smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1CNC(=C[N+](=O)[O-])c2ccccc21	ZINC000102986923	182763566	/nfs/dbraw/zinc/76/35/66/182763566.db2.gz	SCNJPAZUCVRFKQ-UHFFFAOYSA-N	0	0	204.185	0.949	1	5		BCBFRN
O=C1Cc2cc([N+](=O)[O-])ccc2S(=O)(=O)C1	ZINC000205436883	384158916	/nfs/dbraw/zinc/15/89/16/384158916.db2.gz	XTGLJCSGKHKEOK-UHFFFAOYSA-N	0	0	241.224	0.494	2	5		BCBFRN
C[C@@H]([C@H](O)c1cnc([N+](=O)[O-])n1C)[N+](=O)[O-]	ZINC000169324525	176011782	/nfs/dbraw/zinc/01/17/82/176011782.db2.gz	CRTLTVCCPVCIJI-NJGYIYPDSA-N	0	0	230.180	0.027	1	5		BCBFRN
CCCC(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000013437774	717107695	/nfs/dbraw/zinc/10/76/95/717107695.db2.gz	MDQFAQCGXKCBSD-VIFPVBQESA-O	0	0	231.316	0.452	1	5		BCBFRN
O=[N+]([O-])c1nccn1Cc1cn(CCF)nn1	ZINC000095576145	188320026	/nfs/dbraw/zinc/32/00/26/188320026.db2.gz	REDNYVMNIXZUDI-UHFFFAOYSA-N	0	0	240.198	0.401	1	5		BCBFRN
NC(=O)[C@@H](Cc1ccccc1)C[N+](=O)[O-]	ZINC000169321266	181264485	/nfs/dbraw/zinc/26/44/85/181264485.db2.gz	JJVMCABGSUOHSC-VIFPVBQESA-N	0	0	208.217	0.607	1	5		BCBFRN
O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1	ZINC000013813799	182946864	/nfs/dbraw/zinc/94/68/64/182946864.db2.gz	YNYVAXYTOIAEND-UHFFFAOYSA-N	0	0	218.190	0.262	1	5		BCBFRN
CO[C@H]1C[C@@](C)([N+](=O)[O-])[C@@H](O)[C@@H](C)O1	ZINC000014959112	174904556	/nfs/dbraw/zinc/90/45/56/174904556.db2.gz	IPERGVQHDOMEEJ-OOJXKGFFSA-N	0	0	205.210	0.164	1	5		BCBFRN
C[C@H]([C@@H](O)c1cnc([N+](=O)[O-])n1C)[N+](=O)[O-]	ZINC000169324524	177031184	/nfs/dbraw/zinc/03/11/84/177031184.db2.gz	CRTLTVCCPVCIJI-INEUFUBQSA-N	0	0	230.180	0.027	1	5		BCBFRN
O=c1[nH]c2cc3[nH]c(=O)c(=O)oc3cc2oc1=O	ZINC000026641858	188283003	/nfs/dbraw/zinc/28/30/03/188283003.db2.gz	SFARPBRQFSUFBA-UHFFFAOYSA-N	0	0	248.150	0.101	1	5		BCBFRN
Nc1cc(N)c2c(ccc3nc(N)[nH]c(=O)c32)c1	ZINC000013832421	181688168	/nfs/dbraw/zinc/68/81/68/181688168.db2.gz	NWHTXSNOSOFHQE-UHFFFAOYSA-N	0	0	241.254	0.823	1	5		BCBFRN
CCCC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000013437777	717107743	/nfs/dbraw/zinc/10/77/43/717107743.db2.gz	MDQFAQCGXKCBSD-SECBINFHSA-O	0	0	231.316	0.452	1	5		BCBFRN
C[C@H]([C@H](O)c1cnc([N+](=O)[O-])n1C)[N+](=O)[O-]	ZINC000169324527	177032136	/nfs/dbraw/zinc/03/21/36/177032136.db2.gz	CRTLTVCCPVCIJI-XINAWCOVSA-N	0	0	230.180	0.027	1	5		BCBFRN
C[C@H]1Cc2cc(S(=O)(=O)[O-])ccc2[N@@+]1(N)O	ZINC000306122715	177388825	/nfs/dbraw/zinc/38/88/25/177388825.db2.gz	YDWVIOLWJZAQSG-KGFZYKRKSA-N	0	0	244.272	0.557	2	5		BCBFRN
Cc1nc2ccc([N+](=O)[O-])cc2c(=O)n1C(N)=O	ZINC000049110825	180099215	/nfs/dbraw/zinc/09/92/15/180099215.db2.gz	SJEBLQKZLGMHSW-UHFFFAOYSA-N	0	0	248.198	0.540	1	5		BCBFRN
NC(=O)[C@H](Cc1ccccc1)C[N+](=O)[O-]	ZINC000058649722	181277433	/nfs/dbraw/zinc/27/74/33/181277433.db2.gz	JJVMCABGSUOHSC-SECBINFHSA-N	0	0	208.217	0.607	1	5	in-vitro	BCBFRN
NC(=O)c1nc(=O)c2cc3ccccc3[nH]c-2n1	ZINC000026579859	181312980	/nfs/dbraw/zinc/31/29/80/181312980.db2.gz	USVBXPLCMAROQB-UHFFFAOYSA-N	0	0	240.222	0.983	1	5		BCBFRN
O=[N+]([O-])c1cccc(N2CCNC([O-])=[NH+]2)c1	ZINC000013759045	132322226	/nfs/dbraw/zinc/32/22/26/132322226.db2.gz	FYBOWMYYBNAGMU-UHFFFAOYSA-N	0	0	222.204	0.629	1	5		BCBFRN
Cc1cccc2nc(C(N)=O)c([N+](=O)[O-])n21	ZINC000103201558	179229268	/nfs/dbraw/zinc/22/92/68/179229268.db2.gz	HDDUXQRDGMFWRJ-UHFFFAOYSA-N	0	0	220.188	0.650	1	5		BCBFRN
CN1CNS(=O)(=O)c2cc([N+](=O)[O-])ccc21	ZINC000028656215	132334378	/nfs/dbraw/zinc/33/43/78/132334378.db2.gz	KXSDYOQJHJXWHO-UHFFFAOYSA-N	0	0	243.244	0.280	1	5		BCBFRN
COc1nc(C=O)c([N+](=O)[O-])c(N(C)C)n1	ZINC000027855915	175392072	/nfs/dbraw/zinc/39/20/72/175392072.db2.gz	KTCSGGLYONRKMY-UHFFFAOYSA-N	0	0	226.192	0.272	1	5		BCBFRN
C/C=C/C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000059659244	571770824	/nfs/dbraw/zinc/77/08/24/571770824.db2.gz	HQDBMDGXEZLSNK-CYNONHLPSA-O	0	0	230.284	0.655	1	5	endogenous,in-man	BCBFRN
NC1=C[C@H]2C=c3cc([N+](=O)[O-])ccc3=C2C=C1	ZINC000306121079	181338369	/nfs/dbraw/zinc/33/83/69/181338369.db2.gz	BNFDUOAGPIZISS-MRVPVSSYSA-N	0	0	226.235	0.568	2	5		BCBFRN
C=CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000034595211	571752041	/nfs/dbraw/zinc/75/20/41/571752041.db2.gz	YUCNWOKTRWJLGY-QMMMGPOBSA-O	0	0	216.257	0.265	1	5	endogenous,in-man	BCBFRN
CC[N+](C)(CC)C[C@@H](O)CCC(=O)[O-]	ZINC000084385737	717135804	/nfs/dbraw/zinc/13/58/04/717135804.db2.gz	KDMIKVKFDGAPNT-VIFPVBQESA-O	0	0	204.290	0.699	1	5		BCBFRN
Cc1cc2[nH]c(=O)c(=O)[nH]c2c([N+](=O)[O-])c1	ZINC000013761191	178270388	/nfs/dbraw/zinc/27/03/88/178270388.db2.gz	ZRPDPKYZSUQWJP-UHFFFAOYSA-N	0	0	221.172	0.433	1	5		BCBFRN
NC(=O)c1cc(N2CC2)ccc1[N+](=O)[O-]	ZINC000026983449	181290008	/nfs/dbraw/zinc/29/00/08/181290008.db2.gz	MQDHAZGQZWYFBP-UHFFFAOYSA-N	0	0	207.189	0.514	1	5		BCBFRN
CC[N+](CC)(CC)C[C@@H](O)CC(=O)[O-]	ZINC000084385962	717136032	/nfs/dbraw/zinc/13/60/32/717136032.db2.gz	GJFCXKXSMQLCRN-VIFPVBQESA-O	0	0	204.290	0.699	1	5		BCBFRN
C=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000034595210	717124710	/nfs/dbraw/zinc/12/47/10/717124710.db2.gz	YUCNWOKTRWJLGY-MRVPVSSYSA-O	0	0	216.257	0.265	1	5	in-vitro	BCBFRN
Cc1ncc([N+](=O)[O-])n1CCOCC[N+](=O)[O-]	ZINC000045495298	180175833	/nfs/dbraw/zinc/17/58/33/180175833.db2.gz	HUAXJPSLEBHVBD-UHFFFAOYSA-N	0	0	244.207	0.393	1	5		BCBFRN
O=c1[nH]c2cc3oc(=O)c(=O)[nH]c3cc2oc1=O	ZINC000026637621	187764090	/nfs/dbraw/zinc/76/40/90/187764090.db2.gz	XRTPPTMTCJFTHP-UHFFFAOYSA-N	0	0	248.150	0.101	1	5		BCBFRN
NC(=O)c1cc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000013745429	181292234	/nfs/dbraw/zinc/29/22/34/181292234.db2.gz	GXCFKFANOICKQU-UHFFFAOYSA-N	0	0	233.183	0.535	1	5		BCBFRN
NC1=C[C@@H]2C=c3cc([N+](=O)[O-])ccc3=C2C=C1	ZINC000306121080	181338466	/nfs/dbraw/zinc/33/84/66/181338466.db2.gz	BNFDUOAGPIZISS-QMMMGPOBSA-N	0	0	226.235	0.568	2	5		BCBFRN
O=[N+]([O-])On1cnc2cc([N+](=O)[O-])ccc21	ZINC000086864011	385055439	/nfs/dbraw/zinc/05/54/39/385055439.db2.gz	CECKGWHPNCIBKF-UHFFFAOYSA-N	0	0	224.132	0.565	2	5		BCBFRN
CNC(=O)OCc1cnc([N+](=O)[O-])n1C	ZINC000013215972	173293286	/nfs/dbraw/zinc/29/32/86/173293286.db2.gz	XRSCTFILGIZFCW-UHFFFAOYSA-N	0	0	214.181	0.184	1	5		BCBFRN
C[C@@H]([C@@H](O)c1cnc([N+](=O)[O-])n1C)[N+](=O)[O-]	ZINC000169324522	176012003	/nfs/dbraw/zinc/01/20/03/176012003.db2.gz	CRTLTVCCPVCIJI-UJURSFKZSA-N	0	0	230.180	0.027	1	5		BCBFRN
CC[N+](C)(CC)C[C@H](O)CCC(=O)[O-]	ZINC000084385736	717135929	/nfs/dbraw/zinc/13/59/29/717135929.db2.gz	KDMIKVKFDGAPNT-SECBINFHSA-O	0	0	204.290	0.699	1	5		BCBFRN
C[N+]1(C)CCO[C@@]([O-])(C(F)(F)F)C1	ZINC000013605065	717108572	/nfs/dbraw/zinc/10/85/72/717108572.db2.gz	QOMMDBZPNCRWQI-ZCFIWIBFSA-N	0	0	200.180	0.344	1	5		BCBFRN
NC(=O)c1cc([N+](=O)[O-])cc2c1OCC2	ZINC000169348778	181292328	/nfs/dbraw/zinc/29/23/28/181292328.db2.gz	GAMSIIYRKBPBNJ-UHFFFAOYSA-N	0	0	208.173	0.629	1	5		BCBFRN
C[C@@H]1Cc2cc(S(=O)(=O)[O-])ccc2[N@+]1(N)O	ZINC000306122716	176450682	/nfs/dbraw/zinc/45/06/82/176450682.db2.gz	YDWVIOLWJZAQSG-KSBSHMNSSA-N	0	0	244.272	0.557	2	5		BCBFRN
CC(=O)NCOC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000029340105	188110477	/nfs/dbraw/zinc/11/04/77/188110477.db2.gz	WXTVBPILUTXPEE-UHFFFAOYSA-N	0	0	238.199	0.845	1	5		BCBFRN
CC(=O)Cn1c(C)nc([N+](=O)[O-])c1[N+](=O)[O-]	ZINC000040829354	188118550	/nfs/dbraw/zinc/11/85/50/188118550.db2.gz	HWTYMMVQHXOBIY-UHFFFAOYSA-N	0	0	228.164	0.597	1	5		BCBFRN
CC[N+](CC)(CC)C[C@H](O)CC(=O)[O-]	ZINC000084385959	717135826	/nfs/dbraw/zinc/13/58/26/717135826.db2.gz	GJFCXKXSMQLCRN-SECBINFHSA-O	0	0	204.290	0.699	1	5		BCBFRN
CC(C)([C@H](O)Cn1ccnc1[N+](=O)[O-])N1CC1	ZINC000027181316	188109731	/nfs/dbraw/zinc/10/97/31/188109731.db2.gz	AVMORFZLEXYPHX-MRVPVSSYSA-N	0	0	240.263	0.246	1	5		BCBFRN
C[C@H]1Cc2cc(S(=O)(=O)[O-])ccc2[N@+]1(N)O	ZINC000306122717	177388792	/nfs/dbraw/zinc/38/87/92/177388792.db2.gz	YDWVIOLWJZAQSG-UPONEAKYSA-N	0	0	244.272	0.557	2	5		BCBFRN
C[C@@H]1Cc2cc(S(=O)(=O)[O-])ccc2[N@@+]1(N)O	ZINC000306122714	717181811	/nfs/dbraw/zinc/18/18/11/717181811.db2.gz	YDWVIOLWJZAQSG-KBUNVGBDSA-N	0	0	244.272	0.557	2	5		BCBFRN
CCOC(=O)/C=C/c1cnc([N+](=O)[O-])n1C	ZINC000169324502	170183099	/nfs/dbraw/zinc/18/30/99/170183099.db2.gz	GAYIHFGURSNEHK-SNAWJCMRSA-N	0	0	225.204	0.905	1	5		BCBFRN
CCOC(=O)Nc1cc(N)c([N+](=O)[O-])c(N)n1	ZINC000027190982	170243969	/nfs/dbraw/zinc/24/39/69/170243969.db2.gz	JMWNRIFKOSQRBL-UHFFFAOYSA-N	0	0	241.207	0.723	1	5		BCBFRN
COCCNC(=O)/C=C/c1ccc([N+](=O)[O-])o1	ZINC000066251570	174319563	/nfs/dbraw/zinc/31/95/63/174319563.db2.gz	BVHWKMQSJIEBEF-DUXPYHPUSA-N	0	0	240.215	0.964	1	5		BCBFRN
CO[C@@H]1C[C@@](C)([N+](=O)[O-])[C@@H](O)[C@@H](C)O1	ZINC000014959108	174775571	/nfs/dbraw/zinc/77/55/71/174775571.db2.gz	IPERGVQHDOMEEJ-VGRMVHKJSA-N	0	0	205.210	0.164	1	5		BCBFRN
O=c1[nH]c2cc([N+](=O)[O-])ccc2n2cnnc12	ZINC000000007118	182940918	/nfs/dbraw/zinc/94/09/18/182940918.db2.gz	FVFLTKFYZGANTI-UHFFFAOYSA-N	0	0	231.171	0.891	1	5		BCBFRN