smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)c1c([N+](=O)[O-])ncn1[C@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005763054	562944643	/nfs/dbraw/zinc/94/46/43/562944643.db2.gz	OZUURPZOWPXHGE-PBOSXPJTSA-N	0	0	429.338	-0.098	1	5		IBBFRN
CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2cccc([N+](=O)[O-])c2)[C@H](O)[C@@H]1O	ZINC000012405561	562981984	/nfs/dbraw/zinc/98/19/84/562981984.db2.gz	VEZWNXIFXWOTKK-MOROJQBDSA-N	0	0	429.393	-0.288	1	5		IBBFRN
O=[N+]([O-])c1ccc2c(c1)CCN(c1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2	ZINC000013493405	562990880	/nfs/dbraw/zinc/99/08/80/562990880.db2.gz	JXRPMAAEQJTULQ-NVQRDWNXSA-N	0	0	428.405	-0.091	1	5		IBBFRN
O=[N+]([O-])c1cccc2c1CN(c1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CC2	ZINC000013493407	562990897	/nfs/dbraw/zinc/99/08/97/562990897.db2.gz	HBCQJURRMVTBCJ-NVQRDWNXSA-N	0	0	428.405	-0.091	1	5		IBBFRN
CS(=O)(=O)CCN(CCS(C)(=O)=O)c1cc(C(N)=O)c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000013761785	563005244	/nfs/dbraw/zinc/00/52/44/563005244.db2.gz	GCBFRJVWIVKTQT-UHFFFAOYSA-N	0	0	438.440	-0.503	1	5		IBBFRN
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(NCCc2ccc([N+](=O)[O-])cc2)n1	ZINC000013834819	563012060	/nfs/dbraw/zinc/01/20/60/563012060.db2.gz	JALHAFZYKRYDHD-LSCFUAHRSA-N	0	0	431.409	-0.417	1	5		IBBFRN
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCNC(=O)Cn1ccnc1[N+](=O)[O-]	ZINC000027431141	563042293	/nfs/dbraw/zinc/04/22/93/563042293.db2.gz	BAGHCOOAQVJQFN-HUBLWGQQSA-N	0	0	439.498	-0.251	1	5		IBBFRN
Cc1cccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c1OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](C)O	ZINC000029124339	563074107	/nfs/dbraw/zinc/07/41/07/563074107.db2.gz	OCDMDLNXVAWDRV-WRSRJMLGSA-N	0	0	441.418	-0.019	1	5		IBBFRN
Cc1cn([C@H]2C[C@H](O)[C@@H](CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O	ZINC000033816508	563084707	/nfs/dbraw/zinc/08/47/07/563084707.db2.gz	FFVYTBBWRRJRGN-BFHYXJOUSA-N	0	0	426.407	-0.620	1	5		IBBFRN
Cc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)sc1C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000040977526	563115491	/nfs/dbraw/zinc/11/54/91/563115491.db2.gz	LOQGFKUJMBBAGB-PTNZTPPNSA-N	0	0	439.446	-0.003	1	5		IBBFRN
CNC(=O)[C@H]1O[C@H](n2cnc3c2ncnc3NCc2cccc([N+](=O)[O-])c2)[C@H](O)[C@@H]1O	ZINC000049018932	563135513	/nfs/dbraw/zinc/13/55/13/563135513.db2.gz	VEZWNXIFXWOTKK-AHXJXLJNSA-N	0	0	429.393	-0.288	1	5		IBBFRN
Nc1nc(NCCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049021017	563135661	/nfs/dbraw/zinc/13/56/61/563135661.db2.gz	MNTYQWINKSBYKY-GDLHICMESA-N	0	0	431.409	-0.417	1	5		IBBFRN
Nc1nc(NCCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049021020	563135662	/nfs/dbraw/zinc/13/56/62/563135662.db2.gz	MNTYQWINKSBYKY-LSCFUAHRSA-N	0	0	431.409	-0.417	1	5		IBBFRN
C[C@H](Cn1nccn1)n1nnc2cc3c(cc2c1=O)nnn([C@H](C)Cn1nccn1)c3=O	ZINC000059186014	563146310	/nfs/dbraw/zinc/14/63/10/563146310.db2.gz	VUAIWGPLGGLBMM-VXGBXAGGSA-N	0	0	434.424	-0.398	1	5		IBBFRN
C[C@H](Cn1ccnn1)n1nnc2cc3c(cc2c1=O)nnn([C@H](C)Cn1ccnn1)c3=O	ZINC000059191111	563146353	/nfs/dbraw/zinc/14/63/53/563146353.db2.gz	QULAZOMMPGRLLR-VXGBXAGGSA-N	0	0	434.424	-0.398	1	5		IBBFRN
Cc1cn([C@@H]2C[C@H](O)[C@@H](CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O	ZINC000095579247	563187002	/nfs/dbraw/zinc/18/70/02/563187002.db2.gz	FFVYTBBWRRJRGN-MJBXVCDLSA-N	0	0	426.407	-0.620	1	5		IBBFRN