smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(S(=O)(=O)[N-]c2nc(N)nc(N3N=CC[C@@H]3C)n2)c(SCC(=O)[O-])cc1Cl	ZINC000008651885	525424668	/nfs/dbraw/zinc/42/46/68/525424668.db2.gz	BSQXMHXNJIAHEO-VIFPVBQESA-N	-2	0	471.952	1.978	40	0		JDABRL
O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000016401377	527647938	/nfs/dbraw/zinc/64/79/38/527647938.db2.gz	IJJYHGHAGHGUJP-BGYRXZFFSA-N	-2	0	472.494	1.582	40	0		JDABRL
CC(C)C[C@H](C(=O)[O-])N1C(=O)[C@H]2[C@@H](C1=O)C1C=CC2[C@H]2C(=O)N([C@@H](CC(C)C)C(=O)[O-])C(=O)[C@@H]21	ZINC000009404781	555163290	/nfs/dbraw/zinc/16/32/90/555163290.db2.gz	QVTBAJCUTAIVEU-WRAGJYJHSA-N	-2	0	474.510	1.003	40	0		JDABRL
Nc1nc2ccc(CSc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1	ZINC000009633571	555337403	/nfs/dbraw/zinc/33/74/03/555337403.db2.gz	ODCVTOPBKJUPAR-INIZCTEOSA-N	-2	0	456.480	1.845	40	0		JDABRL
O=C([O-])c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2C=CC3[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@H]32)cc1	ZINC000018271034	556317864	/nfs/dbraw/zinc/31/78/64/556317864.db2.gz	WMJXRVALCBVCSF-QLQTZTHHSA-N	-2	0	486.436	1.810	40	0		JDABRL
NC(=O)[C@@H]1CCCN1[C@@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc21	ZINC000105691465	569853301	/nfs/dbraw/zinc/85/33/01/569853301.db2.gz	LUEXQILLUDSFOP-SPLQCWDRSA-N	-2	0	454.483	1.849	40	0		JDABRL
COC(=O)c1ccc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1	ZINC000409102417	570128861	/nfs/dbraw/zinc/12/88/61/570128861.db2.gz	SSSGBFQGRMWLQZ-UHFFFAOYSA-N	-2	0	490.563	1.598	40	0		JDABRL
CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCC(=O)[O-]	ZINC000408587925	570208469	/nfs/dbraw/zinc/20/84/69/570208469.db2.gz	APIBIHMZYNMFHS-ONNFQVAWSA-N	-2	0	490.206	1.131	40	0		JDABRL
Cc1nc(N)[nH]c(=S)c1CCC(=O)Nc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000001644034	194130281	/nfs/dbraw/zinc/13/02/81/194130281.db2.gz	YZNGPSATXROSLO-CQSZACIVSA-N	-2	0	461.500	1.649	40	0		JDABRL
CC[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000001618703	194129622	/nfs/dbraw/zinc/12/96/22/194129622.db2.gz	FSIRXIHZBIXHKT-ABAIWWIYSA-N	-2	0	467.486	1.368	40	0	in-man	JDABRL
O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)[O-])cc1	ZINC000016401381	526306475	/nfs/dbraw/zinc/30/64/75/526306475.db2.gz	CZGJWZOWBWTXGQ-VXKWHMMOSA-N	-2	0	492.484	1.949	40	0		JDABRL
O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)[O-])cc1	ZINC000016401383	527647741	/nfs/dbraw/zinc/64/77/41/527647741.db2.gz	CZGJWZOWBWTXGQ-FGZHOGPDSA-N	-2	0	492.484	1.949	40	0		JDABRL
Cc1nc(N)[nH]c(=S)c1CCC(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000017014954	556204226	/nfs/dbraw/zinc/20/42/26/556204226.db2.gz	YZNGPSATXROSLO-AWEZNQCLSA-N	-2	0	461.500	1.649	40	0		JDABRL
Nc1nc2ccc(CSc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1	ZINC000017106166	556217058	/nfs/dbraw/zinc/21/70/58/556217058.db2.gz	ODCVTOPBKJUPAR-MRXNPFEDSA-N	-2	0	456.480	1.845	40	0		JDABRL
O=C([O-])c1cccc(CN2CC3(C2)CN(C(=O)c2cccc(C(=O)[O-])c2)C[C@@H]2C[C@@H](O)CN23)c1	ZINC000514290192	560030223	/nfs/dbraw/zinc/03/02/23/560030223.db2.gz	VCWYSELZKCDMND-LEWJYISDSA-N	-2	0	465.506	1.229	40	0	biogenic,in-vitro	JDABRL
CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC1	ZINC000100779171	569769824	/nfs/dbraw/zinc/76/98/24/569769824.db2.gz	CLBZNVIWUAKQAI-TWMKSMIVSA-N	-2	0	485.578	1.893	40	0		JDABRL
NC(=O)[C@@H]1CCCN1[C@@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])ccc21	ZINC000105690375	569853330	/nfs/dbraw/zinc/85/33/30/569853330.db2.gz	BWAZIXXSFLWCIY-STEAMIEHSA-N	-2	0	454.483	1.849	40	0		JDABRL
CCOC(=O)[C@@H](Cc1ccc(OCC(=O)[O-])cc1)NC(=O)CCc1ccc(OCC(=O)[O-])cc1	ZINC000248265661	570077304	/nfs/dbraw/zinc/07/73/04/570077304.db2.gz	DQVLQYFJILDJTF-HXUWFJFHSA-N	-2	0	473.478	1.837	40	0		JDABRL
COC(=O)[C@@H](Oc1ccc2c(c1)occ(-c1ccc(OCC(=O)OCC(=O)[O-])cc1)c2=O)C(=O)[O-]	ZINC000263583630	570170588	/nfs/dbraw/zinc/17/05/88/570170588.db2.gz	ONJSGDMOZABUQH-NRFANRHFSA-N	-2	0	486.385	1.472	40	0		JDABRL
O=C([O-])c1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2C=CC3[C@@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@H]32)c1	ZINC000004017398	194370317	/nfs/dbraw/zinc/37/03/17/194370317.db2.gz	ASCQVDXTCFAZGQ-ABPJMCOGSA-N	-2	0	486.436	1.810	40	0		JDABRL
CSCC[C@H](NC(=O)NCCCCCCNC(=O)N[C@@H](CCSC)C(=O)[O-])C(=O)[O-]	ZINC000016248624	525589604	/nfs/dbraw/zinc/58/96/04/525589604.db2.gz	FFMYTOQKCBJFEK-KBPBESRZSA-N	-2	0	466.626	1.558	40	0		JDABRL
O=C([N-]S(=O)(=O)c1ccccc1)NCCCCCCNC(=O)[N-]S(=O)(=O)c1ccccc1	ZINC000004945963	527640192	/nfs/dbraw/zinc/64/01/92/527640192.db2.gz	VXHROGRVQMJGNU-UHFFFAOYSA-N	-2	0	482.584	1.923	40	0		JDABRL
CC(C)C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@@H](C1=O)C1C=CC2[C@H]2C(=O)N([C@@H](CC(C)C)C(=O)[O-])C(=O)[C@@H]21	ZINC000009404783	555163342	/nfs/dbraw/zinc/16/33/42/555163342.db2.gz	QVTBAJCUTAIVEU-LIALUZOGSA-N	-2	0	474.510	1.003	40	0		JDABRL
O=C([O-])c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2C=CC3[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@@H]32)cc1	ZINC000013562140	555496213	/nfs/dbraw/zinc/49/62/13/555496213.db2.gz	WMJXRVALCBVCSF-CVUDOADXSA-N	-2	0	486.436	1.810	40	0		JDABRL
CC[C@@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000001618704	562921621	/nfs/dbraw/zinc/92/16/21/562921621.db2.gz	FSIRXIHZBIXHKT-XHDPSFHLSA-N	-2	0	467.486	1.368	40	0	in-man	JDABRL
CC(C)[C@H]([N-]C(=O)C(F)(F)F)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000008681554	569593036	/nfs/dbraw/zinc/59/30/36/569593036.db2.gz	SAVSLMGBKQKUAV-PMPSAXMXSA-N	-2	0	475.464	1.348	40	0		JDABRL
COc1ccc(-c2nn(-c3ccc(C(=O)[O-])cc3)cc2C(=O)NCC(=O)NCC(=O)[O-])cc1	ZINC000072238876	569701051	/nfs/dbraw/zinc/70/10/51/569701051.db2.gz	AQIQFUWEYDSOKK-UHFFFAOYSA-N	-2	0	452.423	1.177	40	0		JDABRL
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC1	ZINC000100775290	569769723	/nfs/dbraw/zinc/76/97/23/569769723.db2.gz	WJAYKERDJIGNJG-IVSAIRAKSA-N	-2	0	471.551	1.502	40	0		JDABRL
NC(=O)[C@@H]1CCCN1[C@@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])cc21	ZINC000105691468	569853341	/nfs/dbraw/zinc/85/33/41/569853341.db2.gz	LUEXQILLUDSFOP-KODHJQJWSA-N	-2	0	454.483	1.849	40	0		JDABRL
NC(=O)[C@@H]1CCCN1[C@@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])cc21	ZINC000105691477	569853345	/nfs/dbraw/zinc/85/33/45/569853345.db2.gz	LUEXQILLUDSFOP-QABNGEJJSA-N	-2	0	454.483	1.849	40	0		JDABRL
Cn1c([O-])c(C(c2ccc(C(=O)[O-])cc2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000409101529	570128538	/nfs/dbraw/zinc/12/85/38/570128538.db2.gz	YSTPPPFQOLJMQW-UHFFFAOYSA-N	-3	0	476.536	1.510	40	0		JDABRL
COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCC(=O)[O-]	ZINC000409135315	570142013	/nfs/dbraw/zinc/14/20/13/570142013.db2.gz	UITVSVHQFYRVCY-ONNFQVAWSA-N	-2	0	493.231	1.884	40	0		JDABRL
CC(=O)Nc1cc(OCC(=O)[O-])ccc1S(=O)(=O)c1ccc(OCC(=O)[O-])cc1NC(C)=O	ZINC000001688979	194131644	/nfs/dbraw/zinc/13/16/44/194131644.db2.gz	LHTWYLPKDGCDKI-UHFFFAOYSA-N	-2	0	480.451	1.363	40	0		JDABRL
Cc1ccc(S(=O)(=O)Oc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(N)c32)cc1	ZINC000001733877	194132453	/nfs/dbraw/zinc/13/24/53/194132453.db2.gz	ZIQWUYNDHGXLIN-UHFFFAOYSA-N	-2	0	473.506	1.992	40	0	in-vitro	JDABRL
O=S(=O)([O-])CCCOc1ccc(S(=O)(=O)c2ccc(OCCCS(=O)(=O)[O-])cc2)cc1	ZINC000003172559	194234377	/nfs/dbraw/zinc/23/43/77/194234377.db2.gz	BCDSMKODXHYFFL-UHFFFAOYSA-N	-2	0	494.565	1.833	40	0		JDABRL
CC(C)(Oc1ccc([C@@H](O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)c2ccc(Cl)cc2)cc1)C(=O)[O-]	ZINC000044963337	519377194	/nfs/dbraw/zinc/37/71/94/519377194.db2.gz	MYNDGFQJJNDCJU-SPGUCQGKSA-N	-2	0	496.896	1.580	40	0	in-vitro	JDABRL
CC(C)C[C@@H](C(=O)[O-])N1C(=O)[C@H]2[C@H](C1=O)C1C=CC2[C@@H]2C(=O)N([C@@H](CC(C)C)C(=O)[O-])C(=O)[C@H]21	ZINC000009404782	555163335	/nfs/dbraw/zinc/16/33/35/555163335.db2.gz	QVTBAJCUTAIVEU-MJOCZKJESA-N	-2	0	474.510	1.003	40	0		JDABRL
CC(C)(C)OC(=O)NCCCCCC(=O)NCCCC[C@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	ZINC000022052501	555866566	/nfs/dbraw/zinc/86/65/66/555866566.db2.gz	LBCVPQNRDSBAQA-OAHLLOKOSA-N	-3	0	475.539	1.282	40	0	in-vitro	JDABRL
O=C([O-])c1cccc(CN2CC3(C2)CN(C(=O)c2cccc(C(=O)[O-])c2)C[C@H]2C[C@@H](O)CN23)c1	ZINC000514290209	560030494	/nfs/dbraw/zinc/03/04/94/560030494.db2.gz	VCWYSELZKCDMND-NHCUHLMSSA-N	-2	0	465.506	1.229	40	0	biogenic,in-vitro	JDABRL
CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC1	ZINC000100771691	569769439	/nfs/dbraw/zinc/76/94/39/569769439.db2.gz	LSNUOLLEUCBRTQ-UIBIWLFHSA-N	-2	0	485.578	1.893	40	0		JDABRL
Cn1c([O-])c(C(c2cccc(F)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000409088362	570123916	/nfs/dbraw/zinc/12/39/16/570123916.db2.gz	LHECQXFZFKZCKA-UHFFFAOYSA-N	-2	0	450.517	1.950	40	0		JDABRL
Cc1cc(S(=O)(=O)[N-]c2nc(N)nc(N3CCOCC3)n2)c(SCC(=O)[O-])cc1Cl	ZINC000001638033	194130122	/nfs/dbraw/zinc/13/01/22/194130122.db2.gz	AMIWKOQKHREBOX-UHFFFAOYSA-N	-2	0	474.952	1.230	40	0		JDABRL
O=C([O-])c1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2C=CC3[C@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@@H]32)c1	ZINC000004017399	194370179	/nfs/dbraw/zinc/37/01/79/194370179.db2.gz	ASCQVDXTCFAZGQ-CVUDOADXSA-N	-2	0	486.436	1.810	40	0		JDABRL
Cc1cc(S(=O)(=O)[N-]c2nc(N)nc(N3N=CC[C@H]3C)n2)c(SCC(=O)[O-])cc1Cl	ZINC000005729368	194407043	/nfs/dbraw/zinc/40/70/43/194407043.db2.gz	BSQXMHXNJIAHEO-SECBINFHSA-N	-2	0	471.952	1.978	40	0		JDABRL
O=S(=O)([O-])c1ccc(-c2nc(-c3ccccn3)nnc2-c2coc(S(=O)(=O)[O-])c2)o1	ZINC000008737711	569602104	/nfs/dbraw/zinc/60/21/04/569602104.db2.gz	VUNYZSIAQRRINR-UHFFFAOYSA-N	-2	0	450.410	1.947	40	0		JDABRL
O=S(=O)([N-][C@@H]1CN(Cc2ccccc2)C[C@H]1[N-]S(=O)(=O)C(F)(F)F)C(F)(F)F	ZINC000097758872	569745810	/nfs/dbraw/zinc/74/58/10/569745810.db2.gz	GUZGKWARJHCAQB-GHMZBOCLSA-N	-2	0	455.402	1.118	40	0		JDABRL
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC1	ZINC000100773032	569769598	/nfs/dbraw/zinc/76/95/98/569769598.db2.gz	FIUVZNZTZNDYCW-RPUYLAQPSA-N	-2	0	485.578	1.893	40	0		JDABRL
NC(=O)[C@@H]1CCCN1[C@@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])ccc21	ZINC000105690373	569853297	/nfs/dbraw/zinc/85/32/97/569853297.db2.gz	BWAZIXXSFLWCIY-LVFSCSRESA-N	-2	0	454.483	1.849	40	0		JDABRL
O=C([O-])COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1Br	ZINC000408595477	569966235	/nfs/dbraw/zinc/96/62/35/569966235.db2.gz	XBZFWHDVTFUQLJ-YCRREMRBSA-N	-2	0	478.049	1.652	40	0		JDABRL
CCn1c(SC(=Cc2c([O-])[nH]c(=O)[nH]c2=O)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1	ZINC000408632769	569984051	/nfs/dbraw/zinc/98/40/51/569984051.db2.gz	KGZCBUFGNIJCGK-MDWZMJQESA-N	-2	0	461.456	1.025	40	0		JDABRL
Cn1c([O-])c(C(c2ccccc2F)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000409103757	570129376	/nfs/dbraw/zinc/12/93/76/570129376.db2.gz	FQBJECXXFCRGGO-UHFFFAOYSA-N	-2	0	450.517	1.950	40	0		JDABRL
CC[C@@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000001618702	194129469	/nfs/dbraw/zinc/12/94/69/194129469.db2.gz	FSIRXIHZBIXHKT-NHYWBVRUSA-N	-2	0	467.486	1.368	40	0	in-man	JDABRL
O=C([O-])c1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2C=CC3[C@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@H]32)c1	ZINC000004017397	194370289	/nfs/dbraw/zinc/37/02/89/194370289.db2.gz	ASCQVDXTCFAZGQ-QLQTZTHHSA-N	-2	0	486.436	1.810	40	0		JDABRL
CSCC[C@@H](NC(=O)NCCCCCCNC(=O)N[C@H](CCSC)C(=O)[O-])C(=O)[O-]	ZINC000016248626	525547743	/nfs/dbraw/zinc/54/77/43/525547743.db2.gz	FFMYTOQKCBJFEK-ZIAGYGMSSA-N	-2	0	466.626	1.558	40	0		JDABRL
Cc1ccc(S(=O)(=O)[N-]C(=O)NCCCN(C)C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000016310176	525560754	/nfs/dbraw/zinc/56/07/54/525560754.db2.gz	RBLYXCDRPDUVJL-UHFFFAOYSA-N	-2	0	482.584	1.712	40	0		JDABRL
Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCCN(C(=O)[N-]S(=O)(=O)c3ccc(C)cc3)CC2)cc1	ZINC000016310140	525561845	/nfs/dbraw/zinc/56/18/45/525561845.db2.gz	IYBPILINTHRANU-UHFFFAOYSA-N	-2	0	494.595	1.808	40	0		JDABRL
Cc1nc(C)c2nc(CN(C)c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1	ZINC000071404939	526756424	/nfs/dbraw/zinc/75/64/24/526756424.db2.gz	FCHFBNFJWTVVAV-QGZVFWFLSA-N	-2	0	452.471	1.721	40	0		JDABRL
O=S(=O)([O-])CCCOCCSc1nnc(SCCOCCCS(=O)(=O)[O-])s1	ZINC000016136355	527261130	/nfs/dbraw/zinc/26/11/30/527261130.db2.gz	BFQWUBJMWRTVCZ-UHFFFAOYSA-N	-2	0	482.649	1.311	40	0		JDABRL
O=S(=O)([O-])CCCSC(=S)N1CCN(C(=S)SCCCS(=O)(=O)[O-])CC1	ZINC000016138137	527261223	/nfs/dbraw/zinc/26/12/23/527261223.db2.gz	VSAQNJNVMOTUJA-UHFFFAOYSA-N	-2	0	482.718	1.196	40	0		JDABRL
O=C([O-])c1cc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)ccc1Cl	ZINC000013093544	556286379	/nfs/dbraw/zinc/28/63/79/556286379.db2.gz	SKRDIZWJDCSXGT-UHFFFAOYSA-N	-2	0	497.334	1.647	40	0		JDABRL
O=C([O-])c1ccc(CNC(=O)CSc2ncnn2CC(=O)NCc2ccc(C(=O)[O-])cc2)cc1	ZINC000019141814	556331700	/nfs/dbraw/zinc/33/17/00/556331700.db2.gz	QUTMOLFHDJXPBY-UHFFFAOYSA-N	-2	0	483.506	1.399	40	0		JDABRL
CC(C)[C@@H]([N-]C(=O)C(F)(F)F)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000008681555	569592954	/nfs/dbraw/zinc/59/29/54/569592954.db2.gz	SAVSLMGBKQKUAV-OAGGEKHMSA-N	-2	0	475.464	1.348	40	0		JDABRL
Cc1ccc(S(=O)(=O)N(CCCN(CC(=O)[O-])S(=O)(=O)c2ccc(C)cc2)CC(=O)[O-])cc1	ZINC000068604361	569691450	/nfs/dbraw/zinc/69/14/50/569691450.db2.gz	IWYAFSBDZZMRDA-UHFFFAOYSA-N	-2	0	498.579	1.544	40	0		JDABRL
O=S(=O)([N-][C@H]1CN(Cc2ccccc2)C[C@@H]1[N-]S(=O)(=O)C(F)(F)F)C(F)(F)F	ZINC000097758879	569745897	/nfs/dbraw/zinc/74/58/97/569745897.db2.gz	GUZGKWARJHCAQB-QWRGUYRKSA-N	-2	0	455.402	1.118	40	0		JDABRL
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC1	ZINC000100773035	569769578	/nfs/dbraw/zinc/76/95/78/569769578.db2.gz	FIUVZNZTZNDYCW-LFRCEIEQSA-N	-2	0	485.578	1.893	40	0		JDABRL
NC(=O)[C@@H]1CCCN1[C@@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])ccc21	ZINC000105690378	569853314	/nfs/dbraw/zinc/85/33/14/569853314.db2.gz	BWAZIXXSFLWCIY-VVWQDTPRSA-N	-2	0	454.483	1.849	40	0		JDABRL
NC(=O)[C@@H]1CCCN1[C@@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])ccc21	ZINC000105690383	569853333	/nfs/dbraw/zinc/85/33/33/569853333.db2.gz	BWAZIXXSFLWCIY-QGWWYQLQSA-N	-2	0	454.483	1.849	40	0		JDABRL
CCOC(=O)[C@H](Cc1ccc(OCC(=O)[O-])cc1)NC(=O)CCc1ccc(OCC(=O)[O-])cc1	ZINC000248265656	570077287	/nfs/dbraw/zinc/07/72/87/570077287.db2.gz	DQVLQYFJILDJTF-FQEVSTJZSA-N	-2	0	473.478	1.837	40	0		JDABRL
COC(=O)[C@H](Oc1ccc2c(c1)occ(-c1ccc(OCC(=O)OCC(=O)[O-])cc1)c2=O)C(=O)[O-]	ZINC000263583631	570170608	/nfs/dbraw/zinc/17/06/08/570170608.db2.gz	ONJSGDMOZABUQH-OAQYLSRUSA-N	-2	0	486.385	1.472	40	0		JDABRL
CC(C)(Oc1ccc([C@H](O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)c2ccc(Cl)cc2)cc1)C(=O)[O-]	ZINC000044963335	519379033	/nfs/dbraw/zinc/37/90/33/519379033.db2.gz	MYNDGFQJJNDCJU-WCBHIPQGSA-N	-2	0	496.896	1.580	40	0	in-vitro	JDABRL
Cc1ccc(S(=O)(=O)[N-]C(=O)NCCCNC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000016310180	525561171	/nfs/dbraw/zinc/56/11/71/525561171.db2.gz	QWSPVXWYDMHCGY-UHFFFAOYSA-N	-2	0	468.557	1.370	40	0		JDABRL
Cc1ccc(S(=O)(=O)[N-]C(=O)OCCOC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000016310252	525562331	/nfs/dbraw/zinc/56/23/31/525562331.db2.gz	IMEVBGPVXIUZQZ-UHFFFAOYSA-N	-2	0	456.498	1.833	40	0		JDABRL
O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000016401373	526306688	/nfs/dbraw/zinc/30/66/88/526306688.db2.gz	IJJYHGHAGHGUJP-PMACEKPBSA-N	-2	0	472.494	1.582	40	0		JDABRL
O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)CCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000016401375	527647874	/nfs/dbraw/zinc/64/78/74/527647874.db2.gz	IJJYHGHAGHGUJP-WOJBJXKFSA-N	-2	0	472.494	1.582	40	0		JDABRL
CC(C)(C)OC(=O)NCCCCCC(=O)NCCCC[C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	ZINC000022052506	555866562	/nfs/dbraw/zinc/86/65/62/555866562.db2.gz	LBCVPQNRDSBAQA-HNNXBMFYSA-N	-3	0	475.539	1.282	40	0	in-vitro	JDABRL
Nc1cccc(N2C(=O)c3cc(S(=O)(=O)[O-])cc4c(N)c(S(=O)(=O)[O-])cc(c43)C2=O)c1	ZINC000016399276	556137454	/nfs/dbraw/zinc/13/74/54/556137454.db2.gz	AGLAJUYPJNABOR-UHFFFAOYSA-N	-2	0	463.449	1.298	40	0		JDABRL
O=C([O-])[C@@H]1[C@@H]2C=C[C@H]([C@@H]1C(=O)OCc1cccnc1)[C@H](C(=O)[O-])[C@H]2C(=O)OCc1cccnc1	ZINC000033691115	569630820	/nfs/dbraw/zinc/63/08/20/569630820.db2.gz	UKHOJWHYTHWJTO-OROIIQQLSA-N	-2	0	466.446	1.713	40	0		JDABRL
O=C([O-])[C@@H]1[C@@H]2C=C[C@@H]([C@H](C(=O)[O-])[C@@H]2C(=O)OCCc2ccccn2)[C@@H]1C(=O)OCCc1ccccn1	ZINC000035073303	569674254	/nfs/dbraw/zinc/67/42/54/569674254.db2.gz	FMMVGFZISSYBQW-PZENNZQWSA-N	-2	0	494.500	1.798	40	0		JDABRL
Cc1nc(C)c2nc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1	ZINC000071404938	569697078	/nfs/dbraw/zinc/69/70/78/569697078.db2.gz	FCHFBNFJWTVVAV-KRWDZBQOSA-N	-2	0	452.471	1.721	40	0		JDABRL
O=C([O-])COc1ccc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1I	ZINC000409138908	570143582	/nfs/dbraw/zinc/14/35/82/570143582.db2.gz	JOVTVXRCFRQPMW-ONNFQVAWSA-N	-2	0	463.205	1.876	40	0		JDABRL
CC(=O)[N-]S(=O)(=O)c1ccc(OCCCOc2ccc(S(=O)(=O)[N-]C(C)=O)cc2)cc1	ZINC000001664035	194130794	/nfs/dbraw/zinc/13/07/94/194130794.db2.gz	KMTYJOJNBCQXEA-UHFFFAOYSA-N	-2	0	470.525	1.184	40	0		JDABRL
CC(=O)N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-]	ZINC000004289580	194387201	/nfs/dbraw/zinc/38/72/01/194387201.db2.gz	CDXURJOCZAIXFK-SECBINFHSA-N	-2	0	475.020	1.733	40	0		JDABRL
CN(CC(=O)[O-])S(=O)(=O)CCCCCCCCCCCCS(=O)(=O)N(C)CC(=O)[O-]	ZINC000016188486	522530516	/nfs/dbraw/zinc/53/05/16/522530516.db2.gz	LJWCISRUVVKDOE-UHFFFAOYSA-N	-2	0	472.626	1.580	40	0		JDABRL
CSCC[C@@H](NC(=O)NCCCCCCNC(=O)N[C@@H](CCSC)C(=O)[O-])C(=O)[O-]	ZINC000016248628	525547899	/nfs/dbraw/zinc/54/78/99/525547899.db2.gz	FFMYTOQKCBJFEK-OKILXGFUSA-N	-2	0	466.626	1.558	40	0		JDABRL
O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)[O-])cc1	ZINC000016401385	527648091	/nfs/dbraw/zinc/64/80/91/527648091.db2.gz	CZGJWZOWBWTXGQ-SZPZYZBQSA-N	-2	0	492.484	1.949	40	0		JDABRL
CC(C)C[C@@H](C(=O)[O-])N1C(=O)[C@H]2[C@H](C1=O)C1C=CC2[C@H]2C(=O)N([C@@H](CC(C)C)C(=O)[O-])C(=O)[C@H]21	ZINC000009404780	555163282	/nfs/dbraw/zinc/16/32/82/555163282.db2.gz	QVTBAJCUTAIVEU-FXVCJHECSA-N	-2	0	474.510	1.003	40	0		JDABRL
O=C([O-])c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2C=CC3[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@H]32)cc1	ZINC000013562138	555496197	/nfs/dbraw/zinc/49/61/97/555496197.db2.gz	WMJXRVALCBVCSF-ABPJMCOGSA-N	-2	0	486.436	1.810	40	0		JDABRL
CC[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000001618705	562921676	/nfs/dbraw/zinc/92/16/76/562921676.db2.gz	FSIRXIHZBIXHKT-IAQYHMDHSA-N	-2	0	467.486	1.368	40	0	in-man	JDABRL
CC(C)[C@H]([N-]C(=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000008681552	562951238	/nfs/dbraw/zinc/95/12/38/562951238.db2.gz	SAVSLMGBKQKUAV-JYJNAYRXSA-N	-2	0	475.464	1.348	40	0		JDABRL
O=C([O-])[C@@H]1[C@@H]2C=C[C@@H]([C@H](C(=O)[O-])[C@@H]2C(=O)OCc2cccnc2)[C@@H]1C(=O)OCc1cccnc1	ZINC000033691114	569630812	/nfs/dbraw/zinc/63/08/12/569630812.db2.gz	UKHOJWHYTHWJTO-KYRVCDIISA-N	-2	0	466.446	1.713	40	0		JDABRL
O=C([O-])[C@@H]1[C@@H]2C=C[C@H]([C@@H]1C(=O)OCCc1ccccn1)[C@H](C(=O)[O-])[C@H]2C(=O)OCCc1ccccn1	ZINC000035073304	569674256	/nfs/dbraw/zinc/67/42/56/569674256.db2.gz	FMMVGFZISSYBQW-BPIQYHPVSA-N	-2	0	494.500	1.798	40	0		JDABRL
O=CN[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-]	ZINC000077292820	569705743	/nfs/dbraw/zinc/70/57/43/569705743.db2.gz	VHMVURRYXKQJID-QMMMGPOBSA-N	-2	0	460.993	1.343	40	0	in-vitro	JDABRL
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC1	ZINC000100773960	569769577	/nfs/dbraw/zinc/76/95/77/569769577.db2.gz	LSNUOLLEUCBRTQ-DFGXFYAUSA-N	-2	0	485.578	1.893	40	0		JDABRL
NC(=O)[C@@H]1CCCN1[C@@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])cc21	ZINC000105691473	569853323	/nfs/dbraw/zinc/85/33/23/569853323.db2.gz	LUEXQILLUDSFOP-TUFGIGEDSA-N	-2	0	454.483	1.849	40	0		JDABRL
O=C([O-])CN1C(=O)N/C(=C/c2cc(Br)c([O-])c(I)c2)C1=O	ZINC000408595076	569966010	/nfs/dbraw/zinc/96/60/10/569966010.db2.gz	VNXRCNCMTAZGJK-FPYGCLRLSA-N	-2	0	467.013	1.737	40	0		JDABRL
O=C([O-])[C@H](CSSC[C@H](C(=O)[O-])N1C(=O)CSC1=S)[C@H]1C(=O)CSC1=S	ZINC000245229190	570055952	/nfs/dbraw/zinc/05/59/52/570055952.db2.gz	PZGFMVDBEHRHRC-KCRUCZTKSA-N	-2	0	471.650	1.642	40	0		JDABRL