smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCn1c2ccccc2c2cc(NC(=O)[C@H](CCCC[NH3+])NC(=O)CNC[C@H](CC(C)C)NC(=O)[C@H]([NH3+])C(C)C)ccc21	ZINC000026826294	561821939	/nfs/dbraw/zinc/82/19/39/561821939.db2.gz	PQKMHPKUWZQGMT-PPGHQKADSA-N	2	3	593.817	3.471	1	0		KGAFHP
CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6cccc(OCCCC(=O)NCCN(CC[NH3+])CC[NH3+])c6)nc5c4)nc3c2)CC1	ZINC000026978702	561831123	/nfs/dbraw/zinc/83/11/23/561831123.db2.gz	WVBPBYBBEDVHAK-UHFFFAOYSA-N	2	3	638.821	3.020	1	0		KGAFHP
CC[NH+](CC)CCCOc1cc2nc(N3CCCN(C)CC3)nc(NC3CC[NH+](C)CC3)c2cc1OC	ZINC000058538325	562698812	/nfs/dbraw/zinc/69/88/12/562698812.db2.gz	LUGLXWUDSGZVAC-UHFFFAOYSA-N	2	3	513.731	3.397	1	0		KGAFHP
CCC[N@@H+](C)CCCOc1cc2nc(N3CCCN(C)CC3)nc(NC3CC[NH+](C)CC3)c2cc1OC	ZINC000058538486	562698867	/nfs/dbraw/zinc/69/88/67/562698867.db2.gz	ZSTJJGDXIMMQRV-UHFFFAOYSA-N	2	3	513.731	3.397	1	0		KGAFHP
CCC[N@H+](C)CCCOc1cc2nc(N3CCCN(C)CC3)nc(NC3CC[NH+](C)CC3)c2cc1OC	ZINC000058538486	562698866	/nfs/dbraw/zinc/69/88/66/562698866.db2.gz	ZSTJJGDXIMMQRV-UHFFFAOYSA-N	2	3	513.731	3.397	1	0		KGAFHP
COc1cc2c(cc1OCCCCC[NH+](C)C)nc(N1CCCN(C)CC1)nc2NC1CC[NH+](C)CC1	ZINC000058590966	562700400	/nfs/dbraw/zinc/70/04/00/562700400.db2.gz	LZCANGZWXXVBTI-UHFFFAOYSA-N	2	3	513.731	3.397	1	0		KGAFHP
COc1cc2c(cc1OCCOCC[NH+](C)C)nc(N1CCCN(C)CC1)nc2NC1CC[NH+](C(C)C)CC1	ZINC000072134259	562727309	/nfs/dbraw/zinc/72/73/09/562727309.db2.gz	RWORAABGMPGMRS-UHFFFAOYSA-N	2	3	543.757	3.022	1	0		KGAFHP
COc1cc2c(cc1OCCC[NH+](C)C)nc(N1CCCN(C)CC1)nc2NC1CC[NH+](C(C)C)CC1	ZINC000072135978	562727707	/nfs/dbraw/zinc/72/77/07/562727707.db2.gz	QGNXJAYDMNWLSW-UHFFFAOYSA-N	2	3	513.731	3.396	1	0		KGAFHP
O=C(CC[NH+]1CCCC1)Nc1cc2cc(NC(=O)CC[NH+]3CCCC3)cc3c2c(c1)C(=O)N(CCN1CCCC1)C3=O	ZINC000073195981	562734973	/nfs/dbraw/zinc/73/49/73/562734973.db2.gz	JMCXXROBXYGHOY-UHFFFAOYSA-N	2	3	574.726	3.380	1	0		KGAFHP
COc1cc2ccc(C(C)(C)C)nc2c(N[C@@H](C)CCCNC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])c1	ZINC000084618804	562745134	/nfs/dbraw/zinc/74/51/34/562745134.db2.gz	FRMKVVVCMRCVKG-TUSQITKMSA-N	2	3	571.811	3.308	1	0		KGAFHP
COc1cc2ccc(C(C)(C)C)nc2c(N[C@H](C)CCCNC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])c1	ZINC000084618806	562745126	/nfs/dbraw/zinc/74/51/26/562745126.db2.gz	FRMKVVVCMRCVKG-ZODMCCGTSA-N	2	3	571.811	3.308	1	0		KGAFHP
COc1cc2ccc(C(C)(C)C)nc2c(N[C@@H](C)CCCNC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@H](N)CCCC[NH3+])c1	ZINC000084619961	562745393	/nfs/dbraw/zinc/74/53/93/562745393.db2.gz	FRMKVVVCMRCVKG-FTBPSBKWSA-N	2	3	571.811	3.308	1	0		KGAFHP
COc1cc2ccc(C(C)(C)C)nc2c(N[C@H](C)CCCNC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@H](N)CCCC[NH3+])c1	ZINC000084619963	562745371	/nfs/dbraw/zinc/74/53/71/562745371.db2.gz	FRMKVVVCMRCVKG-NQHRYMMQSA-N	2	3	571.811	3.308	1	0		KGAFHP
COc1c(Br)cc(/C=C/C(=O)NCCC[NH2+]CCCC[NH2+]CCCN)cc1Br	ZINC000084759226	562752855	/nfs/dbraw/zinc/75/28/55/562752855.db2.gz	KVQQKKIHZWAGNU-VOTSOKGWSA-N	2	3	520.310	3.048	1	0		KGAFHP
NC(=[NH2+])Nc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCc2ccccc2)cc1	ZINC000095552064	562760512	/nfs/dbraw/zinc/76/05/12/562760512.db2.gz	ZRHVHKPXXFHRDJ-AFEGWXKPSA-N	2	3	662.839	3.186	1	0		KGAFHP
NC(=[NH2+])c1ccc(Oc2cc(NC(=O)C3CCN(CCO)CC3)cc(Oc3ccc(C(N)=[NH2+])cc3)c2)cc1	ZINC000114707995	562828460	/nfs/dbraw/zinc/82/84/60/562828460.db2.gz	MQLLHJDIYYYSJS-UHFFFAOYSA-N	2	3	516.602	3.482	1	0		KGAFHP
NC(=[NH2+])c1ccc(Oc2cc(Oc3ccc(C(N)=[NH2+])cc3)cc(C(=O)NC3CCN(CCO)CC3)c2)cc1	ZINC000114708177	562828458	/nfs/dbraw/zinc/82/84/58/562828458.db2.gz	CRWDTMOWPZDRKN-UHFFFAOYSA-N	2	3	516.602	3.026	1	0		KGAFHP