smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@H](CSc2cn[nH]n2)C(=O)[O-])c(F)c1	ZINC000003815828	561682990	/nfs/dbraw/zinc/68/29/90/561682990.db2.gz	ZBZHWMKFQIBCFP-JOCHJYFZSA-N	-1	0	549.588	2.412	1	30		KEEFRM
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCSc2nn[nH]n2)C(=O)[O-])c(F)c1	ZINC000003832380	561683607	/nfs/dbraw/zinc/68/36/07/561683607.db2.gz	BWVROJGHQHMWET-NRFANRHFSA-N	-1	0	564.603	2.197	1	30		KEEFRM
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@H](CCCc2nn[nH]n2)C(=O)[O-])c(F)c1	ZINC000003832383	561683615	/nfs/dbraw/zinc/68/36/15/561683615.db2.gz	HHKITHPZADYETO-JOCHJYFZSA-N	-1	0	546.563	2.038	1	30		KEEFRM
C=C[C@]1(C)C[C@@H](OC([O-])=NC(=O)c2ccc(N)nn2)[C@@]2(C)[C@@H]3C(=O)[C@@H](O)C[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O	ZINC000003955188	561690790	/nfs/dbraw/zinc/69/07/90/561690790.db2.gz	PERZNADJRXUFKZ-YEAQTOLVSA-N	-1	0	500.596	2.259	1	30		KEEFRM
C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c([O-])c(C(C)=NOCC)c(=O)oc3c2C)OC(C)(C)[C@@H]1OC	ZINC000003981086	561692537	/nfs/dbraw/zinc/69/25/37/561692537.db2.gz	ZZAHTEYWLLAGIE-KMGSNMQYSA-N	-1	0	548.545	2.117	1	30		KEEFRM
C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c([O-])c(C(C)=NOC)c(=O)oc3c2C)OC2(CCCC2)[C@@H]1OC	ZINC000003981087	561692509	/nfs/dbraw/zinc/69/25/09/561692509.db2.gz	KZLWAMVQBQRSIR-DFZUUQEWSA-N	-1	0	560.556	2.261	1	30		KEEFRM
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCCSc2nc(=O)[nH][nH]2)C(=O)[O-])c(F)c1	ZINC000004812222	561695386	/nfs/dbraw/zinc/69/53/86/561695386.db2.gz	PHXXJUHTYFOBAG-QFIPXVFZSA-N	-1	0	593.641	2.486	1	30		KEEFRM
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000013731971	561725288	/nfs/dbraw/zinc/72/52/88/561725288.db2.gz	KPRXEDVYFBNSDJ-MLNNCEHLSA-N	-1	0	523.696	2.435	1	30		KEEFRM
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)N[C@H](CC(C)C)C(=O)[O-]	ZINC000013731974	561725338	/nfs/dbraw/zinc/72/53/38/561725338.db2.gz	KPRXEDVYFBNSDJ-MBDNFAEBSA-N	-1	0	523.696	2.435	1	30		KEEFRM
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)NCC(=O)[O-])c(C(F)(F)F)c1	ZINC000013746758	561726841	/nfs/dbraw/zinc/72/68/41/561726841.db2.gz	XYRIJVIAAPBLHF-UHFFFAOYSA-N	-1	0	508.478	2.253	1	30		KEEFRM
O=C([O-])[C@@H](CC#CCN1CCOCC1)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1	ZINC000026008386	561765788	/nfs/dbraw/zinc/76/57/88/561765788.db2.gz	AWDSUFIHUSMPAR-OAQYLSRUSA-N	-1	0	550.431	2.159	1	30		KEEFRM
O=C([O-])[C@H](CC#CCN1CCOCC1)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1	ZINC000026008392	561765730	/nfs/dbraw/zinc/76/57/30/561765730.db2.gz	AWDSUFIHUSMPAR-NRFANRHFSA-N	-1	0	550.431	2.159	1	30		KEEFRM
Cc1nc(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N/OCCF)c4csc(N)n4)[C@H]3CC2)sc1C	ZINC000026146235	561767141	/nfs/dbraw/zinc/76/71/41/561767141.db2.gz	IFPZMCHIKPHUHI-OBOWJLOZSA-N	-1	0	540.624	2.067	1	30		KEEFRM
Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc5ccc(N)cc5s4)CC[C@H]23)cs1	ZINC000026155377	561768088	/nfs/dbraw/zinc/76/80/88/561768088.db2.gz	OIELTCZWVPNKSF-SEKOALQBSA-N	-1	0	577.645	2.185	1	30		KEEFRM
CCCCOC(=O)c1csc(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N/OCCF)c4csc(N)n4)[C@H]3CC2)n1	ZINC000026159776	561768503	/nfs/dbraw/zinc/76/85/03/561768503.db2.gz	LPWKYAFJUZBFCI-WTKUFTMJSA-N	-1	0	612.687	2.407	1	30		KEEFRM
CCCCC/C=C/C(=O)N(O)CCCNC(=O)CC(O)(CC(=O)NCCCN(O)C(=O)/C=C/CCCCC)C(=O)[O-]	ZINC000026177723	561771093	/nfs/dbraw/zinc/77/10/93/561771093.db2.gz	ZYPXWYPUWAXTQR-JOBJLJCHSA-N	-1	0	584.711	2.304	1	30		KEEFRM
O=C([O-])C(O)(CC(=O)NCCCCN(O)C(=O)/C=C/c1ccccc1)CC(=O)NCCCCN(O)C(=O)/C=C/c1ccccc1	ZINC000026187044	561772734	/nfs/dbraw/zinc/77/27/34/561772734.db2.gz	XHYPIYRXLIHWDF-YTEMWHBBSA-N	-1	0	624.691	2.238	1	30		KEEFRM
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CNC(=O)N=S(=O)([O-])c2ccc(Cl)cc2)C(=O)NO)cc1	ZINC000026252400	561774386	/nfs/dbraw/zinc/77/43/86/561774386.db2.gz	IKGRNTUENROFIR-OAQYLSRUSA-N	-1	0	641.080	2.035	1	30		KEEFRM
O=C[C@H](CC(=O)[O-])NC(=O)Cn1c(=O)c(NC(=O)CCc2ccccc2)ccc1CCc1ccccc1	ZINC000026288211	561780053	/nfs/dbraw/zinc/78/00/53/561780053.db2.gz	MRAXRWPDPQKROS-QFIPXVFZSA-N	-1	0	503.555	2.363	1	30		KEEFRM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3ncc(C(F)(F)F)s3)CC[C@H]12)c1csc(N)n1	ZINC000026404410	561789451	/nfs/dbraw/zinc/78/94/51/561789451.db2.gz	YLPBTOZRSUXUNU-IGYPRZDHSA-N	-1	0	548.550	2.129	1	30		KEEFRM
CSCC[C@H](NC(=O)c1cccc(CNC(=O)[C@H](CS)NC(=O)OCc2ccccc2)c1)C(=O)[O-]	ZINC000026575807	561799557	/nfs/dbraw/zinc/79/95/57/561799557.db2.gz	DAJCLIQOVIHIET-PMACEKPBSA-N	-1	0	519.645	2.464	1	30		KEEFRM
C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@H](OC(=O)N[C@@H](CS)Cc2ccccc2)C[C@H]1C(=O)[O-]	ZINC000026577804	561802347	/nfs/dbraw/zinc/80/23/47/561802347.db2.gz	DLJQWTYQJUYEKO-IZFXNUPESA-N	-1	0	557.669	2.372	1	30		KEEFRM
C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@H](OC(=O)N[C@H](CS)Cc2ccccc2)C[C@H]1C(=O)[O-]	ZINC000026577805	561802294	/nfs/dbraw/zinc/80/22/94/561802294.db2.gz	DLJQWTYQJUYEKO-OLCDPMAZSA-N	-1	0	557.669	2.372	1	30		KEEFRM
C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)C[C@H]1C(=O)[O-]	ZINC000026579725	561805131	/nfs/dbraw/zinc/80/51/31/561805131.db2.gz	YOWOQWLJRHUIFT-GXWFBMCDSA-N	-1	0	541.670	2.010	1	30		KEEFRM
C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@@H](NC(=O)[C@H](CS)Cc2ccccc2)C[C@H]1C(=O)[O-]	ZINC000026579726	561805106	/nfs/dbraw/zinc/80/51/06/561805106.db2.gz	YOWOQWLJRHUIFT-NHKCCNDQSA-N	-1	0	541.670	2.010	1	30		KEEFRM
CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CN(CCS)C(=O)OC(C)(C)C)C(=O)[O-]	ZINC000026643684	561807061	/nfs/dbraw/zinc/80/70/61/561807061.db2.gz	YWKGATWBJVCPTB-OALUTQOASA-N	-1	0	525.693	2.429	1	30		KEEFRM
NC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1	ZINC000026997569	561833533	/nfs/dbraw/zinc/83/35/33/561833533.db2.gz	SOPDPCOBVSOXIM-ZDXQCDESSA-N	-1	0	635.640	2.429	1	30		KEEFRM
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)CCc1ccccc1)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1	ZINC000027094217	561837707	/nfs/dbraw/zinc/83/77/07/561837707.db2.gz	ZEVITBRWABIHBJ-GSDHBNRESA-N	-1	0	598.766	2.273	1	30		KEEFRM
CC(C)C[C@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)OC(C)(C)C)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1	ZINC000027101335	561838815	/nfs/dbraw/zinc/83/88/15/561838815.db2.gz	WNQVKQXJPZWMHG-HKBOAZHASA-N	-1	0	566.721	2.049	1	30		KEEFRM
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)OC(C)(C)C)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1	ZINC000027101340	561838780	/nfs/dbraw/zinc/83/87/80/561838780.db2.gz	WNQVKQXJPZWMHG-ACRUOGEOSA-N	-1	0	566.721	2.049	1	30		KEEFRM
COC(=O)c1ccc(CCNC(=O)[C@@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)OCC(C)C)c(Cl)c1	ZINC000027102397	561839188	/nfs/dbraw/zinc/83/91/88/561839188.db2.gz	OAZXWBLENZSFCH-XPWALMASSA-N	-1	0	659.202	2.346	1	30		KEEFRM
COC(=O)c1ccc(CCNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)OCC(C)C)c(Cl)c1	ZINC000027102401	561839146	/nfs/dbraw/zinc/83/91/46/561839146.db2.gz	OAZXWBLENZSFCH-VJBWXMMDSA-N	-1	0	659.202	2.346	1	30		KEEFRM
COC(=O)c1ccc(CCNC(=O)[C@@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)OCC(C)C)c(Cl)c1	ZINC000027102405	561839126	/nfs/dbraw/zinc/83/91/26/561839126.db2.gz	OAZXWBLENZSFCH-RJGXRXQPSA-N	-1	0	659.202	2.346	1	30		KEEFRM
COC(=O)c1ccc(CCNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)OCC(C)C)c(Cl)c1	ZINC000027102407	561839127	/nfs/dbraw/zinc/83/91/27/561839127.db2.gz	OAZXWBLENZSFCH-VABKMULXSA-N	-1	0	659.202	2.346	1	30		KEEFRM
CC(C)C[C@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)OC(C)(C)C)C(=O)N[C@@H](CS)C(=O)NCc1ccccc1	ZINC000027105749	561839953	/nfs/dbraw/zinc/83/99/53/561839953.db2.gz	IVPGWQINJKEEMV-AABGKKOBSA-N	-1	0	552.694	2.006	1	30		KEEFRM
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)OC(C)(C)C)C(=O)N[C@@H](CS)C(=O)NCc1ccccc1	ZINC000027105752	561840001	/nfs/dbraw/zinc/84/00/01/561840001.db2.gz	IVPGWQINJKEEMV-UFYCRDLUSA-N	-1	0	552.694	2.006	1	30		KEEFRM
CC(=O)N[C@@H](CSCC1=C(C)C=C2C1=C(C)C1(CC1)[C@@](C)(O)C2=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000027106514	561840281	/nfs/dbraw/zinc/84/02/81/561840281.db2.gz	NNQAUEBHERWDAJ-DJWGBOQKSA-N	-1	0	708.878	2.370	1	30		KEEFRM
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CSc2cn[nH]n2)C(=O)[O-])c(F)c1	ZINC000027215678	561848318	/nfs/dbraw/zinc/84/83/18/561848318.db2.gz	ZBZHWMKFQIBCFP-QFIPXVFZSA-N	-1	0	549.588	2.412	1	30		KEEFRM
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCCc2nn[nH]n2)C(=O)[O-])c(F)c1	ZINC000027302742	561849262	/nfs/dbraw/zinc/84/92/62/561849262.db2.gz	HHKITHPZADYETO-QFIPXVFZSA-N	-1	0	546.563	2.038	1	30		KEEFRM
Nc1nc(/C(=N/O[C@H](C(=O)[O-])c2cc(O)c(O)c(F)c2)C(=O)N[C@@H]2C(=O)[C@H]3C(C(=O)[O-])=C(C[n+]4ccc5ccccc5c4)CS[C@H]23)cs1	ZINC000027305939	561849634	/nfs/dbraw/zinc/84/96/34/561849634.db2.gz	TVZDORPFUMOIRJ-PHPOKGTFSA-O	-1	0	694.699	2.143	1	30		KEEFRM
CC(C)(C)OC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000027518518	561862427	/nfs/dbraw/zinc/86/24/27/561862427.db2.gz	YSNFTNHTIDTYQW-HBMCJLEFSA-N	-1	0	531.631	2.055	1	30		KEEFRM
C[C@H](NC(=O)C(=O)Nc1ccccc1C(F)(F)F)C(=O)N[C@@H](CC(=O)[O-])C(=O)COc1c(F)c(F)cc(F)c1F	ZINC000028526433	561932047	/nfs/dbraw/zinc/93/20/47/561932047.db2.gz	UZNQNAUPHNMEHI-XPTSAGLGSA-N	-1	0	581.397	2.313	1	30		KEEFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=[NH+]CC(F)CN2)c1)c1cc(Cl)cc(Cl)c1[O-]	ZINC000028714186	561954804	/nfs/dbraw/zinc/95/48/04/561954804.db2.gz	XXOIQPIKLKAJIY-QGZVFWFLSA-N	-1	0	526.352	2.279	1	30		KEEFRM
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cccc(NC2=[NH+]CC(F)CN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000028714221	561954812	/nfs/dbraw/zinc/95/48/12/561954812.db2.gz	AFUIMRFSSKKBHP-KRWDZBQOSA-N	-1	0	570.803	2.389	1	30		KEEFRM
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]CC(F)CN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000028714228	561954779	/nfs/dbraw/zinc/95/47/79/561954779.db2.gz	ILGKSKZHUCGGFE-KRWDZBQOSA-N	-1	0	586.802	2.094	1	30		KEEFRM
CNC(=S)N/N=C/c1cc2c(c(O)c1C(=O)[O-])-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(O)c(C)c(O)cc1C3=O	ZINC000028762383	561958431	/nfs/dbraw/zinc/95/84/31/561958431.db2.gz	GNMGEMXJINLKFD-BEJOPBHTSA-N	-1	0	577.571	2.493	1	30		KEEFRM
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c(O)cc1C3=O)-c1c(cc(/C=N/NC(N)=S)c(C(=O)[O-])c1O)CC2	ZINC000028764596	561959125	/nfs/dbraw/zinc/95/91/25/561959125.db2.gz	MVKAFEFTXONHLO-HBRQFSJYSA-N	-1	0	563.544	2.232	1	30		KEEFRM
CC(C)CCn1nc(-c2cccs2)c(=O)c(C2=NS(=O)(=O)c3cc(OCC(=O)NO)ccc3N2)c1[O-]	ZINC000029128422	562000844	/nfs/dbraw/zinc/00/08/44/562000844.db2.gz	QQQNUPKTFJRVEI-UHFFFAOYSA-N	-1	0	533.588	2.169	1	30		KEEFRM
COC[C@H]1OC(=O)C(CN2CCC(C(=O)[O-])CC2)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C	ZINC000029134535	562004205	/nfs/dbraw/zinc/00/42/05/562004205.db2.gz	CKMRQMKRECHPQM-GXVQPTNUSA-N	-1	0	559.612	2.049	1	30		KEEFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCON=C3c4ccccc4-c4ccccc43)[C@@H]2SC1	ZINC000029204665	562004896	/nfs/dbraw/zinc/00/48/96/562004896.db2.gz	PTCZFQIKNRTFDV-DHLKQENFSA-N	-1	0	521.551	2.128	1	30		KEEFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCON=C3c4ccccc4-c4ccccc43)[C@H]2SC1	ZINC000029204670	562004928	/nfs/dbraw/zinc/00/49/28/562004928.db2.gz	PTCZFQIKNRTFDV-WIOPSUGQSA-N	-1	0	521.551	2.128	1	30		KEEFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCON=C3c4ccccc4-c4ccccc43)[C@@H]2SC1	ZINC000029204674	562004895	/nfs/dbraw/zinc/00/48/95/562004895.db2.gz	PTCZFQIKNRTFDV-RDGATRHJSA-N	-1	0	521.551	2.128	1	30		KEEFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCON=C3c4ccccc4-c4ccccc43)[C@H]2SC1	ZINC000029204679	562005057	/nfs/dbraw/zinc/00/50/57/562005057.db2.gz	PTCZFQIKNRTFDV-RCZVLFRGSA-N	-1	0	521.551	2.128	1	30		KEEFRM
C=CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c([O-])c(C(=O)OCC)c(=O)oc3c2C)OC(C)(C)[C@@H]1OC	ZINC000029396538	562018732	/nfs/dbraw/zinc/01/87/32/562018732.db2.gz	YVDPRMNRANWEIK-RKCFAAOBSA-N	-1	0	537.518	2.086	1	30		KEEFRM
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CCCCCCCC/C=C\CCCCC/C=C\C(=O)OC[C@@H](O)CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000049771260	562678080	/nfs/dbraw/zinc/67/80/80/562678080.db2.gz	SLLUCXWUVLZIKL-QQWRIGHFSA-N	-1	0	580.737	2.416	1	30		KEEFRM
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(N3CCC[C@@H]3C(=O)[O-])C(=C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000049771656	562678243	/nfs/dbraw/zinc/67/82/43/562678243.db2.gz	FIMPZIREIOAGLU-VQNMCMDQSA-N	-1	0	643.734	2.311	1	30		KEEFRM
C/C(=C/[C@H]1O[C@]23O[C@@]4(CC[C@]5(C)C(=O)[C@](C)(O)[C@H]1[C@@H]52)C[C@]12OC(=O)C[C@H]1OC(C)(C)[C@@H]2CC=C4C3=O)C(=O)[O-]	ZINC000049780345	562681627	/nfs/dbraw/zinc/68/16/27/562681627.db2.gz	GBIGSKNEWMRPTE-HLVFYAQTSA-N	-1	0	542.581	2.016	1	30		KEEFRM
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C=C1[C@@H]([C@]2(C)[C@H]3CC(=O)OC[C@@]3(C)OC(=O)C[C@H]2OC(C)=O)[C@H](C(=O)[O-])[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O	ZINC000049898220	562692328	/nfs/dbraw/zinc/69/23/28/562692328.db2.gz	ZHJKMSVGLWGKEY-KQEAZMTOSA-N	-1	0	688.723	2.486	1	30		KEEFRM
C=C1[C@@H]([C@]2(C)[C@H]3CC(=O)OC[C@@]3(C)OC(=O)C[C@H]2OC(C)=O)[C@H](C(=O)[O-])[C@H](OC(=O)[C@H](O)[C@@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O	ZINC000049898221	562692344	/nfs/dbraw/zinc/69/23/44/562692344.db2.gz	ZHJKMSVGLWGKEY-HIVDRHGWSA-N	-1	0	688.723	2.486	1	30		KEEFRM
C=C1[C@@H]([C@]2(C)[C@@H](CC(=O)OC)[C@]3(C)CO[C@](O)(C[C@@H]2OC(C)=O)O3)[C@@H](C(=O)[O-])[C@H](OC(=O)[C@@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O	ZINC000049899623	562693287	/nfs/dbraw/zinc/69/32/87/562693287.db2.gz	ZIYWDKVHDARISA-PYEJWWCZSA-N	-1	0	720.765	2.252	1	30		KEEFRM
C=C1[C@@H]([C@]2(C)[C@@H](CC(=O)OC)[C@]3(C)CO[C@](O)(C[C@@H]2OC(C)=O)O3)[C@@H](C(=O)[O-])[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O	ZINC000049899624	562693291	/nfs/dbraw/zinc/69/32/91/562693291.db2.gz	ZIYWDKVHDARISA-WGVGQEDZSA-N	-1	0	720.765	2.252	1	30		KEEFRM
CCCCCCCCCCc1cn(-c2nc3c(ncn3[C@@H]3O[C@H](COS(=O)(=O)[N-]C(=O)c4ccccc4O)[C@@H](O)[C@H]3O)c(N)n2)nn1	ZINC000058506765	562698336	/nfs/dbraw/zinc/69/83/36/562698336.db2.gz	QRLJNXPKTXILSX-WBMMKZCBSA-N	-1	0	673.753	2.263	1	30		KEEFRM
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](C)O1	ZINC000058562474	562699300	/nfs/dbraw/zinc/69/93/00/562699300.db2.gz	PXKNMUUIFRQWIN-SJBPOJLYSA-N	-1	0	689.539	2.197	1	30		KEEFRM
Cc1c(Cl)nc(NCC(N)=O)c(=O)n1CC(=O)Nc1ccccc1C(=O)[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1	ZINC000058583129	562700033	/nfs/dbraw/zinc/70/00/33/562700033.db2.gz	BEWXFUMBMSAXHV-UHFFFAOYSA-N	-1	0	600.963	2.453	1	30		KEEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@H](c1ccccc1)n1c(C)c(Cl)nc(NCCN2CCOCC2)c1=O)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000058591808	562700518	/nfs/dbraw/zinc/70/05/18/562700518.db2.gz	JKZXFYLCSZMQAB-WOIMOHSLSA-N	-1	0	619.144	2.048	1	30		KEEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H](c1ccccc1)n1c(C)c(Cl)nc(NCCN2CCOCC2)c1=O)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000064373546	562704932	/nfs/dbraw/zinc/70/49/32/562704932.db2.gz	JKZXFYLCSZMQAB-QJCIYXEWSA-N	-1	0	619.144	2.048	1	30		KEEFRM
CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C[C@@H]1C(N)=NOC	ZINC000064559616	562708446	/nfs/dbraw/zinc/70/84/46/562708446.db2.gz	FGYJHJCPHPDDQB-FTSBASOASA-N	-1	0	518.452	2.249	1	30		KEEFRM
CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C[C@H]1C(N)=NOC	ZINC000064559618	562708451	/nfs/dbraw/zinc/70/84/51/562708451.db2.gz	FGYJHJCPHPDDQB-BZXHGZJKSA-N	-1	0	518.452	2.249	1	30		KEEFRM
CCON=C(N)[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C/C1=N\OC	ZINC000064559619	562708416	/nfs/dbraw/zinc/70/84/16/562708416.db2.gz	QGYJESKJTKPNNK-BZXHGZJKSA-N	-1	0	518.452	2.249	1	30		KEEFRM
CCON=C(N)[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C/C1=N\OC	ZINC000064559622	562708428	/nfs/dbraw/zinc/70/84/28/562708428.db2.gz	QGYJESKJTKPNNK-FTSBASOASA-N	-1	0	518.452	2.249	1	30		KEEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CN4C(=O)/C(=N\NC(=S)NOC)c5cc(C)ccc54)CC3)cc21	ZINC000066078315	562710406	/nfs/dbraw/zinc/71/04/06/562710406.db2.gz	RQTDPHVPDZDJHX-KRUMMXJUSA-N	-1	0	595.657	2.023	1	30		KEEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CN4C(=O)/C(=N\NC(=S)NO)c5cc(Cl)ccc54)CC3)cc21	ZINC000066079195	562710577	/nfs/dbraw/zinc/71/05/77/562710577.db2.gz	LEZGXXPMLUYPNX-IADYIPOJSA-N	-1	0	602.048	2.196	1	30		KEEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CN4C(=O)/C(=N\NC(=S)NOC)c5cc(Cl)ccc54)CC3)cc21	ZINC000066079197	562710576	/nfs/dbraw/zinc/71/05/76/562710576.db2.gz	CIAVIPRWXMSIBY-WMMMYUQOSA-N	-1	0	616.075	2.368	1	30		KEEFRM
CONC(=S)N/N=C1\C(=O)N(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)c2ccc(C)cc21	ZINC000066080162	562710708	/nfs/dbraw/zinc/71/07/08/562710708.db2.gz	BTKYXLBUPYIDTM-GDWJVWIDSA-N	-1	0	607.668	2.338	1	30		KEEFRM
CONC(=S)N/N=C1\C(=O)N(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)c2ccc(F)cc21	ZINC000066098088	562710890	/nfs/dbraw/zinc/71/08/90/562710890.db2.gz	YTEMKDHPNZTWFW-QLTSDVKISA-N	-1	0	611.631	2.169	1	30		KEEFRM
Cc1ccc2c(c1)/C(=N/NC(=S)NO)C(=O)N2CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	ZINC000066098091	562710889	/nfs/dbraw/zinc/71/08/89/562710889.db2.gz	FEGIFZOASPPESR-KRUMMXJUSA-N	-1	0	593.641	2.166	1	30		KEEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CN4C(=O)/C(=N\NC(=S)NO)c5cc(C)ccc54)[C@H](C)C3)c(F)c21	ZINC000066098611	562710942	/nfs/dbraw/zinc/71/09/42/562710942.db2.gz	WFTNEOCPVILAPJ-DBGHJPGISA-N	-1	0	613.647	2.378	1	30		KEEFRM
COc1c(N2CCN(CCN3c4ccc(F)cc4/C(=N/NC(N)=S)C3=O)CC2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000066100065	562711193	/nfs/dbraw/zinc/71/11/93/562711193.db2.gz	WQLZIWJYBZIGNK-NVMPUMLXSA-N	-1	0	625.658	2.028	1	30		KEEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CN4C(=O)/C(=N\NC(=S)NO)c5cc(F)ccc54)[C@H](C)C3)c(F)c21	ZINC000066101497	562711371	/nfs/dbraw/zinc/71/13/71/562711371.db2.gz	BYGDFBCJHBCPLG-DUXISSNBSA-N	-1	0	617.610	2.209	1	30		KEEFRM
CC(C)Oc1c2ccc(CN3CCC3)cc2c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000071280789	562716626	/nfs/dbraw/zinc/71/66/26/562716626.db2.gz	JHZMDVOBBGFLGF-QZDXGZOUSA-N	-1	0	591.661	2.267	1	30		KEEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5cc(F)ccc5c(Cl)c4C[C@H]3C[C@@H]12	ZINC000071281047	562716579	/nfs/dbraw/zinc/71/65/79/562716579.db2.gz	NPNXKOUKHVFVLG-SJOVEKLFSA-N	-1	0	516.909	2.066	1	30		KEEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(cc5ccc(-c6cccnc6)cc5c4O)C[C@H]3C[C@@H]12	ZINC000071294628	562716964	/nfs/dbraw/zinc/71/69/64/562716964.db2.gz	SJSUYBDVWSSIJX-FVJNVVATSA-N	-1	0	541.560	2.336	1	30		KEEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5cc(CN6CCC6)ccc5c(Cl)c4C[C@H]3C[C@@H]12	ZINC000071296080	562717415	/nfs/dbraw/zinc/71/74/15/562717415.db2.gz	YZSYQRJRZOVMOQ-PYDSOPTGSA-N	-1	0	568.026	2.133	1	30		KEEFRM
N#Cc1ccc(C(=O)N2CCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)[N-]C(=O)NC3=O)CC2)cc1	ZINC000072107419	562721257	/nfs/dbraw/zinc/72/12/57/562721257.db2.gz	QPEQHAHYPSQKRM-UHFFFAOYSA-N	-1	0	509.522	2.370	1	30		KEEFRM
COc1ccc(CN2CCN(CCOc3ccc(C(=O)N=C(N)N)cc3[N-]S(=O)(=O)c3ccc(C)cc3)CC2)c(OC)c1OC	ZINC000072116409	562723127	/nfs/dbraw/zinc/72/31/27/562723127.db2.gz	ZWWMKZCRQWIVFE-UHFFFAOYSA-N	-1	0	640.763	2.432	1	30		KEEFRM
COc1c(N2CCN(CN3C(=O)/C(=N\NC(=S)NO)c4cc(F)ccc43)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000072122127	562724397	/nfs/dbraw/zinc/72/43/97/562724397.db2.gz	VZAACROTYPIIPO-VJKKECPUSA-N	-1	0	641.657	2.394	1	30		KEEFRM
COc1c(N2CCN(CN3C(=O)/C(=N\NC(=S)NO)c4cc(F)ccc43)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000072122128	562724407	/nfs/dbraw/zinc/72/44/07/562724407.db2.gz	VZAACROTYPIIPO-JWFNPBJQSA-N	-1	0	641.657	2.394	1	30		KEEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CN4C(=O)/C(=N\NC(=S)NOC)c5cc(F)ccc54)[C@H](C)C3)c(F)c21	ZINC000072123797	562725049	/nfs/dbraw/zinc/72/50/49/562725049.db2.gz	NHQDZJBBQXABJB-VJKKECPUSA-N	-1	0	631.637	2.381	1	30		KEEFRM
CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c1nc(C#Cc1cccc(C(=O)[O-])c1)nc3NCc1cccc(Cl)c1)[C@H](O)[C@@H]2O	ZINC000084670649	562748356	/nfs/dbraw/zinc/74/83/56/562748356.db2.gz	DIERXCKBGFCADG-QPOWYEKBSA-N	-1	0	573.009	2.219	1	30		KEEFRM
C=C[C@@H]1[C@H](CC(=O)[O-])C(C(=O)OC)=CC2(CCCC2)[C@H]1O[C@]1(CO)O[C@H](CO)[C@]23OC(CCCO)=c4[nH]c([C@H](C)C5CCCCC5)cc4=C2CC[C@@]1(O)[C@H]3O	ZINC000085507180	291732202	/nfs/dbraw/zinc/73/22/02/291732202.db2.gz	DBCOCAVOCRSMJE-KSKPUELYSA-N	-1	0	768.921	2.202	1	30	biogenic,in-vitro	KEEFRM
COc1ccc2c(c1OC)O[C@H]1c3cc4c(cc3OC3(CCCCC3)[C@@H]21)O[C@@H]1O[C@H](COC(=O)CC(=O)[O-])[C@](O)(CC#C4)[C@H](O)[C@H]1O	ZINC000085509376	291746693	/nfs/dbraw/zinc/74/66/93/291746693.db2.gz	HPCAKNKNRJLFFH-ABSRLANHSA-N	-1	0	652.649	2.346	1	30	biogenic,in-vitro	KEEFRM
O=C(/C=C/c1ccc(O)c(O)c1)CO[C@@]1(C(=O)[O-])C[C@@H](O)[C@H]2OCCC[C@@H](C(=O)/C=C/c3ccc(O)c(O)c3)O[C@@H]2C1	ZINC000085509672	291749241	/nfs/dbraw/zinc/74/92/41/291749241.db2.gz	IYLJIIZRCXATSW-PQKYEDLYSA-N	-1	0	584.574	2.301	1	30	biogenic,in-vitro	KEEFRM
CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H]4[C@@H](OC#CCC5CCC4(O)CC5)[C@H](O)[C@H]3O)c2c1O	ZINC000085511675	291735626	/nfs/dbraw/zinc/73/56/26/291735626.db2.gz	IFIJUTRDSJDKIV-PCGMWQOASA-N	-1	0	526.538	2.251	1	30	biogenic,in-vitro	KEEFRM
COC(=O)[C@H](CCCCN(O)C(=O)/C=C/c1ccccc1)NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(=O)/C=C/c1ccccc1)C(=O)OC)C(=O)[O-]	ZINC000085598782	562753319	/nfs/dbraw/zinc/75/33/19/562753319.db2.gz	PLSKKAXSAYSCJS-HTPZWQEUSA-N	-1	0	768.817	2.101	1	30		KEEFRM
CC(C)(C)OC(=O)N[C@@H](CS(=O)(=O)[N-]C(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	ZINC000095535654	562753731	/nfs/dbraw/zinc/75/37/31/562753731.db2.gz	CONQGGJSZLETGM-APFRJGHOSA-N	-1	0	836.913	2.387	1	30		KEEFRM
CC(C)(C)OC(=O)N[C@@H](CS(=O)(=O)[N-]C(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	ZINC000095535655	562753727	/nfs/dbraw/zinc/75/37/27/562753727.db2.gz	CONQGGJSZLETGM-DDRRAVBJSA-N	-1	0	836.913	2.387	1	30		KEEFRM
CC(C)(C)OC(=O)N[C@@H](CS(=O)(=O)[N-]C(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21	ZINC000095535656	562753726	/nfs/dbraw/zinc/75/37/26/562753726.db2.gz	CONQGGJSZLETGM-IGRGDXOOSA-N	-1	0	836.913	2.387	1	30		KEEFRM
CC(C)(C)OC(=O)N[C@@H](CS(=O)(=O)[N-]C(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21	ZINC000095535657	562753720	/nfs/dbraw/zinc/75/37/20/562753720.db2.gz	CONQGGJSZLETGM-JAYJDBRPSA-N	-1	0	836.913	2.387	1	30		KEEFRM
CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[O-])[C@@H](C)CC	ZINC000095535707	562753775	/nfs/dbraw/zinc/75/37/75/562753775.db2.gz	SWOUNDYQOLAVJD-LIPOWBQWSA-N	-1	0	750.985	2.276	1	30		KEEFRM
CCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@H]1c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)[O-])NC(=O)[C@H](C)NC1=O	ZINC000095536926	562754283	/nfs/dbraw/zinc/75/42/83/562754283.db2.gz	QAHUKEDKLUUKAN-JBBOGOJTSA-N	-1	0	824.973	2.256	1	30		KEEFRM
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)[O-]	ZINC000095537484	562754382	/nfs/dbraw/zinc/75/43/82/562754382.db2.gz	ZTGJCOVZPTWZJB-LJWNLINESA-N	-1	0	750.985	2.276	1	30		KEEFRM
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000095541493	562756139	/nfs/dbraw/zinc/75/61/39/562756139.db2.gz	WLAPXEVIWZBWNJ-FLMWBLAISA-N	-1	0	750.985	2.276	1	30		KEEFRM
Nc1nc(/C(=N/O[C@H](C(=O)[O-])c2cc(O)c(O)c(F)c2)C(=O)N[C@@H]2C(=O)[C@@H]3C(C(=O)[O-])=C(C[n+]4ccc5ccccc5c4)CS[C@H]23)cs1	ZINC000095542362	562756688	/nfs/dbraw/zinc/75/66/88/562756688.db2.gz	TVZDORPFUMOIRJ-NQOWKFHGSA-O	-1	0	694.699	2.143	1	30		KEEFRM
CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000095543315	562757208	/nfs/dbraw/zinc/75/72/08/562757208.db2.gz	GROSSISURXRXCT-FLMWBLAISA-N	-1	0	750.985	2.276	1	30		KEEFRM
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]2O)c(CC=C(C)C)c([O-])c1C(=O)/C=C/c1ccc(O)cc1	ZINC000095602103	562779936	/nfs/dbraw/zinc/77/99/36/562779936.db2.gz	IAYXKVVXQGLOTQ-PHXPXVODSA-N	-1	0	530.570	2.344	1	30		KEEFRM
C=CCN(CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000095607439	562782807	/nfs/dbraw/zinc/78/28/07/562782807.db2.gz	WKZWICLQCCFMIA-MOBIUZRASA-N	-1	0	692.858	2.302	1	30		KEEFRM
C=CCN(CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000095607440	562782802	/nfs/dbraw/zinc/78/28/02/562782802.db2.gz	WKZWICLQCCFMIA-XTPLGNKUSA-N	-1	0	692.858	2.302	1	30		KEEFRM
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=C(N3CCOCC3)C4=O)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(=O)NCCO)[C@@H]1C)C2=O	ZINC000095607498	562782826	/nfs/dbraw/zinc/78/28/26/562782826.db2.gz	NVECDTMMTYAAQI-XHVPATRLSA-N	-1	0	825.909	2.446	1	30		KEEFRM
O=S(=O)([O-])c1ccc(CCNc2nc(C#Cc3ccccc3)nc3c2ncn3[C@@H]2[C@H]3C[C@H]3[C@@H](O)[C@H]2O)cc1	ZINC000096273097	562794396	/nfs/dbraw/zinc/79/43/96/562794396.db2.gz	ODDDHQVHKBFNES-IRYUZJHDSA-N	-1	0	531.594	2.040	1	30		KEEFRM
C#CCN(c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)[O-])S(C)(=O)=O	ZINC000096273505	562794520	/nfs/dbraw/zinc/79/45/20/562794520.db2.gz	GDLQGBLMGXDNRQ-NRFANRHFSA-N	-1	0	558.661	2.424	1	30		KEEFRM
CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)[N-]S(=O)(=O)Cc3ccc(OC)cc3)CC2)nc1C	ZINC000096283077	562794796	/nfs/dbraw/zinc/79/47/96/562794796.db2.gz	QSJSWBPRIPCKFT-UHFFFAOYSA-N	-1	0	500.577	2.310	1	30		KEEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCC4)[C@H]3C[C@@H]12	ZINC000100753973	562807313	/nfs/dbraw/zinc/80/73/13/562807313.db2.gz	OKIUTKPINBNARN-PEDMCIBRSA-N	-1	0	528.627	2.181	1	30		KEEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCC4)[C@H]3C[C@H]12	ZINC000100753979	562807330	/nfs/dbraw/zinc/80/73/30/562807330.db2.gz	OKIUTKPINBNARN-SDPGQMBZSA-N	-1	0	528.627	2.181	1	30		KEEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCC4)[C@@H]3C[C@@H]12	ZINC000100753982	562807300	/nfs/dbraw/zinc/80/73/00/562807300.db2.gz	OKIUTKPINBNARN-DILJZEMBSA-N	-1	0	528.627	2.181	1	30		KEEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC4CCCC4)[C@@H]3C[C@H]12	ZINC000100753989	562807307	/nfs/dbraw/zinc/80/73/07/562807307.db2.gz	OKIUTKPINBNARN-YEIMAREXSA-N	-1	0	528.627	2.181	1	30		KEEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCc4ccc(Cl)cc4)[C@H]3[C@H](O)[C@@H]12	ZINC000100754035	562807356	/nfs/dbraw/zinc/80/73/56/562807356.db2.gz	SHWWESHABXVDFA-SWHKYAELSA-N	-1	0	601.077	2.063	1	30		KEEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCc4ccc(Cl)cc4)[C@H]3[C@H](O)[C@H]12	ZINC000100754040	562807346	/nfs/dbraw/zinc/80/73/46/562807346.db2.gz	SHWWESHABXVDFA-WJBMPOMYSA-N	-1	0	601.077	2.063	1	30		KEEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCc4ccc(Cl)cc4)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754044	562807439	/nfs/dbraw/zinc/80/74/39/562807439.db2.gz	SHWWESHABXVDFA-PHQIYCKQSA-N	-1	0	601.077	2.063	1	30		KEEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCc4ccc(Cl)cc4)[C@@H]3[C@H](O)[C@H]12	ZINC000100754049	562807381	/nfs/dbraw/zinc/80/73/81/562807381.db2.gz	SHWWESHABXVDFA-JUUUHTCISA-N	-1	0	601.077	2.063	1	30		KEEFRM
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCF)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=O)NO)C2=O	ZINC000101056890	562808956	/nfs/dbraw/zinc/80/89/56/562808956.db2.gz	YLKUPYVMPNAOEV-HSHPMGMFSA-N	-1	0	607.676	2.341	1	30		KEEFRM
CO[C@H]1C[C@H](C)CC2=C(NCCC(=O)[O-])C(=O)C=C(NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O	ZINC000101316879	562810313	/nfs/dbraw/zinc/81/03/13/562810313.db2.gz	BNWCBPHMIBMMPS-VZYUWHOZSA-N	-1	0	619.712	2.050	1	30		KEEFRM
COC(=O)[C@H]1[C@@H](C)O[C@@]2(C)CC(=O)[C@H]3O[C@@]12O[C@@H]([C@H](C)C=C(C)C=CC(=O)C1=C([O-])CN(C)C1=O)[C@H]3C	ZINC000102290807	562813129	/nfs/dbraw/zinc/81/31/29/562813129.db2.gz	GJDWUPRATYQDKW-YMPZEIAJSA-N	-1	0	517.575	2.034	1	30		KEEFRM
CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(=O)C(=C2[O-])C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@@H]1OC(N)=O	ZINC000102960203	562813724	/nfs/dbraw/zinc/81/37/24/562813724.db2.gz	KKZJVQQMUCBLHR-WDIHLPTNSA-N	-1	0	546.617	2.320	1	30		KEEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccncc2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000103255014	562820676	/nfs/dbraw/zinc/82/06/76/562820676.db2.gz	KDLQVRKHYISWNC-WRPSAHPZSA-N	-1	0	633.768	2.039	1	30		KEEFRM
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CNCC(=O)[O-])OC(C)=O)ccc2c1	ZINC000103284550	562823754	/nfs/dbraw/zinc/82/37/54/562823754.db2.gz	SXCHSWUEGRGSDM-YHRQKDCCSA-N	-1	0	617.604	2.377	1	30		KEEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2ccccc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000142498025	562834242	/nfs/dbraw/zinc/83/42/42/562834242.db2.gz	OUDPBECXPNMVEF-AVUFLUEMSA-N	-1	0	629.780	2.414	1	30		KEEFRM
COCCN1CCN(c2ncnc(C)c2C#Cc2cnc(C)c([N-]S(=O)(=O)c3ccccc3)c2)CC1	ZINC000149150134	562842250	/nfs/dbraw/zinc/84/22/50/562842250.db2.gz	VJFJEDNHGDABKL-UHFFFAOYSA-N	-1	0	506.632	2.457	1	30		KEEFRM
COc1ccc2c(c1OC)O[C@H]1c3c(cc4c(c3-c3ccc(NO)cc3)C#CC[C@]3(O)[C@H](O)[C@@H](O)[C@@H](O[C@@H]3COC(=O)CC(=O)[O-])O4)OC[C@@H]21	ZINC000150354877	291746702	/nfs/dbraw/zinc/74/67/02/291746702.db2.gz	LHYKAOHKMMTNDR-AMGRTNSMSA-N	-1	0	691.642	2.111	1	30	biogenic,in-vitro	KEEFRM
COc1ccc2c(c1OC)O[C@H]1c3cc4c(cc3O[C@@H](Cc3ccccc3)[C@@H]21)O[C@@H]1O[C@H](COC(=O)CC(=O)[O-])[C@](O)(CC#C4)[C@H](O)[C@H]1O	ZINC000150354900	291746687	/nfs/dbraw/zinc/74/66/87/291746687.db2.gz	WEJJGFPPHFUOPS-KJJSIJEDSA-N	-1	0	674.655	2.255	1	30	biogenic,in-vitro	KEEFRM
COC(=O)[C@]12Oc3cc(C)c(-c4c(C)cc5c(c4O)C([O-])=C4C(=O)CC[C@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C([O-])=C1C(=O)CC[C@@H]2O	ZINC000150565354	562844976	/nfs/dbraw/zinc/84/49/76/562844976.db2.gz	NCPFIXCVFFDLAF-WOQPHPHSSA-N	-1	0	638.578	2.289	1	30		KEEFRM
COC(=O)[C@]12Oc3cc(C)c(-c4c(C)cc(O)c5c4O[C@@]4(C(=O)OC)C(=C(O)CC[C@@H]4O)C5=O)c(O)c3C([O-])=C1C(=O)CC[C@@H]2O	ZINC000150596975	562846758	/nfs/dbraw/zinc/84/67/58/562846758.db2.gz	XCEBYCVVMDDYRZ-WOQPHPHSSA-N	-1	0	638.578	2.289	1	30		KEEFRM
CN(C)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000150599348	562847033	/nfs/dbraw/zinc/84/70/33/562847033.db2.gz	MCSLQBKBQGOAET-NRDMWGFQSA-N	-1	0	644.603	2.301	1	30		KEEFRM
CN(C)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000150599352	562847009	/nfs/dbraw/zinc/84/70/09/562847009.db2.gz	MCSLQBKBQGOAET-PULZMXGBSA-N	-1	0	644.603	2.301	1	30		KEEFRM
CN(C)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000150599360	562847021	/nfs/dbraw/zinc/84/70/21/562847021.db2.gz	MCSLQBKBQGOAET-IBNCFSPKSA-N	-1	0	644.603	2.301	1	30		KEEFRM
CN(C)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000150599362	562847029	/nfs/dbraw/zinc/84/70/29/562847029.db2.gz	MCSLQBKBQGOAET-RSOPFNNPSA-N	-1	0	644.603	2.301	1	30		KEEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc32)CN1C(=O)[C@@H](NC(=O)O[C@H]1CCOC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000150600654	562847167	/nfs/dbraw/zinc/84/71/67/562847167.db2.gz	AWOATNNQJBCPRS-MIMSDRMYSA-N	-1	0	727.837	2.191	1	30		KEEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)NCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)[O-]	ZINC000150603494	562847454	/nfs/dbraw/zinc/84/74/54/562847454.db2.gz	GDXFGPJJMZCKSW-PDIJMBGZSA-N	-1	0	653.777	2.254	1	30		KEEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)[O-]	ZINC000150603922	562847516	/nfs/dbraw/zinc/84/75/16/562847516.db2.gz	JOYAQZBQVMXGPS-ILOVTPGLSA-N	-1	0	665.788	2.480	1	30		KEEFRM
C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](OC(=O)[N-]S(=O)(=O)N3CCC3)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O	ZINC000150617994	562848834	/nfs/dbraw/zinc/84/88/34/562848834.db2.gz	AQFMPHPDXFJUFH-QSLMSGRISA-N	-1	0	747.868	2.222	1	30		KEEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C1CCOCC1)C(C)(C)C21CCC1)C(=O)[N-]S(=O)(=O)N1CCCC1	ZINC000169125468	562851652	/nfs/dbraw/zinc/85/16/52/562851652.db2.gz	RKSGIDSCASKYQC-OKNJHGHQSA-N	-1	0	837.057	2.382	1	30		KEEFRM
C=C1[C@@H]([C@]2(C)[C@@H](CC(=O)OC)[C@]3(C)CO[C@](O)(C[C@@H]2OC(C)=O)O3)[C@@H](C(=O)[O-])[C@H](OC(=O)[C@@H](O)[C@@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O	ZINC000169291919	562851966	/nfs/dbraw/zinc/85/19/66/562851966.db2.gz	ZIYWDKVHDARISA-BEHIUDOTSA-N	-1	0	720.765	2.252	1	30		KEEFRM
C=C1[C@@H]([C@]2(C)[C@@H](CC(=O)OC)[C@]3(C)CO[C@](O)(C[C@@H]2OC(C)=O)O3)[C@@H](C(=O)[O-])[C@H](OC(=O)[C@H](O)[C@@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O	ZINC000169291920	562851976	/nfs/dbraw/zinc/85/19/76/562851976.db2.gz	ZIYWDKVHDARISA-PLQPZGQOSA-N	-1	0	720.765	2.252	1	30		KEEFRM
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cn1	ZINC000169313305	562855631	/nfs/dbraw/zinc/85/56/31/562855631.db2.gz	KAPNISKEKWJROJ-AWEZNQCLSA-N	-1	0	523.459	2.274	1	30		KEEFRM
CC(=O)[N-]S(=O)(=O)c1ccc(N=C(C)C2=C([O-])[C@H]([NH3+])[C@@H]3Cc4c(C)c5ccc(C)c(O)c5c(O)c4C(=O)[C@]3(O)C2=O)cc1	ZINC000169321406	562856629	/nfs/dbraw/zinc/85/66/29/562856629.db2.gz	OPHOLAMGCLPJFQ-HEFNGSNSSA-N	-1	0	607.641	2.293	1	30		KEEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CN4C(=O)/C(=N\NC(=S)NO)c5cc(F)ccc54)[C@@H](C)C3)c(F)c21	ZINC000169338173	562860202	/nfs/dbraw/zinc/86/02/02/562860202.db2.gz	BYGDFBCJHBCPLG-VGYVSZGUSA-N	-1	0	617.610	2.209	1	30		KEEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CN4C(=O)/C(=N\NC(=S)NOC)c5cc(F)ccc54)[C@@H](C)C3)c(F)c21	ZINC000169338177	562860201	/nfs/dbraw/zinc/86/02/01/562860201.db2.gz	NHQDZJBBQXABJB-JWFNPBJQSA-N	-1	0	631.637	2.381	1	30		KEEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CN4C(=O)/C(=N\NC(=S)NO)c5cc(C)ccc54)[C@@H](C)C3)c(F)c21	ZINC000169346498	562861800	/nfs/dbraw/zinc/86/18/00/562861800.db2.gz	WFTNEOCPVILAPJ-XJUDOFNVSA-N	-1	0	613.647	2.378	1	30		KEEFRM
CNC1=C2NC(=O)[C@@H](C)CC(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@]3(C)Oc4c(c(c(c([O-])c4C)C2=O)C1=O)C3=O	ZINC000169347173	562861912	/nfs/dbraw/zinc/86/19/12/562861912.db2.gz	VEBIDYNNYKLBSI-MXLQOZLGSA-N	-1	0	740.803	2.270	1	30		KEEFRM
CNC1=C2NC(=O)[C@H](C)CC(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@]3(C)Oc4c(c(c(c([O-])c4C)C2=O)C1=O)C3=O	ZINC000169347176	562861904	/nfs/dbraw/zinc/86/19/04/562861904.db2.gz	VEBIDYNNYKLBSI-RHKGOSHQSA-N	-1	0	740.803	2.270	1	30		KEEFRM
CNC1=C2NC(=O)C(C)=CC(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@]3(C)Oc4c(c(c(c([O-])c4C)C2=O)C1=O)C3=O	ZINC000169347203	562861931	/nfs/dbraw/zinc/86/19/31/562861931.db2.gz	YWLJCVWXOMDDHW-OOYVHYLYSA-N	-1	0	738.787	2.190	1	30		KEEFRM
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