=O)c1ccc(Cl)c([N-]S(=O)(=O)CC(=O)[O-])c1	ZINC000037048738	213130923	/nfs/dbraw/zinc/13/09/23/213130923.db2.gz	XVPNCACXPIHOPT-UHFFFAOYSA-N	-2	3	328.755	-0.186	10	0		EBAEHL
O=C([O-])[C@H](Cn1cc(F)c(=O)[n-]c1=O)NC(=O)C1CCCCC1	ZINC000067896149	257845234	/nfs/dbraw/zinc/84/52/34/257845234.db2.gz	MREJHSFZJPFEQR-JTQLQIEISA-N	-2	3	327.312	-0.175	10	0		EBAEHL
CS(=O)(=O)NCCC[N-]S(=O)(=O)c1cc(C(=O)[O-])co1	ZINC000694152258	976671458	/nfs/dbraw/zinc/67/14/58/976671458.db2.gz	VLKWTQRUACHFPF-UHFFFAOYSA-N	-2	3	326.352	-0.805	10	0		EBAEHL
O=C([N-]CCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])C(F)(F)F	ZINC000022067272	212275121	/nfs/dbraw/zinc/27/51/21/212275121.db2.gz	GDRCTQDHXBOUOA-UHFFFAOYSA-N	-5	3	345.103	-0.553	10	0	in-vitro	EBAEHL
NC(=O)CC[C@H](N/C=C/C1=CC(C(=O)[O-])=N[C@H](C(=O)[O-])C1)C(=O)[O-]	ZINC000005157186	381447277	/nfs/dbraw/zinc/44/72/77/381447277.db2.gz	AVPNZDGHYJHSHV-PVXSWLFQSA-N	-3	3	339.304	-0.883	10	0		EBAEHL
N[C@@H](Cn1ccc(=O)n(Cc2ccsc2C(=O)[O-])c1=O)C(=O)[O-]	ZINC000013686112	418994318	/nfs/dbraw/zinc/99/43/18/418994318.db2.gz	UAXLYVRHOALTNF-QMMMGPOBSA-N	-2	3	339.329	-0.770	10	0		EBAEHL