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](C[N-]S(=O)(=O)c1ccc(Br)cc1Cl)CC(=O)[O-]	ZINC000147317328	544445401	/nfs/dbraw/zinc/44/54/01/544445401.db2.gz	XWFKQDVQSZXJSS-ZETCQYMHSA-N	-2	3	370.652	2.492	10	0		FEAEHL
C[C@H](C[N-]S(=O)(=O)c1ccc(CC(=O)[O-])s1)N(C)c1ccccc1	ZINC000237603226	328521846	/nfs/dbraw/zinc/52/18/46/328521846.db2.gz	GJNLAUKILZJJCP-GFCCVEGCSA-N	-2	3	368.480	2.178	10	0		FEAEHL
Cc1c([O-])c(C=O)c2c(c1[O-])C(=O)[C@@H](Cc1ccc3c(c1)OCO3)CO2	ZINC000014757603	291053684	/nfs/dbraw/zinc/05/36/84/291053684.db2.gz	AQUXTCZWTTUERG-NSHDSACASA-N	-2	3	356.330	2.381	10	0	biogenic,in-vitro	FEAEHL
O=c1cc(-c2ccc([O-])cc2)oc2cc(OS(=O)(=O)[O-])cc([O-])c12	ZINC000014807611	539605953	/nfs/dbraw/zinc/60/59/53/539605953.db2.gz	UQUHXFINOFUDCC-UHFFFAOYSA-N	-3	3	350.304	2.053	10	0	endogenous,in-man	FEAEHL
CCOc1ccc(CC[N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1	ZINC000008029936	539475281	/nfs/dbraw/zinc/47/52/81/539475281.db2.gz	SYYPDOIPSAXLTM-UHFFFAOYSA-N	-2	3	367.398	2.444	10	0		FEAEHL
C[C@H](C[N-]S(=O)(=O)c1ccc(Cl)c(Br)c1)CC(=O)[O-]	ZINC000235483624	548765474	/nfs/dbraw/zinc/76/54/74/548765474.db2.gz	PPZQVWCPPIKCIC-ZETCQYMHSA-N	-2	3	370.652	2.492	10	0		FEAEHL
CCc1ccc(OCC[N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1	ZINC000008029578	539475567	/nfs/dbraw/zinc/47/55/67/539475567.db2.gz	JLSRESJBLYTJGK-UHFFFAOYSA-N	-2	3	367.398	2.444	10	0		FEAEHL
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)c1ccc(Br)s1)C(=O)[O-]	ZINC000037373361	670138532	/nfs/dbraw/zinc/13/85/32/670138532.db2.gz	JDPMTIHUDFIZDV-HZGVNTEJSA-N	-2	3	356.263	2.288	10	0		FEAEHL
O=P([O-])([O-])C(Nc1ccc(Cc2ccccc2)cc1)P(=O)([O-])[O-]	ZINC000013673771	539589155	/nfs/dbraw/zinc/58/91/55/539589155.db2.gz	UUWAWXLKQDUPIO-UHFFFAOYSA-N	-4	3	357.239	2.328	10	0		FEAEHL
Cc1nc(C=Cc2nccn2CC(F)(F)F)[n-]c(=O)c1CCC(=O)[O-]	ZINC000195503628	328480410	/nfs/dbraw/zinc/48/04/10/328480410.db2.gz	VPYJOBCLEFTXMU-ONEGZZNKSA-N	-2	3	356.304	2.025	10	0		FEAEHL
O=C([O-])Cc1ccc(S(=O)(=O)[N-]CC2(c3ccccc3)CC2)s1	ZINC000238119360	328541756	/nfs/dbraw/zinc/54/17/56/328541756.db2.gz	OSKSOTQUVPPWBL-UHFFFAOYSA-N	-2	3	351.449	2.385	10	0		FEAEHL
CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(N(C)C)c(C(=O)[O-])c2)cc1	ZINC000032962263	204950526	/nfs/dbraw/zinc/95/05/26/204950526.db2.gz	UQTIYESRMYCVFK-UHFFFAOYSA-N	-2	3	362.407	2.454	10	0		FEAEHL
Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)S(=O)(=O)[N-]C=N3)c(C)c1	ZINC000015682364	539621870	/nfs/dbraw/zinc/62/18/70/539621870.db2.gz	ZEXIZXPLRZLBQV-UHFFFAOYSA-N	-2	3	365.436	2.056	10	0		FEAEHL
CC[C@@H](C)[C@H]([N-]S(=O)(=O)c1ccc(Br)s1)C(=O)[O-]	ZINC000037373357	670138389	/nfs/dbraw/zinc/13/83/89/670138389.db2.gz	JDPMTIHUDFIZDV-MUWHJKNJSA-N	-2	3	356.263	2.288	10	0		FEAEHL
C[C@@H](C[N-]S(=O)(=O)c1ccc(CC(=O)[O-])s1)N(C)c1ccccc1	ZINC000237438482	328515893	/nfs/dbraw/zinc/51/58/93/328515893.db2.gz	GJNLAUKILZJJCP-LBPRGKRZSA-N	-2	3	368.480	2.178	10	0		FEAEHL
O=P([O-])([O-])C(O)(Cc1cccc(Oc2ccccc2)c1)P(=O)([O-])[O-]	ZINC000013673821	220083453	/nfs/dbraw/zinc/08/34/53/220083453.db2.gz	XDTLXGCBLPCGID-UHFFFAOYSA-N	-4	3	374.222	2.023	10	0		FEAEHL
CN1c2ccc(S(=O)(=O)[N-]c3ccc(C(=O)[O-])cc3)cc2C(C)(C)C1=O	ZINC000032917599	208055864	/nfs/dbraw/zinc/05/58/64/208055864.db2.gz	FYJQLTSNCTVZLX-UHFFFAOYSA-N	-2	3	374.418	2.440	10	0		FEAEHL
O=C([O-])[C@@H]1CCC[C@@H]([N-]S(=O)(=O)c2ccc(Br)s2)C1	ZINC000070555981	541734926	/nfs/dbraw/zinc/73/49/26/541734926.db2.gz	SJVWMWVKROTQNC-HTQZYQBOSA-N	-2	3	368.274	2.432	10	0		FEAEHL
Cc1ccc(OCC[N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1C	ZINC000008029599	539475741	/nfs/dbraw/zinc/47/57/41/539475741.db2.gz	VYVROYQYOSRGQE-UHFFFAOYSA-N	-2	3	367.398	2.498	10	0		FEAEHL
C[C@@H](C[N-]S(=O)(=O)c1ccc(Br)cc1Cl)CC(=O)[O-]	ZINC000147317548	326665676	/nfs/dbraw/zinc/66/56/76/326665676.db2.gz	XWFKQDVQSZXJSS-SSDOTTSWSA-N	-2	3	370.652	2.492	10	0		FEAEHL
Cc1cccc(C)c1OCC[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F	ZINC000008029588	539475854	/nfs/dbraw/zinc/47/58/54/539475854.db2.gz	HODVYDHAJOAABV-UHFFFAOYSA-N	-2	3	367.398	2.498	10	0		FEAEHL
Cc1nc(C=Cc2nccn2-c2ccccc2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000195503232	328480345	/nfs/dbraw/zinc/48/03/45/328480345.db2.gz	MPAVSSKMVKKRNE-CMDGGOBGSA-N	-2	3	350.378	2.452	10	0		FEAEHL
Cc1ccc(C)c(OCC[N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)c1	ZINC000008029593	539475453	/nfs/dbraw/zinc/47/54/53/539475453.db2.gz	XDSJQXMMAXCYEP-UHFFFAOYSA-N	-2	3	367.398	2.498	10	0		FEAEHL
COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc(OC)c1O	ZINC000096193455	222070788	/nfs/dbraw/zinc/07/07/88/222070788.db2.gz	SGGYXRISQJJYNS-UHFFFAOYSA-N	-2	3	360.370	2.064	10	0		FEAEHL
O=P([O-])([O-])C(CNc1cccc(-c2ccccc2)c1)P(=O)([O-])[O-]	ZINC000013673775	220083519	/nfs/dbraw/zinc/08/35/19/220083519.db2.gz	ZZAHNSHQUCHSBD-UHFFFAOYSA-N	-4	3	357.239	2.447	10	0		FEAEHL
O=C([O-])Cc1ccc(S(=O)(=O)[N-][C@H]2CCc3cc(F)ccc32)s1	ZINC000238121444	328541657	/nfs/dbraw/zinc/54/16/57/328541657.db2.gz	ZICXDOYNWBCWQF-ZDUSSCGKSA-N	-2	3	355.412	2.480	10	0		FEAEHL
Cc1cc(C=Cc2nc(C)c(CCC(=O)[O-])c(=O)[n-]2)ccc1-n1cncn1	ZINC000195503367	548650180	/nfs/dbraw/zinc/65/01/80/548650180.db2.gz	DEXGVINXEBALFT-QPJJXVBHSA-N	-2	3	365.393	2.155	10	0		FEAEHL
Cc1cc(S(=O)(=O)[N-]C[C@@H](C)CC(=O)[O-])sc1Br	ZINC000147293466	544445277	/nfs/dbraw/zinc/44/52/77/544445277.db2.gz	YMMBZDMINKOXBJ-LURJTMIESA-N	-2	3	356.263	2.208	10	0		FEAEHL
O=C([O-])CN1C(=O)S/C(=C\c2cc(Br)ccc2[O-])C1=O	ZINC000034868372	263397661	/nfs/dbraw/zinc/39/76/61/263397661.db2.gz	HTGKOZGPGWNHJE-WTKPLQERSA-N	-2	3	358.169	2.276	10	0		FEAEHL
Cc1nc(C=Cc2cncc(Br)c2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000195503329	328480370	/nfs/dbraw/zinc/48/03/70/328480370.db2.gz	GYNPLIKYOKWVMC-DUXPYHPUSA-N	-2	3	364.199	2.423	10	0		FEAEHL
Cc1nc(C=Cc2ccn(-c3ccccc3)n2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000193404153	328373311	/nfs/dbraw/zinc/37/33/11/328373311.db2.gz	RXPIPURLZUGTAL-VQHVLOKHSA-N	-2	3	350.378	2.452	10	0		FEAEHL
O=P([O-])([O-])C(CNc1ccc(-c2ccccc2)cc1)P(=O)([O-])[O-]	ZINC000013673814	539589802	/nfs/dbraw/zinc/58/98/02/539589802.db2.gz	IVYDRBXYBXGECK-UHFFFAOYSA-N	-4	3	357.239	2.447	10	0		FEAEHL
CC[C@H](C)[N-]S(=O)(=O)c1cc(Br)cc(C(=O)[O-])c1F	ZINC000036805088	205022131	/nfs/dbraw/zinc/02/21/31/205022131.db2.gz	PCIKJFAQIDFHQB-LURJTMIESA-N	-2	3	354.197	2.363	10	0		FEAEHL
O=P([O-])([O-])C(Nc1cccc(Cc2ccccc2)c1)P(=O)([O-])[O-]	ZINC000013643242	539589703	/nfs/dbraw/zinc/58/97/03/539589703.db2.gz	YHULOHQSMAHDCH-UHFFFAOYSA-N	-4	3	357.239	2.328	10	0		FEAEHL
Cc1cccc(OCC[N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)c1C	ZINC000008029595	539475355	/nfs/dbraw/zinc/47/53/55/539475355.db2.gz	FOMDOFJRMSAPHM-UHFFFAOYSA-N	-2	3	367.398	2.498	10	0		FEAEHL
C[C@@H](C[N-]S(=O)(=O)c1ccc(Cl)c(Br)c1)CC(=O)[O-]	ZINC000235123297	548765845	/nfs/dbraw/zinc/76/58/45/548765845.db2.gz	PPZQVWCPPIKCIC-SSDOTTSWSA-N	-2	3	370.652	2.492	10	0		FEAEHL
CCc1ccc([N-]S(=O)(=O)c2ccc3c(c2)S(=O)(=O)[N-]C=N3)cc1	ZINC000015682367	539621710	/nfs/dbraw/zinc/62/17/10/539621710.db2.gz	FZALYGHVRCISNX-UHFFFAOYSA-N	-2	3	365.436	2.002	10	0		FEAEHL
O=c1cc(-c2nc3c([n-]2)C[C@H](c2ccc(Cl)cc2)CNC3=O)nc[n-]1	ZINC000102457877	209235748	/nfs/dbraw/zinc/23/57/48/209235748.db2.gz	KTUDBDMVIXNVPD-JTQLQIEISA-N	-2	3	355.785	2.295	10	0		FEAEHL
O=C([O-])c1ccc2nc(C=C([O-])c3ccc4c(c3)OCO4)c(=O)[nH]c2c1	ZINC000103473115	543109663	/nfs/dbraw/zinc/10/96/63/543109663.db2.gz	VMGCEDMZBNMPKB-NTUHNPAUSA-N	-2	3	352.302	2.244	10	0		FEAEHL
CCCOc1ccc(Cc2c([O-])nc(N3CCOCC3)[n-]c2=O)cc1C	ZINC000027579394	539811341	/nfs/dbraw/zinc/81/13/41/539811341.db2.gz	WONDAOSUZFPTBO-UHFFFAOYSA-N	-2	3	359.426	2.000	10	0		FEAEHL
Cc1nc(C=Cc2ccc3c(c2)CCC(=O)N3C)[n-]c(=O)c1CCC(=O)[O-]	ZINC000195503225	328480331	/nfs/dbraw/zinc/48/03/31/328480331.db2.gz	BQWLNJYWJRDPBZ-XBXARRHUSA-N	-2	3	367.405	2.175	10	0		FEAEHL
O=C([O-])[C@H]1CCC[C@H]([N-]S(=O)(=O)c2ccc(Br)s2)C1	ZINC000070555980	541734919	/nfs/dbraw/zinc/73/49/19/541734919.db2.gz	SJVWMWVKROTQNC-YUMQZZPRSA-N	-2	3	368.274	2.432	10	0		FEAEHL
CC[C@H](C)[C@@H]([N-]S(=O)(=O)c1ccc(Br)s1)C(=O)[O-]	ZINC000037373363	670138374	/nfs/dbraw/zinc/13/83/74/670138374.db2.gz	JDPMTIHUDFIZDV-IMTBSYHQSA-N	-2	3	356.263	2.288	10	0		FEAEHL
O=C([O-])[C@H]1CCC[C@@H]([N-]S(=O)(=O)c2ccc(Br)s2)C1	ZINC000070555979	541734676	/nfs/dbraw/zinc/73/46/76/541734676.db2.gz	SJVWMWVKROTQNC-JGVFFNPUSA-N	-2	3	368.274	2.432	10	0		FEAEHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(N2CCOCC2)cc1	ZINC000096193539	132222051	/nfs/dbraw/zinc/22/20/51/132222051.db2.gz	UWUOPNGPTNROOW-UHFFFAOYSA-N	-2	3	369.425	2.178	10	0		FEAEHL
CC(C)(C)[N-]S(=O)(=O)c1cc(Br)cc(C(=O)[O-])c1F	ZINC000022144497	211340400	/nfs/dbraw/zinc/34/04/00/211340400.db2.gz	KBTVYIBFMNGTFW-UHFFFAOYSA-N	-2	3	354.197	2.363	10	0		FEAEHL
Cc1ccc(C)c([N-]S(=O)(=O)c2ccc3c(c2)S(=O)(=O)[N-]C=N3)c1	ZINC000015682362	211137721	/nfs/dbraw/zinc/13/77/21/211137721.db2.gz	GPNZAUCYQIRZQF-UHFFFAOYSA-N	-2	3	365.436	2.056	10	0		FEAEHL
O=c1cc(-c2nc3c([n-]2)C[C@@H](c2ccc(Cl)cc2)CNC3=O)nc[n-]1	ZINC000102457875	222298851	/nfs/dbraw/zinc/29/88/51/222298851.db2.gz	KTUDBDMVIXNVPD-SNVBAGLBSA-N	-2	3	355.785	2.295	10	0		FEAEHL
C[C@H](C[N-]S(=O)(=O)c1c(Cl)cccc1Br)CC(=O)[O-]	ZINC000283035697	551301001	/nfs/dbraw/zinc/30/10/01/551301001.db2.gz	QTTOHEPMNRJRMP-ZETCQYMHSA-N	-2	3	370.652	2.492	10	0		FEAEHL
CC[C@@H](C)[N-]S(=O)(=O)c1cc(Br)cc(C(=O)[O-])c1F	ZINC000036805087	220831793	/nfs/dbraw/zinc/83/17/93/220831793.db2.gz	PCIKJFAQIDFHQB-ZCFIWIBFSA-N	-2	3	354.197	2.363	10	0		FEAEHL
C[C@H](Cc1ccccc1F)[N-]S(=O)(=O)c1ccc(CC(=O)[O-])s1	ZINC000237570686	328520661	/nfs/dbraw/zinc/52/06/61/328520661.db2.gz	KZZLLEBRIKKMPX-SNVBAGLBSA-N	-2	3	357.428	2.424	10	0		FEAEHL
Cc1nc(C=Cc2ccc3c(c2)sc(=O)n3C)[n-]c(=O)c1CCC(=O)[O-]	ZINC000195503444	328480493	/nfs/dbraw/zinc/48/04/93/328480493.db2.gz	BYQGTEGSYXJWPX-QPJJXVBHSA-N	-2	3	371.418	2.179	10	0		FEAEHL
Cc1nc(C=Cc2cnn(-c3ccccc3)c2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000193403837	328373202	/nfs/dbraw/zinc/37/32/02/328373202.db2.gz	GJQQZFVMBQVMKD-VQHVLOKHSA-N	-2	3	350.378	2.452	10	0		FEAEHL