smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc([C@@H](O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)[O-])cc1	ZINC000013819751	563009945	/nfs/dbraw/zinc/00/99/45/563009945.db2.gz	FQWWTJVHWQEHOI-OFQRWUPVSA-N	-1	0	444.431	1.053	1	0		IDAFRM
O=C([O-])CN1C(=O)[C@]2(CC(=O)N(Cc3nnc(C4CC4)s3)C2=O)c2cc(Cl)ccc21	ZINC000014976760	563017095	/nfs/dbraw/zinc/01/70/95/563017095.db2.gz	XYEZXMQPLQMPRW-IBGZPJMESA-N	-1	0	446.872	1.697	1	0		IDAFRM
CN([C@H]1CCCCn2c(=O)c([O-])c(C(=O)NCc3ccc(F)cc3)nc21)S(C)(=O)=O	ZINC000014979542	563017293	/nfs/dbraw/zinc/01/72/93/563017293.db2.gz	OAWPADRFPQLCMW-AWEZNQCLSA-N	-1	0	438.481	1.134	1	0		IDAFRM
O=C([O-])CC(=O)OCN1C(=O)[C@H](Cc2ccccc2)N(Cc2ccccc2)S1(=O)=O	ZINC000026290903	563030875	/nfs/dbraw/zinc/03/08/75/563030875.db2.gz	HRRCZXVTFFRKMJ-KRWDZBQOSA-N	-1	0	432.454	1.162	1	0		IDAFRM
Cc1nnc(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H](N)c4ccccc4)[C@H]3CC2)s1	ZINC000026376824	563031194	/nfs/dbraw/zinc/03/11/94/563031194.db2.gz	VXOZBXOAXZUTKG-BNOWGMLFSA-N	-1	0	445.526	1.424	1	0		IDAFRM
CCO[P@](=O)([O-])N[C@H](C(=O)N[C@H](Cc1ccc(OC)cc1)C(=O)NC)[C@@H](C)CC	ZINC000026649799	563034594	/nfs/dbraw/zinc/03/45/94/563034594.db2.gz	AXYVPEUJFOLNRT-XKQJLSEDSA-N	-1	0	429.454	1.610	1	0		IDAFRM
O=C([O-])[C@H](CCc1ccccc1)[NH2+][C@@H]1Cc2ccccc2[C@H]2COC[C@H](C(=O)[O-])N2C1=O	ZINC000027655059	563045337	/nfs/dbraw/zinc/04/53/37/563045337.db2.gz	MONULKJBDUZWNA-DOIPELPJSA-N	-1	0	438.480	1.640	1	0		IDAFRM
CC(C)(C)OC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@@H]2S(=O)(=O)C1	ZINC000027984251	563048768	/nfs/dbraw/zinc/04/87/68/563048768.db2.gz	HMIPDTUGLHDMRW-OOVWGKADSA-N	-1	0	432.454	1.298	1	0		IDAFRM
COc1ccc2c(c1)scc2[C@@H](N)C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@@H]12	ZINC000029553720	563082044	/nfs/dbraw/zinc/08/20/44/563082044.db2.gz	YORLHZSEDHNXHU-GLJUWKHASA-N	-1	0	433.511	1.668	1	0		IDAFRM
COc1ccc([N-]S(=O)(=O)c2ccc(-c3cc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)cn1	ZINC000034800780	563087256	/nfs/dbraw/zinc/08/72/56/563087256.db2.gz	FIYWVLDBOIJBSP-UHFFFAOYSA-N	-1	0	441.469	1.437	1	0		IDAFRM
O=C(NCCN1CCOCC1)c1c(=O)[nH]c2cc(Cc3ccc(F)cc3)cnc2c1[O-]	ZINC000035933729	563090452	/nfs/dbraw/zinc/09/04/52/563090452.db2.gz	PFSBXHMOTJFBIE-UHFFFAOYSA-N	-1	0	426.448	1.421	1	0		IDAFRM
CC(C)C[C@H](CC(=O)N[C@H](CCC(N)=O)C(=O)[O-])NC(=O)c1cc(Cl)ccc1N	ZINC000040977611	563115519	/nfs/dbraw/zinc/11/55/19/563115519.db2.gz	UOZUSJLHWRIHGK-IUODEOHRSA-N	-1	0	426.901	1.292	1	0		IDAFRM
O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)CN(c1nc(Cl)nc2nc[nH]c21)C1CC1	ZINC000045354308	563132403	/nfs/dbraw/zinc/13/24/03/563132403.db2.gz	LKQXWKMWJGXJKP-ZDUSSCGKSA-N	-1	0	430.852	1.493	1	0		IDAFRM
O=C(C1CC1)N1CCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)[N-]C(=O)NC2=O)CC1	ZINC000072106430	563163073	/nfs/dbraw/zinc/16/30/73/563163073.db2.gz	XWFPIEBIPUMISV-UHFFFAOYSA-N	-1	0	448.479	1.594	1	0		IDAFRM
O=C([O-])CCCCCCCC(=O)CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000095486239	291327884	/nfs/dbraw/zinc/32/78/84/291327884.db2.gz	INBSBCJKMHROAJ-MBMVPVEPSA-N	-1	0	448.553	1.528	1	0	biogenic,in-vitro	IDAFRM
COC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)COC(=O)c1c(Cl)cccc1Cl	ZINC000003809473	562938418	/nfs/dbraw/zinc/93/84/18/562938418.db2.gz	ALQPNLIBLXFECQ-KWQFWETISA-N	-1	0	449.243	1.423	1	0		IDAFRM
O=C1Nc2ccccc2/C1=c1\[nH]c(=O)/c(=C\c2ccc(OCc3ccccc3)cn2)[n-]c1=O	ZINC000005596848	562944378	/nfs/dbraw/zinc/94/43/78/562944378.db2.gz	PGCSTFGLXYCKJU-DERSFYRZSA-N	-1	0	438.443	1.017	1	0		IDAFRM
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)[O-])CC3)c21	ZINC000008662511	562960341	/nfs/dbraw/zinc/96/03/41/562960341.db2.gz	VXZBWZJKXSULAD-UHFFFAOYSA-N	-1	0	431.308	1.843	3	0		IDAFRM
O=C([O-])C[C@H](NC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)CCc1ccccc1	ZINC000013589592	562996484	/nfs/dbraw/zinc/99/64/84/562996484.db2.gz	LPNMHHHHHHDQDN-SFHVURJKSA-N	-1	0	448.497	1.487	1	0		IDAFRM
CC(C)[C@H](NC(=O)C1(O)CC1)C(=O)N[C@@H](CC(=O)[O-])C(=O)CSCc1ccccc1	ZINC000014947291	563015446	/nfs/dbraw/zinc/01/54/46/563015446.db2.gz	NQTVJXXFQHKABQ-YJBOKZPZSA-N	-1	0	436.530	1.114	1	0		IDAFRM
COc1ccc(S(=O)(=O)[N-]N(C)S(=O)(=O)c2ccc(Br)cc2)cc1	ZINC000026273082	563030460	/nfs/dbraw/zinc/03/04/60/563030460.db2.gz	JVZNPPGUZPPJBG-UHFFFAOYSA-N	-1	0	435.321	1.972	1	0		IDAFRM
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nncs3)CC[C@H]12)c1ccccc1	ZINC000026376626	563031142	/nfs/dbraw/zinc/03/11/42/563031142.db2.gz	XBUWJOUUTIKZCR-RTXFEEFZSA-N	-1	0	431.499	1.116	1	0		IDAFRM
CC(C)C[C@H](NC(=O)C=C([O-])c1cccc2ccccc21)C(=O)N[C@H]1CC(=O)O[C@@H]1O	ZINC000026752711	563036598	/nfs/dbraw/zinc/03/65/98/563036598.db2.gz	KGHGMUBHFANXGE-BSRJHKFKSA-N	-1	0	426.469	1.694	1	0		IDAFRM
CN(Cc1nc2cc(N)ccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)[O-])N2	ZINC000026937674	563037906	/nfs/dbraw/zinc/03/79/06/563037906.db2.gz	WROXHVSHXXRRGE-SFHVURJKSA-N	-1	0	436.472	1.645	1	0		IDAFRM
O=C([O-])[C@H](CCc1ccccc1)[NH2+][C@H]1Cc2ccccc2[C@@H]2COC[C@H](C(=O)[O-])N2C1=O	ZINC000027655057	563045256	/nfs/dbraw/zinc/04/52/56/563045256.db2.gz	MONULKJBDUZWNA-XSDIEEQYSA-N	-1	0	438.480	1.640	1	0		IDAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3c4cccc5cccc(c45)S3(=O)=O)[C@H](C)[C@H]12	ZINC000027743551	563046613	/nfs/dbraw/zinc/04/66/13/563046613.db2.gz	DJAREQXHLSJQNQ-WDXSGGTDSA-N	-1	0	428.466	1.545	1	0		IDAFRM
CO[P@](=O)([O-])OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C	ZINC000028230416	563051816	/nfs/dbraw/zinc/05/18/16/563051816.db2.gz	CSJXYTQNYIGPJZ-VNHYZAJKSA-N	-1	0	428.403	1.066	1	0		IDAFRM
Nc1ncnc2c1ncn2CCOC[P@](=O)([O-])OCOC(=O)OCc1ccccc1	ZINC000028958266	563070511	/nfs/dbraw/zinc/07/05/11/563070511.db2.gz	INJJZDDABBCEML-UHFFFAOYSA-N	-1	0	437.349	1.896	1	0		IDAFRM
Nc1nc(N)c2c([nH+]1)CC[C@H]2CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000029393450	563079072	/nfs/dbraw/zinc/07/90/72/563079072.db2.gz	DSEABRSLDYUZCE-IUODEOHRSA-N	-1	0	427.461	1.351	1	0		IDAFRM
O=C([O-])C1=C(CSC2N=NN=N2)CS[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12	ZINC000029402829	563079302	/nfs/dbraw/zinc/07/93/02/563079302.db2.gz	JHYVYITWIXKCEL-DOMZBBRYSA-N	-1	0	432.487	1.818	1	0		IDAFRM
Cn1c2nc3n(c2c(=O)n(C)c1=O)c(=O)c(Cc1ccccc1)c([O-])n3Cc1ccccc1	ZINC000034090851	563085545	/nfs/dbraw/zinc/08/55/45/563085545.db2.gz	SLJSKUKOZWXKJH-UHFFFAOYSA-N	-1	0	443.463	1.391	1	0		IDAFRM
CC(C)=CCc1c([O-])n(Cc2ccc(F)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O	ZINC000034090848	563085557	/nfs/dbraw/zinc/08/55/57/563085557.db2.gz	KERNFBKJVCJDJV-UHFFFAOYSA-N	-1	0	439.447	1.448	1	0		IDAFRM
Cc1noc(CN2CCn3c(=O)c([O-])c(C(=O)NCc4ccc(F)cc4)nc3C2(C)C)n1	ZINC000036520159	563095819	/nfs/dbraw/zinc/09/58/19/563095819.db2.gz	CHVSZADBLIGXGE-UHFFFAOYSA-N	-1	0	442.451	1.460	1	0		IDAFRM
CC(C)c1ccc(CCNS(=O)(=O)c2cc(C(N)=[NH2+])ccc2[O-])c(NCC(=O)[O-])c1	ZINC000038855188	563098544	/nfs/dbraw/zinc/09/85/44/563098544.db2.gz	XIRFVOZZUZGHTD-UHFFFAOYSA-N	-1	0	434.518	1.817	1	0		IDAFRM
COc1ccc2c(c1)scc2[C@@H](N)C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12	ZINC000040434614	563103703	/nfs/dbraw/zinc/10/37/03/563103703.db2.gz	YORLHZSEDHNXHU-QWQRMKEZSA-N	-1	0	433.511	1.668	1	0		IDAFRM
COc1ccc2cc([C@@H](N)C(=O)N[C@H]3C(=O)N4C(C(=O)[O-])=C(C)CS[C@H]34)ccc2c1	ZINC000040676364	563105805	/nfs/dbraw/zinc/10/58/05/563105805.db2.gz	YRGZQHXUINGJFN-GQIGUUNPSA-N	-1	0	427.482	1.607	1	0		IDAFRM
COCCOCCOCCOCCOc1ccc(C2=N[C@@](C)(C(=O)[O-])CS2)c(O)c1	ZINC000049072072	563137874	/nfs/dbraw/zinc/13/78/74/563137874.db2.gz	BPCDGQUKVKSLPQ-HXUWFJFHSA-N	-1	0	443.518	1.804	1	0		IDAFRM
O=C([O-])CCCCCCN1C(=O)CS(=O)(=O)[C@@H]1CC[C@H](O)COc1ccc(F)cc1	ZINC000059866770	563146805	/nfs/dbraw/zinc/14/68/05/563146805.db2.gz	MNKLINPOPGSEDM-QFBILLFUSA-N	-1	0	445.509	1.964	1	0		IDAFRM
CCCS(=O)(=O)[N-]C(=O)[C@]1(C)CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)C1	ZINC000061902903	563147840	/nfs/dbraw/zinc/14/78/40/563147840.db2.gz	WPAJYSJZDHMDJA-LJQANCHMSA-N	-1	0	428.507	1.421	3	0		IDAFRM
COc1cc(C(=O)N2CCC[C@@](C)(C(=O)[N-]S(=O)(=O)C3CC3)C2)cc(OC)c1OC	ZINC000061905046	563148260	/nfs/dbraw/zinc/14/82/60/563148260.db2.gz	YIQHHWDXPBUGHC-HXUWFJFHSA-N	-1	0	440.518	1.563	3	0		IDAFRM
Cc1c2c(cc(=O)n1CCCC(=O)N1CCN(C)CC1)[n-]n(-c1ccccc1Cl)c2=O	ZINC000064448297	563153391	/nfs/dbraw/zinc/15/33/91/563153391.db2.gz	YYWQXACDBDCTHO-UHFFFAOYSA-N	-1	0	443.935	1.997	1	0		IDAFRM
Nc1ncnc2c1ncn2CCOC[P@@](=O)([O-])OCCCCCCCC[C@@H](O)CO	ZINC000072105942	563162980	/nfs/dbraw/zinc/16/29/80/563162980.db2.gz	ULJBENVGQYKPLG-OAHLLOKOSA-N	-1	0	445.457	1.669	1	0		IDAFRM
Nc1ncc(C(=O)NC[C@H]2CN(c3ccc(N4CCC[C@@H](C(=O)[O-])C4)cc3)C(=O)O2)s1	ZINC000096271572	563196795	/nfs/dbraw/zinc/19/67/95/563196795.db2.gz	JACLMKVNJIIOBW-DOMZBBRYSA-N	-1	0	445.501	1.782	1	0		IDAFRM
C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@@H]3[C@H]1CC[C@@H]2O	ZINC000150374443	571851991	/nfs/dbraw/zinc/85/19/91/571851991.db2.gz	MUOHJTRCBBDUOW-JMXXTIQDSA-N	-1	0	448.512	1.175	1	0	endogenous,world	IDAFRM
COc1ccc([C@@H]2c3cc4c(cc3O[C@@](O)(CO)[C@H]2C(=O)[O-])OCO4)c(OC)c1OC	ZINC000001614343	562923199	/nfs/dbraw/zinc/92/31/99/562923199.db2.gz	PCTHWZMPAXEOPM-LZJOCLMNSA-N	-1	0	434.397	1.347	1	0		IDAFRM
O=C([O-])C1=C(Sc2nncs2)CS[C@@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N12	ZINC000001890842	562925208	/nfs/dbraw/zinc/92/52/08/562925208.db2.gz	AQGXMJMRSUJMOJ-SWLSCSKDSA-N	-1	0	434.524	1.569	1	0		IDAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=S)N(C)CCc3ccccn3)S[C@H]12	ZINC000003927523	562939357	/nfs/dbraw/zinc/93/93/57/562939357.db2.gz	DGWNFYDUCJHGKC-AKWBHNSASA-N	-1	0	439.584	1.782	1	0		IDAFRM
CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1[N-]C(=O)C(F)(F)F	ZINC000003933030	562939431	/nfs/dbraw/zinc/93/94/31/562939431.db2.gz	UHSWPGILSIWNHC-NUEKZKHPSA-N	-1	0	443.422	1.209	1	0		IDAFRM
Cc1nnc(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2)s1	ZINC000003981928	562940311	/nfs/dbraw/zinc/94/03/11/562940311.db2.gz	IQURDYALUUXKIJ-CZUORRHYSA-N	-1	0	448.551	1.877	1	0		IDAFRM
O=c1[n-]/c(=C\c2nccs2)c(=O)[nH]/c1=C\c1ccc(OCCCc2cccnc2)cc1	ZINC000013817064	563009388	/nfs/dbraw/zinc/00/93/88/563009388.db2.gz	KSNMKXIQIDGPRF-AXPXABNXSA-N	-1	0	432.505	1.584	1	0		IDAFRM
COc1ccc(S(=O)(=O)N(C)[N-]S(=O)(=O)c2ccc(Br)cc2)cc1	ZINC000026268173	563030329	/nfs/dbraw/zinc/03/03/29/563030329.db2.gz	JBADLGVJIVTILX-UHFFFAOYSA-N	-1	0	435.321	1.972	1	0		IDAFRM
CC(C)C[C@H](O[P@](=O)([O-])CNC(=O)OCc1ccccc1)[C@@H](O)[NH2+][C@@H](C)C(=O)[O-]	ZINC000027890392	563048065	/nfs/dbraw/zinc/04/80/65/563048065.db2.gz	DRXAGSJUEHKPAC-CWRNSKLLSA-N	-1	0	432.410	1.868	1	0		IDAFRM
CC(C)[C@H](NC(=O)CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)CF	ZINC000028392831	563054442	/nfs/dbraw/zinc/05/44/42/563054442.db2.gz	VCAPJAONADDXIA-YWZLYKJASA-N	-1	0	438.452	1.149	1	0		IDAFRM
[NH3+]CCCC[C@H](O[P@](=O)([O-])CCCCc1ccccc1)C(=O)N1COC[C@H]1C(=O)[O-]	ZINC000029239822	563077085	/nfs/dbraw/zinc/07/70/85/563077085.db2.gz	BMZMDXKVONWOAH-ROUUACIJSA-N	-1	0	442.449	1.978	1	0		IDAFRM
COc1ccc2cc([C@@H](N)C(=O)N[C@H]3C(=O)N4C(C(=O)[O-])=C(C)CS[C@@H]34)ccc2c1	ZINC000029554759	563082107	/nfs/dbraw/zinc/08/21/07/563082107.db2.gz	YRGZQHXUINGJFN-GUXCAODWSA-N	-1	0	427.482	1.607	1	0		IDAFRM
O=C(NCCCN1CCOCC1)c1c(=O)[nH]c2cc(Cc3ccc(F)cc3)cnc2c1[O-]	ZINC000035952065	563090510	/nfs/dbraw/zinc/09/05/10/563090510.db2.gz	BHXFBFQYRNSRAO-UHFFFAOYSA-N	-1	0	440.475	1.811	1	0		IDAFRM
COc1c(C)c2c(c(O)c1C/C=C(\C)CN(CC[P@@](=O)([O-])O)C(C)=O)C(=O)OC2	ZINC000036338570	563092958	/nfs/dbraw/zinc/09/29/58/563092958.db2.gz	CTVDXZNQAVJRHH-VZUCSPMQSA-N	-1	0	427.390	1.895	1	0		IDAFRM
CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2CCN1Cc1cocn1	ZINC000036519984	563095618	/nfs/dbraw/zinc/09/56/18/563095618.db2.gz	IDFBTAAZGBQVFK-UHFFFAOYSA-N	-1	0	427.436	1.757	1	0		IDAFRM
Cn1ccc(CN2CCn3c(=O)c([O-])c(C(=O)NCc4ccc(F)cc4)nc3C2(C)C)n1	ZINC000036520086	563095631	/nfs/dbraw/zinc/09/56/31/563095631.db2.gz	PRHMKGKKUARNFW-UHFFFAOYSA-N	-1	0	440.479	1.502	1	0		IDAFRM
CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2CCN1Cc1cnccn1	ZINC000036519985	563095656	/nfs/dbraw/zinc/09/56/56/563095656.db2.gz	MEVBQALABMFNRZ-UHFFFAOYSA-N	-1	0	438.463	1.559	1	0		IDAFRM
O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc([N-]S(=O)(=O)C(F)(F)F)cc1	ZINC000039034332	563098674	/nfs/dbraw/zinc/09/86/74/563098674.db2.gz	AXSQSNWFJXUDQX-UHFFFAOYSA-N	-1	0	435.345	1.614	1	0		IDAFRM
O=C([O-])[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1	ZINC000049034138	563136126	/nfs/dbraw/zinc/13/61/26/563136126.db2.gz	DONAHWZLVAXPIG-UQFLNUTESA-N	-1	0	449.507	1.619	1	0		IDAFRM
O=C([O-])c1cn(C2CC2)c2nc(N3CCC(n4cc(CO)nn4)CC3)c(F)cc2c1=O	ZINC000049054211	563137163	/nfs/dbraw/zinc/13/71/63/563137163.db2.gz	BXJMLYBTFFNNTE-UHFFFAOYSA-N	-1	0	428.424	1.494	1	0		IDAFRM
CC(C)CNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc(C(=O)[O-])cc2)C[C@@H](CO)O1	ZINC000061895692	563147175	/nfs/dbraw/zinc/14/71/75/563147175.db2.gz	MKXHVTXLYFSAOW-ZWKOTPCHSA-N	-1	0	440.504	1.984	3	0		IDAFRM
CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]1(C(=O)[O-])C[C@@H]1c1ccccc1	ZINC000095588959	563189555	/nfs/dbraw/zinc/18/95/55/563189555.db2.gz	RADIYFUBJBILRA-BZDHPDOMSA-N	-1	0	449.573	1.512	1	0		IDAFRM
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000004099083	560196414	/nfs/dbraw/zinc/19/64/14/560196414.db2.gz	UOLJNXIDIXAGKF-UFYCRDLUSA-N	-1	0	449.548	1.586	1	0	in-vitro	IDAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3Cc4cccc5cccc(c54)S3(=O)=O)[C@H](C)[C@H]12	ZINC000003982691	562940347	/nfs/dbraw/zinc/94/03/47/562940347.db2.gz	YKEJOBQDGRNDSU-XADVXLBKSA-N	-1	0	442.493	1.540	1	0		IDAFRM
O=C([O-])c1ccccc1S(=O)(=O)NC[C@H](O)COc1ccc(Br)cc1	ZINC000006191411	562946517	/nfs/dbraw/zinc/94/65/17/562946517.db2.gz	LVRMNOUHNUGIBX-LBPRGKRZSA-N	-1	0	430.276	1.866	3	0		IDAFRM
CC(C)C[C@H](NC(=O)[C@H](O)c1ccc(Cl)cc1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)[O-]	ZINC000013819749	563009922	/nfs/dbraw/zinc/00/99/22/563009922.db2.gz	CGWGSKHRCDYCJD-KCQAQPDRSA-N	-1	0	448.850	1.698	1	0		IDAFRM
CC(C)C[C@H](NC(=O)[C@H](O)c1ccccc1Cl)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)[O-]	ZINC000013819745	563009943	/nfs/dbraw/zinc/00/99/43/563009943.db2.gz	SJZALUQTPSNAHW-KCQAQPDRSA-N	-1	0	448.850	1.698	1	0		IDAFRM
O=C([O-])CN1C(=O)[C@@]2(CC(=O)N(Cc3nnc(C4CC4)s3)C2=O)c2cc(Cl)ccc21	ZINC000014976758	563017101	/nfs/dbraw/zinc/01/71/01/563017101.db2.gz	XYEZXMQPLQMPRW-LJQANCHMSA-N	-1	0	446.872	1.697	1	0		IDAFRM
COP(=O)(OC)OC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2CC1	ZINC000026378312	563031235	/nfs/dbraw/zinc/03/12/35/563031235.db2.gz	RQRICFVIKCFTEV-DOMZBBRYSA-N	-1	0	440.345	1.269	1	0		IDAFRM
O=C([O-])C1=C(Sc2cnns2)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12	ZINC000026579715	563034186	/nfs/dbraw/zinc/03/41/86/563034186.db2.gz	NTADVZJPSGYFHG-CZUORRHYSA-N	-1	0	434.524	1.569	1	0		IDAFRM
CC(=O)[N-]S(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(=O)OC2)cc1	ZINC000028089817	563050321	/nfs/dbraw/zinc/05/03/21/563050321.db2.gz	BRCUVPAXYQULRV-UHFFFAOYSA-N	-1	0	435.479	1.383	1	0		IDAFRM
CCNC(=O)[N-]S(=O)(=O)c1ccc(C(=O)n2nc(C)c(Br)c2C)cc1	ZINC000029408858	563079691	/nfs/dbraw/zinc/07/96/91/563079691.db2.gz	WWHSYTISUJOQJN-UHFFFAOYSA-N	-1	0	429.296	1.959	1	0		IDAFRM
Cn1c2nc3n(c2c(=O)n(C)c1=O)c(=O)c([C@H]1C=CCCC1)c([O-])n3Cc1ccccc1	ZINC000034090849	563085550	/nfs/dbraw/zinc/08/55/50/563085550.db2.gz	YRBKYAKALXXPPA-HNNXBMFYSA-N	-1	0	433.468	1.624	1	0		IDAFRM
CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2CCN1Cc1cc[nH]n1	ZINC000035017622	563088912	/nfs/dbraw/zinc/08/89/12/563088912.db2.gz	DKHKLJBJHQLMDT-UHFFFAOYSA-N	-1	0	426.452	1.492	1	0		IDAFRM
COc1cc(-c2cc(=O)c3c(O)c(O[C@H]4C[C@@H](O)[C@H](O)[C@H](C)O4)c([O-])cc3o2)ccc1O	ZINC000042888542	563115992	/nfs/dbraw/zinc/11/59/92/563115992.db2.gz	LORQHSFIQJBWBT-DKVFDIBASA-N	-1	0	446.408	1.821	1	0		IDAFRM
O=C([O-])c1ccccc1OC(=O)CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1	ZINC000043153613	563119155	/nfs/dbraw/zinc/11/91/55/563119155.db2.gz	KZAHOKHVPNAPCV-UHFFFAOYSA-N	-1	0	434.382	1.214	1	0		IDAFRM
NS(=O)(=O)c1ccc2c(c1)C(=Cc1[nH]c3c(c1CCC(=O)[O-])C(=O)CCC3)C(=O)N2	ZINC000058583748	563145234	/nfs/dbraw/zinc/14/52/34/563145234.db2.gz	DNVVPLUBJALZTC-LCYFTJDESA-N	-1	0	429.454	1.691	1	0		IDAFRM
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)[O-]	ZINC000064532299	563154994	/nfs/dbraw/zinc/15/49/94/563154994.db2.gz	UQMLLDGTZRBHQN-XBOIPICJSA-N	-1	0	440.518	1.845	1	0		IDAFRM
COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(Br)cc(OC)n1	ZINC000095597510	563191882	/nfs/dbraw/zinc/19/18/82/563191882.db2.gz	HYZPONMLVCRCAW-UHFFFAOYSA-N	-1	0	445.251	1.545	1	0		IDAFRM
Nc1ncc(C(=O)NC[C@H]2CN(c3ccc(N4CCC(C(=O)[O-])CC4)cc3)C(=O)O2)s1	ZINC000096271577	563196781	/nfs/dbraw/zinc/19/67/81/563196781.db2.gz	MTLMGWNHSBTKCW-HNNXBMFYSA-N	-1	0	445.501	1.782	1	0		IDAFRM
C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@H]1CC[C@@H]2O	ZINC000256310200	574422312	/nfs/dbraw/zinc/42/23/12/574422312.db2.gz	MUOHJTRCBBDUOW-KONCXAGMSA-N	-1	0	448.512	1.175	1	0	endogenous,world	IDAFRM
CC[C@@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)P(=O)([O-])[O-]	ZINC000003794406	562937994	/nfs/dbraw/zinc/93/79/94/562937994.db2.gz	WKAFHMQHWQPVLN-BZSNNMDCSA-N	-1	0	443.481	1.387	1	0		IDAFRM
COc1cc(NC(=O)Cn2nc(CC(=O)[O-])c3ccccc3c2=O)cc(OC)c1OC	ZINC000013449105	562987161	/nfs/dbraw/zinc/98/71/61/562987161.db2.gz	WDPXWCILFVBQGU-UHFFFAOYSA-N	-1	0	427.413	1.688	1	0		IDAFRM
Nc1nc2c(cnn2CCc2ccc(S(=O)(=O)[O-])cc2)c2nc(-c3ccco3)nn21	ZINC000013471747	562987885	/nfs/dbraw/zinc/98/78/85/562987885.db2.gz	ZWERJHJGEYCEAU-UHFFFAOYSA-N	-1	0	425.430	1.806	1	0		IDAFRM
CC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000013557402	562993313	/nfs/dbraw/zinc/99/33/13/562993313.db2.gz	URLODFDTHZGOLV-UFYCRDLUSA-N	-1	0	449.548	1.464	1	0		IDAFRM
O=C([O-])[C@]1(OCc2ccccc2)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)C1	ZINC000013760874	563004972	/nfs/dbraw/zinc/00/49/72/563004972.db2.gz	VKAXRWWKVSYQIF-NFPSMRCISA-N	-1	0	428.437	1.873	1	0		IDAFRM
O=c1[n-]/c(=C\c2ccc(OCCCc3cccnc3)cn2)c(=O)[nH]/c1=C\c1ccccc1	ZINC000013817068	563009436	/nfs/dbraw/zinc/00/94/36/563009436.db2.gz	WIKWBAPCGSAZJU-VMTNTFKOSA-N	-1	0	426.476	1.522	1	0		IDAFRM
COc1cccc(CN2C(=O)C[C@]3(c4cc(Cl)ccc4N(CC(=O)[O-])C3=O)C2=O)c1	ZINC000014976655	563017012	/nfs/dbraw/zinc/01/70/12/563017012.db2.gz	IJRKCYVJCJRDTH-OAQYLSRUSA-N	-1	0	428.828	1.977	1	0		IDAFRM
O=c1cnn(-c2ccc(S(=O)(=O)NCc3ccccc3Cl)c(Cl)c2)c(=O)[n-]1	ZINC000026021259	563028632	/nfs/dbraw/zinc/02/86/32/563028632.db2.gz	IXBSGEXTPAFMJH-UHFFFAOYSA-N	-1	0	427.269	1.706	1	0		IDAFRM
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3ncccn3)CC[C@H]12)c1ccccc1	ZINC000026380014	563031368	/nfs/dbraw/zinc/03/13/68/563031368.db2.gz	JEGZGHYCKQOMCY-YUELXQCFSA-N	-1	0	425.470	1.054	1	0		IDAFRM
CCO[P@](=O)([O-])N[C@H](C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[C@@H](C)CC	ZINC000026649790	563034621	/nfs/dbraw/zinc/03/46/21/563034621.db2.gz	AXYVPEUJFOLNRT-JQFCIGGWSA-N	-1	0	429.454	1.610	1	0		IDAFRM
C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000027323325	563041518	/nfs/dbraw/zinc/04/15/18/563041518.db2.gz	GKCBQPXKGNTQKX-UXPWSPDFSA-N	-1	0	437.496	1.608	1	0		IDAFRM
CCCCCNC(=O)[C@@H](Cc1ccc(OS(C)(=O)=O)cc1)NC(=O)CCC(=O)[O-]	ZINC000027718758	563045806	/nfs/dbraw/zinc/04/58/06/563045806.db2.gz	GJMOABKNHLHUCI-MRXNPFEDSA-N	-1	0	428.507	1.224	1	0		IDAFRM
C=C1C(/C=C/C(=O)OC(C)(C)C)=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O	ZINC000027995126	563049045	/nfs/dbraw/zinc/04/90/45/563049045.db2.gz	SRZHEUAPWDEZMQ-BMPYILDASA-N	-1	0	444.465	1.812	1	0		IDAFRM
Nc1nc(N)c2c([nH+]1)CC[C@H]2CCCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000029348262	563078746	/nfs/dbraw/zinc/07/87/46/563078746.db2.gz	DSPMDRAVVJOBBC-CZUORRHYSA-N	-1	0	441.488	1.742	1	0		IDAFRM
O=C([O-])C1=C(CSC2N=NN=N2)CS[C@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N12	ZINC000029402821	563079368	/nfs/dbraw/zinc/07/93/68/563079368.db2.gz	JHYVYITWIXKCEL-WFASDCNBSA-N	-1	0	432.487	1.818	1	0		IDAFRM
Cn1nccc1CN1CCn2c(=O)c([O-])c(C(=O)NCc3ccc(F)cc3)nc2C1(C)C	ZINC000035017624	563088882	/nfs/dbraw/zinc/08/88/82/563088882.db2.gz	MCYWXDDZAGMCPX-UHFFFAOYSA-N	-1	0	440.479	1.502	1	0		IDAFRM
Cc1nnc(CN2CCn3c(=O)c([O-])c(C(=O)NCc4ccc(F)cc4)nc3C2(C)C)o1	ZINC000035017641	563088891	/nfs/dbraw/zinc/08/88/91/563088891.db2.gz	CQGJPRCGYMTYET-UHFFFAOYSA-N	-1	0	442.451	1.460	1	0		IDAFRM
CCOC(=O)[C@@](Cc1ccc(NS(=O)(=O)[O-])cc1)(NC(=O)OC(C)(C)C)C(=O)OC	ZINC000036179182	563091697	/nfs/dbraw/zinc/09/16/97/563091697.db2.gz	UCDDEGDLIGIQQG-SFHVURJKSA-N	-1	0	446.478	1.443	1	0		IDAFRM
CCCC[S@](=O)c1cc(NCc2ccco2)c(S(=O)(=O)[O-])cc1S(N)(=O)=O	ZINC000040504930	563104211	/nfs/dbraw/zinc/10/42/11/563104211.db2.gz	QXSBYHGWDCWTHG-RUZDIDTESA-N	-1	0	436.533	1.694	1	0		IDAFRM
O=C([O-])Cn1nnc(-c2cc(OCCOc3cc(F)ccc3Br)no2)n1	ZINC000043200417	563119378	/nfs/dbraw/zinc/11/93/78/563119378.db2.gz	JEBGQQOXUZUQEM-UHFFFAOYSA-N	-1	0	428.174	1.772	1	0		IDAFRM
O=Cc1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)nn1	ZINC000049068104	563137447	/nfs/dbraw/zinc/13/74/47/563137447.db2.gz	UVRDBYCTYIOLMI-UHFFFAOYSA-N	-1	0	426.408	1.814	1	0		IDAFRM
COc1ccc(CN2CN(CC(=O)[O-])c3ncc(Br)cc3S2(=O)=O)cc1	ZINC000071318249	563162092	/nfs/dbraw/zinc/16/20/92/563162092.db2.gz	SXXYPJPOBNTEMM-UHFFFAOYSA-N	-1	0	442.291	1.906	1	0		IDAFRM
CCOC(=O)c1c(C)oc2cc(OC(=O)N3CCOCC3)c(OS(=O)(=O)[O-])cc21	ZINC000072106027	563162985	/nfs/dbraw/zinc/16/29/85/563162985.db2.gz	GIFSOHVFENEXIE-UHFFFAOYSA-N	-1	0	429.403	1.931	1	0		IDAFRM
CC(C)(C)OC(=O)CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1[O-]	ZINC000073141661	563169068	/nfs/dbraw/zinc/16/90/68/563169068.db2.gz	ZDOVRILAODNARX-UHFFFAOYSA-N	-1	0	436.490	1.337	1	0		IDAFRM
COc1cc(=O)c2c([O-])c(O[C@@H]3O[C@](C)(O)C[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc-2c1	ZINC000095913545	291323726	/nfs/dbraw/zinc/32/37/26/291323726.db2.gz	NRZJKIBAKVYSDO-YFNREYABSA-N	-1	0	446.408	1.435	1	0	biogenic,in-vitro	IDAFRM
O=C([N-]C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12)C(F)(F)F	ZINC000008711600	556201487	/nfs/dbraw/zinc/20/14/87/556201487.db2.gz	ZVSWFVHJTZRKAD-LSSIXWDNSA-N	-1	0	445.191	1.941	2	0		IDAFRM
O=C(c1cnn(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1)c1ccccc1[O-]	ZINC000003434642	562935849	/nfs/dbraw/zinc/93/58/49/562935849.db2.gz	JVYJOFFDIQOMIL-UHFFFAOYSA-N	-1	0	441.465	1.529	3	0		IDAFRM
[NH3+][C@H](Cc1ccccc1)C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)C(=O)[O-]	ZINC000003814166	562938495	/nfs/dbraw/zinc/93/84/95/562938495.db2.gz	CRXVFHGVQJYDBU-JKEDJMADSA-N	-1	0	445.516	1.150	1	0		IDAFRM
CCCCCNC(=O)[C@H](Cc1ccc(OS(C)(=O)=O)cc1)NC(=O)CCC(=O)[O-]	ZINC000013472220	562987945	/nfs/dbraw/zinc/98/79/45/562987945.db2.gz	GJMOABKNHLHUCI-INIZCTEOSA-N	-1	0	428.507	1.224	1	0		IDAFRM
CC(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000013557396	562993294	/nfs/dbraw/zinc/99/32/94/562993294.db2.gz	VOYYEFHEBPGESS-DWRORGKVSA-N	-1	0	429.558	1.045	1	0		IDAFRM
C[C@@](CCCCn1cnc2c1NC=NC[C@@H]2O)(C(=O)[O-])C(=O)NCCc1ccccc1	ZINC000013807812	563008571	/nfs/dbraw/zinc/00/85/71/563008571.db2.gz	RBWOXWHYYOMFDY-JTSKRJEESA-N	-1	0	427.505	1.990	1	0		IDAFRM
C[C@](CCCCn1cnc2c1NC=NC[C@@H]2O)(C(=O)[O-])C(=O)NCCc1ccccc1	ZINC000013807814	563008589	/nfs/dbraw/zinc/00/85/89/563008589.db2.gz	RBWOXWHYYOMFDY-HTAPYJJXSA-N	-1	0	427.505	1.990	1	0		IDAFRM
CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)CCOc1ccccc1	ZINC000014952663	563015735	/nfs/dbraw/zinc/01/57/35/563015735.db2.gz	GGYFWEZSGNHAIE-SFHVURJKSA-N	-1	0	433.486	1.370	1	0		IDAFRM
CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)CCc1cccc(O)c1	ZINC000014952754	563015756	/nfs/dbraw/zinc/01/57/56/563015756.db2.gz	DAHIJBJEYSTNMR-SFHVURJKSA-N	-1	0	433.486	1.239	1	0		IDAFRM
O=C([O-])[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1	ZINC000014969740	563016455	/nfs/dbraw/zinc/01/64/55/563016455.db2.gz	ZPXPWGFDZMSTDY-OALUTQOASA-N	-1	0	438.484	1.360	1	0		IDAFRM
O=C([O-])C[C@@H](NC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)c1cccnc1	ZINC000026150637	563029014	/nfs/dbraw/zinc/02/90/14/563029014.db2.gz	VTJWAOVRSHEKTB-OAHLLOKOSA-N	-1	0	429.502	1.487	1	0		IDAFRM
CC(C)C[C@H](NC(=O)C=C([O-])c1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)O[C@@H]1O	ZINC000026752314	563036602	/nfs/dbraw/zinc/03/66/02/563036602.db2.gz	YWBHFKDQAJYPNQ-BSRJHKFKSA-N	-1	0	426.469	1.694	1	0		IDAFRM
O=C([O-])[C@H](CCc1ccccc1)[NH2+][C@@H]1Cc2ccccc2[C@@H]2COC[C@H](C(=O)[O-])N2C1=O	ZINC000027655054	563045222	/nfs/dbraw/zinc/04/52/22/563045222.db2.gz	MONULKJBDUZWNA-JSXRDJHFSA-N	-1	0	438.480	1.640	1	0		IDAFRM
C=C1C(/C=C/C(=O)OC(C)(C)C)=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@@H]2S1(=O)=O	ZINC000027995131	563049097	/nfs/dbraw/zinc/04/90/97/563049097.db2.gz	SRZHEUAPWDEZMQ-MDDLAADFSA-N	-1	0	444.465	1.812	1	0		IDAFRM
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000028013720	563049769	/nfs/dbraw/zinc/04/97/69/563049769.db2.gz	BQHZBGXKRPTFPK-AABGKKOBSA-N	-1	0	438.480	1.423	1	0		IDAFRM
O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000028013725	563049775	/nfs/dbraw/zinc/04/97/75/563049775.db2.gz	BQHZBGXKRPTFPK-UFYCRDLUSA-N	-1	0	438.480	1.423	1	0		IDAFRM
O=C([O-])[C@H]1CCCN1C(=O)COCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000028095381	563050511	/nfs/dbraw/zinc/05/05/11/563050511.db2.gz	JEXNTKVTKDPTMQ-VQTJNVASSA-N	-1	0	438.480	1.689	1	0		IDAFRM
O=C([O-])[C@H]1CCCN1C(=O)CNCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000028106992	563050747	/nfs/dbraw/zinc/05/07/47/563050747.db2.gz	WPGNBXOKKGNCRD-VQTJNVASSA-N	-1	0	437.496	1.262	1	0		IDAFRM
O=S(=O)([N-]S(=O)(=O)N1CCc2ccccc2CC1)N1CCc2ccccc2CC1	ZINC000028244418	563052052	/nfs/dbraw/zinc/05/20/52/563052052.db2.gz	SYEBTUFNJPPDII-UHFFFAOYSA-N	-1	0	435.571	1.267	1	0		IDAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(C(=O)c5ccncc5)c4s3)[C@H](C)[C@H]12	ZINC000028641416	563060246	/nfs/dbraw/zinc/06/02/46/563060246.db2.gz	NQOMXHGXYGOGGP-KBNRHUEMSA-N	-1	0	438.465	1.675	1	0		IDAFRM
CCOC(=O)[C@](Cc1ccc(NS(=O)(=O)[O-])cc1)(NC(=O)OC(C)(C)C)C(=O)OC	ZINC000036179179	563091638	/nfs/dbraw/zinc/09/16/38/563091638.db2.gz	UCDDEGDLIGIQQG-GOSISDBHSA-N	-1	0	446.478	1.443	1	0		IDAFRM
CCCC[S@@](=O)c1cc(NCc2ccco2)c(S(=O)(=O)[O-])cc1S(N)(=O)=O	ZINC000040504927	563104300	/nfs/dbraw/zinc/10/43/00/563104300.db2.gz	QXSBYHGWDCWTHG-VWLOTQADSA-N	-1	0	436.533	1.694	1	0		IDAFRM
O=C([O-])CCCCCCN1C(=O)CS(=O)(=O)[C@H]1CC[C@H](O)COc1ccc(F)cc1	ZINC000059866777	563146783	/nfs/dbraw/zinc/14/67/83/563146783.db2.gz	MNKLINPOPGSEDM-LPHOPBHVSA-N	-1	0	445.509	1.964	1	0		IDAFRM
Cc1cc(C(=O)N2CC[C@]2(C)C(=O)[N-]S(=O)(=O)c2cccc(OC(F)F)c2)nn1C	ZINC000061929619	563150525	/nfs/dbraw/zinc/15/05/25/563150525.db2.gz	WAINVMBOICFSRI-GOSISDBHSA-N	-1	0	442.444	1.440	3	0		IDAFRM
C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c(nn3cc(F)ccc23)C1)C(=O)[O-]	ZINC000071329051	563162294	/nfs/dbraw/zinc/16/22/94/563162294.db2.gz	KIMAXDZENSBFAC-DYHNYNMBSA-N	-1	0	444.488	1.923	1	0		IDAFRM
CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CC)c(F)c(=O)[n-]1	ZINC000073159181	563169287	/nfs/dbraw/zinc/16/92/87/563169287.db2.gz	MMOIQVJIHPNAIU-UHFFFAOYSA-N	-1	0	438.525	1.863	1	0	in-vitro	IDAFRM
CC(=O)N[C@@H](CCCCNC(=O)CCC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1	ZINC000095554333	563181105	/nfs/dbraw/zinc/18/11/05/563181105.db2.gz	BSNCKZKQRGQZAB-KRWDZBQOSA-N	-1	0	445.472	1.696	1	0		IDAFRM
Nc1ncc(C(=O)NC[C@H]2CN(c3ccc(N4CCC[C@H](C(=O)[O-])C4)cc3)C(=O)O2)s1	ZINC000096271571	563196748	/nfs/dbraw/zinc/19/67/48/563196748.db2.gz	JACLMKVNJIIOBW-WFASDCNBSA-N	-1	0	445.501	1.782	1	0		IDAFRM
CC(C)C[C@H](NC(=O)[C@@H]1O[C@@H]1C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1	ZINC000096941650	563200309	/nfs/dbraw/zinc/20/03/09/563200309.db2.gz	UIUFIRMBJPXIHM-FJIDUMEYSA-N	-1	0	432.473	1.104	1	0		IDAFRM
C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O	ZINC000013515304	571703052	/nfs/dbraw/zinc/70/30/52/571703052.db2.gz	MUOHJTRCBBDUOW-QMKGSLKSSA-N	-1	0	448.512	1.175	1	0	endogenous,world	IDAFRM
O=C([N-]C[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12)C(F)(F)F	ZINC000008711601	556201370	/nfs/dbraw/zinc/20/13/70/556201370.db2.gz	ZVSWFVHJTZRKAD-KZTGVZKYSA-N	-1	0	445.191	1.941	2	0		IDAFRM
C[C@@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@@H]3[C@@H]1CC[C@H]2O	ZINC000004096373	560193965	/nfs/dbraw/zinc/19/39/65/560193965.db2.gz	MUOHJTRCBBDUOW-FIJOHTIXSA-N	-1	0	448.512	1.175	1	0	in-vitro	IDAFRM
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000004099085	560196411	/nfs/dbraw/zinc/19/64/11/560196411.db2.gz	UOLJNXIDIXAGKF-ZCNNSNEGSA-N	-1	0	449.548	1.586	1	0	in-vitro	IDAFRM
O=C([O-])C[C@@H](NC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)Cc1ccccc1	ZINC000013589589	562996399	/nfs/dbraw/zinc/99/63/99/562996399.db2.gz	MDFBTPMSHHCBFM-QGZVFWFLSA-N	-1	0	434.470	1.445	1	0		IDAFRM
O=C([O-])CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21	ZINC000013863066	563013199	/nfs/dbraw/zinc/01/31/99/563013199.db2.gz	NWBGMXDBUUPYMX-AWEZNQCLSA-N	-1	0	444.465	1.533	1	0		IDAFRM
O=C([O-])C[C@H](NC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)c1cccnc1	ZINC000026150644	563029047	/nfs/dbraw/zinc/02/90/47/563029047.db2.gz	VTJWAOVRSHEKTB-HNNXBMFYSA-N	-1	0	429.502	1.487	1	0		IDAFRM
CC(C)(C)C1=C(C(=O)[O-])N2C(=O)[C@H](CNC(=O)CCNC(=O)Cc3ccccc3)[C@H]2O1	ZINC000026376203	563031096	/nfs/dbraw/zinc/03/10/96/563031096.db2.gz	DAJSUCVXEQABHF-VBKZILBWSA-N	-1	0	429.473	1.009	1	0		IDAFRM
O=C([O-])COc1ccc(C(=O)CNC(=O)CCCC2CC[NH2+]CC2)cc1OCC(=O)[O-]	ZINC000026576687	563033718	/nfs/dbraw/zinc/03/37/18/563033718.db2.gz	GGQTYBWYMJPIKG-UHFFFAOYSA-N	-1	0	436.461	1.082	1	0		IDAFRM
C[N@H+](CC(=O)[O-])[C@@H]1C[C@@H](C(=O)Oc2ccccc2C(=O)[O-])N(C(=O)c2ccccc2)C1	ZINC000027632400	563044827	/nfs/dbraw/zinc/04/48/27/563044827.db2.gz	TVIYBNWJBFUNOH-WBVHZDCISA-N	-1	0	426.425	1.590	1	0		IDAFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=O)OCOC(C)=O)CC3)cc21	ZINC000027885687	563047972	/nfs/dbraw/zinc/04/79/72/563047972.db2.gz	NFPBEEDXIKGZBL-UHFFFAOYSA-N	-1	0	435.408	1.638	1	0		IDAFRM
O=C([O-])[C@H]1CCCN1C(=O)CNCC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000028106986	563050715	/nfs/dbraw/zinc/05/07/15/563050715.db2.gz	WPGNBXOKKGNCRD-WOJBJXKFSA-N	-1	0	437.496	1.262	1	0		IDAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(C(=O)c5cncs5)c4s3)[C@H](C)[C@H]12	ZINC000028641243	563060261	/nfs/dbraw/zinc/06/02/61/563060261.db2.gz	OVDGNEJOBDHOSJ-PWLJWKHCSA-N	-1	0	444.494	1.737	1	0		IDAFRM
COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(C)noc2C)C(=O)[O-])cc1	ZINC000029127933	563075004	/nfs/dbraw/zinc/07/50/04/563075004.db2.gz	KNSNCKFGKKFIGH-HNNXBMFYSA-N	-1	0	426.429	1.486	1	0		IDAFRM
CCOC(=O)[C@@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)[O-])NC(=O)c1cccnc1	ZINC000029343464	563078589	/nfs/dbraw/zinc/07/85/89/563078589.db2.gz	VSYIMPIHYCRTTC-AEFFLSMTSA-N	-1	0	425.441	1.566	1	0		IDAFRM
CCCCc1ccc(OCC[C@H](N[C@H](C)C(=O)[O-])C(=O)N2NCCC[C@H]2C(=O)NC)cc1	ZINC000029468640	563080548	/nfs/dbraw/zinc/08/05/48/563080548.db2.gz	AWCXQBIUITTYEE-UXPWSPDFSA-N	-1	0	448.564	1.471	1	0		IDAFRM
CCSCCc1c([O-])n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O	ZINC000034090858	563085528	/nfs/dbraw/zinc/08/55/28/563085528.db2.gz	XNCMAMMIZNECDN-UHFFFAOYSA-N	-1	0	441.513	1.096	1	0		IDAFRM
Cc1nc(CN2CCn3c(=O)c([O-])c(C(=O)NCc4ccc(F)cc4)nc3C2(C)C)no1	ZINC000035017645	563088900	/nfs/dbraw/zinc/08/89/00/563088900.db2.gz	VBNUYFILDWGMIT-UHFFFAOYSA-N	-1	0	442.451	1.460	1	0		IDAFRM
O=S(=O)([N-]CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)c1c(F)cccc1F	ZINC000036380427	563093648	/nfs/dbraw/zinc/09/36/48/563093648.db2.gz	PWGUCNUXQHYXPI-UHFFFAOYSA-N	-1	0	448.469	1.383	3	0		IDAFRM
Cn1c(=O)c([O-])c(C(=O)NCc2ccc(F)cc2)nc1C(C)(C)NC(=O)c1ncccn1	ZINC000036925339	563095794	/nfs/dbraw/zinc/09/57/94/563095794.db2.gz	RHFNMJIJQXWOKR-UHFFFAOYSA-N	-1	0	440.435	1.010	1	0		IDAFRM
Cn1c(=O)c([O-])c(C(=O)NCc2ccc(F)cc2)nc1C(C)(C)NC(=O)c1cscn1	ZINC000040379795	563099632	/nfs/dbraw/zinc/09/96/32/563099632.db2.gz	PXTJWPDFMVIUTB-UHFFFAOYSA-N	-1	0	445.476	1.677	1	0		IDAFRM
Cn1c(=O)c([O-])c(C(=O)NCc2ccc(F)cc2)nc1C(C)(C)NC(=O)c1cnco1	ZINC000040392682	563099936	/nfs/dbraw/zinc/09/99/36/563099936.db2.gz	LTVWCFDOXHEYKS-UHFFFAOYSA-N	-1	0	429.408	1.208	1	0		IDAFRM
CC(C)c1ccc(CCNS(=O)(=O)c2cc(C(N)=[NH2+])ccc2[O-])c(NC(=O)C(=O)[O-])c1	ZINC000040392908	563100056	/nfs/dbraw/zinc/10/00/56/563100056.db2.gz	JVCOIFKQJCTFDZ-UHFFFAOYSA-N	-1	0	448.501	1.344	1	0		IDAFRM
CCN(C(=O)CN(C)C)c1cccn2c(=O)c([O-])c(C(=O)NCc3ccc(F)cc3)nc12	ZINC000040972619	563114959	/nfs/dbraw/zinc/11/49/59/563114959.db2.gz	OABQDCYPKAONAC-UHFFFAOYSA-N	-1	0	441.463	1.384	1	0		IDAFRM
CCCS(=O)(=O)[N-]C(=O)[C@@]1(C)CCCN(C(=O)c2cncc(Br)c2)C1	ZINC000061905869	563148481	/nfs/dbraw/zinc/14/84/81/563148481.db2.gz	LNTMMFXNOAPSJE-INIZCTEOSA-N	-1	0	432.340	1.942	3	0		IDAFRM
CC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)c(Cl)c2)c([O-])c(=O)n1C	ZINC000058592827	563145720	/nfs/dbraw/zinc/14/57/20/563145720.db2.gz	NYTDLCMIWTXHQU-FZMZJTMJSA-N	-1	0	440.834	1.840	1	0		IDAFRM
O=C([O-])CCCCCCN1C(=O)CS(=O)(=O)[C@@H]1CC[C@@H](O)COc1ccc(F)cc1	ZINC000059866767	563146794	/nfs/dbraw/zinc/14/67/94/563146794.db2.gz	MNKLINPOPGSEDM-VQIMIIECSA-N	-1	0	445.509	1.964	1	0		IDAFRM
CC1(C)S[C@@H]2[C@H](NC(=O)c3cccc(C(=O)N4CCCCC4)c3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000084635485	563174844	/nfs/dbraw/zinc/17/48/44/563174844.db2.gz	BQWJNEDRGKYTPS-ZRGWGRIASA-N	-1	0	431.514	1.558	1	0		IDAFRM
C[C@@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O	ZINC000085534252	563180000	/nfs/dbraw/zinc/18/00/00/563180000.db2.gz	MUOHJTRCBBDUOW-YXUOPCPJSA-N	-1	0	448.512	1.175	1	0		IDAFRM
CCOC(=O)[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)CCN1	ZINC000095590606	563190083	/nfs/dbraw/zinc/19/00/83/563190083.db2.gz	WNYDEDYUJPUQCP-OAHLLOKOSA-N	-1	0	433.436	1.524	1	0		IDAFRM
COc1cc(OC[C@H](O)CO)c(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1	ZINC000095597031	563191688	/nfs/dbraw/zinc/19/16/88/563191688.db2.gz	JUOFKXYNMCCWAA-LLVKDONJSA-N	-1	0	442.877	1.905	1	0		IDAFRM
COc1cc(OC[C@@H](O)CO)c(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1	ZINC000095597032	563191709	/nfs/dbraw/zinc/19/17/09/563191709.db2.gz	JUOFKXYNMCCWAA-NSHDSACASA-N	-1	0	442.877	1.905	1	0	in-vitro	IDAFRM
C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000013515299	571703007	/nfs/dbraw/zinc/70/30/07/571703007.db2.gz	MTKNDAQYHASLID-PNQWEGGDSA-N	-1	0	448.512	1.526	1	0	endogenous,world	IDAFRM
CC[C@H]1[C@@H]2C(=O)N(/C(=C\C(=O)[O-])[C@@H]3C[C@H](C)C(=O)O3)CCC[C@H]2O[C@]12C=C(C)C(=O)O2	ZINC000070454860	291321580	/nfs/dbraw/zinc/32/15/80/291321580.db2.gz	JUYMQCOCANDESC-ILJPQRDMSA-N	-1	0	433.457	1.770	1	0	biogenic,in-vitro	IDAFRM
O=C([O-])[C@@H](CCCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)N1C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O	ZINC000017975982	527643967	/nfs/dbraw/zinc/64/39/67/527643967.db2.gz	QVQQYVHBVKGSMN-BTPKVONISA-N	-1	0	438.480	1.224	1	0		IDAFRM
COC(=O)[C@H](C)NC(=O)[C@H](NS(=O)(=O)c1nc2ccccc2s1)c1ccccc1	ZINC000001654819	562923943	/nfs/dbraw/zinc/92/39/43/562923943.db2.gz	NPKQWUZEAKGBJI-BLLLJJGKSA-N	-1	0	433.511	1.994	1	0		IDAFRM
O=c1[n-]/c(=C\c2ccccn2)c(=O)[nH]/c1=C\c1ccc(OCCCc2cccnc2)cc1	ZINC000003955592	562939850	/nfs/dbraw/zinc/93/98/50/562939850.db2.gz	BJERXUSOIKLRIV-OZKZUFLSSA-N	-1	0	426.476	1.522	1	0		IDAFRM
O=C([O-])C[C@@H](NC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)CCc1ccccc1	ZINC000013589591	562996412	/nfs/dbraw/zinc/99/64/12/562996412.db2.gz	LPNMHHHHHHDQDN-GOSISDBHSA-N	-1	0	448.497	1.487	1	0		IDAFRM
CC(C)[C@H](NC(=O)COc1cccc2ccccc21)C(=O)N[C@@H](CC(=O)[O-])C(=O)CF	ZINC000013916174	563013987	/nfs/dbraw/zinc/01/39/87/563013987.db2.gz	ASXXQUOKPQNCHQ-KKSFZXQISA-N	-1	0	432.448	1.858	1	0		IDAFRM
CC(C)[C@H](NC(=O)C(C)(C)O)C(=O)N[C@@H](CC(=O)[O-])C(=O)CSCc1ccccc1	ZINC000014947290	563015451	/nfs/dbraw/zinc/01/54/51/563015451.db2.gz	NFIKFLKFPBETBR-YJBOKZPZSA-N	-1	0	438.546	1.360	1	0		IDAFRM
C[C@H](N)c1nc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])co1	ZINC000014964026	563016268	/nfs/dbraw/zinc/01/62/68/563016268.db2.gz	FBRCDLGEWAXPMI-IWEFOYFVSA-N	-1	0	439.472	1.592	1	0	in-vitro	IDAFRM
CNC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)[C@H](CCc1ccccc1)CC(=O)[O-]	ZINC000026395324	563031774	/nfs/dbraw/zinc/03/17/74/563031774.db2.gz	FBSRGDLMHOPCIT-UXHICEINSA-N	-1	0	448.541	1.748	1	0		IDAFRM
CCOC(=O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(C(=O)[O-])c3)cc21	ZINC000026498574	563032598	/nfs/dbraw/zinc/03/25/98/563032598.db2.gz	DNKXMLPAPRDIPO-UHFFFAOYSA-N	-1	0	425.319	1.761	1	0		IDAFRM
CN(Cc1nc2c(cccc2N)[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)[O-])N2	ZINC000026847611	563037708	/nfs/dbraw/zinc/03/77/08/563037708.db2.gz	JQYCFEBYEBNEHP-KRWDZBQOSA-N	-1	0	436.472	1.645	1	0		IDAFRM
Cc1ccc2nc(CN(C)C(=O)c3ccc4c(c3)CN(C)C(=O)[C@H](CC(=O)[O-])N4)[nH]c2n1	ZINC000026936647	563037941	/nfs/dbraw/zinc/03/79/41/563037941.db2.gz	RWYVJJKDFYFYFO-KRWDZBQOSA-N	-1	0	436.472	1.766	1	0		IDAFRM
COc1ccc(CCC(=O)c2c(O)cc(OCCNS(=O)(=O)[O-])cc2O)cc1O	ZINC000027424651	563042156	/nfs/dbraw/zinc/04/21/56/563042156.db2.gz	QHBSBTKMASTCBQ-UHFFFAOYSA-N	-1	0	427.431	1.399	1	0		IDAFRM
C/C(=C\c1ncc(/C=C/C(=O)[O-])o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	ZINC000027521921	563042844	/nfs/dbraw/zinc/04/28/44/563042844.db2.gz	KDDDSJCEEINOIF-KHDYWWRKSA-N	-1	0	437.489	1.477	1	0		IDAFRM
C[N@H+](CC(=O)[O-])[C@@H]1C[C@H](C(=O)Oc2ccccc2C(=O)[O-])N(C(=O)c2ccccc2)C1	ZINC000027632406	563044842	/nfs/dbraw/zinc/04/48/42/563044842.db2.gz	TVIYBNWJBFUNOH-NVXWUHKLSA-N	-1	0	426.425	1.590	1	0		IDAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN(c3cccc4ccccc43)S(C)(=O)=O)[C@H](C)[C@H]12	ZINC000027733300	563046172	/nfs/dbraw/zinc/04/61/72/563046172.db2.gz	XYQJQYQRIQQVBT-AUECHSEWSA-N	-1	0	444.509	1.802	1	0		IDAFRM
COc1ccc2c(COC(=O)[C@@H](N)[C@H](OCc3ccccc3)C(=O)[O-])cc(=O)oc2c1	ZINC000028101980	563050623	/nfs/dbraw/zinc/05/06/23/563050623.db2.gz	UDZCBZATYSBTMU-PMACEKPBSA-N	-1	0	427.409	1.842	1	0		IDAFRM
Cn1nnnc1SC1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	ZINC000028819204	563065163	/nfs/dbraw/zinc/06/51/63/563065163.db2.gz	YWGJXXJQRLXEBC-UHFFFAOYSA-N	-1	0	434.428	1.817	1	0		IDAFRM
O=C([O-])C1=C(CSC2N=NN=N2)CS[C@@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N12	ZINC000029402817	563079338	/nfs/dbraw/zinc/07/93/38/563079338.db2.gz	JHYVYITWIXKCEL-SWLSCSKDSA-N	-1	0	432.487	1.818	1	0		IDAFRM
CCN1CCN(c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c3ncccc32)C(=O)C1=O	ZINC000034820446	563088063	/nfs/dbraw/zinc/08/80/63/563088063.db2.gz	NJLOOHYIZKBYNA-UHFFFAOYSA-N	-1	0	437.431	1.600	1	0		IDAFRM
C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(-c4nnn[n-]4)cn1c23	ZINC000043203724	563119553	/nfs/dbraw/zinc/11/95/53/563119553.db2.gz	PGGOXLGRXYEHIB-JTQLQIEISA-N	-1	0	425.428	1.555	1	0		IDAFRM
Cn1c(=O)c([O-])c(C(=O)NCc2ccc(F)cc2)nc1[C@@H]1C[C@H](F)CN1Cc1ccon1	ZINC000058582717	563145179	/nfs/dbraw/zinc/14/51/79/563145179.db2.gz	YWYHIDAJZXGQKF-HOCLYGCPSA-N	-1	0	445.426	1.828	1	0		IDAFRM
COc1cc(C(=O)N2CCC[C@](C)(C(=O)[N-]S(=O)(=O)C3CC3)C2)cc(OC)c1OC	ZINC000061905045	563148237	/nfs/dbraw/zinc/14/82/37/563148237.db2.gz	YIQHHWDXPBUGHC-FQEVSTJZSA-N	-1	0	440.518	1.563	3	0		IDAFRM
C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c(nc3cc(F)ccn32)C1)C(=O)[O-]	ZINC000071330376	563162407	/nfs/dbraw/zinc/16/24/07/563162407.db2.gz	HKMCNRZPOCVMKL-DYHNYNMBSA-N	-1	0	444.488	1.923	1	0		IDAFRM
CCCOCCn1c(=O)nc(N[C@H](C)C(=O)[O-])c2nnc(-c3ccc(OC)nc3)cc21	ZINC000073160772	563169526	/nfs/dbraw/zinc/16/95/26/563169526.db2.gz	HOKCYKHLUVOXNW-GFCCVEGCSA-N	-1	0	428.449	1.569	1	0		IDAFRM
C[C@]12CC[C@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O	ZINC000013515303	571703116	/nfs/dbraw/zinc/70/31/16/571703116.db2.gz	MUOHJTRCBBDUOW-WHUSCNGYSA-N	-1	0	448.512	1.175	1	0	endogenous,world	IDAFRM
C[C@@]12CC[C@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@@H]3[C@@H]1CC[C@H]2O	ZINC000004096375	560194059	/nfs/dbraw/zinc/19/40/59/560194059.db2.gz	MUOHJTRCBBDUOW-QVHPXOQOSA-N	-1	0	448.512	1.175	1	0	in-vitro	IDAFRM
O=C([O-])C1=C(Sc2nncs2)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12	ZINC000003946806	562939687	/nfs/dbraw/zinc/93/96/87/562939687.db2.gz	AQGXMJMRSUJMOJ-IUODEOHRSA-N	-1	0	434.524	1.569	1	0		IDAFRM
NS(=O)(=O)c1ccc(NC(=O)c2cccc(C(=O)[O-])n2)c(I)c1	ZINC000013799123	563007590	/nfs/dbraw/zinc/00/75/90/563007590.db2.gz	BXYDCMJPWMOWSF-UHFFFAOYSA-N	-1	0	447.210	1.284	1	0		IDAFRM
C[C@@](CCCCn1cnc2c1NC=NC[C@H]2O)(C(=O)[O-])C(=O)NCCc1ccccc1	ZINC000013807816	563008604	/nfs/dbraw/zinc/00/86/04/563008604.db2.gz	RBWOXWHYYOMFDY-VGSWGCGISA-N	-1	0	427.505	1.990	1	0		IDAFRM
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3cnns3)CC[C@H]12)c1ccccc1	ZINC000026376274	563031082	/nfs/dbraw/zinc/03/10/82/563031082.db2.gz	IOCNHBJETDJDPE-HONMWMINSA-N	-1	0	431.499	1.116	1	0		IDAFRM
CN(Cc1nc2c([nH]1)CCCC2)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)[O-])N2	ZINC000026851558	563037839	/nfs/dbraw/zinc/03/78/39/563037839.db2.gz	BOGKCCITBZWXSX-SFHVURJKSA-N	-1	0	425.489	1.788	1	0		IDAFRM
CC(C)[C@H](NC(=O)CCC(=O)OCc1ccccc1)C(=O)N[C@H](CC(=O)[O-])C(=O)CF	ZINC000028392836	563054513	/nfs/dbraw/zinc/05/45/13/563054513.db2.gz	VCAPJAONADDXIA-QRWLVFNGSA-N	-1	0	438.452	1.149	1	0		IDAFRM
Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)[O-])cc1	ZINC000028958559	563070607	/nfs/dbraw/zinc/07/06/07/563070607.db2.gz	MRIWCRJSBNZSRG-LBPRGKRZSA-N	-1	0	446.407	1.929	1	0		IDAFRM
CCCc1c([O-])n(Cc2ccc(Cl)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O	ZINC000034090821	563085518	/nfs/dbraw/zinc/08/55/18/563085518.db2.gz	IUMSINCIRMQAQD-UHFFFAOYSA-N	-1	0	429.864	1.406	1	0		IDAFRM
CNC(=O)c1ncc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[n-]c21	ZINC000034821178	563088151	/nfs/dbraw/zinc/08/81/51/563088151.db2.gz	WZSGGXYLZMXILD-UHFFFAOYSA-N	-1	0	437.431	1.229	1	0		IDAFRM
CCCn1c2[nH]c(C34CCC(C(=O)NCC(=O)[O-])(CC3)CC4)nc2c(=O)n(CCC)c1=O	ZINC000036124127	563091028	/nfs/dbraw/zinc/09/10/28/563091028.db2.gz	CSJZKKRAYVYQCY-UHFFFAOYSA-N	-1	0	445.520	1.499	1	0		IDAFRM
O=C([O-])Cc1csc(=NC(=O)CS(=O)(=O)c2ccc(-c3ccccc3)cc2)n1O	ZINC000040936097	563112758	/nfs/dbraw/zinc/11/27/58/563112758.db2.gz	DFMZDLJCFGHJJM-FMQUCBEESA-N	-1	0	432.479	1.982	1	0		IDAFRM
NC(=O)c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)nn1	ZINC000049055586	563137195	/nfs/dbraw/zinc/13/71/95/563137195.db2.gz	OXBQZESNSKDCDS-UHFFFAOYSA-N	-1	0	441.423	1.101	1	0		IDAFRM
CCCC(=O)N1CC[C@]1(C)C(=O)[N-]S(=O)(=O)c1cc2c(cc1C)CCCS2(=O)=O	ZINC000061897687	563147608	/nfs/dbraw/zinc/14/76/08/563147608.db2.gz	UEUGNYVVOWUWQI-LJQANCHMSA-N	-1	0	442.559	1.311	3	0		IDAFRM
COc1cc(N2CCOCC2)cn2c(=O)c([O-])c(C(=O)NCc3ccc(F)cc3)nc12	ZINC000064526910	563154429	/nfs/dbraw/zinc/15/44/29/563154429.db2.gz	YLCZIGRLLGSSOZ-UHFFFAOYSA-N	-1	0	428.420	1.314	1	0		IDAFRM
O=C([O-])C1CCN(C(=O)CNS(=O)(=O)NCc2cccc(Oc3ccccc3)c2)CC1	ZINC000073311824	563172312	/nfs/dbraw/zinc/17/23/12/563172312.db2.gz	KRUKLDAJACTKBB-UHFFFAOYSA-N	-1	0	447.513	1.726	1	0		IDAFRM
O=C([O-])[C@H](CCCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)N1C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O	ZINC000018255734	526301493	/nfs/dbraw/zinc/30/14/93/526301493.db2.gz	QVQQYVHBVKGSMN-ZHNWCQRMSA-N	-1	0	438.480	1.224	1	0		IDAFRM
O=CN(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCc2ccccc2N(CC(=O)[O-])C1=O	ZINC000003821448	562938829	/nfs/dbraw/zinc/93/88/29/562938829.db2.gz	VJMGHCZAAFBQOG-MOPGFXCFSA-N	-1	0	439.468	1.242	1	0		IDAFRM
O=C([O-])Cn1nc2n(Cc3ccc(Br)cc3F)c3ccccc3n2c(=O)c1=O	ZINC000013470509	562987782	/nfs/dbraw/zinc/98/77/82/562987782.db2.gz	CGRLDUWKCSABGI-UHFFFAOYSA-N	-1	0	447.220	1.845	1	0		IDAFRM
COc1cnc(O[C@H](C(=O)[O-])[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccccc32)nc1	ZINC000013561026	562994261	/nfs/dbraw/zinc/99/42/61/562994261.db2.gz	WHEOLVDPGZPPSM-OFNKIYASSA-N	-1	0	434.452	1.827	1	0		IDAFRM
O=C([O-])C[C@H](NC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)Cc1ccccc1	ZINC000013589590	562996369	/nfs/dbraw/zinc/99/63/69/562996369.db2.gz	MDFBTPMSHHCBFM-KRWDZBQOSA-N	-1	0	434.470	1.445	1	0		IDAFRM
COCCCn1c2cc(-c3ccc(OCC(=O)[O-])cc3)[nH]c2c(=O)n(CCCOC)c1=O	ZINC000013679025	563000772	/nfs/dbraw/zinc/00/07/72/563000772.db2.gz	STGTTYAHEHFQEG-UHFFFAOYSA-N	-1	0	445.472	1.695	1	0		IDAFRM
C[C@](CCCCn1cnc2c1NC=NC[C@H]2O)(C(=O)[O-])C(=O)NCCc1ccccc1	ZINC000013807818	563008651	/nfs/dbraw/zinc/00/86/51/563008651.db2.gz	RBWOXWHYYOMFDY-VGOFRKELSA-N	-1	0	427.505	1.990	1	0		IDAFRM
CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)CCCc1ccccc1	ZINC000014952634	563015716	/nfs/dbraw/zinc/01/57/16/563015716.db2.gz	GZNYGENYMOZQAC-IBGZPJMESA-N	-1	0	431.514	1.924	1	0		IDAFRM
CNC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)[C@@H](CCc1ccccc1)CC(=O)[O-]	ZINC000026395323	563031784	/nfs/dbraw/zinc/03/17/84/563031784.db2.gz	FBSRGDLMHOPCIT-PMACEKPBSA-N	-1	0	448.541	1.748	1	0		IDAFRM
Cc1nnc(SC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3SC2)s1	ZINC000026577328	563033833	/nfs/dbraw/zinc/03/38/33/563033833.db2.gz	IQURDYALUUXKIJ-XJKSGUPXSA-N	-1	0	448.551	1.877	1	0		IDAFRM
CCc1nc2ccccc2c(=O)n1CC(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C1	ZINC000027179196	563040089	/nfs/dbraw/zinc/04/00/89/563040089.db2.gz	YRROITXMTQMHJD-BBRMVZONSA-N	-1	0	444.488	1.538	1	0		IDAFRM
COc1cc2nc(N3CCC(Nc4cnc(C(=O)[O-])c(N)n4)CC3)nc(N)c2cc1OC	ZINC000027524336	563042985	/nfs/dbraw/zinc/04/29/85/563042985.db2.gz	LIYNPJTUVWKIFC-UHFFFAOYSA-N	-1	0	440.464	1.381	1	0		IDAFRM
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C(F)(F)F)CC[C@H]12)c1ccc(O)c(Cl)c1	ZINC000028256019	563052373	/nfs/dbraw/zinc/05/23/73/563052373.db2.gz	RGUBZLDQGSUGNR-JLLWLGSASA-N	-1	0	433.770	1.436	1	0		IDAFRM
CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(N4C[C@@H]4c4ccccn4)c3c2F)CC1	ZINC000029253321	563077362	/nfs/dbraw/zinc/07/73/62/563077362.db2.gz	IYWKETRMPNHRCE-WPUOIDIFSA-N	-1	0	441.438	1.818	1	0		IDAFRM
NC(=O)[C@@H]1Cc2ccccc2N1C(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000029343861	563078689	/nfs/dbraw/zinc/07/86/89/563078689.db2.gz	PQHJVKODBVAYMS-AEFFLSMTSA-N	-1	0	425.441	1.589	1	0		IDAFRM
CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2CCN1Cc1cnco1	ZINC000036520084	563095681	/nfs/dbraw/zinc/09/56/81/563095681.db2.gz	NDYNDZNHTYFBJC-UHFFFAOYSA-N	-1	0	427.436	1.757	1	0		IDAFRM
Cn1c(=O)c([O-])c(C(=O)NCc2ccc(F)cc2)nc1C(C)(C)NC(=O)c1ccccn1	ZINC000036925341	563095823	/nfs/dbraw/zinc/09/58/23/563095823.db2.gz	AYYZVIZCPBKXCO-UHFFFAOYSA-N	-1	0	439.447	1.615	1	0		IDAFRM
Nc1ncnc2ncn([C@H]3CC[C@@H](COS(=O)(=O)[N-]C(=O)c4ccccc4O)C3)c21	ZINC000040764368	563106612	/nfs/dbraw/zinc/10/66/12/563106612.db2.gz	QNELDFKVSYNMOB-NEPJUHHUSA-N	-1	0	432.462	1.147	1	0		IDAFRM
CC(C)c1ccc(CCNS(=O)(=O)c2cc(C(N)=[NH2+])ccc2[O-])c(OCC(=O)[O-])c1	ZINC000040864199	563108619	/nfs/dbraw/zinc/10/86/19/563108619.db2.gz	GXSSTHWNSPWUIX-UHFFFAOYSA-N	-1	0	435.502	1.784	1	0		IDAFRM
O=C([O-])c1cn(C2CC2)c2nc(N3CCC[C@H]3Cn3cc(CO)nn3)c(F)cc2c1=O	ZINC000043015653	563116821	/nfs/dbraw/zinc/11/68/21/563116821.db2.gz	SEQYFJZVBMUEKD-ZDUSSCGKSA-N	-1	0	428.424	1.322	1	0		IDAFRM
CNS(=O)(=O)c1ccc2c(c1)C(=Cc1[nH]c3c(c1CCC(=O)[O-])C(=O)CCC3)C(=O)N2	ZINC000058568919	563144689	/nfs/dbraw/zinc/14/46/89/563144689.db2.gz	JOBVMHHFKRAVRI-UVTDQMKNSA-N	-1	0	443.481	1.952	1	0		IDAFRM
O=C(CN1CCC[C@H](NS(=O)(=O)c2nc3ccc(Cl)cc3[n-]2)C1=O)N1CCCC1	ZINC000073167400	563169707	/nfs/dbraw/zinc/16/97/07/563169707.db2.gz	WUESRISJSXUOKK-AWEZNQCLSA-N	-1	0	439.925	1.108	1	0		IDAFRM
O=C([O-])Cn1nnc(-c2cc(N3C[C@@H]4CN(c5cc(F)ccc5Cl)C[C@H]4C3)no2)n1	ZINC000073222682	563170764	/nfs/dbraw/zinc/17/07/64/563170764.db2.gz	ZMSGLYQOQFYEBI-QWRGUYRKSA-N	-1	0	433.831	1.778	1	0		IDAFRM
C[C@]12CC[C@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O	ZINC000013515302	571702777	/nfs/dbraw/zinc/70/27/77/571702777.db2.gz	MUOHJTRCBBDUOW-PNQWEGGDSA-N	-1	0	448.512	1.175	1	0	endogenous,world	IDAFRM
CC(C)C[C@H](NC(=O)[C@H]1Cc2ccccc2N1)C(=O)N[C@H](CC(F)F)C(=O)C(=O)[O-]	ZINC000013586357	562995299	/nfs/dbraw/zinc/99/52/99/562995299.db2.gz	MIDNGXIGHQSQBS-QLFBSQMISA-N	-1	0	425.432	1.348	1	0		IDAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(=C(Br)Br)[C@H]2SC1	ZINC000013740785	563003134	/nfs/dbraw/zinc/00/31/34/563003134.db2.gz	IAYUXXWVOBMOKN-SNVBAGLBSA-N	-1	0	427.070	1.805	1	0		IDAFRM
CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)CCc1ccc(C)cc1	ZINC000014952729	563015754	/nfs/dbraw/zinc/01/57/54/563015754.db2.gz	JCCIKOYRUWHOHY-IBGZPJMESA-N	-1	0	431.514	1.842	1	0		IDAFRM
CC(C)(C)c1nc(CN2C(=O)C[C@]3(c4cc(Cl)ccc4N(CC(=O)[O-])C3=O)C2=O)no1	ZINC000014976752	563017097	/nfs/dbraw/zinc/01/70/97/563017097.db2.gz	SYZBWTOXLKZZNP-HXUWFJFHSA-N	-1	0	446.847	1.649	1	0		IDAFRM
COc1ccc([C@@H]2c3cc4c(cc3O[C@](O)(CO)[C@H]2C(=O)[O-])OCO4)c(OC)c1OC	ZINC000016952869	563021108	/nfs/dbraw/zinc/02/11/08/563021108.db2.gz	PCTHWZMPAXEOPM-CBGDNZLLSA-N	-1	0	434.397	1.347	1	0		IDAFRM
O=C([O-])[C@@H]1CCCN1C(=O)[C@@H](O)CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000026667370	563035180	/nfs/dbraw/zinc/03/51/80/563035180.db2.gz	VAVYJSRDDSMKKO-ZJOUEHCJSA-N	-1	0	438.480	1.423	1	0		IDAFRM
Cn1ccccc1=N[C@H](C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccccc1	ZINC000027523635	563042914	/nfs/dbraw/zinc/04/29/14/563042914.db2.gz	FOWPRDSUIBHXGU-BOSXTWCSSA-O	-1	0	441.533	1.296	1	0		IDAFRM
O=C([O-])[C@H](CCc1ccccc1)[NH2+][C@H]1Cc2ccccc2[C@H]2COC[C@H](C(=O)[O-])N2C1=O	ZINC000027655061	563045329	/nfs/dbraw/zinc/04/53/29/563045329.db2.gz	MONULKJBDUZWNA-UWHLTILDSA-N	-1	0	438.480	1.640	1	0		IDAFRM
O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000028013715	563049791	/nfs/dbraw/zinc/04/97/91/563049791.db2.gz	BQHZBGXKRPTFPK-ZCNNSNEGSA-N	-1	0	438.480	1.423	1	0		IDAFRM
O=C([O-])C(=O)c1ccc(-n2cc(C(=O)N[C@H](CO)Cc3c[nH]c4ccccc34)nn2)cc1	ZINC000028641290	563060255	/nfs/dbraw/zinc/06/02/55/563060255.db2.gz	XASVCCUMSURLFJ-HNNXBMFYSA-N	-1	0	433.424	1.349	1	0		IDAFRM
Nc1nc(N)c2c([nH+]1)CC[C@@H]2CCCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000029348258	563078808	/nfs/dbraw/zinc/07/88/08/563078808.db2.gz	DSPMDRAVVJOBBC-XJKSGUPXSA-N	-1	0	441.488	1.742	1	0		IDAFRM
Cn1c2nc3n(c2c(=O)n(C)c1=O)c(=O)c([C@@H]1C=CCCC1)c([O-])n3Cc1ccccc1	ZINC000034090850	563085539	/nfs/dbraw/zinc/08/55/39/563085539.db2.gz	YRBKYAKALXXPPA-OAHLLOKOSA-N	-1	0	433.468	1.624	1	0		IDAFRM
Cn1c(=O)c([O-])c(C(=O)NCc2ccc(F)cc2)nc1C(C)(C)NC(=O)c1cccnn1	ZINC000036925338	563095746	/nfs/dbraw/zinc/09/57/46/563095746.db2.gz	INZUGTGTHGBOFW-UHFFFAOYSA-N	-1	0	440.435	1.010	1	0		IDAFRM
COc1ccc2[nH]cc(/C=c3\[n-]c(=O)/c(=C/c4c[nH]c5ccc(OC)cc45)[nH]c3=O)c2c1	ZINC000040918211	563111733	/nfs/dbraw/zinc/11/17/33/563111733.db2.gz	KJPRBXRNKGEUOI-BDVMWVQXSA-N	-1	0	428.448	1.701	1	0		IDAFRM
Cc1nc(N)ccc1CNC(=O)CCN1c2ccccc2SC[C@@H](NCC(=O)[O-])C1=O	ZINC000043059106	563117462	/nfs/dbraw/zinc/11/74/62/563117462.db2.gz	COVYNCWQXSDWGG-OAHLLOKOSA-N	-1	0	443.529	1.160	1	0		IDAFRM
CCCC(=O)N1CC[C@@]1(C)C(=O)[N-]S(=O)(=O)c1cc2c(cc1C)CCCS2(=O)=O	ZINC000061897686	563147602	/nfs/dbraw/zinc/14/76/02/563147602.db2.gz	UEUGNYVVOWUWQI-IBGZPJMESA-N	-1	0	442.559	1.311	3	0		IDAFRM
COCCn1c(=O)cc2[n-]n(CCN3CCOCC3)c(=O)c2c1COc1ccc(F)cc1	ZINC000064447340	563153234	/nfs/dbraw/zinc/15/32/34/563153234.db2.gz	BHIJBNMXZGAWNV-UHFFFAOYSA-N	-1	0	446.479	1.188	1	0		IDAFRM
O=C(NCc1ccc(F)cc1)c1nc2c(Cl)cc(N3CCOCC3)cn2c(=O)c1[O-]	ZINC000064548554	563155400	/nfs/dbraw/zinc/15/54/00/563155400.db2.gz	ISTSAPNDYCXGDZ-UHFFFAOYSA-N	-1	0	432.839	1.959	1	0		IDAFRM
O=C([O-])c1ccc(-c2c(Cl)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2Cl)cc1	ZINC000072108630	563163161	/nfs/dbraw/zinc/16/31/61/563163161.db2.gz	CZKKTBRGIPKRJB-REPCXEQLSA-N	-1	0	445.251	1.537	1	0		IDAFRM
O=C1[N-]C(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCF)CC2)C(=O)N1	ZINC000073200243	563170357	/nfs/dbraw/zinc/17/03/57/563170357.db2.gz	BRXGWWVUCIZYMM-UHFFFAOYSA-N	-1	0	426.448	1.627	1	0		IDAFRM
CCNC(=O)c1noc(-c2cc(Cl)c([O-])cc2O)c1NC(=O)CCN1CCOCC1	ZINC000073223615	563170879	/nfs/dbraw/zinc/17/08/79/563170879.db2.gz	CLGCYNQGBOFRIU-UHFFFAOYSA-N	-1	0	438.868	1.817	1	0		IDAFRM
O=C([O-])CNC(=O)c1cc(I)cc(I)c1	ZINC000084742082	563179188	/nfs/dbraw/zinc/17/91/88/563179188.db2.gz	BHUGHOFEJKBFRY-UHFFFAOYSA-N	-1	0	430.967	1.710	1	0	in-man	IDAFRM
COc1cc(O)c2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@H](OS(=O)(=O)[O-])C2=O	ZINC000095914725	291323708	/nfs/dbraw/zinc/32/37/08/291323708.db2.gz	NEFAJGBCGHGZRI-ZWKOTPCHSA-N	-1	0	426.399	1.922	1	0	biogenic,in-vitro	IDAFRM
O=C([O-])c1ccccc1S(=O)(=O)NC[C@@H](O)COc1ccc(Br)cc1	ZINC000006191413	562946487	/nfs/dbraw/zinc/94/64/87/562946487.db2.gz	LVRMNOUHNUGIBX-GFCCVEGCSA-N	-1	0	430.276	1.866	3	0		IDAFRM
O=C([O-])C[C@H](NC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2)c1cccnc1	ZINC000013436045	562985949	/nfs/dbraw/zinc/98/59/49/562985949.db2.gz	BHDLQEOXHBGVFT-SFHVURJKSA-N	-1	0	425.489	1.606	1	0		IDAFRM
CC(C)C[C@H](NC(=O)[C@H]1Cc2ccccc2N1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)[O-]	ZINC000013586355	562995208	/nfs/dbraw/zinc/99/52/08/562995208.db2.gz	MIDNGXIGHQSQBS-SOUVJXGZSA-N	-1	0	425.432	1.348	1	0		IDAFRM
CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2N1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)[O-]	ZINC000013586354	562995214	/nfs/dbraw/zinc/99/52/14/562995214.db2.gz	MIDNGXIGHQSQBS-KKUMJFAQSA-N	-1	0	425.432	1.348	1	0		IDAFRM
C[C@H]([NH2+][C@H](CCCNC(=O)OCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000013590057	562996582	/nfs/dbraw/zinc/99/65/82/562996582.db2.gz	YSXIHAWDZYYCHW-UAGQMJEPSA-N	-1	0	435.477	1.200	1	0		IDAFRM
CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)CCc1ccc(OC)cc1	ZINC000014952720	563015728	/nfs/dbraw/zinc/01/57/28/563015728.db2.gz	HIFLGNOXUZTUCD-IBGZPJMESA-N	-1	0	447.513	1.542	1	0		IDAFRM
COc1ccccc1CN1C(=O)C[C@@]2(c3cc(Cl)ccc3N(CC(=O)[O-])C2=O)C1=O	ZINC000014976646	563017005	/nfs/dbraw/zinc/01/70/05/563017005.db2.gz	MGAOEUROKBHMFA-NRFANRHFSA-N	-1	0	428.828	1.977	1	0		IDAFRM
COc1cc(/C=C/C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])cc(OC)c1OC	ZINC000016958687	563021211	/nfs/dbraw/zinc/02/12/11/563021211.db2.gz	SAZDGPRWZSXGOK-ZPRPGGBJSA-N	-1	0	436.486	1.357	1	0		IDAFRM
CC(=O)NCCCC[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccccc1	ZINC000026391673	563031628	/nfs/dbraw/zinc/03/16/28/563031628.db2.gz	JAVDSJXLDPAJCP-PFRQMTDMSA-N	-1	0	447.557	1.708	1	0		IDAFRM
C[C@H]([NH2+][C@@H](Cc1ccccc1)C(=O)[O-])C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)[O-]	ZINC000026747575	563036413	/nfs/dbraw/zinc/03/64/13/563036413.db2.gz	CKJXIEFPECQCPK-SNRMKQJTSA-N	-1	0	439.468	1.578	1	0		IDAFRM
CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1	ZINC000027079880	563039102	/nfs/dbraw/zinc/03/91/02/563039102.db2.gz	UIUFIRMBJPXIHM-XSLAGTTESA-N	-1	0	432.473	1.104	1	0		IDAFRM
COc1ccc(CCC(=O)c2c(O)cc(O[C@@H](C[C@H](O)CO)C(=O)[O-])cc2O)cc1O	ZINC000027424750	563042184	/nfs/dbraw/zinc/04/21/84/563042184.db2.gz	SMXPGLIJGOFPJB-BUXKBTBVSA-N	-1	0	436.413	1.203	1	0		IDAFRM
Cn1ccccc1=N[C@H](C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccccc1	ZINC000027523637	563042947	/nfs/dbraw/zinc/04/29/47/563042947.db2.gz	FOWPRDSUIBHXGU-CLWJZODNSA-O	-1	0	441.533	1.296	1	0		IDAFRM
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)CCC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000028013710	563049757	/nfs/dbraw/zinc/04/97/57/563049757.db2.gz	BQHZBGXKRPTFPK-AQNXPRMDSA-N	-1	0	438.480	1.423	1	0		IDAFRM
CC(=O)[N-]S(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1	ZINC000028106439	563050709	/nfs/dbraw/zinc/05/07/09/563050709.db2.gz	RLCZTSJLSWOTKF-UHFFFAOYSA-N	-1	0	435.479	1.383	1	0		IDAFRM
Nc1nc(N)c2c([nH+]1)CC[C@@H]2CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000029393447	563079122	/nfs/dbraw/zinc/07/91/22/563079122.db2.gz	DSEABRSLDYUZCE-SWLSCSKDSA-N	-1	0	427.461	1.351	1	0		IDAFRM
CNC(=O)[C@@H]1CCCNN1C(=O)[C@H](CCOc1ccc(C(C)C)cc1)N[C@H](C)C(=O)[O-]	ZINC000029479479	563081052	/nfs/dbraw/zinc/08/10/52/563081052.db2.gz	WLYMEGWHRCAYOJ-MNEFBYGVSA-N	-1	0	434.537	1.252	1	0		IDAFRM
CCCCc1c([O-])n(Cc2ccc(F)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O	ZINC000034090829	563085554	/nfs/dbraw/zinc/08/55/54/563085554.db2.gz	CTOPXJCOVKFHFO-UHFFFAOYSA-N	-1	0	427.436	1.282	1	0		IDAFRM
CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2CCN1Cc1cn[nH]c1	ZINC000035017626	563088884	/nfs/dbraw/zinc/08/88/84/563088884.db2.gz	AMRZCSVAERLSTN-UHFFFAOYSA-N	-1	0	426.452	1.492	1	0		IDAFRM
COc1ccc2cc([C@@H](N)C(=O)N[C@@H]3C(=O)N4C(C(=O)[O-])=C(C)CS[C@H]34)ccc2c1	ZINC000040676362	563105849	/nfs/dbraw/zinc/10/58/49/563105849.db2.gz	YRGZQHXUINGJFN-JXXFODFXSA-N	-1	0	427.482	1.607	1	0		IDAFRM
CCCS(=O)(=O)[N-]C(=O)[C@@]1(C)CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)C1	ZINC000061902904	563147859	/nfs/dbraw/zinc/14/78/59/563147859.db2.gz	WPAJYSJZDHMDJA-IBGZPJMESA-N	-1	0	428.507	1.421	3	0		IDAFRM
Cc1cc(C(=O)N2CC[C@@]2(C)C(=O)[N-]S(=O)(=O)c2cccc(OC(F)F)c2)nn1C	ZINC000061929617	563150500	/nfs/dbraw/zinc/15/05/00/563150500.db2.gz	WAINVMBOICFSRI-SFHVURJKSA-N	-1	0	442.444	1.440	3	0		IDAFRM
Nc1ncnc2c1ncn2CCOC[P@@](=O)([O-])OCCCCCCCC[C@H](O)CO	ZINC000072105941	563162993	/nfs/dbraw/zinc/16/29/93/563162993.db2.gz	ULJBENVGQYKPLG-HNNXBMFYSA-N	-1	0	445.457	1.669	1	0		IDAFRM
C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000013515300	571702759	/nfs/dbraw/zinc/70/27/59/571702759.db2.gz	MTKNDAQYHASLID-WHUSCNGYSA-N	-1	0	448.512	1.526	1	0	endogenous,world	IDAFRM
Cc1c(CNc2ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc2)ccc2[nH+]c(N)nc(N)c12	ZINC000001712177	562924490	/nfs/dbraw/zinc/92/44/90/562924490.db2.gz	NTKNUVXCGJPJQP-HNNXBMFYSA-N	-1	0	438.444	1.372	1	0		IDAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](/C=C/c4cc(C(=O)[O-])no4)C3)[C@H](C)[C@H]12	ZINC000003986744	562940374	/nfs/dbraw/zinc/94/03/74/562940374.db2.gz	JKADLMZFFJOROD-XOQNCPPQSA-N	-1	0	449.485	1.003	1	0		IDAFRM
O=C([N-]C[C@H]1CN(c2ccc(N3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(F)(F)F	ZINC000011524751	562978858	/nfs/dbraw/zinc/97/88/58/562978858.db2.gz	QNGRUDLOACFYPF-NSHDSACASA-N	-1	0	439.387	1.064	1	0		IDAFRM
CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2N1)C(=O)N[C@H](CC(F)F)C(=O)C(=O)[O-]	ZINC000013586356	562995257	/nfs/dbraw/zinc/99/52/57/562995257.db2.gz	MIDNGXIGHQSQBS-ILXRZTDVSA-N	-1	0	425.432	1.348	1	0		IDAFRM
COc1ccccc1CN1C(=O)C[C@]2(c3cc(Cl)ccc3N(CC(=O)[O-])C2=O)C1=O	ZINC000014976649	563017002	/nfs/dbraw/zinc/01/70/02/563017002.db2.gz	MGAOEUROKBHMFA-OAQYLSRUSA-N	-1	0	428.828	1.977	1	0		IDAFRM
O=C([O-])C1=C(Sc2cnns2)CS[C@@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N12	ZINC000026579714	563034210	/nfs/dbraw/zinc/03/42/10/563034210.db2.gz	NTADVZJPSGYFHG-XJKSGUPXSA-N	-1	0	434.524	1.569	1	0		IDAFRM
CC(C)C[C@H](NC(=O)C=C([O-])c1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)O[C@H]1O	ZINC000026752319	563036623	/nfs/dbraw/zinc/03/66/23/563036623.db2.gz	YWBHFKDQAJYPNQ-IUKKYPGJSA-N	-1	0	426.469	1.694	1	0		IDAFRM
COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=Nn1c(nnc([O-])c1=O)C2	ZINC000027209203	563040963	/nfs/dbraw/zinc/04/09/63/563040963.db2.gz	NAKIEDSRXIKFHS-UHFFFAOYSA-N	-1	0	443.257	1.916	1	0		IDAFRM
COc1ccc(CCC(=O)c2c(O)cc(O[C@H](C[C@@H](O)CO)C(=O)[O-])cc2O)cc1O	ZINC000027424746	563042114	/nfs/dbraw/zinc/04/21/14/563042114.db2.gz	SMXPGLIJGOFPJB-CWTRNNRKSA-N	-1	0	436.413	1.203	1	0		IDAFRM
CC(C)(C)OC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1	ZINC000027984247	563048745	/nfs/dbraw/zinc/04/87/45/563048745.db2.gz	HMIPDTUGLHDMRW-FCHYFLLMSA-N	-1	0	432.454	1.298	1	0		IDAFRM
CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)[O-]	ZINC000028105033	563050740	/nfs/dbraw/zinc/05/07/40/563050740.db2.gz	HVRSUZUALUYQNL-RBUKOAKNSA-N	-1	0	442.493	1.939	1	0		IDAFRM
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)[O-])NC(=O)c1ccc2ccccc2c1	ZINC000029251365	563077274	/nfs/dbraw/zinc/07/72/74/563077274.db2.gz	DQFDAQRZRGSNBP-PMACEKPBSA-N	-1	0	433.464	1.626	1	0		IDAFRM
COc1ccc2c(c1)scc2[C@@H](N)C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@@H]12	ZINC000029553725	563081997	/nfs/dbraw/zinc/08/19/97/563081997.db2.gz	YORLHZSEDHNXHU-LBTNJELSSA-N	-1	0	433.511	1.668	1	0		IDAFRM
COc1ccc2c(c1)scc2[C@@H](N)C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12	ZINC000040434612	563103686	/nfs/dbraw/zinc/10/36/86/563103686.db2.gz	YORLHZSEDHNXHU-HBUWYVDXSA-N	-1	0	433.511	1.668	1	0		IDAFRM
CC(=O)OCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	ZINC000045285808	563128294	/nfs/dbraw/zinc/12/82/94/563128294.db2.gz	JVQXRBOAKJNJIL-UHFFFAOYSA-N	-1	0	431.420	1.385	1	0		IDAFRM
O=C([O-])Cn1nnc(-c2cc(OCCOCc3cc(F)ccc3Br)no2)n1	ZINC000073199840	563170276	/nfs/dbraw/zinc/17/02/76/563170276.db2.gz	IHSFEAIIZWODTO-UHFFFAOYSA-N	-1	0	442.201	1.910	1	0		IDAFRM
O=C(NC1CCS(=O)(=O)CC1)c1c(=O)[nH]c2cc(Cc3ccc(F)cc3)cnc2c1[O-]	ZINC000095596160	563191463	/nfs/dbraw/zinc/19/14/63/563191463.db2.gz	YZYLVRWBRSZBRJ-UHFFFAOYSA-N	-1	0	445.472	1.666	1	0		IDAFRM
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(NC(=O)OCC(=O)[O-])CCC3CC2)cc1	ZINC000003606329	560189083	/nfs/dbraw/zinc/18/90/83/560189083.db2.gz	WBCOLMYVEBTZOA-ZBDUXNTQSA-N	-1	0	429.429	1.504	1	0	in-vitro	IDAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](/C=C/c4cc(C(=O)[O-])on4)C3)[C@H](C)[C@H]12	ZINC000003986745	562940400	/nfs/dbraw/zinc/94/04/00/562940400.db2.gz	BTFQMAAHVSMHCM-XOQNCPPQSA-N	-1	0	449.485	1.003	1	0		IDAFRM
CCOc1ccc(OCC)c([N-]S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1	ZINC000004001705	562940643	/nfs/dbraw/zinc/94/06/43/562940643.db2.gz	IVYILNCWJZLKLL-UHFFFAOYSA-N	-1	0	433.486	1.835	3	0		IDAFRM
Cc1c(CNc2ccc(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])cc2)ccc2[nH+]c(N)nc(N)c12	ZINC000013513358	562991043	/nfs/dbraw/zinc/99/10/43/562991043.db2.gz	NTKNUVXCGJPJQP-OAHLLOKOSA-N	-1	0	438.444	1.372	1	0		IDAFRM
CC[C@H]([NH2+][C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)P(=O)([O-])[O-]	ZINC000013733502	563002014	/nfs/dbraw/zinc/00/20/14/563002014.db2.gz	WKAFHMQHWQPVLN-FGTMMUONSA-N	-1	0	443.481	1.387	1	0		IDAFRM
NS(=O)(=O)c1ccc([N-]S(=O)(=O)C(F)(F)F)c(I)c1	ZINC000013835282	563012156	/nfs/dbraw/zinc/01/21/56/563012156.db2.gz	HVFQYCXXQQLNJO-UHFFFAOYSA-N	-1	0	430.167	1.200	1	0		IDAFRM
COc1cccc(CN2C(=O)C[C@@]3(c4cc(Cl)ccc4N(CC(=O)[O-])C3=O)C2=O)c1	ZINC000014976652	563017006	/nfs/dbraw/zinc/01/70/06/563017006.db2.gz	IJRKCYVJCJRDTH-NRFANRHFSA-N	-1	0	428.828	1.977	1	0		IDAFRM
CN([C@@H]1CCCCn2c(=O)c([O-])c(C(=O)NCc3ccc(F)cc3)nc21)S(C)(=O)=O	ZINC000014979540	563017274	/nfs/dbraw/zinc/01/72/74/563017274.db2.gz	OAWPADRFPQLCMW-CQSZACIVSA-N	-1	0	438.481	1.134	1	0		IDAFRM
COC(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)COC(=O)c1c(Cl)cccc1Cl	ZINC000026945277	563038060	/nfs/dbraw/zinc/03/80/60/563038060.db2.gz	DEKOWPVTPVKWEC-JTQLQIEISA-N	-1	0	435.216	1.035	1	0		IDAFRM
NS(=O)(=O)c1ccc(C(=O)c2cccc(C(=O)[O-])n2)c(I)c1	ZINC000027518999	563042599	/nfs/dbraw/zinc/04/25/99/563042599.db2.gz	DAEUDQAXYDKIQS-UHFFFAOYSA-N	-1	0	432.195	1.263	1	0		IDAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3Cc4c(ccc5ccccc45)S3(=O)=O)[C@H](C)[C@H]12	ZINC000027734088	563046334	/nfs/dbraw/zinc/04/63/34/563046334.db2.gz	HERFUCFIDOVLCR-PLTQMLKJSA-N	-1	0	442.493	1.540	1	0		IDAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN(c3ccc4ccccc4c3)S(C)(=O)=O)[C@H](C)[C@H]12	ZINC000027736997	563046437	/nfs/dbraw/zinc/04/64/37/563046437.db2.gz	MMCLNERNNHGPEU-AUECHSEWSA-N	-1	0	444.509	1.802	1	0		IDAFRM
O=C([O-])C1=C(CSC2N=NN=N2)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12	ZINC000029402825	563079313	/nfs/dbraw/zinc/07/93/13/563079313.db2.gz	JHYVYITWIXKCEL-IUODEOHRSA-N	-1	0	432.487	1.818	1	0		IDAFRM
COc1ccc2cc([C@@H](N)C(=O)N[C@@H]3C(=O)N4C(C(=O)[O-])=C(C)CS[C@@H]34)ccc2c1	ZINC000029554766	563082126	/nfs/dbraw/zinc/08/21/26/563082126.db2.gz	YRGZQHXUINGJFN-QINHECLXSA-N	-1	0	427.482	1.607	1	0		IDAFRM
COC(=O)C(COCc1ccccc1)(Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)OC	ZINC000036179204	563091655	/nfs/dbraw/zinc/09/16/55/563091655.db2.gz	AVHMPHZXDFAHEK-UHFFFAOYSA-N	-1	0	437.470	1.993	1	0		IDAFRM
O=C([O-])Cn1nc2n(Cc3ccc(Br)cc3)c3ccccc3n2c(=O)c1=O	ZINC000049070687	563137724	/nfs/dbraw/zinc/13/77/24/563137724.db2.gz	GKXKWBCARCSQKS-UHFFFAOYSA-N	-1	0	429.230	1.706	1	0		IDAFRM
O=C([O-])Cn1nnc(-c2cc(N3C[C@H]4CN(c5cc(F)ccc5Cl)C[C@H]4C3)no2)n1	ZINC000073222679	563170776	/nfs/dbraw/zinc/17/07/76/563170776.db2.gz	ZMSGLYQOQFYEBI-PHIMTYICSA-N	-1	0	433.831	1.778	1	0		IDAFRM
Nc1ncc(C(=O)NC[C@@H]2CN(c3ccc(N4CCC(C(=O)[O-])CC4)cc3)C(=O)O2)s1	ZINC000096271575	563196723	/nfs/dbraw/zinc/19/67/23/563196723.db2.gz	MTLMGWNHSBTKCW-OAHLLOKOSA-N	-1	0	445.501	1.782	1	0		IDAFRM
C[C@]12CC[C@@H]3c4ccc(O[C@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O	ZINC000012496781	571695434	/nfs/dbraw/zinc/69/54/34/571695434.db2.gz	MUOHJTRCBBDUOW-DNMLJSFZSA-N	-1	0	448.512	1.175	1	0	endogenous,world	IDAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(C(=O)c5cccnc5)c4s3)[C@H](C)[C@H]12	ZINC000003943588	562939675	/nfs/dbraw/zinc/93/96/75/562939675.db2.gz	MGACFCAUAVTRNC-KBNRHUEMSA-N	-1	0	438.465	1.675	1	0		IDAFRM
Cn1c(/C=C/c2cccc(NC(=O)CCCCC(=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000012405698	562981938	/nfs/dbraw/zinc/98/19/38/562981938.db2.gz	WXWZEQBQYRYTDC-VAWYXSNFSA-N	-1	0	439.472	1.725	1	0		IDAFRM
[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)C(=O)[O-]	ZINC000013599996	562996751	/nfs/dbraw/zinc/99/67/51/562996751.db2.gz	CRXVFHGVQJYDBU-OYSTVDSJSA-N	-1	0	445.516	1.150	1	0		IDAFRM
CC(C)(C)c1nc(CN2C(=O)C[C@@]3(c4cc(Cl)ccc4N(CC(=O)[O-])C3=O)C2=O)no1	ZINC000014976749	563017117	/nfs/dbraw/zinc/01/71/17/563017117.db2.gz	SYZBWTOXLKZZNP-FQEVSTJZSA-N	-1	0	446.847	1.649	1	0		IDAFRM
CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)Nc1ccc(C[P@@](=O)([O-])O)cc1	ZINC000026575718	563033627	/nfs/dbraw/zinc/03/36/27/563033627.db2.gz	VXIFQFGUILACLB-GJZGRUSLSA-N	-1	0	429.410	1.026	1	0		IDAFRM
CC(C)C[C@H](NC(=O)C=C([O-])c1cccc2ccccc21)C(=O)N[C@H]1CC(=O)O[C@H]1O	ZINC000026752716	563036630	/nfs/dbraw/zinc/03/66/30/563036630.db2.gz	KGHGMUBHFANXGE-IUKKYPGJSA-N	-1	0	426.469	1.694	1	0		IDAFRM
COc1ccc(CCC(=O)c2c(O)cc(O[C@H](C[C@H](O)CO)C(=O)[O-])cc2O)cc1O	ZINC000027424755	563042215	/nfs/dbraw/zinc/04/22/15/563042215.db2.gz	SMXPGLIJGOFPJB-HXPMCKFVSA-N	-1	0	436.413	1.203	1	0		IDAFRM
O=C([O-])C[C@H](NC(=O)CN1CCc2ccc(N3CCOCC3)cc2C1=O)c1cccnc1	ZINC000027522899	563042802	/nfs/dbraw/zinc/04/28/02/563042802.db2.gz	PSVAQBVQQVBYPQ-FQEVSTJZSA-N	-1	0	438.484	1.249	1	0		IDAFRM
COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2cccnc2Cl)C(=O)[O-])cc1	ZINC000029127976	563075019	/nfs/dbraw/zinc/07/50/19/563075019.db2.gz	PWLBENPPAZYTLF-HNNXBMFYSA-N	-1	0	442.859	1.930	1	0		IDAFRM
COc1cc(CNC(=O)c2cc3c(cn2)ncn(Cc2ccc(C(=O)[O-])cc2)c3=O)ccn1	ZINC000029132922	563075844	/nfs/dbraw/zinc/07/58/44/563075844.db2.gz	BKBGPDRYXCHWSD-UHFFFAOYSA-N	-1	0	445.435	1.872	1	0		IDAFRM
CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(N4C[C@H]4c4ccccn4)c3c2F)CC1	ZINC000029253328	563077406	/nfs/dbraw/zinc/07/74/06/563077406.db2.gz	IYWKETRMPNHRCE-FQSKIORSSA-N	-1	0	441.438	1.818	1	0		IDAFRM
CC(C)C[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)[O-]	ZINC000033857479	563084877	/nfs/dbraw/zinc/08/48/77/563084877.db2.gz	CMNDVEHSLPVMOY-HNNXBMFYSA-N	-1	0	438.492	1.450	1	0		IDAFRM
CCCCc1c([O-])n(Cc2ccc(Cl)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O	ZINC000034090832	563085567	/nfs/dbraw/zinc/08/55/67/563085567.db2.gz	KTBNOBIWGBBIRZ-UHFFFAOYSA-N	-1	0	443.891	1.797	1	0		IDAFRM
CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2CCN1Cc1nnco1	ZINC000035017638	563088902	/nfs/dbraw/zinc/08/89/02/563088902.db2.gz	PIBUTAZRMNUMRK-UHFFFAOYSA-N	-1	0	428.424	1.152	1	0		IDAFRM
CS(=O)(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)[N-]S2(=O)=O)cc1)c1nc2ccccc2[nH]1	ZINC000036088854	563090846	/nfs/dbraw/zinc/09/08/46/563090846.db2.gz	VFMJPRHKXMBENT-IRXDYDNUSA-N	-1	0	448.526	1.287	1	0		IDAFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CN4C(=O)CCC4=O)CC3)cc21	ZINC000040424574	563102961	/nfs/dbraw/zinc/10/29/61/563102961.db2.gz	PGMSSRMRNMXRQC-UHFFFAOYSA-N	-1	0	430.436	1.087	1	0		IDAFRM
CCC(=O)N1CCN(c2nc(NC(=O)NCCC(=O)[O-])nc3sc(CC)cc32)CC1	ZINC000045257082	563127403	/nfs/dbraw/zinc/12/74/03/563127403.db2.gz	DEHSHCYDLUOWSD-UHFFFAOYSA-N	-1	0	434.522	1.909	1	0		IDAFRM
O=C([O-])CCCCCCN1C(=O)CS(=O)(=O)[C@H]1CC[C@@H](O)COc1ccc(F)cc1	ZINC000059866774	563146811	/nfs/dbraw/zinc/14/68/11/563146811.db2.gz	MNKLINPOPGSEDM-APWZRJJASA-N	-1	0	445.509	1.964	1	0		IDAFRM
CCOC(=O)[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)CCN1	ZINC000095590605	563190101	/nfs/dbraw/zinc/19/01/01/563190101.db2.gz	WNYDEDYUJPUQCP-HNNXBMFYSA-N	-1	0	433.436	1.524	1	0		IDAFRM
COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](CO)[C@@H]2COS(=O)(=O)[O-])ccc1O	ZINC000014435210	291324098	/nfs/dbraw/zinc/32/40/98/291324098.db2.gz	IHFCQBGVSIXPDS-KPHUOKFYSA-N	-1	0	440.470	1.847	1	0	biogenic,in-vitro	IDAFRM
O=C([O-])CCCCCCC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000095486237	291327901	/nfs/dbraw/zinc/32/79/01/291327901.db2.gz	FRYDKAQIHUYGDP-MBMVPVEPSA-N	-1	0	448.553	1.528	1	0	biogenic,in-vitro	IDAFRM
C[C@]12CC[C@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@@H]3[C@@H]1CC[C@H]2O	ZINC000004096376	560194067	/nfs/dbraw/zinc/19/40/67/560194067.db2.gz	MUOHJTRCBBDUOW-WASSKNSKSA-N	-1	0	448.512	1.175	1	0	in-vitro	IDAFRM
COc1ccc(C(=O)Cn2c3nc4ccccc4n3nc(CCC(=O)[O-])c2=O)cc1OC	ZINC000003642680	562937259	/nfs/dbraw/zinc/93/72/59/562937259.db2.gz	AEWZLQMPHQVZPN-UHFFFAOYSA-N	-1	0	436.424	1.962	3	0		IDAFRM
Cn1c(/C=C/c2cccc(NC(=O)CCCC(=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000012405697	562981951	/nfs/dbraw/zinc/98/19/51/562981951.db2.gz	RGOZJJQMKJGPEV-ZHACJKMWSA-N	-1	0	425.445	1.335	1	0		IDAFRM
C[C@H]([NH2+][C@@H](CCCNC(=O)OCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000013590056	562996557	/nfs/dbraw/zinc/99/65/57/562996557.db2.gz	YSXIHAWDZYYCHW-XIRDDKMYSA-N	-1	0	435.477	1.200	1	0		IDAFRM
CCO[N-]C(=O)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O	ZINC000013676889	563000539	/nfs/dbraw/zinc/00/05/39/563000539.db2.gz	CNSZOBVTUKMYDU-CNZTYRRKSA-N	-1	0	427.461	1.217	1	0		IDAFRM
CC[C@@H]([NH2+][C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)P(=O)([O-])[O-]	ZINC000013733504	563002028	/nfs/dbraw/zinc/00/20/28/563002028.db2.gz	WKAFHMQHWQPVLN-SQNIBIBYSA-N	-1	0	443.481	1.387	1	0		IDAFRM
O=C([O-])[C@]1(OCc2cccs2)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)C1	ZINC000013760875	563004992	/nfs/dbraw/zinc/00/49/92/563004992.db2.gz	LDBBJCJWSXCQHE-VUCUQBFBSA-N	-1	0	434.466	1.935	1	0		IDAFRM
O=C([O-])CC(=O)OCN1C(=O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)S1(=O)=O	ZINC000026290898	563030913	/nfs/dbraw/zinc/03/09/13/563030913.db2.gz	HRRCZXVTFFRKMJ-QGZVFWFLSA-N	-1	0	432.454	1.162	1	0		IDAFRM
CC(=O)NCCCC[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccccc1	ZINC000026380375	563031360	/nfs/dbraw/zinc/03/13/60/563031360.db2.gz	JAVDSJXLDPAJCP-PDOICOKGSA-N	-1	0	447.557	1.708	1	0		IDAFRM
O=C([O-])[C@@H]1CCCN1C(=O)[C@H](O)CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000026673177	563035362	/nfs/dbraw/zinc/03/53/62/563035362.db2.gz	VAVYJSRDDSMKKO-IRFCIJBXSA-N	-1	0	438.480	1.423	1	0		IDAFRM
O=C([O-])[C@@H]1CCCN1C(=O)CNCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000026722671	563035782	/nfs/dbraw/zinc/03/57/82/563035782.db2.gz	WPGNBXOKKGNCRD-PMACEKPBSA-N	-1	0	437.496	1.262	1	0		IDAFRM
COc1ccc(CCC(=O)c2c(O)cc(O[C@@H](C[C@@H](O)CO)C(=O)[O-])cc2O)cc1O	ZINC000027424741	563042129	/nfs/dbraw/zinc/04/21/29/563042129.db2.gz	SMXPGLIJGOFPJB-BLVKFPJESA-N	-1	0	436.413	1.203	1	0		IDAFRM
CC(C)C[C@H](N[P@](=O)([O-])CNC(=O)OCc1ccccc1)[C@@H](O)[NH2+][C@@H](C)C(=O)[O-]	ZINC000027874546	563047749	/nfs/dbraw/zinc/04/77/49/563047749.db2.gz	XTBIUZOMGBQNBK-CWRNSKLLSA-N	-1	0	431.426	1.441	1	0		IDAFRM
O=C([O-])[C@H]1CCCN1C(=O)COCC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000028095376	563050493	/nfs/dbraw/zinc/05/04/93/563050493.db2.gz	JEXNTKVTKDPTMQ-WOJBJXKFSA-N	-1	0	438.480	1.689	1	0		IDAFRM
NC(=O)c1cn(CC(=O)[O-])c(=O)cc1Nc1ccc(I)cc1F	ZINC000028821866	563065459	/nfs/dbraw/zinc/06/54/59/563065459.db2.gz	SMPINDPFAFTWIV-UHFFFAOYSA-N	-1	0	431.161	1.519	1	0		IDAFRM
COc1ccc(/C=c2/[nH]c(=O)/c(=C\c3ccc(OCc4ccccc4)cn3)[n-]c2=O)cc1	ZINC000031905837	563083864	/nfs/dbraw/zinc/08/38/64/563083864.db2.gz	ZYBROJMDRVVDRZ-MSKUYSOUSA-N	-1	0	427.460	1.703	1	0		IDAFRM
CC(C)C[C@H](O[P@](=O)([O-])CNC(=O)OCc1ccccc1)[C@H](O)[NH2+][C@@H](C)C(=O)[O-]	ZINC000040519944	563104407	/nfs/dbraw/zinc/10/44/07/563104407.db2.gz	DRXAGSJUEHKPAC-BPUTZDHNSA-N	-1	0	432.410	1.868	1	0		IDAFRM
CC(C)C[C@H](N[P@](=O)([O-])CNC(=O)OCc1ccccc1)[C@H](O)[NH2+][C@@H](C)C(=O)[O-]	ZINC000040514718	563104411	/nfs/dbraw/zinc/10/44/11/563104411.db2.gz	XTBIUZOMGBQNBK-BPUTZDHNSA-N	-1	0	431.426	1.441	1	0		IDAFRM
O=C(c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c([O-])c2ncccc12)N1CCNC(=O)C1	ZINC000040846147	563107440	/nfs/dbraw/zinc/10/74/40/563107440.db2.gz	HFRKFXOCBIXGHM-UHFFFAOYSA-N	-1	0	448.414	1.687	1	0		IDAFRM
CCCS(=O)(=O)[N-]C(=O)[C@]1(C)CCCN(C(=O)c2cncc(Br)c2)C1	ZINC000061905868	563148487	/nfs/dbraw/zinc/14/84/87/563148487.db2.gz	LNTMMFXNOAPSJE-MRXNPFEDSA-N	-1	0	432.340	1.942	3	0		IDAFRM
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)[O-]	ZINC000064532253	563154976	/nfs/dbraw/zinc/15/49/76/563154976.db2.gz	CCVBKVXTZSDRHL-AMMZPXFLSA-N	-1	0	426.491	1.455	1	0		IDAFRM
COc1ccc(-c2oc3cc([O-])cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000066259842	563160702	/nfs/dbraw/zinc/16/07/02/563160702.db2.gz	NUFNGCDVYZKSKE-HOHGHBTGSA-N	-1	0	446.408	1.086	1	0		IDAFRM
O=C1O/C(=C\Cn2c(=O)[n-]c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1	ZINC000072173438	563165211	/nfs/dbraw/zinc/16/52/11/563165211.db2.gz	ITGJVFFZQYXZFE-BOPFTXTBSA-N	-1	0	449.419	1.311	1	0		IDAFRM
O=C([O-])Cn1nnc(-c2cc(N3C[C@H]4CN(c5cc(F)ccc5Cl)C[C@@H]4C3)no2)n1	ZINC000073222685	563170753	/nfs/dbraw/zinc/17/07/53/563170753.db2.gz	ZMSGLYQOQFYEBI-GHMZBOCLSA-N	-1	0	433.831	1.778	1	0		IDAFRM
COc1ccccc1CNc1ncc(C(=O)NCCc2nnn[n-]2)c(NC2CCCC2)n1	ZINC000095597325	563191875	/nfs/dbraw/zinc/19/18/75/563191875.db2.gz	PRVYCULSPLQIDK-UHFFFAOYSA-N	-1	0	437.508	1.937	1	0		IDAFRM