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(CC(=O)NCCOP(=O)([O-])[O-])ccn1	ZINC001177672886	820531444	/nfs/dbraw/zinc/53/14/44/820531444.db2.gz	UPQOLMSEQFZNPU-UHFFFAOYSA-N	-2	0	285.196	-0.279	20	30		CBEDRL
N#CCCCOC(=O)[C@H](CC(=O)[O-])[C@H](O)C(=O)[O-]	ZINC001205648144	824380440	/nfs/dbraw/zinc/38/04/40/824380440.db2.gz	JGSDKTJRYZRQFA-SVRRBLITSA-N	-2	0	259.214	-0.630	20	30		CBEDRL
N#CCCCCOC(=O)[C@H](CC(=O)[O-])[C@H](O)C(=O)[O-]	ZINC001205673330	824380646	/nfs/dbraw/zinc/38/06/46/824380646.db2.gz	UDNMHBMUKGLKRU-APPZFPTMSA-N	-2	0	273.241	-0.240	20	30		CBEDRL
N#CC1(COC(=O)[C@H](CC(=O)[O-])[C@H](O)C(=O)[O-])CC1	ZINC001224948504	825251561	/nfs/dbraw/zinc/25/15/61/825251561.db2.gz	PQYZLGIXCPFTPL-SVRRBLITSA-N	-2	0	271.225	-0.630	20	30		CBEDRL
N#Cc1ccc(=O)[n-]c1OC(=O)[C@@H](O)CC(=O)[O-]	ZINC001228898004	825325525	/nfs/dbraw/zinc/32/55/25/825325525.db2.gz	APXWCJLUZYJQNQ-LURJTMIESA-N	-2	0	252.182	-0.600	20	30		CBEDRL
N#Cc1cccc(OC(=O)[C@@H](CC(=O)[O-])[C@@H](O)C(=O)[O-])n1	ZINC001230043621	825341434	/nfs/dbraw/zinc/34/14/34/825341434.db2.gz	ODQNDJBHUJLBAQ-OIBJUYFYSA-N	-2	0	294.219	-0.605	20	30		CBEDRL
C#Cc1ccc(OC(=O)[C@H](CC(=O)[O-])[C@H](O)C(=O)[O-])nc1	ZINC001233966059	825443481	/nfs/dbraw/zinc/44/34/81/825443481.db2.gz	PJDMWTIYKGBDFR-KCJUWKMLSA-N	-2	0	293.231	-0.495	20	30		CBEDRL
N#Cc1cn(CC(=O)[N-]OC2CCCC2)c(=O)[n-]c1=O	ZINC001446826575	912960078	/nfs/dbraw/zinc/96/00/78/912960078.db2.gz	PEPXJWLESMXVJQ-UHFFFAOYSA-N	-2	0	278.268	-0.189	20	30		CBEDRL
C=CCO[N-]C(=O)Cn1cc(C#N)c(=O)[n-]c1=O	ZINC001556633420	924072539	/nfs/dbraw/zinc/07/25/39/924072539.db2.gz	FEQWIZSOADAQSG-UHFFFAOYSA-N	-2	0	250.214	-0.946	20	30		CBEDRL
N#Cc1cccc(S(=O)(=O)N(CC(=O)[O-])CC(=O)[O-])c1	ZINC000110969650	351800512	/nfs/dbraw/zinc/80/05/12/351800512.db2.gz	LNFFLAFSLAVUMY-UHFFFAOYSA-N	-2	0	298.276	-0.282	20	30		CBEDRL
N#CCCCS(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000274911813	220278307	/nfs/dbraw/zinc/27/83/07/220278307.db2.gz	KXPKZOYJEHVXOG-LURJTMIESA-N	-2	0	264.259	-0.863	20	30		CBEDRL
C=CCS(=O)(=O)[N-]C(=O)CSCC(=O)[O-]	ZINC000819720262	582538588	/nfs/dbraw/zinc/53/85/88/582538588.db2.gz	QXLDZMIVJRNLIF-UHFFFAOYSA-N	-2	0	253.301	-0.564	20	30		CBEDRL
C=CCOCC(=O)[N-]S(=O)(=O)CCCC(=O)[O-]	ZINC000736109289	582197723	/nfs/dbraw/zinc/19/77/23/582197723.db2.gz	FZQOFOPCOIRGSI-UHFFFAOYSA-N	-2	0	265.287	-0.500	20	30		CBEDRL
C=CCN(CC(=O)[O-])C(=O)c1cnc([O-])n(C)c1=O	ZINC000762050658	582316718	/nfs/dbraw/zinc/31/67/18/582316718.db2.gz	SIIDOSPGTOGWNJ-UHFFFAOYSA-N	-2	0	267.241	-0.801	20	30		CBEDRL
C#CCN(CC(=O)[N-]OC(C)C)CC(=O)[N-]OC(C)C	ZINC000823302562	582665591	/nfs/dbraw/zinc/66/55/91/582665591.db2.gz	PBGLWLLLNKLPRV-UHFFFAOYSA-N	-2	0	285.344	-0.166	20	30		CBEDRL
Cn1ccnc1C([O-])=C(C#N)C(=O)CCNC(=O)[O-]	ZINC000831031470	582950760	/nfs/dbraw/zinc/95/07/60/582950760.db2.gz	QAUGDJDEHKJJOF-SSDOTTSWSA-N	-2	0	264.241	-0.031	20	30		CBEDRL
N#CCCCS(=O)(=O)[N-]C(=O)c1cc(C(=O)[O-])no1	ZINC000833760526	583082148	/nfs/dbraw/zinc/08/21/48/583082148.db2.gz	XMLRBMMYGQOUEW-UHFFFAOYSA-N	-2	0	287.253	-0.264	20	30		CBEDRL
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCN(C(=O)[O-])C1	ZINC000833966052	583097375	/nfs/dbraw/zinc/09/73/75/583097375.db2.gz	YVXVOLLZDXYMEK-MRVPVSSYSA-N	-2	0	289.313	-0.264	20	30		CBEDRL
N#CCCCS(=O)(=O)[N-]C(=O)C1CN(C(=O)[O-])C1	ZINC000833965723	583097410	/nfs/dbraw/zinc/09/74/10/583097410.db2.gz	QAJOMQDLIMBEEL-UHFFFAOYSA-N	-2	0	275.286	-0.654	20	30		CBEDRL
CC#CCS(=O)(=O)[N-]C(=O)CSCC(=O)[O-]	ZINC000863960154	583864752	/nfs/dbraw/zinc/86/47/52/583864752.db2.gz	JJMNPCVQMNSZCY-UHFFFAOYSA-N	-2	0	265.312	-0.727	20	30		CBEDRL
N#Cc1nc(NC(=O)CSCC(=O)[O-])[n-]c1C#N	ZINC000740324435	597104659	/nfs/dbraw/zinc/10/46/59/597104659.db2.gz	MUCQIBUAMXAHAH-UHFFFAOYSA-N	-2	0	265.254	-0.091	20	30		CBEDRL
C#CCNC(=O)c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1	ZINC001189933964	823791671	/nfs/dbraw/zinc/79/16/71/823791671.db2.gz	QJPAOHQOOCMYQL-UHFFFAOYSA-N	-2	0	283.261	-0.006	20	30		CBEDRL
N#Cc1ccc(C(=O)NCS(=O)(=O)[O-])c([O-])c1	ZINC001195764979	824132201	/nfs/dbraw/zinc/13/22/01/824132201.db2.gz	VBSVGROWIIXSOA-UHFFFAOYSA-N	-2	0	256.239	-0.161	20	30		CBEDRL
N#CCCCOC(=O)[C@H](O)COP(=O)([O-])[O-]	ZINC001205648260	824380835	/nfs/dbraw/zinc/38/08/35/824380835.db2.gz	JOMCRKBCQPBQQZ-ZCFIWIBFSA-N	-2	0	253.147	-0.696	20	30		CBEDRL
N#CCCCOC(=O)[C@@H](CC(=O)[O-])[C@H](O)C(=O)[O-]	ZINC001205648148	824381340	/nfs/dbraw/zinc/38/13/40/824381340.db2.gz	JGSDKTJRYZRQFA-XPUUQOCRSA-N	-2	0	259.214	-0.630	20	30		CBEDRL
O=C([O-])C[C@@H](C(=O)OCC#CC1CC1)[C@H](O)C(=O)[O-]	ZINC001224850808	825249425	/nfs/dbraw/zinc/24/94/25/825249425.db2.gz	RHLZDFWGQSHMTD-SCZZXKLOSA-N	-2	0	270.237	-0.521	20	30		CBEDRL
N#CC1(COC(=O)[C@@H](CC(=O)[O-])[C@@H](O)C(=O)[O-])CC1	ZINC001224948503	825251248	/nfs/dbraw/zinc/25/12/48/825251248.db2.gz	PQYZLGIXCPFTPL-POYBYMJQSA-N	-2	0	271.225	-0.630	20	30		CBEDRL
N#CC1(COC(=O)[C@@H](CC(=O)[O-])[C@H](O)C(=O)[O-])CC1	ZINC001224948506	825251340	/nfs/dbraw/zinc/25/13/40/825251340.db2.gz	PQYZLGIXCPFTPL-XPUUQOCRSA-N	-2	0	271.225	-0.630	20	30		CBEDRL
C#CC(C#C)Oc1[n-]c(=O)nc2c(=O)[n-]c(=O)[nH]c21	ZINC001226884704	825292538	/nfs/dbraw/zinc/29/25/38/825292538.db2.gz	BUIBDZBRVXGQOJ-UHFFFAOYSA-N	-2	0	258.193	-0.450	20	30		CBEDRL
C=CCO[N-]C(=O)C(=O)Nc1ccn(C(C)(C)C(=O)[O-])n1	ZINC001350314257	890961561	/nfs/dbraw/zinc/96/15/61/890961561.db2.gz	WIZVNQANNSUMQA-UHFFFAOYSA-N	-2	0	296.283	-0.125	20	30		CBEDRL
CC(C)CO[N-]C(=O)Cn1cc(C#N)c(=O)[n-]c1=O	ZINC001558956182	924205193	/nfs/dbraw/zinc/20/51/93/924205193.db2.gz	BVPRDEDWHQTHBI-UHFFFAOYSA-N	-2	0	266.257	-0.476	20	30		CBEDRL
N#Cc1ccc(S(=O)(=O)N(CC(=O)[O-])CC(=O)[O-])cc1	ZINC000110969563	351800533	/nfs/dbraw/zinc/80/05/33/351800533.db2.gz	QOZSAMWFPAUGPV-UHFFFAOYSA-N	-2	0	298.276	-0.282	20	30		CBEDRL
C=C(C)CS(=O)(=O)N1CC[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C1	ZINC000650417491	419957894	/nfs/dbraw/zinc/95/78/94/419957894.db2.gz	JNLOHVFMAIQORN-BDAKNGLRSA-N	-2	0	291.325	0.000	20	30		CBEDRL
C=CCCS(=O)(=O)N1CC[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C1	ZINC000275188162	277835026	/nfs/dbraw/zinc/83/50/26/277835026.db2.gz	XMUGMDCOPVKBFZ-BDAKNGLRSA-N	-2	0	291.325	0.000	20	30		CBEDRL
N#CC1(CS(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-])CC1	ZINC000274894951	303144113	/nfs/dbraw/zinc/14/41/13/303144113.db2.gz	GTMGDGKNQBXPGB-ZCFIWIBFSA-N	-2	0	276.270	-0.863	20	30		CBEDRL
C#CCO[N-]C(=O)CSCC(=O)[N-]OCC#C	ZINC000812785432	582452892	/nfs/dbraw/zinc/45/28/92/582452892.db2.gz	QARHAVRQOYCISH-UHFFFAOYSA-N	-2	0	256.283	-0.918	20	30		CBEDRL
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CSCC(=O)[O-]	ZINC000819901739	582545440	/nfs/dbraw/zinc/54/54/40/582545440.db2.gz	QDXMMBRAJCLKNM-UHFFFAOYSA-N	-2	0	294.354	-0.200	20	30		CBEDRL
CN(CC(=O)C(C#N)=C([O-])c1nccn1C)C(=O)[O-]	ZINC000828085497	582841996	/nfs/dbraw/zinc/84/19/96/582841996.db2.gz	DBPZIARKAYQJHE-ZETCQYMHSA-N	-2	0	264.241	-0.079	20	30		CBEDRL
O=C([O-])NCCCN=Nc1nc2[nH][nH]cc-2c(=O)n1	ZINC000832605394	583031807	/nfs/dbraw/zinc/03/18/07/583031807.db2.gz	UXDXAQBYVHWDGV-UHFFFAOYSA-N	-2	0	265.233	-0.513	20	30		CBEDRL
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(=O)[O-]	ZINC000833413872	583067640	/nfs/dbraw/zinc/06/76/40/583067640.db2.gz	VNRHXPYQMIWBOK-RQJHMYQMSA-N	-2	0	274.298	-0.297	20	30		CBEDRL
N#CCCCS(=O)(=O)[N-]C(=O)CCNC(=O)[O-]	ZINC000833760481	583082190	/nfs/dbraw/zinc/08/21/90/583082190.db2.gz	VKTBFQFHYLLSBX-UHFFFAOYSA-N	-2	0	263.275	-0.606	20	30		CBEDRL
N#CCCCS(=O)(=O)[N-]C(=O)CCSCC(=O)[O-]	ZINC000833759981	583082207	/nfs/dbraw/zinc/08/22/07/583082207.db2.gz	CPMVSBYNIMXKKY-UHFFFAOYSA-N	-2	0	294.354	-0.056	20	30		CBEDRL
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(=O)[O-]	ZINC000833760419	583082226	/nfs/dbraw/zinc/08/22/26/583082226.db2.gz	RELKEJJUDGMWJO-RQJHMYQMSA-N	-2	0	260.271	-0.543	20	30		CBEDRL
C#CCO[N-]C(=O)C1(C(=O)[N-]OCC#C)CCC1	ZINC000855606196	583644307	/nfs/dbraw/zinc/64/43/07/583644307.db2.gz	CCMPESGCNPMKPS-UHFFFAOYSA-N	-2	0	250.254	-0.481	20	30		CBEDRL
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCC#N	ZINC000863957234	583864142	/nfs/dbraw/zinc/86/41/42/583864142.db2.gz	MJSSMODQQMXBHO-UHFFFAOYSA-N	-2	0	262.287	-0.153	20	30		CBEDRL
N#Cc1ccc(C(=O)[N-]S(=O)(=O)CC(=O)[O-])cc1	ZINC000739102468	600179257	/nfs/dbraw/zinc/17/92/57/600179257.db2.gz	XCEAWEUXHAXPCB-UHFFFAOYSA-N	-2	0	268.250	-0.298	20	30		CBEDRL
COc1nc(NCCOP(=O)([O-])[O-])ncc1C#N	ZINC001157787793	815467188	/nfs/dbraw/zinc/46/71/88/815467188.db2.gz	OEYZSFKDTVDQTP-UHFFFAOYSA-N	-2	0	274.173	-0.122	20	30		CBEDRL
N#Cc1cccc(C(=O)NCS(=O)(=O)[O-])c1[O-]	ZINC001193657901	824042751	/nfs/dbraw/zinc/04/27/51/824042751.db2.gz	KWOFLFICVANHCP-UHFFFAOYSA-N	-2	0	256.239	-0.161	20	30		CBEDRL
N#CCCCCOC(=O)[C@H](O)COP(=O)([O-])[O-]	ZINC001205671328	824381043	/nfs/dbraw/zinc/38/10/43/824381043.db2.gz	BIEFXPDLYBRFOR-SSDOTTSWSA-N	-2	0	267.174	-0.306	20	30		CBEDRL
C=C(COC(=O)[C@H](O)COP(=O)([O-])[O-])C(=O)OCC	ZINC001224357805	825238807	/nfs/dbraw/zinc/23/88/07/825238807.db2.gz	XTWDXSMZCIHORF-SSDOTTSWSA-N	-2	0	298.184	-0.881	20	30		CBEDRL
N#CC1(COC(=O)[C@H](O)COP(=O)([O-])[O-])CC1	ZINC001224950260	825251230	/nfs/dbraw/zinc/25/12/30/825251230.db2.gz	MJUFRARJRQAPMV-ZCFIWIBFSA-N	-2	0	265.158	-0.696	20	30		CBEDRL
N#Cc1ccccc1OC(=O)[C@H](O)COP(=O)([O-])[O-]	ZINC001225196450	825255465	/nfs/dbraw/zinc/25/54/65/825255465.db2.gz	CVICITCNWIVDDQ-MRVPVSSYSA-N	-2	0	287.164	-0.066	20	30		CBEDRL
N#Cc1cccnc1OC(=O)[C@@H](CC(=O)[O-])[C@@H](O)C(=O)[O-]	ZINC001225407565	825255996	/nfs/dbraw/zinc/25/59/96/825255996.db2.gz	OQRSQAMFLGTZGF-IONNQARKSA-N	-2	0	294.219	-0.605	20	30		CBEDRL
N#Cc1ccc(OC(=O)[C@@H](CC(=O)[O-])[C@@H](O)C(=O)[O-])cn1	ZINC001225500339	825258489	/nfs/dbraw/zinc/25/84/89/825258489.db2.gz	UOBUQHMZFMKEJV-WCBMZHEXSA-N	-2	0	294.219	-0.605	20	30		CBEDRL
N#Cc1cc(F)c(=O)[n-]c1OC(=O)[C@@H](O)CC(=O)[O-]	ZINC001226013327	825270487	/nfs/dbraw/zinc/27/04/87/825270487.db2.gz	LTPGXYGVQJSWRU-LURJTMIESA-N	-2	0	270.172	-0.461	20	30		CBEDRL
N#Cc1c([O-])ccc(OC(=O)[C@H](O)CC(=O)[O-])c1C#N	ZINC001227617602	825306956	/nfs/dbraw/zinc/30/69/56/825306956.db2.gz	FWWCBLWKWOZSRH-SECBINFHSA-N	-2	0	276.204	-0.123	20	30		CBEDRL
N#Cc1c([O-])ccc(OC(=O)[C@@H](O)CC(=O)[O-])c1C#N	ZINC001227617608	825307174	/nfs/dbraw/zinc/30/71/74/825307174.db2.gz	FWWCBLWKWOZSRH-VIFPVBQESA-N	-2	0	276.204	-0.123	20	30		CBEDRL
C#Cc1ccc(OC(=O)[C@H](CC(=O)[O-])[C@@H](O)C(=O)[O-])nc1	ZINC001233966061	825442397	/nfs/dbraw/zinc/44/23/97/825442397.db2.gz	PJDMWTIYKGBDFR-LDYMZIIASA-N	-2	0	293.231	-0.495	20	30		CBEDRL
O=C(CSc1n[nH]c(=O)[n-]1)N[C@H]1CCCN(O)C1=O	ZINC001261550081	826537997	/nfs/dbraw/zinc/53/79/97/826537997.db2.gz	NSMIMCIHCNSOGZ-YFKPBYRVSA-N	-2	0	287.301	-0.901	20	30		CBEDRL
Cc1cc(C#N)c(=O)[n-]c1C(=O)N(C)Cc1nc(=O)o[n-]1	ZINC001469451725	915406127	/nfs/dbraw/zinc/40/61/27/915406127.db2.gz	MQYATPRQYXMHRJ-UHFFFAOYSA-N	-2	0	289.251	-0.084	20	30		CBEDRL
COC[C@H](/N=C(/[O-])c1cnc([O-])n(C)c1=O)[C@H]1CCCO1	ZINC000331334463	220376617	/nfs/dbraw/zinc/37/66/17/220376617.db2.gz	UAEHUSRXJYCGNX-VHSXEESVSA-N	-2	0	297.311	-0.016	20	30		CBEDRL
N#Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])o1	ZINC000558474782	327097001	/nfs/dbraw/zinc/09/70/01/327097001.db2.gz	DDYSOOZHLPXNRG-LURJTMIESA-N	-2	0	288.237	-0.643	20	30		CBEDRL
N#Cc1ccccc1S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000093091704	334442990	/nfs/dbraw/zinc/44/29/90/334442990.db2.gz	IBSNGMGTAJZOLC-QMMMGPOBSA-N	-2	0	298.276	-0.236	20	30		CBEDRL
Cc1nnc([S-])n(N=CCCNC(=O)[O-])c1=O	ZINC000830887715	582943205	/nfs/dbraw/zinc/94/32/05/582943205.db2.gz	RAZFBYLXHGDWFZ-UHFFFAOYSA-N	-2	0	257.275	-0.273	20	30		CBEDRL
C[C@@](C#N)(CC(=O)[O-])C(=O)NCCCc1n[nH]c(=O)[n-]1	ZINC000819834929	582543623	/nfs/dbraw/zinc/54/36/23/582543623.db2.gz	QXVWRQKQZPQBMC-NSHDSACASA-N	-2	0	281.272	-0.436	20	30		CBEDRL
C#CCO[N-]C(=O)C(C)(CC)C(=O)[N-]OCC#C	ZINC000825137605	582726207	/nfs/dbraw/zinc/72/62/07/582726207.db2.gz	QEGSDUUJHOSKNR-UHFFFAOYSA-N	-2	0	252.270	-0.235	20	30		CBEDRL
Cn1ccnc1C([O-])=C(C#N)C(=O)CCNC(=O)[O-]	ZINC000831031471	582951214	/nfs/dbraw/zinc/95/12/14/582951214.db2.gz	QAUGDJDEHKJJOF-ZETCQYMHSA-N	-2	0	264.241	-0.031	20	30		CBEDRL
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)[O-]	ZINC000833413869	583067530	/nfs/dbraw/zinc/06/75/30/583067530.db2.gz	VNRHXPYQMIWBOK-NKWVEPMBSA-N	-2	0	274.298	-0.297	20	30		CBEDRL
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(=O)[O-]	ZINC000833760418	583082219	/nfs/dbraw/zinc/08/22/19/583082219.db2.gz	RELKEJJUDGMWJO-RNFRBKRXSA-N	-2	0	260.271	-0.543	20	30		CBEDRL
N#CCCCS(=O)(=O)[N-]C(=O)CN(C(=O)[O-])C1CC1	ZINC000833965333	583097346	/nfs/dbraw/zinc/09/73/46/583097346.db2.gz	JNMNEENVMPAXQY-UHFFFAOYSA-N	-2	0	289.313	-0.121	20	30		CBEDRL
N#Cc1ccc([O-])c(NC(=O)[C@@H](CC(N)=O)NC(=O)[O-])c1	ZINC000833976984	583097951	/nfs/dbraw/zinc/09/79/51/583097951.db2.gz	KAWREIVWXUMBFE-MRVPVSSYSA-N	-2	0	292.251	-0.286	20	30		CBEDRL
C=C(C)CO[N-]C(=O)Cn1[n-]cc2c(=O)ncnc1-2	ZINC000846537746	583375620	/nfs/dbraw/zinc/37/56/20/583375620.db2.gz	BUMKXMCSPWQZAO-UHFFFAOYSA-N	-2	0	263.257	-0.305	20	30		CBEDRL
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC(=O)[O-]	ZINC000863957986	583864328	/nfs/dbraw/zinc/86/43/28/583864328.db2.gz	LICXCLTZWFEJEM-UHFFFAOYSA-N	-2	0	262.287	-0.153	20	30		CBEDRL
CC(C)[C@H](C(=O)[O-])C(=O)[N-]S(=O)(=O)CCC#N	ZINC000863962301	583865271	/nfs/dbraw/zinc/86/52/71/583865271.db2.gz	YIDIVCDMPZGEDA-ZETCQYMHSA-N	-2	0	262.287	-0.297	20	30		CBEDRL
O=C([O-])Cc1ccc(NN=C2C(=O)[N-]C(=O)NC2=O)cc1	ZINC000921205467	657885434	/nfs/dbraw/zinc/88/54/34/657885434.db2.gz	XAKFAMQIUAZZBI-UHFFFAOYSA-N	-2	0	290.235	-0.552	20	30		CBEDRL
C=C[C@H](C)O[N-]C(=O)Cn1cc(C#N)c(=O)[n-]c1=O	ZINC001164414310	819912445	/nfs/dbraw/zinc/91/24/45/819912445.db2.gz	PZPOZLHSQXDYQR-ZETCQYMHSA-N	-2	0	264.241	-0.557	20	30		CBEDRL
O=C(CCC(=O)C1=CC=C[CH]1)NCS(=O)(=O)[O-]	ZINC001184246050	821062515	/nfs/dbraw/zinc/06/25/15/821062515.db2.gz	IYXINNCEKXARFE-UHFFFAOYSA-N	-2	0	258.275	-0.002	20	30		CBEDRL
N#Cc1cnc(C(=O)NCCOP(=O)([O-])[O-])cn1	ZINC001199668438	824282800	/nfs/dbraw/zinc/28/28/00/824282800.db2.gz	SJDUIUUOYPICFE-UHFFFAOYSA-N	-2	0	272.157	-0.813	20	30		CBEDRL
C=CCCCOC(=O)[C@H](O)COP(=O)([O-])[O-]	ZINC001224508825	825240855	/nfs/dbraw/zinc/24/08/55/825240855.db2.gz	BNFKWYXOWJMNHQ-SSDOTTSWSA-N	-2	0	254.175	-0.034	20	30		CBEDRL
N#Cc1ccc(OC(=O)[C@@H](CC(=O)[O-])[C@H](O)C(=O)[O-])cn1	ZINC001225500340	825257566	/nfs/dbraw/zinc/25/75/66/825257566.db2.gz	UOBUQHMZFMKEJV-WPRPVWTQSA-N	-2	0	294.219	-0.605	20	30		CBEDRL
N#Cc1cc(F)c(=O)[n-]c1OC(=O)[C@H](O)CC(=O)[O-]	ZINC001226013328	825271291	/nfs/dbraw/zinc/27/12/91/825271291.db2.gz	LTPGXYGVQJSWRU-ZCFIWIBFSA-N	-2	0	270.172	-0.461	20	30		CBEDRL
N#Cc1cccc(OC(=O)[C@H](CC(=O)[O-])[C@@H](O)C(=O)[O-])n1	ZINC001230043620	825341545	/nfs/dbraw/zinc/34/15/45/825341545.db2.gz	ODQNDJBHUJLBAQ-GMSGAONNSA-N	-2	0	294.219	-0.605	20	30		CBEDRL
C=C(C)CS(=O)(=O)NC[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000572964993	354901953	/nfs/dbraw/zinc/90/19/53/354901953.db2.gz	DJROKRBKILMYLF-ZETCQYMHSA-N	-2	0	265.287	-0.343	20	30		CBEDRL
C=CCCS(=O)(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000275011051	192876540	/nfs/dbraw/zinc/87/65/40/192876540.db2.gz	BUFOEXSJWXVEEC-ZETCQYMHSA-N	-2	0	265.287	-0.200	20	30		CBEDRL
CCN(C)C(=O)[C@@H](C)/N=C(/[O-])c1cnc([O-])n(C)c1=O	ZINC000331052177	284292596	/nfs/dbraw/zinc/29/25/96/284292596.db2.gz	JCTKJXYNLJCZRO-SSDOTTSWSA-N	-2	0	282.300	-0.343	20	30		CBEDRL
N#Cc1ccccc1S(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000093091705	334443119	/nfs/dbraw/zinc/44/31/19/334443119.db2.gz	IBSNGMGTAJZOLC-MRVPVSSYSA-N	-2	0	298.276	-0.236	20	30		CBEDRL
O=C([O-])Cn1cc(CN=Nc2ccc(C(=O)[O-])cn2)nn1	ZINC000763371011	582320157	/nfs/dbraw/zinc/32/01/57/582320157.db2.gz	XQSSUEALWQVMRX-UHFFFAOYSA-N	-2	0	290.239	-0.098	20	30		CBEDRL
C[C@](C#N)(CC(=O)[O-])C(=O)OCc1n[nH]c(=O)[n-]1	ZINC000819873425	582544412	/nfs/dbraw/zinc/54/44/12/582544412.db2.gz	BHFQQONFVCHTJV-SECBINFHSA-N	-2	0	254.202	-0.442	20	30		CBEDRL
N#CCCCS(=O)(=O)[N-]C(=O)COCCNC(=O)[O-]	ZINC000833965715	583097384	/nfs/dbraw/zinc/09/73/84/583097384.db2.gz	PVJTYLQLPUNQQY-UHFFFAOYSA-N	-2	0	293.301	-0.980	20	30		CBEDRL
C=C[C@@H](C)O[N-]C(=O)Cn1[n-]cc2c(=O)ncnc1-2	ZINC000846544638	583375542	/nfs/dbraw/zinc/37/55/42/583375542.db2.gz	IFXRDWTUPYGWKS-SSDOTTSWSA-N	-2	0	263.257	-0.307	20	30		CBEDRL
N#CCCCS(=O)(=O)[N-]C(=O)c1cnc(C(=O)[O-])cn1	ZINC000863958081	583864345	/nfs/dbraw/zinc/86/43/45/583864345.db2.gz	ZYSHNTBSJAFPGR-UHFFFAOYSA-N	-2	0	298.280	-0.462	20	30		CBEDRL
CC#CCS(=O)(=O)[N-]C(=O)[C@H](C(=O)[O-])C1CC1	ZINC000863960005	583864734	/nfs/dbraw/zinc/86/47/34/583864734.db2.gz	HGVCZCHPKIZCFW-MRVPVSSYSA-N	-2	0	259.283	-0.434	20	30		CBEDRL
C#CCCS(=O)(=O)[N-]C(=O)[C@H](C(=O)[O-])C1CC1	ZINC000863959934	583864741	/nfs/dbraw/zinc/86/47/41/583864741.db2.gz	FGVNGVLVOTZNPS-MRVPVSSYSA-N	-2	0	259.283	-0.434	20	30		CBEDRL
N#CCCS(=O)(=O)[N-]C(=O)[C@H](C(=O)[O-])C1CC1	ZINC000863961224	583864991	/nfs/dbraw/zinc/86/49/91/583864991.db2.gz	IFNUFJGNOCEFFV-SSDOTTSWSA-N	-2	0	260.271	-0.543	20	30		CBEDRL
Cc1ncc(C#N)c(NCCOP(=O)([O-])[O-])n1	ZINC001157787805	815467335	/nfs/dbraw/zinc/46/73/35/815467335.db2.gz	OPURQTZIJYQQEO-UHFFFAOYSA-N	-2	0	258.174	-0.400	20	30		CBEDRL
C=CCCn1cc(C(=O)[N-]n2c(=O)[n-][nH]c2=O)nn1	ZINC001141574033	814661323	/nfs/dbraw/zinc/66/13/23/814661323.db2.gz	ZNYGJWGPHXAASR-UHFFFAOYSA-N	-2	0	265.233	-0.759	20	30		CBEDRL
N#C[C@H](Nc1ccc(P(=O)([O-])[O-])cc1)C(N)=O	ZINC001170541633	820304287	/nfs/dbraw/zinc/30/42/87/820304287.db2.gz	BPLXKMXSUOKUOF-QMMMGPOBSA-N	-2	0	255.170	-0.721	20	30		CBEDRL
N#Cc1cc(C(=O)NCCOP(=O)([O-])[O-])ccn1	ZINC001191558179	823903759	/nfs/dbraw/zinc/90/37/59/823903759.db2.gz	NUKUCTKHMJKZMW-UHFFFAOYSA-N	-2	0	271.169	-0.208	20	30		CBEDRL
N#Cc1ccc(C(=O)NCCOP(=O)([O-])[O-])o1	ZINC001192684399	823982051	/nfs/dbraw/zinc/98/20/51/823982051.db2.gz	WCTMITUWDBYPIJ-UHFFFAOYSA-N	-2	0	260.142	-0.010	20	30		CBEDRL
N#Cc1cccnc1OC(=O)[C@@H](CC(=O)[O-])[C@H](O)C(=O)[O-]	ZINC001225407564	825256352	/nfs/dbraw/zinc/25/63/52/825256352.db2.gz	OQRSQAMFLGTZGF-CBAPKCEASA-N	-2	0	294.219	-0.605	20	30		CBEDRL
N#Cc1ncccc1OC(=O)[C@H](CC(=O)[O-])[C@@H](O)C(=O)[O-]	ZINC001225673731	825260842	/nfs/dbraw/zinc/26/08/42/825260842.db2.gz	YZQMLLSJCLVCKD-LHLIQPBNSA-N	-2	0	294.219	-0.605	20	30		CBEDRL
N#Cc1cc(F)c(=O)[n-]c1OC(=O)[C@H](O)CCC(=O)[O-]	ZINC001226013910	825271279	/nfs/dbraw/zinc/27/12/79/825271279.db2.gz	SXFSBTCTTRMYFI-SSDOTTSWSA-N	-2	0	284.199	-0.071	20	30		CBEDRL
N#Cc1cncc(OC(=O)[C@@H](CC(=O)[O-])[C@H](O)C(=O)[O-])c1	ZINC001226686004	825286125	/nfs/dbraw/zinc/28/61/25/825286125.db2.gz	JYNQQNVLYTVJFV-WPRPVWTQSA-N	-2	0	294.219	-0.605	20	30		CBEDRL
N#CCCCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	ZINC001331817878	886997973	/nfs/dbraw/zinc/99/79/73/886997973.db2.gz	DRNJHAISCSYUBF-UHFFFAOYSA-N	-2	0	262.287	-0.009	20	30		CBEDRL
C=CCCCS(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000291874374	220311375	/nfs/dbraw/zinc/31/13/75/220311375.db2.gz	LVCJCFHEDYLGDO-ZETCQYMHSA-N	-2	0	265.287	-0.200	20	30		CBEDRL
C[C@H](/N=C(/[O-])c1cnc([O-])n(C)c1=O)C(=O)N1CCCC1	ZINC000328820842	544532518	/nfs/dbraw/zinc/53/25/18/544532518.db2.gz	OSSZSXZGIGDAKX-QMMMGPOBSA-N	-2	0	294.311	-0.199	20	30		CBEDRL
C=C(C)CS(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000519163029	265349476	/nfs/dbraw/zinc/34/94/76/265349476.db2.gz	NZCOBSAZXYQLAG-ZCFIWIBFSA-N	-2	0	251.260	-0.590	20	30		CBEDRL
C=CCCS(=O)(=O)N1CC[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C1	ZINC000275188169	277835120	/nfs/dbraw/zinc/83/51/20/277835120.db2.gz	XMUGMDCOPVKBFZ-RKDXNWHRSA-N	-2	0	291.325	0.000	20	30		CBEDRL
N#CCCCS(=O)(=O)N(CC(=O)[O-])CC(=O)[O-]	ZINC000274970150	303150785	/nfs/dbraw/zinc/15/07/85/303150785.db2.gz	KICQTBLLWJSPCV-UHFFFAOYSA-N	-2	0	264.259	-0.909	20	30		CBEDRL
C#CCO[N-]C(=O)C(F)(F)C(F)(F)C(=O)[N-]OCC#C	ZINC000812783273	582452891	/nfs/dbraw/zinc/45/28/91/582452891.db2.gz	GZIBDNHHJNFCDP-UHFFFAOYSA-N	-2	0	296.176	-0.381	20	30		CBEDRL
Cn1ncc2c1nc(N=NC1CN(C(=O)[O-])C1)[n-]c2=O	ZINC000831055341	582952436	/nfs/dbraw/zinc/95/24/36/582952436.db2.gz	SJVRLTLJHNATPY-UHFFFAOYSA-N	-2	0	277.244	-0.170	20	30		CBEDRL
C=CCS(=O)(=O)[N-]C(=O)c1cc(C(=O)[O-])no1	ZINC000833378287	583065140	/nfs/dbraw/zinc/06/51/40/583065140.db2.gz	LYHCZNGWXQKBBP-UHFFFAOYSA-N	-2	0	260.227	-0.382	20	30		CBEDRL
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CNC(=O)[O-]	ZINC000833413593	583067627	/nfs/dbraw/zinc/06/76/27/583067627.db2.gz	QKEYSVXGNVILNP-UHFFFAOYSA-N	-2	0	263.275	-0.750	20	30		CBEDRL
C[C@@H](NC(=O)[O-])C(=O)[N-]S(=O)(=O)CCCC#N	ZINC000833894506	583091665	/nfs/dbraw/zinc/09/16/65/583091665.db2.gz	ARZNXCBYVATGAT-ZCFIWIBFSA-N	-2	0	263.275	-0.608	20	30		CBEDRL
C=C[C@H](C)O[N-]C(=O)Cn1[n-]cc2c(=O)ncnc1-2	ZINC000846544651	583375633	/nfs/dbraw/zinc/37/56/33/583375633.db2.gz	IFXRDWTUPYGWKS-ZETCQYMHSA-N	-2	0	263.257	-0.307	20	30		CBEDRL
C#CCO[N-]C(=O)C(C)(C)OC(C)(C)C(=O)[N-]OCC#C	ZINC000855606032	583644377	/nfs/dbraw/zinc/64/43/77/583644377.db2.gz	FSNQAUUWTXHOFP-UHFFFAOYSA-N	-2	0	296.323	-0.078	20	30		CBEDRL
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H](C(=O)[O-])C1CC1	ZINC000863957641	583864099	/nfs/dbraw/zinc/86/40/99/583864099.db2.gz	RHEBVMKWVWFGJZ-QMMMGPOBSA-N	-2	0	274.298	-0.153	20	30		CBEDRL
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)CC1	ZINC000863957698	583864119	/nfs/dbraw/zinc/86/41/19/583864119.db2.gz	DWUIEGOSWOZYQH-UHFFFAOYSA-N	-2	0	286.309	-0.009	20	30		CBEDRL
N#Cc1cccc(CS(=O)(=O)[N-]C(=O)CNC(=O)[O-])c1	ZINC000739133151	600130764	/nfs/dbraw/zinc/13/07/64/600130764.db2.gz	DXGUDTIRQGMLJA-UHFFFAOYSA-N	-2	0	297.292	-0.228	20	30		CBEDRL
CN(CC(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1)C(=O)[O-]	ZINC000739624981	602621646	/nfs/dbraw/zinc/62/16/46/602621646.db2.gz	DGFHHJITPJMVOO-UHFFFAOYSA-N	-2	0	297.292	-0.027	20	30		CBEDRL
Cc1cc(NCCOP(=O)([O-])[O-])nc(C#N)n1	ZINC001157792196	815466825	/nfs/dbraw/zinc/46/68/25/815466825.db2.gz	WMZXBXZLFHBLHV-UHFFFAOYSA-N	-2	0	258.174	-0.400	20	30		CBEDRL
N#Cc1cncc(C(=O)NCCOP(=O)([O-])[O-])c1	ZINC001194112654	824059907	/nfs/dbraw/zinc/05/99/07/824059907.db2.gz	IPCOHWBQDDAKHX-UHFFFAOYSA-N	-2	0	271.169	-0.208	20	30		CBEDRL
N#CC1(COC(=O)[C@H](CC(=O)[O-])[C@@H](O)C(=O)[O-])CC1	ZINC001224948500	825252172	/nfs/dbraw/zinc/25/21/72/825252172.db2.gz	PQYZLGIXCPFTPL-HTRCEHHLSA-N	-2	0	271.225	-0.630	20	30		CBEDRL
N#Cc1ccc(OC(=O)[C@H](O)COP(=O)([O-])[O-])cc1	ZINC001225247753	825254223	/nfs/dbraw/zinc/25/42/23/825254223.db2.gz	VIZHYPFJJFMKHT-SECBINFHSA-N	-2	0	287.164	-0.066	20	30		CBEDRL
N#Cc1ccc(OC(=O)[C@H](O)COP(=O)([O-])[O-])cn1	ZINC001225503964	825258383	/nfs/dbraw/zinc/25/83/83/825258383.db2.gz	JCBJYEHHCZZKTB-MRVPVSSYSA-N	-2	0	288.152	-0.671	20	30		CBEDRL
N#Cc1ncccc1OC(=O)[C@H](O)COP(=O)([O-])[O-]	ZINC001225671996	825260622	/nfs/dbraw/zinc/26/06/22/825260622.db2.gz	MTIMOPGZFCCCNE-SSDOTTSWSA-N	-2	0	288.152	-0.671	20	30		CBEDRL
N#Cc1ccccc1S(=O)(=O)N(CC(=O)[O-])CC(=O)[O-]	ZINC000110969647	351800648	/nfs/dbraw/zinc/80/06/48/351800648.db2.gz	UAPUQSLVPSZUOQ-UHFFFAOYSA-N	-2	0	298.276	-0.282	20	30		CBEDRL
C=CCCS(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000274957823	352549208	/nfs/dbraw/zinc/54/92/08/352549208.db2.gz	UNVHIIKBJIIRMZ-ZCFIWIBFSA-N	-2	0	251.260	-0.590	20	30		CBEDRL
C=C(C)C[C@H](NC(=O)c1cnc([O-])n(C)c1=O)C(=O)[O-]	ZINC000630326646	356834925	/nfs/dbraw/zinc/83/49/25/356834925.db2.gz	ROZDVWMQWQZCAK-QMMMGPOBSA-N	-2	0	281.268	-0.365	20	30		CBEDRL
CC[C@@H](CCO)/N=C(/[O-])c1cnc([O-])n(C)c1=O	ZINC000330483250	220354280	/nfs/dbraw/zinc/35/42/80/220354280.db2.gz	ZCKPQDIWMVSZTF-ZETCQYMHSA-N	-2	0	255.274	-0.049	20	30		CBEDRL
C[C@H](C[C@H](C)O)/N=C(/[O-])c1cnc([O-])n(C)c1=O	ZINC000330795949	220364050	/nfs/dbraw/zinc/36/40/50/220364050.db2.gz	GPGUZDAHMJKQSS-RQJHMYQMSA-N	-2	0	255.274	-0.050	20	30		CBEDRL
N#CC1(CS(=O)(=O)N(CC(=O)[O-])CC(=O)[O-])CC1	ZINC000274934973	303142729	/nfs/dbraw/zinc/14/27/29/303142729.db2.gz	DZWDBQOSXALOAG-UHFFFAOYSA-N	-2	0	276.270	-0.909	20	30		CBEDRL
C#CCO[N-]C(=O)CNC(=O)c1cnc2ccccc2c1O	ZINC000812783105	582452908	/nfs/dbraw/zinc/45/29/08/582452908.db2.gz	YPUVREUWOBEYCX-UHFFFAOYSA-N	-2	0	299.286	-0.061	20	30		CBEDRL
CN(CC(=O)C(C#N)=C([O-])c1nccn1C)C(=O)[O-]	ZINC000828085496	582842019	/nfs/dbraw/zinc/84/20/19/582842019.db2.gz	DBPZIARKAYQJHE-SSDOTTSWSA-N	-2	0	264.241	-0.079	20	30		CBEDRL
N#Cc1ccc([O-])c(NC(=O)[C@H](CC(N)=O)NC(=O)[O-])c1	ZINC000833976985	583097919	/nfs/dbraw/zinc/09/79/19/583097919.db2.gz	KAWREIVWXUMBFE-QMMMGPOBSA-N	-2	0	292.251	-0.286	20	30		CBEDRL
C#CCCS(=O)(=O)[N-]C(=O)[C@@H](C(=O)[O-])C1CC1	ZINC000863959935	583864746	/nfs/dbraw/zinc/86/47/46/583864746.db2.gz	FGVNGVLVOTZNPS-QMMMGPOBSA-N	-2	0	259.283	-0.434	20	30		CBEDRL
C#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	ZINC000863959733	583864749	/nfs/dbraw/zinc/86/47/49/583864749.db2.gz	ARQFUMSDHQFXOB-UHFFFAOYSA-N	-2	0	271.294	-0.123	20	30		CBEDRL
CC#CCS(=O)(=O)[N-]C(=O)[C@H](C(=O)[O-])C(C)C	ZINC000863959788	583864754	/nfs/dbraw/zinc/86/47/54/583864754.db2.gz	CFFJEABMZCBKBZ-MRVPVSSYSA-N	-2	0	261.299	-0.188	20	30		CBEDRL
CNC(=O)C(C#N)=C([O-])c1csc(CNC(=O)[O-])n1	ZINC000739740624	602727968	/nfs/dbraw/zinc/72/79/68/602727968.db2.gz	ADQVZXLVSMTONR-RXMQYKEDSA-N	-2	0	282.281	-0.021	20	30		CBEDRL
N#CCCCOC(=O)[C@H](CC(=O)[O-])[C@@H](O)C(=O)[O-]	ZINC001205648136	824381056	/nfs/dbraw/zinc/38/10/56/824381056.db2.gz	JGSDKTJRYZRQFA-HTRCEHHLSA-N	-2	0	259.214	-0.630	20	30		CBEDRL
C=CCOC[C@H](CS(=O)(=O)[O-])OCc1nnn[n-]1	ZINC001223027789	825224941	/nfs/dbraw/zinc/22/49/41/825224941.db2.gz	SPOJDGVHODWGAU-SSDOTTSWSA-N	-2	0	278.290	-0.825	20	30		CBEDRL
O=C([O-])C[C@H](C(=O)OCC#CC1CC1)[C@H](O)C(=O)[O-]	ZINC001224850811	825249881	/nfs/dbraw/zinc/24/98/81/825249881.db2.gz	RHLZDFWGQSHMTD-WPRPVWTQSA-N	-2	0	270.237	-0.521	20	30		CBEDRL
C=CCOC[C@H](CS(=O)(=O)[O-])Oc1nncc(=O)[n-]1	ZINC001226168316	825272267	/nfs/dbraw/zinc/27/22/67/825272267.db2.gz	UEIAFMOEEHRDJE-SSDOTTSWSA-N	-2	0	291.285	-0.585	20	30		CBEDRL
N#Cc1cncc(OC(=O)[C@H](CC(=O)[O-])[C@@H](O)C(=O)[O-])c1	ZINC001226686001	825286403	/nfs/dbraw/zinc/28/64/03/825286403.db2.gz	JYNQQNVLYTVJFV-PSASIEDQSA-N	-2	0	294.219	-0.605	20	30		CBEDRL
N#Cc1ccc(=O)[n-]c1OC(=O)[C@H](O)CC(=O)[O-]	ZINC001228898005	825324538	/nfs/dbraw/zinc/32/45/38/825324538.db2.gz	APXWCJLUZYJQNQ-ZCFIWIBFSA-N	-2	0	252.182	-0.600	20	30		CBEDRL
C=CCOC[C@H](CS(=O)(=O)[O-])Oc1ncnc(=O)[n-]1	ZINC001229607287	825335178	/nfs/dbraw/zinc/33/51/78/825335178.db2.gz	QCWOWDIRSOVOBX-SSDOTTSWSA-N	-2	0	291.285	-0.585	20	30		CBEDRL
Cc1cc(N=Nc2c([O-])[nH]c(=O)[nH]c2=O)nc(C)n1	ZINC001343846928	889972995	/nfs/dbraw/zinc/97/29/95/889972995.db2.gz	KHJDSVSRHDIKTL-UHFFFAOYSA-N	-2	0	262.229	-0.773	20	30		CBEDRL
CC(C)OCCO[N-]C(=O)Cn1cc(C#N)c(=O)[n-]c1=O	ZINC001556738303	924084136	/nfs/dbraw/zinc/08/41/36/924084136.db2.gz	DHBVRFAUZCLIQV-UHFFFAOYSA-N	-2	0	296.283	-0.707	20	30		CBEDRL
CC[C@H](CCO)/N=C(/[O-])c1cnc([O-])n(C)c1=O	ZINC000330483249	220354200	/nfs/dbraw/zinc/35/42/00/220354200.db2.gz	ZCKPQDIWMVSZTF-SSDOTTSWSA-N	-2	0	255.274	-0.049	20	30		CBEDRL
C[C@@H](CCO)C/N=C(/[O-])c1cnc([O-])n(C)c1=O	ZINC000330494728	220355181	/nfs/dbraw/zinc/35/51/81/220355181.db2.gz	POLFMFTZFUDRJX-ZETCQYMHSA-N	-2	0	255.274	-0.191	20	30		CBEDRL
CCNC(=O)[C@@H](C)/N=C(/[O-])c1cnc([O-])n(C)c1=O	ZINC000331241719	220375065	/nfs/dbraw/zinc/37/50/65/220375065.db2.gz	NIHJWKPQSCPXAT-ZCFIWIBFSA-N	-2	0	268.273	-0.685	20	30		CBEDRL
C=C(C)CS(=O)(=O)N1CC[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C1	ZINC000650417494	419958099	/nfs/dbraw/zinc/95/80/99/419958099.db2.gz	JNLOHVFMAIQORN-RKDXNWHRSA-N	-2	0	291.325	0.000	20	30		CBEDRL
C=CCCS(=O)(=O)N1CC[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C1	ZINC000275188168	277835355	/nfs/dbraw/zinc/83/53/55/277835355.db2.gz	XMUGMDCOPVKBFZ-IUCAKERBSA-N	-2	0	291.325	0.000	20	30		CBEDRL
N#CCCCCS(=O)(=O)N(CC(=O)[O-])CC(=O)[O-]	ZINC000275026278	303149749	/nfs/dbraw/zinc/14/97/49/303149749.db2.gz	SRSTZWWNZRNRSS-UHFFFAOYSA-N	-2	0	278.286	-0.519	20	30		CBEDRL
C[C@@](CNS(=O)(=O)CCCC#N)(CC(=O)[O-])C(=O)[O-]	ZINC000548595555	334163233	/nfs/dbraw/zinc/16/32/33/334163233.db2.gz	WHHGMMOCGBYTHI-JTQLQIEISA-N	-2	0	292.313	-0.225	20	30		CBEDRL
N#Cc1cccc(S(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-])c1	ZINC000093091699	334443206	/nfs/dbraw/zinc/44/32/06/334443206.db2.gz	NDPMMOQBQCGLCY-SECBINFHSA-N	-2	0	298.276	-0.236	20	30		CBEDRL
N#Cc1nc(NC(=O)C[C@@H]2CCOC2)[n-]c1-c1nn[nH]n1	ZINC000737705986	582247849	/nfs/dbraw/zinc/24/78/49/582247849.db2.gz	SDIJOFHCAKGKCL-LURJTMIESA-N	-2	0	288.271	-0.173	20	30		CBEDRL
C[C@@](C#N)(CC(=O)[O-])C(=O)OCc1n[nH]c(=O)[n-]1	ZINC000819873429	582544488	/nfs/dbraw/zinc/54/44/88/582544488.db2.gz	BHFQQONFVCHTJV-VIFPVBQESA-N	-2	0	254.202	-0.442	20	30		CBEDRL
N#Cc1nc(NC(=O)[C@@H]2CN(C(=O)[O-])CCO2)[n-]c1C#N	ZINC000831161693	582960978	/nfs/dbraw/zinc/96/09/78/582960978.db2.gz	JCHLYDIMCJJMLY-QMMMGPOBSA-N	-2	0	290.239	-0.530	20	30		CBEDRL
N#Cc1nc(NC(=O)[C@H]2CN(C(=O)[O-])CCO2)[n-]c1C#N	ZINC000831161692	582961096	/nfs/dbraw/zinc/96/10/96/582961096.db2.gz	JCHLYDIMCJJMLY-MRVPVSSYSA-N	-2	0	290.239	-0.530	20	30		CBEDRL
C=CCS(=O)(=O)[N-]C(=O)[C@H](NC(=O)[O-])C(C)C	ZINC000833378648	583065425	/nfs/dbraw/zinc/06/54/25/583065425.db2.gz	RZMCZPGYUCZCPQ-SSDOTTSWSA-N	-2	0	264.303	-0.089	20	30		CBEDRL
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(=O)[O-]	ZINC000833413867	583067678	/nfs/dbraw/zinc/06/76/78/583067678.db2.gz	VNRHXPYQMIWBOK-BQBZGAKWSA-N	-2	0	274.298	-0.297	20	30		CBEDRL
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(=O)[O-]	ZINC000833965285	583097356	/nfs/dbraw/zinc/09/73/56/583097356.db2.gz	HHLODJMYVLTBDX-QMMMGPOBSA-N	-2	0	289.313	-0.121	20	30		CBEDRL
CC#CCS(=O)(=O)[N-]C(=O)[C@@H](C(=O)[O-])C(C)C	ZINC000863959789	583864805	/nfs/dbraw/zinc/86/48/05/583864805.db2.gz	CFFJEABMZCBKBZ-QMMMGPOBSA-N	-2	0	261.299	-0.188	20	30		CBEDRL
CC1(C)C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCC#N	ZINC000863960837	583865037	/nfs/dbraw/zinc/86/50/37/583865037.db2.gz	BABCBHCEMYRIJS-JTQLQIEISA-N	-2	0	274.298	-0.153	20	30		CBEDRL
C=C1[C@H](C(=O)[N-]OCCOC)[C@H]1C(=O)[N-]OCCOC	ZINC000900954527	584835077	/nfs/dbraw/zinc/83/50/77/584835077.db2.gz	ITPYWBWIYRVJDJ-UWVGGRQHSA-N	-2	0	288.300	-0.823	20	30		CBEDRL
C=C1[C@H](C(=O)[N-]OCCOC)[C@@H]1C(=O)[N-]OCCOC	ZINC000900954522	584835131	/nfs/dbraw/zinc/83/51/31/584835131.db2.gz	ITPYWBWIYRVJDJ-AOOOYVTPSA-N	-2	0	288.300	-0.823	20	30		CBEDRL
C=C(C)CO[N-]C(=O)Cn1cc(C#N)c(=O)[n-]c1=O	ZINC001144639664	814777904	/nfs/dbraw/zinc/77/79/04/814777904.db2.gz	ABSCKBRBSKLWJE-UHFFFAOYSA-N	-2	0	264.241	-0.556	20	30		CBEDRL
N#C[C@@H](Nc1ccc(P(=O)([O-])[O-])cc1)C(N)=O	ZINC001170541632	820303636	/nfs/dbraw/zinc/30/36/36/820303636.db2.gz	BPLXKMXSUOKUOF-MRVPVSSYSA-N	-2	0	255.170	-0.721	20	30		CBEDRL
N#C[C@@H](NC(=O)c1ccccc1OP(=O)([O-])[O-])C(N)=O	ZINC001189899921	823786743	/nfs/dbraw/zinc/78/67/43/823786743.db2.gz	XZKGYUJRCLOTSU-SSDOTTSWSA-N	-2	0	299.179	-0.735	20	30		CBEDRL
N#Cc1cccnc1C(=O)NCCOP(=O)([O-])[O-]	ZINC001196561399	824166974	/nfs/dbraw/zinc/16/69/74/824166974.db2.gz	RHZBBOBAVFIHCY-UHFFFAOYSA-N	-2	0	271.169	-0.208	20	30		CBEDRL
N#CCCCCOC(=O)[C@H](CC(=O)[O-])[C@@H](O)C(=O)[O-]	ZINC001205673341	824381310	/nfs/dbraw/zinc/38/13/10/824381310.db2.gz	UDNMHBMUKGLKRU-VXNVDRBHSA-N	-2	0	273.241	-0.240	20	30		CBEDRL
C=CCOC[C@H](CS(=O)(=O)[O-])OCC(=O)[O-]	ZINC001225023509	825253341	/nfs/dbraw/zinc/25/33/41/825253341.db2.gz	DYXUDADUCGQJAJ-SSDOTTSWSA-N	-2	0	254.260	-0.453	20	30		CBEDRL
N#Cc1cncc(OC(=O)[C@H](O)COP(=O)([O-])[O-])c1	ZINC001226687774	825286216	/nfs/dbraw/zinc/28/62/16/825286216.db2.gz	IRYRVYNEBFMLHG-MRVPVSSYSA-N	-2	0	288.152	-0.671	20	30		CBEDRL
N#Cc1cncc(OC(=O)[C@H](CC(=O)[O-])[C@H](O)C(=O)[O-])c1	ZINC001226686002	825286470	/nfs/dbraw/zinc/28/64/70/825286470.db2.gz	JYNQQNVLYTVJFV-SCZZXKLOSA-N	-2	0	294.219	-0.605	20	30		CBEDRL
N#Cc1ccc(=O)[n-]c1OC(=O)[C@H](O)CCC(=O)[O-]	ZINC001228898555	825325279	/nfs/dbraw/zinc/32/52/79/825325279.db2.gz	JNUFJTKWQLKWQR-SSDOTTSWSA-N	-2	0	266.209	-0.210	20	30		CBEDRL
CO[N-]C(=O)CNC(=O)c1cc(C#N)c(SC)[n-]c1=O	ZINC001536984600	923228766	/nfs/dbraw/zinc/22/87/66/923228766.db2.gz	DMVDBKPJQHTOLS-UHFFFAOYSA-N	-2	0	296.308	-0.212	20	30		CBEDRL
C=C(C)CS(=O)(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000577876199	374345092	/nfs/dbraw/zinc/34/50/92/374345092.db2.gz	PEUXRGBJGFSZME-ZETCQYMHSA-N	-2	0	265.287	-0.200	20	30		CBEDRL
CSC[C@@](C)(O)C/N=C(/[O-])c1cnc([O-])n(C)c1=O	ZINC000331245023	220374484	/nfs/dbraw/zinc/37/44/84/220374484.db2.gz	PCJMPTSWXJDRPX-NSHDSACASA-N	-2	0	287.341	-0.096	20	30		CBEDRL
CC(C)NC(=O)C/N=C(/[O-])c1cnc([O-])n(C)c1=O	ZINC000331223302	220374781	/nfs/dbraw/zinc/37/47/81/220374781.db2.gz	DBHBBYUESBEXLE-UHFFFAOYSA-N	-2	0	268.273	-0.685	20	30		CBEDRL
COC(=O)[C@@H](C)/N=C(/[O-])c1cnc([O-])n(C)c1=O	ZINC000330997760	220368216	/nfs/dbraw/zinc/36/82/16/220368216.db2.gz	DFFHHGMTRUKORH-RXMQYKEDSA-N	-2	0	255.230	-0.648	20	30		CBEDRL
C=CCCS(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000681562704	545049465	/nfs/dbraw/zinc/04/94/65/545049465.db2.gz	BUFOEXSJWXVEEC-SSDOTTSWSA-N	-2	0	265.287	-0.200	20	30		CBEDRL
N#CCC1(CS(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-])CC1	ZINC000575320750	335093174	/nfs/dbraw/zinc/09/31/74/335093174.db2.gz	GPTIXAJCVFWGKJ-SSDOTTSWSA-N	-2	0	290.297	-0.472	20	30		CBEDRL
CC[C@H](NN=Cc1cn(CC(=O)[O-])nn1)C(=O)[O-]	ZINC000793056532	582396897	/nfs/dbraw/zinc/39/68/97/582396897.db2.gz	VHGMWQOATDUZFN-ZETCQYMHSA-N	-2	0	255.234	-0.851	20	30		CBEDRL
O=C([O-])c1cc(C=Nn2c(=O)[n-][nH]c2=O)ccc1O	ZINC000814232424	582456315	/nfs/dbraw/zinc/45/63/15/582456315.db2.gz	VSQYMQQAEUMWGB-UHFFFAOYSA-N	-2	0	264.197	-0.025	20	30		CBEDRL
Cn1ccnc1C([O-])=C(C#N)C(=O)COCCNC(=O)[O-]	ZINC000831030482	582950886	/nfs/dbraw/zinc/95/08/86/582950886.db2.gz	AOQDNXAUOMDITR-QMMMGPOBSA-N	-2	0	294.267	-0.404	20	30		CBEDRL
C=CCS(=O)(=O)[N-]C(=O)CCSCC(=O)[O-]	ZINC000833378574	583065356	/nfs/dbraw/zinc/06/53/56/583065356.db2.gz	PYERXJJESYTUQK-UHFFFAOYSA-N	-2	0	267.328	-0.174	20	30		CBEDRL
C=CCS(=O)(=O)[N-]C(=O)[C@@H](NC(=O)[O-])C(C)C	ZINC000833378654	583065542	/nfs/dbraw/zinc/06/55/42/583065542.db2.gz	RZMCZPGYUCZCPQ-ZETCQYMHSA-N	-2	0	264.303	-0.089	20	30		CBEDRL
C#CCCS(=O)(=O)[N-]C(=O)CSCC(=O)[O-]	ZINC000863959785	583864750	/nfs/dbraw/zinc/86/47/50/583864750.db2.gz	BZJZRXTZRSHASR-UHFFFAOYSA-N	-2	0	265.312	-0.727	20	30		CBEDRL
Cc1ccc(C#N)cc1S(=O)(=O)[N-]C(=O)CNC(=O)[O-]	ZINC000738500871	600567124	/nfs/dbraw/zinc/56/71/24/600567124.db2.gz	HPMWTQXTGODROQ-UHFFFAOYSA-N	-2	0	297.292	-0.061	20	30		CBEDRL
C=CCS(=O)(=O)[N-]C(=O)Cc1c(C)nc(C)[nH]c1=O	ZINC001324833061	804200753	/nfs/dbraw/zinc/20/07/53/804200753.db2.gz	TZXPUDLIICFHEO-UHFFFAOYSA-N	-2	0	285.325	-0.026	20	30		CBEDRL
N#Cc1cnc(Cl)nc1NCCOP(=O)([O-])[O-]	ZINC001157787572	815466924	/nfs/dbraw/zinc/46/69/24/815466924.db2.gz	NCWUCCJIELCHJO-UHFFFAOYSA-N	-2	0	278.592	-0.055	20	30		CBEDRL
N#CCCCCOC(=O)[C@@H](CC(=O)[O-])[C@@H](O)C(=O)[O-]	ZINC001205673339	824380244	/nfs/dbraw/zinc/38/02/44/824380244.db2.gz	UDNMHBMUKGLKRU-IONNQARKSA-N	-2	0	273.241	-0.240	20	30		CBEDRL
C=CCOC[C@@H](CS(=O)(=O)[O-])OCc1nnn[n-]1	ZINC001223027790	825225564	/nfs/dbraw/zinc/22/55/64/825225564.db2.gz	SPOJDGVHODWGAU-ZETCQYMHSA-N	-2	0	278.290	-0.825	20	30		CBEDRL
N#Cc1cccnc1OC(=O)[C@H](O)COP(=O)([O-])[O-]	ZINC001225407024	825255951	/nfs/dbraw/zinc/25/59/51/825255951.db2.gz	HVZVEHDEESYULR-SSDOTTSWSA-N	-2	0	288.152	-0.671	20	30		CBEDRL
N#Cc1ncccc1OC(=O)[C@H](CC(=O)[O-])[C@H](O)C(=O)[O-]	ZINC001225673730	825261286	/nfs/dbraw/zinc/26/12/86/825261286.db2.gz	YZQMLLSJCLVCKD-LDWIPMOCSA-N	-2	0	294.219	-0.605	20	30		CBEDRL
C=CCCS(=O)(=O)N1CC[C@H](C(=O)[O-])[C@H](C(=O)[O-])C1	ZINC000275188165	277835291	/nfs/dbraw/zinc/83/52/91/277835291.db2.gz	XMUGMDCOPVKBFZ-DTWKUNHWSA-N	-2	0	291.325	0.000	20	30		CBEDRL
N#CC1(CS(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC1	ZINC000274894949	303144169	/nfs/dbraw/zinc/14/41/69/303144169.db2.gz	GTMGDGKNQBXPGB-LURJTMIESA-N	-2	0	276.270	-0.863	20	30		CBEDRL
C=CCCS(=O)(=O)NC[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000274965199	330108616	/nfs/dbraw/zinc/10/86/16/330108616.db2.gz	JVGCAESQKIABID-ZETCQYMHSA-N	-2	0	265.287	-0.343	20	30		CBEDRL
N#Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc1	ZINC000093091700	334443172	/nfs/dbraw/zinc/44/31/72/334443172.db2.gz	JIOFITJJWBGMKE-VIFPVBQESA-N	-2	0	298.276	-0.236	20	30		CBEDRL
N#Cc1nc(NC(=O)C[C@H]2CCOC2)[n-]c1-c1nn[nH]n1	ZINC000737705987	582247860	/nfs/dbraw/zinc/24/78/60/582247860.db2.gz	SDIJOFHCAKGKCL-ZCFIWIBFSA-N	-2	0	288.271	-0.173	20	30		CBEDRL
C[C@](C#N)(CC(=O)[O-])C(=O)NCc1n[nH]c(=O)[n-]1	ZINC000819847329	582544206	/nfs/dbraw/zinc/54/42/06/582544206.db2.gz	LDVGNBDIRYMJGH-SECBINFHSA-N	-2	0	253.218	-0.869	20	30		CBEDRL
C[C@@](C#N)(CC(=O)[O-])C(=O)NCc1n[nH]c(=O)[n-]1	ZINC000819847335	582544220	/nfs/dbraw/zinc/54/42/20/582544220.db2.gz	LDVGNBDIRYMJGH-VIFPVBQESA-N	-2	0	253.218	-0.869	20	30		CBEDRL
N#CCCCS(=O)(=O)[N-]C(=O)[C@H](C(=O)[O-])C1CC1	ZINC000863957640	583864130	/nfs/dbraw/zinc/86/41/30/583864130.db2.gz	RHEBVMKWVWFGJZ-MRVPVSSYSA-N	-2	0	274.298	-0.153	20	30		CBEDRL
N#CC1(CS(=O)(=O)[N-]C(=O)COCC(=O)[O-])CCC1	ZINC000863958943	583864514	/nfs/dbraw/zinc/86/45/14/583864514.db2.gz	OITPELBUGFFHAQ-UHFFFAOYSA-N	-2	0	290.297	-0.773	20	30		CBEDRL
C#CCCS(=O)(=O)[N-]C(=O)[C@@]1(C(=O)[O-])CC1(C)C	ZINC000863960463	583864751	/nfs/dbraw/zinc/86/47/51/583864751.db2.gz	QMPFIYGQWUMICN-LLVKDONJSA-N	-2	0	273.310	-0.043	20	30		CBEDRL
C#CCCS(=O)(=O)[N-]C(=O)[C@H](C(=O)[O-])C(C)C	ZINC000863960476	583865022	/nfs/dbraw/zinc/86/50/22/583865022.db2.gz	QWLWXIPKIMHJRY-MRVPVSSYSA-N	-2	0	261.299	-0.188	20	30		CBEDRL
CN(CC(=O)[N-]S(=O)(=O)c1cccc(C#N)c1)C(=O)[O-]	ZINC000739625533	602622326	/nfs/dbraw/zinc/62/23/26/602622326.db2.gz	OXQQGRMDYADBFT-UHFFFAOYSA-N	-2	0	297.292	-0.027	20	30		CBEDRL
N#CCS(=O)(=O)[N-]c1ccc(C(=O)NCC(=O)[O-])cc1	ZINC000096470065	790377694	/nfs/dbraw/zinc/37/76/94/790377694.db2.gz	JEDPRDPBQCPVHJ-UHFFFAOYSA-N	-2	0	297.292	-0.234	20	30		CBEDRL
N#CCCCCOC(=O)[C@@H](CC(=O)[O-])[C@H](O)C(=O)[O-]	ZINC001205673338	824380982	/nfs/dbraw/zinc/38/09/82/824380982.db2.gz	UDNMHBMUKGLKRU-CBAPKCEASA-N	-2	0	273.241	-0.240	20	30		CBEDRL
N#Cc1cccnc1OC(=O)[C@H](CC(=O)[O-])[C@@H](O)C(=O)[O-]	ZINC001225407566	825256253	/nfs/dbraw/zinc/25/62/53/825256253.db2.gz	OQRSQAMFLGTZGF-VXNVDRBHSA-N	-2	0	294.219	-0.605	20	30		CBEDRL
C#Cc1ccc(OC(=O)[C@H](O)COP(=O)([O-])[O-])nc1	ZINC001233964874	825443377	/nfs/dbraw/zinc/44/33/77/825443377.db2.gz	AOPUDJVGGFOWRY-MRVPVSSYSA-N	-2	0	287.164	-0.562	20	30		CBEDRL
O=C(CSc1n[nH]c(=O)[n-]1)N[C@@H]1CCCN(O)C1=O	ZINC001261550080	826538053	/nfs/dbraw/zinc/53/80/53/826538053.db2.gz	NSMIMCIHCNSOGZ-RXMQYKEDSA-N	-2	0	287.301	-0.901	20	30		CBEDRL
N#Cc1cnc(C(=O)[N-]n2c(=O)[n-][nH]c2=O)c(Cl)c1	ZINC001362798819	893043369	/nfs/dbraw/zinc/04/33/69/893043369.db2.gz	XPXKYUCINHEAOL-UHFFFAOYSA-N	-2	0	280.631	-0.007	20	30		CBEDRL
C=CCCS(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000274957818	192856416	/nfs/dbraw/zinc/85/64/16/192856416.db2.gz	UNVHIIKBJIIRMZ-LURJTMIESA-N	-2	0	251.260	-0.590	20	30		CBEDRL
CCN(C)C(=O)[C@H](C)/N=C(/[O-])c1cnc([O-])n(C)c1=O	ZINC000331052178	284310723	/nfs/dbraw/zinc/31/07/23/284310723.db2.gz	JCTKJXYNLJCZRO-ZETCQYMHSA-N	-2	0	282.300	-0.343	20	30		CBEDRL
CCN(C)C(=O)C/N=C(/[O-])c1cnc([O-])n(C)c1=O	ZINC000331147134	220373297	/nfs/dbraw/zinc/37/32/97/220373297.db2.gz	ZPVWOCGTZWWPEQ-UHFFFAOYSA-N	-2	0	268.273	-0.731	20	30		CBEDRL
CCNC(=O)[C@H](C)/N=C(/[O-])c1cnc([O-])n(C)c1=O	ZINC000331241718	220374051	/nfs/dbraw/zinc/37/40/51/220374051.db2.gz	NIHJWKPQSCPXAT-LURJTMIESA-N	-2	0	268.273	-0.685	20	30		CBEDRL
C=C(C)CS(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000650392910	419956231	/nfs/dbraw/zinc/95/62/31/419956231.db2.gz	PEUXRGBJGFSZME-SSDOTTSWSA-N	-2	0	265.287	-0.200	20	30		CBEDRL
C=C(C)CS(=O)(=O)N1CC[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C1	ZINC000650417493	419957663	/nfs/dbraw/zinc/95/76/63/419957663.db2.gz	JNLOHVFMAIQORN-IUCAKERBSA-N	-2	0	291.325	0.000	20	30		CBEDRL
C=CCCS(=O)(=O)NC[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000274965197	330108353	/nfs/dbraw/zinc/10/83/53/330108353.db2.gz	JVGCAESQKIABID-SSDOTTSWSA-N	-2	0	265.287	-0.343	20	30		CBEDRL
C=CCOCC(=O)[N-]S(=O)(=O)[C@@H]1CCN(C(=O)[O-])C1	ZINC000823516469	582671928	/nfs/dbraw/zinc/67/19/28/582671928.db2.gz	LURAQQUYTDJJHC-MRVPVSSYSA-N	-2	0	292.313	-0.613	20	30		CBEDRL
Cn1cc(C#N)cc1C(=O)[N-]S(=O)(=O)CCCC(=O)[O-]	ZINC000833040457	583052345	/nfs/dbraw/zinc/05/23/45/583052345.db2.gz	IQMNKLVXFWIEGA-UHFFFAOYSA-N	-2	0	299.308	-0.179	20	30		CBEDRL
C#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	ZINC000863960552	583865064	/nfs/dbraw/zinc/86/50/64/583865064.db2.gz	UJQWMFNFYTUJKF-UHFFFAOYSA-N	-2	0	259.283	-0.289	20	30		CBEDRL
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	ZINC000863962194	583865253	/nfs/dbraw/zinc/86/52/53/583865253.db2.gz	VXKPVHCUVFKIMR-JGVFFNPUSA-N	-2	0	274.298	-0.153	20	30		CBEDRL
C=C1[C@@H](C(=O)[N-]OCCOC)[C@@H]1C(=O)[N-]OCCOC	ZINC000900954525	584835093	/nfs/dbraw/zinc/83/50/93/584835093.db2.gz	ITPYWBWIYRVJDJ-NXEZZACHSA-N	-2	0	288.300	-0.823	20	30		CBEDRL
N#Cc1cccc(OCC(=O)[N-]S(=O)(=O)CC(=O)[O-])c1	ZINC000739134041	600178626	/nfs/dbraw/zinc/17/86/26/600178626.db2.gz	SZRZUOZYHSDWAM-UHFFFAOYSA-N	-2	0	298.276	-0.532	20	30		CBEDRL
O=C(C#Cc1cccnc1)NCCOP(=O)([O-])[O-]	ZINC001177781642	820539137	/nfs/dbraw/zinc/53/91/37/820539137.db2.gz	XRYBTTROYYIEOD-UHFFFAOYSA-N	-2	0	270.181	-0.341	20	30		CBEDRL
C[Si](C)(C)C#CCOC(=O)[C@H](O)COP(=O)([O-])[O-]	ZINC001224617161	825244671	/nfs/dbraw/zinc/24/46/71/825244671.db2.gz	FUZHVSCTZYJCQJ-MRVPVSSYSA-N	-2	0	296.288	-0.119	20	30		CBEDRL
Cc1cc(=O)c(C#N)c(OC(=O)[C@@H](O)CC(=O)[O-])[n-]1	ZINC001225468746	825257862	/nfs/dbraw/zinc/25/78/62/825257862.db2.gz	DCZPROBAQMOHIQ-QMMMGPOBSA-N	-2	0	266.209	-0.292	20	30		CBEDRL
Cc1cc(=O)[n-]c(OC(=O)[C@@H](O)CC(=O)[O-])c1C#N	ZINC001226221981	825274511	/nfs/dbraw/zinc/27/45/11/825274511.db2.gz	QTNHSRMMGOEVEG-ZETCQYMHSA-N	-2	0	266.209	-0.292	20	30		CBEDRL
C=CCOC[C@@H](CS(=O)(=O)[O-])Oc1n[nH]c(=O)[n-]1	ZINC001231307755	825404490	/nfs/dbraw/zinc/40/44/90/825404490.db2.gz	JJRQDNCAZDHFDV-LURJTMIESA-N	-2	0	279.274	-0.652	20	30		CBEDRL
Cc1cc(C(=O)[N-]n2c(=O)[n-][nH]c2=O)ncc1C#N	ZINC001556825343	924086910	/nfs/dbraw/zinc/08/69/10/924086910.db2.gz	VGQJYOVHKRHCBW-UHFFFAOYSA-N	-2	0	260.213	-0.352	20	30		CBEDRL
N#Cc1cccc(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c1	ZINC000093091698	372775823	/nfs/dbraw/zinc/77/58/23/372775823.db2.gz	NDPMMOQBQCGLCY-VIFPVBQESA-N	-2	0	298.276	-0.236	20	30		CBEDRL
C=CCCCS(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000291874371	220310354	/nfs/dbraw/zinc/31/03/54/220310354.db2.gz	LVCJCFHEDYLGDO-SSDOTTSWSA-N	-2	0	265.287	-0.200	20	30		CBEDRL
CNC(=O)C(C)(C)C/N=C(/[O-])c1cnc([O-])n(C)c1=O	ZINC000331305353	220376363	/nfs/dbraw/zinc/37/63/63/220376363.db2.gz	DOPNCUOZALKRAI-UHFFFAOYSA-N	-2	0	282.300	-0.437	20	30		CBEDRL
C[C@@H](NC(=O)[O-])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	ZINC000833894643	583091635	/nfs/dbraw/zinc/09/16/35/583091635.db2.gz	DHLUCYXBKODOKM-ZCFIWIBFSA-N	-2	0	277.302	-0.362	20	30		CBEDRL
Cc1[nH]c(C=Nn2c(=O)[n-][nH]c2=O)cc1C(=O)[O-]	ZINC000814231216	582456193	/nfs/dbraw/zinc/45/61/93/582456193.db2.gz	QKEIJXHHIBWTGF-UHFFFAOYSA-N	-2	0	251.202	-0.094	20	30		CBEDRL
C[C@](C#N)(CC(=O)[O-])C(=O)NCCCc1n[nH]c(=O)[n-]1	ZINC000819834928	582543571	/nfs/dbraw/zinc/54/35/71/582543571.db2.gz	QXVWRQKQZPQBMC-LLVKDONJSA-N	-2	0	281.272	-0.436	20	30		CBEDRL
N#CCCCS(=O)(=O)[N-]C(=O)CCCNC(=O)[O-]	ZINC000833760343	583082155	/nfs/dbraw/zinc/08/21/55/583082155.db2.gz	OCRZVLITQGHAFP-UHFFFAOYSA-N	-2	0	277.302	-0.216	20	30		CBEDRL
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(=O)[O-]	ZINC000833760416	583082168	/nfs/dbraw/zinc/08/21/68/583082168.db2.gz	RELKEJJUDGMWJO-BQBZGAKWSA-N	-2	0	260.271	-0.543	20	30		CBEDRL
N#Cc1ccc([O-])c(NC(=O)CNC(=O)CNC(=O)[O-])c1	ZINC000833977932	583097899	/nfs/dbraw/zinc/09/78/99/583097899.db2.gz	VPEHANHNLROHLN-UHFFFAOYSA-N	-2	0	292.251	-0.414	20	30		CBEDRL
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H](C(=O)[O-])C2CC2)CC1	ZINC000863957741	583864070	/nfs/dbraw/zinc/86/40/70/583864070.db2.gz	FZDWVOTXNPQLDV-MRVPVSSYSA-N	-2	0	286.309	-0.153	20	30		CBEDRL
N#CC1(CS(=O)(=O)[N-]C(=O)CCC(=O)[O-])CC1	ZINC000863958234	583864312	/nfs/dbraw/zinc/86/43/12/583864312.db2.gz	QHZBUXFDKDAFRE-UHFFFAOYSA-N	-2	0	260.271	-0.399	20	30		CBEDRL
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	ZINC000863958408	583864342	/nfs/dbraw/zinc/86/43/42/583864342.db2.gz	XRBNKYAQBVKNBZ-UHFFFAOYSA-N	-2	0	274.298	-0.153	20	30		CBEDRL
N#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	ZINC000863961052	583865043	/nfs/dbraw/zinc/86/50/43/583865043.db2.gz	FOWLRAXWRDGCAD-UHFFFAOYSA-N	-2	0	260.271	-0.399	20	30		CBEDRL
O=C(C#Cc1ccccn1)NCCOP(=O)([O-])[O-]	ZINC001177806141	820540643	/nfs/dbraw/zinc/54/06/43/820540643.db2.gz	WCFIYYOZRKEXLJ-UHFFFAOYSA-N	-2	0	270.181	-0.341	20	30		CBEDRL
N#Cc1cc(C(=O)NCS(=O)(=O)[O-])ccc1[O-]	ZINC001193514196	824031806	/nfs/dbraw/zinc/03/18/06/824031806.db2.gz	DDVZJMXDADXSME-UHFFFAOYSA-N	-2	0	256.239	-0.161	20	30		CBEDRL
O=C(OCC#CC1CC1)[C@H](O)COP(=O)([O-])[O-]	ZINC001224850645	825249556	/nfs/dbraw/zinc/24/95/56/825249556.db2.gz	OXXODXVXDPOHIH-MRVPVSSYSA-N	-2	0	264.170	-0.587	20	30		CBEDRL
N#Cc1cccc(OC(=O)[C@H](O)COP(=O)([O-])[O-])c1	ZINC001225225899	825255319	/nfs/dbraw/zinc/25/53/19/825255319.db2.gz	XGVGEPGORWGJOP-SECBINFHSA-N	-2	0	287.164	-0.066	20	30		CBEDRL
N#Cc1ccc(OC(=O)[C@H](CC(=O)[O-])[C@H](O)C(=O)[O-])cn1	ZINC001225500336	825257267	/nfs/dbraw/zinc/25/72/67/825257267.db2.gz	UOBUQHMZFMKEJV-SCZZXKLOSA-N	-2	0	294.219	-0.605	20	30		CBEDRL
Cc1cc(=O)c(C#N)c(OC(=O)[C@H](O)CC(=O)[O-])[n-]1	ZINC001225468740	825258220	/nfs/dbraw/zinc/25/82/20/825258220.db2.gz	DCZPROBAQMOHIQ-MRVPVSSYSA-N	-2	0	266.209	-0.292	20	30		CBEDRL
C=C[C@@H](Oc1[n-]c(=O)nc2c(=O)[n-]c(=O)[nH]c12)C(=O)OC	ZINC001226886729	825291700	/nfs/dbraw/zinc/29/17/00/825291700.db2.gz	RTHKPXQKKRVWBW-SCSAIBSYSA-N	-2	0	294.223	-0.357	20	30		CBEDRL
C=CCOC[C@H](CS(=O)(=O)[O-])Oc1n[nH]c(=O)[n-]1	ZINC001231307759	825403555	/nfs/dbraw/zinc/40/35/55/825403555.db2.gz	JJRQDNCAZDHFDV-ZCFIWIBFSA-N	-2	0	279.274	-0.652	20	30		CBEDRL
CSCCO[N-]C(=O)Cn1cc(C#N)c(=O)[n-]c1=O	ZINC001448876938	913439738	/nfs/dbraw/zinc/43/97/38/913439738.db2.gz	VYPDRXGFJLZGNA-UHFFFAOYSA-N	-2	0	284.297	-0.769	20	30		CBEDRL
N#Cc1ccc(S(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-])cc1	ZINC000093091701	351756123	/nfs/dbraw/zinc/75/61/23/351756123.db2.gz	JIOFITJJWBGMKE-SECBINFHSA-N	-2	0	298.276	-0.236	20	30		CBEDRL
C=C(C)C[C@@H](NC(=O)c1cnc([O-])n(C)c1=O)C(=O)[O-]	ZINC000630326642	356834852	/nfs/dbraw/zinc/83/48/52/356834852.db2.gz	ROZDVWMQWQZCAK-MRVPVSSYSA-N	-2	0	281.268	-0.365	20	30		CBEDRL
C[C@H](CCO)C/N=C(/[O-])c1cnc([O-])n(C)c1=O	ZINC000330494727	220354436	/nfs/dbraw/zinc/35/44/36/220354436.db2.gz	POLFMFTZFUDRJX-SSDOTTSWSA-N	-2	0	255.274	-0.191	20	30		CBEDRL
CO[C@@]1(C/N=C(/[O-])c2cnc([O-])n(C)c2=O)CCOC1	ZINC000330885848	220365264	/nfs/dbraw/zinc/36/52/64/220365264.db2.gz	DMWMKQFLYGKOKY-GFCCVEGCSA-N	-2	0	283.284	-0.404	20	30		CBEDRL
CO[C@]1(C/N=C(/[O-])c2cnc([O-])n(C)c2=O)CCOC1	ZINC000330885849	220365643	/nfs/dbraw/zinc/36/56/43/220365643.db2.gz	DMWMKQFLYGKOKY-LBPRGKRZSA-N	-2	0	283.284	-0.404	20	30		CBEDRL
C[C@](CNS(=O)(=O)CCCC#N)(CC(=O)[O-])C(=O)[O-]	ZINC000548595556	334163232	/nfs/dbraw/zinc/16/32/32/334163232.db2.gz	WHHGMMOCGBYTHI-SNVBAGLBSA-N	-2	0	292.313	-0.225	20	30		CBEDRL
N#Cc1nc(NC(=O)C(F)(F)F)[n-]c1-c1nn[nH]n1	ZINC000737705210	582247809	/nfs/dbraw/zinc/24/78/09/582247809.db2.gz	LPTDENGIKACOAI-UHFFFAOYSA-N	-2	0	272.150	-0.038	20	30		CBEDRL
Cn1ccnc1C([O-])=C(C#N)C(=O)COCCNC(=O)[O-]	ZINC000831030481	582950927	/nfs/dbraw/zinc/95/09/27/582950927.db2.gz	AOQDNXAUOMDITR-MRVPVSSYSA-N	-2	0	294.267	-0.404	20	30		CBEDRL
C=CCS(=O)(=O)[N-]C(=O)CCCNC(=O)[O-]	ZINC000833378462	583065527	/nfs/dbraw/zinc/06/55/27/583065527.db2.gz	OGBOVYLFHYXGIM-UHFFFAOYSA-N	-2	0	250.276	-0.334	20	30		CBEDRL
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCNC(=O)[O-]	ZINC000833413363	583067547	/nfs/dbraw/zinc/06/75/47/583067547.db2.gz	NHEQFDYJBUSSPP-UHFFFAOYSA-N	-2	0	277.302	-0.360	20	30		CBEDRL
C#CCCS(=O)(=O)[N-]C(=O)[C@@H](C(=O)[O-])C(C)C	ZINC000863960477	583864948	/nfs/dbraw/zinc/86/49/48/583864948.db2.gz	QWLWXIPKIMHJRY-QMMMGPOBSA-N	-2	0	261.299	-0.188	20	30		CBEDRL
CC1(C)C[C@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCC#N	ZINC000863960838	583865009	/nfs/dbraw/zinc/86/50/09/583865009.db2.gz	BABCBHCEMYRIJS-SNVBAGLBSA-N	-2	0	274.298	-0.153	20	30		CBEDRL
N#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	ZINC000863961661	583865264	/nfs/dbraw/zinc/86/52/64/583865264.db2.gz	PHLNSXFFAHOOSQ-UHFFFAOYSA-N	-2	0	272.282	-0.233	20	30		CBEDRL
N#Cc1cccc(O[N-]C(=O)Cn2c(=O)[n-][nH]c2=O)c1	ZINC001151431979	815077424	/nfs/dbraw/zinc/07/74/24/815077424.db2.gz	MKDJNADGWBLGRE-UHFFFAOYSA-N	-2	0	275.224	-0.329	20	30		CBEDRL
CO/N=C(\C(=O)NCCOP(=O)([O-])[O-])c1ccco1	ZINC001177353680	820506026	/nfs/dbraw/zinc/50/60/26/820506026.db2.gz	TTXSQULXVYEKNP-FLIBITNWSA-N	-2	0	292.184	-0.144	20	30		CBEDRL
N#Cc1ccc(C(=O)NCCOP(=O)([O-])[O-])[nH]1	ZINC001199682813	824284005	/nfs/dbraw/zinc/28/40/05/824284005.db2.gz	LIIJKOUAOSVZOJ-UHFFFAOYSA-N	-2	0	259.158	-0.275	20	30		CBEDRL
N#Cc1ccc(OC(=O)[C@H](CC(=O)[O-])[C@@H](O)C(=O)[O-])cn1	ZINC001225500331	825257212	/nfs/dbraw/zinc/25/72/12/825257212.db2.gz	UOBUQHMZFMKEJV-PSASIEDQSA-N	-2	0	294.219	-0.605	20	30		CBEDRL
N#Cc1cncc(OC(=O)[C@@H](CC(=O)[O-])[C@@H](O)C(=O)[O-])c1	ZINC001226686003	825287111	/nfs/dbraw/zinc/28/71/11/825287111.db2.gz	JYNQQNVLYTVJFV-WCBMZHEXSA-N	-2	0	294.219	-0.605	20	30		CBEDRL
Cc1nc(C(=O)[N-]n2c(=O)[n-][nH]c2=O)ccc1C#N	ZINC001261251869	826501654	/nfs/dbraw/zinc/50/16/54/826501654.db2.gz	NXEYDRDXZSDUHQ-UHFFFAOYSA-N	-2	0	260.213	-0.352	20	30		CBEDRL
COC[C@H](/N=C(/[O-])c1cnc([O-])n(C)c1=O)[C@@H]1CCCO1	ZINC000331334462	372995854	/nfs/dbraw/zinc/99/58/54/372995854.db2.gz	UAEHUSRXJYCGNX-UWVGGRQHSA-N	-2	0	297.311	-0.016	20	30		CBEDRL
N#CCC1(CS(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC1	ZINC000514865118	373767991	/nfs/dbraw/zinc/76/79/91/373767991.db2.gz	GPTIXAJCVFWGKJ-ZETCQYMHSA-N	-2	0	290.297	-0.472	20	30		CBEDRL
N#CCCCS(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000274911814	220278646	/nfs/dbraw/zinc/27/86/46/220278646.db2.gz	KXPKZOYJEHVXOG-ZCFIWIBFSA-N	-2	0	264.259	-0.863	20	30		CBEDRL
C[C@H](O)C[C@H](C)/N=C(/[O-])c1cnc([O-])n(C)c1=O	ZINC000330795947	220363143	/nfs/dbraw/zinc/36/31/43/220363143.db2.gz	GPGUZDAHMJKQSS-BQBZGAKWSA-N	-2	0	255.274	-0.050	20	30		CBEDRL
C=C(C)CS(=O)(=O)N1CC[C@H](C(=O)[O-])[C@H](C(=O)[O-])C1	ZINC000650417492	419958030	/nfs/dbraw/zinc/95/80/30/419958030.db2.gz	JNLOHVFMAIQORN-DTWKUNHWSA-N	-2	0	291.325	0.000	20	30		CBEDRL
C=C(C)CS(=O)(=O)N(CC(=O)[O-])CC(=O)[O-]	ZINC000566013117	334616080	/nfs/dbraw/zinc/61/60/80/334616080.db2.gz	GBMWCPLNUVRNHI-UHFFFAOYSA-N	-2	0	251.260	-0.637	20	30		CBEDRL
N#Cc1nc(NC(=O)c2cncc([O-])c2)[n-]c1-c1nn[nH]n1	ZINC000737703904	582247604	/nfs/dbraw/zinc/24/76/04/582247604.db2.gz	CJQLVWKKBBNTHP-UHFFFAOYSA-N	-2	0	297.238	-0.186	20	30		CBEDRL
O=C([O-])CNN=Cc1ccc(C=NNCC(=O)[O-])cc1	ZINC000814958865	582459564	/nfs/dbraw/zinc/45/95/64/582459564.db2.gz	XOUZWUDRHKJTCI-UHFFFAOYSA-N	-2	0	278.268	-0.297	20	30		CBEDRL
C=CCOCC(=O)[N-]S(=O)(=O)[C@H]1CCN(C(=O)[O-])C1	ZINC000823516470	582671996	/nfs/dbraw/zinc/67/19/96/582671996.db2.gz	LURAQQUYTDJJHC-QMMMGPOBSA-N	-2	0	292.313	-0.613	20	30		CBEDRL
CN(CC(=O)[N-]S(=O)(=O)CCCC#N)C(=O)[O-]	ZINC000833692648	583079876	/nfs/dbraw/zinc/07/98/76/583079876.db2.gz	TUHUDYUDILHSPV-UHFFFAOYSA-N	-2	0	263.275	-0.654	20	30		CBEDRL
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)[O-]	ZINC000833760417	583082171	/nfs/dbraw/zinc/08/21/71/583082171.db2.gz	RELKEJJUDGMWJO-NKWVEPMBSA-N	-2	0	260.271	-0.543	20	30		CBEDRL
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCN(C(=O)[O-])C1	ZINC000833966055	583097342	/nfs/dbraw/zinc/09/73/42/583097342.db2.gz	YVXVOLLZDXYMEK-QMMMGPOBSA-N	-2	0	289.313	-0.264	20	30		CBEDRL
N#CCCCS(=O)(=O)[N-]C(=O)C1(NC(=O)[O-])CC1	ZINC000833965217	583097404	/nfs/dbraw/zinc/09/74/04/583097404.db2.gz	FBHCWJDKAPFPTD-UHFFFAOYSA-N	-2	0	275.286	-0.464	20	30		CBEDRL
C=CCCO[N-]C(=O)Cn1[n-]cc2c(=O)ncnc1-2	ZINC000856032340	583653477	/nfs/dbraw/zinc/65/34/77/583653477.db2.gz	MHPBKSXBTPUVCH-UHFFFAOYSA-N	-2	0	263.257	-0.305	20	30		CBEDRL
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	ZINC000863958409	583864267	/nfs/dbraw/zinc/86/42/67/583864267.db2.gz	XRDKNVDALTUNRX-UHFFFAOYSA-N	-2	0	278.286	-0.917	20	30		CBEDRL
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H](C(=O)[O-])C1	ZINC000863960546	583864973	/nfs/dbraw/zinc/86/49/73/583864973.db2.gz	TYOKWUWYQKMWSR-BDAKNGLRSA-N	-2	0	273.310	-0.043	20	30		CBEDRL
C=CCC1(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])CC1	ZINC000863962560	583865252	/nfs/dbraw/zinc/86/52/52/583865252.db2.gz	OSOYFMLJDPZPSN-UHFFFAOYSA-N	-2	0	277.298	-0.358	20	30		CBEDRL
N#CCCCOC(=O)[C@@H](CC(=O)[O-])[C@@H](O)C(=O)[O-]	ZINC001205648142	824381316	/nfs/dbraw/zinc/38/13/16/824381316.db2.gz	JGSDKTJRYZRQFA-POYBYMJQSA-N	-2	0	259.214	-0.630	20	30		CBEDRL
O=C([O-])C[C@H](C(=O)OCC#CC1CC1)[C@@H](O)C(=O)[O-]	ZINC001224850809	825250505	/nfs/dbraw/zinc/25/05/05/825250505.db2.gz	RHLZDFWGQSHMTD-WCBMZHEXSA-N	-2	0	270.237	-0.521	20	30		CBEDRL
C=CCOC[C@@H](CS(=O)(=O)[O-])OCC(=O)[O-]	ZINC001225023510	825253271	/nfs/dbraw/zinc/25/32/71/825253271.db2.gz	DYXUDADUCGQJAJ-ZETCQYMHSA-N	-2	0	254.260	-0.453	20	30		CBEDRL
N#Cc1cccnc1OC(=O)[C@H](CC(=O)[O-])[C@H](O)C(=O)[O-]	ZINC001225407563	825256455	/nfs/dbraw/zinc/25/64/55/825256455.db2.gz	OQRSQAMFLGTZGF-APPZFPTMSA-N	-2	0	294.219	-0.605	20	30		CBEDRL
N#Cc1ncccc1OC(=O)[C@@H](CC(=O)[O-])[C@H](O)C(=O)[O-]	ZINC001225673733	825260795	/nfs/dbraw/zinc/26/07/95/825260795.db2.gz	YZQMLLSJCLVCKD-WKEGUHRASA-N	-2	0	294.219	-0.605	20	30		CBEDRL
C=CCOC[C@@H](CS(=O)(=O)[O-])Oc1nncc(=O)[n-]1	ZINC001226168317	825271613	/nfs/dbraw/zinc/27/16/13/825271613.db2.gz	UEIAFMOEEHRDJE-ZETCQYMHSA-N	-2	0	291.285	-0.585	20	30		CBEDRL
Cc1cc(=O)[n-]c(OC(=O)[C@H](O)CC(=O)[O-])c1C#N	ZINC001226221980	825273415	/nfs/dbraw/zinc/27/34/15/825273415.db2.gz	QTNHSRMMGOEVEG-SSDOTTSWSA-N	-2	0	266.209	-0.292	20	30		CBEDRL
N#Cc1cccc(OC(=O)[C@H](CC(=O)[O-])[C@H](O)C(=O)[O-])n1	ZINC001230043622	825341454	/nfs/dbraw/zinc/34/14/54/825341454.db2.gz	ODQNDJBHUJLBAQ-XCBNKYQSSA-N	-2	0	294.219	-0.605	20	30		CBEDRL
N#Cc1cccc(OC(=O)[C@H](O)COP(=O)([O-])[O-])n1	ZINC001230040853	825341602	/nfs/dbraw/zinc/34/16/02/825341602.db2.gz	JHDMODQRJSYCOE-SSDOTTSWSA-N	-2	0	288.152	-0.671	20	30		CBEDRL
N#Cc1cn(CC(=O)[N-]OC2CCOCC2)c(=O)[n-]c1=O	ZINC001556288472	924055147	/nfs/dbraw/zinc/05/51/47/924055147.db2.gz	YRFBQNHTQJFMTM-UHFFFAOYSA-N	-2	0	294.267	-0.953	20	30		CBEDRL
N#Cc1ccc(S(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-])o1	ZINC000548768472	283936768	/nfs/dbraw/zinc/93/67/68/283936768.db2.gz	DDYSOOZHLPXNRG-ZCFIWIBFSA-N	-2	0	288.237	-0.643	20	30		CBEDRL
C=C(C)CS(=O)(=O)NC[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000572964992	334895646	/nfs/dbraw/zinc/89/56/46/334895646.db2.gz	DJROKRBKILMYLF-SSDOTTSWSA-N	-2	0	265.287	-0.343	20	30		CBEDRL
C=CCCOCC(=O)[N-]S(=O)(=O)CCCC(=O)[O-]	ZINC000736108053	582197544	/nfs/dbraw/zinc/19/75/44/582197544.db2.gz	INDUHXPRKGBFBN-UHFFFAOYSA-N	-2	0	279.314	-0.110	20	30		CBEDRL
N#CC1(CS(=O)(=O)[N-]C(=O)CSCC(=O)[O-])CC1	ZINC000863957579	583864050	/nfs/dbraw/zinc/86/40/50/583864050.db2.gz	CZVHQPCWUJGQOB-UHFFFAOYSA-N	-2	0	292.338	-0.446	20	30		CBEDRL
C=CCS(=O)(=O)[N-]C(=O)C1(CC(=O)[O-])CCOCC1	ZINC000863957661	583864150	/nfs/dbraw/zinc/86/41/50/583864150.db2.gz	RVBPCPVLPWRWRT-UHFFFAOYSA-N	-2	0	291.325	-0.110	20	30		CBEDRL
CC#CCS(=O)(=O)[N-]C(=O)[C@@]1(C(=O)[O-])CC1(C)C	ZINC000863960183	583864796	/nfs/dbraw/zinc/86/47/96/583864796.db2.gz	KBICQQANYRMTDA-LLVKDONJSA-N	-2	0	273.310	-0.043	20	30		CBEDRL
C#CCCS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])CC1(C)C	ZINC000863960464	583865015	/nfs/dbraw/zinc/86/50/15/583865015.db2.gz	QMPFIYGQWUMICN-NSHDSACASA-N	-2	0	273.310	-0.043	20	30		CBEDRL
COCCN(CC(=O)Nc1nc(C#N)c(C#N)[n-]1)C(=O)[O-]	ZINC000739822796	603142807	/nfs/dbraw/zinc/14/28/07/603142807.db2.gz	OMPIWISTAUOINW-UHFFFAOYSA-N	-2	0	292.255	-0.282	20	30		CBEDRL
N#CCSCC(=O)[N-]S(=O)(=O)CCCC(=O)[O-]	ZINC000739091005	790821490	/nfs/dbraw/zinc/82/14/90/790821490.db2.gz	DIBPUNVCFZTNFT-UHFFFAOYSA-N	-2	0	280.327	-0.446	20	30		CBEDRL
C=C[C@@H](C)O[N-]C(=O)Cn1cc(C#N)c(=O)[n-]c1=O	ZINC001164414309	819911851	/nfs/dbraw/zinc/91/18/51/819911851.db2.gz	PZPOZLHSQXDYQR-SSDOTTSWSA-N	-2	0	264.241	-0.557	20	30		CBEDRL
N#Cc1ccncc1C(=O)NCCOP(=O)([O-])[O-]	ZINC001192979763	823995632	/nfs/dbraw/zinc/99/56/32/823995632.db2.gz	SIEAPDFKMRHTEI-UHFFFAOYSA-N	-2	0	271.169	-0.208	20	30		CBEDRL
O=C([O-])C[C@@H](C(=O)OCC#CC1CC1)[C@@H](O)C(=O)[O-]	ZINC001224850805	825250766	/nfs/dbraw/zinc/25/07/66/825250766.db2.gz	RHLZDFWGQSHMTD-PSASIEDQSA-N	-2	0	270.237	-0.521	20	30		CBEDRL
N#Cc1ncccc1OC(=O)[C@@H](CC(=O)[O-])[C@@H](O)C(=O)[O-]	ZINC001225673732	825261416	/nfs/dbraw/zinc/26/14/16/825261416.db2.gz	YZQMLLSJCLVCKD-QUBYGPBYSA-N	-2	0	294.219	-0.605	20	30		CBEDRL
C=C[C@H](Oc1[n-]c(=O)nc2c(=O)[n-]c(=O)[nH]c12)C(=O)OC	ZINC001226886727	825291662	/nfs/dbraw/zinc/29/16/62/825291662.db2.gz	RTHKPXQKKRVWBW-BYPYZUCNSA-N	-2	0	294.223	-0.357	20	30		CBEDRL
C=CCOC[C@@H](CS(=O)(=O)[O-])Oc1ncnc(=O)[n-]1	ZINC001229607296	825334095	/nfs/dbraw/zinc/33/40/95/825334095.db2.gz	QCWOWDIRSOVOBX-ZETCQYMHSA-N	-2	0	291.285	-0.585	20	30		CBEDRL
C#Cc1ccc(OC(=O)[C@@H](CC(=O)[O-])[C@@H](O)C(=O)[O-])nc1	ZINC001233966058	825442747	/nfs/dbraw/zinc/44/27/47/825442747.db2.gz	PJDMWTIYKGBDFR-GZMMTYOYSA-N	-2	0	293.231	-0.495	20	30		CBEDRL
C#Cc1ccc(OC(=O)[C@@H](CC(=O)[O-])[C@H](O)C(=O)[O-])nc1	ZINC001233966060	825443505	/nfs/dbraw/zinc/44/35/05/825443505.db2.gz	PJDMWTIYKGBDFR-KWQFWETISA-N	-2	0	293.231	-0.495	20	30		CBEDRL
CC(C)c1nccnc1N=Nc1c([O-])[nH]c(=O)[nH]c1=O	ZINC001327778444	885473669	/nfs/dbraw/zinc/47/36/69/885473669.db2.gz	UGNVUYLUKPSEDZ-UHFFFAOYSA-N	-2	0	276.256	-0.266	20	30		CBEDRL
N#Cc1cn(CC(=O)[N-]OCC2CC2)c(=O)[n-]c1=O	ZINC001556756776	924082173	/nfs/dbraw/zinc/08/21/73/924082173.db2.gz	BGLHDVYFQQOPCY-UHFFFAOYSA-N	-2	0	264.241	-0.722	20	30		CBEDRL
N#CCCCS(=O)(=O)N[C@H](CCCC(=O)[O-])C(=O)[O-]	ZINC000278728989	220280966	/nfs/dbraw/zinc/28/09/66/220280966.db2.gz	PJFCNDHCZPCFFS-MRVPVSSYSA-N	-2	0	292.313	-0.082	20	30		CBEDRL
C#CCONC(=O)CC(C)CC(=O)NOCC#C	ZINC000291272332	220309402	/nfs/dbraw/zinc/30/94/02/220309402.db2.gz	NWTWLYRLAJMWIA-UHFFFAOYSA-N	-2	0	252.270	-0.235	20	30		CBEDRL
C=CCCCS(=O)(=O)N(CC(=O)[O-])CC(=O)[O-]	ZINC000291825696	220309412	/nfs/dbraw/zinc/30/94/12/220309412.db2.gz	FNXPVJTXAPXJGO-UHFFFAOYSA-N	-2	0	265.287	-0.246	20	30		CBEDRL
CSC[C@](C)(O)C/N=C(/[O-])c1cnc([O-])n(C)c1=O	ZINC000331245022	220374700	/nfs/dbraw/zinc/37/47/00/220374700.db2.gz	PCJMPTSWXJDRPX-LLVKDONJSA-N	-2	0	287.341	-0.096	20	30		CBEDRL
N#CCC1(CS(=O)(=O)N(CC(=O)[O-])CC(=O)[O-])CC1	ZINC000570455586	327593242	/nfs/dbraw/zinc/59/32/42/327593242.db2.gz	TYNSXSYZJAWUSK-UHFFFAOYSA-N	-2	0	290.297	-0.519	20	30		CBEDRL
N#CCCCS(=O)(=O)[N-]C(=O)CSCC(=O)[O-]	ZINC000821320079	582598928	/nfs/dbraw/zinc/59/89/28/582598928.db2.gz	IYECRGUKLDIEAV-UHFFFAOYSA-N	-2	0	280.327	-0.446	20	30		CBEDRL
N#Cc1nc(NC(=O)COC2CN(C(=O)[O-])C2)[n-]c1C#N	ZINC000831161673	582960941	/nfs/dbraw/zinc/96/09/41/582960941.db2.gz	IMLQVCKHPVDSNN-UHFFFAOYSA-N	-2	0	290.239	-0.530	20	30		CBEDRL
C=CCS(=O)(=O)[N-]C(=O)c1cnc(C(=O)[O-])cn1	ZINC000833378332	583065028	/nfs/dbraw/zinc/06/50/28/583065028.db2.gz	MCNCVVURVLMXBW-UHFFFAOYSA-N	-2	0	271.254	-0.580	20	30		CBEDRL
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCN1C(=O)[O-]	ZINC000833965284	583097418	/nfs/dbraw/zinc/09/74/18/583097418.db2.gz	HHLODJMYVLTBDX-MRVPVSSYSA-N	-2	0	289.313	-0.121	20	30		CBEDRL
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H](C(=O)[O-])C2CC2)CC1	ZINC000863957742	583864137	/nfs/dbraw/zinc/86/41/37/583864137.db2.gz	FZDWVOTXNPQLDV-QMMMGPOBSA-N	-2	0	286.309	-0.153	20	30		CBEDRL
CC#CCS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])CC1(C)C	ZINC000863960184	583864753	/nfs/dbraw/zinc/86/47/53/583864753.db2.gz	KBICQQANYRMTDA-NSHDSACASA-N	-2	0	273.310	-0.043	20	30		CBEDRL
CC#CCS(=O)(=O)[N-]C(=O)[C@@H](C(=O)[O-])C1CC1	ZINC000863960006	583864762	/nfs/dbraw/zinc/86/47/62/583864762.db2.gz	HGVCZCHPKIZCFW-QMMMGPOBSA-N	-2	0	259.283	-0.434	20	30		CBEDRL
CC#CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	ZINC000863959728	583864767	/nfs/dbraw/zinc/86/47/67/583864767.db2.gz	APECLFJINSBKGE-UHFFFAOYSA-N	-2	0	271.294	-0.123	20	30		CBEDRL
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	ZINC000863960706	583864987	/nfs/dbraw/zinc/86/49/87/583864987.db2.gz	ZZVJUTSCQJOOTD-DTWKUNHWSA-N	-2	0	273.310	-0.043	20	30		CBEDRL
N#C[C@H](NC(=O)c1ccccc1OP(=O)([O-])[O-])C(N)=O	ZINC001189899922	823787121	/nfs/dbraw/zinc/78/71/21/823787121.db2.gz	XZKGYUJRCLOTSU-ZETCQYMHSA-N	-2	0	299.179	-0.735	20	30		CBEDRL
N#Cc1cccc(OC(=O)[C@@H](CC(=O)[O-])[C@H](O)C(=O)[O-])n1	ZINC001230043623	825342207	/nfs/dbraw/zinc/34/22/07/825342207.db2.gz	ODQNDJBHUJLBAQ-XVKPBYJWSA-N	-2	0	294.219	-0.605	20	30		CBEDRL
N#Cc1cn(CC[N-]C(=O)C(F)(F)F)c(=O)[n-]c1=O	ZINC001364913103	894680256	/nfs/dbraw/zinc/68/02/56/894680256.db2.gz	KKGJOWCXAMHDAC-UHFFFAOYSA-N	-2	0	276.174	-0.501	20	30		CBEDRL
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