smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N+](C)(C)CC/C=C1\c2ccccc2CSc2ccccc21	ZINC000002193158	180914430	/nfs/dbraw/zinc/91/44/30/180914430.db2.gz	MJHKVNYPSBHJGK-LDADJPATSA-N	1	0	310.486	4.820	50	5		DJBARO
C[N+](C)(C)CC/C=C1/c2ccccc2CSc2ccccc21	ZINC000002193159	563301665	/nfs/dbraw/zinc/30/16/65/563301665.db2.gz	MJHKVNYPSBHJGK-PDGQHHTCSA-N	1	0	310.486	4.820	50	5		DJBARO
CC(C)(C[N+](C)(C)C)[C@@H]1O[C@H]2CCCC[C@@H]2C2=C1CCCC2	ZINC000004061023	181067903	/nfs/dbraw/zinc/06/79/03/181067903.db2.gz	XUHCPTZAIMAKDK-NZSAHSFTSA-N	1	0	306.514	4.547	50	5	biogenic	DJBARO
CC(C)(C[N+](C)(C)C)[C@@H]1O[C@H]2CCCC[C@H]2C2=C1CCCC2	ZINC000004061020	181068325	/nfs/dbraw/zinc/06/83/25/181068325.db2.gz	XUHCPTZAIMAKDK-YTQUADARSA-N	1	0	306.514	4.547	50	5	biogenic	DJBARO
C[N+]1(C[C@H](C(=O)c2ccccc2)c2ccccc2)CCCCCC1	ZINC000004752027	181148486	/nfs/dbraw/zinc/14/84/86/181148486.db2.gz	RIAQEAMJXCWHEK-NRFANRHFSA-N	1	0	322.472	4.674	50	5		DJBARO
Cc1[nH]c2c3ccccc3ccc2c(=O)c1C[NH+]1CCC(C)CC1	ZINC000008700862	563349077	/nfs/dbraw/zinc/34/90/77/563349077.db2.gz	KAXAKWSGWKUSRN-UHFFFAOYSA-N	1	0	320.436	4.634	50	5		DJBARO
COCCC[NH2+]Cc1c2ccccc2c(Cl)c2ccccc21	ZINC000008403069	563948390	/nfs/dbraw/zinc/94/83/90/563948390.db2.gz	SDXYDSPQQCHHOD-UHFFFAOYSA-N	1	0	313.828	4.773	50	5		DJBARO
Cc1[nH]c2c3ccccc3ccc2c(=O)c1C[N@H+]1CCCC[C@H]1C	ZINC000008691926	563949698	/nfs/dbraw/zinc/94/96/98/563949698.db2.gz	MBOWWKLFHMCHCT-CQSZACIVSA-N	1	0	320.436	4.776	50	5		DJBARO
CC[C@@H]1CCCC[N@@H+]1Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1	ZINC000004985377	181184580	/nfs/dbraw/zinc/18/45/80/181184580.db2.gz	IVDPYEQPYPJCRD-OAHLLOKOSA-N	1	0	314.385	4.619	50	5		DJBARO
Cc1ccc(C[NH2+][C@@H](C)c2ccc3c(c2)CCCC3)cc1[N+](=O)[O-]	ZINC000061028338	184159644	/nfs/dbraw/zinc/15/96/44/184159644.db2.gz	WLJGUHDQIDKJSL-HNNXBMFYSA-N	1	0	324.424	4.633	50	5		DJBARO
CCC[N@H+](CCO)Cc1ccc2ccc3cccc4ccc1c2c34	ZINC000001227995	563279981	/nfs/dbraw/zinc/27/99/81/563279981.db2.gz	VCDWFEKYNNDMOR-UHFFFAOYSA-N	1	0	317.432	4.788	50	5		DJBARO
CCC[N@+]1(C)CCc2c(c3ccccc3n2Cc2ccccc2)C1	ZINC000252441154	563914931	/nfs/dbraw/zinc/91/49/31/563914931.db2.gz	IPIIRIDTLMGTCC-XMMPIXPASA-N	1	0	319.472	4.602	50	5		DJBARO
CC(C)(C[N+](C)(C)C)[C@@H]1O[C@@H]2CCCC[C@H]2C2=C1CCCC2	ZINC000247693415	256608734	/nfs/dbraw/zinc/60/87/34/256608734.db2.gz	XUHCPTZAIMAKDK-QXAKKESOSA-N	1	0	306.514	4.547	50	5	biogenic	DJBARO
O=[N+]([O-])c1ccc(-c2ccc(C[NH2+]Cc3ccccc3)s2)cc1	ZINC000237989686	257237869	/nfs/dbraw/zinc/23/78/69/257237869.db2.gz	NRUCCJFWDLRYQT-UHFFFAOYSA-N	1	0	324.405	4.613	50	5		DJBARO
CCCCC[N@+](C)(CCC)[C@H](C)[C@@H](OC(C)=O)c1ccccc1	ZINC000245309133	563881702	/nfs/dbraw/zinc/88/17/02/563881702.db2.gz	BOEMESBZYXNQRJ-UIFIKXQLSA-N	1	0	320.497	4.726	50	5		DJBARO
C[C@@H](c1cc2ccccc2o1)[N@H+](C)Cc1ccc([N+](=O)[O-])cc1	ZINC000036753867	563903958	/nfs/dbraw/zinc/90/39/58/563903958.db2.gz	IASBMPBMWUVNSZ-ZDUSSCGKSA-N	1	0	310.353	4.534	50	5		DJBARO
Cc1c2ccccc2oc1[C@H](C)[NH2+]Cc1ccc(C)c([N+](=O)[O-])c1	ZINC000084190203	563824695	/nfs/dbraw/zinc/82/46/95/563824695.db2.gz	CNNVFYQYVOBXGM-AWEZNQCLSA-N	1	0	324.380	4.809	50	5		DJBARO
Cc1ccc(C[NH2+][C@H](C)c2ccc3c(c2)CCCC3)cc1[N+](=O)[O-]	ZINC000170085800	563903689	/nfs/dbraw/zinc/90/36/89/563903689.db2.gz	WLJGUHDQIDKJSL-OAHLLOKOSA-N	1	0	324.424	4.633	50	5		DJBARO
O[C@H]1CCC[N@H+](Cc2ccc3ccc4cccc5ccc2c3c45)C1	ZINC000004988889	181185976	/nfs/dbraw/zinc/18/59/76/181185976.db2.gz	QFTFZZJYAPSZFF-IBGZPJMESA-N	1	0	315.416	4.541	50	5		DJBARO
C[C@H]1[NH2+]C2(CCCCC2)CC(C)(C)c2ccc([N+](=O)[O-])cc21	ZINC000005061747	181199312	/nfs/dbraw/zinc/19/93/12/181199312.db2.gz	XKSQGQGKKOAURA-CYBMUJFWSA-N	1	0	302.418	4.630	50	5		DJBARO
Cn1c2ccccc2c(C[N+](C)(C)C)c1-c1ccc(Cl)cc1	ZINC000009614612	563957125	/nfs/dbraw/zinc/95/71/25/563957125.db2.gz	RMQINKIWOHFIEY-UHFFFAOYSA-N	1	0	313.852	4.705	50	5		DJBARO
CC(C)[N@@+]1(C)CCc2c(c3ccccc3n2Cc2ccccc2)C1	ZINC000247636747	563531669	/nfs/dbraw/zinc/53/16/69/563531669.db2.gz	DZUCQBYWBBOHDD-DEOSSOPVSA-N	1	0	319.472	4.601	50	5		DJBARO
CC[C@H]1CCCC[N@@H+]1Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1	ZINC000004985381	181184166	/nfs/dbraw/zinc/18/41/66/181184166.db2.gz	IVDPYEQPYPJCRD-HNNXBMFYSA-N	1	0	314.385	4.619	50	5		DJBARO
C[C@@H]1[NH2+]C2(CCCCC2)CC(C)(C)c2ccc([N+](=O)[O-])cc21	ZINC000005061748	181199378	/nfs/dbraw/zinc/19/93/78/181199378.db2.gz	XKSQGQGKKOAURA-ZDUSSCGKSA-N	1	0	302.418	4.630	50	5		DJBARO
CCCCC[N@+](C)(CCC)[C@@H](C)[C@@H](OC(C)=O)c1ccccc1	ZINC000245309134	256607025	/nfs/dbraw/zinc/60/70/25/256607025.db2.gz	BOEMESBZYXNQRJ-WMQCIHAUSA-N	1	0	320.497	4.726	50	5		DJBARO
Cc1c2ccccc2oc1[C@@H](C)[NH2+]Cc1ccc(C)c([N+](=O)[O-])c1	ZINC000084190205	563824899	/nfs/dbraw/zinc/82/48/99/563824899.db2.gz	CNNVFYQYVOBXGM-CQSZACIVSA-N	1	0	324.380	4.809	50	5		DJBARO
C[C@H](c1cc2ccccc2o1)[N@H+](C)Cc1ccc([N+](=O)[O-])cc1	ZINC000036753869	563904020	/nfs/dbraw/zinc/90/40/20/563904020.db2.gz	IASBMPBMWUVNSZ-CYBMUJFWSA-N	1	0	310.353	4.534	50	5		DJBARO
O=c1cc(C[NH2+]CC2CCCCC2)c2c(ccc3ccccc32)o1	ZINC000008232850	563947313	/nfs/dbraw/zinc/94/73/13/563947313.db2.gz	NPIHKRVAMPCKBH-UHFFFAOYSA-N	1	0	321.420	4.616	50	5		DJBARO
Cc1[nH]c2c3ccccc3ccc2c(=O)c1C[N@H+]1CCCC[C@@H]1C	ZINC000008691925	563949786	/nfs/dbraw/zinc/94/97/86/563949786.db2.gz	MBOWWKLFHMCHCT-AWEZNQCLSA-N	1	0	320.436	4.776	50	5		DJBARO
C[N+]1(C[C@@H](C(=O)c2ccccc2)c2ccccc2)CCCCCC1	ZINC000001250796	180851307	/nfs/dbraw/zinc/85/13/07/180851307.db2.gz	RIAQEAMJXCWHEK-OAQYLSRUSA-N	1	0	322.472	4.674	50	5		DJBARO
O[C@@H]1CCC[N@H+](Cc2ccc3ccc4cccc5ccc2c3c45)C1	ZINC000004988890	181185994	/nfs/dbraw/zinc/18/59/94/181185994.db2.gz	QFTFZZJYAPSZFF-LJQANCHMSA-N	1	0	315.416	4.541	50	5		DJBARO
CN1CCC([N@H+](C)Cc2c3ccccc3cc3ccccc32)CC1	ZINC000042465335	183273827	/nfs/dbraw/zinc/27/38/27/183273827.db2.gz	AIFAUFSFOBKZND-UHFFFAOYSA-N	1	0	318.464	4.519	50	5		DJBARO
C[NH+](C)CCn1c2ccccc2c2ccc3nc(Cl)ccc3c21	ZINC000033902064	563616331	/nfs/dbraw/zinc/61/63/31/563616331.db2.gz	TXLITCMTVMLYNV-UHFFFAOYSA-N	1	0	323.827	4.558	50	5		DJBARO
CC(=O)OCCCCCCCCCCC[N+]1(C)CCCCC1	ZINC000004184319	181082786	/nfs/dbraw/zinc/08/27/86/181082786.db2.gz	BKKVJHMSMTUHBA-UHFFFAOYSA-N	1	0	312.518	4.691	50	5		DJBARO
C[NH+](C)/C=C/C=C/C=C1\c2ccccc2-c2ccc([N+](=O)[O-])cc21	ZINC000063591210	563837115	/nfs/dbraw/zinc/83/71/15/563837115.db2.gz	BJHYBWMLBMHUNG-PAHYICCGSA-N	1	0	318.376	4.638	50	5		DJBARO
CN(C)c1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1	ZINC000003898930	181054378	/nfs/dbraw/zinc/05/43/78/181054378.db2.gz	JLKXFJYJQIIJHO-UHFFFAOYSA-N	1	0	313.424	4.551	50	5		DJBARO
CCOc1ccc2[nH+]c(C)cc(Nc3cccc([N+](=O)[O-])c3)c2c1	ZINC000006418676	181339818	/nfs/dbraw/zinc/33/98/18/181339818.db2.gz	JFIRKCGRMORWHA-UHFFFAOYSA-N	1	0	323.352	4.594	50	5		DJBARO
CCC[N@@+]1(C)CCc2c(c3ccccc3n2Cc2ccccc2)C1	ZINC000252441153	563914990	/nfs/dbraw/zinc/91/49/90/563914990.db2.gz	IPIIRIDTLMGTCC-DEOSSOPVSA-N	1	0	319.472	4.602	50	5		DJBARO
CC(C)(C[N+](C)(C)C)[C@@H]1O[C@@H]2CCCC[C@@H]2C2=C1CCCC2	ZINC000012662345	563809249	/nfs/dbraw/zinc/80/92/49/563809249.db2.gz	XUHCPTZAIMAKDK-BHIYHBOVSA-N	1	0	306.514	4.547	50	5	biogenic	DJBARO
CC[N+]12CCC(CC1)C(=C(c1ccccc1)c1ccccc1)C2	ZINC000001310386	180854803	/nfs/dbraw/zinc/85/48/03/180854803.db2.gz	HPKAPRNPJWJSDT-UHFFFAOYSA-N	1	0	304.457	4.749	50	5		DJBARO
Cc1[nH]c2c3ccccc3ccc2c(=O)c1C[NH+]1CCCCCC1	ZINC000008700866	563949741	/nfs/dbraw/zinc/94/97/41/563949741.db2.gz	SDJXITOWLNVQQU-UHFFFAOYSA-N	1	0	320.436	4.778	50	5		DJBARO
CCCCC[N@+](C)(CCC)[C@H](C)[C@H](OC(C)=O)c1ccccc1	ZINC000245309132	563881532	/nfs/dbraw/zinc/88/15/32/563881532.db2.gz	BOEMESBZYXNQRJ-QMMLZNLJSA-N	1	0	320.497	4.726	50	5		DJBARO
OC1CC[NH+](Cc2ccc3ccc4cccc5ccc2c3c45)CC1	ZINC000004988859	181185901	/nfs/dbraw/zinc/18/59/01/181185901.db2.gz	MJVIHRYPPLKBHV-UHFFFAOYSA-N	1	0	315.416	4.541	50	5		DJBARO
CCCCC[N@+](C)(CCC)[C@@H](C)[C@H](OC(C)=O)c1ccccc1	ZINC000245309135	563881600	/nfs/dbraw/zinc/88/16/00/563881600.db2.gz	BOEMESBZYXNQRJ-YYWHXJBOSA-N	1	0	320.497	4.726	50	5		DJBARO
CN(C)CC[N@H+](C)Cc1ccc2ccc3cccc4ccc1c2c34	ZINC000022586622	563418928	/nfs/dbraw/zinc/41/89/28/563418928.db2.gz	AQWFSSMICLZQOA-UHFFFAOYSA-N	1	0	316.448	4.577	50	5		DJBARO
CC(C)[N@+]1(C)CCc2c(c3ccccc3n2Cc2ccccc2)C1	ZINC000247636752	563531481	/nfs/dbraw/zinc/53/14/81/563531481.db2.gz	DZUCQBYWBBOHDD-XMMPIXPASA-N	1	0	319.472	4.601	50	5		DJBARO
C[N+](C)(C)CCCC12CCC(c3ccccc31)c1ccccc12	ZINC000075270670	563862377	/nfs/dbraw/zinc/86/23/77/563862377.db2.gz	NXWKJJXDQMZXFC-UHFFFAOYSA-N	1	0	306.473	4.698	50	5		DJBARO
CCCCCCC1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000096026831	563935035	/nfs/dbraw/zinc/93/50/35/563935035.db2.gz	RONVKVYGEWLDTE-UHFFFAOYSA-N	1	0	304.434	4.777	50	5		DJBARO