smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1ccc(NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NCP(=O)([O-])[O-])cc1	ZINC000001534882	562920601	/nfs/dbraw/zinc/92/06/01/562920601.db2.gz	JDKUZYYBXRCCFM-NRFANRHFSA-N	-3	3	454.419	3.326	1	0		JGAFHL
O=C([O-])c1cccc2nc(N3CCOCC3)n(Cc3ccc(-c4ccccc4-c4nnn[n-]4)cc3)c21	ZINC000013832286	562999589	/nfs/dbraw/zinc/99/95/89/562999589.db2.gz	IQZBZEIJUUZHGP-UHFFFAOYSA-N	-2	3	481.516	3.467	1	0		JGAFHL
O=C([O-])c1cccc2nc(N3CCOCC3)n(Cc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c21	ZINC000013832286	562999590	/nfs/dbraw/zinc/99/95/90/562999590.db2.gz	IQZBZEIJUUZHGP-UHFFFAOYSA-N	-2	3	481.516	3.467	1	0		JGAFHL
CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncccc1NC(=O)C(=O)[O-]	ZINC000013832867	563000156	/nfs/dbraw/zinc/00/01/56/563000156.db2.gz	WUSQYYCZRQFMRE-UHFFFAOYSA-N	-2	3	457.494	3.368	1	0		JGAFHL
CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncccc1NC(=O)C(=O)[O-]	ZINC000013832867	563000158	/nfs/dbraw/zinc/00/01/58/563000158.db2.gz	WUSQYYCZRQFMRE-UHFFFAOYSA-N	-2	3	457.494	3.368	1	0		JGAFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4N)c3[O-])nc2c1	ZINC000014957019	563007774	/nfs/dbraw/zinc/00/77/74/563007774.db2.gz	KLIWSPNZLMZLEF-AWEZNQCLSA-N	-2	3	459.462	3.112	1	0		JGAFHL
NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4N)c3[O-])[nH]c2c1	ZINC000014957019	563007775	/nfs/dbraw/zinc/00/77/75/563007775.db2.gz	KLIWSPNZLMZLEF-AWEZNQCLSA-N	-2	3	459.462	3.112	1	0		JGAFHL
O=P([O-])([O-])C(O)(CCn1c2ccccc2c2c1-c1ccccc1SCC2)P(=O)([O-])[O-]	ZINC000040952318	563159920	/nfs/dbraw/zinc/15/99/20/563159920.db2.gz	HBZXHMYFJPFCBO-UHFFFAOYSA-N	-4	3	469.392	3.348	1	0		JGAFHL
CCNC(=O)c1[nH]nc(-c2cc(Cl)c([O-])cc2[O-])c1-c1cccc(CN2CCOCC2)c1	ZINC000014974828	563010158	/nfs/dbraw/zinc/01/01/58/563010158.db2.gz	VKCVWIQVZOTIMF-UHFFFAOYSA-N	-2	3	456.930	3.390	1	0		JGAFHL
CCNC(=O)c1noc(-c2cc(Cl)c([O-])cc2[O-])c1-c1cccc(N2CCN(C(C)=O)CC2)c1	ZINC000028966097	563089317	/nfs/dbraw/zinc/08/93/17/563089317.db2.gz	CGYHHHYPYXCZEK-UHFFFAOYSA-N	-2	3	484.940	3.491	1	0		JGAFHL
N[C@H](c1ccccc1)[P@](=O)([O-])C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000029209632	563098490	/nfs/dbraw/zinc/09/84/90/563098490.db2.gz	AMVYHACYWKNDDZ-SGNDLWITSA-N	-2	3	496.500	3.002	1	0		JGAFHL
Cc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)[C@@](O)(CC(=O)[O-])CCCC2	ZINC000029393816	563101990	/nfs/dbraw/zinc/10/19/90/563101990.db2.gz	JHTYCFLTOBUUJG-VWLOTQADSA-N	-2	3	458.522	3.476	1	0		JGAFHL
Cc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)[C@@](O)(CC(=O)[O-])CCCC2	ZINC000029393816	563101992	/nfs/dbraw/zinc/10/19/92/563101992.db2.gz	JHTYCFLTOBUUJG-VWLOTQADSA-N	-2	3	458.522	3.476	1	0		JGAFHL
CC(C)(C)OC(=O)N1CCC([C@@H]([N-]S(=O)(=O)c2ccc(-c3ccccn3)s2)C(=O)[O-])CC1	ZINC000040394919	563138912	/nfs/dbraw/zinc/13/89/12/563138912.db2.gz	XPHVGSCFPZLZJB-GOSISDBHSA-N	-2	3	481.596	3.189	1	0		JGAFHL
CCCCn1cc2c(n1)nc([N-]C(=O)Nc1ccc(S(=O)(=O)[O-])cc1)n1nc(-c3ccco3)nc21	ZINC000013472360	562965865	/nfs/dbraw/zinc/96/58/65/562965865.db2.gz	CUKROFJHIKPBQG-UHFFFAOYSA-N	-2	3	496.509	3.425	1	0		JGAFHL
O=C(NC1CCC1)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[n-]c3=O)cc2Cl)ccc1[O-]	ZINC000013487256	562967693	/nfs/dbraw/zinc/96/76/93/562967693.db2.gz	JELUGDNGORLMQT-UHFFFAOYSA-N	-2	3	463.277	3.008	1	0		JGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)OCCCc2ccc(O)cc2)cc1[O-]	ZINC000013760678	562989457	/nfs/dbraw/zinc/98/94/57/562989457.db2.gz	DWKWEQIKOVHMQW-UHFFFAOYSA-N	-4	3	452.415	3.228	1	0		JGAFHL
O=C([O-])c1ccc(NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NCP(=O)([O-])[O-])cc1	ZINC000013900386	563004413	/nfs/dbraw/zinc/00/44/13/563004413.db2.gz	JDKUZYYBXRCCFM-OAQYLSRUSA-N	-3	3	454.419	3.326	1	0		JGAFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(F)ccc4O)c3[O-])nc2c1	ZINC000014956756	563007624	/nfs/dbraw/zinc/00/76/24/563007624.db2.gz	DYRLXWPGPHQSRF-ZDUSSCGKSA-N	-2	3	478.436	3.374	1	0		JGAFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4CO)c3[O-])nc2c1	ZINC000014957054	563007770	/nfs/dbraw/zinc/00/77/70/563007770.db2.gz	BUBSNNUJBMVCTO-MRXNPFEDSA-N	-2	3	474.473	3.022	1	0		JGAFHL
NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4CO)c3[O-])[nH]c2c1	ZINC000014957054	563007771	/nfs/dbraw/zinc/00/77/71/563007771.db2.gz	BUBSNNUJBMVCTO-MRXNPFEDSA-N	-2	3	474.473	3.022	1	0		JGAFHL
O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](NCP(=O)([O-])[O-])C1CCCCC1	ZINC000026655401	563032361	/nfs/dbraw/zinc/03/23/61/563032361.db2.gz	PLBVLVOORHYKJM-VXKWHMMOSA-N	-3	3	474.494	3.139	1	0		JGAFHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(OCCCNc3nc(N)[n-]c(=O)c3N=O)cc2)cc1	ZINC000027733261	563050803	/nfs/dbraw/zinc/05/08/03/563050803.db2.gz	XYZLFVCQNWLBJR-UHFFFAOYSA-N	-2	3	458.500	3.153	1	0		JGAFHL
O=c1c(CCO)c(-c2cc(Cl)ccc2[O-])c2cc(C(F)(F)F)ccc2n1Cc1nnn[n-]1	ZINC000028523351	563066817	/nfs/dbraw/zinc/06/68/17/563066817.db2.gz	SAUCOGITCIJPAS-UHFFFAOYSA-N	-2	3	465.819	3.143	1	0		JGAFHL
O=c1c(CCO)c(-c2cc(Cl)ccc2[O-])c2cc(C(F)(F)F)ccc2n1Cc1nn[n-]n1	ZINC000028523351	563066818	/nfs/dbraw/zinc/06/68/18/563066818.db2.gz	SAUCOGITCIJPAS-UHFFFAOYSA-N	-2	3	465.819	3.143	1	0		JGAFHL
C[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(-c2oc3cc([O-])cc([O-])c3c(=O)c2O)ccc1O	ZINC000028966287	563089382	/nfs/dbraw/zinc/08/93/82/563089382.db2.gz	ZSXXNVLFFDCMAS-SNVBAGLBSA-N	-2	3	473.434	3.101	1	0		JGAFHL
CC(=O)c1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c(-c3cccs3)nn(CCC(C)C)c1=O)[N-]2	ZINC000029128781	563096506	/nfs/dbraw/zinc/09/65/06/563096506.db2.gz	UWKJBHGCJWYBBF-UHFFFAOYSA-N	-2	3	486.575	3.487	1	0		JGAFHL
O=C1[N-]C(=O)c2c1c1c3cc(O)ccc3n(CCc3nnn[n-]3)c1cc2-c1ccccc1Cl	ZINC000038429910	563134372	/nfs/dbraw/zinc/13/43/72/563134372.db2.gz	FGWIZMZCHKMCBT-UHFFFAOYSA-N	-2	3	458.865	3.460	1	0		JGAFHL
CC(C)(C)OC(=O)N1CCC([C@@H]([N-]S(=O)(=O)c2ccc(-c3ccncc3)s2)C(=O)[O-])CC1	ZINC000040394493	563138790	/nfs/dbraw/zinc/13/87/90/563138790.db2.gz	GBXQLEQZNNXPFU-GOSISDBHSA-N	-2	3	481.596	3.189	1	0		JGAFHL
CC(C)OC(=O)N1CCC([C@@H]([N-]S(=O)(=O)c2ccc(-c3ccc(O)cc3)s2)C(=O)[O-])CC1	ZINC000040896076	563153969	/nfs/dbraw/zinc/15/39/69/563153969.db2.gz	ZVKAVYCKILWYEA-LJQANCHMSA-N	-2	3	482.580	3.109	1	0		JGAFHL
CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)[O-])[C@H](O)CCCC(=O)[O-]	ZINC000038852454	571753775	/nfs/dbraw/zinc/75/37/75/571753775.db2.gz	RWLDHKGRPLNPBN-DSJHTHEWSA-N	-2	3	494.654	3.203	1	0	endogenous,in-man	JGAFHL
CCCCC/C=C/C/C=C/C=C/C=C/[C@H](SC[C@H](N)C(=O)NCC(=O)[O-])[C@H](O)CCCC(=O)[O-]	ZINC000003873101	560190988	/nfs/dbraw/zinc/19/09/88/560190988.db2.gz	YEESKJGWJFYOOK-RLAHYLEJSA-N	-2	3	496.670	3.427	1	0	in-vitro	JGAFHL
COc1cc([C@H]2Oc3cc(-c4oc5cc([O-])cc([O-])c5c(=O)c4O)ccc3O[C@H]2CO)ccc1O	ZINC000001630830	562921835	/nfs/dbraw/zinc/92/18/35/562921835.db2.gz	BVKQRAYKLBRNIK-GBXCKJPGSA-N	-2	3	480.425	3.164	1	0	endogenous,in-man	JGAFHL
CCCCc1nc(C)c(CC(=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000001890616	562923994	/nfs/dbraw/zinc/92/39/94/562923994.db2.gz	SFYJUVQABJLSPV-UHFFFAOYSA-N	-2	3	458.522	3.417	1	0		JGAFHL
CCCCc1nc(C)c(CC(=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000001890616	562923996	/nfs/dbraw/zinc/92/39/96/562923996.db2.gz	SFYJUVQABJLSPV-UHFFFAOYSA-N	-2	3	458.522	3.417	1	0		JGAFHL
COc1cc([C@H]2Oc3ccc(-c4cc(=O)c5c([O-])cc([O-])cc5o4)cc3O[C@@H]2CO)ccc1O	ZINC000014442034	563005919	/nfs/dbraw/zinc/00/59/19/563005919.db2.gz	NMICSFNNFDNGEL-ILBGXUMGSA-N	-2	3	464.426	3.459	1	0	biogenic,in-vitro	JGAFHL
O=P([O-])([O-])[C@H](Cc1cccc2c1OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1	ZINC000026006181	563021641	/nfs/dbraw/zinc/02/16/41/563021641.db2.gz	XVTHDQIYTRAPLI-RBBKRZOGSA-N	-3	3	493.460	3.215	1	0		JGAFHL
O=P([O-])([O-])[C@H](Cc1cccc2c1OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[n-]n1	ZINC000026006181	563021642	/nfs/dbraw/zinc/02/16/42/563021642.db2.gz	XVTHDQIYTRAPLI-RBBKRZOGSA-N	-3	3	493.460	3.215	1	0		JGAFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc(C[C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(F)ccc4O)c3[O-])nc2c1	ZINC000028572590	563071309	/nfs/dbraw/zinc/07/13/09/563071309.db2.gz	JENRZODLBJIWCK-ZDUSSCGKSA-N	-2	3	492.463	3.449	1	0		JGAFHL
CC(C)OC(=O)N1CCC([C@@H]([N-]S(=O)(=O)c2ccc(-c3ccccc3)s2)C(=O)[O-])CC1	ZINC000040895578	563153828	/nfs/dbraw/zinc/15/38/28/563153828.db2.gz	UPNGQGNTHSPTJW-LJQANCHMSA-N	-2	3	466.581	3.404	1	0		JGAFHL
O=C1[N-]C(=O)/C(=C\NCc2ccc(-c3ccccn3)c([O-])c2)c2cc(I)ccc21	ZINC000040980559	563162541	/nfs/dbraw/zinc/16/25/41/563162541.db2.gz	YAHWXTXIQYBMGR-PDGQHHTCSA-N	-2	3	497.292	3.460	1	0		JGAFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(CO)c4)c3[O-])nc2c1	ZINC000014956822	563007659	/nfs/dbraw/zinc/00/76/59/563007659.db2.gz	VJFXQCZDVMQZRU-KRWDZBQOSA-N	-2	3	474.473	3.022	1	0		JGAFHL
NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(CO)c4)c3[O-])[nH]c2c1	ZINC000014956822	563007660	/nfs/dbraw/zinc/00/76/60/563007660.db2.gz	VJFXQCZDVMQZRU-KRWDZBQOSA-N	-2	3	474.473	3.022	1	0		JGAFHL
O=P([O-])([O-])C(O)(COc1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)([O-])[O-]	ZINC000016051964	563012973	/nfs/dbraw/zinc/01/29/73/563012973.db2.gz	NWIARQRYIRVYCM-UHFFFAOYSA-N	-4	3	450.320	3.401	1	0	in-vivo	JGAFHL
O=P([O-])([O-])[C@@H](Cc1cccc2c1OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1	ZINC000026006176	563021598	/nfs/dbraw/zinc/02/15/98/563021598.db2.gz	XVTHDQIYTRAPLI-UNMCSNQZSA-N	-3	3	493.460	3.215	1	0		JGAFHL
O=P([O-])([O-])[C@@H](Cc1cccc2c1OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[n-]n1	ZINC000026006176	563021599	/nfs/dbraw/zinc/02/15/99/563021599.db2.gz	XVTHDQIYTRAPLI-UNMCSNQZSA-N	-3	3	493.460	3.215	1	0		JGAFHL
Cc1ccccc1C[C@H](NCP(=O)([O-])[O-])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-]	ZINC000026651101	563032059	/nfs/dbraw/zinc/03/20/59/563032059.db2.gz	OYOZJKFWWAKHED-ZEQRLZLVSA-N	-3	3	496.500	3.110	1	0		JGAFHL
O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[n-]c3=O)cc2Cl)ccc1[O-])N1CCCCC1	ZINC000000590903	562918099	/nfs/dbraw/zinc/91/80/99/562918099.db2.gz	KQTUYIZQBZEKGQ-UHFFFAOYSA-N	-2	3	477.304	3.352	1	0		JGAFHL
CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncnc2c1ncn2CC(=O)[O-]	ZINC000000833789	562919115	/nfs/dbraw/zinc/91/91/15/562919115.db2.gz	RQROZTVAXODFFY-UHFFFAOYSA-N	-2	3	469.509	3.175	1	0		JGAFHL
CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncnc2c1ncn2CC(=O)[O-]	ZINC000000833789	562919116	/nfs/dbraw/zinc/91/91/16/562919116.db2.gz	RQROZTVAXODFFY-UHFFFAOYSA-N	-2	3	469.509	3.175	1	0		JGAFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(O)c4)c3[O-])nc2c1	ZINC000014956925	563007782	/nfs/dbraw/zinc/00/77/82/563007782.db2.gz	AQESQZZCMQJOJU-INIZCTEOSA-N	-2	3	460.446	3.235	1	0		JGAFHL
NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(O)c4)c3[O-])[nH]c2c1	ZINC000014956925	563007783	/nfs/dbraw/zinc/00/77/83/563007783.db2.gz	AQESQZZCMQJOJU-INIZCTEOSA-N	-2	3	460.446	3.235	1	0		JGAFHL
COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c([O-])cc([O-])cc5o4)ccc3O[C@@H]2CO)cc(OC)c1O	ZINC000026641271	563031570	/nfs/dbraw/zinc/03/15/70/563031570.db2.gz	XBXVVTMNRUIPIX-ZEQKJWHPSA-N	-2	3	494.452	3.467	1	0	in-vitro	JGAFHL
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc(C(=O)[O-])cc2)ccc1[O-]	ZINC000026828091	563036085	/nfs/dbraw/zinc/03/60/85/563036085.db2.gz	HBBDVXPPYOLOKQ-OFNKIYASSA-N	-2	3	470.547	3.069	1	0		JGAFHL
O=C(CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)([O-])[O-])OCc1ccccc1	ZINC000027556085	563046370	/nfs/dbraw/zinc/04/63/70/563046370.db2.gz	AXESDPRCBYMGGU-XMMPIXPASA-N	-2	3	496.500	3.239	1	0		JGAFHL
CCCn1cc2c(n1)nc([N-]C(=O)Nc1ccc(S(=O)(=O)[O-])cc1)n1nc(-c3ccco3)nc21	ZINC000013472347	562965853	/nfs/dbraw/zinc/96/58/53/562965853.db2.gz	MBCAQKYUCSIGAF-UHFFFAOYSA-N	-2	3	482.482	3.035	1	0		JGAFHL
COC(=O)c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)OCCCc2ccc(O)cc2)cc1[O-]	ZINC000013760684	562989522	/nfs/dbraw/zinc/98/95/22/562989522.db2.gz	PEHFMYWGWHPKOC-UHFFFAOYSA-N	-3	3	466.442	3.316	1	0		JGAFHL
COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c([O-])cc([O-])cc5o4)ccc3O[C@@H]2CO)ccc1O	ZINC000014442055	563005871	/nfs/dbraw/zinc/00/58/71/563005871.db2.gz	ZYWKQKQEAVWKHD-ILBGXUMGSA-N	-2	3	464.426	3.459	1	0	biogenic,in-vitro	JGAFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4O)c3[O-])nc2c1	ZINC000014956794	563007601	/nfs/dbraw/zinc/00/76/01/563007601.db2.gz	ZWPGTVHFMUKOEV-AWEZNQCLSA-N	-2	3	460.446	3.235	1	0		JGAFHL
NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4O)c3[O-])[nH]c2c1	ZINC000014956794	563007603	/nfs/dbraw/zinc/00/76/03/563007603.db2.gz	ZWPGTVHFMUKOEV-AWEZNQCLSA-N	-2	3	460.446	3.235	1	0		JGAFHL
O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2C(=O)NCCN2CCCCC2)ccc2c1CCCC2	ZINC000014964803	563008916	/nfs/dbraw/zinc/00/89/16/563008916.db2.gz	XRDHEAXJZUCXTL-UHFFFAOYSA-N	-2	3	485.606	3.280	1	0		JGAFHL
CCOc1ccc(-c2ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C3CCN(C(=O)OC)CC3)s2)cc1	ZINC000040874658	563152030	/nfs/dbraw/zinc/15/20/30/563152030.db2.gz	DRZVRHXLLPGGIL-LJQANCHMSA-N	-2	3	482.580	3.024	1	0		JGAFHL
COc1cc([C@@H]2Oc3cc(-c4oc5cc([O-])cc([O-])c5c(=O)c4O)ccc3O[C@H]2CO)ccc1O	ZINC000001630829	562921849	/nfs/dbraw/zinc/92/18/49/562921849.db2.gz	BVKQRAYKLBRNIK-RDPSFJRHSA-N	-2	3	480.425	3.164	1	0	endogenous,in-man	JGAFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(CO)c4)c3[O-])nc2c1	ZINC000014956818	563007616	/nfs/dbraw/zinc/00/76/16/563007616.db2.gz	VJFXQCZDVMQZRU-QGZVFWFLSA-N	-2	3	474.473	3.022	1	0		JGAFHL
NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(CO)c4)c3[O-])[nH]c2c1	ZINC000014956818	563007617	/nfs/dbraw/zinc/00/76/17/563007617.db2.gz	VJFXQCZDVMQZRU-QGZVFWFLSA-N	-2	3	474.473	3.022	1	0		JGAFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccc(O)cc4)c3[O-])nc2c1	ZINC000014957071	563007950	/nfs/dbraw/zinc/00/79/50/563007950.db2.gz	VWHRLIBRGCHQPR-INIZCTEOSA-N	-2	3	460.446	3.235	1	0		JGAFHL
O=P([O-])([O-])[C@H](Cc1ccc2c(c1)OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1	ZINC000026010640	563021726	/nfs/dbraw/zinc/02/17/26/563021726.db2.gz	VICZFKNTXNDQOA-NZQKXSOJSA-N	-3	3	493.460	3.215	1	0		JGAFHL
O=P([O-])([O-])[C@H](Cc1ccc2c(c1)OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[n-]n1	ZINC000026010640	563021727	/nfs/dbraw/zinc/02/17/27/563021727.db2.gz	VICZFKNTXNDQOA-NZQKXSOJSA-N	-3	3	493.460	3.215	1	0		JGAFHL
CC(C)C[C@H](N[C@H](CCc1ccccc1)C(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000026665930	563033049	/nfs/dbraw/zinc/03/30/49/563033049.db2.gz	PAPCSVADGJFRFM-SGNDLWITSA-N	-2	3	479.577	3.370	1	0		JGAFHL
CC(C)C[C@H](N[C@H](O)[C@H](CC(C)C)C[P@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000027891188	563052905	/nfs/dbraw/zinc/05/29/05/563052905.db2.gz	SXSOEPGWTWDLDR-HSALFYBXSA-N	-2	3	472.519	3.210	1	0		JGAFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc(C[C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(F)ccc4O)c3[O-])nc2c1	ZINC000028572591	563071353	/nfs/dbraw/zinc/07/13/53/563071353.db2.gz	JENRZODLBJIWCK-CYBMUJFWSA-N	-2	3	492.463	3.449	1	0		JGAFHL
COc1ccc(C(NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2F)c2ccc(OC)cc2)cc1	ZINC000028957992	563088654	/nfs/dbraw/zinc/08/86/54/563088654.db2.gz	CZGNSAWPJUPNMN-NRFANRHFSA-N	-2	3	490.553	3.333	1	0		JGAFHL
COc1ccc(-c2ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C3CCN(C(=O)OC(C)C)CC3)s2)cc1	ZINC000040974229	563161673	/nfs/dbraw/zinc/16/16/73/563161673.db2.gz	DLLCDWXNWWRIFJ-HXUWFJFHSA-N	-2	3	496.607	3.412	1	0		JGAFHL
N=c1oc2cc([O-])ccc2cc1C(=O)NCCCCCCNC(=O)c1cc2ccc([O-])cc2oc1=N	ZINC000049089524	563201929	/nfs/dbraw/zinc/20/19/29/563201929.db2.gz	WGQLRTMCIVQULX-UHFFFAOYSA-N	-2	3	490.516	3.269	1	0		JGAFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4N)c3[O-])nc2c1	ZINC000006061812	562936736	/nfs/dbraw/zinc/93/67/36/562936736.db2.gz	KLIWSPNZLMZLEF-CQSZACIVSA-N	-2	3	459.462	3.112	1	0	in-vitro	JGAFHL
NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4N)c3[O-])[nH]c2c1	ZINC000006061812	562936737	/nfs/dbraw/zinc/93/67/37/562936737.db2.gz	KLIWSPNZLMZLEF-CQSZACIVSA-N	-2	3	459.462	3.112	1	0	in-vitro	JGAFHL
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000008860458	562955153	/nfs/dbraw/zinc/95/51/53/562955153.db2.gz	YEESKJGWJFYOOK-ITRMZWSLSA-N	-2	3	496.670	3.427	1	0	endogenous,in-man	JGAFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccc(O)cc4)c3[O-])nc2c1	ZINC000014957067	563007933	/nfs/dbraw/zinc/00/79/33/563007933.db2.gz	VWHRLIBRGCHQPR-MRXNPFEDSA-N	-2	3	460.446	3.235	1	0		JGAFHL
C[C@H](c1ccccc1)[C@H](NCP(=O)([O-])[O-])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-]	ZINC000026657219	563032555	/nfs/dbraw/zinc/03/25/55/563032555.db2.gz	CVTQKTZYWUYCJJ-DKLXNKCPSA-N	-3	3	496.500	3.363	1	0		JGAFHL
COc1cc([C@H]2Oc3c(OC)cc(-c4cc(=O)c5c([O-])cc([O-])cc5o4)cc3O[C@@H]2CO)ccc1O	ZINC000040423674	563142471	/nfs/dbraw/zinc/14/24/71/563142471.db2.gz	XFPKDROEEJGALZ-ILBGXUMGSA-N	-2	3	494.452	3.467	1	0		JGAFHL
COc1cc([C@@H]2Oc3ccc(-c4cc(=O)c5c([O-])cc([O-])cc5o4)cc3O[C@H]2CO)ccc1O	ZINC000014442036	563005890	/nfs/dbraw/zinc/00/58/90/563005890.db2.gz	NMICSFNNFDNGEL-ZCYQVOJMSA-N	-2	3	464.426	3.459	1	0	biogenic,in-vitro	JGAFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(F)ccc4O)c3[O-])nc2c1	ZINC000014956753	563007638	/nfs/dbraw/zinc/00/76/38/563007638.db2.gz	DYRLXWPGPHQSRF-CYBMUJFWSA-N	-2	3	478.436	3.374	1	0		JGAFHL
COc1ccc(C(=O)O[C@@H]2CN(C)CC[C@@H]2c2c([O-])cc([O-])c3c(=O)cc(C)oc32)cc1OC	ZINC000049013720	563197162	/nfs/dbraw/zinc/19/71/62/563197162.db2.gz	RIKKYJZEZQRRQP-YCRPNKLZSA-N	-2	3	469.490	3.175	1	0		JGAFHL
O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[n-]c3=O)cc2Cl)ccc1[O-])N1C[C@@H]2CC[C@H]1C2	ZINC000027214616	581098144	/nfs/dbraw/zinc/09/81/44/581098144.db2.gz	GVQXXGAXPNKSFA-NEPJUHHUSA-N	-2	3	489.315	3.350	1	0		JGAFHL
COc1cc([C@@H]2Oc3cc(-c4oc5cc([O-])cc([O-])c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1O	ZINC000001630827	562921818	/nfs/dbraw/zinc/92/18/18/562921818.db2.gz	BVKQRAYKLBRNIK-YKSBVNFPSA-N	-2	3	480.425	3.164	1	0	endogenous,in-man	JGAFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4O)c3[O-])nc2c1	ZINC000014956790	563007620	/nfs/dbraw/zinc/00/76/20/563007620.db2.gz	ZWPGTVHFMUKOEV-CQSZACIVSA-N	-2	3	460.446	3.235	1	0		JGAFHL
NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4O)c3[O-])[nH]c2c1	ZINC000014956790	563007621	/nfs/dbraw/zinc/00/76/21/563007621.db2.gz	ZWPGTVHFMUKOEV-CQSZACIVSA-N	-2	3	460.446	3.235	1	0		JGAFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4CO)c3[O-])nc2c1	ZINC000014957058	563007758	/nfs/dbraw/zinc/00/77/58/563007758.db2.gz	BUBSNNUJBMVCTO-INIZCTEOSA-N	-2	3	474.473	3.022	1	0		JGAFHL
NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4CO)c3[O-])[nH]c2c1	ZINC000014957058	563007759	/nfs/dbraw/zinc/00/77/59/563007759.db2.gz	BUBSNNUJBMVCTO-INIZCTEOSA-N	-2	3	474.473	3.022	1	0		JGAFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(N)c4)c3[O-])nc2c1	ZINC000014956864	563007818	/nfs/dbraw/zinc/00/78/18/563007818.db2.gz	IIMYBQWIPLDUKU-INIZCTEOSA-N	-2	3	459.462	3.112	1	0		JGAFHL
NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(N)c4)c3[O-])[nH]c2c1	ZINC000014956864	563007819	/nfs/dbraw/zinc/00/78/19/563007819.db2.gz	IIMYBQWIPLDUKU-INIZCTEOSA-N	-2	3	459.462	3.112	1	0		JGAFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(O)c4)c3[O-])nc2c1	ZINC000014956921	563007830	/nfs/dbraw/zinc/00/78/30/563007830.db2.gz	AQESQZZCMQJOJU-MRXNPFEDSA-N	-2	3	460.446	3.235	1	0		JGAFHL
NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(O)c4)c3[O-])[nH]c2c1	ZINC000014956921	563007831	/nfs/dbraw/zinc/00/78/31/563007831.db2.gz	AQESQZZCMQJOJU-MRXNPFEDSA-N	-2	3	460.446	3.235	1	0		JGAFHL
O=P([O-])([O-])[C@@H](Cc1ccc2c(c1)OCO2)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1	ZINC000026006419	563021623	/nfs/dbraw/zinc/02/16/23/563021623.db2.gz	VICZFKNTXNDQOA-OFNKIYASSA-N	-3	3	493.460	3.215	1	0		JGAFHL
O=P([O-])([O-])[C@@H](Cc1ccc2c(c1)OCO2)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nn[n-]n1	ZINC000026006419	563021624	/nfs/dbraw/zinc/02/16/24/563021624.db2.gz	VICZFKNTXNDQOA-OFNKIYASSA-N	-3	3	493.460	3.215	1	0		JGAFHL
Cc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)[C@](O)(CC(=O)[O-])CCCC2	ZINC000029393815	563101970	/nfs/dbraw/zinc/10/19/70/563101970.db2.gz	JHTYCFLTOBUUJG-RUZDIDTESA-N	-2	3	458.522	3.476	1	0		JGAFHL
Cc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)[C@](O)(CC(=O)[O-])CCCC2	ZINC000029393815	563101972	/nfs/dbraw/zinc/10/19/72/563101972.db2.gz	JHTYCFLTOBUUJG-RUZDIDTESA-N	-2	3	458.522	3.476	1	0		JGAFHL
O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[n-]c3=O)cc2Cl)ccc1[O-])N1C[C@H]2CC[C@@H]1C2	ZINC000027214612	581098064	/nfs/dbraw/zinc/09/80/64/581098064.db2.gz	GVQXXGAXPNKSFA-NWDGAFQWSA-N	-2	3	489.315	3.350	1	0		JGAFHL
COc1cc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)cc2c1O[C@H](CO)[C@@H](c1ccc(O)cc1)O2	ZINC000070455419	560047280	/nfs/dbraw/zinc/04/72/80/560047280.db2.gz	KZAXJDDGQNNFSI-ISKFKSNPSA-N	-2	3	464.426	3.459	1	0	biogenic,in-vitro	JGAFHL
O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)([O-])[O-]	ZINC000013805016	562995115	/nfs/dbraw/zinc/99/51/15/562995115.db2.gz	HGHPDYKGLTVDPS-SFTDATJTSA-N	-3	3	496.456	3.034	1	0		JGAFHL
O=P([O-])([O-])[C@H](Cc1ccc2c(c1)OCO2)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1	ZINC000026006425	563021611	/nfs/dbraw/zinc/02/16/11/563021611.db2.gz	VICZFKNTXNDQOA-NFBKMPQASA-N	-3	3	493.460	3.215	1	0		JGAFHL
O=P([O-])([O-])[C@H](Cc1ccc2c(c1)OCO2)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nn[n-]n1	ZINC000026006425	563021612	/nfs/dbraw/zinc/02/16/12/563021612.db2.gz	VICZFKNTXNDQOA-NFBKMPQASA-N	-3	3	493.460	3.215	1	0		JGAFHL
CC(C)c1[nH]nc2c1nc(C[C@@H]1CCCC[C@H]1Nc1ncc(C(=O)[O-])c(C(F)(F)F)n1)[n-]c2=O	ZINC000040879714	563152848	/nfs/dbraw/zinc/15/28/48/563152848.db2.gz	UJQKNBFBUSXTSO-CMPLNLGQSA-N	-2	3	479.463	3.490	1	0		JGAFHL
O=c1c(O)c(-c2ccc([O-])c(Cc3ccccc3)c2)oc2cc([O-])cc(OCC(CO)CO)c12	ZINC000085569440	560069868	/nfs/dbraw/zinc/06/98/68/560069868.db2.gz	RHBJJFXUXRKQOW-UHFFFAOYSA-N	-2	3	464.470	3.147	1	0	biogenic,in-vitro	JGAFHL
COc1cc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)cc(OC)c1O[C@@H](CO)[C@@H](O)c1ccc(O)cc1	ZINC000013308484	562961902	/nfs/dbraw/zinc/96/19/02/562961902.db2.gz	XWGDMVNWFZRSNF-ZCYQVOJMSA-N	-2	3	496.468	3.067	1	0	in-vitro	JGAFHL
NC(=O)Cc1c(Br)n(Cc2ccccc2)c2ccc(OCCCP(=O)([O-])[O-])cc12	ZINC000013445972	562964153	/nfs/dbraw/zinc/96/41/53/562964153.db2.gz	QNTFQZUVYKZICC-UHFFFAOYSA-N	-2	3	481.283	3.427	1	0		JGAFHL
COc1cc([C@H]2Oc3ccc(-c4cc(=O)c5c([O-])cc([O-])cc5o4)cc3O[C@@H]2CO)cc(OC)c1O	ZINC000014442041	563005914	/nfs/dbraw/zinc/00/59/14/563005914.db2.gz	LWFJEGQUKUEIRY-ZEQKJWHPSA-N	-2	3	494.452	3.467	1	0		JGAFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(N)c4)c3[O-])nc2c1	ZINC000014956860	563007778	/nfs/dbraw/zinc/00/77/78/563007778.db2.gz	IIMYBQWIPLDUKU-MRXNPFEDSA-N	-2	3	459.462	3.112	1	0		JGAFHL
NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(N)c4)c3[O-])[nH]c2c1	ZINC000014956860	563007779	/nfs/dbraw/zinc/00/77/79/563007779.db2.gz	IIMYBQWIPLDUKU-MRXNPFEDSA-N	-2	3	459.462	3.112	1	0		JGAFHL
CCNC(=O)c1[nH]nc(-c2cc(Cl)c([O-])cc2[O-])c1-c1cccc(CN2CCN(C(C)=O)CC2)c1	ZINC000014974843	563010212	/nfs/dbraw/zinc/01/02/12/563010212.db2.gz	AZEGMEKACILFCM-UHFFFAOYSA-N	-2	3	497.983	3.222	1	0		JGAFHL
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)([O-])[O-]	ZINC000027555278	563046426	/nfs/dbraw/zinc/04/64/26/563046426.db2.gz	HGHPDYKGLTVDPS-LEWJYISDSA-N	-3	3	496.456	3.034	1	0		JGAFHL
CC(C)C[C@@H](C[P@](=O)([O-])CNC(=O)OCc1ccccc1)[C@@H](O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000027891182	563052894	/nfs/dbraw/zinc/05/28/94/563052894.db2.gz	SXSOEPGWTWDLDR-SLFFLAALSA-N	-2	3	472.519	3.210	1	0		JGAFHL
CC(C)(C)OC(=O)NCCCC(=O)Oc1cc(-c2oc3cc([O-])cc([O-])c3c(=O)c2O)ccc1O	ZINC000028966297	563089395	/nfs/dbraw/zinc/08/93/95/563089395.db2.gz	LSYLOPXITKTRSV-UHFFFAOYSA-N	-2	3	487.461	3.493	1	0		JGAFHL
CCN(C/C=C/c1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2)CCO	ZINC000036178065	563123440	/nfs/dbraw/zinc/12/34/40/563123440.db2.gz	LYNWUIAQMAMYHR-JXMROGBWSA-N	-2	3	458.580	3.392	1	0		JGAFHL
O=C([O-])C1=C(NC(=O)CCc2nc(-c3ccc([O-])cn3)no2)CC[C@H](c2cccc(F)c2)C1	ZINC000049110214	563202191	/nfs/dbraw/zinc/20/21/91/563202191.db2.gz	BPWZRSNPRSKPQW-AWEZNQCLSA-N	-2	3	452.442	3.332	1	0		JGAFHL
COc1cc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)cc(OC)c1O[C@@H](CO)[C@H](O)c1ccc(O)cc1	ZINC000013308480	562961971	/nfs/dbraw/zinc/96/19/71/562961971.db2.gz	XWGDMVNWFZRSNF-UKILVPOCSA-N	-2	3	496.468	3.067	1	0	in-vitro	JGAFHL
Cc1cc(-n2ncc(=O)[n-]c2=O)cc(Cl)c1Oc1ccc([O-])c(C(=O)N2CCCCC2)c1	ZINC000013487254	562967722	/nfs/dbraw/zinc/96/77/22/562967722.db2.gz	MTNYJYSOHIAIMC-UHFFFAOYSA-N	-2	3	456.886	3.007	1	0		JGAFHL
CCCc1nc(COC)n2[n-]c(=O)nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013737979	562986408	/nfs/dbraw/zinc/98/64/08/562986408.db2.gz	IGZQCKVRQSZUAU-UHFFFAOYSA-N	-2	3	456.510	3.367	1	0		JGAFHL
CCCc1nc(COC)n2[n-]c(=O)nc2c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013737979	562986410	/nfs/dbraw/zinc/98/64/10/562986410.db2.gz	IGZQCKVRQSZUAU-UHFFFAOYSA-N	-2	3	456.510	3.367	1	0		JGAFHL
CCCc1nc(-n2cccc2C(=O)[O-])c(C(N)=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013832360	562999750	/nfs/dbraw/zinc/99/97/50/562999750.db2.gz	SFSBJTOJWSNIQW-UHFFFAOYSA-N	-2	3	496.531	3.319	1	0		JGAFHL
CCCc1nc(-n2cccc2C(=O)[O-])c(C(N)=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013832360	562999751	/nfs/dbraw/zinc/99/97/51/562999751.db2.gz	SFSBJTOJWSNIQW-UHFFFAOYSA-N	-2	3	496.531	3.319	1	0		JGAFHL
O=P([O-])([O-])[C@@H](Cc1ccc2c(c1)OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1	ZINC000026010634	563021704	/nfs/dbraw/zinc/02/17/04/563021704.db2.gz	VICZFKNTXNDQOA-REWPJTCUSA-N	-3	3	493.460	3.215	1	0		JGAFHL
O=P([O-])([O-])[C@@H](Cc1ccc2c(c1)OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[n-]n1	ZINC000026010634	563021705	/nfs/dbraw/zinc/02/17/05/563021705.db2.gz	VICZFKNTXNDQOA-REWPJTCUSA-N	-3	3	493.460	3.215	1	0		JGAFHL
C[C@H](N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-])P(=O)([O-])[O-]	ZINC000026660455	563032745	/nfs/dbraw/zinc/03/27/45/563032745.db2.gz	BNGVWMNLGADUIP-DKLXNKCPSA-N	-3	3	496.500	3.190	1	0		JGAFHL
CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncnc2ncn(CC(=O)[O-])c21	ZINC000029466076	563104112	/nfs/dbraw/zinc/10/41/12/563104112.db2.gz	LPSIVANHQOKDRV-UHFFFAOYSA-N	-2	3	469.509	3.175	1	0		JGAFHL
CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncnc2ncn(CC(=O)[O-])c21	ZINC000029466076	563104113	/nfs/dbraw/zinc/10/41/13/563104113.db2.gz	LPSIVANHQOKDRV-UHFFFAOYSA-N	-2	3	469.509	3.175	1	0		JGAFHL
CC(C)(C)OC(=O)N1CCC([C@@H]([N-]S(=O)(=O)c2cc3ccccc3s2)C(=O)[O-])CC1	ZINC000040895201	563153757	/nfs/dbraw/zinc/15/37/57/563153757.db2.gz	KTIMJJDBQYPXFT-QGZVFWFLSA-N	-2	3	454.570	3.280	1	0		JGAFHL
O=C([O-])C1=C(NC(=O)CCc2nc(-c3ccc([O-])cn3)no2)CC[C@@H](c2cccc(F)c2)C1	ZINC000049110212	563202186	/nfs/dbraw/zinc/20/21/86/563202186.db2.gz	BPWZRSNPRSKPQW-CQSZACIVSA-N	-2	3	452.442	3.332	1	0		JGAFHL
COC(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)OC)cc3[O-])cc2)c([O-])c1	ZINC000012403133	562959889	/nfs/dbraw/zinc/95/98/89/562959889.db2.gz	FWMUPAKLGGSSQS-UHFFFAOYSA-N	-2	3	464.430	3.176	1	0		JGAFHL
CCN(CC)CC(=O)Nc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2	ZINC000014964671	563008783	/nfs/dbraw/zinc/00/87/83/563008783.db2.gz	ATSIBVUWYUASNL-UHFFFAOYSA-N	-2	3	459.568	3.345	1	0		JGAFHL
CN1CCN(CCCNc2ccccc2S(=O)(=O)[N-]c2ccc3c(c2C(=O)[O-])CCCC3)CC1	ZINC000023359375	563020062	/nfs/dbraw/zinc/02/00/62/563020062.db2.gz	NJYWMJXFIMGVQL-UHFFFAOYSA-N	-2	3	486.638	3.114	1	0		JGAFHL
CC(C)C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000026665926	563033044	/nfs/dbraw/zinc/03/30/44/563033044.db2.gz	PAPCSVADGJFRFM-HJOGWXRNSA-N	-2	3	479.577	3.370	1	0	in-vitro	JGAFHL
CN1CCN(C/C=C/c2ccccc2S(=O)(=O)[N-]c2ccc3c(c2C(=O)[O-])CCCC3)CC1	ZINC000036178054	563123429	/nfs/dbraw/zinc/12/34/29/563123429.db2.gz	CFDDYAKTYCLXPH-RMKNXTFCSA-N	-2	3	469.607	3.325	1	0		JGAFHL
COc1cc([C@H]2Oc3cc(-c4oc5cc([O-])cc([O-])c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1O	ZINC000001630828	562921792	/nfs/dbraw/zinc/92/17/92/562921792.db2.gz	BVKQRAYKLBRNIK-HYBUGGRVSA-N	-2	3	480.425	3.164	1	0	endogenous,in-man	JGAFHL
O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NCCCN2CCOCC2)ccc2c1CCCC2	ZINC000014964483	563008683	/nfs/dbraw/zinc/00/86/83/563008683.db2.gz	LTNJGAGBPOYXRU-UHFFFAOYSA-N	-2	3	473.595	3.199	1	0		JGAFHL
CCNC(=O)c1[nH]nc(-c2cc(Cl)c([O-])cc2[O-])c1-c1ccc(CN2CCOCC2)cc1	ZINC000014974816	563010098	/nfs/dbraw/zinc/01/00/98/563010098.db2.gz	POHJRGFOMQYAJC-UHFFFAOYSA-N	-2	3	456.930	3.390	1	0		JGAFHL
O=C(CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)([O-])[O-])OCc1ccccc1	ZINC000027556083	563046400	/nfs/dbraw/zinc/04/64/00/563046400.db2.gz	AXESDPRCBYMGGU-DEOSSOPVSA-N	-2	3	496.500	3.239	1	0		JGAFHL
CCOC(=O)N1CCC([C@@H]([N-]S(=O)(=O)c2ccc(-c3ccc(OCC)cc3)s2)C(=O)[O-])CC1	ZINC000040875037	563152120	/nfs/dbraw/zinc/15/21/20/563152120.db2.gz	VOHDRNMYQAWLKL-HXUWFJFHSA-N	-2	3	496.607	3.414	1	0		JGAFHL
COc1ccc(-c2ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C3CCN(C(=O)C(C)C)CC3)s2)cc1	ZINC000040956874	563161037	/nfs/dbraw/zinc/16/10/37/563161037.db2.gz	JTLSDSKNFBJVAB-HXUWFJFHSA-N	-2	3	480.608	3.050	1	0		JGAFHL
O=C([O-])CCc1nc2nc(N3CCC(Oc4cc(F)ccc4Br)CC3)sc2c(=O)[n-]1	ZINC000043201524	563168574	/nfs/dbraw/zinc/16/85/74/563168574.db2.gz	ZMNCGKQJUYNKMG-UHFFFAOYSA-N	-2	3	497.346	3.346	1	0		JGAFHL