smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1CN(N=Cc2cc([O-])c([N+](=O)[O-])o2)C(=O)N1	ZINC000100492888	351780930	/nfs/dbraw/zinc/78/09/30/351780930.db2.gz	FVAPZVJUBYDZAT-XNWCZRBMSA-N	-1	0	254.158	-0.221	10	30	in-vitro	CBEERM
C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(C#N)nc1)C(=O)[O-]	ZINC000159543878	351964369	/nfs/dbraw/zinc/96/43/69/351964369.db2.gz	VOAASDWCTUBSOZ-IMTBSYHQSA-N	-1	0	285.281	-0.934	10	30		CBEERM
C[C@H](O)[C@H](NS(=O)(=O)c1ccc(C#N)s1)C(=O)[O-]	ZINC000230322673	352272854	/nfs/dbraw/zinc/27/28/54/352272854.db2.gz	PJONCBJTAUITBL-XNCJUZBTSA-N	-1	0	290.322	-0.268	10	30		CBEERM
N#Cc1ccc(C(=O)N[C@H](CCC(N)=O)C(=O)[O-])o1	ZINC000606302038	355738886	/nfs/dbraw/zinc/73/88/86/355738886.db2.gz	WFHVKQZRXMCRAI-SSDOTTSWSA-N	-1	0	265.225	-0.400	10	30		CBEERM
C#CC[C@H](NS(=O)(=O)c1c[nH]nc1C)C(=O)[O-]	ZINC000161258440	220218168	/nfs/dbraw/zinc/21/81/68/220218168.db2.gz	ARLLDDSDKVXWFP-ZETCQYMHSA-N	-1	0	257.271	-0.527	10	30		CBEERM
C#CC[C@@H](NS(=O)(=O)c1cnn(C)c1)C(=O)[O-]	ZINC000161257352	220218237	/nfs/dbraw/zinc/21/82/37/220218237.db2.gz	VDLWYNFKRBAAOK-MRVPVSSYSA-N	-1	0	257.271	-0.825	10	30		CBEERM
C#CC[C@H](NS(=O)(=O)c1c(C)nn(C)c1C)C(=O)[O-]	ZINC000161257946	220218628	/nfs/dbraw/zinc/21/86/28/220218628.db2.gz	HSZROQFKGJPCMV-VIFPVBQESA-N	-1	0	285.325	-0.208	10	30		CBEERM
C=CCCCS(=O)(=O)N[C@H](C(=O)[O-])[C@H](C)O	ZINC000291880098	220311064	/nfs/dbraw/zinc/31/10/64/220311064.db2.gz	MVUVNZCTPDWQLB-YUMQZZPRSA-N	-1	0	251.304	-0.294	10	30		CBEERM
C[C@@H](O)[C@@H](NS(=O)(=O)Cc1ccc(C#N)cc1)C(=O)[O-]	ZINC000021819084	171333851	/nfs/dbraw/zinc/33/38/51/171333851.db2.gz	GLPQPICQSJAIHT-LDYMZIIASA-N	-1	0	298.320	-0.188	10	30		CBEERM
CN(CCC#N)S(=O)(=O)c1cnn(CC(=O)[O-])c1	ZINC000035651751	172328276	/nfs/dbraw/zinc/32/82/76/172328276.db2.gz	OIOWROAVQITABM-UHFFFAOYSA-N	-1	0	272.286	-0.498	10	30		CBEERM
C#CCNS(=O)(=O)c1c(C)nn(CCC(=O)[O-])c1C	ZINC000035658937	172334855	/nfs/dbraw/zinc/33/48/55/172334855.db2.gz	ASBHIJVXCSVJHY-UHFFFAOYSA-N	-1	0	285.325	-0.114	10	30		CBEERM
C=C(C)CN(CC)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000040547149	174325451	/nfs/dbraw/zinc/32/54/51/174325451.db2.gz	JYHJRHNAFWZUST-QMMMGPOBSA-N	-1	0	257.290	-0.077	10	30		CBEERM
C[C@H](C#N)CN(C)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	ZINC000042461558	174751635	/nfs/dbraw/zinc/75/16/35/174751635.db2.gz	LWBWJDAFGIXAMB-HRDYMLBCSA-N	-1	0	255.274	-0.282	10	30		CBEERM
N#Cc1cccnc1S(=O)(=O)N1CCNC[C@H]1C(=O)[O-]	ZINC000095073799	303209348	/nfs/dbraw/zinc/20/93/48/303209348.db2.gz	IQIVYTUIMMUFQU-VIFPVBQESA-N	-1	0	296.308	-1.000	10	30		CBEERM
N#Cc1cccnc1S(=O)(=O)N1CCNC[C@@H]1C(=O)[O-]	ZINC000095073798	303209384	/nfs/dbraw/zinc/20/93/84/303209384.db2.gz	IQIVYTUIMMUFQU-SECBINFHSA-N	-1	0	296.308	-1.000	10	30		CBEERM
COC(=O)[C@H]1C[C@H]1C(=O)Nc1nc(C#N)c(C#N)[n-]1	ZINC000171183570	352008067	/nfs/dbraw/zinc/00/80/67/352008067.db2.gz	JCXODEHLLIAOHV-RITPCOANSA-N	-1	0	259.225	-0.099	10	30		CBEERM
COC(=O)[C@@H]1C[C@H]1C(=O)Nc1nc(C#N)c(C#N)[n-]1	ZINC000171183564	352008582	/nfs/dbraw/zinc/00/85/82/352008582.db2.gz	JCXODEHLLIAOHV-PHDIDXHHSA-N	-1	0	259.225	-0.099	10	30		CBEERM
N#Cc1ccc(C(=O)N[C@H](CC(N)=O)C(=O)[O-])o1	ZINC000606301780	355738841	/nfs/dbraw/zinc/73/88/41/355738841.db2.gz	CSDDBWVEIMSCTJ-ZCFIWIBFSA-N	-1	0	251.198	-0.790	10	30		CBEERM
CC(C)(C)c1nnc(N[C@H](CS)C(=O)[O-])n(N)c1=O	ZINC000226822871	189778705	/nfs/dbraw/zinc/77/87/05/189778705.db2.gz	JJFFZSRCSKVUCV-RXMQYKEDSA-N	-1	0	287.345	-0.556	10	30		CBEERM
C#CC[C@H](NS(=O)(=O)CCCC(=O)OC)C(=O)[O-]	ZINC000161242495	220219117	/nfs/dbraw/zinc/21/91/17/220219117.db2.gz	IVPZOHUXILHWEG-QMMMGPOBSA-N	-1	0	277.298	-0.665	10	30		CBEERM
C=CCOC[C@@H](NC(=O)[C@H]1CC(=O)N(CC)C1)C(=O)[O-]	ZINC000263149812	220260317	/nfs/dbraw/zinc/26/03/17/220260317.db2.gz	XGRHCHAEXCMAOJ-VHSXEESVSA-N	-1	0	284.312	-0.373	10	30		CBEERM
N#CCSCC(=O)N1CCN(CCC(=O)[O-])CC1	ZINC000035680914	172352495	/nfs/dbraw/zinc/35/24/95/172352495.db2.gz	CELAHJIMXCEGEY-UHFFFAOYSA-N	-1	0	271.342	-0.138	10	30		CBEERM
C[C@@H](C#N)CN(C)C(=O)NC(=O)COCC(=O)[O-]	ZINC000042460986	174751139	/nfs/dbraw/zinc/75/11/39/174751139.db2.gz	FMRXSGYVOYWFDA-ZETCQYMHSA-N	-1	0	257.246	-0.585	10	30		CBEERM
CC(C)N(CCC#N)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000042530183	174780162	/nfs/dbraw/zinc/78/01/62/174780162.db2.gz	FMOXCEQKOHDYMZ-QMMMGPOBSA-N	-1	0	270.289	-0.351	10	30		CBEERM
COCCN(CCC#N)C(=O)N[C@@H](CCO)C(=O)[O-]	ZINC000071232467	176092525	/nfs/dbraw/zinc/09/25/25/176092525.db2.gz	NHMBPAREUHBOFN-VIFPVBQESA-N	-1	0	273.289	-0.606	10	30		CBEERM
C=CC[C@H](NC(=O)N(C)[C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000161692249	544476368	/nfs/dbraw/zinc/47/63/68/544476368.db2.gz	NXQXUVGFVMREEG-IUCAKERBSA-N	-1	0	290.341	-0.156	10	30		CBEERM
N#CCCNC(=O)CN1C[C@@H](C(=O)[O-])CCC1=O	ZINC000050919541	526461107	/nfs/dbraw/zinc/46/11/07/526461107.db2.gz	JNTDTNXFJMDIJT-QMMMGPOBSA-N	-1	0	253.258	-0.661	10	30		CBEERM
NS(=O)(=O)c1ccc(C=O)c(C#CC(=O)[O-])c1	ZINC000757567491	582305628	/nfs/dbraw/zinc/30/56/28/582305628.db2.gz	JAVUHYAZWAPYAA-UHFFFAOYSA-N	-1	0	253.235	-0.417	10	30		CBEERM
CC(C)(C)c1nnc(N[C@@H](CS)C(=O)[O-])n(N)c1=O	ZINC000226822865	352254203	/nfs/dbraw/zinc/25/42/03/352254203.db2.gz	JJFFZSRCSKVUCV-YFKPBYRVSA-N	-1	0	287.345	-0.556	10	30		CBEERM
C=CC[C@H](NS(=O)(=O)[C@H](C)COC)C(=O)[O-]	ZINC000274974420	352550378	/nfs/dbraw/zinc/55/03/78/352550378.db2.gz	WRZWNAAYPSXWDN-SFYZADRCSA-N	-1	0	251.304	-0.030	10	30		CBEERM
C=CC[C@H](NS(=O)(=O)CCC(=O)OCC)C(=O)[O-]	ZINC000161282460	220217406	/nfs/dbraw/zinc/21/74/06/220217406.db2.gz	CLUWHGCVHXILPV-QMMMGPOBSA-N	-1	0	279.314	-0.112	10	30		CBEERM
C#CC[C@@H](NC(=O)N(CCOC)CCOC)C(=O)[O-]	ZINC000161717660	220217579	/nfs/dbraw/zinc/21/75/79/220217579.db2.gz	WFFJVTFVLOWZMP-SNVBAGLBSA-N	-1	0	272.301	-0.233	10	30		CBEERM
C#CC[C@H](NS(=O)(=O)CCOC(C)C)C(=O)[O-]	ZINC000161241572	220217932	/nfs/dbraw/zinc/21/79/32/220217932.db2.gz	QGFOODHYBPKPQO-VIFPVBQESA-N	-1	0	263.315	-0.193	10	30		CBEERM
C#CC[C@H](NS(=O)(=O)c1cn(C)cn1)C(=O)[O-]	ZINC000161259407	220218663	/nfs/dbraw/zinc/21/86/63/220218663.db2.gz	CFIPKJLFXIVTBR-ZETCQYMHSA-N	-1	0	257.271	-0.825	10	30		CBEERM
C#CC[C@@H](NS(=O)(=O)CCOC(C)C)C(=O)[O-]	ZINC000161241682	220219041	/nfs/dbraw/zinc/21/90/41/220219041.db2.gz	QGFOODHYBPKPQO-SECBINFHSA-N	-1	0	263.315	-0.193	10	30		CBEERM
C=CCOC[C@H](NC(=O)[C@@H]1CC(=O)N(CC)C1)C(=O)[O-]	ZINC000263149813	220261015	/nfs/dbraw/zinc/26/10/15/220261015.db2.gz	XGRHCHAEXCMAOJ-ZJUUUORDSA-N	-1	0	284.312	-0.373	10	30		CBEERM
C=CCCCS(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)O	ZINC000291880089	220311069	/nfs/dbraw/zinc/31/10/69/220311069.db2.gz	MVUVNZCTPDWQLB-JGVFFNPUSA-N	-1	0	251.304	-0.294	10	30		CBEERM
C=CCN1c2ccccc2C(=Nn2c(=O)[n-][nH]c2=O)C1=O	ZINC000006947474	170258565	/nfs/dbraw/zinc/25/85/65/170258565.db2.gz	JPTVDPMJRJCWIR-MHWRWJLKSA-N	-1	0	285.263	-0.350	10	30		CBEERM
N#CCSCC(=O)N1CCN(CC(=O)[O-])CC1	ZINC000035680115	172351827	/nfs/dbraw/zinc/35/18/27/172351827.db2.gz	XAEXJCPREFNPDW-UHFFFAOYSA-N	-1	0	257.315	-0.528	10	30		CBEERM
N#CCCN(CCC#N)S(=O)(=O)CCC(=O)[O-]	ZINC000037225829	173045527	/nfs/dbraw/zinc/04/55/27/173045527.db2.gz	LXGQCDKXRMNKTA-UHFFFAOYSA-N	-1	0	259.287	-0.080	10	30		CBEERM
CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CSCC#N)C1	ZINC000037455633	173220890	/nfs/dbraw/zinc/22/08/90/173220890.db2.gz	PTVOGOBPXBUBFU-YUMQZZPRSA-N	-1	0	258.299	-0.056	10	30		CBEERM
CCN(C[C@@H](C)C#N)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000042448588	174742711	/nfs/dbraw/zinc/74/27/11/174742711.db2.gz	VEDKGMQDCFHOLG-YUMQZZPRSA-N	-1	0	270.289	-0.494	10	30		CBEERM
C[C@@H](O)[C@H](NC(=O)N(CCC#N)C1CC1)C(=O)[O-]	ZINC000042549993	174789125	/nfs/dbraw/zinc/78/91/25/174789125.db2.gz	KDMLAOUYIDCCOV-APPZFPTMSA-N	-1	0	255.274	-0.092	10	30		CBEERM
C=CC[C@H](NC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000161692098	544475499	/nfs/dbraw/zinc/47/54/99/544475499.db2.gz	NXQXUVGFVMREEG-BDAKNGLRSA-N	-1	0	290.341	-0.156	10	30		CBEERM
C=CC[C@@H](NC(=O)N1CCS(=O)(=O)CC1)C(=O)[O-]	ZINC000161684500	544475631	/nfs/dbraw/zinc/47/56/31/544475631.db2.gz	XAZDREFOIVVSBW-MRVPVSSYSA-N	-1	0	276.314	-0.544	10	30		CBEERM
C=CC[C@H](NC(=O)N1CCS(=O)(=O)CC1)C(=O)[O-]	ZINC000161684379	544476434	/nfs/dbraw/zinc/47/64/34/544476434.db2.gz	XAZDREFOIVVSBW-QMMMGPOBSA-N	-1	0	276.314	-0.544	10	30		CBEERM
O=C(NCc1n[nH]c(=O)[n-]1)[C@@H]1COCCN1CC(F)F	ZINC000329271412	303508493	/nfs/dbraw/zinc/50/84/93/303508493.db2.gz	IAHJNNRUBZJDNG-LURJTMIESA-N	-1	0	291.258	-0.067	10	30		CBEERM
COCCN(CC(=O)[O-])CC(=O)N(C)CCC#N	ZINC000049607387	523664420	/nfs/dbraw/zinc/66/44/20/523664420.db2.gz	PWLWJDMTBWIKDI-UHFFFAOYSA-N	-1	0	257.290	-0.609	10	30		CBEERM
N#CCCNC(=O)CN1C[C@H](C(=O)[O-])CCC1=O	ZINC000050919540	526460183	/nfs/dbraw/zinc/46/01/83/526460183.db2.gz	JNTDTNXFJMDIJT-MRVPVSSYSA-N	-1	0	253.258	-0.661	10	30		CBEERM
C=C1C[C@@H]1C[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000004213529	574412234	/nfs/dbraw/zinc/41/22/34/574412234.db2.gz	UYDZYCPIQSRXKU-HRDYMLBCSA-N	-1	0	270.285	-0.286	10	30	endogenous,in-man	CBEERM
C=CCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261411	351341839	/nfs/dbraw/zinc/34/18/39/351341839.db2.gz	FUTHBNRZCFKVQZ-YUMQZZPRSA-N	-1	0	290.341	-0.333	10	30	endogenous,in-man	CBEERM
C=CC[C@@H](NS(=O)(=O)[C@H](C)COC)C(=O)[O-]	ZINC000274974416	352550207	/nfs/dbraw/zinc/55/02/07/352550207.db2.gz	WRZWNAAYPSXWDN-HTQZYQBOSA-N	-1	0	251.304	-0.030	10	30		CBEERM
C=CC[C@@H](NS(=O)(=O)[C@@H](C)COC)C(=O)[O-]	ZINC000274974418	352550385	/nfs/dbraw/zinc/55/03/85/352550385.db2.gz	WRZWNAAYPSXWDN-JGVFFNPUSA-N	-1	0	251.304	-0.030	10	30		CBEERM
C[C@H](O)[C@H](NS(=O)(=O)c1cncc(C#N)c1)C(=O)[O-]	ZINC000290516232	352676889	/nfs/dbraw/zinc/67/68/89/352676889.db2.gz	IVHWGVAPYVNQOD-RCOVLWMOSA-N	-1	0	285.281	-0.934	10	30		CBEERM
C=CC[C@H](NS(=O)(=O)CCCC(=O)OC)C(=O)[O-]	ZINC000161272015	220219191	/nfs/dbraw/zinc/21/91/91/220219191.db2.gz	CJWJDRNXCWACKJ-QMMMGPOBSA-N	-1	0	279.314	-0.112	10	30		CBEERM
NC(=O)C[C@H](NC(=O)C#Cc1ccccc1)C(=O)[O-]	ZINC000019506260	170818268	/nfs/dbraw/zinc/81/82/68/170818268.db2.gz	KVRVINWTWMFTRE-JTQLQIEISA-N	-1	0	260.249	-0.517	10	30		CBEERM
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)[O-]	ZINC000021520487	171315442	/nfs/dbraw/zinc/31/54/42/171315442.db2.gz	BZETZEQDUOFNJC-GMSGAONNSA-N	-1	0	284.293	-0.329	10	30		CBEERM
C[C@@H](C#N)CN(C)S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000037838582	173796190	/nfs/dbraw/zinc/79/61/90/173796190.db2.gz	JIFJZDFCQJCZFQ-LURJTMIESA-N	-1	0	272.286	-0.112	10	30		CBEERM
N#Cc1cccc(S(=O)(=O)NCc2nnn[n-]2)c1	ZINC000044930687	175279541	/nfs/dbraw/zinc/27/95/41/175279541.db2.gz	UKCIRNHCSKOZQE-UHFFFAOYSA-N	-1	0	264.270	-0.450	10	30		CBEERM
C=CCOCCNS(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000380986045	544574587	/nfs/dbraw/zinc/57/45/87/544574587.db2.gz	FYWOWWCZEUOYKH-UHFFFAOYSA-N	-1	0	275.286	-0.411	10	30		CBEERM
O=C([O-])[C@H]1CSC(=c2nc3c(s2)=CC(=O)C=C3)N1	ZINC000255979881	329967365	/nfs/dbraw/zinc/96/73/65/329967365.db2.gz	IWJYWBVPCGUPLO-SSDOTTSWSA-N	-1	0	280.330	-0.625	10	30		CBEERM
N#Cc1ccc(C(=O)N2C[C@H](O)C[C@@H]2C(=O)[O-])nc1	ZINC000085160422	178960378	/nfs/dbraw/zinc/96/03/78/178960378.db2.gz	JISLPJVYPXZKHN-PSASIEDQSA-N	-1	0	261.237	-0.387	10	30		CBEERM
C[C@H](CNC(=O)C#CBr)c1nnn[n-]1	ZINC000307016648	352753317	/nfs/dbraw/zinc/75/33/17/352753317.db2.gz	PCMWGJSJVPRMKQ-RXMQYKEDSA-N	-1	0	258.079	-0.225	10	30		CBEERM
C#CC[C@@H](NS(=O)(=O)c1c(C)nn(C)c1C)C(=O)[O-]	ZINC000161258067	220217510	/nfs/dbraw/zinc/21/75/10/220217510.db2.gz	HSZROQFKGJPCMV-SECBINFHSA-N	-1	0	285.325	-0.208	10	30		CBEERM
C#CC[C@@H](NS(=O)(=O)CCC(=O)OCC)C(=O)[O-]	ZINC000161252893	220217925	/nfs/dbraw/zinc/21/79/25/220217925.db2.gz	NPJRPNQOAHHXCL-MRVPVSSYSA-N	-1	0	277.298	-0.665	10	30		CBEERM
C#CC[C@@H](NS(=O)(=O)C[C@H]1CCCO1)C(=O)[O-]	ZINC000161262354	220218312	/nfs/dbraw/zinc/21/83/12/220218312.db2.gz	YHPGIICPRPYAHV-RKDXNWHRSA-N	-1	0	261.299	-0.439	10	30		CBEERM
C#CC[C@H](NS(=O)(=O)c1c[nH]c(C)n1)C(=O)[O-]	ZINC000161261690	220218495	/nfs/dbraw/zinc/21/84/95/220218495.db2.gz	YQTINIKBBGOMFD-ZETCQYMHSA-N	-1	0	257.271	-0.527	10	30		CBEERM
C=CCCO[C@H](C)C(=O)NCc1cn(CC(=O)[O-])nn1	ZINC000262818838	220257723	/nfs/dbraw/zinc/25/77/23/220257723.db2.gz	PIPQTIFZNXFUFU-SECBINFHSA-N	-1	0	282.300	-0.040	10	30		CBEERM
C#CCNC(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O	ZINC000010483655	170408380	/nfs/dbraw/zinc/40/83/80/170408380.db2.gz	RGLZNQGOQZCZSA-UHFFFAOYSA-N	-1	0	285.259	-0.156	10	30		CBEERM
C[C@H](O)[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)[O-]	ZINC000021520490	171315454	/nfs/dbraw/zinc/31/54/54/171315454.db2.gz	BZETZEQDUOFNJC-XVKPBYJWSA-N	-1	0	284.293	-0.329	10	30		CBEERM
N#CCN(CC#N)S(=O)(=O)c1cnn(CC(=O)[O-])c1	ZINC000035651705	172327892	/nfs/dbraw/zinc/32/78/92/172327892.db2.gz	NGKZGVZNONUTGD-UHFFFAOYSA-N	-1	0	283.269	-0.994	10	30		CBEERM
COC(=O)CS(=O)(=O)[N-]c1ccc(C#N)cn1	ZINC000051953508	175527911	/nfs/dbraw/zinc/52/79/11/175527911.db2.gz	JWUJAGMANJBEPK-UHFFFAOYSA-N	-1	0	255.255	-0.132	10	30		CBEERM
C=CC[C@@H](NC(=O)N(C)[C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000161692526	544476096	/nfs/dbraw/zinc/47/60/96/544476096.db2.gz	NXQXUVGFVMREEG-DTWKUNHWSA-N	-1	0	290.341	-0.156	10	30		CBEERM
C[C@H](O)[C@H](NS(=O)(=O)c1ccccc1C#N)C(=O)[O-]	ZINC000021053845	230165763	/nfs/dbraw/zinc/16/57/63/230165763.db2.gz	ZMQFFAWSOFZINY-XVKPBYJWSA-N	-1	0	284.293	-0.329	10	30		CBEERM
C=CCNC(=O)CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	ZINC000263323128	277863706	/nfs/dbraw/zinc/86/37/06/277863706.db2.gz	JNBFOADASHKZSL-BDAKNGLRSA-N	-1	0	254.286	-0.238	10	30		CBEERM
NC(N)=NS(=O)(=O)c1cc(C(=O)[O-])ccc1F	ZINC000070451307	351639564	/nfs/dbraw/zinc/63/95/64/351639564.db2.gz	SIWJTAITQJAXHE-UHFFFAOYSA-N	-1	0	261.234	-0.514	10	30		CBEERM
Cc1cc(C#N)ccc1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	ZINC000230012441	352268848	/nfs/dbraw/zinc/26/88/48/352268848.db2.gz	WEGHDQQKJUEBTQ-LDYMZIIASA-N	-1	0	298.320	-0.021	10	30		CBEERM
C[C@@H](CNC(=O)C#CBr)c1nnn[n-]1	ZINC000307016650	352752922	/nfs/dbraw/zinc/75/29/22/352752922.db2.gz	PCMWGJSJVPRMKQ-YFKPBYRVSA-N	-1	0	258.079	-0.225	10	30		CBEERM
C[C@@H](C#N)CN(C)S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	ZINC000263055085	220261116	/nfs/dbraw/zinc/26/11/16/220261116.db2.gz	DVOQOTUPDAMGTL-IVZWLZJFSA-N	-1	0	289.357	-0.025	10	30		CBEERM
C[C@@H](O)[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)[O-]	ZINC000021506570	171308028	/nfs/dbraw/zinc/30/80/28/171308028.db2.gz	BUGVSDSLLYATNK-GMSGAONNSA-N	-1	0	284.293	-0.329	10	30		CBEERM
CN(CCC#N)S(=O)(=O)c1cnn(CCC(=O)[O-])c1	ZINC000035658950	172335362	/nfs/dbraw/zinc/33/53/62/172335362.db2.gz	WAYWAXYKPSKWSF-UHFFFAOYSA-N	-1	0	286.313	-0.108	10	30		CBEERM
COCCN(CCC#N)C(=O)NC(=O)CCC(=O)[O-]	ZINC000071231961	176092453	/nfs/dbraw/zinc/09/24/53/176092453.db2.gz	NUZQJHRALOADCK-UHFFFAOYSA-N	-1	0	271.273	-0.051	10	30		CBEERM
C=CCOCCCNS(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000656724824	420321267	/nfs/dbraw/zinc/32/12/67/420321267.db2.gz	UOPXJUOTJDKORL-UHFFFAOYSA-N	-1	0	289.313	-0.021	10	30		CBEERM
C[C@H](O)[C@@H](NS(=O)(=O)c1ccccc1C#N)C(=O)[O-]	ZINC000021053832	230164745	/nfs/dbraw/zinc/16/47/45/230164745.db2.gz	ZMQFFAWSOFZINY-OIBJUYFYSA-N	-1	0	284.293	-0.329	10	30		CBEERM
N#Cc1ccc(C(=O)N2C[C@@H](O)C[C@@H]2C(=O)[O-])nc1	ZINC000104229068	185936848	/nfs/dbraw/zinc/93/68/48/185936848.db2.gz	JISLPJVYPXZKHN-WCBMZHEXSA-N	-1	0	261.237	-0.387	10	30		CBEERM
C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(C#N)s1)C(=O)[O-]	ZINC000230322668	352272465	/nfs/dbraw/zinc/27/24/65/352272465.db2.gz	PJONCBJTAUITBL-YLWLKBPMSA-N	-1	0	290.322	-0.268	10	30		CBEERM
Cc1cc(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)ccc1C#N	ZINC000235235279	352286967	/nfs/dbraw/zinc/28/69/67/352286967.db2.gz	WPJHFKDOTGNTSG-LDYMZIIASA-N	-1	0	298.320	-0.021	10	30		CBEERM
CCOC(=O)/C=N/c1c(N)nc([S-])n(C)c1=O	ZINC000584659916	355034977	/nfs/dbraw/zinc/03/49/77/355034977.db2.gz	ZPGHCRMJBUKYPO-NYYWCZLTSA-N	-1	0	256.287	-0.083	10	30		CBEERM
N#Cc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])o1	ZINC000606301776	355738833	/nfs/dbraw/zinc/73/88/33/355738833.db2.gz	CSDDBWVEIMSCTJ-LURJTMIESA-N	-1	0	251.198	-0.790	10	30		CBEERM
C#CC[C@H](NC(=O)N(CCOC)CCOC)C(=O)[O-]	ZINC000161717563	220217849	/nfs/dbraw/zinc/21/78/49/220217849.db2.gz	WFFJVTFVLOWZMP-JTQLQIEISA-N	-1	0	272.301	-0.233	10	30		CBEERM
C=CCNC(=O)CN1CCC[C@]1(COC)C(=O)[O-]	ZINC000643879374	374455775	/nfs/dbraw/zinc/45/57/75/374455775.db2.gz	QWIRKYQVFSSTEM-LBPRGKRZSA-N	-1	0	256.302	-0.146	10	30		CBEERM
N#CCN(CC#N)C(=O)NC(=O)CCCC(=O)[O-]	ZINC000020423622	171190387	/nfs/dbraw/zinc/19/03/87/171190387.db2.gz	UDBSRRQMANJBCH-UHFFFAOYSA-N	-1	0	252.230	-0.173	10	30		CBEERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)CSCC#N)C1	ZINC000037455630	173220707	/nfs/dbraw/zinc/22/07/07/173220707.db2.gz	PTVOGOBPXBUBFU-HTQZYQBOSA-N	-1	0	258.299	-0.056	10	30		CBEERM
C[C@@H](C#N)CN(C)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000042461656	174751666	/nfs/dbraw/zinc/75/16/66/174751666.db2.gz	GAIPOQABMYJERX-BQBZGAKWSA-N	-1	0	256.262	-0.884	10	30		CBEERM
N#Cc1ccnc(S(=O)(=O)N2CCNC[C@H]2C(=O)[O-])c1	ZINC000095073803	303210740	/nfs/dbraw/zinc/21/07/40/303210740.db2.gz	MDLPRDGISUQQGP-VIFPVBQESA-N	-1	0	296.308	-1.000	10	30		CBEERM
C#CCN(CC#CC)S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000491784661	332347825	/nfs/dbraw/zinc/34/78/25/332347825.db2.gz	SXBCGUHLEYSHQR-UHFFFAOYSA-N	-1	0	281.293	-0.245	10	30		CBEERM
CCC[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)C(=O)[O-]	ZINC000263545603	656134982	/nfs/dbraw/zinc/13/49/82/656134982.db2.gz	GTNWPNVHVUVHBQ-MRVPVSSYSA-N	-1	0	280.284	-0.379	10	30		CBEERM
O=C(C[N-]C(=O)C(F)(F)F)ON1C(=O)CCC1=O	ZINC000002509800	351309078	/nfs/dbraw/zinc/30/90/78/351309078.db2.gz	RVYYWRRNCURCON-UHFFFAOYSA-N	-1	0	268.147	-0.728	10	30	in-vitro	CBEERM
C#CCOCCOCCOCC[P@](=O)([O-])O	ZINC000575440698	354935855	/nfs/dbraw/zinc/93/58/55/354935855.db2.gz	OUKZOEDGARPKKQ-UHFFFAOYSA-N	-1	0	252.203	-0.153	10	30		CBEERM
C#CC[C@@H](NS(=O)(=O)c1cn(C)cn1)C(=O)[O-]	ZINC000161259522	220217435	/nfs/dbraw/zinc/21/74/35/220217435.db2.gz	CFIPKJLFXIVTBR-SSDOTTSWSA-N	-1	0	257.271	-0.825	10	30		CBEERM
C#CC[C@@H](NS(=O)(=O)c1c[nH]c(C)n1)C(=O)[O-]	ZINC000161261828	220219007	/nfs/dbraw/zinc/21/90/07/220219007.db2.gz	YQTINIKBBGOMFD-SSDOTTSWSA-N	-1	0	257.271	-0.527	10	30		CBEERM
C#CC[C@@H](NS(=O)(=O)c1c(C)n[nH]c1C)C(=O)[O-]	ZINC000161254743	220219173	/nfs/dbraw/zinc/21/91/73/220219173.db2.gz	AZVXGXXUNPXQNM-MRVPVSSYSA-N	-1	0	271.298	-0.219	10	30		CBEERM
C=CCNC(=O)CN1CCC[C@@]1(COC)C(=O)[O-]	ZINC000643879373	374455826	/nfs/dbraw/zinc/45/58/26/374455826.db2.gz	QWIRKYQVFSSTEM-GFCCVEGCSA-N	-1	0	256.302	-0.146	10	30		CBEERM
C=CCOC[C@H](NC(=O)[C@@H]1CC(=O)N(C)C1)C(=O)[O-]	ZINC000262990271	220260908	/nfs/dbraw/zinc/26/09/08/220260908.db2.gz	LJDHXWNMKIXPAS-BDAKNGLRSA-N	-1	0	270.285	-0.763	10	30		CBEERM
C=CCCO[C@@H](C)C(=O)NCc1cn(CC(=O)[O-])nn1	ZINC000262818839	220258204	/nfs/dbraw/zinc/25/82/04/220258204.db2.gz	PIPQTIFZNXFUFU-VIFPVBQESA-N	-1	0	282.300	-0.040	10	30		CBEERM
C[C@H](C#N)CN(C)S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	ZINC000263055086	220261681	/nfs/dbraw/zinc/26/16/81/220261681.db2.gz	DVOQOTUPDAMGTL-OPRDCNLKSA-N	-1	0	289.357	-0.025	10	30		CBEERM
C#CCNS(=O)(=O)c1cnn(CCC(=O)[O-])c1	ZINC000035658936	172335023	/nfs/dbraw/zinc/33/50/23/172335023.db2.gz	BCIFATWPLXFVBH-UHFFFAOYSA-N	-1	0	257.271	-0.731	10	30		CBEERM
C[C@@H](C#N)CN(C)C(=O)N[C@H](CCC(N)=O)C(=O)[O-]	ZINC000042461708	174751602	/nfs/dbraw/zinc/75/16/02/174751602.db2.gz	YWSVICGGIRGIEY-JGVFFNPUSA-N	-1	0	270.289	-0.494	10	30		CBEERM
COCCN(CCC#N)C(=O)N[C@H](CCO)C(=O)[O-]	ZINC000071232471	176092524	/nfs/dbraw/zinc/09/25/24/176092524.db2.gz	NHMBPAREUHBOFN-SECBINFHSA-N	-1	0	273.289	-0.606	10	30		CBEERM
C=CC[C@@H](NC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000161692378	544475783	/nfs/dbraw/zinc/47/57/83/544475783.db2.gz	NXQXUVGFVMREEG-RKDXNWHRSA-N	-1	0	290.341	-0.156	10	30		CBEERM
O=C([O-])CN(CC(=O)NO)Cc1ccc([N+](=O)[O-])cc1	ZINC000090741762	180035467	/nfs/dbraw/zinc/03/54/67/180035467.db2.gz	UWPIDTMYKGDVLF-UHFFFAOYSA-N	-1	0	283.240	-0.013	10	30		CBEERM
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(C#N)nc1)C(=O)[O-]	ZINC000159544021	351964367	/nfs/dbraw/zinc/96/43/67/351964367.db2.gz	VOAASDWCTUBSOZ-HZGVNTEJSA-N	-1	0	285.281	-0.934	10	30		CBEERM
C[C@H](O)[C@@H](NS(=O)(=O)c1cncc(C#N)c1)C(=O)[O-]	ZINC000290516227	352676965	/nfs/dbraw/zinc/67/69/65/352676965.db2.gz	IVHWGVAPYVNQOD-IMTBSYHQSA-N	-1	0	285.281	-0.934	10	30		CBEERM
C=CC[C@H](NS(=O)(=O)CCOCC)C(=O)[O-]	ZINC000127541078	220209293	/nfs/dbraw/zinc/20/92/93/220209293.db2.gz	CLJZOSURVNVPSV-QMMMGPOBSA-N	-1	0	251.304	-0.028	10	30		CBEERM
C=CC[C@@H](NS(=O)(=O)CCOCC)C(=O)[O-]	ZINC000127541321	220208600	/nfs/dbraw/zinc/20/86/00/220208600.db2.gz	CLJZOSURVNVPSV-MRVPVSSYSA-N	-1	0	251.304	-0.028	10	30		CBEERM
C#CC[C@H](NS(=O)(=O)c1ccnn1C)C(=O)[O-]	ZINC000129766741	220208709	/nfs/dbraw/zinc/20/87/09/220208709.db2.gz	KOVWGLBDNPTENL-ZETCQYMHSA-N	-1	0	257.271	-0.825	10	30		CBEERM
C#CC[C@@H](NS(=O)(=O)c1ccnn1C)C(=O)[O-]	ZINC000129766991	220209714	/nfs/dbraw/zinc/20/97/14/220209714.db2.gz	KOVWGLBDNPTENL-SSDOTTSWSA-N	-1	0	257.271	-0.825	10	30		CBEERM
C#CC[C@H](NS(=O)(=O)c1cn(C)c(C)n1)C(=O)[O-]	ZINC000161254338	220217520	/nfs/dbraw/zinc/21/75/20/220217520.db2.gz	QVGNMLJRNQAEKC-QMMMGPOBSA-N	-1	0	271.298	-0.517	10	30		CBEERM
C=CCOC[C@@H](NC(=O)[C@H]1CC(=O)N(C)C1)C(=O)[O-]	ZINC000262990272	220261086	/nfs/dbraw/zinc/26/10/86/220261086.db2.gz	LJDHXWNMKIXPAS-DTWKUNHWSA-N	-1	0	270.285	-0.763	10	30		CBEERM
N#CCNC(=O)CS(=O)(=O)c1cccc(C(=O)[O-])c1	ZINC000037309945	173112570	/nfs/dbraw/zinc/11/25/70/173112570.db2.gz	IVNJALYSRDTGNL-UHFFFAOYSA-N	-1	0	282.277	-0.202	10	30		CBEERM
NS(=O)(=O)c1ccc(C=O)cc1C#CC(=O)[O-]	ZINC000757565865	582305625	/nfs/dbraw/zinc/30/56/25/582305625.db2.gz	BZABNYNEPVHNJS-UHFFFAOYSA-N	-1	0	253.235	-0.417	10	30		CBEERM
N#CCc1ccc(S(=O)(=O)N[C@H](CO)C(=O)[O-])cc1	ZINC000084397758	178883497	/nfs/dbraw/zinc/88/34/97/178883497.db2.gz	ZGUIKDGSJODDNR-SNVBAGLBSA-N	-1	0	284.293	-0.524	10	30		CBEERM
Cc1ccc(C#N)cc1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	ZINC000070430282	351640166	/nfs/dbraw/zinc/64/01/66/351640166.db2.gz	YUEHOWUOARFKNM-LDYMZIIASA-N	-1	0	298.320	-0.021	10	30		CBEERM
COC(=O)[C@H]1C[C@@H]1C(=O)Nc1nc(C#N)c(C#N)[n-]1	ZINC000171183556	352008672	/nfs/dbraw/zinc/00/86/72/352008672.db2.gz	JCXODEHLLIAOHV-WDSKDSINSA-N	-1	0	259.225	-0.099	10	30		CBEERM
C[C@H](O)[C@H](NS(=O)(=O)c1ccc(C#N)nc1)C(=O)[O-]	ZINC000159543578	351965034	/nfs/dbraw/zinc/96/50/34/351965034.db2.gz	VOAASDWCTUBSOZ-RCOVLWMOSA-N	-1	0	285.281	-0.934	10	30		CBEERM
C[C@@H](O)[C@@H](NS(=O)(=O)c1cncc(C#N)c1)C(=O)[O-]	ZINC000290516225	352677090	/nfs/dbraw/zinc/67/70/90/352677090.db2.gz	IVHWGVAPYVNQOD-HZGVNTEJSA-N	-1	0	285.281	-0.934	10	30		CBEERM
C=CCCCS(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	ZINC000291880083	220311165	/nfs/dbraw/zinc/31/11/65/220311165.db2.gz	MVUVNZCTPDWQLB-HTQZYQBOSA-N	-1	0	251.304	-0.294	10	30		CBEERM
C[C@H](O)[C@@H](NS(=O)(=O)Cc1ccccc1C#N)C(=O)[O-]	ZINC000021045645	171294202	/nfs/dbraw/zinc/29/42/02/171294202.db2.gz	FPDDGVHMZPHKEY-GZMMTYOYSA-N	-1	0	298.320	-0.188	10	30		CBEERM
O=C([O-])CNC(=O)CNC(=O)C#Cc1ccccc1	ZINC000035384308	172166474	/nfs/dbraw/zinc/16/64/74/172166474.db2.gz	DJJQIZVQLHPLDL-UHFFFAOYSA-N	-1	0	260.249	-0.645	10	30		CBEERM
C[C@H](O)[C@@H](NS(=O)(=O)Cc1cccc(C#N)c1)C(=O)[O-]	ZINC000037420753	173197681	/nfs/dbraw/zinc/19/76/81/173197681.db2.gz	UIFWWESYNDHQPJ-GZMMTYOYSA-N	-1	0	298.320	-0.188	10	30		CBEERM
C=C(Cn1cc(Br)c(=O)[nH]c1=O)C(=O)[O-]	ZINC000069907422	351632915	/nfs/dbraw/zinc/63/29/15/351632915.db2.gz	ODAFARUTOYNRGQ-UHFFFAOYSA-N	-1	0	275.058	-0.060	10	30		CBEERM
C=CC[C@@H](NS(=O)(=O)CCC(=O)OCC)C(=O)[O-]	ZINC000161282579	220218468	/nfs/dbraw/zinc/21/84/68/220218468.db2.gz	CLUWHGCVHXILPV-MRVPVSSYSA-N	-1	0	279.314	-0.112	10	30		CBEERM
C#CC[C@H](NS(=O)(=O)C[C@@H]1CCCO1)C(=O)[O-]	ZINC000161261976	220219159	/nfs/dbraw/zinc/21/91/59/220219159.db2.gz	YHPGIICPRPYAHV-IUCAKERBSA-N	-1	0	261.299	-0.439	10	30		CBEERM
C=CCOC[C@H](NC(=O)[C@H]1CC(=O)N(CC)C1)C(=O)[O-]	ZINC000263149811	220259945	/nfs/dbraw/zinc/25/99/45/220259945.db2.gz	XGRHCHAEXCMAOJ-UWVGGRQHSA-N	-1	0	284.312	-0.373	10	30		CBEERM
C=CCOCCCC(=O)NCc1cn(CC(=O)[O-])nn1	ZINC000262814482	220257510	/nfs/dbraw/zinc/25/75/10/220257510.db2.gz	OQLMTFOASHNQAN-UHFFFAOYSA-N	-1	0	282.300	-0.038	10	30		CBEERM
C#CCNS(=O)(=O)c1c(C)nn(CC(=O)[O-])c1C	ZINC000035658938	172336050	/nfs/dbraw/zinc/33/60/50/172336050.db2.gz	ZUMZKBJFTOECDN-UHFFFAOYSA-N	-1	0	271.298	-0.504	10	30		CBEERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)CSCC#N)C1	ZINC000037455632	173220799	/nfs/dbraw/zinc/22/07/99/173220799.db2.gz	PTVOGOBPXBUBFU-SFYZADRCSA-N	-1	0	258.299	-0.056	10	30		CBEERM
CCN(CCC#N)C(=O)NC(=O)COCC(=O)[O-]	ZINC000042451282	174744136	/nfs/dbraw/zinc/74/41/36/174744136.db2.gz	NFTISVAAONWDKE-UHFFFAOYSA-N	-1	0	257.246	-0.441	10	30		CBEERM
COC(=O)C[C@H](NC(=O)CSCC#N)C(=O)[O-]	ZINC000071337266	176128240	/nfs/dbraw/zinc/12/82/40/176128240.db2.gz	ZXYMRPSFAHBXSX-LURJTMIESA-N	-1	0	260.271	-0.624	10	30		CBEERM
N#Cc1ccnc(S(=O)(=O)N2CCNC[C@@H]2C(=O)[O-])c1	ZINC000095073802	303210659	/nfs/dbraw/zinc/21/06/59/303210659.db2.gz	MDLPRDGISUQQGP-SECBINFHSA-N	-1	0	296.308	-1.000	10	30		CBEERM
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccccc1C#N)C(=O)[O-]	ZINC000021053825	533794087	/nfs/dbraw/zinc/79/40/87/533794087.db2.gz	ZMQFFAWSOFZINY-GMSGAONNSA-N	-1	0	284.293	-0.329	10	30		CBEERM
C=C1C[C@@H]1C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000005157436	574412428	/nfs/dbraw/zinc/41/24/28/574412428.db2.gz	UYDZYCPIQSRXKU-VGMNWLOBSA-N	-1	0	270.285	-0.286	10	30	endogenous,in-man	CBEERM
COCCN(CCC#N)S(=O)(=O)CCC(=O)[O-]	ZINC000109374000	186250830	/nfs/dbraw/zinc/25/08/30/186250830.db2.gz	MTGHGBHAWCUOCO-UHFFFAOYSA-N	-1	0	264.303	-0.347	10	30		CBEERM
C=CCCOCCNS(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000231791442	352278255	/nfs/dbraw/zinc/27/82/55/352278255.db2.gz	RSQHSHGZFHKOME-UHFFFAOYSA-N	-1	0	289.313	-0.021	10	30		CBEERM
N#Cc1ccc(C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])o1	ZINC000606302039	355738891	/nfs/dbraw/zinc/73/88/91/355738891.db2.gz	WFHVKQZRXMCRAI-ZETCQYMHSA-N	-1	0	265.225	-0.400	10	30		CBEERM
N#Cc1ncn(CC(=O)N2C[C@@H]3CCC[C@]3(C(=O)[O-])C2)n1	ZINC000329347167	202293998	/nfs/dbraw/zinc/29/39/98/202293998.db2.gz	VKVHKPWYOOAZCT-ZANVPECISA-N	-1	0	289.295	-0.137	10	30		CBEERM
O=C([O-])[C@@H]1CSC(=c2nc3c(s2)=CC(=O)C=C3)N1	ZINC000255979882	372901474	/nfs/dbraw/zinc/90/14/74/372901474.db2.gz	IWJYWBVPCGUPLO-ZETCQYMHSA-N	-1	0	280.330	-0.625	10	30		CBEERM
C=CCOC[C@H](NC(=O)c1cnsn1)C(=O)[O-]	ZINC000263166513	220259827	/nfs/dbraw/zinc/25/98/27/220259827.db2.gz	YJZTZCKDUGLURO-ZETCQYMHSA-N	-1	0	257.271	-0.076	10	30		CBEERM
C=CCOC[C@@H](NC(=O)[C@@H]1CC(=O)N(CC)C1)C(=O)[O-]	ZINC000263149810	220259841	/nfs/dbraw/zinc/25/98/41/220259841.db2.gz	XGRHCHAEXCMAOJ-NXEZZACHSA-N	-1	0	284.312	-0.373	10	30		CBEERM
C#CCO[N-]C(=O)[C@H]1CCCN1S(=O)(=O)CCC	ZINC000291315701	220309449	/nfs/dbraw/zinc/30/94/49/220309449.db2.gz	SCFLOTKWQGIHMD-SNVBAGLBSA-N	-1	0	274.342	-0.128	10	30		CBEERM
O=C([O-])CNC(=O)[C@@H](CC(=O)NO)Cc1ccccc1	ZINC000005138919	170070014	/nfs/dbraw/zinc/07/00/14/170070014.db2.gz	BJIUVEHHZIJOGS-SNVBAGLBSA-N	-1	0	280.280	-0.058	10	30		CBEERM
CC(=O)Nc1ccc(C=Nn2c(=O)[n-][nH]c2=O)cc1	ZINC000006949559	170258603	/nfs/dbraw/zinc/25/86/03/170258603.db2.gz	CGCCEQBUAUSAMB-WUXMJOGZSA-N	-1	0	261.241	-0.295	10	30		CBEERM
N#Cc1ccc(C(=O)N[C@H](CC(N)=O)C(=O)[O-])cc1	ZINC000022163763	171365205	/nfs/dbraw/zinc/36/52/05/171365205.db2.gz	NKXCMTXGJLGMJN-SECBINFHSA-N	-1	0	261.237	-0.383	10	30		CBEERM
C[C@H](O)[C@H](NS(=O)(=O)Cc1cccc(C#N)c1)C(=O)[O-]	ZINC000037420748	173197569	/nfs/dbraw/zinc/19/75/69/173197569.db2.gz	UIFWWESYNDHQPJ-KWQFWETISA-N	-1	0	298.320	-0.188	10	30		CBEERM
C#CCN(C(=O)/C=C/C(=O)[O-])[C@@H]1CCS(=O)(=O)C1	ZINC000037835987	173793517	/nfs/dbraw/zinc/79/35/17/173793517.db2.gz	RKDFYOADEDBLKO-CDAZIORVSA-N	-1	0	271.294	-0.724	10	30		CBEERM
C=C[C@@H](C(=O)[O-])N1CCN(S(=O)(=O)N(C)C)CC1	ZINC000656761161	420321476	/nfs/dbraw/zinc/32/14/76/420321476.db2.gz	MSUVCQPVMKYVRT-VIFPVBQESA-N	-1	0	277.346	-0.950	10	30		CBEERM
CCC[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)C(=O)[O-]	ZINC000263545604	656134933	/nfs/dbraw/zinc/13/49/33/656134933.db2.gz	GTNWPNVHVUVHBQ-QMMMGPOBSA-N	-1	0	280.284	-0.379	10	30		CBEERM
C=CC[C@@H](NS(=O)(=O)CCCC(=O)OC)C(=O)[O-]	ZINC000161272153	220217398	/nfs/dbraw/zinc/21/73/98/220217398.db2.gz	CJWJDRNXCWACKJ-MRVPVSSYSA-N	-1	0	279.314	-0.112	10	30		CBEERM
C#CC[C@H](NS(=O)(=O)c1cnn(C)c1)C(=O)[O-]	ZINC000161257233	220218251	/nfs/dbraw/zinc/21/82/51/220218251.db2.gz	VDLWYNFKRBAAOK-QMMMGPOBSA-N	-1	0	257.271	-0.825	10	30		CBEERM
C#CC[C@@H](NS(=O)(=O)CCCC(=O)OC)C(=O)[O-]	ZINC000161242621	220218707	/nfs/dbraw/zinc/21/87/07/220218707.db2.gz	IVPZOHUXILHWEG-MRVPVSSYSA-N	-1	0	277.298	-0.665	10	30		CBEERM
C=CCOC[C@@H](NC(=O)[C@@H]1CC(=O)N(C)C1)C(=O)[O-]	ZINC000262990274	220261296	/nfs/dbraw/zinc/26/12/96/220261296.db2.gz	LJDHXWNMKIXPAS-RKDXNWHRSA-N	-1	0	270.285	-0.763	10	30		CBEERM
CCN(CCC#N)S(=O)(=O)N(C)[C@H](C)C(=O)[O-]	ZINC000263549215	220259820	/nfs/dbraw/zinc/25/98/20/220259820.db2.gz	JOOFAJMNBYOLFM-MRVPVSSYSA-N	-1	0	263.319	-0.128	10	30		CBEERM
C=CCOC[C@@H](NC(=O)c1cnsn1)C(=O)[O-]	ZINC000263166512	220261364	/nfs/dbraw/zinc/26/13/64/220261364.db2.gz	YJZTZCKDUGLURO-SSDOTTSWSA-N	-1	0	257.271	-0.076	10	30		CBEERM
C[C@@H](O)[C@@H](NS(=O)(=O)Cc1cccc(C#N)c1)C(=O)[O-]	ZINC000037420756	173197374	/nfs/dbraw/zinc/19/73/74/173197374.db2.gz	UIFWWESYNDHQPJ-LDYMZIIASA-N	-1	0	298.320	-0.188	10	30		CBEERM
CCN(CCC#N)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000042451494	174743882	/nfs/dbraw/zinc/74/38/82/174743882.db2.gz	KLMBMDWYFSZMQL-QMMMGPOBSA-N	-1	0	270.289	-0.350	10	30		CBEERM
C[C@H](C#N)CN(C)C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	ZINC000042462001	174752275	/nfs/dbraw/zinc/75/22/75/174752275.db2.gz	LWBWJDAFGIXAMB-HLTSFMKQSA-N	-1	0	255.274	-0.282	10	30		CBEERM
COC(=O)CON=C(C(=O)[O-])c1csc(N)n1	ZINC000255962039	328125899	/nfs/dbraw/zinc/12/58/99/328125899.db2.gz	AGFYEFQBXHONNW-UHFFFAOYSA-N	-1	0	259.243	-0.296	10	30		CBEERM
C=C1C[C@H]1C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000004097500	571685788	/nfs/dbraw/zinc/68/57/88/571685788.db2.gz	UYDZYCPIQSRXKU-CIUDSAMLSA-N	-1	0	270.285	-0.286	10	30	endogenous,in-man	CBEERM
C=CC[C@H](NS(=O)(=O)[C@@H](C)COC)C(=O)[O-]	ZINC000274974422	352550006	/nfs/dbraw/zinc/55/00/06/352550006.db2.gz	WRZWNAAYPSXWDN-YUMQZZPRSA-N	-1	0	251.304	-0.030	10	30		CBEERM
C#CCOCCOCCOCCOCCS(=O)(=O)[O-]	ZINC000575408830	354935432	/nfs/dbraw/zinc/93/54/32/354935432.db2.gz	WSJYOZNIORDONJ-UHFFFAOYSA-N	-1	0	296.341	-0.426	10	30		CBEERM
C#CCOCCOCCOCCOCCOCC(=O)[O-]	ZINC000575411054	354935545	/nfs/dbraw/zinc/93/55/45/354935545.db2.gz	QOUMZZIPISUGKO-UHFFFAOYSA-N	-1	0	290.312	-0.213	10	30		CBEERM
C#CC[C@H](NS(=O)(=O)c1c(C)n[nH]c1C)C(=O)[O-]	ZINC000161254612	220218860	/nfs/dbraw/zinc/21/88/60/220218860.db2.gz	AZVXGXXUNPXQNM-QMMMGPOBSA-N	-1	0	271.298	-0.219	10	30		CBEERM
C=CCOC[C@H](NC(=O)[C@H]1CC(=O)N(C)C1)C(=O)[O-]	ZINC000262990273	220260900	/nfs/dbraw/zinc/26/09/00/220260900.db2.gz	LJDHXWNMKIXPAS-IUCAKERBSA-N	-1	0	270.285	-0.763	10	30		CBEERM
CCN(CCC#N)S(=O)(=O)N(C)[C@@H](C)C(=O)[O-]	ZINC000263549216	220260975	/nfs/dbraw/zinc/26/09/75/220260975.db2.gz	JOOFAJMNBYOLFM-QMMMGPOBSA-N	-1	0	263.319	-0.128	10	30		CBEERM
C[C@H](O)[C@H](NS(=O)(=O)Cc1ccccc1C#N)C(=O)[O-]	ZINC000021045659	171293973	/nfs/dbraw/zinc/29/39/73/171293973.db2.gz	FPDDGVHMZPHKEY-KWQFWETISA-N	-1	0	298.320	-0.188	10	30		CBEERM
C[C@H](O)[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)[O-]	ZINC000021506576	171307913	/nfs/dbraw/zinc/30/79/13/171307913.db2.gz	BUGVSDSLLYATNK-XVKPBYJWSA-N	-1	0	284.293	-0.329	10	30		CBEERM
C=CCNS(=O)(=O)c1cnn(CCC(=O)[O-])c1	ZINC000035658933	172335250	/nfs/dbraw/zinc/33/52/50/172335250.db2.gz	LKHJJOUVYGKNHQ-UHFFFAOYSA-N	-1	0	259.287	-0.178	10	30		CBEERM
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(C#N)s1)C(=O)[O-]	ZINC000230322665	352272768	/nfs/dbraw/zinc/27/27/68/352272768.db2.gz	PJONCBJTAUITBL-SVGQVSJJSA-N	-1	0	290.322	-0.268	10	30		CBEERM
C#CCO[N-]C(=O)[C@@H]1CCCN1S(=O)(=O)CCC	ZINC000291315696	220309397	/nfs/dbraw/zinc/30/93/97/220309397.db2.gz	SCFLOTKWQGIHMD-JTQLQIEISA-N	-1	0	274.342	-0.128	10	30		CBEERM
O=C([O-])CNC(=O)[C@H](CC(=O)NO)Cc1ccccc1	ZINC000005138917	170069887	/nfs/dbraw/zinc/06/98/87/170069887.db2.gz	BJIUVEHHZIJOGS-JTQLQIEISA-N	-1	0	280.280	-0.058	10	30		CBEERM
C[C@@H](O)[C@@H](NS(=O)(=O)Cc1ccccc1C#N)C(=O)[O-]	ZINC000021045639	171294186	/nfs/dbraw/zinc/29/41/86/171294186.db2.gz	FPDDGVHMZPHKEY-LDYMZIIASA-N	-1	0	298.320	-0.188	10	30		CBEERM
C[C@H](O)[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)[O-]	ZINC000021506572	171308129	/nfs/dbraw/zinc/30/81/29/171308129.db2.gz	BUGVSDSLLYATNK-OIBJUYFYSA-N	-1	0	284.293	-0.329	10	30		CBEERM
C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)[O-]	ZINC000021520488	171315619	/nfs/dbraw/zinc/31/56/19/171315619.db2.gz	BZETZEQDUOFNJC-OIBJUYFYSA-N	-1	0	284.293	-0.329	10	30		CBEERM
N#Cc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])cc1	ZINC000022163767	171365223	/nfs/dbraw/zinc/36/52/23/171365223.db2.gz	NKXCMTXGJLGMJN-VIFPVBQESA-N	-1	0	261.237	-0.383	10	30		CBEERM
CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)CSCC#N)C1	ZINC000037455631	173220741	/nfs/dbraw/zinc/22/07/41/173220741.db2.gz	PTVOGOBPXBUBFU-JGVFFNPUSA-N	-1	0	258.299	-0.056	10	30		CBEERM
CCN(CCC#N)C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	ZINC000042451410	174744290	/nfs/dbraw/zinc/74/42/90/174744290.db2.gz	MLALIPHVKCBKHT-IUCAKERBSA-N	-1	0	255.274	-0.138	10	30		CBEERM
C[C@@H](C#N)CN(C)C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]	ZINC000042461556	174751663	/nfs/dbraw/zinc/75/16/63/174751663.db2.gz	LWBWJDAFGIXAMB-DJLDLDEBSA-N	-1	0	255.274	-0.282	10	30		CBEERM
C=C[C@H](C(=O)[O-])N1CCN(S(=O)(=O)N(C)C)CC1	ZINC000656761160	420321279	/nfs/dbraw/zinc/32/12/79/420321279.db2.gz	MSUVCQPVMKYVRT-SECBINFHSA-N	-1	0	277.346	-0.950	10	30		CBEERM
O=C(NCc1n[nH]c(=O)[n-]1)[C@H]1COCCN1CC(F)F	ZINC000329271413	303508563	/nfs/dbraw/zinc/50/85/63/303508563.db2.gz	IAHJNNRUBZJDNG-ZCFIWIBFSA-N	-1	0	291.258	-0.067	10	30		CBEERM
C#CC[C@H](NS(=O)(=O)CCC(=O)OCC)C(=O)[O-]	ZINC000161252781	220218650	/nfs/dbraw/zinc/21/86/50/220218650.db2.gz	NPJRPNQOAHHXCL-QMMMGPOBSA-N	-1	0	277.298	-0.665	10	30		CBEERM
C#CC[C@@H](NS(=O)(=O)c1cn(C)c(C)n1)C(=O)[O-]	ZINC000161254457	220219161	/nfs/dbraw/zinc/21/91/61/220219161.db2.gz	QVGNMLJRNQAEKC-MRVPVSSYSA-N	-1	0	271.298	-0.517	10	30		CBEERM
C#CC[C@@H](NS(=O)(=O)c1c[nH]nc1C)C(=O)[O-]	ZINC000161258561	220219183	/nfs/dbraw/zinc/21/91/83/220219183.db2.gz	ARLLDDSDKVXWFP-SSDOTTSWSA-N	-1	0	257.271	-0.527	10	30		CBEERM
C#CCNC(=O)CS(=O)(=O)c1ccc(C(=O)[O-])cc1	ZINC000037310004	173112702	/nfs/dbraw/zinc/11/27/02/173112702.db2.gz	UXNFQAIFYKRHSZ-UHFFFAOYSA-N	-1	0	281.289	-0.092	10	30		CBEERM
C[C@H](C#N)CN(C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	ZINC000042462005	174752103	/nfs/dbraw/zinc/75/21/03/174752103.db2.gz	LWBWJDAFGIXAMB-VGMNWLOBSA-N	-1	0	255.274	-0.282	10	30		CBEERM
C#CC[C@@H](NS(=O)(=O)C[C@@H]1CCCO1)C(=O)[O-]	ZINC000161262112	277696854	/nfs/dbraw/zinc/69/68/54/277696854.db2.gz	YHPGIICPRPYAHV-DTWKUNHWSA-N	-1	0	261.299	-0.439	10	30		CBEERM
C#CC[C@H](NS(=O)(=O)C[C@H]1CCCO1)C(=O)[O-]	ZINC000161262223	277698040	/nfs/dbraw/zinc/69/80/40/277698040.db2.gz	YHPGIICPRPYAHV-BDAKNGLRSA-N	-1	0	261.299	-0.439	10	30		CBEERM