smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)(C)C(=O)C[N+]1(C)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000035324683	717125164	/nfs/dbraw/zinc/12/51/64/717125164.db2.gz	XGZBYKQDOKYZIP-RBQQCVMASA-O	1	0	420.577	3.790	1	30		HHEFRO
C=CC[N+](C)(C)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](c1ccccc1)C=C[C@H]2c1ccccc1	ZINC000013572104	717108566	/nfs/dbraw/zinc/10/85/66/717108566.db2.gz	RITVWLKAXUJITM-NDBXHCKUSA-N	1	0	415.557	3.987	1	30		HHEFRO
CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CC[NH+](C)CC3)cc2)c1	ZINC000001908121	132248531	/nfs/dbraw/zinc/24/85/31/132248531.db2.gz	YGUVOOUQYJTATD-XMMPIXPASA-N	1	0	404.558	3.875	1	30		HHEFRO
COC1=C(OC)C(=O)C(CCCCCCCCCC[N+]2(C)CCOCC2)=C(C)C1=O	ZINC000095582527	717139311	/nfs/dbraw/zinc/13/93/11/717139311.db2.gz	IQSWUAKXSOPNKW-UHFFFAOYSA-N	1	0	422.586	3.947	1	30		HHEFRO
C=C(C1CCCCC1)[C@@H]1C[C@H]2[C@H](CC[C@@]2(O)CCNC(=[NH2+])NC)[C@@]2(O)CC=C[C@@H]1C2	ZINC000085549787	291246823	/nfs/dbraw/zinc/24/68/23/291246823.db2.gz	RIKBVNWYYIGJCA-ODLCKXIXSA-N	1	0	415.622	3.731	1	30	biogenic,in-vitro	HHEFRO
CC(C)(C)C(=O)C[N@+]1(C)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000253686539	717167728	/nfs/dbraw/zinc/16/77/28/717167728.db2.gz	XGZBYKQDOKYZIP-KPURRNSFSA-O	1	0	420.577	3.790	1	30		HHEFRO
CC1(C)O[C@@]23CC[C@@H]1[C@]([NH3+])(CCO)[C@H]2C#CCc1cc(O)ccc1C[C@@H]1CCC[C@H]3C1	ZINC000085543155	291248660	/nfs/dbraw/zinc/24/86/60/291248660.db2.gz	CQNJCYWDUORDNM-WKKXEVLTSA-N	1	0	423.597	3.954	1	30	biogenic,in-vitro	HHEFRO
C#CC[N@@H+](CCCC[NH+]1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc(O)cc2C1	ZINC000013438615	581094339	/nfs/dbraw/zinc/09/43/39/581094339.db2.gz	LXFPKJLLIWPMEU-AREMUKBSSA-N	1	0	417.597	3.787	1	30		HHEFRO
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(C[N+](C)(C)C)c2)ccc1O	ZINC000096924020	717141596	/nfs/dbraw/zinc/14/15/96/717141596.db2.gz	HXHSYMOTIFWGCZ-UHFFFAOYSA-O	1	0	410.490	3.568	1	30		HHEFRO
CC1(C)[C@H]2CC3=C(CCCCNC(N)=[NH2+])C(=O)C[C@]31[C@H](C1CCCC1)[C@@H](CO)C2	ZINC000085549630	291248683	/nfs/dbraw/zinc/24/86/83/291248683.db2.gz	UWOGDYITSPMEPH-TYQZJNGASA-N	1	0	401.595	3.551	1	30	biogenic,in-vitro	HHEFRO
CC(C)(C)C(=O)C[N@@+]1(C)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000253686552	717168043	/nfs/dbraw/zinc/16/80/43/717168043.db2.gz	XGZBYKQDOKYZIP-ZTOMLWHTSA-O	1	0	420.577	3.790	1	30		HHEFRO
C#CC[N@@H+](CCCC[NH+]1CCN(c2ccccc2)CC1)[C@H]1CCc2ccc(O)cc2C1	ZINC000013438618	581094265	/nfs/dbraw/zinc/09/42/65/581094265.db2.gz	LXFPKJLLIWPMEU-SANMLTNESA-N	1	0	417.597	3.787	1	30		HHEFRO
C=CC[N+](C)(C)CCN1C(=O)[C@H]2[C@H](C1=O)[C@@H](c1ccccc1)C=C[C@@H]2c1ccccc1	ZINC000169293171	717154978	/nfs/dbraw/zinc/15/49/78/717154978.db2.gz	RITVWLKAXUJITM-ZGFBMJKBSA-N	1	0	415.557	3.987	1	30		HHEFRO
CCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCOc1ccccc1	ZINC000081996851	717135211	/nfs/dbraw/zinc/13/52/11/717135211.db2.gz	CHKAXDCTTDUZOK-OAQYLSRUSA-N	1	0	408.559	3.977	1	30		HHEFRO
CCOC(=O)/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)N(C)C1CC[NH+](C)CC1	ZINC000025326283	520395679	/nfs/dbraw/zinc/39/56/79/520395679.db2.gz	UPFGXAHVLZZXMX-LFVJCYFKSA-N	1	0	420.863	3.673	3	30		HHEFRO
CC1(C)[C@H]2CC3=C(CCC[C@H]4CC[NH+]=C(N)N4)C(=O)C[C@]31[C@H](CCCCO)CC2	ZINC000085549597	291248686	/nfs/dbraw/zinc/24/86/86/291248686.db2.gz	IOFZYENMUYBIEY-SXTKOZQMSA-N	1	0	401.595	3.708	1	30	biogenic,in-vitro	HHEFRO
O=C(/C=C/c1ccc(C[N@H+](CCc2c[nH]c3ccccc23)C2CCOCC2)cc1)NO	ZINC000013528204	581101751	/nfs/dbraw/zinc/10/17/51/581101751.db2.gz	UYCGYJBWLFVKGB-MDZDMXLPSA-N	1	0	419.525	3.910	1	30		HHEFRO
C[N+](C)(C)[C@@H](Cc1c[nH]c2c1cccc2O)C(=O)N/C=C/c1c[nH]c2ccccc12	ZINC000013431163	717107942	/nfs/dbraw/zinc/10/79/42/717107942.db2.gz	SZDQXSDDXDLVGV-VIOKTNGOSA-O	1	0	403.506	3.759	1	30		HHEFRO
Cn1ccc2c3nc4ccc(Br)cc4c4c3c(c(=O)c-2c1)[N+](C)(C)CC4=O	ZINC000014650145	717110601	/nfs/dbraw/zinc/11/06/01/717110601.db2.gz	COOQOWCGRODWBP-UHFFFAOYSA-O	1	0	424.298	3.597	1	30		HHEFRO
CCOC(=O)C1=C(c2ccccc2)c2ccc(OCc3ccccn3)cc2C1[N+](C)=O	ZINC000100072964	581098311	/nfs/dbraw/zinc/09/83/11/581098311.db2.gz	DQONEIMWVVMFBU-SOYKGTTHSA-N	1	0	414.461	3.968	1	30		HHEFRO
CC(C)(C)C(=O)C[N+]1(C)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000035324686	717125360	/nfs/dbraw/zinc/12/53/60/717125360.db2.gz	XGZBYKQDOKYZIP-DMDVIOLWSA-O	1	0	420.577	3.790	1	30		HHEFRO
C=C(C)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](O)(CCNC(=[NH2+])NCCc3ccccc3)[C@H]2C1	ZINC000085549871	291246543	/nfs/dbraw/zinc/24/65/43/291246543.db2.gz	KKFBJRRYGPMCCX-XJBUMPMFSA-N	1	0	413.606	3.618	1	30	biogenic,in-vitro	HHEFRO
C=CC[N+](C)(C)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](c1ccccc1)C=C[C@@H]2c1ccccc1	ZINC000005881496	717102724	/nfs/dbraw/zinc/10/27/24/717102724.db2.gz	RITVWLKAXUJITM-NGSHPTGOSA-N	1	0	415.557	3.987	1	30		HHEFRO
CC[NH+](CC)[C@](C)(C#Cc1ncnc2cc(OC)c(OC)cc12)Cc1ccncc1	ZINC000028951213	581095236	/nfs/dbraw/zinc/09/52/36/581095236.db2.gz	DGAQPFVWIZGGAT-XMMPIXPASA-N	1	0	404.514	3.737	1	30		HHEFRO
C=CC[N+](C)(C)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1	ZINC000013572110	717108450	/nfs/dbraw/zinc/10/84/50/717108450.db2.gz	RITVWLKAXUJITM-QORCZRPOSA-N	1	0	415.557	3.987	1	30		HHEFRO
CCCCCCCC(=O)c1ncc(CCCS(=O)(=O)CCC[N+](C)(C)C)o1	ZINC000073219721	717134428	/nfs/dbraw/zinc/13/44/28/717134428.db2.gz	BIICUNMXHNYCOY-UHFFFAOYSA-N	1	0	401.593	3.662	1	30		HHEFRO
C=CC[N+](C)(C)CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](c1ccccc1)C=C[C@@H]2c1ccccc1	ZINC000103230702	717146218	/nfs/dbraw/zinc/14/62/18/717146218.db2.gz	RITVWLKAXUJITM-OQQNJPJOSA-N	1	0	415.557	3.987	1	30		HHEFRO
CC(C)(C)C(=O)C[N@+]1(C)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000253686547	717167831	/nfs/dbraw/zinc/16/78/31/717167831.db2.gz	XGZBYKQDOKYZIP-PZGXJGMVSA-O	1	0	420.577	3.790	1	30		HHEFRO
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H]([NH3+])C=O)[C@@H]1CCC[C@@H]([C@H](O)CCCO)C1	ZINC000085544878	291246791	/nfs/dbraw/zinc/24/67/91/291246791.db2.gz	PJPMWSOGDJOBPG-UWQKLZMVSA-N	1	0	403.607	3.697	1	30	biogenic,in-vitro	HHEFRO
CC[NH+](CC)[C@@](C)(C#Cc1ncnc2cc(OC)c(OC)cc12)Cc1ccncc1	ZINC000028951215	581095244	/nfs/dbraw/zinc/09/52/44/581095244.db2.gz	DGAQPFVWIZGGAT-DEOSSOPVSA-N	1	0	404.514	3.737	1	30		HHEFRO
COC(=O)C[N+]1(C)CCC(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)CC1	ZINC000013818044	717110217	/nfs/dbraw/zinc/11/02/17/717110217.db2.gz	DVAROHRRIITJSW-UHFFFAOYSA-N	1	0	420.551	3.911	1	30		HHEFRO
CC(C)(C)C(=O)C[N@@+]1(C)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000253686543	717167712	/nfs/dbraw/zinc/16/77/12/717167712.db2.gz	XGZBYKQDOKYZIP-MNNSJKJDSA-O	1	0	420.577	3.790	1	30		HHEFRO
C[NH2+]C[C@H](C)C[C@H](CCCO)CCCC(=O)C=C(O)C=Cc1ccc(O)c(OC)c1	ZINC000085630766	291250701	/nfs/dbraw/zinc/25/07/01/291250701.db2.gz	MDLWDJMIIUJILT-UUWJFWACSA-N	1	0	419.562	3.747	1	30	biogenic,in-vitro	HHEFRO
Cn1ccc2c3nc4cc(Br)ccc4c4c3c(c(=O)c-2c1)[N+](C)(C)CC4=O	ZINC000005811292	717101717	/nfs/dbraw/zinc/10/17/17/717101717.db2.gz	ZIWIGKBGIBUCJC-UHFFFAOYSA-N	1	0	423.290	3.717	1	30	in-vivo	HHEFRO
C=CC[N+](C)(C)CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccccc1)C=C[C@@H]2c1ccccc1	ZINC000100771364	717143965	/nfs/dbraw/zinc/14/39/65/717143965.db2.gz	RITVWLKAXUJITM-VPBXCIAMSA-N	1	0	415.557	3.987	1	30		HHEFRO
C[C@@](C(=O)O[C@H]1C[N+]2(CCCC#N)CCC1CC2)(c1ccccc1)N1CCCCC1	ZINC000073160020	717133879	/nfs/dbraw/zinc/13/38/79/717133879.db2.gz	FNBHAPOWAKDVPI-CYLKOEIPSA-N	1	0	410.582	3.844	1	30		HHEFRO
C=C(C1CCCCC1)[C@H]1C[C@H]2CC[C@@H]1[C@H]1[C@H](CC[C@@]1(O)CCNC(=[NH2+])NC)[C@]2(C)O	ZINC000085549776	291246770	/nfs/dbraw/zinc/24/67/70/291246770.db2.gz	PIYVTYPYQSZMEN-BMYFLWORSA-N	1	0	417.638	3.811	1	30	biogenic,in-vitro	HHEFRO
Cn1ccc2c3nc4ccc(Br)cc4c4c3c(c(=O)c-2c1)[N+](C)(C)CC4=O	ZINC000137617020	717151270	/nfs/dbraw/zinc/15/12/70/717151270.db2.gz	COOQOWCGRODWBP-UHFFFAOYSA-N	1	0	423.290	3.717	1	30		HHEFRO