smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)cc1	ZINC000032961681	556575494	/nfs/dbraw/zinc/57/54/94/556575494.db2.gz	UQVGBHCMPXJOSK-UHFFFAOYSA-N	-2	3	442.541	2.784	50	30		IFEAHL
Cc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCN(CCC#N)CC2)cc1C(=O)[O-]	ZINC000033007041	556655808	/nfs/dbraw/zinc/65/58/08/556655808.db2.gz	CZZGBBHLMCBJLQ-UHFFFAOYSA-N	-2	3	428.514	2.530	50	30		IFEAHL
O=C1OCC([O-])=C1[C@H](c1c([O-])coc1[O-])c1ccccc1N1CCN(c2ccccc2)CC1	ZINC000101370497	557278842	/nfs/dbraw/zinc/27/88/42/557278842.db2.gz	AKXPIVPSZFSKDJ-OAQYLSRUSA-N	-3	3	448.475	2.835	50	30		IFEAHL
O=C1OCC([O-])=C1[C@H](c1c(O)coc1[O-])c1ccccc1N1CCN(c2ccccc2)CC1	ZINC000101370497	557278845	/nfs/dbraw/zinc/27/88/45/557278845.db2.gz	AKXPIVPSZFSKDJ-OAQYLSRUSA-N	-2	3	448.475	2.835	50	30		IFEAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)cc1	ZINC000032961666	556575109	/nfs/dbraw/zinc/57/51/09/556575109.db2.gz	ZLFQYQDLTOQMPW-UHFFFAOYSA-N	-2	3	428.514	2.530	50	30		IFEAHL
CNC(=O)N([O-])[C@@H]1N(/N=C/c2cc(Br)ccc2[O-])C(=S)SC1(C)C	ZINC000008951469	562966264	/nfs/dbraw/zinc/96/62/64/562966264.db2.gz	VZMLHRHMLYUXOR-MIUNIBSDSA-N	-2	3	433.353	2.958	50	30		IFEAHL
CCc1cc(C#N)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)CC)cc2OC)s1	ZINC000328594139	569317642	/nfs/dbraw/zinc/31/76/42/569317642.db2.gz	UREQXHSPLJABSB-UHFFFAOYSA-N	-2	3	429.545	2.753	50	30		IFEAHL
Cc1cccc(S(=O)(=O)[N-]c2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)c1	ZINC000032961691	524806516	/nfs/dbraw/zinc/80/65/16/524806516.db2.gz	CDPDKUXPVIGAGA-UHFFFAOYSA-N	-2	3	428.514	2.530	50	30		IFEAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)cc1C	ZINC000032961676	556575466	/nfs/dbraw/zinc/57/54/66/556575466.db2.gz	KSCLQVSVLDUJPI-UHFFFAOYSA-N	-2	3	442.541	2.838	50	30		IFEAHL
Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)c1	ZINC000032961667	556575171	/nfs/dbraw/zinc/57/51/71/556575171.db2.gz	DHIWFIYXUQNXGL-UHFFFAOYSA-N	-2	3	442.541	2.838	50	30		IFEAHL
CCc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCN(CCC#N)CC2)cc1C(=O)[O-]	ZINC000033007081	556655896	/nfs/dbraw/zinc/65/58/96/556655896.db2.gz	IQLKAOODZBSPNG-UHFFFAOYSA-N	-2	3	442.541	2.784	50	30		IFEAHL
CCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CCC#N)CC3)cc2C(=O)[O-])cc1	ZINC000033007023	556655913	/nfs/dbraw/zinc/65/59/13/556655913.db2.gz	DLMZDJLSPHBMSQ-UHFFFAOYSA-N	-2	3	442.541	2.784	50	30		IFEAHL
CNC(=O)N([O-])[C@H]1N(/N=C/c2cc(Br)ccc2[O-])C(=S)SC1(C)C	ZINC000008951470	562966226	/nfs/dbraw/zinc/96/62/26/562966226.db2.gz	VZMLHRHMLYUXOR-RGOWCBCBSA-N	-2	3	433.353	2.958	50	30		IFEAHL
COc1ccc(C=CC(=O)c2c(=O)[n-]c(=O)n(-c3ccc(Cl)cc3)c2[O-])c(OC)c1	ZINC000009429547	569533722	/nfs/dbraw/zinc/53/37/22/569533722.db2.gz	ZOEANZGCEJBKMC-ONNFQVAWSA-N	-2	3	428.828	2.798	50	30		IFEAHL
Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N(C)CCC#N)c(=O)c3c2)c1	ZINC000009680163	569560027	/nfs/dbraw/zinc/56/00/27/569560027.db2.gz	AQJFIBCQPDAEAP-UHFFFAOYSA-N	-2	3	438.509	2.931	50	30		IFEAHL
Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N(C)CCC#N)c([O-])c3c2)c1	ZINC000009680163	569560028	/nfs/dbraw/zinc/56/00/28/569560028.db2.gz	AQJFIBCQPDAEAP-UHFFFAOYSA-N	-2	3	438.509	2.931	50	30		IFEAHL
CCc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N(C)CCC#N)c(=O)c3c2)cc1	ZINC000009680099	569560035	/nfs/dbraw/zinc/56/00/35/569560035.db2.gz	GUFMJCXHNBZJGH-UHFFFAOYSA-N	-2	3	438.509	2.877	50	30		IFEAHL
CCc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N(C)CCC#N)c([O-])c3c2)cc1	ZINC000009680099	569560036	/nfs/dbraw/zinc/56/00/36/569560036.db2.gz	GUFMJCXHNBZJGH-UHFFFAOYSA-N	-2	3	438.509	2.877	50	30		IFEAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)c(C)c1	ZINC000032961675	556575145	/nfs/dbraw/zinc/57/51/45/556575145.db2.gz	CYLOFIAJYKQOED-UHFFFAOYSA-N	-2	3	442.541	2.838	50	30		IFEAHL
Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(N3CCN(CCC#N)CC3)cc2C(=O)[O-])c1	ZINC000033006975	556655905	/nfs/dbraw/zinc/65/59/05/556655905.db2.gz	BXZGLTVFSBWCFM-UHFFFAOYSA-N	-2	3	442.541	2.838	50	30		IFEAHL
COc1cc(CN=Nc2n[n-]c(SCC(=O)c3ccccc3)n2)c([N+](=O)[O-])cc1[O-]	ZINC000020228007	557000947	/nfs/dbraw/zinc/00/09/47/557000947.db2.gz	MMZHNCCKSCVBRF-DJKKODMXSA-N	-2	3	428.430	2.848	50	30		IFEAHL
CCOC(=O)c1c2c(sc1[N-]C(=O)N=S(=O)([O-])c1ccc(C)cc1)CN(C)CC2	ZINC000019834801	556927684	/nfs/dbraw/zinc/92/76/84/556927684.db2.gz	WMXPDBLPIOAGFY-UHFFFAOYSA-N	-2	3	437.543	2.936	50	30		IFEAHL
Cc1cc(C)cc(S(=O)(=O)[N-]c2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)c1	ZINC000032961695	556575413	/nfs/dbraw/zinc/57/54/13/556575413.db2.gz	JLWYVVLSTYVXEZ-UHFFFAOYSA-N	-2	3	442.541	2.838	50	30		IFEAHL
Cc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCN(CCC#N)CC2)c(C(=O)[O-])c1	ZINC000032961683	556575511	/nfs/dbraw/zinc/57/55/11/556575511.db2.gz	OIHJDWWMFITMFF-UHFFFAOYSA-N	-2	3	428.514	2.530	50	30		IFEAHL
CCOc1ccc(-n2c([O-])c(C(=O)C=Cc3cc(OC)ccc3OC)c(=O)[n-]c2=O)cc1	ZINC000013540780	556513534	/nfs/dbraw/zinc/51/35/34/556513534.db2.gz	AAOSMDQXWOKVBX-VZUCSPMQSA-N	-2	3	438.436	2.543	50	30		IFEAHL
[O-]/N=C/c1ccc2c(c1)OCCOCCOc1cc(/C=N\[O-])ccc1OCCOCCO2	ZINC000016133851	556584874	/nfs/dbraw/zinc/58/48/74/556584874.db2.gz	PEVDUNMOGWJHTL-REPVBDINSA-N	-2	3	446.456	2.565	50	30		IFEAHL
N#CCCN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c(C(=O)[O-])c2)CC1	ZINC000033006928	526460789	/nfs/dbraw/zinc/46/07/89/526460789.db2.gz	ULDMZYKHYRGQMH-UHFFFAOYSA-N	-2	3	448.932	2.875	50	30		IFEAHL
C=CCn1c(=O)c2ccc(C(=O)[N-]n3cnc4sc(CC)cc4c3=O)cc2[n-]c1=S	ZINC000017244752	557044087	/nfs/dbraw/zinc/04/40/87/557044087.db2.gz	CCRPGATWLLYMTM-UHFFFAOYSA-N	-2	3	439.522	2.963	50	30		IFEAHL
Cc1cccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCc4[n-]c(=O)c(C#N)cc4C3)cc2)c1	ZINC000225681710	569406988	/nfs/dbraw/zinc/40/69/88/569406988.db2.gz	MXMPHCANEQNZKF-UHFFFAOYSA-N	-2	3	448.504	2.554	50	30		IFEAHL
O=C1OCC([O-])=C1[C@@H](c1c([O-])coc1[O-])c1ccccc1N1CCN(c2ccccc2)CC1	ZINC000101370496	557278788	/nfs/dbraw/zinc/27/87/88/557278788.db2.gz	AKXPIVPSZFSKDJ-NRFANRHFSA-N	-3	3	448.475	2.835	50	30		IFEAHL
O=C1OCC([O-])=C1[C@@H](c1c(O)coc1[O-])c1ccccc1N1CCN(c2ccccc2)CC1	ZINC000101370496	557278790	/nfs/dbraw/zinc/27/87/90/557278790.db2.gz	AKXPIVPSZFSKDJ-NRFANRHFSA-N	-2	3	448.475	2.835	50	30		IFEAHL
CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[n-]c3=O)cc2Cl)n[n-]c1=O	ZINC000034842512	563088299	/nfs/dbraw/zinc/08/82/99/563088299.db2.gz	FDBYIYFVSAHJLY-UHFFFAOYSA-N	-2	3	435.227	2.923	50	30	in-man	IFEAHL
Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc(N2CCN(CCC#N)CC2)c(C(=O)[O-])c1	ZINC000032961686	524874691	/nfs/dbraw/zinc/87/46/91/524874691.db2.gz	KARJPEKLJYVZKG-UHFFFAOYSA-N	-2	3	446.504	2.669	50	30		IFEAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CCC#N)CC3)cc2C(=O)[O-])cc1	ZINC000033006955	556655670	/nfs/dbraw/zinc/65/56/70/556655670.db2.gz	IOMGHFOOFFOFND-UHFFFAOYSA-N	-2	3	428.514	2.530	50	30		IFEAHL
COc1ccc(C=CC(=O)c2c(=O)[n-]c(=O)n(-c3ccc(Cl)cc3)c2[O-])cc1OC	ZINC000009429968	569533857	/nfs/dbraw/zinc/53/38/57/569533857.db2.gz	LPGGLEZZOQJZGG-YCRREMRBSA-N	-2	3	428.828	2.798	50	30		IFEAHL