smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN(CC)CC(C)(C)[N+](=O)[O-]	526059800	582655031	/nfs/dbraw/zinc/65/50/31/582655031.db2.gz	IAIDUZCCMHNVHM-UHFFFAOYSA-N	0	3	174.244	1.384	50	5		ADBAHN
CC(C)(CN1CCCC1)[N+](=O)[O-]	34338729	166397439	/nfs/dbraw/zinc/39/74/39/166397439.db2.gz	YBXUADBJRHSXIK-UHFFFAOYSA-N	0	3	172.228	1.138	50	5		ADBAHN
CCNCc1ccc([N+](=O)[O-])cc1	8227291	167274350	/nfs/dbraw/zinc/27/43/50/167274350.db2.gz	CRBKFFVPLITHLR-UHFFFAOYSA-N	0	3	180.207	1.704	50	5	in-vitro	ADBAHN
CCNCc1cccc([N+](=O)[O-])c1	6385346	167277582	/nfs/dbraw/zinc/27/75/82/167277582.db2.gz	VVXKCFGNOOAFGU-UHFFFAOYSA-N	0	3	180.207	1.704	50	5	in-vitro	ADBAHN
CCNCc1ccccc1[N+](=O)[O-]	19386399	167278580	/nfs/dbraw/zinc/27/85/80/167278580.db2.gz	OBWDZKHLYOUOCP-UHFFFAOYSA-N	0	3	180.207	1.704	50	5	in-vitro	ADBAHN
CN(C)CCc1ccc([N+](=O)[O-])cc1	1666787	167839690	/nfs/dbraw/zinc/83/96/90/167839690.db2.gz	QRJSXWJAUQIENU-UHFFFAOYSA-N	0	3	194.234	1.699	50	5	in-vitro	ADBAHN
CN(C)Cc1ccc(N)c([N+](=O)[O-])c1	50792921	167845132	/nfs/dbraw/zinc/84/51/32/167845132.db2.gz	ZVIOAVVHBYSARU-UHFFFAOYSA-N	0	3	195.222	1.239	50	5	in-vitro	ADBAHN
CNCc1ccc(C)c([N+](=O)[O-])c1	35014570	168017662	/nfs/dbraw/zinc/01/76/62/168017662.db2.gz	SACBBQRAXSICOL-UHFFFAOYSA-N	0	3	180.207	1.623	50	5		ADBAHN
CNCc1ccc([N+](=O)[O-])cc1	161980	168018238	/nfs/dbraw/zinc/01/82/38/168018238.db2.gz	JLKRJHPQNYVSGM-UHFFFAOYSA-N	0	3	166.180	1.314	50	5	in-vitro	ADBAHN
CNCc1ccc(OC)c([N+](=O)[O-])c1	20567122	168019002	/nfs/dbraw/zinc/01/90/02/168019002.db2.gz	XUGVVFYRRQYFGB-UHFFFAOYSA-N	0	3	196.206	1.323	50	5		ADBAHN
CNCc1ccc(OC)cc1[N+](=O)[O-]	67801438	168019134	/nfs/dbraw/zinc/01/91/34/168019134.db2.gz	DQHRZEBHVYHUMG-UHFFFAOYSA-N	0	3	196.206	1.323	50	5	in-vitro	ADBAHN
CNCc1cccc([N+](=O)[O-])c1	161979	168019501	/nfs/dbraw/zinc/01/95/01/168019501.db2.gz	NTPAPKLGADEFAM-UHFFFAOYSA-N	0	3	166.180	1.314	50	5	in-vitro	ADBAHN
CNCc1ccccc1[N+](=O)[O-]	1577505	168020140	/nfs/dbraw/zinc/02/01/40/168020140.db2.gz	WGILVXQNSFDASI-UHFFFAOYSA-N	0	3	166.180	1.314	50	5	in-vitro	ADBAHN
CN[C@@H](C)c1cccc([N+](=O)[O-])c1	4218277	168034009	/nfs/dbraw/zinc/03/40/09/168034009.db2.gz	OFDFLRRBKHRICK-ZETCQYMHSA-N	0	3	180.207	1.875	50	5	in-vitro	ADBAHN
CN[C@H](C)c1cccc([N+](=O)[O-])c1	4218278	168051868	/nfs/dbraw/zinc/05/18/68/168051868.db2.gz	OFDFLRRBKHRICK-SSDOTTSWSA-N	0	3	180.207	1.875	50	5	in-vitro	ADBAHN
COc1cc(CN)ccc1[N+](=O)[O-]	39017788	168233753	/nfs/dbraw/zinc/23/37/53/168233753.db2.gz	MYKAZHUXAFBMQZ-UHFFFAOYSA-N	0	3	182.179	1.062	50	5		ADBAHN
COc1cc(CN)cc([N+](=O)[O-])c1	83137972	168233992	/nfs/dbraw/zinc/23/39/92/168233992.db2.gz	TYXYDSDXQMFPCM-UHFFFAOYSA-N	0	3	182.179	1.062	50	5		ADBAHN
COc1cc([N+](=O)[O-])ccc1CN	39038806	168241584	/nfs/dbraw/zinc/24/15/84/168241584.db2.gz	LKRASRBXOKPNED-UHFFFAOYSA-N	0	3	182.179	1.062	50	5		ADBAHN
COc1ccc(CN)cc1[N+](=O)[O-]	4072743	168251645	/nfs/dbraw/zinc/25/16/45/168251645.db2.gz	IEHOMRHZTHOKRM-UHFFFAOYSA-N	0	3	182.179	1.062	50	5	in-vitro	ADBAHN
COc1ccc(CN)c([N+](=O)[O-])c1	4253112	168251718	/nfs/dbraw/zinc/25/17/18/168251718.db2.gz	BIELODAMHRLSCS-UHFFFAOYSA-N	0	3	182.179	1.062	50	5	in-vitro	ADBAHN
COc1ccc([N+](=O)[O-])cc1[C@@H](C)N	3705689	168260524	/nfs/dbraw/zinc/26/05/24/168260524.db2.gz	HOMURKQULBNCPV-ZCFIWIBFSA-N	0	3	196.206	1.623	50	5	in-vitro	ADBAHN
COc1ccc([N+](=O)[O-])cc1CN	36379676	168260537	/nfs/dbraw/zinc/26/05/37/168260537.db2.gz	LHQPIGVESZOYNG-UHFFFAOYSA-N	0	3	182.179	1.062	50	5	in-vitro	ADBAHN
COc1ccc([N+](=O)[O-])cc1[C@H](C)N	3705688	168260834	/nfs/dbraw/zinc/26/08/34/168260834.db2.gz	HOMURKQULBNCPV-LURJTMIESA-N	0	3	196.206	1.623	50	5	in-vitro	ADBAHN
C[C@@H](N)c1ccccc1[N+](=O)[O-]	21950121	168372941	/nfs/dbraw/zinc/37/29/41/168372941.db2.gz	UWYAACMYPJUURZ-ZCFIWIBFSA-N	0	3	166.180	1.615	50	5	in-vitro	ADBAHN
N=C(N)c1ccc([N+](=O)[O-])cc1Cl	98213539	169141416	/nfs/dbraw/zinc/14/14/16/169141416.db2.gz	HCIPWAIBRZHNKK-UHFFFAOYSA-N	0	3	199.597	1.532	50	5		ADBAHN
NCc1c(Cl)cccc1[N+](=O)[O-]	31949229	169218418	/nfs/dbraw/zinc/21/84/18/169218418.db2.gz	SPLDTOFRTGVWKF-UHFFFAOYSA-N	0	3	186.598	1.707	50	5		ADBAHN
NCc1c(F)cc(F)cc1[N+](=O)[O-]	263624078	169218941	/nfs/dbraw/zinc/21/89/41/169218941.db2.gz	NFISQBZUNIKKSL-UHFFFAOYSA-N	0	3	188.133	1.332	50	5		ADBAHN
NCc1cc(F)cc(F)c1[N+](=O)[O-]	263622841	169219882	/nfs/dbraw/zinc/21/98/82/169219882.db2.gz	BIWBDZGRBATTLU-UHFFFAOYSA-N	0	3	188.133	1.332	50	5		ADBAHN
NCc1cc(F)c([N+](=O)[O-])c(F)c1	263622712	169220173	/nfs/dbraw/zinc/22/01/73/169220173.db2.gz	AEBSYIVGLQFTHN-UHFFFAOYSA-N	0	3	188.133	1.332	50	5		ADBAHN
NCc1cc(F)c(F)c([N+](=O)[O-])c1	257986951	169220551	/nfs/dbraw/zinc/22/05/51/169220551.db2.gz	FDSDNWNHVXVJDP-UHFFFAOYSA-N	0	3	188.133	1.332	50	5		ADBAHN
NCc1cc([N+](=O)[O-])ccc1F	44236528	169220553	/nfs/dbraw/zinc/22/05/53/169220553.db2.gz	FFWRFKCUUIPQPQ-UHFFFAOYSA-N	0	3	170.143	1.193	50	5		ADBAHN
NCc1cc(F)ccc1[N+](=O)[O-]	96301092	169220572	/nfs/dbraw/zinc/22/05/72/169220572.db2.gz	JVHBZLBJDNVILA-UHFFFAOYSA-N	0	3	170.143	1.193	50	5		ADBAHN
NCc1cc([N+](=O)[O-])ccc1Cl	1728166	169220585	/nfs/dbraw/zinc/22/05/85/169220585.db2.gz	FNKRAPUCWHTTPN-UHFFFAOYSA-N	0	3	186.598	1.707	50	5	in-vitro	ADBAHN
NCc1cc(Cl)ccc1[N+](=O)[O-]	78675580	169220594	/nfs/dbraw/zinc/22/05/94/169220594.db2.gz	LTXOSXDGPYTXPL-UHFFFAOYSA-N	0	3	186.598	1.707	50	5		ADBAHN
NCc1cc([N+](=O)[O-])c(F)cc1F	37184035	169220935	/nfs/dbraw/zinc/22/09/35/169220935.db2.gz	QLSXWYLTLLIMGM-UHFFFAOYSA-N	0	3	188.133	1.332	50	5		ADBAHN
NCc1ccc(Cl)c([N+](=O)[O-])c1	2524608	169222378	/nfs/dbraw/zinc/22/23/78/169222378.db2.gz	DSZQTLPQIDVMBT-UHFFFAOYSA-N	0	3	186.598	1.707	50	5	in-vitro	ADBAHN
NCc1ccc(Cl)cc1[N+](=O)[O-]	50442972	169222459	/nfs/dbraw/zinc/22/24/59/169222459.db2.gz	RYMNWMZBAABHMY-UHFFFAOYSA-N	0	3	186.598	1.707	50	5	in-vitro	ADBAHN
NCc1ccc(F)cc1[N+](=O)[O-]	44249267	169223150	/nfs/dbraw/zinc/22/31/50/169223150.db2.gz	CSYCKMWCZAJPHH-UHFFFAOYSA-N	0	3	170.143	1.193	50	5		ADBAHN
NCc1ccc([N+](=O)[O-])cc1Cl	59752895	169223233	/nfs/dbraw/zinc/22/32/33/169223233.db2.gz	YUXZHHWWQGOPBX-UHFFFAOYSA-N	0	3	186.598	1.707	50	5	in-vitro	ADBAHN
NCc1ccc([N+](=O)[O-])cc1	1703646	169223347	/nfs/dbraw/zinc/22/33/47/169223347.db2.gz	ODVBBZFQPGORMJ-UHFFFAOYSA-N	0	3	152.153	1.054	50	5	in-vitro	ADBAHN
NCc1ccc(F)c([N+](=O)[O-])c1	44248935	169223530	/nfs/dbraw/zinc/22/35/30/169223530.db2.gz	UALXEVNNBBBYCG-UHFFFAOYSA-N	0	3	170.143	1.193	50	5	in-vitro	ADBAHN
NCc1ccc([N+](=O)[O-])cc1F	39133620	169223545	/nfs/dbraw/zinc/22/35/45/169223545.db2.gz	PFNBFQGEYYHVRJ-UHFFFAOYSA-N	0	3	170.143	1.193	50	5	in-vitro	ADBAHN
NCc1ccc([N+](=O)[O-])c(F)c1	83119928	169223684	/nfs/dbraw/zinc/22/36/84/169223684.db2.gz	JTOJWHIKGYSSGT-UHFFFAOYSA-N	0	3	170.143	1.193	50	5	in-vitro	ADBAHN
NCc1cccc([N+](=O)[O-])c1	1619278	169224057	/nfs/dbraw/zinc/22/40/57/169224057.db2.gz	CIUYJYRQKYGNQP-UHFFFAOYSA-N	0	3	152.153	1.054	50	5	in-vitro	ADBAHN
NCc1ccccc1[N+](=O)[O-]	1606108	169224529	/nfs/dbraw/zinc/22/45/29/169224529.db2.gz	PYYRNLDFMZVKCV-UHFFFAOYSA-N	0	3	152.153	1.054	50	5	in-vitro	ADBAHN
O=[N+]([O-])c1ccc(CNC2CC2)cc1	16401536	169413634	/nfs/dbraw/zinc/41/36/34/169413634.db2.gz	FJXSRARKJWZIOM-UHFFFAOYSA-N	0	3	192.218	1.847	50	5	in-vitro	ADBAHN
O=[N+]([O-])c1cccc(CNC2CC2)c1	16399846	169414230	/nfs/dbraw/zinc/41/42/30/169414230.db2.gz	GWSJEOSLGCHZPF-UHFFFAOYSA-N	0	3	192.218	1.847	50	5	in-vitro	ADBAHN
O=[N+]([O-])c1ccc2c(c1)CNCC2	13686846	171028301	/nfs/dbraw/zinc/02/83/01/171028301.db2.gz	YPRWYZSUBZXORL-UHFFFAOYSA-N	0	3	178.191	1.241	50	5	in-vivo	ADBAHN
O=[N+]([O-])c1ccc2c(c1)CCNC2	26897740	171045861	/nfs/dbraw/zinc/04/58/61/171045861.db2.gz	OUZGPBWVRKFMLS-UHFFFAOYSA-N	0	3	178.191	1.241	50	5	in-vitro	ADBAHN
O=[N+]([O-])c1ccc2c(c1)CNC2	33947409	171052289	/nfs/dbraw/zinc/05/22/89/171052289.db2.gz	UYSFPRNOPWMPJW-UHFFFAOYSA-N	0	3	164.164	1.198	50	5	in-vitro	ADBAHN
O=[N+]([O-])c1ccc2c(c1)CNCCC2	27550426	171183667	/nfs/dbraw/zinc/18/36/67/171183667.db2.gz	SMAZDNVHMACXLU-UHFFFAOYSA-N	0	3	192.218	1.631	50	5	in-vitro	ADBAHN
O=[N+]([O-])c1cc2c(cc1F)CNCC2	95093102	171185682	/nfs/dbraw/zinc/18/56/82/171185682.db2.gz	HEKBRXZMLYKQRP-UHFFFAOYSA-N	0	3	196.181	1.380	50	5	in-vitro	ADBAHN
C[N+]1(C)CCCc2cccc([O-])c21	409950	171207062	/nfs/dbraw/zinc/20/70/62/171207062.db2.gz	GDIVJHJSWQVLKI-UHFFFAOYSA-O	0	3	178.255	1.905	50	5		ADBAHN
O=[N+]([O-])c1ccc2c(c1)CNCCO2	138469162	204020982	/nfs/dbraw/zinc/02/09/82/204020982.db2.gz	XLSJIONOSGAQDN-UHFFFAOYSA-N	0	3	194.190	1.077	50	5	in-vitro	ADBAHN
CC[N+](C)(C)c1cccc([O-])c1	1341	342923773	/nfs/dbraw/zinc/92/37/73/342923773.db2.gz	VWLHWLSRQJQWRG-UHFFFAOYSA-O	0	3	166.244	1.979	50	5	fda	ADBAHN
CN(C)Cc1cccc([N+](=O)[O-])c1	1743169	342963587	/nfs/dbraw/zinc/96/35/87/342963587.db2.gz	IGGSKKPPZAJIFN-UHFFFAOYSA-N	0	3	180.207	1.656	50	5		ADBAHN
Cc1ccc(CN)cc1[N+](=O)[O-]	2524629	342974048	/nfs/dbraw/zinc/97/40/48/342974048.db2.gz	SYGIBQOBTAYVCA-UHFFFAOYSA-N	0	3	166.180	1.362	50	5	in-vitro	ADBAHN
Cc1ccc([N+](=O)[O-])cc1CN	2524627	342974203	/nfs/dbraw/zinc/97/42/03/342974203.db2.gz	GKYCQKHYOMZCHE-UHFFFAOYSA-N	0	3	166.180	1.362	50	5		ADBAHN
C[C@H](N)c1ccccc1[N+](=O)[O-]	21950123	343076085	/nfs/dbraw/zinc/07/60/85/343076085.db2.gz	UWYAACMYPJUURZ-LURJTMIESA-N	0	3	166.180	1.615	50	5	in-vitro	ADBAHN
O=[N+]([O-])C1C[C@H]1c1ccccc1	34588921	343122382	/nfs/dbraw/zinc/12/23/82/343122382.db2.gz	XRNLPUUQLOMTGY-DTWKUNHWSA-N	0	3	163.176	1.819	50	5		ADBAHN
Cc1c(CN)cccc1[N+](=O)[O-]	35648580	343135152	/nfs/dbraw/zinc/13/51/52/343135152.db2.gz	NRAKQVUYBPWPJN-UHFFFAOYSA-N	0	3	166.180	1.362	50	5	in-vitro	ADBAHN
CCOc1ccc(CN)cc1[N+](=O)[O-]	36732293	343148547	/nfs/dbraw/zinc/14/85/47/343148547.db2.gz	GIJDOHUYWOFMQZ-UHFFFAOYSA-N	0	3	196.206	1.452	50	5		ADBAHN
O=[N+]([O-])C1C[C@@H]1c1ccccc1	39245693	343207820	/nfs/dbraw/zinc/20/78/20/343207820.db2.gz	XRNLPUUQLOMTGY-BDAKNGLRSA-N	0	3	163.176	1.819	50	5		ADBAHN
O=[N+]([O-])C1C[C@@H]1c1ccccc1	39245694	343207904	/nfs/dbraw/zinc/20/79/04/343207904.db2.gz	XRNLPUUQLOMTGY-RKDXNWHRSA-N	0	3	163.176	1.819	50	5		ADBAHN
CN(C)Cc1ccc([N+](=O)[O-])cc1	68675219	343412495	/nfs/dbraw/zinc/41/24/95/343412495.db2.gz	ZRLVPQKSXHTXMN-UHFFFAOYSA-N	0	3	180.207	1.656	50	5	in-vitro	ADBAHN
Cc1ccc(CN(C)C)cc1[N+](=O)[O-]	83311419	343618183	/nfs/dbraw/zinc/61/81/83/343618183.db2.gz	HSNWJOUQLRPCFT-UHFFFAOYSA-N	0	3	194.234	1.965	50	5		ADBAHN
O=[N+]([O-])c1ccccc1CNC1CC1	19398977	351389500	/nfs/dbraw/zinc/38/95/00/351389500.db2.gz	YEKQXQGNWNIMBG-UHFFFAOYSA-N	0	3	192.218	1.847	50	5	in-vitro	ADBAHN
O=[N+]([O-])c1cccc2c1CNCC2	85210545	351653101	/nfs/dbraw/zinc/65/31/01/351653101.db2.gz	CMYHFBRLCZRXHE-UHFFFAOYSA-N	0	3	178.191	1.241	50	5		ADBAHN
O=[N+]([O-])c1cccc2c1CCNC2	16082960	409314283	/nfs/dbraw/zinc/31/42/83/409314283.db2.gz	YJNKVSVKLAVIMU-UHFFFAOYSA-N	0	3	178.191	1.241	50	5	in-vitro	ADBAHN
CCN1CCC(=C[N+](=O)[O-])CC1	675062608	538450005	/nfs/dbraw/zinc/45/00/05/538450005.db2.gz	JKJZGEJUAMSBCH-UHFFFAOYSA-N	0	3	170.212	1.263	50	5		ADBAHN