smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)C(C(=O)OCC)[C@@H](C1=C(C)[C@@H]([N+](=O)[O-])CS1(=O)=O)c1ccc(OC)cc1	ZINC000016682144	520406971	/nfs/dbraw/zinc/40/69/71/520406971.db2.gz	FEQGKSGRJVBYQY-HOTGVXAUSA-N	0	1	455.485	1.869	40	5		JDBBMN
CCOC(=O)C(C(=O)OCC)[C@@H](C1=C(C)[C@H]([N+](=O)[O-])CS1(=O)=O)c1ccc(OC)cc1	ZINC000016682146	520407749	/nfs/dbraw/zinc/40/77/49/520407749.db2.gz	FEQGKSGRJVBYQY-CVEARBPZSA-N	0	1	455.485	1.869	40	5		JDBBMN
CCOC(=O)C(C(=O)OCC)[C@H](C1=C(C)[C@H]([N+](=O)[O-])CS1(=O)=O)c1ccc(OC)cc1	ZINC000016682147	520407833	/nfs/dbraw/zinc/40/78/33/520407833.db2.gz	FEQGKSGRJVBYQY-HZPDHXFCSA-N	0	1	455.485	1.869	40	5		JDBBMN
Cc1c2c(ccc1Cl)[C@@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]31)C(=O)N2	ZINC000009359505	555123297	/nfs/dbraw/zinc/12/32/97/555123297.db2.gz	SDBUTYOFVWEMJA-XWIDLSQFSA-N	0	1	497.895	1.747	40	5		JDBBMN
Cc1c2c(ccc1Cl)[C@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]31)C(=O)N2	ZINC000009359508	555123342	/nfs/dbraw/zinc/12/33/42/555123342.db2.gz	SDBUTYOFVWEMJA-GDEXEMPNSA-N	0	1	497.895	1.747	40	5		JDBBMN
CCOC(=O)c1c(C)[nH]nc1-n1ccc2nc3ccn(CCN4CCOCC4)c(=O)c3cc2c1=O	ZINC000040399109	569826061	/nfs/dbraw/zinc/82/60/61/569826061.db2.gz	PTDDODNYSCGITK-UHFFFAOYSA-N	0	1	478.509	1.241	40	5		JDBBMN
CCOC(=O)c1c(C)[nH]nc1-n1ccc2nc3ccn(CCCN4CCOCC4)c(=O)c3cc2c1=O	ZINC000040399108	569826272	/nfs/dbraw/zinc/82/62/72/569826272.db2.gz	WVWAULPABYMJDU-UHFFFAOYSA-N	0	1	492.536	1.631	40	5		JDBBMN
CCOC(=O)C(C(=O)OCC)[C@H](C1=C(C)[C@@H]([N+](=O)[O-])CS1(=O)=O)c1ccc(OC)cc1	ZINC000016682145	520407097	/nfs/dbraw/zinc/40/70/97/520407097.db2.gz	FEQGKSGRJVBYQY-JKSUJKDBSA-N	0	1	455.485	1.869	40	5		JDBBMN
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(N3CC[NH2+]CC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1	ZINC000006088712	554503789	/nfs/dbraw/zinc/50/37/89/554503789.db2.gz	AWOANTWHVFUVBL-UHFFFAOYSA-N	0	1	478.483	1.378	40	5		JDBBMN
COC(=O)C(C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000008659606	562948666	/nfs/dbraw/zinc/94/86/66/562948666.db2.gz	SQHPFUOMSJZINT-AWEZNQCLSA-N	0	1	455.339	1.616	40	5		JDBBMN
COC(=O)[C@H](C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000008659606	562948667	/nfs/dbraw/zinc/94/86/67/562948667.db2.gz	SQHPFUOMSJZINT-AWEZNQCLSA-N	0	1	455.339	1.616	40	5		JDBBMN
COc1cc(N2C(=O)[C@H]3[C@@H](CCC(N)=O)N[C@]4(c5ccccc5NC4=O)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-]	ZINC000035895128	569723153	/nfs/dbraw/zinc/72/31/53/569723153.db2.gz	MBEVKLJAOHQIFH-RMZHHURUSA-N	0	1	493.476	1.102	40	5		JDBBMN
COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)N[C@]32c3ccccc3NC2=O)c(C)cc1[N+](=O)[O-]	ZINC000009109709	554897983	/nfs/dbraw/zinc/89/79/83/554897983.db2.gz	MBEVKLJAOHQIFH-VGXCQOEWSA-N	0	1	493.476	1.102	40	5		JDBBMN
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000015721957	555956252	/nfs/dbraw/zinc/95/62/52/555956252.db2.gz	IQYNDHOCCCUVDQ-YSSFQJQWSA-N	0	1	453.499	1.599	40	5		JDBBMN
COc1cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(N[C@H]3CCC(N)=O)c3ccccc3NC2=O)c(C)cc1[N+](=O)[O-]	ZINC000035895126	569723171	/nfs/dbraw/zinc/72/31/71/569723171.db2.gz	MBEVKLJAOHQIFH-WKDOGSDDSA-N	0	1	493.476	1.102	40	5		JDBBMN
Cn1c2cc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])c(N3CC[NH+](C)CC3)cc2n(C)c1=O	ZINC000408534810	570189600	/nfs/dbraw/zinc/18/96/00/570189600.db2.gz	RHHSHSNSLMPCQR-UHFFFAOYSA-N	0	1	460.516	1.338	40	5		JDBBMN
Cc1ccc(N2C(=O)[C@H]3[C@@H](CCC(N)=O)N[C@]4(c5ccccc5NC4=O)[C@@H]3C2=O)cc1[N+](=O)[O-]	ZINC000009108927	554897542	/nfs/dbraw/zinc/89/75/42/554897542.db2.gz	RSLWBISIEDBBKM-LPSTTYAQSA-N	0	1	463.450	1.094	40	5		JDBBMN
Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)N[C@]32c3ccccc3NC2=O)cc1[N+](=O)[O-]	ZINC000035855667	569716935	/nfs/dbraw/zinc/71/69/35/569716935.db2.gz	RSLWBISIEDBBKM-JYISGYRJSA-N	0	1	463.450	1.094	40	5		JDBBMN
COC(=O)[C@H](C(=O)C(=O)Nc1ccc(N)cc1[N+](=O)[O-])c1nc2ccc(Cl)cc2[nH]c1=O	ZINC000008653487	194472715	/nfs/dbraw/zinc/47/27/15/194472715.db2.gz	OZVPNBFAEZUYSK-AWEZNQCLSA-N	0	1	459.802	1.944	40	5		JDBBMN
COC(=O)C(C(=O)C(=O)Nc1ccc(N)cc1[N+](=O)[O-])c1nc2ccc(Cl)cc2[nH]c1=O	ZINC000008653487	194472717	/nfs/dbraw/zinc/47/27/17/194472717.db2.gz	OZVPNBFAEZUYSK-AWEZNQCLSA-N	0	1	459.802	1.944	40	5		JDBBMN
Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(N[C@H]3CCC(N)=O)c3ccccc3NC2=O)cc1[N+](=O)[O-]	ZINC000009108925	554897546	/nfs/dbraw/zinc/89/75/46/554897546.db2.gz	RSLWBISIEDBBKM-HTIQSUCMSA-N	0	1	463.450	1.094	40	5		JDBBMN
COC(=O)C(C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000008659607	562948643	/nfs/dbraw/zinc/94/86/43/562948643.db2.gz	SQHPFUOMSJZINT-CQSZACIVSA-N	0	1	455.339	1.616	40	5		JDBBMN
COC(=O)[C@@H](C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000008659607	562948644	/nfs/dbraw/zinc/94/86/44/562948644.db2.gz	SQHPFUOMSJZINT-CQSZACIVSA-N	0	1	455.339	1.616	40	5		JDBBMN
COC(=O)[C@@H](C(=O)C(=O)Nc1ccc(N)cc1[N+](=O)[O-])c1nc2ccc(Cl)cc2[nH]c1=O	ZINC000008663803	562948757	/nfs/dbraw/zinc/94/87/57/562948757.db2.gz	OZVPNBFAEZUYSK-CQSZACIVSA-N	0	1	459.802	1.944	40	5		JDBBMN
COC(=O)C(C(=O)C(=O)Nc1ccc(N)cc1[N+](=O)[O-])c1nc2ccc(Cl)cc2[nH]c1=O	ZINC000008663803	562948758	/nfs/dbraw/zinc/94/87/58/562948758.db2.gz	OZVPNBFAEZUYSK-CQSZACIVSA-N	0	1	459.802	1.944	40	5		JDBBMN