smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([N-]c1cc(Cl)cc([N+](=O)[O-])c1[O-])c1c(F)cncc1F	ZINC001637276015	1100768974	/nfs/dbraw/zinc/76/89/74/1100768974.db2.gz	ZEISICZVRSUFJP-UHFFFAOYSA-N	-2	3	329.646	2.879	10	5		EFBEHL
Cc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)[N-]c1cc([O-])cc(F)c1	ZINC000131427248	293196455	/nfs/dbraw/zinc/19/64/55/293196455.db2.gz	UBUDIMLCSNJSBD-UHFFFAOYSA-N	-2	3	340.332	2.857	10	5		EFBEHL
Cc1nc(C=Cc2csc([N+](=O)[O-])c2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000347391004	311739104	/nfs/dbraw/zinc/73/91/04/311739104.db2.gz	NCPFYASYSWMLAL-RQOWECAXSA-N	-2	3	335.341	2.648	10	5		EFBEHL
Cc1ccc(-c2cc(C(=O)Nc3ccc([O-])c([N+](=O)[O-])c3)n[n-]2)o1	ZINC000183909564	474445689	/nfs/dbraw/zinc/44/56/89/474445689.db2.gz	WLPJPACNSNLHGF-UHFFFAOYSA-N	-2	3	328.284	2.844	10	5		EFBEHL
Cc1ccc(-c2cc(C(=O)Nc3ccc([O-])c([N+](=O)[O-])c3)[n-]n2)o1	ZINC000183909564	474445695	/nfs/dbraw/zinc/44/56/95/474445695.db2.gz	WLPJPACNSNLHGF-UHFFFAOYSA-N	-2	3	328.284	2.844	10	5		EFBEHL
O=C([N-]c1n[n-]c(-c2ccco2)n1)c1cc(F)c([N+](=O)[O-])cc1F	ZINC001462925559	1396462327	/nfs/dbraw/zinc/46/23/27/1396462327.db2.gz	QZAUGBSQZNJSGD-UHFFFAOYSA-N	-2	3	335.226	2.503	10	5		EFBEHL
Cc1cc(C)c(S(=O)(=O)[N-]c2cc([O-])cc(F)c2)cc1[N+](=O)[O-]	ZINC000191798411	265276940	/nfs/dbraw/zinc/27/69/40/265276940.db2.gz	NXODNLAVLKQVAO-UHFFFAOYSA-N	-2	3	340.332	2.857	10	5		EFBEHL
Cc1ccc(C=Cc2nc(C)c(CCC(=O)[O-])c(=O)[n-]2)cc1[N+](=O)[O-]	ZINC000347390908	311739247	/nfs/dbraw/zinc/73/92/47/311739247.db2.gz	MOOHIOHGOJSHDE-ALCCZGGFSA-N	-2	3	343.339	2.895	10	5		EFBEHL
CC(C)(O)CCc1c([O-])cc(O)c2c(=O)c3cccc([O-])c3oc12	ZINC000014819737	471879422	/nfs/dbraw/zinc/87/94/22/471879422.db2.gz	BVFVSOVOONXBEC-UHFFFAOYSA-N	-2	3	330.336	2.767	10	5	biogenic,in-vitro	EFBEHL
Cc1c(C(C)C)[n-][nH]c1=NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1[O-]	ZINC000592949166	479106350	/nfs/dbraw/zinc/10/63/50/479106350.db2.gz	HJXIXWQXGDSZGH-UHFFFAOYSA-N	-2	3	338.751	2.783	10	5		EFBEHL
O=C([N-]c1nnc(-c2ccco2)s1)c1cc([O-])ccc1[N+](=O)[O-]	ZINC000346258011	142177614	/nfs/dbraw/zinc/17/76/14/142177614.db2.gz	UPZPSWVDQWTFTO-UHFFFAOYSA-N	-2	3	332.297	2.664	10	5		EFBEHL
O=C([N-]c1ncn(C2CCCCC2)n1)c1cc([O-])ccc1[N+](=O)[O-]	ZINC000355918746	147098330	/nfs/dbraw/zinc/09/83/30/147098330.db2.gz	CAXPRPGYEVUCLT-UHFFFAOYSA-N	-2	3	331.332	2.649	10	5		EFBEHL
O=C([O-])c1c([N-]S(=O)(=O)CC2CCCCC2)cccc1[N+](=O)[O-]	ZINC000548553549	318119119	/nfs/dbraw/zinc/11/91/19/318119119.db2.gz	BYTKVTOFUNPWMD-UHFFFAOYSA-N	-2	3	342.373	2.615	10	5		EFBEHL
CCc1ccc([N-]S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)cc1F	ZINC000151463606	473460826	/nfs/dbraw/zinc/46/08/26/473460826.db2.gz	PTSCFJCUXYNUOU-UHFFFAOYSA-N	-2	3	340.332	2.803	10	5		EFBEHL
Cc1cc(S(=O)(=O)[N-]c2cc([O-])cc(F)c2)ccc1[N+](=O)[O-]	ZINC000179329968	473674629	/nfs/dbraw/zinc/67/46/29/473674629.db2.gz	IZMBSUGFGDIVID-UHFFFAOYSA-N	-2	3	326.305	2.549	10	5		EFBEHL
CC(C)CCc1nnc([N-]C(=O)c2cccc([O-])c2[N+](=O)[O-])s1	ZINC000597872215	478555131	/nfs/dbraw/zinc/55/51/31/478555131.db2.gz	MYHNQBUCOAAKBG-UHFFFAOYSA-N	-2	3	336.373	2.993	10	5		EFBEHL
Cc1c(F)ccc([N+](=O)[O-])c1C(=O)[N-]c1n[n-]c(-c2ccco2)n1	ZINC001584910769	1092323790	/nfs/dbraw/zinc/32/37/90/1092323790.db2.gz	HPPKZSXDHBWPPM-UHFFFAOYSA-N	-2	3	331.263	2.673	10	5		EFBEHL
Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]c1cc([O-])cc(F)c1	ZINC000161305203	239066934	/nfs/dbraw/zinc/06/69/34/239066934.db2.gz	NQRRUMVKWLDQTL-UHFFFAOYSA-N	-2	3	326.305	2.549	10	5		EFBEHL
O=c1nc(C=Cc2cc(Cl)c([O-])cc2Cl)c([N+](=O)[O-])c([O-])[n-]1	ZINC000352028724	146269699	/nfs/dbraw/zinc/26/96/99/146269699.db2.gz	VHGDCFWDQMRIKB-UPHRSURJSA-N	-3	3	344.110	2.979	10	5		EFBEHL
Cc1cc([N+](=O)[O-])c(S(=O)(=O)[N-]c2cc([O-])cc(F)c2)cc1C	ZINC000131425686	293196527	/nfs/dbraw/zinc/19/65/27/293196527.db2.gz	FIUYWVGGKWGWGY-UHFFFAOYSA-N	-2	3	340.332	2.857	10	5		EFBEHL
Cc1ccc(S(=O)(=O)[N-]c2cc([O-])cc(F)c2)cc1[N+](=O)[O-]	ZINC000089652168	472479583	/nfs/dbraw/zinc/47/95/83/472479583.db2.gz	WKSSHMYGVOXGNT-UHFFFAOYSA-N	-2	3	326.305	2.549	10	5		EFBEHL
Cc1ccc(-c2nc([N-]C(=O)c3cc([N+](=O)[O-])c(C)s3)n[n-]2)o1	ZINC000089656120	472480083	/nfs/dbraw/zinc/48/00/83/472480083.db2.gz	KZEJDMKPFPFANE-UHFFFAOYSA-N	-2	3	333.329	2.904	10	5		EFBEHL
CCn1cc([N+](=O)[O-])c(C(=O)[N-]c2cc(Cl)c([O-])cc2F)n1	ZINC000436774154	477586482	/nfs/dbraw/zinc/58/64/82/477586482.db2.gz	RVCCZLFPWSFBQD-UHFFFAOYSA-N	-2	3	328.687	2.562	10	5		EFBEHL
COc1cccc([O-])c1C(=O)Nc1cc(Cl)cc([N+](=O)[O-])c1[O-]	ZINC001295615077	1322735184	/nfs/dbraw/zinc/73/51/84/1322735184.db2.gz	UBPKAEUFBHHKBG-UHFFFAOYSA-N	-2	3	338.703	2.920	10	5		EFBEHL
Cc1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2cc([O-])cc(F)c2)c1C	ZINC000161283379	239067756	/nfs/dbraw/zinc/06/77/56/239067756.db2.gz	GRQUYMNWXLGKGA-UHFFFAOYSA-N	-2	3	340.332	2.857	10	5		EFBEHL
O=C(Nc1ccc(OC(F)(F)F)cc1[O-])c1ccc([N+](=O)[O-])[n-]1	ZINC000442926778	250141191	/nfs/dbraw/zinc/14/11/91/250141191.db2.gz	XGBMCTAIWBINKN-UHFFFAOYSA-N	-2	3	331.206	2.779	10	5		EFBEHL
O=C([N-]c1nnc(-c2ccco2)s1)c1cccc([O-])c1[N+](=O)[O-]	ZINC000343129517	141941531	/nfs/dbraw/zinc/94/15/31/141941531.db2.gz	FMBXOXQWRWOHLH-UHFFFAOYSA-N	-2	3	332.297	2.664	10	5		EFBEHL
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cc(F)cc(F)c2F)ccc1[O-]	ZINC000320257143	474908921	/nfs/dbraw/zinc/90/89/21/474908921.db2.gz	JDAOHXUACUOSIS-UHFFFAOYSA-N	-2	3	348.258	2.519	10	5		EFBEHL
O=C(N=c1cc(-c2ccccc2F)o[n-]1)c1cccc([N+](=O)[O-])c1[O-]	ZINC000448491466	477179675	/nfs/dbraw/zinc/17/96/75/477179675.db2.gz	HLHPJRYODODJPW-UHFFFAOYSA-N	-2	3	343.270	2.769	10	5		EFBEHL
CCOc1cccc([N+](=O)[O-])c1C(=O)[N-]c1n[n-]c(-c2ccco2)n1	ZINC001617149434	1099216427	/nfs/dbraw/zinc/21/64/27/1099216427.db2.gz	WECXAZCUBUZUJQ-UHFFFAOYSA-N	-2	3	343.299	2.624	10	5		EFBEHL
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc([O-])c2)c1	ZINC000007718862	210837372	/nfs/dbraw/zinc/83/73/72/210837372.db2.gz	JPMJPUXYELVCTL-UHFFFAOYSA-N	-2	3	328.733	2.755	10	5		EFBEHL
Cc1nc(C=Cc2ccc([N+](=O)[O-])cc2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000347391119	475291561	/nfs/dbraw/zinc/29/15/61/475291561.db2.gz	NRKRMNCMSKFWLU-YWEYNIOJSA-N	-2	3	329.312	2.586	10	5		EFBEHL
O=C([O-])c1c([N-]S(=O)(=O)CCC2CCCC2)cccc1[N+](=O)[O-]	ZINC000562643636	478296242	/nfs/dbraw/zinc/29/62/42/478296242.db2.gz	NRQVRRJRKPISFZ-UHFFFAOYSA-N	-2	3	342.373	2.615	10	5		EFBEHL
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]c1cc([O-])cc(F)c1	ZINC000348909792	146023137	/nfs/dbraw/zinc/02/31/37/146023137.db2.gz	SRXNIJBGIZSEHD-UHFFFAOYSA-N	-2	3	346.723	2.894	10	5		EFBEHL
O=C(N=c1cc(-c2ccccc2F)o[n-]1)c1ccc([N+](=O)[O-])cc1[O-]	ZINC000448491478	477179893	/nfs/dbraw/zinc/17/98/93/477179893.db2.gz	VDVQXXFYFCDAKQ-UHFFFAOYSA-N	-2	3	343.270	2.769	10	5		EFBEHL
CC(C)CCc1nnc([N-]C(=O)c2cc([O-])ccc2[N+](=O)[O-])s1	ZINC000597871695	478553689	/nfs/dbraw/zinc/55/36/89/478553689.db2.gz	JDNZNNAIZOWNHN-UHFFFAOYSA-N	-2	3	336.373	2.993	10	5		EFBEHL
Cc1nc(C=Cc2cc([N+](=O)[O-])ccc2Cl)[n-]c(=O)c1CC(=O)[O-]	ZINC000791434646	1109693165	/nfs/dbraw/zinc/69/31/65/1109693165.db2.gz	YQLMAMDOHPBWGR-DJWKRKHSSA-N	-2	3	349.730	2.850	10	5		EFBEHL
O=C([N-]c1ccc([O-])c([N+](=O)[O-])c1)c1cc(-c2ccccn2)no1	ZINC000361652664	475633211	/nfs/dbraw/zinc/63/32/11/475633211.db2.gz	GOJVSDFBMOMZIL-UHFFFAOYSA-N	-2	3	326.268	2.603	10	5		EFBEHL
O=C([N-]c1n[n-]c(-c2ccco2)n1)c1c(Cl)cccc1[N+](=O)[O-]	ZINC001134128743	1286355676	/nfs/dbraw/zinc/35/56/76/1286355676.db2.gz	VZWMGTHKIDLQRK-UHFFFAOYSA-N	-2	3	333.691	2.879	10	5		EFBEHL
Cc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)[N-]c2cc([O-])cc(F)c2)c1	ZINC000350742731	146086673	/nfs/dbraw/zinc/08/66/73/146086673.db2.gz	ZIYULYZFQKVTCY-UHFFFAOYSA-N	-2	3	340.332	2.857	10	5		EFBEHL
Cc1cc([N+](=O)[O-])ccc1C=Cc1nc(C)c(CCC(=O)[O-])c(=O)[n-]1	ZINC000443442932	250196471	/nfs/dbraw/zinc/19/64/71/250196471.db2.gz	MFIZTNJTCQCUBT-DAXSKMNVSA-N	-2	3	343.339	2.895	10	5		EFBEHL
O=c1nc(C=Cc2cc(Cl)c([O-])cc2Cl)c([N+](=O)[O-])c([O-])[n-]1	ZINC000352028723	146270216	/nfs/dbraw/zinc/27/02/16/146270216.db2.gz	VHGDCFWDQMRIKB-OWOJBTEDSA-N	-3	3	344.110	2.979	10	5		EFBEHL
Cc1cccc(CN[C@@H](c2ccc([N+](=O)[O-])cc2)P(=O)([O-])[O-])c1	ZINC000012997510	471811646	/nfs/dbraw/zinc/81/16/46/471811646.db2.gz	FCQCHGQXZOCVFX-OAHLLOKOSA-N	-2	3	336.284	2.869	10	5		EFBEHL
COc1cccc(C(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2[O-])c1[O-]	ZINC000436896802	477628968	/nfs/dbraw/zinc/62/89/68/477628968.db2.gz	NXIIAHAQTACZLG-UHFFFAOYSA-N	-2	3	338.703	2.920	10	5		EFBEHL
O=C(NCc1ccc([O-])c(F)c1)c1cc(Cl)cc([N+](=O)[O-])c1[O-]	ZINC001595590278	1094478262	/nfs/dbraw/zinc/47/82/62/1094478262.db2.gz	PMZIEEMHADANCH-UHFFFAOYSA-N	-2	3	340.694	2.729	10	5		EFBEHL
Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]c1cc([O-])cc(F)c1	ZINC000161293027	239068161	/nfs/dbraw/zinc/06/81/61/239068161.db2.gz	IOFQNRDVQLRMGN-UHFFFAOYSA-N	-2	3	326.305	2.549	10	5		EFBEHL
COc1ccc([O-])cc1C(=O)Nc1cc(Cl)cc([N+](=O)[O-])c1[O-]	ZINC000444289067	250283095	/nfs/dbraw/zinc/28/30/95/250283095.db2.gz	MRXJPZVIDDDIKH-UHFFFAOYSA-N	-2	3	338.703	2.920	10	5		EFBEHL
COC(=O)c1coc(C(=O)[N-]c2cc(Cl)cc([N+](=O)[O-])c2[O-])c1	ZINC000353943960	146594482	/nfs/dbraw/zinc/59/44/82/146594482.db2.gz	YFBLYKFFUQFBNW-UHFFFAOYSA-N	-2	3	340.675	2.586	10	5		EFBEHL
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cc([O-])cc(F)c2)c(Cl)c1	ZINC000131413200	293195902	/nfs/dbraw/zinc/19/59/02/293195902.db2.gz	JRAHVNKAEXWZDH-UHFFFAOYSA-N	-2	3	346.723	2.894	10	5		EFBEHL
O=C([N-]c1ncn(C2CCCCC2)n1)c1cccc([O-])c1[N+](=O)[O-]	ZINC000298604077	311007406	/nfs/dbraw/zinc/00/74/06/311007406.db2.gz	NORPFBFQLHKSBI-UHFFFAOYSA-N	-2	3	331.332	2.649	10	5		EFBEHL
CCc1cc([N-]S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)ccc1C	ZINC000323873701	311240834	/nfs/dbraw/zinc/24/08/34/311240834.db2.gz	FBXQXBISCSLONI-UHFFFAOYSA-N	-2	3	336.369	2.972	10	5		EFBEHL
COc1ccc([O-])c(C(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2[O-])c1	ZINC000542748572	317824528	/nfs/dbraw/zinc/82/45/28/317824528.db2.gz	NDAPFOYUEBCXEY-UHFFFAOYSA-N	-2	3	338.703	2.920	10	5		EFBEHL
Cc1cccc(CN[C@H](c2ccc([N+](=O)[O-])cc2)P(=O)([O-])[O-])c1	ZINC000012997512	471811201	/nfs/dbraw/zinc/81/12/01/471811201.db2.gz	FCQCHGQXZOCVFX-HNNXBMFYSA-N	-2	3	336.284	2.869	10	5		EFBEHL
Cc1ccc(C)c(S(=O)(=O)[N-]c2cc([O-])cc(F)c2)c1[N+](=O)[O-]	ZINC000189315667	474358230	/nfs/dbraw/zinc/35/82/30/474358230.db2.gz	LFRDIBDCACAALL-UHFFFAOYSA-N	-2	3	340.332	2.857	10	5		EFBEHL
Cc1ccccc1-c1cc(=NC(=O)c2cc([O-])ccc2[N+](=O)[O-])[nH][n-]1	ZINC000354532396	476714985	/nfs/dbraw/zinc/71/49/85/476714985.db2.gz	ZYRWTKUWOYESKX-UHFFFAOYSA-N	-2	3	338.323	2.673	10	5		EFBEHL
O=C(Nc1cccc([O-])c1Br)c1ccc([N+](=O)[O-])[n-]1	ZINC001298220438	1323460615	/nfs/dbraw/zinc/46/06/15/1323460615.db2.gz	YWBMRRDVGWFQIM-UHFFFAOYSA-N	-2	3	326.106	2.643	10	5		EFBEHL
O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)[N-]c1cc([O-])cc(F)c1	ZINC000131423037	293196856	/nfs/dbraw/zinc/19/68/56/293196856.db2.gz	VSBXIJKONDRTLD-UHFFFAOYSA-N	-2	3	346.723	2.894	10	5		EFBEHL
Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc2cc[nH]c2c1	ZINC000193471575	240109355	/nfs/dbraw/zinc/10/93/55/240109355.db2.gz	QTBOZHNGMNHGAP-UHFFFAOYSA-N	-2	3	347.352	2.891	10	5		EFBEHL
Cc1ccc([N+](=O)[O-])c(S(=O)(=O)[N-]c2cc([O-])cc(F)c2)c1C	ZINC000131402387	293195450	/nfs/dbraw/zinc/19/54/50/293195450.db2.gz	FAHBKCQZWCMQGZ-UHFFFAOYSA-N	-2	3	340.332	2.857	10	5		EFBEHL
O=C([N-]c1nnc(CC(F)(F)F)s1)c1cc([O-])ccc1[N+](=O)[O-]	ZINC000354128572	476446994	/nfs/dbraw/zinc/44/69/94/476446994.db2.gz	VDUNFYCMTOXFKG-UHFFFAOYSA-N	-2	3	348.262	2.509	10	5		EFBEHL
Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]c1cc([O-])cc(F)c1	ZINC000131395610	293195581	/nfs/dbraw/zinc/19/55/81/293195581.db2.gz	KAZWJDIZUNQWAP-UHFFFAOYSA-N	-2	3	326.305	2.549	10	5		EFBEHL
Cc1nc(C=Cc2cccc([N+](=O)[O-])c2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000347390598	475289026	/nfs/dbraw/zinc/28/90/26/475289026.db2.gz	KPGHDAXJDGLPBO-ALCCZGGFSA-N	-2	3	329.312	2.586	10	5		EFBEHL
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cc([O-])cc(F)c1	ZINC000161284780	534346951	/nfs/dbraw/zinc/34/69/51/534346951.db2.gz	OKIWPYPJVHIECY-UHFFFAOYSA-N	-2	3	326.305	2.549	10	5		EFBEHL