smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])/C=C/c1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2C[C@@H](CO)C5)CNC3=O	ZINC000028819612	563080472	/nfs/dbraw/zinc/08/04/72/563080472.db2.gz	DBQWWSHXYCOZKK-VFADXPBXSA-N	-1	0	451.482	3.866	1	5		JHBFRM
CCc1nc2c(nc(C)cc2C)n1Cc1cc(I)c([O-])c([N+](=O)[O-])c1	ZINC000026250959	563024427	/nfs/dbraw/zinc/02/44/27/563024427.db2.gz	KMUZFDHGOAAEKG-UHFFFAOYSA-N	-1	0	452.252	3.877	1	5		JHBFRM
O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000013589848	562978190	/nfs/dbraw/zinc/97/81/90/562978190.db2.gz	DPPSSTDTLXLGCI-IBUXMESJSA-N	-1	0	459.458	3.672	1	5		JHBFRM
O=C([O-])c1nc2cc(-n3cnc(COC(=O)Nc4ccc(Cl)cc4)c3)c([N+](=O)[O-])cc2[nH]c1=O	ZINC000013553644	562973415	/nfs/dbraw/zinc/97/34/15/562973415.db2.gz	LTOGDGSKXBJBNI-UHFFFAOYSA-N	-1	0	484.812	3.530	1	5		JHBFRM
O=C([O-])c1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O	ZINC000049109746	563202125	/nfs/dbraw/zinc/20/21/25/563202125.db2.gz	YECXKWMTMATDMY-UHFFFAOYSA-N	-1	0	465.805	3.999	1	5		JHBFRM
O=C([O-])c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3cc4c(cc3c2=O)OCCO4)cc1	ZINC000058574952	563207627	/nfs/dbraw/zinc/20/76/27/563207627.db2.gz	FBLQUJLKHVIVLM-RUDMXATFSA-N	-1	0	471.425	3.934	1	5		JHBFRM
Cn1c(C(=O)Nc2ccccc2C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])cc2cc([N+](=O)[O-])ccc21	ZINC000045284127	563183558	/nfs/dbraw/zinc/18/35/58/563183558.db2.gz	FPEAWULUXRKWRC-OAQYLSRUSA-N	-1	0	486.484	3.765	1	5		JHBFRM
C[C@@H](C(=O)[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1	ZINC000013840025	563001664	/nfs/dbraw/zinc/00/16/64/563001664.db2.gz	KFJJSWFIVMIKOX-AWEZNQCLSA-N	-1	0	479.511	3.606	1	5		JHBFRM
CN1CCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C(C)(C)C)C[C@H]1c1ccccc1	ZINC000040873743	563151758	/nfs/dbraw/zinc/15/17/58/563151758.db2.gz	LUOMPYBVTBJNHU-QFIPXVFZSA-N	-1	0	464.522	3.856	1	5		JHBFRM
COc1cc(OCCCc2c([O-])nc(Nc3ccc4c(c3)CCC4)[nH]c2=O)ccc1[N+](=O)[O-]	ZINC000028570192	563070658	/nfs/dbraw/zinc/07/06/58/563070658.db2.gz	UTZJPPYHOXWXNS-UHFFFAOYSA-N	-1	0	452.467	3.636	1	5		JHBFRM
O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000013589849	562978191	/nfs/dbraw/zinc/97/81/91/562978191.db2.gz	DPPSSTDTLXLGCI-JLVIMGNISA-N	-1	0	459.458	3.672	1	5		JHBFRM
C[C@@H](C(=O)[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1	ZINC000013840023	563001662	/nfs/dbraw/zinc/00/16/62/563001662.db2.gz	XIPXZMKXGPYUPV-AWEZNQCLSA-N	-1	0	479.511	3.606	1	5		JHBFRM
C[C@H](C(=O)[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1	ZINC000026375715	563025984	/nfs/dbraw/zinc/02/59/84/563025984.db2.gz	JDRPMRPADWJASG-CQSZACIVSA-N	-1	0	479.511	3.606	1	5		JHBFRM
C[C@H](C(=O)[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1	ZINC000027553518	563046173	/nfs/dbraw/zinc/04/61/73/563046173.db2.gz	KFJJSWFIVMIKOX-CQSZACIVSA-N	-1	0	479.511	3.606	1	5		JHBFRM
COc1c(N2CCN(C)[C@@H](c3ccccc3)C2)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)[O-])cn(C3CC3)c12	ZINC000029123288	563094172	/nfs/dbraw/zinc/09/41/72/563094172.db2.gz	ZVIOKVGCHJVQNZ-QGZVFWFLSA-N	-1	0	496.495	3.584	1	5		JHBFRM
O=C([O-])[C@H](Cc1ccc(NC(=O)c2ccnc3ccccc32)cc1)NC(=O)c1ccccc1[N+](=O)[O-]	ZINC000013443092	562963777	/nfs/dbraw/zinc/96/37/77/562963777.db2.gz	IDXIPPHRRFMNPW-QFIPXVFZSA-N	-1	0	484.468	3.821	1	5		JHBFRM
C[C@@H](C(=O)[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1	ZINC000013863132	563003236	/nfs/dbraw/zinc/00/32/36/563003236.db2.gz	JDRPMRPADWJASG-AWEZNQCLSA-N	-1	0	479.511	3.606	1	5		JHBFRM
CC(C)c1ccccc1Sc1ccc(C=CC(=O)N2CCO[C@H](c3nnn[n-]3)C2)cc1[N+](=O)[O-]	ZINC000013863837	563003628	/nfs/dbraw/zinc/00/36/28/563003628.db2.gz	WVCQICGGXLHQQZ-RQMBKDMJSA-N	-1	0	480.550	3.996	1	5		JHBFRM
C[C@H](C(=O)[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1	ZINC000026375846	563026109	/nfs/dbraw/zinc/02/61/09/563026109.db2.gz	XCJWEWPKGHAOBZ-CQSZACIVSA-N	-1	0	479.511	3.606	1	5		JHBFRM
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1CCCC(=O)[O-]	ZINC000013125834	562961479	/nfs/dbraw/zinc/96/14/79/562961479.db2.gz	RFTHEHQXGQLGPA-OAQYLSRUSA-N	-1	0	453.451	3.543	3	5		JHBFRM
CC(C)(C)NC(=O)Nc1cccc(Cn2[n-]c(=O)c3nc4cc(Cl)ccc4c(O)c3c2=O)c1	ZINC000028656017	563074394	/nfs/dbraw/zinc/07/43/94/563074394.db2.gz	LZYYPODTGABYDK-UHFFFAOYSA-N	-1	0	467.913	3.565	1	5		JHBFRM
CC(C)[C@@H](NC(=O)Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(C)C3=O)C(=O)[O-]	ZINC000040874470	563151951	/nfs/dbraw/zinc/15/19/51/563151951.db2.gz	RCVISUWOHQNNAU-HSZRJFAPSA-N	-1	0	496.523	3.880	1	5		JHBFRM
O=C([O-])[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2cc([N+](=O)[O-])ccc2[nH]1	ZINC000045287812	563184296	/nfs/dbraw/zinc/18/42/96/563184296.db2.gz	OHEROEWEYKALPB-QFIPXVFZSA-N	-1	0	472.457	3.754	1	5		JHBFRM
O=C([O-])c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3cc4c(cc3c2=O)OCO4)cc1	ZINC000058568320	563207464	/nfs/dbraw/zinc/20/74/64/563207464.db2.gz	RJQGVHNEWQHPDX-RUDMXATFSA-N	-1	0	457.398	3.891	1	5		JHBFRM
C[C@]12O[C@H](C[C@@]1(O)C(=O)[O-])n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O	ZINC000003872985	562929683	/nfs/dbraw/zinc/92/96/83/562929683.db2.gz	AMSOPBXQXSAAAC-CXAHNHKCSA-N	-1	0	453.454	3.567	1	5	in-vitro	JHBFRM
C[C@H](C(=O)[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1	ZINC000027557767	563046511	/nfs/dbraw/zinc/04/65/11/563046511.db2.gz	XIPXZMKXGPYUPV-CQSZACIVSA-N	-1	0	479.511	3.606	1	5		JHBFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2cc([N+](=O)[O-])ccc2[nH]1	ZINC000045287815	563184273	/nfs/dbraw/zinc/18/42/73/563184273.db2.gz	OHEROEWEYKALPB-JOCHJYFZSA-N	-1	0	472.457	3.754	1	5		JHBFRM
O=C([O-])c1nc2cc(-n3cnc(COC(=O)Nc4cccc(Cl)c4)c3)c([N+](=O)[O-])cc2[nH]c1=O	ZINC000013553643	562973447	/nfs/dbraw/zinc/97/34/47/562973447.db2.gz	BMZNMGAWFZXWFS-UHFFFAOYSA-N	-1	0	484.812	3.530	1	5		JHBFRM
CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)[N-]c2cccc(OC)c2)cc1[N+](=O)[O-]	ZINC000013560029	562975153	/nfs/dbraw/zinc/97/51/53/562975153.db2.gz	IMFGKZQWWQAMIT-UHFFFAOYSA-N	-1	0	452.489	3.939	1	5		JHBFRM
CC(C)c1ccccc1Sc1ccc(C=CC(=O)N2CCO[C@@H](c3nnn[n-]3)C2)cc1[N+](=O)[O-]	ZINC000013863836	563003622	/nfs/dbraw/zinc/00/36/22/563003622.db2.gz	WVCQICGGXLHQQZ-LHUXKHBRSA-N	-1	0	480.550	3.996	1	5		JHBFRM
Nc1nc(N)c2c(n1)nc1cc(Cl)ccc1c2Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	ZINC000028366737	563062037	/nfs/dbraw/zinc/06/20/37/563062037.db2.gz	AAZDCXNYBYSZSQ-UHFFFAOYSA-N	-1	0	492.952	3.935	1	5		JHBFRM
CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000013832838	563000063	/nfs/dbraw/zinc/00/00/63/563000063.db2.gz	FCTBRBKIZSSSQO-UHFFFAOYSA-N	-1	0	459.466	3.952	1	5		JHBFRM
COc1c(N2CCc3sc([N+](=O)[O-])cc3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000028821932	563080842	/nfs/dbraw/zinc/08/08/42/563080842.db2.gz	WMVKZDWTFBCLTC-UHFFFAOYSA-N	-1	0	459.455	3.715	1	5		JHBFRM
Cn1c(C(=O)Nc2ccccc2C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc2cc([N+](=O)[O-])ccc21	ZINC000045284125	563183509	/nfs/dbraw/zinc/18/35/09/563183509.db2.gz	FPEAWULUXRKWRC-NRFANRHFSA-N	-1	0	486.484	3.765	1	5		JHBFRM
Cc1ccc(S(=O)(=O)N=[S@@](C)(=O)c2ccc3oc4ccc(C(=O)[O-])cc4c(=O)c3c2)cc1	ZINC000060168534	563209433	/nfs/dbraw/zinc/20/94/33/563209433.db2.gz	GTJDGRZYBBGNRW-HKBQPEDESA-N	-1	0	471.512	3.798	1	5		JHBFRM
CC(C)[C@H](NC(=O)Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(C)C3=O)C(=O)[O-]	ZINC000040874468	563151973	/nfs/dbraw/zinc/15/19/73/563151973.db2.gz	RCVISUWOHQNNAU-QHCPKHFHSA-N	-1	0	496.523	3.880	1	5		JHBFRM
C[C@@H](C(=O)[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1	ZINC000013863131	563003293	/nfs/dbraw/zinc/00/32/93/563003293.db2.gz	XCJWEWPKGHAOBZ-AWEZNQCLSA-N	-1	0	479.511	3.606	1	5		JHBFRM
COc1c(N2CCc3sccc3C2)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)[O-])cn(C3CC3)c12	ZINC000028821937	563080878	/nfs/dbraw/zinc/08/08/78/563080878.db2.gz	YGDXQKXIPWAKQB-UHFFFAOYSA-N	-1	0	459.455	3.715	1	5		JHBFRM
Cc1onc(-c2ccc(CC(=O)[O-])cc2Cl)c1C(=O)NCCOc1ccccc1[N+](=O)[O-]	ZINC000040763107	563147902	/nfs/dbraw/zinc/14/79/02/563147902.db2.gz	ITUIKSCIIWOHND-UHFFFAOYSA-N	-1	0	459.842	3.648	1	5		JHBFRM
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1CCCC(=O)[O-]	ZINC000013125835	562961456	/nfs/dbraw/zinc/96/14/56/562961456.db2.gz	RFTHEHQXGQLGPA-NRFANRHFSA-N	-1	0	453.451	3.543	3	5		JHBFRM
Cc1ccc(N2CCN(c3ccc4c(ncc5c4c(=O)c(C(=O)[O-])cn5C)c3F)CC2)cc1F	ZINC000028762582	563078389	/nfs/dbraw/zinc/07/83/89/563078389.db2.gz	OSVDJKIMCZAGPP-UHFFFAOYSA-N	-1	0	464.472	3.698	1	5		JHBFRM
O=C([O-])/C=C/c1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2C[C@H](CO)C5)CNC3=O	ZINC000028819611	563080446	/nfs/dbraw/zinc/08/04/46/563080446.db2.gz	DBQWWSHXYCOZKK-PMGBHYCQSA-N	-1	0	451.482	3.866	1	5		JHBFRM
O=C([O-])c1nc2cc(-n3cnc(COC(=O)Nc4ccccc4Cl)c3)c([N+](=O)[O-])cc2[nH]c1=O	ZINC000013553642	562973395	/nfs/dbraw/zinc/97/33/95/562973395.db2.gz	FZFOXLCSJZQNMJ-UHFFFAOYSA-N	-1	0	484.812	3.530	1	5		JHBFRM