smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1C#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000005812104	562935014	/nfs/dbraw/zinc/93/50/14/562935014.db2.gz	UQRINVXVCLEHJN-KKUMJFAQSA-N	-1	0	464.318	1.615	1	30		JDEFRM
Cc1ccc(S(=O)(=O)[N-]c2c(O)c3ccccc3c([O-])c2-[n+]2cccc(C(N)=O)c2)cc1	ZINC000006018961	562936451	/nfs/dbraw/zinc/93/64/51/562936451.db2.gz	VSNILVNUNMRDDT-PMACEKPBSA-O	-1	0	450.496	1.349	1	30		JDEFRM
Cc1ccc(S(=O)(=O)[N-]c2c(O)c3ccccc3c([O-])c2-[n+]2cccc(C(N)=O)c2)cc1	ZINC000006018963	562936454	/nfs/dbraw/zinc/93/64/54/562936454.db2.gz	VSNILVNUNMRDDT-VQTJNVASSA-O	-1	0	450.496	1.349	1	30		JDEFRM
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)NCC(=O)[O-]	ZINC000013731966	562985257	/nfs/dbraw/zinc/98/52/57/562985257.db2.gz	CVUCAISIRGBOGT-SQNIBIBYSA-N	-1	0	467.588	1.020	1	30		JDEFRM
O=C([O-])CC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NO	ZINC000026502102	563029206	/nfs/dbraw/zinc/02/92/06/563029206.db2.gz	UAIITDYGRPOVMA-WOJBJXKFSA-N	-1	0	482.493	1.860	1	30		JDEFRM
O=C([O-])CCC(=O)O[C@H](CC#CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1)Cn1ccnc1[N+](=O)[O-]	ZINC000026578902	563031037	/nfs/dbraw/zinc/03/10/37/563031037.db2.gz	DZJPOBQZWQXYRM-OAHLLOKOSA-N	-1	0	494.438	1.344	1	30		JDEFRM
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CCCC(=O)[O-]	ZINC000026669503	563033192	/nfs/dbraw/zinc/03/31/92/563033192.db2.gz	LTRFXCQZLSSSPG-BZSNNMDCSA-N	-1	0	451.589	1.544	1	30		JDEFRM
COC(=O)CCCC#Cc1ccc(C[C@H](NC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)[O-])cc1	ZINC000027847866	563051805	/nfs/dbraw/zinc/05/18/05/563051805.db2.gz	MBVLVQXFVMZUIM-FQEVSTJZSA-N	-1	0	472.519	1.455	1	30		JDEFRM
CO/N=C(\C(=O)N[C@@H](Cc1ccc(C#CCCCC(=O)OC)cc1)C(=O)[O-])c1csc(N)n1	ZINC000027855805	563051952	/nfs/dbraw/zinc/05/19/52/563051952.db2.gz	IOGVPTNSUSMGJO-LAJDHHRJSA-N	-1	0	472.523	1.583	1	30		JDEFRM
O=C[C@H](CC(=O)[O-])NC(=O)c1cnc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cn1	ZINC000028569183	563070315	/nfs/dbraw/zinc/07/03/15/563070315.db2.gz	LDRRHFUVWGXXJG-KRWDZBQOSA-N	-1	0	499.487	1.865	1	30		JDEFRM
Cn1cncc1CN1C[C@@H](N(CC(=O)[O-])S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	ZINC000028815193	563079250	/nfs/dbraw/zinc/07/92/50/563079250.db2.gz	IIGHLDQHHJWZQC-SFHVURJKSA-N	-1	0	466.523	1.394	1	30		JDEFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCO/N=C(\C)c3ccc(Cl)cc3)[C@H]2SC1	ZINC000029204858	563098298	/nfs/dbraw/zinc/09/82/98/563098298.db2.gz	WCMBHINJUROAKA-UFZNEBFXSA-N	-1	0	495.941	1.772	1	30		JDEFRM
CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)N=S(=O)([O-])c3ccccc3)CC2)nc1C	ZINC000034637183	563114235	/nfs/dbraw/zinc/11/42/35/563114235.db2.gz	HZWVJSZPVJHIRF-UHFFFAOYSA-N	-1	0	457.512	1.863	1	30		JDEFRM
NS(=O)(=O)c1nnc([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1	ZINC000034718062	563114872	/nfs/dbraw/zinc/11/48/72/563114872.db2.gz	ZIZPSSXZSNIUPK-UHFFFAOYSA-N	-1	0	462.297	1.353	1	30		JDEFRM
COC(=O)[C@]12Oc3cc4c(c(OC)c3C([O-])=C1C(=O)[C@@H]1O[C@@H]1[C@@H]2O)-c1cccc2c(=O)on(c21)C4	ZINC000040901478	563154829	/nfs/dbraw/zinc/15/48/29/563154829.db2.gz	RIKYBXAATXJJIK-CIEVZJJWSA-N	-1	0	479.397	1.073	1	30		JDEFRM
C[C@]12CC[C@H]3[C@@H](CCC4=C(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)C(=O)CC[C@@]43C)[C@@H]1CCC2=O	ZINC000031415834	571743147	/nfs/dbraw/zinc/74/31/47/571743147.db2.gz	JIKFCHILHFFTSH-YALXHDRVSA-N	-1	0	478.538	1.324	1	30	endogenous,world	JDEFRM
COc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](CC#CCN3CCOCC3)C(=O)[O-])cc2)cc1	ZINC000013862473	563002907	/nfs/dbraw/zinc/00/29/07/563002907.db2.gz	SBPZKNUSQCPAAY-XMMPIXPASA-N	-1	0	482.558	1.552	1	30		JDEFRM
O=C([O-])CCC(=O)O[C@@H](CC#CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1)Cn1ccnc1[N+](=O)[O-]	ZINC000026578901	563031125	/nfs/dbraw/zinc/03/11/25/563031125.db2.gz	DZJPOBQZWQXYRM-HNNXBMFYSA-N	-1	0	494.438	1.344	1	30		JDEFRM
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](S)CCCC(=O)[O-]	ZINC000026669507	563033243	/nfs/dbraw/zinc/03/32/43/563033243.db2.gz	LTRFXCQZLSSSPG-OKZBNKHCSA-N	-1	0	451.589	1.544	1	30		JDEFRM
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H]1O	ZINC000027212356	563042094	/nfs/dbraw/zinc/04/20/94/563042094.db2.gz	RJHSJRODVBTGKT-ZHCJQAHYSA-N	-1	0	471.557	1.173	1	30		JDEFRM
O=C([O-])c1cn(C2CC2)c2cc(N3CCN(/C=N/C(=O)c4cnccn4)CC3)c(F)cc2c1=O	ZINC000028648364	563073630	/nfs/dbraw/zinc/07/36/30/563073630.db2.gz	LSIFNVCQFSFQFG-UVHMKAGCSA-N	-1	0	464.457	1.954	1	30		JDEFRM
CSc1c(O)c2c(c(O)c1SC)[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)N3C	ZINC000040440086	563143853	/nfs/dbraw/zinc/14/38/53/563143853.db2.gz	XXOFZTUABAQTFI-VDVLUQLZSA-N	-1	0	451.570	1.481	1	30		JDEFRM
C=CCN1c2c(N)nc(N)[nH+]c2CC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000040917440	563155874	/nfs/dbraw/zinc/15/58/74/563155874.db2.gz	PFMYSPVFKUTVOH-RDJZCZTQSA-N	-1	0	483.529	1.108	1	30		JDEFRM
CCC(=O)ON1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2ccnc(-c3ccccc3)n2)CC1	ZINC000043009773	563164038	/nfs/dbraw/zinc/16/40/38/563164038.db2.gz	UMPAKYQQDBFQJM-SFHVURJKSA-N	-1	0	469.498	1.119	1	30		JDEFRM
COc1ccc(C=Nc2[nH]c3nnc(C)n3c(=O)c2S(=O)(=O)[N-]N=Cc2cccs2)cc1	ZINC000043071729	563166333	/nfs/dbraw/zinc/16/63/33/563166333.db2.gz	IXJPBKJVWUCBJM-CLVAPQHMSA-N	-1	0	471.524	1.859	1	30		JDEFRM
CCC(=O)ON1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2nccc(-c3ccccc3)n2)CC1	ZINC000043080194	563166988	/nfs/dbraw/zinc/16/69/88/563166988.db2.gz	MVSVZIDOMNPPIB-SFHVURJKSA-N	-1	0	469.498	1.119	1	30		JDEFRM
COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)CCC(=O)[O-])ccc3C[C@@H]2C(=O)NO)cc1	ZINC000003939393	562930241	/nfs/dbraw/zinc/93/02/41/562930241.db2.gz	QFZXMLHPDXMOKQ-GOSISDBHSA-N	-1	0	477.495	1.120	1	30		JDEFRM
CC(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(N(C)C)c4C[C@H]3C[C@@H]12	ZINC000004475285	562933440	/nfs/dbraw/zinc/93/34/40/562933440.db2.gz	NOVCVIHKUSKQHJ-SFGRBYKHSA-N	-1	0	456.495	1.529	1	30		JDEFRM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2c(O)c3ccccc3c([O-])c2-[n+]2ccccc2)cc1	ZINC000006018953	562936440	/nfs/dbraw/zinc/93/64/40/562936440.db2.gz	ZPEHOWSJXSHXBX-NHCUHLMSSA-O	-1	0	450.496	1.900	1	30	endogenous,in-man	JDEFRM
CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccccc1)CC(=O)NO)C(=O)NCCC(=O)[O-]	ZINC000013742005	562987226	/nfs/dbraw/zinc/98/72/26/562987226.db2.gz	KWXOWVYUSBDBIB-OXQOHEQNSA-N	-1	0	465.547	1.869	1	30		JDEFRM
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(N)=O)C(=O)[O-])cc1	ZINC000025965418	563020563	/nfs/dbraw/zinc/02/05/63/563020563.db2.gz	HPQJXRRPLVSADL-OAQYLSRUSA-N	-1	0	475.505	1.732	1	30		JDEFRM
CCCCc1ccc(NC(=O)CCc2ccccc2)c(=O)n1CC(=O)N[C@H](C=O)CC(=O)[O-]	ZINC000026269044	563025034	/nfs/dbraw/zinc/02/50/34/563025034.db2.gz	OQQIXFDJYGLQKH-SFHVURJKSA-N	-1	0	455.511	1.921	1	30		JDEFRM
O=C([O-])CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NO	ZINC000026502105	563029163	/nfs/dbraw/zinc/02/91/63/563029163.db2.gz	UAIITDYGRPOVMA-VQTJNVASSA-N	-1	0	482.493	1.860	1	30		JDEFRM
Cc1cc2nc(-c3ccc(C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)[O-])cc3)[nH]c2cc1C	ZINC000028712795	563077216	/nfs/dbraw/zinc/07/72/16/563077216.db2.gz	KFQSILWIEPXKTJ-INIZCTEOSA-N	-1	0	467.486	1.906	1	30		JDEFRM
O=C[C@H](CC(=O)[O-])NC(=O)[C@@H]1CC[C@@H]2CC=CC[C@H](NC(=O)c3nccc4ccccc43)C(=O)N21	ZINC000028713413	563077280	/nfs/dbraw/zinc/07/72/80/563077280.db2.gz	JAWRIEQMVLZYDF-ZULIPRJHSA-N	-1	0	478.505	1.201	1	30		JDEFRM
CCCC(CCC)=NOCCC(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]12	ZINC000029209024	563098449	/nfs/dbraw/zinc/09/84/49/563098449.db2.gz	MPQJWHYLGQYIPS-LPHOPBHVSA-N	-1	0	455.533	1.651	1	30		JDEFRM
CCOC(=O)c1cc(C#N)c(N2CC(NC(=O)N=S(=O)([O-])Cc3ccccc3)C2)nc1C	ZINC000034845657	563116837	/nfs/dbraw/zinc/11/68/37/563116837.db2.gz	WWDNTQYRTZSERA-UHFFFAOYSA-N	-1	0	457.512	1.661	1	30		JDEFRM
CCC(=O)ON1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cccc(-c3ccccc3)n2)CC1	ZINC000043060029	563165657	/nfs/dbraw/zinc/16/56/57/563165657.db2.gz	JRFWLUDRJQGQJB-FQEVSTJZSA-N	-1	0	468.510	1.724	1	30		JDEFRM
C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000040165223	574414570	/nfs/dbraw/zinc/41/45/70/574414570.db2.gz	GCIVSXAHMONYLO-HMAFJQTKSA-N	-1	0	462.539	1.572	1	30	endogenous,in-man	JDEFRM
C=C1[C@@H](OC(C)=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]1(COC3=O)[C@H](C(=O)[O-])C(C)(C)CC[C@@H]1OC(C)=O	ZINC000095918637	560055209	/nfs/dbraw/zinc/05/52/09/560055209.db2.gz	HWECIBWYUKPCRM-NGJZZLBISA-N	-1	0	464.511	1.857	1	30	biogenic,in-vitro	JDEFRM
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1C#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000005812106	562935006	/nfs/dbraw/zinc/93/50/06/562935006.db2.gz	UQRINVXVCLEHJN-ILXRZTDVSA-N	-1	0	464.318	1.615	1	30		JDEFRM
CC(C)[C@H]1C(=O)C(C(N)=O)=C([O-])[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(N(C)C)c4C[C@H]3C[C@@H]12	ZINC000008034247	562938663	/nfs/dbraw/zinc/93/86/63/562938663.db2.gz	NOVCVIHKUSKQHJ-GMASTSJYSA-N	-1	0	456.495	1.529	1	30		JDEFRM
O=C[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCCNS(=O)(=O)c1ccc(O)cc1)c1ccccc1	ZINC000013553893	562973512	/nfs/dbraw/zinc/97/35/12/562973512.db2.gz	IQJIKHFJPIUTJF-PXNSSMCTSA-N	-1	0	462.524	1.783	1	30		JDEFRM
O=C([O-])C[C@H](NC(=O)c1ccc([C@H]2CC2=C([O-])NC2=[NH+]CCCN2)s1)c1ccc2c(c1)OCO2	ZINC000026165702	563023066	/nfs/dbraw/zinc/02/30/66/563023066.db2.gz	NPDBORVFSYLFHX-KKUMJFAQSA-N	-1	0	484.534	1.992	1	30		JDEFRM
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)[O-])NC(=S)Nc1ccc(C#N)cc1	ZINC000026569315	563029924	/nfs/dbraw/zinc/02/99/24/563029924.db2.gz	JYZJRADNUWZBPO-ROUUACIJSA-N	-1	0	454.508	1.588	1	30		JDEFRM
COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)[O-])NC(=S)Nc1ccc(C#N)cc1	ZINC000026569306	563029961	/nfs/dbraw/zinc/02/99/61/563029961.db2.gz	JYZJRADNUWZBPO-QZTJIDSGSA-N	-1	0	454.508	1.588	1	30		JDEFRM
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H]1O	ZINC000027298712	563042247	/nfs/dbraw/zinc/04/22/47/563042247.db2.gz	BIRNJUNFRITRFT-PFSKNGSLSA-N	-1	0	485.584	1.563	1	30		JDEFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCO/N=C(\C)c3ccc(Cl)cc3)[C@@H]2SC1	ZINC000029204853	563098320	/nfs/dbraw/zinc/09/83/20/563098320.db2.gz	WCMBHINJUROAKA-VRRXETNQSA-N	-1	0	495.941	1.772	1	30		JDEFRM
CCCC(CCC)=NOCCC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]12	ZINC000029209027	563098510	/nfs/dbraw/zinc/09/85/10/563098510.db2.gz	MPQJWHYLGQYIPS-APWZRJJASA-N	-1	0	455.533	1.651	1	30		JDEFRM
CCC(=O)ON1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(-c3ccccc3)ccn2)CC1	ZINC000043119974	563167296	/nfs/dbraw/zinc/16/72/96/563167296.db2.gz	ZZEYSHVFQJAYFG-IBGZPJMESA-N	-1	0	468.510	1.724	1	30		JDEFRM
CCCCCCCCCCCCCC(=O)N[C@@H]1[C@H](O)C[C@](OC)(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO	ZINC000043426988	563169967	/nfs/dbraw/zinc/16/99/67/563169967.db2.gz	OFXLVSZRRSGPSS-HUVNGLTLSA-N	-1	0	491.622	1.464	1	30		JDEFRM
C#CCO/N=C/c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)nn1	ZINC000049112153	563202454	/nfs/dbraw/zinc/20/24/54/563202454.db2.gz	RPZLZBLDESHXJP-OPEKNORGSA-N	-1	0	479.472	1.985	1	30		JDEFRM
CO[C@]12O[C@H](O)C3=C1[C@@](C)(CCC3=O)c1cc3c(OS(=O)(=O)[O-])ccc(O)c3cc1C2=O	ZINC000058541132	563207136	/nfs/dbraw/zinc/20/71/36/563207136.db2.gz	VEGXLIPPUQZJQC-ACRUOGEOSA-N	-1	0	462.432	1.532	1	30		JDEFRM
COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)[O-])NC(=S)Nc1ccc(C#N)cc1	ZINC000026569312	563029926	/nfs/dbraw/zinc/02/99/26/563029926.db2.gz	JYZJRADNUWZBPO-ZWKOTPCHSA-N	-1	0	454.508	1.588	1	30		JDEFRM
O=C([O-])[C@@]1(N(CCN2CCCC2=O)S(=O)(=O)c2ccc(C#CCO)cc2)C[C@H]1c1ccccc1	ZINC000040916274	563155605	/nfs/dbraw/zinc/15/56/05/563155605.db2.gz	PQAOXXATDVPXAR-WIOPSUGQSA-N	-1	0	482.558	1.654	1	30		JDEFRM
CO/N=C/c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)nn1	ZINC000049110604	563202224	/nfs/dbraw/zinc/20/22/24/563202224.db2.gz	KKXXTKWKYIEKIK-NUGSKGIGSA-N	-1	0	455.450	1.982	1	30		JDEFRM
CC(C)[C@H](CC(=O)NCCc1cc(N(C)C)nc2ccccc12)C(=O)N[C@H](C=O)CC(=O)[O-]	ZINC000058581277	563207741	/nfs/dbraw/zinc/20/77/41/563207741.db2.gz	RGPCAYSTONLHJL-HKUYNNGSSA-N	-1	0	456.543	1.780	1	30		JDEFRM
COc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](CC#CCN3CCOCC3)C(=O)[O-])cc2)cc1	ZINC000013862472	563002831	/nfs/dbraw/zinc/00/28/31/563002831.db2.gz	SBPZKNUSQCPAAY-DEOSSOPVSA-N	-1	0	482.558	1.552	1	30		JDEFRM
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CC#CCN3CCOCC3)C(=O)[O-])cc2)cc1	ZINC000013862468	563002843	/nfs/dbraw/zinc/00/28/43/563002843.db2.gz	DPNFTGXQMOIHKK-QFIPXVFZSA-N	-1	0	458.536	1.819	1	30		JDEFRM
COc1ccc(-c2ccc(S(=O)(=O)N[C@H](CC#CCN3CCOCC3)C(=O)[O-])cc2)cc1	ZINC000013862469	563002918	/nfs/dbraw/zinc/00/29/18/563002918.db2.gz	DPNFTGXQMOIHKK-JOCHJYFZSA-N	-1	0	458.536	1.819	1	30		JDEFRM
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)[O-])NC(=S)Nc1ccc(C#N)cc1	ZINC000026569309	563029941	/nfs/dbraw/zinc/02/99/41/563029941.db2.gz	JYZJRADNUWZBPO-MSOLQXFVSA-N	-1	0	454.508	1.588	1	30		JDEFRM
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)NC)C(=O)[O-])cc1	ZINC000026980415	563038617	/nfs/dbraw/zinc/03/86/17/563038617.db2.gz	WAAVJIITQLGNGD-JOCHJYFZSA-N	-1	0	489.532	1.581	1	30		JDEFRM
Cn1cncc1CN1C[C@H](N(CC(=O)[O-])S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	ZINC000028815196	563079222	/nfs/dbraw/zinc/07/92/22/563079222.db2.gz	IIGHLDQHHJWZQC-GOSISDBHSA-N	-1	0	466.523	1.394	1	30		JDEFRM
NCC(=O)[N-]S(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1	ZINC000036124406	563122399	/nfs/dbraw/zinc/12/23/99/563122399.db2.gz	ILMQREGUORVTSS-UHFFFAOYSA-N	-1	0	451.415	1.175	1	30		JDEFRM
CCSC1=C(SCC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@H]5OC[C@@H]2N53)N4C)C1=O	ZINC000043100609	563167081	/nfs/dbraw/zinc/16/70/81/563167081.db2.gz	LJQRATWOSMWLOU-ZIBADVQWSA-N	-1	0	450.582	1.739	1	30		JDEFRM
CCCCCCCCCCCCCC(=O)N[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)[O-]	ZINC000049793865	563204014	/nfs/dbraw/zinc/20/40/14/563204014.db2.gz	OWCLTFSGQKRODN-ZEABRUIGSA-N	-1	0	477.595	1.073	1	30		JDEFRM
COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)CCC(=O)[O-])ccc3C[C@H]2C(=O)NO)cc1	ZINC000001546428	562921055	/nfs/dbraw/zinc/92/10/55/562921055.db2.gz	QFZXMLHPDXMOKQ-SFHVURJKSA-N	-1	0	477.495	1.120	1	30		JDEFRM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2c(O)c3ccccc3c([O-])c2-[n+]2ccccc2)cc1	ZINC000006018955	562936444	/nfs/dbraw/zinc/93/64/44/562936444.db2.gz	ZPEHOWSJXSHXBX-SFTDATJTSA-O	-1	0	450.496	1.900	1	30	endogenous,in-man	JDEFRM
O=C[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCNS(=O)(=O)c1ccc(O)cc1)c1ccccc1	ZINC000013553894	562973514	/nfs/dbraw/zinc/97/35/14/562973514.db2.gz	IQJIKHFJPIUTJF-FXAWDEMLSA-N	-1	0	462.524	1.783	1	30		JDEFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCO/N=C(\C)c3ccc(Cl)cc3)[C@H]2SC1	ZINC000029204867	563098313	/nfs/dbraw/zinc/09/83/13/563098313.db2.gz	WCMBHINJUROAKA-DQFTVGBOSA-N	-1	0	495.941	1.772	1	30		JDEFRM
CCCC(CCC)=NOCCC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12	ZINC000029209036	563098493	/nfs/dbraw/zinc/09/84/93/563098493.db2.gz	MPQJWHYLGQYIPS-VQIMIIECSA-N	-1	0	455.533	1.651	1	30		JDEFRM
CCCC(CCC)=NOCCC(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12	ZINC000029209032	563098500	/nfs/dbraw/zinc/09/85/00/563098500.db2.gz	MPQJWHYLGQYIPS-QFBILLFUSA-N	-1	0	455.533	1.651	1	30		JDEFRM
CCSC1=C(SCC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@@H](C#N)N3[C@H]2CO)N4C)C1=O	ZINC000043226434	563168935	/nfs/dbraw/zinc/16/89/35/563168935.db2.gz	MUFUPGGMOPNAHA-WWJWCPLUSA-N	-1	0	477.608	1.267	1	30		JDEFRM
CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)[O-]	ZINC000049793864	563203997	/nfs/dbraw/zinc/20/39/97/563203997.db2.gz	OWCLTFSGQKRODN-GYWAETMMSA-N	-1	0	477.595	1.073	1	30		JDEFRM
CC(C)[C@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(N(C)C)c4C[C@H]3C[C@@H]12	ZINC000008582293	562939671	/nfs/dbraw/zinc/93/96/71/562939671.db2.gz	NOVCVIHKUSKQHJ-HNEXFPMRSA-N	-1	0	456.495	1.529	1	30		JDEFRM
CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CC(=O)[O-])SC(C)(C)[C@@H]2C(=O)NO)cc1	ZINC000028572481	563071378	/nfs/dbraw/zinc/07/13/78/563071378.db2.gz	VDJRMQXPNKTLQA-YOEHRIQHSA-N	-1	0	456.542	1.322	1	30		JDEFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCO/N=C(\C)c3ccc(Cl)cc3)[C@@H]2SC1	ZINC000029204863	563098277	/nfs/dbraw/zinc/09/82/77/563098277.db2.gz	WCMBHINJUROAKA-KRMBDEGVSA-N	-1	0	495.941	1.772	1	30		JDEFRM
C=CCN1c2c(N)nc(N)[nH+]c2CC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000040917438	563155957	/nfs/dbraw/zinc/15/59/57/563155957.db2.gz	PFMYSPVFKUTVOH-WBVHZDCISA-N	-1	0	483.529	1.108	1	30		JDEFRM
CCSC1=C(SCC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@@H]5OC[C@@H]2N53)N4C)C1=O	ZINC000043100613	563167117	/nfs/dbraw/zinc/16/71/17/563167117.db2.gz	LJQRATWOSMWLOU-HSORIQKNSA-N	-1	0	450.582	1.739	1	30		JDEFRM
CCSC1=C(SCC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@H](C#N)N3[C@H]2CO)N4C)C1=O	ZINC000043226432	563168916	/nfs/dbraw/zinc/16/89/16/563168916.db2.gz	MUFUPGGMOPNAHA-WSRVUTDQSA-N	-1	0	477.608	1.267	1	30		JDEFRM