smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H](NCc1ccnc(OC2CCCCC2)c1)c1ccc([N+](=O)[O-])cc1	ZINC000482131104	568269906	/nfs/dbraw/zinc/26/99/06/568269906.db2.gz	WGAHYFQNZOSLTE-OAHLLOKOSA-N	0	1	355.438	4.552	20	5		FJBDMN
COC[C@H](N[C@H]1CCCc2ccc([N+](=O)[O-])cc21)c1cccc(Cl)c1	ZINC000569848228	568428849	/nfs/dbraw/zinc/42/88/49/568428849.db2.gz	PODNVIFMFBKKFN-OALUTQOASA-N	0	1	360.841	4.603	20	5		FJBDMN
Cc1c([C@@H](C)NCc2ccnc(OC3CCCCC3)c2)cccc1[N+](=O)[O-]	ZINC000482120008	568280527	/nfs/dbraw/zinc/28/05/27/568280527.db2.gz	IHBVZPNRQVOQDT-MRXNPFEDSA-N	0	1	369.465	4.861	20	5		FJBDMN
O=[N+]([O-])c1cccc(CN(Cc2ccccc2C(F)(F)F)C2CC2)c1	ZINC000108085602	206028228	/nfs/dbraw/zinc/02/82/28/206028228.db2.gz	ZIOGRXVCHJYNIW-UHFFFAOYSA-N	0	1	350.340	4.778	20	5		FJBDMN
C[C@@H](N[C@H](C)c1cccc([N+](=O)[O-])c1)c1ccc(Br)s1	ZINC000038003434	211342867	/nfs/dbraw/zinc/34/28/67/211342867.db2.gz	RQBXWYPOYCGJPW-NXEZZACHSA-N	0	1	355.257	4.831	20	5		FJBDMN
Cc1ccc([C@@H](C)NCc2ccnc(OC3CCCCC3)c2)cc1[N+](=O)[O-]	ZINC000482123632	568273047	/nfs/dbraw/zinc/27/30/47/568273047.db2.gz	PRPUUOPLJBSCJL-MRXNPFEDSA-N	0	1	369.465	4.861	20	5		FJBDMN
Cc1ccc([C@@H](C)NCc2ccc(Br)s2)cc1[N+](=O)[O-]	ZINC000038018474	211354329	/nfs/dbraw/zinc/35/43/29/211354329.db2.gz	UVJTWXVLMPJHOH-SNVBAGLBSA-N	0	1	355.257	4.578	20	5		FJBDMN
O=[N+]([O-])c1ccc2c(c1)[C@H](N[C@H]1CCCOc3cc(F)ccc31)CCC2	ZINC000568471543	568041616	/nfs/dbraw/zinc/04/16/16/568041616.db2.gz	DGQCRCZODNSVAD-RBUKOAKNSA-N	0	1	356.397	4.615	20	5		FJBDMN
COc1ccc(CN[C@@H](C)c2cccc([N+](=O)[O-])c2C)c(C(F)(F)F)c1	ZINC000482108427	568275427	/nfs/dbraw/zinc/27/54/27/568275427.db2.gz	ZJOHPWPWPSOTJP-LBPRGKRZSA-N	0	1	368.355	4.781	20	5		FJBDMN
O=[N+]([O-])c1ccc2c(c1)[C@@H](N[C@@H]1CCCOc3cc(F)ccc31)CCC2	ZINC000568471541	568041588	/nfs/dbraw/zinc/04/15/88/568041588.db2.gz	DGQCRCZODNSVAD-MOPGFXCFSA-N	0	1	356.397	4.615	20	5		FJBDMN
CCN(Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)[C@@H](C)c1cccnc1	ZINC000569392372	568400268	/nfs/dbraw/zinc/40/02/68/568400268.db2.gz	HNJZJXFYBLYLDH-HNNXBMFYSA-N	0	1	351.406	4.833	20	5		FJBDMN
CCN(Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)[C@H](C)c1cccnc1	ZINC000569392373	568400291	/nfs/dbraw/zinc/40/02/91/568400291.db2.gz	HNJZJXFYBLYLDH-OAHLLOKOSA-N	0	1	351.406	4.833	20	5		FJBDMN
O=[N+]([O-])c1cc(CN2CCCCC[C@H]2c2ccccc2)c2c(c1)COCO2	ZINC000521425875	568004402	/nfs/dbraw/zinc/00/44/02/568004402.db2.gz	PMIHXIHGXWNDJV-FQEVSTJZSA-N	0	1	368.433	4.579	20	5		FJBDMN
O=[N+]([O-])c1ccc2oc(CN3CCC[C@@H](c4ccc(F)cc4)CC3)nc2c1	ZINC000481520295	568005515	/nfs/dbraw/zinc/00/55/15/568005515.db2.gz	VMWQTKDGKSUQFO-CQSZACIVSA-N	0	1	369.396	4.645	20	5		FJBDMN
COc1ccc(CN[C@H](C)c2ccc(C)c([N+](=O)[O-])c2)c(C(F)(F)F)c1	ZINC000482106525	568275205	/nfs/dbraw/zinc/27/52/05/568275205.db2.gz	UJLXYSCRGDGSBK-GFCCVEGCSA-N	0	1	368.355	4.781	20	5		FJBDMN
CC[C@H](NCc1ccc(OC)cc1C(F)(F)F)c1cccc([N+](=O)[O-])c1	ZINC000482107733	568275381	/nfs/dbraw/zinc/27/53/81/568275381.db2.gz	XORWELWPLAWCDA-KRWDZBQOSA-N	0	1	368.355	4.863	20	5		FJBDMN
Cc1ccc([C@H](C)NCc2ccc(Br)s2)cc1[N+](=O)[O-]	ZINC000038018475	211354064	/nfs/dbraw/zinc/35/40/64/211354064.db2.gz	UVJTWXVLMPJHOH-JTQLQIEISA-N	0	1	355.257	4.578	20	5		FJBDMN
C[C@H](N[C@@H](C)c1cccc([N+](=O)[O-])c1)c1ccc(Br)s1	ZINC000038003431	211342439	/nfs/dbraw/zinc/34/24/39/211342439.db2.gz	RQBXWYPOYCGJPW-UWVGGRQHSA-N	0	1	355.257	4.831	20	5		FJBDMN
COC[C@@H](N[C@@H]1CCCc2ccc([N+](=O)[O-])cc21)c1cccc(Cl)c1	ZINC000569848230	568428857	/nfs/dbraw/zinc/42/88/57/568428857.db2.gz	PODNVIFMFBKKFN-RTBURBONSA-N	0	1	360.841	4.603	20	5		FJBDMN
CC(C)[C@@H](NCc1nc2cc([N+](=O)[O-])ccc2[nH]1)c1ccc(Cl)cc1	ZINC000568308544	568018780	/nfs/dbraw/zinc/01/87/80/568018780.db2.gz	HBVPTSLFNJKGTL-GOSISDBHSA-N	0	1	358.829	4.611	20	5		FJBDMN
O=[N+]([O-])c1ccc2c(c1)[C@@H](N[C@H]1CCCOc3cc(F)ccc31)CCC2	ZINC000568471542	568041626	/nfs/dbraw/zinc/04/16/26/568041626.db2.gz	DGQCRCZODNSVAD-OALUTQOASA-N	0	1	356.397	4.615	20	5		FJBDMN
O=[N+]([O-])c1cc(CN[C@@H](c2cccnc2)C2CCC2)cc(C(F)(F)F)c1	ZINC000482000127	568220141	/nfs/dbraw/zinc/22/01/41/568220141.db2.gz	RHIRRMVNOSEHAL-QGZVFWFLSA-N	0	1	365.355	4.640	20	5		FJBDMN
C[C@H](NCc1ccnc(OC2CCCCC2)c1)c1ccc([N+](=O)[O-])cc1	ZINC000482131101	568269942	/nfs/dbraw/zinc/26/99/42/568269942.db2.gz	WGAHYFQNZOSLTE-HNNXBMFYSA-N	0	1	355.438	4.552	20	5		FJBDMN
O=[N+]([O-])c1cc(CN[C@H](c2cccnc2)C2CCC2)cc(C(F)(F)F)c1	ZINC000482000126	568220143	/nfs/dbraw/zinc/22/01/43/568220143.db2.gz	RHIRRMVNOSEHAL-KRWDZBQOSA-N	0	1	365.355	4.640	20	5		FJBDMN
Cc1ccc([C@H](C)NCc2ccnc(OC3CCCCC3)c2)cc1[N+](=O)[O-]	ZINC000482123630	568273080	/nfs/dbraw/zinc/27/30/80/568273080.db2.gz	PRPUUOPLJBSCJL-INIZCTEOSA-N	0	1	369.465	4.861	20	5		FJBDMN
CC[C@@H](NCc1ccc(OC)cc1C(F)(F)F)c1cccc([N+](=O)[O-])c1	ZINC000482107734	568275377	/nfs/dbraw/zinc/27/53/77/568275377.db2.gz	XORWELWPLAWCDA-QGZVFWFLSA-N	0	1	368.355	4.863	20	5		FJBDMN
COC[C@H](N[C@@H]1CCCc2ccc([N+](=O)[O-])cc21)c1cccc(Cl)c1	ZINC000569848227	568428882	/nfs/dbraw/zinc/42/88/82/568428882.db2.gz	PODNVIFMFBKKFN-MOPGFXCFSA-N	0	1	360.841	4.603	20	5		FJBDMN
CC[C@@H](NCc1cc([N+](=O)[O-])ccc1C(F)(F)F)c1ccc(OC)cc1	ZINC000568140016	567932167	/nfs/dbraw/zinc/93/21/67/567932167.db2.gz	GUTDXSLCUKTJKT-QGZVFWFLSA-N	0	1	368.355	4.863	20	5		FJBDMN
COc1ccc(CN[C@H](C)c2cccc([N+](=O)[O-])c2C)c(C(F)(F)F)c1	ZINC000482108426	568275445	/nfs/dbraw/zinc/27/54/45/568275445.db2.gz	ZJOHPWPWPSOTJP-GFCCVEGCSA-N	0	1	368.355	4.781	20	5		FJBDMN
Cc1c([C@H](C)NCc2ccnc(OC3CCCCC3)c2)cccc1[N+](=O)[O-]	ZINC000482120007	568280545	/nfs/dbraw/zinc/28/05/45/568280545.db2.gz	IHBVZPNRQVOQDT-INIZCTEOSA-N	0	1	369.465	4.861	20	5		FJBDMN
O=[N+]([O-])c1ccc(NC[C@@H](c2cccs2)N2CCCC2)c(Cl)c1	ZINC000068836721	221319321	/nfs/dbraw/zinc/31/93/21/221319321.db2.gz	UZAUYHZQVHLQRE-HNNXBMFYSA-N	0	1	351.859	4.559	20	5		FJBDMN
CC[C@H](NCc1cc([N+](=O)[O-])ccc1C(F)(F)F)c1ccc(OC)cc1	ZINC000568140015	567932234	/nfs/dbraw/zinc/93/22/34/567932234.db2.gz	GUTDXSLCUKTJKT-KRWDZBQOSA-N	0	1	368.355	4.863	20	5		FJBDMN
CC(C)[C@H](NCc1nc2cc([N+](=O)[O-])ccc2[nH]1)c1ccc(Cl)cc1	ZINC000568308545	568018810	/nfs/dbraw/zinc/01/88/10/568018810.db2.gz	HBVPTSLFNJKGTL-SFHVURJKSA-N	0	1	358.829	4.611	20	5		FJBDMN
O=[N+]([O-])c1ccc(CNC2CC(F)(c3cccc(Cl)c3)C2)c(F)c1	ZINC000481812486	568132278	/nfs/dbraw/zinc/13/22/78/568132278.db2.gz	MXLZDZROGDTFJP-UHFFFAOYSA-N	0	1	352.768	4.504	20	5		FJBDMN
COC[C@@H](N[C@H]1CCCc2ccc([N+](=O)[O-])cc21)c1cccc(Cl)c1	ZINC000569848229	568428889	/nfs/dbraw/zinc/42/88/89/568428889.db2.gz	PODNVIFMFBKKFN-RBUKOAKNSA-N	0	1	360.841	4.603	20	5		FJBDMN
Cc1ccc(C=Cc2n[nH]c(S[C@H](C)c3ccccc3[N+](=O)[O-])n2)o1	ZINC000463256994	568656212	/nfs/dbraw/zinc/65/62/12/568656212.db2.gz	HLKLUSYDKQJHOR-ZWLSGLHFSA-N	0	1	356.407	4.638	20	5		FJBDMN
O=[N+]([O-])c1ccc2oc(CN3CCC[C@H](c4ccc(F)cc4)CC3)nc2c1	ZINC000481520293	568004209	/nfs/dbraw/zinc/00/42/09/568004209.db2.gz	VMWQTKDGKSUQFO-AWEZNQCLSA-N	0	1	369.396	4.645	20	5		FJBDMN
CC(C)N(Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)Cc1cccnc1	ZINC000568933056	568253567	/nfs/dbraw/zinc/25/35/67/568253567.db2.gz	CPAHNWAERAITMI-UHFFFAOYSA-N	0	1	351.406	4.660	20	5		FJBDMN
COc1ccc(CN[C@@H](C)c2ccc(C)c([N+](=O)[O-])c2)c(C(F)(F)F)c1	ZINC000482106529	568275115	/nfs/dbraw/zinc/27/51/15/568275115.db2.gz	UJLXYSCRGDGSBK-LBPRGKRZSA-N	0	1	368.355	4.781	20	5		FJBDMN
O=[N+]([O-])c1ccc2c(c1)[C@H](N[C@@H]1CCCOc3cc(F)ccc31)CCC2	ZINC000568471544	568041619	/nfs/dbraw/zinc/04/16/19/568041619.db2.gz	DGQCRCZODNSVAD-RTBURBONSA-N	0	1	356.397	4.615	20	5		FJBDMN
O=[N+]([O-])c1cc(CSc2nc3ccc(C(F)(F)F)cc3[nH]2)cs1	ZINC000603938301	568184487	/nfs/dbraw/zinc/18/44/87/568184487.db2.gz	VANHIEWRLLSXEH-UHFFFAOYSA-N	0	1	359.354	4.844	20	5		FJBDMN
CN(CCc1ccc(Cl)cc1)Cc1coc(-c2ccc([N+](=O)[O-])cc2)n1	ZINC000541844567	567965382	/nfs/dbraw/zinc/96/53/82/567965382.db2.gz	PRLSGQAZJJEMAT-UHFFFAOYSA-N	0	1	371.824	4.578	20	5		FJBDMN
CCC[C@]1(C)CCCN([C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C1	ZINC000072896197	568015215	/nfs/dbraw/zinc/01/52/15/568015215.db2.gz	XMSXMGAKPLTOSD-IFXJQAMLSA-N	0	1	358.442	4.608	20	5		FJBDMN
CC(C)([NH2+]Cc1cc([O-])ccc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1	ZINC000568300971	568030991	/nfs/dbraw/zinc/03/09/91/568030991.db2.gz	UZKYCEWVIJYCSJ-UHFFFAOYSA-N	0	1	355.221	4.632	20	5		FJBDMN
O=[N+]([O-])c1ccc2oc(CN3CCC(c4ccc(Cl)cc4)CC3)nc2c1	ZINC000481833726	568147508	/nfs/dbraw/zinc/14/75/08/568147508.db2.gz	FYKYFPHSLYAQRU-UHFFFAOYSA-N	0	1	371.824	4.769	20	5		FJBDMN
c1ccc(-c2n[nH]c(SCc3nc4ccccc4c4ccccc34)n2)nc1	ZINC000604932755	568395150	/nfs/dbraw/zinc/39/51/50/568395150.db2.gz	JSEXLCYLVWELAM-UHFFFAOYSA-N	0	1	369.453	4.860	20	5		FJBDMN
CCC[C@@]1(C)CCCN([C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C1	ZINC000072896198	568015247	/nfs/dbraw/zinc/01/52/47/568015247.db2.gz	XMSXMGAKPLTOSD-LIRRHRJNSA-N	0	1	358.442	4.608	20	5		FJBDMN