smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[NH3+][C@H]1CS(=O)(=O)c2ccc([N+](=O)[O-])cc21	ZINC000685965569	538911912	/nfs/dbraw/zinc/91/19/12/538911912.db2.gz	JVNXHLQABKLOSY-ZETCQYMHSA-N	1	1	228.229	0.382	10	5		BCBEMO
[NH3+]CCc1nnc(-c2ccc([N+](=O)[O-])cc2)[nH]1	ZINC000061844088	384792048	/nfs/dbraw/zinc/79/20/48/384792048.db2.gz	DZHNJZJCFGXNLK-UHFFFAOYSA-N	1	1	233.231	0.881	10	5		BCBEMO
[NH3+]CC(F)(F)CNc1ccc([N+](=O)[O-])nc1	ZINC000164923923	385329954	/nfs/dbraw/zinc/32/99/54/385329954.db2.gz	WUKPCXZZLFSTBX-UHFFFAOYSA-N	1	1	232.190	0.996	10	5		BCBEMO
CNC(=O)C[NH2+]Cc1cc(F)ccc1[N+](=O)[O-]	ZINC000035308223	173277435	/nfs/dbraw/zinc/27/74/35/173277435.db2.gz	HJINJCIITSUNOD-UHFFFAOYSA-N	1	1	241.222	0.570	10	5		BCBEMO
COC(=O)C[C@H]([NH3+])c1ccc([N+](=O)[O-])o1	ZINC000095638312	644760565	/nfs/dbraw/zinc/76/05/65/644760565.db2.gz	CLCOFAWLKQHPGS-YFKPBYRVSA-N	1	1	214.177	0.751	10	5		BCBEMO
Cc1nn([C@H]2CC[N@H+](C)C2)c(N)c1[N+](=O)[O-]	ZINC000061989983	180393493	/nfs/dbraw/zinc/39/34/93/180393493.db2.gz	AWZACDUGVOEPMV-ZETCQYMHSA-N	1	1	225.252	0.559	10	5		BCBEMO
[NH3+]CC(=O)OCCc1ccc([N+](=O)[O-])cc1	ZINC000584604687	358263702	/nfs/dbraw/zinc/26/37/02/358263702.db2.gz	HWXRCKIDDHZZSR-UHFFFAOYSA-N	1	1	224.216	0.639	10	5		BCBEMO
COC(=O)[C@H]([NH3+])[C@H](C[N+](=O)[O-])c1ccccc1	ZINC000584608722	358269131	/nfs/dbraw/zinc/26/91/31/358269131.db2.gz	PIUKDQKHEIEGJT-NXEZZACHSA-N	1	1	238.243	0.547	10	5		BCBEMO
COc1cc([C@@H]([NH3+])CO)cc([N+](=O)[O-])c1O	ZINC000072198633	343069292	/nfs/dbraw/zinc/06/92/92/343069292.db2.gz	NGCGBOZPHGDRNZ-LURJTMIESA-N	1	1	228.204	0.301	10	5		BCBEMO
COC(=O)[C@H]([NH3+])Cc1ccc(F)c([N+](=O)[O-])c1	ZINC000044328964	345025769	/nfs/dbraw/zinc/02/57/69/345025769.db2.gz	QNQPGYLFHQYROU-MRVPVSSYSA-N	1	1	242.206	0.777	10	5		BCBEMO
Cc1nn([C@@H]2CC[N@H+](C)C2)c(N)c1[N+](=O)[O-]	ZINC000061989982	180391812	/nfs/dbraw/zinc/39/18/12/180391812.db2.gz	AWZACDUGVOEPMV-SSDOTTSWSA-N	1	1	225.252	0.559	10	5		BCBEMO
C[N@@H+]1CC[C@@H](NCc2ccc([N+](=O)[O-])o2)C1	ZINC000042545671	173123201	/nfs/dbraw/zinc/12/32/01/173123201.db2.gz	CBXXWGLJHJJHTG-MRVPVSSYSA-N	1	1	225.248	0.982	10	5		BCBEMO
C[N@H+]1CC[C@@H](NCc2ccc([N+](=O)[O-])o2)C1	ZINC000042545671	173123203	/nfs/dbraw/zinc/12/32/03/173123203.db2.gz	CBXXWGLJHJJHTG-MRVPVSSYSA-N	1	1	225.248	0.982	10	5		BCBEMO
C[NH+]1CCN(c2cncc([N+](=O)[O-])c2N)CC1	ZINC000215990565	342729788	/nfs/dbraw/zinc/72/97/88/342729788.db2.gz	UQUGWIRUISAIJG-UHFFFAOYSA-N	1	1	237.263	0.324	10	5		BCBEMO
COC(=O)[C@@H]([NH3+])Cc1ccc([N+](=O)[O-])c(F)c1	ZINC000038255352	372527390	/nfs/dbraw/zinc/52/73/90/372527390.db2.gz	IKJMTRLPXLXIMC-QMMMGPOBSA-N	1	1	242.206	0.777	10	5		BCBEMO
[NH3+]CCc1nc(Cc2ccc([N+](=O)[O-])cc2)n[nH]1	ZINC000072236562	384842401	/nfs/dbraw/zinc/84/24/01/384842401.db2.gz	KKAJRFKMQIYTDZ-UHFFFAOYSA-N	1	1	247.258	0.805	10	5		BCBEMO
Cn1cnc([N+](=O)[O-])c1NCC(F)(F)C[NH3+]	ZINC000164921438	385323293	/nfs/dbraw/zinc/32/32/93/385323293.db2.gz	WZNPABJDFNIOEO-UHFFFAOYSA-N	1	1	235.194	0.334	10	5		BCBEMO
CC[N@H+]1CC[C@@H](Nc2ccncc2[N+](=O)[O-])C1	ZINC000389410341	346253499	/nfs/dbraw/zinc/25/34/99/346253499.db2.gz	RVFKTBBSYBGNSQ-SECBINFHSA-N	1	1	236.275	0.918	10	5		BCBEMO
CC[N@H+]1CC[C@H](Nc2c([N+](=O)[O-])ncn2C)C1	ZINC000389111864	350078679	/nfs/dbraw/zinc/07/86/79/350078679.db2.gz	AOIKAOMJPLADOJ-QMMMGPOBSA-N	1	1	239.279	0.834	10	5		BCBEMO
Cn1cc[nH+]c1CCNc1ncc([N+](=O)[O-])cn1	ZINC000040639555	188396895	/nfs/dbraw/zinc/39/68/95/188396895.db2.gz	GOQCKTNFCWLLOI-UHFFFAOYSA-N	1	1	248.246	0.773	10	5		BCBEMO
COC(=O)[C@H]([NH3+])Cc1cccc([N+](=O)[O-])c1C	ZINC000069553571	359320174	/nfs/dbraw/zinc/32/01/74/359320174.db2.gz	WOQCLGGHUGFNQV-SECBINFHSA-N	1	1	238.243	0.946	10	5		BCBEMO
C[N@H+]1CC[C@@H](Nc2ncc([N+](=O)[O-])cn2)C1	ZINC000042547947	173125287	/nfs/dbraw/zinc/12/52/87/173125287.db2.gz	DHKQASYGGSVWLE-SSDOTTSWSA-N	1	1	223.236	0.501	10	5		BCBEMO
COc1ccc([C@@H]([NH3+])CN)cc1[N+](=O)[O-]	ZINC000072200784	343069582	/nfs/dbraw/zinc/06/95/82/343069582.db2.gz	FMZQURVEPYDXIB-ZETCQYMHSA-N	1	1	211.221	0.562	10	5		BCBEMO
Cc1nn(C)c(N[C@H]2CC[N@@H+](C)C2)c1[N+](=O)[O-]	ZINC000042548127	180359536	/nfs/dbraw/zinc/35/95/36/180359536.db2.gz	DPCJZQCYIBVRPG-QMMMGPOBSA-N	1	1	239.279	0.753	10	5		BCBEMO
[NH3+]CC(F)(F)CNc1ncc([N+](=O)[O-])cn1	ZINC000164924200	385331030	/nfs/dbraw/zinc/33/10/30/385331030.db2.gz	XZBSHPXLSMZCBQ-UHFFFAOYSA-N	1	1	233.178	0.391	10	5		BCBEMO
COc1nn([C@H]2CC[N@@H+](C)C2)cc1[N+](=O)[O-]	ZINC000584619411	358285638	/nfs/dbraw/zinc/28/56/38/358285638.db2.gz	NIWRFEYTBUDWHS-ZETCQYMHSA-N	1	1	226.236	0.677	10	5		BCBEMO
CNC(=O)[C@H](C)[NH2+]Cc1csc([N+](=O)[O-])c1	ZINC000042562125	173302914	/nfs/dbraw/zinc/30/29/14/173302914.db2.gz	IUADJXHGSCTDIY-LURJTMIESA-N	1	1	243.288	0.880	10	5		BCBEMO
CC[N@H+]1CC[C@@H](Nc2ncc([N+](=O)[O-])cn2)C1	ZINC000389200530	343306426	/nfs/dbraw/zinc/30/64/26/343306426.db2.gz	YPEJOGTWQOWNIA-MRVPVSSYSA-N	1	1	237.263	0.891	10	5		BCBEMO
Cc1nn(C)c(N[C@@H]2CC[N@@H+](C)C2)c1[N+](=O)[O-]	ZINC000042548125	180360295	/nfs/dbraw/zinc/36/02/95/180360295.db2.gz	DPCJZQCYIBVRPG-MRVPVSSYSA-N	1	1	239.279	0.753	10	5		BCBEMO
C[N+]1(c2nc(N)nc3nc[nH]c32)CCCC1	ZINC000022048888	384727581	/nfs/dbraw/zinc/72/75/81/384727581.db2.gz	PRCLSRPHADVGIE-UHFFFAOYSA-N	1	1	219.272	0.666	10	5	in-vitro	BCBEMO
[NH3+]CCc1n[nH]c(-c2ccccc2[N+](=O)[O-])n1	ZINC000072236539	384840698	/nfs/dbraw/zinc/84/06/98/384840698.db2.gz	MQOCIOYBXDKMJC-UHFFFAOYSA-N	1	1	233.231	0.881	10	5		BCBEMO
C[NH+]1CCN(c2cccc(N)c2[N+](=O)[O-])CC1	ZINC000116394079	370767638	/nfs/dbraw/zinc/76/76/38/370767638.db2.gz	XXUUIQMQPSMPJG-UHFFFAOYSA-N	1	1	236.275	0.929	10	5		BCBEMO
COc1ccc([N+](=O)[O-])cc1OC(=O)C[NH3+]	ZINC000031538427	175200972	/nfs/dbraw/zinc/20/09/72/175200972.db2.gz	VZKSPDZAQOBDNQ-UHFFFAOYSA-N	1	1	226.188	0.468	10	5		BCBEMO
C[C@@H]([NH2+]Cc1cc(F)ccc1[N+](=O)[O-])C(N)=O	ZINC000035794587	175895233	/nfs/dbraw/zinc/89/52/33/175895233.db2.gz	SZJYANMMTHRORV-ZCFIWIBFSA-N	1	1	241.222	0.697	10	5		BCBEMO
COC(=O)[C@@H]([NH3+])Cc1ccc(F)c([N+](=O)[O-])c1	ZINC000034543042	346911821	/nfs/dbraw/zinc/91/18/21/346911821.db2.gz	QNQPGYLFHQYROU-QMMMGPOBSA-N	1	1	242.206	0.777	10	5		BCBEMO
COC(=O)C[C@@H]([NH3+])c1ccc([N+](=O)[O-])o1	ZINC000095638012	644761459	/nfs/dbraw/zinc/76/14/59/644761459.db2.gz	CLCOFAWLKQHPGS-RXMQYKEDSA-N	1	1	214.177	0.751	10	5		BCBEMO
COc1cc([C@@H](N)C[NH3+])cc([N+](=O)[O-])c1O	ZINC000072201198	343069578	/nfs/dbraw/zinc/06/95/78/343069578.db2.gz	WZIGZLJTLRVURI-LURJTMIESA-N	1	1	227.220	0.268	10	5		BCBEMO
NC(=O)C[NH2+]Cc1ccccc1[N+](=O)[O-]	ZINC000020056838	181236010	/nfs/dbraw/zinc/23/60/10/181236010.db2.gz	HQWXMTCCGZVMSS-UHFFFAOYSA-N	1	1	209.205	0.170	10	5		BCBEMO
COC(=O)[C@@H]([NH3+])Cc1cccc([N+](=O)[O-])c1C	ZINC000069553570	359319959	/nfs/dbraw/zinc/31/99/59/359319959.db2.gz	WOQCLGGHUGFNQV-VIFPVBQESA-N	1	1	238.243	0.946	10	5		BCBEMO
[NH3+]CCc1cc2c[nH]nc2c([N+](=O)[O-])c1	ZINC000089197216	387260939	/nfs/dbraw/zinc/26/09/39/387260939.db2.gz	WKDLMAWOIYLFPZ-UHFFFAOYSA-N	1	1	206.205	0.972	10	5		BCBEMO
COC(=O)[C@H]([NH3+])Cc1cccc([N+](=O)[O-])c1	ZINC000069553389	388420711	/nfs/dbraw/zinc/42/07/11/388420711.db2.gz	LXNVQGBXSRKLSX-SECBINFHSA-N	1	1	224.216	0.638	10	5		BCBEMO
C[N@H+]1CC[C@H](n2ncc([N+](=O)[O-])c2N)C1	ZINC000061989978	173158414	/nfs/dbraw/zinc/15/84/14/173158414.db2.gz	UDOXZYUYAXVIII-LURJTMIESA-N	1	1	211.225	0.250	10	5		BCBEMO
CNC(=O)[C@@H](C)[NH2+]Cc1csc([N+](=O)[O-])c1	ZINC000042562127	173295296	/nfs/dbraw/zinc/29/52/96/173295296.db2.gz	IUADJXHGSCTDIY-ZCFIWIBFSA-N	1	1	243.288	0.880	10	5		BCBEMO
COc1cc([C@H](N)C[NH3+])cc([N+](=O)[O-])c1O	ZINC000072201197	343069619	/nfs/dbraw/zinc/06/96/19/343069619.db2.gz	WZIGZLJTLRVURI-ZCFIWIBFSA-N	1	1	227.220	0.268	10	5		BCBEMO
Cn1cnc([N+](=O)[O-])c1N[C@@H]1CC[N@@H+](C)C1	ZINC000042375216	173125886	/nfs/dbraw/zinc/12/58/86/173125886.db2.gz	FNNNYYCSPHODNM-SSDOTTSWSA-N	1	1	225.252	0.444	10	5		BCBEMO
[NH3+][C@@H]1CS(=O)(=O)c2ccc([N+](=O)[O-])cc21	ZINC000685965568	538911879	/nfs/dbraw/zinc/91/18/79/538911879.db2.gz	JVNXHLQABKLOSY-SSDOTTSWSA-N	1	1	228.229	0.382	10	5		BCBEMO
COc1ccc([C@H]([NH3+])CN)cc1[N+](=O)[O-]	ZINC000072200783	343069789	/nfs/dbraw/zinc/06/97/89/343069789.db2.gz	FMZQURVEPYDXIB-SSDOTTSWSA-N	1	1	211.221	0.562	10	5		BCBEMO
CC[N@H+]1CC[C@H](Nc2ccncc2[N+](=O)[O-])C1	ZINC000389410343	346253580	/nfs/dbraw/zinc/25/35/80/346253580.db2.gz	RVFKTBBSYBGNSQ-VIFPVBQESA-N	1	1	236.275	0.918	10	5		BCBEMO
O=C1NCC[C@H]1[NH2+]Cc1csc([N+](=O)[O-])c1	ZINC000594969686	348162049	/nfs/dbraw/zinc/16/20/49/348162049.db2.gz	ZIFZHOKILBJQJC-SSDOTTSWSA-N	1	1	241.272	0.634	10	5		BCBEMO
[NH3+]CC(F)(F)CNc1ccc([N+](=O)[O-])cn1	ZINC000164923032	384334850	/nfs/dbraw/zinc/33/48/50/384334850.db2.gz	VJKNNESTOMYJHT-UHFFFAOYSA-N	1	1	232.190	0.996	10	5		BCBEMO
[NH3+]CC(F)(F)CNc1ncccc1[N+](=O)[O-]	ZINC000164939408	385333538	/nfs/dbraw/zinc/33/35/38/385333538.db2.gz	VSKCXAHMHLRLAX-UHFFFAOYSA-N	1	1	232.190	0.996	10	5		BCBEMO
C[N@H+]1CC[C@@H](n2ncc([N+](=O)[O-])c2N)C1	ZINC000061989979	173127498	/nfs/dbraw/zinc/12/74/98/173127498.db2.gz	UDOXZYUYAXVIII-ZCFIWIBFSA-N	1	1	211.225	0.250	10	5		BCBEMO
Cc1nn(C)c(NCC(F)(F)C[NH3+])c1[N+](=O)[O-]	ZINC000162662220	180358330	/nfs/dbraw/zinc/35/83/30/180358330.db2.gz	WOJNMAKMXYYYLO-UHFFFAOYSA-N	1	1	249.221	0.643	10	5		BCBEMO
C[N@@H+]1CC[C@H](NCc2ccc([N+](=O)[O-])o2)C1	ZINC000042545669	173153510	/nfs/dbraw/zinc/15/35/10/173153510.db2.gz	CBXXWGLJHJJHTG-QMMMGPOBSA-N	1	1	225.248	0.982	10	5		BCBEMO
C[N@H+]1CC[C@H](NCc2ccc([N+](=O)[O-])o2)C1	ZINC000042545669	173153511	/nfs/dbraw/zinc/15/35/11/173153511.db2.gz	CBXXWGLJHJJHTG-QMMMGPOBSA-N	1	1	225.248	0.982	10	5		BCBEMO
Cn1cnc([N+](=O)[O-])c1N[C@H]1CC[N@@H+](C)C1	ZINC000042375217	173153802	/nfs/dbraw/zinc/15/38/02/173153802.db2.gz	FNNNYYCSPHODNM-ZETCQYMHSA-N	1	1	225.252	0.444	10	5		BCBEMO
CC[N@H+]1CC[C@H](Nc2ncc([N+](=O)[O-])cn2)C1	ZINC000389200531	343306466	/nfs/dbraw/zinc/30/64/66/343306466.db2.gz	YPEJOGTWQOWNIA-QMMMGPOBSA-N	1	1	237.263	0.891	10	5		BCBEMO
C[N@H+]1CC[C@H](Nc2ncc([N+](=O)[O-])cn2)C1	ZINC000042547944	173156606	/nfs/dbraw/zinc/15/66/06/173156606.db2.gz	DHKQASYGGSVWLE-ZETCQYMHSA-N	1	1	223.236	0.501	10	5		BCBEMO
COc1cc([C@H]([NH3+])CO)cc([N+](=O)[O-])c1O	ZINC000072198632	343069119	/nfs/dbraw/zinc/06/91/19/343069119.db2.gz	NGCGBOZPHGDRNZ-ZCFIWIBFSA-N	1	1	228.204	0.301	10	5		BCBEMO
CC[N@H+]1CC[C@@H](Nc2c([N+](=O)[O-])ncn2C)C1	ZINC000389111863	350078522	/nfs/dbraw/zinc/07/85/22/350078522.db2.gz	AOIKAOMJPLADOJ-MRVPVSSYSA-N	1	1	239.279	0.834	10	5		BCBEMO
O=[N+]([O-])c1cc(N2CC[NH2+]CC2)ccc1O	ZINC000008418120	372704968	/nfs/dbraw/zinc/70/49/68/372704968.db2.gz	AJWGCZJDXYMPMO-UHFFFAOYSA-N	1	1	223.232	0.710	10	5		BCBEMO
O=[N+]([O-])c1cccc(-c2nc3n(n2)CC[NH2+]C3)c1	ZINC000536955505	323965791	/nfs/dbraw/zinc/96/57/91/323965791.db2.gz	WSKCCXFCMTXHIE-UHFFFAOYSA-N	1	1	245.242	0.957	10	5		BCBEMO