smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(CNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(CCN3CCOCC3)c2=N)cc1	ZINC000002423789	552116195	/nfs/dbraw/zinc/11/61/95/552116195.db2.gz	KKSSQIOFYNMMMY-UHFFFAOYSA-N	1	0	502.575	1.708	50	5		KDBARO
CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000004534336	552464057	/nfs/dbraw/zinc/46/40/57/552464057.db2.gz	VVLVMZUTZYDQNL-GOTSBHOMSA-N	1	0	628.687	1.508	50	5		KDBARO
CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000004534337	552464074	/nfs/dbraw/zinc/46/40/74/552464074.db2.gz	VVLVMZUTZYDQNL-XZOQPEGZSA-N	1	0	628.687	1.508	50	5		KDBARO
COc1ccc(OC)c(CN(CCC[N+]2(C(=O)N3CCOCC3)CCOCC2)C(=O)N2CCOCC2)c1	ZINC000009164921	553215704	/nfs/dbraw/zinc/21/57/04/553215704.db2.gz	OCKIQIMLOQBXIK-UHFFFAOYSA-N	1	0	521.635	1.647	50	5		KDBARO
C[NH+](C)CCCNS(=O)(=O)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1	ZINC000013095868	553446100	/nfs/dbraw/zinc/44/61/00/553446100.db2.gz	FFZANWWIWPKASH-UHFFFAOYSA-N	1	0	505.597	1.876	50	5		KDBARO
COC(=O)N[C@H](CC1CCCCC1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000014951651	553522191	/nfs/dbraw/zinc/52/21/91/553522191.db2.gz	ZRXBRYKOGADHIN-VQTJNVASSA-N	1	0	562.628	1.093	50	5		KDBARO
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCC[NH3+])C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	ZINC000014953849	553522384	/nfs/dbraw/zinc/52/23/84/553522384.db2.gz	PEHDMKYTTRTXSH-GOTSBHOMSA-N	1	0	574.660	1.425	50	5		KDBARO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000071788471	553639310	/nfs/dbraw/zinc/63/93/10/553639310.db2.gz	ZPQZRIJTQNWNLG-VXKWHMMOSA-N	1	0	582.618	1.199	50	5		KDBARO
CC[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)[C@@H]2C1	ZINC000097956941	553843339	/nfs/dbraw/zinc/84/33/39/553843339.db2.gz	NJTAKDZWBCGCFL-WNCULLNHSA-N	1	0	537.573	1.986	50	5		KDBARO
CC[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)[C@@H]2C1	ZINC000102786069	555067816	/nfs/dbraw/zinc/06/78/16/555067816.db2.gz	NJTAKDZWBCGCFL-HOFKKMOUSA-N	1	0	537.573	1.986	50	5		KDBARO
O=c1cc(CN2CC[NH+](Cc3ccccc3)CC2)nc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)[nH]1	ZINC000103187922	555332497	/nfs/dbraw/zinc/33/24/97/555332497.db2.gz	NTQOSRSYXZLKJV-UHFFFAOYSA-N	1	0	553.645	1.507	50	5		KDBARO
COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@H+](C)C[C@H]43)C2=O)cc1OC	ZINC000229893692	572165949	/nfs/dbraw/zinc/16/59/49/572165949.db2.gz	PPILOSHPZOWMKC-NVQXNPDNSA-N	1	0	523.546	1.596	50	5		KDBARO