smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C[C@H](C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	ZINC000013583074	562976029	/nfs/dbraw/zinc/97/60/29/562976029.db2.gz	YNJHSSRWLNKKML-BDKRGJGYSA-N	-1	3	475.674	3.677	1	0		JHAFHM
CCCC[C@]1(CC)CS(=O)(=O)c2ccc([N-]S(C)(=O)=O)cc2[C@@H](c2ccccc2)[C@H]1O	ZINC000013672964	562982763	/nfs/dbraw/zinc/98/27/63/562982763.db2.gz	GPOORQNDBRXXEY-DNVJHFABSA-N	-1	3	465.637	3.925	1	0		JHAFHM
CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncccc1NC(=O)C(=O)OCC	ZINC000013832866	563000096	/nfs/dbraw/zinc/00/00/96/563000096.db2.gz	QPHYGDYURDPRJM-UHFFFAOYSA-N	-1	3	485.548	3.847	1	0		JHAFHM
CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncccc1NC(=O)C(=O)OCC	ZINC000013832866	563000098	/nfs/dbraw/zinc/00/00/98/563000098.db2.gz	QPHYGDYURDPRJM-UHFFFAOYSA-N	-1	3	485.548	3.847	1	0		JHAFHM
CCNC(=O)c1noc(-c2cc(CC)c(OC)cc2[O-])c1-c1ccc(CN2CCOCC2)cc1	ZINC000014974943	563010278	/nfs/dbraw/zinc/01/02/78/563010278.db2.gz	PWYURLHJDYKRHM-UHFFFAOYSA-N	-1	3	465.550	3.867	1	0		JHAFHM
CC(=O)Oc1cc2c(cc1C)O[C@@](C)(COc1ccc(Cc3sc(N)nc3[O-])cc1)CC2	ZINC000027427662	563044007	/nfs/dbraw/zinc/04/40/07/563044007.db2.gz	KSJXUAQYPZFHNB-ZJSXRUAMSA-N	-1	3	454.548	3.582	1	0		JHAFHM
Cc1cccc([O-])c1NC(=O)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1	ZINC000040505634	563144907	/nfs/dbraw/zinc/14/49/07/563144907.db2.gz	WCQSXPDFHGSVIX-UHFFFAOYSA-N	-1	3	459.955	3.608	1	0		JHAFHM
C[C@@H](C(=O)NCc1ncc(C(F)(F)F)cc1N1CCCC1)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000060326411	563209450	/nfs/dbraw/zinc/20/94/50/563209450.db2.gz	MGNALFRXTVPCFU-CYBMUJFWSA-N	-1	3	488.507	3.631	1	0		JHAFHM
CCCc1nc(C)n2nc(COC)nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013737997	562986387	/nfs/dbraw/zinc/98/63/87/562986387.db2.gz	ZOVKMWMKOPWGFN-UHFFFAOYSA-N	-1	3	454.538	3.970	1	0		JHAFHM
CCCc1nc(C)n2nc(COC)nc2c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013737997	562986389	/nfs/dbraw/zinc/98/63/89/562986389.db2.gz	ZOVKMWMKOPWGFN-UHFFFAOYSA-N	-1	3	454.538	3.970	1	0		JHAFHM
CCCc1nc(COC)n2nc(C)nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013737992	562986464	/nfs/dbraw/zinc/98/64/64/562986464.db2.gz	OWDFGHGUFMRKTF-UHFFFAOYSA-N	-1	3	454.538	3.970	1	0		JHAFHM
CCCc1nc(COC)n2nc(C)nc2c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013737992	562986465	/nfs/dbraw/zinc/98/64/65/562986465.db2.gz	OWDFGHGUFMRKTF-UHFFFAOYSA-N	-1	3	454.538	3.970	1	0		JHAFHM
CCCCCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1	ZINC000013746920	562988269	/nfs/dbraw/zinc/98/82/69/562988269.db2.gz	FPISJZHXLWMBIL-OUIFVKKZSA-N	-1	3	482.577	3.914	1	0		JHAFHM
CC(=O)Oc1cc2c(cc1C)O[C@](C)(COc1ccc(Cc3sc(N)nc3[O-])cc1)CC2	ZINC000027427647	563044043	/nfs/dbraw/zinc/04/40/43/563044043.db2.gz	KSJXUAQYPZFHNB-URXFXBBRSA-N	-1	3	454.548	3.582	1	0		JHAFHM
CC(C)(C)NC(=O)CN(CCNc1ccnc2cc(Cl)ccc21)C(=O)c1cc(O)ccc1[O-]	ZINC000028351997	563061142	/nfs/dbraw/zinc/06/11/42/563061142.db2.gz	KIKPDMAMSIHMAQ-UHFFFAOYSA-N	-1	3	470.957	3.768	1	0		JHAFHM
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccsc1	ZINC000028384828	563063191	/nfs/dbraw/zinc/06/31/91/563063191.db2.gz	WILBCRIREFXTMB-PGVDXHSTSA-N	-1	3	479.687	3.659	1	0		JHAFHM
Cc1cc(C(=O)N(C)C)cc2[n-]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc21	ZINC000028703679	563075074	/nfs/dbraw/zinc/07/50/74/563075074.db2.gz	AENCTNCRKXVXOM-LJQANCHMSA-N	-1	3	465.941	3.727	1	0		JHAFHM
Cc1cc(C(=O)N(C)C)cc2nc(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[n-]c21	ZINC000028703679	563075075	/nfs/dbraw/zinc/07/50/75/563075075.db2.gz	AENCTNCRKXVXOM-LJQANCHMSA-N	-1	3	465.941	3.727	1	0		JHAFHM
CCCCc1ccc(-c2ccc(OC[C@@H](CN3C(=O)NC(C)(C)C3=O)N([O-])C=O)cc2)cc1	ZINC000029339853	563101010	/nfs/dbraw/zinc/10/10/10/563101010.db2.gz	BBUKTIVKWOIGTI-OAQYLSRUSA-N	-1	3	453.539	3.622	1	0		JHAFHM
CCOC(=O)/C=C1\[C@@H]2CC=CC[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000040487308	563144478	/nfs/dbraw/zinc/14/44/78/563144478.db2.gz	KAPPETJSQKFLTM-CCAIARAVSA-N	-1	3	455.518	3.905	1	0		JHAFHM
CCOC(=O)/C=C1\[C@@H]2CC=CC[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000040487308	563144479	/nfs/dbraw/zinc/14/44/79/563144479.db2.gz	KAPPETJSQKFLTM-CCAIARAVSA-N	-1	3	455.518	3.905	1	0		JHAFHM
CCOc1cc(NC(C)=O)ccc1C(=O)[N-]N1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1ccccc1	ZINC000001660582	562922973	/nfs/dbraw/zinc/92/29/73/562922973.db2.gz	FKCLBTSAUSGPMX-RPWUZVMVSA-N	-1	3	459.502	3.720	1	0		JHAFHM
COc1cc(Br)c([O-])c(C(=O)NC[C@H]2CCCN2Cc2ccc(F)cc2)c1OC	ZINC000013820617	562997499	/nfs/dbraw/zinc/99/74/99/562997499.db2.gz	JPFKUHKRYXOWGK-OAHLLOKOSA-N	-1	3	467.335	3.705	1	0		JHAFHM
CCOC(=O)/C=C1\[C@@H]2CC=CC[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000027201061	563041350	/nfs/dbraw/zinc/04/13/50/563041350.db2.gz	KAPPETJSQKFLTM-WZVFGVIXSA-N	-1	3	455.518	3.905	1	0		JHAFHM
CCOC(=O)/C=C1\[C@@H]2CC=CC[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000027201061	563041352	/nfs/dbraw/zinc/04/13/52/563041352.db2.gz	KAPPETJSQKFLTM-WZVFGVIXSA-N	-1	3	455.518	3.905	1	0		JHAFHM
CCCCc1ccc(CNC(=O)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000027742758	563051092	/nfs/dbraw/zinc/05/10/92/563051092.db2.gz	OAYNHJSSNMIWAP-UHFFFAOYSA-N	-1	3	485.592	3.858	1	0		JHAFHM
CCCCc1ccc(CNC(=O)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000027742758	563051093	/nfs/dbraw/zinc/05/10/93/563051093.db2.gz	OAYNHJSSNMIWAP-UHFFFAOYSA-N	-1	3	485.592	3.858	1	0		JHAFHM
CCCCc1nc2ccc([C@H](O)CO)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000040466248	563144297	/nfs/dbraw/zinc/14/42/97/563144297.db2.gz	SEJMGRVHQSOQHZ-RUZDIDTESA-N	-1	3	496.571	3.660	1	0		JHAFHM
CCCCc1nc2ccc([C@H](O)CO)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000040466248	563144299	/nfs/dbraw/zinc/14/42/99/563144299.db2.gz	SEJMGRVHQSOQHZ-RUZDIDTESA-N	-1	3	496.571	3.660	1	0		JHAFHM
Cc1nc2c(c(C(F)(F)F)n1)CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[n-]2)nc1	ZINC000003781108	562927819	/nfs/dbraw/zinc/92/78/19/562927819.db2.gz	PZOLYHWTYZJVKL-UHFFFAOYSA-N	-1	3	466.427	3.525	1	0		JHAFHM
Cc1nc2c(c(C(F)(F)F)n1)CCC(=O)N2Cc1ccc(-c2ccccc2-c2nn[n-]n2)nc1	ZINC000003781108	562927820	/nfs/dbraw/zinc/92/78/20/562927820.db2.gz	PZOLYHWTYZJVKL-UHFFFAOYSA-N	-1	3	466.427	3.525	1	0		JHAFHM
CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc2ncc(C(=O)NCCC(C)C)c([O-])c2c1	ZINC000006181352	562936931	/nfs/dbraw/zinc/93/69/31/562936931.db2.gz	YMPKWLRDUMUQES-UHFFFAOYSA-N	-1	3	459.543	3.658	1	0		JHAFHM
COc1cc([O-])c2c(c1C)C(=O)OCCCCC(=S)N[C@H](c1nc(C)no1)CSC2	ZINC000013559813	562975124	/nfs/dbraw/zinc/97/51/24/562975124.db2.gz	FZRVVULTPRHJFV-AWEZNQCLSA-N	-1	3	451.570	3.633	1	0		JHAFHM
CCCCc1nc2ccn(CC(=O)OC)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013736756	562985942	/nfs/dbraw/zinc/98/59/42/562985942.db2.gz	UHYDTDXHNHZWIN-UHFFFAOYSA-N	-1	3	497.559	3.609	1	0		JHAFHM
CCCCc1nc2ccn(CC(=O)OC)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013736756	562985944	/nfs/dbraw/zinc/98/59/44/562985944.db2.gz	UHYDTDXHNHZWIN-UHFFFAOYSA-N	-1	3	497.559	3.609	1	0		JHAFHM
CCCCc1nn(-c2ccccn2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013832663	562999838	/nfs/dbraw/zinc/99/98/38/562999838.db2.gz	ANFUBGXTPBQOPP-UHFFFAOYSA-N	-1	3	452.522	3.667	1	0		JHAFHM
CCCCc1nn(-c2ccccn2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013832663	562999839	/nfs/dbraw/zinc/99/98/39/562999839.db2.gz	ANFUBGXTPBQOPP-UHFFFAOYSA-N	-1	3	452.522	3.667	1	0		JHAFHM
CCCCNC(=O)Nc1ccccc1-c1nnc(=O)n2c(Br)c(Br)[n-]c12	ZINC000028006594	563054577	/nfs/dbraw/zinc/05/45/77/563054577.db2.gz	PXDGBIWTCFNDNR-UHFFFAOYSA-N	-1	3	484.152	3.944	1	0		JHAFHM
CCCCCOc1ccc(-c2ccc(OC[C@@H](CN3C(=O)NC(C)(C)C3=O)N([O-])C=O)cc2)cc1	ZINC000029330379	563100594	/nfs/dbraw/zinc/10/05/94/563100594.db2.gz	FQCGONNCIXUVIT-OAQYLSRUSA-N	-1	3	483.565	3.848	1	0		JHAFHM
COc1cc2c(cc1-c1ccc(F)cc1)C[C@@H](C(=O)[O-])N(C(=O)[C@H](N)Cc1c(C)cc(O)cc1C)C2	ZINC000029410833	563103219	/nfs/dbraw/zinc/10/32/19/563103219.db2.gz	ORDGQWQMSKILHR-RPBOFIJWSA-N	-1	3	492.547	3.732	1	0		JHAFHM
COc1cc2c(cc1-c1ccc(F)cc1)C[C@@H](C(=O)[O-])N(C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C2	ZINC000029410831	563103222	/nfs/dbraw/zinc/10/32/22/563103222.db2.gz	ORDGQWQMSKILHR-DQEYMECFSA-N	-1	3	492.547	3.732	1	0		JHAFHM
CCCCCCOC(=O)C[C@H](NC(=O)c1nccc(OC)c1[O-])C(=O)OCCCCCC	ZINC000040763411	563148051	/nfs/dbraw/zinc/14/80/51/563148051.db2.gz	JDHNFNKSWMIDCZ-KRWDZBQOSA-N	-1	3	452.548	3.531	1	0		JHAFHM
O=C(CCCc1[nH]c2ccccc2c1C1=C(Br)C(=O)[N-]C1=O)Nc1ccccc1	ZINC000040918045	563156096	/nfs/dbraw/zinc/15/60/96/563156096.db2.gz	DMAPKEHWTBACAW-UHFFFAOYSA-N	-1	3	452.308	3.892	1	0		JHAFHM
O=C1[N-]C(=O)/C(=C\NCc2ccc(-c3ccoc3)c(O)c2)c2cc(I)ccc21	ZINC000040981103	563162501	/nfs/dbraw/zinc/16/25/01/563162501.db2.gz	CUISPPCDYZFGCY-ZDLGFXPLSA-N	-1	3	486.265	3.658	1	0		JHAFHM
C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1OC1CCC1)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000060327139	563209503	/nfs/dbraw/zinc/20/95/03/563209503.db2.gz	ORDRPLSZMMSMSF-LBPRGKRZSA-N	-1	3	489.491	3.962	1	0		JHAFHM
Cc1ccc(CNC(=O)[C@H](C)c2ccc([N-]S(C)(=O)=O)c(F)c2)c(N2CCC(C)CC2)n1	ZINC000060328843	563209531	/nfs/dbraw/zinc/20/95/31/563209531.db2.gz	HKTGAGXOSDTCRV-QGZVFWFLSA-N	-1	3	462.591	3.557	1	0		JHAFHM
COC(=O)c1cnc([N-]c2nc([C@@H](N)Cc3ccc(OC)cc3)cs2)nc1C(F)(F)F	ZINC000061903441	563210067	/nfs/dbraw/zinc/21/00/67/563210067.db2.gz	WOEZQVIXGMABRL-ZDUSSCGKSA-N	-1	3	453.446	3.733	3	0		JHAFHM
Cc1ccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)cc1[N-]c1nn[nH]n1	ZINC000000833885	562919125	/nfs/dbraw/zinc/91/91/25/562919125.db2.gz	OOGNGOKKKSYZQA-QFIPXVFZSA-N	-1	3	487.568	3.745	1	0		JHAFHM
CCCCc1nn(CCCCC(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000003805169	562928460	/nfs/dbraw/zinc/92/84/60/562928460.db2.gz	BQUFIDVGYDHRKS-UHFFFAOYSA-N	-1	3	489.580	3.626	1	0		JHAFHM
CCCCc1nn(CCCCC(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000003805169	562928462	/nfs/dbraw/zinc/92/84/62/562928462.db2.gz	BQUFIDVGYDHRKS-UHFFFAOYSA-N	-1	3	489.580	3.626	1	0		JHAFHM
CCOc1cc(CNC(=O)[C@@H]([N-]S(=O)(=O)c2cccs2)C(C)C)cc(OCC)c1OCC	ZINC000008609121	562947222	/nfs/dbraw/zinc/94/72/22/562947222.db2.gz	ZSXUPFXGKIZKJG-FQEVSTJZSA-N	-1	3	484.640	3.564	1	0		JHAFHM
CCc1ccc(Cn2nnc3c2nc([C@@H]2CCCN(C(=O)c4cccc(Cl)c4)C2)[n-]c3=O)cc1	ZINC000008611560	562947760	/nfs/dbraw/zinc/94/77/60/562947760.db2.gz	UHLFEXFUKWHTQQ-LJQANCHMSA-N	-1	3	476.968	3.799	1	0		JHAFHM
O=C(OCc1nc2ccsc2c(=O)[n-]1)c1cc(Br)c(Br)s1	ZINC000009766766	562956871	/nfs/dbraw/zinc/95/68/71/562956871.db2.gz	DQZAOMFCOUXZDQ-UHFFFAOYSA-N	-1	3	450.133	3.928	3	0		JHAFHM
Cn1cc2c(n1)nc([N-]C(=O)Nc1ccc(Br)cc1)n1nc(-c3ccco3)nc21	ZINC000013472326	562965838	/nfs/dbraw/zinc/96/58/38/562965838.db2.gz	ICVHZJCIDVQQJU-UHFFFAOYSA-N	-1	3	453.260	3.678	1	0		JHAFHM
NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CC(c3c([O-])ccc4ccccc43)=NO2)cc1	ZINC000013489880	562968896	/nfs/dbraw/zinc/96/88/96/562968896.db2.gz	IPWQJBCDVFRYKT-QHCPKHFHSA-N	-1	3	487.537	3.992	1	0		JHAFHM
COc1ccc(NC(=O)c2ccc([N-]S(C)(=O)=O)cc2NC(=O)c2ccc(N(C)C)cc2)cc1	ZINC000013557989	562974150	/nfs/dbraw/zinc/97/41/50/562974150.db2.gz	PMHJUEPPPZGLCZ-UHFFFAOYSA-N	-1	3	482.562	3.637	1	0		JHAFHM
COC(=O)[C@@H]1CSCc2c([O-])cc(OC)c(C)c2C(=O)OCCCCCCC(=S)N1	ZINC000013559807	562975107	/nfs/dbraw/zinc/97/51/07/562975107.db2.gz	ZUYPRTQSVKLTFL-HNNXBMFYSA-N	-1	3	455.598	3.933	1	0		JHAFHM
CCCn1c2cc(-c3ccc(OCC(=O)Nc4ccccc4[O-])cc3)[nH]c2c(=O)n(CCC)c1=O	ZINC000013678732	562983797	/nfs/dbraw/zinc/98/37/97/562983797.db2.gz	UPKPXBLLHMEEHF-UHFFFAOYSA-N	-1	3	476.533	3.701	1	0		JHAFHM
CC(C)C[C@H](NC(=O)[C@H](CCc1cccc(Cl)c1)N[C@H](C)C(=O)[O-])C(=O)Nc1ccccc1	ZINC000026493893	563028595	/nfs/dbraw/zinc/02/85/95/563028595.db2.gz	IYAKGTQGDHUISZ-WTNAPCKOSA-N	-1	3	474.001	3.874	1	0		JHAFHM
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H](C3CCC(=O)CC3)N([O-])C=O)cc2)c2ccccc2n1	ZINC000026732401	563034235	/nfs/dbraw/zinc/03/42/35/563034235.db2.gz	QBIHWFSRXVWUDN-SANMLTNESA-N	-1	3	496.585	3.871	1	0		JHAFHM
C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(-c4ccc(F)cc4F)c3c2C(F)(F)F)CCN1	ZINC000027524540	563045377	/nfs/dbraw/zinc/04/53/77/563045377.db2.gz	BPPWUNWAFXGHOR-JTQLQIEISA-N	-1	3	485.384	3.923	1	0		JHAFHM
COC(=O)c1cnc([N-]c2nc([C@H](N)Cc3ccc(OC)cc3)cs2)nc1C(F)(F)F	ZINC000061903442	563210095	/nfs/dbraw/zinc/21/00/95/563210095.db2.gz	WOEZQVIXGMABRL-CYBMUJFWSA-N	-1	3	453.446	3.733	3	0		JHAFHM
CCCC[C@H](CN([O-])C=O)C(=O)N[C@H](C(=O)N1CCC(Cc2ccccc2)CC1)C(C)(C)C	ZINC000013537130	562972782	/nfs/dbraw/zinc/97/27/82/562972782.db2.gz	VWOCNCSPAMSZKB-DHIUTWEWSA-N	-1	3	459.631	3.653	1	0		JHAFHM
CCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	ZINC000013583017	562975947	/nfs/dbraw/zinc/97/59/47/562975947.db2.gz	AFYHMDUWUYPIOF-DPULPPKLSA-N	-1	3	487.685	3.987	1	0		JHAFHM
C[C@@H](c1ccc(-c2cccc([N-]S(=O)(=O)C(F)(F)F)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1	ZINC000014948206	563006914	/nfs/dbraw/zinc/00/69/14/563006914.db2.gz	JLRCKEGPEWRCRK-IXDGSTSKSA-N	-1	3	473.492	3.616	1	0		JHAFHM
COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2([N-]C(=O)C(C)(Cl)Cl)CC2)c(F)c1	ZINC000035090716	563119119	/nfs/dbraw/zinc/11/91/19/563119119.db2.gz	HVTMHVBWOSYYLY-UHFFFAOYSA-N	-1	3	485.314	3.877	1	0		JHAFHM
CCCCCCOC(=O)CC[C@H](NC(=O)c1nccc(OC)c1[O-])C(=O)OCCCCCC	ZINC000040565000	563145490	/nfs/dbraw/zinc/14/54/90/563145490.db2.gz	PJKULIBXFMKGDI-SFHVURJKSA-N	-1	3	466.575	3.921	1	0		JHAFHM
CCCC[C@H]([C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)N([O-])C=O	ZINC000045187234	563174340	/nfs/dbraw/zinc/17/43/40/563174340.db2.gz	DXEQPAKDZNVCCX-DNVJHFABSA-N	-1	3	455.599	3.682	1	0		JHAFHM
O=C([O-])CN1CCN(c2ccc(Nc3ncc4ccn(Cc5cc(F)cc(F)c5)c4n3)cc2)CC1	ZINC000053184671	563205173	/nfs/dbraw/zinc/20/51/73/563205173.db2.gz	NDGVHMLPQLCZGY-UHFFFAOYSA-N	-1	3	478.503	3.708	1	0		JHAFHM
C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1OCC1CC1)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000060326641	563209454	/nfs/dbraw/zinc/20/94/54/563209454.db2.gz	CDTVJQGPYPTORP-LBPRGKRZSA-N	-1	3	489.491	3.820	1	0		JHAFHM
CCC(CC)CN1CCC(S(=O)(=O)CCCCOc2ccc3[nH]c4nc(=O)[n-]c-4cc3c2)CC1	ZINC000003783609	562927975	/nfs/dbraw/zinc/92/79/75/562927975.db2.gz	LYRHDYQTICWWLS-UHFFFAOYSA-N	-1	3	488.654	3.879	1	0		JHAFHM
CCc1ccc(Cn2nnc3c2nc([C@H]2CCCN(C(=O)c4cccc(Cl)c4)C2)[n-]c3=O)cc1	ZINC000008611562	562947790	/nfs/dbraw/zinc/94/77/90/562947790.db2.gz	UHLFEXFUKWHTQQ-IBGZPJMESA-N	-1	3	476.968	3.799	1	0		JHAFHM
COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3cccnc3)CCN(C)CC2)C(=O)[O-])cc1	ZINC000013445366	562964130	/nfs/dbraw/zinc/96/41/30/562964130.db2.gz	OXXLQTUSOSKCPA-DEOSSOPVSA-N	-1	3	473.573	3.533	1	0		JHAFHM
O=C1C[C@]2(C(=O)[N-]1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(C(F)(F)F)cc12	ZINC000013737591	562986175	/nfs/dbraw/zinc/98/61/75/562986175.db2.gz	SAQVCRNDXJLQGZ-IBGZPJMESA-N	-1	3	499.214	3.914	1	0		JHAFHM
CCCc1nc(SC)n2c(=O)[nH]nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013737973	562986282	/nfs/dbraw/zinc/98/62/82/562986282.db2.gz	XVSQXBWDJNUVOS-UHFFFAOYSA-N	-1	3	458.551	3.942	1	0		JHAFHM
CCCc1nc(SC)n2c(=O)[nH]nc2c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013737973	562986284	/nfs/dbraw/zinc/98/62/84/562986284.db2.gz	XVSQXBWDJNUVOS-UHFFFAOYSA-N	-1	3	458.551	3.942	1	0		JHAFHM
CS(=O)(=O)c1ccc(Cn2c3ccccc3c3c2CN(C(=O)c2ccc([O-])cc2)CC3)cc1	ZINC000014946236	563006802	/nfs/dbraw/zinc/00/68/02/563006802.db2.gz	ZVKZXXKLGAUUAV-UHFFFAOYSA-N	-1	3	460.555	3.997	1	0		JHAFHM
O=C(CN1CCCC1)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1[N-]S(=O)(=O)c1ccc(Cl)s1	ZINC000028348881	563060974	/nfs/dbraw/zinc/06/09/74/563060974.db2.gz	JSKRBVNGOUHWRN-MFEFFIJZSA-N	-1	3	494.082	3.908	1	0		JHAFHM
Cc1cc(C(=O)NC2CC2)cc2[n-]c(-c3c(=O)[nH]ccc3NC[C@H](O)c3cccc(Cl)c3)nc21	ZINC000028703685	563075062	/nfs/dbraw/zinc/07/50/62/563075062.db2.gz	UHIYZXSEOHGEBS-FQEVSTJZSA-N	-1	3	477.952	3.918	1	0		JHAFHM
Cc1cc(C(=O)NC2CC2)cc2nc(-c3c(=O)[nH]ccc3NC[C@H](O)c3cccc(Cl)c3)[n-]c21	ZINC000028703685	563075063	/nfs/dbraw/zinc/07/50/63/563075063.db2.gz	UHIYZXSEOHGEBS-FQEVSTJZSA-N	-1	3	477.952	3.918	1	0		JHAFHM
CN1CCN(c2c(C=C3SC(=S)[N-]C3=O)c(C(F)(F)F)nn2-c2ccccc2)CC1	ZINC000028822840	563081286	/nfs/dbraw/zinc/08/12/86/563081286.db2.gz	XRZIXNNYGNBDLM-KAMYIIQDSA-N	-1	3	453.515	3.972	1	0		JHAFHM
N[C@@H](Cc1ccc(C(=O)[O-])cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1	ZINC000036216180	563124405	/nfs/dbraw/zinc/12/44/05/563124405.db2.gz	CYIMRRSMRAJFEA-ZCYQVOJMSA-N	-1	3	466.541	3.971	1	0		JHAFHM
CC(C)Oc1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000060326827	563209452	/nfs/dbraw/zinc/20/94/52/563209452.db2.gz	GIDVCOVZGHUJBD-LBPRGKRZSA-N	-1	3	477.480	3.818	1	0		JHAFHM
CCCc1nc(C)n2nc(C(=O)OCC)nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000003786595	562928038	/nfs/dbraw/zinc/92/80/38/562928038.db2.gz	IMOFJCBGAGUQNB-UHFFFAOYSA-N	-1	3	482.548	4.000	1	0		JHAFHM
CCCc1nc(C)n2nc(C(=O)OCC)nc2c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000003786595	562928039	/nfs/dbraw/zinc/92/80/39/562928039.db2.gz	IMOFJCBGAGUQNB-UHFFFAOYSA-N	-1	3	482.548	4.000	1	0		JHAFHM
CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[n-]c1C(=O)Nc1ccc(Cl)cc1	ZINC000013657456	562982005	/nfs/dbraw/zinc/98/20/05/562982005.db2.gz	KUVSQOBYZQQDQR-SFHVURJKSA-N	-1	3	468.941	3.998	3	0		JHAFHM
CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[n-]cnc1C(=O)Nc1ccc(Cl)cc1	ZINC000013657456	562982006	/nfs/dbraw/zinc/98/20/06/562982006.db2.gz	KUVSQOBYZQQDQR-SFHVURJKSA-N	-1	3	468.941	3.998	3	0		JHAFHM
CCCCc1nn(-c2ccccc2N)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013832651	562999871	/nfs/dbraw/zinc/99/98/71/562999871.db2.gz	KRMMBTBPMGPMDD-UHFFFAOYSA-N	-1	3	466.549	3.854	1	0		JHAFHM
CCCCc1nn(-c2ccccc2N)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013832651	562999872	/nfs/dbraw/zinc/99/98/72/562999872.db2.gz	KRMMBTBPMGPMDD-UHFFFAOYSA-N	-1	3	466.549	3.854	1	0		JHAFHM
CCNC(=O)c1noc(-c2cc(CC)c(O)cc2[O-])c1-c1ccc(CN2CCOCC2)cc1	ZINC000014974892	563010207	/nfs/dbraw/zinc/01/02/07/563010207.db2.gz	RNLVKRYMKWCANV-UHFFFAOYSA-N	-1	3	451.523	3.564	1	0		JHAFHM
CCCCc1nc2ccc([C@@H](O)CO)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000040466249	563144282	/nfs/dbraw/zinc/14/42/82/563144282.db2.gz	SEJMGRVHQSOQHZ-VWLOTQADSA-N	-1	3	496.571	3.660	1	0		JHAFHM
CCCCc1nc2ccc([C@@H](O)CO)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000040466249	563144283	/nfs/dbraw/zinc/14/42/83/563144283.db2.gz	SEJMGRVHQSOQHZ-VWLOTQADSA-N	-1	3	496.571	3.660	1	0		JHAFHM
CCCC[C@@H]([C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)N([O-])C=O	ZINC000045187231	563174368	/nfs/dbraw/zinc/17/43/68/563174368.db2.gz	DXEQPAKDZNVCCX-XPWALMASSA-N	-1	3	455.599	3.682	1	0		JHAFHM
CC1(C)C(=O)N(C2[C@@H]3CC4C[C@H]2CC(c2nnn[n-]2)(C4)C3)C[C@H]1COc1ccc(C(F)(F)F)cn1	ZINC000036286266	581091411	/nfs/dbraw/zinc/09/14/11/581091411.db2.gz	JIPIIKUPMSVLEL-OODHDTTNSA-N	-1	3	490.530	3.623	1	0		JHAFHM
CC1(C)C(=O)N(C2[C@@H]3CC4C[C@H]2CC(c2nn[n-]n2)(C4)C3)C[C@H]1COc1ccc(C(F)(F)F)cn1	ZINC000036286266	581091412	/nfs/dbraw/zinc/09/14/12/581091412.db2.gz	JIPIIKUPMSVLEL-OODHDTTNSA-N	-1	3	490.530	3.623	1	0		JHAFHM
O=c1c2c([n-]c3ccccc31)[C@@H](c1ccc3c(c1)OCO3)N(S(=O)(=O)Cc1ccccc1)C2	ZINC000013559278	562974852	/nfs/dbraw/zinc/97/48/52/562974852.db2.gz	FHUOADKWURAAFC-XMMPIXPASA-N	-1	3	460.511	3.692	1	0		JHAFHM
CCCC(CCC)CN1CCN(C(=O)CCCOc2ccc3[nH]c4nc(=O)[n-]c-4cc3c2)CC1	ZINC000013725837	562984752	/nfs/dbraw/zinc/98/47/52/562984752.db2.gz	JJJXUOUQDVSTMK-UHFFFAOYSA-N	-1	3	467.614	3.924	1	0		JHAFHM
CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CCn1cccn1	ZINC000013780911	562992031	/nfs/dbraw/zinc/99/20/31/562992031.db2.gz	DOMNHAGPHWGKAM-TVZXLZGTSA-N	-1	3	498.624	3.600	1	0		JHAFHM
C[C@H](C(=O)NC[C@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000014973324	563010015	/nfs/dbraw/zinc/01/00/15/563010015.db2.gz	LJHJNIOBCLQUIS-PKOBYXMFSA-N	-1	3	492.613	3.865	1	0		JHAFHM
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc(OC(F)F)cc2)ccc1[O-]	ZINC000026830561	563036228	/nfs/dbraw/zinc/03/62/28/563036228.db2.gz	XWLVOJZVWRCRMD-OFNKIYASSA-N	-1	3	492.544	3.972	1	0		JHAFHM
C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(-c4ccc(F)cc4F)c3c2C(F)(F)F)CCN1	ZINC000027524539	563045372	/nfs/dbraw/zinc/04/53/72/563045372.db2.gz	BPPWUNWAFXGHOR-SNVBAGLBSA-N	-1	3	485.384	3.923	1	0		JHAFHM
O=C(C[N-]C(=O)C(F)(F)[C@H](O)c1ccccn1)N1Cc2ccccc2Oc2ccc(Cl)cc21	ZINC000027656845	563049208	/nfs/dbraw/zinc/04/92/08/563049208.db2.gz	CIGZDBFCDJIBGZ-OAQYLSRUSA-N	-1	3	473.863	3.859	1	0		JHAFHM
COc1ccc(Cc2nc3c(ncn3[C@@H](CCCc3ccccc3)C(C)=O)c(=O)[n-]2)cc1OC	ZINC000033972025	563111380	/nfs/dbraw/zinc/11/13/80/563111380.db2.gz	GUPZQWXDAQTEDV-FQEVSTJZSA-N	-1	3	460.534	3.881	1	0		JHAFHM
CC1(C)CN=C2C(=O)c3cc([N-]S(=O)(=O)c4ccc(OC(F)(F)F)cc4)ccc3N2C1	ZINC000035921055	563121238	/nfs/dbraw/zinc/12/12/38/563121238.db2.gz	AGUCOHPFWHZBEG-UHFFFAOYSA-N	-1	3	453.442	3.827	1	0		JHAFHM
CCOC(=O)[C@@H]1[C@H](c2ccco2)N(C)[C@H](c2ccco2)C(=C([O-])c2ccc(Cl)cc2)S1(=O)=O	ZINC000045283354	563183377	/nfs/dbraw/zinc/18/33/77/563183377.db2.gz	GHLVIULQQMFPFK-KIZRIRGWSA-N	-1	3	491.949	3.852	1	0		JHAFHM
O=C1[N-]C(=O)[C@](CN2Cc3cc(OCCC4CCCCC4)ccc3C2=O)(c2ccc(F)cc2)N1	ZINC000049071532	563201353	/nfs/dbraw/zinc/20/13/53/563201353.db2.gz	GMMGRUXUJDRCEA-SANMLTNESA-N	-1	3	465.525	3.866	1	0		JHAFHM
COc1cccc(-c2nc3c(n[nH]c3-c3ccc(Cl)cc3)c(=O)n2[N-]C(=O)c2ccncc2)c1	ZINC000049089301	563201859	/nfs/dbraw/zinc/20/18/59/563201859.db2.gz	BRXWVJOCSDSLKP-UHFFFAOYSA-N	-1	3	472.892	3.895	1	0		JHAFHM
CCOc1cc(NC(C)=O)ccc1C(=O)[N-]N1C(=O)[C@H](Oc2ccccc2)[C@@H]1c1ccccc1	ZINC000001660579	562922990	/nfs/dbraw/zinc/92/29/90/562922990.db2.gz	FKCLBTSAUSGPMX-BJKOFHAPSA-N	-1	3	459.502	3.720	1	0		JHAFHM
CCCCc1nc(-c2cnc[n+]([O-])c2)cn1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013742407	562987495	/nfs/dbraw/zinc/98/74/95/562987495.db2.gz	QUMJUXXMOUAZJS-UHFFFAOYSA-N	-1	3	452.522	3.817	1	0		JHAFHM
CCCCc1nc(-c2cnc[n+]([O-])c2)cn1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013742407	562987496	/nfs/dbraw/zinc/98/74/96/562987496.db2.gz	QUMJUXXMOUAZJS-UHFFFAOYSA-N	-1	3	452.522	3.817	1	0		JHAFHM
Cc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)cc1C	ZINC000026825853	563035911	/nfs/dbraw/zinc/03/59/11/563035911.db2.gz	CGQZKFYVAINFRN-RCZVLFRGSA-N	-1	3	454.592	3.988	1	0		JHAFHM
CC(C)CCn1c(Cn2c3ccccc3n(CCCCc3nnn[n-]3)c2=O)nc2ccccc21	ZINC000028569949	563070581	/nfs/dbraw/zinc/07/05/81/563070581.db2.gz	RQBDCJRIFJHGMP-UHFFFAOYSA-N	-1	3	458.570	3.783	1	0		JHAFHM
CC(C)CCn1c(Cn2c3ccccc3n(CCCCc3nn[n-]n3)c2=O)nc2ccccc21	ZINC000028569949	563070582	/nfs/dbraw/zinc/07/05/82/563070582.db2.gz	RQBDCJRIFJHGMP-UHFFFAOYSA-N	-1	3	458.570	3.783	1	0		JHAFHM
[NH3+][C@H](CCCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)[N-]C6=O)CCC5)cs1)C(=O)[O-]	ZINC000028897259	563085822	/nfs/dbraw/zinc/08/58/22/563085822.db2.gz	VZPKWLYKBRDPJY-OAHLLOKOSA-N	-1	3	474.542	3.552	1	0		JHAFHM
CCCCn1c(=O)c2ccc(OC)nc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000029051097	563093022	/nfs/dbraw/zinc/09/30/22/563093022.db2.gz	YJVNUQUHBWRFGG-UHFFFAOYSA-N	-1	3	455.522	3.902	1	0		JHAFHM
CCCCn1c(=O)c2ccc(OC)nc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000029051097	563093024	/nfs/dbraw/zinc/09/30/24/563093024.db2.gz	YJVNUQUHBWRFGG-UHFFFAOYSA-N	-1	3	455.522	3.902	1	0		JHAFHM
COc1ccc(Cc2noc([N-]C(=O)c3noc4c3C[C@H](C(C)(C)C)CC4)c2C(N)=O)cc1	ZINC000029054332	563093372	/nfs/dbraw/zinc/09/33/72/563093372.db2.gz	RFPFQVUGBKWZBW-CQSZACIVSA-N	-1	3	452.511	3.764	1	0		JHAFHM
CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(C(=O)N3CCC3)c2c(=O)[n-]c1=O	ZINC000033820131	563110992	/nfs/dbraw/zinc/11/09/92/563110992.db2.gz	HJKOMDGDQNVWIO-UHFFFAOYSA-N	-1	3	465.497	3.863	1	0		JHAFHM
COc1ccc([C@@H](CC(=O)[O-])NC(=O)c2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1	ZINC000034947246	563117647	/nfs/dbraw/zinc/11/76/47/563117647.db2.gz	VHKHAQYPTPVIAP-XMMPIXPASA-N	-1	3	473.529	3.539	1	0		JHAFHM
COc1c(=O)c2c([O-])c(C)c(C=Cc3cc(OC(C)=O)cc(OC(C)=O)c3)oc-2c(OC)c1OC	ZINC000038912050	563135790	/nfs/dbraw/zinc/13/57/90/563135790.db2.gz	XDNKUKQCGIZSCU-BQYQJAHWSA-N	-1	3	484.457	3.854	1	0		JHAFHM
COc1c([O-])c2c(=O)c(C)c(C=Cc3cc(OC(C)=O)cc(OC(C)=O)c3)oc2c(OC)c1OC	ZINC000038912050	563135791	/nfs/dbraw/zinc/13/57/91/563135791.db2.gz	XDNKUKQCGIZSCU-BQYQJAHWSA-N	-1	3	484.457	3.854	1	0		JHAFHM
CC(C)CNC(=O)c1ccc(-c2ccc([O-])cc2C(=O)Nc2ccc(C(N)=[NH2+])cc2)c(C(=O)[O-])c1	ZINC000040423936	563142522	/nfs/dbraw/zinc/14/25/22/563142522.db2.gz	JGVKSXDKYFNHKI-UHFFFAOYSA-N	-1	3	474.517	3.680	1	0		JHAFHM
COc1cc2c(cc1OC)CN(CCn1c(=O)c3ccccc3nc1-c1ccccc1[O-])CC2	ZINC000013438288	562962610	/nfs/dbraw/zinc/96/26/10/562962610.db2.gz	CYFCACNBMGVQDN-UHFFFAOYSA-N	-1	3	457.530	3.845	1	0		JHAFHM
CCCC[C@H](CN([O-])C=O)C(=O)N[C@H](C(=O)c1ccc(NC(=O)C(F)(F)F)cc1)C(C)(C)C	ZINC000013588288	562977529	/nfs/dbraw/zinc/97/75/29/562977529.db2.gz	DLGLQUCPQJCPRR-CRAIPNDOSA-N	-1	3	473.492	3.555	1	0		JHAFHM
Cc1cc(COc2ccc(S(=O)(=O)C[C@H](C=C3CCOCC3)N([O-])C=O)cc2)c2ccccc2n1	ZINC000013974363	563004864	/nfs/dbraw/zinc/00/48/64/563004864.db2.gz	QSRYPQMSBYPAQC-QFIPXVFZSA-N	-1	3	496.585	3.849	1	0		JHAFHM
Cc1cc(C(=O)N(C)C)cc2[n-]c(-c3c(NC[C@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc21	ZINC000028703681	563075018	/nfs/dbraw/zinc/07/50/18/563075018.db2.gz	AENCTNCRKXVXOM-IBGZPJMESA-N	-1	3	465.941	3.727	1	0		JHAFHM
Cc1cc(C(=O)N(C)C)cc2nc(-c3c(NC[C@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[n-]c21	ZINC000028703681	563075020	/nfs/dbraw/zinc/07/50/20/563075020.db2.gz	AENCTNCRKXVXOM-IBGZPJMESA-N	-1	3	465.941	3.727	1	0		JHAFHM
[NH3+][C@@H](CCCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)[N-]C6=O)CCC5)cs1)C(=O)[O-]	ZINC000028897257	563085788	/nfs/dbraw/zinc/08/57/88/563085788.db2.gz	VZPKWLYKBRDPJY-HNNXBMFYSA-N	-1	3	474.542	3.552	1	0		JHAFHM
CC(C)CC1=C([O-])N(COC(=O)[C@H](C)c2ccc(Oc3ccccc3)cc2)S(=O)(=O)N1C	ZINC000058590894	563208055	/nfs/dbraw/zinc/20/80/55/563208055.db2.gz	SMIKENOZDYVJQD-UTKZUKDTSA-N	-1	3	460.552	3.517	1	0		JHAFHM
C[C@H](C(=O)NCc1ncc(C(F)(F)F)cc1N1CCCC1)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000060326410	563209474	/nfs/dbraw/zinc/20/94/74/563209474.db2.gz	MGNALFRXTVPCFU-ZDUSSCGKSA-N	-1	3	488.507	3.631	1	0		JHAFHM
CCCCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1	ZINC000013746918	562988277	/nfs/dbraw/zinc/98/82/77/562988277.db2.gz	MMOXDQVSZSVDLF-KSNOWIBYSA-N	-1	3	468.550	3.524	1	0		JHAFHM
C[C@@H](C(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000014973311	563010041	/nfs/dbraw/zinc/01/00/41/563010041.db2.gz	LJHJNIOBCLQUIS-MJGOQNOKSA-N	-1	3	492.613	3.865	1	0		JHAFHM
CCc1nc2c(nc(C)cc2C)n1Cc1cc(I)c([O-])c(C(=O)OC)c1	ZINC000026187897	563024188	/nfs/dbraw/zinc/02/41/88/563024188.db2.gz	JYMFEGYVMQOXIL-UHFFFAOYSA-N	-1	3	465.291	3.756	1	0		JHAFHM
O=C(C[N-]C(=O)C(F)(F)[C@@H](O)c1ccccn1)N1Cc2ccccc2Oc2ccc(Cl)cc21	ZINC000027656843	563049200	/nfs/dbraw/zinc/04/92/00/563049200.db2.gz	CIGZDBFCDJIBGZ-NRFANRHFSA-N	-1	3	473.863	3.859	1	0		JHAFHM
CS(=O)(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1	ZINC000028641956	563072684	/nfs/dbraw/zinc/07/26/84/563072684.db2.gz	RIYNSFXCOQXROS-UHFFFAOYSA-N	-1	3	462.393	3.897	1	0		JHAFHM
CS(=O)(=O)[N-]c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1	ZINC000028641956	563072685	/nfs/dbraw/zinc/07/26/85/563072685.db2.gz	RIYNSFXCOQXROS-UHFFFAOYSA-N	-1	3	462.393	3.897	1	0		JHAFHM
COc1ccc(Cc2nc3c(ncn3[C@H](CCCc3ccccc3)C(C)=O)c(=O)[n-]2)cc1OC	ZINC000033972024	563111412	/nfs/dbraw/zinc/11/14/12/563111412.db2.gz	GUPZQWXDAQTEDV-HXUWFJFHSA-N	-1	3	460.534	3.881	1	0		JHAFHM
CCCc1nc(C)n2nc(CC(=O)OCC)nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000003786597	562928062	/nfs/dbraw/zinc/92/80/62/562928062.db2.gz	NGFJETUHUOGDAK-UHFFFAOYSA-N	-1	3	496.575	3.929	1	0		JHAFHM
CCCc1nc(C)n2nc(CC(=O)OCC)nc2c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000003786597	562928063	/nfs/dbraw/zinc/92/80/63/562928063.db2.gz	NGFJETUHUOGDAK-UHFFFAOYSA-N	-1	3	496.575	3.929	1	0		JHAFHM
CCCCn1cc2c(n1)nc([N-]C(=O)Nc1ccc3c(c1)OCO3)n1nc(-c3ccco3)nc21	ZINC000013472362	562965869	/nfs/dbraw/zinc/96/58/69/562965869.db2.gz	FCRUKTDNWPIBOC-UHFFFAOYSA-N	-1	3	460.454	3.907	1	0		JHAFHM
CCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CCN(CC)CC3)nc2c(=O)[n-]1	ZINC000014955579	563007372	/nfs/dbraw/zinc/00/73/72/563007372.db2.gz	JBKAWRUOQITIIW-UHFFFAOYSA-N	-1	3	452.559	3.805	1	0		JHAFHM
CCNC(=O)c1noc(-c2cc(Cl)c([O-])cc2O)c1-c1ccc(CN2CCOCC2)cc1	ZINC000014974863	563010148	/nfs/dbraw/zinc/01/01/48/563010148.db2.gz	APGOABVITLQCKW-UHFFFAOYSA-N	-1	3	457.914	3.655	1	0	in-vivo	JHAFHM
CCN1C2=N[C@H](Cc3ccccc3)CN2c2nc(OC)n(Cc3ccc([O-])c(Cl)c3)c2C1=O	ZINC000028263524	563059414	/nfs/dbraw/zinc/05/94/14/563059414.db2.gz	UTMKXMAVCNRTBJ-QGZVFWFLSA-N	-1	3	465.941	3.562	1	0		JHAFHM
CCNCC(Cl)=C1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)CC1	ZINC000034443154	563113511	/nfs/dbraw/zinc/11/35/11/563113511.db2.gz	YQUSZTPHDPRCJL-UHFFFAOYSA-N	-1	3	463.937	3.885	1	0		JHAFHM
COc1ccc([C@H](CC(=O)[O-])NC(=O)c2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1	ZINC000034947248	563117665	/nfs/dbraw/zinc/11/76/65/563117665.db2.gz	VHKHAQYPTPVIAP-DEOSSOPVSA-N	-1	3	473.529	3.539	1	0		JHAFHM
CC(C)[C@H](NC(=O)c1ccc([O-])c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCOCC1	ZINC000045191960	563176054	/nfs/dbraw/zinc/17/60/54/563176054.db2.gz	AFZKWGSLARHOBC-QFIPXVFZSA-N	-1	3	494.419	3.569	1	0		JHAFHM
COc1ccc(OC)c(-c2cn(-c3ccc([O-])c(C(=O)NCCc4ccc(F)cc4)c3)nn2)c1	ZINC000053242594	563205352	/nfs/dbraw/zinc/20/53/52/563205352.db2.gz	BTUBJIFPBZWXKS-UHFFFAOYSA-N	-1	3	462.481	3.769	1	0		JHAFHM
Cc1cc(COc2ccc(NC(=O)[C@@H]3CCCC[C@@]34NC(=O)[N-]C4=O)cc2)c2ccccc2n1	ZINC000001486136	562920171	/nfs/dbraw/zinc/92/01/71/562920171.db2.gz	UEOYACNTKVVWRI-HFZDXXHNSA-N	-1	3	458.518	3.829	1	0		JHAFHM
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)Cc1ccccc1	ZINC000013582985	562975982	/nfs/dbraw/zinc/97/59/82/562975982.db2.gz	HPNJDRAUXNTHCX-UVAGCALHSA-N	-1	3	487.685	3.888	1	0		JHAFHM
CCCCc1nn([C@H](C(=O)OC)C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013832687	562999868	/nfs/dbraw/zinc/99/98/68/562999868.db2.gz	IXFBVYXKLIHYTD-QHCPKHFHSA-N	-1	3	489.580	3.653	1	0		JHAFHM
CCCCc1nn([C@H](C(=O)OC)C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013832687	562999869	/nfs/dbraw/zinc/99/98/69/562999869.db2.gz	IXFBVYXKLIHYTD-QHCPKHFHSA-N	-1	3	489.580	3.653	1	0		JHAFHM
CC(C)CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2ccc(-c3nnn[n-]3)cc2)C1=O	ZINC000027857171	563052033	/nfs/dbraw/zinc/05/20/33/563052033.db2.gz	GNIGUBCZEVSNOM-VWLOTQADSA-N	-1	3	494.559	3.855	1	0		JHAFHM
CC(C)CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1=O	ZINC000027857171	563052034	/nfs/dbraw/zinc/05/20/34/563052034.db2.gz	GNIGUBCZEVSNOM-VWLOTQADSA-N	-1	3	494.559	3.855	1	0		JHAFHM
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1cccc(C)c1	ZINC000028384823	563063210	/nfs/dbraw/zinc/06/32/10/563063210.db2.gz	OKMXNGZOJRNBHV-UVAGCALHSA-N	-1	3	487.685	3.905	1	0		JHAFHM
Cc1cccc(Cl)c1NC(=O)c1cnc([N-]c2cc(NCCN3CCOCC3)nc(C)n2)s1	ZINC000028637323	563071874	/nfs/dbraw/zinc/07/18/74/563071874.db2.gz	YJTBFVQGWQWLSH-UHFFFAOYSA-N	-1	3	488.017	3.943	1	0		JHAFHM
COc1cc2c(cc1-c1ccccc1)C[C@@H](C(=O)[O-])N(C(=O)[C@H](N)Cc1c(C)cc(O)cc1C)C2	ZINC000029462614	563103948	/nfs/dbraw/zinc/10/39/48/563103948.db2.gz	JQQJVDLTTALLLS-RPBOFIJWSA-N	-1	3	474.557	3.593	1	0		JHAFHM
COc1cccc(CN(Cc2ccc(-c3nnn[n-]3)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1	ZINC000049089818	563202000	/nfs/dbraw/zinc/20/20/00/563202000.db2.gz	GXYNUXVPMVQMNM-UHFFFAOYSA-N	-1	3	469.954	3.920	1	0		JHAFHM
COc1cccc(CN(Cc2ccc(-c3nn[n-]n3)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1	ZINC000049089818	563202001	/nfs/dbraw/zinc/20/20/01/563202001.db2.gz	GXYNUXVPMVQMNM-UHFFFAOYSA-N	-1	3	469.954	3.920	1	0		JHAFHM
CN[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	ZINC000013583080	562976054	/nfs/dbraw/zinc/97/60/54/562976054.db2.gz	PFRZLTOYSDPONB-DPULPPKLSA-N	-1	3	487.685	3.939	1	0		JHAFHM
CC[S@@](=O)c1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013832263	562999641	/nfs/dbraw/zinc/99/96/41/562999641.db2.gz	SDMZOGLOLYWQGF-DHUJRADRSA-N	-1	3	486.557	3.846	1	0		JHAFHM
CC[S@@](=O)c1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013832263	562999642	/nfs/dbraw/zinc/99/96/42/562999642.db2.gz	SDMZOGLOLYWQGF-DHUJRADRSA-N	-1	3	486.557	3.846	1	0		JHAFHM
Cc1cc(COc2ccc(NC(=O)[C@H]3CCCC[C@@]34NC(=O)[N-]C4=O)cc2)c2ccccc2n1	ZINC000013973911	563004834	/nfs/dbraw/zinc/00/48/34/563004834.db2.gz	UEOYACNTKVVWRI-QFQXNSOFSA-N	-1	3	458.518	3.829	1	0		JHAFHM
Cc1cc(COc2ccc(S(=O)(=O)C[C@H](C3CCC(=O)CC3)N([O-])C=O)cc2)c2ccccc2n1	ZINC000026732404	563034246	/nfs/dbraw/zinc/03/42/46/563034246.db2.gz	QBIHWFSRXVWUDN-AREMUKBSSA-N	-1	3	496.585	3.871	1	0		JHAFHM
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccc(C)cc1	ZINC000028397959	563063959	/nfs/dbraw/zinc/06/39/59/563063959.db2.gz	MZKIGZARWITZSX-UVAGCALHSA-N	-1	3	487.685	3.905	1	0		JHAFHM
C[C@@H](NC(=O)c1ccc([O-])c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCCC1	ZINC000045168290	563173516	/nfs/dbraw/zinc/17/35/16/563173516.db2.gz	AMOOVGVLIMWHKV-CQSZACIVSA-N	-1	3	450.366	3.696	1	0		JHAFHM
C[C@H](NC(=O)c1ccc([O-])c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCCC1	ZINC000045168288	563173561	/nfs/dbraw/zinc/17/35/61/563173561.db2.gz	AMOOVGVLIMWHKV-AWEZNQCLSA-N	-1	3	450.366	3.696	1	0		JHAFHM
Nc1nc([N-][C@H](c2ccc3ccccc3c2)C(F)(F)F)nc(-c2ccc(C[C@H]([NH3+])C(=O)[O-])cc2)n1	ZINC000045317179	563187546	/nfs/dbraw/zinc/18/75/46/563187546.db2.gz	PBPZTYJTIDVGLQ-RBUKOAKNSA-N	-1	3	482.466	3.944	1	0		JHAFHM
O=C1[N-]C(=O)[C@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3ccc4ncccc4c3)cc2)N1	ZINC000058582660	563207843	/nfs/dbraw/zinc/20/78/43/563207843.db2.gz	MSAVYVGBRRGZOA-MHZLTWQESA-N	-1	3	466.472	3.732	1	0		JHAFHM
CCCCc1nc(-c2cncc[n+]2[O-])cn1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013742404	562987506	/nfs/dbraw/zinc/98/75/06/562987506.db2.gz	DCULNHNSEJSWNW-UHFFFAOYSA-N	-1	3	452.522	3.817	1	0		JHAFHM
CCCCc1nc(-c2cncc[n+]2[O-])cn1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013742404	562987507	/nfs/dbraw/zinc/98/75/07/562987507.db2.gz	DCULNHNSEJSWNW-UHFFFAOYSA-N	-1	3	452.522	3.817	1	0		JHAFHM
CC[S@](=O)c1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013832264	562999555	/nfs/dbraw/zinc/99/95/55/562999555.db2.gz	SDMZOGLOLYWQGF-PGUFJCEWSA-N	-1	3	486.557	3.846	1	0		JHAFHM
CC[S@](=O)c1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013832264	562999557	/nfs/dbraw/zinc/99/95/57/562999557.db2.gz	SDMZOGLOLYWQGF-PGUFJCEWSA-N	-1	3	486.557	3.846	1	0		JHAFHM
CCCCn1c(=O)c2ccc(NC)nc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000029051092	563092991	/nfs/dbraw/zinc/09/29/91/563092991.db2.gz	CNYVHWIEPZCCRX-UHFFFAOYSA-N	-1	3	454.538	3.935	1	0		JHAFHM
CCCCn1c(=O)c2ccc(NC)nc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000029051092	563092993	/nfs/dbraw/zinc/09/29/93/563092993.db2.gz	CNYVHWIEPZCCRX-UHFFFAOYSA-N	-1	3	454.538	3.935	1	0		JHAFHM
O=C1Nc2cc(C(F)(F)F)ccc2[C@]1(O)c1cc(Cl)cc(I)c1[O-]	ZINC000029243855	563099367	/nfs/dbraw/zinc/09/93/67/563099367.db2.gz	RRBKEGBAXMLERP-AWEZNQCLSA-N	-1	3	469.584	3.857	1	0		JHAFHM
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2cc(-c3ccsc3)ccc2C[C@H]1C(=O)[O-]	ZINC000029463778	563103921	/nfs/dbraw/zinc/10/39/21/563103921.db2.gz	XJUFWAWETNPMLY-GOTSBHOMSA-N	-1	3	450.560	3.645	1	0		JHAFHM
CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)C1=O	ZINC000040465501	563144201	/nfs/dbraw/zinc/14/42/01/563144201.db2.gz	NOFFZCBOKKONAE-HSZRJFAPSA-N	-1	3	452.518	3.518	1	0		JHAFHM
CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)C1=O	ZINC000040465501	563144203	/nfs/dbraw/zinc/14/42/03/563144203.db2.gz	NOFFZCBOKKONAE-HSZRJFAPSA-N	-1	3	452.518	3.518	1	0		JHAFHM
C[C@@H]1NCCn2cc(-c3nc4c(cc3F)C(=O)[C@@H](C(=O)[O-])CN4c3ccc(F)cc3F)cc21	ZINC000045288907	563184540	/nfs/dbraw/zinc/18/45/40/563184540.db2.gz	HMVSWAMXNUMRIZ-NHYWBVRUSA-N	-1	3	456.424	3.667	1	0		JHAFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Oc4ccc5cnccc5c4)cc3)NC(=O)[N-]C1=O)C2	ZINC000058582647	563207819	/nfs/dbraw/zinc/20/78/19/563207819.db2.gz	OYHZLHWZRAXZTL-NDEPHWFRSA-N	-1	3	494.507	3.726	1	0		JHAFHM
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H](C=C3CCOCC3)N([O-])C=O)cc2)c2ccccc2n1	ZINC000003818179	562929089	/nfs/dbraw/zinc/92/90/89/562929089.db2.gz	QSRYPQMSBYPAQC-JOCHJYFZSA-N	-1	3	496.585	3.849	1	0		JHAFHM
CCOc1cc(CNC(=O)[C@H]([N-]S(=O)(=O)c2cccs2)C(C)C)cc(OCC)c1OCC	ZINC000008609120	562947234	/nfs/dbraw/zinc/94/72/34/562947234.db2.gz	ZSXUPFXGKIZKJG-HXUWFJFHSA-N	-1	3	484.640	3.564	1	0		JHAFHM
COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3F)cc2)N(C)C)cc1	ZINC000013009015	562961188	/nfs/dbraw/zinc/96/11/88/562961188.db2.gz	HIMPFNJJIHUKMF-HSZRJFAPSA-N	-1	3	471.554	3.668	3	0		JHAFHM
O=C(COc1ccccc1)[N-]c1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn21	ZINC000013527385	562971755	/nfs/dbraw/zinc/97/17/55/562971755.db2.gz	PXLNNXUUFHRPRE-UHFFFAOYSA-N	-1	3	479.500	3.994	1	0		JHAFHM
CCCC(CCC)CN1CCN(C(=O)NCCCOc2ccc3[nH]c4nc(=O)[n-]c-4cc3c2)CC1	ZINC000013833415	563000458	/nfs/dbraw/zinc/00/04/58/563000458.db2.gz	LOUFXXQFDQQFJA-UHFFFAOYSA-N	-1	3	482.629	3.717	1	0		JHAFHM
O=C(NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)[N-]C6=O)CCC5)cs1)C1CC1	ZINC000028897146	563085768	/nfs/dbraw/zinc/08/57/68/563085768.db2.gz	BEBLLYAKUSEQNP-UHFFFAOYSA-N	-1	3	456.527	3.843	1	0		JHAFHM
COc1cc2c(cc1-c1ccccc1)C[C@@H](C(=O)[O-])N(C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C2	ZINC000029462611	563103859	/nfs/dbraw/zinc/10/38/59/563103859.db2.gz	JQQJVDLTTALLLS-DQEYMECFSA-N	-1	3	474.557	3.593	1	0		JHAFHM
COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2([N-]C(=O)C(F)F)CC2)c(F)c1	ZINC000034376901	563113388	/nfs/dbraw/zinc/11/33/88/563113388.db2.gz	SAOUDOBKFJLMKF-LLVKDONJSA-N	-1	3	452.404	3.510	1	0		JHAFHM
O=C([N-]c1nc2nn(CCOCc3ccccc3)cc2c2nc(-c3ccco3)nn21)Nc1cccnc1	ZINC000034800793	563115365	/nfs/dbraw/zinc/11/53/65/563115365.db2.gz	FDIOKJLMNKSHOJ-UHFFFAOYSA-N	-1	3	495.503	3.990	1	0		JHAFHM
CCOC(=O)/C=C1\[C@H]2CC=CC[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000040487307	563144519	/nfs/dbraw/zinc/14/45/19/563144519.db2.gz	KAPPETJSQKFLTM-CKOLWVQMSA-N	-1	3	455.518	3.905	1	0		JHAFHM
CCOC(=O)/C=C1\[C@H]2CC=CC[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000040487307	563144520	/nfs/dbraw/zinc/14/45/20/563144520.db2.gz	KAPPETJSQKFLTM-CKOLWVQMSA-N	-1	3	455.518	3.905	1	0		JHAFHM
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(c4c(cc2[O-])C(=O)NC4)O3)C(C)(C)[C@@H]1OC(C)=O	ZINC000013367783	562962115	/nfs/dbraw/zinc/96/21/15/562962115.db2.gz	QBNJJIMKFSSAPW-IQTCVDFCSA-N	-1	3	485.577	3.655	1	0		JHAFHM
O=c1c2c([n-]c3ccccc31)[C@H](c1ccc3c(c1)OCO3)N(S(=O)(=O)Cc1ccccc1)C2	ZINC000013559277	562974856	/nfs/dbraw/zinc/97/48/56/562974856.db2.gz	FHUOADKWURAAFC-DEOSSOPVSA-N	-1	3	460.511	3.692	1	0		JHAFHM
CCN(C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccccc1)C(C)(C)C)[C@H](/C=C(\C)C(=O)[O-])C(C)C	ZINC000013583089	562976032	/nfs/dbraw/zinc/97/60/32/562976032.db2.gz	UMAJFQOEFGGTTN-DPULPPKLSA-N	-1	3	487.685	3.987	1	0		JHAFHM
CC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)[O-]	ZINC000013583082	562976036	/nfs/dbraw/zinc/97/60/36/562976036.db2.gz	XBBGZCKVVWHQKT-DPULPPKLSA-N	-1	3	487.685	3.987	1	0		JHAFHM
O=C(CCCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(CC2CCCCC2)CC1	ZINC000013725897	562984760	/nfs/dbraw/zinc/98/47/60/562984760.db2.gz	RFLVWHYYLSCBCN-UHFFFAOYSA-N	-1	3	465.598	3.678	1	0		JHAFHM
CCCCc1ccc(CNC(C)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000027742658	563051085	/nfs/dbraw/zinc/05/10/85/563051085.db2.gz	DVLNNXZAGPUVDE-UHFFFAOYSA-N	-1	3	456.550	3.722	1	0		JHAFHM
CCCCc1ccc(CNC(C)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000027742658	563051086	/nfs/dbraw/zinc/05/10/86/563051086.db2.gz	DVLNNXZAGPUVDE-UHFFFAOYSA-N	-1	3	456.550	3.722	1	0		JHAFHM
COCCNCc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)[O-])cc4)nocc2-3)cc1	ZINC000028569345	563070410	/nfs/dbraw/zinc/07/04/10/563070410.db2.gz	XYMFCBPMHWVKDY-UHFFFAOYSA-N	-1	3	460.486	3.877	1	0		JHAFHM
O=C1[N-]C(=O)c2c1c1c3cc(O)ccc3n(CCCN3CCOCC3)c1cc2-c1ccccc1	ZINC000040847752	563149444	/nfs/dbraw/zinc/14/94/44/563149444.db2.gz	BVFLFSVYYYECQF-UHFFFAOYSA-N	-1	3	455.514	3.773	1	0		JHAFHM
CC(C)Oc1nc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000060326828	563209460	/nfs/dbraw/zinc/20/94/60/563209460.db2.gz	GIDVCOVZGHUJBD-GFCCVEGCSA-N	-1	3	477.480	3.818	1	0		JHAFHM
C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1OC1CCC1)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000060327140	563209543	/nfs/dbraw/zinc/20/95/43/563209543.db2.gz	ORDRPLSZMMSMSF-GFCCVEGCSA-N	-1	3	489.491	3.962	1	0		JHAFHM
CCOc1cc(NC(C)=O)ccc1C(=O)[N-]N1C(=O)[C@@H](Oc2ccccc2)[C@@H]1c1ccccc1	ZINC000001660580	562922981	/nfs/dbraw/zinc/92/29/81/562922981.db2.gz	FKCLBTSAUSGPMX-ZEQRLZLVSA-N	-1	3	459.502	3.720	1	0		JHAFHM
Cc1ccc([C@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)cc1C	ZINC000026825866	563035936	/nfs/dbraw/zinc/03/59/36/563035936.db2.gz	CGQZKFYVAINFRN-DHLKQENFSA-N	-1	3	454.592	3.988	1	0		JHAFHM
C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(-c4ccc(F)cc4F)c3c2Cl)CCN1	ZINC000027524542	563045353	/nfs/dbraw/zinc/04/53/53/563045353.db2.gz	DFXDTKAGLNGXSC-JTQLQIEISA-N	-1	3	451.832	3.558	1	0		JHAFHM
CCCCNC(=O)Nc1cccc(-c2nnc(=O)n3c(Br)c(Br)[n-]c23)c1	ZINC000028086826	563055484	/nfs/dbraw/zinc/05/54/84/563055484.db2.gz	VORFALUWTZNDEJ-UHFFFAOYSA-N	-1	3	484.152	3.944	1	0		JHAFHM
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1cccs1	ZINC000028374110	563062639	/nfs/dbraw/zinc/06/26/39/563062639.db2.gz	GGZDPFFBAGLAJA-QQYMCGONSA-N	-1	3	479.687	3.659	1	0		JHAFHM
Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C)CC[C@@H]3c3n[n-]c(=S)[nH]3)cc2)c2ccccc2n1	ZINC000028903262	563086420	/nfs/dbraw/zinc/08/64/20/563086420.db2.gz	HOQRRVLBMMILPN-JTHBVZDNSA-N	-1	3	488.617	3.747	1	0		JHAFHM
CCCCc1ccc(-c2ccc(OC[C@H](CN3C(=O)NC(C)(C)C3=O)N([O-])C=O)cc2)cc1	ZINC000029339856	563100968	/nfs/dbraw/zinc/10/09/68/563100968.db2.gz	BBUKTIVKWOIGTI-NRFANRHFSA-N	-1	3	453.539	3.622	1	0		JHAFHM
CN1CCN(c2ccc(NC=C3C(=O)[N-]C(=O)c4ccc(-c5ccc(C=O)cc5)cc43)cc2)CC1	ZINC000045498380	563196184	/nfs/dbraw/zinc/19/61/84/563196184.db2.gz	VJTNEPSXEDHFKQ-ONUIUJJFSA-N	-1	3	466.541	3.641	1	0		JHAFHM
O=C(CN1CCCC1)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1[N-]S(=O)(=O)c1ccc(Cl)s1	ZINC000028348875	563060993	/nfs/dbraw/zinc/06/09/93/563060993.db2.gz	JSKRBVNGOUHWRN-YGKZAACZSA-N	-1	3	494.082	3.908	1	0		JHAFHM
C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1OCC1CC1)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000060326642	563209456	/nfs/dbraw/zinc/20/94/56/563209456.db2.gz	CDTVJQGPYPTORP-GFCCVEGCSA-N	-1	3	489.491	3.820	1	0		JHAFHM
Cc1ccc(CNC(=O)[C@@H](C)c2ccc([N-]S(C)(=O)=O)c(F)c2)c(N2CCC(C)CC2)n1	ZINC000060328842	563209536	/nfs/dbraw/zinc/20/95/36/563209536.db2.gz	HKTGAGXOSDTCRV-KRWDZBQOSA-N	-1	3	462.591	3.557	1	0		JHAFHM
O=c1nc2[nH]c3ccc(OCCCS(=O)(=O)C4CCN(CC5CCCCC5)CC4)cc3cc-2[n-]1	ZINC000001534733	562920626	/nfs/dbraw/zinc/92/06/26/562920626.db2.gz	YYMLRHXZIDKTKX-UHFFFAOYSA-N	-1	3	486.638	3.633	1	0		JHAFHM
Cc1nn(CCc2nnn[n-]2)c2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c12	ZINC000002638150	562925698	/nfs/dbraw/zinc/92/56/98/562925698.db2.gz	DIDCTDHQEYBHHD-UHFFFAOYSA-N	-1	3	452.238	3.944	3	0		JHAFHM
Cc1nn(CCc2nn[n-]n2)c2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c12	ZINC000002638150	562925700	/nfs/dbraw/zinc/92/57/00/562925700.db2.gz	DIDCTDHQEYBHHD-UHFFFAOYSA-N	-1	3	452.238	3.944	3	0		JHAFHM
CCCCc1nc(-c2nccc[n+]2[O-])cn1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013742408	562987473	/nfs/dbraw/zinc/98/74/73/562987473.db2.gz	XKQJAEFNEJGROZ-UHFFFAOYSA-N	-1	3	452.522	3.817	1	0		JHAFHM
CCCCc1nc(-c2nccc[n+]2[O-])cn1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013742408	562987475	/nfs/dbraw/zinc/98/74/75/562987475.db2.gz	XKQJAEFNEJGROZ-UHFFFAOYSA-N	-1	3	452.522	3.817	1	0		JHAFHM
COc1ccc([C@@H]2[C@@H](C(=O)[O-])[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)CC(C)(C)C)cc1	ZINC000013746929	562988212	/nfs/dbraw/zinc/98/82/12/562988212.db2.gz	HKFUBVWJLXAVLN-KSNOWIBYSA-N	-1	3	482.577	3.770	1	0		JHAFHM
Cc1cc(C(=O)NC2CC2)cc2[n-]c(-c3c(=O)[nH]ccc3NC[C@@H](O)c3cccc(Cl)c3)nc21	ZINC000028703683	563075085	/nfs/dbraw/zinc/07/50/85/563075085.db2.gz	UHIYZXSEOHGEBS-HXUWFJFHSA-N	-1	3	477.952	3.918	1	0		JHAFHM
Cc1cc(C(=O)NC2CC2)cc2nc(-c3c(=O)[nH]ccc3NC[C@@H](O)c3cccc(Cl)c3)[n-]c21	ZINC000028703683	563075086	/nfs/dbraw/zinc/07/50/86/563075086.db2.gz	UHIYZXSEOHGEBS-HXUWFJFHSA-N	-1	3	477.952	3.918	1	0		JHAFHM
COc1cccc([C@H](CCc2ccccc2)[NH2+]C[C@H](O)Cc2ccc([O-])c([N-]S(C)(=O)=O)c2)c1	ZINC000028958138	563088649	/nfs/dbraw/zinc/08/86/49/563088649.db2.gz	YDMLHIJQHJTIRS-VWNXMTODSA-N	-1	3	484.618	3.639	1	0		JHAFHM
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)C)C(C)(C)c1c[nH]c2ccccc21	ZINC000040393839	563138552	/nfs/dbraw/zinc/13/85/52/563138552.db2.gz	STWMUTMEDIGCPZ-PUMSQASDSA-N	-1	3	498.668	3.688	1	0		JHAFHM
CCOc1cc(NC(C)=O)ccc1C(=O)[N-]N1C(=O)/C(=C/c2ccco2)N=C1c1ccccc1	ZINC000006040778	562936654	/nfs/dbraw/zinc/93/66/54/562936654.db2.gz	QBZGMWBJMARQDE-QNGOZBTKSA-N	-1	3	458.474	3.612	1	0		JHAFHM
COc1ccc([C@@H]2[C@@H](C(=O)[O-])[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)c2ccccc2)cc1	ZINC000013746934	562988285	/nfs/dbraw/zinc/98/82/85/562988285.db2.gz	WKTZAAHUSRCDRF-WDDWZANVSA-N	-1	3	488.540	3.928	1	0		JHAFHM
C[C@@H](C(=O)NC[C@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000014973320	563010027	/nfs/dbraw/zinc/01/00/27/563010027.db2.gz	LJHJNIOBCLQUIS-IEBWSBKVSA-N	-1	3	492.613	3.865	1	0		JHAFHM
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1cccc(F)c1	ZINC000028455850	563064149	/nfs/dbraw/zinc/06/41/49/563064149.db2.gz	FDMRKLWHVRDHQQ-ZYRIPLEJSA-N	-1	3	491.648	3.736	1	0		JHAFHM
O=c1[n-]c(=O)n([C@H]2C[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O2)cc1C(F)(F)F	ZINC000028770993	563079129	/nfs/dbraw/zinc/07/91/29/563079129.db2.gz	DWHJMEBVMRWJNK-PWRODBHTSA-N	-1	3	476.451	3.645	1	0		JHAFHM
CCCCCCOC(=O)CC[C@@H](NC(=O)c1nccc(OC)c1[O-])C(=O)OCCCCCC	ZINC000040763388	563148045	/nfs/dbraw/zinc/14/80/45/563148045.db2.gz	PJKULIBXFMKGDI-GOSISDBHSA-N	-1	3	466.575	3.921	1	0		JHAFHM
COc1cccc(C(=O)Nc2ccc3c(c2)[C@@H]([N-]S(=O)(=O)c2cccc(Cl)c2)[C@H](O)CC3)c1	ZINC000040876485	563152345	/nfs/dbraw/zinc/15/23/45/563152345.db2.gz	AIEGRAUDTYHBBY-DHIUTWEWSA-N	-1	3	486.977	3.928	1	0		JHAFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4ccc(Cl)cc4)cc3)NC(=O)[N-]C1=O)C2	ZINC000058591247	563208135	/nfs/dbraw/zinc/20/81/35/563208135.db2.gz	VVDYUPNLOYAPRT-VWLOTQADSA-N	-1	3	461.905	3.706	1	0		JHAFHM
CC1(C)C(=O)N(C2[C@@H]3CC4C[C@H]2CC(c2nnn[n-]2)(C4)C3)C[C@@H]1COc1ccc(C(F)(F)F)cn1	ZINC000036286269	581091442	/nfs/dbraw/zinc/09/14/42/581091442.db2.gz	JIPIIKUPMSVLEL-WBZSGIPQSA-N	-1	3	490.530	3.623	1	0		JHAFHM
CC1(C)C(=O)N(C2[C@@H]3CC4C[C@H]2CC(c2nn[n-]n2)(C4)C3)C[C@@H]1COc1ccc(C(F)(F)F)cn1	ZINC000036286269	581091443	/nfs/dbraw/zinc/09/14/43/581091443.db2.gz	JIPIIKUPMSVLEL-WBZSGIPQSA-N	-1	3	490.530	3.623	1	0		JHAFHM
COc1ccc(-c2ccc3c(c2)CN(C(=O)[C@H](N)Cc2c(C)cc(O)cc2C)[C@H](C(=O)[O-])C3)cc1	ZINC000003982719	562931490	/nfs/dbraw/zinc/93/14/90/562931490.db2.gz	CGEAURAKLLDRQE-FTJBHMTQSA-N	-1	3	474.557	3.593	1	0		JHAFHM
COc1ccc(NC(=O)[N-]c2nc3nn(C)c(SC)c3c3nc(-c4ccco4)nn32)cc1	ZINC000013494000	562970435	/nfs/dbraw/zinc/97/04/35/562970435.db2.gz	GJFVCSIWUJNFMJ-UHFFFAOYSA-N	-1	3	450.484	3.646	1	0		JHAFHM
O=C(CCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(CCC2CCCCC2)CC1	ZINC000013725860	562984796	/nfs/dbraw/zinc/98/47/96/562984796.db2.gz	OOCGWSZDANISNS-UHFFFAOYSA-N	-1	3	465.598	3.678	1	0		JHAFHM
CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncccc1NS(C)(=O)=O	ZINC000013832863	563000174	/nfs/dbraw/zinc/00/01/74/563000174.db2.gz	VSMVTWJLIXGKTO-UHFFFAOYSA-N	-1	3	463.567	3.717	1	0		JHAFHM
CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncccc1NS(C)(=O)=O	ZINC000013832863	563000175	/nfs/dbraw/zinc/00/01/75/563000175.db2.gz	VSMVTWJLIXGKTO-UHFFFAOYSA-N	-1	3	463.567	3.717	1	0		JHAFHM
CC1(C)CCc2cc(S(=O)(=O)[N-]c3ccc4c(c3)CCN(Cc3cc[nH]n3)CC4)ccc2O1	ZINC000049000334	563196997	/nfs/dbraw/zinc/19/69/97/563196997.db2.gz	LETHZUWMSLKXIX-UHFFFAOYSA-N	-1	3	466.607	3.915	1	0		JHAFHM
COc1cc(OC)cc(-c2cn(-c3ccc([O-])c(C(=O)NCCc4ccc(F)cc4)c3)nn2)c1	ZINC000053226687	563205236	/nfs/dbraw/zinc/20/52/36/563205236.db2.gz	WZUAFLQTKDBOLI-UHFFFAOYSA-N	-1	3	462.481	3.769	1	0		JHAFHM
CCCCc1nn(CC(=O)OC(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000001555166	562921453	/nfs/dbraw/zinc/92/14/53/562921453.db2.gz	RCYCINKURMNXAA-UHFFFAOYSA-N	-1	3	489.580	3.625	1	0		JHAFHM
CCCCc1nn(CC(=O)OC(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000001555166	562921454	/nfs/dbraw/zinc/92/14/54/562921454.db2.gz	RCYCINKURMNXAA-UHFFFAOYSA-N	-1	3	489.580	3.625	1	0		JHAFHM
O=CN([O-])[C@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)[C@H]1CCCO1	ZINC000013471949	562965660	/nfs/dbraw/zinc/96/56/60/562965660.db2.gz	QYMSAHRHXPUNSA-RTBURBONSA-N	-1	3	475.441	3.546	1	0		JHAFHM
CCCCN(CC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1	ZINC000013746938	562988248	/nfs/dbraw/zinc/98/82/48/562988248.db2.gz	XOKJLPGPMYIOAH-OUIFVKKZSA-N	-1	3	482.577	3.914	1	0		JHAFHM
CCCCc1nn(CC(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013832676	562999844	/nfs/dbraw/zinc/99/98/44/562999844.db2.gz	JISRJBOVRKWXKT-UHFFFAOYSA-N	-1	3	457.460	3.845	1	0		JHAFHM
CCCCc1nn(CC(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013832676	562999845	/nfs/dbraw/zinc/99/98/45/562999845.db2.gz	JISRJBOVRKWXKT-UHFFFAOYSA-N	-1	3	457.460	3.845	1	0		JHAFHM
O=c1nc2[nH]c3ccc(OCCCCc4nnnn4C4CCN(Cc5ccccc5)CC4)cc3cc-2[n-]1	ZINC000013833431	563000449	/nfs/dbraw/zinc/00/04/49/563000449.db2.gz	GEHYTZLPTLHWRZ-UHFFFAOYSA-N	-1	3	498.591	3.630	1	0		JHAFHM
COc1ccc(-c2ccc3c(c2)CN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)[C@H](C(=O)[O-])C3)cc1	ZINC000013915093	563004669	/nfs/dbraw/zinc/00/46/69/563004669.db2.gz	CGEAURAKLLDRQE-UIOOFZCWSA-N	-1	3	474.557	3.593	1	0		JHAFHM
CC(=O)Oc1cc2c(cc1C)O[C@](C)(COc1ccc(Cc3sc(N)nc3[O-])cc1)CC2	ZINC000027427657	563044062	/nfs/dbraw/zinc/04/40/62/563044062.db2.gz	KSJXUAQYPZFHNB-QPPBQGQZSA-N	-1	3	454.548	3.582	1	0		JHAFHM
Cc1cccc(Cl)c1NC(=O)c1cnc([N-]c2cc(NCCN3CCOCC3)ncn2)s1	ZINC000028386110	563063291	/nfs/dbraw/zinc/06/32/91/563063291.db2.gz	GROXMMDEKZLOIW-UHFFFAOYSA-N	-1	3	473.990	3.635	1	0		JHAFHM
CS(=O)(=O)N1CC2(CCN(C(=O)[N-]c3cc(-c4ccccc4)no3)CC2)c2ccccc21	ZINC000045288730	563184544	/nfs/dbraw/zinc/18/45/44/563184544.db2.gz	PKZMOUHZNIOZFX-UHFFFAOYSA-N	-1	3	452.536	3.687	1	0		JHAFHM
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2cc(-c3ccc(F)cc3)ccc2C[C@H]1C(=O)[O-]	ZINC000003982718	562931550	/nfs/dbraw/zinc/93/15/50/562931550.db2.gz	ZHBMQILIPHSQJF-DQEYMECFSA-N	-1	3	462.521	3.723	1	0		JHAFHM
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C[C@@H](C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	ZINC000013583077	562976075	/nfs/dbraw/zinc/97/60/75/562976075.db2.gz	YNJHSSRWLNKKML-ZHHKINOHSA-N	-1	3	475.674	3.677	1	0		JHAFHM
O=CN([O-])[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)[C@@H]1CCCO1	ZINC000026386990	563027100	/nfs/dbraw/zinc/02/71/00/563027100.db2.gz	QYMSAHRHXPUNSA-OALUTQOASA-N	-1	3	475.441	3.546	1	0		JHAFHM
CC(C)CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Nc2ccc(-c3nnn[n-]3)cc2)C1=O	ZINC000027852675	563051998	/nfs/dbraw/zinc/05/19/98/563051998.db2.gz	GNIGUBCZEVSNOM-RUZDIDTESA-N	-1	3	494.559	3.855	1	0		JHAFHM
CC(C)CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1=O	ZINC000027852675	563051999	/nfs/dbraw/zinc/05/19/99/563051999.db2.gz	GNIGUBCZEVSNOM-RUZDIDTESA-N	-1	3	494.559	3.855	1	0		JHAFHM
Cc1c(C(=O)[O-])cn2ncc(CNS(C)(=O)=O)c(Nc3ccc(Oc4ccccc4)cc3)c12	ZINC000028569433	563070401	/nfs/dbraw/zinc/07/04/01/563070401.db2.gz	PRQOOHLGNBJODG-UHFFFAOYSA-N	-1	3	466.519	3.926	1	0		JHAFHM
Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2cc(-c3ccc(F)cc3)ccc2C[C@H]1C(=O)[O-]	ZINC000029410794	563103162	/nfs/dbraw/zinc/10/31/62/563103162.db2.gz	ZHBMQILIPHSQJF-RPBOFIJWSA-N	-1	3	462.521	3.723	1	0		JHAFHM
Cc1cc(-c2cnc([N-]c3cnc(CN4CCN(C)CC4)cn3)s2)nc(OC2CCCCC2)n1	ZINC000034804858	563116499	/nfs/dbraw/zinc/11/64/99/563116499.db2.gz	DLIDUXYWQPLFEM-UHFFFAOYSA-N	-1	3	480.642	3.901	1	0		JHAFHM
CCOc1cc(NC(C)=O)ccc1C(=O)[N-]N1C(=O)[C@H](Oc2ccccc2)[C@H]1c1ccccc1	ZINC000001660581	562922992	/nfs/dbraw/zinc/92/29/92/562922992.db2.gz	FKCLBTSAUSGPMX-DNQXCXABSA-N	-1	3	459.502	3.720	1	0		JHAFHM
O=C(NCc1ccccc1Cl)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21	ZINC000009692389	562956769	/nfs/dbraw/zinc/95/67/69/562956769.db2.gz	CDTGUERHUHJUFI-IBGZPJMESA-N	-1	3	487.006	3.551	1	0		JHAFHM
O=C(CCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(CC2CCCCCC2)CC1	ZINC000013725847	562984801	/nfs/dbraw/zinc/98/48/01/562984801.db2.gz	MHRIUPAJACZYAV-UHFFFAOYSA-N	-1	3	465.598	3.678	1	0		JHAFHM
O=C(Cc1ccc(OCc2ccc3ccccc3n2)cc1)NCc1ccc(-c2nnn[n-]2)cc1	ZINC000013804807	562995017	/nfs/dbraw/zinc/99/50/17/562995017.db2.gz	VUYVXGRLPPOJEX-UHFFFAOYSA-N	-1	3	450.502	3.853	1	0		JHAFHM
O=C(Cc1ccc(OCc2ccc3ccccc3n2)cc1)NCc1ccc(-c2nn[n-]n2)cc1	ZINC000013804807	562995019	/nfs/dbraw/zinc/99/50/19/562995019.db2.gz	VUYVXGRLPPOJEX-UHFFFAOYSA-N	-1	3	450.502	3.853	1	0		JHAFHM
CCCCc1nn([C@@H](C(=O)OC)C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013832688	562999987	/nfs/dbraw/zinc/99/99/87/562999987.db2.gz	IXFBVYXKLIHYTD-HSZRJFAPSA-N	-1	3	489.580	3.653	1	0		JHAFHM
CCCCc1nn([C@@H](C(=O)OC)C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013832688	562999988	/nfs/dbraw/zinc/99/99/88/562999988.db2.gz	IXFBVYXKLIHYTD-HSZRJFAPSA-N	-1	3	489.580	3.653	1	0		JHAFHM
Cc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)cc1C	ZINC000026825862	563035995	/nfs/dbraw/zinc/03/59/95/563035995.db2.gz	CGQZKFYVAINFRN-RDGATRHJSA-N	-1	3	454.592	3.988	1	0		JHAFHM
CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1cccc(C)c1	ZINC000028397031	563063904	/nfs/dbraw/zinc/06/39/04/563063904.db2.gz	OKMXNGZOJRNBHV-TVNLHAPGSA-N	-1	3	487.685	3.905	1	0		JHAFHM
O=C(N1CCCC1)N1CC[C@H](C[N-]S(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)C1	ZINC000028956103	563088325	/nfs/dbraw/zinc/08/83/25/563088325.db2.gz	QVLLDGXZULDJFZ-CYBMUJFWSA-N	-1	3	460.046	3.946	1	0		JHAFHM
Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2cc(-c3ccsc3)ccc2C[C@H]1C(=O)[O-]	ZINC000029463775	563103967	/nfs/dbraw/zinc/10/39/67/563103967.db2.gz	XJUFWAWETNPMLY-PKTZIBPZSA-N	-1	3	450.560	3.645	1	0		JHAFHM
[O-]c1ccccc1-c1nc2c(cnn2C2CCN(Cc3ccccc3)CC2)c(N2CCOCC2)n1	ZINC000045287163	563184237	/nfs/dbraw/zinc/18/42/37/563184237.db2.gz	MATKXKBQRWTLGT-UHFFFAOYSA-N	-1	3	470.577	3.873	1	0		JHAFHM
C[C@@H]([C@@H](CCCCc1ccccc1)C(=O)N[C@H](C(=O)Nc1cccnc1)C(C)(C)C)N([O-])C=O	ZINC000045334959	563189756	/nfs/dbraw/zinc/18/97/56/563189756.db2.gz	KFULGTLHROQOPP-WWPVKYPJSA-N	-1	3	468.598	3.816	1	0		JHAFHM
NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(c3c([O-])ccc4ccccc43)=NO2)cc1	ZINC000013489881	562968910	/nfs/dbraw/zinc/96/89/10/562968910.db2.gz	IPWQJBCDVFRYKT-HSZRJFAPSA-N	-1	3	487.537	3.992	1	0		JHAFHM
CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	ZINC000013582969	562975937	/nfs/dbraw/zinc/97/59/37/562975937.db2.gz	CNTMOLDWXSVYKD-SMYVEXNCSA-N	-1	3	473.658	3.597	1	0		JHAFHM
CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[n-]c1C(=O)Nc1cccc(Cl)c1	ZINC000013657462	562982040	/nfs/dbraw/zinc/98/20/40/562982040.db2.gz	JRKNUVBODBHDOK-SFHVURJKSA-N	-1	3	468.941	3.998	3	0		JHAFHM
CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[n-]cnc1C(=O)Nc1cccc(Cl)c1	ZINC000013657462	562982042	/nfs/dbraw/zinc/98/20/42/562982042.db2.gz	JRKNUVBODBHDOK-SFHVURJKSA-N	-1	3	468.941	3.998	3	0		JHAFHM
CCCn1c2cc(-c3ccc(OCC(=O)Nc4cc(F)ccc4[O-])cc3)[nH]c2c(=O)n(CCC)c1=O	ZINC000013678760	562983824	/nfs/dbraw/zinc/98/38/24/562983824.db2.gz	AOZWSASISZECAS-UHFFFAOYSA-N	-1	3	494.523	3.841	1	0		JHAFHM
COc1ccc([C@H](CCc2ccccc2)[NH2+]C[C@H](O)Cc2ccc([O-])c([N-]S(C)(=O)=O)c2)cc1	ZINC000028958129	563088629	/nfs/dbraw/zinc/08/86/29/563088629.db2.gz	YIIOYETUELEIHW-VWNXMTODSA-N	-1	3	484.618	3.639	1	0		JHAFHM
CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C)[C@H](CCC(F)(F)F)N([O-])C=O	ZINC000045191321	563175828	/nfs/dbraw/zinc/17/58/28/563175828.db2.gz	AEKNBCMIGYIOGB-QLFBSQMISA-N	-1	3	480.553	3.834	1	0		JHAFHM
COc1ccc(CN(Cc2ccc(-c3nnn[n-]3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000049090058	563202114	/nfs/dbraw/zinc/20/21/14/563202114.db2.gz	FBAYADNKOSZSNU-UHFFFAOYSA-N	-1	3	469.954	3.920	1	0		JHAFHM
COc1ccc(CN(Cc2ccc(-c3nn[n-]n3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000049090058	563202115	/nfs/dbraw/zinc/20/21/15/563202115.db2.gz	FBAYADNKOSZSNU-UHFFFAOYSA-N	-1	3	469.954	3.920	1	0		JHAFHM
O=CN([O-])[C@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)[C@@H]1CCCO1	ZINC000026386994	563027081	/nfs/dbraw/zinc/02/70/81/563027081.db2.gz	QYMSAHRHXPUNSA-MOPGFXCFSA-N	-1	3	475.441	3.546	1	0		JHAFHM
Cc1ccc([C@H](Cc2ccccc2)[NH2+]C[C@@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)cc1C	ZINC000026825858	563035958	/nfs/dbraw/zinc/03/59/58/563035958.db2.gz	CGQZKFYVAINFRN-WIOPSUGQSA-N	-1	3	454.592	3.988	1	0		JHAFHM
CCOC(=O)/C=C1\[C@H]2CC=CC[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000027201079	563041334	/nfs/dbraw/zinc/04/13/34/563041334.db2.gz	KAPPETJSQKFLTM-VLKXPGFESA-N	-1	3	455.518	3.905	1	0		JHAFHM
CCOC(=O)/C=C1\[C@H]2CC=CC[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000027201079	563041335	/nfs/dbraw/zinc/04/13/35/563041335.db2.gz	KAPPETJSQKFLTM-VLKXPGFESA-N	-1	3	455.518	3.905	1	0		JHAFHM
CN1CC(C)(C)N=C1c1cccc(Oc2cc(C(=O)[O-])cc(Oc3cc(C(N)=[NH2+])ccc3[O-])n2)c1	ZINC000027651125	563048605	/nfs/dbraw/zinc/04/86/05/563048605.db2.gz	DWEUOWIWIHHWBR-UHFFFAOYSA-N	-1	3	475.505	3.825	1	0		JHAFHM
Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCCC[C@@]34NC(=O)[N-]C4=O)cc2)c2ccccc2n1	ZINC000028898218	563085854	/nfs/dbraw/zinc/08/58/54/563085854.db2.gz	UTQFFMUHRGYGFM-YIXXDRMTSA-N	-1	3	472.545	3.763	1	0		JHAFHM
O=S(=O)(c1c2cc(Br)ccc2[nH]c1-c1nc2c(cccc2[O-])[nH]1)N1CCCC1	ZINC000029039022	563091127	/nfs/dbraw/zinc/09/11/27/563091127.db2.gz	AKQJAKTZIZQDKG-UHFFFAOYSA-N	-1	3	461.341	3.964	1	0		JHAFHM
COc1cc2c(cc1OC)-c1c(OC)c([O-])c(I)c3c1[C@H](C2)N(C)CC3	ZINC000029041654	563091717	/nfs/dbraw/zinc/09/17/17/563091717.db2.gz	BJVUGLIHJZKICR-ZDUSSCGKSA-N	-1	3	467.303	3.775	1	0		JHAFHM
O=C1Nc2cc(C(F)(F)F)ccc2[C@@]1(O)c1cc(Cl)cc(I)c1[O-]	ZINC000029243849	563099435	/nfs/dbraw/zinc/09/94/35/563099435.db2.gz	RRBKEGBAXMLERP-CQSZACIVSA-N	-1	3	469.584	3.857	1	0		JHAFHM
CCCCCOc1ccc(-c2ccc(OC[C@H](CN3C(=O)NC(C)(C)C3=O)N([O-])C=O)cc2)cc1	ZINC000029330384	563100551	/nfs/dbraw/zinc/10/05/51/563100551.db2.gz	FQCGONNCIXUVIT-NRFANRHFSA-N	-1	3	483.565	3.848	1	0		JHAFHM
CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncnc2c1[nH]c(=O)n2C	ZINC000029479038	563105112	/nfs/dbraw/zinc/10/51/12/563105112.db2.gz	UYWCGRLVLYRPMH-UHFFFAOYSA-N	-1	3	455.526	3.723	1	0		JHAFHM
CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncnc2c1[nH]c(=O)n2C	ZINC000029479038	563105113	/nfs/dbraw/zinc/10/51/13/563105113.db2.gz	UYWCGRLVLYRPMH-UHFFFAOYSA-N	-1	3	455.526	3.723	1	0		JHAFHM
COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(=O)c-3c([O-])c2Br)cc1N	ZINC000040972707	563161410	/nfs/dbraw/zinc/16/14/10/563161410.db2.gz	ZPAHORTXLHKZNS-UHFFFAOYSA-N	-1	3	452.257	3.545	1	0		JHAFHM
COc1ccc(-c2oc3c(OC)c(OC)c(OC)c([O-])c3c(=O)c2Br)cc1N	ZINC000040972707	563161411	/nfs/dbraw/zinc/16/14/11/563161411.db2.gz	ZPAHORTXLHKZNS-UHFFFAOYSA-N	-1	3	452.257	3.545	1	0		JHAFHM
C[C@@H]1NCCn2cc(-c3nc4c(cc3F)C(=O)[C@H](C(=O)[O-])CN4c3ccc(F)cc3F)cc21	ZINC000045288910	563184548	/nfs/dbraw/zinc/18/45/48/563184548.db2.gz	HMVSWAMXNUMRIZ-XHDPSFHLSA-N	-1	3	456.424	3.667	1	0		JHAFHM
CCc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)[N-]Cc2ccc3c(c2)OCO3)c1	ZINC000003022701	194209567	/nfs/dbraw/zinc/20/95/67/194209567.db2.gz	RQRZYYUNVLPROM-UHFFFAOYSA-N	-1	3	456.495	3.848	1	0		JHAFHM
COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3F)cc2)N(C)C)cc1	ZINC000013009017	562961172	/nfs/dbraw/zinc/96/11/72/562961172.db2.gz	HIMPFNJJIHUKMF-QHCPKHFHSA-N	-1	3	471.554	3.668	3	0		JHAFHM
C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(-c4ccc(F)cc4F)c3c2Cl)CCN1	ZINC000027524541	563045396	/nfs/dbraw/zinc/04/53/96/563045396.db2.gz	DFXDTKAGLNGXSC-SNVBAGLBSA-N	-1	3	451.832	3.558	1	0		JHAFHM
CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccc(C)cc1	ZINC000028398155	563063992	/nfs/dbraw/zinc/06/39/92/563063992.db2.gz	MZKIGZARWITZSX-TVNLHAPGSA-N	-1	3	487.685	3.905	1	0		JHAFHM
[O-]c1ccc(/C=C/c2cnc(OCCOCCOCCF)c(I)c2)cc1	ZINC000028644534	563073144	/nfs/dbraw/zinc/07/31/44/563073144.db2.gz	LZDGOLGBOOPIBJ-OWOJBTEDSA-N	-1	3	473.282	3.944	1	0		JHAFHM
CCNC(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)[N-]C6=O)CCC5)cs1	ZINC000028897198	563085804	/nfs/dbraw/zinc/08/58/04/563085804.db2.gz	LTLKWTKZXNWTSO-UHFFFAOYSA-N	-1	3	459.531	3.636	1	0		JHAFHM
S=c1[n-]c2n[nH]c(Cc3nn4c(COc5ccc(Cl)cc5)nnc4s3)c2c(=S)[nH]1	ZINC000033917586	563111338	/nfs/dbraw/zinc/11/13/38/563111338.db2.gz	XRSQDHGAKCVALI-UHFFFAOYSA-N	-1	3	462.973	3.627	1	0		JHAFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4cc(-c5ccccc5)no4)cc3)NC(=O)[N-]C1=O)C2	ZINC000058590673	563208103	/nfs/dbraw/zinc/20/81/03/563208103.db2.gz	NVWXOYMJYWFJGW-NDEPHWFRSA-N	-1	3	494.507	3.708	1	0		JHAFHM
C[NH2+]Cc1cccc(Cc2cc(-c3oc4cc([O-])cc(OCCCO)c4c(=O)c3O)ccc2[O-])c1	ZINC000085569445	291510132	/nfs/dbraw/zinc/51/01/32/291510132.db2.gz	ZFMKFIHANJISMS-UHFFFAOYSA-N	-1	3	477.513	3.648	1	0	biogenic,in-vitro	JHAFHM
O=C(Cc1ccc(F)cc1)N1CCC(c2nc3c(nnn3Cc3ccc(Cl)cc3)c(=O)[n-]2)CC1	ZINC000008612506	562947929	/nfs/dbraw/zinc/94/79/29/562947929.db2.gz	WVHIEKFWXHLROF-UHFFFAOYSA-N	-1	3	480.931	3.716	1	0		JHAFHM
O=C(NCc1ccccc1Cl)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21	ZINC000009692390	562956758	/nfs/dbraw/zinc/95/67/58/562956758.db2.gz	CDTGUERHUHJUFI-LJQANCHMSA-N	-1	3	487.006	3.551	1	0		JHAFHM
CCCN(C)C(=O)CN1C[C@H](c2ccc3c(c2)CCC3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1	ZINC000013760907	562989694	/nfs/dbraw/zinc/98/96/94/562989694.db2.gz	LBWOFPWPPZDWOB-ARMFNRFLSA-N	-1	3	450.579	3.894	1	0		JHAFHM
COc1cc(Br)c(OC)c(C(=O)NC[C@H]2CCCN2Cc2ccc(F)cc2)c1[O-]	ZINC000013820619	562997456	/nfs/dbraw/zinc/99/74/56/562997456.db2.gz	GANLYZUTVYDAQW-OAHLLOKOSA-N	-1	3	467.335	3.705	1	0		JHAFHM
C[C@H](C(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000014973315	563010018	/nfs/dbraw/zinc/01/00/18/563010018.db2.gz	LJHJNIOBCLQUIS-HKUYNNGSSA-N	-1	3	492.613	3.865	1	0		JHAFHM
CCCc1cc(=O)n(Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000026173820	563023415	/nfs/dbraw/zinc/02/34/15/563023415.db2.gz	BRSOKSKSAXCWLH-UHFFFAOYSA-N	-1	3	478.556	3.906	1	0		JHAFHM
CCCc1cc(=O)n(Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000026173820	563023416	/nfs/dbraw/zinc/02/34/16/563023416.db2.gz	BRSOKSKSAXCWLH-UHFFFAOYSA-N	-1	3	478.556	3.906	1	0		JHAFHM
COc1ccc(-c2nn(-c3ccccc3)cc2[C@]2(OC)Oc3ccccc3C(=O)[C@@]2([O-])OC)cc1	ZINC000040423570	563142418	/nfs/dbraw/zinc/14/24/18/563142418.db2.gz	HZQBBOCKFPBXER-SXOMAYOGSA-N	-1	3	472.497	3.957	1	0		JHAFHM
CN[C@H](C(=O)N[C@@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	ZINC000013582972	562975968	/nfs/dbraw/zinc/97/59/68/562975968.db2.gz	CNTMOLDWXSVYKD-TYOFZRJGSA-N	-1	3	473.658	3.597	1	0		JHAFHM
CCCN(CCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1	ZINC000013746948	562988196	/nfs/dbraw/zinc/98/81/96/562988196.db2.gz	AEDZVHIKLJEHDR-OUIFVKKZSA-N	-1	3	482.577	3.914	1	0		JHAFHM
COc1ccccc1N1CCN(CCSc2nc3sc4c(c3c(=O)[n-]2)CCCC4)CC1	ZINC000013761022	562989665	/nfs/dbraw/zinc/98/96/65/562989665.db2.gz	WJRALOSJXSFZEX-UHFFFAOYSA-N	-1	3	456.637	3.786	1	0		JHAFHM
CC(=O)Oc1cc2c(cc1C)O[C@@](C)(COc1ccc(Cc3sc(N)nc3[O-])cc1)CC2	ZINC000027427652	563044023	/nfs/dbraw/zinc/04/40/23/563044023.db2.gz	KSJXUAQYPZFHNB-XUZZJYLKSA-N	-1	3	454.548	3.582	1	0		JHAFHM
CCCCNC(=O)Nc1ccc(-c2nnc(=O)n3c(Br)c(Br)[n-]c23)cc1	ZINC000028013744	563055022	/nfs/dbraw/zinc/05/50/22/563055022.db2.gz	JOZUUTKHWHAECC-UHFFFAOYSA-N	-1	3	484.152	3.944	1	0		JHAFHM
COc1ccc(Cc2noc([N-]C(=O)c3noc4c3C[C@@H](C(C)(C)C)CC4)c2C(N)=O)cc1	ZINC000029054337	563093326	/nfs/dbraw/zinc/09/33/26/563093326.db2.gz	RFPFQVUGBKWZBW-AWEZNQCLSA-N	-1	3	452.511	3.764	1	0		JHAFHM
O=C([N-]c1nc2nn(CCOCc3ccccc3)cc2c2nc(-c3ccco3)nn21)Nc1ccncc1	ZINC000034800796	563115385	/nfs/dbraw/zinc/11/53/85/563115385.db2.gz	KEOFEPBQPNRHDK-UHFFFAOYSA-N	-1	3	495.503	3.990	1	0		JHAFHM
COc1ccc(-c2nn(-c3ccccc3)cc2[C@@]2(OC)Oc3ccccc3C(=O)[C@@]2([O-])OC)cc1	ZINC000040423569	563142455	/nfs/dbraw/zinc/14/24/55/563142455.db2.gz	HZQBBOCKFPBXER-KAYWLYCHSA-N	-1	3	472.497	3.957	1	0		JHAFHM
CSCC[C@H](NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1ccccc1C)C(=O)[O-]	ZINC000001550226	562921193	/nfs/dbraw/zinc/92/11/93/562921193.db2.gz	KULAYTGUTXCHSV-QFIPXVFZSA-N	-1	3	452.580	3.611	1	0		JHAFHM
COC(=O)[C@@H]1CSCc2c([O-])cc(OC)c(C)c2C(=O)OCCCCCCCCC(=O)N1	ZINC000013559802	562975086	/nfs/dbraw/zinc/97/50/86/562975086.db2.gz	WYYFINXTLDGUMG-KRWDZBQOSA-N	-1	3	467.584	3.501	1	0		JHAFHM
CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CCc1ncco1	ZINC000013780908	562992106	/nfs/dbraw/zinc/99/21/06/562992106.db2.gz	DSGGUAOBWFVWOV-YZIHRLCOSA-N	-1	3	499.608	3.934	1	0		JHAFHM
O=CN([O-])[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)[C@H]1CCCO1	ZINC000026386998	563027056	/nfs/dbraw/zinc/02/70/56/563027056.db2.gz	QYMSAHRHXPUNSA-RBUKOAKNSA-N	-1	3	475.441	3.546	1	0		JHAFHM
O=S(=O)([N-]CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1Cl	ZINC000029125681	563094793	/nfs/dbraw/zinc/09/47/93/563094793.db2.gz	ZFOYDSHYVRGALN-UHFFFAOYSA-N	-1	3	461.386	3.785	1	0		JHAFHM
Nc1nc([N-][C@@H](c2ccc3ccccc3c2)C(F)(F)F)nc(-c2ccc(C[C@H]([NH3+])C(=O)[O-])cc2)n1	ZINC000045317175	563187508	/nfs/dbraw/zinc/18/75/08/563187508.db2.gz	PBPZTYJTIDVGLQ-OALUTQOASA-N	-1	3	482.466	3.944	1	0		JHAFHM