smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[NH3+][C@@H](CCC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000003870210	194365557	/nfs/dbraw/zinc/36/55/57/194365557.db2.gz	FXEUKVKGTKDDIQ-UWVGGRQHSA-N	-1	0	473.420	-0.527	40	5	in-vivo	JBBBRM
[NH3+]CC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000004776053	194398669	/nfs/dbraw/zinc/39/86/69/194398669.db2.gz	OSSQUEJBPITDNX-UWVGGRQHSA-N	-1	0	473.420	-0.527	40	5		JBBBRM
[NH3+]CC(=O)N[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000004776054	527161025	/nfs/dbraw/zinc/16/10/25/527161025.db2.gz	OSSQUEJBPITDNX-VHSXEESVSA-N	-1	0	473.420	-0.527	40	5		JBBBRM
[NH3+]CC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000004776055	527161312	/nfs/dbraw/zinc/16/13/12/527161312.db2.gz	OSSQUEJBPITDNX-ZJUUUORDSA-N	-1	0	473.420	-0.527	40	5		JBBBRM
[NH3+]CC(=O)N[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000004776056	527161012	/nfs/dbraw/zinc/16/10/12/527161012.db2.gz	OSSQUEJBPITDNX-NXEZZACHSA-N	-1	0	473.420	-0.527	40	5		JBBBRM
C[C@@H](NC(=O)CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000005273803	194404367	/nfs/dbraw/zinc/40/43/67/194404367.db2.gz	GVUGADOWXGKRAE-WOPDTQHZSA-N	-1	0	451.436	-0.088	40	5		JBBBRM
C[C@@H](NC(=O)CCC(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000005273805	554487972	/nfs/dbraw/zinc/48/79/72/554487972.db2.gz	GVUGADOWXGKRAE-UTUOFQBUSA-N	-1	0	451.436	-0.088	40	5		JBBBRM
COC(=O)C(O)=C(C(=O)C(=O)[N-]c1nc(=S)[nH][nH]1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000005724011	522744259	/nfs/dbraw/zinc/74/42/59/522744259.db2.gz	NMTNCPWBFOZVBO-MRVPVSSYSA-N	-1	0	461.372	-0.728	40	5		JBBBRM
COc1nn([C@@H](C)C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(COC(C)=O)CS[C@H]23)cc1[N+](=O)[O-]	ZINC000009431454	555200175	/nfs/dbraw/zinc/20/01/75/555200175.db2.gz	GLDGDCSEABFHHL-RBNDEXQUSA-N	-1	0	469.432	-0.337	40	5		JBBBRM
COc1nn([C@@H](C)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(COC(C)=O)CS[C@H]23)cc1[N+](=O)[O-]	ZINC000009431458	555200217	/nfs/dbraw/zinc/20/02/17/555200217.db2.gz	GLDGDCSEABFHHL-MWTRNUEPSA-N	-1	0	469.432	-0.337	40	5		JBBBRM
C[C@@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12)n1cc([N+](=O)[O-])cn1	ZINC000009431548	555200585	/nfs/dbraw/zinc/20/05/85/555200585.db2.gz	CFMVGEZITPEHLY-MRCLBUSBSA-N	-1	0	495.503	-0.593	40	5		JBBBRM
C[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12)n1cc([N+](=O)[O-])cn1	ZINC000009431553	555200577	/nfs/dbraw/zinc/20/05/77/555200577.db2.gz	CFMVGEZITPEHLY-LTRYTXMFSA-N	-1	0	495.503	-0.593	40	5		JBBBRM
NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)[O-]	ZINC000015721208	555955150	/nfs/dbraw/zinc/95/51/50/555955150.db2.gz	YPGZFLBTPSTOOB-AAEUAGOBSA-N	-1	0	466.407	-0.577	40	5		JBBBRM
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(SCc2cc([N+](=O)[O-])ccc2[O-])n1	ZINC000029059342	556345586	/nfs/dbraw/zinc/34/55/86/556345586.db2.gz	JXIKYSYYTDTHBG-XNIJJKJLSA-N	-1	0	450.433	-0.074	40	5		JBBBRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](C)n3nc([N+](=O)[O-])cc3C)[C@H]2SC1	ZINC000033874352	519755168	/nfs/dbraw/zinc/75/51/68/519755168.db2.gz	NNBFYFCNUCSAON-FUEZOXIYSA-N	-1	0	453.433	-0.038	40	5		JBBBRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](C)n3nc([N+](=O)[O-])cc3C)[C@H]2SC1	ZINC000033874354	569636897	/nfs/dbraw/zinc/63/68/97/569636897.db2.gz	NNBFYFCNUCSAON-JVAXNHSRSA-N	-1	0	453.433	-0.038	40	5		JBBBRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](C)n3cc([N+](=O)[O-])c(C)n3)[C@H]2SC1	ZINC000035678242	569706525	/nfs/dbraw/zinc/70/65/25/569706525.db2.gz	YQZHGXSPEMOEII-FUEZOXIYSA-N	-1	0	453.433	-0.038	40	5		JBBBRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](C)n3cc([N+](=O)[O-])c(C)n3)[C@H]2SC1	ZINC000035678244	569706483	/nfs/dbraw/zinc/70/64/83/569706483.db2.gz	YQZHGXSPEMOEII-JVAXNHSRSA-N	-1	0	453.433	-0.038	40	5		JBBBRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](C)Cn3cc([N+](=O)[O-])cn3)[C@H]2SC1	ZINC000035678473	569706691	/nfs/dbraw/zinc/70/66/91/569706691.db2.gz	CYNLMLKOVGVVSN-FUEZOXIYSA-N	-1	0	453.433	-0.271	40	5		JBBBRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](C)Cn3cc([N+](=O)[O-])cn3)[C@H]2SC1	ZINC000035678475	569706700	/nfs/dbraw/zinc/70/67/00/569706700.db2.gz	CYNLMLKOVGVVSN-JVAXNHSRSA-N	-1	0	453.433	-0.271	40	5		JBBBRM
COc1c([O-])cc2c(=O)oc3c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c(=O)oc1c2c43	ZINC000072320516	560078004	/nfs/dbraw/zinc/07/80/04/560078004.db2.gz	PNYQFRZBMVRYFC-CGWYSGAGSA-N	-1	0	492.389	-0.608	40	5	biogenic,in-vitro	JBBBRM
COC(=O)C(O)=C(C(=O)C(=O)[N-]c1nc(=S)[nH][nH]1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000102958646	569829955	/nfs/dbraw/zinc/82/99/55/569829955.db2.gz	NMTNCPWBFOZVBO-QMMMGPOBSA-N	-1	0	461.372	-0.316	40	5		JBBBRM
C[N+](C)(C)CCO[P@@](=O)(OCC1OC(n2ccc(N)nc2=O)C(=O)[C@@H]1O)OP(=O)([O-])[O-]	ZINC001560406212	1069278532	/nfs/dbraw/zinc/27/85/32/1069278532.db2.gz	LOXWDHCVMFMYQM-PCQWEPPDSA-O	-1	0	486.311	-0.368	40	5		JBBBRM
C[N+](C)(C)CCO[P@](=O)(OCC1OC(n2ccc(N)nc2=O)C(=O)[C@@H]1O)OP(=O)([O-])[O-]	ZINC001560406215	1069278567	/nfs/dbraw/zinc/27/85/67/1069278567.db2.gz	LOXWDHCVMFMYQM-VMTQLHELSA-O	-1	0	486.311	-0.368	40	5		JBBBRM