smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc2[nH+]cn(CCC#N)c2cc1C	3881192	342985727	/nfs/dbraw/zinc/98/57/27/342985727.db2.gz	YZXFHPGDTAZHOM-UHFFFAOYSA-N	1	2	199.257	2.567	50	30	in-vitro	AFEALO
CCCCCCCn1cc[nH+]c1	43300472	343250849	/nfs/dbraw/zinc/25/08/49/343250849.db2.gz	NQQMTFKCFYHSBJ-UHFFFAOYSA-N	1	2	166.268	2.854	50	30		AFEALO
CC[C@H](C)/[NH+]=C/c1ccccc1OC	95704721	343685470	/nfs/dbraw/zinc/68/54/70/343685470.db2.gz	WNIMEIHDWXWXAK-YWEFTTLKSA-N	1	2	191.274	2.913	50	30		AFEALO
C#CCn1c(CCC)[nH+]c2ccccc21	5234764	166035618	/nfs/dbraw/zinc/03/56/18/166035618.db2.gz	VNHZZOXDMFAKCD-UHFFFAOYSA-N	1	2	198.269	2.622	50	30		AFEALO
C=C(C)Cn1c(C)[nH+]c2ccccc21	553138	166127077	/nfs/dbraw/zinc/12/70/77/166127077.db2.gz	BKFZXNWIZUMBRZ-UHFFFAOYSA-N	1	2	186.258	2.921	50	30		AFEALO
C=CCNc1cc(C)[nH+]c(C(C)C)n1	4050781	166193143	/nfs/dbraw/zinc/19/31/43/166193143.db2.gz	YVKZDSPCXSISOD-UHFFFAOYSA-N	1	2	191.278	2.506	50	30		AFEALO
C=CCn1c(CC)[nH+]c2ccccc21	305692	166208599	/nfs/dbraw/zinc/20/85/99/166208599.db2.gz	PXRQCYVTTYXYOG-UHFFFAOYSA-N	1	2	186.258	2.785	50	30		AFEALO
C=CCn1c(C)[nH+]c2ccccc21	305687	166208605	/nfs/dbraw/zinc/20/86/05/166208605.db2.gz	NNUUOQHAQSBAPC-UHFFFAOYSA-N	1	2	172.231	2.531	50	30		AFEALO
C=CCn1c[nH+]c2cc(C)c(C)cc21	572544	166210041	/nfs/dbraw/zinc/21/00/41/166210041.db2.gz	AVPSYBPUBKCUFO-UHFFFAOYSA-N	1	2	186.258	2.839	50	30		AFEALO
CC(C)(C)/N=C\C=[NH+]/C(C)(C)C	100758218	166342905	/nfs/dbraw/zinc/34/29/05/166342905.db2.gz	HACCVLBYBQLWMC-OXAWKVHCSA-N	1	2	168.284	2.725	50	30		AFEALO
CC(C)(C)/N=C/C=[NH+]/C(C)(C)C	5350806	166342943	/nfs/dbraw/zinc/34/29/43/166342943.db2.gz	HACCVLBYBQLWMC-MKICQXMISA-N	1	2	168.284	2.725	50	30		AFEALO
CC(C)/[NH+]=C/c1cccs1	44122726	171088816	/nfs/dbraw/zinc/08/88/16/171088816.db2.gz	PLGVWWBRXOBPFK-RMKNXTFCSA-N	1	2	153.250	2.575	50	30		AFEALO
Cc1[nH]c2ccc(N=[N+]=[N-])cc2[nH+]1	8385517	343018179	/nfs/dbraw/zinc/01/81/79/343018179.db2.gz	GVAIDMXMUTVEKJ-UHFFFAOYSA-N	1	2	173.179	2.813	50	30	in-vitro	AFEALO
CC[C@H](C)/[NH+]=C/c1ccccc1O	18043879	343047703	/nfs/dbraw/zinc/04/77/03/343047703.db2.gz	CNLBASWVRWLFCV-KWINOFQJSA-N	1	2	177.247	2.610	50	30		AFEALO
CC(C)c1[nH+]c2ccccc2n1CC#N	31936356	343094800	/nfs/dbraw/zinc/09/48/00/343094800.db2.gz	KULAWHHVYHMVIY-UHFFFAOYSA-N	1	2	199.257	2.683	50	30	in-vitro	AFEALO
CC[C@@H](C)/[NH+]=C/c1ccccc1O	17146978	351382391	/nfs/dbraw/zinc/38/23/91/351382391.db2.gz	CNLBASWVRWLFCV-YXYQAXARSA-N	1	2	177.247	2.610	50	30		AFEALO
Oc1ccccc1/C=[NH+]/C1CCCC1	51315031	351556877	/nfs/dbraw/zinc/55/68/77/351556877.db2.gz	DGWQRKLVVLASKY-UKTHLTGXSA-N	1	2	189.258	2.754	50	30		AFEALO
CC[C@@H](C)/[NH+]=C/c1ccccc1OC	95704720	351672109	/nfs/dbraw/zinc/67/21/09/351672109.db2.gz	WNIMEIHDWXWXAK-QQMDNXKGSA-N	1	2	191.274	2.913	50	30		AFEALO