smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(F)cc1[C@H](C)NC(=O)Cc1ccc(S(=O)(=O)[N-]c2ncc(CC(C)C)cn2)cc1	ZINC000001481851	561675727	/nfs/dbraw/zinc/67/57/27/561675727.db2.gz	CKOLETHYECDWSS-KRWDZBQOSA-N	-1	0	500.596	4.044	10	0	in-man	KIAERM
CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000003927592	561686903	/nfs/dbraw/zinc/68/69/03/561686903.db2.gz	ZBJNAHVLKNFOPP-OJDZSJEKSA-N	-1	0	628.774	4.489	10	0	in-vitro	KIAERM
O=C([O-])[C@]1(OC[C@@H]2C[C@@H]2c2ccc(Cl)cc2)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C(/c2ccccc2)n2cnc3ncccc32)C1	ZINC000003942336	561689455	/nfs/dbraw/zinc/68/94/55/561689455.db2.gz	MYXPHMOLFCUDIL-MLFVSVOESA-N	-1	0	604.059	4.045	10	0	in-vitro	KIAERM
O=C([O-])C(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1	ZINC000004096216	561693761	/nfs/dbraw/zinc/69/37/61/561693761.db2.gz	UZLGNJCPGBOQIB-UHFFFAOYSA-N	-1	0	649.944	4.195	10	0	in-vitro	KIAERM
CCn1nc(C)c2c1ncc(C(=O)NCCc1ccc(S(=O)(=O)[N-]C(=O)NC3CCCCC3)cc1)c2OCCC(C)C	ZINC000004216401	561694397	/nfs/dbraw/zinc/69/43/97/561694397.db2.gz	DIBGLVNSPMMGHO-UHFFFAOYSA-N	-1	0	598.770	4.478	10	0	in-man	KIAERM
O=C([O-])CC1(CC(=O)N2CCN3C(=O)c4cc(-c5ccc(Cl)cc5)ccc4NC(=O)[C@@H]3C2)CCCC1	ZINC000004236415	291851425	/nfs/dbraw/zinc/85/14/25/291851425.db2.gz	AUNYAKZHSMYCIF-QFIPXVFZSA-N	-1	0	509.990	4.037	10	0	biogenic	KIAERM
O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(Br)cc3)c21	ZINC000004732268	552473419	/nfs/dbraw/zinc/47/34/19/552473419.db2.gz	RAVWXJHXMSJBAS-UHFFFAOYSA-N	-1	0	500.212	4.312	10	0		KIAERM
O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(OC(F)(F)F)cc3)c21	ZINC000004732304	552473430	/nfs/dbraw/zinc/47/34/30/552473430.db2.gz	FHIXUZIBRACIJT-UHFFFAOYSA-N	-1	0	505.312	4.448	10	0		KIAERM
CCOc1ccc(OCC)c([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c1	ZINC000004732308	552473391	/nfs/dbraw/zinc/47/33/91/552473391.db2.gz	GXXBVRSISKKKBM-UHFFFAOYSA-N	-1	0	509.422	4.346	10	0		KIAERM
CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)[O-]	ZINC000006717478	561703116	/nfs/dbraw/zinc/70/31/16/561703116.db2.gz	XEOSTBFUCNZKGS-UHFFFAOYSA-N	-1	0	501.509	4.098	10	0	investigational	KIAERM
COc1c(I)cc(C[C@@H](C(=O)[O-])c2ccccc2)cc1I	ZINC000013560824	561719879	/nfs/dbraw/zinc/71/98/79/561719879.db2.gz	NCXKKZMNYHICDZ-GFCCVEGCSA-N	-1	0	508.093	4.315	10	0		KIAERM
COc1c(I)cc(C[C@H](C(=O)[O-])c2ccccc2)cc1I	ZINC000013560825	561719863	/nfs/dbraw/zinc/71/98/63/561719863.db2.gz	NCXKKZMNYHICDZ-LBPRGKRZSA-N	-1	0	508.093	4.315	10	0		KIAERM
COc1ccccc1N1CCN(c2cnn(C34C[C@@H]5C[C@@H](CC(CC(=O)[O-])(C5)C3)C4)c(=O)c2Cl)CC1	ZINC000015962100	553546894	/nfs/dbraw/zinc/54/68/94/553546894.db2.gz	HRSFQPURBOMMPM-WANOEJIPSA-N	-1	0	513.038	4.002	10	0		KIAERM
COc1cc(Nc2cnn(C34C[C@@H]5C[C@@H](CC(CC(=O)[O-])(C5)C3)C4)c(=O)c2Cl)cc(OC)c1OC	ZINC000016195272	553556431	/nfs/dbraw/zinc/55/64/31/553556431.db2.gz	CDDZTQRSJPLKFH-FQVJYRSNSA-N	-1	0	503.983	4.436	10	0		KIAERM
Cc1c(Nc2cnn(C34C[C@@H]5C[C@@H](CC(CC(=O)[O-])(C5)C3)C4)c(=O)c2Cl)c(=O)n(-c2ccccc2)n1C	ZINC000016249174	553557714	/nfs/dbraw/zinc/55/77/14/553557714.db2.gz	UJIXUXPEAQWJNF-SDNPYZKWSA-N	-1	0	524.021	4.208	10	0		KIAERM
COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(Br)cc2C(=O)NCc2ccccc2)c1	ZINC000023456046	553784120	/nfs/dbraw/zinc/78/41/20/553784120.db2.gz	GOPVXHVMYQJFMZ-UHFFFAOYSA-N	-1	0	505.390	4.197	10	0		KIAERM
C/C(=C\[C@@H](O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)C(=O)[O-]	ZINC000033831355	553974682	/nfs/dbraw/zinc/97/46/82/553974682.db2.gz	PRJBNEAPLDQWLQ-AVCLMWMBSA-N	-1	0	514.659	4.052	10	0	biogenic	KIAERM
C/C(=C\[C@H](O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)C(=O)[O-]	ZINC000033831356	553974692	/nfs/dbraw/zinc/97/46/92/553974692.db2.gz	PRJBNEAPLDQWLQ-OCDSAJMWSA-N	-1	0	514.659	4.052	10	0	biogenic	KIAERM
C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)C(=O)[O-]	ZINC000038579014	290715735	/nfs/dbraw/zinc/71/57/35/290715735.db2.gz	RDMQPKIDHAFXKA-ZQOUWYKJSA-N	-1	0	514.659	4.340	10	0	biogenic	KIAERM
C[C@H](CC(=O)C[C@H](C)C(=O)[O-])[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O	ZINC000038579015	554275178	/nfs/dbraw/zinc/27/51/78/554275178.db2.gz	RDMQPKIDHAFXKA-BUCLVQNASA-N	-1	0	514.659	4.340	10	0	biogenic	KIAERM
C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O)C(=O)[O-]	ZINC000038579016	554275186	/nfs/dbraw/zinc/27/51/86/554275186.db2.gz	RDMQPKIDHAFXKA-ATYIWGMESA-N	-1	0	514.659	4.340	10	0	biogenic	KIAERM
C[C@H](CC(=O)C[C@H](C)C(=O)[O-])[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O	ZINC000038579017	554275151	/nfs/dbraw/zinc/27/51/51/554275151.db2.gz	RDMQPKIDHAFXKA-GTAAHEAASA-N	-1	0	514.659	4.340	10	0	biogenic	KIAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@H](O)[C@H](O)[C@@H](O)[C@@]34C)[C@@H]2[C@]1(C)O	ZINC000042852273	554296889	/nfs/dbraw/zinc/29/68/89/554296889.db2.gz	VULLSLYDWNGNKZ-FYLGDIBQSA-N	-1	0	504.708	4.146	10	0	biogenic,in-vitro	KIAERM
COc1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)c(C(=O)Nc2ccc(S(=O)(=O)N3CCSCC3)cc2)cc1OC	ZINC000043105298	554297515	/nfs/dbraw/zinc/29/75/15/554297515.db2.gz	YFJKHTZXXMBJEW-UHFFFAOYSA-N	-1	0	612.151	4.148	10	0	in-vitro	KIAERM
CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)C[C@@H](C)C(=O)[O-])[C@@]12C	ZINC000044352385	554301826	/nfs/dbraw/zinc/30/18/26/554301826.db2.gz	BWCNWXLKMWWVBT-BIPJMLQYSA-N	-1	0	570.679	4.090	10	0	biogenic	KIAERM
CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)C[C@H](C)C(=O)[O-])[C@@]12C	ZINC000044352386	554301871	/nfs/dbraw/zinc/30/18/71/554301871.db2.gz	BWCNWXLKMWWVBT-BUQPIMCASA-N	-1	0	570.679	4.090	10	0	biogenic	KIAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)C(=O)[C@@H](O)[C@@]34C)[C@@H]2[C@]1(C)O	ZINC000044386282	554301839	/nfs/dbraw/zinc/30/18/39/554301839.db2.gz	VBLIMTVKFVIDFU-PAZRJNPVSA-N	-1	0	502.692	4.354	10	0	biogenic	KIAERM
C[C@H](CC(=O)C[C@H](C)C(=O)[O-])[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O	ZINC000049777991	562680755	/nfs/dbraw/zinc/68/07/55/562680755.db2.gz	LWPLEHFGBRFRKI-AGCLFJFLSA-N	-1	0	516.675	4.132	10	0		KIAERM
O=C([O-])c1cc2c(cc1O)oc(-c1ccccc1)c2-c1cn(CC(=O)Nc2ccc(N3CCOCC3)cc2)nn1	ZINC000059258312	193893370	/nfs/dbraw/zinc/89/33/70/193893370.db2.gz	XDUPIYKMBPUQSZ-UHFFFAOYSA-N	-1	0	539.548	4.237	10	0	in-vivo	KIAERM
COC(=O)[C@H](c1ccccc1Cl)N1CC[C@@H](SCC(=O)c2cccc(OC)c2)/C(=C/C(=O)[O-])C1	ZINC000065739466	554527303	/nfs/dbraw/zinc/52/73/03/554527303.db2.gz	FNCOEMFSIDGTAR-MPUBODTJSA-N	-1	0	504.004	4.264	10	0	in-vitro	KIAERM
COC(=O)[C@H](c1ccccc1Cl)N1CC[C@H](SCC(=O)c2cccc(OC)c2)/C(=C/C(=O)[O-])C1	ZINC000065739468	554527286	/nfs/dbraw/zinc/52/72/86/554527286.db2.gz	FNCOEMFSIDGTAR-XZPFSAAZSA-N	-1	0	504.004	4.264	10	0	in-vitro	KIAERM
C/C(=C\[C@@H](O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O)C(=O)[O-]	ZINC000070455527	553593840	/nfs/dbraw/zinc/59/38/40/553593840.db2.gz	PRJBNEAPLDQWLQ-JCQQBPBRSA-N	-1	0	514.659	4.052	10	0	biogenic	KIAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)[C@H](O)[C@@H](O)[C@@]34C)[C@@H]2[C@]1(C)O	ZINC000070457415	553594417	/nfs/dbraw/zinc/59/44/17/553594417.db2.gz	VULLSLYDWNGNKZ-VVEUJWIUSA-N	-1	0	504.708	4.146	10	0	biogenic,in-vitro	KIAERM
C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)[O-])COC1(C)C	ZINC000071788176	553638069	/nfs/dbraw/zinc/63/80/69/553638069.db2.gz	ZWRFHHZZRMZKFK-CQLNOVPUSA-N	-1	0	524.614	4.145	10	0		KIAERM
O=C(Nc1ccc(I)cc1)c1cc(I)cc(I)c1[O-]	ZINC000072108817	562721498	/nfs/dbraw/zinc/72/14/98/562721498.db2.gz	QOUSLZBAJRLUGM-UHFFFAOYSA-N	-1	0	590.924	4.458	10	0		KIAERM
CCO[P@@](=O)([O-])CCCCCCCCCC(=O)NCCCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]12	ZINC000072131265	553642604	/nfs/dbraw/zinc/64/26/04/553642604.db2.gz	LATYBRBTXVRWCU-PLXFJCCSSA-N	-1	0	590.768	4.458	10	0	in-vitro	KIAERM
CCO[P@@](=O)([O-])CCCCCCCCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12	ZINC000072131266	553642599	/nfs/dbraw/zinc/64/25/99/553642599.db2.gz	LATYBRBTXVRWCU-UMFSSWHCSA-N	-1	0	590.768	4.458	10	0	in-vitro	KIAERM
CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@@H](C)C(=O)[O-])O3)O2)O1	ZINC000072152614	562730132	/nfs/dbraw/zinc/73/01/32/562730132.db2.gz	GAOZTHIDHYLHMS-VXVAYDBOSA-N	-1	0	670.881	4.273	10	0		KIAERM
O=C([O-])[C@@H]1O[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	ZINC000077313399	553664488	/nfs/dbraw/zinc/66/44/88/553664488.db2.gz	QVCRQOPIZYHLAT-PAXWXKPMSA-N	-1	0	610.571	4.330	10	0	in-vitro	KIAERM
O=C([O-])[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	ZINC000077313403	553664532	/nfs/dbraw/zinc/66/45/32/553664532.db2.gz	QVCRQOPIZYHLAT-XEJWCDAISA-N	-1	0	610.571	4.330	10	0	in-vitro	KIAERM
O=C([O-])[C@@H]1O[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	ZINC000077313404	553664512	/nfs/dbraw/zinc/66/45/12/553664512.db2.gz	QVCRQOPIZYHLAT-XKOBBQAKSA-N	-1	0	610.571	4.330	10	0	in-vitro	KIAERM
O=C([O-])[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	ZINC000077313406	553664515	/nfs/dbraw/zinc/66/45/15/553664515.db2.gz	QVCRQOPIZYHLAT-NJSCLOJESA-N	-1	0	610.571	4.330	10	0	in-vitro	KIAERM
C[C@H](C(=O)[O-])c1cccc(NC(=O)NCC(=O)N2[C@H](C(=O)OC(C)(C)C)CS[C@@H]2c2ccccc2F)c1	ZINC000082125620	562738931	/nfs/dbraw/zinc/73/89/31/562738931.db2.gz	IPIGNHDAVWQEDN-GJULWVSJSA-N	-1	0	531.606	4.120	10	0	in-man	KIAERM
COc1ccc(Oc2c(I)cc(CC(=O)[O-])cc2I)cc1	ZINC000095496269	553702434	/nfs/dbraw/zinc/70/24/34/553702434.db2.gz	CPZFZVLJHGDKIE-UHFFFAOYSA-N	-1	0	510.065	4.324	10	0		KIAERM
CCC(=O)O[C@H]([C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C)[C@H](C)C(=O)[O-]	ZINC000095558603	562762467	/nfs/dbraw/zinc/76/24/67/562762467.db2.gz	ZNBNBTIDJSKEAM-NISBWGIBSA-N	-1	0	698.891	4.190	10	0		KIAERM
C/C(=C\C(=O)C[C@H](C)C(=O)[O-])[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O	ZINC000095558888	290664693	/nfs/dbraw/zinc/66/46/93/290664693.db2.gz	QECQJYAIIIIKJB-VWSQYEFHSA-N	-1	0	514.659	4.052	10	0		KIAERM
C/C(=C\C(=O)C[C@@H](C)C(=O)[O-])[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O	ZINC000095558889	562762602	/nfs/dbraw/zinc/76/26/02/562762602.db2.gz	QECQJYAIIIIKJB-BWWQYUFJSA-N	-1	0	514.659	4.052	10	0		KIAERM
C/C(=C\[C@@H](O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)[O-]	ZINC000095559107	290665280	/nfs/dbraw/zinc/66/52/80/290665280.db2.gz	PILMPTUAXYPAME-KKYGLDRZSA-N	-1	0	512.643	4.260	10	0		KIAERM
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)[N-]C(=O)C(F)(F)F	ZINC000095610610	562784499	/nfs/dbraw/zinc/78/44/99/562784499.db2.gz	HJFZZDLQFWVWFW-KCCNJYLQSA-N	-1	0	794.984	4.409	10	0		KIAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	ZINC000095913782	553714967	/nfs/dbraw/zinc/71/49/67/553714967.db2.gz	YCOKATFNRPZIIU-MGBZEVKYSA-N	-1	0	504.708	4.148	10	0	biogenic,in-vitro	KIAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2[C@]1(C)O	ZINC000096023722	553723352	/nfs/dbraw/zinc/72/33/52/553723352.db2.gz	HORZOECJYCGUOG-UHVFENMYSA-N	-1	0	504.708	4.148	10	0	biogenic	KIAERM
[NH3+][C@H](Cc1cc(I)c(Oc2cc(I)c(OS(=O)(=O)[O-])c(I)c2)c(I)c1)C(=O)[O-]	ZINC000096077629	562790373	/nfs/dbraw/zinc/79/03/73/562790373.db2.gz	QYXIJUZWSSQICT-GFCCVEGCSA-N	-1	0	856.936	4.033	10	0	in-vitro	KIAERM
CC[C@@H](C)C(=O)Nc1ccc(Oc2c(C)c(C(=O)[O-])nn2C(C)(C)C)c(S(=O)(=O)NC(C)(C)C)c1	ZINC000096317728	553750876	/nfs/dbraw/zinc/75/08/76/553750876.db2.gz	YFKVSEKJUCGMDV-CQSZACIVSA-N	-1	0	508.641	4.498	10	0		KIAERM
CC[C@H](C)C(=O)Nc1ccc(Oc2c(C)c(C(=O)[O-])nn2C(C)(C)C)c(S(=O)(=O)NC(C)(C)C)c1	ZINC000096317729	553750905	/nfs/dbraw/zinc/75/09/05/553750905.db2.gz	YFKVSEKJUCGMDV-AWEZNQCLSA-N	-1	0	508.641	4.498	10	0		KIAERM
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)[O-])c3ccccc3)c(=O)cc1[C@H](NC(C)=O)CC2	ZINC000098063936	554176390	/nfs/dbraw/zinc/17/63/90/554176390.db2.gz	BQXLWJJFSVMLEN-RLWLMLJZSA-N	-1	0	518.566	4.101	10	0		KIAERM
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)[O-])c3ccccc3)c(=O)cc1[C@H](NC(C)=O)CC2	ZINC000098063937	554176394	/nfs/dbraw/zinc/17/63/94/554176394.db2.gz	BQXLWJJFSVMLEN-QFQXNSOFSA-N	-1	0	518.566	4.101	10	0		KIAERM
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)[O-])c3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2	ZINC000098063938	554176349	/nfs/dbraw/zinc/17/63/49/554176349.db2.gz	BQXLWJJFSVMLEN-HFZDXXHNSA-N	-1	0	518.566	4.101	10	0		KIAERM
CC(C)(C)OC(=O)N1CC(CC(=O)[O-])(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)C1	ZINC000098209758	554177139	/nfs/dbraw/zinc/17/71/39/554177139.db2.gz	QMYAURCWORVLRX-UHFFFAOYSA-N	-1	0	521.614	4.017	10	0		KIAERM
COCCOC[C@H](CC1(C(=O)N[C@H]2CC[C@@H](C(=O)[O-])CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2	ZINC000100036919	554191207	/nfs/dbraw/zinc/19/12/07/554191207.db2.gz	ZTWZVMIYIIVABD-XWGVYQGASA-N	-1	0	515.647	4.070	10	0	world	KIAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)[C@@H](O)[C@@H](O)[C@@]34C)[C@H]2[C@]1(C)O	ZINC000100060296	554197923	/nfs/dbraw/zinc/19/79/23/554197923.db2.gz	VULLSLYDWNGNKZ-KUUFOSARSA-N	-1	0	504.708	4.146	10	0		KIAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)[C@@H](O)[C@@H](O)[C@@]34C)[C@H]2[C@]1(C)O	ZINC000100060300	554197945	/nfs/dbraw/zinc/19/79/45/554197945.db2.gz	VULLSLYDWNGNKZ-GMJKZMCRSA-N	-1	0	504.708	4.146	10	0		KIAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@@H]3C(C)(C)[C@H](O)[C@@H](O)[C@@H](O)[C@@]34C)[C@H]2[C@]1(C)O	ZINC000101706311	554831465	/nfs/dbraw/zinc/83/14/65/554831465.db2.gz	VULLSLYDWNGNKZ-CTKGOJOUSA-N	-1	0	504.708	4.146	10	0		KIAERM
CCCN(C(=O)OCOC(=O)Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C	ZINC000168907498	562851555	/nfs/dbraw/zinc/85/15/55/562851555.db2.gz	XAYQDTPEOFCYIG-UHFFFAOYSA-N	-1	0	694.638	4.186	10	0		KIAERM
Cc1cc(O)c(I)cc1Oc1c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc1I	ZINC000169345424	562861600	/nfs/dbraw/zinc/86/16/00/562861600.db2.gz	PXIOMJSIQUTWMS-LBPRGKRZSA-N	-1	0	665.003	4.261	10	0		KIAERM
[NH3+][C@@H](Cc1cc(I)c(Cc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-]	ZINC000169346243	562861748	/nfs/dbraw/zinc/86/17/48/562861748.db2.gz	MTUGLISWKJCYIT-AWEZNQCLSA-N	-1	0	774.900	4.356	10	0		KIAERM
C[C@H]1OC(C)(C)N(C(=O)[C@H](COC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(=O)[O-]	ZINC000169722885	571559523	/nfs/dbraw/zinc/55/95/23/571559523.db2.gz	AVAILEBHPYBEGO-CQLNOVPUSA-N	-1	0	524.614	4.145	10	0		KIAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2[C@@]1(C)O	ZINC000252463741	571854601	/nfs/dbraw/zinc/85/46/01/571854601.db2.gz	YCOKATFNRPZIIU-BGSUFDEKSA-N	-1	0	504.708	4.148	10	0	endogenous,in-man	KIAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2[C@@]1(C)O	ZINC000252463742	571854573	/nfs/dbraw/zinc/85/45/73/571854573.db2.gz	YCOKATFNRPZIIU-KNSWIKSKSA-N	-1	0	504.708	4.148	10	0	endogenous,in-man	KIAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2[C@]1(C)O	ZINC000252463743	574421073	/nfs/dbraw/zinc/42/10/73/574421073.db2.gz	YCOKATFNRPZIIU-PTBQPZFASA-N	-1	0	504.708	4.148	10	0	endogenous,in-man	KIAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2[C@]1(C)O	ZINC000252463744	574421071	/nfs/dbraw/zinc/42/10/71/574421071.db2.gz	YCOKATFNRPZIIU-UVDIFOAGSA-N	-1	0	504.708	4.148	10	0	endogenous,in-man	KIAERM
COC(=O)[C@]1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2C1	ZINC000253595397	572300647	/nfs/dbraw/zinc/30/06/47/572300647.db2.gz	CYJWWQALTIKOAG-BIVNPMOUSA-N	-1	0	532.718	4.330	10	0		KIAERM
COC(=O)[C@]1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2C1	ZINC000253595398	572300650	/nfs/dbraw/zinc/30/06/50/572300650.db2.gz	CYJWWQALTIKOAG-GMWMCZHPSA-N	-1	0	532.718	4.330	10	0		KIAERM
COC(=O)[C@]1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@@](C)(CO)[C@@H](O)[C@@H](O)C[C@@]43C)[C@@H]2C1	ZINC000253595399	572300644	/nfs/dbraw/zinc/30/06/44/572300644.db2.gz	CYJWWQALTIKOAG-QOBZXSBQSA-N	-1	0	532.718	4.330	10	0		KIAERM
COC(=O)[C@]1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@@](C)(CO)[C@@H](O)[C@@H](O)C[C@@]43C)[C@H]2C1	ZINC000253595400	572300627	/nfs/dbraw/zinc/30/06/27/572300627.db2.gz	CYJWWQALTIKOAG-XKANPVNPSA-N	-1	0	532.718	4.330	10	0		KIAERM
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(C(=O)C(F)(F)F)cn3CC(=O)N[C@@H](CC(C)C)C(=O)[O-])cc1	ZINC000254286811	572302264	/nfs/dbraw/zinc/30/22/64/572302264.db2.gz	SOOLLEBJNGCDOZ-FQEVSTJZSA-N	-1	0	553.559	4.111	10	0	in-vitro	KIAERM
O=C([O-])CCS[C@H]1CC(=O)N(C[C@H]2CC[C@H](C(=O)OCC3c4ccccc4-c4ccccc43)CC2)C1=O	ZINC000261507992	572112711	/nfs/dbraw/zinc/11/27/11/572112711.db2.gz	OQXIWDUCPKMDFC-MHPIHPPYSA-N	-1	0	521.635	4.484	10	0		KIAERM
O=C([O-])CCS[C@@H]1CC(=O)N(C[C@H]2CC[C@H](C(=O)OCC3c4ccccc4-c4ccccc43)CC2)C1=O	ZINC000261507993	572112840	/nfs/dbraw/zinc/11/28/40/572112840.db2.gz	OQXIWDUCPKMDFC-MPCDZSKCSA-N	-1	0	521.635	4.484	10	0		KIAERM
C/C(=C\[C@H](O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O)C(=O)[O-]	ZINC000299817723	572139600	/nfs/dbraw/zinc/13/96/00/572139600.db2.gz	PRJBNEAPLDQWLQ-UTAMZVLSSA-N	-1	0	514.659	4.052	10	0		KIAERM
C/C(=C/C(=O)C[C@@H](C)C(=O)[O-])[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O	ZINC000299817737	572139644	/nfs/dbraw/zinc/13/96/44/572139644.db2.gz	QXLYRDZEWGVGFS-FWMVOSDYSA-N	-1	0	510.627	4.468	10	0		KIAERM
C/C(=C/C(=O)C[C@@H](C)C(=O)[O-])[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O	ZINC000299817738	572140128	/nfs/dbraw/zinc/14/01/28/572140128.db2.gz	QXLYRDZEWGVGFS-NKSQGJRUSA-N	-1	0	510.627	4.468	10	0		KIAERM
C/C(=C/C(=O)C[C@@H](C)C(=O)[O-])[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O	ZINC000299817789	572140082	/nfs/dbraw/zinc/14/00/82/572140082.db2.gz	SXBOKJLQZQAVPU-FWRPVCIQSA-N	-1	0	512.643	4.260	10	0		KIAERM
C/C(=C/C(=O)C[C@@H](C)C(=O)[O-])[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O	ZINC000299817790	572140137	/nfs/dbraw/zinc/14/01/37/572140137.db2.gz	SXBOKJLQZQAVPU-KCLNJBTFSA-N	-1	0	512.643	4.260	10	0		KIAERM
COc1ccc([C@@H]2SC[C@@H](C(=O)[O-])N2C(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1	ZINC000301320026	572143569	/nfs/dbraw/zinc/14/35/69/572143569.db2.gz	JXNQHEPNNPDLEP-IGKIAQTJSA-N	-1	0	548.617	4.270	10	0		KIAERM
COc1ccc([C@H]2SC[C@@H](C(=O)[O-])N2C(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1	ZINC000301320027	572143683	/nfs/dbraw/zinc/14/36/83/572143683.db2.gz	JXNQHEPNNPDLEP-RPLLCQBOSA-N	-1	0	548.617	4.270	10	0		KIAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ncc(I)s1	ZINC000381726504	572155644	/nfs/dbraw/zinc/15/56/44/572155644.db2.gz	MDWCDGCSIVCUNX-KRWDZBQOSA-N	-1	0	506.321	4.412	10	0		KIAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ncc(I)s1	ZINC000381726509	572155617	/nfs/dbraw/zinc/15/56/17/572155617.db2.gz	MDWCDGCSIVCUNX-QGZVFWFLSA-N	-1	0	506.321	4.412	10	0		KIAERM