smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(COc2ccc([C@H]3C([N+](=O)[O-])[C@]4([NH2+][C@H]3C)C(=O)Nc3ccccc34)cc2)cc1	ZINC000408566097	557417237	/nfs/dbraw/zinc/41/72/37/557417237.db2.gz	MTVDOZZVTKARKV-KFYFGDLISA-N	1	2	443.503	4.142	40	5		IIBBLO
Cc1ccc(COc2ccc([C@H]3[C@@H]([N+](=O)[O-])[C@]4([NH2+][C@H]3C)C(=O)Nc3ccccc34)cc2)cc1	ZINC000408566097	557417241	/nfs/dbraw/zinc/41/72/41/557417241.db2.gz	MTVDOZZVTKARKV-KFYFGDLISA-N	1	2	443.503	4.142	40	5		IIBBLO
S=C(Nc1ccc2[nH]c3nc4ccccc4nc3c2c1)N1CCN(c2cccc[nH+]2)CC1	ZINC000408974926	556905478	/nfs/dbraw/zinc/90/54/78/556905478.db2.gz	FYIWRKOZCSOJAU-UHFFFAOYSA-N	1	2	439.548	4.178	40	5		IIBBLO
COc1ccc(NC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)c([N+](=O)[O-])c1	ZINC000012876248	524493731	/nfs/dbraw/zinc/49/37/31/524493731.db2.gz	UHQWOLZSYSHYKL-UHFFFAOYSA-N	1	2	426.498	4.031	40	5		IIBBLO
O=C(c1ccco1)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12	ZINC000035828091	526831852	/nfs/dbraw/zinc/83/18/52/526831852.db2.gz	LXLYGQMNQNVYNM-PTGPVQHPSA-N	1	2	443.459	4.096	40	5		IIBBLO
O=C(c1ccco1)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12	ZINC000035828091	526831855	/nfs/dbraw/zinc/83/18/55/526831855.db2.gz	LXLYGQMNQNVYNM-PTGPVQHPSA-N	1	2	443.459	4.096	40	5		IIBBLO
CC(C)Nc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1	ZINC000329027706	569322011	/nfs/dbraw/zinc/32/20/11/569322011.db2.gz	PSWUMKAIWXHFIK-UHFFFAOYSA-N	1	2	447.417	4.227	40	5		IIBBLO
Cc1ccc(COc2ccc([C@H]3C([N+](=O)[O-])[C@]4([NH2+][C@H]3C)C(=O)Nc3ccccc34)cc2)cc1	ZINC000408566103	557417099	/nfs/dbraw/zinc/41/70/99/557417099.db2.gz	MTVDOZZVTKARKV-WRSRFLKKSA-N	1	2	443.503	4.142	40	5		IIBBLO
Cc1ccc(COc2ccc([C@@H]3[C@H](C)[NH2+][C@]4(C(=O)Nc5ccccc54)[C@H]3[N+](=O)[O-])cc2)cc1	ZINC000408566103	557417102	/nfs/dbraw/zinc/41/71/02/557417102.db2.gz	MTVDOZZVTKARKV-WRSRFLKKSA-N	1	2	443.503	4.142	40	5		IIBBLO
O=[N+]([O-])c1cccc(-c2noc([C@@H]3C[C@@H](O)C[N@H+]3Cc3ccc(-c4ccccn4)cc3)n2)c1	ZINC000015674887	560231315	/nfs/dbraw/zinc/23/13/15/560231315.db2.gz	HAGCMESEZVVBDK-IRLDBZIGSA-N	1	2	443.463	4.015	40	5	biogenic,in-vitro	IIBBLO
O=[N+]([O-])c1cccc(-c2noc([C@@H]3C[C@@H](O)C[N@@H+]3Cc3ccc(-c4ccccn4)cc3)n2)c1	ZINC000015674887	560231317	/nfs/dbraw/zinc/23/13/17/560231317.db2.gz	HAGCMESEZVVBDK-IRLDBZIGSA-N	1	2	443.463	4.015	40	5	biogenic,in-vitro	IIBBLO
S=C(Oc1ccc2nc3[nH]c4ccccc4c3nc2c1)N1CCN(c2cccc[nH+]2)CC1	ZINC000038206890	569259098	/nfs/dbraw/zinc/25/90/98/569259098.db2.gz	YGHFGKNEUHSVLP-UHFFFAOYSA-N	1	2	440.532	4.145	40	5		IIBBLO
C[N@@H+]1C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccc(F)cc12	ZINC000036550901	569117422	/nfs/dbraw/zinc/11/74/22/569117422.db2.gz	NIYHWFXNKHYQTN-UWUFEASWSA-N	1	2	445.450	4.110	40	5		IIBBLO
C[N@H+]1C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccc(F)cc12	ZINC000036550901	569117423	/nfs/dbraw/zinc/11/74/23/569117423.db2.gz	NIYHWFXNKHYQTN-UWUFEASWSA-N	1	2	445.450	4.110	40	5		IIBBLO
CC(C)Nc1nc(NCc2ccccc2[N+](=O)[O-])cc(-c2cccc(OC(F)(F)F)c2)[nH+]1	ZINC000329071410	569322979	/nfs/dbraw/zinc/32/29/79/569322979.db2.gz	ZPEHLOPTYRKWPH-UHFFFAOYSA-N	1	2	447.417	4.227	40	5		IIBBLO
Cc1ccc(NC(=O)N2Cc3[nH+]c[nH]c3C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1	ZINC000015676036	560094658	/nfs/dbraw/zinc/09/46/58/560094658.db2.gz	OFRROZNHFKWTIB-IBGZPJMESA-N	1	2	445.439	4.008	40	5	biogenic,in-vitro	IIBBLO
Cc1ccc(NC(=O)N2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1	ZINC000015676036	560094659	/nfs/dbraw/zinc/09/46/59/560094659.db2.gz	OFRROZNHFKWTIB-IBGZPJMESA-N	1	2	445.439	4.008	40	5	biogenic,in-vitro	IIBBLO
Cc1ccc(COc2ccc([C@H]3C([N+](=O)[O-])[C@@]4([NH2+][C@H]3C)C(=O)Nc3ccccc34)cc2)cc1	ZINC000408566101	557418420	/nfs/dbraw/zinc/41/84/20/557418420.db2.gz	MTVDOZZVTKARKV-KJPXCWHJSA-N	1	2	443.503	4.142	40	5		IIBBLO
Cc1ccc(COc2ccc([C@@H]3[C@H](C)[NH2+][C@@]4(C(=O)Nc5ccccc54)[C@H]3[N+](=O)[O-])cc2)cc1	ZINC000408566101	557418423	/nfs/dbraw/zinc/41/84/23/557418423.db2.gz	MTVDOZZVTKARKV-KJPXCWHJSA-N	1	2	443.503	4.142	40	5		IIBBLO
C[N@@H+]1C[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12	ZINC000035828088	524013306	/nfs/dbraw/zinc/01/33/06/524013306.db2.gz	UCKQUOYGFUKWRC-UWUFEASWSA-N	1	2	445.450	4.110	40	5		IIBBLO
C[N@H+]1C[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12	ZINC000035828088	524013309	/nfs/dbraw/zinc/01/33/09/524013309.db2.gz	UCKQUOYGFUKWRC-UWUFEASWSA-N	1	2	445.450	4.110	40	5		IIBBLO
CC(C)Nc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1	ZINC000329060307	569322997	/nfs/dbraw/zinc/32/29/97/569322997.db2.gz	WLGNYJDELPXXCX-UHFFFAOYSA-N	1	2	447.417	4.227	40	5		IIBBLO
C[N@@H+]1C[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12	ZINC000035808617	524014142	/nfs/dbraw/zinc/01/41/42/524014142.db2.gz	KREHSFWSVJADLV-LERMDLETSA-N	1	2	433.489	4.032	40	5		IIBBLO
C[N@H+]1C[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12	ZINC000035808617	524014145	/nfs/dbraw/zinc/01/41/45/524014145.db2.gz	KREHSFWSVJADLV-LERMDLETSA-N	1	2	433.489	4.032	40	5		IIBBLO
Cc1ccc(NC(=O)COC(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)cc1[N+](=O)[O-]	ZINC000408669887	557427096	/nfs/dbraw/zinc/42/70/96/557427096.db2.gz	PJJVHAHHYKZTCQ-UHFFFAOYSA-N	1	2	447.491	4.087	40	5		IIBBLO
COc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1	ZINC000012876262	522976844	/nfs/dbraw/zinc/97/68/44/522976844.db2.gz	ZNEBILZCWFYHNC-UHFFFAOYSA-N	1	2	426.498	4.031	40	5		IIBBLO
O=C(c1ccco1)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12	ZINC000035828092	526832235	/nfs/dbraw/zinc/83/22/35/526832235.db2.gz	LXLYGQMNQNVYNM-DYZUWXGSSA-N	1	2	443.459	4.096	40	5		IIBBLO
O=C(c1ccco1)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12	ZINC000035828092	526832239	/nfs/dbraw/zinc/83/22/39/526832239.db2.gz	LXLYGQMNQNVYNM-DYZUWXGSSA-N	1	2	443.459	4.096	40	5		IIBBLO
O=C(c1ccco1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12	ZINC000015972399	568861315	/nfs/dbraw/zinc/86/13/15/568861315.db2.gz	LXLYGQMNQNVYNM-RHQSAMMMSA-N	1	2	443.459	4.096	40	5		IIBBLO
O=C(c1ccco1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12	ZINC000015972399	568861316	/nfs/dbraw/zinc/86/13/16/568861316.db2.gz	LXLYGQMNQNVYNM-RHQSAMMMSA-N	1	2	443.459	4.096	40	5		IIBBLO
O=C(c1ccc2sc3nc4ccccc4nc3c2c1)N1CCN(c2cccc[nH+]2)CC1	ZINC000408974589	556905175	/nfs/dbraw/zinc/90/51/75/556905175.db2.gz	BQKXQFZOXGXEIE-UHFFFAOYSA-N	1	2	425.517	4.355	40	5		IIBBLO
CCOC(=O)N1CC[NH+](CCOc2c(C3CCCCC3)cc(Cl)cc2[N+](=O)[O-])CC1	ZINC000031923365	569458386	/nfs/dbraw/zinc/45/83/86/569458386.db2.gz	ZVRIYIKCGMPHLP-UHFFFAOYSA-N	1	2	439.940	4.449	40	5		IIBBLO
O=C(C[N@@H+]1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1	ZINC000035828020	526804121	/nfs/dbraw/zinc/80/41/21/526804121.db2.gz	AVMXLAFLBQCGDD-PUHATCMVSA-N	1	2	427.476	4.041	40	5		IIBBLO
O=C(C[N@H+]1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1	ZINC000035828020	526804123	/nfs/dbraw/zinc/80/41/23/526804123.db2.gz	AVMXLAFLBQCGDD-PUHATCMVSA-N	1	2	427.476	4.041	40	5		IIBBLO
Cc1ccc(COc2ccc([C@H]3C([N+](=O)[O-])[C@@]4([NH2+][C@H]3C)C(=O)Nc3ccccc34)cc2)cc1	ZINC000408566093	557417376	/nfs/dbraw/zinc/41/73/76/557417376.db2.gz	MTVDOZZVTKARKV-AGJVCJGDSA-N	1	2	443.503	4.142	40	5		IIBBLO
Cc1ccc(COc2ccc([C@H]3[C@@H]([N+](=O)[O-])[C@@]4([NH2+][C@H]3C)C(=O)Nc3ccccc34)cc2)cc1	ZINC000408566093	557417379	/nfs/dbraw/zinc/41/73/79/557417379.db2.gz	MTVDOZZVTKARKV-AGJVCJGDSA-N	1	2	443.503	4.142	40	5		IIBBLO
C[N@@H+]1C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12	ZINC000036550272	569117410	/nfs/dbraw/zinc/11/74/10/569117410.db2.gz	NHQIVFXMURBVAS-UWUFEASWSA-N	1	2	445.450	4.110	40	5		IIBBLO
C[N@H+]1C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12	ZINC000036550272	569117411	/nfs/dbraw/zinc/11/74/11/569117411.db2.gz	NHQIVFXMURBVAS-UWUFEASWSA-N	1	2	445.450	4.110	40	5		IIBBLO