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](NC(=O)[C@H](C)NC(=O)CCC(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000005273838	552496338	/nfs/dbraw/zinc/49/63/38/552496338.db2.gz	LKDMKWNDBAVNQZ-WJHCDBIXSA-N	-1	0	624.651	1.126	40	5		KDBBRM
COc1cc([N+](=O)[O-])c(S(=O)(=O)[O-])cc1-n1nc(-c2ccccc2)n[n+]1-c1cc(S(=O)(=O)[O-])c([N+](=O)[O-])cc1OC	ZINC000005766649	552509184	/nfs/dbraw/zinc/50/91/84/552509184.db2.gz	XFBUZFFSZFJSTK-UHFFFAOYSA-O	-1	0	609.531	1.538	40	5		KDBBRM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](C)n4cc([N+](=O)[O-])cn4)[C@H]3SC2)s1	ZINC000009431539	553261202	/nfs/dbraw/zinc/26/12/02/553261202.db2.gz	UKUJRDHWNBDZFT-JHQDUNDWSA-N	-1	0	511.567	1.043	40	5		KDBBRM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](C)n4cc([N+](=O)[O-])cn4)[C@@H]3SC2)s1	ZINC000009431541	553261208	/nfs/dbraw/zinc/26/12/08/553261208.db2.gz	UKUJRDHWNBDZFT-TXTNSRCWSA-N	-1	0	511.567	1.043	40	5		KDBBRM
C[C@H](NC(=O)CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000013538269	553469530	/nfs/dbraw/zinc/46/95/30/553469530.db2.gz	XRCMATIAAODPHY-FTRWYGJKSA-N	-1	0	527.534	1.135	40	5		KDBBRM
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1cccc([N+](=O)[O-])c1	ZINC000020107978	553691134	/nfs/dbraw/zinc/69/11/34/553691134.db2.gz	WYGOVZNYLKAIMV-UHFFFAOYSA-N	-1	0	506.522	1.590	40	5		KDBBRM
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)S(C)(=O)=O	ZINC000060028319	554492232	/nfs/dbraw/zinc/49/22/32/554492232.db2.gz	ZKRRKPNOGJUJGH-UHFFFAOYSA-N	-1	0	520.549	1.899	40	5		KDBBRM
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)S(C)(=O)=O	ZINC000060028759	554495282	/nfs/dbraw/zinc/49/52/82/554495282.db2.gz	RCYOWTHOTKDYGU-UHFFFAOYSA-N	-1	0	536.548	1.599	40	5		KDBBRM
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1)S(C)(=O)=O	ZINC000060060451	554499179	/nfs/dbraw/zinc/49/91/79/554499179.db2.gz	KBORYCODRLUKOA-UHFFFAOYSA-N	-1	0	550.575	1.907	40	5		KDBBRM
CO[C@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H](O)[C@H](O)[C@H](C)O[C@@H]2Oc2cccc3c(O)cc4c(oc(=O)c5c(C)ccc(C(=O)[O-])c45)c23)O[C@@H](C)[C@H]1O	ZINC000067911350	554536860	/nfs/dbraw/zinc/53/68/60/554536860.db2.gz	ZVUYNAQSHSSBDQ-VZURUHDNSA-N	-1	0	642.610	1.524	40	5	biogenic,in-vitro	KDBBRM
CO[C@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2Oc2cccc3c(O)cc4c(oc(=O)c5c(C)ccc(C(=O)[O-])c45)c23)O[C@@H](C)[C@H]1O	ZINC000067911351	291711628	/nfs/dbraw/zinc/71/16/28/291711628.db2.gz	ZVUYNAQSHSSBDQ-CDYSVUMZSA-N	-1	0	642.610	1.524	40	5	biogenic,in-vitro	KDBBRM
CO[C@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@@H]2Oc2cccc3c(O)cc4c(oc(=O)c5c(C)ccc(C(=O)[O-])c45)c23)O[C@@H](C)[C@H]1O	ZINC000067911354	554536838	/nfs/dbraw/zinc/53/68/38/554536838.db2.gz	ZVUYNAQSHSSBDQ-KHTOZMIYSA-N	-1	0	642.610	1.524	40	5	biogenic,in-vitro	KDBBRM
CO[C@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2Oc2cccc3c(O)cc4c(oc(=O)c5c(C)ccc(C(=O)[O-])c45)c23)O[C@@H](C)[C@H]1O	ZINC000067911356	554536880	/nfs/dbraw/zinc/53/68/80/554536880.db2.gz	ZVUYNAQSHSSBDQ-JBLGITCGSA-N	-1	0	642.610	1.524	40	5	biogenic,in-vitro	KDBBRM
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000071788481	553639274	/nfs/dbraw/zinc/63/92/74/553639274.db2.gz	JMMXHKRVUISFHK-USNOLKROSA-N	-1	0	590.634	1.074	40	5		KDBBRM
Cc1ccc(-[n+]2nc(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])nn2-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000073096152	553652079	/nfs/dbraw/zinc/65/20/79/553652079.db2.gz	QWHBWUQMZPRQFO-UHFFFAOYSA-O	-1	0	563.506	1.829	40	5		KDBBRM
C[C@H](NC(=O)CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000085544465	553683534	/nfs/dbraw/zinc/68/35/34/553683534.db2.gz	RTZIINXZEQBCIF-YQMHAVPBSA-N	-1	0	690.714	1.072	40	5		KDBBRM
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000085573902	553684396	/nfs/dbraw/zinc/68/43/96/553684396.db2.gz	XHKDLQZINZYZQD-QIBSBUDHSA-N	-1	0	652.705	1.762	40	5		KDBBRM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](C)Cn4cc([N+](=O)[O-])cn4)[C@H]3SC2)s1	ZINC000097945391	553771930	/nfs/dbraw/zinc/77/19/30/553771930.db2.gz	KMNKNWDZJLEEIQ-FUEZOXIYSA-N	-1	0	525.594	1.118	40	5		KDBBRM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](C)Cn4cc([N+](=O)[O-])cn4)[C@@H]3SC2)s1	ZINC000097945392	553771935	/nfs/dbraw/zinc/77/19/35/553771935.db2.gz	KMNKNWDZJLEEIQ-XLIXJNEVSA-N	-1	0	525.594	1.118	40	5		KDBBRM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H](C)n4nc([N+](=O)[O-])cc4C)[C@H]3SC2)s1	ZINC000097945401	553771903	/nfs/dbraw/zinc/77/19/03/553771903.db2.gz	RGBINAFNKOQPPJ-FUEZOXIYSA-N	-1	0	525.594	1.352	40	5		KDBBRM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](C)n4nc([N+](=O)[O-])cc4C)[C@H]3SC2)s1	ZINC000097945402	553771896	/nfs/dbraw/zinc/77/18/96/553771896.db2.gz	RGBINAFNKOQPPJ-JVAXNHSRSA-N	-1	0	525.594	1.352	40	5		KDBBRM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H](C)n4cc([N+](=O)[O-])c(C)n4)[C@H]3SC2)s1	ZINC000097945409	553771873	/nfs/dbraw/zinc/77/18/73/553771873.db2.gz	OWQNYZUPOBFFRE-FUEZOXIYSA-N	-1	0	525.594	1.352	40	5		KDBBRM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](C)n4cc([N+](=O)[O-])c(C)n4)[C@H]3SC2)s1	ZINC000097945410	553771889	/nfs/dbraw/zinc/77/18/89/553771889.db2.gz	OWQNYZUPOBFFRE-JVAXNHSRSA-N	-1	0	525.594	1.352	40	5		KDBBRM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H](C)Cn4nc([N+](=O)[O-])cc4C)[C@H]3SC2)s1	ZINC000097945950	553775682	/nfs/dbraw/zinc/77/56/82/553775682.db2.gz	NVELSXNLMYTSRG-ZSVHLMMYSA-N	-1	0	539.621	1.427	40	5		KDBBRM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](C)Cn4nc([N+](=O)[O-])cc4C)[C@H]3SC2)s1	ZINC000097945951	553775687	/nfs/dbraw/zinc/77/56/87/553775687.db2.gz	NVELSXNLMYTSRG-PHGJCAOCSA-N	-1	0	539.621	1.427	40	5		KDBBRM
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2)c1	ZINC000138963860	571452637	/nfs/dbraw/zinc/45/26/37/571452637.db2.gz	AIRHPYLQHWDVDV-GFCCVEGCSA-N	-1	0	501.408	1.187	40	5		KDBBRM
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2)c1	ZINC000138963963	571452616	/nfs/dbraw/zinc/45/26/16/571452616.db2.gz	AIRHPYLQHWDVDV-LBPRGKRZSA-N	-1	0	501.408	1.187	40	5		KDBBRM
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cccc([N+](=O)[O-])c3)S(C)(=O)=O)cc2)n1	ZINC000139674536	571453345	/nfs/dbraw/zinc/45/33/45/571453345.db2.gz	UCOKCMNLYRIMML-UHFFFAOYSA-N	-1	0	520.549	1.899	40	5		KDBBRM
C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000150340975	571458051	/nfs/dbraw/zinc/45/80/51/571458051.db2.gz	ICTPBQOIKFIIIX-MPPVQRIUSA-N	-1	0	674.711	1.863	40	5		KDBBRM
O=C([O-])CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000169718789	571559392	/nfs/dbraw/zinc/55/93/92/571559392.db2.gz	NPMXZVXDKCQLJY-UHFFFAOYSA-N	-1	0	783.822	1.589	40	5		KDBBRM
COc1cc([N+](=O)[O-])c(S(=O)(=O)[O-])cc1-[n+]1nc(C(=O)Nc2ccccc2)nn1-c1ccc([N+](=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000195509649	562872071	/nfs/dbraw/zinc/87/20/71/562872071.db2.gz	LIVBMPHXTZZVGE-UHFFFAOYSA-O	-1	0	622.530	1.115	40	5		KDBBRM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H](C)Cn4cc([N+](=O)[O-])cn4)[C@@H]3SC2)s1	ZINC000226594290	572139058	/nfs/dbraw/zinc/13/90/58/572139058.db2.gz	KMNKNWDZJLEEIQ-MWIPSJNNSA-N	-1	0	525.594	1.118	40	5		KDBBRM
CO[C@@H]1[C@H](O)[C@H](C)O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](C)O[C@H]2Oc2cccc3c(O)cc4c(oc(=O)c5c(C)ccc(C(=O)[O-])c45)c23)[C@H]1O	ZINC000248343163	291459333	/nfs/dbraw/zinc/45/93/33/291459333.db2.gz	ZVUYNAQSHSSBDQ-CRXMZDHASA-N	-1	0	642.610	1.524	40	5	biogenic,in-vitro	KDBBRM
CO[C@@H]1[C@H](O)[C@H](C)O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2Oc2cccc3c(O)cc4c(oc(=O)c5c(C)ccc(C(=O)[O-])c45)c23)[C@H]1O	ZINC000248343168	565207553	/nfs/dbraw/zinc/20/75/53/565207553.db2.gz	ZVUYNAQSHSSBDQ-VIRODLLCSA-N	-1	0	642.610	1.524	40	5	biogenic,in-vitro	KDBBRM
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000255981277	572304596	/nfs/dbraw/zinc/30/45/96/572304596.db2.gz	JMMXHKRVUISFHK-JWWGGVBKSA-N	-1	0	590.634	1.074	40	5		KDBBRM
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000255981278	572304543	/nfs/dbraw/zinc/30/45/43/572304543.db2.gz	JMMXHKRVUISFHK-JYWFKMLOSA-N	-1	0	590.634	1.074	40	5		KDBBRM
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)CCC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000255981279	572304519	/nfs/dbraw/zinc/30/45/19/572304519.db2.gz	JMMXHKRVUISFHK-SEONNTABSA-N	-1	0	590.634	1.074	40	5		KDBBRM
C[C@@H](NC(=O)[C@H](C)NC(=O)CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000271775410	572133453	/nfs/dbraw/zinc/13/34/53/572133453.db2.gz	LKDMKWNDBAVNQZ-LUZMIZLMSA-N	-1	0	624.651	1.126	40	5		KDBBRM
C[C@@H](NC(=O)[C@H](C)NC(=O)CCC(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000271775414	572133467	/nfs/dbraw/zinc/13/34/67/572133467.db2.gz	LKDMKWNDBAVNQZ-PLXZFBFJSA-N	-1	0	624.651	1.126	40	5		KDBBRM
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2)cc1	ZINC000408652216	572303734	/nfs/dbraw/zinc/30/37/34/572303734.db2.gz	FWVZTFYXEMOZJD-INIZCTEOSA-N	-1	0	512.475	1.837	40	5		KDBBRM
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2)cc1	ZINC000408652217	572303713	/nfs/dbraw/zinc/30/37/13/572303713.db2.gz	FWVZTFYXEMOZJD-MRXNPFEDSA-N	-1	0	512.475	1.837	40	5		KDBBRM
O=C(CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(I)c2[O-])C1=O)N1CCOCC1	ZINC000409141093	1066210898	/nfs/dbraw/zinc/21/08/98/1066210898.db2.gz	HKHNKYGZFPLACU-WUXMJOGZSA-N	-1	0	519.273	1.800	40	5		KDBBRM
COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1	ZINC000409385606	1066403970	/nfs/dbraw/zinc/40/39/70/1066403970.db2.gz	AWMLDXCFMUMJGB-DUXPYHPUSA-N	-1	0	554.520	1.626	40	5		KDBBRM
O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(Oc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)[nH]1	ZINC000409386870	1066403934	/nfs/dbraw/zinc/40/39/34/1066403934.db2.gz	HBZVBRZJBOYLST-ZZXKWVIFSA-N	-1	0	524.494	1.617	40	5		KDBBRM