smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)C/C(C)=[NH+]/CCCC/[NH+]=C(/C)CC(C)=O	ZINC000104327384	185969722	/nfs/dbraw/zinc/96/97/22/185969722.db2.gz	UDVOETZXBOGXTH-UKVBVZPVSA-N	2	2	252.358	2.647	40	30		CFEBLP
C(=[NH+]/CCN1CC[NH2+][C@@H]1c1ccccc1)\c1ccccc1	ZINC000019319554	372154644	/nfs/dbraw/zinc/15/46/44/372154644.db2.gz	WXLYTNKFGBSFBI-CMAIMYMYSA-N	2	2	279.387	2.710	40	30		CFEBLP
Cc1ccc(C=CC(=O)C(C[NH+](C)C)C[NH+](C)C)cc1C	ZINC000001584558	371683017	/nfs/dbraw/zinc/68/30/17/371683017.db2.gz	XSDGPKZRENOEDZ-MDZDMXLPSA-N	2	2	288.435	2.625	40	30		CFEBLP
Cc1ccc(C=CC(=O)C(C[NH+](C)C)C[NH+](C)C)cc1C	ZINC000017140406	372129428	/nfs/dbraw/zinc/12/94/28/372129428.db2.gz	XSDGPKZRENOEDZ-KTKRTIGZSA-N	2	2	288.435	2.625	40	30		CFEBLP
C[NH2+]c1ccc2c(c1)S[C@H]1CC(=[N+](C)C)CC[C@@H]1N2	ZINC000504663970	394367027	/nfs/dbraw/zinc/36/70/27/394367027.db2.gz	MRKJUQFZPAERTO-ZFWWWQNUSA-N	2	2	276.429	2.880	40	30		CFEBLP
C#C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2C[NH2+]Cc1cccc(Cl)c1	ZINC000020503760	372240032	/nfs/dbraw/zinc/24/00/32/372240032.db2.gz	SQCRRLLBSBZFMH-YQQAZPJKSA-N	2	2	288.822	2.773	40	30	biogenic,in-vitro	CFEBLP
C#C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2C[NH2+]Cc1cccc(Cl)c1	ZINC000020503760	372240040	/nfs/dbraw/zinc/24/00/40/372240040.db2.gz	SQCRRLLBSBZFMH-YQQAZPJKSA-N	2	2	288.822	2.773	40	30	biogenic,in-vitro	CFEBLP
C=CC[N@H+]1CCCC12CC[NH+](Cc1cccn1C)CC2	ZINC000096159376	375472141	/nfs/dbraw/zinc/47/21/41/375472141.db2.gz	GVJGCKCYRNCBSR-UHFFFAOYSA-N	2	2	273.424	2.642	40	30		CFEBLP
C=CC[N@@H+]1CCCC12CC[NH+](Cc1cccn1C)CC2	ZINC000096159376	375472147	/nfs/dbraw/zinc/47/21/47/375472147.db2.gz	GVJGCKCYRNCBSR-UHFFFAOYSA-N	2	2	273.424	2.642	40	30		CFEBLP
C[NH2+]c1ccc2c(c1)S[C@@H]1CC(=[N+](C)C)CC[C@H]1N2	ZINC000504663969	394366993	/nfs/dbraw/zinc/36/69/93/394366993.db2.gz	MRKJUQFZPAERTO-UKRRQHHQSA-N	2	2	276.429	2.880	40	30		CFEBLP
C[NH2+]c1ccc2c(c1)S[C@@H]1CC(=[N+](C)C)CC[C@@H]1N2	ZINC000504663967	394367099	/nfs/dbraw/zinc/36/70/99/394367099.db2.gz	MRKJUQFZPAERTO-DZGCQCFKSA-N	2	2	276.429	2.880	40	30		CFEBLP
C[NH2+]c1ccc2c(c1)S[C@H]1CC(=[N+](C)C)CC[C@H]1N2	ZINC000504663968	394367038	/nfs/dbraw/zinc/36/70/38/394367038.db2.gz	MRKJUQFZPAERTO-HIFRSBDPSA-N	2	2	276.429	2.880	40	30		CFEBLP