smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+]1CCN(CCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000022913978	436122607	/nfs/dbraw/zinc/12/26/07/436122607.db2.gz	KWNJYGXAIXQEPF-UHFFFAOYSA-N	1	0	342.421	0.511	40	5		ECBBRO
C[NH2+]CCC[NH2+][C@@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1C)C(=O)[O-]	ZINC000005258398	435986413	/nfs/dbraw/zinc/98/64/13/435986413.db2.gz	AKDZWIIMFADRBZ-ZDUSSCGKSA-N	1	0	338.364	0.884	40	5		ECBBRO
[NH2+]=C(Nc1ccc([N+](=O)[O-])cn1)N1CCN(C(=O)[C@H]2CCCO2)CC1	ZINC000253572318	436847610	/nfs/dbraw/zinc/84/76/10/436847610.db2.gz	QARPHMSPLCTKQX-GFCCVEGCSA-N	1	0	348.363	0.660	40	5		ECBBRO
CC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000013545986	545656780	/nfs/dbraw/zinc/65/67/80/545656780.db2.gz	NVTKZNQMDICGHC-GFCCVEGCSA-N	1	0	336.352	0.301	40	5		ECBBRO
C[NH2+]CCC[NH2+][C@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1C)C(=O)[O-]	ZINC000005258399	210427232	/nfs/dbraw/zinc/42/72/32/210427232.db2.gz	AKDZWIIMFADRBZ-CYBMUJFWSA-N	1	0	338.364	0.884	40	5		ECBBRO
C[NH+](C)CCNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	ZINC000013669509	436065334	/nfs/dbraw/zinc/06/53/34/436065334.db2.gz	QIXLMDAWYKJAIS-UHFFFAOYSA-N	1	0	344.393	0.039	40	5		ECBBRO
CO[C@H](C)[C@](O)(C(=O)OCC1=CC[N@+]2(C)CC[C@H](O)[C@@H]12)C(C)C	ZINC000253614746	436847060	/nfs/dbraw/zinc/84/70/60/436847060.db2.gz	ATTSKHOTAFAWSP-MAPLJDINSA-N	1	0	328.429	0.471	40	5	biogenic,in-vitro	ECBBRO
CN(C)n1ccc2nc3ccn(CCC[NH+](C)C)c(=O)c3cc2c1=O	ZINC000040398654	213298101	/nfs/dbraw/zinc/29/81/01/213298101.db2.gz	IDKRKXJKKIUIMQ-UHFFFAOYSA-N	1	0	341.415	0.861	40	5		ECBBRO
C[NH+]1CCN(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	ZINC000022914082	212333902	/nfs/dbraw/zinc/33/39/02/212333902.db2.gz	VPLLZZYKJRJGSL-UHFFFAOYSA-N	1	0	328.394	0.121	40	5		ECBBRO
C[NH+](C)CCCn1ccc2nc3ccn(CCO)c(=O)c3cc2c1=O	ZINC000038829049	213226384	/nfs/dbraw/zinc/22/63/84/213226384.db2.gz	QHLHMNIRWMSSQT-UHFFFAOYSA-N	1	0	342.399	0.655	40	5		ECBBRO
CO[C@H](C)[C@](O)(C(=O)OCC1=CC[N+]2(C)CC[C@@H](O)[C@@H]12)C(C)C	ZINC000032123914	436234704	/nfs/dbraw/zinc/23/47/04/436234704.db2.gz	ATTSKHOTAFAWSP-JFFTXXFLSA-N	1	0	328.429	0.471	40	5		ECBBRO
Cc1ccc(S(=O)(=O)NCCN2CC[NH+](C)CC2)cc1[N+](=O)[O-]	ZINC000023227974	202100217	/nfs/dbraw/zinc/10/02/17/202100217.db2.gz	HPQZUIVXMUCHOZ-UHFFFAOYSA-N	1	0	342.421	0.429	40	5		ECBBRO
CO[C@H](C)[C@](O)(C(=O)OCC1=CC[N@+]2(C)CC[C@H](O)[C@H]12)C(C)C	ZINC000253614745	436848209	/nfs/dbraw/zinc/84/82/09/436848209.db2.gz	ATTSKHOTAFAWSP-FHFUIKRASA-N	1	0	328.429	0.471	40	5	biogenic,in-vitro	ECBBRO
CO[C@H](C)[C@](O)(C(=O)OCC1=CC[N@+]2(C)CC[C@@H](O)[C@H]12)C(C)C	ZINC000253614744	436848440	/nfs/dbraw/zinc/84/84/40/436848440.db2.gz	ATTSKHOTAFAWSP-CNGORYIKSA-N	1	0	328.429	0.471	40	5	biogenic,in-vitro	ECBBRO
[NH2+]=C(Nc1ccc([N+](=O)[O-])cn1)N1CCN(C(=O)[C@@H]2CCCO2)CC1	ZINC000225237783	564132322	/nfs/dbraw/zinc/13/23/22/564132322.db2.gz	QARPHMSPLCTKQX-LBPRGKRZSA-N	1	0	348.363	0.660	40	5		ECBBRO
[NH2+]=C(Nc1ccc([N+](=O)[O-])cn1)N1CCN(c2ncccn2)CC1	ZINC000225238340	564132324	/nfs/dbraw/zinc/13/23/24/564132324.db2.gz	NEBLYUPTQITBTG-UHFFFAOYSA-N	1	0	328.336	0.949	40	5		ECBBRO
C[NH+]1CCN(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	ZINC000023237242	212362549	/nfs/dbraw/zinc/36/25/49/212362549.db2.gz	ZGNKAWXSTPQORR-UHFFFAOYSA-N	1	0	328.394	0.121	40	5		ECBBRO
C[NH+]1CCN(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000022914088	212334728	/nfs/dbraw/zinc/33/47/28/212334728.db2.gz	VMUWLAUPKNDQDQ-UHFFFAOYSA-N	1	0	328.394	0.121	40	5		ECBBRO
CO[C@@H](C)[C@](O)(C(=O)OCC1=CC[N+]2(C)CC[C@@H](O)[C@@H]12)C(C)C	ZINC000032123913	436234961	/nfs/dbraw/zinc/23/49/61/436234961.db2.gz	ATTSKHOTAFAWSP-UMNVRSRASA-N	1	0	328.429	0.471	40	5		ECBBRO
C[C@@]1([NH2+]CCNCc2ccc([N+](=O)[O-])cc2)CCS(=O)(=O)C1	ZINC000575421397	438748321	/nfs/dbraw/zinc/74/83/21/438748321.db2.gz	QEEQIUXGXHYELU-CQSZACIVSA-N	1	0	327.406	0.851	40	5		ECBBRO
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCN1CC[NH+](C)CC1	ZINC000023247105	212363236	/nfs/dbraw/zinc/36/32/36/212363236.db2.gz	MFALVLRJVCUDOC-UHFFFAOYSA-N	1	0	342.421	0.429	40	5		ECBBRO
CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000004899589	210315775	/nfs/dbraw/zinc/31/57/75/210315775.db2.gz	NVTKZNQMDICGHC-LBPRGKRZSA-N	1	0	336.352	0.301	40	5		ECBBRO
C[NH+]1CCN(CCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	ZINC000013668029	436064692	/nfs/dbraw/zinc/06/46/92/436064692.db2.gz	CNRKUQANZZSNIK-UHFFFAOYSA-N	1	0	342.421	0.511	40	5		ECBBRO
[NH2+]=C(Nc1ncccc1[N+](=O)[O-])N1CCN(c2ncccn2)CC1	ZINC000225245144	436710855	/nfs/dbraw/zinc/71/08/55/436710855.db2.gz	XPFILIOTBDAHME-UHFFFAOYSA-N	1	0	328.336	0.949	40	5		ECBBRO
C[C@]1([NH2+]CCNCc2ccc([N+](=O)[O-])cc2)CCS(=O)(=O)C1	ZINC000575421396	438748714	/nfs/dbraw/zinc/74/87/14/438748714.db2.gz	QEEQIUXGXHYELU-AWEZNQCLSA-N	1	0	327.406	0.851	40	5		ECBBRO
CN(C)n1ccc2nc3ccn(CC[NH+](C)C)c(=O)c3cc2c1=O	ZINC000040398653	213297750	/nfs/dbraw/zinc/29/77/50/213297750.db2.gz	MAMDGKGYMABYOH-UHFFFAOYSA-N	1	0	327.388	0.471	40	5		ECBBRO
CC[N+](C)(CC)CCOC(=O)Cn1c(=O)[nH]c2ccccc2c1=O	ZINC000005399864	435989218	/nfs/dbraw/zinc/98/92/18/435989218.db2.gz	DBABVMMDJXTLOU-UHFFFAOYSA-O	1	0	334.396	0.719	40	5		ECBBRO