smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2)cc1	ZINC000001511509	557271097	/nfs/dbraw/zinc/27/10/97/557271097.db2.gz	VJGATHDRWGMFAQ-KPKJPENVSA-N	-1	0	410.455	2.938	10	0		HFAERM
O=C([O-])[C@@H]1CC[C@@H]2[C@H](C1)NC(=O)CN2C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000725240863	559067729	/nfs/dbraw/zinc/06/77/29/559067729.db2.gz	IWOQKGISBSTPMV-PUCZYUMASA-N	-1	0	420.465	2.989	10	0		HFAERM
Cc1cc(NC(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)ccc1Br	ZINC000003271858	568850379	/nfs/dbraw/zinc/85/03/79/568850379.db2.gz	UEGKTFUGXNSJLP-UHFFFAOYSA-N	-1	0	416.231	2.804	10	0		HFAERM
CC(C)[N-]S(=O)(=O)c1c(F)c(Br)ccc1I	ZINC000675072613	569261345	/nfs/dbraw/zinc/26/13/45/569261345.db2.gz	ARNLPJDHZYYUAK-UHFFFAOYSA-N	-1	0	422.057	2.880	10	0		HFAERM
O=C([O-])CCCCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	ZINC000026477623	527579686	/nfs/dbraw/zinc/57/96/86/527579686.db2.gz	HEWTYRWGJDXJBI-CQSZACIVSA-N	-1	0	416.927	2.502	10	0		HFAERM
O=C([O-])Cn1c(=O)c2sccc2nc1SCc1ccc(N2CCCC2=O)cc1	ZINC000073661475	527640812	/nfs/dbraw/zinc/64/08/12/527640812.db2.gz	HGYRNYUTJFQZPH-UHFFFAOYSA-N	-1	0	415.496	2.962	10	0		HFAERM
CC[C@@H](C)Oc1ccc(-c2nnc(CCC(=O)NC[C@H]3CCCO3)c(=O)[n-]2)cc1	ZINC000034763710	557461060	/nfs/dbraw/zinc/46/10/60/557461060.db2.gz	VYFYWUPRLUCVIP-RHSMWYFYSA-N	-1	0	400.479	2.649	10	0		HFAERM
CC[C@H](C)Oc1ccc(-c2nnc(CCC(=O)NC[C@@H]3CCCO3)c(=O)[n-]2)cc1	ZINC000034763707	557461144	/nfs/dbraw/zinc/46/11/44/557461144.db2.gz	VYFYWUPRLUCVIP-YOEHRIQHSA-N	-1	0	400.479	2.649	10	0		HFAERM
O=C([O-])[C@@]1(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)CCOC1	ZINC000725241079	559068113	/nfs/dbraw/zinc/06/81/13/559068113.db2.gz	VZWOMGSXTQCGGP-XMMPIXPASA-N	-1	0	422.481	2.797	10	0		HFAERM
CC1(c2ccc(CCOc3ccc(C[C@@H]4SC(=O)[N-]C4=O)cc3)nc2)OCCO1	ZINC000006202152	560205385	/nfs/dbraw/zinc/20/53/85/560205385.db2.gz	BKGURYFSOKOYPR-SFHVURJKSA-N	-1	0	414.483	2.817	10	0	in-vitro	HFAERM
O=C([O-])C[C@@H](NCc1ccccc1)C(=O)c1ccn(S(=O)(=O)c2ccccc2)c1	ZINC000048546650	569358649	/nfs/dbraw/zinc/35/86/49/569358649.db2.gz	VVPHURPRHYRQAJ-LJQANCHMSA-N	-1	0	412.467	2.541	10	0		HFAERM
CC[C@@H]1Sc2ccc(S(=O)(=O)NCC3CCC(C(=O)[O-])CC3)cc2NC1=O	ZINC000032917672	523608509	/nfs/dbraw/zinc/60/85/09/523608509.db2.gz	URHYULVEWLUYHQ-QOZQQMKHSA-N	-1	0	412.533	2.679	10	0		HFAERM
C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000032603225	525125586	/nfs/dbraw/zinc/12/55/86/525125586.db2.gz	HLFCRSYTJCARCY-XOBRGWDASA-N	-1	0	408.454	2.989	10	0		HFAERM
CC[C@@H](C)Oc1ccc(-c2nnc(CCC(=O)NC[C@@H]3CCCO3)c(=O)[n-]2)cc1	ZINC000034763702	557461170	/nfs/dbraw/zinc/46/11/70/557461170.db2.gz	VYFYWUPRLUCVIP-PBHICJAKSA-N	-1	0	400.479	2.649	10	0		HFAERM
Cc1ccc(NC(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c(Br)c1	ZINC000003278623	568850650	/nfs/dbraw/zinc/85/06/50/568850650.db2.gz	MYXASHJBVRHEPC-UHFFFAOYSA-N	-1	0	416.231	2.804	10	0		HFAERM
CCOC(=O)C1CCN(c2ncc(NC(=O)c3ccccc3F)cc2C(=O)[O-])CC1	ZINC000064978550	569140620	/nfs/dbraw/zinc/14/06/20/569140620.db2.gz	PLTFUFXGQOUEDB-UHFFFAOYSA-N	-1	0	415.421	2.951	10	0		HFAERM
COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(OC)c(-c3noc(C)n3)c2)c1	ZINC000033013330	571308942	/nfs/dbraw/zinc/30/89/42/571308942.db2.gz	JQSIUFRWJDWUCA-UHFFFAOYSA-N	-1	0	405.432	2.872	10	0		HFAERM
O=C([O-])c1nn(Cc2cc3c(cc2Br)OCCO3)c(=O)c2ccccc21	ZINC000013150118	558523805	/nfs/dbraw/zinc/52/38/05/558523805.db2.gz	PGFFSJQQTPLLJI-UHFFFAOYSA-N	-1	0	417.215	2.677	10	0		HFAERM
CC(C)CC(=O)N1CCc2cc(CNS(=O)(=O)c3cccc(C(=O)[O-])c3)ccc21	ZINC000064977086	569139926	/nfs/dbraw/zinc/13/99/26/569139926.db2.gz	BINVQSAZVGDMOU-UHFFFAOYSA-N	-1	0	416.499	2.799	10	0		HFAERM
CCOC(=O)N1CCN(c2ncc(NC(=O)c3cccc(C)c3)cc2C(=O)[O-])CC1	ZINC000064978563	569140627	/nfs/dbraw/zinc/14/06/27/569140627.db2.gz	MTKJXFIMCWZTBR-UHFFFAOYSA-N	-1	0	412.446	2.619	10	0		HFAERM
O=C([O-])[C@H]1C[C@H]2CC[C@@H](CNC(=O)OCC3c4ccccc4-c4ccccc43)CN2N1	ZINC000675073232	569261405	/nfs/dbraw/zinc/26/14/05/569261405.db2.gz	HSKRECLSSUQBCF-WJONJSRFSA-N	-1	0	421.497	2.967	10	0		HFAERM
CC(C)[C@H](C(=O)[O-])N1CC2=C(C1=O)[C@H](c1ccccc1C(F)(F)F)NC(=O)N2C	ZINC000035841910	571317053	/nfs/dbraw/zinc/31/70/53/571317053.db2.gz	ARRCQNCSMWTSFV-LSDHHAIUSA-N	-1	0	411.380	2.607	10	0		HFAERM
O=C([O-])[C@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCCC4)ccc3n2)C1	ZINC000032918141	526323974	/nfs/dbraw/zinc/32/39/74/526323974.db2.gz	LNNFKZVPLAAQNI-INIZCTEOSA-N	-1	0	403.504	2.710	10	0		HFAERM
O=C([O-])Cn1nc2cc(-c3ccccn3)nc(-c3ccc(C(F)(F)F)cc3)n2c1=O	ZINC000073695193	527642356	/nfs/dbraw/zinc/64/23/56/527642356.db2.gz	OXDDLNDCQWWNEU-UHFFFAOYSA-N	-1	0	415.331	2.723	10	0		HFAERM
O=C([O-])[C@H]1CC[C@@H]2[C@@H](C1)NC(=O)CN2C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000725240862	559067694	/nfs/dbraw/zinc/06/76/94/559067694.db2.gz	IWOQKGISBSTPMV-LVXYXVKQSA-N	-1	0	420.465	2.989	10	0		HFAERM
O=C([O-])[C@@H]1CC(=O)N(C2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)C1	ZINC000725262453	559170298	/nfs/dbraw/zinc/17/02/98/559170298.db2.gz	FXIKNZYTSBHETF-CQSZACIVSA-N	-1	0	406.438	2.553	10	0		HFAERM
CN(C[C@H]1COCCO1)c1ncc(NC(=O)c2ccccc2Cl)cc1C(=O)[O-]	ZINC000064978839	569140675	/nfs/dbraw/zinc/14/06/75/569140675.db2.gz	MDUJOAYJPCZRMB-ZDUSSCGKSA-N	-1	0	405.838	2.537	10	0		HFAERM
COc1cccc(C(=O)CSC[C@H](Cc2ccccc2)C(=O)NCC(=O)[O-])c1	ZINC000065748844	569393472	/nfs/dbraw/zinc/39/34/72/569393472.db2.gz	LYFBMQMMAFLEHC-KRWDZBQOSA-N	-1	0	401.484	2.671	10	0	in-vitro	HFAERM
O=C([O-])Cn1c(=O)cc(C(=O)NCc2cccc(Br)c2)c2ccccc21	ZINC000228995875	527640510	/nfs/dbraw/zinc/64/05/10/527640510.db2.gz	DZBGGFXSNRWBQJ-UHFFFAOYSA-N	-1	0	415.243	2.779	10	0		HFAERM
Cc1cc(NC(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)n(-c2ccccc2C)n1	ZINC000010484973	571303732	/nfs/dbraw/zinc/30/37/32/571303732.db2.gz	JBCCHBGYHQPFJM-UHFFFAOYSA-N	-1	0	417.425	2.536	10	0		HFAERM
COc1ccc(-c2cc(OCC(=O)[O-])nc(NCc3ccc4c(c3)OCO4)n2)cc1	ZINC000073706146	523113101	/nfs/dbraw/zinc/11/31/01/523113101.db2.gz	NLVWSNGRRHDBCH-UHFFFAOYSA-N	-1	0	409.398	2.956	10	0		HFAERM
O=C([O-])CCCCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	ZINC000026477631	527580445	/nfs/dbraw/zinc/58/04/45/527580445.db2.gz	HEWTYRWGJDXJBI-AWEZNQCLSA-N	-1	0	416.927	2.502	10	0		HFAERM
COc1ccc(Cn2c(=O)cc3[n-]n(-c4nc5ccccc5s4)c(=O)c3c2C)cc1	ZINC000137888981	569359409	/nfs/dbraw/zinc/35/94/09/569359409.db2.gz	PZFVTDSRNQCBRK-UHFFFAOYSA-O	-1	0	419.486	2.710	10	0		HFAERM
CC(=O)N[C@H](C(=O)O[C@H](/C=C/C=C\C=C\C(=O)[O-])[C@@]1(C)CO1)[C@@H](C)c1ccccc1	ZINC000230067650	574420288	/nfs/dbraw/zinc/42/02/88/574420288.db2.gz	HGSOUJPIFSDBKJ-RXMBZKTCSA-N	-1	0	413.470	2.749	10	0	endogenous,in-man	HFAERM
O=C([O-])c1cc(=O)n(CC(=O)NCc2cccc(Br)c2)c2ccccc12	ZINC000228995659	526342485	/nfs/dbraw/zinc/34/24/85/526342485.db2.gz	FOSUFEIGEQGBGY-UHFFFAOYSA-N	-1	0	415.243	2.779	10	0		HFAERM
Cc1ccc(C)c(N2CCN(c3nc(OCC(=O)[O-])cc(-c4ccncc4)n3)CC2)c1	ZINC000073709814	524127078	/nfs/dbraw/zinc/12/70/78/524127078.db2.gz	JSXAVVCFGVBXKW-UHFFFAOYSA-N	-1	0	419.485	2.945	10	0		HFAERM
O=C([O-])c1cc(NS(=O)(=O)c2ccc3c(c2)CCCC3)ccc1N1CCOCC1	ZINC000032962217	526353514	/nfs/dbraw/zinc/35/35/14/526353514.db2.gz	NYPFLYLJCKOQAC-UHFFFAOYSA-N	-1	0	416.499	2.901	10	0		HFAERM
O=C([O-])[C@H](CC(=O)N1CCCC1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000585143233	558984134	/nfs/dbraw/zinc/98/41/34/558984134.db2.gz	MOBHJKDWEKRYEV-FQEVSTJZSA-N	-1	0	408.454	2.991	10	0		HFAERM
CCOC(=O)[C@H]1CCCN(c2ncc(NC(=O)c3cccs3)cc2C(=O)[O-])C1	ZINC000064978491	569140550	/nfs/dbraw/zinc/14/05/50/569140550.db2.gz	OEAWLPFCVIYCGA-LBPRGKRZSA-N	-1	0	403.460	2.873	10	0		HFAERM
CCOC(=O)N1CCN(c2ncc(NC(=O)c3ccc(C)cc3)cc2C(=O)[O-])CC1	ZINC000064978560	569140654	/nfs/dbraw/zinc/14/06/54/569140654.db2.gz	XCXGZXBUERMQFC-UHFFFAOYSA-N	-1	0	412.446	2.619	10	0		HFAERM
CCOC(=O)C1CCN(c2ncc(NC(=O)c3cccs3)cc2C(=O)[O-])CC1	ZINC000064978553	569140670	/nfs/dbraw/zinc/14/06/70/569140670.db2.gz	RMJGICWTJGVRRA-UHFFFAOYSA-N	-1	0	403.460	2.873	10	0		HFAERM
O=C(NCc1ccco1)c1ccc2c([O-])c(S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1	ZINC000009429693	571258099	/nfs/dbraw/zinc/25/80/99/571258099.db2.gz	ZUVPYJICNYVLRA-UHFFFAOYSA-N	-1	0	424.434	2.590	10	0		HFAERM
Cc1nnc2n1C[C@@H](C(=O)[O-])N(C(=O)OCC1c3ccccc3-c3ccccc31)C2	ZINC000400367737	558702130	/nfs/dbraw/zinc/70/21/30/558702130.db2.gz	REEFESJASHDRPY-IBGZPJMESA-N	-1	0	404.426	2.804	10	0		HFAERM
C[C@]12CCC[C@@]3(C)[C@H]1[C@@H](C=C1C[C@@](C)(CCOS(=O)(=O)[O-])CC[C@@]13O)OC2=O	ZINC000004097901	560195146	/nfs/dbraw/zinc/19/51/46/560195146.db2.gz	ITEVFNFZADKMQH-QBUATURESA-N	-1	0	414.520	2.795	10	0	in-vitro	HFAERM
CCOC(=O)[C@@H]1CCCN(c2ncc(NC(=O)c3ccc(F)cc3)cc2C(=O)[O-])C1	ZINC000064978486	569140529	/nfs/dbraw/zinc/14/05/29/569140529.db2.gz	ZYQHLERHJUAYAE-CQSZACIVSA-N	-1	0	415.421	2.951	10	0		HFAERM
CC(C)[C@H](C(=O)[O-])N1CC2=C(C1=O)[C@@H](c1ccccc1C(F)(F)F)NC(=O)N2C	ZINC000035841914	571317091	/nfs/dbraw/zinc/31/70/91/571317091.db2.gz	ARRCQNCSMWTSFV-HUUCEWRRSA-N	-1	0	411.380	2.607	10	0		HFAERM
CC[C@H]1Sc2ccc(S(=O)(=O)NCC3CCC(C(=O)[O-])CC3)cc2NC1=O	ZINC000032917674	523422384	/nfs/dbraw/zinc/42/23/84/523422384.db2.gz	URHYULVEWLUYHQ-KOHJWAIASA-N	-1	0	412.533	2.679	10	0		HFAERM
COc1ccccc1N1CCN(c2nc(OCC(=O)[O-])cc(-c3ccccc3)n2)CC1	ZINC000073710036	524564334	/nfs/dbraw/zinc/56/43/34/524564334.db2.gz	YZHWUVRENSGUIK-UHFFFAOYSA-N	-1	0	420.469	2.942	10	0		HFAERM
COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)Cc2n[nH]c(=O)[n-]2)c(F)c1	ZINC000012591857	558436133	/nfs/dbraw/zinc/43/61/33/558436133.db2.gz	PGSXWXBHBIRLFR-UHFFFAOYSA-N	-1	0	408.437	2.730	10	0		HFAERM
O=C([O-])[C@]1(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)CCOC1	ZINC000725241078	559068120	/nfs/dbraw/zinc/06/81/20/559068120.db2.gz	VZWOMGSXTQCGGP-DEOSSOPVSA-N	-1	0	422.481	2.797	10	0		HFAERM
Cc1cc(C(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c(C)n1C[C@H]1CCCO1	ZINC000002650412	568796299	/nfs/dbraw/zinc/79/62/99/568796299.db2.gz	WDGNJLZPEBEIAF-OAHLLOKOSA-N	-1	0	409.442	2.575	10	0		HFAERM
Cc1cc(C(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c(C)n1CC(F)(F)F	ZINC000003323593	568880823	/nfs/dbraw/zinc/88/08/23/568880823.db2.gz	WKJYIZLDCUUFMK-UHFFFAOYSA-N	-1	0	407.348	2.958	10	0		HFAERM
CCOC(=O)[C@H]1CCCN(c2ncc(NC(=O)c3ccccc3F)cc2C(=O)[O-])C1	ZINC000064978489	569140567	/nfs/dbraw/zinc/14/05/67/569140567.db2.gz	PTYFYHCKMMLISW-ZDUSSCGKSA-N	-1	0	415.421	2.951	10	0		HFAERM
O=C(NCc1cc(F)cc(F)c1)c1c(=O)[nH]c2c(cnn2-c2ccc(F)cc2)c1[O-]	ZINC000065249897	569205959	/nfs/dbraw/zinc/20/59/59/569205959.db2.gz	RTFTZIMCLJECAR-UHFFFAOYSA-N	-1	0	414.343	2.767	10	0		HFAERM
CC(=O)Oc1cc2c(cc1[C@H](C1=C([O-])COC1=O)c1ccc3c(c1)OCO3)OCO2	ZINC000006761565	557719734	/nfs/dbraw/zinc/71/97/34/557719734.db2.gz	DXIRASVXEKAULA-LJQANCHMSA-N	-1	0	412.350	2.570	10	0		HFAERM
CNC(=O)[C@H]1CC[C@H](C(=O)[O-])N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	ZINC000675056485	569258158	/nfs/dbraw/zinc/25/81/58/569258158.db2.gz	RNEMCJYURPLMAO-VBKZILBWSA-N	-1	0	408.454	2.847	10	0		HFAERM
O=C([O-])c1cc(NC(=O)c2ccc(Br)cc2)cnc1N1CCOCC1	ZINC000064978768	569140650	/nfs/dbraw/zinc/14/06/50/569140650.db2.gz	VPGAHEAUWHTELN-UHFFFAOYSA-N	-1	0	406.236	2.631	10	0		HFAERM
CC1(C)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]3(C)[C@]2(C(=O)[O-])O1	ZINC000253537525	569251060	/nfs/dbraw/zinc/25/10/60/569251060.db2.gz	LIMGICFXHVUYQP-WWBRNKKUSA-N	-1	0	420.477	2.942	10	0		HFAERM
COc1cc(OC)c([N-]S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1Cl	ZINC000008588732	571084880	/nfs/dbraw/zinc/08/48/80/571084880.db2.gz	UXOORGKSIISABG-UHFFFAOYSA-N	-1	0	412.851	2.797	10	0		HFAERM
CC(C)[C@@H](C(=O)[O-])N1CC2=C(C1=O)[C@H](c1ccccc1C(F)(F)F)NC(=O)N2C	ZINC000035841908	571317067	/nfs/dbraw/zinc/31/70/67/571317067.db2.gz	ARRCQNCSMWTSFV-GJZGRUSLSA-N	-1	0	411.380	2.607	10	0		HFAERM
CCS(=O)(=O)Nc1cc(C(=O)[O-])ccc1N1CCN(Cc2cccc(F)c2)CC1	ZINC000032961994	521684162	/nfs/dbraw/zinc/68/41/62/521684162.db2.gz	LNKVNIURUJDGMK-UHFFFAOYSA-N	-1	0	421.494	2.608	10	0		HFAERM
O=C([O-])c1ccc(N2CCN(c3ncccn3)CC2)c(NC(=O)c2ccc(F)cc2)c1	ZINC000032946750	526373314	/nfs/dbraw/zinc/37/33/14/526373314.db2.gz	WRTWMGZLGWYRQZ-UHFFFAOYSA-N	-1	0	421.432	2.893	10	0		HFAERM
C[C@H]1CCc2c(sc3[nH]c(Cn4nc(C(=O)[O-])c5ccccc5c4=O)nc(=O)c23)C1	ZINC000003272554	568870536	/nfs/dbraw/zinc/87/05/36/568870536.db2.gz	GVKUGGWBFBNLRW-JTQLQIEISA-N	-1	0	422.466	2.566	10	0		HFAERM
CN(C[C@@H]1COCCO1)c1ncc(NC(=O)c2ccc(Cl)cc2)cc1C(=O)[O-]	ZINC000064978842	569140679	/nfs/dbraw/zinc/14/06/79/569140679.db2.gz	JHPCQEZZJCDUGH-OAHLLOKOSA-N	-1	0	405.838	2.537	10	0		HFAERM
CN(C[C@H]1COCCO1)c1ncc(NC(=O)c2cccc(Cl)c2)cc1C(=O)[O-]	ZINC000064978859	569140757	/nfs/dbraw/zinc/14/07/57/569140757.db2.gz	PJXHODOCZARXMU-HNNXBMFYSA-N	-1	0	405.838	2.537	10	0		HFAERM
CC1(C)CCC[C@@]2(C)[C@H]1[C@H](OC(=O)/C=C/C=C/C=C/C(=O)[O-])C=C1COC(=O)[C@@]12O	ZINC000225399768	291217257	/nfs/dbraw/zinc/21/72/57/291217257.db2.gz	GJXCTYKNVWKUHV-PYOXOKMOSA-N	-1	0	416.470	2.712	10	0		HFAERM
CCN1c2cc(Cl)c(Cl)cc2N(C[C@@H](CS(=O)(=O)[O-])OC(C)=O)[C@@H]1C	ZINC000044710122	521730491	/nfs/dbraw/zinc/73/04/91/521730491.db2.gz	YLCXWBUMKDNCLE-KOLCDFICSA-N	-1	0	411.307	2.805	10	0		HFAERM
Cc1cc(-n2cc(C(=O)N3CCC(CC(=O)[O-])CC3)nn2)ccc1Br	ZINC000229001909	526072186	/nfs/dbraw/zinc/07/21/86/526072186.db2.gz	UWJVUESVJFHTOT-UHFFFAOYSA-N	-1	0	407.268	2.665	10	0		HFAERM
COc1c(N2C[C@@H]3CCCN(C)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000077303100	558886064	/nfs/dbraw/zinc/88/60/64/558886064.db2.gz	RBOQKHOVSOJSBL-YVEFUNNKSA-N	-1	0	415.465	2.713	10	0	in-vitro	HFAERM
O=C([O-])C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CC[NH+]1CCC(C(=O)[O-])CC1	ZINC000020462840	560093148	/nfs/dbraw/zinc/09/31/48/560093148.db2.gz	DXLWJFRADBPGFX-ROUUACIJSA-N	-1	0	420.481	2.565	10	0	biogenic	HFAERM
Cc1c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2oc1C(=O)[O-]	ZINC000003044683	132262009	/nfs/dbraw/zinc/26/20/09/132262009.db2.gz	SDRZKHLLCVTXPC-UHFFFAOYSA-N	-1	0	400.456	2.950	10	0		HFAERM
Cc1cc(C(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c(C)n1C[C@@H]1CCCO1	ZINC000002650413	568796334	/nfs/dbraw/zinc/79/63/34/568796334.db2.gz	WDGNJLZPEBEIAF-HNNXBMFYSA-N	-1	0	409.442	2.575	10	0		HFAERM
CCOC(=O)[C@@H]1CCCN(c2ncc(NC(=O)c3cccs3)cc2C(=O)[O-])C1	ZINC000064978490	569140548	/nfs/dbraw/zinc/14/05/48/569140548.db2.gz	OEAWLPFCVIYCGA-GFCCVEGCSA-N	-1	0	403.460	2.873	10	0		HFAERM
CN(C[C@H]1COCCO1)c1ncc(NC(=O)c2ccc(Cl)cc2)cc1C(=O)[O-]	ZINC000064978843	569140666	/nfs/dbraw/zinc/14/06/66/569140666.db2.gz	JHPCQEZZJCDUGH-HNNXBMFYSA-N	-1	0	405.838	2.537	10	0		HFAERM
O=C([O-])CN(CCN1CCOCC1)C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000725240553	559056342	/nfs/dbraw/zinc/05/63/42/559056342.db2.gz	NBDFUQVVSCFESF-UHFFFAOYSA-N	-1	0	410.470	2.654	10	0		HFAERM
O=C([O-])C[C@@H]1CCN(C(=O)Nc2ccccc2)C[C@@H]1CC[NH+]1CCC(C(=O)[O-])CC1	ZINC000020462879	560707574	/nfs/dbraw/zinc/70/75/74/560707574.db2.gz	XNOLTPKHNAWFLO-ROUUACIJSA-N	-1	0	417.506	2.818	10	0	biogenic	HFAERM
CC(=O)Nc1cnc(N2CCN(CCOc3ccc(Cl)cc3)CC2)c(C(=O)[O-])c1	ZINC000035511061	569043039	/nfs/dbraw/zinc/04/30/39/569043039.db2.gz	BTWJHRSILJZVDT-UHFFFAOYSA-N	-1	0	418.881	2.593	10	0		HFAERM
C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](CC(=O)[O-])c3nc(NC(=O)C4CCC4)sc3C[C@H]12	ZINC000004222465	291226469	/nfs/dbraw/zinc/22/64/69/291226469.db2.gz	FIUBOQIGOFBUDN-ZPYSQEIBSA-N	-1	0	422.547	2.772	10	0		HFAERM
O=C([O-])[C@@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCCC4)ccc3n2)C1	ZINC000032918139	526274391	/nfs/dbraw/zinc/27/43/91/526274391.db2.gz	LNNFKZVPLAAQNI-MRXNPFEDSA-N	-1	0	403.504	2.710	10	0		HFAERM
O=C([O-])[C@@H](CC(=O)N1CCCC1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000585143234	559052240	/nfs/dbraw/zinc/05/22/40/559052240.db2.gz	MOBHJKDWEKRYEV-HXUWFJFHSA-N	-1	0	408.454	2.991	10	0		HFAERM
O=C([O-])[C@H]1CC[C@@H]2[C@H](C1)NC(=O)CN2C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000725240864	559067751	/nfs/dbraw/zinc/06/77/51/559067751.db2.gz	IWOQKGISBSTPMV-SZFUDVHCSA-N	-1	0	420.465	2.989	10	0		HFAERM
O=C([O-])c1nn(CC(=O)N2CCC(Cc3ccccc3)CC2)c(=O)c2ccccc21	ZINC000002634616	568791639	/nfs/dbraw/zinc/79/16/39/568791639.db2.gz	VAYXMQMOBSSLHS-UHFFFAOYSA-N	-1	0	405.454	2.576	10	0		HFAERM
CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	ZINC000675056489	569258171	/nfs/dbraw/zinc/25/81/71/569258171.db2.gz	RNEMCJYURPLMAO-XOBRGWDASA-N	-1	0	408.454	2.847	10	0		HFAERM
CC(=O)Oc1cc2c(cc1[C@@H](C1=C([O-])COC1=O)c1ccc3c(c1)OCO3)OCO2	ZINC000110333451	569359285	/nfs/dbraw/zinc/35/92/85/569359285.db2.gz	DXIRASVXEKAULA-IBGZPJMESA-N	-1	0	412.350	2.570	10	0		HFAERM
Cc1sc(-c2noc(C3CCC3)n2)cc1S(=O)(=O)N1CCC(C(=O)[O-])CC1	ZINC000032918218	526864960	/nfs/dbraw/zinc/86/49/60/526864960.db2.gz	BCSKQHMZVKIFGC-UHFFFAOYSA-N	-1	0	411.505	2.859	10	0		HFAERM
COc1ccc(S(=O)(=O)Nc2cnc(N3CCCC3)c(C(=O)[O-])c2)cc1Cl	ZINC000035397459	569034858	/nfs/dbraw/zinc/03/48/58/569034858.db2.gz	UAWOESJRQLFVAT-UHFFFAOYSA-N	-1	0	411.867	2.843	10	0		HFAERM
CCOC(=O)[C@H]1CCCN(c2ncc(NC(=O)c3ccc(F)cc3)cc2C(=O)[O-])C1	ZINC000064978487	569140499	/nfs/dbraw/zinc/14/04/99/569140499.db2.gz	ZYQHLERHJUAYAE-AWEZNQCLSA-N	-1	0	415.421	2.951	10	0		HFAERM
CNC(=O)[C@@H]1CC[C@@H](C(=O)[O-])N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	ZINC000675056486	569258143	/nfs/dbraw/zinc/25/81/43/569258143.db2.gz	RNEMCJYURPLMAO-VLIAUNLRSA-N	-1	0	408.454	2.847	10	0		HFAERM
COc1ccc(CCNc2nc(OCC(=O)[O-])cc(-c3cccnc3)n2)cc1OC	ZINC000073707505	523979045	/nfs/dbraw/zinc/97/90/45/523979045.db2.gz	IAOBIYUEPIYSPR-UHFFFAOYSA-N	-1	0	410.430	2.674	10	0		HFAERM
COc1ccc([C@@H](C)n2c(=O)c3cc(Cl)ccc3n(CC(=O)[O-])c2=O)cc1OC	ZINC000073659087	525170688	/nfs/dbraw/zinc/17/06/88/525170688.db2.gz	MZVBPBHHVNWGBF-LLVKDONJSA-N	-1	0	418.833	2.528	10	0		HFAERM
CCOC(=O)[C@@H]1CCCN(c2ncc(NC(=O)c3ccccc3F)cc2C(=O)[O-])C1	ZINC000064978488	569140493	/nfs/dbraw/zinc/14/04/93/569140493.db2.gz	PTYFYHCKMMLISW-CYBMUJFWSA-N	-1	0	415.421	2.951	10	0		HFAERM
O=C([O-])c1nn(CC(=O)Nc2ccc(Br)cc2F)c(=O)c2ccccc21	ZINC000003244894	568866865	/nfs/dbraw/zinc/86/68/65/568866865.db2.gz	ADAHOQSHHGYQFS-UHFFFAOYSA-N	-1	0	420.194	2.635	10	0		HFAERM
O=C([O-])[C@H]1CCCN(CCNC(=O)OCC2c3ccccc3-c3ccccc32)C1=O	ZINC000675056422	569258223	/nfs/dbraw/zinc/25/82/23/569258223.db2.gz	PVEMHUIJGYULTM-IBGZPJMESA-N	-1	0	408.454	2.848	10	0		HFAERM
Cc1sc(-c2noc(C3CCC3)n2)cc1S(=O)(=O)N1CCC[C@@H](C(=O)[O-])C1	ZINC000032918220	526865585	/nfs/dbraw/zinc/86/55/85/526865585.db2.gz	LFILGHPRJVAXTC-GFCCVEGCSA-N	-1	0	411.505	2.859	10	0		HFAERM
O=C([O-])COc1cc(C(F)(F)F)nc(N2CCN(c3cccc(Cl)c3)CC2)n1	ZINC000073710538	527616083	/nfs/dbraw/zinc/61/60/83/527616083.db2.gz	PHWDFLVIZYMIOA-UHFFFAOYSA-N	-1	0	416.787	2.939	10	0		HFAERM
CC(C)C[C@H](NC(=O)COc1ccc(C(=O)COc2ccccc2)c(O)c1)C(=O)[O-]	ZINC000002106578	569283107	/nfs/dbraw/zinc/28/31/07/569283107.db2.gz	ZEIDVTZSXGCZQR-SFHVURJKSA-N	-1	0	415.442	2.648	10	0		HFAERM
CC(C)[C@@H](C(=O)[O-])N1CC2=C(C1=O)[C@@H](c1ccccc1C(F)(F)F)NC(=O)N2C	ZINC000035841912	571317056	/nfs/dbraw/zinc/31/70/56/571317056.db2.gz	ARRCQNCSMWTSFV-CABCVRRESA-N	-1	0	411.380	2.607	10	0		HFAERM
CCCOc1ccc(Cn2c(=O)c3cc(Cl)ccc3n(CC(=O)[O-])c2=O)cc1	ZINC000073659032	520382088	/nfs/dbraw/zinc/38/20/88/520382088.db2.gz	FEXJGUUNNLNDKR-UHFFFAOYSA-N	-1	0	402.834	2.738	10	0		HFAERM
CC(C)CC(=O)Nc1ccc(C(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)cc1	ZINC000003352869	568886025	/nfs/dbraw/zinc/88/60/25/568886025.db2.gz	GYQMOOXTWFLNHO-UHFFFAOYSA-N	-1	0	407.426	2.962	10	0		HFAERM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC31NN1	ZINC000065740392	568940034	/nfs/dbraw/zinc/94/00/34/568940034.db2.gz	OCQCAIZRAFUGBU-JHMCBHKWSA-N	-1	0	420.594	2.892	10	0	in-vitro	HFAERM
O=C([O-])c1nn(Cc2cc3c(cc2Br)OCO3)c(=O)c2ccccc21	ZINC000008232007	568984282	/nfs/dbraw/zinc/98/42/82/568984282.db2.gz	QNXHCHVTBKLEFK-UHFFFAOYSA-N	-1	0	403.188	2.634	10	0		HFAERM
CC(=O)N[C@H](C(=O)O[C@H](/C=C/C=C\C=C\C(=O)[O-])[C@]1(C)CO1)[C@@H](C)c1ccccc1	ZINC000085543722	574416627	/nfs/dbraw/zinc/41/66/27/574416627.db2.gz	HGSOUJPIFSDBKJ-NXMDIZJTSA-N	-1	0	413.470	2.749	10	0	endogenous,in-man	HFAERM
O=C([O-])[C@H]1CC(=O)N(C2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)C1	ZINC000725262452	559170267	/nfs/dbraw/zinc/17/02/67/559170267.db2.gz	FXIKNZYTSBHETF-AWEZNQCLSA-N	-1	0	406.438	2.553	10	0		HFAERM
CC1(c2ccc(CCOc3ccc(C[C@H]4SC(=O)[N-]C4=O)cc3)nc2)OCCO1	ZINC000006202149	560205378	/nfs/dbraw/zinc/20/53/78/560205378.db2.gz	BKGURYFSOKOYPR-GOSISDBHSA-N	-1	0	414.483	2.817	10	0	in-vitro	HFAERM
O=C([O-])c1nn(CC(=O)NCCc2ccc(Cl)cc2Cl)c(=O)c2ccccc21	ZINC000002632962	568791386	/nfs/dbraw/zinc/79/13/86/568791386.db2.gz	MHWHWMMJSHYNTD-UHFFFAOYSA-N	-1	0	420.252	2.760	10	0		HFAERM
COc1cccc(Cn2c(=O)cc3[n-]n(-c4nc5ccccc5s4)c(=O)c3c2C)c1	ZINC000367906674	569030550	/nfs/dbraw/zinc/03/05/50/569030550.db2.gz	NHLYACFNHGJPEE-UHFFFAOYSA-O	-1	0	419.486	2.710	10	0		HFAERM
O=C([O-])C[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCS1(=O)=O	ZINC000669372214	569039257	/nfs/dbraw/zinc/03/92/57/569039257.db2.gz	LVUXMQFWQRXKER-CQSZACIVSA-N	-1	0	415.467	2.509	10	0		HFAERM
CN(C[C@@H]1COCCO1)c1ncc(NC(=O)c2cccc(Cl)c2)cc1C(=O)[O-]	ZINC000064978858	569140767	/nfs/dbraw/zinc/14/07/67/569140767.db2.gz	PJXHODOCZARXMU-OAHLLOKOSA-N	-1	0	405.838	2.537	10	0		HFAERM
Cc1c2c(cc(=O)n1CCc1cccs1)[n-]n(-c1nc3ccccc3s1)c2=O	ZINC000138039611	569359422	/nfs/dbraw/zinc/35/94/22/569359422.db2.gz	JJWPWVQUEUDEES-UHFFFAOYSA-O	-1	0	409.516	2.957	10	0		HFAERM
O=C([O-])[C@H]1C[C@@H]2CC[C@@H](CNC(=O)OCC3c4ccccc4-c4ccccc43)CN2N1	ZINC000675073229	569261387	/nfs/dbraw/zinc/26/13/87/569261387.db2.gz	HSKRECLSSUQBCF-PONJGIIJSA-N	-1	0	421.497	2.967	10	0		HFAERM
CS(=O)(=O)Nc1cc(C(=O)[O-])ccc1N1CCN(c2ccc(Cl)cc2)CC1	ZINC000032961828	525215100	/nfs/dbraw/zinc/21/51/00/525215100.db2.gz	QMNJNSSESMVTDZ-UHFFFAOYSA-N	-1	0	409.895	2.736	10	0		HFAERM
COc1ccc([C@H](C)n2c(=O)c3cc(Cl)ccc3n(CC(=O)[O-])c2=O)cc1OC	ZINC000073659085	525342647	/nfs/dbraw/zinc/34/26/47/525342647.db2.gz	MZVBPBHHVNWGBF-NSHDSACASA-N	-1	0	418.833	2.528	10	0		HFAERM
CC(C)(C)OC(=O)Cn1cc(-c2ccc(Br)nc2)cc(C(=O)[O-])c1=O	ZINC000725262221	559167864	/nfs/dbraw/zinc/16/78/64/559167864.db2.gz	FWTOQCGZURTBIP-UHFFFAOYSA-N	-1	0	409.236	2.713	10	0		HFAERM
C[C@@H]1CCc2c(sc3[nH]c(Cn4nc(C(=O)[O-])c5ccccc5c4=O)nc(=O)c23)C1	ZINC000003272556	568870578	/nfs/dbraw/zinc/87/05/78/568870578.db2.gz	GVKUGGWBFBNLRW-SNVBAGLBSA-N	-1	0	422.466	2.566	10	0		HFAERM
O=C([O-])[C@@H]1C[C@H]2CC[C@@H](CNC(=O)OCC3c4ccccc4-c4ccccc43)CN2N1	ZINC000675073228	569261403	/nfs/dbraw/zinc/26/14/03/569261403.db2.gz	HSKRECLSSUQBCF-DMPWYTOCSA-N	-1	0	421.497	2.967	10	0		HFAERM
O=C([O-])[C@H](Cc1cncn1C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	ZINC000071788226	558911969	/nfs/dbraw/zinc/91/19/69/558911969.db2.gz	TWFQFHSXBVDRKI-IBGZPJMESA-N	-1	0	423.425	2.990	10	0		HFAERM
O=C([O-])c1nn(CC(=O)Nc2nc(-c3ccccc3)cs2)c(=O)c2ccccc21	ZINC000003223125	568847350	/nfs/dbraw/zinc/84/73/50/568847350.db2.gz	BHRYSQZNDQWDQZ-UHFFFAOYSA-N	-1	0	406.423	2.857	10	0		HFAERM
CC1(C)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@]2(C(=O)[O-])O1	ZINC000253537524	569251050	/nfs/dbraw/zinc/25/10/50/569251050.db2.gz	LIMGICFXHVUYQP-DYEQAESSSA-N	-1	0	420.477	2.942	10	0		HFAERM
Cc1c2c(cc(=O)n1Cc1ccc(F)cc1)[n-]n(-c1nc3ccccc3s1)c2=O	ZINC000137894178	569359420	/nfs/dbraw/zinc/35/94/20/569359420.db2.gz	OSBGRRYSULBAFR-UHFFFAOYSA-O	-1	0	407.450	2.840	10	0		HFAERM
Cc1c2c(cc(=O)n1CCc1ccc(O)cc1)[n-]n(-c1nc3ccccc3s1)c2=O	ZINC000137897500	569359447	/nfs/dbraw/zinc/35/94/47/569359447.db2.gz	HHFMXGWIVOKZGU-UHFFFAOYSA-O	-1	0	419.486	2.601	10	0		HFAERM
CC[C@H](C)Oc1ccc(-c2nnc(CCC(=O)NC[C@H]3CCCO3)c(=O)[n-]2)cc1	ZINC000034763716	557461209	/nfs/dbraw/zinc/46/12/09/557461209.db2.gz	VYFYWUPRLUCVIP-WMLDXEAASA-N	-1	0	400.479	2.649	10	0		HFAERM
O=C([O-])[C@@H]1CC[C@@H]2[C@@H](C1)NC(=O)CN2C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000725240865	559067700	/nfs/dbraw/zinc/06/77/00/559067700.db2.gz	IWOQKGISBSTPMV-XMDBHEJHSA-N	-1	0	420.465	2.989	10	0		HFAERM
Cc1cc(-n2c(C)cc(C(=O)Cn3nc(C(=O)[O-])c4ccccc4c3=O)c2C)no1	ZINC000003554937	568915173	/nfs/dbraw/zinc/91/51/73/568915173.db2.gz	PTCTXSYZYFNEBR-UHFFFAOYSA-N	-1	0	406.398	2.682	10	0		HFAERM
CNC(=O)[C@@H]1CC[C@H](C(=O)[O-])N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	ZINC000675056484	569258148	/nfs/dbraw/zinc/25/81/48/569258148.db2.gz	RNEMCJYURPLMAO-JLTOFOAXSA-N	-1	0	408.454	2.847	10	0		HFAERM
O=C([O-])[C@@H]1CCCN(CCNC(=O)OCC2c3ccccc3-c3ccccc32)C1=O	ZINC000675056424	569258159	/nfs/dbraw/zinc/25/81/59/569258159.db2.gz	PVEMHUIJGYULTM-LJQANCHMSA-N	-1	0	408.454	2.848	10	0		HFAERM
O=C([O-])C[C@H](NCc1ccccc1)C(=O)c1ccn(S(=O)(=O)c2ccccc2)c1	ZINC000048546648	569358704	/nfs/dbraw/zinc/35/87/04/569358704.db2.gz	VVPHURPRHYRQAJ-IBGZPJMESA-N	-1	0	412.467	2.541	10	0		HFAERM
COc1cccc(C(=O)CSC[C@@H](Cc2ccccc2)C(=O)NCC(=O)[O-])c1	ZINC000065748843	569393523	/nfs/dbraw/zinc/39/35/23/569393523.db2.gz	LYFBMQMMAFLEHC-QGZVFWFLSA-N	-1	0	401.484	2.671	10	0	in-vitro	HFAERM
O=C([O-])c1cn(CC(=O)N(Cc2ccccc2)c2ccc(Br)cc2)nn1	ZINC000228995124	526401352	/nfs/dbraw/zinc/40/13/52/526401352.db2.gz	XSWKFFIRULPXIT-UHFFFAOYSA-N	-1	0	415.247	2.972	10	0		HFAERM
Cc1sc(-c2noc(C3CCC3)n2)cc1S(=O)(=O)N1CCC[C@H](C(=O)[O-])C1	ZINC000032918221	526865033	/nfs/dbraw/zinc/86/50/33/526865033.db2.gz	LFILGHPRJVAXTC-LBPRGKRZSA-N	-1	0	411.505	2.859	10	0		HFAERM
Cc1nnc2n1C[C@H](C(=O)[O-])N(C(=O)OCC1c3ccccc3-c3ccccc31)C2	ZINC000400367744	558702140	/nfs/dbraw/zinc/70/21/40/558702140.db2.gz	REEFESJASHDRPY-LJQANCHMSA-N	-1	0	404.426	2.804	10	0		HFAERM
O=C([O-])CNC(=O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1	ZINC000725240542	559056272	/nfs/dbraw/zinc/05/62/72/559056272.db2.gz	MVTCIYCHEAEQFV-UHFFFAOYSA-N	-1	0	408.454	2.848	10	0		HFAERM
CCOC(=O)C1CCN(c2ncc(NC(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1	ZINC000064978549	569140613	/nfs/dbraw/zinc/14/06/13/569140613.db2.gz	GJUIBBIRHIJPRT-UHFFFAOYSA-N	-1	0	415.421	2.951	10	0		HFAERM
CN(C[C@@H]1COCCO1)c1ncc(NC(=O)c2ccccc2Cl)cc1C(=O)[O-]	ZINC000064978838	569140656	/nfs/dbraw/zinc/14/06/56/569140656.db2.gz	MDUJOAYJPCZRMB-CYBMUJFWSA-N	-1	0	405.838	2.537	10	0		HFAERM
O=C([O-])[C@@H]1C[C@@H]2CC[C@@H](CNC(=O)OCC3c4ccccc4-c4ccccc43)CN2N1	ZINC000675073230	569261321	/nfs/dbraw/zinc/26/13/21/569261321.db2.gz	HSKRECLSSUQBCF-WCJKSRRJSA-N	-1	0	421.497	2.967	10	0		HFAERM
O=C([O-])C[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCS1(=O)=O	ZINC000669372206	569039235	/nfs/dbraw/zinc/03/92/35/569039235.db2.gz	LVUXMQFWQRXKER-AWEZNQCLSA-N	-1	0	415.467	2.509	10	0		HFAERM