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)CN1C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2O)C1=O	ZINC000408547915	533501849	/nfs/dbraw/zinc/50/18/49/533501849.db2.gz	ASVVMPKOZAZBIL-VMPITWQZSA-N	0	2	321.245	0.366	40	5		DCBBLN
O=C(CN1C(=O)CSC1=O)Nc1cc([N+](=O)[O-])ccc1O	ZINC000016905347	182064335	/nfs/dbraw/zinc/06/43/35/182064335.db2.gz	BVUZSTDMAAYAIJ-UHFFFAOYSA-N	0	2	311.275	0.934	40	5		DCBBLN
Cc1nnc(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)n1N	ZINC000409158037	239275626	/nfs/dbraw/zinc/27/56/26/239275626.db2.gz	XAQVUOWQNIVHJR-UHFFFAOYSA-N	0	2	324.322	0.645	40	5		DCBBLN
COC(=O)C1(C(=O)OC)C([N+](=O)[O-])[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000003037799	395682317	/nfs/dbraw/zinc/68/23/17/395682317.db2.gz	HDMQXVNDRKQUII-VHSXEESVSA-N	0	2	324.245	0.670	40	5		DCBBLN
COC(=O)CN1C(=O)N/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O	ZINC000109123428	395796075	/nfs/dbraw/zinc/79/60/75/395796075.db2.gz	ZNMAZCQOZLQEDI-XBXARRHUSA-N	0	2	321.245	0.366	40	5		DCBBLN
NC(=O)c1ccc(Sc2nc(O)cc(=O)[nH]2)c([N+](=O)[O-])c1	ZINC000016384437	415154294	/nfs/dbraw/zinc/15/42/94/415154294.db2.gz	PWTOOGBEOSMZPY-UHFFFAOYSA-N	0	2	308.275	0.634	40	5		DCBBLN
CS(=O)(=O)Nc1ccc([N+](=O)[O-])c(NS(C)(=O)=O)c1	ZINC000016248546	295539747	/nfs/dbraw/zinc/53/97/47/295539747.db2.gz	DTGZAUDFEFFZTJ-UHFFFAOYSA-N	0	2	309.325	0.338	40	5		DCBBLN
COC(=O)C1(C(=O)OC)C([N+](=O)[O-])[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000003037801	180977807	/nfs/dbraw/zinc/97/78/07/180977807.db2.gz	HDMQXVNDRKQUII-UWVGGRQHSA-N	0	2	324.245	0.670	40	5		DCBBLN
O=C([O-])C[N@H+]1C[C@]2([N+](=O)[O-])C[C@@]([N+](=O)[O-])(CC=C2Cl)C1	ZINC000004548216	304068057	/nfs/dbraw/zinc/06/80/57/304068057.db2.gz	NYIRDBZKDUVJMT-VHSXEESVSA-N	0	2	305.674	0.334	40	5		DCBBLN
O=C([O-])C[N@@H+]1C[C@]2([N+](=O)[O-])C[C@@]([N+](=O)[O-])(CC=C2Cl)C1	ZINC000004548216	304068060	/nfs/dbraw/zinc/06/80/60/304068060.db2.gz	NYIRDBZKDUVJMT-VHSXEESVSA-N	0	2	305.674	0.334	40	5		DCBBLN
Nc1[nH]c(-c2ccccc2)nc2nc3nc(=O)[nH]c(=O)c3nc12	ZINC000005593685	415133461	/nfs/dbraw/zinc/13/34/61/415133461.db2.gz	QKFAERULWOMWLQ-UHFFFAOYSA-N	0	2	307.273	0.199	40	5		DCBBLN
COC(=O)CN1C(=O)N/C(=C/c2cc([N+](=O)[O-])ccc2O)C1=O	ZINC000110284441	395801129	/nfs/dbraw/zinc/80/11/29/395801129.db2.gz	OAQQFORKUCQDQK-WEVVVXLNSA-N	0	2	321.245	0.366	40	5		DCBBLN
COc1ccc(O)c(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1	ZINC000006170186	395682991	/nfs/dbraw/zinc/68/29/91/395682991.db2.gz	VRDZJFNNBWVDHT-DUXPYHPUSA-N	0	2	305.246	0.856	40	5		DCBBLN
COC(=O)C1(C(=O)OC)C([N+](=O)[O-])[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000003037803	395682256	/nfs/dbraw/zinc/68/22/56/395682256.db2.gz	HDMQXVNDRKQUII-NXEZZACHSA-N	0	2	324.245	0.670	40	5		DCBBLN
COC(=O)C1(C(=O)OC)C([N+](=O)[O-])[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000003037805	395682343	/nfs/dbraw/zinc/68/23/43/395682343.db2.gz	HDMQXVNDRKQUII-ZJUUUORDSA-N	0	2	324.245	0.670	40	5		DCBBLN