smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc([C@@H](OCC(C)(C)C[N+](C)(C)C)c2ccccc2)cc1	ZINC000004131559	210127186	/nfs/dbraw/zinc/12/71/86/210127186.db2.gz	KVCBXTIXYHRCSQ-NRFANRHFSA-N	1	0	326.504	4.833	3	5		EJBFRO
Cc1cc(C)c2c(c1)n(CCCC[NH+]1CCCC1)c1ccccc1c2=O	ZINC000103277754	219281255	/nfs/dbraw/zinc/28/12/55/219281255.db2.gz	RPOLTJLMEDUCOE-UHFFFAOYSA-N	1	0	348.490	4.648	1	5		EJBFRO
C[C@H]1CCCC[N@@H+]1CCn1c2ccccc2c2nc3ccccc3nc21	ZINC000031847965	212751902	/nfs/dbraw/zinc/75/19/02/212751902.db2.gz	WBHRJZOSTUMCQZ-INIZCTEOSA-N	1	0	344.462	4.612	1	5		EJBFRO
CC[NH+](CC)Cc1ccc2c(c1)oc1cc3oc(=O)cc(C)c3cc12	ZINC000026748631	212533092	/nfs/dbraw/zinc/53/30/92/212533092.db2.gz	MXFKKVDCRWZPJE-UHFFFAOYSA-N	1	0	335.403	4.843	1	5		EJBFRO
Cn1c2nc3ccccc3c-2c(NCCCCCC[NH3+])c2ccccc21	ZINC000103079720	219253572	/nfs/dbraw/zinc/25/35/72/219253572.db2.gz	YXJACQXUXSSSJD-UHFFFAOYSA-N	1	0	346.478	4.762	1	5		EJBFRO
C[N+]1(C)CCC[C@H]1[C@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1	ZINC000035274590	213016839	/nfs/dbraw/zinc/01/68/39/213016839.db2.gz	WCMVSMOIDILBOJ-HBMCJLEFSA-N	1	0	346.560	4.791	1	5		EJBFRO
C[n+]1c2c(cc3cc(Cl)ccc31)[nH]c1ccc(Br)cc12	ZINC000006744941	210698150	/nfs/dbraw/zinc/69/81/50/210698150.db2.gz	GZOAUGMGVVYKJM-UHFFFAOYSA-O	1	0	346.635	4.715	1	5		EJBFRO
COc1cc2c3ccccc3c3c(c2cc1OC)C[C@H]1CCC[N@@H+]1C3	ZINC000028817928	202177512	/nfs/dbraw/zinc/17/75/12/202177512.db2.gz	MDMIGAZBGNORSH-CQSZACIVSA-N	1	0	333.431	4.531	1	5		EJBFRO
C[N@H+](Cc1ccccc1)Cc1cc(=O)oc2ccc3ccccc3c12	ZINC000056852067	214391946	/nfs/dbraw/zinc/39/19/46/214391946.db2.gz	VWWVEJSOAKUMOK-UHFFFAOYSA-N	1	0	329.399	4.578	3	5		EJBFRO
C[N+]1(C)CCC[C@H]1[C@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1	ZINC000035274146	213016746	/nfs/dbraw/zinc/01/67/46/213016746.db2.gz	WCMVSMOIDILBOJ-PWRODBHTSA-N	1	0	346.560	4.791	1	5		EJBFRO
C[C@H](C[NH3+])CNc1nc2ccc(Cl)cc2c2[nH]c3ccccc3c21	ZINC000169309466	534050494	/nfs/dbraw/zinc/05/04/94/534050494.db2.gz	BCOYXYPVMBTPPI-LLVKDONJSA-N	1	0	338.842	4.529	1	5		EJBFRO
C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2	ZINC000100055601	219089862	/nfs/dbraw/zinc/08/98/62/219089862.db2.gz	BADPXOSJBUEVTR-AERCQKQUSA-N	1	0	348.510	4.661	1	5	in-vitro	EJBFRO
COc1cc2c3ccccc3c3c(c2cc1OC)C[N@@H+]1CCC[C@H]1C3	ZINC000072126095	216018315	/nfs/dbraw/zinc/01/83/15/216018315.db2.gz	ZKKXXRSNZYMQSD-AWEZNQCLSA-N	1	0	333.431	4.531	1	5		EJBFRO
CC(=O)Oc1cc(C(C)(C)C)cc2c1OC1(CCCCC1)[N+](C)(C)C2	ZINC000040818395	717128074	/nfs/dbraw/zinc/12/80/74/717128074.db2.gz	WHQIYPMTTGLJSD-UHFFFAOYSA-N	1	0	346.491	4.539	1	5		EJBFRO
CC[NH+](CC)CCCn1c2ccccc2c(=O)c2c(C)cc(C)cc21	ZINC000103273211	204072167	/nfs/dbraw/zinc/07/21/67/204072167.db2.gz	YFMJEFQOPWSRGL-UHFFFAOYSA-N	1	0	336.479	4.503	1	5		EJBFRO
CC[N+](CC)(CC)Cc1c(C)oc2c1cc1c(C)cc(=O)oc1c2C	ZINC000039060267	717126780	/nfs/dbraw/zinc/12/67/80/717126780.db2.gz	NNSLFXIAZFEMKH-UHFFFAOYSA-N	1	0	342.459	4.841	1	5		EJBFRO
CC(C)=CCn1cc(C[N+](C)(C)C)c2ccc(Br)cc21	ZINC000084670085	717135844	/nfs/dbraw/zinc/13/58/44/717135844.db2.gz	XJPUQIPOBHWRQV-UHFFFAOYSA-N	1	0	336.297	4.576	1	5		EJBFRO
Cc1ccc([C@H](OCC(C)(C)C[N+](C)(C)C)c2ccccc2)cc1	ZINC000004131556	210127221	/nfs/dbraw/zinc/12/72/21/210127221.db2.gz	KVCBXTIXYHRCSQ-OAQYLSRUSA-N	1	0	326.504	4.833	3	5		EJBFRO
Cc1cc(C)c2c(c1)n(CCC[NH+]1CCCCC1)c1ccccc1c2=O	ZINC000103275057	219281218	/nfs/dbraw/zinc/28/12/18/219281218.db2.gz	YDFJCCNHBUYUQS-UHFFFAOYSA-N	1	0	348.490	4.648	1	5		EJBFRO
O=[N+]([O-])c1ccc2oc3ccccc3c3c2c1cn3CC[NH+]1CCCC1	ZINC000034892390	212994888	/nfs/dbraw/zinc/99/48/88/212994888.db2.gz	RPAMDAMZSNNHKB-UHFFFAOYSA-N	1	0	349.390	4.545	1	5		EJBFRO
C[N+]1(C)CCC[C@@H]1[C@@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1	ZINC000035274149	202294194	/nfs/dbraw/zinc/29/41/94/202294194.db2.gz	WCMVSMOIDILBOJ-HKBOAZHASA-N	1	0	346.560	4.791	1	5		EJBFRO
CCC[NH+](CCC)CCn1c2ccccc2c2nc3ccccc3nc21	ZINC000031847960	202211257	/nfs/dbraw/zinc/21/12/57/202211257.db2.gz	WCQOCQBSXFFMIW-UHFFFAOYSA-N	1	0	346.478	4.860	1	5		EJBFRO
C[N+]1(C)[C@@H]2CC[C@H]1CC(OC1c3ccccc3CCc3ccccc31)C2	ZINC000006068314	560204981	/nfs/dbraw/zinc/20/49/81/560204981.db2.gz	BADPXOSJBUEVTR-WCRBZPEASA-N	1	0	348.510	4.661	1	5	in-vitro	EJBFRO
CC[N+](CC)(CC)COC(=O)[C@@H](c1ccccc1)C1CCCCC1	ZINC000027527271	717114483	/nfs/dbraw/zinc/11/44/83/717114483.db2.gz	SHAOYGKHRNLJLT-FQEVSTJZSA-N	1	0	332.508	4.728	1	5		EJBFRO
CC[N+](CC)(CC)COC(=O)[C@H](c1ccccc1)C1CCCCC1	ZINC000027527270	717114730	/nfs/dbraw/zinc/11/47/30/717114730.db2.gz	SHAOYGKHRNLJLT-HXUWFJFHSA-N	1	0	332.508	4.728	1	5		EJBFRO
C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC1c3ccccc3CCc3ccccc31)C2	ZINC000100035570	717141784	/nfs/dbraw/zinc/14/17/84/717141784.db2.gz	BADPXOSJBUEVTR-WKCHPHFGSA-N	1	0	348.510	4.661	1	5	in-vivo	EJBFRO
C[N+](C)(C)C[C@@H]1CSC(C2CCCCC2)(C2CCCCC2)O1	ZINC000029404666	202187177	/nfs/dbraw/zinc/18/71/77/202187177.db2.gz	CHSDYWULPTYCTA-GOSISDBHSA-N	1	0	326.570	4.682	1	5		EJBFRO
CCCC[N@H+](CC)CCn1c2ccccc2c2nc3ccccc3nc21	ZINC000031847953	202210965	/nfs/dbraw/zinc/21/09/65/202210965.db2.gz	RUXKPZLFBKZBAW-UHFFFAOYSA-N	1	0	346.478	4.860	1	5		EJBFRO
C[N+]1(C)CCC[C@@H]1[C@@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1	ZINC000035274143	213016788	/nfs/dbraw/zinc/01/67/88/213016788.db2.gz	WCMVSMOIDILBOJ-QHAWAJNXSA-N	1	0	346.560	4.791	1	5		EJBFRO