smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H]([NH2+]Cc1ccc([N+](=O)[O-])cc1)[C@H]1CC[NH2+]C1	ZINC000400441833	533924269	/nfs/dbraw/zinc/92/42/69/533924269.db2.gz	MRIVAKINVLYUPO-JQWIXIFHSA-N	2	0	249.314	1.682	10	5		BDBERP
CC(C)(CC(=O)OCC[N+](C)(C)C)[N+](C)(C)C	ZINC000001851756	717090630	/nfs/dbraw/zinc/09/06/30/717090630.db2.gz	ZDOKINDJAMZRLV-UHFFFAOYSA-N	2	0	246.395	1.111	10	5		BDBERP
CC[N+](C)(CC)C[C@@H](C)OCC[N+](C)(C)C	ZINC000002003556	717093027	/nfs/dbraw/zinc/09/30/27/717093027.db2.gz	TUWGMUXDPVLMGY-CYBMUJFWSA-N	2	0	232.412	1.584	10	5		BDBERP
[NH3+]CCC[C@H]([NH3+])c1cc(F)ccc1[N+](=O)[O-]	ZINC000575438878	387119188	/nfs/dbraw/zinc/11/91/88/387119188.db2.gz	NZCKHIZFGLNZDC-VIFPVBQESA-N	2	0	227.239	1.473	10	5		BDBERP
[NH3+]CCCC[C@@H]([NH3+])c1cccc([N+](=O)[O-])c1	ZINC000575438747	387119771	/nfs/dbraw/zinc/11/97/71/387119771.db2.gz	HKEUASFDSHGTQC-LLVKDONJSA-N	2	0	223.276	1.724	10	5		BDBERP
C[N+](C)([NH3+])Cc1cc(Cl)cc2c1OCOC2	ZINC000005211910	384106006	/nfs/dbraw/zinc/10/60/06/384106006.db2.gz	WFOSVHFIEMPKJW-UHFFFAOYSA-N	2	0	243.714	1.657	10	5		BDBERP
Cc1ccc([C@@H]([NH3+])CCC[NH3+])cc1[N+](=O)[O-]	ZINC000575438589	387131128	/nfs/dbraw/zinc/13/11/28/387131128.db2.gz	LKMPIIWPQFJBHF-JTQLQIEISA-N	2	0	223.276	1.642	10	5		BDBERP
C[N@@H+]1CC[C@@H](C[NH2+]Cc2ccc([N+](=O)[O-])cc2)C1	ZINC000037655378	173116048	/nfs/dbraw/zinc/11/60/48/173116048.db2.gz	RUYMVAGRKYXMDH-LBPRGKRZSA-N	2	0	249.314	1.636	10	5		BDBERP
C[C@H]([NH2+]Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CC[NH2+]C1	ZINC000400441831	533924751	/nfs/dbraw/zinc/92/47/51/533924751.db2.gz	MRIVAKINVLYUPO-CMPLNLGQSA-N	2	0	249.314	1.682	10	5		BDBERP
C[n+]1ccc2c(ccc3c2ccc[n+]3C)c1	ZINC000002525048	188100839	/nfs/dbraw/zinc/10/08/39/188100839.db2.gz	NXFLVINZUUPYQU-UHFFFAOYSA-N	2	0	210.280	1.642	10	5		BDBERP
Cc1ccc([C@H]([NH3+])CCC[NH3+])cc1[N+](=O)[O-]	ZINC000575438588	387131467	/nfs/dbraw/zinc/13/14/67/387131467.db2.gz	LKMPIIWPQFJBHF-SNVBAGLBSA-N	2	0	223.276	1.642	10	5		BDBERP
[NH3+]CCC[C@@H]([NH3+])c1ccc(F)cc1[N+](=O)[O-]	ZINC000575438182	387103865	/nfs/dbraw/zinc/10/38/65/387103865.db2.gz	DSCNFJNEVGCSJO-SECBINFHSA-N	2	0	227.239	1.473	10	5		BDBERP
CC[N+](C)(CC)CCc1cccc[n+]1C	ZINC000003636462	717096897	/nfs/dbraw/zinc/09/68/97/717096897.db2.gz	ZCJNLFLPYOFCDS-UHFFFAOYSA-N	2	0	208.349	1.540	10	5		BDBERP
[NH3+]CCC[C@H]([NH3+])c1cc(Cl)ccc1[N+](=O)[O-]	ZINC000575437844	387111351	/nfs/dbraw/zinc/11/13/51/387111351.db2.gz	AOFMECAMQFKMKP-VIFPVBQESA-N	2	0	243.694	1.987	10	5		BDBERP
[NH3+]CCCC[C@@H]([NH3+])c1ccccc1[N+](=O)[O-]	ZINC000575438783	387118580	/nfs/dbraw/zinc/11/85/80/387118580.db2.gz	KKDGTCBEJIIFDE-SNVBAGLBSA-N	2	0	223.276	1.724	10	5		BDBERP
[NH3+]CCCC[C@H]([NH3+])c1ccccc1[N+](=O)[O-]	ZINC000575438415	387128949	/nfs/dbraw/zinc/12/89/49/387128949.db2.gz	KKDGTCBEJIIFDE-JTQLQIEISA-N	2	0	223.276	1.724	10	5		BDBERP
[NH3+]CCC[C@H]([NH3+])c1ccc(F)c([N+](=O)[O-])c1	ZINC000575438203	387080982	/nfs/dbraw/zinc/08/09/82/387080982.db2.gz	DVKYGOWQTSLXRT-VIFPVBQESA-N	2	0	227.239	1.473	10	5		BDBERP
[NH3+]CCC[C@@H]([NH3+])c1cc(Cl)ccc1[N+](=O)[O-]	ZINC000575438019	387112335	/nfs/dbraw/zinc/11/23/35/387112335.db2.gz	AOFMECAMQFKMKP-SECBINFHSA-N	2	0	243.694	1.987	10	5		BDBERP
C[n+]1ccccc1CC[N+]1(C)CCCCC1	ZINC000003636460	717097244	/nfs/dbraw/zinc/09/72/44/717097244.db2.gz	LIADYHIPZJNILF-UHFFFAOYSA-N	2	0	220.360	1.684	10	5		BDBERP
[NH3+]CCC[C@H]([NH3+])c1ccc(F)cc1[N+](=O)[O-]	ZINC000575438185	387105134	/nfs/dbraw/zinc/10/51/34/387105134.db2.gz	DSCNFJNEVGCSJO-VIFPVBQESA-N	2	0	227.239	1.473	10	5		BDBERP
C[C@@H]1C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1C[NH3+]	ZINC000601327333	371748126	/nfs/dbraw/zinc/74/81/26/371748126.db2.gz	SXHUAXVDTPGXLB-PWSUYJOCSA-N	2	0	249.314	1.621	10	5		BDBERP
CC[N+](C)(C)CCO[C@@H](C)C[N+](C)(C)CC	ZINC000001998807	717091417	/nfs/dbraw/zinc/09/14/17/717091417.db2.gz	NENKYRKPKMWSNZ-ZDUSSCGKSA-N	2	0	232.412	1.584	10	5		BDBERP
[NH3+]CCC[C@@H]([NH3+])c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000575438009	387079641	/nfs/dbraw/zinc/07/96/41/387079641.db2.gz	AIPSWQAJBURDCW-SECBINFHSA-N	2	0	243.694	1.987	10	5		BDBERP
C[N@@H+]1CC[C@H](C[NH2+]Cc2ccc([N+](=O)[O-])cc2)C1	ZINC000037655377	173147522	/nfs/dbraw/zinc/14/75/22/173147522.db2.gz	RUYMVAGRKYXMDH-GFCCVEGCSA-N	2	0	249.314	1.636	10	5		BDBERP
[NH3+]CCC[C@@H]([NH3+])c1ccc([N+](=O)[O-])cc1	ZINC000575438740	387119247	/nfs/dbraw/zinc/11/92/47/387119247.db2.gz	GLDDMUKHSFDCGN-SNVBAGLBSA-N	2	0	209.249	1.334	10	5		BDBERP
C[C@@H]([NH2+]Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CC[NH2+]C1	ZINC000400441837	533450051	/nfs/dbraw/zinc/45/00/51/533450051.db2.gz	MRIVAKINVLYUPO-ZYHUDNBSSA-N	2	0	249.314	1.682	10	5		BDBERP
C[C@@H]([NH2+]Cc1ccc([N+](=O)[O-])cc1)[C@H]1CC[NH2+]C1	ZINC000400441835	533449839	/nfs/dbraw/zinc/44/98/39/533449839.db2.gz	MRIVAKINVLYUPO-PWSUYJOCSA-N	2	0	249.314	1.682	10	5		BDBERP
[NH3+]CCC[C@H]([NH3+])c1ccc([N+](=O)[O-])cc1	ZINC000575438163	387105284	/nfs/dbraw/zinc/10/52/84/387105284.db2.gz	GLDDMUKHSFDCGN-JTQLQIEISA-N	2	0	209.249	1.334	10	5		BDBERP
[NH3+]CCCC[C@@H]([NH3+])c1ccc([N+](=O)[O-])cc1	ZINC000575438927	387121358	/nfs/dbraw/zinc/12/13/58/387121358.db2.gz	OEFXOWQRVWKUKU-LLVKDONJSA-N	2	0	223.276	1.724	10	5		BDBERP
CC[n+]1ccccc1CC[N+](C)(C)CC	ZINC000005955914	717102981	/nfs/dbraw/zinc/10/29/81/717102981.db2.gz	DJXBIIBXRHDLQU-UHFFFAOYSA-N	2	0	208.349	1.633	10	5		BDBERP
[NH3+]CCC[C@@H]([NH3+])c1cc([N+](=O)[O-])ccc1F	ZINC000575440270	387128106	/nfs/dbraw/zinc/12/81/06/387128106.db2.gz	YHBGUIVRDXWSOA-SNVBAGLBSA-N	2	0	227.239	1.473	10	5		BDBERP
CC[N+](C)(C)CCO[C@H](C)C[N+](C)(C)CC	ZINC000001998808	717091571	/nfs/dbraw/zinc/09/15/71/717091571.db2.gz	NENKYRKPKMWSNZ-CYBMUJFWSA-N	2	0	232.412	1.584	10	5		BDBERP
C[C@H]1C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@H]1C[NH3+]	ZINC000601327331	371748040	/nfs/dbraw/zinc/74/80/40/371748040.db2.gz	SXHUAXVDTPGXLB-CMPLNLGQSA-N	2	0	249.314	1.621	10	5		BDBERP
O=[N+]([O-])c1ccc(C[NH2+]CC2CC[NH2+]CC2)cc1	ZINC000040719359	373627890	/nfs/dbraw/zinc/62/78/90/373627890.db2.gz	REURMXKMNGPOEL-UHFFFAOYSA-N	2	0	249.314	1.684	10	5		BDBERP
[NH3+]C1CCC([NH2+]Cc2cccc([N+](=O)[O-])c2)CC1	ZINC000051693121	259372134	/nfs/dbraw/zinc/37/21/34/259372134.db2.gz	RDQGLASJCOBMBU-UHFFFAOYSA-N	2	0	249.314	1.954	10	5		BDBERP
C[C@H]1C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1C[NH3+]	ZINC000601327332	347211280	/nfs/dbraw/zinc/21/12/80/347211280.db2.gz	SXHUAXVDTPGXLB-JQWIXIFHSA-N	2	0	249.314	1.621	10	5		BDBERP
[NH3+]CCCC[C@H]([NH3+])c1ccc([N+](=O)[O-])cc1	ZINC000575438997	387121050	/nfs/dbraw/zinc/12/10/50/387121050.db2.gz	OEFXOWQRVWKUKU-NSHDSACASA-N	2	0	223.276	1.724	10	5		BDBERP
Cc1cc[n+](CCC[N+](C)(C)CCC[NH3+])cc1	ZINC000504008993	226337710	/nfs/dbraw/zinc/33/77/10/226337710.db2.gz	ILMKAEUYYAYGAQ-UHFFFAOYSA-N	3	0	237.391	1.098	10	5		BDBERP
O=[N+]([O-])c1cccc(C[NH2+]CC2CC[NH2+]CC2)c1	ZINC000040719361	373627991	/nfs/dbraw/zinc/62/79/91/373627991.db2.gz	PSPVBNPGPBMQEI-UHFFFAOYSA-N	2	0	249.314	1.684	10	5		BDBERP
[NH3+]CCC[C@@H]([NH3+])c1ccc(F)c([N+](=O)[O-])c1	ZINC000575438202	387109835	/nfs/dbraw/zinc/10/98/35/387109835.db2.gz	DVKYGOWQTSLXRT-SECBINFHSA-N	2	0	227.239	1.473	10	5		BDBERP
[NH3+]CCC[C@@H]([NH3+])c1cccc([N+](=O)[O-])c1	ZINC000575438785	387119502	/nfs/dbraw/zinc/11/95/02/387119502.db2.gz	KQUKMLHQXNULPB-SNVBAGLBSA-N	2	0	209.249	1.334	10	5		BDBERP
[NH3+]CCC[C@H]([NH3+])c1cccc([N+](=O)[O-])c1	ZINC000575438424	387129105	/nfs/dbraw/zinc/12/91/05/387129105.db2.gz	KQUKMLHQXNULPB-JTQLQIEISA-N	2	0	209.249	1.334	10	5		BDBERP
CC[N+](C)(CC)C[C@H](C)OCC[N+](C)(C)C	ZINC000002003558	717093089	/nfs/dbraw/zinc/09/30/89/717093089.db2.gz	TUWGMUXDPVLMGY-ZDUSSCGKSA-N	2	0	232.412	1.584	10	5		BDBERP
[NH3+]CCCC[C@H]([NH3+])c1cccc([N+](=O)[O-])c1	ZINC000575438215	387110923	/nfs/dbraw/zinc/11/09/23/387110923.db2.gz	HKEUASFDSHGTQC-NSHDSACASA-N	2	0	223.276	1.724	10	5		BDBERP
[NH3+]CCC[C@H]([NH3+])c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000575437791	387111072	/nfs/dbraw/zinc/11/10/72/387111072.db2.gz	AIPSWQAJBURDCW-VIFPVBQESA-N	2	0	243.694	1.987	10	5		BDBERP