smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCCCCC[C@H]1NC(=[NH2+])N2CCCC2=C1C(=O)OCCCCNC(N)=[NH2+]	ZINC000044404168	563122069	/nfs/dbraw/zinc/12/20/69/563122069.db2.gz	LNRWFIMDKWPBJL-LJQANCHMSA-N	2	0	448.656	3.761	1	30		IHEFRP
C=CC[C@@H]1[C@H]2[C@@H]3CCC[N@@H+]3[C@@H](c3ccc(C(N)=[NH2+])cc3)[C@H]2C(=O)N1Cc1ccc(F)cc1	ZINC000096941637	563200261	/nfs/dbraw/zinc/20/02/61/563200261.db2.gz	OBSKSQPVOIPCOI-DFWAIWNTSA-N	2	0	432.543	3.848	1	30		IHEFRP
CCCCCCCCCCC[C@@H]1NC(=[NH2+])N2CCCC2=C1C(=O)OCCCCNC(N)=[NH2+]	ZINC000044404169	563122057	/nfs/dbraw/zinc/12/20/57/563122057.db2.gz	LNRWFIMDKWPBJL-IBGZPJMESA-N	2	0	448.656	3.761	1	30		IHEFRP
C[n+]1cccc2cc(/C=C3\C[N+](C)(C)C/C(=C\c4ccc5c(ccc[n+]5C)c4)C3=O)ccc21	ZINC000064573273	563156429	/nfs/dbraw/zinc/15/64/29/563156429.db2.gz	JOCMIUZIMCZWRM-RPCRKUJJSA-N	3	0	436.579	3.768	1	30		IHEFRP
C[NH+](C)CCO/N=C/[C@H]1CC[C@]2(O)C[C@@H](c3ccc(OCC[NH+](C)C)cc3)CC[C@]12C	ZINC000013471883	562987852	/nfs/dbraw/zinc/98/78/52/562987852.db2.gz	KTLHLIXDVWEQDP-RCSNHLOGSA-N	2	0	431.621	3.606	1	30		IHEFRP
C[NH+](C)Cc1ccc(CSCCN/C=[NH+]/CCSCc2ccc(C[NH+](C)C)o2)o1	ZINC000013452532	562987519	/nfs/dbraw/zinc/98/75/19/562987519.db2.gz	ZMNNRQKEGKTIPD-UHFFFAOYSA-N	3	0	438.663	3.780	1	30		IHEFRP
CC(C)c1ccc(C[NH2+]CCCC[NH2+]CCCNC(=O)CCCCCCC(=O)NO)cc1	ZINC000029054011	563073247	/nfs/dbraw/zinc/07/32/47/563073247.db2.gz	DJCZVLVXDPFOQX-UHFFFAOYSA-N	2	0	448.652	3.622	1	30		IHEFRP
N#Cc1ccc2[nH]cc(C[NH+]3CCC4(CN(CC[NH2+]Cc5ccccc5)C(=O)O4)CC3)c2c1	ZINC000045228425	563125761	/nfs/dbraw/zinc/12/57/61/563125761.db2.gz	KPMDLIOLZQHMBC-UHFFFAOYSA-N	2	0	443.551	3.616	1	30		IHEFRP
CCCCCCCCCCCCCCCCS(=O)(=O)NCCN(CC[NH3+])CC[NH3+]	ZINC000043543981	563120711	/nfs/dbraw/zinc/12/07/11/563120711.db2.gz	FDRVNXOWPZRVSZ-UHFFFAOYSA-N	2	0	434.735	3.607	1	30		IHEFRP
C[NH2+]C[C@H](CCCCCC(=O)C=C(O)C=Cc1ccc(O)c(OC)c1)C1CC[NH2+]CC1	ZINC000085630739	291368333	/nfs/dbraw/zinc/36/83/33/291368333.db2.gz	PMJNJTLLOMZNMQ-DJGBTNNQSA-N	2	0	430.589	3.728	1	30	biogenic,in-vitro	IHEFRP
CCCCCCCCCCCCS(=O)(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]	ZINC000036185363	563091827	/nfs/dbraw/zinc/09/18/27/563091827.db2.gz	XMUNUYACTDOTAO-UHFFFAOYSA-N	3	0	434.735	3.525	1	30		IHEFRP
CCNC(=O)ONC(=[NH2+])CCCCCCCCCCCCC(=[NH2+])NOC(=O)NCC	ZINC000040833741	563107067	/nfs/dbraw/zinc/10/70/67/563107067.db2.gz	FDPUASPISFDFRE-UHFFFAOYSA-N	2	0	428.578	3.914	1	30		IHEFRP
C[N+](C)(CCS)CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)CCS)cc2)cc1	ZINC000169323177	717155577	/nfs/dbraw/zinc/15/55/77/717155577.db2.gz	CHTUXMRWMQYBPC-UHFFFAOYSA-P	2	0	446.682	3.731	1	30		IHEFRP