smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1(C)CC(=NN=C2CC(C)(C)[NH2+]C(C)(C)C2)CC(C)(C)[NH2+]1	ZINC000000044579	563211763	/nfs/dbraw/zinc/21/17/63/563211763.db2.gz	NTIVBEPWKFQQLC-UHFFFAOYSA-N	2	0	306.498	3.665	50	30		DHEARP
CC1CC[NH+](CC2CC[NH+](Cc3cccc(C#N)c3)CC2)CC1	ZINC000052184361	563786006	/nfs/dbraw/zinc/78/60/06/563786006.db2.gz	IUFWZLBAFSZQRN-UHFFFAOYSA-N	2	0	311.473	3.502	50	30		DHEARP
CC(C)[NH+]1CCC([N@H+](C)Cc2ccccc2C(C)(C)C#N)CC1	ZINC000096480653	563484801	/nfs/dbraw/zinc/48/48/01/563484801.db2.gz	RGLYPTKNUDBRRC-UHFFFAOYSA-N	2	0	313.489	3.792	50	30		DHEARP
Cc1nccn1-c1ccc([C@@H](C)[NH2+]Cc2ccc(C#N)cc2)cc1	ZINC000086279281	563844878	/nfs/dbraw/zinc/84/48/78/563844878.db2.gz	INBLFILQAKYWJA-OAHLLOKOSA-N	2	0	316.408	3.903	50	30		DHEARP
O=[N+](Cc1ccccc1)[C@@H]1CCCC[C@@H]1[N+](=O)Cc1ccccc1	ZINC000100472633	563594197	/nfs/dbraw/zinc/59/41/97/563594197.db2.gz	WBADPGXFPLONRV-WWVHPOBDSA-N	2	0	322.408	3.556	50	30		DHEARP
CCCCCCCCCCCC[NH2+]C[C@H](O)C[N+](C)(C)C	ZINC000100936534	563848720	/nfs/dbraw/zinc/84/87/20/563848720.db2.gz	XOQMJLNNORLOFH-SFHVURJKSA-N	2	0	301.539	3.564	50	30		DHEARP
Cc1nccn1-c1ccc([C@H](C)[NH2+]Cc2ccc(C#N)cc2)cc1	ZINC000086279283	563844887	/nfs/dbraw/zinc/84/48/87/563844887.db2.gz	INBLFILQAKYWJA-HNNXBMFYSA-N	2	0	316.408	3.903	50	30		DHEARP
CC(C)(C#CCCCCC#CC(C)(C)[N+](C)(C)C)[N+](C)(C)C	ZINC000001813690	563841713	/nfs/dbraw/zinc/84/17/13/563841713.db2.gz	FFDUUMRJMDTTQC-UHFFFAOYSA-N	2	0	306.538	3.523	50	30		DHEARP
C=CC[N@@H+](Cc1cccc(OC)c1)CC1CC[NH+](C(C)C)CC1	ZINC000063868163	563822101	/nfs/dbraw/zinc/82/21/01/563822101.db2.gz	KHVXMIIWGQTVJT-UHFFFAOYSA-N	2	0	316.489	3.804	50	30		DHEARP
CCCCCCCCCCCC[NH2+]C[C@@H](O)C[N+](C)(C)C	ZINC000100936539	563848640	/nfs/dbraw/zinc/84/86/40/563848640.db2.gz	XOQMJLNNORLOFH-GOSISDBHSA-N	2	0	301.539	3.564	50	30		DHEARP
Cc1nccn1-c1ccc([C@H](C)[NH2+]Cc2cc(C#N)cs2)cc1	ZINC000086279085	563844848	/nfs/dbraw/zinc/84/48/48/563844848.db2.gz	UQPUTEKMQPRLCS-ZDUSSCGKSA-N	2	0	322.437	3.965	50	30		DHEARP
O=[N+](Cc1ccccc1)[C@@H]1CCCC[C@@H]1[N+](=O)Cc1ccccc1	ZINC000002273520	563921122	/nfs/dbraw/zinc/92/11/22/563921122.db2.gz	WBADPGXFPLONRV-FZXNRTHUSA-N	2	0	322.408	3.556	50	30		DHEARP
CC1CCC([NH+]2CCC([N@H+](C)CCCSCC#N)CC2)CC1	ZINC000078953652	563930160	/nfs/dbraw/zinc/93/01/60/563930160.db2.gz	ITOHKBUYYPLVRW-UHFFFAOYSA-N	2	0	323.550	3.608	50	30		DHEARP
C=CCN1CCC([NH2+][C@@H]2C[C@H](C)Sc3sccc32)CC1	ZINC000089497035	563887765	/nfs/dbraw/zinc/88/77/65/563887765.db2.gz	BZUIWWYJIQNQCJ-SWLSCSKDSA-N	2	0	308.516	3.914	50	30		DHEARP
O=[N+](Cc1ccccc1)[C@@H]1CCCC[C@@H]1[N+](=O)Cc1ccccc1	ZINC000002273519	563921168	/nfs/dbraw/zinc/92/11/68/563921168.db2.gz	WBADPGXFPLONRV-GGFKQOJCSA-N	2	0	322.408	3.556	50	30		DHEARP
C[NH+](C)/C=C/C=C/C=C1\CCC/C(=C\C=C\C=C\[NH+](C)C)C1=O	ZINC000038167869	563596344	/nfs/dbraw/zinc/59/63/44/563596344.db2.gz	PNSKXRVMCVFMQJ-VPWHXOBQSA-N	2	0	312.457	3.855	50	30		DHEARP
Cc1nccn1-c1ccc([C@@H](C)[NH2+]Cc2cc(C#N)cs2)cc1	ZINC000086279083	563844795	/nfs/dbraw/zinc/84/47/95/563844795.db2.gz	UQPUTEKMQPRLCS-CYBMUJFWSA-N	2	0	322.437	3.965	50	30		DHEARP
O=[N+](Cc1ccccc1)[C@@H]1CCCC[C@@H]1[N+](=O)Cc1ccccc1	ZINC000100472632	563594073	/nfs/dbraw/zinc/59/40/73/563594073.db2.gz	WBADPGXFPLONRV-CDTFJHHKSA-N	2	0	322.408	3.556	50	30		DHEARP
CN(C)C=[NH+]c1ccc(CCc2ccc([NH+]=CN(C)C)cc2)cc1	ZINC000245240735	256606241	/nfs/dbraw/zinc/60/62/41/256606241.db2.gz	SDRREGTVDWQBAI-UHFFFAOYSA-N	2	0	322.456	3.915	50	30		DHEARP
CN(C)C=[NH+]c1ccccc1CCc1ccccc1[NH+]=CN(C)C	ZINC000245239917	563780570	/nfs/dbraw/zinc/78/05/70/563780570.db2.gz	NGZRSVBRWXNFHL-UHFFFAOYSA-N	2	0	322.456	3.915	50	30		DHEARP
C=CCN1CCC([NH2+][C@H]2C[C@H](C)Sc3sccc32)CC1	ZINC000089497034	563887795	/nfs/dbraw/zinc/88/77/95/563887795.db2.gz	BZUIWWYJIQNQCJ-WFASDCNBSA-N	2	0	308.516	3.914	50	30		DHEARP