smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N=C(N=O)C1=CC[NH+](CC#CC[N@@H+]2C=CC(C(=N)N=O)=CC2)C=C1	ZINC000038203592	352297849	/nfs/dbraw/zinc/29/78/49/352297849.db2.gz	DYFHCGHHCNPAAA-UHFFFAOYSA-N	2	2	324.344	1.549	40	30		DDEBLP
N=C(N=O)C1=CC[NH+](CC#CC[N@H+]2C=CC(C(=N)N=O)=CC2)C=C1	ZINC000038203592	352297852	/nfs/dbraw/zinc/29/78/52/352297852.db2.gz	DYFHCGHHCNPAAA-UHFFFAOYSA-N	2	2	324.344	1.549	40	30		DDEBLP
C[NH+](C)C[C@@H]1Cn2cc[nH+]c2CN(Cc2cccc(C#N)c2)C1	ZINC000096188206	407245747	/nfs/dbraw/zinc/24/57/47/407245747.db2.gz	VZVDQYLEKKBZMP-KRWDZBQOSA-N	2	2	309.417	1.948	40	30		DDEBLP
C[NH+](C)CC(C[NH+](C)C)C(=O)C=Cc1ccc2c(c1)OCO2	ZINC000031960595	406945081	/nfs/dbraw/zinc/94/50/81/406945081.db2.gz	AKSYZSURTYBMGJ-ALCCZGGFSA-N	2	2	304.390	1.737	40	30		DDEBLP
C=CC[NH+](C)C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)NC(C)C	ZINC000067870676	407287995	/nfs/dbraw/zinc/28/79/95/407287995.db2.gz	YKUXIXKPTKHWLS-HRCADAONSA-N	2	2	308.470	1.522	40	30	biogenic,in-vitro	DDEBLP
C=CC[NH+](C)C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)NC(C)C	ZINC000067870676	407287996	/nfs/dbraw/zinc/28/79/96/407287996.db2.gz	YKUXIXKPTKHWLS-HRCADAONSA-N	2	2	308.470	1.522	40	30	biogenic,in-vitro	DDEBLP
C=CC[N@@H+](C)C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=O)NC(C)C	ZINC000067870676	407287997	/nfs/dbraw/zinc/28/79/97/407287997.db2.gz	YKUXIXKPTKHWLS-HRCADAONSA-N	2	2	308.470	1.522	40	30	biogenic,in-vitro	DDEBLP
C=CC[N@H+](C)C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=O)NC(C)C	ZINC000067870676	407287998	/nfs/dbraw/zinc/28/79/98/407287998.db2.gz	YKUXIXKPTKHWLS-HRCADAONSA-N	2	2	308.470	1.522	40	30	biogenic,in-vitro	DDEBLP
C[N@@H+]1CCc2c(C#N)c(NC(=O)C[NH+]3CCCC3)sc2C1	ZINC000408580873	418810151	/nfs/dbraw/zinc/81/01/51/418810151.db2.gz	FBWQASQYKNTXHC-UHFFFAOYSA-N	2	2	304.419	1.642	40	30		DDEBLP
C[N@H+]1CCc2c(C#N)c(NC(=O)C[NH+]3CCCC3)sc2C1	ZINC000408580873	418810153	/nfs/dbraw/zinc/81/01/53/418810153.db2.gz	FBWQASQYKNTXHC-UHFFFAOYSA-N	2	2	304.419	1.642	40	30		DDEBLP
C[NH+](C)C[C@H]1Cn2cc[nH+]c2CN(Cc2cccc(C#N)c2)C1	ZINC000096188209	289218896	/nfs/dbraw/zinc/21/88/96/289218896.db2.gz	VZVDQYLEKKBZMP-QGZVFWFLSA-N	2	2	309.417	1.948	40	30		DDEBLP
C#CC[N@@H+](C)C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccco1	ZINC000020503924	406887397	/nfs/dbraw/zinc/88/73/97/406887397.db2.gz	KUDMWTFYUBEIPE-HRCADAONSA-N	2	2	315.417	1.285	40	30	biogenic,in-vitro	DDEBLP
C#CC[N@H+](C)C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccco1	ZINC000020503924	406887398	/nfs/dbraw/zinc/88/73/98/406887398.db2.gz	KUDMWTFYUBEIPE-HRCADAONSA-N	2	2	315.417	1.285	40	30	biogenic,in-vitro	DDEBLP
C#CC[NH+](C)C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccco1	ZINC000020503924	406887399	/nfs/dbraw/zinc/88/73/99/406887399.db2.gz	KUDMWTFYUBEIPE-HRCADAONSA-N	2	2	315.417	1.285	40	30	biogenic,in-vitro	DDEBLP
C=CCOc1ccc(C[NH2+]CC[NH2+]C[C@@H](C)O)cc1OCC	ZINC000022075897	182307689	/nfs/dbraw/zinc/30/76/89/182307689.db2.gz	QUAHIYCWLDWQRO-CQSZACIVSA-N	2	2	308.422	1.710	40	30		DDEBLP
C=CCOc1ccc(C[NH2+]CC[NH2+]C[C@H](C)O)cc1OCC	ZINC000022075899	182307827	/nfs/dbraw/zinc/30/78/27/182307827.db2.gz	QUAHIYCWLDWQRO-AWEZNQCLSA-N	2	2	308.422	1.710	40	30		DDEBLP
C[NH+](C)C[C@@H]1Cn2cc[nH+]c2CN(C(=O)c2ccc(C#N)cc2)C1	ZINC000096188260	289203350	/nfs/dbraw/zinc/20/33/50/289203350.db2.gz	YOYRSSAMGLFVKM-OAHLLOKOSA-N	2	2	323.400	1.589	40	30		DDEBLP
C[NH+](C)Cc1cnc2n1CC[N@@H+](Cc1cccc(C#N)c1)CC2	ZINC000096196786	407246801	/nfs/dbraw/zinc/24/68/01/407246801.db2.gz	FGNUVKLCDVZRIA-UHFFFAOYSA-N	2	2	309.417	1.875	40	30		DDEBLP
C[NH+](C)Cc1cnc2n1CC[N@H+](Cc1cccc(C#N)c1)CC2	ZINC000096196786	407246802	/nfs/dbraw/zinc/24/68/02/407246802.db2.gz	FGNUVKLCDVZRIA-UHFFFAOYSA-N	2	2	309.417	1.875	40	30		DDEBLP
N#Cc1c(N)cc(N)[nH+]c1N1CC[NH+](Cc2ccccc2)CC1	ZINC000044018797	352379066	/nfs/dbraw/zinc/37/90/66/352379066.db2.gz	CCTHUYRKZSWOJZ-UHFFFAOYSA-N	2	2	308.389	1.440	40	30		DDEBLP
CC(=O)Cn1c(N)[n+](CC[NH+]2CCCCC2)c2ccccc21	ZINC000003121432	276942753	/nfs/dbraw/zinc/94/27/53/276942753.db2.gz	ASFSKLCPAUTFMM-UHFFFAOYSA-O	2	2	301.414	1.586	40	30		DDEBLP
C[NH+](C)C[C@H]1Cn2cc[nH+]c2CN(C(=O)c2ccc(C#N)cc2)C1	ZINC000096188261	407245714	/nfs/dbraw/zinc/24/57/14/407245714.db2.gz	YOYRSSAMGLFVKM-HNNXBMFYSA-N	2	2	323.400	1.589	40	30		DDEBLP
C[NH+](C)CC(C[NH+](C)C)C(=O)C=Cc1ccc2c(c1)OCO2	ZINC000001582570	406672752	/nfs/dbraw/zinc/67/27/52/406672752.db2.gz	AKSYZSURTYBMGJ-FNORWQNLSA-N	2	2	304.390	1.737	40	30		DDEBLP