smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)c1n[nH]c(-c2ccc([O-])c([N+](=O)[O-])c2)n1	ZINC000085385984	179047005	/nfs/dbraw/zinc/04/70/05/179047005.db2.gz	BYNXIVUPNSSFQQ-UHFFFAOYSA-N	-1	1	278.224	1.262	40	5		CDBBMM
O=c1ccnc(Sc2ccc([N+](=O)[O-])cn2)[n-]1	ZINC000408603370	359987663	/nfs/dbraw/zinc/98/76/63/359987663.db2.gz	GEDMVKWUTXDRAH-UHFFFAOYSA-N	-1	1	250.239	1.637	40	5		CDBBMM
Cc1cccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)n1	ZINC000035352330	348738937	/nfs/dbraw/zinc/73/89/37/348738937.db2.gz	PCCMZMIXYHXVEN-WAYWQWQTSA-N	-1	1	274.236	1.258	40	5		CDBBMM
Cc1c([N+](=O)[O-])cccc1-n1[nH]c(C(=O)[O-])cc1=O	ZINC000217702825	375712048	/nfs/dbraw/zinc/71/20/48/375712048.db2.gz	YUJXMCXTIFLFJU-UHFFFAOYSA-N	-1	1	263.209	1.493	40	5		CDBBMM
O=c1[nH]c(C=Cc2cccs2)nc([O-])c1[N+](=O)[O-]	ZINC000009234990	170367866	/nfs/dbraw/zinc/36/78/66/170367866.db2.gz	MUHSXQZNUWGLEJ-ONEGZZNKSA-N	-1	1	265.250	1.616	40	5		CDBBMM
CN(CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1Cl	ZINC000225441995	392969364	/nfs/dbraw/zinc/96/93/64/392969364.db2.gz	ZJDNEONJRLYRMQ-UHFFFAOYSA-N	-1	1	258.661	1.765	40	5		CDBBMM
CCn1c2ccccc2n2c1nn1c3nnc([S-])n3nc12	ZINC000226849640	288691946	/nfs/dbraw/zinc/69/19/46/288691946.db2.gz	MHAJNYXKDOMCHM-UHFFFAOYSA-N	-1	1	298.335	1.288	40	5		CDBBMM
O=c1[n-]c(-c2ccc([N+](=O)[O-])cc2)nc2nccnc12	ZINC000071255926	176095540	/nfs/dbraw/zinc/09/55/40/176095540.db2.gz	NUPZFMRBADUCGB-UHFFFAOYSA-N	-1	1	269.220	1.701	40	5		CDBBMM
O=C1[N-]C(=O)C(=CNc2cccc([N+](=O)[O-])c2)S1	ZINC000036636138	829984151	/nfs/dbraw/zinc/98/41/51/829984151.db2.gz	UDAXDLQBKUQIFK-YVMONPNESA-N	-1	1	265.250	1.831	40	5		CDBBMM
Cc1ccccc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[nH]1	ZINC000009234996	170368075	/nfs/dbraw/zinc/36/80/75/170368075.db2.gz	KGAHESWSRBIQTO-VOTSOKGWSA-N	-1	1	273.248	1.863	40	5		CDBBMM
Cc1[n-]c(=O)c([N+](=O)[O-])c(C)c1I	ZINC000217590324	375680111	/nfs/dbraw/zinc/68/01/11/375680111.db2.gz	VBWQMVODFHKMDI-UHFFFAOYSA-N	-1	1	294.048	1.505	40	5		CDBBMM
O=[N+]([O-])c1n[n-]c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21	ZINC000097965981	285190094	/nfs/dbraw/zinc/19/00/94/285190094.db2.gz	KAFWZMLMUCOBRD-UHFFFAOYSA-N	-1	1	253.130	1.288	40	5		CDBBMM
CCn1c2ccccc2n2c3nnc([S-])n3nc12	ZINC000033373516	390915958	/nfs/dbraw/zinc/91/59/58/390915958.db2.gz	GNLKDANOKCYXCO-UHFFFAOYSA-N	-1	1	258.310	1.640	40	5		CDBBMM
COc1cccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)c1	ZINC000033247352	357801465	/nfs/dbraw/zinc/80/14/65/357801465.db2.gz	SMEBOTMJUPTQAR-WAYWQWQTSA-N	-1	1	289.247	1.563	40	5		CDBBMM
O=[N+]([O-])c1cc(F)c2c(c1)S(=O)(=O)N=C(Cl)[N-]2	ZINC000095097085	285094556	/nfs/dbraw/zinc/09/45/56/285094556.db2.gz	MGGBMEKFBGWXEH-UHFFFAOYSA-N	-1	1	279.636	1.443	40	5		CDBBMM
Cc1cc([N+](=O)[O-])c(Cl)cc1[N-]S(C)(=O)=O	ZINC000006922034	170255545	/nfs/dbraw/zinc/25/55/45/170255545.db2.gz	MMAGJMUDTKJFIR-UHFFFAOYSA-N	-1	1	264.690	1.928	40	5		CDBBMM
CCOC(=O)C(=C(C)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000002041993	169771249	/nfs/dbraw/zinc/77/12/49/169771249.db2.gz	KUXDAXQUXQMFED-NSHDSACASA-N	-1	1	296.235	1.739	40	5		CDBBMM
CCOC(=O)c1nc(COc2ccccc2[N+](=O)[O-])n[n-]1	ZINC000085385929	179046340	/nfs/dbraw/zinc/04/63/40/179046340.db2.gz	UGBVIBXTTCFHEY-UHFFFAOYSA-N	-1	1	292.251	1.469	40	5		CDBBMM
CCOC(=O)c1n[n-]c(COc2ccccc2[N+](=O)[O-])n1	ZINC000085385929	179046343	/nfs/dbraw/zinc/04/63/43/179046343.db2.gz	UGBVIBXTTCFHEY-UHFFFAOYSA-N	-1	1	292.251	1.469	40	5		CDBBMM
O=c1[nH]c(C=Cc2ccccc2)nc([O-])c1[N+](=O)[O-]	ZINC000016450983	170698356	/nfs/dbraw/zinc/69/83/56/170698356.db2.gz	ZGXICWAPEILSTH-SREVYHEPSA-N	-1	1	259.221	1.554	40	5		CDBBMM
Cc1n[n-]c(=S)n1NCc1ccc([N+](=O)[O-])cc1	ZINC000007601154	170292382	/nfs/dbraw/zinc/29/23/82/170292382.db2.gz	JZGUQZSIYXLIHX-UHFFFAOYSA-N	-1	1	265.298	1.901	40	5		CDBBMM
Cc1ccc([N+](=O)[O-])cc1-n1[nH]c(C(=O)[O-])cc1=O	ZINC000217699940	377309698	/nfs/dbraw/zinc/30/96/98/377309698.db2.gz	BWIKOVUTQRYPHK-UHFFFAOYSA-N	-1	1	263.209	1.493	40	5		CDBBMM
Cc1nc(=NN)[n-]c(N(C)c2ccccc2)c1[N+](=O)[O-]	ZINC000004714173	170004094	/nfs/dbraw/zinc/00/40/94/170004094.db2.gz	ZYXHQLRYMNWLRH-UHFFFAOYSA-N	-1	1	274.284	1.747	40	5		CDBBMM
O=c1cc(O)c2ccc3ccc(S(=O)(=O)[O-])cc3c2[nH]1	ZINC000019117806	351291166	/nfs/dbraw/zinc/29/11/66/351291166.db2.gz	JIAKJXAXELPCND-UHFFFAOYSA-N	-1	1	291.284	1.634	40	5		CDBBMM
CCOC(=O)c1nnc(-c2cccc([N+](=O)[O-])c2)[n-]1	ZINC000085385645	179046150	/nfs/dbraw/zinc/04/61/50/179046150.db2.gz	FCGNKXHPXCVPQJ-UHFFFAOYSA-N	-1	1	262.225	1.557	40	5		CDBBMM
CCOC(=O)c1nc(-c2cccc([N+](=O)[O-])c2)n[n-]1	ZINC000085385645	179046151	/nfs/dbraw/zinc/04/61/51/179046151.db2.gz	FCGNKXHPXCVPQJ-UHFFFAOYSA-N	-1	1	262.225	1.557	40	5		CDBBMM
CCOC(=O)c1n[n-]c(-c2cccc([N+](=O)[O-])c2)n1	ZINC000085385645	179046154	/nfs/dbraw/zinc/04/61/54/179046154.db2.gz	FCGNKXHPXCVPQJ-UHFFFAOYSA-N	-1	1	262.225	1.557	40	5		CDBBMM
CCOC(=O)c1n[n-]c(-c2ccc(OC)c([N+](=O)[O-])c2)n1	ZINC000085385991	179047049	/nfs/dbraw/zinc/04/70/49/179047049.db2.gz	JTXLRUCMMMUGLS-UHFFFAOYSA-N	-1	1	292.251	1.565	40	5		CDBBMM
O=c1ccnc(Sc2ccc([N+](=O)[O-])c3nonc32)[n-]1	ZINC000408602334	359986219	/nfs/dbraw/zinc/98/62/19/359986219.db2.gz	BSBDTYAJBNLBJI-UHFFFAOYSA-N	-1	1	291.248	1.778	40	5		CDBBMM
Cc1cnc(Sc2ncccc2[N+](=O)[O-])[n-]c1=O	ZINC000016940888	366958462	/nfs/dbraw/zinc/95/84/62/366958462.db2.gz	DXZHWHRZUSCMCH-UHFFFAOYSA-N	-1	1	264.266	1.533	40	5		CDBBMM
CCOC(=O)C(=C(C)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000001628055	370116958	/nfs/dbraw/zinc/11/69/58/370116958.db2.gz	KUXDAXQUXQMFED-LLVKDONJSA-N	-1	1	296.235	1.739	40	5		CDBBMM
O=C(CSc1nccc(=O)[n-]1)c1cccc([N+](=O)[O-])c1	ZINC000016399774	534675772	/nfs/dbraw/zinc/67/57/72/534675772.db2.gz	SYYTZKJXYCTAFH-UHFFFAOYSA-N	-1	1	291.288	1.653	40	5		CDBBMM
O=c1[nH]c(C=Cc2cccc(O)c2)nc([O-])c1[N+](=O)[O-]	ZINC000015009265	366046818	/nfs/dbraw/zinc/04/68/18/366046818.db2.gz	KSRHMBTWFQIUCI-SNAWJCMRSA-N	-1	1	275.220	1.260	40	5		CDBBMM
O=[N+]([O-])c1cccc(CNn2cn[n-]c2=S)c1	ZINC000007601207	170292358	/nfs/dbraw/zinc/29/23/58/170292358.db2.gz	NSMREOBJVZPZSB-UHFFFAOYSA-N	-1	1	251.271	1.593	40	5		CDBBMM
O=c1cc(O)nc(SCc2cccc([N+](=O)[O-])c2)[n-]1	ZINC000016399886	373420103	/nfs/dbraw/zinc/42/01/03/373420103.db2.gz	YEVHUZOZNJBWTO-UHFFFAOYSA-N	-1	1	279.277	1.676	40	5		CDBBMM
CCOC(=O)c1cc2c([n-]1)c(O)ccc2[N+](=O)[O-]	ZINC000021982371	171344388	/nfs/dbraw/zinc/34/43/88/171344388.db2.gz	HXABICADGMAEEA-UHFFFAOYSA-N	-1	1	250.210	1.958	40	5		CDBBMM
CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)[O-])CC1	ZINC000019844589	290058127	/nfs/dbraw/zinc/05/81/27/290058127.db2.gz	IVCIVEKJLFSWOL-UHFFFAOYSA-N	-1	1	265.269	1.045	40	5		CDBBMM
O=[N+]([O-])c1ccc(CNn2cn[n-]c2=S)cc1	ZINC000007601148	170292537	/nfs/dbraw/zinc/29/25/37/170292537.db2.gz	NRVDNUIPHMJNNU-UHFFFAOYSA-N	-1	1	251.271	1.593	40	5		CDBBMM
CCOC(=O)c1nc(-c2ccccc2[N+](=O)[O-])n[n-]1	ZINC000085385661	179046664	/nfs/dbraw/zinc/04/66/64/179046664.db2.gz	ZULSJMVGWFZXRD-UHFFFAOYSA-N	-1	1	262.225	1.557	40	5		CDBBMM
CCOC(=O)c1n[n-]c(-c2ccccc2[N+](=O)[O-])n1	ZINC000085385661	179046665	/nfs/dbraw/zinc/04/66/65/179046665.db2.gz	ZULSJMVGWFZXRD-UHFFFAOYSA-N	-1	1	262.225	1.557	40	5		CDBBMM
O=c1c2c(O)cc([O-])cc2oc2c(O)ccc(O)c12	ZINC000006092269	280390837	/nfs/dbraw/zinc/39/08/37/280390837.db2.gz	MPXAWSABMVLIBU-UHFFFAOYSA-N	-1	1	260.201	1.769	40	5	biogenic,in-vitro	CDBBMM
CCOC(=O)c1nnc(-c2ccc([N+](=O)[O-])cc2)[n-]1	ZINC000085385678	179046329	/nfs/dbraw/zinc/04/63/29/179046329.db2.gz	KBWKBGADAMWELV-UHFFFAOYSA-N	-1	1	262.225	1.557	40	5		CDBBMM
CCOC(=O)c1nc(-c2ccc([N+](=O)[O-])cc2)n[n-]1	ZINC000085385678	179046331	/nfs/dbraw/zinc/04/63/31/179046331.db2.gz	KBWKBGADAMWELV-UHFFFAOYSA-N	-1	1	262.225	1.557	40	5		CDBBMM
CCOC(=O)c1n[n-]c(-c2ccc([N+](=O)[O-])cc2)n1	ZINC000085385678	179046332	/nfs/dbraw/zinc/04/63/32/179046332.db2.gz	KBWKBGADAMWELV-UHFFFAOYSA-N	-1	1	262.225	1.557	40	5		CDBBMM
NC(=O)c1ccc(Sc2nccc(=O)[n-]2)c([N+](=O)[O-])c1	ZINC000016384440	326849921	/nfs/dbraw/zinc/84/99/21/326849921.db2.gz	XSUDBOBWWJJZMA-UHFFFAOYSA-N	-1	1	292.276	1.341	40	5		CDBBMM
CCOC(=O)c1nc(COc2cccc([N+](=O)[O-])c2)n[n-]1	ZINC000085385879	179046646	/nfs/dbraw/zinc/04/66/46/179046646.db2.gz	KTUNSQBQTFPWEJ-UHFFFAOYSA-N	-1	1	292.251	1.469	40	5		CDBBMM
CCOC(=O)c1n[n-]c(COc2cccc([N+](=O)[O-])c2)n1	ZINC000085385879	179046648	/nfs/dbraw/zinc/04/66/48/179046648.db2.gz	KTUNSQBQTFPWEJ-UHFFFAOYSA-N	-1	1	292.251	1.469	40	5		CDBBMM
O=[N+]([O-])c1cc(F)cc2c1[N-]C(Cl)=NS2(=O)=O	ZINC000095096756	296501061	/nfs/dbraw/zinc/50/10/61/296501061.db2.gz	HTEUUORMBBCZND-UHFFFAOYSA-N	-1	1	279.636	1.443	40	5		CDBBMM
COc1c(C=C2SC(=O)[N-]C2=O)cccc1[N+](=O)[O-]	ZINC000214293260	349553160	/nfs/dbraw/zinc/55/31/60/349553160.db2.gz	SCNYNZSSHSWJEE-VMPITWQZSA-N	-1	1	280.261	1.927	40	5		CDBBMM
O=c1[nH]c(C=Cc2ccccc2O)nc([O-])c1[N+](=O)[O-]	ZINC000016448952	374265996	/nfs/dbraw/zinc/26/59/96/374265996.db2.gz	NDKNAWUDSBJNSB-AATRIKPKSA-N	-1	1	275.220	1.260	40	5		CDBBMM
CCOC(=O)c1nc(-c2cc([N+](=O)[O-])ccc2OC)n[n-]1	ZINC000085386004	179046991	/nfs/dbraw/zinc/04/69/91/179046991.db2.gz	WHGXFHLTPAWSMP-UHFFFAOYSA-N	-1	1	292.251	1.565	40	5		CDBBMM
CCOC(=O)c1n[n-]c(-c2cc([N+](=O)[O-])ccc2OC)n1	ZINC000085386004	179046996	/nfs/dbraw/zinc/04/69/96/179046996.db2.gz	WHGXFHLTPAWSMP-UHFFFAOYSA-N	-1	1	292.251	1.565	40	5		CDBBMM
Cc1n[nH]c(Sc2ccc(C(=O)[O-])cc2[N+](=O)[O-])n1	ZINC000014116052	358884767	/nfs/dbraw/zinc/88/47/67/358884767.db2.gz	KLGGHTLUCWNAMU-UHFFFAOYSA-N	-1	1	280.265	1.871	40	5		CDBBMM
Cc1nc(Sc2ccc(C(=O)[O-])cc2[N+](=O)[O-])n[nH]1	ZINC000014116052	358884771	/nfs/dbraw/zinc/88/47/71/358884771.db2.gz	KLGGHTLUCWNAMU-UHFFFAOYSA-N	-1	1	280.265	1.871	40	5		CDBBMM
Cc1nc(Sc2ccc([N+](=O)[O-])cc2C(=O)[O-])n[nH]1	ZINC000014115992	358884738	/nfs/dbraw/zinc/88/47/38/358884738.db2.gz	AMXKBSNDKCODLB-UHFFFAOYSA-N	-1	1	280.265	1.871	40	5		CDBBMM
Cc1n[nH]c(Sc2ccc([N+](=O)[O-])cc2C(=O)[O-])n1	ZINC000014115992	358884742	/nfs/dbraw/zinc/88/47/42/358884742.db2.gz	AMXKBSNDKCODLB-UHFFFAOYSA-N	-1	1	280.265	1.871	40	5		CDBBMM
Cc1n[n-]c(=S)n1NCc1cccc([N+](=O)[O-])c1	ZINC000007601233	170292324	/nfs/dbraw/zinc/29/23/24/170292324.db2.gz	AUBFDRCKDOMYFB-UHFFFAOYSA-N	-1	1	265.298	1.901	40	5		CDBBMM
CCOC(=O)c1nc(COc2ccc([N+](=O)[O-])cc2)n[n-]1	ZINC000085385804	179046360	/nfs/dbraw/zinc/04/63/60/179046360.db2.gz	HTDIZZIXDJBHKO-UHFFFAOYSA-N	-1	1	292.251	1.469	40	5		CDBBMM
CCOC(=O)c1n[n-]c(COc2ccc([N+](=O)[O-])cc2)n1	ZINC000085385804	179046363	/nfs/dbraw/zinc/04/63/63/179046363.db2.gz	HTDIZZIXDJBHKO-UHFFFAOYSA-N	-1	1	292.251	1.469	40	5		CDBBMM
CCOC(=O)c1nnc2ccc([N+](=O)[O-])cc2c1[O-]	ZINC000060131782	390219078	/nfs/dbraw/zinc/21/90/78/390219078.db2.gz	CQDHMEGGSXPPIN-UHFFFAOYSA-N	-1	1	263.209	1.420	40	5		CDBBMM
COc1cc([N+](=O)[O-])cc2c(=O)c(C(=O)O)c[n-]c12	ZINC000006024874	170169253	/nfs/dbraw/zinc/16/92/53/170169253.db2.gz	UTAHMBDEGBBTSA-UHFFFAOYSA-N	-1	1	264.193	1.143	40	5		CDBBMM
O=C1NC(=O)/C(=C\c2cc(Cl)cc([N+](=O)[O-])c2[O-])N1	ZINC000409048685	360150306	/nfs/dbraw/zinc/15/03/06/360150306.db2.gz	UNIYAPJOOFVFRY-QHHAFSJGSA-N	-1	1	283.627	1.134	40	5		CDBBMM
CCOC(=O)c1n[nH]c(-c2cc([N+](=O)[O-])ccc2[O-])n1	ZINC000085385996	390638926	/nfs/dbraw/zinc/63/89/26/390638926.db2.gz	DRYJCTMKMNFFNF-UHFFFAOYSA-N	-1	1	278.224	1.262	40	5		CDBBMM