smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)c1ccc(C(=O)OC)c([N-]C(=O)c2ccc([N+](=O)[O-])o2)c1	ZINC000002742938	462600486	/nfs/dbraw/zinc/60/04/86/462600486.db2.gz	KUBSOOMZGHURCV-UHFFFAOYSA-N	-1	1	348.267	2.013	50	5		EEBAMM
Cc1ccc(C(=O)[O-])cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000000180268	462545039	/nfs/dbraw/zinc/54/50/39/462545039.db2.gz	MMPWHQCZSMCNOT-UHFFFAOYSA-N	-1	1	336.325	2.402	50	5		EEBAMM
O=C([O-])/C=C/c1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1	ZINC000000243985	206208805	/nfs/dbraw/zinc/20/88/05/206208805.db2.gz	WSLSBRUFDZPPHF-RUDMXATFSA-N	-1	1	348.336	2.493	50	5		EEBAMM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OC(C)C	ZINC000009010314	462797773	/nfs/dbraw/zinc/79/77/73/462797773.db2.gz	FQGLFVPSSDJGME-FNORWQNLSA-N	-1	1	347.327	2.350	50	5		EEBAMM
CC(=O)Nc1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000003876741	201581448	/nfs/dbraw/zinc/58/14/48/201581448.db2.gz	FJBXHRHYSUMPBX-UHFFFAOYSA-N	-1	1	335.341	2.354	50	5		EEBAMM
O=C([O-])c1sccc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000003881295	206475986	/nfs/dbraw/zinc/47/59/86/206475986.db2.gz	CITCNTPVKZFUAJ-UHFFFAOYSA-N	-1	1	328.327	2.155	50	5	in-vivo	EEBAMM
O=C1C[C@@H]([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccsc21	ZINC000001386543	462580553	/nfs/dbraw/zinc/58/05/53/462580553.db2.gz	ULRXYRMMOAEAHL-SECBINFHSA-N	-1	1	338.366	2.262	50	5		EEBAMM
CCC(=O)N(CCC[N-]C(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1	ZINC000004724463	210260199	/nfs/dbraw/zinc/26/01/99/210260199.db2.gz	HLAKDZGVAJZLSW-UHFFFAOYSA-N	-1	1	347.293	2.406	50	5		EEBAMM
COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1OC	ZINC000002813034	462604588	/nfs/dbraw/zinc/60/45/88/462604588.db2.gz	WZMVJAPUMLXOKT-UHFFFAOYSA-N	-1	1	338.341	2.413	50	5		EEBAMM
CCOc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)c(OCC)c1	ZINC000013482093	462894765	/nfs/dbraw/zinc/89/47/65/462894765.db2.gz	MALWWWHYBQEKFD-VURMDHGXSA-N	-1	1	347.327	2.352	50	5		EEBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccccc2[C@@H](O)C[N+](=O)[O-])cc1	ZINC000000174252	292185215	/nfs/dbraw/zinc/18/52/15/292185215.db2.gz	HPFCFCOLWSBUBE-HNNXBMFYSA-N	-1	1	336.369	2.106	50	5		EEBAMM
CCc1c(C)nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[n-]c1=O	ZINC000015321310	462948361	/nfs/dbraw/zinc/94/83/61/462948361.db2.gz	OIZIYAZPRKVWIL-UHFFFAOYSA-N	-1	1	348.384	2.280	50	5		EEBAMM
NNc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1[N+](=O)[O-]	ZINC000005533800	462662032	/nfs/dbraw/zinc/66/20/32/462662032.db2.gz	CNUMAQGFTDMGDW-UHFFFAOYSA-N	-1	1	342.764	2.335	50	5		EEBAMM
Cc1c(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)c2ccccc2n1C	ZINC000009010331	211031412	/nfs/dbraw/zinc/03/14/12/211031412.db2.gz	CHXODWIFQLSKTA-BQYQJAHWSA-N	-1	1	326.312	2.354	50	5		EEBAMM
Cc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[n-]c(=O)c1C	ZINC000014947942	462934887	/nfs/dbraw/zinc/93/48/87/462934887.db2.gz	CGYVDJOFAZUVFX-UHFFFAOYSA-N	-1	1	334.357	2.026	50	5		EEBAMM
Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Nc2cccc([O-])c2)c1[N+](=O)[O-]	ZINC000100989392	463376187	/nfs/dbraw/zinc/37/61/87/463376187.db2.gz	WECXZTJZTKRMFL-UHFFFAOYSA-N	-1	1	335.232	2.443	50	5		EEBAMM
O=c1[nH]c(C=Cc2c[nH]nc2-c2cccs2)nc([O-])c1[N+](=O)[O-]	ZINC000009059513	201767005	/nfs/dbraw/zinc/76/70/05/201767005.db2.gz	BDHZMMXAIBJBPD-ONEGZZNKSA-N	-1	1	331.313	2.006	50	5		EEBAMM
COc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2)cc1OC	ZINC000003907364	210091539	/nfs/dbraw/zinc/09/15/39/210091539.db2.gz	RFBVBYTWOUNEEI-UHFFFAOYSA-N	-1	1	338.341	2.413	50	5		EEBAMM
CCCOc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1OC	ZINC000009234888	211057057	/nfs/dbraw/zinc/05/70/57/211057057.db2.gz	YXXGZPKHNBTHCV-FNORWQNLSA-N	-1	1	347.327	2.352	50	5		EEBAMM
CCOC(=O)[C@H]1CCCN(Cc2cc(OC)c([O-])c([N+](=O)[O-])c2)C1	ZINC000005326319	462656113	/nfs/dbraw/zinc/65/61/13/462656113.db2.gz	AZOOUCHJTXIGDU-LBPRGKRZSA-N	-1	1	338.360	2.084	50	5		EEBAMM
Cc1cc(C)c(NC(=O)CSc2nc(C)cc(=O)[n-]2)c([N+](=O)[O-])c1	ZINC000016393494	462976429	/nfs/dbraw/zinc/97/64/29/462976429.db2.gz	MHYMBEJTDJRNFW-UHFFFAOYSA-N	-1	1	348.384	2.334	50	5		EEBAMM
O=C(Cc1sc(N2CCCC2)nc1[O-])Nc1cccc([N+](=O)[O-])c1	ZINC000022195161	212281414	/nfs/dbraw/zinc/28/14/14/212281414.db2.gz	XEVNLLPFQGINEX-GFCCVEGCSA-N	-1	1	348.384	2.017	50	5		EEBAMM
Cc1cc(=O)[n-]c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)n1	ZINC000004922815	210324028	/nfs/dbraw/zinc/32/40/28/210324028.db2.gz	BQWHEQWBSCOWOD-UHFFFAOYSA-N	-1	1	334.357	2.026	50	5		EEBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccccc2[C@H](O)C[N+](=O)[O-])cc1	ZINC000000174249	292185367	/nfs/dbraw/zinc/18/53/67/292185367.db2.gz	HPFCFCOLWSBUBE-OAHLLOKOSA-N	-1	1	336.369	2.106	50	5		EEBAMM
Cc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1C(N)=O	ZINC000004742774	210266387	/nfs/dbraw/zinc/26/63/87/210266387.db2.gz	UBJPBVGRDMVJPN-UHFFFAOYSA-N	-1	1	349.368	2.111	50	5		EEBAMM
O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1	ZINC000003407894	210029327	/nfs/dbraw/zinc/02/93/27/210029327.db2.gz	SYDVETJZQUJLHA-UHFFFAOYSA-N	-1	1	336.325	2.167	50	5		EEBAMM
NNc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-]	ZINC000003885825	210083592	/nfs/dbraw/zinc/08/35/92/210083592.db2.gz	OCAGVQYDTYEESM-UHFFFAOYSA-N	-1	1	342.764	2.335	50	5		EEBAMM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1	ZINC000000121207	462543057	/nfs/dbraw/zinc/54/30/57/462543057.db2.gz	YNJQNZHJCLLYOD-UHFFFAOYSA-N	-1	1	335.341	2.354	50	5		EEBAMM
COCc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2Cl)s1	ZINC000000475612	462566115	/nfs/dbraw/zinc/56/61/15/462566115.db2.gz	QYFFRVYZFKYQFV-UHFFFAOYSA-N	-1	1	328.737	2.498	50	5		EEBAMM
CCOC(=O)c1sc([N-]C(=O)c2ccc([N+](=O)[O-])o2)nc1C	ZINC000005796874	462670073	/nfs/dbraw/zinc/67/00/73/462670073.db2.gz	GBZMUSBDGOZCIT-UHFFFAOYSA-N	-1	1	325.302	2.382	50	5		EEBAMM
CC(=O)N(C)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000014257262	462923090	/nfs/dbraw/zinc/92/30/90/462923090.db2.gz	IEZGYWNGINBIPY-UHFFFAOYSA-N	-1	1	349.368	2.378	50	5		EEBAMM
O=C1C[C@H]([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccsc21	ZINC000001386542	462579902	/nfs/dbraw/zinc/57/99/02/462579902.db2.gz	ULRXYRMMOAEAHL-VIFPVBQESA-N	-1	1	338.366	2.262	50	5		EEBAMM
O=C(c1cc([N+](=O)[O-])c[n-]c1=O)N1CC=C(c2ccccc2)CC1	ZINC000014249741	462921504	/nfs/dbraw/zinc/92/15/04/462921504.db2.gz	NMNUOIWNNFFEIC-UHFFFAOYSA-N	-1	1	325.324	2.213	50	5		EEBAMM
Cc1csc(SCC(=O)[N-]C(=O)c2cccc([N+](=O)[O-])c2)n1	ZINC000003452144	462620044	/nfs/dbraw/zinc/62/00/44/462620044.db2.gz	ZGAMKYVAXZSHSJ-UHFFFAOYSA-N	-1	1	337.382	2.408	50	5		EEBAMM
O=C([O-])C[C@H](NCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000072334053	216156046	/nfs/dbraw/zinc/15/60/46/216156046.db2.gz	AUQGQKZNZQTVJY-HNNXBMFYSA-N	-1	1	343.339	2.166	50	5		EEBAMM
Cc1c([N+](=O)[O-])c(C(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)nn1C	ZINC000002090026	462588447	/nfs/dbraw/zinc/58/84/47/462588447.db2.gz	VQGFPIXWPFGEFM-UHFFFAOYSA-N	-1	1	339.695	2.451	50	5		EEBAMM
CCC1(CC)C(=O)[N-]C(=O)N(C(=O)c2cccc([N+](=O)[O-])c2)C1=O	ZINC000004996975	462642563	/nfs/dbraw/zinc/64/25/63/462642563.db2.gz	DAWQQHKDCIHPLR-UHFFFAOYSA-N	-1	1	333.300	2.460	50	5		EEBAMM
Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(C)c(C)c(=O)[n-]1	ZINC000009320017	211067972	/nfs/dbraw/zinc/06/79/72/211067972.db2.gz	HFAVOVQOLSQEDC-UHFFFAOYSA-N	-1	1	348.384	2.334	50	5		EEBAMM
CCOc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1OCC	ZINC000009010354	211031741	/nfs/dbraw/zinc/03/17/41/211031741.db2.gz	WSBKSAQVULWSAN-VURMDHGXSA-N	-1	1	347.327	2.352	50	5		EEBAMM
Cc1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cccc1C(=O)[O-]	ZINC000004756954	462637269	/nfs/dbraw/zinc/63/72/69/462637269.db2.gz	LDCANKXSLMKZJI-UHFFFAOYSA-N	-1	1	336.325	2.402	50	5		EEBAMM
COCc1nnc([N-]C(=O)c2cc([N+](=O)[O-])ccc2Cl)s1	ZINC000000473960	462565376	/nfs/dbraw/zinc/56/53/76/462565376.db2.gz	MAOANKPCMYDCHW-UHFFFAOYSA-N	-1	1	328.737	2.498	50	5		EEBAMM
COc1cc(CN(CCO)Cc2ccccc2)cc([N+](=O)[O-])c1[O-]	ZINC000023281943	212365988	/nfs/dbraw/zinc/36/59/88/212365988.db2.gz	YIDXEMWWCDBATH-UHFFFAOYSA-N	-1	1	332.356	2.304	50	5		EEBAMM
O=C(Cc1sc(N2CCCC2)nc1[O-])Nc1cccc([N+](=O)[O-])c1	ZINC000022195158	212281247	/nfs/dbraw/zinc/28/12/47/212281247.db2.gz	XEVNLLPFQGINEX-LBPRGKRZSA-N	-1	1	348.384	2.017	50	5		EEBAMM
CCCc1cc(=O)[n-]c(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1	ZINC000009122258	211043526	/nfs/dbraw/zinc/04/35/26/211043526.db2.gz	ZCZDWDNBTFPISA-UHFFFAOYSA-N	-1	1	348.384	2.361	50	5		EEBAMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc2c(c1)OCO2	ZINC000004297017	210164173	/nfs/dbraw/zinc/16/41/73/210164173.db2.gz	OSTCBDADAWRZSV-UHFFFAOYSA-N	-1	1	336.325	2.433	50	5		EEBAMM
NNc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1[N+](=O)[O-]	ZINC000003885824	210083953	/nfs/dbraw/zinc/08/39/53/210083953.db2.gz	LZGAGAMFWXXPTQ-UHFFFAOYSA-N	-1	1	342.764	2.335	50	5		EEBAMM
Cc1cccc([N+](=O)[O-])c1C(=O)OCC(=O)c1ccc([O-])cc1O	ZINC000009337220	211070092	/nfs/dbraw/zinc/07/00/92/211070092.db2.gz	LYWIBXOFLNVOCP-UHFFFAOYSA-N	-1	1	331.280	2.354	50	5		EEBAMM
CCCc1cc(=O)[n-]c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1	ZINC000008576636	462789705	/nfs/dbraw/zinc/78/97/05/462789705.db2.gz	BQNMONXLLCRSMN-UHFFFAOYSA-N	-1	1	348.384	2.361	50	5		EEBAMM
COc1ccc(C(=O)[N-]C(=O)COc2cc(C)ccc2[N+](=O)[O-])cc1	ZINC000022118343	212277643	/nfs/dbraw/zinc/27/76/43/212277643.db2.gz	RJGJUISVTRCDAZ-UHFFFAOYSA-N	-1	1	344.323	2.247	50	5		EEBAMM
O=C(CSc1nccc(=O)[n-]1)Nc1ccc([N+](=O)[O-])cc1Cl	ZINC000012311895	211341788	/nfs/dbraw/zinc/34/17/88/211341788.db2.gz	CZAIVUIRHYXHTL-UHFFFAOYSA-N	-1	1	340.748	2.062	50	5		EEBAMM
CCOC(=O)[C@@H]1CCCN(Cc2cc(OC)c([O-])c([N+](=O)[O-])c2)C1	ZINC000005326077	462655816	/nfs/dbraw/zinc/65/58/16/462655816.db2.gz	AZOOUCHJTXIGDU-GFCCVEGCSA-N	-1	1	338.360	2.084	50	5		EEBAMM
COc1ccc(C(=O)[N-]C(=O)COc2ccc(C)cc2[N+](=O)[O-])cc1	ZINC000012997164	462880667	/nfs/dbraw/zinc/88/06/67/462880667.db2.gz	ICUMKRKPRKXGIV-UHFFFAOYSA-N	-1	1	344.323	2.247	50	5		EEBAMM
COc1ccc(S(=O)(=O)[N-]c2cc(OC)cc([N+](=O)[O-])c2)cc1	ZINC000000371386	209556400	/nfs/dbraw/zinc/55/64/00/209556400.db2.gz	HNLCXBCBRQRILA-UHFFFAOYSA-N	-1	1	338.341	2.413	50	5		EEBAMM
CCOC(=O)c1c(=O)[n-]c(-c2ccc([N+](=O)[O-])cc2)nc1SC	ZINC000000360879	462556309	/nfs/dbraw/zinc/55/63/09/462556309.db2.gz	NIIIQGUGXUUYJI-UHFFFAOYSA-N	-1	1	335.341	2.244	50	5		EEBAMM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2)cc1	ZINC000003873374	462625322	/nfs/dbraw/zinc/62/53/22/462625322.db2.gz	GWBPFRGXNGPPMF-UHFFFAOYSA-N	-1	1	335.341	2.354	50	5	in-man	EEBAMM
Cc1cc(C(F)(F)F)nn1CC(=O)Nc1cc([O-])cc([N+](=O)[O-])c1	ZINC000000429971	462563807	/nfs/dbraw/zinc/56/38/07/462563807.db2.gz	SNZIFBFPRSJWKB-UHFFFAOYSA-N	-1	1	344.249	2.463	50	5		EEBAMM
CCc1nnc([N-]C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])s1	ZINC000002858965	462605095	/nfs/dbraw/zinc/60/50/95/462605095.db2.gz	WYURPDNFWYGRMO-UHFFFAOYSA-N	-1	1	338.345	2.278	50	5		EEBAMM
COc1ccc(C)cc1NS(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1	ZINC000005881835	462671406	/nfs/dbraw/zinc/67/14/06/462671406.db2.gz	MFQDGLCMWSKEKE-UHFFFAOYSA-N	-1	1	338.341	2.418	50	5		EEBAMM
COC(=O)c1cc([N-]C(=O)c2ccc([N+](=O)[O-])o2)cc(C(=O)OC)c1	ZINC000000183139	462547030	/nfs/dbraw/zinc/54/70/30/462547030.db2.gz	BQLKSUUIGAYUOB-UHFFFAOYSA-N	-1	1	348.267	2.013	50	5		EEBAMM
COc1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC	ZINC000004742081	210266409	/nfs/dbraw/zinc/26/64/09/210266409.db2.gz	BORSNPRIAZBWLE-UHFFFAOYSA-N	-1	1	338.341	2.413	50	5		EEBAMM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)c1	ZINC000005090908	210388670	/nfs/dbraw/zinc/38/86/70/210388670.db2.gz	UYEPKSLAVILDDS-UHFFFAOYSA-N	-1	1	336.325	2.167	50	5		EEBAMM
CSc1nc(C)c(CCOCc2ccc([N+](=O)[O-])cc2)c(=O)[n-]1	ZINC000004002892	210098865	/nfs/dbraw/zinc/09/88/65/210098865.db2.gz	HRMTUBHHIFVHBZ-UHFFFAOYSA-N	-1	1	335.385	2.468	50	5		EEBAMM
COc1ccc(-c2ccc(/C=C3/NC(=S)[N-]C3=O)o2)c([N+](=O)[O-])c1	ZINC000005173659	462647478	/nfs/dbraw/zinc/64/74/78/462647478.db2.gz	RXMJNZXSJIEJCC-IZZDOVSWSA-N	-1	1	345.336	2.209	50	5		EEBAMM
CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(N)c([N+](=O)[O-])c2)cc1	ZINC000018707248	463011576	/nfs/dbraw/zinc/01/15/76/463011576.db2.gz	MDQFDLKLLNUFMU-UHFFFAOYSA-N	-1	1	335.341	2.180	50	5		EEBAMM
O=C([O-])C[C@@H](NCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000072334054	216156329	/nfs/dbraw/zinc/15/63/29/216156329.db2.gz	AUQGQKZNZQTVJY-OAHLLOKOSA-N	-1	1	343.339	2.166	50	5		EEBAMM
CCCc1cc(=O)[n-]c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1	ZINC000008780922	211006417	/nfs/dbraw/zinc/00/64/17/211006417.db2.gz	GYUIHEHPGSLFPR-UHFFFAOYSA-N	-1	1	348.384	2.361	50	5		EEBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1[N+](=O)[O-]	ZINC000004702005	210252872	/nfs/dbraw/zinc/25/28/72/210252872.db2.gz	TUGCIDBJIXUYPK-UHFFFAOYSA-N	-1	1	336.325	2.433	50	5		EEBAMM
COc1ccc(S(=O)(=O)[N-]c2ccc3c[nH]nc3c2)cc1[N+](=O)[O-]	ZINC000007942688	462758372	/nfs/dbraw/zinc/75/83/72/462758372.db2.gz	LRWNXLISQVPDQI-UHFFFAOYSA-N	-1	1	348.340	2.281	50	5		EEBAMM