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(=N\c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c21)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O	ZINC000004701084	552471987	/nfs/dbraw/zinc/47/19/87/552471987.db2.gz	WAGYXEYTIQRSLP-RWPZCVJISA-N	-3	0	580.596	4.189	40	30		KIEBRL
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(/N=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])cc2)n1	ZINC000005345210	552497883	/nfs/dbraw/zinc/49/78/83/552497883.db2.gz	JLACVTUEBDYSKG-UFFVCSGVSA-N	-2	0	506.338	4.021	40	30		KIEBRL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1	ZINC000012533689	553387344	/nfs/dbraw/zinc/38/73/44/553387344.db2.gz	OFBBDTGOCHHVOT-WYMPLXKRSA-N	-2	0	506.443	4.141	40	30		KIEBRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(=NO)c1ccc(C(=NO)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000016607352	553569036	/nfs/dbraw/zinc/56/90/36/553569036.db2.gz	ALVGOIQKBSNJRD-KDPJCVGLSA-N	-2	0	508.538	4.121	40	30		KIEBRL
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)[O-]	ZINC000032115620	553864663	/nfs/dbraw/zinc/86/46/63/553864663.db2.gz	CPXWPIUCRDZPSC-UHFFFAOYSA-N	-2	0	525.598	4.319	40	30		KIEBRL
C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCC(=O)[O-]	ZINC000059135559	554381498	/nfs/dbraw/zinc/38/14/98/554381498.db2.gz	QANWMNOPNLSATP-CXUHLZMHSA-N	-2	0	503.280	4.287	40	30		KIEBRL
C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000059198460	554385018	/nfs/dbraw/zinc/38/50/18/554385018.db2.gz	KQHAXPXVYQGPJJ-RQZCQDPDSA-N	-2	0	515.316	4.156	40	30		KIEBRL
COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(CCC(=O)[O-])c1cccs1	ZINC000059408695	554393290	/nfs/dbraw/zinc/39/32/90/554393290.db2.gz	SNJJHMHWYQKPOH-JWGURIENSA-N	-2	0	504.546	4.147	40	30		KIEBRL
C[C@H](O[C@H]1OCCN(Cc2nn(P(=O)([O-])[O-])c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000060392786	554505552	/nfs/dbraw/zinc/50/55/52/554505552.db2.gz	BARDROPHSZEBKC-OCCQLPPTSA-N	-2	0	614.411	4.366	40	30	in-vitro	KIEBRL
C[C@H](O[C@@H]1OCCN(Cc2nn(P(=O)([O-])[O-])c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000060392787	554505573	/nfs/dbraw/zinc/50/55/73/554505573.db2.gz	BARDROPHSZEBKC-OUWQEXSBSA-N	-2	0	614.411	4.366	40	30	in-vitro	KIEBRL
C=CCOc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1OC	ZINC000064654241	554513763	/nfs/dbraw/zinc/51/37/63/554513763.db2.gz	PKMMWLYTDUYCLW-MFKUBSTISA-N	-2	0	526.527	4.113	40	30		KIEBRL
COc1ccc(Br)cc1CN=Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1[N+](=O)[O-]	ZINC000066148541	554529364	/nfs/dbraw/zinc/52/93/64/554529364.db2.gz	MHOUGAWLXXEEIN-FSJBWODESA-N	-2	0	549.359	4.311	40	30		KIEBRL
CCOc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1O	ZINC000072104516	553640350	/nfs/dbraw/zinc/64/03/50/553640350.db2.gz	LAPZBEFOWGRXEN-WYMPLXKRSA-N	-2	0	534.934	4.298	40	30		KIEBRL
C[C@H](O[C@@H]1OCCN(Cc2nn(P(=O)([O-])[O-])c(=O)[nH]2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000097974739	553968499	/nfs/dbraw/zinc/96/84/99/553968499.db2.gz	BARDROPHSZEBKC-KNMUDHKVSA-N	-2	0	614.411	4.366	40	30	in-vitro	KIEBRL
O=C([N-]CCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000100494992	554403856	/nfs/dbraw/zinc/40/38/56/554403856.db2.gz	YAYMFBGKDUTRQV-UHFFFAOYSA-N	-2	0	544.230	4.341	40	30		KIEBRL
C/C(=N\c1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O	ZINC000100643621	554436533	/nfs/dbraw/zinc/43/65/33/554436533.db2.gz	DCPHFFNCDSXNQD-LQKURTRISA-N	-3	0	564.597	4.484	40	30		KIEBRL
Cc1c(/N=C2\S/C(=C\c3cc([N+](=O)[O-])ccc3[O-])C(=O)N2/N=C/c2cc([N+](=O)[O-])ccc2[O-])c(=O)n(-c2ccccc2)n1C	ZINC000100848506	554491730	/nfs/dbraw/zinc/49/17/30/554491730.db2.gz	BCUIMPHKCJDBPK-WWBJJUIZSA-N	-2	0	615.584	4.350	40	30		KIEBRL
O=C([O-])c1cccc(Cn2c(=O)sc(/C=N/N=C/c3sc(=O)n(Cc4cccc(C(=O)[O-])c4)c3Cl)c2Cl)c1	ZINC000100907919	554516170	/nfs/dbraw/zinc/51/61/70/554516170.db2.gz	HACKHWDMLKFVOC-YEBYOEETSA-N	-2	0	591.454	4.386	40	30		KIEBRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(=NO)c1ccc(C(=NO)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000100933126	554527827	/nfs/dbraw/zinc/52/78/27/554527827.db2.gz	ALVGOIQKBSNJRD-AVDJKUKHSA-N	-2	0	508.538	4.121	40	30		KIEBRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(=NO)c1ccc(C(=NO)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000100933129	554527945	/nfs/dbraw/zinc/52/79/45/554527945.db2.gz	ALVGOIQKBSNJRD-ZRDOBQMZSA-N	-2	0	508.538	4.121	40	30		KIEBRL
Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2	ZINC000101736965	554833862	/nfs/dbraw/zinc/83/38/62/554833862.db2.gz	KAQGFASVWDMITR-UDWIEESQSA-N	-2	0	530.631	4.436	40	30		KIEBRL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccccc1Br	ZINC000102980628	555187641	/nfs/dbraw/zinc/18/76/41/555187641.db2.gz	SGTCJWYXEJLOCG-WSDLNYQXSA-N	-2	0	519.333	4.302	40	30		KIEBRL
COc1ccc(Br)cc1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-]	ZINC000102980652	555187576	/nfs/dbraw/zinc/18/75/76/555187576.db2.gz	IJZBBYPTPTZGAB-FSJBWODESA-N	-2	0	549.359	4.311	40	30		KIEBRL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccccc1I	ZINC000102980664	555187690	/nfs/dbraw/zinc/18/76/90/555187690.db2.gz	DHEYNKQDLWYEOV-WSDLNYQXSA-N	-2	0	566.333	4.144	40	30		KIEBRL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(Br)cc1	ZINC000102980699	555187617	/nfs/dbraw/zinc/18/76/17/555187617.db2.gz	LXRIOZWTLPUWQW-WSDLNYQXSA-N	-2	0	519.333	4.302	40	30		KIEBRL
CCCOc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1OC	ZINC000102982278	555188424	/nfs/dbraw/zinc/18/84/24/555188424.db2.gz	UAYOOACKUMMZNO-MFKUBSTISA-N	-2	0	528.543	4.337	40	30		KIEBRL
CC(N=Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1[N+](=O)[O-])c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000102982403	555188692	/nfs/dbraw/zinc/18/86/92/555188692.db2.gz	YTAQLFAPMKCFLF-FSJBWODESA-N	-2	0	533.906	4.492	40	30		KIEBRL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccc(Br)cc2)c([N+](=O)[O-])c1	ZINC000102982426	555188679	/nfs/dbraw/zinc/18/86/79/555188679.db2.gz	PVBBANUBXSYTDO-WSDLNYQXSA-N	-2	0	519.333	4.302	40	30		KIEBRL
Cc1nn(-c2ccccc2)c(C)c1CN=Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1[N+](=O)[O-]	ZINC000102982453	555188778	/nfs/dbraw/zinc/18/87/78/555188778.db2.gz	QZWDRHVWGSRZHI-CVKSISIWSA-N	-2	0	534.554	4.342	40	30		KIEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000103794739	555481843	/nfs/dbraw/zinc/48/18/43/555481843.db2.gz	XIYLEXKEQMLXDJ-OVCLIPMQSA-N	-2	0	521.378	4.025	40	30		KIEBRL
CC(=C\[C@H](C)[C@@H](O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C)O1)C(C)C)/C=C\C=C/C=C\C=CC=CC(=O)C1=C([O-])[C@H](CCC(=O)[O-])N(C)C1=O	ZINC000104270282	571378247	/nfs/dbraw/zinc/37/82/47/571378247.db2.gz	HAZLQDHRVYLCDC-UVLFMMBASA-N	-2	0	613.748	4.334	40	30		KIEBRL
CC(/C=C\C=C/C=C\C=CC=CC(=O)C1=C([O-])[C@H](CCC(=O)[O-])N(C)C1=O)=C/[C@H](C)[C@@H](O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C)O1)C(C)C	ZINC000104270288	571378234	/nfs/dbraw/zinc/37/82/34/571378234.db2.gz	HAZLQDHRVYLCDC-SSWWRHHKSA-N	-2	0	613.748	4.334	40	30		KIEBRL
CC(/C=C/C=C\C=C/C=CC=CC(=O)C1=C([O-])[C@H](CCC(=O)[O-])N(C)C1=O)=C\[C@H](C)[C@@H](O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C)O1)C(C)C	ZINC000104270293	571378218	/nfs/dbraw/zinc/37/82/18/571378218.db2.gz	HAZLQDHRVYLCDC-LWUUTARLSA-N	-2	0	613.748	4.334	40	30		KIEBRL
CC(/C=C/C=C\C=C/C=CC=CC(=O)C1=C([O-])[C@H](CCC(=O)[O-])N(C)C1=O)=C/[C@H](C)[C@@H](O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C)O1)C(C)C	ZINC000104270300	571378205	/nfs/dbraw/zinc/37/82/05/571378205.db2.gz	HAZLQDHRVYLCDC-MTPSSIJRSA-N	-2	0	613.748	4.334	40	30		KIEBRL
CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)NC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000104841271	571386875	/nfs/dbraw/zinc/38/68/75/571386875.db2.gz	KWUNKMXCVKSAEL-JOCHJYFZSA-N	-2	0	568.627	4.384	40	30		KIEBRL
C[C@H](O[C@H]1OCCN(Cc2nc(=O)n(P(=O)([O-])[O-])[nH]2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000306122905	572144431	/nfs/dbraw/zinc/14/44/31/572144431.db2.gz	BARDROPHSZEBKC-NXXCRTJYSA-N	-2	0	614.411	4.366	40	30	in-vitro	KIEBRL
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)[O-])N=C([O-])[C@@H](Cc1ccccc1)N=C([O-])[C@H](C)N=C([O-])[C@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=[NH2+])[O-]	ZINC000328577273	572145400	/nfs/dbraw/zinc/14/54/00/572145400.db2.gz	CJAORFIPPWIGPG-JTDGKUJUSA-N	-3	0	768.869	4.429	40	30	in-vitro	KIEBRL
CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(Br)c1OCC(=O)[O-]	ZINC000408792686	1064292144	/nfs/dbraw/zinc/29/21/44/1064292144.db2.gz	BLASCHXEYFJVTB-OMUIKQHUSA-N	-2	0	535.372	4.243	40	30		KIEBRL
CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(I)c1OCC(=O)[O-]	ZINC000408795047	1064292522	/nfs/dbraw/zinc/29/25/22/1064292522.db2.gz	JWQSQYSPZRKHAZ-OMUIKQHUSA-N	-2	0	582.372	4.085	40	30		KIEBRL
CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(Br)cc1OCC(=O)[O-]	ZINC000408796890	1064291736	/nfs/dbraw/zinc/29/17/36/1064291736.db2.gz	ZKRWCCFZLWCFRU-UVKGJPJRSA-N	-2	0	535.372	4.243	40	30		KIEBRL