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+]1(C)CCC[C@H]2c3ccccc3Sc3ccc(Cl)cc3[C@@H]21	ZINC000000347698	209543907	/nfs/dbraw/zinc/54/39/07/209543907.db2.gz	VGLYOFIVLPBODU-HNAYVOBHSA-N	1	0	330.904	5.500	50	5		EKBARO
C[N+]1(C)CCC[C@H]2c3ccccc3Sc3ccc(Cl)cc3[C@H]21	ZINC000000347699	209544429	/nfs/dbraw/zinc/54/44/29/209544429.db2.gz	VGLYOFIVLPBODU-KXBFYZLASA-N	1	0	330.904	5.500	50	5		EKBARO
C[N+]1(C)CCC[C@@H]2c3ccccc3Sc3ccc(Cl)cc3[C@@H]21	ZINC000000347700	209544518	/nfs/dbraw/zinc/54/45/18/209544518.db2.gz	VGLYOFIVLPBODU-DNVCBOLYSA-N	1	0	330.904	5.500	50	5		EKBARO
C[N+]1(C)CCC[C@@H]2c3ccccc3Sc3ccc(Cl)cc3[C@H]21	ZINC000000347701	563288352	/nfs/dbraw/zinc/28/83/52/563288352.db2.gz	VGLYOFIVLPBODU-BEFAXECRSA-N	1	0	330.904	5.500	50	5		EKBARO
CC[N+](C)(C)CC/C=C1/c2ccccc2S[C@@H]2C=CC(Cl)=C[C@H]12	ZINC000000522534	201482235	/nfs/dbraw/zinc/48/22/35/201482235.db2.gz	UPOHKMHTCIFGRE-AFHCHZANSA-N	1	0	346.947	5.339	50	5		EKBARO
C[n+]1ccc(-c2nc3ccc4ccccc4c3c3c2CCCCC3)cc1	ZINC000001218762	563379791	/nfs/dbraw/zinc/37/97/91/563379791.db2.gz	NXDCMDGOQJLPKZ-UHFFFAOYSA-N	1	0	339.462	5.148	50	5		EKBARO
CC[N+](C)(C)CC/C=C1/c2ccccc2S[C@H]2C=CC(Cl)=C[C@@H]12	ZINC000001265590	564062807	/nfs/dbraw/zinc/06/28/07/564062807.db2.gz	UPOHKMHTCIFGRE-ODBBUWBESA-N	1	0	346.947	5.339	50	5		EKBARO
Cc1ccc(Sc2ccc(C[NH+]3CCCCC3)cc2[N+](=O)[O-])cc1	ZINC000001406217	564064939	/nfs/dbraw/zinc/06/49/39/564064939.db2.gz	DMCGEDUQPQSKBS-UHFFFAOYSA-N	1	0	342.464	5.040	50	5		EKBARO
CCC[N+]1(CCC)Cc2cc3ccccc3c(-c3ccccc3)c2C1	ZINC000001750423	209789752	/nfs/dbraw/zinc/78/97/52/209789752.db2.gz	PINCMEWVGXTYKD-UHFFFAOYSA-N	1	0	330.495	6.157	50	5		EKBARO
CCCC[N+](C)(CCCC)Cc1cc2ccccc2c2c1COC2	ZINC000001837716	564088789	/nfs/dbraw/zinc/08/87/89/564088789.db2.gz	WLDQSZZADQZBEA-UHFFFAOYSA-N	1	0	326.504	5.417	50	5		EKBARO
CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2cc3ccccc3cc12	ZINC000002255561	564125409	/nfs/dbraw/zinc/12/54/09/564125409.db2.gz	OUAJLVIMXOMBTL-QGZVFWFLSA-N	1	0	335.495	5.310	50	5		EKBARO
CCCC[N+]12CCC(CC1)C(=C(c1ccccc1)c1ccccc1)C2	ZINC000002320836	564132281	/nfs/dbraw/zinc/13/22/81/564132281.db2.gz	JKJGEBUSXAXLHT-UHFFFAOYSA-N	1	0	332.511	5.529	50	5		EKBARO
CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(C[N+](C)(C)C)CCC[C@]21C	ZINC000003132379	564128946	/nfs/dbraw/zinc/12/89/46/564128946.db2.gz	UZIRSJWPXNPDKR-DNVJHFABSA-N	1	0	328.564	5.527	50	5		EKBARO
OCCCCCCCCCCC[N+]1(Cc2ccccc2)CCCCC1	ZINC000004184503	564065301	/nfs/dbraw/zinc/06/53/01/564065301.db2.gz	IRMRWKSBITXTQZ-UHFFFAOYSA-N	1	0	346.579	5.691	50	5		EKBARO
CCN(CC)c1ccc(-c2c3ccccc3nc3ccccc32)cc1	ZINC000004522658	210213156	/nfs/dbraw/zinc/21/31/56/210213156.db2.gz	FPERIPSRXFQOJD-UHFFFAOYSA-N	1	0	326.443	5.901	50	5		EKBARO
CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(C[N+](C)(C)C)CCC[C@]21C	ZINC000004532785	210215016	/nfs/dbraw/zinc/21/50/16/210215016.db2.gz	UZIRSJWPXNPDKR-XPWALMASSA-N	1	0	328.564	5.527	50	5		EKBARO
CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(C[N+](C)(C)C)CCC[C@@]21C	ZINC000004532787	210215311	/nfs/dbraw/zinc/21/53/11/210215311.db2.gz	UZIRSJWPXNPDKR-VJBWXMMDSA-N	1	0	328.564	5.527	50	5		EKBARO
CCC1CCC([NH2+][C@@H]2CCCc3c4cc([N+](=O)[O-])ccc4[nH]c32)CC1	ZINC000005032040	210368043	/nfs/dbraw/zinc/36/80/43/210368043.db2.gz	MRHLHEYVKVRAJD-SVGDTCPJSA-N	1	0	341.455	5.012	50	5		EKBARO
CCC1CCC([NH2+][C@H]2CCCc3c4cc([N+](=O)[O-])ccc4[nH]c32)CC1	ZINC000005032041	210368482	/nfs/dbraw/zinc/36/84/82/210368482.db2.gz	MRHLHEYVKVRAJD-MHVYXZCWSA-N	1	0	341.455	5.012	50	5		EKBARO
CC[N+](C)(CC)CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1	ZINC000005197167	717099549	/nfs/dbraw/zinc/09/95/49/717099549.db2.gz	FMCWGKPTJFGDIY-UHFFFAOYSA-N	1	0	342.547	5.020	50	5		EKBARO
c1ccc(C[N+]23CCC(CC2)C[C@@H]3Cc2cccc3ccccc32)cc1	ZINC000006475428	563568876	/nfs/dbraw/zinc/56/88/76/563568876.db2.gz	YCAIUYRVHKHDEP-CNKRIOBRSA-N	1	0	342.506	5.582	50	5		EKBARO
c1ccc(C[N+]23CCC(CC2)C[C@H]3Cc2cccc3ccccc32)cc1	ZINC000006475429	563568872	/nfs/dbraw/zinc/56/88/72/563568872.db2.gz	YCAIUYRVHKHDEP-REXMIWGRSA-N	1	0	342.506	5.582	50	5		EKBARO
CC[C@@H]1CCCC[N@@H+]1Cc1c(C)[nH]c2c3ccccc3ccc2c1=O	ZINC000008700863	563635648	/nfs/dbraw/zinc/63/56/48/563635648.db2.gz	WKYRJGJNMQQYFK-QGZVFWFLSA-N	1	0	334.463	5.167	50	5		EKBARO
CC[C@H]1CCCC[N@@H+]1Cc1c(C)[nH]c2c3ccccc3ccc2c1=O	ZINC000008700864	563635726	/nfs/dbraw/zinc/63/57/26/563635726.db2.gz	WKYRJGJNMQQYFK-KRWDZBQOSA-N	1	0	334.463	5.167	50	5		EKBARO
Cc1[nH]c2c3ccccc3ccc2c(=O)c1C[N@H+](C)Cc1ccccc1	ZINC000008700868	564166400	/nfs/dbraw/zinc/16/64/00/564166400.db2.gz	JPDXDJSFWSONRM-UHFFFAOYSA-N	1	0	342.442	5.034	50	5		EKBARO
C[C@@H]1C[N@@H+](Cc2ccc3ccc4cccc5ccc2c3c45)C[C@H](C)O1	ZINC000016663117	563819748	/nfs/dbraw/zinc/81/97/48/563819748.db2.gz	MEXAEAFRVORBOA-IYBDPMFKSA-N	1	0	329.443	5.193	50	5		EKBARO
CC[NH+](CC)CCN(C)Cc1ccc2ccc3cccc4ccc1c2c34	ZINC000019609132	202015217	/nfs/dbraw/zinc/01/52/17/202015217.db2.gz	HZKINRRIPRGCGQ-UHFFFAOYSA-N	1	0	344.502	5.358	50	5		EKBARO
C[C@@H]1C[NH+](Cc2ccc3ccc4cccc5ccc2c3c45)C[C@@H](C)O1	ZINC000019635074	212053116	/nfs/dbraw/zinc/05/31/16/212053116.db2.gz	MEXAEAFRVORBOA-HZPDHXFCSA-N	1	0	329.443	5.193	50	5		EKBARO
C[C@H]1C[NH+](Cc2ccc3ccc4cccc5ccc2c3c45)C[C@H](C)O1	ZINC000019635082	202015852	/nfs/dbraw/zinc/01/58/52/202015852.db2.gz	MEXAEAFRVORBOA-HOTGVXAUSA-N	1	0	329.443	5.193	50	5		EKBARO
C[C@@H]([NH2+]C(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1	ZINC000025447788	564054365	/nfs/dbraw/zinc/05/43/65/564054365.db2.gz	VBDANTQAQZRFQG-MRXNPFEDSA-N	1	0	332.403	5.035	50	5		EKBARO
C[C@H]([NH2+]C(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1	ZINC000025447792	564054395	/nfs/dbraw/zinc/05/43/95/564054395.db2.gz	VBDANTQAQZRFQG-INIZCTEOSA-N	1	0	332.403	5.035	50	5		EKBARO
CCC[N+](CCC)(CCC)Cc1ccc(-c2ccccc2[N+](=O)[O-])o1	ZINC000025539273	202133121	/nfs/dbraw/zinc/13/31/21/202133121.db2.gz	LESXLWYHPFSAKD-UHFFFAOYSA-N	1	0	345.463	5.402	50	5		EKBARO
CN1CCC([N@H+](C)Cc2ccc3ccc4cccc5ccc2c3c45)CC1	ZINC000035335403	213022001	/nfs/dbraw/zinc/02/20/01/213022001.db2.gz	HRQDGJGYZPJKKG-UHFFFAOYSA-N	1	0	342.486	5.110	50	5		EKBARO
Cc1ccc([C@@H](C)[NH2+]Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)o1	ZINC000058142829	564157775	/nfs/dbraw/zinc/15/77/75/564157775.db2.gz	FWZZLNKSUYYNSD-CYBMUJFWSA-N	1	0	342.420	5.076	50	5		EKBARO
Cc1ccc([C@H](C)[NH2+]Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)o1	ZINC000058142838	564157796	/nfs/dbraw/zinc/15/77/96/564157796.db2.gz	FWZZLNKSUYYNSD-ZDUSSCGKSA-N	1	0	342.420	5.076	50	5		EKBARO
Clc1c2ccccc2c(C[NH2+]Cc2ccccn2)c2ccccc12	ZINC000095377566	218310386	/nfs/dbraw/zinc/31/03/86/218310386.db2.gz	SBBAIYWNTXWUJX-UHFFFAOYSA-N	1	0	332.834	5.331	50	5		EKBARO
Brc1ccc(-c2c3ccccc3nc3ccccc32)cc1	ZINC000114194636	564032960	/nfs/dbraw/zinc/03/29/60/564032960.db2.gz	KGWGFYSRASGBKP-UHFFFAOYSA-N	1	0	334.216	5.818	50	5		EKBARO
CC(C)c1ccc2c(c1)CC[C@H]1[C@@]2(C)CCC[C@]1(C)C[N+](C)(C)C	ZINC000216201189	241175098	/nfs/dbraw/zinc/17/50/98/241175098.db2.gz	UZIRSJWPXNPDKR-ZLNRFVROSA-N	1	0	328.564	5.527	50	5		EKBARO
C[N+](C)(C)CCCCCCOC(c1ccccc1)c1ccccc1	ZINC000220048958	717161321	/nfs/dbraw/zinc/16/13/21/717161321.db2.gz	DKCWJEZALFAAIK-UHFFFAOYSA-N	1	0	326.504	5.059	50	5		EKBARO
C[C@@H]([NH2+]Cc1ccc(-c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1	ZINC000237418884	257945000	/nfs/dbraw/zinc/94/50/00/257945000.db2.gz	PIUNUZCIZNAJIW-CQSZACIVSA-N	1	0	338.432	5.174	50	5		EKBARO
C[C@H]([NH2+]Cc1ccc(-c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1	ZINC000237568521	564083266	/nfs/dbraw/zinc/08/32/66/564083266.db2.gz	PIUNUZCIZNAJIW-AWEZNQCLSA-N	1	0	338.432	5.174	50	5		EKBARO
C[N@+]12CCCC[C@@H]1CCC(=C(c1cccs1)c1cccs1)C2	ZINC000252677607	201185641	/nfs/dbraw/zinc/18/56/41/201185641.db2.gz	ZGSDGGRVFIYKKE-OXQOHEQNSA-N	1	0	330.542	5.404	50	5	in-man	EKBARO
CCN(CC)c1ccc2cc3ccc(=[NH2+])cc-3n(-c3ccccc3)c2c1	ZINC000409415826	564076603	/nfs/dbraw/zinc/07/66/03/564076603.db2.gz	DSSZQJOCFHMMHL-UHFFFAOYSA-N	1	0	341.458	5.061	50	5		EKBARO