smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]1C[N@@H+](C2CC[NH+](CCn3ccc([N+](=O)[O-])n3)CC2)CCO1	ZINC000176237175	416122061	/nfs/dbraw/zinc/12/20/61/416122061.db2.gz	PHLWQPIBCSDAKX-CYBMUJFWSA-N	2	2	323.397	0.976	10	5		DCBELP
C[C@@H]1C[N@H+](C2CC[NH+](CCn3ccc([N+](=O)[O-])n3)CC2)CCO1	ZINC000176237175	416122064	/nfs/dbraw/zinc/12/20/64/416122064.db2.gz	PHLWQPIBCSDAKX-CYBMUJFWSA-N	2	2	323.397	0.976	10	5		DCBELP
C[N@H+]1C[C@@H]2C[NH+](Cc3ccc(C(N)=O)cc3[N+](=O)[O-])C[C@@H]2C1	ZINC000193635494	395775457	/nfs/dbraw/zinc/77/54/57/395775457.db2.gz	QDYWJBBMANKHDO-BETUJISGSA-N	2	2	304.350	0.687	10	5		DCBELP
C[N@@H+]1C[C@@H]2C[NH+](Cc3ccc(C(N)=O)cc3[N+](=O)[O-])C[C@@H]2C1	ZINC000193635494	395775460	/nfs/dbraw/zinc/77/54/60/395775460.db2.gz	QDYWJBBMANKHDO-BETUJISGSA-N	2	2	304.350	0.687	10	5		DCBELP
C[NH+]1C[C@@H]2C[N@@H+](Cc3ccc(C(N)=O)cc3[N+](=O)[O-])C[C@@H]2C1	ZINC000193635494	395775461	/nfs/dbraw/zinc/77/54/61/395775461.db2.gz	QDYWJBBMANKHDO-BETUJISGSA-N	2	2	304.350	0.687	10	5		DCBELP
C[NH+]1C[C@@H]2C[N@H+](Cc3ccc(C(N)=O)cc3[N+](=O)[O-])C[C@@H]2C1	ZINC000193635494	395775463	/nfs/dbraw/zinc/77/54/63/395775463.db2.gz	QDYWJBBMANKHDO-BETUJISGSA-N	2	2	304.350	0.687	10	5		DCBELP
COc1ccc(C[N@H+](C)CC(=O)N2CC[NH2+]CC2)cc1[N+](=O)[O-]	ZINC000261737865	286302632	/nfs/dbraw/zinc/30/26/32/286302632.db2.gz	NTFFDQPUXYDBAG-UHFFFAOYSA-N	2	2	322.365	0.467	10	5		DCBELP
COc1ccc(C[N@@H+](C)CC(=O)N2CC[NH2+]CC2)cc1[N+](=O)[O-]	ZINC000261737865	286302633	/nfs/dbraw/zinc/30/26/33/286302633.db2.gz	NTFFDQPUXYDBAG-UHFFFAOYSA-N	2	2	322.365	0.467	10	5		DCBELP
Cc1c(C[N@H+](C)CC(=O)N2CC[NH2+]CC2)cccc1[N+](=O)[O-]	ZINC000261931588	396080706	/nfs/dbraw/zinc/08/07/06/396080706.db2.gz	JULBUTUOZJYABX-UHFFFAOYSA-N	2	2	306.366	0.767	10	5		DCBELP
Cc1c(C[N@@H+](C)CC(=O)N2CC[NH2+]CC2)cccc1[N+](=O)[O-]	ZINC000261931588	396080709	/nfs/dbraw/zinc/08/07/09/396080709.db2.gz	JULBUTUOZJYABX-UHFFFAOYSA-N	2	2	306.366	0.767	10	5		DCBELP
C[C@@H]1C[N@@H+](C2CC[NH+](CCn3cc([N+](=O)[O-])cn3)CC2)CCO1	ZINC000157968951	524923857	/nfs/dbraw/zinc/92/38/57/524923857.db2.gz	FJJUDSQAGGIQFO-CYBMUJFWSA-N	2	2	323.397	0.976	10	5		DCBELP
C[C@@H]1C[N@H+](C2CC[NH+](CCn3cc([N+](=O)[O-])cn3)CC2)CCO1	ZINC000157968951	524923871	/nfs/dbraw/zinc/92/38/71/524923871.db2.gz	FJJUDSQAGGIQFO-CYBMUJFWSA-N	2	2	323.397	0.976	10	5		DCBELP
COCCNc1nc[nH+]c(NN2CC[NH+](C)CC2)c1[N+](=O)[O-]	ZINC000040623617	183109751	/nfs/dbraw/zinc/10/97/51/183109751.db2.gz	LYHQQDNZCPMKKV-UHFFFAOYSA-N	2	2	311.346	0.017	10	5		DCBELP
COc1cc(C[NH2+]C[C@H]2C[NH2+]C[C@@H]2O)c([N+](=O)[O-])cc1OC	ZINC000263145433	396202802	/nfs/dbraw/zinc/20/28/02/396202802.db2.gz	CQUPCFKKVVHUQZ-JQWIXIFHSA-N	2	2	311.338	0.282	10	5		DCBELP
CCN(CC)c1nc[nH+]c(NN2CC[NH+](C)CC2)c1[N+](=O)[O-]	ZINC000040607981	183108290	/nfs/dbraw/zinc/10/82/90/183108290.db2.gz	PXDWJPUEUJXXKF-UHFFFAOYSA-N	2	2	309.374	0.805	10	5		DCBELP
C[C@H]1C[N@@H+](C2CC[NH+](CCn3ccc([N+](=O)[O-])n3)CC2)CCO1	ZINC000176237192	416122201	/nfs/dbraw/zinc/12/22/01/416122201.db2.gz	PHLWQPIBCSDAKX-ZDUSSCGKSA-N	2	2	323.397	0.976	10	5		DCBELP
C[C@H]1C[N@H+](C2CC[NH+](CCn3ccc([N+](=O)[O-])n3)CC2)CCO1	ZINC000176237192	416122204	/nfs/dbraw/zinc/12/22/04/416122204.db2.gz	PHLWQPIBCSDAKX-ZDUSSCGKSA-N	2	2	323.397	0.976	10	5		DCBELP
O=[N+]([O-])c1ccc(OC(F)F)c(C[NH2+]C[C@@H]2C[NH2+]C[C@H]2O)c1	ZINC000263254432	396209404	/nfs/dbraw/zinc/20/94/04/396209404.db2.gz	QJSAIFYTTIVBBC-MWLCHTKSSA-N	2	2	317.292	0.866	10	5		DCBELP
O=[N+]([O-])c1ccc(OC(F)F)c(C[NH2+]C[C@@H]2C[NH2+]C[C@@H]2O)c1	ZINC000263254430	396209621	/nfs/dbraw/zinc/20/96/21/396209621.db2.gz	QJSAIFYTTIVBBC-KOLCDFICSA-N	2	2	317.292	0.866	10	5		DCBELP
COc1cc(C[NH2+]C[C@@H]2C[NH2+]C[C@@H]2O)c([N+](=O)[O-])cc1OC	ZINC000263145436	396202968	/nfs/dbraw/zinc/20/29/68/396202968.db2.gz	CQUPCFKKVVHUQZ-PWSUYJOCSA-N	2	2	311.338	0.282	10	5		DCBELP
C[C@H]1C[N@@H+](C2CC[NH+](CCn3cc([N+](=O)[O-])cn3)CC2)CCO1	ZINC000157969098	524578210	/nfs/dbraw/zinc/57/82/10/524578210.db2.gz	FJJUDSQAGGIQFO-ZDUSSCGKSA-N	2	2	323.397	0.976	10	5		DCBELP
C[C@H]1C[N@H+](C2CC[NH+](CCn3cc([N+](=O)[O-])cn3)CC2)CCO1	ZINC000157969098	524578211	/nfs/dbraw/zinc/57/82/11/524578211.db2.gz	FJJUDSQAGGIQFO-ZDUSSCGKSA-N	2	2	323.397	0.976	10	5		DCBELP
COc1ccc([N+](=O)[O-])cc1C[N@H+](C)CC(=O)N1CC[NH2+]CC1	ZINC000261631629	416335600	/nfs/dbraw/zinc/33/56/00/416335600.db2.gz	CBENFXRLTNSYPB-UHFFFAOYSA-N	2	2	322.365	0.467	10	5		DCBELP
COc1ccc([N+](=O)[O-])cc1C[N@@H+](C)CC(=O)N1CC[NH2+]CC1	ZINC000261631629	416335601	/nfs/dbraw/zinc/33/56/01/416335601.db2.gz	CBENFXRLTNSYPB-UHFFFAOYSA-N	2	2	322.365	0.467	10	5		DCBELP
COc1cc(C[NH2+]C[C@@H]2C[NH2+]C[C@H]2O)c([N+](=O)[O-])cc1OC	ZINC000263145439	396203063	/nfs/dbraw/zinc/20/30/63/396203063.db2.gz	CQUPCFKKVVHUQZ-ZYHUDNBSSA-N	2	2	311.338	0.282	10	5		DCBELP
O=[N+]([O-])c1ccc(OC(F)F)c(C[NH2+]C[C@H]2C[NH2+]C[C@@H]2O)c1	ZINC000263254433	396209063	/nfs/dbraw/zinc/20/90/63/396209063.db2.gz	QJSAIFYTTIVBBC-ONGXEEELSA-N	2	2	317.292	0.866	10	5		DCBELP
COc1cc(C[NH2+]C[C@H]2C[NH2+]C[C@H]2O)c([N+](=O)[O-])cc1OC	ZINC000263145430	396202566	/nfs/dbraw/zinc/20/25/66/396202566.db2.gz	CQUPCFKKVVHUQZ-CMPLNLGQSA-N	2	2	311.338	0.282	10	5		DCBELP