smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H](O[C@H]([C@H]([NH3+])C=O)[C@@H](O)[C@H](O)CO)C(=O)[O-]	ZINC000261493062	373310721	/nfs/dbraw/zinc/31/07/21/373310721.db2.gz	ZZHZYDXMAKUKNS-FMGWEMOISA-N	0	2	251.235	-2.915	10	30		CAEELN
N#Cc1cn(CC[NH+]2CCOCC2)c(=O)[n-]c1=O	ZINC000107883608	409522014	/nfs/dbraw/zinc/52/20/14/409522014.db2.gz	IFOMYQVSNIMHCY-UHFFFAOYSA-N	0	2	250.258	-1.260	10	30		CAEELN
CS(=O)(=O)OCC(CO)(CO)[NH2+]CC(=O)[O-]	ZINC000095950581	185039443	/nfs/dbraw/zinc/03/94/43/185039443.db2.gz	MHITWSFYHMENKA-UHFFFAOYSA-N	0	2	257.264	-2.640	10	30		CAEELN
O=C([O-])[C@@H](CS)[NH2+]CC[NH2+][C@H](CS)C(=O)[O-]	ZINC000022581109	304094048	/nfs/dbraw/zinc/09/40/48/304094048.db2.gz	BQHFYSWNHZMMDO-PHDIDXHHSA-N	0	2	268.360	-1.068	10	30		CAEELN
Nc1nc(N)c(N=C2C(=O)NC(=O)NC2=O)c(=O)[nH]1	ZINC000205490637	373132932	/nfs/dbraw/zinc/13/29/32/373132932.db2.gz	MSCJOCIRBGYMCP-UHFFFAOYSA-N	0	2	265.189	-2.627	10	30		CAEELN
C[C@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H]([NH3+])C=O)C(=O)[O-]	ZINC000261493061	373311821	/nfs/dbraw/zinc/31/18/21/373311821.db2.gz	ZZHZYDXMAKUKNS-BZCSJUTBSA-N	0	2	251.235	-2.915	10	30		CAEELN
CS(=O)(=O)NCCCNc1nonc1/C(N)=N/O	ZINC000113208802	374041870	/nfs/dbraw/zinc/04/18/70/374041870.db2.gz	PMEKQBVANYWJMQ-UHFFFAOYSA-N	0	2	278.294	-1.485	10	30		CAEELN
[NH3+][C@@H](C=O)[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H](O)CO	ZINC000005132023	170069477	/nfs/dbraw/zinc/06/94/77/170069477.db2.gz	GXYKBDAKQXPXFV-SLPGGIOYSA-N	0	2	259.236	-3.585	10	30		CAEELN
C[C@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@H]([NH3+])C=O)C(=O)[O-]	ZINC000004556909	372771899	/nfs/dbraw/zinc/77/18/99/372771899.db2.gz	ZZHZYDXMAKUKNS-SLBCVNJHSA-N	0	2	251.235	-2.915	10	30		CAEELN
CS(=O)(=O)NCCCN/C(=N\O)c1nonc1N	ZINC000113170469	372804790	/nfs/dbraw/zinc/80/47/90/372804790.db2.gz	KSMLFAQEQVDPMC-UHFFFAOYSA-N	0	2	278.294	-1.684	10	30		CAEELN
CS(=O)(=O)NCCNc1nonc1/C(N)=N/O	ZINC000113211928	372913010	/nfs/dbraw/zinc/91/30/10/372913010.db2.gz	OXNMGSAIPOICQS-UHFFFAOYSA-N	0	2	264.267	-1.875	10	30		CAEELN
C[C@H](O[C@H]([C@H]([NH3+])C=O)[C@@H](O)[C@@H](O)CO)C(=O)[O-]	ZINC000261493063	373310929	/nfs/dbraw/zinc/31/09/29/373310929.db2.gz	ZZHZYDXMAKUKNS-GWVFRZDISA-N	0	2	251.235	-2.915	10	30		CAEELN
CS(=O)(=O)NCCN/C(=N\O)c1nonc1N	ZINC000113169814	374042390	/nfs/dbraw/zinc/04/23/90/374042390.db2.gz	PVKJGTNJKTUYJT-UHFFFAOYSA-N	0	2	264.267	-2.074	10	30		CAEELN
N#Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F	ZINC000071317202	176122153	/nfs/dbraw/zinc/12/21/53/176122153.db2.gz	CXPNGHWGMMETQZ-ZOQUXTDFSA-N	0	2	271.204	-2.003	10	30		CAEELN
O=C([O-])[C@H](CS)[NH2+]CC[NH2+][C@@H](CS)C(=O)[O-]	ZINC000005829354	526305174	/nfs/dbraw/zinc/30/51/74/526305174.db2.gz	BQHFYSWNHZMMDO-WDSKDSINSA-N	0	2	268.360	-1.068	10	30		CAEELN
O=C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000059940427	527144032	/nfs/dbraw/zinc/14/40/32/527144032.db2.gz	AIJZHZABXNACMO-SLPGGIOYSA-N	0	2	275.179	-2.693	10	30		CAEELN