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(C#N)C1CC[NH2+]CC1	215537723	573570976	/nfs/dbraw/zinc/57/09/76/573570976.db2.gz	BWLGAPAJRQQLDL-MRVPVSSYSA-N	1	3	182.223	0.299	50	30		ACEAHO
C=CCCN1CCC([NH3+])CC1	70593205	166167331	/nfs/dbraw/zinc/16/73/31/166167331.db2.gz	QFMVHSCTZLRTEU-UHFFFAOYSA-N	1	3	154.257	0.986	50	30	in-vitro	ACEAHO
C=CCC[C@H](N)C[NH3+]	34762572	166169904	/nfs/dbraw/zinc/16/99/04/166169904.db2.gz	RGCMVVXOZMQXJQ-LURJTMIESA-N	1	3	114.192	0.239	50	30	in-vitro	ACEAHO
C=CCC[C@@H](N)C[NH3+]	34762576	166169996	/nfs/dbraw/zinc/16/99/96/166169996.db2.gz	RGCMVVXOZMQXJQ-ZCFIWIBFSA-N	1	3	114.192	0.239	50	30	in-vitro	ACEAHO
C=CCN1CC[C@@H](C[NH3+])C1	40543302	166179134	/nfs/dbraw/zinc/17/91/34/166179134.db2.gz	SQSLLTYAXASINB-QMMMGPOBSA-N	1	3	140.230	0.453	50	30	in-vitro	ACEAHO
C=CCN1CC[C@H](C[NH3+])C1	40543300	166180478	/nfs/dbraw/zinc/18/04/78/166180478.db2.gz	SQSLLTYAXASINB-MRVPVSSYSA-N	1	3	140.230	0.453	50	30	in-vitro	ACEAHO
CCN(CC)CC#CC[NH3+]	39192942	167163191	/nfs/dbraw/zinc/16/31/91/167163191.db2.gz	IGUGEIWRQTZQPG-UHFFFAOYSA-N	1	3	140.230	0.290	50	30		ACEAHO
CC[NH+](CC)CC#CCN	39192942	167163194	/nfs/dbraw/zinc/16/31/94/167163194.db2.gz	IGUGEIWRQTZQPG-UHFFFAOYSA-N	1	3	140.230	0.290	50	30		ACEAHO
N=C(NC(N)=[NH2+])Nc1cccc(F)c1	19735115	169137885	/nfs/dbraw/zinc/13/78/85/169137885.db2.gz	JXTXELDBSBYACP-UHFFFAOYSA-N	1	3	195.201	0.255	50	30	in-vitro	ACEAHO
NCC#CC[NH+]1CCCCCC1	75172907	169173307	/nfs/dbraw/zinc/17/33/07/169173307.db2.gz	GUBHQQXIKPHEAO-UHFFFAOYSA-N	1	3	166.268	0.825	50	30		ACEAHO
[NH3+]CC#CCN1CCCCC1	39320552	169173569	/nfs/dbraw/zinc/17/35/69/169173569.db2.gz	MJCJEGGELBSCEM-UHFFFAOYSA-N	1	3	152.241	0.434	50	30		ACEAHO
[NH3+]CC#CCN1CCCC1	39192943	169173820	/nfs/dbraw/zinc/17/38/20/169173820.db2.gz	JSKHCXNCPDYNFH-UHFFFAOYSA-N	1	3	138.214	0.044	50	30		ACEAHO
C#CCC[N@@H+]1CCCNCC1	19476253	171034083	/nfs/dbraw/zinc/03/40/83/171034083.db2.gz	PTNJDTCOUAGXJM-UHFFFAOYSA-N	1	3	152.241	0.305	50	30		ACEAHO
C#CCC[N@H+]1CCCNCC1	19476253	171034084	/nfs/dbraw/zinc/03/40/84/171034084.db2.gz	PTNJDTCOUAGXJM-UHFFFAOYSA-N	1	3	152.241	0.305	50	30		ACEAHO
C#CCCN1CCC([NH3+])CC1	36754860	171038572	/nfs/dbraw/zinc/03/85/72/171038572.db2.gz	WUFZNKYXOCYWQI-UHFFFAOYSA-N	1	3	152.241	0.433	50	30	in-vitro	ACEAHO
CN(C)CC#CC[NH+](C)C	1687196	342958886	/nfs/dbraw/zinc/95/88/86/342958886.db2.gz	FFDFQBBNDKGBGI-UHFFFAOYSA-N	1	3	140.230	0.113	50	30		ACEAHO
Cc1cccc(NC(=N)NC(N)=[NH2+])c1	5782223	343008217	/nfs/dbraw/zinc/00/82/17/343008217.db2.gz	CFHPNABTZSOBQJ-UHFFFAOYSA-N	1	3	191.238	0.615	50	30		ACEAHO
CC12CNCC(C)(C[NH2+]C1)C2=NO	32498192	343102378	/nfs/dbraw/zinc/10/23/78/343102378.db2.gz	PMSBRILSFOHSSC-UHFFFAOYSA-N	1	3	183.255	0.036	50	30		ACEAHO
CCC(=[NH2+])NCCCN(C)C	33505855	343105103	/nfs/dbraw/zinc/10/51/03/343105103.db2.gz	OHHGZZZDNFJMPR-UHFFFAOYSA-N	1	3	157.261	0.705	50	30		ACEAHO