smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc([N+](=O)[O-])c(C(=O)N2CC[C@@]3(C2)CCC[N@@H+](C)C3)c1	ZINC000063527736	184285011	/nfs/dbraw/zinc/28/50/11/184285011.db2.gz	VGOOEIAZLFZIRF-KRWDZBQOSA-N	1	0	317.389	2.461	40	5		DEBBRO
O=C(NC1C[C@H]2CC[C@@H](C1)[N@H+]2C1CC1)c1ccc([N+](=O)[O-])cc1	ZINC000035312305	401898474	/nfs/dbraw/zinc/89/84/74/401898474.db2.gz	WBTNRRAIGOEEIY-SFESLNEESA-N	1	0	315.373	2.482	40	5		DEBBRO
Cc1ccc(CN2CCO[C@@]3(CCC[N@@H+](C)C3)C2)cc1[N+](=O)[O-]	ZINC000096157088	402062501	/nfs/dbraw/zinc/06/25/01/402062501.db2.gz	WEJOEAOQIXZCMS-QGZVFWFLSA-N	1	0	319.405	2.200	40	5		DEBBRO
CC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2	ZINC000016036549	182030506	/nfs/dbraw/zinc/03/05/06/182030506.db2.gz	HKFMCZVBOTVKDM-IBEXZBQWSA-N	1	0	318.437	2.466	40	5		DEBBRO
COC(=O)c1ccc(NCCC2CC[NH2+]CC2)c([N+](=O)[O-])c1	ZINC000039956293	183024579	/nfs/dbraw/zinc/02/45/79/183024579.db2.gz	XMLXDBOTDPPHPG-UHFFFAOYSA-N	1	0	307.350	2.183	40	5		DEBBRO
CC(=O)N1CCC2(C1)CC[NH+](Cc1cccc([N+](=O)[O-])c1)CC2	ZINC000096268662	402076143	/nfs/dbraw/zinc/07/61/43/402076143.db2.gz	JBEOGMDYJLTANS-UHFFFAOYSA-N	1	0	317.389	2.429	40	5		DEBBRO
CC1(C)C[C@]2(C)C[C@H]1C[C@@H]2NC(=O)CC[N+]1(C)CCOCC1	ZINC000005003744	181188933	/nfs/dbraw/zinc/18/89/33/181188933.db2.gz	VQORVKOBAJQQRB-VKJFTORMSA-O	1	0	309.474	2.184	40	5		DEBBRO
CC[N+]1(C[C@@H](O)CO[C@@H]2C[C@H](C)CC(C)(C)C2)CCOCC1	ZINC000005447318	401729564	/nfs/dbraw/zinc/72/95/64/401729564.db2.gz	LDHSDHWSXOQHLI-GVDBMIGSSA-N	1	0	314.490	2.446	40	5		DEBBRO
C[C@@H]1CC[C@H]2[C@@H](C[N+](C)(C)C)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@H]13	ZINC000017251609	401820014	/nfs/dbraw/zinc/82/00/14/401820014.db2.gz	SNGWWISTWVXYJT-NFSMSPSDSA-N	1	0	308.442	2.218	40	5		DEBBRO
O=[N+]([O-])c1cc(-c2noc(C3CC[NH2+]CC3)n2)cc([N+](=O)[O-])c1	ZINC000199783522	563920346	/nfs/dbraw/zinc/92/03/46/563920346.db2.gz	KDMIFTXSFCJRHG-UHFFFAOYSA-N	1	0	319.277	2.020	40	5		DEBBRO
Cc1ccc(CN2CCO[C@]3(CCC[N@@H+](C)C3)C2)cc1[N+](=O)[O-]	ZINC000096157087	402062848	/nfs/dbraw/zinc/06/28/48/402062848.db2.gz	WEJOEAOQIXZCMS-KRWDZBQOSA-N	1	0	319.405	2.200	40	5		DEBBRO
COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)[N+]2(C)C	ZINC000006519807	181348591	/nfs/dbraw/zinc/34/85/91/181348591.db2.gz	NRJDVMYLISHSNW-JJXSEGSLSA-N	1	0	318.393	2.012	40	5		DEBBRO
CC[NH+](CC)CCCNC(=O)c1noc2cc([N+](=O)[O-])ccc21	ZINC000001670684	401709575	/nfs/dbraw/zinc/70/95/75/401709575.db2.gz	ZYBRXYCOESUYLO-UHFFFAOYSA-N	1	0	320.349	2.198	40	5		DEBBRO
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)C[N+]1(C)CCOCC1	ZINC000005003387	181189039	/nfs/dbraw/zinc/18/90/39/181189039.db2.gz	AFBPXWUCOGYWBU-ZJPYXAASSA-N	1	0	314.490	2.302	40	5		DEBBRO
C[C@@H]1C[C@@H](C)C[NH+](C[C@@H](O)COc2ccc([N+](=O)[O-])cc2)C1	ZINC000006007749	181305430	/nfs/dbraw/zinc/30/54/30/181305430.db2.gz	JECVOHGLNGYZSU-UMVBOHGHSA-N	1	0	308.378	2.312	40	5		DEBBRO
CC(=O)N1CC[C@@]2(CC[N@H+](Cc3ccccc3[N+](=O)[O-])C2)C1	ZINC000063527685	184284773	/nfs/dbraw/zinc/28/47/73/184284773.db2.gz	ADQCJOWFJALAKV-MRXNPFEDSA-N	1	0	303.362	2.039	40	5		DEBBRO
CCOC(=O)[C@H](C[N+](=O)[O-])[C@H]1CCC[N@H+](Cc2ccccc2)C1	ZINC000091302932	193035116	/nfs/dbraw/zinc/03/51/16/193035116.db2.gz	IGSPOQYRPVORNS-JKSUJKDBSA-N	1	0	320.389	2.355	40	5		DEBBRO
C[C@H]1C[C@H](C)C[NH+](C[C@H](O)COc2ccc([N+](=O)[O-])cc2)C1	ZINC000036576572	182827261	/nfs/dbraw/zinc/82/72/61/182827261.db2.gz	JECVOHGLNGYZSU-YDHLFZDLSA-N	1	0	308.378	2.312	40	5		DEBBRO
O=[N+]([O-])c1ccc(OC[C@H](O)C[NH2+]Cc2ccccc2)cc1	ZINC000026897969	401842941	/nfs/dbraw/zinc/84/29/41/401842941.db2.gz	JEZGVYQHDSVFFU-OAHLLOKOSA-N	1	0	302.330	2.124	40	5		DEBBRO
CCOC(=O)[C@@H](C[N+](=O)[O-])[C@@H]1CCC[N@H+](Cc2ccccc2)C1	ZINC000091302929	193035796	/nfs/dbraw/zinc/03/57/96/193035796.db2.gz	IGSPOQYRPVORNS-CVEARBPZSA-N	1	0	320.389	2.355	40	5		DEBBRO
Nc1sc2cccc[n+]2c1C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000006449068	181342059	/nfs/dbraw/zinc/34/20/59/181342059.db2.gz	ALCVKVCZTFRKBW-UHFFFAOYSA-O	1	0	300.319	2.208	40	5		DEBBRO
Cc1ccc2oc(C(=O)OCC[N+]3(C)CCOCC3)cc2c1	ZINC000000341231	401695076	/nfs/dbraw/zinc/69/50/76/401695076.db2.gz	KGELBILMRZROSX-UHFFFAOYSA-N	1	0	304.366	2.375	40	5		DEBBRO
C[N@@H+]1CCC2(C1)CCN(C(=O)c1cccc([N+](=O)[O-])c1)CC2	ZINC000096268535	402076264	/nfs/dbraw/zinc/07/62/64/402076264.db2.gz	LQGSUIZVLSMIEX-UHFFFAOYSA-N	1	0	303.362	2.153	40	5		DEBBRO
COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1OC(=O)c1ccccc1)[N+]2(C)C	ZINC000006519804	181348635	/nfs/dbraw/zinc/34/86/35/181348635.db2.gz	NRJDVMYLISHSNW-QXSJWSMHSA-N	1	0	318.393	2.012	40	5		DEBBRO
C[C@@H]1C[C@H](C)C[N@@H+](C[C@H](O)COc2ccc([N+](=O)[O-])cc2)C1	ZINC000036576570	401905935	/nfs/dbraw/zinc/90/59/35/401905935.db2.gz	JECVOHGLNGYZSU-GUTXKFCHSA-N	1	0	308.378	2.312	40	5		DEBBRO
CC1CC[NH+](CCCNC(=O)Cc2ccccc2[N+](=O)[O-])CC1	ZINC000010540317	181673635	/nfs/dbraw/zinc/67/36/35/181673635.db2.gz	ATRTUAHEFNILLO-UHFFFAOYSA-N	1	0	319.405	2.376	40	5		DEBBRO
CC[N+]1(C[C@@H](O)CO[C@H]2C[C@H](C)CC(C)(C)C2)CCOCC1	ZINC000005447319	401729492	/nfs/dbraw/zinc/72/94/92/401729492.db2.gz	LDHSDHWSXOQHLI-BBWFWOEESA-N	1	0	314.490	2.446	40	5		DEBBRO
O=C(Cc1ccccc1[N+](=O)[O-])NCCC[NH+]1CCCCC1	ZINC000013667971	401803053	/nfs/dbraw/zinc/80/30/53/401803053.db2.gz	MCMYVAXXYUXADN-UHFFFAOYSA-N	1	0	305.378	2.130	40	5		DEBBRO
CC(C)(C)c1ccc(OCCOC[C@H](O)C[N+](C)(C)C)cc1	ZINC000041690074	183217836	/nfs/dbraw/zinc/21/78/36/183217836.db2.gz	VSOWAMGNCDSAJF-MRXNPFEDSA-N	1	0	310.458	2.447	40	5		DEBBRO
O=C(NCCC[NH+]1CCCC1)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000007924052	401746053	/nfs/dbraw/zinc/74/60/53/401746053.db2.gz	BMSFQGCWBHTITP-UHFFFAOYSA-N	1	0	311.769	2.464	40	5		DEBBRO
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@@H](O)C[N+]1(C)CCOCC1	ZINC000245231262	527811649	/nfs/dbraw/zinc/81/16/49/527811649.db2.gz	AFBPXWUCOGYWBU-XMTFNYHQSA-N	1	0	314.490	2.302	40	5		DEBBRO
Cc1ccc(C(=O)N2CCC[C@@]3(CC[N@@H+](C)C3)C2)cc1[N+](=O)[O-]	ZINC000063527721	184284590	/nfs/dbraw/zinc/28/45/90/184284590.db2.gz	QWEMSSQYIKWBIB-KRWDZBQOSA-N	1	0	317.389	2.461	40	5		DEBBRO
O=[N+]([O-])c1ccc(OC[C@@H](O)C[NH2+]Cc2ccccc2)cc1	ZINC000026897966	401842602	/nfs/dbraw/zinc/84/26/02/401842602.db2.gz	JEZGVYQHDSVFFU-HNNXBMFYSA-N	1	0	302.330	2.124	40	5		DEBBRO
C[C@@H]1C[C@@H](C)C[NH+](C[C@H](O)COc2ccccc2[N+](=O)[O-])C1	ZINC000037530356	401914907	/nfs/dbraw/zinc/91/49/07/401914907.db2.gz	OBFZHJUTVODORB-MCIONIFRSA-N	1	0	308.378	2.312	40	5		DEBBRO
CC1CC[NH+](CCCNC(=O)c2cccc([N+](=O)[O-])c2)CC1	ZINC000013669109	401803058	/nfs/dbraw/zinc/80/30/58/401803058.db2.gz	MQMJXWNXUSKDMT-UHFFFAOYSA-N	1	0	305.378	2.447	40	5		DEBBRO
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)C[N+]1(C)CCOCC1	ZINC000005003385	181189179	/nfs/dbraw/zinc/18/91/79/181189179.db2.gz	AFBPXWUCOGYWBU-BRSBDYLESA-N	1	0	314.490	2.302	40	5		DEBBRO
CC(=O)N1CC[C@@]2(C1)CCC[N@H+](Cc1ccc([N+](=O)[O-])cc1)C2	ZINC000063527698	184285022	/nfs/dbraw/zinc/28/50/22/184285022.db2.gz	BSWDVYCRZZOZSV-KRWDZBQOSA-N	1	0	317.389	2.429	40	5		DEBBRO
O=[N+]([O-])c1cc(Br)ccc1N1CCC[NH2+]CC1	ZINC000019519362	285082587	/nfs/dbraw/zinc/08/25/87/285082587.db2.gz	DAETUMFJCFGOEV-UHFFFAOYSA-N	1	0	300.156	2.157	40	5		DEBBRO
CC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2	ZINC000000526108	401700185	/nfs/dbraw/zinc/70/01/85/401700185.db2.gz	HKFMCZVBOTVKDM-SHIAMNQESA-N	1	0	318.437	2.466	40	5		DEBBRO
C[C@H]1C[C@H](C)C[NH+](C[C@H](O)COc2ccccc2[N+](=O)[O-])C1	ZINC000037530354	401914929	/nfs/dbraw/zinc/91/49/29/401914929.db2.gz	OBFZHJUTVODORB-IHRRRGAJSA-N	1	0	308.378	2.312	40	5		DEBBRO
C[N+](C)(C)C[C@@H](O)COCCOC12CC3CC(CC(C3)C1)C2	ZINC000226072415	402326091	/nfs/dbraw/zinc/32/60/91/402326091.db2.gz	BWPQZLABYAOAQM-AWDGRILASA-N	1	0	312.474	2.056	40	5		DEBBRO
CC1CC[NH+](CCCNC(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000007077849	401736251	/nfs/dbraw/zinc/73/62/51/401736251.db2.gz	OWFATDSSBMYYPL-UHFFFAOYSA-N	1	0	305.378	2.447	40	5		DEBBRO
C[C@@H]1C[C@H](C)C[N@@H+](C[C@H](O)COc2ccccc2[N+](=O)[O-])C1	ZINC000037530352	401914970	/nfs/dbraw/zinc/91/49/70/401914970.db2.gz	OBFZHJUTVODORB-MJBXVCDLSA-N	1	0	308.378	2.312	40	5		DEBBRO
O=C(OCC[NH+]1CCCCC1)c1noc2cc([N+](=O)[O-])ccc21	ZINC000001670690	401709587	/nfs/dbraw/zinc/70/95/87/401709587.db2.gz	QKIRKVIHSHBSKD-UHFFFAOYSA-N	1	0	319.317	2.379	40	5		DEBBRO
C[N+]1(C)CCN(S(=O)(=O)c2ccccc2)c2ccccc21	ZINC000001696112	401709633	/nfs/dbraw/zinc/70/96/33/401709633.db2.gz	REPCUUKGVGGSSS-UHFFFAOYSA-N	1	0	303.407	2.462	40	5		DEBBRO
CCOC(=O)[C@H](C[N+](=O)[O-])[C@@H]1CCC[N@H+](Cc2ccccc2)C1	ZINC000091302930	193035943	/nfs/dbraw/zinc/03/59/43/193035943.db2.gz	IGSPOQYRPVORNS-HZPDHXFCSA-N	1	0	320.389	2.355	40	5		DEBBRO
C[N+](C)(C)CCOC(=O)[C@@H](c1ccccc1)C1(O)CCCC1	ZINC000006519604	300876670	/nfs/dbraw/zinc/87/66/70/300876670.db2.gz	ORQOLTMIVNWOPH-MRXNPFEDSA-N	1	0	306.426	2.325	40	5		DEBBRO
CC(=O)N1CCC[C@@]2(CC[N@H+](Cc3ccc([N+](=O)[O-])cc3)C2)C1	ZINC000063527634	184285003	/nfs/dbraw/zinc/28/50/03/184285003.db2.gz	IWVIAQLHDJJNHR-KRWDZBQOSA-N	1	0	317.389	2.429	40	5		DEBBRO
CC(=O)N1CCC[C@]2(CC[N@H+](Cc3ccc([N+](=O)[O-])cc3)C2)C1	ZINC000063527633	184284674	/nfs/dbraw/zinc/28/46/74/184284674.db2.gz	IWVIAQLHDJJNHR-QGZVFWFLSA-N	1	0	317.389	2.429	40	5		DEBBRO
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCC[NH+]1CCCC1	ZINC000013673991	401802998	/nfs/dbraw/zinc/80/29/98/401802998.db2.gz	ODBKJAFXQICVHP-RMKNXTFCSA-N	1	0	303.362	2.210	40	5		DEBBRO
C[N@@H+]1CCC2(C1)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)CC2	ZINC000096268532	402076178	/nfs/dbraw/zinc/07/61/78/402076178.db2.gz	UTCKALYWGZHRLZ-UHFFFAOYSA-N	1	0	303.362	2.153	40	5		DEBBRO
Cc1cc(C(=O)NCCC2CC[NH+](C)CC2)ccc1[N+](=O)[O-]	ZINC000216930310	402290083	/nfs/dbraw/zinc/29/00/83/402290083.db2.gz	MZWMVCADJSUFQE-UHFFFAOYSA-N	1	0	305.378	2.365	40	5		DEBBRO
C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2	ZINC000012466998	525357696	/nfs/dbraw/zinc/35/76/96/525357696.db2.gz	PIPAJLPNWZMYQA-FCLJQHQZSA-N	1	0	304.410	2.076	40	5	in-man	DEBBRO
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@H](O)C[N+]1(C)CCOCC1	ZINC000245231261	527808429	/nfs/dbraw/zinc/80/84/29/527808429.db2.gz	AFBPXWUCOGYWBU-TVFCKZIOSA-N	1	0	314.490	2.302	40	5		DEBBRO
C[C@@H]1C[C@@H](C)C[NH+](C[C@@H](O)COc2ccccc2[N+](=O)[O-])C1	ZINC000006007752	181305474	/nfs/dbraw/zinc/30/54/74/181305474.db2.gz	OBFZHJUTVODORB-MGPQQGTHSA-N	1	0	308.378	2.312	40	5		DEBBRO
C[N@H+]1C[C@H]2CC[C@@H](C1)C2(C)OC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000001706463	401709568	/nfs/dbraw/zinc/70/95/68/401709568.db2.gz	YGSQJANEQMYLLP-OCZCAGDBSA-N	1	0	304.346	2.482	40	5		DEBBRO
CC(=O)N1CC[C@]2(C1)CCC[N@H+](Cc1ccc([N+](=O)[O-])cc1)C2	ZINC000063527699	184284978	/nfs/dbraw/zinc/28/49/78/184284978.db2.gz	BSWDVYCRZZOZSV-QGZVFWFLSA-N	1	0	317.389	2.429	40	5		DEBBRO
C[NH+](C)CCNC(=O)c1cccc2nc3cccc(F)c3nc21	ZINC000005541376	257231513	/nfs/dbraw/zinc/23/15/13/257231513.db2.gz	DDUMHFXTQIMXFR-UHFFFAOYSA-N	1	0	312.348	2.214	40	5		DEBBRO
C[NH+]1CCC(NC(=O)CSCc2ccc([N+](=O)[O-])cc2)CC1	ZINC000216929099	402289886	/nfs/dbraw/zinc/28/98/86/402289886.db2.gz	VZMJGSPTTVLBLV-UHFFFAOYSA-N	1	0	323.418	2.038	40	5		DEBBRO
Cc1c(C(=O)NCCC2CC[NH+](C)CC2)cccc1[N+](=O)[O-]	ZINC000216926057	201504392	/nfs/dbraw/zinc/50/43/92/201504392.db2.gz	RFYGWOGLOIGOTN-UHFFFAOYSA-N	1	0	305.378	2.365	40	5		DEBBRO
C[C@H]1C[C@@H](OC[C@H](O)C[N+]2(C)CCOCC2)CC(C)(C)C1	ZINC000005447219	401729539	/nfs/dbraw/zinc/72/95/39/401729539.db2.gz	FDQUJFFWDKRYJR-ARFHVFGLSA-N	1	0	300.463	2.056	40	5		DEBBRO
C[N+](C)(C)C[C@H](O)COCCOC12CC3CC(CC(C3)C1)C2	ZINC000226072425	402326112	/nfs/dbraw/zinc/32/61/12/402326112.db2.gz	BWPQZLABYAOAQM-LESVLKBLSA-N	1	0	312.474	2.056	40	5		DEBBRO
O=C(NCCC[NH+]1CCCC1)c1ccc([N+](=O)[O-])cc1Cl	ZINC000007924062	401745823	/nfs/dbraw/zinc/74/58/23/401745823.db2.gz	BAHZGKTVABSPOX-UHFFFAOYSA-N	1	0	311.769	2.464	40	5		DEBBRO
C[N+]1(CCCNC(=O)Nc2ccc(Cl)cc2)CCOCC1	ZINC000001736408	401710497	/nfs/dbraw/zinc/71/04/97/401710497.db2.gz	BFMDTUHVYZNORD-UHFFFAOYSA-O	1	0	312.821	2.328	40	5		DEBBRO
C[C@@H]1C[C@H](C)C[N@@H+](C[C@@H](O)COc2ccccc2[N+](=O)[O-])C1	ZINC000012170143	401781314	/nfs/dbraw/zinc/78/13/14/401781314.db2.gz	OBFZHJUTVODORB-HZSPNIEDSA-N	1	0	308.378	2.312	40	5		DEBBRO
C[C@@H]1C[C@@H](C)C[NH+](C[C@H](O)COc2ccc([N+](=O)[O-])cc2)C1	ZINC000036576574	401905891	/nfs/dbraw/zinc/90/58/91/401905891.db2.gz	JECVOHGLNGYZSU-NFAWXSAZSA-N	1	0	308.378	2.312	40	5		DEBBRO
Fc1c(Cl)cc(Cl)cc1C[N+]12CN3CN(CN(C3)C1)C2	ZINC000584906268	357332240	/nfs/dbraw/zinc/33/22/40/357332240.db2.gz	SIDWUFXJUUMPQR-UHFFFAOYSA-N	1	0	318.203	2.141	40	5		DEBBRO
COc1ccc([N+](=O)[O-])cc1NC(=O)CC1CC[NH+](C)CC1	ZINC000216894964	201502330	/nfs/dbraw/zinc/50/23/30/201502330.db2.gz	RLUUPPHQPQDAIB-UHFFFAOYSA-N	1	0	307.350	2.274	40	5		DEBBRO
CN(C)C(=O)Oc1ccc([N+](C)(C)C)cc1OC(=O)N(C)C	ZINC000001718625	401710261	/nfs/dbraw/zinc/71/02/61/401710261.db2.gz	RLVNTKUTIIYXAS-UHFFFAOYSA-N	1	0	310.374	2.004	40	5		DEBBRO
O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCC[NH+]1CCCC1	ZINC000010450003	401770539	/nfs/dbraw/zinc/77/05/39/401770539.db2.gz	WXQGEWBURTXETN-BQYQJAHWSA-N	1	0	303.362	2.210	40	5		DEBBRO
CC(=O)N1CCC2(CC[N@H+](Cc3ccc([N+](=O)[O-])cc3)C2)CC1	ZINC000063527697	184284987	/nfs/dbraw/zinc/28/49/87/184284987.db2.gz	KSMFGXSGEJHMMF-UHFFFAOYSA-N	1	0	317.389	2.429	40	5		DEBBRO
Cc1ccc([N+](=O)[O-])c(C(=O)N2CC[C@]3(C2)CCC[N@@H+](C)C3)c1	ZINC000063527737	184285149	/nfs/dbraw/zinc/28/51/49/184285149.db2.gz	VGOOEIAZLFZIRF-QGZVFWFLSA-N	1	0	317.389	2.461	40	5		DEBBRO
CC[NH+](CC)CCOC(=O)c1noc2cc([N+](=O)[O-])ccc21	ZINC000001670688	401709711	/nfs/dbraw/zinc/70/97/11/401709711.db2.gz	SAPHHEAGRUSZJW-UHFFFAOYSA-N	1	0	307.306	2.235	40	5		DEBBRO
C[C@H]1C[NH2+]CCN1c1ccc(Br)cc1[N+](=O)[O-]	ZINC000054375155	402067347	/nfs/dbraw/zinc/06/73/47/402067347.db2.gz	TZORVANCTACDBO-QMMMGPOBSA-N	1	0	300.156	2.155	40	5		DEBBRO
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@@H](O)C[N+]1(C)CCOCC1	ZINC000013305189	401798230	/nfs/dbraw/zinc/79/82/30/401798230.db2.gz	AFBPXWUCOGYWBU-XDNAFOTISA-N	1	0	314.490	2.302	40	5		DEBBRO
CCNc1nc(NCc2cccc([N+](=O)[O-])c2)cc(C2CC2)[nH+]1	ZINC000329024560	404205212	/nfs/dbraw/zinc/20/52/12/404205212.db2.gz	PAZQYAUTKMPTBX-UHFFFAOYSA-N	1	0	313.361	2.150	40	5		DEBBRO
O=C(NCC[NH+]1CCCCC1)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000016384526	333199615	/nfs/dbraw/zinc/19/96/15/333199615.db2.gz	ZQXUYEXNRJEUDX-UHFFFAOYSA-N	1	0	311.769	2.464	40	5		DEBBRO
[NH3+]CCNc1ccc([N+](=O)[O-])c(NCCOc2ccccc2)c1	ZINC000003963722	181059414	/nfs/dbraw/zinc/05/94/14/181059414.db2.gz	FPSUNCLAPHMIGE-UHFFFAOYSA-N	1	0	316.361	2.456	40	5		DEBBRO
C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2	ZINC000012466871	401786460	/nfs/dbraw/zinc/78/64/60/401786460.db2.gz	PIPAJLPNWZMYQA-WFVVYAPDSA-N	1	0	304.410	2.076	40	5	in-man	DEBBRO
C[NH+]1CCC(CCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1	ZINC000102640912	402169693	/nfs/dbraw/zinc/16/96/93/402169693.db2.gz	XOXAFAHBSDMNHW-QPJJXVBHSA-N	1	0	317.389	2.456	40	5		DEBBRO
C[C@@H]1C[NH2+]CCN1c1ccc(Br)cc1[N+](=O)[O-]	ZINC000054375153	297104162	/nfs/dbraw/zinc/10/41/62/297104162.db2.gz	TZORVANCTACDBO-MRVPVSSYSA-N	1	0	300.156	2.155	40	5		DEBBRO
CC(=O)N1CC[C@]2(CC[N@H+](Cc3ccccc3[N+](=O)[O-])C2)C1	ZINC000063527684	184284730	/nfs/dbraw/zinc/28/47/30/184284730.db2.gz	ADQCJOWFJALAKV-INIZCTEOSA-N	1	0	303.362	2.039	40	5		DEBBRO
C[NH+]1CCC(CCNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1	ZINC000120223178	195122145	/nfs/dbraw/zinc/12/21/45/195122145.db2.gz	YKTIGRKADQINRQ-AATRIKPKSA-N	1	0	317.389	2.456	40	5		DEBBRO
CC1(C)C[C@@]2(C)C[C@@H]1C[C@@H]2NC(=O)CC[N+]1(C)CCOCC1	ZINC000003152828	180987070	/nfs/dbraw/zinc/98/70/70/180987070.db2.gz	VQORVKOBAJQQRB-RLFYNMQTSA-O	1	0	309.474	2.184	40	5		DEBBRO
CC(=O)N1CC[C@]2(C1)CCC[N@H+](Cc1cccc([N+](=O)[O-])c1)C2	ZINC000063527731	184284691	/nfs/dbraw/zinc/28/46/91/184284691.db2.gz	BYDOJUUGDALKNZ-QGZVFWFLSA-N	1	0	317.389	2.429	40	5		DEBBRO
COc1cc2c(cc1OC)[C@H]1CCN3C(=O)CC[C@@H]3[N+]1(C)CC2	ZINC000001564526	286261188	/nfs/dbraw/zinc/26/11/88/286261188.db2.gz	DLBKWQHFVZZPHA-NJKBTARHSA-N	1	0	317.409	2.100	40	5		DEBBRO
CC(C)(C)c1ccc(OCCOC[C@@H](O)C[N+](C)(C)C)cc1	ZINC000041690077	183217901	/nfs/dbraw/zinc/21/79/01/183217901.db2.gz	VSOWAMGNCDSAJF-INIZCTEOSA-N	1	0	310.458	2.447	40	5		DEBBRO
Cc1ccc2c(c1)c(=O)c1c3c(ccc1NCC[NH+](C)C)nnn32	ZINC000005732916	401731141	/nfs/dbraw/zinc/73/11/41/401731141.db2.gz	VOKYJMLZEOIPFL-UHFFFAOYSA-N	1	0	321.384	2.116	40	5		DEBBRO
C[C@@H]1C[C@H](C)C[N@@H+](C[C@@H](O)COc2ccc([N+](=O)[O-])cc2)C1	ZINC000012170154	401781127	/nfs/dbraw/zinc/78/11/27/401781127.db2.gz	JECVOHGLNGYZSU-VNHYZAJKSA-N	1	0	308.378	2.312	40	5		DEBBRO
C[C@H]1C[C@H](OC[C@H](O)C[N+]2(C)CCOCC2)CC(C)(C)C1	ZINC000005447217	190621160	/nfs/dbraw/zinc/62/11/60/190621160.db2.gz	FDQUJFFWDKRYJR-XHSDSOJGSA-N	1	0	300.463	2.056	40	5		DEBBRO
CC(C)[C@H]1CC[C@H](C)C[C@H]1OC[C@H](O)C[N+]1(C)CCOCC1	ZINC000005003386	181188787	/nfs/dbraw/zinc/18/87/87/181188787.db2.gz	AFBPXWUCOGYWBU-BSDSXHPESA-N	1	0	314.490	2.302	40	5		DEBBRO
Cc1ccc(C(=O)N2CCC[C@]3(CC[N@@H+](C)C3)C2)cc1[N+](=O)[O-]	ZINC000063527720	184284572	/nfs/dbraw/zinc/28/45/72/184284572.db2.gz	QWEMSSQYIKWBIB-QGZVFWFLSA-N	1	0	317.389	2.461	40	5		DEBBRO
C[NH+]1CCN(Cc2ccc([N+](=O)[O-])cc2Br)CC1	ZINC000071256236	402271607	/nfs/dbraw/zinc/27/16/07/402271607.db2.gz	KOMOLYCXAZZBOA-UHFFFAOYSA-N	1	0	314.183	2.105	40	5		DEBBRO
CCOC(=O)[C@@H](C[N+](=O)[O-])[C@H]1CCC[N@H+](Cc2ccccc2)C1	ZINC000091302931	193035881	/nfs/dbraw/zinc/03/58/81/193035881.db2.gz	IGSPOQYRPVORNS-HOTGVXAUSA-N	1	0	320.389	2.355	40	5		DEBBRO
C[N+](C)(C)CCOC(=O)[C@H](c1ccccc1)C1(O)CCCC1	ZINC000001717763	280177763	/nfs/dbraw/zinc/17/77/63/280177763.db2.gz	ORQOLTMIVNWOPH-INIZCTEOSA-N	1	0	306.426	2.325	40	5		DEBBRO
O=C(NCCC[NH+]1CCCC1)c1cc([N+](=O)[O-])ccc1Cl	ZINC000010450021	401770214	/nfs/dbraw/zinc/77/02/14/401770214.db2.gz	YVLCPFMWHDFIQE-UHFFFAOYSA-N	1	0	311.769	2.464	40	5		DEBBRO
CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC[C@H](O)C[N+]1(C)CCOCC1	ZINC000005003388	181188956	/nfs/dbraw/zinc/18/89/56/181188956.db2.gz	AFBPXWUCOGYWBU-XWTMOSNGSA-N	1	0	314.490	2.302	40	5		DEBBRO
CC(=O)N1CC[C@@]2(C1)CCC[N@H+](Cc1cccc([N+](=O)[O-])c1)C2	ZINC000063527730	184284943	/nfs/dbraw/zinc/28/49/43/184284943.db2.gz	BYDOJUUGDALKNZ-KRWDZBQOSA-N	1	0	317.389	2.429	40	5		DEBBRO
CC(C)N1C[C@H](O)C[C@H]1c1nc(-c2cccc([N+](=O)[O-])c2)no1	ZINC000015674873	182011714	/nfs/dbraw/zinc/01/17/14/182011714.db2.gz	RCACJKNUGOEHRX-OLZOCXBDSA-N	1	0	318.333	2.161	40	5	biogenic,in-vitro	DEBBRO
COc1cc2c(cc1OC)[C@@H]1CCN3C(=O)CC[C@@H]3[N+]1(C)CC2	ZINC000005120945	181205631	/nfs/dbraw/zinc/20/56/31/181205631.db2.gz	DLBKWQHFVZZPHA-OJIYZUOWSA-N	1	0	317.409	2.100	40	5		DEBBRO
Cc1ccc(C(=O)N2CCC3(C2)CC[NH+](C)CC3)cc1[N+](=O)[O-]	ZINC000096268557	402076202	/nfs/dbraw/zinc/07/62/02/402076202.db2.gz	VRSJCWPYEXPTCL-UHFFFAOYSA-N	1	0	317.389	2.461	40	5		DEBBRO
C[C@@H]1CC[C@H]2[C@H](C[N+](C)(C)C)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@H]13	ZINC000017251613	401820331	/nfs/dbraw/zinc/82/03/31/401820331.db2.gz	SNGWWISTWVXYJT-DINPIGOHSA-N	1	0	308.442	2.218	40	5		DEBBRO