smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(S(=O)(=O)C2(C(=O)N[O-])CCN(Cc3ccc(-c4cccs4)cc3)CC2)cc1	ZINC000013521110	562970898	/nfs/dbraw/zinc/97/08/98/562970898.db2.gz	RHTOEITZKIINCY-UHFFFAOYSA-N	-1	3	486.615	3.738	1	30		JHEFHM
CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCc1ccccc1	ZINC000026376139	563026139	/nfs/dbraw/zinc/02/61/39/563026139.db2.gz	PJVJLPSYNZOOCE-JWQCQUIFSA-N	-1	3	475.589	3.741	1	30		JHEFHM
O=C(N[O-])C1(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)CCN(Cc2ccccc2)CC1	ZINC000013521077	562970822	/nfs/dbraw/zinc/97/08/22/562970822.db2.gz	ATFPFLNWBZIBTJ-UHFFFAOYSA-N	-1	3	480.586	3.580	1	30		JHEFHM
O=C(C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)N[O-]	ZINC000013558484	562974366	/nfs/dbraw/zinc/97/43/66/562974366.db2.gz	FCKWIYZMPDIGLV-FTJBHMTQSA-N	-1	3	493.648	3.945	1	30		JHEFHM
C[C@H](NS(=O)(=O)c1ccccc1)C(=O)[N-]C1=NN=C(c2ccc(Br)cc2)CS1	ZINC000013864133	563003783	/nfs/dbraw/zinc/00/37/83/563003783.db2.gz	WOIMZSMDPIJLFO-LBPRGKRZSA-N	-1	3	481.397	3.580	1	30		JHEFHM
CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncnc2c1nc(C#N)n2C	ZINC000029479024	563105078	/nfs/dbraw/zinc/10/50/78/563105078.db2.gz	WFIKXZYSDOKYJD-UHFFFAOYSA-N	-1	3	464.537	3.889	1	30		JHEFHM
CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncnc2c1nc(C#N)n2C	ZINC000029479024	563105079	/nfs/dbraw/zinc/10/50/79/563105079.db2.gz	WFIKXZYSDOKYJD-UHFFFAOYSA-N	-1	3	464.537	3.889	1	30		JHEFHM
O=C(CCCCC[C@H](NC(=O)CCCc1c[nH]c2ccccc12)C(=O)NCc1ccccc1)N[O-]	ZINC000040576177	563146537	/nfs/dbraw/zinc/14/65/37/563146537.db2.gz	SXIADZPOJMOYTK-DEOSSOPVSA-N	-1	3	478.593	3.748	1	30		JHEFHM
COC(=O)c1cc2c([n-]1)C(=O)C=C1N(C(=O)c3cc4cc(OC(F)(F)F)ccc4[nH]3)C[C@H]3C[C@@]213	ZINC000049781474	563203597	/nfs/dbraw/zinc/20/35/97/563203597.db2.gz	JFUBVSYZIMIEHF-RKFFSXRUSA-N	-1	3	471.391	3.675	1	30		JHEFHM
N#CCCN(CCC#N)c1ccc(/C=C2\N=C(c3ccccc3)N([N-]C(=O)c3ccncc3)C2=O)cc1	ZINC000005582263	562934328	/nfs/dbraw/zinc/93/43/28/562934328.db2.gz	OGEIJDNTSQNVFB-QQTULTPQSA-N	-1	3	489.539	3.690	1	30		JHEFHM
COc1ccc(S(=O)(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2cccs2)C(=O)N[O-])cc1	ZINC000013440854	562963124	/nfs/dbraw/zinc/96/31/24/562963124.db2.gz	XVCQBYQVHIJXHI-HXUWFJFHSA-N	-1	3	480.995	3.718	1	30		JHEFHM
O=C([N-]O)c1c(Cl)cccc1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1	ZINC000026566829	563029601	/nfs/dbraw/zinc/02/96/01/563029601.db2.gz	LGSJACYKGMNZKT-UHFFFAOYSA-N	-1	3	478.876	3.710	1	30		JHEFHM
O=C(N[O-])[C@H](CCCc1ccccc1)CS(=O)(=O)c1ccc([C@H](O)c2ccccc2)cc1	ZINC000029246374	563099507	/nfs/dbraw/zinc/09/95/07/563099507.db2.gz	SCDTVKKBOXTTSJ-ISKFKSNPSA-N	-1	3	453.560	3.687	1	30		JHEFHM
O=C(N[O-])[C@H]1C[C@@]12C[C@H](c1ccc(OCc3cc(-c4cccnc4)nc4ccccc34)cc1)NC2=O	ZINC000040860879	563150000	/nfs/dbraw/zinc/15/00/00/563150000.db2.gz	YJHJPUUREORSTQ-WSOLHVCVSA-N	-1	3	480.524	3.949	1	30		JHEFHM
COc1cc(C(N=Nc2ccccc2)c2nc(-c3ccccc3)n[n-]c2=O)cc(OC)c1OC	ZINC000040917930	563156019	/nfs/dbraw/zinc/15/60/19/563156019.db2.gz	CKYBLZWVRMLWLA-SGWCAAJKSA-N	-1	3	457.490	3.722	1	30		JHEFHM
COc1cc(-n2cc(-c3cccc(NC(=O)CCCCCCC(=O)N[O-])c3)nn2)ccc1F	ZINC000049048834	563199722	/nfs/dbraw/zinc/19/97/22/563199722.db2.gz	MAMVMWHNRXWFPT-UHFFFAOYSA-N	-1	3	455.490	3.867	1	30		JHEFHM
CC[C@@H](C)N(CC(=O)N(CC(=O)N[O-])C(C)C)C(=O)Nc1ccc(Oc2ccccc2)cc1	ZINC000026674192	563033482	/nfs/dbraw/zinc/03/34/82/563033482.db2.gz	HMBQNWFTVVKUNW-GOSISDBHSA-N	-1	3	456.543	3.854	1	30		JHEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)N[O-])C(C)(C)C	ZINC000027650226	563048520	/nfs/dbraw/zinc/04/85/20/563048520.db2.gz	FHLVTPHOAMUXFU-ZJSXRUAMSA-N	-1	3	467.610	3.773	1	30		JHEFHM
COc1cc(OC)c(C2CCN(C)CC2)c([O-])c1C(=O)/C=C/c1ccc(N2CCN(C)CC2)cc1	ZINC000028871248	563084240	/nfs/dbraw/zinc/08/42/40/563084240.db2.gz	GIVFTQYSXIXOCU-JXMROGBWSA-N	-1	3	479.621	3.867	1	30		JHEFHM
Cc1ccc(Oc2ccc(N(C[C@H](Nc3ccc(F)cc3)C(=O)N[O-])S(C)(=O)=O)cc2)cc1	ZINC000029039762	563091192	/nfs/dbraw/zinc/09/11/92/563091192.db2.gz	OOMMMKWDYHOZLE-QFIPXVFZSA-N	-1	3	473.526	3.679	1	30		JHEFHM
CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)c(F)c2)C[C@@H]1C(=O)N[O-]	ZINC000040429306	563143370	/nfs/dbraw/zinc/14/33/70/563143370.db2.gz	QORKFWILWPYIJT-CLOONOSVSA-N	-1	3	452.482	3.879	1	30		JHEFHM
COc1ccc(-c2n[n-]c(=O)c(C(N=Nc3ccccc3)c3cc(OC)c(OC)c(OC)c3)n2)cc1	ZINC000040915661	563155571	/nfs/dbraw/zinc/15/55/71/563155571.db2.gz	UFIQNMHVXZXUGE-QUPMIFSKSA-N	-1	3	487.516	3.731	1	30		JHEFHM
C[C@H](NS(=O)(=O)c1ccccc1)C(=O)[N-]C1=NN=C(c2ccc(C(F)(F)F)cc2)CS1	ZINC000013864136	563003773	/nfs/dbraw/zinc/00/37/73/563003773.db2.gz	MYFWCGILTGDUAM-LBPRGKRZSA-N	-1	3	470.498	3.836	1	30		JHEFHM
O=C(C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)N[O-]	ZINC000026651527	563032206	/nfs/dbraw/zinc/03/22/06/563032206.db2.gz	HADCYVFNVGINJC-RPBOFIJWSA-N	-1	3	479.621	3.555	1	30		JHEFHM
CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)[C@@H](C(=O)N[O-])C1CCCCC1	ZINC000028767991	563078836	/nfs/dbraw/zinc/07/88/36/563078836.db2.gz	AGGJZKIOHQRDLH-HLAWJBBLSA-N	-1	3	460.619	3.915	1	30		JHEFHM
CN(C)c1ccc(C(=O)N[C@@H](CCCCCC(=O)N[O-])C(=O)N[C@H]2CCCc3ccccc32)cc1	ZINC000035079649	563118968	/nfs/dbraw/zinc/11/89/68/563118968.db2.gz	NRSVCAWWQAENEE-ZEQRLZLVSA-N	-1	3	480.609	3.501	1	30		JHEFHM
O=C(N[O-])[C@H]1C[C@@]12C[C@H](c1ccc(OCc3cc(C(F)(F)F)nc4ccccc34)cc1)NC2=O	ZINC000040394335	563138704	/nfs/dbraw/zinc/13/87/04/563138704.db2.gz	GYOJLALGSGDHCD-LYHRCORUSA-N	-1	3	471.435	3.905	1	30		JHEFHM
NC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4cccnc4)nc4ccccc34)c(F)c2)C[C@@H]1C(=O)N[O-]	ZINC000040429807	563143456	/nfs/dbraw/zinc/14/34/56/563143456.db2.gz	YGDNTXRQOGWMGK-HRFSGMKKSA-N	-1	3	486.503	3.554	1	30		JHEFHM
O=C(N[O-])[C@H](CCn1nnc2ccccc2c1=O)COc1ccc(-c2ccc(Cl)cc2)cc1	ZINC000011688597	562957565	/nfs/dbraw/zinc/95/75/65/562957565.db2.gz	VGAPHGIXAQRVAL-GOSISDBHSA-N	-1	3	464.909	3.703	1	30		JHEFHM
CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[O-]	ZINC000026500174	563029050	/nfs/dbraw/zinc/02/90/50/563029050.db2.gz	OGRQZVBHNWOQPL-YFXJRYMSSA-N	-1	3	499.608	3.738	1	30		JHEFHM
O=C(C[C@@H](CCC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)N[O-]	ZINC000026666619	563033031	/nfs/dbraw/zinc/03/30/31/563033031.db2.gz	TVJSEKQPNALUQV-RPBOFIJWSA-N	-1	3	479.621	3.903	1	30		JHEFHM
C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)N[O-])C(C)(C)C)c1ccccc1	ZINC000027651585	563048735	/nfs/dbraw/zinc/04/87/35/563048735.db2.gz	XAHWTAYXASVGFG-BPUDTRNYSA-N	-1	3	467.610	3.929	1	30		JHEFHM
O=C(N[O-])[C@H]1C[C@@]12C[C@@H](c1ccc(OCc3cc(-c4ccncc4)nc4ccccc34)cc1)NC2=O	ZINC000040394837	563138889	/nfs/dbraw/zinc/13/88/89/563138889.db2.gz	HGLIGFILENTPME-MDQGVCTMSA-N	-1	3	480.524	3.949	1	30		JHEFHM
CCO[P@@](=O)(c1ccc(Oc2ccc(N)cc2)cc1)N1Cc2ccccc2C[C@@H]1C(=O)N[O-]	ZINC000013472496	562965924	/nfs/dbraw/zinc/96/59/24/562965924.db2.gz	BJNHISLNENZLDD-NHRFMIRVSA-N	-1	3	467.462	3.848	1	30		JHEFHM
CCO[P@](=O)(c1ccc(Oc2ccncc2)cc1)N1Cc2ccccc2C[C@@H]1C(=O)N[O-]	ZINC000028012883	563054928	/nfs/dbraw/zinc/05/49/28/563054928.db2.gz	IBUXWZOBVVWCHD-APYJYERMSA-N	-1	3	453.435	3.661	1	30		JHEFHM
CC(C)(F)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@@H]2C(=O)N[O-])cc1	ZINC000029038056	563090700	/nfs/dbraw/zinc/09/07/00/563090700.db2.gz	BEHWVPRIGLRXIG-LPOPLRKUSA-N	-1	3	494.567	3.852	1	30		JHEFHM
O=C(NCCCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N[O-])OCc1ccccc1	ZINC000040428714	563143178	/nfs/dbraw/zinc/14/31/78/563143178.db2.gz	FIAIOOXBOSIPBY-SFHVURJKSA-N	-1	3	468.337	3.694	1	30		JHEFHM
O=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21)N[O-]	ZINC000040764230	563148233	/nfs/dbraw/zinc/14/82/33/563148233.db2.gz	HMPROAPIMWAEBD-PKTZIBPZSA-N	-1	3	467.566	3.931	1	30		JHEFHM
COc1ccc2c(c1)c(/C=C1\Oc3cc([O-])cc(O)c3C1=O)c(C)n2CCCN1CCOCC1	ZINC000049113056	563202632	/nfs/dbraw/zinc/20/26/32/563202632.db2.gz	FWAOTUPZXQMHPH-IWIPYMOSSA-N	-1	3	464.518	3.708	1	30		JHEFHM
CS(=O)(=O)c1ccc(-c2cc(/C(CCCO[N+](=O)[O-])=N\[O-])nn2C2CCCCC2)cc1	ZINC000003948745	562930572	/nfs/dbraw/zinc/93/05/72/562930572.db2.gz	AVKOIRPKSWIMIP-PYCFMQQDSA-N	-1	3	450.517	3.626	1	30		JHEFHM
CC[C@H](C)[C@@H](Nc1cccc(Br)c1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N[O-]	ZINC000026501115	563029196	/nfs/dbraw/zinc/02/91/96/563029196.db2.gz	VRMDCFJXPVIGJZ-LVXYXVKQSA-N	-1	3	487.398	3.990	1	30		JHEFHM
COC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)N[O-])C(C)(C)C)c1ccccc1	ZINC000027637271	563047788	/nfs/dbraw/zinc/04/77/88/563047788.db2.gz	LYTGQQFBDSMLSD-VDKIKQQVSA-N	-1	3	497.636	3.556	1	30		JHEFHM
COC(=O)c1nc([C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C)[n-]c1-c1ccccc1	ZINC000029341870	563101110	/nfs/dbraw/zinc/10/11/10/563101110.db2.gz	NDOOKPHRXLOQEK-MSOLQXFVSA-N	-1	3	458.559	3.625	1	30		JHEFHM
COC(=O)c1[n-]c([C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C)nc1-c1ccccc1	ZINC000029341870	563101112	/nfs/dbraw/zinc/10/11/12/563101112.db2.gz	NDOOKPHRXLOQEK-MSOLQXFVSA-N	-1	3	458.559	3.625	1	30		JHEFHM
CN(C)c1ccc(C(=O)N[C@H](CCCCCC(=O)N[O-])C(=O)N[C@@H]2CCCc3ccccc32)cc1	ZINC000035079648	563118876	/nfs/dbraw/zinc/11/88/76/563118876.db2.gz	NRSVCAWWQAENEE-DNQXCXABSA-N	-1	3	480.609	3.501	1	30		JHEFHM
COc1ccc(N=NC(c2cc(OC)c(OC)c(OC)c2)c2nc(-c3ccccc3)n[n-]c2=O)cc1	ZINC000040917416	563155890	/nfs/dbraw/zinc/15/58/90/563155890.db2.gz	KHYORFHLATZHPX-QUPMIFSKSA-N	-1	3	487.516	3.731	1	30		JHEFHM
C[C@@H]1C/C=C/CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2cc([O-])cc(O)c2C(=O)O1	ZINC000043022613	563165117	/nfs/dbraw/zinc/16/51/17/563165117.db2.gz	VZVRACFMIZZMJB-SHWGKNIPSA-N	-1	3	456.539	3.867	1	30		JHEFHM
N#CC(=C([O-])C(=NNc1nc(=S)[nH]n1N)[C@@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000005722397	562934664	/nfs/dbraw/zinc/93/46/64/562934664.db2.gz	JGSXQIPIMRJNPJ-PZATZFLDSA-N	-1	3	485.360	3.539	1	30		JHEFHM
[N-]=[N+]=Nc1ccc(C(=O)OC[C@@H]2CNc3nc(N)[n-]c(=O)c3N2C(=O)c2ccc(N=[N+]=[N-])cc2)cc1	ZINC000013474437	562966739	/nfs/dbraw/zinc/96/67/39/562966739.db2.gz	XYTYIEUHGXUSDM-HNNXBMFYSA-N	-1	3	487.440	3.534	1	30		JHEFHM
COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2cccc(OC)c2)C(=O)N[O-])cc1	ZINC000013863994	563003721	/nfs/dbraw/zinc/00/37/21/563003721.db2.gz	ACXYSVKNGLLDLY-QFIPXVFZSA-N	-1	3	496.651	3.548	1	30		JHEFHM
O=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2ncccc2c1)N[O-]	ZINC000028898979	563085927	/nfs/dbraw/zinc/08/59/27/563085927.db2.gz	UQHOEZZMKKZSOR-QFIPXVFZSA-N	-1	3	464.522	3.924	1	30		JHEFHM
Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@@]4(CCCO4)C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1	ZINC000029038376	563090711	/nfs/dbraw/zinc/09/07/11/563090711.db2.gz	AZIJSGUGQIBFMD-CAKYRVLISA-N	-1	3	475.545	3.685	1	30		JHEFHM
Cc1cc(COc2ccc(C(=O)N[C@@H]3CC(F)(F)C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1	ZINC000029129380	563096708	/nfs/dbraw/zinc/09/67/08/563096708.db2.gz	CYLJDKJSOJVUOS-PZJWPPBQSA-N	-1	3	455.461	3.771	1	30		JHEFHM
O=C(N[O-])[C@H](CCCc1ccccc1)CS(=O)(=O)c1ccc([C@@H](O)c2ccccc2)cc1	ZINC000029246359	563099496	/nfs/dbraw/zinc/09/94/96/563099496.db2.gz	SCDTVKKBOXTTSJ-VWNXMTODSA-N	-1	3	453.560	3.687	1	30		JHEFHM
COc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CCSCc2ccccc2)C(=O)N[O-])cc1	ZINC000005494234	562934023	/nfs/dbraw/zinc/93/40/23/562934023.db2.gz	TWQZYQBXMVVVCY-OAQYLSRUSA-N	-1	3	466.625	3.539	1	30		JHEFHM
Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)N[O-])CCC3)cc2)c2ccccc2n1	ZINC000028382618	563063039	/nfs/dbraw/zinc/06/30/39/563063039.db2.gz	MCBALNMZVCCHAP-UHFFFAOYSA-N	-1	3	454.548	3.962	1	30		JHEFHM
N#CC(=C([O-])C(=NNc1nc(=S)[nH]n1N)[C@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000005722395	562934626	/nfs/dbraw/zinc/93/46/26/562934626.db2.gz	JGSXQIPIMRJNPJ-HCLDHDOJSA-N	-1	3	485.360	3.539	1	30		JHEFHM
CC[C@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2ccccc2[O-])c1C3	ZINC000029127403	563095603	/nfs/dbraw/zinc/09/56/03/563095603.db2.gz	PIAHQZUTUPZZHI-RJCFZKRGSA-N	-1	3	481.508	3.926	1	30		JHEFHM
CCOC(=O)C1=C(C)N(c2ccc(C)cc2)[C@@]2(O)C=CC(=O)C3=C([O-])c4ccccc4C(=O)[C@@]132	ZINC000031909669	563109154	/nfs/dbraw/zinc/10/91/54/563109154.db2.gz	GZHOJERTNOJLTQ-KAYWLYCHSA-N	-1	3	457.482	3.788	1	30		JHEFHM
O=C(N[O-])[C@H]1C[C@@]12C[C@@H](c1ccc(OCc3cc(C(F)(F)F)nc4ccccc34)cc1)NC2=O	ZINC000040394334	563138738	/nfs/dbraw/zinc/13/87/38/563138738.db2.gz	GYOJLALGSGDHCD-HFJQGTKSSA-N	-1	3	471.435	3.905	1	30		JHEFHM
C=C(C)[C@H](CCC(C)(C)O)Cc1c([O-])cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O	ZINC000013817006	562996589	/nfs/dbraw/zinc/99/65/89/562996589.db2.gz	YWHHRFNOJTVNBI-HVVPNVAPSA-N	-1	3	472.534	3.775	1	30		JHEFHM
Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)N[O-])CCCCN3C)cc2)c2ccccc2n1	ZINC000028380102	563062888	/nfs/dbraw/zinc/06/28/88/563062888.db2.gz	OOVNTYFKKPGWIY-SANMLTNESA-N	-1	3	497.617	3.646	1	30		JHEFHM
O=C(CCCCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)Nc1cccc2cccnc21)N[O-]	ZINC000028898942	563085915	/nfs/dbraw/zinc/08/59/15/563085915.db2.gz	HETZJVWRQHUFPY-QFIPXVFZSA-N	-1	3	485.544	3.976	1	30		JHEFHM
COc1cccc(N[C@@H](CN(c2ccc(Oc3ccc(C)cc3)cc2)S(C)(=O)=O)C(=O)N[O-])c1	ZINC000029039805	563091234	/nfs/dbraw/zinc/09/12/34/563091234.db2.gz	MXIFPAKFUUYAMN-QHCPKHFHSA-N	-1	3	485.562	3.548	1	30		JHEFHM
COc1ccccc1N=NC(c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)n[n-]c1=O	ZINC000040918428	563156281	/nfs/dbraw/zinc/15/62/81/563156281.db2.gz	UKQAGPJBEVTBKY-QUPMIFSKSA-N	-1	3	487.516	3.731	1	30		JHEFHM
CC(C)(C)OC(=O)N1Cc2cc(OCC(=O)N[O-])ccc2C[C@H]1C(=O)Nc1ccc(F)c(Cl)c1	ZINC000045355235	563192283	/nfs/dbraw/zinc/19/22/83/563192283.db2.gz	DWZZQYFDUPFNLC-IBGZPJMESA-N	-1	3	493.919	3.664	1	30		JHEFHM
CC(C)(C)C(=O)SCCO[P@](=O)(OC[C@H]1OC(C)(C)O[C@H]1C(=O)N[O-])Oc1ccccc1	ZINC000058592695	563208270	/nfs/dbraw/zinc/20/82/70/563208270.db2.gz	IHMRKEURULRPKF-ZBVVXIQFSA-N	-1	3	491.499	3.538	1	30		JHEFHM
COc1ccc(S(=O)(=O)N(Cc2cccc(C)c2F)[C@H](Cc2cccs2)C(=O)N[O-])cc1	ZINC000013440849	562963158	/nfs/dbraw/zinc/96/31/58/562963158.db2.gz	ULLSZJYSPJCCRV-HXUWFJFHSA-N	-1	3	478.567	3.512	1	30		JHEFHM
O=C(N[O-])[C@H]1Cc2c([nH]c3ccccc32)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1	ZINC000013797675	562993426	/nfs/dbraw/zinc/99/34/26/562993426.db2.gz	OREVCDGKIGJEIW-HSZRJFAPSA-N	-1	3	463.515	3.581	1	30		JHEFHM
Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)N[O-])CCCCN3C)cc2)c2ccccc2n1	ZINC000028380094	563062941	/nfs/dbraw/zinc/06/29/41/563062941.db2.gz	OOVNTYFKKPGWIY-AREMUKBSSA-N	-1	3	497.617	3.646	1	30		JHEFHM
Cc1cccc(S(=O)(=O)[N-]c2ccc(-c3ccc(-c4ccccc4)n3CC(=O)[N-]C(N)=[NH2+])cc2)c1	ZINC000029040204	563091411	/nfs/dbraw/zinc/09/14/11/563091411.db2.gz	XWZMJPBJIYSDOH-UHFFFAOYSA-N	-1	3	487.585	3.731	1	30		JHEFHM
O=C(N[O-])[C@H]1C[C@@]12C[C@H](c1ccc(OCc3cc(-c4ccncc4)nc4ccccc34)cc1)NC2=O	ZINC000040394838	563138939	/nfs/dbraw/zinc/13/89/39/563138939.db2.gz	HGLIGFILENTPME-WSOLHVCVSA-N	-1	3	480.524	3.949	1	30		JHEFHM
O=C(N[O-])C1(S(=O)(=O)c2ccc(N3CCC(c4ccccc4Cl)CC3)cc2)CCOCC1	ZINC000049047343	563199533	/nfs/dbraw/zinc/19/95/33/563199533.db2.gz	HQIAPHYTAVZNQW-UHFFFAOYSA-N	-1	3	478.998	3.552	1	30		JHEFHM
COc1ccc([P@](=O)(OCCc2ccccc2)N2Cc3ccccc3C[C@H]2C(=O)N[O-])cc1	ZINC000058537904	563206927	/nfs/dbraw/zinc/20/69/27/563206927.db2.gz	AIBDPCDNFOFGFS-RBBQXQBVSA-N	-1	3	466.474	3.705	1	30		JHEFHM
COc1ccc([P@@](=O)(OCCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)N[O-])cc1	ZINC000013438443	562962606	/nfs/dbraw/zinc/96/26/06/562962606.db2.gz	ZJYCLDORACELQK-AYLZSAKASA-N	-1	3	472.400	3.805	1	30		JHEFHM
C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)N[O-])C(C)(C)C)c1ccccc1	ZINC000027652130	563048725	/nfs/dbraw/zinc/04/87/25/563048725.db2.gz	XAHWTAYXASVGFG-ZFJSRUIDSA-N	-1	3	467.610	3.929	1	30		JHEFHM
CS(=O)(=O)[N-]c1ccc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)cc1	ZINC000028701786	563074403	/nfs/dbraw/zinc/07/44/03/563074403.db2.gz	CSYVKNCZXAFYBA-QGZVFWFLSA-N	-1	3	450.561	3.838	1	30		JHEFHM
CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@@H]2C(=O)N[O-])cc1	ZINC000029038045	563090587	/nfs/dbraw/zinc/09/05/87/563090587.db2.gz	JFELXNYVJCRVPT-ZVUIFXONSA-N	-1	3	476.577	3.771	1	30		JHEFHM
Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@]4(CCCO4)C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1	ZINC000029038378	563090816	/nfs/dbraw/zinc/09/08/16/563090816.db2.gz	AZIJSGUGQIBFMD-LLGBQNBKSA-N	-1	3	475.545	3.685	1	30		JHEFHM
C[C@@H]1CN(c2cc([N-]S(=O)(=O)c3ccc(-c4ccccn4)s3)ccc2C#N)C[C@H](C)N1	ZINC000029124779	563094501	/nfs/dbraw/zinc/09/45/01/563094501.db2.gz	MXMMTASZAKUZIC-IYBDPMFKSA-N	-1	3	453.593	3.669	1	30		JHEFHM
O=C(N[O-])[C@@H](CCCc1ccccc1)CS(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1	ZINC000029247718	563099517	/nfs/dbraw/zinc/09/95/17/563099517.db2.gz	SYAAEFMNVNGONW-QFIPXVFZSA-N	-1	3	451.544	3.836	1	30		JHEFHM
O=C(CCCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1cccc2cccnc21)N[O-]	ZINC000040584255	563146676	/nfs/dbraw/zinc/14/66/76/563146676.db2.gz	IYQNLKIVMPPKFV-NRFANRHFSA-N	-1	3	473.533	3.909	1	30		JHEFHM
C[C@@H]1N=C(c2ccccc2)c2cc(NC(=O)CCCCCCC(=O)N[O-])ccc2N(C)C1=O	ZINC000040937610	563158297	/nfs/dbraw/zinc/15/82/97/563158297.db2.gz	QQNTYTJEBSCCSJ-KRWDZBQOSA-N	-1	3	450.539	3.673	1	30		JHEFHM
C=C(C)c1cc2c([O-])c3c(=O)cc4c(c-3oc2c2c1[C@@](O)(C(=O)OC)CC2=O)C=CC(C)(C)O4	ZINC000013373211	562962125	/nfs/dbraw/zinc/96/21/25/562962125.db2.gz	ZYXATNOZMULVQS-AREMUKBSSA-N	-1	3	462.454	3.816	1	30		JHEFHM
C=C(C)c1cc2c(oc3c4c(cc([O-])c3c2=O)OC(C)(C)C=C4)c2c1[C@@](O)(C(=O)OC)CC2=O	ZINC000013373211	562962126	/nfs/dbraw/zinc/96/21/26/562962126.db2.gz	ZYXATNOZMULVQS-AREMUKBSSA-N	-1	3	462.454	3.816	1	30		JHEFHM
COc1ccc(S(=O)(=O)N(Cc2sc3scc(C)c3c2C)[C@H](C)C(=O)N[O-])cc1	ZINC000013440808	562963177	/nfs/dbraw/zinc/96/31/77/562963177.db2.gz	NFRVWANPGCGVPV-CYBMUJFWSA-N	-1	3	454.595	3.673	1	30		JHEFHM
[N-]=[N+]=Nc1ccc(C(=O)OC[C@H]2CNc3nc(N)[n-]c(=O)c3N2C(=O)c2ccc(N=[N+]=[N-])cc2)cc1	ZINC000013474438	562966732	/nfs/dbraw/zinc/96/67/32/562966732.db2.gz	XYTYIEUHGXUSDM-OAHLLOKOSA-N	-1	3	487.440	3.534	1	30		JHEFHM
CCN1CCC[C@H](C(=O)N[O-])[C@H]1C(=O)Nc1ccc(OCc2cc(C)nc3ccccc23)cc1	ZINC000013587731	562977248	/nfs/dbraw/zinc/97/72/48/562977248.db2.gz	ODDGTPKMNMBICU-UPVQGACJSA-N	-1	3	462.550	3.667	1	30		JHEFHM
CCOC(=O)N=C(NCc1ccc(C(C)(C)C)cc1)NCc1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000013672938	562982782	/nfs/dbraw/zinc/98/27/82/562982782.db2.gz	KNVCQGUNZBFZMC-UHFFFAOYSA-N	-1	3	478.590	3.887	1	30		JHEFHM
CCC(CC)Oc1ccc(S(=O)(=O)C2(C(=O)N[O-])CCN(Cc3ccccc3)CC2)cc1	ZINC000026472376	563028028	/nfs/dbraw/zinc/02/80/28/563028028.db2.gz	KHORRYDPPCADSY-UHFFFAOYSA-N	-1	3	460.596	3.568	1	30		JHEFHM
CC(C)N(CC(=O)N(CC(=O)N[O-])C(C)(C)C)C(=O)Nc1ccc(Oc2ccccc2)cc1	ZINC000026716402	563033668	/nfs/dbraw/zinc/03/36/68/563033668.db2.gz	ZNNSGWVSEZETLO-UHFFFAOYSA-N	-1	3	456.543	3.854	1	30		JHEFHM
O=C(N[O-])[C@@H](CCCc1ccccc1)CS(=O)(=O)c1ccc([C@@H](O)c2ccccc2)cc1	ZINC000029246349	563099492	/nfs/dbraw/zinc/09/94/92/563099492.db2.gz	SCDTVKKBOXTTSJ-UPVQGACJSA-N	-1	3	453.560	3.687	1	30		JHEFHM
O=C(N[O-])[C@H]1C[C@@]12C[C@@H](c1ccc(OCc3cc(-c4cccnc4)nc4ccccc34)cc1)NC2=O	ZINC000040860877	563150004	/nfs/dbraw/zinc/15/00/04/563150004.db2.gz	YJHJPUUREORSTQ-MDQGVCTMSA-N	-1	3	480.524	3.949	1	30		JHEFHM
CCCC[C@H](CC(=O)N[O-])C(=O)N[C@H](c1nc2cc(C(=O)N3CCCCC3)ccc2[nH]1)C(C)C	ZINC000045496619	563195829	/nfs/dbraw/zinc/19/58/29/563195829.db2.gz	JCQKFWHUSANCGA-VGSWGCGISA-N	-1	3	471.602	3.704	1	30		JHEFHM
O=C(N[O-])[C@@H](CCn1nnc2ccccc2c1=O)COc1ccc(-c2ccc(Cl)cc2)cc1	ZINC000000590045	562918109	/nfs/dbraw/zinc/91/81/09/562918109.db2.gz	VGAPHGIXAQRVAL-SFHVURJKSA-N	-1	3	464.909	3.703	1	30		JHEFHM
COC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)N[O-])C(C)(C)C)c1ccccc1	ZINC000027645327	563048280	/nfs/dbraw/zinc/04/82/80/563048280.db2.gz	LYTGQQFBDSMLSD-GIFXNVAJSA-N	-1	3	497.636	3.556	1	30		JHEFHM
CCOc1cccc(-c2ccc(C3CCN(S(=O)(=O)C(C)(C)C(=O)N[O-])CC3)cc2C)c1	ZINC000028970135	563089639	/nfs/dbraw/zinc/08/96/39/563089639.db2.gz	DMYSRZBLJSUUJP-UHFFFAOYSA-N	-1	3	460.596	3.854	1	30		JHEFHM
O=C(N[O-])[C@@H](CCCc1ccccc1)CS(=O)(=O)c1ccc([C@H](O)c2ccccc2)cc1	ZINC000029246367	563099451	/nfs/dbraw/zinc/09/94/51/563099451.db2.gz	SCDTVKKBOXTTSJ-LADGPHEKSA-N	-1	3	453.560	3.687	1	30		JHEFHM
COc1ccc(S(=O)(=O)[C@H](CCc2ccc(OCc3ccccc3)cc2)CC(=O)N[O-])cc1OC	ZINC000029389357	563101537	/nfs/dbraw/zinc/10/15/37/563101537.db2.gz	DFMJZEAMRUGHGU-HSZRJFAPSA-N	-1	3	499.585	3.953	1	30		JHEFHM
CN(C)c1ccc(C(=O)N[C@@H](CCCCCC(=O)N[O-])C(=O)N[C@@H]2CCCc3ccccc32)cc1	ZINC000035079646	563118888	/nfs/dbraw/zinc/11/88/88/563118888.db2.gz	NRSVCAWWQAENEE-RPWUZVMVSA-N	-1	3	480.609	3.501	1	30		JHEFHM
CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[O-]	ZINC000026500177	563029096	/nfs/dbraw/zinc/02/90/96/563029096.db2.gz	OGRQZVBHNWOQPL-SXSPYAJSSA-N	-1	3	499.608	3.738	1	30		JHEFHM
O=C(C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)c1cccc2ccccc21)N[O-]	ZINC000026674582	563033484	/nfs/dbraw/zinc/03/34/84/563033484.db2.gz	VHFBUMZRKMYUJY-SVBPBHIXSA-N	-1	3	495.579	3.863	1	30		JHEFHM
O=C(N[O-])[C@H]1CC2(CC2)CN(C(=O)OCc2ccccc2)[C@@H]1C(=O)N1C=C[C@H](c2ccccc2)CC1	ZINC000029038049	563090719	/nfs/dbraw/zinc/09/07/19/563090719.db2.gz	XZAGAORJLXBQCC-HJOGWXRNSA-N	-1	3	489.572	3.829	1	30		JHEFHM
CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)/C(=C3/Nc5ccccc5/C3=N\[O-])C(=O)N4)cc2)CC1	ZINC000049802568	563204047	/nfs/dbraw/zinc/20/40/47/563204047.db2.gz	ODNDUHYCOXIQPE-PJIYWKCTSA-N	-1	3	494.555	3.658	1	30		JHEFHM
C=C(C)[C@@H](CCC(C)(C)O)Cc1c([O-])cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@H](O)C2=O	ZINC000013817017	562996598	/nfs/dbraw/zinc/99/65/98/562996598.db2.gz	YWHHRFNOJTVNBI-UKYZCYKDSA-N	-1	3	472.534	3.775	1	30		JHEFHM
CC[C@H](C)[C@@H](NC(=O)Nc1ccccc1Cl)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N[O-]	ZINC000026569262	563029966	/nfs/dbraw/zinc/02/99/66/563029966.db2.gz	LNNJILHMPOLVAV-LVXYXVKQSA-N	-1	3	485.972	3.590	1	30		JHEFHM
O=C(N[O-])[C@H](CCn1nnc2ccccc2c1=O)COCCc1ccc(-c2ccc(Cl)cc2)cc1	ZINC000026750694	563035240	/nfs/dbraw/zinc/03/52/40/563035240.db2.gz	IFHBUYGFCSEHIF-OAQYLSRUSA-N	-1	3	492.963	3.883	1	30		JHEFHM
COc1ccc(S(=O)(=O)[C@@H](CCc2ccc(OCc3ccccc3)cc2)CC(=O)N[O-])cc1OC	ZINC000029389354	563101484	/nfs/dbraw/zinc/10/14/84/563101484.db2.gz	DFMJZEAMRUGHGU-QHCPKHFHSA-N	-1	3	499.585	3.953	1	30		JHEFHM
CC(C)(C)OC(=O)N1Cc2cc(OCC(=O)N[O-])ccc2C[C@H]1C(=O)Nc1cccc(Cl)c1	ZINC000045374109	563194015	/nfs/dbraw/zinc/19/40/15/563194015.db2.gz	CXAZALGUKWTHFY-IBGZPJMESA-N	-1	3	475.929	3.525	1	30		JHEFHM
O=C(N[O-])C1(S(=O)(=O)c2ccc(N3CCC(c4ccc(Cl)cc4)CC3)cc2)CCOCC1	ZINC000049089658	563201983	/nfs/dbraw/zinc/20/19/83/563201983.db2.gz	FNEPKOHTWFANAW-UHFFFAOYSA-N	-1	3	478.998	3.552	1	30		JHEFHM
COC(=O)c1cc2c([n-]1)C(=O)C=C1N(C(=O)c3cc4cc(C(F)(F)F)ccc4[nH]3)C[C@H]3C[C@@]213	ZINC000049112575	563202481	/nfs/dbraw/zinc/20/24/81/563202481.db2.gz	RKNGSYMRNKPXOR-VERVWZFWSA-N	-1	3	455.392	3.795	1	30		JHEFHM
COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2ccccc2)C(=O)N[O-])cc1	ZINC000003820611	562929300	/nfs/dbraw/zinc/92/93/00/562929300.db2.gz	TWQZYQBXMVVVCY-NRFANRHFSA-N	-1	3	466.625	3.539	1	30		JHEFHM
O=C(C[C@@H](Cc1ccc(-c2ccccc2Cl)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)N[O-]	ZINC000013436293	562962377	/nfs/dbraw/zinc/96/23/77/562962377.db2.gz	TZHSKYKMJBHKLJ-NIDLKEISSA-N	-1	3	464.949	3.836	1	30		JHEFHM
COc1ccc(S(=O)(=O)C2(C(=O)N[O-])CCN(Cc3ccc(-c4ccccc4)cc3)CC2)cc1	ZINC000013520975	562970837	/nfs/dbraw/zinc/97/08/37/562970837.db2.gz	UTDYWIPXAVCYCE-UHFFFAOYSA-N	-1	3	480.586	3.676	1	30		JHEFHM
COc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CCSCc2ccsc2)C(=O)N[O-])cc1	ZINC000013863999	563003740	/nfs/dbraw/zinc/00/37/40/563003740.db2.gz	NQHPVFGLBXTGFR-LJQANCHMSA-N	-1	3	472.654	3.601	1	30		JHEFHM
O=C(N[O-])[C@H](CCCc1ccccc1)CS(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1	ZINC000029247723	563099511	/nfs/dbraw/zinc/09/95/11/563099511.db2.gz	SYAAEFMNVNGONW-JOCHJYFZSA-N	-1	3	451.544	3.836	1	30		JHEFHM
C=C(C)[C@@H](CCC(C)(C)O)Cc1c([O-])cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O	ZINC000013817010	562996622	/nfs/dbraw/zinc/99/66/22/562996622.db2.gz	YWHHRFNOJTVNBI-KBOJRLNKSA-N	-1	3	472.534	3.775	1	30		JHEFHM
CCO[P@](=O)(c1ccc(Oc2ccc(N)cc2)cc1)N1Cc2ccccc2C[C@@H]1C(=O)N[O-]	ZINC000028009001	563054665	/nfs/dbraw/zinc/05/46/65/563054665.db2.gz	BJNHISLNENZLDD-PVAZPRTOSA-N	-1	3	467.462	3.848	1	30		JHEFHM
CCOC(=O)C1=C(C)N(c2ccc(C)cc2)[C@@]2(O)C=CC(=O)C3=C([O-])c4ccccc4C(=O)[C@]132	ZINC000031909674	563109159	/nfs/dbraw/zinc/10/91/59/563109159.db2.gz	GZHOJERTNOJLTQ-SXOMAYOGSA-N	-1	3	457.482	3.788	1	30		JHEFHM
COc1ccc([P@@](=O)(OCCc2ccccc2)N2Cc3ccccc3C[C@@H]2C(=O)N[O-])cc1	ZINC000013472480	562965953	/nfs/dbraw/zinc/96/59/53/562965953.db2.gz	AIBDPCDNFOFGFS-GJBXTBEHSA-N	-1	3	466.474	3.705	1	30		JHEFHM
CC[C@@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2ccccc2[O-])c1C3	ZINC000029127402	563095643	/nfs/dbraw/zinc/09/56/43/563095643.db2.gz	PIAHQZUTUPZZHI-AFQMHHGWSA-N	-1	3	481.508	3.926	1	30		JHEFHM
N#Cc1c(-c2cccc(NC(=O)CN)c2)cc(-c2ccc(F)cc2[O-])nc1NC(=O)c1ccco1	ZINC000053314241	563205853	/nfs/dbraw/zinc/20/58/53/563205853.db2.gz	QJBMUFWUQHPPBB-UHFFFAOYSA-N	-1	3	471.448	3.874	1	30		JHEFHM
COc1ccc([P@](=O)(OCCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)N[O-])cc1	ZINC000013438447	562962590	/nfs/dbraw/zinc/96/25/90/562962590.db2.gz	ZJYCLDORACELQK-WHUARKNTSA-N	-1	3	472.400	3.805	1	30		JHEFHM
C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)[N-]C1=NN=C(c2ccc(Br)cc2)CS1	ZINC000013864145	563003834	/nfs/dbraw/zinc/00/38/34/563003834.db2.gz	WOIMZSMDPIJLFO-GFCCVEGCSA-N	-1	3	481.397	3.580	1	30		JHEFHM
O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)N[O-]	ZINC000026675484	563033585	/nfs/dbraw/zinc/03/35/85/563033585.db2.gz	MRZYEBSOEYJQKR-RPWUZVMVSA-N	-1	3	465.594	3.512	1	30		JHEFHM
Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)N[O-])CCOCC3)cc2)c2ccccc2n1	ZINC000028372217	563062424	/nfs/dbraw/zinc/06/24/24/563062424.db2.gz	KCWUMRBDUUZPAL-UHFFFAOYSA-N	-1	3	484.574	3.588	1	30		JHEFHM
O=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CCCc2ccccc21)N[O-]	ZINC000040764231	563148261	/nfs/dbraw/zinc/14/82/61/563148261.db2.gz	HMPROAPIMWAEBD-GOTSBHOMSA-N	-1	3	467.566	3.931	1	30		JHEFHM
C=Cc1ccc(CN([C@H](Cc2cccs2)C(=O)N[O-])S(=O)(=O)c2ccc(OC)cc2)cc1	ZINC000013440853	562963185	/nfs/dbraw/zinc/96/31/85/562963185.db2.gz	VXGZKNDGULYYPA-JOCHJYFZSA-N	-1	3	472.588	3.707	1	30		JHEFHM
C[C@H](NS(=O)(=O)c1ccccc1)C(=O)[N-]C1=NN=C(C23CC4CC(CC(C4)C2)C3)CS1	ZINC000013864139	563003798	/nfs/dbraw/zinc/00/37/98/563003798.db2.gz	MBSMJAHZPVXQCK-HIGJEIRPSA-N	-1	3	460.625	3.985	1	30		JHEFHM
C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@H](O)C(C)(C)OC)ccc(=O)c-4c([O-])c3c2[C@@H]1O	ZINC000014719699	563006274	/nfs/dbraw/zinc/00/62/74/563006274.db2.gz	QWNQVPWHVUVFIF-FXCLAUTBSA-N	-1	3	454.519	3.907	1	30		JHEFHM
C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@H](O)C(C)(C)OC)ccc([O-])c4c(=O)c3c2[C@@H]1O	ZINC000014719699	563006275	/nfs/dbraw/zinc/00/62/75/563006275.db2.gz	QWNQVPWHVUVFIF-FXCLAUTBSA-N	-1	3	454.519	3.907	1	30		JHEFHM
Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)N[O-])CCCN(C)C3)cc2)c2ccccc2n1	ZINC000028372163	563062387	/nfs/dbraw/zinc/06/23/87/563062387.db2.gz	NGBXKQSVMZPDNE-AREMUKBSSA-N	-1	3	497.617	3.503	1	30		JHEFHM
O=C(N[C@@H]1C[C@@]2(CCCO2)C[C@@H]1C(=O)N[O-])c1ccc(Cn2c3ccccc3nc2C2CC2)cc1	ZINC000029038047	563090630	/nfs/dbraw/zinc/09/06/30/563090630.db2.gz	OHKVFVLOLOFCQJ-ZVUIFXONSA-N	-1	3	474.561	3.525	1	30		JHEFHM
O=C([N-]C(=O)c1c(F)cccc1F)Nc1ccc(S(=O)(=O)C(F)(F)C(F)F)cc1F	ZINC000031500216	563108249	/nfs/dbraw/zinc/10/82/49/563108249.db2.gz	GVZJREJDEFGRQX-UHFFFAOYSA-N	-1	3	458.311	3.697	1	30		JHEFHM
CN(C)c1ccc(NC(=O)[C@H](CCCCCC(=O)N[O-])NC(=O)c2ccc(C(F)(F)F)cc2)cc1	ZINC000040766831	563148421	/nfs/dbraw/zinc/14/84/21/563148421.db2.gz	GFIQIRGDZXRNKB-FQEVSTJZSA-N	-1	3	494.514	3.964	1	30		JHEFHM
CCO[P@@](=O)(c1ccc(Oc2ccncc2)cc1)N1Cc2ccccc2C[C@H]1C(=O)N[O-]	ZINC000058537937	563206966	/nfs/dbraw/zinc/20/69/66/563206966.db2.gz	IBUXWZOBVVWCHD-ICACTRECSA-N	-1	3	453.435	3.661	1	30		JHEFHM
CCCCCc1ccc(OCCCC[C@H](CC(=O)N[O-])C(=O)N[C@H](C(=O)NC)C(C)(C)C)cc1	ZINC000013741995	562987172	/nfs/dbraw/zinc/98/71/72/562987172.db2.gz	AILNNKVMFUWMQL-NFBKMPQASA-N	-1	3	477.646	3.757	1	30		JHEFHM
CCCCCCCCCCCC/C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)[O-])[C@H](O)CCCO	ZINC000042784663	563162684	/nfs/dbraw/zinc/16/26/84/563162684.db2.gz	YVAMJCDAOKKGRN-BCCYGXCJSA-N	-1	3	474.708	3.617	1	30		JHEFHM
COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2ccsc2)C(=O)N[O-])cc1	ZINC000013863998	563003714	/nfs/dbraw/zinc/00/37/14/563003714.db2.gz	NQHPVFGLBXTGFR-IBGZPJMESA-N	-1	3	472.654	3.601	1	30		JHEFHM
CCN(CC)COc1ccc(C[C@](C)(C(=O)N[O-])S(=O)(=O)c2ccc(-c3ccco3)cc2)cc1	ZINC000026404048	563027735	/nfs/dbraw/zinc/02/77/35/563027735.db2.gz	BLCLPMFYNMXITO-RUZDIDTESA-N	-1	3	486.590	3.905	1	30		JHEFHM
O=C(CCCSC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1)N[O-]	ZINC000026820921	563035604	/nfs/dbraw/zinc/03/56/04/563035604.db2.gz	QRKPIHCUXJYMAF-DEOSSOPVSA-N	-1	3	491.613	3.787	1	30		JHEFHM
Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)N[O-])CCN(C)CC3)cc2)c2ccccc2n1	ZINC000028374759	563062620	/nfs/dbraw/zinc/06/26/20/563062620.db2.gz	GQEXSMDDEGSZJA-UHFFFAOYSA-N	-1	3	497.617	3.503	1	30		JHEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)N[O-])C1CCC(C(C)(C)C)CC1)C(C)(C)C	ZINC000028768751	563078965	/nfs/dbraw/zinc/07/89/65/563078965.db2.gz	JIJHAAWHZJGATL-ZCFHBRKKSA-N	-1	3	453.668	3.900	1	30		JHEFHM
Cc1ccc(Oc2ccc(N(C[C@H](Nc3cccc(F)c3)C(=O)N[O-])S(C)(=O)=O)cc2)cc1	ZINC000029039764	563091220	/nfs/dbraw/zinc/09/12/20/563091220.db2.gz	RVZZCWYPKFKFQC-QFIPXVFZSA-N	-1	3	473.526	3.679	1	30		JHEFHM
C[C@H]1N=C(c2ccccc2)c2cc(NC(=O)CCCCCCC(=O)N[O-])ccc2N(C)C1=O	ZINC000040937608	563158333	/nfs/dbraw/zinc/15/83/33/563158333.db2.gz	QQNTYTJEBSCCSJ-QGZVFWFLSA-N	-1	3	450.539	3.673	1	30		JHEFHM
CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCc2ccccc21	ZINC000013776891	562991019	/nfs/dbraw/zinc/99/10/19/562991019.db2.gz	FGDQQAHGMHOQDV-NGXZDTIWSA-N	-1	3	490.604	3.557	1	30		JHEFHM
O=C(CCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc2cccnc21)N[O-]	ZINC000027087283	563039407	/nfs/dbraw/zinc/03/94/07/563039407.db2.gz	UEGKDJGASMFKBQ-OAQYLSRUSA-N	-1	3	464.522	3.924	1	30		JHEFHM
O=C(CCCCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccc2ncccc2c1)N[O-]	ZINC000028898972	563085930	/nfs/dbraw/zinc/08/59/30/563085930.db2.gz	OGDATKAZVUTESS-QHCPKHFHSA-N	-1	3	485.544	3.976	1	30		JHEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CCCCCCCCCCCCCCO)CC(=O)N[O-])C(C)(C)C	ZINC000029571310	563107760	/nfs/dbraw/zinc/10/77/60/563107760.db2.gz	AMOCYMNNMVOHOG-IFMALSPDSA-N	-1	3	471.683	3.839	1	30		JHEFHM
CCOC(=O)C1=C(C)N(c2ccc(C)cc2)[C@]2(O)C=CC(=O)C3=C([O-])c4ccccc4C(=O)[C@]132	ZINC000031909677	563109130	/nfs/dbraw/zinc/10/91/30/563109130.db2.gz	GZHOJERTNOJLTQ-SVBPBHIXSA-N	-1	3	457.482	3.788	1	30		JHEFHM
COc1ccc(S(=O)(=O)N(Cc2sccc2Oc2ccccc2)[C@H](C)C(=O)N[O-])cc1	ZINC000013440806	562963104	/nfs/dbraw/zinc/96/31/04/562963104.db2.gz	OGLAKUWUOBNBBS-OAHLLOKOSA-N	-1	3	462.549	3.634	1	30		JHEFHM
CCC(CC)COc1ccc(S(=O)(=O)C2(C(=O)N[O-])CCN(Cc3ccccc3)CC2)cc1	ZINC000013521102	562970909	/nfs/dbraw/zinc/97/09/09/562970909.db2.gz	VAMOVZICEXQQGW-UHFFFAOYSA-N	-1	3	474.623	3.816	1	30		JHEFHM
CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NCCCCCCCC(=O)N[O-])n1	ZINC000028459370	563064414	/nfs/dbraw/zinc/06/44/14/563064414.db2.gz	GUEGDRDOUGKEEH-UHFFFAOYSA-N	-1	3	471.554	3.707	1	30		JHEFHM
COc1cc2ncnc(C#C[C@@](C)(Cc3ccccc3)N3CCC(C(=O)[O-])CC3)c2cc1OC	ZINC000028951198	563087066	/nfs/dbraw/zinc/08/70/66/563087066.db2.gz	RDFKVDKCEUPXBU-MHZLTWQESA-N	-1	3	459.546	3.797	1	30		JHEFHM
CN1CCN(c2ccc(NC=C3C(=O)[N-]C(=O)c4ccc(C#Cc5ccccc5)cc43)cc2)CC1	ZINC000040423063	563142146	/nfs/dbraw/zinc/14/21/46/563142146.db2.gz	CFLIWEGBKXQVBS-OOAXWGSJSA-N	-1	3	462.553	3.561	1	30		JHEFHM
COc1ccc2c(c1)c(/C=C1\Oc3cc([O-])cc(O)c3C1=O)c(C)n2CCCN1CCN(C)CC1	ZINC000049070680	563201262	/nfs/dbraw/zinc/20/12/62/563201262.db2.gz	MOULOOQEACIASM-XYGWBWBKSA-N	-1	3	477.561	3.623	1	30		JHEFHM
CCO[P@@](=O)(c1ccc(Oc2ccncc2)cc1)N1Cc2ccccc2C[C@@H]1C(=O)N[O-]	ZINC000013472495	562965929	/nfs/dbraw/zinc/96/59/29/562965929.db2.gz	IBUXWZOBVVWCHD-KCEHZKJRSA-N	-1	3	453.435	3.661	1	30		JHEFHM
COc1ccc([P@](=O)(OCCc2ccccc2)N2Cc3ccccc3C[C@@H]2C(=O)N[O-])cc1	ZINC000013472481	562965955	/nfs/dbraw/zinc/96/59/55/562965955.db2.gz	AIBDPCDNFOFGFS-IANOAQMISA-N	-1	3	466.474	3.705	1	30		JHEFHM
CCOc1ccc(Br)cc1-c1cc(Nc2ccc(CC(=O)N[O-])cc2)nc(N)n1	ZINC000026385181	563027019	/nfs/dbraw/zinc/02/70/19/563027019.db2.gz	WZLPJJYCWCZJSF-UHFFFAOYSA-N	-1	3	458.316	3.679	1	30		JHEFHM
Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CCN(CCF)CC3)cc2)c2ccccc2n1	ZINC000034802364	563115980	/nfs/dbraw/zinc/11/59/80/563115980.db2.gz	MCNQDQIVWJTIBW-UHFFFAOYSA-N	-1	3	494.567	3.552	1	30		JHEFHM
CN(C)c1ccc(C(=O)N[C@H](CCCCCC(=O)N[O-])C(=O)N[C@H]2CCCc3ccccc32)cc1	ZINC000035079650	563118945	/nfs/dbraw/zinc/11/89/45/563118945.db2.gz	NRSVCAWWQAENEE-BJKOFHAPSA-N	-1	3	480.609	3.501	1	30		JHEFHM
CC(C)(N)C(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[n-]3)c(C3=CCCCC3)c2)CC1	ZINC000038276292	563133739	/nfs/dbraw/zinc/13/37/39/563133739.db2.gz	GTTVVDKDTQATHF-UHFFFAOYSA-N	-1	3	460.582	3.934	1	30		JHEFHM
O=C(CCCCC[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NCc1ccccc1)N[O-]	ZINC000040576195	563146514	/nfs/dbraw/zinc/14/65/14/563146514.db2.gz	BECQMZGHIKOAQI-IBGZPJMESA-N	-1	3	465.472	3.576	1	30		JHEFHM
CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)c1ccccc1	ZINC000003780030	562927826	/nfs/dbraw/zinc/92/78/26/562927826.db2.gz	QUSCQVGYLGWIJY-NRYAXDJKSA-N	-1	3	478.593	3.630	1	30		JHEFHM
C=C(C)c1cc2c([O-])c3c(=O)cc4c(c-3oc2c2c1[C@](O)(C(=O)OC)CC2=O)C=CC(C)(C)O4	ZINC000013373210	562962122	/nfs/dbraw/zinc/96/21/22/562962122.db2.gz	ZYXATNOZMULVQS-SANMLTNESA-N	-1	3	462.454	3.816	1	30		JHEFHM
C=C(C)c1cc2c(oc3c4c(cc([O-])c3c2=O)OC(C)(C)C=C4)c2c1[C@](O)(C(=O)OC)CC2=O	ZINC000013373210	562962123	/nfs/dbraw/zinc/96/21/23/562962123.db2.gz	ZYXATNOZMULVQS-SANMLTNESA-N	-1	3	462.454	3.816	1	30		JHEFHM
CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCc2ccccc21	ZINC000013776896	562991027	/nfs/dbraw/zinc/99/10/27/562991027.db2.gz	FGDQQAHGMHOQDV-WVQWTBLQSA-N	-1	3	490.604	3.557	1	30		JHEFHM
CC(C)(NS(=O)(=O)c1ccccc1)C(=O)[N-]C1=NN=C(c2ccc(Cl)cc2)CS1	ZINC000013864150	563003830	/nfs/dbraw/zinc/00/38/30/563003830.db2.gz	JJTWETADXAELLS-UHFFFAOYSA-N	-1	3	450.973	3.861	1	30		JHEFHM
CCN(CC)COc1ccc(C[C@@](C)(C(=O)N[O-])S(=O)(=O)c2ccc(-c3ccco3)cc2)cc1	ZINC000026404047	563027729	/nfs/dbraw/zinc/02/77/29/563027729.db2.gz	BLCLPMFYNMXITO-VWLOTQADSA-N	-1	3	486.590	3.905	1	30		JHEFHM
CC[C@H](C)N(CC(=O)N(CC(=O)N[O-])C(C)C)C(=O)Nc1ccc(Oc2ccccc2)cc1	ZINC000026674195	563033477	/nfs/dbraw/zinc/03/34/77/563033477.db2.gz	HMBQNWFTVVKUNW-SFHVURJKSA-N	-1	3	456.543	3.854	1	30		JHEFHM
O=C(N[O-])[C@H]1CC2(CC2)CN(C(=O)OCc2ccccc2)[C@@H]1C(=O)N1C=C[C@@H](c2ccccc2)CC1	ZINC000029038051	563090694	/nfs/dbraw/zinc/09/06/94/563090694.db2.gz	XZAGAORJLXBQCC-SGNDLWITSA-N	-1	3	489.572	3.829	1	30		JHEFHM
CC(C)(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@@H]2C(=O)N[O-])cc1	ZINC000029038054	563090725	/nfs/dbraw/zinc/09/07/25/563090725.db2.gz	HTUGJHMFYMFUPL-IKCVQBBRSA-N	-1	3	490.604	3.945	1	30		JHEFHM
O=C(N[O-])C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCN(C2CC2)CC1	ZINC000034037921	563111921	/nfs/dbraw/zinc/11/19/21/563111921.db2.gz	AOPZFYOXZYZEAC-UHFFFAOYSA-N	-1	3	484.496	3.774	1	30		JHEFHM
O=C(/C=C/c1ccccc1)N[C@@H](CCCCCC(=O)N[O-])C(=O)Nc1cccc2cccnc21	ZINC000040577089	563146586	/nfs/dbraw/zinc/14/65/86/563146586.db2.gz	NIGUOYSXBDUJSL-QWYDYZLZSA-N	-1	3	460.534	3.827	1	30		JHEFHM
Cn1cc(/C=C2\Oc3cccc([O-])c3C2=O)c2c1nccc2-c1ccc(C(=O)N2CCN(C)CC2)cc1	ZINC000049069252	563201020	/nfs/dbraw/zinc/20/10/20/563201020.db2.gz	HXANWSROTQADER-JLPGSUDCSA-N	-1	3	494.551	3.950	1	30		JHEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1cc(Cl)cc(Cl)c1)C(=O)N[O-])C(C)(C)C	ZINC000013802336	562994318	/nfs/dbraw/zinc/99/43/18/562994318.db2.gz	WTCZFDOCEWZMII-IXDOHACOSA-N	-1	3	492.469	3.899	1	30		JHEFHM
O=C(N[O-])[C@@H](CCn1nnc2ccccc2c1=O)COCCc1ccc(-c2ccc(Cl)cc2)cc1	ZINC000026750686	563035268	/nfs/dbraw/zinc/03/52/68/563035268.db2.gz	IFHBUYGFCSEHIF-NRFANRHFSA-N	-1	3	492.963	3.883	1	30		JHEFHM
Cc1ccc(Oc2ccc(N(C[C@H](Nc3ccccc3)C(=O)N[O-])S(C)(=O)=O)cc2)cc1	ZINC000029039758	563091216	/nfs/dbraw/zinc/09/12/16/563091216.db2.gz	JKSLNLNYDBSARV-QFIPXVFZSA-N	-1	3	455.536	3.539	1	30		JHEFHM
CCOC(=O)C1=C(C)N(c2ccc(C)cc2)[C@]2(O)C=CC(=O)C3=C([O-])c4ccccc4C(=O)[C@@]132	ZINC000031909672	563109123	/nfs/dbraw/zinc/10/91/23/563109123.db2.gz	GZHOJERTNOJLTQ-RRPNLBNLSA-N	-1	3	457.482	3.788	1	30		JHEFHM
COc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CCSCc2cccc(OC)c2)C(=O)N[O-])cc1	ZINC000013863995	563003676	/nfs/dbraw/zinc/00/36/76/563003676.db2.gz	ACXYSVKNGLLDLY-JOCHJYFZSA-N	-1	3	496.651	3.548	1	30		JHEFHM
C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2[n-]1	ZINC000026974911	563038452	/nfs/dbraw/zinc/03/84/52/563038452.db2.gz	IZXYSBTXZXSNBA-MZKRTTBSSA-N	-1	3	476.577	3.833	1	30		JHEFHM
O=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc2cccnc21)N[O-]	ZINC000027087290	563039383	/nfs/dbraw/zinc/03/93/83/563039383.db2.gz	UEGKDJGASMFKBQ-NRFANRHFSA-N	-1	3	464.522	3.924	1	30		JHEFHM
Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)N[O-])CCCN(C)C3)cc2)c2ccccc2n1	ZINC000028372156	563062337	/nfs/dbraw/zinc/06/23/37/563062337.db2.gz	NGBXKQSVMZPDNE-SANMLTNESA-N	-1	3	497.617	3.503	1	30		JHEFHM
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CCCCCC#Cc1c[nH]c(=O)[n-]c1=O	ZINC000028566486	563069665	/nfs/dbraw/zinc/06/96/65/563069665.db2.gz	FFHKRNISLKGULJ-CVXDSQQRSA-N	-1	3	486.612	3.972	1	30		JHEFHM