smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21	ZINC000498410382	1078573271	/nfs/dbraw/zinc/57/32/71/1078573271.db2.gz	AEOIWMWMMCGTHP-UHFFFAOYSA-N	2	0	419.482	0.805	20	5		HCBDRP
C[NH+](C)CCN(CC[NH+](C)C)S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2	ZINC000609571393	1078478403	/nfs/dbraw/zinc/47/84/03/1078478403.db2.gz	NTVYTNJVBQNIDR-UHFFFAOYSA-N	2	0	402.473	0.480	20	5		HCBDRP
C[NH+]1CC[C@@H](CNC(=O)c2ccc(C(=O)NC[C@H]3CC[N@@H+](C)C3)cc2[N+](=O)[O-])C1	ZINC000609826414	1078546478	/nfs/dbraw/zinc/54/64/78/1078546478.db2.gz	SSLFXOJQJJRTRH-CABCVRRESA-N	2	0	403.483	0.958	20	5		HCBDRP
C[NH+]1CC[C@@H](CNC(=O)c2ccc(C(=O)NC[C@@H]3CC[N@@H+](C)C3)cc2[N+](=O)[O-])C1	ZINC000609826415	1078546577	/nfs/dbraw/zinc/54/65/77/1078546577.db2.gz	SSLFXOJQJJRTRH-GJZGRUSLSA-N	2	0	403.483	0.958	20	5		HCBDRP
C[NH+]1CC[C@H](CNC(=O)c2ccc(C(=O)NC[C@H]3CC[N@@H+](C)C3)cc2[N+](=O)[O-])C1	ZINC000609826416	1078546614	/nfs/dbraw/zinc/54/66/14/1078546614.db2.gz	SSLFXOJQJJRTRH-HUUCEWRRSA-N	2	0	403.483	0.958	20	5		HCBDRP
C[NH+]1CC[C@H](CNC(=O)c2ccc(C(=O)NC[C@@H]3CC[N@@H+](C)C3)cc2[N+](=O)[O-])C1	ZINC000609826417	1078546541	/nfs/dbraw/zinc/54/65/41/1078546541.db2.gz	SSLFXOJQJJRTRH-LSDHHAIUSA-N	2	0	403.483	0.958	20	5		HCBDRP
C[NH+](C)CCNS(=O)(=O)c1ccc(NCCN2CC[NH+](C)CC2)c([N+](=O)[O-])c1	ZINC000619515858	1078909249	/nfs/dbraw/zinc/90/92/49/1078909249.db2.gz	OVRVPIIFKUQPGI-UHFFFAOYSA-N	2	0	414.532	0.094	20	5		HCBDRP
CC(C)N(C)Cc1nn(-c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])c2c1CC[NH2+]C2	ZINC001164683562	719610150	/nfs/dbraw/zinc/61/01/50/719610150.db2.gz	JTOKUBWOIJPMKI-UHFFFAOYSA-N	2	0	415.502	0.466	20	5		HCBDRP
C[NH+](C)C[C@H]1Cn2ccnc2CN(c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])C1	ZINC001164727550	720508702	/nfs/dbraw/zinc/50/87/02/720508702.db2.gz	CFVRHFYVTGJCGH-AWEZNQCLSA-N	2	0	401.475	0.189	20	5		HCBDRP
C[NH+](C)C[C@@H]1Cn2ccnc2CN(c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])C1	ZINC001164727567	720508801	/nfs/dbraw/zinc/50/88/01/720508801.db2.gz	CFVRHFYVTGJCGH-CQSZACIVSA-N	2	0	401.475	0.189	20	5		HCBDRP
C[NH+]1CCN(Cc2cn3c(n2)CN(c2ncc([N+](=O)[O-])c(C4C[NH2+]C4)n2)CC3)CC1	ZINC001164795327	721523612	/nfs/dbraw/zinc/52/36/12/721523612.db2.gz	MSVXLGAGDLHXLT-UHFFFAOYSA-N	2	0	413.486	0.036	20	5		HCBDRP
O=[N+]([O-])c1cnc(N2CC[N@@H+]3C[C@H](OCc4cccnc4)C[C@H]3C2)nc1C1C[NH2+]C1	ZINC001164868305	721198278	/nfs/dbraw/zinc/19/82/78/721198278.db2.gz	MIBYSJSQEXCWCA-DLBZAZTESA-N	2	0	411.466	0.946	20	5		HCBDRP
O=[N+]([O-])c1cnc(N2CC[N@@H+]3C[C@H](OCc4cccnc4)C[C@@H]3C2)nc1C1C[NH2+]C1	ZINC001164868306	721197745	/nfs/dbraw/zinc/19/77/45/721197745.db2.gz	MIBYSJSQEXCWCA-IAGOWNOFSA-N	2	0	411.466	0.946	20	5		HCBDRP
O=[N+]([O-])c1cnc(N2CC[N@@H+]3C[C@@H](OCc4cccnc4)C[C@H]3C2)nc1C1C[NH2+]C1	ZINC001164868307	721196774	/nfs/dbraw/zinc/19/67/74/721196774.db2.gz	MIBYSJSQEXCWCA-IRXDYDNUSA-N	2	0	411.466	0.946	20	5		HCBDRP
O=[N+]([O-])c1cnc(N2CC[N@@H+]3C[C@@H](OCc4cccnc4)C[C@@H]3C2)nc1C1C[NH2+]C1	ZINC001164868308	721198266	/nfs/dbraw/zinc/19/82/66/721198266.db2.gz	MIBYSJSQEXCWCA-SJORKVTESA-N	2	0	411.466	0.946	20	5		HCBDRP
C[NH+](C)CCOCc1ncn2c1CN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)CCC2	ZINC001165005007	722258124	/nfs/dbraw/zinc/25/81/24/722258124.db2.gz	ZUBOXAARHUDWHB-UHFFFAOYSA-N	2	0	416.486	0.757	20	5		HCBDRP
CN(C)C(=O)C[NH+]1CCC2(CCCN2c2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)CC1	ZINC001165013282	721750410	/nfs/dbraw/zinc/75/04/10/721750410.db2.gz	WRMSZVRQEUAIMW-UHFFFAOYSA-N	2	0	403.487	0.595	20	5		HCBDRP