smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(C[NH2+]CCCN1CCOCC1)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000004983425	526880934	/nfs/dbraw/zinc/88/09/34/526880934.db2.gz	SWPIYFIEBGELQK-UHFFFAOYSA-N	1	0	462.528	1.678	40	5		JDBBRO
CCOC(=O)c1c(C)n[nH]c1-n1ccc2nc3ccn(CCC[NH+](C)C)c(=O)c3cc2c1=O	ZINC000040399107	569826135	/nfs/dbraw/zinc/82/61/35/569826135.db2.gz	YQMXVJJIKBFSOE-UHFFFAOYSA-N	1	0	450.499	1.861	40	5		JDBBRO
Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]31)C(=O)N2	ZINC000009359505	555123294	/nfs/dbraw/zinc/12/32/94/555123294.db2.gz	SDBUTYOFVWEMJA-XWIDLSQFSA-N	1	0	497.895	1.747	40	5		JDBBRO
Cc1c2c(ccc1Cl)[C@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]31)C(=O)N2	ZINC000009359508	555123341	/nfs/dbraw/zinc/12/33/41/555123341.db2.gz	SDBUTYOFVWEMJA-GDEXEMPNSA-N	1	0	497.895	1.747	40	5		JDBBRO
COc1ccc(N(CC(=O)NCC[NH+](C)C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	ZINC000010111579	555622918	/nfs/dbraw/zinc/62/29/18/555622918.db2.gz	FUJARZGULTUGSH-UHFFFAOYSA-N	1	0	450.517	1.785	40	5		JDBBRO
COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CC[NH2+]CC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1	ZINC000006088712	554503782	/nfs/dbraw/zinc/50/37/82/554503782.db2.gz	AWOANTWHVFUVBL-UHFFFAOYSA-N	1	0	478.483	1.378	40	5		JDBBRO
C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000015721838	555956273	/nfs/dbraw/zinc/95/62/73/555956273.db2.gz	VCIGBDVGAFWEAH-YSSFQJQWSA-N	1	0	453.499	1.599	40	5		JDBBRO
COc1cc(N2C(=O)[C@H]3[C@@H](CCC(N)=O)[NH2+][C@]4(c5ccccc5NC4=O)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-]	ZINC000035895128	569723152	/nfs/dbraw/zinc/72/31/52/569723152.db2.gz	MBEVKLJAOHQIFH-RMZHHURUSA-N	1	0	493.476	1.102	40	5		JDBBRO
C[NH+]1CCN(CCCNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)CC1	ZINC000022913959	555968882	/nfs/dbraw/zinc/96/88/82/555968882.db2.gz	OMXBFURLYXIWDZ-UHFFFAOYSA-N	1	0	475.571	1.544	40	5		JDBBRO
COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@]32c3ccccc3NC2=O)c(C)cc1[N+](=O)[O-]	ZINC000009109709	554897978	/nfs/dbraw/zinc/89/79/78/554897978.db2.gz	MBEVKLJAOHQIFH-VGXCQOEWSA-N	1	0	493.476	1.102	40	5		JDBBRO
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000015721957	555956246	/nfs/dbraw/zinc/95/62/46/555956246.db2.gz	IQYNDHOCCCUVDQ-YSSFQJQWSA-N	1	0	453.499	1.599	40	5		JDBBRO
COc1cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2([NH2+][C@H]3CCC(N)=O)c3ccccc3NC2=O)c(C)cc1[N+](=O)[O-]	ZINC000035895126	569723168	/nfs/dbraw/zinc/72/31/68/569723168.db2.gz	MBEVKLJAOHQIFH-WKDOGSDDSA-N	1	0	493.476	1.102	40	5		JDBBRO
Cc1ccc(N2C(=O)[C@H]3[C@@H](CCC(N)=O)[NH2+][C@]4(c5ccccc5NC4=O)[C@@H]3C2=O)cc1[N+](=O)[O-]	ZINC000009108927	554897541	/nfs/dbraw/zinc/89/75/41/554897541.db2.gz	RSLWBISIEDBBKM-LPSTTYAQSA-N	1	0	463.450	1.094	40	5		JDBBRO
C[NH+]1CCN(CCCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)CC1	ZINC000022913952	555968924	/nfs/dbraw/zinc/96/89/24/555968924.db2.gz	MWHBKOCMTMOITG-UHFFFAOYSA-N	1	0	475.571	1.544	40	5		JDBBRO
Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@]32c3ccccc3NC2=O)cc1[N+](=O)[O-]	ZINC000035855667	569716932	/nfs/dbraw/zinc/71/69/32/569716932.db2.gz	RSLWBISIEDBBKM-JYISGYRJSA-N	1	0	463.450	1.094	40	5		JDBBRO
Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2([NH2+][C@H]3CCC(N)=O)c3ccccc3NC2=O)cc1[N+](=O)[O-]	ZINC000009108925	554897545	/nfs/dbraw/zinc/89/75/45/554897545.db2.gz	RSLWBISIEDBBKM-HTIQSUCMSA-N	1	0	463.450	1.094	40	5		JDBBRO