smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCOCC2)CCCCNC(=O)OCCC[C@@H]1C(=O)N[O-]	ZINC000003923778	561686184	/nfs/dbraw/zinc/68/61/84/561686184.db2.gz	DONMTDNLNMLOIC-OTWHNJEPSA-N	-1	3	527.619	-0.080	1	30		KBEFHM
CC(=O)N([O-])CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1	ZINC000026175194	561770766	/nfs/dbraw/zinc/77/07/66/561770766.db2.gz	ODRAGBBBEKCGIS-KUINTPDISA-O	-1	3	602.675	-0.101	1	30		KBEFHM
CC(=O)N([O-])CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cccc4[n+]3CCN4)CS[C@H]12)c1csc(N)n1	ZINC000026176642	561770898	/nfs/dbraw/zinc/77/08/98/561770898.db2.gz	OOCVGSCYLOSDOL-JLQVIRQESA-O	-1	3	635.730	-0.072	1	30		KBEFHM
CC(=O)N([O-])CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1	ZINC000026178484	561771184	/nfs/dbraw/zinc/77/11/84/561771184.db2.gz	RAQVMXCSLNQHAG-WHRDSVKCSA-O	-1	3	562.610	-0.590	1	30		KBEFHM
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCN(C)CC2)CCCCNC(=O)OCCC[C@@H]1C(=O)N[O-]	ZINC000026577228	561801239	/nfs/dbraw/zinc/80/12/39/561801239.db2.gz	QVSFXCPFXRMRPC-ZCNNSNEGSA-N	-1	3	540.662	-0.164	1	30		KBEFHM
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](CO)C(=O)N2CCOCC2)CCCCNC(=O)OCCC[C@@H]1C(=O)N[O-]	ZINC000026579641	561804982	/nfs/dbraw/zinc/80/49/82/561804982.db2.gz	MPFUCMXUNNVDMK-ZGXWSNOMSA-N	-1	3	557.645	-0.719	1	30		KBEFHM
Cc1ccccc1S(=O)(=O)[N-]C(=O)N[C@@H](CCCC[NH3+])C(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000026738500	561817768	/nfs/dbraw/zinc/81/77/68/561817768.db2.gz	RQHMFTCTLGERLK-ROUUACIJSA-N	-1	3	551.626	-0.274	1	30		KBEFHM
CNC(=O)[C@H](CCCNS(=O)(=O)N(C)C)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)N[O-]	ZINC000027896117	561890275	/nfs/dbraw/zinc/89/02/75/561890275.db2.gz	JYIVEWZWGSXEIG-NPPFBWRTSA-N	-1	3	515.633	-0.711	1	30		KBEFHM
CNC(=O)[C@H](CCCNC(=O)N1CCOCC1)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)N[O-]	ZINC000027900456	561890866	/nfs/dbraw/zinc/89/08/66/561890866.db2.gz	KZEKPHQHOHAGJZ-ZYLNGJIFSA-N	-1	3	521.615	-0.065	1	30		KBEFHM
Cc1ccc([N-]S(=O)(=O)Cc2ccccc2F)c(=O)n1CC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000028225965	561908050	/nfs/dbraw/zinc/90/80/50/561908050.db2.gz	QTGRXIGBXXVLEH-QGZVFWFLSA-N	-1	3	510.548	-0.139	1	30	in-vivo	KBEFHM
COC(=O)c1ccc(F)cc1CS(=O)(=O)[N-]c1ccc(C)n(CC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-])c1=O	ZINC000028226239	561908039	/nfs/dbraw/zinc/90/80/39/561908039.db2.gz	OECPVFSZEWVKDZ-GOSISDBHSA-N	-1	3	568.584	-0.353	1	30		KBEFHM
CCNS(=O)(=O)NC/C(=N\OC)[C@@H]1C[C@H](SC2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1	ZINC000028709399	561950687	/nfs/dbraw/zinc/95/06/87/561950687.db2.gz	HZGLAOVVBXROPB-ANHLGGBFSA-N	-1	3	505.619	-0.950	1	30		KBEFHM
CCCNS(=O)(=O)NC/C(=N\OC)[C@@H]1C[C@H](SC2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1	ZINC000028709413	561950675	/nfs/dbraw/zinc/95/06/75/561950675.db2.gz	JOVDVOAOJNDPOI-AOOORPCWSA-N	-1	3	519.646	-0.560	1	30		KBEFHM
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)N[O-])CCN(S(=O)(=O)N3CCN(C(C)=O)CC3)CC2)cc1	ZINC000028816910	561964450	/nfs/dbraw/zinc/96/44/50/561964450.db2.gz	WUVJCBZUUQXYIT-UHFFFAOYSA-N	-1	3	556.663	-0.141	1	30		KBEFHM
COc1ccc(S(=O)(=O)N(CC(=O)N[O-])CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1	ZINC000028819188	561965648	/nfs/dbraw/zinc/96/56/48/561965648.db2.gz	QSOYTCHABFMDFV-UHFFFAOYSA-N	-1	3	500.555	-0.802	1	30		KBEFHM
C=C1[C@H](n2ccc([N-]C(=O)O[C@@H](C)[C@H](NC(=O)[C@H]([NH3+])Cc3ccccc3)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821175	561966287	/nfs/dbraw/zinc/96/62/87/561966287.db2.gz	HOGPXNDNSHLGJG-NLVBFDHZSA-N	-1	3	531.522	-0.874	1	30		KBEFHM
C=C1[C@H](n2ccc([N-]C(=O)O[C@@H](C)[C@H](NC(=O)[C@@H]([NH3+])Cc3ccccc3)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821177	561966302	/nfs/dbraw/zinc/96/63/02/561966302.db2.gz	HOGPXNDNSHLGJG-BLRBQOJWSA-N	-1	3	531.522	-0.874	1	30		KBEFHM
C=C1[C@H](n2ccc([N-]C(=O)O[C@@H](C)[C@@H](NC(=O)[C@@H](N)CC3CCCCC3)C(N)=O)nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821204	561966258	/nfs/dbraw/zinc/96/62/58/561966258.db2.gz	SQEXWKXFZXGQRV-DJCUUKHESA-N	-1	3	536.586	-0.745	1	30		KBEFHM
C=C1[C@H](n2ccc([N-]C(=O)O[C@@H](C)[C@@H](CO)NC(=O)[C@@H](N)CC3CCCCC3)nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821210	561966238	/nfs/dbraw/zinc/96/62/38/561966238.db2.gz	QGNVFXULZBHREN-HWDWZLQRSA-N	-1	3	523.587	-0.238	1	30		KBEFHM
CCCSC[C@H]1c2cccc(O)c2C(=O)[C@H]2[C@@H](O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]12	ZINC000038140644	562063073	/nfs/dbraw/zinc/06/30/73/562063073.db2.gz	VJPWUSWSYQBWHU-MLTOHUATSA-N	-1	3	520.604	-0.059	1	30		KBEFHM
CC(=O)SC[C@H]1c2cccc(O)c2C(=O)[C@H]2[C@@H](O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]12	ZINC000038140692	562063085	/nfs/dbraw/zinc/06/30/85/562063085.db2.gz	JGSDFRHUSOSNJE-HFTTUDDGSA-N	-1	3	520.560	-0.923	1	30		KBEFHM
COc1ccc(S(=O)(=O)NC[C@H](NS(=O)(=O)c2ccc(OC)cc2OC)C(=O)N[O-])c(OC)c1	ZINC000040954589	562086375	/nfs/dbraw/zinc/08/63/75/562086375.db2.gz	NUJPTPCEVGHZJB-AWEZNQCLSA-N	-1	3	519.554	-0.148	1	30		KBEFHM
COc1ccc(S(=O)(=O)NC[C@@H](NS(=O)(=O)c2ccc(OC)cc2OC)C(=O)N[O-])c(OC)c1	ZINC000040954591	562086535	/nfs/dbraw/zinc/08/65/35/562086535.db2.gz	NUJPTPCEVGHZJB-CQSZACIVSA-N	-1	3	519.554	-0.148	1	30		KBEFHM
CC(=O)Oc1cccc2c1C(=O)[C@H]1[C@@H](O)[C@]3(OC(C)=O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3C[C@@H]1[C@]2(C)O	ZINC000043598713	562650133	/nfs/dbraw/zinc/65/01/33/562650133.db2.gz	AYXMRVCZXXCOGR-YLFKTFFPSA-N	-1	3	530.530	-0.259	1	30		KBEFHM
CC(=O)Oc1cccc2c1C(=O)[C@H]1[C@@H](O)[C@]3(OC(C)=O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3C[C@@H]1[C@]2(C)O	ZINC000043598713	562650132	/nfs/dbraw/zinc/65/01/32/562650132.db2.gz	AYXMRVCZXXCOGR-YLFKTFFPSA-N	-1	3	530.530	-0.259	1	30		KBEFHM
CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000044281177	562653040	/nfs/dbraw/zinc/65/30/40/562653040.db2.gz	KAFGJBZTGNCTLT-WYCBBVJFSA-N	-1	3	638.788	-0.450	1	30		KBEFHM
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[O-]	ZINC000045356777	562661899	/nfs/dbraw/zinc/66/18/99/562661899.db2.gz	QMMRNNSLRQXSAE-IHRRRGAJSA-N	-1	3	518.572	-0.703	1	30		KBEFHM
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[O-]	ZINC000045358322	562661971	/nfs/dbraw/zinc/66/19/71/562661971.db2.gz	PFWSZJRJWNFSTP-KKUMJFAQSA-N	-1	3	528.567	-0.757	1	30		KBEFHM
O=C(N[O-])C1(S(=O)(=O)c2ccc(N3CCC(C(=O)N4CCN(CCO)CC4)CC3)cc2)CCOCC1	ZINC000049089771	562664436	/nfs/dbraw/zinc/66/44/36/562664436.db2.gz	PXTTXJDSBQDLQB-UHFFFAOYSA-N	-1	3	524.640	-0.132	1	30		KBEFHM
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[O-]	ZINC000049757123	562675549	/nfs/dbraw/zinc/67/55/49/562675549.db2.gz	LLTAKNRYOCZNSJ-FHWLQOOXSA-N	-1	3	594.626	-0.315	1	30		KBEFHM
CC(C)[C@H](NC(=O)c1ccccc1I)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[O-]	ZINC000049762314	562676462	/nfs/dbraw/zinc/67/64/62/562676462.db2.gz	JIQLEEAXRQLCRD-KBPBESRZSA-N	-1	3	563.353	-0.088	1	30		KBEFHM
CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000049767560	562677607	/nfs/dbraw/zinc/67/76/07/562677607.db2.gz	GCVPWGCDMWHPKP-PNZGNAALSA-N	-1	3	654.762	-0.770	1	30		KBEFHM
CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000049767562	562677640	/nfs/dbraw/zinc/67/76/40/562677640.db2.gz	GCVPWGCDMWHPKP-GAGXXRRVSA-N	-1	3	654.762	-0.770	1	30		KBEFHM
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[O-]	ZINC000049768137	562677882	/nfs/dbraw/zinc/67/78/82/562677882.db2.gz	AJUANUGNKYWBDO-FHWLQOOXSA-N	-1	3	578.627	-0.020	1	30		KBEFHM
CCCCCCCCc1ccc(NC(=O)N[C@H](C(=O)[O-])[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1	ZINC000049784288	562683557	/nfs/dbraw/zinc/68/35/57/562683557.db2.gz	YTDKTTWHDADJHF-XUBLHFMZSA-N	-1	3	679.724	-0.876	1	30		KBEFHM
CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@@H](N)CCCNC(=[NH2+])[N-]C(=O)COc1ccc(C2N(O)C(C)(C)C(C)(C)[N+]2=O)cc1)C(=O)[O-]	ZINC000049889306	562691984	/nfs/dbraw/zinc/69/19/84/562691984.db2.gz	VANAMBUILWXXLX-WATLYSKOSA-N	-1	3	735.796	-0.526	1	30		KBEFHM
CSCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049946983	562695678	/nfs/dbraw/zinc/69/56/78/562695678.db2.gz	NEPFEZHBKWUMQE-YBGCKTMSSA-N	-1	3	663.739	-0.465	1	30		KBEFHM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/CNC(=O)[C@H]3CCCN3C)CS[C@H]12)c1csc(N)n1	ZINC000058482627	562698077	/nfs/dbraw/zinc/69/80/77/562698077.db2.gz	DONKWRNFEWWDDJ-PEVYPUMOSA-N	-1	3	549.635	-0.419	1	30		KBEFHM
CC(=O)SC[C@H]1c2cccc(O)c2C(=O)[C@H]2[C@H](O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]12	ZINC000058500296	562698241	/nfs/dbraw/zinc/69/82/41/562698241.db2.gz	JGSDFRHUSOSNJE-FSMBAXLBSA-N	-1	3	520.560	-0.923	1	30		KBEFHM
CCCSC[C@H]1c2cccc(O)c2C(=O)[C@H]2[C@H](O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]12	ZINC000058555605	562699281	/nfs/dbraw/zinc/69/92/81/562699281.db2.gz	VJPWUSWSYQBWHU-RSXRMDODSA-N	-1	3	520.604	-0.059	1	30		KBEFHM
CC(=O)Oc1cccc2c1C(=O)[C@H]1[C@H](O)[C@]3(OC(C)=O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3C[C@@H]1[C@]2(C)O	ZINC000058584028	562700213	/nfs/dbraw/zinc/70/02/13/562700213.db2.gz	AYXMRVCZXXCOGR-WALIMDPHSA-N	-1	3	530.530	-0.259	1	30		KBEFHM
CC(=O)Oc1cccc2c1C(=O)[C@H]1[C@H](O)[C@]3(OC(C)=O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3C[C@@H]1[C@]2(C)O	ZINC000058584028	562700212	/nfs/dbraw/zinc/70/02/12/562700212.db2.gz	AYXMRVCZXXCOGR-WALIMDPHSA-N	-1	3	530.530	-0.259	1	30		KBEFHM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/CNC(=O)[C@@H]3CCCN3C)CS[C@H]12)c1csc(N)n1	ZINC000064237815	562704566	/nfs/dbraw/zinc/70/45/66/562704566.db2.gz	DONKWRNFEWWDDJ-HTRCTKSKSA-N	-1	3	549.635	-0.419	1	30		KBEFHM
COc1cc(C(=O)OC[C@H]2O[C@H]3Oc4c(cc(C(=O)[O-])cc4OC)CC[C@@H](NC(N)=[NH2+])C#CC[C@](O)([C@@H]2O)[C@H]3O)cc(OC)c1[O-]	ZINC000085489803	565125658	/nfs/dbraw/zinc/12/56/58/565125658.db2.gz	IBSMLACJUZZIOP-UZTJZYMOSA-N	-1	3	645.618	-0.489	1	30	biogenic,in-vitro	KBEFHM
COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3c(CCCNC(N)=[NH2+])cc(C(=O)[O-])cc3OC)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c(OC)c1[O-]	ZINC000085489808	565125686	/nfs/dbraw/zinc/12/56/86/565125686.db2.gz	WAGLISWOQMEWQB-FHIRDOFZSA-N	-1	3	625.584	-0.929	1	30	biogenic,in-vitro	KBEFHM
COc1cc2c(c(OC)c1[O-])CC[C@]1(COC2=O)O[C@@H](Oc2c(CCCNC(N)=[NH2+])cc(C(=O)[O-])cc2OC)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000085489811	291634194	/nfs/dbraw/zinc/63/41/94/291634194.db2.gz	ZULPFAOJOZSEQX-BYCPIBNYSA-N	-1	3	635.623	-0.318	1	30	biogenic,in-vitro	KBEFHM
COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3c(CCCNC(N)=[NH2+])cc(C(=O)[O-])c4c3OCCC4)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1[O-]	ZINC000085489835	291631241	/nfs/dbraw/zinc/63/12/41/291631241.db2.gz	ULUXMYBEBQYOLI-XUJLJXSLSA-N	-1	3	635.623	-0.318	1	30	biogenic,in-vitro	KBEFHM
COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3c(CCCNC(N)=[NH2+])cc(C(=O)[O-])cc3OC)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1[O-]	ZINC000085489857	291631235	/nfs/dbraw/zinc/63/12/35/291631235.db2.gz	MXKCZFXWXYNVQX-ZQATVHPOSA-N	-1	3	609.585	-0.634	1	30	biogenic,in-vitro	KBEFHM
COc1ccc2c(c1OC)O[C@H]1c3cc4c(cc3OC[C@@H]21)O[C@@H]1O[C@H]([C@H](CN)OC(=O)CC(=O)[O-])[C@](O)(CC#C4)[C@H](O)[C@H]1O	ZINC000085509333	291636956	/nfs/dbraw/zinc/63/69/56/291636956.db2.gz	RTPMQXCVUBCHGJ-AQLZWUDSSA-N	-1	3	613.572	-0.030	1	30	biogenic,in-vitro	KBEFHM
C[C@H]1CCc2c(N3CCC(OC(=O)[C@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)[C@@H](N)CCCNC(N)=N[N+](=O)[O-])CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32	ZINC000095539917	562755383	/nfs/dbraw/zinc/75/53/83/562755383.db2.gz	FSUDYZLRNBMGOS-GMWOSMDTSA-N	-1	3	762.757	-0.578	1	30		KBEFHM
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[O-]	ZINC000095559050	562762619	/nfs/dbraw/zinc/76/26/19/562762619.db2.gz	UAEDNKACPNPDRS-VABKMULXSA-N	-1	3	555.588	-0.515	1	30		KBEFHM
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)N[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)[O-])C(N)=O	ZINC000095581247	562772143	/nfs/dbraw/zinc/77/21/43/562772143.db2.gz	BHQDUEIUHBHLON-JGGKKDDOSA-N	-1	3	759.821	-0.343	1	30		KBEFHM
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@@H](O)C(=O)N[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)[O-])C(N)=O	ZINC000095584019	562773085	/nfs/dbraw/zinc/77/30/85/562773085.db2.gz	BHQDUEIUHBHLON-GXPIJPPGSA-N	-1	3	759.821	-0.343	1	30		KBEFHM
[NH3+][C@@H](CCC(=O)NCCCC(=O)[N-]C(=NOC(=O)CCCNC(=O)CC[C@H]([NH3+])C(=O)[O-])NCCc1ccccc1)C(=O)[O-]	ZINC000096908107	562799313	/nfs/dbraw/zinc/79/93/13/562799313.db2.gz	AYFYXCQBCUCYJB-PMACEKPBSA-N	-1	3	607.665	-0.234	1	30		KBEFHM
CON(CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@H]1CC[C@H]([NH+](C)C)[C@@H](C)O1	ZINC000096914166	562800685	/nfs/dbraw/zinc/80/06/85/562800685.db2.gz	WLIIRRSLUNWTNE-DQHSBORUSA-N	-1	3	687.747	-0.091	1	30		KBEFHM
CS(=O)(=O)N1CCN([C@@H](CNS(=O)(=O)c2ccc(OCc3cccc(C#N)c3)cc2)C(=O)N[O-])CC1	ZINC000114991191	562828736	/nfs/dbraw/zinc/82/87/36/562828736.db2.gz	OIUKNLHRLRYZSP-NRFANRHFSA-N	-1	3	537.620	-0.133	1	30		KBEFHM
CS(=O)(=O)N1CCN([C@@H](CNS(=O)(=O)c2ccc(OCc3ccc(C#N)cc3)cc2)C(=O)N[O-])CC1	ZINC000114991755	562828726	/nfs/dbraw/zinc/82/87/26/562828726.db2.gz	FRTIGTXSRUVYBM-NRFANRHFSA-N	-1	3	537.620	-0.133	1	30		KBEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCC5(CC4)NC(=O)NC5=O)nc3)NC(=O)[N-]C1=O)C2	ZINC000149815808	562842796	/nfs/dbraw/zinc/84/27/96/562842796.db2.gz	PANZEYSWCBBJCM-HHHXNRCGSA-N	-1	3	543.540	-0.146	1	30		KBEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(C(=O)N4CCNCC4)ccc3OC)NC(=O)[N-]C1=O)C2	ZINC000149839296	562842806	/nfs/dbraw/zinc/84/28/06/562842806.db2.gz	JHEFYCSEQOCCCA-AREMUKBSSA-N	-1	3	518.530	-0.270	1	30		KBEFHM
CN1C(=O)[C@@H](CCCCNC(=O)CCc2ccc([O-])c(I)c2)NC(=O)c2cccc(c2)CNC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@@H]1CCCNC(N)=[NH2+]	ZINC000150543843	562844314	/nfs/dbraw/zinc/84/43/14/562844314.db2.gz	VGMDMIGCTLKUIO-PVHODMMVSA-N	-1	3	877.738	-0.399	1	30		KBEFHM
CC1=C(Nc2ccc(O)cc2)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@H](N)[C@@H]3O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000150615517	562848801	/nfs/dbraw/zinc/84/88/01/562848801.db2.gz	SDDPACSKXXVCGC-RNAUXDPGSA-N	-1	3	718.569	-0.761	1	30		KBEFHM
CC1=C(Nc2ccc(O)cc2)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@H](N)[C@H]3O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000150615522	562848792	/nfs/dbraw/zinc/84/87/92/562848792.db2.gz	SDDPACSKXXVCGC-PXQLNTISSA-N	-1	3	718.569	-0.761	1	30		KBEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4C[C@H](O)CC4=O)ccc3OC)NC(=O)[N-]C1=O)C2	ZINC000167589005	562850970	/nfs/dbraw/zinc/85/09/70/562850970.db2.gz	RRQAZVHTWDKNLU-SGANQWHYSA-N	-1	3	505.487	-0.218	1	30		KBEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4C[C@@H](O)CC4=O)ccc3OC)NC(=O)[N-]C1=O)C2	ZINC000167590160	562850945	/nfs/dbraw/zinc/85/09/45/562850945.db2.gz	RRQAZVHTWDKNLU-ODCWNRFASA-N	-1	3	505.487	-0.218	1	30		KBEFHM
COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc3ccccc3)C[C@H]2C(=O)N[O-])cc1	ZINC000169330094	562858660	/nfs/dbraw/zinc/85/86/60/562858660.db2.gz	ICBMLKBSZHEXGD-VDGAXYAQSA-N	-1	3	519.580	-0.865	1	30		KBEFHM
Cc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc3ccccc3)C[C@H]2C(=O)N[O-])cc1	ZINC000169330658	562858746	/nfs/dbraw/zinc/85/87/46/562858746.db2.gz	FKNUGUJZQXFERU-IHPCNDPISA-N	-1	3	503.581	-0.566	1	30		KBEFHM
N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)N[O-])N(S(=O)(=O)c2ccc(Cl)cc2)C1	ZINC000169332202	562859142	/nfs/dbraw/zinc/85/91/42/562859142.db2.gz	NZEVMCVMAIYHQJ-WDSOQIARSA-N	-1	3	523.999	-0.221	1	30		KBEFHM
CC(=O)Oc1cccc2c1C(=O)[C@H]1[C@@H](O)[C@]3(OC(C)=O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3C[C@@H]1[C@]2(C)O	ZINC000169357682	562863948	/nfs/dbraw/zinc/86/39/48/562863948.db2.gz	AYXMRVCZXXCOGR-OSUDDTFISA-N	-1	3	530.530	-0.259	1	30		KBEFHM
CC(=O)Oc1cccc2c1C(=O)[C@H]1[C@@H](O)[C@]3(OC(C)=O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1[C@]2(C)O	ZINC000169357682	562863947	/nfs/dbraw/zinc/86/39/47/562863947.db2.gz	AYXMRVCZXXCOGR-OSUDDTFISA-N	-1	3	530.530	-0.259	1	30		KBEFHM
CC(=O)Oc1cccc2c1C(=O)[C@H]1[C@H](O)[C@]3(OC(C)=O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3C[C@@H]1[C@]2(C)O	ZINC000169357684	562863951	/nfs/dbraw/zinc/86/39/51/562863951.db2.gz	AYXMRVCZXXCOGR-LUNGNWFMSA-N	-1	3	530.530	-0.259	1	30		KBEFHM
CC(=O)Oc1cccc2c1C(=O)[C@H]1[C@H](O)[C@]3(OC(C)=O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1[C@]2(C)O	ZINC000169357684	562863950	/nfs/dbraw/zinc/86/39/50/562863950.db2.gz	AYXMRVCZXXCOGR-LUNGNWFMSA-N	-1	3	530.530	-0.259	1	30		KBEFHM
CC(=O)SC[C@H]1c2cccc(O)c2C(=O)[C@H]2[C@@H](O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000169365006	562864432	/nfs/dbraw/zinc/86/44/32/562864432.db2.gz	JGSDFRHUSOSNJE-MVILVLPCSA-N	-1	3	520.560	-0.923	1	30		KBEFHM
CC(=O)SC[C@H]1c2cccc(O)c2C(=O)[C@H]2[C@H](O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000169365008	562864425	/nfs/dbraw/zinc/86/44/25/562864425.db2.gz	JGSDFRHUSOSNJE-OKHBBWBHSA-N	-1	3	520.560	-0.923	1	30		KBEFHM
CCCSC[C@H]1c2cccc(O)c2C(=O)[C@H]2[C@@H](O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000169367199	562864556	/nfs/dbraw/zinc/86/45/56/562864556.db2.gz	VJPWUSWSYQBWHU-QHCUGHKJSA-N	-1	3	520.604	-0.059	1	30		KBEFHM
CCCSC[C@H]1c2cccc(O)c2C(=O)[C@H]2[C@H](O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000169367201	562864565	/nfs/dbraw/zinc/86/45/65/562864565.db2.gz	VJPWUSWSYQBWHU-RQTWDQOESA-N	-1	3	520.604	-0.059	1	30		KBEFHM