smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])C1CCCCCCCCCC[C@H]1[N+](=O)[O-]	ZINC000045068425	369274488	/nfs/dbraw/zinc/27/44/88/369274488.db2.gz	YNIYBFNGJQELGI-VXGBXAGGSA-N	0	3	258.318	3.192	50	5		CGBAHN
COc1ccc([N+](=O)[O-])cc1CN[C@H]1CCCC[C@H]1C	ZINC000004856339	170031030	/nfs/dbraw/zinc/03/10/30/170031030.db2.gz	AZGRRMFLIVWBTP-RISCZKNCSA-N	0	3	278.352	3.272	50	5		CGBAHN
CN(C)CCSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000083851146	370008912	/nfs/dbraw/zinc/00/89/12/370008912.db2.gz	IOYGNARXTOHCBJ-UHFFFAOYSA-N	0	3	294.298	3.267	50	5		CGBAHN
COc1ccc([C@@H]2Oc3ccccc3CC2[N+](=O)[O-])cc1	ZINC000252618427	377642518	/nfs/dbraw/zinc/64/25/18/377642518.db2.gz	LGGXIMSJUQRDQF-ZBFHGGJFSA-N	0	3	285.299	3.017	50	5		CGBAHN
C[C@@H](NCc1ccc([N+](=O)[O-])cc1)c1ccccc1	ZINC000020035362	278357807	/nfs/dbraw/zinc/35/78/07/278357807.db2.gz	FCBCKDRJNBHFGB-GFCCVEGCSA-N	0	3	256.305	3.446	50	5		CGBAHN
Cc1ccc(OCCN2CCC(C)CC2)c([N+](=O)[O-])c1	ZINC000004845120	170029869	/nfs/dbraw/zinc/02/98/69/170029869.db2.gz	LZGNJPAFPONPFO-UHFFFAOYSA-N	0	3	278.352	3.014	50	5		CGBAHN
C[C@@H](Cc1ccsc1)NCc1csc([N+](=O)[O-])c1	ZINC000049157236	416467559	/nfs/dbraw/zinc/46/75/59/416467559.db2.gz	RADSMJJXYWCMMY-VIFPVBQESA-N	0	3	282.390	3.439	50	5		CGBAHN
Cc1ccc([N+](=O)[O-])c2c1[C@H](N1CCCC1)C(C)(C)O2	ZINC000004105244	169932242	/nfs/dbraw/zinc/93/22/42/169932242.db2.gz	NARJZUVUBYEUKW-AWEZNQCLSA-N	0	3	276.336	3.211	50	5		CGBAHN
CN(CCc1ccccc1)Cc1cccc([N+](=O)[O-])c1	ZINC000019633058	368758996	/nfs/dbraw/zinc/75/89/96/368758996.db2.gz	XQPNEVQVPHJIST-UHFFFAOYSA-N	0	3	270.332	3.269	50	5		CGBAHN
O=[N+]([O-])C1CCCCCCCCCC[C@@H]1[N+](=O)[O-]	ZINC000045068428	369274468	/nfs/dbraw/zinc/27/44/68/369274468.db2.gz	YNIYBFNGJQELGI-RYUDHWBXSA-N	0	3	258.318	3.192	50	5		CGBAHN
O=[N+]([O-])c1ccc(CN2CCC(n3cccc3)CC2)cc1	ZINC000058526534	369570270	/nfs/dbraw/zinc/57/02/70/369570270.db2.gz	IKBOFRFUSOFSLK-UHFFFAOYSA-N	0	3	285.347	3.233	50	5		CGBAHN
COCCNCc1ccc(-c2ccc([N+](=O)[O-])cc2)s1	ZINC000102419415	397646520	/nfs/dbraw/zinc/64/65/20/397646520.db2.gz	OPHYGSISRJBWHM-UHFFFAOYSA-N	0	3	292.360	3.059	50	5		CGBAHN
CN(C/C=C/c1ccccc1[N+](=O)[O-])CCc1ccccn1	ZINC000004980805	170048589	/nfs/dbraw/zinc/04/85/89/170048589.db2.gz	DFVQFBRINHBGHT-SOFGYWHQSA-N	0	3	297.358	3.178	50	5		CGBAHN
COc1ccc([C@H]2Oc3ccccc3CC2[N+](=O)[O-])cc1	ZINC000252618425	393124384	/nfs/dbraw/zinc/12/43/84/393124384.db2.gz	LGGXIMSJUQRDQF-GOEBONIOSA-N	0	3	285.299	3.017	50	5		CGBAHN
O=[N+]([O-])c1ccc2c(CN3CCCCC3)c[nH]c2c1	ZINC000001852915	368440638	/nfs/dbraw/zinc/44/06/38/368440638.db2.gz	CGHIJADMYOVGCZ-UHFFFAOYSA-N	0	3	259.309	3.062	50	5		CGBAHN
Cc1ccc(CNCc2ccccc2)cc1[N+](=O)[O-]	ZINC000006940447	170256951	/nfs/dbraw/zinc/25/69/51/170256951.db2.gz	ZHMSNWNAFWEPMA-UHFFFAOYSA-N	0	3	256.305	3.193	50	5		CGBAHN
Cc1ccc(OCCN2CCC[C@@H](C)C2)c([N+](=O)[O-])c1	ZINC000004906722	170039529	/nfs/dbraw/zinc/03/95/29/170039529.db2.gz	CJTKZIKEOLMTQQ-CYBMUJFWSA-N	0	3	278.352	3.014	50	5		CGBAHN
O=[N+]([O-])c1ccccc1OCCCCNCc1ccco1	ZINC000003247008	368498611	/nfs/dbraw/zinc/49/86/11/368498611.db2.gz	FGAFDROPXCVWFN-UHFFFAOYSA-N	0	3	290.319	3.137	50	5		CGBAHN
CCCN(Cc1ccc([N+](=O)[O-])s1)CC1CC1	ZINC000000215842	618633154	/nfs/dbraw/zinc/63/31/54/618633154.db2.gz	IVTVWRMMPWUQQO-UHFFFAOYSA-N	0	3	254.355	3.278	50	5		CGBAHN
CCCCCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000004054450	368529842	/nfs/dbraw/zinc/52/98/42/368529842.db2.gz	XUDHZSFABKEGLF-UHFFFAOYSA-N	0	3	291.395	3.297	50	5		CGBAHN
O=[N+]([O-])c1ccc(N[C@H]2CCN3CCCC[C@H]23)c(Cl)c1	ZINC000047272566	369311399	/nfs/dbraw/zinc/31/13/99/369311399.db2.gz	QZEQERWRTZTGNG-UONOGXRCSA-N	0	3	295.770	3.287	50	5		CGBAHN
O=[N+]([O-])c1ccc(CCN2CCc3ccccc3C2)cc1	ZINC000051112580	369446781	/nfs/dbraw/zinc/44/67/81/369446781.db2.gz	UESFUXWNEATOPE-UHFFFAOYSA-N	0	3	282.343	3.196	50	5		CGBAHN
C[C@@H]1CCCN(C/C=C/c2ccccc2[N+](=O)[O-])C1	ZINC000004988352	170049708	/nfs/dbraw/zinc/04/97/08/170049708.db2.gz	JEORQQLXFZZLLJ-OQHXTRMZSA-N	0	3	260.337	3.340	50	5		CGBAHN
COc1ccc([N+](=O)[O-])cc1CN[C@@H]1CCCC[C@@H]1C	ZINC000004856347	170031147	/nfs/dbraw/zinc/03/11/47/170031147.db2.gz	AZGRRMFLIVWBTP-SMDDNHRTSA-N	0	3	278.352	3.272	50	5		CGBAHN
CC[C@@H]1CCCN(Cn2ncc3cc([N+](=O)[O-])ccc32)C1	ZINC000042095252	174637024	/nfs/dbraw/zinc/63/70/24/174637024.db2.gz	SXYURFQIZDXDHN-GFCCVEGCSA-N	0	3	288.351	3.024	50	5		CGBAHN
C[C@H]1CCCCN1C/C=C/c1ccccc1[N+](=O)[O-]	ZINC000004989157	391923377	/nfs/dbraw/zinc/92/33/77/391923377.db2.gz	WDUFHALGCCZXFY-PPGNKHEKSA-N	0	3	260.337	3.482	50	5		CGBAHN
Cc1ccc([N+](=O)[O-])c2c1[C@@H](N1CCCC1)C(C)(C)O2	ZINC000004105245	368531400	/nfs/dbraw/zinc/53/14/00/368531400.db2.gz	NARJZUVUBYEUKW-CQSZACIVSA-N	0	3	276.336	3.211	50	5		CGBAHN
O=[N+]([O-])c1ccccc1CNCCc1ccc(F)cc1	ZINC000019720728	368761806	/nfs/dbraw/zinc/76/18/06/368761806.db2.gz	HNVPRVIQHQQGAK-UHFFFAOYSA-N	0	3	274.295	3.066	50	5		CGBAHN
O=[N+]([O-])c1ccccc1CNCCc1cccc(F)c1	ZINC000019720934	368762041	/nfs/dbraw/zinc/76/20/41/368762041.db2.gz	RHSGGAHKCSKFDT-UHFFFAOYSA-N	0	3	274.295	3.066	50	5		CGBAHN
O=[N+]([O-])c1ccc(N[C@@H]2CCN3CCCC[C@@H]23)c(Cl)c1	ZINC000195529116	376110005	/nfs/dbraw/zinc/11/00/05/376110005.db2.gz	QZEQERWRTZTGNG-KGLIPLIRSA-N	0	3	295.770	3.287	50	5		CGBAHN
CC(C)CN(Cn1ncc2cc([N+](=O)[O-])ccc21)C1CC1	ZINC000026625271	391950806	/nfs/dbraw/zinc/95/08/06/391950806.db2.gz	FWAZTXKBTNPEEH-UHFFFAOYSA-N	0	3	288.351	3.022	50	5		CGBAHN
C[C@H](NCc1cc(Cl)ccc1[N+](=O)[O-])C1CC1	ZINC000084439768	566882024	/nfs/dbraw/zinc/88/20/24/566882024.db2.gz	LTFPNPNORKKXMR-QMMMGPOBSA-N	0	3	254.717	3.136	50	5		CGBAHN
O=[N+]([O-])c1ccc2[nH]cc(CN3CCCCC3)c2c1	ZINC000002026808	368444829	/nfs/dbraw/zinc/44/48/29/368444829.db2.gz	OUZMDCXVRKYIHS-UHFFFAOYSA-N	0	3	259.309	3.062	50	5		CGBAHN
Cc1c([C@@H](C)NCCc2ccccn2)cccc1[N+](=O)[O-]	ZINC000095419144	370187211	/nfs/dbraw/zinc/18/72/11/370187211.db2.gz	TYZDEHPHJVHFFK-CYBMUJFWSA-N	0	3	285.347	3.192	50	5		CGBAHN
COC[C@H](NCc1ccc([N+](=O)[O-])c(Cl)c1)C(C)C	ZINC000095940914	185035918	/nfs/dbraw/zinc/03/59/18/185035918.db2.gz	OZLIRNDSMFSLBV-LBPRGKRZSA-N	0	3	286.759	3.009	50	5		CGBAHN
Cc1noc(C)c1[C@H](C)CNCc1cccc([N+](=O)[O-])c1	ZINC000095434248	370192493	/nfs/dbraw/zinc/19/24/93/370192493.db2.gz	SAKFOHQOERFJRA-SNVBAGLBSA-N	0	3	289.335	3.093	50	5		CGBAHN
CC(C)N(Cc1csc([N+](=O)[O-])c1)C1CCOCC1	ZINC000075145377	369896864	/nfs/dbraw/zinc/89/68/64/369896864.db2.gz	IIOMABMUURZPGG-UHFFFAOYSA-N	0	3	284.381	3.046	50	5		CGBAHN
COc1ccc([C@H]2Oc3ccccc3CC2[N+](=O)[O-])cc1	ZINC000252618424	393124312	/nfs/dbraw/zinc/12/43/12/393124312.db2.gz	LGGXIMSJUQRDQF-GDBMZVCRSA-N	0	3	285.299	3.017	50	5		CGBAHN
Cc1nc(CCN[C@@H](C)c2ccc([N+](=O)[O-])cc2)cs1	ZINC000096476421	230379844	/nfs/dbraw/zinc/37/98/44/230379844.db2.gz	NMEAJDNBIUVLOR-JTQLQIEISA-N	0	3	291.376	3.253	50	5		CGBAHN
O=[N+]([O-])c1ccc(NCCNCc2ccco2)c(Cl)c1	ZINC000007519485	170287930	/nfs/dbraw/zinc/28/79/30/170287930.db2.gz	XATXKAFFXKWTPP-UHFFFAOYSA-N	0	3	295.726	3.043	50	5		CGBAHN
C[C@H](Cc1ccsc1)NCc1csc([N+](=O)[O-])c1	ZINC000049157240	416467621	/nfs/dbraw/zinc/46/76/21/416467621.db2.gz	RADSMJJXYWCMMY-SECBINFHSA-N	0	3	282.390	3.439	50	5		CGBAHN
O=[N+]([O-])c1ccc(N2CCN(C3CCCCC3)CC2)cc1	ZINC000011691812	368594529	/nfs/dbraw/zinc/59/45/29/368594529.db2.gz	YYSXXRSTZDEWBW-UHFFFAOYSA-N	0	3	289.379	3.050	50	5		CGBAHN
O=[N+]([O-])c1ccccc1CNCCc1c[nH]c2ccccc12	ZINC000019349544	368748895	/nfs/dbraw/zinc/74/88/95/368748895.db2.gz	ZIEAAKFMVJDXHQ-UHFFFAOYSA-N	0	3	295.342	3.408	50	5		CGBAHN
Cc1ccc(OCCN2CCC[C@H](C)C2)c([N+](=O)[O-])c1	ZINC000004906719	170039503	/nfs/dbraw/zinc/03/95/03/170039503.db2.gz	CJTKZIKEOLMTQQ-ZDUSSCGKSA-N	0	3	278.352	3.014	50	5		CGBAHN
NCc1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cc1	ZINC000095704699	185018014	/nfs/dbraw/zinc/01/80/14/185018014.db2.gz	ZPSUTQKXFKEJEO-UHFFFAOYSA-N	0	3	278.695	3.499	50	5		CGBAHN
Cc1cccnc1CN[C@H](C)CCc1ccccc1[N+](=O)[O-]	ZINC000154665310	371866047	/nfs/dbraw/zinc/86/60/47/371866047.db2.gz	QSDHKKGDBDCQSV-CQSZACIVSA-N	0	3	299.374	3.409	50	5		CGBAHN
C[C@H]1CCCN(C/C=C/c2ccccc2[N+](=O)[O-])C1	ZINC000004988356	170049630	/nfs/dbraw/zinc/04/96/30/170049630.db2.gz	JEORQQLXFZZLLJ-LJLILKBBSA-N	0	3	260.337	3.340	50	5		CGBAHN
Cc1ccc([N+](=O)[O-])c(OCCN2CCC(C)CC2)c1	ZINC000004841864	170028455	/nfs/dbraw/zinc/02/84/55/170028455.db2.gz	GRFBGFKZTIJNMI-UHFFFAOYSA-N	0	3	278.352	3.014	50	5		CGBAHN
O=[N+]([O-])c1ccc(N[C@H]2CCN3CCCC[C@@H]23)c(Cl)c1	ZINC000195529117	376110155	/nfs/dbraw/zinc/11/01/55/376110155.db2.gz	QZEQERWRTZTGNG-KBPBESRZSA-N	0	3	295.770	3.287	50	5		CGBAHN
CC[C@H]1CCCN(Cn2ncc3cc([N+](=O)[O-])ccc32)C1	ZINC000042095254	369199774	/nfs/dbraw/zinc/19/97/74/369199774.db2.gz	SXYURFQIZDXDHN-LBPRGKRZSA-N	0	3	288.351	3.024	50	5		CGBAHN
Cc1cc2cc3ccc(N(C)C)cc3nc2cc1N	ZINC000004366415	391920625	/nfs/dbraw/zinc/92/06/25/391920625.db2.gz	NQRLWRODNCDUHY-UHFFFAOYSA-N	0	3	251.333	3.345	50	5		CGBAHN
COc1ccc([C@@H]2Oc3ccccc3CC2[N+](=O)[O-])cc1	ZINC000252618426	393124774	/nfs/dbraw/zinc/12/47/74/393124774.db2.gz	LGGXIMSJUQRDQF-HOCLYGCPSA-N	0	3	285.299	3.017	50	5		CGBAHN
Cc1nc(CCN[C@H](C)c2ccc([N+](=O)[O-])cc2)cs1	ZINC000096476423	230379738	/nfs/dbraw/zinc/37/97/38/230379738.db2.gz	NMEAJDNBIUVLOR-SNVBAGLBSA-N	0	3	291.376	3.253	50	5		CGBAHN
Cc1cc(OCCN2CCC(C)CC2)ccc1[N+](=O)[O-]	ZINC000004845236	170029475	/nfs/dbraw/zinc/02/94/75/170029475.db2.gz	SGBPXTUKQRBJRD-UHFFFAOYSA-N	0	3	278.352	3.014	50	5		CGBAHN
C[C@@H](NCc1cc(Cl)ccc1[N+](=O)[O-])C1CC1	ZINC000084439770	370013133	/nfs/dbraw/zinc/01/31/33/370013133.db2.gz	LTFPNPNORKKXMR-MRVPVSSYSA-N	0	3	254.717	3.136	50	5		CGBAHN
CN(CCc1ccccc1)Cc1ccccc1[N+](=O)[O-]	ZINC000019632823	368758011	/nfs/dbraw/zinc/75/80/11/368758011.db2.gz	HAGQRWCVAFWKIM-UHFFFAOYSA-N	0	3	270.332	3.269	50	5		CGBAHN
O=[N+]([O-])c1cc(F)ccc1CNC1CCCCC1	ZINC000083391738	178397518	/nfs/dbraw/zinc/39/75/18/178397518.db2.gz	LLWAMQJKEQXRQH-UHFFFAOYSA-N	0	3	252.289	3.156	50	5		CGBAHN
Cc1cccnc1CN[C@@H](C)CCc1ccccc1[N+](=O)[O-]	ZINC000154665230	371866430	/nfs/dbraw/zinc/86/64/30/371866430.db2.gz	QSDHKKGDBDCQSV-AWEZNQCLSA-N	0	3	299.374	3.409	50	5		CGBAHN
Cc1ccc(CNCc2cccc([N+](=O)[O-])c2)cc1	ZINC000007538104	170290022	/nfs/dbraw/zinc/29/00/22/170290022.db2.gz	TZWYIAHTROSWJT-UHFFFAOYSA-N	0	3	256.305	3.193	50	5		CGBAHN
C[C@@H]1CCCCN1C/C=C/c1ccccc1[N+](=O)[O-]	ZINC000004989156	170050146	/nfs/dbraw/zinc/05/01/46/170050146.db2.gz	WDUFHALGCCZXFY-YSKGHYERSA-N	0	3	260.337	3.482	50	5		CGBAHN
O=[N+]([O-])C1C[C@@H]1c1ccc(OCc2ccccc2)cc1	ZINC000095836973	345900738	/nfs/dbraw/zinc/90/07/38/345900738.db2.gz	YFNSKRWAVGCAHS-CVEARBPZSA-N	0	3	269.300	3.398	50	5		CGBAHN
C[C@H](NCc1ccc([N+](=O)[O-])cc1)c1ccccc1	ZINC000020035366	368794597	/nfs/dbraw/zinc/79/45/97/368794597.db2.gz	FCBCKDRJNBHFGB-LBPRGKRZSA-N	0	3	256.305	3.446	50	5		CGBAHN
Cc1c([C@H](C)NCCc2ccccn2)cccc1[N+](=O)[O-]	ZINC000095419145	370186752	/nfs/dbraw/zinc/18/67/52/370186752.db2.gz	TYZDEHPHJVHFFK-ZDUSSCGKSA-N	0	3	285.347	3.192	50	5		CGBAHN
COC[C@@H](NCc1ccc([N+](=O)[O-])c(Cl)c1)C(C)C	ZINC000095940913	185036388	/nfs/dbraw/zinc/03/63/88/185036388.db2.gz	OZLIRNDSMFSLBV-GFCCVEGCSA-N	0	3	286.759	3.009	50	5		CGBAHN
O=[N+]([O-])c1cccc(CNCCc2cccc(F)c2)c1	ZINC000019720704	368761628	/nfs/dbraw/zinc/76/16/28/368761628.db2.gz	QEKXIGHAQOGNNF-UHFFFAOYSA-N	0	3	274.295	3.066	50	5		CGBAHN
O=[N+]([O-])c1ccc(N[C@@H]2CCN3CCCC[C@H]23)c(Cl)c1	ZINC000047272565	369311538	/nfs/dbraw/zinc/31/15/38/369311538.db2.gz	QZEQERWRTZTGNG-ZIAGYGMSSA-N	0	3	295.770	3.287	50	5		CGBAHN
COc1ccc([N+](=O)[O-])cc1CN[C@@H]1CCCC[C@H]1C	ZINC000004856345	170031172	/nfs/dbraw/zinc/03/11/72/170031172.db2.gz	AZGRRMFLIVWBTP-BXUZGUMPSA-N	0	3	278.352	3.272	50	5		CGBAHN
CN1CCC(Nc2ccc(C(F)F)cc2[N+](=O)[O-])CC1	ZINC000383504699	379873015	/nfs/dbraw/zinc/87/30/15/379873015.db2.gz	BZUUFFKZTPHQJL-UHFFFAOYSA-N	0	3	285.294	3.039	50	5		CGBAHN
CN(CCc1ccccc1)Cc1ccc([N+](=O)[O-])cc1	ZINC000016663024	368720225	/nfs/dbraw/zinc/72/02/25/368720225.db2.gz	GDHUXFNPJGKJSB-UHFFFAOYSA-N	0	3	270.332	3.269	50	5		CGBAHN
COc1ccc([N+](=O)[O-])cc1CN[C@H]1CCCC[C@@H]1C	ZINC000004856342	170031224	/nfs/dbraw/zinc/03/12/24/170031224.db2.gz	AZGRRMFLIVWBTP-FZMZJTMJSA-N	0	3	278.352	3.272	50	5		CGBAHN
Cc1ccc([N+](=O)[O-])c(OCCN2CCCCCC2)c1	ZINC000004985783	170049036	/nfs/dbraw/zinc/04/90/36/170049036.db2.gz	BUTMLLMFIQVESW-UHFFFAOYSA-N	0	3	278.352	3.158	50	5		CGBAHN
CN1CC=C(CCNc2ccc([N+](=O)[O-])cc2Cl)CC1	ZINC000095446200	370195037	/nfs/dbraw/zinc/19/50/37/370195037.db2.gz	GRPBLGBXZARIKF-UHFFFAOYSA-N	0	3	295.770	3.312	50	5		CGBAHN
Cc1noc(C)c1[C@@H](C)CNCc1cccc([N+](=O)[O-])c1	ZINC000095434247	370192242	/nfs/dbraw/zinc/19/22/42/370192242.db2.gz	SAKFOHQOERFJRA-JTQLQIEISA-N	0	3	289.335	3.093	50	5		CGBAHN