smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)[N-]c1cc(Br)cc2cccnc21	ZINC000003100705	552288135	/nfs/dbraw/zinc/28/81/35/552288135.db2.gz	BDCCDTPJZRBPPE-UHFFFAOYSA-N	-1	0	575.282	6.121	10	0		KKAERM
COCOC[C@](C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1	ZINC000072131530	553643129	/nfs/dbraw/zinc/64/31/29/553643129.db2.gz	GDWHPGYYQWDPST-JENGGFCASA-N	-1	0	646.249	8.549	10	0	in-vitro	KKAERM
O=C([O-])c1ccccc1C(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1	ZINC000077272708	553657037	/nfs/dbraw/zinc/65/70/37/553657037.db2.gz	RTWRCYRAQNRLEQ-JCSKESALSA-N	-1	0	595.648	5.125	10	0	in-vitro	KKAERM
Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)[O-])CC[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2	ZINC000011616271	561709750	/nfs/dbraw/zinc/70/97/50/561709750.db2.gz	IELOKBJPULMYRW-PYAKLNENSA-N	-1	0	530.790	8.905	10	0	endogenous,in-man	KKAERM
O=C([O-])[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc43)cc2)cc1	ZINC000013806753	561731489	/nfs/dbraw/zinc/73/14/89/561731489.db2.gz	CBAKPPAEHFOGJA-UUWRZZSWSA-N	-1	0	524.616	8.432	10	0		KKAERM
CC(C)C/C=C/[C@@H](C)[C@@H]1CC[C@H]2/C(=C/[C@@H]3C4=C(CC[C@H](OC(C)(C)C(=O)[O-])C4)Cn4c(=O)n(-c5ccccc5)c(=O)n43)CCC[C@@]21C	ZINC000100030963	554185407	/nfs/dbraw/zinc/18/54/07/554185407.db2.gz	PZKGLTOUKKCZGJ-NNAKRGAISA-N	-1	0	643.869	7.466	10	0		KKAERM
CC(C)(C)OC(=O)N[C@H](CO[P@@](=O)([O-])OC[C@@H](COCc1ccccc1)OCc1ccccc1)C(=O)OC(C)(C)C	ZINC000100033077	554187130	/nfs/dbraw/zinc/18/71/30/554187130.db2.gz	LEFGRLQHFOWKCC-JWQCQUIFSA-N	-1	0	595.626	5.157	10	0		KKAERM
C[C@H](NC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)[O-]	ZINC000028345135	561914724	/nfs/dbraw/zinc/91/47/24/561914724.db2.gz	UPWUKLAOHOIVIU-XGASPIISSA-N	-1	0	527.790	6.738	10	0		KKAERM
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	ZINC000103531304	555431587	/nfs/dbraw/zinc/43/15/87/555431587.db2.gz	HOQXGJBILRUAFP-XCQFLATRSA-N	-1	0	618.711	6.017	10	0		KKAERM
CC(/C=C/C[C@@H](C)/C=C(C)\C=C\[C@H]1CC=CC(=O)O1)=C\[C@H](C)C(=O)[C@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)[O-]	ZINC000263589839	560036389	/nfs/dbraw/zinc/03/63/89/560036389.db2.gz	SGYKTDIJCLHSET-HCZSDAIGSA-N	-1	0	512.687	6.149	10	0		KKAERM
COc1ccc(-c2nc(COc3ccc(CCC(=O)[O-])c(C)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1	ZINC000049792971	562684562	/nfs/dbraw/zinc/68/45/62/562684562.db2.gz	YNRZEUVHUMURNA-UHFFFAOYSA-N	-1	0	527.564	7.409	10	0		KKAERM
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)[N-]S(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C	ZINC000150656835	571527059	/nfs/dbraw/zinc/52/70/59/571527059.db2.gz	JTZZSQYMACOLNN-ABOMFDBDSA-N	-1	0	749.956	5.254	10	0		KKAERM
CC(C)(C)OC(=O)n1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N2[C@H](C(=O)[O-])COC2(C)C)c2ccccc21	ZINC000169722888	571559527	/nfs/dbraw/zinc/55/95/27/571559527.db2.gz	BVOXZEOINKCAMZ-SMCANUKXSA-N	-1	0	653.732	5.922	10	0		KKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C\c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000299817474	572139216	/nfs/dbraw/zinc/13/92/16/572139216.db2.gz	FEVUQLLYZLSRLB-MGYKGDRTSA-N	-1	0	618.855	8.030	10	0		KKAERM
COc1ccc([C@@H]2SC[C@@H](C(=O)[O-])N2C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1	ZINC000301320019	572143667	/nfs/dbraw/zinc/14/36/67/572143667.db2.gz	JIWLZTLGRDXUMV-JHFJJOSTSA-N	-1	0	719.857	6.333	10	0		KKAERM
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000040165214	574411035	/nfs/dbraw/zinc/41/10/35/574411035.db2.gz	IJLBJBCDNYOWPJ-MVMUGOIMSA-N	-1	0	562.788	5.305	10	0	endogenous,in-man	KKAERM
CC(C)(C)c1cc(SC(C)(C)Sc2cc(C(C)(C)C)c(OCC(=O)[O-])c(C(C)(C)C)c2)cc(C(C)(C)C)c1O	ZINC000003937466	552423100	/nfs/dbraw/zinc/42/31/00/552423100.db2.gz	FGBGXESDYFKUFX-UHFFFAOYSA-N	-1	0	574.893	9.666	10	0	in-man	KKAERM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2ccc(OCc3ccccc3)cc2)C[C@H]1C	ZINC000004732419	552473387	/nfs/dbraw/zinc/47/33/87/552473387.db2.gz	OKXJUTZTQZRERY-MRXNPFEDSA-N	-1	0	515.429	5.126	10	0		KKAERM
C[C@@H](OC(C)(C)C)[C@@H](NC(=O)[C@@H](CSC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000008637107	553106022	/nfs/dbraw/zinc/10/60/22/553106022.db2.gz	CFASJSRKJHLKBT-ZYKLXPEUSA-N	-1	0	556.725	5.198	10	0		KKAERM
O=C([O-])c1ccccc1C(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1	ZINC000077272713	553656947	/nfs/dbraw/zinc/65/69/47/553656947.db2.gz	RTWRCYRAQNRLEQ-NKSXWVTKSA-N	-1	0	595.648	5.125	10	0	in-vitro	KKAERM
CC(C)(O)c1ccccc1CC[C@@H](SCC1([C@@H](O)C(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1	ZINC000077300759	553660646	/nfs/dbraw/zinc/66/06/46/553660646.db2.gz	QFJAHHNMKTWTGZ-LOWBJLHGSA-N	-1	0	602.196	7.919	10	0	in-vitro	KKAERM
COc1ccc(-c2cc(=O)c3c(O)cc([O-])c(-c4cc([C@@H]5CC(=O)c6c(O)cc(O)cc6O5)ccc4O)c3o2)cc1	ZINC000085570799	553684133	/nfs/dbraw/zinc/68/41/33/553684133.db2.gz	LNCNPVIQJBSDBZ-SANMLTNESA-N	-1	0	554.507	5.370	10	0		KKAERM
COc1ccc(-c2cc(=O)c3c(O)cc([O-])c(-c4cc([C@@H]5CC(=O)c6c(O)cc(OC)cc6O5)ccc4OC)c3o2)cc1	ZINC000085570830	553684166	/nfs/dbraw/zinc/68/41/66/553684166.db2.gz	IHBQEDJQLPQAHW-NDEPHWFRSA-N	-1	0	582.561	5.976	10	0	biogenic	KKAERM
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1	ZINC000094313161	553696930	/nfs/dbraw/zinc/69/69/30/553696930.db2.gz	SXJRVQZUUOADNS-IIHPLMAZSA-N	-1	0	762.321	6.299	10	0	in-vitro	KKAERM
O=C([O-])[C@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc43)cc2)cc1	ZINC000002008294	561680516	/nfs/dbraw/zinc/68/05/16/561680516.db2.gz	CBAKPPAEHFOGJA-UMSFTDKQSA-N	-1	0	524.616	8.432	10	0		KKAERM
Cc1cn(Cc2ccc(Cl)cc2Cl)c2c1cc(F)cc2/C=C/C(=O)[N-]S(=O)(=O)c1cc(Cl)c(Cl)s1	ZINC000014210438	561737824	/nfs/dbraw/zinc/73/78/24/561737824.db2.gz	BFBTVZNKWXWKNZ-HWKANZROSA-N	-1	0	592.328	7.331	10	0	in-vitro	KKAERM
O=c1sc2ccccc2c([O-])c1[C@H]1C[C@H](c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21	ZINC000043058482	554297108	/nfs/dbraw/zinc/29/71/08/554297108.db2.gz	JHELOZJAKXYVBE-KCWPFWIISA-N	-1	0	539.494	8.259	10	0	in-man	KKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C\c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000049823157	554326486	/nfs/dbraw/zinc/32/64/86/554326486.db2.gz	FEVUQLLYZLSRLB-XURUTGAWSA-N	-1	0	618.855	8.030	10	0	biogenic	KKAERM
COc1ccccc1-c1cc(/C=C2\C(=O)Nc3ncc(Br)cc32)cc(Br)c1[O-]	ZINC000028089408	561899692	/nfs/dbraw/zinc/89/96/92/561899692.db2.gz	RIJBDOXTEPVDPJ-APSNUPSMSA-N	-1	0	502.162	5.481	10	0		KKAERM
Cc1ccc(N2CCCN(Cc3ccc(OC(F)(F)F)cc3)C2=O)c([N-]S(=O)(=O)c2ccc(C)c(F)c2)c1	ZINC000103145060	555312915	/nfs/dbraw/zinc/31/29/15/555312915.db2.gz	XTFNGRQRTFUDIF-UHFFFAOYSA-N	-1	0	551.562	5.974	10	0		KKAERM
COc1c(Br)cc(Br)cc1Oc1c([O-])cc(Br)cc1Br	ZINC000044352495	562655201	/nfs/dbraw/zinc/65/52/01/562655201.db2.gz	KMQWWGLIGSFYAT-UHFFFAOYSA-N	-1	0	531.820	6.243	10	0		KKAERM
CC[C@@H](Oc1cccc(-n2c(C)c(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)[O-]	ZINC000049878561	562690663	/nfs/dbraw/zinc/69/06/63/562690663.db2.gz	STWITCBWQHTJFJ-XMMPIXPASA-N	-1	0	527.495	6.319	10	0	in-man	KKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(COC(=O)/C=C\c4ccc(O)cc4)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000096909294	562799567	/nfs/dbraw/zinc/79/95/67/562799567.db2.gz	RZHJGXXCTIXCRI-YJMMYDCHSA-N	-1	0	618.855	8.032	10	0		KKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(COC(=O)/C=C\c4ccc(O)cc4)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000096909292	562799578	/nfs/dbraw/zinc/79/95/78/562799578.db2.gz	RZHJGXXCTIXCRI-NLOWRNJMSA-N	-1	0	618.855	8.032	10	0		KKAERM
O=C([O-])CNC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000150339312	571457315	/nfs/dbraw/zinc/45/73/15/571457315.db2.gz	JFOXWBJMZIUSFE-DHUJRADRSA-N	-1	0	653.735	5.593	10	0		KKAERM
COc1ccc([C@H]2SC[C@@H](C(=O)[O-])N2C(=O)[C@@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1	ZINC000301319986	572143020	/nfs/dbraw/zinc/14/30/20/572143020.db2.gz	AAUQOBWLVFZAKI-CKIYMEHHSA-N	-1	0	604.725	5.684	10	0		KKAERM
C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)[O-]	ZINC000033831373	290715889	/nfs/dbraw/zinc/71/58/89/290715889.db2.gz	XRXBNTYHQXKSAO-WRRQQOFWSA-N	-1	0	500.676	5.161	10	0	biogenic	KKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	ZINC000049746442	291983802	/nfs/dbraw/zinc/98/38/02/291983802.db2.gz	BZORLJPADUHVJE-QWBBESJSSA-N	-1	0	634.854	7.145	10	0	biogenic	KKAERM
O=C([O-])CCNC(=O)c1ccc(CN(c2nc(-c3ccc(Cl)cc3)cs2)c2ccc(C(F)(F)F)cc2)cc1	ZINC000003933425	551090477	/nfs/dbraw/zinc/09/04/77/551090477.db2.gz	CTJDFSIKSQVUTF-UHFFFAOYSA-N	-1	0	559.997	7.025	10	0		KKAERM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1C	ZINC000004732462	552473397	/nfs/dbraw/zinc/47/33/97/552473397.db2.gz	ABQXGXMCDYEPKH-SECBINFHSA-N	-1	0	545.299	5.585	10	0		KKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C\c6ccc(O)cc6)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	ZINC000085648386	553686019	/nfs/dbraw/zinc/68/60/19/553686019.db2.gz	BZORLJPADUHVJE-RQFNKTBXSA-N	-1	0	634.854	7.145	10	0	biogenic	KKAERM
COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c([O-])c1Oc1ccc([C@@H]2CC(=O)c3c(O)c(C)c(O)cc3O2)cc1	ZINC000096023804	553723392	/nfs/dbraw/zinc/72/33/92/553723392.db2.gz	KFJPGGGJZYXVJH-DEOSSOPVSA-N	-1	0	568.534	6.098	10	0	biogenic	KKAERM
CN(Cc1ccc(C(=O)[O-])cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F	ZINC000058559121	554364545	/nfs/dbraw/zinc/36/45/45/554364545.db2.gz	KNWXWQGSCZVUGX-UHFFFAOYSA-N	-1	0	592.401	7.853	10	0		KKAERM
CC1(C)CC[C@]2(C(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000028335316	561913330	/nfs/dbraw/zinc/91/33/30/561913330.db2.gz	FYVHPADZKHBHBV-KCBOUSQHSA-N	-1	0	603.888	7.961	10	0		KKAERM
CCCC1=C(C(=O)OCC)[C@H](c2c(OC)ccc3ccccc32)n2c(=O)/c(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)sc2=N1	ZINC000103531343	555431570	/nfs/dbraw/zinc/43/15/70/555431570.db2.gz	QPULJCRQLTUXDT-SVXDAGRPSA-N	-1	0	622.699	5.699	10	0		KKAERM
CCCC1=C(C(=O)OCC)[C@@H](c2c(OC)ccc3ccccc32)n2c(=O)/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)sc2=N1	ZINC000103531363	555431617	/nfs/dbraw/zinc/43/16/17/555431617.db2.gz	ROIURXMUKPOQNV-URFJJRPFSA-N	-1	0	622.699	5.699	10	0		KKAERM
CCC[C@@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)[O-])cc1	ZINC000096269687	562793001	/nfs/dbraw/zinc/79/30/01/562793001.db2.gz	IBDYYOQKQCCSDP-JOCHJYFZSA-N	-1	0	503.521	5.633	10	0		KKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000103242776	562819677	/nfs/dbraw/zinc/81/96/77/562819677.db2.gz	AFUJWZAKNFIQGK-RRLKWQEHSA-N	-1	0	560.819	9.098	10	0		KKAERM
O=C1C[C@H](c2ccc(O)c(-c3c(O)cc(O)c4c3O[C@@H](c3ccc(O)cc3)CC4=O)c2)Oc2cc(O)cc(O)c21	ZINC000005493459	571360426	/nfs/dbraw/zinc/36/04/26/571360426.db2.gz	ULTQJSQDLWNWTR-JWQCQUIFSA-N	-1	0	542.496	5.000	10	0		KKAERM
CN(CCN(C)C(=O)OC(C)(C)C)C(=O)Oc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1	ZINC000138562597	571451451	/nfs/dbraw/zinc/45/14/51/571451451.db2.gz	CELJKBQYZSAPDE-LJAQVGFWSA-N	-1	0	617.699	5.519	10	0		KKAERM
C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3)C(=O)[O-]	ZINC000299817869	572140069	/nfs/dbraw/zinc/14/00/69/572140069.db2.gz	XRXBNTYHQXKSAO-IEDREECPSA-N	-1	0	500.676	5.161	10	0		KKAERM
COc1ccc([C@@H]2SC[C@@H](C(=O)[O-])N2C(=O)[C@@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1	ZINC000301319989	572143054	/nfs/dbraw/zinc/14/30/54/572143054.db2.gz	AAUQOBWLVFZAKI-XHWIWGEHSA-N	-1	0	604.725	5.684	10	0		KKAERM
COc1ccc([C@H]2SC[C@@H](C(=O)[O-])N2C(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)c(OC)c1	ZINC000301320032	572143689	/nfs/dbraw/zinc/14/36/89/572143689.db2.gz	KJOLSVHHBAPPLH-CVXIRMMQSA-N	-1	0	590.698	5.294	10	0		KKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000042835388	291914144	/nfs/dbraw/zinc/91/41/44/291914144.db2.gz	HZLWUYJLOIAQFC-SMRQUVCNSA-N	-1	0	588.826	5.697	10	0	biogenic,in-vitro	KKAERM
CC(C)c1c(C(=O)Nc2ccccc2OCc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)[O-])OC(C)(C)O1	ZINC000072130382	553641485	/nfs/dbraw/zinc/64/14/85/553641485.db2.gz	KEBQAHMIZJGDQL-KKLWWLSJSA-N	-1	0	704.839	9.691	10	0	in-vitro	KKAERM
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC(=O)[O-])c(I)c1	ZINC000027714840	561880191	/nfs/dbraw/zinc/88/01/91/561880191.db2.gz	BBJNWOVHBXFYFH-UHFFFAOYSA-N	-1	0	604.178	5.679	10	0		KKAERM
CCCC1=C(C(=O)OCC)[C@H](c2c(OC)ccc3ccccc32)n2c(=O)/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)sc2=N1	ZINC000103531358	555431532	/nfs/dbraw/zinc/43/15/32/555431532.db2.gz	ROIURXMUKPOQNV-SVXDAGRPSA-N	-1	0	622.699	5.699	10	0		KKAERM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1	ZINC000028879158	561976215	/nfs/dbraw/zinc/97/62/15/561976215.db2.gz	ORRSKOUUNMOJAY-NDEPHWFRSA-N	-1	0	512.569	5.871	10	0		KKAERM
O=C([O-])c1cccc(-c2ccc(/C=c3\sc4n(c3=O)[C@H](c3cccc(F)c3)C3=C(N=4)c4ccccc4CC3)o2)c1	ZINC000049793801	562685226	/nfs/dbraw/zinc/68/52/26/562685226.db2.gz	CKYGAKWJAJKWCA-USDTVRPUSA-N	-1	0	548.595	5.416	10	0		KKAERM
O=C([O-])/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccccn3)n4C3CCCCC3)CCCC2)cc1	ZINC000049852115	562688767	/nfs/dbraw/zinc/68/87/67/562688767.db2.gz	KLAOJPFJEJJZAC-QGOAFFKASA-N	-1	0	577.685	6.383	10	0		KKAERM
COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@H](C)c3ccc(C(=O)NCCC(=O)[O-])cc3)ccc2c1	ZINC000095574316	562769942	/nfs/dbraw/zinc/76/99/42/562769942.db2.gz	DNTVJEMGHBIUMW-LJQANCHMSA-N	-1	0	588.491	7.500	10	0		KKAERM
CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C	ZINC000100080623	562806719	/nfs/dbraw/zinc/80/67/19/562806719.db2.gz	PEZKOSAVNDGSEH-FBXMHRQLSA-N	-1	0	512.775	8.195	10	0		KKAERM
C[C@H]1OC(C)(C)N(C(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(=O)[O-]	ZINC000169722889	571559513	/nfs/dbraw/zinc/55/95/13/571559513.db2.gz	XCLJOQSZEAUSDT-UBUDTRSQSA-N	-1	0	667.759	6.311	10	0		KKAERM
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)[O-])ccc1O	ZINC000004654845	571687687	/nfs/dbraw/zinc/68/76/87/571687687.db2.gz	LKMQQQABIGIHGL-LAAQXVIISA-N	-1	0	546.836	11.232	10	0	endogenous,in-man	KKAERM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1C	ZINC000004732464	552473373	/nfs/dbraw/zinc/47/33/73/552473373.db2.gz	ABQXGXMCDYEPKH-VIFPVBQESA-N	-1	0	545.299	5.585	10	0		KKAERM
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)OC(C)(C)O1	ZINC000094303130	553695516	/nfs/dbraw/zinc/69/55/16/553695516.db2.gz	RNHHMVDCNAXMPY-CKTAWKFTSA-N	-1	0	774.839	5.463	10	0	in-vitro	KKAERM
COc1ccc(CCOC(c2ccccc2)(c2ccccc2)[C@H](Oc2nc(C)cc(C)n2)C(=O)[O-])cc1OC	ZINC000001488192	561676058	/nfs/dbraw/zinc/67/60/58/561676058.db2.gz	CLSJNXXMIVKULC-MUUNZHRXSA-N	-1	0	528.605	5.146	10	0	in-man	KKAERM
CNc1ccc2oc(C[C@@H]3O[C@@]4(CC[C@@H]3C)O[C@H]([C@@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-]	ZINC000003977774	561692034	/nfs/dbraw/zinc/69/20/34/561692034.db2.gz	HIYAVKIYRIFSCZ-IXDUQPDSSA-N	-1	0	523.630	5.530	10	0	in-vitro	KKAERM
O=C([O-])Cc1cc(Br)c(Oc2ccc(O)c(Oc3ccc(O)cc3)c2)c(Br)c1	ZINC000014969306	561750586	/nfs/dbraw/zinc/75/05/86/561750586.db2.gz	DFUILVXTAGCSOH-UHFFFAOYSA-N	-1	0	510.134	5.835	10	0		KKAERM
CC1(C)CC[C@]2(C(=O)NCC(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000028344471	561914579	/nfs/dbraw/zinc/91/45/79/561914579.db2.gz	FOBHBBTYJRZXOU-HLGZDHECSA-N	-1	0	513.763	6.350	10	0		KKAERM
Nc1c(I)cc(I)c(CCCCCCCCCCCC(=O)[O-])c1I	ZINC000029412909	562022170	/nfs/dbraw/zinc/02/21/70/562022170.db2.gz	AGHLEOVTUQSYOC-UHFFFAOYSA-N	-1	0	669.123	6.611	10	0		KKAERM
Cn1c2cc(/C=C/C(=O)[O-])ccc2nc1C1(NC(=O)c2ccc3c(c2)n(C)c(-c2ncc(Br)cn2)c3C2CCCC2)CCC1	ZINC000096928979	562802975	/nfs/dbraw/zinc/80/29/75/562802975.db2.gz	BMAIGAHXAJEULY-UKTHLTGXSA-N	-1	0	653.581	6.849	10	0	investigational	KKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000136251084	571449247	/nfs/dbraw/zinc/44/92/47/571449247.db2.gz	FEVUQLLYZLSRLB-PCQAOQQYSA-N	-1	0	618.855	8.030	10	0	biogenic	KKAERM
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(N4C(=O)c5ccc(Cl)cc5C4=O)c(C)c3)c21	ZINC000004732183	552473364	/nfs/dbraw/zinc/47/33/64/552473364.db2.gz	MAOAFUSCFXJQDX-UHFFFAOYSA-N	-1	0	602.894	5.311	10	0		KKAERM
O=C([O-])c1cc(NCCO[C@H]2c3ccsc3SCc3ccccc32)c2c(Cl)cc(Cl)cc2n1	ZINC000008385949	552991548	/nfs/dbraw/zinc/99/15/48/552991548.db2.gz	XSXFJAOUVZANKA-JOCHJYFZSA-N	-1	0	517.459	7.125	10	0		KKAERM
CC[C@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)[O-])[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C	ZINC000077301774	553661361	/nfs/dbraw/zinc/66/13/61/553661361.db2.gz	BBMULGJBVDDDNI-HIXBUEGPSA-N	-1	0	590.798	5.842	10	0	in-vitro	KKAERM
CC(C)(C)c1cc(SC(C)(C)Sc2cc(C(C)(C)C)c(OCCCC(=O)[O-])c(C(C)(C)C)c2)cc(C(C)(C)C)c1O	ZINC000003937468	561688761	/nfs/dbraw/zinc/68/87/61/561688761.db2.gz	YHFUPQNXMNMQAK-UHFFFAOYSA-N	-1	0	602.947	10.446	10	0	in-man	KKAERM
O=c1sc2ccccc2c([O-])c1[C@@H]1C[C@H](c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21	ZINC000043058485	554297093	/nfs/dbraw/zinc/29/70/93/554297093.db2.gz	JHELOZJAKXYVBE-YIXXDRMTSA-N	-1	0	539.494	8.259	10	0	in-man	KKAERM
COc1cc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cccc(NC(=O)c3ccc(C)c(OC)c3)c2)cc(OC)c1	ZINC000101644103	554814886	/nfs/dbraw/zinc/81/48/86/554814886.db2.gz	KEDAVYHDQWPBEY-UHFFFAOYSA-N	-1	0	599.669	5.761	10	0		KKAERM
O=C([O-])c1ccc2c(c1)nc(-c1ccc(O[C@H](c3ccccc3)c3cccnc3)cc1F)n2C1CCCCC1	ZINC000028572584	561940289	/nfs/dbraw/zinc/94/02/89/561940289.db2.gz	UVAXHKJNONGESN-SSEXGKCCSA-N	-1	0	521.592	7.609	10	0		KKAERM
O=C([O-])c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1	ZINC000049938352	562695205	/nfs/dbraw/zinc/69/52/05/562695205.db2.gz	NIBYCXOKANETJM-UHFFFAOYSA-N	-1	0	638.139	9.072	10	0		KKAERM
CC1(C)c2ccccc2[N+](CCCCCC(=O)[O-])=C1/C=C/C=C1/N(CCCCCC(=O)[O-])c2ccccc2C1(C)C	ZINC000113261443	571438553	/nfs/dbraw/zinc/43/85/53/571438553.db2.gz	NGNKQYJNRVVHKP-UHFFFAOYSA-O	-1	0	557.755	7.591	10	0		KKAERM
CC(C)(C)c1nc(-c2cccc([N-]S(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(Cl)n2)s1	ZINC000115297800	571443339	/nfs/dbraw/zinc/44/33/39/571443339.db2.gz	IOJHPWJJWDACRN-UHFFFAOYSA-N	-1	0	539.004	6.436	10	0		KKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	ZINC000299817432	572139131	/nfs/dbraw/zinc/13/91/31/572139131.db2.gz	BZORLJPADUHVJE-QWJGSOIZSA-N	-1	0	634.854	7.145	10	0		KKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	ZINC000299817431	572139159	/nfs/dbraw/zinc/13/91/59/572139159.db2.gz	BZORLJPADUHVJE-HOPLGHJQSA-N	-1	0	634.854	7.145	10	0		KKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C\c6ccc(O)cc6)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000299817475	572139165	/nfs/dbraw/zinc/13/91/65/572139165.db2.gz	FEVUQLLYZLSRLB-WQUSQSOUSA-N	-1	0	618.855	8.030	10	0		KKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	ZINC000299817434	572139232	/nfs/dbraw/zinc/13/92/32/572139232.db2.gz	BZORLJPADUHVJE-ZBXCYFFXSA-N	-1	0	634.854	7.145	10	0		KKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C\c6ccc(O)cc6)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000299817476	572139238	/nfs/dbraw/zinc/13/92/38/572139238.db2.gz	FEVUQLLYZLSRLB-ZEFCFJNUSA-N	-1	0	618.855	8.030	10	0		KKAERM
CC(=O)O[C@H]1C[C@H]([C@H](C)CC/C=C(\C)C(=O)[O-])[C@@]2(C)CC=C3C(=CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]34C)[C@]12C	ZINC000299817889	572140488	/nfs/dbraw/zinc/14/04/88/572140488.db2.gz	YCWGPALSXRBKTM-HVLHUNEDSA-N	-1	0	512.731	6.861	10	0		KKAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(Br)c2c(c1)OCCCO2	ZINC000303069050	572144041	/nfs/dbraw/zinc/14/40/41/572144041.db2.gz	MUHGVODBAAXOLD-QHCPKHFHSA-N	-1	0	524.367	5.275	10	0		KKAERM
COc1cc(C(=O)[O-])cc(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1O	ZINC000004096684	574410878	/nfs/dbraw/zinc/41/08/78/574410878.db2.gz	YSZSVGFMAJXGMQ-FRICUITQSA-N	-1	0	576.862	11.240	10	0	endogenous,in-man	KKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)/C=C/c6ccccc6)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1C	ZINC000252582036	291547649	/nfs/dbraw/zinc/54/76/49/291547649.db2.gz	ZIHCQBHZHMIWIB-IRFPJLTESA-N	-1	0	586.857	9.354	10	0		KKAERM
O=C([O-])[C@H](Cc1c[nH]c2cccc(Br)c12)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000002382516	552107701	/nfs/dbraw/zinc/10/77/01/552107701.db2.gz	OUMZDLOCSOPQHB-QHCPKHFHSA-N	-1	0	505.368	5.465	10	0		KKAERM
O=C([O-])c1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1	ZINC000006858017	552974528	/nfs/dbraw/zinc/97/45/28/552974528.db2.gz	HKJUOMPYMPXLFS-UHFFFAOYSA-N	-1	0	733.803	5.301	10	0	in-vitro	KKAERM
CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@@H](C2CCCCC2)C[C@H]1C(=O)[O-])C(C)C	ZINC000029342087	553844698	/nfs/dbraw/zinc/84/46/98/553844698.db2.gz	BIDNLKIUORFRQP-XJDVBLHRSA-N	-1	0	563.672	6.121	10	0	in-vitro	KKAERM
Cc1c(C(=O)[O-])nn(-c2ccc(C)cc2)c1Oc1ccc(NC(=O)c2ccc(F)c(C)c2)cc1S(=O)(=O)NC(C)C	ZINC000101917773	554850958	/nfs/dbraw/zinc/85/09/58/554850958.db2.gz	VADDLZSVENLULR-UHFFFAOYSA-N	-1	0	580.638	5.366	10	0		KKAERM
O=C([O-])c1ccc2c(c1)nc(-c1ccc(OC(c3cccnc3)c3cccnc3)cc1F)n2C1CCCCC1	ZINC000028572604	561940253	/nfs/dbraw/zinc/94/02/53/561940253.db2.gz	GUDDSFDGSKXACG-UHFFFAOYSA-N	-1	0	522.580	7.004	10	0		KKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(Cl)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000035967386	562045956	/nfs/dbraw/zinc/04/59/56/562045956.db2.gz	VVRRKSVMSIMNKI-CEDKKCENSA-N	-1	0	621.302	10.151	10	0		KKAERM
CC(/C=C/C[C@@H](C)/C=C(C)\C=C\[C@@H]1CC=CC(=O)O1)=C\[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)C/C(C)=C/C(=O)[O-]	ZINC000263589841	560036395	/nfs/dbraw/zinc/03/63/95/560036395.db2.gz	SGYKTDIJCLHSET-PNXCFSPBSA-N	-1	0	512.687	6.149	10	0		KKAERM
O=C([O-])c1ccc(NC(=O)CSc2nnc(Br)n2-c2ccc(C3CC3)c3ccccc32)c(Cl)c1	ZINC000043153061	562646447	/nfs/dbraw/zinc/64/64/47/562646447.db2.gz	MPNGLQDRSJNLPL-UHFFFAOYSA-N	-1	0	557.857	6.143	10	0		KKAERM
CC(C)(C)OC(=O)N1C[C@H](C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c2ccccc21	ZINC000104841110	571386888	/nfs/dbraw/zinc/38/68/88/571386888.db2.gz	LIFXOFSMECUJGF-SIBVEZHUSA-N	-1	0	528.605	5.907	10	0		KKAERM
CCCCOc1ccc2c(c1)Oc1cc(O[P@@](=O)([O-])O[C@@H]3[C@@H]4OC(C)(C)O[C@@H]4[C@@H](O[C@@H](C)OCC)[C@@H]4OC(C)(C)O[C@H]43)ccc1[C@@]21OC(=O)c2ccccc21	ZINC000150344925	571459594	/nfs/dbraw/zinc/45/95/94/571459594.db2.gz	BOWZSPNSTZPRNH-SYUSJRQNSA-N	-1	0	782.776	7.119	10	0	in-vitro	KKAERM
Cc1nc2c[nH]c(-c3ccc(OCCN(C(N)=S)c4c(O)ccc5c4Oc4cc(O)ccc4[C@@H]5c4ccccc4C(=O)[O-])cc3)cn-2c1=O	ZINC000150348203	571461108	/nfs/dbraw/zinc/46/11/08/571461108.db2.gz	SPMIAAJHMKLWHZ-HKBQPEDESA-N	-1	0	675.723	5.498	10	0		KKAERM
CC1(C)c2c(ccc3ccccc23)N(CCCCCC(=O)[O-])C1=CC=CC=CC1=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c2C1(C)C	ZINC000198756905	571569040	/nfs/dbraw/zinc/56/90/40/571569040.db2.gz	OHNKERIUPMLSIL-UHFFFAOYSA-O	-1	0	705.941	9.476	10	0		KKAERM
COc1cc(Br)c([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1OC	ZINC000226773233	572141204	/nfs/dbraw/zinc/14/12/04/572141204.db2.gz	OYQDRCBYBBUOPM-HSZRJFAPSA-N	-1	0	512.356	5.131	10	0		KKAERM
COc1ccc([C@@H]2SC[C@@H](C(=O)[O-])N2C(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1	ZINC000301319987	572143065	/nfs/dbraw/zinc/14/30/65/572143065.db2.gz	AAUQOBWLVFZAKI-QYDYLWNGSA-N	-1	0	604.725	5.684	10	0		KKAERM
COc1ccc([C@H]2SC[C@@H](C(=O)[O-])N2C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1	ZINC000301320021	572143592	/nfs/dbraw/zinc/14/35/92/572143592.db2.gz	JIWLZTLGRDXUMV-ODTVBPJYSA-N	-1	0	719.857	6.333	10	0		KKAERM
COc1ccc([C@@H]2SC[C@@H](C(=O)[O-])N2C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)c(OC)c1	ZINC000301320033	572143606	/nfs/dbraw/zinc/14/36/06/572143606.db2.gz	KJOLSVHHBAPPLH-DNCXPJJSSA-N	-1	0	590.698	5.294	10	0		KKAERM
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000301320141	572143660	/nfs/dbraw/zinc/14/36/60/572143660.db2.gz	OMSPHYGVMZPCJZ-OPPLUPLLSA-N	-1	0	765.949	5.240	10	0		KKAERM
COc1ccc([C@@H]2SC[C@@H](C(=O)[O-])N2C(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1	ZINC000301320018	572143679	/nfs/dbraw/zinc/14/36/79/572143679.db2.gz	JIWLZTLGRDXUMV-JGBIIJINSA-N	-1	0	719.857	6.333	10	0		KKAERM
COc1ccc([C@@H]2SC[C@@H](C(=O)[O-])N2C(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)c(OC)c1	ZINC000301320035	572143686	/nfs/dbraw/zinc/14/36/86/572143686.db2.gz	KJOLSVHHBAPPLH-ZFOGOZASSA-N	-1	0	590.698	5.294	10	0		KKAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(Br)c2c(c1)OCCCO2	ZINC000303069049	572143944	/nfs/dbraw/zinc/14/39/44/572143944.db2.gz	MUHGVODBAAXOLD-HSZRJFAPSA-N	-1	0	524.367	5.275	10	0		KKAERM
O=C([O-])C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(I)c1	ZINC000309956610	572145642	/nfs/dbraw/zinc/14/56/42/572145642.db2.gz	SKTSPSIMLVUKHC-QFIPXVFZSA-N	-1	0	513.331	5.346	10	0		KKAERM
C/C=C(/C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)[O-]	ZINC000042835006	291883997	/nfs/dbraw/zinc/88/39/97/291883997.db2.gz	KCLIRHUTOPOHKJ-LSZVMECJSA-N	-1	0	552.796	7.930	10	0	biogenic,in-vitro	KKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000100158490	291914147	/nfs/dbraw/zinc/91/41/47/291914147.db2.gz	KWLOAKAXMOYBRK-DBNVPYPFSA-N	-1	0	618.855	8.174	10	0	biogenic	KKAERM
O=C([O-])[C@H](CCc1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000072131343	553642872	/nfs/dbraw/zinc/64/28/72/553642872.db2.gz	ZEKQMTMRKGEVMF-LHEWISCISA-N	-1	0	633.748	7.648	10	0	in-vitro	KKAERM
CC(=O)O[C@H]1C[C@H]([C@H](C)CC/C=C(\C)C(=O)[O-])[C@@]2(C)CC=C3C(=CC[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@]12C	ZINC000085586087	553684432	/nfs/dbraw/zinc/68/44/32/553684432.db2.gz	JVABUELIHJXLKP-JBOPJBCTSA-N	-1	0	510.715	7.070	10	0	biogenic	KKAERM
C[C@H](OC(C)(C)C)[C@@H](NC(=O)[C@@H](CSC(C)(C)C)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000095725675	553710652	/nfs/dbraw/zinc/71/06/52/553710652.db2.gz	GEJDDKKREWRNIT-NHHGYAMHSA-N	-1	0	741.948	5.805	10	0		KKAERM
O=C(Nc1ccc(C(=O)c2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1[O-]	ZINC000004217431	561694584	/nfs/dbraw/zinc/69/45/84/561694584.db2.gz	IYOGQJKSVBNXBF-UHFFFAOYSA-N	-1	0	638.026	6.392	10	0	in-man	KKAERM
COc1ccc(-c2cc(=O)c3c(O)cc([O-])c(-c4c(O)cc(O)c5c4O[C@@H](c4ccc(OC)cc4)CC5=O)c3o2)cc1	ZINC000100058876	554197573	/nfs/dbraw/zinc/19/75/73/554197573.db2.gz	MNFIIEGQHGJRRD-AREMUKBSSA-N	-1	0	568.534	5.673	10	0		KKAERM
CC(C)C[C@H](NC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)[O-]	ZINC000028334380	561913060	/nfs/dbraw/zinc/91/30/60/561913060.db2.gz	UTLXWZDTYYCZOK-WUPPZROKSA-N	-1	0	569.871	7.765	10	0		KKAERM
CCCC1=C(C(=O)OCC)[C@@H](c2c(OC)ccc3ccccc32)n2c(=O)/c(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)sc2=N1	ZINC000103531349	555431576	/nfs/dbraw/zinc/43/15/76/555431576.db2.gz	QPULJCRQLTUXDT-URFJJRPFSA-N	-1	0	622.699	5.699	10	0		KKAERM
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	ZINC000103531276	555431612	/nfs/dbraw/zinc/43/16/12/555431612.db2.gz	NQHLLXSOZSZOJZ-KEBLUXQBSA-N	-1	0	611.075	5.547	10	0		KKAERM
CC1(C)CC[C@]2(C(=O)OCC(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000035570532	562045213	/nfs/dbraw/zinc/04/52/13/562045213.db2.gz	PWSMDEUHKJXBGS-HLGZDHECSA-N	-1	0	514.747	6.777	10	0		KKAERM
Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)[O-]	ZINC000037866918	562062351	/nfs/dbraw/zinc/06/23/51/562062351.db2.gz	ZKICTBITKAPJOB-UHFFFAOYSA-N	-1	0	560.490	8.409	10	0		KKAERM
CC(/C=C/C[C@@H](C)/C=C(C)\C=C\[C@H]1CC=CC(=O)O1)=C\[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)C/C(C)=C/C(=O)[O-]	ZINC000263589840	560036371	/nfs/dbraw/zinc/03/63/71/560036371.db2.gz	SGYKTDIJCLHSET-MALFMIPGSA-N	-1	0	512.687	6.149	10	0		KKAERM
CC(=O)Oc1cc2c(c(C)c1OC(C)=O)CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]12C	ZINC000004165414	560197195	/nfs/dbraw/zinc/19/71/95/560197195.db2.gz	SAOOBRUHTPONGX-CDKFMWKUSA-N	-1	0	536.709	7.083	10	0	in-vitro	KKAERM
CN(C)C(=O)CCS[C@@H](SCCC(=O)[O-])c1cccc(/C=C\c2ccc3ccc(Cl)cc3n2)c1	ZINC000011616769	560211480	/nfs/dbraw/zinc/21/14/80/560211480.db2.gz	AXUZQJFHDNNPFG-IWXFHNBWSA-N	-1	0	515.100	6.477	10	0	in-vitro	KKAERM
[O-]c1c(Br)c(Br)c(Br)cc1Oc1ccc(Br)cc1Br	ZINC000044386786	562655999	/nfs/dbraw/zinc/65/59/99/562655999.db2.gz	FSIJSYKTNOYMTQ-UHFFFAOYSA-N	-1	0	580.690	6.997	10	0	in-vivo	KKAERM
[O-]c1c(Br)cc(Br)c(Br)c1Oc1ccc(Br)cc1Br	ZINC000095606620	562782251	/nfs/dbraw/zinc/78/22/51/562782251.db2.gz	FAGFPLJEMPQMRV-UHFFFAOYSA-N	-1	0	580.690	6.997	10	0	in-vivo	KKAERM
Cc1nc2c[nH]c(-c3ccc(OCCN(C(N)=S)c4c(O)ccc5c4Oc4cc(O)ccc4[C@H]5c4ccccc4C(=O)[O-])cc3)cn-2c1=O	ZINC000150348205	571461147	/nfs/dbraw/zinc/46/11/47/571461147.db2.gz	SPMIAAJHMKLWHZ-WJOKGBTCSA-N	-1	0	675.723	5.498	10	0		KKAERM
CC(C)=CCC[C@@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(\CO)C(=O)[O-])C4=O)C3=O	ZINC000224959820	571633915	/nfs/dbraw/zinc/63/39/15/571633915.db2.gz	MNNVIONVHRRQPF-ODMLHPIJSA-N	-1	0	644.761	6.212	10	0	biogenic	KKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C\c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	ZINC000299817433	572139123	/nfs/dbraw/zinc/13/91/23/572139123.db2.gz	BZORLJPADUHVJE-WBTQVQNASA-N	-1	0	634.854	7.145	10	0		KKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C\c6ccc(O)cc6)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	ZINC000255201314	291547760	/nfs/dbraw/zinc/54/77/60/291547760.db2.gz	BZORLJPADUHVJE-RZYGNFHNSA-N	-1	0	634.854	7.145	10	0		KKAERM
COc1ccc(OC(=O)N(CC(=O)[O-])[C@@H](C)c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1	ZINC000003935841	552423086	/nfs/dbraw/zinc/42/30/86/552423086.db2.gz	CUADMYMMZWFUCY-FQEVSTJZSA-N	-1	0	530.577	5.927	10	0	in-man	KKAERM
O=C([O-])c1cc(N2C(=O)c3ccc(-c4nc5ccccc5c(=O)o4)cc3C2=O)cc(N2C(=O)c3ccc(-c4nc5ccccc5c(=O)o4)cc3C2=O)c1	ZINC000004066127	552432436	/nfs/dbraw/zinc/43/24/36/552432436.db2.gz	HDHMHWGEJIAHRL-UHFFFAOYSA-N	-1	0	702.591	5.323	10	0		KKAERM
COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5ccc(-c6cc(C(=O)[O-])ccc6Cl)o5)c(=O)n42)c2ccccc2CC3)cc1OC	ZINC000008751390	553135423	/nfs/dbraw/zinc/13/54/23/553135423.db2.gz	QZMRMKLHPFYGGX-IVQFASICSA-N	-1	0	625.102	5.948	10	0		KKAERM
COc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	ZINC000072132764	553644043	/nfs/dbraw/zinc/64/40/43/553644043.db2.gz	ZNEXASATSUWRGN-UHFFFAOYSA-N	-1	0	668.757	7.952	10	0	in-vitro	KKAERM
COc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(-c3c(=O)cc([O-])c4c(O)cc(-c5ccc(O)cc5)oc3-4)c1)CC2=O	ZINC000085570811	553684199	/nfs/dbraw/zinc/68/41/99/553684199.db2.gz	FADCDEPVRJSRTJ-MHZLTWQESA-N	-1	0	568.534	5.673	10	0	biogenic	KKAERM
Cc1cc(Oc2ccc(Cl)cc2NC(=O)Nc2cccc(C(F)(F)F)c2)cc(S(=O)(=O)[O-])c1Cl	ZINC000001555849	561677671	/nfs/dbraw/zinc/67/76/71/561677671.db2.gz	HOXXPVIMYCPSKY-UHFFFAOYSA-N	-1	0	535.327	7.004	10	0		KKAERM
CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3cc(NC(=O)CCCC)c(C)nc32)cc1	ZINC000003980939	561692348	/nfs/dbraw/zinc/69/23/48/561692348.db2.gz	WBIXDQUYJJTNNI-UHFFFAOYSA-N	-1	0	633.815	7.141	10	0		KKAERM
O=c1sc2ccccc2c([O-])c1[C@@H]1C[C@@H](c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21	ZINC000043058484	554297147	/nfs/dbraw/zinc/29/71/47/554297147.db2.gz	JHELOZJAKXYVBE-WNCULLNHSA-N	-1	0	539.494	8.259	10	0	in-man	KKAERM
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	ZINC000103531311	555431601	/nfs/dbraw/zinc/43/16/01/555431601.db2.gz	HOQXGJBILRUAFP-QYJHSCKRSA-N	-1	0	618.711	6.017	10	0		KKAERM
O=C([O-])c1ccc2c(c1)nc(-c1ccc(O[C@@H](c3ccccc3)c3cccnc3)cc1F)n2C1CCCCC1	ZINC000028572583	561940268	/nfs/dbraw/zinc/94/02/68/561940268.db2.gz	UVAXHKJNONGESN-PMERELPUSA-N	-1	0	521.592	7.609	10	0		KKAERM
CC(/C=C/C[C@@H](C)/C=C(C)\C=C\[C@@H]1CC=CC(=O)O1)=C\[C@H](C)C(=O)[C@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)[O-]	ZINC000263589842	560036391	/nfs/dbraw/zinc/03/63/91/560036391.db2.gz	SGYKTDIJCLHSET-ZIJYMBFVSA-N	-1	0	512.687	6.149	10	0		KKAERM
COc1cc(OC)c2cc3c(c(-c4ccc5cc6c(c(O)c5c4O)C(=O)C[C@](C)(O)C6)c2c1)C[C@H](C)O[C@H]3C	ZINC000004098440	560195680	/nfs/dbraw/zinc/19/56/80/560195680.db2.gz	XFQXBYAOHZIDSQ-HEEZTVGHSA-N	-1	0	528.601	5.991	10	0	in-vitro	KKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000137986274	571450784	/nfs/dbraw/zinc/45/07/84/571450784.db2.gz	PSKOYUFGDWKJBO-CEDKKCENSA-N	-1	0	602.856	9.204	10	0	biogenic	KKAERM
O=C([O-])[C@@H](CC(=O)c1ccccc1NC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000150351194	571462156	/nfs/dbraw/zinc/46/21/56/571462156.db2.gz	PKBRJSWAIFTNQE-PSXMRANNSA-N	-1	0	652.703	7.612	10	0		KKAERM
O=C([O-])[C@H](CC(=O)c1ccccc1NC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000150351191	571462166	/nfs/dbraw/zinc/46/21/66/571462166.db2.gz	PKBRJSWAIFTNQE-BHVANESWSA-N	-1	0	652.703	7.612	10	0		KKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]6OC(C)(C)O[C@H]6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	ZINC000095911461	291983797	/nfs/dbraw/zinc/98/37/97/291983797.db2.gz	UKGZFGGRLJUNFM-LIOKCZDNSA-N	-1	0	528.774	6.974	10	0	biogenic,in-vitro	KKAERM
Cc1ccccc1NC(=O)Nc1ccc(CN2C(=O)N([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])c3ccccc3)C(=O)C2(C)C)cc1	ZINC000003941188	552423305	/nfs/dbraw/zinc/42/33/05/552423305.db2.gz	OPZVCXYTOHAOHN-VMPREFPWSA-N	-1	0	627.742	5.929	10	0		KKAERM
COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(-c6cc(C(=O)[O-])ccc6Cl)o5)c(=O)n42)c2ccccc2CC3)cc1OC	ZINC000008751383	553135449	/nfs/dbraw/zinc/13/54/49/553135449.db2.gz	QZMRMKLHPFYGGX-SELCLYCASA-N	-1	0	625.102	5.948	10	0		KKAERM
CC(C)(O)c1cc(O)ccc1CC[C@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1	ZINC000072131403	553642791	/nfs/dbraw/zinc/64/27/91/553642791.db2.gz	OUCJSWWLSUSPOP-OXCISUODSA-N	-1	0	602.196	8.654	10	0	in-vitro	KKAERM
O=c1cc(OCc2ccccc2)cc2oc(-c3ccc4c(c3)OC(c3ccccc3)(c3ccccc3)O4)cc([O-])c1-2	ZINC000077272776	553657007	/nfs/dbraw/zinc/65/70/07/553657007.db2.gz	KVJGSZHIKBPNQM-UHFFFAOYSA-N	-1	0	540.571	7.417	10	0	in-vitro	KKAERM
CCN1c2ccc(S(=O)(=O)[O-])cc2C(C)(C)/C1=C\C=C/C=C\C1=[N+](CC)c2ccc(S(=O)(=O)[O-])cc2C1(C)C	ZINC000082203863	553676291	/nfs/dbraw/zinc/67/62/91/553676291.db2.gz	LDXCYWJNJRNGHI-UHFFFAOYSA-O	-1	0	571.741	5.390	10	0		KKAERM
C[C@@H](OC(C)(C)C)[C@H](NC(=O)[C@@H](CSC(C)(C)C)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000095725674	553710600	/nfs/dbraw/zinc/71/06/00/553710600.db2.gz	GEJDDKKREWRNIT-XOBJRXFGSA-N	-1	0	741.948	5.805	10	0		KKAERM
CNc1ccc2oc(C[C@@H]3O[C@@]4(CC[C@@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-]	ZINC000004099074	561693904	/nfs/dbraw/zinc/69/39/04/561693904.db2.gz	HIYAVKIYRIFSCZ-XDFDWHQBSA-N	-1	0	523.630	5.530	10	0	in-vitro	KKAERM
CNc1ccc2oc(C[C@H]3O[C@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-]	ZINC000008036035	561704955	/nfs/dbraw/zinc/70/49/55/561704955.db2.gz	HIYAVKIYRIFSCZ-SYDJOXEGSA-N	-1	0	523.630	5.530	10	0		KKAERM
COC(=O)CCS[C@@H](SCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1	ZINC000034348839	553981140	/nfs/dbraw/zinc/98/11/40/553981140.db2.gz	FUNFCFISWSRFDG-DSCGJTOLSA-N	-1	0	502.057	6.561	10	0	in-vitro	KKAERM
COc1ccc(-c2cc(=O)c3c(O)cc([O-])c(-c4c(O)cc(O)c5c4O[C@H](c4ccc(OC)cc4)CC5=O)c3o2)cc1	ZINC000100058875	554197565	/nfs/dbraw/zinc/19/75/65/554197565.db2.gz	MNFIIEGQHGJRRD-SANMLTNESA-N	-1	0	568.534	5.673	10	0		KKAERM
COc1ccc(/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3Cl)cc2)c(C(=O)[O-])c1OC	ZINC000048573590	554322944	/nfs/dbraw/zinc/32/29/44/554322944.db2.gz	JQODPOQDAHOQHM-KKMKTNMSSA-N	-1	0	503.338	5.052	10	0		KKAERM
CO[C@H](CC(=O)[O-])C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C	ZINC000059614202	554413046	/nfs/dbraw/zinc/41/30/46/554413046.db2.gz	WXRUMNYOLOVRFD-IZLXSDGUSA-N	-1	0	572.677	6.968	10	0	in-vitro	KKAERM
CCCCOC(=O)[N-]S(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c2nc(C)cc3C)cc1	ZINC000029328820	562013635	/nfs/dbraw/zinc/01/36/35/562013635.db2.gz	GABMQILPAPONQS-UHFFFAOYSA-N	-1	0	576.763	6.739	10	0	in-vivo	KKAERM
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)[O-])CC[C@]23C)C(C)(C)[C@H]1O	ZINC000043569800	562649910	/nfs/dbraw/zinc/64/99/10/562649910.db2.gz	GJRGKZWNIQVOIY-FXZBVTQXSA-N	-1	0	514.747	6.631	10	0		KKAERM
C[C@H](C[C@](O)(CC(=O)[O-])[C@H]1OC1(C)C)C1=C2C[C@H](O)[C@@H]3[C@H](CC[C@H]4C(C)(C)C(=O)CC[C@@]43C)[C@@]2(C)CC1	ZINC000084403319	562742998	/nfs/dbraw/zinc/74/29/98/562742998.db2.gz	CPYFCYMXHGAZTF-LBYHYINDSA-N	-1	0	516.719	5.295	10	0		KKAERM
CC(C)(C)OC(=O)N1C[C@@H](C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c2ccccc21	ZINC000104841116	571386910	/nfs/dbraw/zinc/38/69/10/571386910.db2.gz	LIFXOFSMECUJGF-BCHFMIIMSA-N	-1	0	528.605	5.907	10	0		KKAERM
CC(=O)O[C@H]1[C@H](O)C[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C	ZINC000035570667	291907032	/nfs/dbraw/zinc/90/70/32/291907032.db2.gz	SFIVNCSFGSWUOR-HGMNIKJWSA-N	-1	0	514.747	6.775	10	0	biogenic	KKAERM
CCCc1nc2ccc(-c3nc4ccccc4n3C)c(C)c2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1	ZINC000071973918	553639855	/nfs/dbraw/zinc/63/98/55/553639855.db2.gz	QZVGWKCTCDWSJU-UHFFFAOYSA-N	-1	0	514.629	7.264	10	0	in-vitro	KKAERM
CC(C)(O)c1ccccc1CC[C@@H](c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)[S@@](=O)CC1(CC(=O)[O-])CC1	ZINC000072132262	553643414	/nfs/dbraw/zinc/64/34/14/553643414.db2.gz	QFTNWCBEAVHLQA-HVXVBUOPSA-N	-1	0	602.196	7.964	10	0	in-vitro	KKAERM
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)CC(=O)CC(=O)[O-]	ZINC000077312093	553663421	/nfs/dbraw/zinc/66/34/21/553663421.db2.gz	JVFCMPKBFPIOON-SANMLTNESA-N	-1	0	556.634	6.522	10	0	in-vitro	KKAERM
C[C@@H](OC(C)(C)C)[C@@H](NC(=O)[C@@H](CSC(C)(C)C)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000095725676	553710640	/nfs/dbraw/zinc/71/06/40/553710640.db2.gz	GEJDDKKREWRNIT-DUJJNNFHSA-N	-1	0	741.948	5.805	10	0		KKAERM
COc1ccc(-c2cc(=O)c3c(O)cc([O-])c(-c4cc([C@@H]5CC(=O)c6c(O)cc(O)cc6O5)ccc4OC)c3o2)cc1	ZINC000096085409	553723844	/nfs/dbraw/zinc/72/38/44/553723844.db2.gz	DAZOCAXXKGNMBF-MHZLTWQESA-N	-1	0	568.534	5.673	10	0	biogenic,in-vitro	KKAERM
COc1cc(-c2nc(NC(=O)c3cc4cc(C)cc(C)c4n3CC(=O)[O-])sc2CCC2CCCCC2)c(OC)cc1Cl	ZINC000003941149	561689286	/nfs/dbraw/zinc/68/92/86/561689286.db2.gz	NFDFTMICKVDYLQ-UHFFFAOYSA-N	-1	0	610.176	7.902	10	0	investigational	KKAERM
CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NCC(=O)[O-])c3ccccc3)cc2S(=O)(=O)C1	ZINC000003976764	561692062	/nfs/dbraw/zinc/69/20/62/561692062.db2.gz	XFLQIRAKKLNXRQ-UUWRZZSWSA-N	-1	0	695.904	6.138	10	0	investigational	KKAERM
CCCc1c(OCCCOc2ccc3ccn(CC(=O)[O-])c3c2)ccc2cc(C(=O)c3ccccc3)ccc21	ZINC000013681522	561724657	/nfs/dbraw/zinc/72/46/57/561724657.db2.gz	PMPUMRAPFFYFRW-UHFFFAOYSA-N	-1	0	521.613	6.911	10	0		KKAERM
CC(C)C/C=C/[C@@H](C)[C@@H]1CC[C@@H]2/C(=C/[C@@H]3C4=C(CC[C@H](OC(C)(C)C(=O)[O-])C4)Cn4c(=O)n(-c5ccccc5)c(=O)n43)CCC[C@@]21C	ZINC000100030975	554185400	/nfs/dbraw/zinc/18/54/00/554185400.db2.gz	PZKGLTOUKKCZGJ-MQJHKQICSA-N	-1	0	643.869	7.466	10	0		KKAERM
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	ZINC000103531284	555431528	/nfs/dbraw/zinc/43/15/28/555431528.db2.gz	NQHLLXSOZSZOJZ-FJSZTYFPSA-N	-1	0	611.075	5.547	10	0		KKAERM
Cc1cc2c(CCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C(C)C)noc2cc1OCC(=O)[O-]	ZINC000033974001	562037841	/nfs/dbraw/zinc/03/78/41/562037841.db2.gz	WWKYLBGQYALEDL-UHFFFAOYSA-N	-1	0	504.530	6.651	10	0	in-man	KKAERM
CC1(C)CC[C@]2(C(=O)OCCCC(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000035570557	562045235	/nfs/dbraw/zinc/04/52/35/562045235.db2.gz	YHNBTCXZHZSNSH-VBIFBOFQSA-N	-1	0	542.801	7.557	10	0		KKAERM
O=C([O-])CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1	ZINC000058626603	562701140	/nfs/dbraw/zinc/70/11/40/562701140.db2.gz	WLLKRNCIQXOQHG-YXQOSMAKSA-N	-1	0	706.861	9.202	10	0	in-vivo	KKAERM
O=C(Nc1ccc(C(F)(F)F)cc1)N1CCc2cc(S(=O)(=O)Nc3ccc(F)cc3F)cc(N3CCCC3=O)c21	ZINC000473135662	562900842	/nfs/dbraw/zinc/90/08/42/562900842.db2.gz	RGDHGNPUKLLPLT-UHFFFAOYSA-N	-1	0	580.535	5.506	10	0		KKAERM
C[C@H]1OC(C)(C)N(C(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(=O)[O-]	ZINC000150339398	571457398	/nfs/dbraw/zinc/45/73/98/571457398.db2.gz	JQTGZPUCAULNOC-QZNHJORUSA-N	-1	0	751.880	7.219	10	0		KKAERM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000150340270	571457714	/nfs/dbraw/zinc/45/77/14/571457714.db2.gz	NBIMJBHFEMUEHZ-ZJKZPDEISA-N	-1	0	673.851	5.075	10	0		KKAERM
CC1(C)c2c(ccc3ccccc23)[N+](CCCCCC(=O)[O-])=C1/C=C/C=C/C=C/C=C1/N(CCCCCC(=O)[O-])c2ccc3ccccc3c2C1(C)C	ZINC000162726703	571532571	/nfs/dbraw/zinc/53/25/71/571532571.db2.gz	KGXPSNAKQYMWOO-UHFFFAOYSA-O	-1	0	709.951	11.010	10	0		KKAERM
CC1(C)c2ccccc2N(CCCCCC(=O)[O-])C1=CC=CC=CC1=[N+](CCCCS(=O)(=O)[O-])c2ccccc2C1(C)C	ZINC000201855078	571569246	/nfs/dbraw/zinc/56/92/46/571569246.db2.gz	DLAZDWJBELMOFD-UHFFFAOYSA-O	-1	0	605.821	7.170	10	0		KKAERM
O=C([O-])C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(I)c1	ZINC000309956609	572145370	/nfs/dbraw/zinc/14/53/70/572145370.db2.gz	SKTSPSIMLVUKHC-JOCHJYFZSA-N	-1	0	513.331	5.346	10	0		KKAERM
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC[C@@H](O)/C=C/C(=O)[O-]	ZINC000008552321	717106861	/nfs/dbraw/zinc/10/68/61/717106861.db2.gz	URBBRAZIPCKXJD-NLQKCTCISA-O	-1	0	666.810	5.935	10	0	in-vitro	KKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000085648394	290714813	/nfs/dbraw/zinc/71/48/13/290714813.db2.gz	FEVUQLLYZLSRLB-LVJOXFNASA-N	-1	0	618.855	8.030	10	0	biogenic	KKAERM
C/C=C(/C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@H]4[C@@](C)(CC[C@H]5C(C)(C)[C@]6(O)CC[C@@]54CO6)[C@]3(C)CC[C@@]12C(=O)[O-]	ZINC000026270056	291883970	/nfs/dbraw/zinc/88/39/70/291883970.db2.gz	RSKOPEQHBSFOLQ-OTHZFUNLSA-N	-1	0	568.795	7.060	10	0	biogenic,in-vitro	KKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C\c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000238766913	291914163	/nfs/dbraw/zinc/91/41/63/291914163.db2.gz	KWLOAKAXMOYBRK-JHXZZHGESA-N	-1	0	618.855	8.174	10	0		KKAERM
Cc1nn(C)c(C)c1NC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000001024017	551597591	/nfs/dbraw/zinc/59/75/91/551597591.db2.gz	SXCBETUPOWOWEC-UHFFFAOYSA-N	-1	0	520.455	5.128	10	0		KKAERM
CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@@H]1C(=O)[O-])C(C)C	ZINC000003830873	552419115	/nfs/dbraw/zinc/41/91/15/552419115.db2.gz	BIDNLKIUORFRQP-VBOUGRIUSA-N	-1	0	563.672	6.121	10	0	in-vitro	KKAERM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2ccc(OCc3ccccc3)cc2)C[C@@H]1C	ZINC000004732424	552473432	/nfs/dbraw/zinc/47/34/32/552473432.db2.gz	OKXJUTZTQZRERY-INIZCTEOSA-N	-1	0	515.429	5.126	10	0		KKAERM
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(Cl)c(C(F)(F)F)c3)c21	ZINC000004758050	552476120	/nfs/dbraw/zinc/47/61/20/552476120.db2.gz	RANDWRQVEICDPC-UHFFFAOYSA-N	-1	0	511.747	5.221	10	0		KKAERM
O=C([O-])[C@@H](Cc1cncn1C(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000071788088	553637528	/nfs/dbraw/zinc/63/75/28/553637528.db2.gz	VJBXUGYYLYMVLF-MGBGTMOVSA-N	-1	0	599.643	6.215	10	0		KKAERM
CC(C)(O)c1ccccc1CC[C@@H](c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)[S@](=O)CC1(CC(=O)[O-])CC1	ZINC000072132263	553643450	/nfs/dbraw/zinc/64/34/50/553643450.db2.gz	QFTNWCBEAVHLQA-NATGGWFFSA-N	-1	0	602.196	7.964	10	0	in-vitro	KKAERM
CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	ZINC000072132769	553643922	/nfs/dbraw/zinc/64/39/22/553643922.db2.gz	AHDSLQVVTUMWQS-UHFFFAOYSA-N	-1	0	679.224	8.786	10	0	in-vitro	KKAERM
CC(C)(O)c1ccccc1CC[C@@H](SCC1([C@H](O)C(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1	ZINC000077300755	553660559	/nfs/dbraw/zinc/66/05/59/553660559.db2.gz	QFJAHHNMKTWTGZ-IVQLKPQISA-N	-1	0	602.196	7.919	10	0	in-vitro	KKAERM
O=C([O-])COC1(c2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)nc3)cc2F)CCC1	ZINC000087493429	553693178	/nfs/dbraw/zinc/69/31/78/553693178.db2.gz	HAIOLVJDNAAOSS-UHFFFAOYSA-N	-1	0	503.452	6.031	10	0		KKAERM
Cc1sc2c(c1C)c(-c1cc(C)c(O[C@H](Cc3ccccc3)C(=O)[O-])c(C)c1)c1ccccc1c2Br	ZINC000001547338	561677318	/nfs/dbraw/zinc/67/73/18/561677318.db2.gz	FONCZICQWCUXEB-RUZDIDTESA-N	-1	0	559.525	8.792	10	0	investigational	KKAERM
CNc1ccc2oc(C[C@@H]3O[C@]4(CC[C@@H]3C)O[C@H]([C@@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-]	ZINC000003977773	561692032	/nfs/dbraw/zinc/69/20/32/561692032.db2.gz	HIYAVKIYRIFSCZ-GSBFSBDOSA-N	-1	0	523.630	5.530	10	0	in-vitro	KKAERM
COC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)[O-]	ZINC000049748569	554324942	/nfs/dbraw/zinc/32/49/42/554324942.db2.gz	KEGOAFNIGUBYHZ-SANMLTNESA-N	-1	0	500.551	5.166	10	0	in-vivo	KKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000049898685	554326894	/nfs/dbraw/zinc/32/68/94/554326894.db2.gz	FEVUQLLYZLSRLB-SVRRIJHPSA-N	-1	0	618.855	8.030	10	0	biogenic,in-vitro	KKAERM
C[C@@H](C(=O)[O-])c1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1	ZINC000027633286	561874111	/nfs/dbraw/zinc/87/41/11/561874111.db2.gz	LEISBWPHJMCNNG-SSDOTTSWSA-N	-1	0	635.961	5.186	10	0		KKAERM
CCCCOc1ccc2c(c1)Oc1cc(O[P@@](=O)([O-])O[C@@H]3[C@@H]4OC(C)(C)O[C@@H]4[C@@H](O[C@@H](C)OCC)[C@@H]4OC(C)(C)O[C@H]43)ccc1[C@]21OC(=O)c2ccccc21	ZINC000150344924	571459617	/nfs/dbraw/zinc/45/96/17/571459617.db2.gz	BOWZSPNSTZPRNH-YSXPMUQKSA-N	-1	0	782.776	7.119	10	0	in-vitro	KKAERM
CCC(C)(CC)c1nc(-c2cccc([N-]S(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(Cl)n2)s1	ZINC000261507551	572112693	/nfs/dbraw/zinc/11/26/93/572112693.db2.gz	JTEQGDBOOALUCQ-UHFFFAOYSA-N	-1	0	567.058	7.216	10	0		KKAERM
O=C([O-])CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1	ZINC000004217553	552450342	/nfs/dbraw/zinc/45/03/42/552450342.db2.gz	VRORTNGXAKZJML-UHFFFAOYSA-N	-1	0	635.961	5.016	10	0	in-man	KKAERM
COCOC[C@@](C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1	ZINC000072131529	553643188	/nfs/dbraw/zinc/64/31/88/553643188.db2.gz	GDWHPGYYQWDPST-YMVLKPOISA-N	-1	0	646.249	8.549	10	0	in-vitro	KKAERM
CC(C)(O)c1ccccc1CC[C@@H](SCC(C)(C)CC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1	ZINC000026732938	553821012	/nfs/dbraw/zinc/82/10/12/553821012.db2.gz	AQCSHUUQIJHHLI-FQUAKNSKSA-N	-1	0	588.213	9.194	10	0	in-vitro	KKAERM
CC(C)(Oc1ccc(CCCN(CCc2c(F)cccc2Cl)C(=O)Nc2cccc(Cl)c2Cl)cc1)C(=O)[O-]	ZINC000003870758	561684260	/nfs/dbraw/zinc/68/42/60/561684260.db2.gz	YMWJDWJXIXITMD-UHFFFAOYSA-N	-1	0	581.899	7.737	10	0	in-vitro	KKAERM
Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)[O-])CC[C@](C)(CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)O2	ZINC000011616272	561709765	/nfs/dbraw/zinc/70/97/65/561709765.db2.gz	IELOKBJPULMYRW-CBUPUIKESA-N	-1	0	530.790	8.905	10	0	endogenous,in-man	KKAERM
O=C([O-])Cc1ccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c3cccc4C(F)(F)F)c2)cc1	ZINC000014972488	561751494	/nfs/dbraw/zinc/75/14/94/561751494.db2.gz	VXHRQVMQVYQGQG-UHFFFAOYSA-N	-1	0	527.542	7.718	10	0	in-vivo	KKAERM
Cc1c2occ(-c3ccc(Cl)cc3)c2cc2c(C)c(CC(=O)N[C@@H](C(=O)[O-])c3ccccc3)c(=O)oc12	ZINC000015955568	561753607	/nfs/dbraw/zinc/75/36/07/561753607.db2.gz	JNLBYUNHBLDKLE-RUZDIDTESA-N	-1	0	515.949	5.961	10	0		KKAERM
Cc1ccc(N2CCCN(Cc3cccc(OC(F)(F)F)c3)C2=O)c([N-]S(=O)(=O)c2ccc(Cl)cc2)c1	ZINC000103069342	555249904	/nfs/dbraw/zinc/24/99/04/555249904.db2.gz	LCDRMDKVUPHYKM-UHFFFAOYSA-N	-1	0	553.990	6.180	10	0		KKAERM
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	ZINC000103531298	555431613	/nfs/dbraw/zinc/43/16/13/555431613.db2.gz	VMPJZQFUSIEVBS-QYJHSCKRSA-N	-1	0	618.711	6.017	10	0		KKAERM
CC1=C2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)[O-])CC[C@@H]1C	ZINC000008234237	560207823	/nfs/dbraw/zinc/20/78/23/560207823.db2.gz	FHYVXROQJGJCKH-GBYWDZGLSA-N	-1	0	586.810	5.617	10	0	biogenic,in-vitro	KKAERM
COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4cccc(C(=O)[O-])c4)c3)cn3ccnc23)cc1OC	ZINC000145514653	562837275	/nfs/dbraw/zinc/83/72/75/562837275.db2.gz	XKHQQYBVASUNGW-UHFFFAOYSA-N	-1	0	509.522	5.108	10	0		KKAERM
COc1ccccc1N1CCN(C(=O)/C=C/c2noc(-c3cc(Cl)c([O-])cc3O)c2-c2ccc(O)cc2)CC1	ZINC000299839340	562888159	/nfs/dbraw/zinc/88/81/59/562888159.db2.gz	SICRPGFNFVPIKM-ZHACJKMWSA-N	-1	0	547.995	5.149	10	0		KKAERM
C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3)C(=O)[O-]	ZINC000299817870	572140022	/nfs/dbraw/zinc/14/00/22/572140022.db2.gz	XRXBNTYHQXKSAO-JUTLQSQMSA-N	-1	0	500.676	5.161	10	0		KKAERM
COc1cc(Br)c([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1OC	ZINC000226773239	572141408	/nfs/dbraw/zinc/14/14/08/572141408.db2.gz	OYQDRCBYBBUOPM-QHCPKHFHSA-N	-1	0	512.356	5.131	10	0		KKAERM
O=C([O-])CCCc1ccc([C@H](CCCC(F)(F)C(F)(F)F)NS(=O)(=O)c2ccc(F)cc2)cc1	ZINC000003920910	552422307	/nfs/dbraw/zinc/42/23/07/552422307.db2.gz	ZCGGCPCQTKPOSS-IBGZPJMESA-N	-1	0	511.484	5.621	10	0		KKAERM
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c21	ZINC000004732201	552473408	/nfs/dbraw/zinc/47/34/08/552473408.db2.gz	PGMRFCMSBOPJDX-UHFFFAOYSA-N	-1	0	545.299	5.587	10	0		KKAERM
O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(Cl)c(C(F)(F)F)c3)c21	ZINC000004758583	552476366	/nfs/dbraw/zinc/47/63/66/552476366.db2.gz	CMCKGKDIPVECTL-UHFFFAOYSA-N	-1	0	523.758	5.221	10	0		KKAERM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]1C	ZINC000004759182	552476478	/nfs/dbraw/zinc/47/64/78/552476478.db2.gz	HULLJLZRPZTFPQ-VIFPVBQESA-N	-1	0	511.747	5.220	10	0		KKAERM
O=C([O-])c1cc(NCCO[C@@H]2c3ccsc3SCc3ccccc32)c2c(Cl)cc(Cl)cc2n1	ZINC000008385950	552991546	/nfs/dbraw/zinc/99/15/46/552991546.db2.gz	XSXFJAOUVZANKA-QFIPXVFZSA-N	-1	0	517.459	7.125	10	0		KKAERM
CCOc1ccc(OCC)c(Nc2cnn(C34C[C@@H]5C[C@@H](CC(CC(=O)[O-])(C5)C3)C4)c(=O)c2Cl)c1	ZINC000016689317	553573475	/nfs/dbraw/zinc/57/34/75/553573475.db2.gz	DQYZHJGXLBRMCO-PISAZTPISA-N	-1	0	502.011	5.208	10	0		KKAERM
CC(=O)O[C@H]1C[C@H]([C@H](C)CC/C=C(\C)C(=O)[O-])[C@@]2(C)CC=C3C(=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)[C@]12C	ZINC000085586056	553684412	/nfs/dbraw/zinc/68/44/12/553684412.db2.gz	YCWGPALSXRBKTM-FKJOTFDOSA-N	-1	0	512.731	6.861	10	0	biogenic	KKAERM
Cc1c(C)c(C(=O)Nc2ccccc2OCCCC(=O)[O-])ccc1O[C@@H](C)c1ccc(CC(C)C)cc1	ZINC000003921001	561685802	/nfs/dbraw/zinc/68/58/02/561685802.db2.gz	XWNSOVPLENXWNU-QHCPKHFHSA-N	-1	0	503.639	7.138	10	0		KKAERM
CC1(C)CC[C@]2(C(=O)N3CCC[C@H]3C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000028334842	561913163	/nfs/dbraw/zinc/91/31/63/561913163.db2.gz	GIGRQXTYORXVQZ-PEAZGTECSA-N	-1	0	553.828	7.225	10	0		KKAERM
CN(C)C(=O)CCS[C@H](SCCC(=O)[O-])c1cccc(/C=C\c2ccc3ccc(Cl)cc3n2)c1	ZINC000011616770	560211450	/nfs/dbraw/zinc/21/14/50/560211450.db2.gz	AXUZQJFHDNNPFG-IOMOFKTBSA-N	-1	0	515.100	6.477	10	0	in-vitro	KKAERM
Cn1c2cc(O)c(C(=O)[O-])cc2c(-c2cn(CCC(=O)Nc3ccc(-c4ccccc4)cc3)nn2)c1-c1ccccc1	ZINC000044712567	562657948	/nfs/dbraw/zinc/65/79/48/562657948.db2.gz	RATFAFAWIWHLMR-UHFFFAOYSA-N	-1	0	557.610	6.203	10	0	in-vitro	KKAERM
COc1ccc(-c2nc(COc3ccc(OCC(=O)[O-])c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cn1	ZINC000049774863	562678782	/nfs/dbraw/zinc/67/87/82/562678782.db2.gz	XNAWXFHJMUGSMC-UHFFFAOYSA-N	-1	0	546.523	6.130	10	0		KKAERM
O=C([O-])c1cccc(-c2ccc(/C=c3\sc4n(c3=O)[C@@H](c3cccc(F)c3)C3=C(N=4)c4ccccc4CC3)o2)c1	ZINC000049793802	562685206	/nfs/dbraw/zinc/68/52/06/562685206.db2.gz	CKYGAKWJAJKWCA-PKYOQBLNSA-N	-1	0	548.595	5.416	10	0		KKAERM
O=C([O-])c1ccc(CCCc2c3cc(Cl)ccc3n(C(c3ccccc3)c3ccccc3)c2CCNS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1	ZINC000085536943	562753149	/nfs/dbraw/zinc/75/31/49/562753149.db2.gz	HIZOPJQOPKRKFM-UHFFFAOYSA-N	-1	0	746.156	9.775	10	0	in-man	KKAERM
COc1ccc([C@H]2SC[C@@H](C(=O)[O-])N2C(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1	ZINC000301320020	572143573	/nfs/dbraw/zinc/14/35/73/572143573.db2.gz	JIWLZTLGRDXUMV-JSWXEYCZSA-N	-1	0	719.857	6.333	10	0		KKAERM
COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)[O-])CC[C@]34C)C2(C)C)ccc1O	ZINC000238749685	572188230	/nfs/dbraw/zinc/18/82/30/572188230.db2.gz	NCAUKTRHFNKPLU-SWIGCEFXSA-N	-1	0	648.881	8.183	10	0		KKAERM
C[C@H]1[C@H](COC(=O)/C=C/c2ccc(O)cc2)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	ZINC000096023711	290714817	/nfs/dbraw/zinc/71/48/17/290714817.db2.gz	KZEFHUMSFIGJBU-BFDBMYDBSA-N	-1	0	618.855	8.032	10	0	biogenic	KKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C\c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	ZINC000049746654	291983789	/nfs/dbraw/zinc/98/37/89/291983789.db2.gz	BZORLJPADUHVJE-AHJFQOKESA-N	-1	0	634.854	7.145	10	0	biogenic	KKAERM
O=c1sc2ccccc2c([O-])c1[C@H]1C[C@@H](c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21	ZINC000002383037	552107755	/nfs/dbraw/zinc/10/77/55/552107755.db2.gz	JHELOZJAKXYVBE-HOFKKMOUSA-N	-1	0	539.494	8.259	10	0	in-man	KKAERM
Cc1cc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)ccc1N1C(=O)c2ccc(Cl)cc2C1=O	ZINC000004732238	552473428	/nfs/dbraw/zinc/47/34/28/552473428.db2.gz	IKYYPXLDPLRHTG-UHFFFAOYSA-N	-1	0	614.905	5.311	10	0		KKAERM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)C[C@H]1C	ZINC000004759180	552476394	/nfs/dbraw/zinc/47/63/94/552476394.db2.gz	HULLJLZRPZTFPQ-SECBINFHSA-N	-1	0	511.747	5.220	10	0		KKAERM
O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)[N-]c2cnc3ccccc3c2)ccc1Cl	ZINC000006238521	552572267	/nfs/dbraw/zinc/57/22/67/552572267.db2.gz	VZKJULJVSMULGN-UHFFFAOYSA-N	-1	0	516.804	5.704	10	0		KKAERM
COc1cc(OC)c(Nc2cnn(C34C[C@@H]5C[C@@H](CC(CC(=O)[O-])(C5)C3)C4)c(=O)c2Cl)cc1Cl	ZINC000016194792	553556320	/nfs/dbraw/zinc/55/63/20/553556320.db2.gz	NUCWLOYWHOTSLO-MJGNDDOPSA-N	-1	0	508.402	5.081	10	0		KKAERM
CCC[C@@H](OC)c1oc2ccccc2c1C(=O)c1cc(I)c([O-])c(I)c1	ZINC000077287083	553658811	/nfs/dbraw/zinc/65/88/11/553658811.db2.gz	GCYPEABHAAFBOL-MRXNPFEDSA-N	-1	0	576.168	6.066	10	0	in-vitro	KKAERM
C[C@@H](OC(C)(C)C)[C@H](NC(=O)[C@@H](CSC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000095725660	553710243	/nfs/dbraw/zinc/71/02/43/553710243.db2.gz	CFASJSRKJHLKBT-XYHYBEPMSA-N	-1	0	556.725	5.198	10	0		KKAERM
O=C([O-])C1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)(c2ccc(OCc3ccc4ccccc4n3)cc2)CC1	ZINC000003950271	561690365	/nfs/dbraw/zinc/69/03/65/561690365.db2.gz	PLWDMROUDGYHRO-UHFFFAOYSA-N	-1	0	594.711	8.502	10	0		KKAERM
CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](OC(=O)CC(=O)[O-])C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@H]([C@]3(C)CC[C@H](C(C)(C)O)O3)[C@@H]12	ZINC000008221279	561705337	/nfs/dbraw/zinc/70/53/37/561705337.db2.gz	RLVAVWQAAQFUOP-GNYBQDBLSA-N	-1	0	604.825	6.308	10	0	in-vitro	KKAERM
[O-]c1cc(Br)cc(Br)c1Oc1ccc(Br)cc1Br	ZINC000014676777	561739855	/nfs/dbraw/zinc/73/98/55/561739855.db2.gz	SNCQITRZEBFIRW-UHFFFAOYSA-N	-1	0	501.794	6.235	10	0	in-vivo	KKAERM
O=C([O-])[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@H]1c1ccc(Cl)cc1	ZINC000016051340	561753715	/nfs/dbraw/zinc/75/37/15/561753715.db2.gz	HQEQUYKKMMKSSX-UXHICEINSA-N	-1	0	581.193	5.560	10	0		KKAERM
Cc1ccc2c(c1)c(C[C@H](NC(=O)c1ccccc1Oc1ccccc1)C(=O)[O-])cn2C(=O)OCc1ccccc1	ZINC000017654932	561757684	/nfs/dbraw/zinc/75/76/84/561757684.db2.gz	FHNQOOZTZWBWQO-NDEPHWFRSA-N	-1	0	548.595	6.353	10	0		KKAERM
O=C([O-])c1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	ZINC000044699396	554302725	/nfs/dbraw/zinc/30/27/25/554302725.db2.gz	KMNBFNNIDHFOLG-UHFFFAOYSA-N	-1	0	508.581	6.546	10	0	in-vitro	KKAERM
COC(=O)c1ccccc1N[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)[O-]	ZINC000049748571	554324894	/nfs/dbraw/zinc/32/48/94/554324894.db2.gz	KEGOAFNIGUBYHZ-AREMUKBSSA-N	-1	0	500.551	5.166	10	0	in-vivo	KKAERM
C[C@H](C(=O)[O-])c1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1	ZINC000027633292	561874123	/nfs/dbraw/zinc/87/41/23/561874123.db2.gz	LEISBWPHJMCNNG-ZETCQYMHSA-N	-1	0	635.961	5.186	10	0		KKAERM
COc1cc2c(c(Oc3cc4c(cc3OC)CCN(C)C4=O)c1O)[C@H](Cc1ccc(OC)c(-c3cc(C=O)ccc3[O-])c1)N(C)CC2	ZINC000049833487	562687809	/nfs/dbraw/zinc/68/78/09/562687809.db2.gz	ZOBAYWQPWZMJPP-NDEPHWFRSA-N	-1	0	638.717	5.795	10	0	in-vivo	KKAERM
C[C@H](C[C@](O)(CC(=O)[O-])[C@H]1OC1(C)C)C1=C2C[C@H](O)[C@@H]3[C@H](CC[C@@H]4C(C)(C)C(=O)CC[C@]34C)[C@@]2(C)CC1	ZINC000084403321	562743004	/nfs/dbraw/zinc/74/30/04/562743004.db2.gz	CPYFCYMXHGAZTF-MFGRKOHHSA-N	-1	0	516.719	5.295	10	0		KKAERM
O=C([O-])c1ccc(CCCc2c3cc(Cl)ccc3n(C(c3ccccc3)c3ccccc3)c2CCNS(=O)(=O)Cc2ccccc2C(F)(F)F)cc1	ZINC000085537113	562753176	/nfs/dbraw/zinc/75/31/76/562753176.db2.gz	NHHBNHIPCSPSHQ-UHFFFAOYSA-N	-1	0	745.263	9.487	10	0	in-man	KKAERM
O=C1C[C@@H](c2ccc(O)c(-c3c(O)cc(O)c4c3O[C@H](c3ccc(O)cc3)CC4=O)c2)Oc2cc(O)cc(O)c21	ZINC000005493456	571360423	/nfs/dbraw/zinc/36/04/23/571360423.db2.gz	ULTQJSQDLWNWTR-DQEYMECFSA-N	-1	0	542.496	5.000	10	0	biogenic	KKAERM
O=C1C[C@H](c2ccc(O)c(-c3c(O)cc(O)c4c3O[C@H](c3ccc(O)cc3)CC4=O)c2)Oc2cc(O)cc(O)c21	ZINC000005493458	571360429	/nfs/dbraw/zinc/36/04/29/571360429.db2.gz	ULTQJSQDLWNWTR-LOSJGSFVSA-N	-1	0	542.496	5.000	10	0		KKAERM
O=C1C[C@H](c2ccc(O)cc2)Oc2c1c(O)cc(O)c2-c1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O	ZINC000005493457	571360432	/nfs/dbraw/zinc/36/04/32/571360432.db2.gz	ULTQJSQDLWNWTR-RPBOFIJWSA-N	-1	0	542.496	5.000	10	0		KKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000136251023	571449221	/nfs/dbraw/zinc/44/92/21/571449221.db2.gz	FEVUQLLYZLSRLB-FHKLNYRTSA-N	-1	0	618.855	8.030	10	0	biogenic	KKAERM
CC(=O)O[C@H]1C[C@H]([C@H](C)CC/C=C(\C)C(=O)[O-])[C@@]2(C)CC=C3C(=CC[C@@H]4C(C)(C)C(=O)CC[C@]34C)[C@]12C	ZINC000299817592	572139593	/nfs/dbraw/zinc/13/95/93/572139593.db2.gz	JVABUELIHJXLKP-OCWMBANPSA-N	-1	0	510.715	7.070	10	0		KKAERM
COc1ccc([C@H]2SC[C@@H](C(=O)[O-])N2C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)c(OC)c1	ZINC000301320031	572143563	/nfs/dbraw/zinc/14/35/63/572143563.db2.gz	KJOLSVHHBAPPLH-BTIIJPOSSA-N	-1	0	590.698	5.294	10	0		KKAERM
C/C(=C\Cc1c([O-])c(Cl)c(C)c(C=O)c1O)[C@@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)OC(=O)CC(C)C	ZINC000013432992	291882635	/nfs/dbraw/zinc/88/26/35/291882635.db2.gz	CJUHWKPMXGYAGR-CVGSNDQKSA-N	-1	0	507.067	6.350	10	0		KKAERM
CC(=O)O[C@H]1[C@H](O)C[C@]2(C)[C@H]3CC=C4[C@H]5CC(C)(C)CC[C@]5(C(=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@@H]2C1(C)C	ZINC000035570663	291907028	/nfs/dbraw/zinc/90/70/28/291907028.db2.gz	SFIVNCSFGSWUOR-XUXGWDISSA-N	-1	0	514.747	6.775	10	0	biogenic	KKAERM
CC(C)(C)c1cc(CCC(=O)NP2[N-]N=C(CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)O2)cc(C(C)(C)C)c1O	ZINC000003144423	552297023	/nfs/dbraw/zinc/29/70/23/552297023.db2.gz	JPHJPBVHCIDUGB-UHFFFAOYSA-N	-1	0	597.781	8.130	10	0		KKAERM
CCCCCC(=O)Cc1cc(OC)cc(O)c1C(=O)Oc1cc(CCCCC)c(C(=O)[O-])c(OC)c1	ZINC000005410063	552501395	/nfs/dbraw/zinc/50/13/95/552501395.db2.gz	UANVCGQMNRTKGM-UHFFFAOYSA-N	-1	0	500.588	5.751	10	0	biogenic	KKAERM
O=S(=O)([N-]c1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl	ZINC000006485945	552594348	/nfs/dbraw/zinc/59/43/48/552594348.db2.gz	NMRWDFUZLLQSBN-UHFFFAOYSA-N	-1	0	514.217	7.442	10	0	in-man	KKAERM
CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)[C@H](C(=O)[O-])C(C)C	ZINC000072132771	553644038	/nfs/dbraw/zinc/64/40/38/553644038.db2.gz	RRTDLQNPIWMFBR-FAIXQHPJSA-N	-1	0	677.849	8.475	10	0	in-vitro	KKAERM
CCC[C@H](OC)c1oc2ccccc2c1C(=O)c1cc(I)c([O-])c(I)c1	ZINC000077287082	553658707	/nfs/dbraw/zinc/65/87/07/553658707.db2.gz	GCYPEABHAAFBOL-INIZCTEOSA-N	-1	0	576.168	6.066	10	0	in-vitro	KKAERM
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccccc2F)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]	ZINC000077292664	553659667	/nfs/dbraw/zinc/65/96/67/553659667.db2.gz	GWHPCGQYUFYEEY-JWQCQUIFSA-N	-1	0	558.650	6.314	10	0	in-vitro	KKAERM
CCc1cc(C2=C(C(=O)[O-])N(c3ccccc3C(F)(F)F)S(=O)(=O)c3ccccc32)cc2c1OCO2	ZINC000001488367	561676206	/nfs/dbraw/zinc/67/62/06/561676206.db2.gz	YMGQBWRXNCAABF-UHFFFAOYSA-N	-1	0	517.481	5.049	10	0	in-man	KKAERM
CCCc1c(O)c(C(C)=O)ccc1OCCCC/C=C\C=C\[C@H](Sc1ccc2c(=O)cc(C(=O)[O-])oc2c1)[C@H](O)c1cccc(C(F)(F)F)c1	ZINC000003915126	561684676	/nfs/dbraw/zinc/68/46/76/561684676.db2.gz	IXJCHVMUTFCRBH-SDUHDBOFSA-N	-1	0	710.767	8.927	10	0	in-man	KKAERM
Cc1ccc2c(c1)c(C[C@@H](NC(=O)c1ccccc1Oc1ccccc1)C(=O)[O-])cn2C(=O)OCc1ccccc1	ZINC000017654929	561757709	/nfs/dbraw/zinc/75/77/09/561757709.db2.gz	FHNQOOZTZWBWQO-MUUNZHRXSA-N	-1	0	548.595	6.353	10	0		KKAERM
CC(C)(C)OC(=O)N[C@@H](CO[P@@](=O)([O-])OC[C@@H](COCc1ccccc1)OCc1ccccc1)C(=O)OC(C)(C)C	ZINC000100033079	554187143	/nfs/dbraw/zinc/18/71/43/554187143.db2.gz	LEFGRLQHFOWKCC-RPBOFIJWSA-N	-1	0	595.626	5.157	10	0		KKAERM
CCOP(=O)(Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1)OCC	ZINC000100055225	554195881	/nfs/dbraw/zinc/19/58/81/554195881.db2.gz	CCLWUICKUOJJQS-MHZLTWQESA-N	-1	0	537.549	5.987	10	0		KKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COC(=O)/C=C\c6ccc(O)cc6)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000042835274	554296680	/nfs/dbraw/zinc/29/66/80/554296680.db2.gz	APFPLZLTXJYXMM-DMMZMUBQSA-N	-1	0	618.855	8.176	10	0	biogenic	KKAERM
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	ZINC000103531291	555431573	/nfs/dbraw/zinc/43/15/73/555431573.db2.gz	VMPJZQFUSIEVBS-XCQFLATRSA-N	-1	0	618.711	6.017	10	0		KKAERM
Cc1nc2sc(C(=O)Nc3ccc(O)c(C(=O)[O-])c3)c(N)c2c(C)c1CC(=O)c1ccc(Br)cc1	ZINC000103614142	555455939	/nfs/dbraw/zinc/45/59/39/555455939.db2.gz	QHOONSVVJPWLCK-UHFFFAOYSA-N	-1	0	554.422	5.339	10	0		KKAERM
C[C@H](CC(=O)C[C@H](C)C(=O)[O-])[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3	ZINC000033831375	562037732	/nfs/dbraw/zinc/03/77/32/562037732.db2.gz	XRXBNTYHQXKSAO-USZLWVDCSA-N	-1	0	500.676	5.161	10	0		KKAERM
CCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C	ZINC000040566786	562078009	/nfs/dbraw/zinc/07/80/09/562078009.db2.gz	DMPHLXCNYAYZNW-VBIFBOFQSA-N	-1	0	526.802	8.585	10	0		KKAERM
COc1cc(OC)c2cc3c(c(-c4ccc5cc6c(c(O)c5c4O)C(=O)C[C@](C)(O)C6)c2c1)C[C@@H](C)O[C@H]3C	ZINC000004098439	560195691	/nfs/dbraw/zinc/19/56/91/560195691.db2.gz	XFQXBYAOHZIDSQ-VTIMPKLBSA-N	-1	0	528.601	5.991	10	0	in-vitro	KKAERM
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)[O-])CC[C@]23C)C(C)(C)[C@H]1OC(C)=O	ZINC000044093513	562652302	/nfs/dbraw/zinc/65/23/02/562652302.db2.gz	LHSSNRACHZBMIY-JPEWKLRBSA-N	-1	0	556.784	7.202	10	0		KKAERM
Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2N=C(c3c(=O)[nH]c4ccc(Br)cc4c3-c3ccccc3)C[C@@H]2/C=C/c2ccccc2)cc1	ZINC000150576203	571521483	/nfs/dbraw/zinc/52/14/83/571521483.db2.gz	KOERETKHTXFCKK-KDKZVTFGSA-N	-1	0	743.683	8.399	10	0		KKAERM
Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2N=C(c3c(=O)[nH]c4ccc(Br)cc4c3-c3ccccc3)C[C@H]2/C=C/c2ccccc2)cc1	ZINC000150576193	571521535	/nfs/dbraw/zinc/52/15/35/571521535.db2.gz	KOERETKHTXFCKK-GVTSLKDJSA-N	-1	0	743.683	8.399	10	0		KKAERM
C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)[O-]	ZINC000299817871	572140075	/nfs/dbraw/zinc/14/00/75/572140075.db2.gz	XRXBNTYHQXKSAO-OYQMTNJISA-N	-1	0	500.676	5.161	10	0		KKAERM
COc1ccc([C@H]2SC[C@@H](C(=O)[O-])N2C(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1	ZINC000301319988	572143160	/nfs/dbraw/zinc/14/31/60/572143160.db2.gz	AAUQOBWLVFZAKI-WAKHXKBOSA-N	-1	0	604.725	5.684	10	0		KKAERM