smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=CC(=CCc1nn[n-]n1)[N+](=O)[O-]	687757688	1441697412	/nfs/dbraw/zinc/69/74/12/1441697412.db2.gz	GGJPLIWKIBYREQ-BXTBVDPRSA-N	-1	0	183.127	-0.111	10	5		ABBERM
O=[N+]([O-])CCS(=O)[O-]	197088906	582713894	/nfs/dbraw/zinc/71/38/94/582713894.db2.gz	GBNCLYFSZAPDJX-UHFFFAOYSA-N	-1	0	139.132	-0.515	10	5		ABBERM
O=CC(=CCc1nn[n-]n1)[N+](=O)[O-]	687757690	1442385382	/nfs/dbraw/zinc/38/53/82/1442385382.db2.gz	GGJPLIWKIBYREQ-MVJNYCIBSA-N	-1	0	183.127	-0.111	10	5		ABBERM
O=CC(=CCc1nn[n-]n1)[N+](=O)[O-]	687757689	1443728350	/nfs/dbraw/zinc/72/83/50/1443728350.db2.gz	GGJPLIWKIBYREQ-LOKDLIDFSA-N	-1	0	183.127	-0.111	10	5		ABBERM
O=[N+]([O-])c1ncc(CO)[n-]1	32187850	343100203	/nfs/dbraw/zinc/10/02/03/343100203.db2.gz	GLJCQPWJBWFPME-UHFFFAOYSA-N	-1	0	143.102	-0.190	10	5		ABBERM
Nc1ccc(=O)[n-]c1[N+](=O)[O-]	39390035	343212055	/nfs/dbraw/zinc/21/20/55/343212055.db2.gz	DZWIZKADICCECV-UHFFFAOYSA-N	-1	0	155.113	-0.135	10	5		ABBERM
O=C([O-])CNc1ncc([N+](=O)[O-])cn1	40454195	343218897	/nfs/dbraw/zinc/21/88/97/343218897.db2.gz	RNSIZHQXIASCOO-UHFFFAOYSA-N	-1	0	198.138	-0.119	10	5		ABBERM
CCC[C@@H]([C@H](O)C(=O)[O-])[N+](=O)[O-]	21993507	167049804	/nfs/dbraw/zinc/04/98/04/167049804.db2.gz	BZQIARROPFRNCP-WHFBIAKZSA-N	-1	0	177.156	-0.123	10	5		ABBERM
CCC[C@@H]([C@@H](O)C(=O)[O-])[N+](=O)[O-]	21993501	167049840	/nfs/dbraw/zinc/04/98/40/167049840.db2.gz	BZQIARROPFRNCP-CRCLSJGQSA-N	-1	0	177.156	-0.123	10	5		ABBERM
CCC[C@H]([C@@H](O)C(=O)[O-])[N+](=O)[O-]	21993504	167088371	/nfs/dbraw/zinc/08/83/71/167088371.db2.gz	BZQIARROPFRNCP-RFZPGFLSSA-N	-1	0	177.156	-0.123	10	5		ABBERM
CCC[C@H]([C@H](O)C(=O)[O-])[N+](=O)[O-]	21993509	167089202	/nfs/dbraw/zinc/08/92/02/167089202.db2.gz	BZQIARROPFRNCP-UHNVWZDZSA-N	-1	0	177.156	-0.123	10	5		ABBERM
CNc1nc(N)[n-]c(=O)c1[N+](=O)[O-]	18086542	168071215	/nfs/dbraw/zinc/07/12/15/168071215.db2.gz	NMCMUSAXKISTKW-UHFFFAOYSA-N	-1	0	185.143	-0.698	10	5	in-vivo	ABBERM
COC(=O)c1cc([N+](=O)[O-])nn1[O-]	39083288	168131403	/nfs/dbraw/zinc/13/14/03/168131403.db2.gz	HGIMBFZQEYEQHQ-UHFFFAOYSA-N	-1	0	187.111	-0.185	10	5		ABBERM
COC(=O)c1nc([N+](=O)[O-])c[n-]c1=O	39084721	168138079	/nfs/dbraw/zinc/13/80/79/168138079.db2.gz	WMHUHERISNUFLG-UHFFFAOYSA-N	-1	0	199.122	-0.123	10	5		ABBERM
COC(=O)c1nn([O-])cc1[N+](=O)[O-]	39083290	168138845	/nfs/dbraw/zinc/13/88/45/168138845.db2.gz	PACMKPKAOJZEKR-UHFFFAOYSA-N	-1	0	187.111	-0.185	10	5		ABBERM
C[C@@H](C(=O)[O-])n1cnc([N+](=O)[O-])n1	37729980	168330304	/nfs/dbraw/zinc/33/03/04/168330304.db2.gz	JWBWQRRZBIITSW-VKHMYHEASA-N	-1	0	186.127	-0.168	10	5		ABBERM
Cn1cnc([N+](=O)[O-])c1CC(=O)[O-]	57346866	169056631	/nfs/dbraw/zinc/05/66/31/169056631.db2.gz	IRMCSEONSPELRD-UHFFFAOYSA-N	-1	0	185.139	-0.045	10	5		ABBERM
Cn1ncc([N+](=O)[O-])c1C(=O)C(=O)[O-]	75866295	169065030	/nfs/dbraw/zinc/06/50/30/169065030.db2.gz	UZDXJPGJAUMYME-UHFFFAOYSA-N	-1	0	199.122	-0.404	10	5		ABBERM
NS(=O)(=O)c1ccc([N+](=O)[O-])[n-]1	45787393	169241130	/nfs/dbraw/zinc/24/11/30/169241130.db2.gz	PSAQFLVJIJPKOX-UHFFFAOYSA-N	-1	0	191.168	-0.430	10	5		ABBERM
Nc1[nH]nc(C(=O)[O-])c1[N+](=O)[O-]	82400255	169303797	/nfs/dbraw/zinc/30/37/97/169303797.db2.gz	VWIFXLHVELDIKE-UHFFFAOYSA-N	-1	0	172.100	-0.402	10	5		ABBERM
Nc1[nH]c(=O)c(C(=O)[O-])cc1[N+](=O)[O-]	95761068	169305925	/nfs/dbraw/zinc/30/59/25/169305925.db2.gz	KUDVMWJEBXXYCB-UHFFFAOYSA-N	-1	0	199.122	-0.024	10	5		ABBERM
Nc1[nH]c(=S)[n-]c(=O)c1[N+](=O)[O-]	25492171	169306495	/nfs/dbraw/zinc/30/64/95/169306495.db2.gz	PSGCAERCCYCCTM-UHFFFAOYSA-N	-1	0	188.168	-0.039	10	5	in-vitro	ABBERM
Nc1onc(C(=O)[O-])c1[N+](=O)[O-]	82399822	169312109	/nfs/dbraw/zinc/31/21/09/169312109.db2.gz	SZULCYRYSFLGFW-UHFFFAOYSA-N	-1	0	173.084	-0.137	10	5		ABBERM
Nc1noc(C(=O)[O-])c1[N+](=O)[O-]	82399823	169312329	/nfs/dbraw/zinc/31/23/29/169312329.db2.gz	WLYXAGQWKIFZHT-UHFFFAOYSA-N	-1	0	173.084	-0.137	10	5		ABBERM
O=C([O-])/C=C/Cn1cnc([N+](=O)[O-])n1	51859247	169334070	/nfs/dbraw/zinc/33/40/70/169334070.db2.gz	GVJSZDZKRIIZFY-OWOJBTEDSA-N	-1	0	198.138	-0.173	10	5		ABBERM
O=C([O-])Cn1cc([N+](=O)[O-])nn1	82400256	169344854	/nfs/dbraw/zinc/34/48/54/169344854.db2.gz	VONCBKUJJYDBBE-UHFFFAOYSA-N	-1	0	172.100	-0.729	10	5		ABBERM
O=CC(=C[O-])c1n[nH]cc1[N+](=O)[O-]	105412651	169399753	/nfs/dbraw/zinc/39/97/53/169399753.db2.gz	SWSFEPKURMDLLT-UHFFFAOYSA-N	-1	0	182.115	-0.362	10	5		ABBERM
O=[N+]([O-])c1ccc[n+]([O-])c1[O-]	5426377	169413957	/nfs/dbraw/zinc/41/39/57/169413957.db2.gz	WIUODFCEBHLNIB-UHFFFAOYSA-N	-1	0	156.097	-0.066	10	5		ABBERM
O=[N+]([O-])C1=C([O-])NC=NC1	5282717	171016111	/nfs/dbraw/zinc/01/61/11/171016111.db2.gz	MRIWSMWBGXUUDZ-UHFFFAOYSA-N	-1	0	143.102	-0.378	10	5		ABBERM
O=[N+]([O-])c1nc[nH]c1S(=O)(=O)[O-]	22130312	171041811	/nfs/dbraw/zinc/04/18/11/171041811.db2.gz	JKRWQMVAXACXQJ-UHFFFAOYSA-N	-1	0	193.140	-0.435	10	5		ABBERM
O=C([O-])c1nonc1[N+](=O)[O-]	39066861	171074896	/nfs/dbraw/zinc/07/48/96/171074896.db2.gz	CYQGLNJPAMWIKQ-UHFFFAOYSA-N	-1	0	159.057	-0.324	10	5		ABBERM
O=C([O-])[C@@]1(O)CCC[C@H]1[N+](=O)[O-]	39111922	171075256	/nfs/dbraw/zinc/07/52/56/171075256.db2.gz	MZRQHJBUOWQDHC-INEUFUBQSA-N	-1	0	175.140	-0.369	10	5		ABBERM
O=C([O-])[C@]1(O)CCC[C@H]1[N+](=O)[O-]	39111920	171075493	/nfs/dbraw/zinc/07/54/93/171075493.db2.gz	MZRQHJBUOWQDHC-XINAWCOVSA-N	-1	0	175.140	-0.369	10	5		ABBERM
O=C([O-])[C@@]1(O)CCC[C@@H]1[N+](=O)[O-]	39111921	171075501	/nfs/dbraw/zinc/07/55/01/171075501.db2.gz	MZRQHJBUOWQDHC-UJURSFKZSA-N	-1	0	175.140	-0.369	10	5		ABBERM
O=C([O-])[C@]1(O)CCC[C@@H]1[N+](=O)[O-]	39111919	171075648	/nfs/dbraw/zinc/07/56/48/171075648.db2.gz	MZRQHJBUOWQDHC-NJGYIYPDSA-N	-1	0	175.140	-0.369	10	5		ABBERM
O=C([O-])CC1(C[N+](=O)[O-])COC1	45028293	171091039	/nfs/dbraw/zinc/09/10/39/171091039.db2.gz	OGDWYTQZILRSCK-UHFFFAOYSA-N	-1	0	175.140	-0.246	10	5		ABBERM
Nc1c(C(=O)[O-])noc1[N+](=O)[O-]	82399821	171170844	/nfs/dbraw/zinc/17/08/44/171170844.db2.gz	VQKKQXKTNJNCNZ-UHFFFAOYSA-N	-1	0	173.084	-0.137	10	5		ABBERM
O=C([O-])Cc1c[n+]([O-])ccc1[N+](=O)[O-]	247346208	171187340	/nfs/dbraw/zinc/18/73/40/171187340.db2.gz	UOMOPRNTNAIWGS-UHFFFAOYSA-N	-1	0	198.134	-0.145	10	5		ABBERM
COc1[n-]c(=NN)ncc1[N+](=O)[O-]	234927398	344730698	/nfs/dbraw/zinc/73/06/98/344730698.db2.gz	VWPWMZZJNVAFNR-UHFFFAOYSA-N	-1	0	185.143	-0.321	10	5		ABBERM
Cc1nc(NN)[n-]c(=O)c1[N+](=O)[O-]	235789817	344766850	/nfs/dbraw/zinc/76/68/50/344766850.db2.gz	SZLKQJSXZQYVTM-UHFFFAOYSA-N	-1	0	185.143	-0.316	10	5		ABBERM
CCn1cc([N+](=O)[O-])c(=O)[n-]c1=O	1697199	342960120	/nfs/dbraw/zinc/96/01/20/342960120.db2.gz	QESKJMXTBZVARH-UHFFFAOYSA-N	-1	0	185.139	-0.535	10	5		ABBERM
C[C@H](C(=O)[O-])n1cnc([N+](=O)[O-])n1	37729981	343176753	/nfs/dbraw/zinc/17/67/53/343176753.db2.gz	JWBWQRRZBIITSW-GSVOUGTGSA-N	-1	0	186.127	-0.168	10	5		ABBERM
O=C([O-])Cn1cncc1[N+](=O)[O-]	107163299	343745316	/nfs/dbraw/zinc/74/53/16/343745316.db2.gz	ZWUJTBSXSRTFCC-UHFFFAOYSA-N	-1	0	171.112	-0.124	10	5		ABBERM
CNc1nc(=NN)[n-]cc1[N+](=O)[O-]	234551441	344722741	/nfs/dbraw/zinc/72/27/41/344722741.db2.gz	UVTOPEDYJBEEET-UHFFFAOYSA-N	-1	0	184.159	-0.288	10	5		ABBERM
NNc1ncc([N+](=O)[O-])c(=O)[n-]1	236261639	344778901	/nfs/dbraw/zinc/77/89/01/344778901.db2.gz	DKAGQFTVNGTAQU-UHFFFAOYSA-N	-1	0	171.116	-0.624	10	5		ABBERM
Cc1c([N+](=O)[O-])c(=O)[n-]c(=O)n1C	584615867	346729319	/nfs/dbraw/zinc/72/93/19/346729319.db2.gz	OVYZFLUFRVDKIE-UHFFFAOYSA-N	-1	0	185.139	-0.297	10	5		ABBERM
O=c1[n-]c(=O)c([N+](=O)[O-])c(C2CC2)[nH]1	96311400	351680646	/nfs/dbraw/zinc/68/06/46/351680646.db2.gz	HIPZYZGERDTHMU-UHFFFAOYSA-N	-1	0	197.150	-0.151	10	5		ABBERM
O=[N+]([O-])c1ccc([O-])[n+]([O-])c1	114496909	351724444	/nfs/dbraw/zinc/72/44/44/351724444.db2.gz	QRWQHFTUDVQOSF-UHFFFAOYSA-N	-1	0	156.097	-0.066	10	5		ABBERM
NN=c1[n-]cnc(F)c1[N+](=O)[O-]	575548883	352632634	/nfs/dbraw/zinc/63/26/34/352632634.db2.gz	FCNYWZAQLOUVNE-UHFFFAOYSA-N	-1	0	173.107	-0.191	10	5		ABBERM
CNN=c1nc(N)c([N+](=O)[O-])c[n-]1	575547182	410099306	/nfs/dbraw/zinc/09/93/06/410099306.db2.gz	YBEQKYYCFBNMAS-UHFFFAOYSA-N	-1	0	184.159	-0.487	10	5		ABBERM
COC(=O)c1ncnc([N+](=O)[O-])c1[O-]	238365584	573348633	/nfs/dbraw/zinc/34/86/33/573348633.db2.gz	CHEROFVWNCXWEI-UHFFFAOYSA-N	-1	0	199.122	-0.123	10	5		ABBERM
CCO[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	308139993	629835563	/nfs/dbraw/zinc/83/55/63/629835563.db2.gz	GRCJFRHVSHRCFN-RFZPGFLSSA-N	-1	0	174.156	-0.281	10	5		ABBERM
Cn1cnc([N+](=O)[O-])c1[S@](=O)[O-]	675062202	538449829	/nfs/dbraw/zinc/44/98/29/538449829.db2.gz	LCFRAYROPXPNSV-UHFFFAOYSA-N	-1	0	191.168	-0.091	10	5		ABBERM
Cn1ncc([N+](=O)[O-])c1[S@](=O)[O-]	675061867	538449947	/nfs/dbraw/zinc/44/99/47/538449947.db2.gz	RDHSVXKVUICILB-UHFFFAOYSA-N	-1	0	191.168	-0.091	10	5		ABBERM
Cn1cc([N+](=O)[O-])c([S@](=O)[O-])n1	675062780	538450760	/nfs/dbraw/zinc/45/07/60/538450760.db2.gz	ORDUESMICQMPPS-UHFFFAOYSA-N	-1	0	191.168	-0.091	10	5		ABBERM
Cn1cc([S@](=O)[O-])c([N+](=O)[O-])n1	675060317	541351634	/nfs/dbraw/zinc/35/16/34/541351634.db2.gz	WRIZXRLUTRBKTK-UHFFFAOYSA-N	-1	0	191.168	-0.091	10	5		ABBERM
COc1nc(=NN)[n-]c(C)c1[N+](=O)[O-]	234925412	573311838	/nfs/dbraw/zinc/31/18/38/573311838.db2.gz	JMFCGGBQJOGHAO-UHFFFAOYSA-N	-1	0	199.170	-0.013	10	5		ABBERM
C[C@H](C[C@@H](O)C(=O)[O-])C[N+](=O)[O-]	217582411	573979814	/nfs/dbraw/zinc/97/98/14/573979814.db2.gz	VWFZXDIANOYSOC-RFZPGFLSSA-N	-1	0	177.156	-0.265	10	5		ABBERM
O=CCC=C(c1nnn[n-]1)[N+](=O)[O-]	687757506	1423639299	/nfs/dbraw/zinc/63/92/99/1423639299.db2.gz	OBCZFNRDZGHXIU-ZPUQHVIOSA-N	-1	0	183.127	-0.111	10	5		ABBERM
O=CCC=C(c1nnn[n-]1)[N+](=O)[O-]	687757505	1425871496	/nfs/dbraw/zinc/87/14/96/1425871496.db2.gz	OBCZFNRDZGHXIU-HSFFGMMNSA-N	-1	0	183.127	-0.111	10	5		ABBERM
O=CC(=CCc1nn[n-]n1)[N+](=O)[O-]	687757691	1428902571	/nfs/dbraw/zinc/90/25/71/1428902571.db2.gz	GGJPLIWKIBYREQ-XLFBNKDWSA-N	-1	0	183.127	-0.111	10	5		ABBERM
CO[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	307743171	1169542704	/nfs/dbraw/zinc/54/27/04/1169542704.db2.gz	LQBPLSLXKLKDDH-QWWZWVQMSA-N	-1	0	160.129	-0.671	10	5		ABBERM
Nc1c([N+](=O)[O-])cc[nH]c1=O	143044256	571783632	/nfs/dbraw/zinc/78/36/32/571783632.db2.gz	JVGCUUYSOKWLEL-UHFFFAOYSA-N	-1	0	155.113	-0.135	10	5		ABBERM
CC(/C=C\C(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	687727404	571893112	/nfs/dbraw/zinc/89/31/12/571893112.db2.gz	GNXXRSONKYZIMF-IHWYPQMZSA-N	-1	0	190.111	-0.103	10	5		ABBERM
CC(/C=C/C(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	687727405	571893442	/nfs/dbraw/zinc/89/34/42/571893442.db2.gz	GNXXRSONKYZIMF-NSCUHMNNSA-N	-1	0	190.111	-0.103	10	5		ABBERM
O=C([O-])[C@H]1[C@H]([N+](=O)[O-])[C@@H]2CC[C@H]1O2	687727290	571894642	/nfs/dbraw/zinc/89/46/42/571894642.db2.gz	LJJWDDLOALWHTN-JGWLITMVSA-N	-1	0	187.151	-0.106	10	5		ABBERM
O=C([O-])[C@@H]1C[C@H](O)C[C@H]1[N+](=O)[O-]	687727338	571897451	/nfs/dbraw/zinc/89/74/51/571897451.db2.gz	FVLQUONNOANGTD-VPENINKCSA-N	-1	0	175.140	-0.513	10	5		ABBERM
CN(C)c1nc(N)[n-]c(=O)c1[N+](=O)[O-]	687727712	571897527	/nfs/dbraw/zinc/89/75/27/571897527.db2.gz	BTMIMYMBEDIBIR-UHFFFAOYSA-N	-1	0	199.170	-0.261	10	5		ABBERM
COc1nc(N)c([N+](=O)[O-])c(=O)[n-]1	687727374	571898752	/nfs/dbraw/zinc/89/87/52/571898752.db2.gz	QNIUVLKFVPQDFZ-UHFFFAOYSA-N	-1	0	186.127	-0.319	10	5		ABBERM
O=C([O-])CCn1nnc([N+](=O)[O-])n1	687727504	571898788	/nfs/dbraw/zinc/89/87/88/571898788.db2.gz	XKVWXFQUMZNCEA-UHFFFAOYSA-N	-1	0	187.115	-0.944	10	5		ABBERM
O=C([O-])c1cc([N+](=O)[O-])c[n+]([O-])c1	687727886	571899198	/nfs/dbraw/zinc/89/91/98/571899198.db2.gz	HHECCFVHNLRDGA-UHFFFAOYSA-N	-1	0	184.107	-0.074	10	5		ABBERM
O=C([O-])CN1CC([N+](=O)[O-])=CN1	687727918	571900210	/nfs/dbraw/zinc/90/02/10/571900210.db2.gz	FTNZCLFEYHPFOQ-SCSAIBSYSA-N	-1	0	173.128	-0.982	10	5		ABBERM
O=C([O-])[C@@H](O)CCC[N+](=O)[O-]	687727995	571903470	/nfs/dbraw/zinc/90/34/70/571903470.db2.gz	JOMHGZNWSOIJMI-BYPYZUCNSA-N	-1	0	163.129	-0.511	10	5		ABBERM
O=C([O-])CN1CC([N+](=O)[O-])=CN1	687727917	571901783	/nfs/dbraw/zinc/90/17/83/571901783.db2.gz	FTNZCLFEYHPFOQ-BYPYZUCNSA-N	-1	0	173.128	-0.982	10	5		ABBERM
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