smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1cc(F)c(S(=O)(=O)[N-][C@@H]2CCCCN(CC(=O)[O-])C2=O)c(F)c1	ZINC001574486216	961683388	/nfs/dbraw/zinc/68/33/88/961683388.db2.gz	SQAUOQHZTFVFEH-GFCCVEGCSA-N	-2	0	387.364	0.580	20	30		GCEDRL
C[C@H](C(=O)[O-])[C@@H](C)S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N(c2ccc(C#N)cc2)C1	ZINC001589453808	986867918	/nfs/dbraw/zinc/86/79/18/986867918.db2.gz	RCBSDYJIJLKALM-LOWVWBTDSA-N	-2	0	393.421	0.466	20	30		GCEDRL
C[C@@H](C(=O)[O-])S(=O)(=O)[N-]C(=O)C1CCN(c2ccc(C#N)cc2F)CC1	ZINC001589495135	987073400	/nfs/dbraw/zinc/07/34/00/987073400.db2.gz	MMLRVFFEBIKWOC-JTQLQIEISA-N	-2	0	383.401	0.833	20	30		GCEDRL
CC(C)(CS(=O)(=O)[N-]C(=O)c1ccn(-c2cccc(C#N)c2)n1)C(=O)[O-]	ZINC001590798841	990624700	/nfs/dbraw/zinc/62/47/00/990624700.db2.gz	FTLVOYAUEDQZAZ-UHFFFAOYSA-N	-2	0	376.394	0.914	20	30		GCEDRL
C[C@H]1CC[C@](NC(=O)Cn2cc(C#N)c(=O)[n-]c2=O)(C(=O)[O-])c2ccccc21	ZINC001594315044	999219833	/nfs/dbraw/zinc/21/98/33/999219833.db2.gz	UZZLHAIXDDRAES-JEOXALJRSA-N	-2	0	382.376	0.814	20	30		GCEDRL
N#Cc1cc(Br)cc(S(=O)(=O)[N-]C(=O)CSCC(=O)[O-])c1	ZINC000819096008	596959474	/nfs/dbraw/zinc/95/94/74/596959474.db2.gz	RAYHEQVNJLODMW-UHFFFAOYSA-N	-2	0	393.240	0.943	20	30		GCEDRL
COC(=O)c1[n-]n(-c2ccc(C#N)cc2)c(=O)c1CCOC(=O)[C@@H]1C[C@@H]1C(=O)[O-]	ZINC000737642963	599729855	/nfs/dbraw/zinc/72/98/55/599729855.db2.gz	WPPCGDUJYJSDRG-UONOGXRCSA-N	-2	0	399.359	0.630	20	30		GCEDRL
COC(=O)c1[n-]n(-c2ccc(C#N)cc2)c(=O)c1CCOC(=O)[C@@H]1C[C@H]1C(=O)[O-]	ZINC000737642964	599729980	/nfs/dbraw/zinc/72/99/80/599729980.db2.gz	WPPCGDUJYJSDRG-ZIAGYGMSSA-N	-2	0	399.359	0.630	20	30		GCEDRL
Cc1nn2c([n-]nc2SC=C([O-])C(C(=O)[O-])c2nc3ccccc3[nH]2)nc1=O	ZINC000738928274	600003489	/nfs/dbraw/zinc/00/34/89/600003489.db2.gz	PPRUCOVZCKFARV-UHFFFAOYSA-N	-3	0	399.392	0.616	20	30		GCEDRL
CN(C)S(=O)(=O)c1cnn(C=C([O-])C(C(=O)[O-])c2nc3ccccc3[nH]2)c1	ZINC000737373527	600363368	/nfs/dbraw/zinc/36/33/68/600363368.db2.gz	FBIJVRWVIOLVQZ-UHFFFAOYSA-N	-2	0	391.409	0.536	20	30		GCEDRL
COC(=O)c1sc(S(=O)(=O)[N-]c2nn(C)cc2C#N)c(C(=O)[O-])c1C	ZINC000831479530	601487700	/nfs/dbraw/zinc/48/77/00/601487700.db2.gz	PHSYMLPNDNUNHV-UHFFFAOYSA-N	-2	0	384.395	0.947	20	30		GCEDRL
N#Cc1ccc(-n2[n-]c(C(=O)[O-])c(CCOC(=O)CCc3nnc[nH]3)c2=O)cc1	ZINC000833070635	601975590	/nfs/dbraw/zinc/97/55/90/601975590.db2.gz	PKHHTNRWOGRLLX-UHFFFAOYSA-N	-2	0	396.363	0.572	20	30		GCEDRL
N#Cc1cc(Br)cc(S(=O)(=O)[N-]C(=O)CCNC(=O)[O-])c1	ZINC000831114893	604128862	/nfs/dbraw/zinc/12/88/62/604128862.db2.gz	XCIIYJITTRMXNV-UHFFFAOYSA-N	-2	0	376.188	0.783	20	30		GCEDRL
CC(C)(Oc1ccc(C#N)cc1)C(=O)[N-]S(=O)(=O)N1CCC(C(=O)[O-])CC1	ZINC000826636984	604408450	/nfs/dbraw/zinc/40/84/50/604408450.db2.gz	YYGOSXGIBSWNTL-UHFFFAOYSA-N	-2	0	395.437	0.873	20	30		GCEDRL
C#CCOCCC(=O)[N-]S(=O)(=O)c1sc(C(=O)OC)c(C)c1C(=O)[O-]	ZINC000833364950	604604198	/nfs/dbraw/zinc/60/41/98/604604198.db2.gz	ZZRIYJRKAMLVLJ-UHFFFAOYSA-N	-2	0	389.407	0.386	20	30		GCEDRL
CCS(=O)(=O)[N-]c1cc(OC)ccc1S(=O)(=O)N(CC#N)CC(=O)[O-]	ZINC000833665215	604944126	/nfs/dbraw/zinc/94/41/26/604944126.db2.gz	DBCNVQMSHAQDMP-UHFFFAOYSA-N	-2	0	391.427	0.056	20	30		GCEDRL
Cn1cc(C#N)c([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nnn[n-]2)n1	ZINC000822665308	607156259	/nfs/dbraw/zinc/15/62/59/607156259.db2.gz	NKMNGLKMUQFVCS-UHFFFAOYSA-N	-2	0	375.330	0.181	20	30		GCEDRL
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cnc(C)c(C#N)c2)ccc1[O-]	ZINC000793427380	641470341	/nfs/dbraw/zinc/47/03/41/641470341.db2.gz	HGIQFRVHFPAZMN-UHFFFAOYSA-N	-2	0	382.423	0.676	20	30		GCEDRL
C=CCNC(=O)c1cccc(S(=O)(=O)NC[C@](C)(CC(=O)[O-])C(=O)[O-])c1	ZINC000548593591	1186332097	/nfs/dbraw/zinc/33/20/97/1186332097.db2.gz	IKVAXBNLEDBMTB-INIZCTEOSA-N	-2	0	384.410	0.446	20	30		GCEDRL
Cn1c(=O)c2ccc(C(=O)[N-]S(=O)(=O)CC3(C#N)CCC3)cc2[n-]c1=S	ZINC000771077847	1202123452	/nfs/dbraw/zinc/12/34/52/1202123452.db2.gz	HNFCNPKVDDSMMB-UHFFFAOYSA-N	-2	0	392.462	0.976	20	30		GCEDRL
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(C#N)cc2OC)ccc1[O-]	ZINC000790408342	1205463770	/nfs/dbraw/zinc/46/37/70/1205463770.db2.gz	WPFRWGZZORIFNR-UHFFFAOYSA-N	-2	0	397.434	0.981	20	30		GCEDRL
COC(=O)n1ncc(C#N)c1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)[O-])c1	ZINC001185327022	1205921437	/nfs/dbraw/zinc/92/14/37/1205921437.db2.gz	YCGHPGQZHCPFHY-UHFFFAOYSA-N	-2	0	380.338	0.877	20	30		GCEDRL
N#Cc1nccnc1N1CCN(C(=O)c2ccccc2OP(=O)([O-])[O-])CC1	ZINC001189888380	1206022343	/nfs/dbraw/zinc/02/23/43/1206022343.db2.gz	YMXLGRJLGBVTSI-UHFFFAOYSA-N	-2	0	389.308	0.782	20	30		GCEDRL
COC(=O)n1ncc(C#N)c1NC(=O)c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1	ZINC001189933054	1206022976	/nfs/dbraw/zinc/02/29/76/1206022976.db2.gz	HLSUEHGADBXCJD-UHFFFAOYSA-N	-2	0	394.321	0.566	20	30		GCEDRL
C=C[C@@H]1C[C@@]1(NC(=O)c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1)C(=O)OCC	ZINC001189941885	1206023347	/nfs/dbraw/zinc/02/33/47/1206023347.db2.gz	TURPLDQAFIZVEX-BZNIZROVSA-N	-2	0	383.378	0.869	20	30		GCEDRL
CC(C)(C#N)CS(=O)(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-]	ZINC001602830813	971654342	/nfs/dbraw/zinc/65/43/42/971654342.db2.gz	ZLMGKZBOFHZFPO-BDAKNGLRSA-N	-2	0	385.364	0.462	20	30		GCEDRL
Cc1onc(CC(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])c1C#N	ZINC001594510482	955385782	/nfs/dbraw/zinc/38/57/82/955385782.db2.gz	ZFAAEGPSZPPVHO-SKDRFNHKSA-N	-2	0	388.302	0.520	20	30		GCEDRL
CC(C)(CC#N)CS(=O)(=O)N1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-]	ZINC000849231513	955780229	/nfs/dbraw/zinc/78/02/29/955780229.db2.gz	FQCYFPQBLDMEQZ-UWVGGRQHSA-N	-2	0	399.391	0.852	20	30		GCEDRL
C=CCCn1cc(C(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])nn1	ZINC000851700580	955814463	/nfs/dbraw/zinc/81/44/63/955814463.db2.gz	CCMKYQXSQOEJFL-MWLCHTKSSA-N	-2	0	389.334	0.591	20	30		GCEDRL
C=CCCn1cc(C(=O)N2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])nn1	ZINC000851700576	955815102	/nfs/dbraw/zinc/81/51/02/955815102.db2.gz	CCMKYQXSQOEJFL-GXSJLCMTSA-N	-2	0	389.334	0.591	20	30		GCEDRL
N#Cc1cn(C2CN(C(=O)N[C@@H]3C[C@@H](C(=O)[O-])c4ccccc43)C2)c(=O)[n-]c1=O	ZINC001594632225	956350057	/nfs/dbraw/zinc/35/00/57/956350057.db2.gz	YRSZQKGXRPGQMF-HUUCEWRRSA-N	-2	0	395.375	0.700	20	30		GCEDRL
Cc1nc(C(=O)N2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])ccc1C#N	ZINC001330606672	957724428	/nfs/dbraw/zinc/72/44/28/957724428.db2.gz	RTABPYRZOJVILS-JQWIXIFHSA-N	-2	0	384.314	0.998	20	30		GCEDRL
Cc1cc(C(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])ncc1C#N	ZINC001574312419	960766986	/nfs/dbraw/zinc/76/69/86/960766986.db2.gz	KZEFDSKNFPIROS-ZYHUDNBSSA-N	-2	0	384.314	0.998	20	30		GCEDRL
N#Cc1cc(F)c(S(=O)(=O)[N-][C@H]2CCCCN(CC(=O)[O-])C2=O)c(F)c1	ZINC001574486218	961683684	/nfs/dbraw/zinc/68/36/84/961683684.db2.gz	SQAUOQHZTFVFEH-LBPRGKRZSA-N	-2	0	387.364	0.580	20	30		GCEDRL
C#CCOCCC(=O)[N-]S(=O)(=O)c1cc(Br)cc(C(=O)[O-])c1	ZINC001588489716	983528534	/nfs/dbraw/zinc/52/85/34/983528534.db2.gz	JZTQMOPFZMCCCD-UHFFFAOYSA-N	-2	0	390.211	0.992	20	30		GCEDRL
C=CCn1c(=O)c2ccc(C(=O)N[C@@H](Cn3ccnc3)C(=O)[O-])cc2[n-]c1=S	ZINC001588891408	984487389	/nfs/dbraw/zinc/48/73/89/984487389.db2.gz	JYVGZRUINJIEIP-AWEZNQCLSA-N	-2	0	399.432	0.951	20	30		GCEDRL
CSc1[n-]c(=O)c(C(=O)N2CCN([C@@]3(C(=O)[O-])CCOC3)CC2)cc1C#N	ZINC001599805029	988240153	/nfs/dbraw/zinc/24/01/53/988240153.db2.gz	RYAPPTPIDQIEIC-KRWDZBQOSA-N	-2	0	392.437	0.382	20	30		GCEDRL
CS(=O)(=O)c1cc([N-]S(=O)(=O)c2cncc(C#N)c2)cc(C(=O)[O-])c1	ZINC000578566669	530153935	/nfs/dbraw/zinc/15/39/35/530153935.db2.gz	DBYKZZDETHAVOU-UHFFFAOYSA-N	-2	0	381.391	0.856	20	30		GCEDRL
Cc1[nH]c(=O)c(-c2nn[n-]n2)c(C)c1CCC(=O)C(C#N)=C([O-])c1nccn1C	ZINC000822004348	607321802	/nfs/dbraw/zinc/32/18/02/607321802.db2.gz	FWASPZXWYSVQID-GFCCVEGCSA-N	-2	0	394.395	0.842	20	30		GCEDRL
N#Cc1cccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)NCC(=O)[O-])cc2)c1	ZINC000739139071	599876121	/nfs/dbraw/zinc/87/61/21/599876121.db2.gz	CUYRVJAQQHQWPB-UHFFFAOYSA-N	-2	0	395.418	0.722	20	30		GCEDRL
C=CCOCC(=O)[N-]S(=O)(=O)c1sc(C(=O)[O-])c(C)c1C(=O)OC	ZINC000736109395	599911453	/nfs/dbraw/zinc/91/14/53/599911453.db2.gz	LEQBTRUFVNFADX-UHFFFAOYSA-N	-2	0	377.396	0.549	20	30		GCEDRL
COC(=O)NCC(=O)OCCc1c(C(=O)[O-])[n-]n(-c2ccc(C#N)cc2)c1=O	ZINC000737637755	600130892	/nfs/dbraw/zinc/13/08/92/600130892.db2.gz	HOTKWSYBJQFJRD-UHFFFAOYSA-N	-2	0	388.336	0.177	20	30		GCEDRL
N#Cc1cc(F)c(S(=O)(=O)[N-]C2(C(=O)[O-])CCS(=O)(=O)CC2)c(F)c1	ZINC000833069557	601985793	/nfs/dbraw/zinc/98/57/93/601985793.db2.gz	FOQVQTBURMAXQB-UHFFFAOYSA-N	-2	0	394.377	0.147	20	30		GCEDRL
CS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C#N)nc2)cc1C(=O)[O-]	ZINC000728015787	1201388556	/nfs/dbraw/zinc/38/85/56/1201388556.db2.gz	VARRSRHTZUGUTK-UHFFFAOYSA-N	-2	0	396.406	0.824	20	30		GCEDRL
C=C[C@@H]1C[C@]1(Nc1ccc(P(=O)([O-])[O-])cc1)C(=O)[N-]S(=O)(=O)C1CC1	ZINC001170748720	1205691662	/nfs/dbraw/zinc/69/16/62/1205691662.db2.gz	MWWPHOXBVMONCD-MEBBXXQBSA-N	-3	0	386.366	0.455	20	30		GCEDRL
[NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)C1(C(=O)[O-])CCCCC1	ZINC001180443075	1205824413	/nfs/dbraw/zinc/82/44/13/1205824413.db2.gz	VOCVERIDJLBAIL-SNVBAGLBSA-N	-2	0	384.391	0.564	20	30		GCEDRL
C=CCn1c(=O)c2ccc(C(=O)N[C@H]3CCO[C@H]3C(=O)[O-])cc2[n-]c1=S	ZINC001588905019	984535135	/nfs/dbraw/zinc/53/51/35/984535135.db2.gz	MTMSFDFKAZTMIG-WCQYABFASA-N	-2	0	375.406	0.843	20	30		GCEDRL
CC#CC[C@@H](NS(=O)(=O)c1cc(C(=O)[O-])sc1C(=O)OC)C(=O)[O-]	ZINC001588925191	984586016	/nfs/dbraw/zinc/58/60/16/984586016.db2.gz	MLLDOXYNXVDGNV-SSDOTTSWSA-N	-2	0	375.380	0.378	20	30		GCEDRL
Cc1c(Br)c(C)n([N-]C(=O)c2cnc(C(=O)[O-])cn2)c(=O)c1C#N	ZINC001599970425	985996789	/nfs/dbraw/zinc/99/67/89/985996789.db2.gz	IVAGRIINITZBQG-UHFFFAOYSA-N	-2	0	392.169	0.971	20	30		GCEDRL
CN1C(=O)N[C@H](c2ccccc2)C(C(=O)[O-])=C1Cn1c(=O)[n-]cc(C#N)c1=O	ZINC001598555040	993046235	/nfs/dbraw/zinc/04/62/35/993046235.db2.gz	FBIUEMNESBGSJH-CQSZACIVSA-N	-2	0	381.348	0.143	20	30		GCEDRL
C=CC[C@@H](NS(=O)(=O)c1ccc(OC)cc1[N-]S(=O)(=O)CC)C(=O)[O-]	ZINC000274885437	531007976	/nfs/dbraw/zinc/00/79/76/531007976.db2.gz	DUTATWJDEOYBQV-LLVKDONJSA-N	-2	0	392.455	0.764	20	30		GCEDRL
O=C([O-])c1cccc(C#Cc2cccc(NC(=O)C(=O)NCc3nnn[n-]3)c2)c1	ZINC000739451018	600341585	/nfs/dbraw/zinc/34/15/85/600341585.db2.gz	XAMOGYVIVRTDLB-UHFFFAOYSA-N	-2	0	390.359	0.553	20	30		GCEDRL
O=C([O-])COc1cccc([C@@H]2NC(=S)NC(C(=O)[O-])=C2C(=O)C2CC2)c1	ZINC000738617735	600625693	/nfs/dbraw/zinc/62/56/93/600625693.db2.gz	TVNUNBWFVAAFCU-ZDUSSCGKSA-N	-2	0	376.390	0.987	20	30		GCEDRL
N#Cc1ccc(-n2[n-]c(C(=O)[O-])c(CCOC(=O)[C@@H]3CCNC(=O)C3)c2=O)cc1	ZINC000833070496	602254200	/nfs/dbraw/zinc/25/42/00/602254200.db2.gz	JFSJVQSBSJNAPA-GFCCVEGCSA-N	-2	0	398.375	0.347	20	30		GCEDRL
CC(C)C[C@H](NC(=O)C[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F)C(=O)[O-]	ZINC000833492159	605210210	/nfs/dbraw/zinc/21/02/10/605210210.db2.gz	JUSDQELQOZXXMO-LBPRGKRZSA-N	-2	0	389.380	0.730	20	30		GCEDRL
CCCCS(=O)(=O)[N-]C(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21	ZINC000744009765	640261888	/nfs/dbraw/zinc/26/18/88/640261888.db2.gz	VBZJMYWRLXKSKJ-NSHDSACASA-N	-2	0	387.483	0.750	20	30		GCEDRL
CC(C)([N-]C(=O)C(F)(F)F)C(=O)[N-]S(=O)(=O)c1cccc(F)c1C#N	ZINC000759676460	640555155	/nfs/dbraw/zinc/55/51/55/640555155.db2.gz	VECUWDAHCRAJEC-UHFFFAOYSA-N	-2	0	381.307	0.959	20	30		GCEDRL
CC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(C#N)nc2)cc1	ZINC000776304404	641093573	/nfs/dbraw/zinc/09/35/73/641093573.db2.gz	ZVLXUWOOPKOXSE-UHFFFAOYSA-N	-2	0	380.407	0.579	20	30		GCEDRL
C[C@@](O)(C[N-]C(=O)C(F)(F)C(=O)[N-]C[C@](C)(O)C(F)(F)F)C(F)(F)F	ZINC000865963557	641289946	/nfs/dbraw/zinc/28/99/46/641289946.db2.gz	SSLHBMIBNHIBAH-OCAPTIKFSA-N	-2	0	390.227	0.481	20	30		GCEDRL
COC(=O)[C@H](CC[N-]C(=O)C(F)(F)C(F)F)[N-]C(=O)C(F)(F)C(F)F	ZINC000870863484	641445349	/nfs/dbraw/zinc/44/53/49/641445349.db2.gz	KDAZAXSNTKBSJQ-BYPYZUCNSA-N	-2	0	388.211	0.951	20	30		GCEDRL
CCS(=O)(=O)[N-]c1cc(OC)ccc1S(=O)(=O)[N-]c1c(C#N)cnn1C	ZINC000274701320	1184197971	/nfs/dbraw/zinc/19/79/71/1184197971.db2.gz	NTNULRFHIRDDOC-UHFFFAOYSA-N	-2	0	399.454	0.863	20	30		GCEDRL
C=CCN1CC[C@@]2(CCN(C(=O)c3cc(S(=O)(=O)[O-])ccc3O)C2)C1=O	ZINC001272069854	1197313960	/nfs/dbraw/zinc/31/39/60/1197313960.db2.gz	DNTQQDJHYLHDDS-KRWDZBQOSA-N	-2	0	380.422	0.890	20	30		GCEDRL
CC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cnc(C)c(C#N)c2)cc1	ZINC000794026434	1205511356	/nfs/dbraw/zinc/51/13/56/1205511356.db2.gz	NLBIDBMUMMRDIO-UHFFFAOYSA-N	-2	0	394.434	0.887	20	30		GCEDRL
N#CCn1cc([N-]S(=O)(=O)c2ccc(N3C[C@@H](C(=O)[O-])CC3=O)cc2)cn1	ZINC000747406358	1205585608	/nfs/dbraw/zinc/58/56/08/1205585608.db2.gz	DCPOWEYIVMEBEY-NSHDSACASA-N	-2	0	389.393	0.645	20	30		GCEDRL
C=C[C@H]1C[C@]1(NC(=O)c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1)C(=O)OCC	ZINC001189941887	1206023432	/nfs/dbraw/zinc/02/34/32/1206023432.db2.gz	TURPLDQAFIZVEX-MEDUHNTESA-N	-2	0	383.378	0.869	20	30		GCEDRL
CCCCCCC[C@]1(C)NC(=O)N([N-]C(=O)c2cn(CC(=O)[O-])nn2)C1=O	ZINC001589645110	949720364	/nfs/dbraw/zinc/72/03/64/949720364.db2.gz	ODTGMIRSPXOQFQ-INIZCTEOSA-N	-2	0	380.405	0.679	20	30		GCEDRL
Cc1nc(C(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])ccc1C#N	ZINC001330606674	957724927	/nfs/dbraw/zinc/72/49/27/957724927.db2.gz	RTABPYRZOJVILS-ZYHUDNBSSA-N	-2	0	384.314	0.998	20	30		GCEDRL
C=CCOC[C@H](NC(=O)CCn1c(=O)c2ccccc2[n-]c1=S)C(=O)[O-]	ZINC001573369752	963102068	/nfs/dbraw/zinc/10/20/68/963102068.db2.gz	ZHPBHWFEQJZYQP-ZDUSSCGKSA-N	-2	0	377.422	0.847	20	30		GCEDRL
N#Cc1ccc([C@H](O)C(=O)N2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])cc1	ZINC001605601793	973907074	/nfs/dbraw/zinc/90/70/74/973907074.db2.gz	CZVNOEDKRKVBAF-AVGNSLFASA-N	-2	0	399.325	0.714	20	30		GCEDRL
C[C@H](Cc1ccc(C#N)cc1)C(=O)[N-]S(=O)(=O)N1CCC(C(=O)[O-])CC1	ZINC001592833540	979570702	/nfs/dbraw/zinc/57/07/02/979570702.db2.gz	HHEGJYWDMYCJNS-GFCCVEGCSA-N	-2	0	379.438	0.894	20	30		GCEDRL
C#CCO[C@H](C)C(=O)OCCc1c(C(=O)[O-])[n-]n(-c2ccc(C#N)cc2)c1=O	ZINC001588490565	983532955	/nfs/dbraw/zinc/53/29/55/983532955.db2.gz	PQNLTDIWBWRJIG-GFCCVEGCSA-N	-2	0	383.360	0.859	20	30		GCEDRL
COC(=O)[C@H]1C[C@@H]1C(=O)OCCc1c(C(=O)[O-])[n-]n(-c2ccc(C#N)cc2)c1=O	ZINC000737578671	599729831	/nfs/dbraw/zinc/72/98/31/599729831.db2.gz	QIJSKBBBNCURDY-KBPBESRZSA-N	-2	0	399.359	0.630	20	30		GCEDRL
COc1cc([C@H]2NC(=S)NC(C(=O)[O-])=C2C(C)=O)ccc1OCC(=O)[O-]	ZINC000737872989	599986210	/nfs/dbraw/zinc/98/62/10/599986210.db2.gz	PYTKPQRVVITIGK-CYBMUJFWSA-N	-2	0	380.378	0.605	20	30		GCEDRL
C#CCOCCC(=O)[N-]S(=O)(=O)c1sc(C(=O)[O-])c(C)c1C(=O)OC	ZINC000833363968	604604261	/nfs/dbraw/zinc/60/42/61/604604261.db2.gz	GIAQAWHTVWHJAJ-UHFFFAOYSA-N	-2	0	389.407	0.386	20	30		GCEDRL
CC(C)([N-]C(=O)C(F)(F)F)C(=O)[N-]S(=O)(=O)Cc1cccc(C#N)c1	ZINC000759459616	640549657	/nfs/dbraw/zinc/54/96/57/640549657.db2.gz	XSWQVMGBSXUZMD-UHFFFAOYSA-N	-2	0	377.344	0.961	20	30		GCEDRL
O=C([O-])c1cn(CCOc2ccc(C=Nn3c(=O)[n-][nH]c3=O)cc2Cl)nn1	ZINC000814234073	1205688659	/nfs/dbraw/zinc/68/86/59/1205688659.db2.gz	PUQKQYHLWIUEOO-UHFFFAOYSA-N	-2	0	393.747	0.594	20	30		GCEDRL
N#Cc1cc(NC(=O)c2cc3n(n2)CCCN(CC(=O)[O-])C3=O)c([O-])cc1F	ZINC001178370092	1205785541	/nfs/dbraw/zinc/78/55/41/1205785541.db2.gz	DHJAQDQJMJAYDO-UHFFFAOYSA-N	-2	0	387.327	0.782	20	30		GCEDRL
Cc1nc(C(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])ccc1C#N	ZINC001330606673	957725071	/nfs/dbraw/zinc/72/50/71/957725071.db2.gz	RTABPYRZOJVILS-PWSUYJOCSA-N	-2	0	384.314	0.998	20	30		GCEDRL
C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)c1cc(C(=O)[O-])sc1C(=O)OC	ZINC001588693208	983892063	/nfs/dbraw/zinc/89/20/63/983892063.db2.gz	UDCACNLRQYDTRC-ZETCQYMHSA-N	-2	0	377.396	0.931	20	30		GCEDRL
C=CCn1c(=O)c2ccc(C(=O)N3C[C@H](O)C[C@H](C(=O)[O-])C3)cc2[n-]c1=S	ZINC001588904746	984532274	/nfs/dbraw/zinc/53/22/74/984532274.db2.gz	AWJVYLNJUATBJX-NWDGAFQWSA-N	-2	0	389.433	0.779	20	30		GCEDRL
C=CCn1c(=O)c2ccc(C(=O)N3C[C@H](O)C[C@@H]3C(=O)[O-])cc2[n-]c1=S	ZINC001588905054	984535178	/nfs/dbraw/zinc/53/51/78/984535178.db2.gz	OCXFKKRFDWKBAE-ZWNOBZJWSA-N	-2	0	375.406	0.531	20	30		GCEDRL
C[C@H](C(=O)[O-])[C@H](C)S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N(c2ccc(C#N)cc2)C1	ZINC001589453807	986867657	/nfs/dbraw/zinc/86/76/57/986867657.db2.gz	RCBSDYJIJLKALM-GVXVVHGQSA-N	-2	0	393.421	0.466	20	30		GCEDRL
COC(=O)[C@@H]1CC[C@@H](C(=O)[O-])N(C(=O)c2cc(C#N)c(SC)[n-]c2=O)C1	ZINC001598775740	995927948	/nfs/dbraw/zinc/92/79/48/995927948.db2.gz	VCOWEYDOMPPOFJ-KCJUWKMLSA-N	-2	0	379.394	0.859	20	30		GCEDRL
COc1ccc(C(=O)[O-])c2c1CN(C(=O)Cn1cc(C#N)c(=O)[n-]c1=O)CC2	ZINC001599494237	996994078	/nfs/dbraw/zinc/99/40/78/996994078.db2.gz	LPYQABYQQFGONS-UHFFFAOYSA-N	-2	0	384.348	0.112	20	30		GCEDRL
N#Cc1cc(Br)cc(S(=O)(=O)N(CC(=O)[O-])CC(=O)[O-])c1	ZINC000548531618	530879423	/nfs/dbraw/zinc/87/94/23/530879423.db2.gz	ZNSGFLJSFDKWIT-UHFFFAOYSA-N	-2	0	377.172	0.481	20	30		GCEDRL
CCOC(=O)CC[C@H]([N-]S(=O)(=O)c1c(F)cc(C#N)cc1F)C(=O)[O-]	ZINC000277876395	530915689	/nfs/dbraw/zinc/91/56/89/530915689.db2.gz	BGRCJGPMENYRQT-NSHDSACASA-N	-2	0	376.337	0.911	20	30		GCEDRL
O=C([O-])COc1cccc([C@H]2NC(=S)NC(C(=O)[O-])=C2C(=O)C2CC2)c1	ZINC000738617733	600625409	/nfs/dbraw/zinc/62/54/09/600625409.db2.gz	TVNUNBWFVAAFCU-CYBMUJFWSA-N	-2	0	376.390	0.987	20	30		GCEDRL
N#Cc1cnn(-c2ccccc2[N-]S(=O)(=O)c2cnn(CC(=O)[O-])c2)c1N	ZINC000739145234	600674017	/nfs/dbraw/zinc/67/40/17/600674017.db2.gz	IYFAGXPEIWWAAK-UHFFFAOYSA-N	-2	0	387.381	0.408	20	30		GCEDRL
N#Cc1ccc(-n2[n-]c(C(=O)[O-])c(CCOC(=O)C[C@@H]3COC(=O)C3)c2=O)cc1	ZINC000833071090	604410728	/nfs/dbraw/zinc/41/07/28/604410728.db2.gz	WUOJAVVCJZZKGT-LBPRGKRZSA-N	-2	0	399.359	0.774	20	30		GCEDRL
C=CCn1c(=O)c2ccc(C(=O)N3CCC(O)(C(=O)[O-])CC3)cc2[n-]c1=S	ZINC000737537597	604749924	/nfs/dbraw/zinc/74/99/24/604749924.db2.gz	SYGXAWFNUFQURC-UHFFFAOYSA-N	-2	0	389.433	0.923	20	30		GCEDRL
C=CCNC(=O)c1cccc(S(=O)(=O)N2CC[C@](CC(=O)[O-])(C(=O)[O-])C2)c1	ZINC000548577383	1186324521	/nfs/dbraw/zinc/32/45/21/1186324521.db2.gz	XCCIFXMJYCQIHU-QGZVFWFLSA-N	-2	0	396.421	0.543	20	30		GCEDRL
CCCCCCC[C@@H](CC(=O)[O-])NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000792561101	1205489660	/nfs/dbraw/zinc/48/96/60/1205489660.db2.gz	BTGPXXXQVIZXIV-LBPRGKRZSA-N	-2	0	389.474	0.566	20	30		GCEDRL
N#Cc1ccc(F)c(S(=O)(=O)[N-]c2ccc3c(c2)S(=O)(=O)[N-]C3=O)c1	ZINC001190650846	1206040957	/nfs/dbraw/zinc/04/09/57/1206040957.db2.gz	MWIHBBWLXQKVQP-UHFFFAOYSA-N	-2	0	381.366	0.930	20	30		GCEDRL
C=CCn1c(=O)c2ccc(C(=O)N[C@]3(C(=O)[O-])CCOC3)cc2[n-]c1=S	ZINC000852954089	939241436	/nfs/dbraw/zinc/24/14/36/939241436.db2.gz	MPYJPGDPSJWOFY-QGZVFWFLSA-N	-2	0	375.406	0.845	20	30		GCEDRL
CSc1[n-]c(=O)c(C(=O)N[C@@H]2CCCCN(CC(=O)[O-])C2=O)cc1C#N	ZINC001574256763	960533625	/nfs/dbraw/zinc/53/36/25/960533625.db2.gz	AFEUTXGMDUSTNI-LLVKDONJSA-N	-2	0	378.410	0.576	20	30		GCEDRL
N#Cc1ccc(NCC(=O)N2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])nc1	ZINC001605612066	973924648	/nfs/dbraw/zinc/92/46/48/973924648.db2.gz	GSDMAJCLHDJMHE-GWCFXTLKSA-N	-2	0	399.329	0.488	20	30		GCEDRL
C#CC[C@H](NC(=O)c1sccc1S(=O)(=O)[N-]c1cnn(C)c1)C(=O)[O-]	ZINC001588421864	983443210	/nfs/dbraw/zinc/44/32/10/983443210.db2.gz	PEKOHONOQKWBGI-JTQLQIEISA-N	-2	0	382.423	0.489	20	30		GCEDRL
C#CC[C@@H](NC(=O)c1sccc1S(=O)(=O)[N-]c1cnn(C)c1)C(=O)[O-]	ZINC001588421867	983443278	/nfs/dbraw/zinc/44/32/78/983443278.db2.gz	PEKOHONOQKWBGI-SNVBAGLBSA-N	-2	0	382.423	0.489	20	30		GCEDRL
C=CCOC[C@@H](NC(=O)C[N-]S(=O)(=O)c1c(F)cccc1F)C(=O)[O-]	ZINC001588854220	984389501	/nfs/dbraw/zinc/38/95/01/984389501.db2.gz	RNLZOHMDTGHCHE-LLVKDONJSA-N	-2	0	378.353	0.015	20	30		GCEDRL
C=CCn1c(=O)c2ccc(C(=O)N3CCC[C@H](O)[C@@H]3C(=O)[O-])cc2[n-]c1=S	ZINC001588904951	984534394	/nfs/dbraw/zinc/53/43/94/984534394.db2.gz	JQUPYVLARXQCPN-UONOGXRCSA-N	-2	0	389.433	0.921	20	30		GCEDRL
CN(C)C(=O)Cn1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2C(=O)[O-])n1	ZINC001598134851	990582448	/nfs/dbraw/zinc/58/24/48/990582448.db2.gz	CXJGDZGTOLLWLU-UHFFFAOYSA-N	-2	0	377.382	0.342	20	30		GCEDRL
CS(=O)(=O)[C@H]1C[C@]1(C[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F)C(=O)[O-]	ZINC001599763319	992151676	/nfs/dbraw/zinc/15/16/76/992151676.db2.gz	CDLIVLLDOQOHBO-GXFFZTMASA-N	-2	0	394.377	0.003	20	30		GCEDRL
N#Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1Br	ZINC000278594401	530916325	/nfs/dbraw/zinc/91/63/25/530916325.db2.gz	FLMLXEPNTRNEDL-JTQLQIEISA-N	-2	0	391.199	0.917	20	30		GCEDRL
C=CCN(CC(=O)[O-])S(=O)(=O)c1ccc(OC)cc1[N-]S(=O)(=O)CC	ZINC000275381719	531008296	/nfs/dbraw/zinc/00/82/96/531008296.db2.gz	XOCJRBMAARZUIG-UHFFFAOYSA-N	-2	0	392.455	0.718	20	30		GCEDRL
C=CCn1c(=O)c2ccc(C(=O)N3CCO[C@@H](C(=O)[O-])C3)cc2[n-]c1=S	ZINC000736118545	599990947	/nfs/dbraw/zinc/99/09/47/599990947.db2.gz	VTDIYDRHJUZPPZ-CYBMUJFWSA-N	-2	0	375.406	0.797	20	30		GCEDRL
C=CCNS(=O)(=O)c1cc(C(=O)Nc2n[nH]c(CC(=O)[O-])n2)ccc1F	ZINC000736105627	600533248	/nfs/dbraw/zinc/53/32/48/600533248.db2.gz	BCCNEJSXDGRPPY-UHFFFAOYSA-N	-2	0	383.361	0.288	20	30		GCEDRL
CC(=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)[C@@H](C)CCCCC(=O)[O-]	ZINC000814883454	604983985	/nfs/dbraw/zinc/98/39/85/604983985.db2.gz	OGBGVRNLUFAKHR-JTQLQIEISA-N	-2	0	388.446	0.019	20	30		GCEDRL
N#CCn1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nnn[n-]2)cn1	ZINC000822814244	607155878	/nfs/dbraw/zinc/15/58/78/607155878.db2.gz	CWZMKNXAZYNWDB-UHFFFAOYSA-N	-2	0	375.330	0.296	20	30		GCEDRL
C[C@](O)(C[N-]C(=O)C(F)(F)C(=O)[N-]C[C@](C)(O)C(F)(F)F)C(F)(F)F	ZINC000865963558	641290208	/nfs/dbraw/zinc/29/02/08/641290208.db2.gz	SSLHBMIBNHIBAH-YUMQZZPRSA-N	-2	0	390.227	0.481	20	30		GCEDRL
N#CC1(CS(=O)(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])CC1	ZINC000849232633	642629781	/nfs/dbraw/zinc/62/97/81/642629781.db2.gz	QDKUEHZAVAMHJU-BDAKNGLRSA-N	-2	0	383.348	0.216	20	30		GCEDRL
Cc1c(C=Nn2c(=O)[n-][nH]c2=O)c2ccccn2c1C=Nn1c(=O)[n-][nH]c1=O	ZINC000814231980	1205688709	/nfs/dbraw/zinc/68/87/09/1205688709.db2.gz	SHAJPMXMXIDLQF-UHFFFAOYSA-N	-2	0	383.328	0.018	20	30		GCEDRL
[NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)CCC(=O)C1=CC=C[CH]1	ZINC001184247386	1205907043	/nfs/dbraw/zinc/90/70/43/1205907043.db2.gz	NEJIJZAIBDASGM-AWEZNQCLSA-N	-2	0	377.379	0.579	20	30		GCEDRL
C#CCN(CC(=O)[O-])C(=O)Nc1cccc(S(=O)(=O)[N-]c2ncccn2)c1	ZINC001602688897	971293117	/nfs/dbraw/zinc/29/31/17/971293117.db2.gz	YMUNBMPTTLIHQU-UHFFFAOYSA-N	-2	0	389.393	0.829	20	30		GCEDRL
CCCCCCC[C@@]1(C)NC(=O)N([N-]C(=O)c2cn(CC(=O)[O-])nn2)C1=O	ZINC001589645111	949720833	/nfs/dbraw/zinc/72/08/33/949720833.db2.gz	ODTGMIRSPXOQFQ-MRXNPFEDSA-N	-2	0	380.405	0.679	20	30		GCEDRL
Cc1onc(CC(=O)N2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])c1C#N	ZINC001594510480	955384679	/nfs/dbraw/zinc/38/46/79/955384679.db2.gz	ZFAAEGPSZPPVHO-CABZTGNLSA-N	-2	0	388.302	0.520	20	30		GCEDRL
O=C([O-])[C@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)c1cccc(C#CCO)c1	ZINC001605971427	972984157	/nfs/dbraw/zinc/98/41/57/972984157.db2.gz	ZHEQXAJKCINKCK-ZIAGYGMSSA-N	-2	0	398.337	0.767	20	30		GCEDRL
C[C@@H](Cc1ccc(C#N)cc1)C(=O)[N-]S(=O)(=O)N1CCC(C(=O)[O-])CC1	ZINC001592833542	979570924	/nfs/dbraw/zinc/57/09/24/979570924.db2.gz	HHEGJYWDMYCJNS-LBPRGKRZSA-N	-2	0	379.438	0.894	20	30		GCEDRL
C=CCNC(=O)CNS(=O)(=O)c1sc(C(=O)[O-])cc1Br	ZINC001588844786	984360086	/nfs/dbraw/zinc/36/00/86/984360086.db2.gz	UNWNVEQJKIEMQK-UHFFFAOYSA-N	-2	0	383.245	0.789	20	30		GCEDRL
C=CCn1c(=O)c2ccc(C(=O)N3CCC[C@@H](O)[C@H]3C(=O)[O-])cc2[n-]c1=S	ZINC001588904950	984534121	/nfs/dbraw/zinc/53/41/21/984534121.db2.gz	JQUPYVLARXQCPN-KGLIPLIRSA-N	-2	0	389.433	0.921	20	30		GCEDRL
C=CCn1c(=O)c2ccc(C(=O)N3CCC[C@@H](O)[C@@H]3C(=O)[O-])cc2[n-]c1=S	ZINC001588904952	984534353	/nfs/dbraw/zinc/53/43/53/984534353.db2.gz	JQUPYVLARXQCPN-ZIAGYGMSSA-N	-2	0	389.433	0.921	20	30		GCEDRL
COc1cc(C(=O)N(CC#N)CCC(=O)[O-])cc([N-]S(C)(=O)=O)c1OC	ZINC001599350591	998085927	/nfs/dbraw/zinc/08/59/27/998085927.db2.gz	CTYDNFNBSLJALC-UHFFFAOYSA-N	-2	0	385.398	0.516	20	30		GCEDRL
C[C@@H]1CC[C@@](NC(=O)Cn2cc(C#N)c(=O)[n-]c2=O)(C(=O)[O-])c2ccccc21	ZINC001594315155	999219641	/nfs/dbraw/zinc/21/96/41/999219641.db2.gz	UZZLHAIXDDRAES-WYRIXSBYSA-N	-2	0	382.376	0.814	20	30		GCEDRL
N#Cc1ccc(S(=O)(=O)NC[C@@H](CC(=O)[O-])C(=O)[O-])cc1Br	ZINC000278695901	530916805	/nfs/dbraw/zinc/91/68/05/530916805.db2.gz	MYDODFRJSVWBPD-MRVPVSSYSA-N	-2	0	391.199	0.775	20	30		GCEDRL
COC(=O)[C@@H]1C[C@@H]1C(=O)OCCc1c(C(=O)[O-])[n-]n(-c2ccc(C#N)cc2)c1=O	ZINC000737578673	599729809	/nfs/dbraw/zinc/72/98/09/599729809.db2.gz	QIJSKBBBNCURDY-KGLIPLIRSA-N	-2	0	399.359	0.630	20	30		GCEDRL
N#CCn1c(C(=O)[N-]S(=O)(=O)N2CCC(C(=O)[O-])CC2)cc2ccccc21	ZINC000739092648	599912317	/nfs/dbraw/zinc/91/23/17/599912317.db2.gz	RYWCVRGVOHJHBM-UHFFFAOYSA-N	-2	0	390.421	0.936	20	30		GCEDRL
CC(=O)C1=C(C(=O)[O-])N(Cc2ccc(C(=O)[O-])cc2)C(=O)N[C@H]1c1cn(C)nn1	ZINC000736127800	600885213	/nfs/dbraw/zinc/88/52/13/600885213.db2.gz	YEQOPDRCCWSSAT-AWEZNQCLSA-N	-2	0	399.363	0.708	20	30		GCEDRL
CC(=O)C1=C(C(=O)[O-])N(CCCCCC(=O)[O-])C(=O)N[C@H]1c1cn(C)nn1	ZINC000736124334	600885362	/nfs/dbraw/zinc/88/53/62/600885362.db2.gz	AHEVREXVLBUCHL-ZDUSSCGKSA-N	-2	0	379.373	0.454	20	30		GCEDRL
N#Cc1cc(Br)cc(S(=O)(=O)[N-]c2ncn(CC(=O)[O-])n2)c1	ZINC000833068405	601576584	/nfs/dbraw/zinc/57/65/84/601576584.db2.gz	WICZUDXATYGZGB-UHFFFAOYSA-N	-2	0	386.187	0.798	20	30		GCEDRL
CC(=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)[C@H](C)CCCCC(=O)[O-]	ZINC000814883455	604984124	/nfs/dbraw/zinc/98/41/24/604984124.db2.gz	OGBGVRNLUFAKHR-SNVBAGLBSA-N	-2	0	388.446	0.019	20	30		GCEDRL
CC(C)[C@H]([N-]C(=O)C(F)(F)F)C(=O)[N-]S(=O)(=O)c1cncc(C#N)c1	ZINC000816094973	641843450	/nfs/dbraw/zinc/84/34/50/641843450.db2.gz	LEZQLOYSTZJXCJ-JTQLQIEISA-N	-2	0	378.332	0.461	20	30		GCEDRL
Cc1nnnn1-c1cc([N-]S(=O)(=O)c2ccc(C#N)nc2)ccc1C(=O)[O-]	ZINC000548263737	1185920802	/nfs/dbraw/zinc/92/08/02/1185920802.db2.gz	YTDSIECHGYOCAM-UHFFFAOYSA-N	-2	0	385.365	0.736	20	30		GCEDRL
O=c1[n-]c([C@H]2CCCN(CC#CCN3CCC[C@H](c4n[nH]c(=O)[n-]4)C3)C2)n[nH]1	ZINC000377510315	1188059158	/nfs/dbraw/zinc/05/91/58/1188059158.db2.gz	XWLAAUTZXMFSLY-KBPBESRZSA-N	-2	0	386.460	0.396	20	30		GCEDRL
Cc1cc([N-]S(=O)(=O)c2ccc(C(=O)NCC(=O)[O-])cc2)nn1CCC#N	ZINC000504230112	1194766481	/nfs/dbraw/zinc/76/64/81/1194766481.db2.gz	MDTBKWZYYAERQV-UHFFFAOYSA-N	-2	0	391.409	0.720	20	30		GCEDRL
N#CCn1cc([N-]S(=O)(=O)c2ccc(N3C[C@H](C(=O)[O-])CC3=O)cc2)cn1	ZINC000747406356	1205585629	/nfs/dbraw/zinc/58/56/29/1205585629.db2.gz	DCPOWEYIVMEBEY-LLVKDONJSA-N	-2	0	389.393	0.645	20	30		GCEDRL
CC(C)(C#N)CS(=O)(=O)N1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-]	ZINC001602830815	971654483	/nfs/dbraw/zinc/65/44/83/971654483.db2.gz	ZLMGKZBOFHZFPO-IUCAKERBSA-N	-2	0	385.364	0.462	20	30		GCEDRL
C[C@](CNC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1)(C(=O)[O-])c1ccccc1	ZINC001589048910	955635684	/nfs/dbraw/zinc/63/56/84/955635684.db2.gz	RZPPATIXAHGGMQ-LJQANCHMSA-N	-2	0	397.391	0.429	20	30		GCEDRL
C#CCN(CC(=O)[O-])S(=O)(=O)c1sc(C(=O)[O-])cc1Br	ZINC001588465893	983497112	/nfs/dbraw/zinc/49/71/12/983497112.db2.gz	MFCGCYVMPARWMC-UHFFFAOYSA-N	-2	0	382.213	0.917	20	30		GCEDRL
C=C[C@H](CCC(=O)[O-])NS(=O)(=O)c1cc(C(=O)[O-])sc1C(=O)OC	ZINC001588693207	983891951	/nfs/dbraw/zinc/89/19/51/983891951.db2.gz	UDCACNLRQYDTRC-SSDOTTSWSA-N	-2	0	377.396	0.931	20	30		GCEDRL
C=CCn1c(=O)c2ccc(C(=O)N3CCC[C@H](O)[C@H]3C(=O)[O-])cc2[n-]c1=S	ZINC001588904949	984534482	/nfs/dbraw/zinc/53/44/82/984534482.db2.gz	JQUPYVLARXQCPN-KBPBESRZSA-N	-2	0	389.433	0.921	20	30		GCEDRL
C[C@H](C(=O)[O-])[C@@H](C)S(=O)(=O)[N-]C(=O)[C@@H]1CC(=O)N(c2ccc(C#N)cc2)C1	ZINC001589453805	986867638	/nfs/dbraw/zinc/86/76/38/986867638.db2.gz	RCBSDYJIJLKALM-DMDPSCGWSA-N	-2	0	393.421	0.466	20	30		GCEDRL
CC(C)(CS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N(c2ccc(C#N)cc2)C1)C(=O)[O-]	ZINC001590798404	990622137	/nfs/dbraw/zinc/62/21/37/990622137.db2.gz	WGQWFFQJRSNEFK-LBPRGKRZSA-N	-2	0	393.421	0.468	20	30		GCEDRL
COC(=O)[C@@H]1CC[C@H](C(=O)[O-])CN1C(=O)c1cc(C#N)c(SC)[n-]c1=O	ZINC001598767832	995852728	/nfs/dbraw/zinc/85/27/28/995852728.db2.gz	JUTNFQXEYVBLLL-KWQFWETISA-N	-2	0	379.394	0.859	20	30		GCEDRL
C[C@H]1CC[C@@](NC(=O)Cn2cc(C#N)c(=O)[n-]c2=O)(C(=O)[O-])c2ccccc21	ZINC001594315153	999219959	/nfs/dbraw/zinc/21/99/59/999219959.db2.gz	UZZLHAIXDDRAES-WLRWDXFRSA-N	-2	0	382.376	0.814	20	30		GCEDRL
N#Cc1cc(Br)cc(S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c1	ZINC000614327582	531007092	/nfs/dbraw/zinc/00/70/92/531007092.db2.gz	GIHXRXXHVPJITD-SNVBAGLBSA-N	-2	0	391.199	0.917	20	30		GCEDRL
Cn1cc(CC(=O)OCCc2c(C(=O)[O-])[n-]n(-c3ccc(C#N)cc3)c2=O)cn1	ZINC000739028099	599799123	/nfs/dbraw/zinc/79/91/23/599799123.db2.gz	CNFGLBUOJUQCMH-UHFFFAOYSA-N	-2	0	395.375	0.797	20	30		GCEDRL
CC(C)[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCCSCC(=O)[O-]	ZINC000736507692	599891280	/nfs/dbraw/zinc/89/12/80/599891280.db2.gz	CMYTXGCUNHPWMB-AWEZNQCLSA-N	-2	0	399.494	0.684	20	30		GCEDRL
C=CCOCC(=O)[N-]S(=O)(=O)c1sc(C(=O)OC)c(C)c1C(=O)[O-]	ZINC000736109278	599911467	/nfs/dbraw/zinc/91/14/67/599911467.db2.gz	FKZBUQXGFHWMPS-UHFFFAOYSA-N	-2	0	377.396	0.549	20	30		GCEDRL
O=C([O-])COc1ccc([C@H]2NC(=S)NC(C(=O)[O-])=C2C(=O)C2CC2)cc1	ZINC000738615934	599986038	/nfs/dbraw/zinc/98/60/38/599986038.db2.gz	KIRTWCZENJSNOK-CYBMUJFWSA-N	-2	0	376.390	0.987	20	30		GCEDRL
COCCCn1c(=O)c2ccc(C(=O)N(CC#N)CC(=O)[O-])cc2[n-]c1=S	ZINC000737762430	600404213	/nfs/dbraw/zinc/40/42/13/600404213.db2.gz	RIWATPDVOAILCG-UHFFFAOYSA-N	-2	0	390.421	0.772	20	30		GCEDRL
N#CCOc1ccc(CC(=O)[N-]S(=O)(=O)N2CCC(C(=O)[O-])CC2)cc1	ZINC000739088917	600422085	/nfs/dbraw/zinc/42/20/85/600422085.db2.gz	XCMZSUCNQMJFKT-UHFFFAOYSA-N	-2	0	381.410	0.289	20	30		GCEDRL
C=CCN1C(=O)c2ccc(C(=O)[N-]S(=O)(=O)CCCC(=O)[O-])cc2C1=O	ZINC000736106670	600466467	/nfs/dbraw/zinc/46/64/67/600466467.db2.gz	HBOAPFQIJWBREN-UHFFFAOYSA-N	-2	0	380.378	0.393	20	30		GCEDRL
C#CCN(CC(=O)[O-])S(=O)(=O)c1ccc(OC)cc1[N-]S(=O)(=O)CC	ZINC000849219525	642625724	/nfs/dbraw/zinc/62/57/24/642625724.db2.gz	ZVSZUVUIZPNEJJ-UHFFFAOYSA-N	-2	0	390.439	0.165	20	30		GCEDRL
C=C[C@@H]1C[C@]1(Nc1cccc(S(=O)(=O)[O-])c1)C(=O)[N-]S(=O)(=O)C1CC1	ZINC001170745312	1205690736	/nfs/dbraw/zinc/69/07/36/1205690736.db2.gz	FEZGJMSWDOZYKK-MEBBXXQBSA-N	-2	0	386.451	0.898	20	30		GCEDRL
Cc1ccc(C(=NC(=O)c2cc(C(=O)[O-])cc(S(=O)(=O)[O-])c2)NO)nc1	ZINC001189932342	1206023200	/nfs/dbraw/zinc/02/32/00/1206023200.db2.gz	ATHLMOXGELRRFD-UHFFFAOYSA-N	-2	0	379.350	0.901	20	30		GCEDRL
CC(C)(C#N)CS(=O)(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-]	ZINC001602830816	971653981	/nfs/dbraw/zinc/65/39/81/971653981.db2.gz	ZLMGKZBOFHZFPO-RKDXNWHRSA-N	-2	0	385.364	0.462	20	30		GCEDRL
N#Cc1ccc([C@H](O)C(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])cc1	ZINC001605601794	973907802	/nfs/dbraw/zinc/90/78/02/973907802.db2.gz	CZVNOEDKRKVBAF-UPJWGTAASA-N	-2	0	399.325	0.714	20	30		GCEDRL
C[C@](Cc1ccc(Cl)cc1)(NC(=O)Cn1cc(C#N)c(=O)[n-]c1=O)C(=O)[O-]	ZINC001592839065	979594884	/nfs/dbraw/zinc/59/48/84/979594884.db2.gz	CCGMHHYKTPVRGO-QGZVFWFLSA-N	-2	0	390.783	0.676	20	30		GCEDRL
C=CCn1c(=O)c2ccc(C(=O)N3CCN(CC(=O)[O-])CC3)cc2[n-]c1=S	ZINC001588904819	984533101	/nfs/dbraw/zinc/53/31/01/984533101.db2.gz	DFGFTDILYKXMBW-UHFFFAOYSA-N	-2	0	388.449	0.714	20	30		GCEDRL
CC(C)(CS(=O)(=O)[N-]C(=O)[C@@H]1CC(=O)N(c2ccc(C#N)cc2)C1)C(=O)[O-]	ZINC001590798403	990622174	/nfs/dbraw/zinc/62/21/74/990622174.db2.gz	WGQWFFQJRSNEFK-GFCCVEGCSA-N	-2	0	393.421	0.468	20	30		GCEDRL
CN1CC[C@H](C(=O)OCCc2c(C(=O)[O-])[n-]n(-c3ccc(C#N)cc3)c2=O)C1=O	ZINC001598577709	993302976	/nfs/dbraw/zinc/30/29/76/993302976.db2.gz	JHVMFPNTEQUMDO-AWEZNQCLSA-N	-2	0	398.375	0.299	20	30		GCEDRL
C[C@@H]1CC[C@](NC(=O)Cn2cc(C#N)c(=O)[n-]c2=O)(C(=O)[O-])c2ccccc21	ZINC001594315046	999219763	/nfs/dbraw/zinc/21/97/63/999219763.db2.gz	UZZLHAIXDDRAES-NSPYISDASA-N	-2	0	382.376	0.814	20	30		GCEDRL
COc1cc([C@@H]2NC(=S)NC(C(=O)[O-])=C2C(C)=O)ccc1OCC(=O)[O-]	ZINC000737872991	599986182	/nfs/dbraw/zinc/98/61/82/599986182.db2.gz	PYTKPQRVVITIGK-ZDUSSCGKSA-N	-2	0	380.378	0.605	20	30		GCEDRL
N#Cc1ccc(-n2[n-]c(C(=O)[O-])c(CCOC(=O)[C@H]3CCNC(=O)C3)c2=O)cc1	ZINC000833070497	602254252	/nfs/dbraw/zinc/25/42/52/602254252.db2.gz	JFSJVQSBSJNAPA-LBPRGKRZSA-N	-2	0	398.375	0.347	20	30		GCEDRL
Cn1c(=O)c2ccc(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)cc2[n-]c1=S	ZINC000776142590	641090546	/nfs/dbraw/zinc/09/05/46/641090546.db2.gz	NSGOESXDESVOAA-UHFFFAOYSA-N	-2	0	380.451	0.832	20	30		GCEDRL
O=C([N-][C@H](CO)CC(F)(F)F)C(F)(F)C(=O)[N-][C@H](CO)CC(F)(F)F	ZINC000865964291	641290176	/nfs/dbraw/zinc/29/01/76/641290176.db2.gz	HINGCMJQIMAMBJ-WDSKDSINSA-N	-2	0	390.227	0.481	20	30		GCEDRL
N#CC1(CS(=O)(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])CC1	ZINC000849232636	642629585	/nfs/dbraw/zinc/62/95/85/642629585.db2.gz	QDKUEHZAVAMHJU-RKDXNWHRSA-N	-2	0	383.348	0.216	20	30		GCEDRL
O=c1[n-]c([C@@H]2CCCN(CC#CCN3CCC[C@@H](c4n[nH]c(=O)[n-]4)C3)C2)n[nH]1	ZINC000377510319	1188058777	/nfs/dbraw/zinc/05/87/77/1188058777.db2.gz	XWLAAUTZXMFSLY-ZIAGYGMSSA-N	-2	0	386.460	0.396	20	30		GCEDRL
CC(CCCCCCC(=O)[O-])=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000814883732	1205696479	/nfs/dbraw/zinc/69/64/79/1205696479.db2.gz	YJSBQLUMDQYZAH-UHFFFAOYSA-N	-2	0	388.446	0.163	20	30		GCEDRL
CC(=NNCC(=O)[O-])c1ccc(S(=O)(=O)N2CCC(C(=O)[O-])CC2)cc1	ZINC000814958182	1205697043	/nfs/dbraw/zinc/69/70/43/1205697043.db2.gz	CYMDKSVMYCPOGN-UHFFFAOYSA-N	-2	0	383.426	0.570	20	30		GCEDRL
N=C(c1ccccc1N)N(O)C(=O)c1cc2n(n1)CCCN(CC(=O)[O-])C2=O	ZINC001178370571	1205785554	/nfs/dbraw/zinc/78/55/54/1205785554.db2.gz	MUYYXCYBGDVQFH-UHFFFAOYSA-N	-2	0	386.368	0.253	20	30		GCEDRL
COc1ccc(S(=O)(=O)[N-]c2c(C#N)cnc3c(C#N)cnn32)cc1C(=O)[O-]	ZINC001185268891	1205920090	/nfs/dbraw/zinc/92/00/90/1205920090.db2.gz	BUODEIWGUQBWKC-UHFFFAOYSA-N	-2	0	398.360	0.980	20	30		GCEDRL
COc1ccc(C(=NC(=O)c2cc(C(=O)[O-])cc(S(=O)(=O)[O-])c2)NO)nc1	ZINC001189933015	1206022884	/nfs/dbraw/zinc/02/28/84/1206022884.db2.gz	GKPRCFWYNHJLTM-UHFFFAOYSA-N	-2	0	395.349	0.601	20	30		GCEDRL
C=C[C@@H]1C[C@]1(NC(=O)c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1)C(=O)OCC	ZINC001189941883	1206023472	/nfs/dbraw/zinc/02/34/72/1206023472.db2.gz	TURPLDQAFIZVEX-BDJLRTHQSA-N	-2	0	383.378	0.869	20	30		GCEDRL
C=CCCn1cc(C(=O)N2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])nn1	ZINC000851700582	955815680	/nfs/dbraw/zinc/81/56/80/955815680.db2.gz	CCMKYQXSQOEJFL-ONGXEEELSA-N	-2	0	389.334	0.591	20	30		GCEDRL
N#Cc1cn(C2CN(C(=O)N[C@H]3C[C@@H](C(=O)[O-])c4ccccc43)C2)c(=O)[n-]c1=O	ZINC001594632223	956350535	/nfs/dbraw/zinc/35/05/35/956350535.db2.gz	YRSZQKGXRPGQMF-CABCVRRESA-N	-2	0	395.375	0.700	20	30		GCEDRL
Cc1cc(C(=O)N2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])ncc1C#N	ZINC001574312416	960767176	/nfs/dbraw/zinc/76/71/76/960767176.db2.gz	KZEFDSKNFPIROS-CMPLNLGQSA-N	-2	0	384.314	0.998	20	30		GCEDRL
O=C([O-])[C@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)c1cccc(C#CCO)c1	ZINC001605971425	972983994	/nfs/dbraw/zinc/98/39/94/972983994.db2.gz	ZHEQXAJKCINKCK-UONOGXRCSA-N	-2	0	398.337	0.767	20	30		GCEDRL
N#Cc1ccc([C@H](O)C(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])cc1	ZINC001605601792	973907503	/nfs/dbraw/zinc/90/75/03/973907503.db2.gz	CZVNOEDKRKVBAF-AGIUHOORSA-N	-2	0	399.325	0.714	20	30		GCEDRL
C=CCn1c(=O)c2ccc(C(=O)N3CC[C@](O)(C(=O)[O-])C3)cc2[n-]c1=S	ZINC001588891422	984487432	/nfs/dbraw/zinc/48/74/32/984487432.db2.gz	KBLKEBJYMCSNPE-QGZVFWFLSA-N	-2	0	375.406	0.533	20	30		GCEDRL
C=CCn1c(=O)c2ccc(C(=O)N3CC[C@@](O)(C(=O)[O-])C3)cc2[n-]c1=S	ZINC001588891420	984487601	/nfs/dbraw/zinc/48/76/01/984487601.db2.gz	KBLKEBJYMCSNPE-KRWDZBQOSA-N	-2	0	375.406	0.533	20	30		GCEDRL
CC#CC[C@H](NS(=O)(=O)c1cc(C(=O)OC)sc1C(=O)[O-])C(=O)[O-]	ZINC001588925077	984585184	/nfs/dbraw/zinc/58/51/84/984585184.db2.gz	KODSCUQSBKBKDX-ZETCQYMHSA-N	-2	0	375.380	0.378	20	30		GCEDRL
CS(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(C#N)nc2)cc(C(=O)[O-])c1	ZINC000476422799	530125921	/nfs/dbraw/zinc/12/59/21/530125921.db2.gz	IZKHXULHZKRXJU-UHFFFAOYSA-N	-2	0	381.391	0.856	20	30		GCEDRL
Cc1[nH]c(=O)c(-c2nn[n-]n2)c(C)c1CCC(=O)C(C#N)=C([O-])c1nccn1C	ZINC000822004350	607321702	/nfs/dbraw/zinc/32/17/02/607321702.db2.gz	FWASPZXWYSVQID-LBPRGKRZSA-N	-2	0	394.395	0.842	20	30		GCEDRL
COC(=O)c1[n-]n(-c2ccc(C#N)cc2)c(=O)c1CCOC(=O)[C@H]1C[C@@H]1C(=O)[O-]	ZINC000737642961	599729789	/nfs/dbraw/zinc/72/97/89/599729789.db2.gz	WPPCGDUJYJSDRG-KBPBESRZSA-N	-2	0	399.359	0.630	20	30		GCEDRL
Cc1nnc(SC=C([O-])C(C(=O)[O-])c2nc3ccccc3[nH]2)n1CC(N)=O	ZINC000738932652	599863630	/nfs/dbraw/zinc/86/36/30/599863630.db2.gz	WMDBSMTYKQTOEP-UHFFFAOYSA-N	-2	0	388.409	0.567	20	30		GCEDRL
CC(=O)C1=C(C(=O)[O-])N(Cc2ccc(C(=O)[O-])cc2)C(=O)N[C@@H]1c1cn(C)nn1	ZINC000736127801	600885506	/nfs/dbraw/zinc/88/55/06/600885506.db2.gz	YEQOPDRCCWSSAT-CQSZACIVSA-N	-2	0	399.363	0.708	20	30		GCEDRL
CN(CC(=O)[N-]S(=O)(=O)c1cc(Br)cc(C#N)c1)C(=O)[O-]	ZINC000828114349	604127699	/nfs/dbraw/zinc/12/76/99/604127699.db2.gz	FCMMCADSFRUVSC-UHFFFAOYSA-N	-2	0	376.188	0.735	20	30		GCEDRL
N#Cc1c(F)cccc1-n1ccc([N-]S(=O)(=O)c2cnn(CC(=O)[O-])c2)n1	ZINC000833760833	605784981	/nfs/dbraw/zinc/78/49/81/605784981.db2.gz	DPHYRYFTRWSFSB-UHFFFAOYSA-N	-2	0	390.356	0.965	20	30		GCEDRL
C=CCNC(=O)c1cccc(S(=O)(=O)N2CC[C@@](CC(=O)[O-])(C(=O)[O-])C2)c1	ZINC000548577367	1186324506	/nfs/dbraw/zinc/32/45/06/1186324506.db2.gz	XCCIFXMJYCQIHU-KRWDZBQOSA-N	-2	0	396.421	0.543	20	30		GCEDRL
CS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2cncc(C#N)c2)cc1C(=O)[O-]	ZINC000811670794	1205654327	/nfs/dbraw/zinc/65/43/27/1205654327.db2.gz	DEEQFVVBLPUPDR-UHFFFAOYSA-N	-2	0	396.406	0.824	20	30		GCEDRL
[NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)CCC(=O)C1=CC=C[CH]1	ZINC001184247387	1205907014	/nfs/dbraw/zinc/90/70/14/1205907014.db2.gz	NEJIJZAIBDASGM-CQSZACIVSA-N	-2	0	377.379	0.579	20	30		GCEDRL
CSc1ncc([O-])c(C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])n1	ZINC001185197999	1205917961	/nfs/dbraw/zinc/91/79/61/1205917961.db2.gz	ZOHGHAJSJFGFRP-MRVPVSSYSA-N	-2	0	398.403	0.060	20	30		GCEDRL
N#Cc1c(N)nc(=NC2CC2)n(C(=O)c2ccccc2OP(=O)([O-])[O-])c1N	ZINC001189871323	1206018184	/nfs/dbraw/zinc/01/81/84/1206018184.db2.gz	MIMXCULDINLNRC-UHFFFAOYSA-N	-2	0	390.296	0.142	20	30		GCEDRL
C=CCn1c(=O)c2ccc(C(=O)N[C@@]3(C(=O)[O-])CCOC3)cc2[n-]c1=S	ZINC000852954088	939241450	/nfs/dbraw/zinc/24/14/50/939241450.db2.gz	MPYJPGDPSJWOFY-KRWDZBQOSA-N	-2	0	375.406	0.845	20	30		GCEDRL
Cc1onc(CC(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])c1C#N	ZINC001594510479	955385479	/nfs/dbraw/zinc/38/54/79/955385479.db2.gz	ZFAAEGPSZPPVHO-BXKDBHETSA-N	-2	0	388.302	0.520	20	30		GCEDRL
N#Cc1cn(C2CN(C(=O)N[C@H]3C[C@H](C(=O)[O-])c4ccccc43)C2)c(=O)[n-]c1=O	ZINC001594632224	956350837	/nfs/dbraw/zinc/35/08/37/956350837.db2.gz	YRSZQKGXRPGQMF-GJZGRUSLSA-N	-2	0	395.375	0.700	20	30		GCEDRL
O=C([O-])[C@@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)c1cccc(C#CCO)c1	ZINC001605971423	972983714	/nfs/dbraw/zinc/98/37/14/972983714.db2.gz	ZHEQXAJKCINKCK-KGLIPLIRSA-N	-2	0	398.337	0.767	20	30		GCEDRL
N#Cc1ccc(NCC(=O)N2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])nc1	ZINC001605612068	973924227	/nfs/dbraw/zinc/92/42/27/973924227.db2.gz	GSDMAJCLHDJMHE-GXFFZTMASA-N	-2	0	399.329	0.488	20	30		GCEDRL
C=CCn1c(=O)c2ccc(C(=O)N3CCOC[C@H]3C(=O)[O-])cc2[n-]c1=S	ZINC000823848563	978939192	/nfs/dbraw/zinc/93/91/92/978939192.db2.gz	YBZFUKCIRQMTDK-ZDUSSCGKSA-N	-2	0	375.406	0.797	20	30		GCEDRL
C[C@@](Cc1ccc(Cl)cc1)(NC(=O)Cn1cc(C#N)c(=O)[n-]c1=O)C(=O)[O-]	ZINC001592839064	979595128	/nfs/dbraw/zinc/59/51/28/979595128.db2.gz	CCGMHHYKTPVRGO-KRWDZBQOSA-N	-2	0	390.783	0.676	20	30		GCEDRL
CN1C(=O)N[C@@H](c2ccccc2)C(C(=O)[O-])=C1Cn1c(=O)[n-]cc(C#N)c1=O	ZINC001598555039	993046171	/nfs/dbraw/zinc/04/61/71/993046171.db2.gz	FBIUEMNESBGSJH-AWEZNQCLSA-N	-2	0	381.348	0.143	20	30		GCEDRL
COc1ccc(S(=O)(=O)N2CCC(C#CC(=O)[O-])CC2)c(CC(=O)[O-])c1	ZINC001599609886	993938029	/nfs/dbraw/zinc/93/80/29/993938029.db2.gz	WWRDENCDRZGZJD-UHFFFAOYSA-N	-2	0	381.406	0.811	20	30		GCEDRL
N#Cc1ccc(S(=O)(=O)N(CC(=O)[O-])CC(=O)[O-])cc1Br	ZINC000559438289	530153643	/nfs/dbraw/zinc/15/36/43/530153643.db2.gz	GYAPVODMOJGOKO-UHFFFAOYSA-N	-2	0	377.172	0.481	20	30		GCEDRL
C=CC[C@H](NS(=O)(=O)c1ccc(OC)cc1[N-]S(=O)(=O)CC)C(=O)[O-]	ZINC000274885439	531008155	/nfs/dbraw/zinc/00/81/55/531008155.db2.gz	DUTATWJDEOYBQV-NSHDSACASA-N	-2	0	392.455	0.764	20	30		GCEDRL
O=C([O-])CNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(C(=O)[O-])[nH]2)cc1	ZINC000833253424	601331075	/nfs/dbraw/zinc/33/10/75/601331075.db2.gz	XHXPKVXCDQWCCC-XBXARRHUSA-N	-2	0	378.362	0.972	20	30		GCEDRL
Cn1c(=O)c2ccc(C(=O)[N-]S(=O)(=O)CC3(C#N)CC3)cc2[n-]c1=S	ZINC000793205866	641466714	/nfs/dbraw/zinc/46/67/14/641466714.db2.gz	RPGCBVRATYOAKA-UHFFFAOYSA-N	-2	0	378.435	0.586	20	30		GCEDRL
CC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cncc(C#N)c2)cc1	ZINC000811824848	641762198	/nfs/dbraw/zinc/76/21/98/641762198.db2.gz	XEZNYASBGSLWAQ-UHFFFAOYSA-N	-2	0	380.407	0.579	20	30		GCEDRL
N#Cc1cn(CCNC(=O)c2cccc(Br)c2[O-])c(=O)[n-]c1=O	ZINC001167523746	1186369713	/nfs/dbraw/zinc/36/97/13/1186369713.db2.gz	QUBAYHYAPCBILT-UHFFFAOYSA-N	-2	0	379.170	0.719	20	30		GCEDRL
COc1cc(C(=O)Nc2nc(C#N)c(C#N)[n-]2)cc([N-]S(C)(=O)=O)c1OC	ZINC000438968068	1195987477	/nfs/dbraw/zinc/98/74/77/1195987477.db2.gz	PVRTXBIWWVBRFU-UHFFFAOYSA-N	-2	0	390.381	0.794	20	30		GCEDRL
O=C(NCC#CCNC(=O)C(=O)c1ccc(O)cc1)C(=O)c1ccc(O)cc1	ZINC000673064439	1199404797	/nfs/dbraw/zinc/40/47/97/1199404797.db2.gz	YOFVXTMGNCEDGG-UHFFFAOYSA-N	-2	0	380.356	0.399	20	30		GCEDRL
Cc1onc(CC(=O)N2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])c1C#N	ZINC001594510481	955384918	/nfs/dbraw/zinc/38/49/18/955384918.db2.gz	ZFAAEGPSZPPVHO-JOYOIKCWSA-N	-2	0	388.302	0.520	20	30		GCEDRL
C#CCN(CC(=O)[O-])C(=O)c1cccc(S(=O)(=O)[N-]c2cc(C)on2)c1	ZINC001588418676	958184301	/nfs/dbraw/zinc/18/43/01/958184301.db2.gz	CASKELCGUTZYMP-UHFFFAOYSA-N	-2	0	377.378	0.944	20	30		GCEDRL
N#Cc1cn(CC(=O)N2C[C@@H](CCC(=O)[O-])Cc3ccccc32)c(=O)[n-]c1=O	ZINC001574494341	961727369	/nfs/dbraw/zinc/72/73/69/961727369.db2.gz	YFVFMSNFRKYBPH-LBPRGKRZSA-N	-2	0	382.376	0.891	20	30		GCEDRL
N#Cc1ccc([C@H](O)C(=O)N2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])cc1	ZINC001605601795	973907853	/nfs/dbraw/zinc/90/78/53/973907853.db2.gz	CZVNOEDKRKVBAF-XQQFMLRXSA-N	-2	0	399.325	0.714	20	30		GCEDRL
C#CCO[C@@H](C)C(=O)OCCc1c(C(=O)[O-])[n-]n(-c2ccc(C#N)cc2)c1=O	ZINC001588490566	983533046	/nfs/dbraw/zinc/53/30/46/983533046.db2.gz	PQNLTDIWBWRJIG-LBPRGKRZSA-N	-2	0	383.360	0.859	20	30		GCEDRL
COC(=O)[C@H]1CC[C@H](C(=O)[O-])CN1C(=O)c1cc(C#N)c(SC)[n-]c1=O	ZINC001598767819	995852310	/nfs/dbraw/zinc/85/23/10/995852310.db2.gz	JUTNFQXEYVBLLL-GZMMTYOYSA-N	-2	0	379.394	0.859	20	30		GCEDRL
N#Cc1cc(Br)cc(S(=O)(=O)NC[C@H](CC(=O)[O-])C(=O)[O-])c1	ZINC000274916122	530905760	/nfs/dbraw/zinc/90/57/60/530905760.db2.gz	ACHSHRVHSHZASO-QMMMGPOBSA-N	-2	0	391.199	0.775	20	30		GCEDRL
N#Cc1ccc(S(=O)(=O)NC[C@H](CC(=O)[O-])C(=O)[O-])cc1Br	ZINC000278695902	530917021	/nfs/dbraw/zinc/91/70/21/530917021.db2.gz	MYDODFRJSVWBPD-QMMMGPOBSA-N	-2	0	391.199	0.775	20	30		GCEDRL
COc1ccc(C=Nn2c(C)cc(C)c(-c3nnn[n-]3)c2=O)c(OCC(=O)[O-])c1	ZINC000737083331	599010456	/nfs/dbraw/zinc/01/04/56/599010456.db2.gz	QMBSUENSSHXVSO-UHFFFAOYSA-N	-2	0	398.379	0.999	20	30		GCEDRL
COC(=O)[C@H]1C[C@H]1C(=O)OCCc1c(C(=O)[O-])[n-]n(-c2ccc(C#N)cc2)c1=O	ZINC000737578680	599729964	/nfs/dbraw/zinc/72/99/64/599729964.db2.gz	QIJSKBBBNCURDY-UONOGXRCSA-N	-2	0	399.359	0.630	20	30		GCEDRL
COC(=O)c1[n-]n(-c2ccc(C#N)cc2)c(=O)c1CCOC(=O)CNC(=O)[O-]	ZINC000737642677	600130794	/nfs/dbraw/zinc/13/07/94/600130794.db2.gz	JAZHVXYEASSLIY-UHFFFAOYSA-N	-2	0	388.336	0.177	20	30		GCEDRL
CC(=O)N(C)CC(=O)OCCc1c(C(=O)[O-])[n-]n(-c2ccc(C#N)cc2)c1=O	ZINC000736123739	600162682	/nfs/dbraw/zinc/16/26/82/600162682.db2.gz	NILILDZPQJPYLX-UHFFFAOYSA-N	-2	0	386.364	0.299	20	30		GCEDRL
Cc1c(C(=O)OCCc2c(C(=O)[O-])[n-]n(-c3ccc(C#N)cc3)c2=O)nnn1C	ZINC000832854057	600943856	/nfs/dbraw/zinc/94/38/56/600943856.db2.gz	SAYARJWGQGAFNE-UHFFFAOYSA-N	-2	0	396.363	0.572	20	30		GCEDRL
[NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)C1(C(=O)[O-])CCCCC1	ZINC001180443074	1205824319	/nfs/dbraw/zinc/82/43/19/1205824319.db2.gz	VOCVERIDJLBAIL-JTQLQIEISA-N	-2	0	384.391	0.564	20	30		GCEDRL
COC(=O)C1(C#N)CCN(C(=O)c2cc(C(=O)[O-])cc(S(=O)(=O)[O-])c2)CC1	ZINC001189925194	1206021429	/nfs/dbraw/zinc/02/14/29/1206021429.db2.gz	ZXUFHVDFFIXQKL-UHFFFAOYSA-N	-2	0	396.377	0.550	20	30		GCEDRL
CC(C)(CC#N)CS(=O)(=O)N1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-]	ZINC000849231514	955779521	/nfs/dbraw/zinc/77/95/21/955779521.db2.gz	FQCYFPQBLDMEQZ-VHSXEESVSA-N	-2	0	399.391	0.852	20	30		GCEDRL
C=CCCn1cc(C(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])nn1	ZINC000851700578	955815142	/nfs/dbraw/zinc/81/51/42/955815142.db2.gz	CCMKYQXSQOEJFL-KOLCDFICSA-N	-2	0	389.334	0.591	20	30		GCEDRL
C[C@@H](NC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1)[C@@H]1C[C@H](C(=O)[O-])C1(C)C	ZINC001603226761	972343444	/nfs/dbraw/zinc/34/34/44/972343444.db2.gz	FYBSTFIDGMYQQD-JIMOISOXSA-N	-2	0	389.412	0.522	20	30		GCEDRL
Cc1cc(C(=O)N2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])ncc1C#N	ZINC001574312417	960765813	/nfs/dbraw/zinc/76/58/13/960765813.db2.gz	KZEFDSKNFPIROS-JQWIXIFHSA-N	-2	0	384.314	0.998	20	30		GCEDRL
C=C[C@H](CCC(=O)[O-])NS(=O)(=O)c1cc(C(=O)OC)sc1C(=O)[O-]	ZINC001588693351	983893793	/nfs/dbraw/zinc/89/37/93/983893793.db2.gz	WZPRKMPWOBGCJU-SSDOTTSWSA-N	-2	0	377.396	0.931	20	30		GCEDRL
C=CCOC[C@H](NC(=O)C[N-]S(=O)(=O)c1c(F)cccc1F)C(=O)[O-]	ZINC001588854221	984389338	/nfs/dbraw/zinc/38/93/38/984389338.db2.gz	RNLZOHMDTGHCHE-NSHDSACASA-N	-2	0	378.353	0.015	20	30		GCEDRL
C=CCn1c(=O)c2ccc(C(=O)N3C[C@H](C(=O)[O-])C[C@H](O)C3)cc2[n-]c1=S	ZINC001588904745	984532264	/nfs/dbraw/zinc/53/22/64/984532264.db2.gz	AWJVYLNJUATBJX-NEPJUHHUSA-N	-2	0	389.433	0.779	20	30		GCEDRL
C[C@H](C(=O)[O-])[C@H](C)S(=O)(=O)[N-]C(=O)[C@@H]1CC(=O)N(c2ccc(C#N)cc2)C1	ZINC001589453806	986867674	/nfs/dbraw/zinc/86/76/74/986867674.db2.gz	RCBSDYJIJLKALM-GMXVVIOVSA-N	-2	0	393.421	0.466	20	30		GCEDRL
COC(=O)[C@@H]1CC[C@@H](C(=O)[O-])CN1C(=O)c1cc(C#N)c(SC)[n-]c1=O	ZINC001598767828	995852432	/nfs/dbraw/zinc/85/24/32/995852432.db2.gz	JUTNFQXEYVBLLL-KCJUWKMLSA-N	-2	0	379.394	0.859	20	30		GCEDRL
COC(=O)[C@@H]1CC[C@H](C(=O)[O-])N(C(=O)c2cc(C#N)c(SC)[n-]c2=O)C1	ZINC001598775742	995928178	/nfs/dbraw/zinc/92/81/78/995928178.db2.gz	VCOWEYDOMPPOFJ-LDYMZIIASA-N	-2	0	379.394	0.859	20	30		GCEDRL
N#Cc1cc(Br)cc(S(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-])c1	ZINC000548199775	531087576	/nfs/dbraw/zinc/08/75/76/531087576.db2.gz	IZTATKBRNZTTQQ-SECBINFHSA-N	-2	0	377.172	0.527	20	30		GCEDRL
COC(=O)[C@@H]1C[C@H]1C(=O)OCCc1c(C(=O)[O-])[n-]n(-c2ccc(C#N)cc2)c1=O	ZINC000737578682	599729792	/nfs/dbraw/zinc/72/97/92/599729792.db2.gz	QIJSKBBBNCURDY-ZIAGYGMSSA-N	-2	0	399.359	0.630	20	30		GCEDRL
COC(=O)c1[n-]n(-c2ccc(C#N)cc2)c(=O)c1CCOC(=O)[C@H]1C[C@H]1C(=O)[O-]	ZINC000737642962	599729974	/nfs/dbraw/zinc/72/99/74/599729974.db2.gz	WPPCGDUJYJSDRG-KGLIPLIRSA-N	-2	0	399.359	0.630	20	30		GCEDRL
O=C([O-])COc1ccc([C@@H]2NC(=S)NC(C(=O)[O-])=C2C(=O)C2CC2)cc1	ZINC000738615939	599986062	/nfs/dbraw/zinc/98/60/62/599986062.db2.gz	KIRTWCZENJSNOK-ZDUSSCGKSA-N	-2	0	376.390	0.987	20	30		GCEDRL
CC(=O)C1=C(C(=O)[O-])N(CCCCCC(=O)[O-])C(=O)N[C@@H]1c1cn(C)nn1	ZINC000736124333	600885494	/nfs/dbraw/zinc/88/54/94/600885494.db2.gz	AHEVREXVLBUCHL-CYBMUJFWSA-N	-2	0	379.373	0.454	20	30		GCEDRL
O=C([O-])CNS(=O)(=O)c1ccc(C(=O)/C=C\c2c[nH]c(C(=O)[O-])c2)cc1	ZINC000833253417	601792460	/nfs/dbraw/zinc/79/24/60/601792460.db2.gz	XBWDLKOUOOYXKO-BHQIHCQQSA-N	-2	0	378.362	0.972	20	30		GCEDRL
N#CCN(CC(=O)[O-])C(=O)c1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000833066215	601944187	/nfs/dbraw/zinc/94/41/87/601944187.db2.gz	QKGKTPYWROYCKW-UHFFFAOYSA-N	-2	0	380.407	0.994	20	30		GCEDRL
CC(N=Nc1ccc(C(=O)[O-])cn1)c1ccc(S(=O)(=O)NCC(=O)[O-])cc1	ZINC000763369866	604669796	/nfs/dbraw/zinc/66/97/96/604669796.db2.gz	YNSZQXMOZZAUIP-UHFFFAOYSA-N	-2	0	392.393	0.979	20	30		GCEDRL
N#CCCn1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nnn[n-]2)n1	ZINC000822810652	607156067	/nfs/dbraw/zinc/15/60/67/607156067.db2.gz	KKOXPAGGLKHMDK-UHFFFAOYSA-N	-2	0	389.357	0.686	20	30		GCEDRL
O=C([N-][C@@H](CO)CC(F)(F)F)C(F)(F)C(=O)[N-][C@H](CO)CC(F)(F)F	ZINC000865964289	641289915	/nfs/dbraw/zinc/28/99/15/641289915.db2.gz	HINGCMJQIMAMBJ-OLQVQODUSA-N	-2	0	390.227	0.481	20	30		GCEDRL
O=C([N-][C@@H](CO)CC(F)(F)F)C(F)(F)C(=O)[N-][C@@H](CO)CC(F)(F)F	ZINC000865964290	641289982	/nfs/dbraw/zinc/28/99/82/641289982.db2.gz	HINGCMJQIMAMBJ-PHDIDXHHSA-N	-2	0	390.227	0.481	20	30		GCEDRL
O=c1[n-]c([C@@H]2CCCN(CC#CCN3CCC[C@H](c4n[nH]c(=O)[n-]4)C3)C2)n[nH]1	ZINC000377510318	1188059147	/nfs/dbraw/zinc/05/91/47/1188059147.db2.gz	XWLAAUTZXMFSLY-OKILXGFUSA-N	-2	0	386.460	0.396	20	30		GCEDRL
COC(=O)c1c[nH]c(C(=O)OC)c1[N-]S(=O)(=O)c1cnc(C)c(C#N)c1	ZINC000427289520	1195523993	/nfs/dbraw/zinc/52/39/93/1195523993.db2.gz	RCFTVQFMXWYWLH-UHFFFAOYSA-N	-2	0	378.366	0.964	20	30		GCEDRL
C=CCN1CC[C@]2(CCN(C(=O)c3cc(S(=O)(=O)[O-])ccc3O)C2)C1=O	ZINC001272069855	1197313579	/nfs/dbraw/zinc/31/35/79/1197313579.db2.gz	DNTQQDJHYLHDDS-QGZVFWFLSA-N	-2	0	380.422	0.890	20	30		GCEDRL
C=C[C@H]1C[C@@]1(NC(=O)c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1)C(=O)OCC	ZINC001189941889	1206023487	/nfs/dbraw/zinc/02/34/87/1206023487.db2.gz	TURPLDQAFIZVEX-ZBEGNZNMSA-N	-2	0	383.378	0.869	20	30		GCEDRL
CC(C)(CC#N)CS(=O)(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-]	ZINC000849231515	955779566	/nfs/dbraw/zinc/77/95/66/955779566.db2.gz	FQCYFPQBLDMEQZ-ZJUUUORDSA-N	-2	0	399.391	0.852	20	30		GCEDRL
N#Cc1cn(C2CN(C(=O)N[C@@H]3C[C@H](C(=O)[O-])c4ccccc43)C2)c(=O)[n-]c1=O	ZINC001594632226	956350725	/nfs/dbraw/zinc/35/07/25/956350725.db2.gz	YRSZQKGXRPGQMF-LSDHHAIUSA-N	-2	0	395.375	0.700	20	30		GCEDRL
N#Cc1cn(CC(=O)N2C[C@H](CCC(=O)[O-])Cc3ccccc32)c(=O)[n-]c1=O	ZINC001574494340	961727157	/nfs/dbraw/zinc/72/71/57/961727157.db2.gz	YFVFMSNFRKYBPH-GFCCVEGCSA-N	-2	0	382.376	0.891	20	30		GCEDRL
C=C(C)C[C@@H](NC(=O)c1[n-]n(-c2nc(C)cc(C)n2)c(=O)c1CCO)C(=O)[O-]	ZINC001573321733	962761811	/nfs/dbraw/zinc/76/18/11/962761811.db2.gz	QYAQXOLCTGFBOK-CYBMUJFWSA-N	-2	0	389.412	0.256	20	30		GCEDRL
O=C([O-])[C@@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)c1cccc(C#CCO)c1	ZINC001605971421	972984150	/nfs/dbraw/zinc/98/41/50/972984150.db2.gz	ZHEQXAJKCINKCK-KBPBESRZSA-N	-2	0	398.337	0.767	20	30		GCEDRL
N#Cc1cn(CCC(=O)N2C[C@@H](c3ccccc3)[C@H](C(=O)[O-])C2)c(=O)[n-]c1=O	ZINC001605622861	973945263	/nfs/dbraw/zinc/94/52/63/973945263.db2.gz	FXPZMVJFZVGDCQ-LSDHHAIUSA-N	-2	0	382.376	0.537	20	30		GCEDRL
C#CCN(CC(=O)[O-])S(=O)(=O)c1sc(C(=O)OC)c(C)c1C(=O)[O-]	ZINC001588465619	983495731	/nfs/dbraw/zinc/49/57/31/983495731.db2.gz	ATHXOYDTRALERH-UHFFFAOYSA-N	-2	0	375.380	0.250	20	30		GCEDRL
C#CCN(CC(=O)[O-])S(=O)(=O)c1sc(C(=O)[O-])c(C)c1C(=O)OC	ZINC001588465830	983496654	/nfs/dbraw/zinc/49/66/54/983496654.db2.gz	JNUGDYKQWYDZGT-UHFFFAOYSA-N	-2	0	375.380	0.250	20	30		GCEDRL
C=CCCn1cc(C(=O)[N-]S(=O)(=O)c2ccc(CC(=O)[O-])c(F)c2)nn1	ZINC001588817748	984277135	/nfs/dbraw/zinc/27/71/35/984277135.db2.gz	UKXLZFCDBPKZDR-UHFFFAOYSA-N	-2	0	382.373	0.739	20	30		GCEDRL
C=CCn1c(=O)c2ccc(C(=O)N3C[C@@H](O)C[C@H](C(=O)[O-])C3)cc2[n-]c1=S	ZINC001588904747	984532522	/nfs/dbraw/zinc/53/25/22/984532522.db2.gz	AWJVYLNJUATBJX-RYUDHWBXSA-N	-2	0	389.433	0.779	20	30		GCEDRL
CC#CC[C@@H](NS(=O)(=O)c1cc(C(=O)OC)sc1C(=O)[O-])C(=O)[O-]	ZINC001588925076	984585193	/nfs/dbraw/zinc/58/51/93/984585193.db2.gz	KODSCUQSBKBKDX-SSDOTTSWSA-N	-2	0	375.380	0.378	20	30		GCEDRL
CC#CC[C@H](NS(=O)(=O)c1cc(C(=O)[O-])sc1C(=O)OC)C(=O)[O-]	ZINC001588925192	984585777	/nfs/dbraw/zinc/58/57/77/984585777.db2.gz	MLLDOXYNXVDGNV-ZETCQYMHSA-N	-2	0	375.380	0.378	20	30		GCEDRL
COC(=O)[C@H]1CC[C@@H](C(=O)[O-])CN1C(=O)c1cc(C#N)c(SC)[n-]c1=O	ZINC001598767836	995852530	/nfs/dbraw/zinc/85/25/30/995852530.db2.gz	JUTNFQXEYVBLLL-LDYMZIIASA-N	-2	0	379.394	0.859	20	30		GCEDRL
COC(=O)[C@H]1CC[C@H](C(=O)[O-])N(C(=O)c2cc(C#N)c(SC)[n-]c2=O)C1	ZINC001598775739	995928258	/nfs/dbraw/zinc/92/82/58/995928258.db2.gz	VCOWEYDOMPPOFJ-GZMMTYOYSA-N	-2	0	379.394	0.859	20	30		GCEDRL
N#Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc1Br	ZINC000571619982	530507223	/nfs/dbraw/zinc/50/72/23/530507223.db2.gz	BDCOUJYHJAZGNK-VIFPVBQESA-N	-2	0	377.172	0.527	20	30		GCEDRL
C=CCn1c(=O)c2ccc(C(=O)N3CCO[C@H](C(=O)[O-])C3)cc2[n-]c1=S	ZINC000736118547	599991061	/nfs/dbraw/zinc/99/10/61/599991061.db2.gz	VTDIYDRHJUZPPZ-ZDUSSCGKSA-N	-2	0	375.406	0.797	20	30		GCEDRL
CC(=O)C1=C(C(=O)[O-])NC(=S)N[C@@H]1c1ccc(OCC(=O)[O-])c([N+](=O)[O-])c1	ZINC000736126738	600051005	/nfs/dbraw/zinc/05/10/05/600051005.db2.gz	RENLDNLBSCAJHU-GFCCVEGCSA-N	-2	0	395.349	0.505	20	30		GCEDRL
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)[N-]S(=O)(=O)CCCC(=O)[O-]	ZINC000738870122	600461609	/nfs/dbraw/zinc/46/16/09/600461609.db2.gz	WNPMLNNHIBTXKQ-UHFFFAOYSA-N	-2	0	393.425	0.461	20	30		GCEDRL
C#CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1cc(S(=O)(=O)[O-])ccc1O	ZINC001272069858	1197313683	/nfs/dbraw/zinc/31/36/83/1197313683.db2.gz	DXDFNYABORADJE-ZIAGYGMSSA-N	-2	0	378.406	0.478	20	30		GCEDRL
CCCCCCC[C@H](CC(=O)[O-])NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000792561099	1205489769	/nfs/dbraw/zinc/48/97/69/1205489769.db2.gz	BTGPXXXQVIZXIV-GFCCVEGCSA-N	-2	0	389.474	0.566	20	30		GCEDRL
N#Cc1ccc(F)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]C(N)=O)cc2)c1	ZINC001190655909	1206041074	/nfs/dbraw/zinc/04/10/74/1206041074.db2.gz	QBSRUMMJMXDJNL-UHFFFAOYSA-N	-2	0	398.397	0.855	20	30		GCEDRL
CC(C)(C#N)CS(=O)(=O)N1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-]	ZINC001602830814	971654499	/nfs/dbraw/zinc/65/44/99/971654499.db2.gz	ZLMGKZBOFHZFPO-DTWKUNHWSA-N	-2	0	385.364	0.462	20	30		GCEDRL
CC(C)(CC#N)CS(=O)(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-]	ZINC000849231512	955779167	/nfs/dbraw/zinc/77/91/67/955779167.db2.gz	FQCYFPQBLDMEQZ-NXEZZACHSA-N	-2	0	399.391	0.852	20	30		GCEDRL
Cc1nc(C(=O)N2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])ccc1C#N	ZINC001330606670	957724490	/nfs/dbraw/zinc/72/44/90/957724490.db2.gz	RTABPYRZOJVILS-CMPLNLGQSA-N	-2	0	384.314	0.998	20	30		GCEDRL
CSc1[n-]c(=O)c(C(=O)N[C@H]2CCCCN(CC(=O)[O-])C2=O)cc1C#N	ZINC001574256771	960533645	/nfs/dbraw/zinc/53/36/45/960533645.db2.gz	AFEUTXGMDUSTNI-NSHDSACASA-N	-2	0	378.410	0.576	20	30		GCEDRL
C=C(C)C[C@H](NC(=O)c1[n-]n(-c2nc(C)cc(C)n2)c(=O)c1CCO)C(=O)[O-]	ZINC001573321734	962762144	/nfs/dbraw/zinc/76/21/44/962762144.db2.gz	QYAQXOLCTGFBOK-ZDUSSCGKSA-N	-2	0	389.412	0.256	20	30		GCEDRL
N#Cc1cn(CC(=O)N2CCC(c3ccccc3C(=O)[O-])CC2)c(=O)[n-]c1=O	ZINC001605623050	973947396	/nfs/dbraw/zinc/94/73/96/973947396.db2.gz	RXJRMOYLLKZPFD-UHFFFAOYSA-N	-2	0	382.376	0.925	20	30		GCEDRL
C=CCn1c(=O)c2ccc(C(=O)N3CCOC[C@@H]3C(=O)[O-])cc2[n-]c1=S	ZINC000823848562	978939206	/nfs/dbraw/zinc/93/92/06/978939206.db2.gz	YBZFUKCIRQMTDK-CYBMUJFWSA-N	-2	0	375.406	0.797	20	30		GCEDRL
C=C(CCC(=O)[O-])C(=O)N1CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC1	ZINC001588613806	983705192	/nfs/dbraw/zinc/70/51/92/983705192.db2.gz	DSENQJLHUYTQJG-UHFFFAOYSA-N	-2	0	387.380	0.385	20	30		GCEDRL
C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)c1cc(C(=O)OC)sc1C(=O)[O-]	ZINC001588693352	983893899	/nfs/dbraw/zinc/89/38/99/983893899.db2.gz	WZPRKMPWOBGCJU-ZETCQYMHSA-N	-2	0	377.396	0.931	20	30		GCEDRL
CN1CC[C@@H](C(=O)OCCc2c(C(=O)[O-])[n-]n(-c3ccc(C#N)cc3)c2=O)C1=O	ZINC001598577710	993302592	/nfs/dbraw/zinc/30/25/92/993302592.db2.gz	JHVMFPNTEQUMDO-CQSZACIVSA-N	-2	0	398.375	0.299	20	30		GCEDRL
N#Cc1ccc(S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1Br	ZINC000618951941	530809626	/nfs/dbraw/zinc/80/96/26/530809626.db2.gz	FLMLXEPNTRNEDL-SNVBAGLBSA-N	-2	0	391.199	0.917	20	30		GCEDRL
N#Cc1cc(Br)cc(S(=O)(=O)NC[C@@H](CC(=O)[O-])C(=O)[O-])c1	ZINC000274916121	530906597	/nfs/dbraw/zinc/90/65/97/530906597.db2.gz	ACHSHRVHSHZASO-MRVPVSSYSA-N	-2	0	391.199	0.775	20	30		GCEDRL
N#Cc1cc(Br)cc(S(=O)(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1	ZINC000275036747	531001325	/nfs/dbraw/zinc/00/13/25/531001325.db2.gz	GIHXRXXHVPJITD-JTQLQIEISA-N	-2	0	391.199	0.917	20	30		GCEDRL
Cc1nc(-c2nnn[n-]2)c(N=NCc2ccc(OCC(=O)[O-])c([N+](=O)[O-])c2)o1	ZINC000737466717	598584878	/nfs/dbraw/zinc/58/48/78/598584878.db2.gz	AXZMWBNKYCEEFO-UHFFFAOYSA-N	-2	0	388.300	0.981	20	30		GCEDRL
O=C([O-])CNS(=O)(=O)c1ccc(C(=O)/C=C\c2ccc(C(=O)[O-])[nH]2)cc1	ZINC000833253425	601331043	/nfs/dbraw/zinc/33/10/43/601331043.db2.gz	XHXPKVXCDQWCCC-YWEYNIOJSA-N	-2	0	378.362	0.972	20	30		GCEDRL
COC(=O)c1c(C)c(C(=O)[O-])sc1S(=O)(=O)[N-]c1nn(C)cc1C#N	ZINC000831235638	601487495	/nfs/dbraw/zinc/48/74/95/601487495.db2.gz	BDXIQWYJVGKCBY-UHFFFAOYSA-N	-2	0	384.395	0.947	20	30		GCEDRL
N#Cc1ccc(-n2[n-]c(C(=O)[O-])c(CCOC(=O)C[C@H]3COC(=O)C3)c2=O)cc1	ZINC000833071088	604410904	/nfs/dbraw/zinc/41/09/04/604410904.db2.gz	WUOJAVVCJZZKGT-GFCCVEGCSA-N	-2	0	399.359	0.774	20	30		GCEDRL
C=CCNC(=O)CNS(=O)(=O)c1cc(C(=O)[O-])c(Br)cc1F	ZINC000833376890	605212602	/nfs/dbraw/zinc/21/26/02/605212602.db2.gz	UOVVFRXHCWGJST-UHFFFAOYSA-N	-2	0	395.206	0.867	20	30		GCEDRL
N#Cc1nc(NC(=O)Cn2c(=O)c3ccccc3[n-]c2=S)[n-]c1-c1nn[nH]n1	ZINC000822815254	606114214	/nfs/dbraw/zinc/11/42/14/606114214.db2.gz	NQKWHXWLWKBOMU-UHFFFAOYSA-N	-2	0	394.380	0.099	20	30		GCEDRL
CCCCS(=O)(=O)[N-]C(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21	ZINC000744009764	640261743	/nfs/dbraw/zinc/26/17/43/640261743.db2.gz	VBZJMYWRLXKSKJ-LLVKDONJSA-N	-2	0	387.483	0.750	20	30		GCEDRL
C[C@@](O)(C[N-]C(=O)C(F)(F)C(=O)[N-]C[C@@](C)(O)C(F)(F)F)C(F)(F)F	ZINC000865963556	641290181	/nfs/dbraw/zinc/29/01/81/641290181.db2.gz	SSLHBMIBNHIBAH-HTQZYQBOSA-N	-2	0	390.227	0.481	20	30		GCEDRL
N#CC1(CS(=O)(=O)N2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])CC1	ZINC000849232635	642629663	/nfs/dbraw/zinc/62/96/63/642629663.db2.gz	QDKUEHZAVAMHJU-IUCAKERBSA-N	-2	0	383.348	0.216	20	30		GCEDRL
C=C[C@@H]1C[C@]1(Nc1cccc(S(=O)(=O)[O-])n1)C(=O)[N-]S(=O)(=O)C1CC1	ZINC001170742518	1205690020	/nfs/dbraw/zinc/69/00/20/1205690020.db2.gz	ICEVVTRQQSGESM-YMTOWFKASA-N	-2	0	387.439	0.293	20	30		GCEDRL
Cc1[nH]c(=O)c(-c2nnn[n-]2)c(C)c1CCC(=O)[N-]S(=O)(=O)CCCC#N	ZINC000826233149	947684726	/nfs/dbraw/zinc/68/47/26/947684726.db2.gz	VVARISIJSGHKSU-UHFFFAOYSA-N	-2	0	393.429	0.267	20	30		GCEDRL
C[C@@](CNC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1)(C(=O)[O-])c1ccccc1	ZINC001589048909	955635997	/nfs/dbraw/zinc/63/59/97/955635997.db2.gz	RZPPATIXAHGGMQ-IBGZPJMESA-N	-2	0	397.391	0.429	20	30		GCEDRL
C[C@H](NC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1)[C@@H]1C[C@H](C(=O)[O-])C1(C)C	ZINC001603226762	972343079	/nfs/dbraw/zinc/34/30/79/972343079.db2.gz	FYBSTFIDGMYQQD-TVYUQYBPSA-N	-2	0	389.412	0.522	20	30		GCEDRL
Cc1cc(C(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])ncc1C#N	ZINC001574312418	960765974	/nfs/dbraw/zinc/76/59/74/960765974.db2.gz	KZEFDSKNFPIROS-PWSUYJOCSA-N	-2	0	384.314	0.998	20	30		GCEDRL
C=CCOC[C@@H](NC(=O)CCn1c(=O)c2ccccc2[n-]c1=S)C(=O)[O-]	ZINC001573369751	963101501	/nfs/dbraw/zinc/10/15/01/963101501.db2.gz	ZHPBHWFEQJZYQP-CYBMUJFWSA-N	-2	0	377.422	0.847	20	30		GCEDRL
C=CCn1c(=O)c2ccc(C(=O)N[C@H](Cn3ccnc3)C(=O)[O-])cc2[n-]c1=S	ZINC001588891410	984487483	/nfs/dbraw/zinc/48/74/83/984487483.db2.gz	JYVGZRUINJIEIP-CQSZACIVSA-N	-2	0	399.432	0.951	20	30		GCEDRL
C=CCn1c(=O)c2ccc(C(=O)N3C[C@H](O)C[C@@H](C(=O)[O-])C3)cc2[n-]c1=S	ZINC001588904748	984532332	/nfs/dbraw/zinc/53/23/32/984532332.db2.gz	AWJVYLNJUATBJX-VXGBXAGGSA-N	-2	0	389.433	0.779	20	30		GCEDRL
C[C@H](C(=O)[O-])S(=O)(=O)[N-]C(=O)C1CCN(c2ccc(C#N)cc2F)CC1	ZINC001589495139	987073709	/nfs/dbraw/zinc/07/37/09/987073709.db2.gz	MMLRVFFEBIKWOC-SNVBAGLBSA-N	-2	0	383.401	0.833	20	30		GCEDRL
CSc1[n-]c(=O)c(C(=O)N2CCN([C@]3(C(=O)[O-])CCOC3)CC2)cc1C#N	ZINC001599805032	988240854	/nfs/dbraw/zinc/24/08/54/988240854.db2.gz	RYAPPTPIDQIEIC-QGZVFWFLSA-N	-2	0	392.437	0.382	20	30		GCEDRL
COC(=O)[C@H]1CC[C@@H](C(=O)[O-])N(C(=O)c2cc(C#N)c(SC)[n-]c2=O)C1	ZINC001598775741	995927918	/nfs/dbraw/zinc/92/79/18/995927918.db2.gz	VCOWEYDOMPPOFJ-KWQFWETISA-N	-2	0	379.394	0.859	20	30		GCEDRL
N#Cc1ccc(S(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-])cc1Br	ZINC000559438260	530153465	/nfs/dbraw/zinc/15/34/65/530153465.db2.gz	BDCOUJYHJAZGNK-SECBINFHSA-N	-2	0	377.172	0.527	20	30		GCEDRL
N#Cc1cc(Br)cc(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c1	ZINC000548533768	530879313	/nfs/dbraw/zinc/87/93/13/530879313.db2.gz	IZTATKBRNZTTQQ-VIFPVBQESA-N	-2	0	377.172	0.527	20	30		GCEDRL
CC(=O)C1=C(C(=O)[O-])NC(=S)N[C@H]1c1ccc(OCC(=O)[O-])c([N+](=O)[O-])c1	ZINC000736126740	600051322	/nfs/dbraw/zinc/05/13/22/600051322.db2.gz	RENLDNLBSCAJHU-LBPRGKRZSA-N	-2	0	395.349	0.505	20	30		GCEDRL
Cc1[nH]nc(S(=O)(=O)[N-]c2ncn(Cc3ccc(C#N)cc3)n2)c1C(=O)[O-]	ZINC000832991192	601338949	/nfs/dbraw/zinc/33/89/49/601338949.db2.gz	KYPPLDPOWLGNMX-UHFFFAOYSA-N	-2	0	387.381	0.729	20	30		GCEDRL
O=C([O-])CNS(=O)(=O)c1ccc(C(=O)/C=C/c2c[nH]c(C(=O)[O-])c2)cc1	ZINC000833253418	601792561	/nfs/dbraw/zinc/79/25/61/601792561.db2.gz	XBWDLKOUOOYXKO-LZCJLJQNSA-N	-2	0	378.362	0.972	20	30		GCEDRL
N#CC1(CS(=O)(=O)N2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])CC1	ZINC000849232634	642629834	/nfs/dbraw/zinc/62/98/34/642629834.db2.gz	QDKUEHZAVAMHJU-DTWKUNHWSA-N	-2	0	383.348	0.216	20	30		GCEDRL
C=CCNC(=O)c1cccc(S(=O)(=O)NC[C@@](C)(CC(=O)[O-])C(=O)[O-])c1	ZINC000548593592	1186331996	/nfs/dbraw/zinc/33/19/96/1186331996.db2.gz	IKVAXBNLEDBMTB-MRXNPFEDSA-N	-2	0	384.410	0.446	20	30		GCEDRL
N#Cc1cc(F)c(S(=O)(=O)[N-]CCCCn2cc(C(=O)[O-])nn2)c(F)c1	ZINC000521211399	1195977250	/nfs/dbraw/zinc/97/72/50/1195977250.db2.gz	AEDNPTFPUWDDJE-UHFFFAOYSA-N	-2	0	385.352	0.885	20	30		GCEDRL
N#Cc1ccc(S(=O)(=O)N[C@@H](Cc2cn(-c3ccccc3)nn2)C(=O)[O-])o1	ZINC000554531716	1199056335	/nfs/dbraw/zinc/05/63/35/1199056335.db2.gz	CRCMQACWUJIVJV-AWEZNQCLSA-N	-2	0	387.377	0.706	20	30		GCEDRL
C=CCS(=O)(=O)[N-]C(=O)c1ccc2c(c1)[n-]c(=S)n(CCCOC)c2=O	ZINC000772715791	1205417421	/nfs/dbraw/zinc/41/74/21/1205417421.db2.gz	SHKJUUICQHWCQW-UHFFFAOYSA-N	-2	0	397.478	0.967	20	30		GCEDRL
CSc1ncc([O-])c(C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])n1	ZINC001185198000	1205917791	/nfs/dbraw/zinc/91/77/91/1205917791.db2.gz	ZOHGHAJSJFGFRP-QMMMGPOBSA-N	-2	0	398.403	0.060	20	30		GCEDRL
NC(=O)c1ccc(C(N)=NC(=O)c2cc(C(=O)[O-])cc(S(=O)(=O)[O-])c2)cc1	ZINC001189941916	1206023382	/nfs/dbraw/zinc/02/33/82/1206023382.db2.gz	UEYOFAACYGKRLP-UHFFFAOYSA-N	-2	0	391.361	0.276	20	30		GCEDRL