smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nc([N+](=O)[O-])ccc1O	39123518	571894062	/nfs/dbraw/zinc/89/40/62/571894062.db2.gz	ADKGQXOAJMAJRS-UHFFFAOYSA-N	0	1	154.125	1.004	50	5		ADBAMN
Cc1cc(F)cc([N+](=O)[O-])c1O	95670858	343685499	/nfs/dbraw/zinc/68/54/99/343685499.db2.gz	YSSPDRCAPPNOIU-UHFFFAOYSA-N	0	1	171.127	1.748	50	5		ADBAMN
CC(=O)Nc1ccc([N+](=O)[O-])cc1O	4363831	166283995	/nfs/dbraw/zinc/28/39/95/166283995.db2.gz	VVVCUZJRBFEICS-UHFFFAOYSA-N	0	1	196.162	1.259	50	5	in-vitro	ADBAMN
CC(=O)c1cc(C)cc([N+](=O)[O-])c1O	155944	166315826	/nfs/dbraw/zinc/31/58/26/166315826.db2.gz	XSHQMMIEZHWNAK-UHFFFAOYSA-N	0	1	195.174	1.811	50	5	in-vitro	ADBAMN
CCNCc1c(F)cccc1[N+](=O)[O-]	261493876	167275952	/nfs/dbraw/zinc/27/59/52/167275952.db2.gz	LDYLVCYVZYPUJK-UHFFFAOYSA-N	0	1	198.197	1.843	50	5		ADBAMN
CCNc1cc(O)ccc1[N+](=O)[O-]	95494790	167306882	/nfs/dbraw/zinc/30/68/82/167306882.db2.gz	XGHCAGUTKGOOHI-UHFFFAOYSA-N	0	1	182.179	1.732	50	5		ADBAMN
CCOC(=O)c1ccc([N+](=O)[O-])[nH]1	30678324	167372260	/nfs/dbraw/zinc/37/22/60/167372260.db2.gz	CVUNOXYEWWXPCU-UHFFFAOYSA-N	0	1	184.151	1.100	50	5	in-vitro	ADBAMN
CNCc1c(F)cccc1[N+](=O)[O-]	95919615	168016706	/nfs/dbraw/zinc/01/67/06/168016706.db2.gz	JPXQKBPFLSNWBJ-UHFFFAOYSA-N	0	1	184.170	1.453	50	5		ADBAMN
COC(=O)c1cc(O)ccc1[N+](=O)[O-]	35571811	168128557	/nfs/dbraw/zinc/12/85/57/168128557.db2.gz	VYLLCOXNYMTKMD-UHFFFAOYSA-N	0	1	197.146	1.087	50	5	in-vitro	ADBAMN
COC(=O)c1cc([N+](=O)[O-])ccc1O	4202341	168130460	/nfs/dbraw/zinc/13/04/60/168130460.db2.gz	UUBFELFUKFJSRD-UHFFFAOYSA-N	0	1	197.146	1.087	50	5	in-vitro	ADBAMN
COC(=O)c1ccc(O)cc1[N+](=O)[O-]	90513433	168131722	/nfs/dbraw/zinc/13/17/22/168131722.db2.gz	XLTVRPYIMBEWNP-UHFFFAOYSA-N	0	1	197.146	1.087	50	5	in-vitro	ADBAMN
COC(=O)c1cccc([N+](=O)[O-])c1O	2564297	168133625	/nfs/dbraw/zinc/13/36/25/168133625.db2.gz	NIBVYEHAFBEVFI-UHFFFAOYSA-N	0	1	197.146	1.087	50	5	in-vitro	ADBAMN
COc1cc(O)ccc1[N+](=O)[O-]	38540276	168237617	/nfs/dbraw/zinc/23/76/17/168237617.db2.gz	VDQSACYMBGQMFC-UHFFFAOYSA-N	0	1	169.136	1.309	50	5	in-vitro	ADBAMN
COc1cc(O)c([N+](=O)[O-])cc1OC	62152884	168237834	/nfs/dbraw/zinc/23/78/34/168237834.db2.gz	KBEJHHWQKHGDNC-UHFFFAOYSA-N	0	1	199.162	1.318	50	5		ADBAMN
COc1cc2[nH]ncc2cc1[N+](=O)[O-]	34515679	168240555	/nfs/dbraw/zinc/24/05/55/168240555.db2.gz	QULAONDBWZZTOI-UHFFFAOYSA-N	0	1	193.162	1.480	50	5	in-vitro	ADBAMN
COc1cc([N+](=O)[O-])cc(OC)c1O	39169063	168240787	/nfs/dbraw/zinc/24/07/87/168240787.db2.gz	PDFATCIPSRONEB-UHFFFAOYSA-N	0	1	199.162	1.318	50	5		ADBAMN
COc1cc([N+](=O)[O-])c(C=O)cc1O	36378913	168241306	/nfs/dbraw/zinc/24/13/06/168241306.db2.gz	PTULGYAZUWPSQM-UHFFFAOYSA-N	0	1	197.146	1.122	50	5	in-vitro	ADBAMN
COc1ccc(C=O)c([N+](=O)[O-])c1O	35566992	168247135	/nfs/dbraw/zinc/24/71/35/168247135.db2.gz	SJAKQVOAWQEVJV-UHFFFAOYSA-N	0	1	197.146	1.122	50	5	in-vitro	ADBAMN
COc1cccc([N+](=O)[O-])c1O	39291314	168273230	/nfs/dbraw/zinc/27/32/30/168273230.db2.gz	WRXFJKBQZVRPHI-UHFFFAOYSA-N	0	1	169.136	1.309	50	5		ADBAMN
N=C(N)Nc1c(F)cccc1[N+](=O)[O-]	40448126	169138905	/nfs/dbraw/zinc/13/89/05/169138905.db2.gz	MERXMJGQRGBGLJ-UHFFFAOYSA-N	0	1	198.157	1.039	50	5		ADBAMN
N=C(N)c1cc(Cl)ccc1[N+](=O)[O-]	96345741	169139821	/nfs/dbraw/zinc/13/98/21/169139821.db2.gz	SZZCITJTGWMHLB-UHFFFAOYSA-N	0	1	199.597	1.532	50	5		ADBAMN
[NH2+]=Cc1cc([N+](=O)[O-])ccc1[O-]	1616097	169145486	/nfs/dbraw/zinc/14/54/86/169145486.db2.gz	CGKNJXXTDZMIEL-UHFFFAOYSA-N	0	1	166.136	1.298	50	5		ADBAMN
NCc1ccc([N+](=O)[O-])s1	44248521	169223807	/nfs/dbraw/zinc/22/38/07/169223807.db2.gz	GIUPGSUAELRKOZ-UHFFFAOYSA-N	0	1	158.182	1.115	50	5	in-vitro	ADBAMN
Nc1cc(Cl)cc([N+](=O)[O-])c1O	34782120	169286105	/nfs/dbraw/zinc/28/61/05/169286105.db2.gz	MHAFRUMLQZZSIN-UHFFFAOYSA-N	0	1	188.570	1.536	50	5	in-vitro	ADBAMN
Nc1[nH]nc2cc([N+](=O)[O-])ccc12	66322758	169303593	/nfs/dbraw/zinc/30/35/93/169303593.db2.gz	GUQMGUUEHIUELS-UHFFFAOYSA-N	0	1	178.151	1.053	50	5		ADBAMN
O=C1COc2ccc([N+](=O)[O-])cc21	1742456	169379436	/nfs/dbraw/zinc/37/94/36/169379436.db2.gz	ROBFLDVWFBLZKV-UHFFFAOYSA-N	0	1	179.131	1.170	50	5		ADBAMN
O=Cc1cc(O)cc([N+](=O)[O-])c1	39037382	169403096	/nfs/dbraw/zinc/40/30/96/169403096.db2.gz	QAGPTXBGYDEOFQ-UHFFFAOYSA-N	0	1	167.120	1.113	50	5	in-vitro	ADBAMN
O=[N+]([O-])c1cc(O)cc(F)c1	1701564	171001482	/nfs/dbraw/zinc/00/14/82/171001482.db2.gz	YOMAXLMXNGCFRA-UHFFFAOYSA-N	0	1	157.100	1.440	50	5	in-vitro	ADBAMN
O=[N+]([O-])c1nc2ccccc2[nH]1	13284835	171026669	/nfs/dbraw/zinc/02/66/69/171026669.db2.gz	KRTDQDCPEZRVGC-UHFFFAOYSA-N	0	1	163.136	1.471	50	5		ADBAMN
O=[N+]([O-])c1cc(O)cc2n[nH]cc12	14983080	171028923	/nfs/dbraw/zinc/02/89/23/171028923.db2.gz	BJMMZNBQVYKORW-UHFFFAOYSA-N	0	1	179.135	1.177	50	5		ADBAMN
CC(=O)Nc1cc(O)ccc1[N+](=O)[O-]	25724808	171043906	/nfs/dbraw/zinc/04/39/06/171043906.db2.gz	AIYFITVQMIFCGJ-UHFFFAOYSA-N	0	1	196.162	1.259	50	5		ADBAMN
O=[N+]([O-])c1cc2c(cc1O)OCO2	35741598	171059719	/nfs/dbraw/zinc/05/97/19/171059719.db2.gz	BYOPSCVORPQJID-UHFFFAOYSA-N	0	1	183.119	1.029	50	5		ADBAMN
COc1ccc(O)c([N+](=O)[O-])c1	36072259	171059921	/nfs/dbraw/zinc/05/99/21/171059921.db2.gz	YBUGOACXDPDUIR-UHFFFAOYSA-N	0	1	169.136	1.309	50	5	in-vitro	ADBAMN
O=[N+]([O-])c1cc2c(cc1O)OCCO2	38950957	171070653	/nfs/dbraw/zinc/07/06/53/171070653.db2.gz	LRHFGBDYKMSVMK-UHFFFAOYSA-N	0	1	197.146	1.072	50	5		ADBAMN
O=[N+]([O-])c1cc(O)cc(Cl)c1	39170009	171076854	/nfs/dbraw/zinc/07/68/54/171076854.db2.gz	HIZPNTCIGGXRIF-UHFFFAOYSA-N	0	1	173.555	1.954	50	5	in-vitro	ADBAMN
O=c1cc[nH]c(Cl)c1[N+](=O)[O-]	40448317	171081132	/nfs/dbraw/zinc/08/11/32/171081132.db2.gz	RGJVVCCIZKLJRL-UHFFFAOYSA-N	0	1	174.543	1.349	50	5	in-vitro	ADBAMN
O=[N+]([O-])c1cc(F)cc2c[nH]nc12	44185520	171089840	/nfs/dbraw/zinc/08/98/40/171089840.db2.gz	UEKZIDSQISFLMJ-UHFFFAOYSA-N	0	1	181.126	1.610	50	5	in-vitro	ADBAMN
O=[N+]([O-])c1[nH]cnc1N1CCCCC1	6161136	171198374	/nfs/dbraw/zinc/19/83/74/171198374.db2.gz	IEDMEKQITXKUIN-UHFFFAOYSA-N	0	1	196.210	1.308	50	5		ADBAMN
O=c1cc2[nH][nH]cc-2cc1[N+](=O)[O-]	16677963	171206908	/nfs/dbraw/zinc/20/69/08/171206908.db2.gz	OIJDAJASYWQSPS-UHFFFAOYSA-N	0	1	179.135	1.177	50	5	in-vitro	ADBAMN
O=[N+]([O-])c1cc(O)ccc1O	19691768	171215678	/nfs/dbraw/zinc/21/56/78/171215678.db2.gz	VIIYYMZOGKODQG-UHFFFAOYSA-N	0	1	155.109	1.006	50	5	in-vitro	ADBAMN
O=[N+]([O-])c1c(F)ccc(O)c1F	165274677	344260991	/nfs/dbraw/zinc/26/09/91/344260991.db2.gz	IACXTMZHFZAVOP-UHFFFAOYSA-N	0	1	175.090	1.579	50	5		ADBAMN
Cc1cc2[nH]ncc2cc1[N+](=O)[O-]	1392913	342944360	/nfs/dbraw/zinc/94/43/60/342944360.db2.gz	JNIDNZRLKGLAOP-UHFFFAOYSA-N	0	1	177.163	1.780	50	5	in-vitro	ADBAMN
Cc1ccc2nn[nH]c2c1[N+](=O)[O-]	4023767	342986495	/nfs/dbraw/zinc/98/64/95/342986495.db2.gz	YVEWJXYTEMEKTG-UHFFFAOYSA-N	0	1	178.151	1.175	50	5		ADBAMN
Cc1n[nH]c(C(F)(F)F)c1[N+](=O)[O-]	5212049	342999956	/nfs/dbraw/zinc/99/99/56/342999956.db2.gz	MZVQCTATYLWIQA-UHFFFAOYSA-N	0	1	195.100	1.645	50	5	in-vitro	ADBAMN
Cc1ccc([N+](=O)[O-])c2n[nH]cc12	8729916	343020577	/nfs/dbraw/zinc/02/05/77/343020577.db2.gz	IALDSOZYXPLUMA-UHFFFAOYSA-N	0	1	177.163	1.780	50	5	in-vitro	ADBAMN
Cc1cc(O)ccc1[N+](=O)[O-]	19230181	343052141	/nfs/dbraw/zinc/05/21/41/343052141.db2.gz	PIIZYNQECPTVEO-UHFFFAOYSA-N	0	1	153.137	1.609	50	5	in-vitro	ADBAMN
Cc1c(O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	19799860	343060824	/nfs/dbraw/zinc/06/08/24/343060824.db2.gz	KSHJAFFDLKPUMT-UHFFFAOYSA-N	0	1	198.134	1.517	50	5	in-vitro	ADBAMN
Cc1cc(C)c([N+](=O)[O-])c(O)c1	19862382	343062350	/nfs/dbraw/zinc/06/23/50/343062350.db2.gz	YXNYMZXPUWOUJT-UHFFFAOYSA-N	0	1	167.164	1.917	50	5	in-vitro	ADBAMN
Cc1cccc([N+](=O)[O-])c1O	19861881	343062509	/nfs/dbraw/zinc/06/25/09/343062509.db2.gz	AQDKZPFDOWHRDZ-UHFFFAOYSA-N	0	1	153.137	1.609	50	5	in-vitro	ADBAMN
Cc1c(O)ccc([N+](=O)[O-])c1O	19893235	343063648	/nfs/dbraw/zinc/06/36/48/343063648.db2.gz	XUJPAYGWMCNRTA-UHFFFAOYSA-N	0	1	169.136	1.314	50	5		ADBAMN
CN(C)c1ccc([N+](=O)[O-])c(O)c1	20232306	343070023	/nfs/dbraw/zinc/07/00/23/343070023.db2.gz	NDGHFOLJNKSCOW-UHFFFAOYSA-N	0	1	182.179	1.366	50	5	in-vitro	ADBAMN
Cc1ccc(O)c([N+](=O)[O-])c1	20230664	343070104	/nfs/dbraw/zinc/07/01/04/343070104.db2.gz	SYDNSSSQVSOXTN-UHFFFAOYSA-N	0	1	153.137	1.609	50	5	in-man	ADBAMN
CCc1ccc(O)c([N+](=O)[O-])c1	31333318	343093310	/nfs/dbraw/zinc/09/33/10/343093310.db2.gz	NKWRRUKHBWTRPY-UHFFFAOYSA-N	0	1	167.164	1.863	50	5	in-vitro	ADBAMN
Cc1ccc(C)c([N+](=O)[O-])c1O	31666762	343093620	/nfs/dbraw/zinc/09/36/20/343093620.db2.gz	VIQHHRZADKSPIM-UHFFFAOYSA-N	0	1	167.164	1.917	50	5	in-vitro	ADBAMN
Cc1cc(O)c([N+](=O)[O-])cc1C	31778262	343094146	/nfs/dbraw/zinc/09/41/46/343094146.db2.gz	KGDIYDUZVHFMHQ-UHFFFAOYSA-N	0	1	167.164	1.917	50	5	in-vitro	ADBAMN
Cc1cccc(O)c1[N+](=O)[O-]	35799629	343139561	/nfs/dbraw/zinc/13/95/61/343139561.db2.gz	QIORDSKCCHRSSD-UHFFFAOYSA-N	0	1	153.137	1.609	50	5	in-vitro	ADBAMN
Cc1cc(O)cc(C)c1[N+](=O)[O-]	43732572	343259585	/nfs/dbraw/zinc/25/95/85/343259585.db2.gz	MMLPWOHLKRXZJA-UHFFFAOYSA-N	0	1	167.164	1.917	50	5		ADBAMN
CNc1ccc([N+](=O)[O-])c(O)c1	139470964	343994914	/nfs/dbraw/zinc/99/49/14/343994914.db2.gz	VEDQAJNCTODWDG-UHFFFAOYSA-N	0	1	168.152	1.342	50	5		ADBAMN
Cc1[nH]c(=O)c(Cl)cc1[N+](=O)[O-]	616575598	347102399	/nfs/dbraw/zinc/10/23/99/347102399.db2.gz	FLUALWYBEARFEP-UHFFFAOYSA-N	0	1	188.570	1.657	50	5		ADBAMN
O=[N+]([O-])c1cccc2[nH]ncc12	169194	351273826	/nfs/dbraw/zinc/27/38/26/351273826.db2.gz	WBTVZVUYPVQEIF-UHFFFAOYSA-N	0	1	163.136	1.471	50	5	in-vitro	ADBAMN
O=[N+]([O-])c1ccc(F)c2c[nH]nc12	1404078	351285441	/nfs/dbraw/zinc/28/54/41/351285441.db2.gz	CVMZDSQFDHLYSI-UHFFFAOYSA-N	0	1	181.126	1.610	50	5	in-vitro	ADBAMN
O=Cc1ccc([N+](=O)[O-])cc1O	1730394	351298719	/nfs/dbraw/zinc/29/87/19/351298719.db2.gz	HHDPXULKSZZACU-UHFFFAOYSA-N	0	1	167.120	1.113	50	5	in-vitro	ADBAMN
O=[N+]([O-])c1cccc2c[nH]nc12	6473422	351351164	/nfs/dbraw/zinc/35/11/64/351351164.db2.gz	PQCAUHUKTBHUSA-UHFFFAOYSA-N	0	1	163.136	1.471	50	5	investigational	ADBAMN
O=[N+]([O-])c1ccc(-c2nnc[nH]2)cc1	12480739	351365180	/nfs/dbraw/zinc/36/51/80/351365180.db2.gz	OIGIZPCMVZXYQC-UHFFFAOYSA-N	0	1	190.162	1.380	50	5	in-vitro	ADBAMN
O=[N+]([O-])c1cccc(-c2nnc[nH]2)c1	12480747	351365450	/nfs/dbraw/zinc/36/54/50/351365450.db2.gz	STXJRVLVLGGYPJ-UHFFFAOYSA-N	0	1	190.162	1.380	50	5	in-vitro	ADBAMN
O=[N+]([O-])c1ccc(F)c(O)c1	14007835	351371992	/nfs/dbraw/zinc/37/19/92/351371992.db2.gz	WFRLFZAMCVAQLN-UHFFFAOYSA-N	0	1	157.100	1.440	50	5	in-vitro	ADBAMN
O=c1[nH][nH]c2ccc([N+](=O)[O-])cc12	14983542	351376493	/nfs/dbraw/zinc/37/64/93/351376493.db2.gz	XGSFRTHYHRTUCC-UHFFFAOYSA-N	0	1	179.135	1.177	50	5	in-vitro	ADBAMN
O=[N+]([O-])c1ccc(O)c2ncccc12	15831592	351378921	/nfs/dbraw/zinc/37/89/21/351378921.db2.gz	RJIWZDNTCBHXAL-UHFFFAOYSA-N	0	1	190.158	1.849	50	5	world	ADBAMN
O=[N+]([O-])c1ccc(O)cc1	34828682	351445593	/nfs/dbraw/zinc/44/55/93/351445593.db2.gz	BTJIUGUIPKRLHP-UHFFFAOYSA-N	0	1	139.110	1.300	50	5	endogenous,in-man	ADBAMN
O=[N+]([O-])c1cccc(O)c1F	39088722	351490517	/nfs/dbraw/zinc/49/05/17/351490517.db2.gz	QZOGSUCWBIPKDC-UHFFFAOYSA-N	0	1	157.100	1.440	50	5	in-vitro	ADBAMN
CCOc1cc(O)ccc1[N+](=O)[O-]	39652213	351504168	/nfs/dbraw/zinc/50/41/68/351504168.db2.gz	ZUNWONPKZLVYCJ-UHFFFAOYSA-N	0	1	183.163	1.699	50	5	in-vitro	ADBAMN
O=[N+]([O-])c1cccc2c1CNC2	44068814	351534757	/nfs/dbraw/zinc/53/47/57/351534757.db2.gz	QQSCKBOYBWKHIJ-UHFFFAOYSA-N	0	1	164.164	1.198	50	5	in-vitro	ADBAMN
Cc1cc([N+](=O)[O-])c(O)cc1N	575728526	352905296	/nfs/dbraw/zinc/90/52/96/352905296.db2.gz	RBHXNBBIUOSEHT-UHFFFAOYSA-N	0	1	168.152	1.191	50	5		ADBAMN
O=[N+]([O-])c1c[nH]c2ccncc12	100009836	409441097	/nfs/dbraw/zinc/44/10/97/409441097.db2.gz	RLOJFVDMKIHFPQ-UHFFFAOYSA-N	0	1	163.136	1.471	50	5	in-vitro	ADBAMN