smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[n-]c(=S)[nH]c2c1[C@H](c1cccc([N+](=O)[O-])c1)Nc1cc3c(cc1-2)N[C@@H](c1cccc([N+](=O)[O-])c1)c1c(=O)[n-]c(=S)[nH]c1-3	ZINC000150540344	562844174	/nfs/dbraw/zinc/84/41/74/562844174.db2.gz	RUGZHXXWBSLLRW-VXKWHMMOSA-N	-2	3	626.636	5.359	1	5		KKBFHL
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6cc(C)ccn6c5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000299843958	562889068	/nfs/dbraw/zinc/88/90/68/562889068.db2.gz	NZCRJKRKKOLAOJ-ZKTUDAQYSA-N	-2	3	785.891	6.158	1	5		KKBFHL
CC(=O)[C@@H]1Cc2c3oc4ccccc4c(=O)c3cc([O-])c2[C@@H](O[C@H]2C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)O2)C1	ZINC000026292921	561780817	/nfs/dbraw/zinc/78/08/17/561780817.db2.gz	GHEYFRDFRMWXEI-QAYFKYKWSA-N	-2	3	698.603	5.177	1	5		KKBFHL
COc1cc(OC)c2c([O-])c(-c3cc(-c4cccc([N+](=O)[O-])c4)c4cc(OC)cc(OC)c4c3[O-])cc(-c3cccc([N+](=O)[O-])c3)c2c1	ZINC000026645777	561807488	/nfs/dbraw/zinc/80/74/88/561807488.db2.gz	XDJSFLZTRGPBAG-UHFFFAOYSA-N	-2	3	648.624	8.256	1	5		KKBFHL
COc1cc(OC)c2c([O-])c3c(=O)cc(C)oc3c(-c3c([O-])c4c(=O)cc(C)oc4c4c(OC)cc(OC)cc43)c2c1	ZINC000085551053	560071768	/nfs/dbraw/zinc/07/17/68/560071768.db2.gz	CQWZRVPFGYDTKI-UHFFFAOYSA-N	-2	3	570.550	5.935	1	5	endogenous,in-man	KKBFHL
CC(C)=CCC/C(C)=C/Cc1c(=O)c(CC=C(C)C)c([O-])c2c([O-])c3cc(OC(=O)c4ccccc4)ccc3oc1-2	ZINC000071295314	562717185	/nfs/dbraw/zinc/71/71/85/562717185.db2.gz	GUXNTXIZDITJQS-HZHRSRAPSA-N	-2	3	552.667	8.321	1	5		KKBFHL
COc1cc([C@@H]2Oc3cc(-c4oc5cc([O-])cc([O-])c5c(=O)c4O)ccc3O[C@@H]2CO[P@@](=O)([O-])Oc2ccc([N+](=O)[O-])cc2)ccc1O	ZINC000072106483	562721061	/nfs/dbraw/zinc/72/10/61/562721061.db2.gz	KXZCBJVJOVTJEH-VIZCGCQYSA-N	-3	3	681.499	5.276	1	5		KKBFHL
O=c1oc2c(c([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)c1)C1CC1)CCCCCC2	ZINC000100764943	562807764	/nfs/dbraw/zinc/80/77/64/562807764.db2.gz	YHOKERWXWSKSRO-DEOSSOPVSA-N	-2	3	524.595	5.255	1	5		KKBFHL
O=c1[n-]c(=S)[nH]c2c1[C@@H](c1cccc([N+](=O)[O-])c1)Nc1cc3c(cc1-2)N[C@@H](c1cccc([N+](=O)[O-])c1)C1C(=O)[N-]C(=S)N=C31	ZINC000150540341	562844180	/nfs/dbraw/zinc/84/41/80/562844180.db2.gz	RUGZHXXWBSLLRW-SZPZYZBQSA-N	-2	3	626.636	5.359	1	5		KKBFHL
C[C@@H](Oc1c2cc(C(C)(C)C)cc1sc1cc(C(C)(C)C)cc(sc3cc(C(C)(C)C)cc(sc4cc(C(C)(C)C)cc(s2)c4[O-])c3O[C@@H](C)C(=O)[O-])c1[O-])C(=O)[O-]	ZINC000150574416	562845234	/nfs/dbraw/zinc/84/52/34/562845234.db2.gz	WCANSSIQRDCDQV-PSWAGMNNSA-N	-4	3	865.214	13.661	1	5		KKBFHL
CC(C)=CCc1c(=O)cc2oc3cc([O-])c(OCc4cn(CC(=O)OC(C)(C)C)nn4)c(CC=C(C)C)c3c([O-])c-2c1[O-]	ZINC000169345104	562861504	/nfs/dbraw/zinc/86/15/04/562861504.db2.gz	XIHLUNSYIDXUJY-UHFFFAOYSA-N	-3	3	591.661	5.593	1	5		KKBFHL
COc1c([O-])cc2oc3c(Cc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c(O)c(CC=C(C)C)c(=O)c-3c([O-])c2c1CC=C(C)C	ZINC000299871397	562895712	/nfs/dbraw/zinc/89/57/12/562895712.db2.gz	YKNAMEWUINUOHQ-UHFFFAOYSA-N	-2	3	628.806	8.980	1	5		KKBFHL
COc1c([O-])cc2oc3c(Cc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c([O-])c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C	ZINC000299871397	562895713	/nfs/dbraw/zinc/89/57/13/562895713.db2.gz	YKNAMEWUINUOHQ-UHFFFAOYSA-N	-2	3	628.806	8.980	1	5		KKBFHL
CCCCc1nn(-c2ccccc2[N+](=O)[O-])c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013833913	561733900	/nfs/dbraw/zinc/73/39/00/561733900.db2.gz	QBAIFEHUMQOWLP-UHFFFAOYSA-N	-2	3	523.553	5.259	1	5		KKBFHL
CCCCc1nn(-c2ccccc2[N+](=O)[O-])c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013833913	561733901	/nfs/dbraw/zinc/73/39/01/561733901.db2.gz	QBAIFEHUMQOWLP-UHFFFAOYSA-N	-2	3	523.553	5.259	1	5		KKBFHL
CC(=O)[C@@H]1Cc2c3oc4ccccc4c(=O)c3cc([O-])c2[C@@H](O[C@H]2C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)O2)C1	ZINC000026292916	561780933	/nfs/dbraw/zinc/78/09/33/561780933.db2.gz	GHEYFRDFRMWXEI-WIXYSDOTSA-N	-2	3	698.603	5.177	1	5		KKBFHL
CC(=O)[C@@H]1Cc2c3oc4ccccc4c(=O)c3cc([O-])c2[C@@H](O[C@@H]2C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)O2)C1	ZINC000026292925	561780854	/nfs/dbraw/zinc/78/08/54/561780854.db2.gz	GHEYFRDFRMWXEI-DIJCFCEBSA-N	-2	3	698.603	5.177	1	5		KKBFHL
CC(=O)[C@@H]1Cc2c3oc4ccccc4c(=O)c3cc([O-])c2[C@@H](O[C@@H]2C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)O2)C1	ZINC000026292930	561780890	/nfs/dbraw/zinc/78/08/90/561780890.db2.gz	GHEYFRDFRMWXEI-FWAKGGEUSA-N	-2	3	698.603	5.177	1	5		KKBFHL
CCCCc1nn(-c2ccc(OC)cc2[N+](=O)[O-])c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000027186559	561842700	/nfs/dbraw/zinc/84/27/00/561842700.db2.gz	CRYZRTDPKPLFFI-UHFFFAOYSA-N	-2	3	553.579	5.268	1	5		KKBFHL
CCCCc1nn(-c2ccc(OC)cc2[N+](=O)[O-])c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000027186559	561842702	/nfs/dbraw/zinc/84/27/02/561842702.db2.gz	CRYZRTDPKPLFFI-UHFFFAOYSA-N	-2	3	553.579	5.268	1	5		KKBFHL
O=c1c2ccccc2oc2c1c([O-])c(-c1c(O)ccc3ccccc31)c([O-])c2-c1c(O)ccc2ccccc21	ZINC000072178626	562732100	/nfs/dbraw/zinc/73/21/00/562732100.db2.gz	VAVIEDRPAMAINH-UHFFFAOYSA-N	-2	3	512.517	7.409	1	5		KKBFHL
Cc1ccc2oc3c(c([O-])c(-c4c(O)ccc5ccccc54)c([O-])c3-c3c(O)ccc4ccccc43)c(=O)c2c1	ZINC000072178629	562732120	/nfs/dbraw/zinc/73/21/20/562732120.db2.gz	ZGCAVMKCCYJVIA-UHFFFAOYSA-N	-2	3	526.544	7.717	1	5		KKBFHL
O=c1[n-]c(=S)[nH]c2c1[C@H](c1ccccc1[N+](=O)[O-])Nc1cc3c(cc1-2)N[C@@H](c1ccccc1[N+](=O)[O-])c1c(=O)[n-]c(=S)[nH]c1-3	ZINC000150540325	562844170	/nfs/dbraw/zinc/84/41/70/562844170.db2.gz	CLJJIBOHMJACHN-VXKWHMMOSA-N	-2	3	626.636	5.359	1	5		KKBFHL
CCC[C@@H](O)Cc1c(Br)c([O-])c2c([O-])c3c(=O)c(Br)c([O-])c4c5c([O-])c(Br)c([O-])c6c(=O)c7c([O-])c(Br)c(C[C@H](O)CCC)c8c1c2c(c34)c(c65)c78	ZINC000150557796	562844801	/nfs/dbraw/zinc/84/48/01/562844801.db2.gz	VXMCGKZBNQKQJM-NXEZZACHSA-N	-6	3	964.248	8.921	1	5		KKBFHL
COC(=O)c1c(Sc2c([O-])cc3oc4cc(C)cc(=O)c-4c([O-])c3c2C(=O)OC)c([O-])cc(OC)c1C(=O)c1c([O-])cc(C)cc1[O-]	ZINC000299837102	562887405	/nfs/dbraw/zinc/88/74/05/562887405.db2.gz	PPQIFFLSOGIRFI-UHFFFAOYSA-N	-5	3	662.625	5.055	1	5		KKBFHL
COc1ccc(-c2c3c(c(=O)oc4cc([O-])c(OC)cc34)n3ccc4c([O-])c(OC)c(OC)cc4c23)cc1OC	ZINC000085994999	562753429	/nfs/dbraw/zinc/75/34/29/562753429.db2.gz	LFQNCICNJDDNST-UHFFFAOYSA-N	-2	3	543.528	5.473	1	5		KKBFHL
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1ccc(NC(=S)Nc2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)cc1	ZINC000095539773	562755277	/nfs/dbraw/zinc/75/52/77/562755277.db2.gz	XJOLOTRJMYOCGB-PSXMRANNSA-N	-2	3	795.745	8.922	1	5		KKBFHL
O=c1[n-]c(=S)[nH]c2c1[C@H](c1ccc([N+](=O)[O-])cc1)Nc1cc3c(cc1-2)N[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(=O)[n-]c(=S)[nH]c1-3	ZINC000150540354	562844162	/nfs/dbraw/zinc/84/41/62/562844162.db2.gz	PUTRBDOXNQXVEL-VXKWHMMOSA-N	-2	3	626.636	5.359	1	5		KKBFHL
O=c1[n-]c(=S)[nH]c2c1[C@@H](c1ccccc1[N+](=O)[O-])Nc1cc3c(cc1-2)N[C@H](c1ccccc1[N+](=O)[O-])c1c(=O)[n-]c(=S)[nH]c1-3	ZINC000150540328	562844172	/nfs/dbraw/zinc/84/41/72/562844172.db2.gz	CLJJIBOHMJACHN-FGZHOGPDSA-N	-2	3	626.636	5.359	1	5		KKBFHL
CO[C@H]1C=CO[C@]2(C)Oc3c(c4c5nc6cc(C)ccn6c5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O	ZINC000299831288	562885516	/nfs/dbraw/zinc/88/55/16/562885516.db2.gz	NZCRJKRKKOLAOJ-ZXYFGDMBSA-N	-2	3	785.891	6.158	1	5		KKBFHL
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6cc(C)ccn6c5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O	ZINC000299843957	562889084	/nfs/dbraw/zinc/88/90/84/562889084.db2.gz	NZCRJKRKKOLAOJ-SUKRBEKPSA-N	-2	3	785.891	6.158	1	5		KKBFHL
COc1cc([O-])c2c(c1)c(-c1c(OC)cc3cc4oc(C)cc(=O)c4c(OC)c3c1[O-])c1oc(C)cc(=O)c1c2OC	ZINC000085550996	291971522	/nfs/dbraw/zinc/97/15/22/291971522.db2.gz	LQQLPCZPXCJFRH-UHFFFAOYSA-N	-2	3	570.550	5.935	1	5	endogenous,in-man	KKBFHL
COc1ccc(CN(CCN(C)CCNC(=O)c2ccc(C(=O)[O-])c(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c2)c2ccccn2)cc1	ZINC000028244237	561910738	/nfs/dbraw/zinc/91/07/38/561910738.db2.gz	LOSCMRFIWFEQRR-UHFFFAOYSA-N	-2	3	672.738	5.741	1	5		KKBFHL
COc1cc(OC)c2c([O-])c3c(c(-c4c(OC)cc5cc6oc(C)cc([O-])c-6c(=O)c5c4OC)c2c1)O[C@](C)(O)CC3=O	ZINC000085550330	560071838	/nfs/dbraw/zinc/07/18/38/560071838.db2.gz	AMDZXTMMLFPGSD-YTTGMZPUSA-N	-2	3	588.565	5.194	1	5	endogenous,in-man	KKBFHL
COc1cc(OC)c2c([O-])c3c(c(-c4c(OC)cc5cc6oc(C)cc(=O)c6c([O-])c5c4OC)c2c1)O[C@](C)(O)CC3=O	ZINC000085550330	560071839	/nfs/dbraw/zinc/07/18/39/560071839.db2.gz	AMDZXTMMLFPGSD-YTTGMZPUSA-N	-2	3	588.565	5.194	1	5	endogenous,in-man	KKBFHL
COc1cc(OC)c2c(c1)c(-c1c([O-])cc3cc([O-])c4c(=O)cc(C)oc4c3c1OC)c1oc(C)cc([O-])c-1c2=O	ZINC000044307365	562653978	/nfs/dbraw/zinc/65/39/78/562653978.db2.gz	XZZGTSQLYYUXTL-UHFFFAOYSA-N	-3	3	556.523	5.632	1	5		KKBFHL
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1cccc(NC(=S)Nc2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)c1	ZINC000095540574	562755812	/nfs/dbraw/zinc/75/58/12/562755812.db2.gz	BNQHZDZAQDLXCJ-BHVANESWSA-N	-2	3	795.745	8.922	1	5		KKBFHL
O=c1[n-]c(=S)[nH]c2c1[C@@H](c1cccc([N+](=O)[O-])c1)Nc1cc3c(cc1-2)N[C@H](c1cccc([N+](=O)[O-])c1)c1c(=O)[n-]c(=S)[nH]c1-3	ZINC000150540347	562844176	/nfs/dbraw/zinc/84/41/76/562844176.db2.gz	RUGZHXXWBSLLRW-FGZHOGPDSA-N	-2	3	626.636	5.359	1	5		KKBFHL
COc1cc(C(=O)Oc2cc3c4cc(OC(=O)c5cc(OC)c([O-])c(OC)c5)c(=O)c5cccc(c6cccc(c2=O)c63)c54)cc(OC)c1[O-]	ZINC000026655354	561809133	/nfs/dbraw/zinc/80/91/33/561809133.db2.gz	NEYHKIHHOHUKQN-UHFFFAOYSA-N	-2	3	674.614	5.779	1	5		KKBFHL
COc1c([O-])cc2oc3cc(O)c(C/C=C(/C)COC(C)=O)c(=O)c-3c([O-])c2c1CC=C(C)CCC=C(C)C	ZINC000095910218	560059039	/nfs/dbraw/zinc/05/90/39/560059039.db2.gz	UOQPQEKMOLGUPY-PAUOAVIZSA-N	-2	3	536.621	6.359	1	5	biogenic,in-vitro	KKBFHL
COc1c([O-])cc2oc3cc([O-])c(C/C=C(/C)COC(C)=O)c(O)c3c(=O)c2c1C/C=C(\C)CCC=C(C)C	ZINC000095910218	560059041	/nfs/dbraw/zinc/05/90/41/560059041.db2.gz	UOQPQEKMOLGUPY-PAUOAVIZSA-N	-2	3	536.621	6.359	1	5	biogenic,in-vitro	KKBFHL
COc1cc(OC)c2c(c1)c(-c1c(OC)cc3cc4oc(C)cc(=O)c4c([O-])c3c1OC)c([O-])c1c(=O)cc(C)oc12	ZINC000044306194	562653662	/nfs/dbraw/zinc/65/36/62/562653662.db2.gz	YVLPJBAIVAPEFU-UHFFFAOYSA-N	-2	3	570.550	5.935	1	5	in-vitro	KKBFHL
O=c1oc2c(c([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)c1)C1CC1)CCCCCC2	ZINC000100764945	562807811	/nfs/dbraw/zinc/80/78/11/562807811.db2.gz	YHOKERWXWSKSRO-XMMPIXPASA-N	-2	3	524.595	5.255	1	5		KKBFHL
COc1cccc2c(-c3cccc([N+](=O)[O-])c3)cc(-c3cc(-c4cccc([N+](=O)[O-])c4)c4cccc(OC)c4c3[O-])c([O-])c12	ZINC000026650445	561808310	/nfs/dbraw/zinc/80/83/10/561808310.db2.gz	OJJIJCJDZZRPER-UHFFFAOYSA-N	-2	3	588.572	8.239	1	5		KKBFHL
COc1c([O-])c(CC=C(C)C)c2oc3cc([O-])c(CC=C(C)C)c(O)c3c(=O)c2c1C/C=C(\C)CCC=C(C)C	ZINC000085910168	560063021	/nfs/dbraw/zinc/06/30/21/560063021.db2.gz	VIOXRSZWTBNATA-HYARGMPZSA-N	-2	3	546.704	8.324	1	5	biogenic,in-vitro	KKBFHL
COc1cc(OC)c2c(=O)c3c([O-])cc(C)oc-3c(-c3c(OC)cc4cc5c(c([O-])c4c3OC)C(=O)C[C@@](C)(O)O5)c2c1	ZINC000085546865	560070561	/nfs/dbraw/zinc/07/05/61/560070561.db2.gz	XQLGSHUQZMPBGG-YTTGMZPUSA-N	-2	3	588.565	5.194	1	5	endogenous,in-man	KKBFHL
COc1cc(OC)c2c([O-])c3c(=O)cc(C)oc3c(-c3c(OC)cc4cc5c(c([O-])c4c3OC)C(=O)C[C@@](C)(O)O5)c2c1	ZINC000085546865	560070563	/nfs/dbraw/zinc/07/05/63/560070563.db2.gz	XQLGSHUQZMPBGG-YTTGMZPUSA-N	-2	3	588.565	5.194	1	5	endogenous,in-man	KKBFHL
C[C@H](Oc1c2cc(C(C)(C)C)cc1sc1cc(C(C)(C)C)cc(sc3cc(C(C)(C)C)cc(sc4cc(C(C)(C)C)cc(s2)c4[O-])c3O[C@@H](C)C(=O)[O-])c1[O-])C(=O)[O-]	ZINC000150574410	562845217	/nfs/dbraw/zinc/84/52/17/562845217.db2.gz	WCANSSIQRDCDQV-ZEQRLZLVSA-N	-4	3	865.214	13.661	1	5		KKBFHL
O=C([O-])COc1c2cccc1sc1cccc(sc3cccc(sc4cccc(s2)c4[O-])c3OCC(=O)[O-])c1[O-]	ZINC000049762056	562676332	/nfs/dbraw/zinc/67/63/32/562676332.db2.gz	ATDSIBVCKLAGIJ-UHFFFAOYSA-N	-4	3	612.728	7.694	1	5		KKBFHL
COc1cc2c(=O)c3c([O-])c(CC=C(C)C)c4c(c3oc2c2c1[C@@](C/C=C(\C)C(=O)[O-])(C(=O)[O-])OC2(C)C)C(C)(C)[C@@H](C)O4	ZINC000049888906	562691579	/nfs/dbraw/zinc/69/15/79/562691579.db2.gz	AHDPKXPJJKSIRA-QTOFBMCISA-N	-3	3	606.668	6.194	1	5		KKBFHL
COc1cc2c(OC)c3cc(C)oc(=O)c3c(O)c2c([O-])c1-c1c([O-])c2c(O)c3c(=O)oc(C)cc3c(OC)c2cc1OC	ZINC000072123401	562724689	/nfs/dbraw/zinc/72/46/89/562724689.db2.gz	ZFQBRSSPULXABF-UHFFFAOYSA-N	-2	3	602.548	5.346	1	5		KKBFHL
C[C@@H](Oc1c2cc(C(C)(C)C)cc1sc1cc(C(C)(C)C)cc(sc3cc(C(C)(C)C)cc(sc4cc(C(C)(C)C)cc(s2)c4[O-])c3O[C@H](C)C(=O)[O-])c1[O-])C(=O)[O-]	ZINC000150574425	562845213	/nfs/dbraw/zinc/84/52/13/562845213.db2.gz	WCANSSIQRDCDQV-DNQXCXABSA-N	-4	3	865.214	13.661	1	5		KKBFHL
C[N+]1([O-])CCc2cc([O-])c3c4c2[C@@H]1Cc1ccc(cc1)Oc1cc(ccc1[O-])CC1=NCCc2cc(c(cc21)O4)O3	ZINC000085991498	291988744	/nfs/dbraw/zinc/98/87/44/291988744.db2.gz	ODCQVSILQKLLGC-LLIHCOLESA-N	-2	3	548.595	6.474	1	5	biogenic,in-vitro	KKBFHL
O=[N+]([O-])c1cc(-c2c3ccc(cc4ccc(n4)c(-c4ccc([O-])c([N+](=O)[O-])c4)c4ccc(cc5ccc2[nH]5)[nH]4)n3)ccc1[O-]	ZINC000027519646	561863117	/nfs/dbraw/zinc/86/31/17/561863117.db2.gz	VVKOFDMIVDHWDC-UHFFFAOYSA-N	-2	3	584.548	7.432	1	5		KKBFHL
COc1ccc(CN(CCN(C)CCNC(=O)c2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)c2ccccn2)cc1	ZINC000028248036	561910887	/nfs/dbraw/zinc/91/08/87/561910887.db2.gz	JUBIZZJGPDRTNO-UHFFFAOYSA-N	-2	3	672.738	5.741	1	5		KKBFHL
O=[N+]([O-])c1cccc(C(c2cc(Br)c([O-])cc2O)c2cc(Br)c([O-])cc2O)c1	ZINC000073169895	562734862	/nfs/dbraw/zinc/73/48/62/562734862.db2.gz	GVPFJFOFGFDIBN-UHFFFAOYSA-N	-2	3	511.122	5.122	1	5		KKBFHL
O=c1[n-]c(=S)[nH]c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)Nc1cc3c(cc1-2)N[C@H](c1ccc([N+](=O)[O-])cc1)c1c(=O)[n-]c(=S)[nH]c1-3	ZINC000150540357	562844167	/nfs/dbraw/zinc/84/41/67/562844167.db2.gz	PUTRBDOXNQXVEL-FGZHOGPDSA-N	-2	3	626.636	5.359	1	5		KKBFHL
CC/C(=C(/CC)c1ccc(OCCCC(=O)NCc2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)cc1)c1ccc([O-])cc1	ZINC000028262576	561912341	/nfs/dbraw/zinc/91/23/41/561912341.db2.gz	LBHBSLMAZFXHDJ-JEIPZWNWSA-N	-3	3	697.784	8.880	1	5		KKBFHL
O=C([O-])c1ccccc1-c1ccc(-c2nc3ccc([N+](=O)[O-])cc3c(=O)n2Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)cc1	ZINC000028757896	561957117	/nfs/dbraw/zinc/95/71/17/561957117.db2.gz	DFHQOVAGGCOYTF-UHFFFAOYSA-N	-2	3	621.613	6.232	1	5		KKBFHL
O=C([O-])c1ccccc1-c1ccc(-c2nc3ccc([N+](=O)[O-])cc3c(=O)n2Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)cc1	ZINC000028757896	561957119	/nfs/dbraw/zinc/95/71/19/561957119.db2.gz	DFHQOVAGGCOYTF-UHFFFAOYSA-N	-2	3	621.613	6.232	1	5		KKBFHL
O=C([O-])CCCCC[C@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1nc(-c2ccc3ccccc3c2)c[nH]1	ZINC000040879071	562082439	/nfs/dbraw/zinc/08/24/39/562082439.db2.gz	UIOMKOAGIVIELB-NRFANRHFSA-N	-2	3	522.583	5.193	1	5		KKBFHL
COc1cc(OC)c2c([O-])c3c(=O)cc(C)oc3c(-c3c(OC)cc4cc([O-])c5c(=O)cc(C)oc5c4c3OC)c2c1	ZINC000042804389	562088759	/nfs/dbraw/zinc/08/87/59/562088759.db2.gz	FFNPXDMNZBCNMN-UHFFFAOYSA-N	-2	3	570.550	5.935	1	5	in-vitro	KKBFHL
CCCCC[C@@H](O)CCCCCC(=O)OCC=Cc1cc(OC)c2oc3cc(OC)cc([O-])c3c([O-])c-2c1=O	ZINC000085845732	560066546	/nfs/dbraw/zinc/06/65/46/560066546.db2.gz	XHMQNLOGSICKAT-JPMGXVIASA-N	-2	3	542.625	5.823	1	5	biogenic,in-vitro	KKBFHL
CCCCC[C@@H](O)CCCCCC(=O)OCC=Cc1cc(OC)c2oc3cc(OC)cc(=O)c-3c([O-])c2c1[O-]	ZINC000085845732	560066548	/nfs/dbraw/zinc/06/65/48/560066548.db2.gz	XHMQNLOGSICKAT-JPMGXVIASA-N	-2	3	542.625	5.823	1	5	biogenic,in-vitro	KKBFHL
O=[N+]([O-])c1ccc(C(c2cc(Br)c([O-])cc2O)c2cc(Br)c([O-])cc2O)cc1	ZINC000073196032	562735046	/nfs/dbraw/zinc/73/50/46/562735046.db2.gz	BHVHJSYIIJRWKC-UHFFFAOYSA-N	-2	3	511.122	5.122	1	5		KKBFHL
O=c1c(-c2ccccc2)c([O-])c2ccc([N+](=O)[O-])cc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000102208972	562812943	/nfs/dbraw/zinc/81/29/43/562812943.db2.gz	JGRIJLIBOGXMCX-UHFFFAOYSA-N	-2	3	516.517	5.178	1	5		KKBFHL
O=c1c(-c2ccccc2)c([O-])c2ccc([N+](=O)[O-])cc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000102208972	562812944	/nfs/dbraw/zinc/81/29/44/562812944.db2.gz	JGRIJLIBOGXMCX-UHFFFAOYSA-N	-2	3	516.517	5.178	1	5		KKBFHL
O=c1cc(-c2ccc([O-])cc2)oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc([O-])c12	ZINC000103291537	562824239	/nfs/dbraw/zinc/82/42/39/562824239.db2.gz	OTTJKPPMDSXKNA-UHFFFAOYSA-N	-2	3	504.329	5.499	1	5		KKBFHL
COc1cc(OC)c2c([O-])c3c(c(-c4c(OC)cc5cc6oc(C)cc([O-])c-6c(=O)c5c4OC)c2c1)O[C@@](C)(O)CC3=O	ZINC000085550327	560071777	/nfs/dbraw/zinc/07/17/77/560071777.db2.gz	AMDZXTMMLFPGSD-JGCGQSQUSA-N	-2	3	588.565	5.194	1	5	endogenous,in-man	KKBFHL
COc1cc(OC)c2c([O-])c3c(c(-c4c(OC)cc5cc6oc(C)cc(=O)c6c([O-])c5c4OC)c2c1)O[C@@](C)(O)CC3=O	ZINC000085550327	560071779	/nfs/dbraw/zinc/07/17/79/560071779.db2.gz	AMDZXTMMLFPGSD-JGCGQSQUSA-N	-2	3	588.565	5.194	1	5	endogenous,in-man	KKBFHL
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6cc(C)ccn6c5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O	ZINC000299843956	562889083	/nfs/dbraw/zinc/88/90/83/562889083.db2.gz	NZCRJKRKKOLAOJ-OAHOLEANSA-N	-2	3	785.891	6.158	1	5		KKBFHL
COc1cc(OC)c([C@@H](c2ccccc2)c2c([O-])c3c(O)c4c([O-])c(OC)c(OC)c(OC)c4oc-3c(OC)c2=O)cc1OC	ZINC000169352641	562863160	/nfs/dbraw/zinc/86/31/60/562863160.db2.gz	XFZUZWNMESADIU-HXUWFJFHSA-N	-2	3	620.607	5.303	1	5		KKBFHL
COc1cc(OC)c2c(=O)c3c([O-])cc(C)oc-3c(-c3c(OC)cc4cc5c(c([O-])c4c3OC)C(=O)C[C@](C)(O)O5)c2c1	ZINC000059353055	560083138	/nfs/dbraw/zinc/08/31/38/560083138.db2.gz	XQLGSHUQZMPBGG-JGCGQSQUSA-N	-2	3	588.565	5.194	1	5	endogenous,in-man	KKBFHL
COc1cc(OC)c2c([O-])c3c(=O)cc(C)oc3c(-c3c(OC)cc4cc5c(c([O-])c4c3OC)C(=O)C[C@](C)(O)O5)c2c1	ZINC000059353055	560083140	/nfs/dbraw/zinc/08/31/40/560083140.db2.gz	XQLGSHUQZMPBGG-JGCGQSQUSA-N	-2	3	588.565	5.194	1	5	endogenous,in-man	KKBFHL
COc1ccc(S(=O)(=O)[N-][C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)[O-])c([N+](=O)[O-])c1	ZINC000071334429	562719604	/nfs/dbraw/zinc/71/96/04/562719604.db2.gz	JKYYVRZYEJKBPE-QODYNEAYSA-N	-2	3	540.704	5.487	1	5		KKBFHL
CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)[O-]	ZINC000071341701	562720001	/nfs/dbraw/zinc/72/00/01/562720001.db2.gz	RXAFEHXGGJHXCH-YADQCLKUSA-N	-2	3	510.678	5.479	1	5		KKBFHL
COc1cc([C@@H]2Oc3cc(-c4oc5cc([O-])cc([O-])c5c(=O)c4O)ccc3O[C@H]2CO[P@@](=O)([O-])Oc2ccc([N+](=O)[O-])cc2)ccc1O	ZINC000072106481	562721046	/nfs/dbraw/zinc/72/10/46/562721046.db2.gz	KXZCBJVJOVTJEH-YZNIXAGQSA-N	-3	3	681.499	5.276	1	5		KKBFHL
COc1cc(OC)c([C@H](c2ccccc2)c2c([O-])c3c(O)c4c([O-])c(OC)c(OC)c(OC)c4oc-3c(OC)c2=O)cc1OC	ZINC000169352643	562863176	/nfs/dbraw/zinc/86/31/76/562863176.db2.gz	XFZUZWNMESADIU-FQEVSTJZSA-N	-2	3	620.607	5.303	1	5		KKBFHL
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6cc(C)ccn6c5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000299843955	562889085	/nfs/dbraw/zinc/88/90/85/562889085.db2.gz	NZCRJKRKKOLAOJ-DEEYGQNJSA-N	-2	3	785.891	6.158	1	5		KKBFHL
CCCc1c(OC)c(=O)c2c([O-])cc(OC)c3c4c(OC)cc([O-])c5c(=O)c(OC)c(CCC)c(c1c23)c54	ZINC000001653501	561678601	/nfs/dbraw/zinc/67/86/01/561678601.db2.gz	NZOMWWZWINPVHU-UHFFFAOYSA-N	-2	3	518.562	5.246	1	5		KKBFHL
CCCc1c(OC)c([O-])c2c(=O)cc(OC)c3c4c(OC)cc([O-])c5c(=O)c(OC)c(CCC)c(c1c23)c54	ZINC000001653501	561678603	/nfs/dbraw/zinc/67/86/03/561678603.db2.gz	NZOMWWZWINPVHU-UHFFFAOYSA-N	-2	3	518.562	5.246	1	5		KKBFHL
CCCc1c(OC)c([O-])c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c([O-])c(OC)c(CCC)c(c1c23)c54	ZINC000001653501	561678605	/nfs/dbraw/zinc/67/86/05/561678605.db2.gz	NZOMWWZWINPVHU-UHFFFAOYSA-N	-2	3	518.562	5.246	1	5		KKBFHL
CC(C)=CCc1c([O-])c(CCC(C)(C)O)c(O)c2c(=O)c3c4cc([O-])c5c(c4oc3oc12)C=CC(C)(C)O5	ZINC000015206037	560229287	/nfs/dbraw/zinc/22/92/87/560229287.db2.gz	GNZLRTYZJULUCG-UHFFFAOYSA-N	-2	3	520.578	6.206	1	5	biogenic,in-vitro	KKBFHL
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1ccc(NC(=S)Nc2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)cc1	ZINC000095539772	562755274	/nfs/dbraw/zinc/75/52/74/562755274.db2.gz	XJOLOTRJMYOCGB-BHVANESWSA-N	-2	3	795.745	8.922	1	5		KKBFHL
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=S)Nc2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)c1	ZINC000095540575	562755807	/nfs/dbraw/zinc/75/58/07/562755807.db2.gz	BNQHZDZAQDLXCJ-PSXMRANNSA-N	-2	3	795.745	8.922	1	5		KKBFHL
CCCCCC[C@H](Sc1nc(Cl)cc([N-]c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)n1)C(=O)[O-]	ZINC000103250164	562820201	/nfs/dbraw/zinc/82/02/01/562820201.db2.gz	WHPKZOOGSDASKG-INIZCTEOSA-N	-2	3	508.025	6.421	1	5		KKBFHL
CCCCCC[C@@H](Sc1nc(Cl)cc([N-]c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)n1)C(=O)[O-]	ZINC000103250165	562820223	/nfs/dbraw/zinc/82/02/23/562820223.db2.gz	WHPKZOOGSDASKG-MRXNPFEDSA-N	-2	3	508.025	6.421	1	5		KKBFHL
COc1cc(C)cc2c(-c3cccc([N+](=O)[O-])c3)cc(-c3cc(-c4cccc([N+](=O)[O-])c4)c4cc(C)cc(OC)c4c3[O-])c([O-])c12	ZINC000026651409	561808501	/nfs/dbraw/zinc/80/85/01/561808501.db2.gz	UUIPGCTUCDDMJN-UHFFFAOYSA-N	-2	3	616.626	8.856	1	5		KKBFHL
COc1cc(OC)c2c(c1)c(-c1c(OC)cc3cc4oc(C)cc([O-])c-4c(=O)c3c1OC)c1oc(C)cc([O-])c-1c2=O	ZINC000044351309	562654601	/nfs/dbraw/zinc/65/46/01/562654601.db2.gz	QAHRSPAZSGMZMT-UHFFFAOYSA-N	-2	3	570.550	5.935	1	5	endogenous,in-man	KKBFHL
COc1cc(OC)c2c(c1)c(-c1c(OC)cc3cc4oc(C)cc(=O)c4c([O-])c3c1OC)c1oc(C)cc([O-])c-1c2=O	ZINC000044351309	562654602	/nfs/dbraw/zinc/65/46/02/562654602.db2.gz	QAHRSPAZSGMZMT-UHFFFAOYSA-N	-2	3	570.550	5.935	1	5	endogenous,in-man	KKBFHL
COc1cc(OC)c2c([O-])c3c(=O)cc(C)oc3c(-c3c(OC)cc4cc5oc(C)cc([O-])c-5c(=O)c4c3OC)c2c1	ZINC000044351309	562654603	/nfs/dbraw/zinc/65/46/03/562654603.db2.gz	QAHRSPAZSGMZMT-UHFFFAOYSA-N	-2	3	570.550	5.935	1	5	endogenous,in-man	KKBFHL