smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1N[C@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=C([O-])c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1	ZINC000001312656	551639927	/nfs/dbraw/zinc/63/99/27/551639927.db2.gz	VPRXUYOVNXDRRE-WAOWUJCRSA-N	-1	1	509.824	4.817	50	5		KJBAMM
O=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	ZINC000001517404	551683828	/nfs/dbraw/zinc/68/38/28/551683828.db2.gz	GDSVARJHUQPPPG-UHFFFAOYSA-N	-1	1	515.503	4.989	50	5		KJBAMM
O=c1/c(=C/c2ccc([O-])c(Br)c2)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	ZINC000001866544	551718212	/nfs/dbraw/zinc/71/82/12/551718212.db2.gz	SXUREMOKUCYGDJ-PLQXQRLBSA-N	-1	1	560.429	4.695	50	5		KJBAMM
O=c1/c(=C/c2ccc([O-])c(Br)c2)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	ZINC000001866550	551718172	/nfs/dbraw/zinc/71/81/72/551718172.db2.gz	SXUREMOKUCYGDJ-VVNKCDPRSA-N	-1	1	560.429	4.695	50	5		KJBAMM
Cc1cccc([N-]S(=O)(=O)c2ccc(N3C(=O)c4ccc([N+](=O)[O-])c5c([N+](=O)[O-])ccc(c45)C3=O)cc2)c1	ZINC000002053204	551739179	/nfs/dbraw/zinc/73/91/79/551739179.db2.gz	WGTUWOYKLISQQK-UHFFFAOYSA-N	-1	1	532.490	4.566	50	5		KJBAMM
Cc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)c4ccc([N+](=O)[O-])c5c([N+](=O)[O-])ccc(c45)C3=O)cc2)cc1C	ZINC000002053205	551739188	/nfs/dbraw/zinc/73/91/88/551739188.db2.gz	ZLHXBNYEJPOLQP-UHFFFAOYSA-N	-1	1	546.517	4.874	50	5		KJBAMM
O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1	ZINC000002091449	551758894	/nfs/dbraw/zinc/75/88/94/551758894.db2.gz	ODGADALVOLGGGC-UHFFFAOYSA-N	-1	1	536.353	4.793	50	5		KJBAMM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1	ZINC000002101132	551762258	/nfs/dbraw/zinc/76/22/58/551762258.db2.gz	IIBLIZYQVHXCIO-UHFFFAOYSA-N	-1	1	570.561	4.897	50	5		KJBAMM
O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C(=O)N1c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1	ZINC000003044929	552275558	/nfs/dbraw/zinc/27/55/58/552275558.db2.gz	HNRJUCFNZZEKBC-UHFFFAOYSA-N	-1	1	552.908	4.911	50	5		KJBAMM
Cc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)c4cc([N+](=O)[O-])cc5cc([N+](=O)[O-])cc(c54)C3=O)cc2)cc1	ZINC000003044947	552275612	/nfs/dbraw/zinc/27/56/12/552275612.db2.gz	UEPFYKIJSSMNLF-UHFFFAOYSA-N	-1	1	532.490	4.566	50	5		KJBAMM
Cc1cccc([N-]S(=O)(=O)c2ccc(N3C(=O)c4cc([N+](=O)[O-])cc5cc([N+](=O)[O-])cc(c54)C3=O)cc2)c1	ZINC000003044951	552275697	/nfs/dbraw/zinc/27/56/97/552275697.db2.gz	UGWZFFVYAYCZQW-UHFFFAOYSA-N	-1	1	532.490	4.566	50	5		KJBAMM
CCc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)c4cc([N+](=O)[O-])cc5cc([N+](=O)[O-])cc(c54)C3=O)cc2)cc1	ZINC000003067201	552285070	/nfs/dbraw/zinc/28/50/70/552285070.db2.gz	JBEMCMYKJZSLBF-UHFFFAOYSA-N	-1	1	546.517	4.820	50	5		KJBAMM
O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)Nc4cccc([N+](=O)[O-])c4)cc3)cc2)c1	ZINC000003143054	552295777	/nfs/dbraw/zinc/29/57/77/552295777.db2.gz	CEZGWUTYYZCLFE-UHFFFAOYSA-N	-1	1	570.561	4.897	50	5		KJBAMM
O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000003173264	552299555	/nfs/dbraw/zinc/29/95/55/552299555.db2.gz	GFDLVEZHHJGHLH-UHFFFAOYSA-N	-1	1	510.406	4.575	50	5		KJBAMM
O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000003173277	552299575	/nfs/dbraw/zinc/29/95/75/552299575.db2.gz	CHVMZWILEIXUTN-UHFFFAOYSA-N	-1	1	510.406	4.575	50	5		KJBAMM
COc1cc(C(=O)OCc2nc(=O)c3c(-c4ccc(Br)cc4)csc3[n-]2)c([N+](=O)[O-])cc1OC	ZINC000003455466	552389410	/nfs/dbraw/zinc/38/94/10/552389410.db2.gz	JMWIUWSAQWZVFV-UHFFFAOYSA-N	-1	1	546.355	4.697	50	5		KJBAMM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(Cc3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)cc2)c1	ZINC000004558432	552467207	/nfs/dbraw/zinc/46/72/07/552467207.db2.gz	JMABEPILUGSKJD-UHFFFAOYSA-N	-1	1	568.589	4.695	50	5		KJBAMM
Cc1cccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)O[C@@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)c2)c1	ZINC000004647714	552471187	/nfs/dbraw/zinc/47/11/87/552471187.db2.gz	AZCUGYNJNKXPFK-HNNXBMFYSA-N	-1	1	517.947	4.541	50	5		KJBAMM
Cc1cccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)O[C@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)c2)c1	ZINC000004647715	552471180	/nfs/dbraw/zinc/47/11/80/552471180.db2.gz	AZCUGYNJNKXPFK-OAHLLOKOSA-N	-1	1	517.947	4.541	50	5		KJBAMM
Cc1ccc([N-]S(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)Nc4ccc(C)cc4)cc2[N+](=O)[O-])C3=O)cc1	ZINC000005344907	552497672	/nfs/dbraw/zinc/49/76/72/552497672.db2.gz	HONYXPWWLPJXPJ-UHFFFAOYSA-N	-1	1	608.610	4.933	50	5		KJBAMM
Cc1cccc([N-]S(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)Nc4cccc(C)c4)cc2[N+](=O)[O-])C3=O)c1	ZINC000005344952	552497652	/nfs/dbraw/zinc/49/76/52/552497652.db2.gz	NKCAKXBTHQQPLO-UHFFFAOYSA-N	-1	1	608.610	4.933	50	5		KJBAMM
Cc1ccccc1[N-]S(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)Nc3ccccc3C)cc1[N+](=O)[O-])C2=O	ZINC000006088951	552531008	/nfs/dbraw/zinc/53/10/08/552531008.db2.gz	CODORGQZHHIEFR-UHFFFAOYSA-N	-1	1	608.610	4.933	50	5		KJBAMM
C[C@H](OC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1	ZINC000006144351	552546092	/nfs/dbraw/zinc/54/60/92/552546092.db2.gz	YZZYWZPVTGTZML-AWEZNQCLSA-N	-1	1	588.570	4.981	50	5		KJBAMM
C[C@@H](OC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1	ZINC000006144352	552546427	/nfs/dbraw/zinc/54/64/27/552546427.db2.gz	YZZYWZPVTGTZML-CQSZACIVSA-N	-1	1	588.570	4.981	50	5		KJBAMM
CCOC(=O)c1sc([N-]C(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])c(C(=O)OCC)c1C	ZINC000008454525	553069030	/nfs/dbraw/zinc/06/90/30/553069030.db2.gz	IKHRAVONOXNLIS-UHFFFAOYSA-N	-1	1	530.603	4.692	50	5		KJBAMM
CCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc([O-])c2c(c1)oc1c(C)cccc1c2=O	ZINC000009128967	553213012	/nfs/dbraw/zinc/21/30/12/553213012.db2.gz	XVHYYQYPDUPUHJ-OAQYLSRUSA-N	-1	1	509.580	4.711	50	5		KJBAMM
CCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(=O)c2c([O-])c3cccc(C)c3oc-2c1	ZINC000009128967	553213011	/nfs/dbraw/zinc/21/30/11/553213011.db2.gz	XVHYYQYPDUPUHJ-OAQYLSRUSA-N	-1	1	509.580	4.711	50	5		KJBAMM
CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc([O-])c2c(c1)oc1c(C)cccc1c2=O	ZINC000009129417	553213290	/nfs/dbraw/zinc/21/32/90/553213290.db2.gz	GLHHMFXOFPSGJY-UPCLLVRISA-N	-1	1	509.580	4.567	50	5		KJBAMM
CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(=O)c2c([O-])c3cccc(C)c3oc-2c1	ZINC000009129417	553213287	/nfs/dbraw/zinc/21/32/87/553213287.db2.gz	GLHHMFXOFPSGJY-UPCLLVRISA-N	-1	1	509.580	4.567	50	5		KJBAMM
O=C1N[C@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=C([O-])c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1	ZINC000009312513	553240433	/nfs/dbraw/zinc/24/04/33/553240433.db2.gz	VPRXUYOVNXDRRE-OPYAIIAOSA-N	-1	1	509.824	4.612	50	5		KJBAMM
O=C1N[C@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=C([O-])c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1	ZINC000009312514	553240478	/nfs/dbraw/zinc/24/04/78/553240478.db2.gz	VPRXUYOVNXDRRE-UEXGIBASSA-N	-1	1	509.824	4.612	50	5		KJBAMM
CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1csc2[N-]C(=O)c1cc(Cl)ccc1[N+](=O)[O-]	ZINC000009381426	553252691	/nfs/dbraw/zinc/25/26/91/553252691.db2.gz	GHPSQJWDMXWIHU-UHFFFAOYSA-N	-1	1	512.931	4.746	50	5		KJBAMM
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc([N+](=O)[O-])cc2)c2c(=O)[n-]c(SCc3ccccc3F)nc2N1	ZINC000009415565	553258102	/nfs/dbraw/zinc/25/81/02/553258102.db2.gz	RMZGCRSQOVWILA-HXUWFJFHSA-N	-1	1	510.547	4.893	50	5		KJBAMM
CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c1csc2[N-]C(=O)c1cc(Cl)ccc1[N+](=O)[O-]	ZINC000011757917	553341174	/nfs/dbraw/zinc/34/11/74/553341174.db2.gz	IPAXNQHKCRHDBF-UHFFFAOYSA-N	-1	1	516.894	4.577	50	5		KJBAMM
COc1ccc(-n2c(O)c3n(-c4ccc([N+](=O)[O-])cc4)[n-]c(-c4ccc(Cl)cc4Cl)c-3c2=O)cc1	ZINC000012340616	553358663	/nfs/dbraw/zinc/35/86/63/553358663.db2.gz	IMPUXKZIEFXEFZ-RBBKRZOGSA-N	-1	1	511.321	4.693	50	5		KJBAMM
O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1	ZINC000012559728	553394218	/nfs/dbraw/zinc/39/42/18/553394218.db2.gz	KTZLDKIPDQEFGW-UHFFFAOYSA-N	-1	1	500.964	4.902	50	5		KJBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)cc1[N+](=O)[O-]	ZINC000012568706	553397882	/nfs/dbraw/zinc/39/78/82/553397882.db2.gz	OZAFYUYWZKQAMO-UHFFFAOYSA-N	-1	1	508.383	4.983	50	5		KJBAMM
COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2N2CCCCC2)cc1	ZINC000013146341	553455266	/nfs/dbraw/zinc/45/52/66/553455266.db2.gz	CYGDVEZMXJPANY-UHFFFAOYSA-N	-1	1	510.572	4.647	50	5		KJBAMM
Cc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2cc([O-])c3c(c2)oc2c(C)cccc2c3=O)cc1	ZINC000013576436	553475112	/nfs/dbraw/zinc/47/51/12/553475112.db2.gz	HZTWTGAHSGEISW-UHFFFAOYSA-N	-1	1	509.580	4.713	50	5		KJBAMM
Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Oc2cc([O-])c3c(c2)oc2c(C)cccc2c3=O)cc1	ZINC000013577207	553475406	/nfs/dbraw/zinc/47/54/06/553475406.db2.gz	OGWKGIXAXVLXJZ-OAQYLSRUSA-N	-1	1	509.580	4.567	50	5		KJBAMM
Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Oc2cc(=O)c3c([O-])c4cccc(C)c4oc-3c2)cc1	ZINC000013577207	553475405	/nfs/dbraw/zinc/47/54/05/553475405.db2.gz	OGWKGIXAXVLXJZ-OAQYLSRUSA-N	-1	1	509.580	4.567	50	5		KJBAMM
CCCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc([O-])c2c(c1)oc1c(C)cccc1c2=O	ZINC000013591210	553476966	/nfs/dbraw/zinc/47/69/66/553476966.db2.gz	XVHYYQYPDUPUHJ-NRFANRHFSA-N	-1	1	509.580	4.711	50	5		KJBAMM
CCCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(=O)c2c([O-])c3cccc(C)c3oc-2c1	ZINC000013591210	553476965	/nfs/dbraw/zinc/47/69/65/553476965.db2.gz	XVHYYQYPDUPUHJ-NRFANRHFSA-N	-1	1	509.580	4.711	50	5		KJBAMM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1	ZINC000014360259	553513837	/nfs/dbraw/zinc/51/38/37/553513837.db2.gz	BOEQDPLDORBVOQ-UHFFFAOYSA-N	-1	1	502.357	4.503	50	5		KJBAMM
O=C(Nc1ccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1)c1ccccc1	ZINC000015685900	553534417	/nfs/dbraw/zinc/53/44/17/553534417.db2.gz	ZGUJDERWJVSXAU-UHFFFAOYSA-N	-1	1	516.535	4.900	50	5		KJBAMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)ccc1NC[C@@H]1COc2ccccc2O1	ZINC000016035753	553552332	/nfs/dbraw/zinc/55/23/32/553552332.db2.gz	PNWJPKDOOYIDDG-MRXNPFEDSA-N	-1	1	509.462	4.666	50	5		KJBAMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)ccc1NC[C@H]1COc2ccccc2O1	ZINC000016035754	553552321	/nfs/dbraw/zinc/55/23/21/553552321.db2.gz	PNWJPKDOOYIDDG-INIZCTEOSA-N	-1	1	509.462	4.666	50	5		KJBAMM
O=C(Nc1ccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1)c1ccccc1	ZINC000016115803	553555365	/nfs/dbraw/zinc/55/53/65/553555365.db2.gz	NUAUSZNDAMPVIX-UHFFFAOYSA-N	-1	1	516.535	4.900	50	5		KJBAMM
O=C1N[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=C([O-])c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1	ZINC000016729447	553575617	/nfs/dbraw/zinc/57/56/17/553575617.db2.gz	NFGMXNWXOWBAAO-OPYAIIAOSA-N	-1	1	509.824	4.612	50	5		KJBAMM
O=C1N[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=C([O-])c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1	ZINC000016729450	553575580	/nfs/dbraw/zinc/57/55/80/553575580.db2.gz	NFGMXNWXOWBAAO-DBXWQHBBSA-N	-1	1	509.824	4.612	50	5		KJBAMM
O=C1N[C@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=C([O-])c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1	ZINC000017195683	553590266	/nfs/dbraw/zinc/59/02/66/553590266.db2.gz	VPRXUYOVNXDRRE-DBXWQHBBSA-N	-1	1	509.824	4.612	50	5		KJBAMM
Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(S(=O)(=O)Nc2cccc(C(=O)[O-])c2)c(Cl)cc1Cl	ZINC000029749235	553851557	/nfs/dbraw/zinc/85/15/57/553851557.db2.gz	OOFPEJIPRSQRAE-UHFFFAOYSA-N	-1	1	524.338	4.961	50	5		KJBAMM
Cc1ccccc1CSC1=N[C@@H](c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)[N-]C(=O)NC2=O)[C@@H](c2cccc([N+](=O)[O-])c2)N1	ZINC000033357602	553949419	/nfs/dbraw/zinc/94/94/19/553949419.db2.gz	AAXDXXOKSULCPS-SZPZYZBQSA-N	-1	1	574.575	4.679	50	5		KJBAMM
O=C1N[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=C([O-])c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1	ZINC000033670193	553967023	/nfs/dbraw/zinc/96/70/23/553967023.db2.gz	NFGMXNWXOWBAAO-UEXGIBASSA-N	-1	1	509.824	4.612	50	5		KJBAMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)ccc1Cl	ZINC000096022746	553722615	/nfs/dbraw/zinc/72/26/15/553722615.db2.gz	FZTVPDXXTDKQIP-UHFFFAOYSA-N	-1	1	618.078	4.993	50	5		KJBAMM
COC(=O)c1ccc(COC(=O)c2cc(-c3ccc(C=Cc4nn5cnnc5c([O-])c4[N+](=O)[O-])o3)ccc2Cl)o1	ZINC000100170267	554237970	/nfs/dbraw/zinc/23/79/70/554237970.db2.gz	OFSXKMSLSHELGT-XVNBXDOJSA-N	-1	1	565.882	4.559	50	5		KJBAMM
COc1ccc(-n2c(O)c3n(-c4ccc([N+](=O)[O-])cc4)[n-]c(-c4ccc(Cl)cc4Cl)c-3c2=O)cc1	ZINC000100227617	554253913	/nfs/dbraw/zinc/25/39/13/554253913.db2.gz	IMPUXKZIEFXEFZ-UNMCSNQZSA-N	-1	1	511.321	4.693	50	5		KJBAMM
COc1ccc(-n2c(O)c3n(-c4ccc([N+](=O)[O-])cc4)[n-]c(-c4ccc(Cl)cc4Cl)c-3c2=O)cc1	ZINC000100227619	554253876	/nfs/dbraw/zinc/25/38/76/554253876.db2.gz	IMPUXKZIEFXEFZ-IRLDBZIGSA-N	-1	1	511.321	4.693	50	5		KJBAMM
COc1ccc(-n2c(O)c3n(-c4ccc([N+](=O)[O-])cc4)[n-]c(-c4ccc(Cl)cc4Cl)c-3c2=O)cc1	ZINC000100227622	554253904	/nfs/dbraw/zinc/25/39/04/554253904.db2.gz	IMPUXKZIEFXEFZ-IFMALSPDSA-N	-1	1	511.321	4.693	50	5		KJBAMM
O=c1/c(=C\c2ccc([O-])c(Br)c2)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	ZINC000100958370	554541416	/nfs/dbraw/zinc/54/14/16/554541416.db2.gz	SXUREMOKUCYGDJ-YXDQGSNCSA-N	-1	1	560.429	4.695	50	5		KJBAMM
O=c1/c(=C\c2ccc([O-])c(Br)c2)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	ZINC000100958375	554541366	/nfs/dbraw/zinc/54/13/66/554541366.db2.gz	SXUREMOKUCYGDJ-ITIZVALFSA-N	-1	1	560.429	4.695	50	5		KJBAMM
Cc1ccccc1[N-]S(=O)(=O)c1ccc(N2C(=O)c3cc([N+](=O)[O-])cc4cc([N+](=O)[O-])cc(c43)C2=O)cc1	ZINC000101141335	554653491	/nfs/dbraw/zinc/65/34/91/554653491.db2.gz	CMVKIJUXMWDVPY-UHFFFAOYSA-N	-1	1	532.490	4.566	50	5		KJBAMM
Cc1ccccc1[N-]S(=O)(=O)c1ccc(N2C(=O)c3ccc([N+](=O)[O-])c4c([N+](=O)[O-])ccc(c34)C2=O)cc1	ZINC000101148374	554656566	/nfs/dbraw/zinc/65/65/66/554656566.db2.gz	ZDRVAHSQXMAORS-UHFFFAOYSA-N	-1	1	532.490	4.566	50	5		KJBAMM
Cc1ccc(S(=O)(=O)N[C@H](C(=O)Oc2cc([O-])c3c(c2)oc2c(C)cccc2c3=O)c2ccccc2)cc1	ZINC000101372475	554744965	/nfs/dbraw/zinc/74/49/65/554744965.db2.gz	LNGDNDFPXBVDLM-SANMLTNESA-N	-1	1	529.570	4.894	50	5		KJBAMM
Cc1ccc(S(=O)(=O)N[C@H](C(=O)Oc2cc(=O)c3c([O-])c4cccc(C)c4oc-3c2)c2ccccc2)cc1	ZINC000101372475	554744963	/nfs/dbraw/zinc/74/49/63/554744963.db2.gz	LNGDNDFPXBVDLM-SANMLTNESA-N	-1	1	529.570	4.894	50	5		KJBAMM
Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Oc2cc([O-])c3c(c2)oc2c(C)cccc2c3=O)cc1	ZINC000101381128	554748318	/nfs/dbraw/zinc/74/83/18/554748318.db2.gz	QHMGDZDQVZXIAY-XMMPIXPASA-N	-1	1	543.597	4.764	50	5		KJBAMM
Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Oc2cc(=O)c3c([O-])c4cccc(C)c4oc-3c2)cc1	ZINC000101381128	554748316	/nfs/dbraw/zinc/74/83/16/554748316.db2.gz	QHMGDZDQVZXIAY-XMMPIXPASA-N	-1	1	543.597	4.764	50	5		KJBAMM
O=C(COC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(SC(F)F)cc2)c1)c1cccc([N+](=O)[O-])c1	ZINC000102909047	555141986	/nfs/dbraw/zinc/14/19/86/555141986.db2.gz	PYHZEHVNSFMADR-UHFFFAOYSA-N	-1	1	522.507	4.750	50	5		KJBAMM
COC(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)[N-]c3ccc(OC)c(Br)c3)ccc2Cl)cc([N+](=O)[O-])c1	ZINC000102994271	555194556	/nfs/dbraw/zinc/19/45/56/555194556.db2.gz	BKZQGATXKRSLLL-UHFFFAOYSA-N	-1	1	598.815	4.859	50	5		KJBAMM
O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1	ZINC000102999349	555199009	/nfs/dbraw/zinc/19/90/09/555199009.db2.gz	WHFMRBAZYGIOOO-UHFFFAOYSA-N	-1	1	594.052	4.559	50	5		KJBAMM
O=C1N[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=C([O-])c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1	ZINC000103163151	555321869	/nfs/dbraw/zinc/32/18/69/555321869.db2.gz	NFGMXNWXOWBAAO-WAOWUJCRSA-N	-1	1	509.824	4.612	50	5		KJBAMM
O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)c1c([O-])n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1	ZINC000104161682	571375729	/nfs/dbraw/zinc/37/57/29/571375729.db2.gz	XQDBSHSCKRFGQG-IBGZPJMESA-N	-1	1	575.843	4.750	50	5		KJBAMM
O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)c1c([O-])n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1	ZINC000104161685	571375787	/nfs/dbraw/zinc/37/57/87/571375787.db2.gz	XQDBSHSCKRFGQG-LJQANCHMSA-N	-1	1	575.843	4.750	50	5		KJBAMM
O=C(c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)c2ccc(Br)cc2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000150395089	571475854	/nfs/dbraw/zinc/47/58/54/571475854.db2.gz	UEFUJOAACLALDV-NOZRDPDXSA-N	-1	1	733.645	4.906	50	5		KJBAMM
COC(=O)c1cc(C(=O)OC)cc(-c2ccc(-c3c4cnn(C)c4[nH]c4c3oc3cc([O-])cc(=O)c34)o2)c1	ZINC000409415618	1066209396	/nfs/dbraw/zinc/20/93/96/1066209396.db2.gz	TUKPCEJYQJHPPY-UHFFFAOYSA-N	-1	1	513.462	4.779	50	5		KJBAMM