smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)[C@@](O)(OC)[C@@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccccc1	ZINC000003783484	562927984	/nfs/dbraw/zinc/92/79/84/562927984.db2.gz	GKRKBGYQLRCAHK-KCESLBEFSA-N	2	0	464.563	-0.331	1	0		JBAFRP
COC(=O)[C@](O)(OC)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccccc1	ZINC000003807262	562928594	/nfs/dbraw/zinc/92/85/94/562928594.db2.gz	GKRKBGYQLRCAHK-GKAYAJSDSA-N	2	0	464.563	-0.331	1	0		JBAFRP
COC(=O)[C@](O)(OC)[C@@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccccc1	ZINC000011686212	562957452	/nfs/dbraw/zinc/95/74/52/562957452.db2.gz	GKRKBGYQLRCAHK-ISJRUSPKSA-N	2	0	464.563	-0.331	1	0		JBAFRP
COC(=O)[C@@](O)(OC)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccccc1	ZINC000011686213	562957472	/nfs/dbraw/zinc/95/74/72/562957472.db2.gz	GKRKBGYQLRCAHK-XQQXVUDOSA-N	2	0	464.563	-0.331	1	0		JBAFRP
[NH3+]CCC[NH2+]CCCC[NH2+]CCCNC(=O)CCC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]	ZINC000013436130	562962357	/nfs/dbraw/zinc/96/23/57/562962357.db2.gz	PMFJDPBDPBRLTA-UHFFFAOYSA-N	6	0	486.750	-0.604	1	0		JBAFRP
Cc1nc(CNC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)c(=O)[nH]c1CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	ZINC000013560896	562975530	/nfs/dbraw/zinc/97/55/30/562975530.db2.gz	XKLYGRJCQZRFPN-PMACEKPBSA-N	2	0	494.552	-0.138	1	0		JBAFRP
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@H](CC[NH3+])CCCCC[NH2+]CCC[NH3+])[C@@H](O)[C@H]1O	ZINC000013742157	562987274	/nfs/dbraw/zinc/98/72/74/562987274.db2.gz	IYEWZPHRHXRMCW-UQEZQTQMSA-N	3	0	482.655	-0.023	1	0		JBAFRP
NC(=O)CNC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)CCCCCCCCCC[NH3+]	ZINC000013761905	562990259	/nfs/dbraw/zinc/99/02/59/562990259.db2.gz	YAEIGLZGJIBUFS-ROUUACIJSA-N	2	0	472.631	-0.852	1	0		JBAFRP
CCOC(=O)[C@@H](Cc1ccc(C(N)=[NH2+])cc1)NC(=O)CNS(=O)(=O)c1ccc(C(N)=[NH2+])cc1	ZINC000013781570	562992179	/nfs/dbraw/zinc/99/21/79/562992179.db2.gz	RHXBSZXVGSHOPS-QGZVFWFLSA-N	2	0	474.543	-0.176	1	0		JBAFRP
CCOC(=O)[C@@H](Cc1cccc(C(N)=[NH2+])c1)NC(=O)CNS(=O)(=O)c1ccc(C(N)=[NH2+])cc1	ZINC000013781571	562992221	/nfs/dbraw/zinc/99/22/21/562992221.db2.gz	PQBCMKLFEMRYGK-QGZVFWFLSA-N	2	0	474.543	-0.176	1	0		JBAFRP
Cn1cc(NC(=O)c2cc(NC(=O)CNC(N)=[NH2+])cn2C)cc1C(=O)NCCC[NH2+]CCCC[NH3+]	ZINC000026023597	563022040	/nfs/dbraw/zinc/02/20/40/563022040.db2.gz	YCDABVZLLDOCTA-UHFFFAOYSA-N	3	0	488.597	-0.514	1	0		JBAFRP
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@@H](CC[NH3+])CCCCC[NH2+]CCC[NH3+])[C@@H](O)[C@H]1O	ZINC000026576544	563030597	/nfs/dbraw/zinc/03/05/97/563030597.db2.gz	IYEWZPHRHXRMCW-SQDDPSDBSA-N	3	0	482.655	-0.023	1	0		JBAFRP
c1cc(CN2CC[NH2+]CCCNCC[NH2+]CC2)cc(CN2CC[NH2+]CCCNCC[NH2+]CC2)c1	ZINC000027209478	563041871	/nfs/dbraw/zinc/04/18/71/563041871.db2.gz	JPOOKXPHZRYKEV-UHFFFAOYSA-N	4	0	474.742	-0.364	1	0		JBAFRP
c1cc(CN2CC[NH2+]CCCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CCCNCC[NH2+]CC1	ZINC000027211720	563042092	/nfs/dbraw/zinc/04/20/92/563042092.db2.gz	WCBHWWCRMPMBTH-UHFFFAOYSA-N	4	0	474.742	-0.364	1	0		JBAFRP
NC(=[NH2+])Nc1cc(NC(N)=[NH2+])c([C@H]2C[C@@H](O)[C@H](NC(N)=[NH2+])C[C@@H]2NC(N)=[NH2+])c2ccccc12	ZINC000028571797	563071152	/nfs/dbraw/zinc/07/11/52/563071152.db2.gz	GZKBLSDLBFVWEQ-MUYACECFSA-N	4	0	454.543	-0.608	1	0		JBAFRP
C(CC[N@@H+]1CCCNCC[NH2+]CCCNCC1)CN1CCC[NH2+]CCNCCC[NH2+]CC1	ZINC000029131280	563097130	/nfs/dbraw/zinc/09/71/30/563097130.db2.gz	GUZVGMUASHAETM-UHFFFAOYSA-N	4	0	454.752	-0.504	1	0		JBAFRP
COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)CCCCCC[NH3+]	ZINC000029220126	563098787	/nfs/dbraw/zinc/09/87/87/563098787.db2.gz	AXUOEGRYJXFHIK-FHWLQOOXSA-N	2	0	487.642	-0.310	1	0		JBAFRP
CC(C)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000034272305	563112943	/nfs/dbraw/zinc/11/29/43/563112943.db2.gz	YXCJKMLZWQTIDJ-VJANTYMQSA-N	2	0	484.642	-0.419	1	0		JBAFRP
CC(C)C[C@H](NC(=O)[C@H](O)[C@H](O)[C@H]([NH3+])CCCNC(N)=[NH2+])[C@@H]1Cc2cccc(O)c2C(=O)O1	ZINC000040952210	563159831	/nfs/dbraw/zinc/15/98/31/563159831.db2.gz	KJPBPENONKNTAB-YSYIFYARSA-N	2	0	465.551	-0.683	1	0		JBAFRP
Nc1ncnc2c1ncn2[C@H]1O[C@H](CS[C@H](CC[NH3+])CCCCC[NH2+]CCC[NH3+])[C@@H](O)[C@H]1O	ZINC000049112656	563202501	/nfs/dbraw/zinc/20/25/01/563202501.db2.gz	IYEWZPHRHXRMCW-KOQFQKTKSA-N	3	0	482.655	-0.023	1	0		JBAFRP
Nc1ncnc2c1ncn2[C@H]1O[C@H](CS[C@@H](CC[NH3+])CCCCC[NH2+]CCC[NH3+])[C@@H](O)[C@H]1O	ZINC000049112657	563202517	/nfs/dbraw/zinc/20/25/17/563202517.db2.gz	IYEWZPHRHXRMCW-PJRJUOCSSA-N	3	0	482.655	-0.023	1	0		JBAFRP
CCOC(=O)[C@H](Cc1ccc(C(N)=[NH2+])cc1)NC(=O)CNS(=O)(=O)c1ccc(C(N)=[NH2+])cc1	ZINC000058504792	563206743	/nfs/dbraw/zinc/20/67/43/563206743.db2.gz	RHXBSZXVGSHOPS-KRWDZBQOSA-N	2	0	474.543	-0.176	1	0		JBAFRP
[NH3+]Cc1cc2oc1CNC(=O)c1cc(C[NH3+])c(o1)CNC(=O)c1cc(C[NH3+])c(o1)CNC2=O	ZINC000058581833	563207797	/nfs/dbraw/zinc/20/77/97/563207797.db2.gz	VJLMKMBAHOONAQ-UHFFFAOYSA-N	3	0	456.459	-0.055	1	0		JBAFRP
C[NH2+]Cc1cc(O)c(OC)cc1/C=C/C(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](O)[C@@H]2C[NH2+]C[C@@]1(O)O2	ZINC000085595390	560063994	/nfs/dbraw/zinc/06/39/94/560063994.db2.gz	WQVJBIYDPCNFPM-WCCLSTEWSA-N	2	0	452.460	-0.972	1	0	biogenic,in-vitro	JBAFRP
CC[N@@H+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H]1C[C@@]3(O)[C@H](O)[C@@H]1[C@]4([NH3+])C[C@@H]3OC)[C@@H](OC)C[C@H]2O	ZINC000095911862	560057609	/nfs/dbraw/zinc/05/76/09/560057609.db2.gz	ZWUFSCXXMINYCW-DCQLVONUSA-N	2	0	482.618	-0.792	1	0	biogenic,in-vitro	JBAFRP