smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCOC(=O)N[C@@H](CC(=O)[O-])C(=O)COc1cc2ccccc2cc1C(=O)Nc1ccccc1	ZINC000003810730	562928741	/nfs/dbraw/zinc/92/87/41/562928741.db2.gz	GSFWGLMSLVQPIC-NRFANRHFSA-N	-1	0	476.485	3.796	1	30		JHEFRM
CC(C)(C)c1ccc(CNC(=S)NCc2ccc([N-]S(C)(=O)=O)c([N+](=O)[O-])c2)cc1	ZINC000013672868	562982799	/nfs/dbraw/zinc/98/27/99/562982799.db2.gz	TVIVIPOVWYABKU-UHFFFAOYSA-N	-1	0	450.586	3.839	1	30		JHEFRM
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](C(=O)[O-])C(C)(C)C)cc1	ZINC000025965575	563020551	/nfs/dbraw/zinc/02/05/51/563020551.db2.gz	UFOIJGKLFSBQOT-QFIPXVFZSA-N	-1	0	460.534	3.513	1	30		JHEFRM
O=C1[N-]C(=O)[C@](CC#Cc2ccc(C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)S1	ZINC000026026285	563022117	/nfs/dbraw/zinc/02/21/17/563022117.db2.gz	AGPMHAMSTULYMP-SFHVURJKSA-N	-1	0	457.426	3.739	1	30		JHEFRM
O=C1[N-]C(=O)[C@](CC#Cc2ccc(OC(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)S1	ZINC000026026935	563022138	/nfs/dbraw/zinc/02/21/38/563022138.db2.gz	MUORLNFYBKQTKQ-SFHVURJKSA-N	-1	0	473.425	3.619	1	30		JHEFRM
CC(C)Oc1c(Br)c(Br)n(-c2ccccc2)c1C(=O)Nc1nnn[n-]1	ZINC000026269149	563025018	/nfs/dbraw/zinc/02/50/18/563025018.db2.gz	ILUORNVDZGGJAK-UHFFFAOYSA-N	-1	0	470.125	3.939	1	30		JHEFRM
O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)[N-]S(=O)(=O)c2ccc(F)cc2)no1)NO	ZINC000028701896	563074417	/nfs/dbraw/zinc/07/44/17/563074417.db2.gz	NYCSKDJIESBLAN-OAHLLOKOSA-N	-1	0	482.534	3.632	1	30		JHEFRM
CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2cn(CC(C)C)c3ccc(OC)cc23)C(=O)[O-])cc1	ZINC000035953234	563121585	/nfs/dbraw/zinc/12/15/85/563121585.db2.gz	FFAABIRLPNWOLW-DEOSSOPVSA-N	-1	0	498.601	3.682	1	30		JHEFRM
Cc1c(N2CCC3=C(C2)/C(=N/O)[C@H](C)CS3)c(N)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	ZINC000049778019	563203570	/nfs/dbraw/zinc/20/35/70/563203570.db2.gz	GEXJSPRRZAAEMM-AFWHTBIHSA-N	-1	0	454.552	3.603	1	30		JHEFRM
CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C2=N[S@](=O)O[N-]2)cc1	ZINC000013760704	562989580	/nfs/dbraw/zinc/98/95/80/562989580.db2.gz	HWXFEIHVCBECJM-DHUJRADRSA-N	-1	0	490.541	3.797	1	30		JHEFRM
CCCC[C@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)[O-])[C@@]2(C)C[C@@H]([C@H](C)C(O)O)C(=O)C=C12	ZINC000026473596	563028019	/nfs/dbraw/zinc/02/80/19/563028019.db2.gz	XRJZHQPAQPJSOX-CUUGPESSSA-N	-1	0	450.572	3.634	1	30		JHEFRM
O=C1[N-]C(=O)[C@](CC#Cc2ccc(Cl)cc2)(S(=O)(=O)c2ccc3ccccc3n2)S1	ZINC000038380609	563134059	/nfs/dbraw/zinc/13/40/59/563134059.db2.gz	TUFCYHGFXGQXSK-NRFANRHFSA-N	-1	0	456.932	3.783	1	30		JHEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)c1ccccc1-c1ccccc1	ZINC000040568418	563146275	/nfs/dbraw/zinc/14/62/75/563146275.db2.gz	JLAFRSDKPPUXJO-DHIUTWEWSA-N	-1	0	462.571	3.584	1	30		JHEFRM
C[C@]([NH3+])(COP(=O)([O-])[O-])C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3C#N)cc2)cc1	ZINC000040914916	563155361	/nfs/dbraw/zinc/15/53/61/563155361.db2.gz	BTUGHBMTIVGDKM-VWLOTQADSA-N	-1	0	495.472	3.612	1	30		JHEFRM
COCCCc1sc(S(=O)([O-])=NC(=O)Nc2ncc(Br)s2)cc1C	ZINC000045336330	563190238	/nfs/dbraw/zinc/19/02/38/563190238.db2.gz	JDPUXQSKWRFVOE-UHFFFAOYSA-N	-1	0	454.393	3.569	1	30		JHEFRM
Cc1cccc(C)c1OCc1nc2ccccc2c(=O)n1/N=C\c1ccc(OCC(=O)[O-])cc1	ZINC000004470285	194390542	/nfs/dbraw/zinc/39/05/42/194390542.db2.gz	NFYBBPRSJWLVMJ-VYYCAZPPSA-N	-1	0	457.486	3.938	1	30		JHEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])CCCC1	ZINC000013745113	562987911	/nfs/dbraw/zinc/98/79/11/562987911.db2.gz	HPOHWZYSJMJZSA-VXKWHMMOSA-N	-1	0	468.619	3.849	1	30		JHEFRM
CC(C)(C)NC(=NS(C)(=O)=O)Nc1cccc(C(=CCCCC(=O)[O-])c2cccnc2)c1	ZINC000013796609	562993240	/nfs/dbraw/zinc/99/32/40/562993240.db2.gz	JEILTEAKGWGOSO-UDWIEESQSA-N	-1	0	458.584	3.884	1	30		JHEFRM
CCc1cc(C)nn([C@H](C(=O)[N-]S(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c1=O	ZINC000026666658	563033057	/nfs/dbraw/zinc/03/30/57/563033057.db2.gz	UKUGWTYVQFDJIP-QHCPKHFHSA-N	-1	0	497.573	3.901	1	30		JHEFRM
CC(C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000027766298	563051639	/nfs/dbraw/zinc/05/16/39/563051639.db2.gz	GZYRWDGMLKVWBN-FKBYEOEOSA-N	-1	0	456.608	3.561	1	30		JHEFRM
COCCNS(=O)(=O)[N-]C(=O)CCCc1c2cc(C#N)ccc2[nH]c1-c1ccc(F)cc1	ZINC000029041467	563091772	/nfs/dbraw/zinc/09/17/72/563091772.db2.gz	CCQIMWXDQUFPQD-UHFFFAOYSA-N	-1	0	458.515	3.606	1	30		JHEFRM
CN(CCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)C(=O)CCCC[C@@H](S)CCS	ZINC000036757861	563130727	/nfs/dbraw/zinc/13/07/27/563130727.db2.gz	ALOQRLGFDCPDSP-MSOLQXFVSA-N	-1	0	470.682	3.597	1	30		JHEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)CC(c1ccccc1)c1ccccc1	ZINC000040568249	563146156	/nfs/dbraw/zinc/14/61/56/563146156.db2.gz	IUJUQVDBVVUVMO-LOSJGSFVSA-N	-1	0	490.625	3.825	1	30		JHEFRM
COC(=O)c1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1[N-]S(C)(=O)=O	ZINC000013672858	562982758	/nfs/dbraw/zinc/98/27/58/562982758.db2.gz	SGLSMYPQDFTZLD-UHFFFAOYSA-N	-1	0	463.625	3.718	1	30		JHEFRM
COCCOc1ccc(-c2ccc(S(=O)(=O)N[C@H](CC#Cc3ccccc3)C(=O)[O-])cc2)cc1	ZINC000013862417	563002761	/nfs/dbraw/zinc/00/27/61/563002761.db2.gz	NJHUORLPMNSFLB-RUZDIDTESA-N	-1	0	479.554	3.552	1	30		JHEFRM
CO[C@H](C#Cc1ccccc1)[C@H](NS(=O)(=O)c1ccc(-c2ccc(SC)cc2)cc1)C(=O)[O-]	ZINC000026012077	563021678	/nfs/dbraw/zinc/02/16/78/563021678.db2.gz	AXDNELHYOHIRLD-RPWUZVMVSA-N	-1	0	481.595	3.874	1	30		JHEFRM
COc1ccc(C2=C(C(=O)c3cc(OC)c(O)c(OC)c3)c3cc([O-])c(OC)cc3C2=O)cc1O	ZINC000028650960	563073959	/nfs/dbraw/zinc/07/39/59/563073959.db2.gz	QHGIRXSYNFCHHJ-UHFFFAOYSA-N	-1	0	478.453	3.828	1	30		JHEFRM
CCCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)([O-])OC[C@H](O)CO	ZINC000043562032	563170452	/nfs/dbraw/zinc/17/04/52/563170452.db2.gz	LGRMNMKRPIMXRT-NHCUHLMSSA-N	-1	0	456.557	3.942	1	30		JHEFRM
COc1ccc(/C=N\N=C2/NC(=O)[C@H](CC(=O)[O-])S2)cc1OCc1ccc(Cl)cc1Cl	ZINC000033430887	523458673	/nfs/dbraw/zinc/45/86/73/523458673.db2.gz	RPQLSLJHTBQUJZ-KAHAXHNDSA-N	-1	0	482.345	3.977	1	30		JHEFRM
COc1cc(OCC(CO)CO)c(-c2cccs2)cc1/C=C/C(=O)c1ccc(C(=O)[O-])cc1	ZINC000040584224	563146662	/nfs/dbraw/zinc/14/66/62/563146662.db2.gz	SVNVTGJFWCUDHN-CMDGGOBGSA-N	-1	0	468.527	3.998	1	30		JHEFRM
COc1cc(OC)c(C(=O)/C=C/c2ccccc2Br)c([O-])c1CN1CCOCC1	ZINC000045350881	563191717	/nfs/dbraw/zinc/19/17/17/563191717.db2.gz	OLZYIEOBLQZURE-BQYQJAHWSA-N	-1	0	462.340	3.900	1	30		JHEFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)c1ccc(C2CCCCC2)cc1	ZINC000061897936	563209894	/nfs/dbraw/zinc/20/98/94/563209894.db2.gz	CEYWGCPSNPEBDV-VWLOTQADSA-N	-1	0	465.575	3.716	3	30		JHEFRM
N#Cc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4c(=O)nc5ccccn5c4=O)[C@@H]3C(=O)[O-])cc2)cc1	ZINC000013525925	562971430	/nfs/dbraw/zinc/97/14/30/562971430.db2.gz	GQVFUZHQNCWOMM-SSPYTLHUSA-N	-1	0	498.564	3.667	1	30		JHEFRM
O=C1[N-]C(=O)[C@](CC#Cc2ccc(Cl)cc2)(S(=O)(=O)c2ccc(Br)cc2)S1	ZINC000040464992	563144135	/nfs/dbraw/zinc/14/41/35/563144135.db2.gz	QXNSGTUZSGECLM-SFHVURJKSA-N	-1	0	484.780	3.997	1	30		JHEFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2cccc(C#N)c2)CCN1C(=O)c1ccc(C2CCCCC2)cc1	ZINC000061907380	563210625	/nfs/dbraw/zinc/21/06/25/563210625.db2.gz	GHMOGHPOWVBETM-VWLOTQADSA-N	-1	0	465.575	3.716	3	30		JHEFRM
C=CCc1c2c(ccc1OCCC[P@@](=O)([O-])O)n(Cc1ccccc1)c(CC)c2CC(N)=O	ZINC000013605131	562978657	/nfs/dbraw/zinc/97/86/57/562978657.db2.gz	BBPAHYVIIUYPMG-UHFFFAOYSA-N	-1	0	470.506	3.955	1	30		JHEFRM
Cc1ccc(S(=O)(=O)[C@@]2(CC#Cc3ccc(C(F)(F)F)cc3)SC(=O)[N-]C2=O)cc1	ZINC000026028902	563022157	/nfs/dbraw/zinc/02/21/57/563022157.db2.gz	BDROVFVHXMVUHU-LJQANCHMSA-N	-1	0	453.463	3.909	1	30		JHEFRM
Cc1ccc(S(=O)(=O)[C@]2(CC#Cc3ccc(C(F)(F)F)cc3)SC(=O)[N-]C2=O)cc1	ZINC000026028908	563022267	/nfs/dbraw/zinc/02/22/67/563022267.db2.gz	BDROVFVHXMVUHU-IBGZPJMESA-N	-1	0	453.463	3.909	1	30		JHEFRM
CCCC[C@@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3ccsc3)nc2)C(=O)[O-])CCCC1	ZINC000026834724	563036488	/nfs/dbraw/zinc/03/64/88/563036488.db2.gz	FLYBPKUINQCIHV-WOJBJXKFSA-N	-1	0	489.663	3.840	1	30		JHEFRM
CS(=O)([O-])=NC(=O)NCCc1c2cc(Br)ccc2[nH]c1-c1ccc(F)cc1	ZINC000029041486	563091745	/nfs/dbraw/zinc/09/17/45/563091745.db2.gz	ASQXPPFKSBAWCP-UHFFFAOYSA-N	-1	0	454.321	3.742	1	30		JHEFRM
Cc1ccc(C#Cc2ccc([S@](=O)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1	ZINC000034801832	563115713	/nfs/dbraw/zinc/11/57/13/563115713.db2.gz	FAMUHUCWJMEIBQ-PBUKZNKTSA-N	-1	0	471.534	3.642	1	30		JHEFRM
CN(CCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)C(=O)CCCC[C@H](S)CCS	ZINC000036757859	563130717	/nfs/dbraw/zinc/13/07/17/563130717.db2.gz	ALOQRLGFDCPDSP-ROUUACIJSA-N	-1	0	470.682	3.597	1	30		JHEFRM
Cc1ccc(S(=O)(=O)[C@@]2(CC#Cc3ccc(Br)cc3)SC(=O)[N-]C2=O)cc1	ZINC000003822880	562929345	/nfs/dbraw/zinc/92/93/45/562929345.db2.gz	LXBRWNLPUFPAPP-LJQANCHMSA-N	-1	0	464.362	3.652	1	30		JHEFRM
COc1cc(C=Cc2cc([O-])c([C@H]3C(=O)C=C(C)O[C@@H]3c3ccc(O)c(O)c3)c(=O)o2)ccc1O	ZINC000013432704	562962291	/nfs/dbraw/zinc/96/22/91/562962291.db2.gz	LDTVSIZNVSZWDV-DSJLGJJVSA-N	-1	0	478.453	3.969	1	30		JHEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])CCCC1	ZINC000027200734	563041379	/nfs/dbraw/zinc/04/13/79/563041379.db2.gz	HPOHWZYSJMJZSA-YADHBBJMSA-N	-1	0	468.619	3.849	1	30		JHEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)CC(c1ccccc1)c1ccccc1	ZINC000040568247	563146216	/nfs/dbraw/zinc/14/62/16/563146216.db2.gz	IUJUQVDBVVUVMO-JWQCQUIFSA-N	-1	0	490.625	3.825	1	30		JHEFRM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(C2CC2)C2=C1C(=O)CC(C)(C)C2	ZINC000040894626	563153724	/nfs/dbraw/zinc/15/37/24/563153724.db2.gz	NPGRQAWXQPOZLD-QHCPKHFHSA-N	-1	0	459.468	3.922	1	30		JHEFRM
CC(C)c1ccc(S(=O)(=O)[N-]C(=O)[C@@H](c2ccc3c(c2)OCO3)n2nc3c(cc2=O)CCC3)cc1	ZINC000026668517	563033145	/nfs/dbraw/zinc/03/31/45/563033145.db2.gz	BWKIMMGYUTXUFD-XMMPIXPASA-N	-1	0	495.557	3.519	1	30		JHEFRM
CC(C)c1ccc(S(=O)(=O)[N-]C(=O)[C@H](c2ccc3c(c2)OCO3)n2nc(C3CC3)ccc2=O)cc1	ZINC000026674368	563033487	/nfs/dbraw/zinc/03/34/87/563033487.db2.gz	UHWISOFEHIBVSD-DEOSSOPVSA-N	-1	0	495.557	3.908	1	30		JHEFRM
C=CCN1C(=O)[C@@H]([C@H]2SC(=S)N(CCCCCC(=O)[O-])C2=O)c2cc(Br)ccc21	ZINC000028863713	563083508	/nfs/dbraw/zinc/08/35/08/563083508.db2.gz	ZRDHXNOVHBUNOH-IAGOWNOFSA-N	-1	0	497.436	3.939	1	30		JHEFRM
Cc1ccc(C#Cc2ccc([S@@](=O)[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1	ZINC000034801829	563115693	/nfs/dbraw/zinc/11/56/93/563115693.db2.gz	FAMUHUCWJMEIBQ-WOPWWUTRSA-N	-1	0	471.534	3.642	1	30		JHEFRM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(C2CC2)C2=C1C(=O)CC(C)(C)C2	ZINC000040894629	563153710	/nfs/dbraw/zinc/15/37/10/563153710.db2.gz	NPGRQAWXQPOZLD-HSZRJFAPSA-N	-1	0	459.468	3.922	1	30		JHEFRM
COc1cc(OC)c(C(=O)/C=C/c2ccccc2Br)c([O-])c1CN1CCN(C)CC1	ZINC000045350728	563191764	/nfs/dbraw/zinc/19/17/64/563191764.db2.gz	OXUZBRCWJXAJSH-CMDGGOBGSA-N	-1	0	475.383	3.815	1	30		JHEFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)[C@]2(C)CCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)nc1	ZINC000061903752	563210129	/nfs/dbraw/zinc/21/01/29/563210129.db2.gz	FXRPEVJYZYSIOU-NRFANRHFSA-N	-1	0	461.971	3.802	3	30		JHEFRM
CS(=O)(=O)c1ccc(/C(=N\OCCCCC(=O)[O-])[C@@H](Cc2ccccc2)n2ccnc2)cc1	ZINC000013738913	562986594	/nfs/dbraw/zinc/98/65/94/562986594.db2.gz	HUEHGTXCHOBDGH-GLOZLRHISA-N	-1	0	469.563	3.746	1	30		JHEFRM
Cc1cc(=O)n([C@H](C(=O)[N-]S(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)nc1C	ZINC000026673051	563033427	/nfs/dbraw/zinc/03/34/27/563033427.db2.gz	ZIHJYKMKQYKSMO-QHCPKHFHSA-N	-1	0	483.546	3.647	1	30		JHEFRM
COc1ccc(S(=O)(=O)[N-]C(=O)c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)cc1	ZINC000028701892	563074475	/nfs/dbraw/zinc/07/44/75/563074475.db2.gz	NPTZLRNWPJSALA-MRXNPFEDSA-N	-1	0	494.570	3.501	1	30		JHEFRM
N#Cc1ccc(N2CCN(c3nnc(Cc4ccc(C(=O)[O-])cc4)c4ccccc43)CC2)nc1	ZINC000040973287	563161490	/nfs/dbraw/zinc/16/14/90/563161490.db2.gz	AOFZFQXTMXXBDW-UHFFFAOYSA-N	-1	0	450.502	3.512	1	30		JHEFRM
Cc1ccc(-c2ccc(=O)n(-c3ccc(S(=O)([O-])=NC(=O)NC4CCCCC4)cc3)n2)cc1	ZINC000043019101	563164789	/nfs/dbraw/zinc/16/47/89/563164789.db2.gz	OFFYPFKOLWBHJC-UHFFFAOYSA-N	-1	0	466.563	3.733	1	30		JHEFRM
CCCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)([O-])OC[C@@H](O)CO	ZINC000043562018	563170377	/nfs/dbraw/zinc/17/03/77/563170377.db2.gz	LGRMNMKRPIMXRT-LEWJYISDSA-N	-1	0	456.557	3.942	1	30		JHEFRM
COc1ccc(/C=N\N=C2/NC(=O)[C@@H](CC(=O)[O-])S2)cc1OCc1ccc(Cl)cc1Cl	ZINC000033430884	523458207	/nfs/dbraw/zinc/45/82/07/523458207.db2.gz	RPQLSLJHTBQUJZ-LFNBSXNCSA-N	-1	0	482.345	3.977	1	30		JHEFRM
O=C1[N-]C(=O)[C@@](CC#Cc2ccc(Br)cc2)(S(=O)(=O)c2ccc(Cl)cc2)S1	ZINC000026027796	563022136	/nfs/dbraw/zinc/02/21/36/563022136.db2.gz	RKOPZYQJSWBFEL-GOSISDBHSA-N	-1	0	484.780	3.997	1	30		JHEFRM
Cc1ccc(=O)n([C@H](C(=O)[N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)OCO3)n1	ZINC000026673422	563033398	/nfs/dbraw/zinc/03/33/98/563033398.db2.gz	JWRXFEVWAHBSDU-QFIPXVFZSA-N	-1	0	483.546	3.513	1	30		JHEFRM
CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(CC(C)C)c3ccc(OC)cc23)C(=O)[O-])cc1	ZINC000035953235	563121575	/nfs/dbraw/zinc/12/15/75/563121575.db2.gz	FFAABIRLPNWOLW-XMMPIXPASA-N	-1	0	498.601	3.682	1	30		JHEFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)Cc1ccc(Br)cc1	ZINC000013911090	563004536	/nfs/dbraw/zinc/00/45/36/563004536.db2.gz	YATUWTZHJUBQRZ-BEFAXECRSA-N	-1	0	461.381	3.831	1	30		JHEFRM
CCN(CCC#N)C(=S)N(C[C@H]1CCOC1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)nc1	ZINC000036184793	563123804	/nfs/dbraw/zinc/12/38/04/563123804.db2.gz	RVWURLOHGAYONF-CYBMUJFWSA-N	-1	0	484.466	3.757	1	30		JHEFRM
CCCCCCCCCCCC/C=C\[C@@H](SC[C@H]([NH3+])C(=O)NCC(=O)[O-])[C@@H](O)CCC(=O)[O-]	ZINC000042784634	563162759	/nfs/dbraw/zinc/16/27/59/563162759.db2.gz	GAXVUDYIUJUDBE-UIIMSYQSSA-N	-1	0	488.691	3.709	1	30		JHEFRM
CCCCCCCCCCCC/C=C/[C@H](SC[C@H]([NH3+])C(=O)NCC(=O)[O-])[C@@H](O)CCC(=O)[O-]	ZINC000043677237	563170958	/nfs/dbraw/zinc/17/09/58/563170958.db2.gz	GAXVUDYIUJUDBE-XHTVIRLASA-N	-1	0	488.691	3.709	1	30		JHEFRM
CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1ccc(C#N)cc1)CCc1cc(O)c([O-])c(O)c1-2	ZINC000001628473	562921756	/nfs/dbraw/zinc/92/17/56/562921756.db2.gz	PCAROGRDFPJYNB-SFHVURJKSA-N	-1	0	460.511	3.841	1	30		JHEFRM
CC(=O)Nc1nc(C)c(S(=O)([O-])=NC(=O)N2c3ccccc3CCc3ccccc32)s1	ZINC000006017982	562936381	/nfs/dbraw/zinc/93/63/81/562936381.db2.gz	KNKOOUJHJGHGGO-UHFFFAOYSA-N	-1	0	456.549	3.950	1	30		JHEFRM
Cc1cccc(C[C@H](Nc2ccccc2)C(=O)N[C@H](C#N)COCc2ccc(C(=O)[O-])cc2)c1	ZINC000013587586	562977183	/nfs/dbraw/zinc/97/71/83/562977183.db2.gz	CYMHTKKOUMCVCF-RPBOFIJWSA-N	-1	0	457.530	3.942	1	30		JHEFRM
Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])cc2)cc1	ZINC000013778430	562991238	/nfs/dbraw/zinc/99/12/38/562991238.db2.gz	ROOYIIGYFULNCM-RUZDIDTESA-N	-1	0	458.539	3.850	1	30		JHEFRM
Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)[C@H](C#N)c2ccc3c(c2)OCO3)c1Cl	ZINC000013815669	562996321	/nfs/dbraw/zinc/99/63/21/562996321.db2.gz	FZGJAAGAWQAEIB-LLVKDONJSA-N	-1	0	465.896	3.718	1	30		JHEFRM
O=C1[N-]C(=O)[C@@](CC#Cc2ccc(OC(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)S1	ZINC000026026928	563022125	/nfs/dbraw/zinc/02/21/25/563022125.db2.gz	MUORLNFYBKQTKQ-GOSISDBHSA-N	-1	0	473.425	3.619	1	30		JHEFRM
CC(C)Cc1ccc([C@@H](C)C(=O)[N-]S(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)cc1	ZINC000028468247	563065164	/nfs/dbraw/zinc/06/51/64/563065164.db2.gz	KLKXPWKCRQMKEO-QGZVFWFLSA-N	-1	0	456.564	3.961	1	30		JHEFRM
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4CS)c3O)nc2c1	ZINC000028570002	563070587	/nfs/dbraw/zinc/07/05/87/563070587.db2.gz	LRTUWBVINGXQCQ-MRXNPFEDSA-N	-1	0	490.541	3.959	1	30		JHEFRM
CC1(C)NC(=O)N(C/C(COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)=N/[O-])C1=O	ZINC000028821530	563080674	/nfs/dbraw/zinc/08/06/74/563080674.db2.gz	XRXOKKLROFIKEH-YSMPRRRNSA-N	-1	0	451.401	3.792	1	30		JHEFRM
Cn1c(C(=O)n2[n-]c(=O)c3cc(C#N)ccc32)cc2cccc(S(=O)(=O)c3ccccc3)c21	ZINC000040379642	563137280	/nfs/dbraw/zinc/13/72/80/563137280.db2.gz	BNFOTWPJPPNAIY-UHFFFAOYSA-N	-1	0	456.483	3.627	1	30		JHEFRM
CO/N=C1/C2=C(CCN(c3c(N)cc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3C)C2)SC[C@@H]1C	ZINC000049793603	563203972	/nfs/dbraw/zinc/20/39/72/563203972.db2.gz	ZNRMJFHMJAFXTN-FGXUQTDGSA-N	-1	0	468.579	3.775	1	30		JHEFRM
COc1cc2c(cc1OC)[C@H]([C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)[O-])CC2	ZINC000013444232	562963884	/nfs/dbraw/zinc/96/38/84/562963884.db2.gz	HIBPIVPWRILCNY-QFUCXCTJSA-N	-1	0	468.575	3.573	1	30		JHEFRM
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])cc1	ZINC000025963625	563020610	/nfs/dbraw/zinc/02/06/10/563020610.db2.gz	JSGCIQKUQXHVMG-AREMUKBSSA-N	-1	0	494.551	3.709	1	30		JHEFRM
CCC[C@@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])CCCC1	ZINC000026172962	563023458	/nfs/dbraw/zinc/02/34/58/563023458.db2.gz	MJEAJLOGMRNZPB-FCHUYYIVSA-N	-1	0	468.619	3.993	1	30		JHEFRM
CC(C)(C)c1ccc(CN(O)C(=S)NCc2ccc([N-]S(C)(=O)=O)c([N+](=O)[O-])c2)cc1	ZINC000028460314	563064539	/nfs/dbraw/zinc/06/45/39/563064539.db2.gz	DSMHVKTWZARQQJ-UHFFFAOYSA-N	-1	0	466.585	3.941	1	30		JHEFRM
CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)N1CCCCCC1)CC(C)(C)CC2	ZINC000028565369	563069386	/nfs/dbraw/zinc/06/93/86/563069386.db2.gz	ZFIIHLHNNWIGBS-UHFFFAOYSA-N	-1	0	457.618	3.886	1	30		JHEFRM
CN(C)S(=O)(=O)c1c(Cl)ccc(NC(=NC#N)Nc2ccccc2C(F)(F)F)c1[O-]	ZINC000036143832	563122744	/nfs/dbraw/zinc/12/27/44/563122744.db2.gz	NEZMHIVTYRWBEX-UHFFFAOYSA-N	-1	0	461.853	3.676	1	30		JHEFRM
C[C@@H](CNC(=O)c1ccccc1O)/N=C/c1cc(Br)cc(Br)c1[O-]	ZINC000049112233	563202427	/nfs/dbraw/zinc/20/24/27/563202427.db2.gz	AHXIYODCAXTIKX-YPZZKDGISA-N	-1	0	456.134	3.860	1	30		JHEFRM
Cc1c(N2CCC3=C(C2)/C(=N/O)[C@@H](C)CS3)c(N)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	ZINC000049778020	563203543	/nfs/dbraw/zinc/20/35/43/563203543.db2.gz	GEXJSPRRZAAEMM-IYIULGAHSA-N	-1	0	454.552	3.603	1	30		JHEFRM
CO/N=C1/C2=C(CCN(c3c(N)cc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3C)C2)SC[C@H]1C	ZINC000049793602	563203974	/nfs/dbraw/zinc/20/39/74/563203974.db2.gz	ZNRMJFHMJAFXTN-YBYUCMOYSA-N	-1	0	468.579	3.775	1	30		JHEFRM
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](C(=O)[O-])c2ccc(F)cc2)cc1	ZINC000013740754	562986851	/nfs/dbraw/zinc/98/68/51/562986851.db2.gz	BTHRUYAJJZUCTB-RUZDIDTESA-N	-1	0	498.514	3.566	1	30		JHEFRM
CCCC[C@@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)[O-])[C@@]2(C)C[C@@H]([C@@H](C)C(O)O)C(=O)C=C12	ZINC000026473571	563028020	/nfs/dbraw/zinc/02/80/20/563028020.db2.gz	XRJZHQPAQPJSOX-VPXOTZCPSA-N	-1	0	450.572	3.634	1	30		JHEFRM
COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(NC(=O)[C@@H](S)C(C)C)CCCC2)C(=O)[O-])cc1	ZINC000027202016	563041449	/nfs/dbraw/zinc/04/14/49/563041449.db2.gz	ISGSIHDOIVOYOM-GMAHTHKFSA-N	-1	0	498.645	3.858	1	30		JHEFRM
C=CCc1c(OC[C@H](O)COc2ccc3c(=O)cc(C(=O)[O-])oc3c2CC=C)ccc(C(C)=O)c1O	ZINC000039213239	563136373	/nfs/dbraw/zinc/13/63/73/563136373.db2.gz	DJSWBZGTSRYLEH-INIZCTEOSA-N	-1	0	494.496	3.675	1	30		JHEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=S)N=NC(C)c4ccccc4)CC3)cc21	ZINC000040556699	563145303	/nfs/dbraw/zinc/14/53/03/563145303.db2.gz	VJUVEFLZWAYPJZ-YUMHPJSZSA-N	-1	0	495.580	3.691	1	30		JHEFRM
CCOc1cc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCC(=O)[O-]	ZINC000030295850	520646034	/nfs/dbraw/zinc/64/60/34/520646034.db2.gz	XAOMYCGKOHNYJF-QQXSKIMKSA-N	-1	0	491.552	3.914	1	30		JHEFRM
CN(C)c1ccc2c(c1)CC[C@@H]2[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013444263	562963892	/nfs/dbraw/zinc/96/38/92/562963892.db2.gz	MRVQIUAKKUQTTP-FUDKSRODSA-N	-1	0	451.592	3.622	1	30		JHEFRM
O=C(NCCc1ccc(-c2ccccc2)cc1)[C@H](CC#Cc1ccc(F)cc1F)NC[P@](=O)([O-])O	ZINC000013779386	562991518	/nfs/dbraw/zinc/99/15/18/562991518.db2.gz	JWOKQGCIQICHIX-VWLOTQADSA-N	-1	0	498.466	3.826	1	30		JHEFRM
Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)[C@@H](C#N)c2ccc3c(c2)OCO3)c1Cl	ZINC000013815664	562996384	/nfs/dbraw/zinc/99/63/84/562996384.db2.gz	FZGJAAGAWQAEIB-NSHDSACASA-N	-1	0	465.896	3.718	1	30		JHEFRM
CCCC[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccsc3)nc2)C(=O)[O-])CCCC1	ZINC000013859936	563001811	/nfs/dbraw/zinc/00/18/11/563001811.db2.gz	FLYBPKUINQCIHV-PMACEKPBSA-N	-1	0	489.663	3.840	1	30		JHEFRM
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](C(=O)[O-])C(C)(C)C)c(F)c1	ZINC000025964964	563020574	/nfs/dbraw/zinc/02/05/74/563020574.db2.gz	ZNACQPHZLGKJEZ-QHCPKHFHSA-N	-1	0	492.551	3.960	1	30		JHEFRM
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](C(=O)[O-])c2ccccc2)cc1	ZINC000025964164	563020641	/nfs/dbraw/zinc/02/06/41/563020641.db2.gz	AIVKSVVGOBYYHG-RUZDIDTESA-N	-1	0	480.524	3.839	1	30		JHEFRM
CC(C)c1ccc(S(=O)(=O)[N-]C(=O)[C@H](c2ccc3c(c2)OCO3)n2nc3c(cc2=O)CCC3)cc1	ZINC000026668521	563033148	/nfs/dbraw/zinc/03/31/48/563033148.db2.gz	BWKIMMGYUTXUFD-DEOSSOPVSA-N	-1	0	495.557	3.519	1	30		JHEFRM
CC(C)C[C@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3ccsc3)nc2)C(=O)[O-])CCCC1	ZINC000026825318	563035996	/nfs/dbraw/zinc/03/59/96/563035996.db2.gz	ZNGXLYHLOLWISP-UXHICEINSA-N	-1	0	489.663	3.696	1	30		JHEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccccc2-c2ccccc2)C(=O)[O-])CCCC1	ZINC000027209406	563041891	/nfs/dbraw/zinc/04/18/91/563041891.db2.gz	TVWOCEQACUVUJK-VXKWHMMOSA-N	-1	0	468.619	3.849	1	30		JHEFRM
C#CCOC(=O)N(CC(=O)[O-])C(=O)c1c(Br)ccc2c1ccc(OC)c2C(F)(F)F	ZINC000028363538	563061847	/nfs/dbraw/zinc/06/18/47/563061847.db2.gz	PNRNRHPUOKENCX-UHFFFAOYSA-N	-1	0	488.212	3.926	1	30		JHEFRM
C[C@]([NH3+])(COP(=O)([O-])[O-])C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C#N)c1	ZINC000049067816	563200821	/nfs/dbraw/zinc/20/08/21/563200821.db2.gz	YIQNROYJCYQWIM-VWLOTQADSA-N	-1	0	495.472	3.612	1	30		JHEFRM
CN(C)c1ccc2c(c1)CC[C@@H]2[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013444257	562963866	/nfs/dbraw/zinc/96/38/66/562963866.db2.gz	MRVQIUAKKUQTTP-XJUOHMSHSA-N	-1	0	451.592	3.622	1	30		JHEFRM
Cc1cc(C)c(=O)n([C@H](C(=O)[N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)OCO3)n1	ZINC000026671712	563033287	/nfs/dbraw/zinc/03/32/87/563033287.db2.gz	JBVQBIGPUYFMOR-QFIPXVFZSA-N	-1	0	497.573	3.821	1	30		JHEFRM
CC(C)c1ccc(S(=O)(=O)[N-]C(=O)[C@@H](c2ccc3c(c2)OCO3)n2nc(C3CC3)ccc2=O)cc1	ZINC000026674365	563033491	/nfs/dbraw/zinc/03/34/91/563033491.db2.gz	UHWISOFEHIBVSD-XMMPIXPASA-N	-1	0	495.557	3.908	1	30		JHEFRM
CC(C)N(CCCCOCC(=O)[N-]S(N)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1	ZINC000028875900	563084361	/nfs/dbraw/zinc/08/43/61/563084361.db2.gz	DTAZFCSLWIEAQP-UHFFFAOYSA-N	-1	0	497.621	3.982	1	30		JHEFRM
CC(C)C[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)[O-])[C@H](CSc1ccccc1)C(=O)NO	ZINC000040393168	563138272	/nfs/dbraw/zinc/13/82/72/563138272.db2.gz	BLTVGRLFBAPWPF-FKBYEOEOSA-N	-1	0	472.607	3.717	1	30		JHEFRM
CO/N=C1\CCSC2=C1CN(c1c(N)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c1C)CC2	ZINC000049777971	563203547	/nfs/dbraw/zinc/20/35/47/563203547.db2.gz	XXMFJGKILVJUCC-XIEYBQDHSA-N	-1	0	454.552	3.529	1	30		JHEFRM
N#CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3ccnc4ccccc43)cc2)C(=O)[O-])CCCC1	ZINC000013443122	562963808	/nfs/dbraw/zinc/96/38/08/562963808.db2.gz	PHCZVWXYXCDFOW-QFIPXVFZSA-N	-1	0	456.502	3.683	1	30		JHEFRM
CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C2=N[S@@](=O)O[N-]2)cc1	ZINC000013760705	562989597	/nfs/dbraw/zinc/98/95/97/562989597.db2.gz	HWXFEIHVCBECJM-PGUFJCEWSA-N	-1	0	490.541	3.797	1	30		JHEFRM
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccccc2[N+](=O)[O-])s1	ZINC000013778435	562991253	/nfs/dbraw/zinc/99/12/53/562991253.db2.gz	ZMQMSFHTPLCGRT-HXUWFJFHSA-N	-1	0	495.538	3.512	1	30		JHEFRM
Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Cc2cc3c(cc2C#N)OCO3)c1Cl	ZINC000013815829	562996440	/nfs/dbraw/zinc/99/64/40/562996440.db2.gz	OZRQEMUTNMRJTM-UHFFFAOYSA-N	-1	0	465.896	3.525	1	30		JHEFRM
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](C(=O)[O-])c2cccc(O)c2)cc1	ZINC000025965238	563020608	/nfs/dbraw/zinc/02/06/08/563020608.db2.gz	DMHLZHOVNVYDRY-RUZDIDTESA-N	-1	0	496.523	3.545	1	30		JHEFRM
Cc1cc(=O)n([C@@H](C(=O)[N-]S(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)nc1C	ZINC000026673048	563033399	/nfs/dbraw/zinc/03/33/99/563033399.db2.gz	ZIHJYKMKQYKSMO-HSZRJFAPSA-N	-1	0	483.546	3.647	1	30		JHEFRM
COc1cc(C#N)c(NC(=O)c2sccc2S(=O)(=O)[N-]c2onc(C)c2Cl)cc1OC	ZINC000001893333	562924009	/nfs/dbraw/zinc/92/40/09/562924009.db2.gz	DDLQURLFWCNWJP-UHFFFAOYSA-N	-1	0	482.927	3.640	1	30		JHEFRM
O=C([O-])[C@@H](CC#Cc1ccccc1)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1	ZINC000013862434	563002829	/nfs/dbraw/zinc/00/28/29/563002829.db2.gz	ZCJYXMGAZICHPN-JOCHJYFZSA-N	-1	0	482.945	3.766	1	30		JHEFRM
CCCc1ccc(=O)n([C@H](C(=O)[N-]S(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)n1	ZINC000026668650	563033200	/nfs/dbraw/zinc/03/32/00/563033200.db2.gz	NLWXTHVZOHIXKQ-DEOSSOPVSA-N	-1	0	497.573	3.983	1	30		JHEFRM
COc1cc(C#N)c(NC(=O)c2sccc2S(=O)(=O)[N-]c2onc(C)c2Cl)c(OC)c1	ZINC000029411208	563103244	/nfs/dbraw/zinc/10/32/44/563103244.db2.gz	GRYXLLNIHXLZBP-UHFFFAOYSA-N	-1	0	482.927	3.640	1	30		JHEFRM
COc1c2occc2c(OC)c2c(=O)c(S(=O)([O-])=NC(=O)Nc3ccc(Cl)cc3)coc12	ZINC000001639093	562922120	/nfs/dbraw/zinc/92/21/20/562922120.db2.gz	JZAAKSWCNUGBMT-UHFFFAOYSA-N	-1	0	478.866	3.925	1	30		JHEFRM
COc1ccc(-c2c(C#N)c(-c3ccccc3)n([N-]S(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1	ZINC000001650956	562922435	/nfs/dbraw/zinc/92/24/35/562922435.db2.gz	JZQSHLYVQKSOGS-UHFFFAOYSA-N	-1	0	482.521	3.867	1	30		JHEFRM
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccc([N+](=O)[O-])cc2)s1	ZINC000013778433	562991212	/nfs/dbraw/zinc/99/12/12/562991212.db2.gz	DIYSOYKZARVATO-OAQYLSRUSA-N	-1	0	495.538	3.512	1	30		JHEFRM
Cc1ccccc1C#Cc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])s1	ZINC000013797358	562993434	/nfs/dbraw/zinc/99/34/34/562993434.db2.gz	LPSDGPPONMJJGK-JOCHJYFZSA-N	-1	0	464.568	3.912	1	30		JHEFRM
CCCC[C@@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccsc3)nc2)C(=O)[O-])CCCC1	ZINC000013859937	563001814	/nfs/dbraw/zinc/00/18/14/563001814.db2.gz	FLYBPKUINQCIHV-VQTJNVASSA-N	-1	0	489.663	3.840	1	30		JHEFRM
CC=CC=CC(=O)C1C(=O)[C@]2(C)C(=O)[C@](C)(O)[C@H]1[C@H]([C@]1(C)OC([O-])=C(C)C1=O)[C@H]2C(=O)C=CC=CC	ZINC000017545507	563014231	/nfs/dbraw/zinc/01/42/31/563014231.db2.gz	WHVXMJOXKCTZQN-UPGUNZDBSA-N	-1	0	496.556	3.551	1	30		JHEFRM
CCCc1ccc(=O)n([C@@H](C(=O)[N-]S(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)n1	ZINC000026668645	563033194	/nfs/dbraw/zinc/03/31/94/563033194.db2.gz	NLWXTHVZOHIXKQ-XMMPIXPASA-N	-1	0	497.573	3.983	1	30		JHEFRM
N#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCc4cc(Cl)ccc43)cc2)c(C(=O)[O-])c1	ZINC000028953226	563087864	/nfs/dbraw/zinc/08/78/64/563087864.db2.gz	RLTFTFSZWVMEOT-UHFFFAOYSA-N	-1	0	481.917	3.914	1	30		JHEFRM
CS(=O)(=O)c1ccc(/C(=N\OCCCCC(=O)[O-])[C@H](Cc2ccccc2)n2ccnc2)cc1	ZINC000013738914	562986556	/nfs/dbraw/zinc/98/65/56/562986556.db2.gz	HUEHGTXCHOBDGH-PEGRNHCYSA-N	-1	0	469.563	3.746	1	30		JHEFRM
CC(C)C[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccsc3)nc2)C(=O)[O-])CCCC1	ZINC000013859933	563001861	/nfs/dbraw/zinc/00/18/61/563001861.db2.gz	ZNGXLYHLOLWISP-PMACEKPBSA-N	-1	0	489.663	3.696	1	30		JHEFRM
COc1ccc(C/C(=N/[O-])C(=O)NCCc2ccc(O)c(Br)c2)cc1Br	ZINC000015268944	563011472	/nfs/dbraw/zinc/01/14/72/563011472.db2.gz	KOXDPWRJBODQLS-JCMHNJIXSA-N	-1	0	486.160	3.657	1	30		JHEFRM
CO[C@H](C#Cc1ccccc1)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(SC)cc2)cc1)C(=O)[O-]	ZINC000026012069	563021693	/nfs/dbraw/zinc/02/16/93/563021693.db2.gz	AXDNELHYOHIRLD-DNQXCXABSA-N	-1	0	481.595	3.874	1	30		JHEFRM
O=C1[N-]C(=O)[C@](CC#Cc2ccc(Br)cc2)(S(=O)(=O)c2ccc(Cl)cc2)S1	ZINC000026027804	563022140	/nfs/dbraw/zinc/02/21/40/563022140.db2.gz	RKOPZYQJSWBFEL-SFHVURJKSA-N	-1	0	484.780	3.997	1	30		JHEFRM
COc1cc(OCC(CO)CO)c(/C=C/C(=O)c2ccc(C(=O)[O-])cc2)cc1-c1cccs1	ZINC000034271947	563112791	/nfs/dbraw/zinc/11/27/91/563112791.db2.gz	XZTHWVARHFNIOB-CMDGGOBGSA-N	-1	0	468.527	3.998	1	30		JHEFRM
CN(CCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)C(=O)CCCC[C@H](S)CCS	ZINC000036757858	563130744	/nfs/dbraw/zinc/13/07/44/563130744.db2.gz	ALOQRLGFDCPDSP-ZWKOTPCHSA-N	-1	0	470.682	3.597	1	30		JHEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)c1ccccc1-c1ccccc1	ZINC000040568420	563146293	/nfs/dbraw/zinc/14/62/93/563146293.db2.gz	JLAFRSDKPPUXJO-XZOQPEGZSA-N	-1	0	462.571	3.584	1	30		JHEFRM
CCOc1cc(C=NNc2nc(O)c(CC(=O)[O-])s2)ccc1OCc1ccc(Cl)cc1	ZINC000033248630	520646444	/nfs/dbraw/zinc/64/64/44/520646444.db2.gz	BCUOYMPIZXYQBA-JHHOAVTDSA-N	-1	0	461.927	3.714	1	30		JHEFRM
CCOc1cc(C=NNc2nc(O)c(CC(=O)[O-])s2)ccc1OCc1ccc(Cl)cc1	ZINC000033248629	520647052	/nfs/dbraw/zinc/64/70/52/520647052.db2.gz	BCUOYMPIZXYQBA-TXAUKBGOSA-N	-1	0	461.927	3.714	1	30		JHEFRM
Cc1cccc(C[C@H](Nc2ccccc2)C(=O)N[C@H](C#N)COCc2cccc(C(=O)[O-])c2)c1	ZINC000013587584	562977193	/nfs/dbraw/zinc/97/71/93/562977193.db2.gz	IJAQOHJCVHKRNN-RPBOFIJWSA-N	-1	0	457.530	3.942	1	30		JHEFRM
O=C([O-])[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)[C@@H](S)Cc1ccc(-c2ccccc2)cc1)CC3	ZINC000026725540	563033982	/nfs/dbraw/zinc/03/39/82/563033982.db2.gz	BSCJMQSIIVGXKM-HJOGWXRNSA-N	-1	0	486.593	3.668	1	30		JHEFRM
O=C([O-])[C@@H]1Cc2cccc3c2N1C(=O)[C@H](NC(=O)[C@@H](S)Cc1ccc(-c2ccccc2)cc1)CC3	ZINC000026725535	563033995	/nfs/dbraw/zinc/03/39/95/563033995.db2.gz	BSCJMQSIIVGXKM-SGNDLWITSA-N	-1	0	486.593	3.668	1	30		JHEFRM
O=C(N=S(=O)([O-])c1ccc(-n2nc(-c3ccc(Cl)cc3)ccc2=O)cc1)NCc1ccccc1	ZINC000043020744	563165000	/nfs/dbraw/zinc/16/50/00/563165000.db2.gz	NQDZMLAOONQNEY-UHFFFAOYSA-N	-1	0	494.960	3.945	1	30		JHEFRM
Cc1ccc(S(=O)(=O)[C@]2(CC#Cc3ccc(Br)cc3)SC(=O)[N-]C2=O)cc1	ZINC000001484958	562920145	/nfs/dbraw/zinc/92/01/45/562920145.db2.gz	LXBRWNLPUFPAPP-IBGZPJMESA-N	-1	0	464.362	3.652	1	30		JHEFRM
COc1cc2c(cc1OC)[C@H]([C@H](CS)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)[O-])CC2	ZINC000013444239	562963867	/nfs/dbraw/zinc/96/38/67/562963867.db2.gz	HIBPIVPWRILCNY-LMNJBCLMSA-N	-1	0	468.575	3.573	1	30		JHEFRM
COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCC#CCO	ZINC000013488263	562968268	/nfs/dbraw/zinc/96/82/68/562968268.db2.gz	XGEPLEYWMXVDFS-UHFFFAOYSA-N	-1	0	497.573	3.750	1	30		JHEFRM
O=C([O-])[C@H](CCS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccc(Cl)c(Cl)c1	ZINC000013739929	562986658	/nfs/dbraw/zinc/98/66/58/562986658.db2.gz	ILWZFGFMSAPPGG-OALUTQOASA-N	-1	0	483.417	3.543	1	30		JHEFRM
O=C(NCCc1ccc(-c2ccccc2)cc1)[C@H](CC#Cc1ccccc1F)NC[P@](=O)([O-])O	ZINC000013779385	562991541	/nfs/dbraw/zinc/99/15/41/562991541.db2.gz	IGAOCAHKLPJURR-VWLOTQADSA-N	-1	0	480.476	3.687	1	30		JHEFRM
COCCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CC#Cc3ccccc3)C(=O)[O-])cc2)cc1	ZINC000013862416	563002780	/nfs/dbraw/zinc/00/27/80/563002780.db2.gz	NJHUORLPMNSFLB-VWLOTQADSA-N	-1	0	479.554	3.552	1	30		JHEFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)Cc1cccc(Br)c1	ZINC000013911088	563004522	/nfs/dbraw/zinc/00/45/22/563004522.db2.gz	JWMPXBOGHZXFKD-BEFAXECRSA-N	-1	0	461.381	3.831	1	30		JHEFRM
N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3c(I)c2[O-])cn1	ZINC000026161904	563022902	/nfs/dbraw/zinc/02/29/02/563022902.db2.gz	RCGIEIQNALTNJQ-UHFFFAOYSA-N	-1	0	497.296	3.855	1	30		JHEFRM
Cc1cc(C)c(=O)n([C@@H](C(=O)[N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)OCO3)n1	ZINC000026671708	563033294	/nfs/dbraw/zinc/03/32/94/563033294.db2.gz	JBVQBIGPUYFMOR-JOCHJYFZSA-N	-1	0	497.573	3.821	1	30		JHEFRM
Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4c(C#CCCC(=O)[O-])cccc43)cnc2n1	ZINC000028469810	563065372	/nfs/dbraw/zinc/06/53/72/563065372.db2.gz	ZXMYHJLRZDVFQT-UHFFFAOYSA-N	-1	0	463.501	3.623	1	30		JHEFRM
COc1cc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)[N-]S(=O)(=O)N(C)C)c2cc1C#N	ZINC000029041482	563091751	/nfs/dbraw/zinc/09/17/51/563091751.db2.gz	HZYSYLZPHSUAIN-UHFFFAOYSA-N	-1	0	458.515	3.940	1	30		JHEFRM
CN(CCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)C(=O)CCCC[C@@H](S)CCS	ZINC000036757860	563130780	/nfs/dbraw/zinc/13/07/80/563130780.db2.gz	ALOQRLGFDCPDSP-QZTJIDSGSA-N	-1	0	470.682	3.597	1	30		JHEFRM
CCCCCCCCCCCC/C=C/[C@H](SC[C@H]([NH3+])C(=O)NCC(=O)[O-])[C@H](O)CCC(=O)[O-]	ZINC000043683632	563170952	/nfs/dbraw/zinc/17/09/52/563170952.db2.gz	GAXVUDYIUJUDBE-LCPXLTCDSA-N	-1	0	488.691	3.709	1	30		JHEFRM
COc1cc(OC)c(C(=O)/C=C/c2cccc(Br)c2)c([O-])c1CN1CCOCC1	ZINC000045394328	563195244	/nfs/dbraw/zinc/19/52/44/563195244.db2.gz	GHEJTJYHRANOKZ-VOTSOKGWSA-N	-1	0	462.340	3.900	1	30		JHEFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)c1ccc(C2CCCCC2)cc1	ZINC000061897934	563209874	/nfs/dbraw/zinc/20/98/74/563209874.db2.gz	CEYWGCPSNPEBDV-RUZDIDTESA-N	-1	0	465.575	3.716	3	30		JHEFRM
CCC[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])CCCC1	ZINC000003818066	562929055	/nfs/dbraw/zinc/92/90/55/562929055.db2.gz	MJEAJLOGMRNZPB-VXKWHMMOSA-N	-1	0	468.619	3.993	1	30		JHEFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)Cc1cccc(Br)c1	ZINC000003821413	562929312	/nfs/dbraw/zinc/92/93/12/562929312.db2.gz	JWMPXBOGHZXFKD-KXBFYZLASA-N	-1	0	461.381	3.831	1	30		JHEFRM
Cn1c(COc2ccc(C=CC(=O)c3cc(-c4nn[nH]n4)ccc3[O-])cc2)nc2ccccc21	ZINC000013761569	562990083	/nfs/dbraw/zinc/99/00/83/562990083.db2.gz	HBBQEJISIMWYOF-XYOKQWHBSA-N	-1	0	452.474	3.934	1	30		JHEFRM
CC(C)(S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])CCCC1	ZINC000026155569	563022562	/nfs/dbraw/zinc/02/25/62/563022562.db2.gz	PJLGFANHDUKQKS-FQEVSTJZSA-N	-1	0	454.592	3.603	1	30		JHEFRM
Cc1ccc(=O)n([C@@H](C(=O)[N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)OCO3)n1	ZINC000026673419	563033401	/nfs/dbraw/zinc/03/34/01/563033401.db2.gz	JWRXFEVWAHBSDU-JOCHJYFZSA-N	-1	0	483.546	3.513	1	30		JHEFRM
CCCCCCCC[C@H](N[C@@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)[O-])C(=O)OCC	ZINC000036222723	563124643	/nfs/dbraw/zinc/12/46/43/563124643.db2.gz	SATOCOXCQAYELA-BVSLBCMMSA-N	-1	0	489.613	3.564	1	30		JHEFRM
C[C@H](CNC(=O)c1ccccc1O)/N=C/c1cc(Br)cc(Br)c1[O-]	ZINC000049112234	563202430	/nfs/dbraw/zinc/20/24/30/563202430.db2.gz	AHXIYODCAXTIKX-KTMXNEEYSA-N	-1	0	456.134	3.860	1	30		JHEFRM
CC=CC=CC(=O)C1C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@H]([C@]1(C)OC([O-])=C(C)C1=O)[C@H]2C(=O)C=CC=CC	ZINC000017545504	563014236	/nfs/dbraw/zinc/01/42/36/563014236.db2.gz	WHVXMJOXKCTZQN-UDWQKZSLSA-N	-1	0	496.556	3.551	1	30		JHEFRM
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](C(=O)[O-])C(C)C)c(F)c1	ZINC000025965297	563020569	/nfs/dbraw/zinc/02/05/69/563020569.db2.gz	LTQCSMIKXLRUAA-HSZRJFAPSA-N	-1	0	478.524	3.570	1	30		JHEFRM
O=C1c2nc(C(F)(F)F)[n-]c2C(=O)C(Nc2ccc(I)cc2)=C1Cl	ZINC000027104645	563040119	/nfs/dbraw/zinc/04/01/19/563040119.db2.gz	TWZZBKCKSSLFBV-UHFFFAOYSA-N	-1	0	467.572	3.975	1	30		JHEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccc(F)cc3)cc2)C(=O)[O-])CCCC1	ZINC000027206525	563041664	/nfs/dbraw/zinc/04/16/64/563041664.db2.gz	OSFFKNHVPHMPFH-VXKWHMMOSA-N	-1	0	486.609	3.988	1	30		JHEFRM
Cc1ccc(C#Cc2ccc([S@@](=O)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1	ZINC000034801831	563115701	/nfs/dbraw/zinc/11/57/01/563115701.db2.gz	FAMUHUCWJMEIBQ-ZWVRTZEQSA-N	-1	0	471.534	3.642	1	30		JHEFRM
Cc1ccc(C#Cc2ccc([S@](=O)[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1	ZINC000034801830	563115723	/nfs/dbraw/zinc/11/57/23/563115723.db2.gz	FAMUHUCWJMEIBQ-YUYWZBKDSA-N	-1	0	471.534	3.642	1	30		JHEFRM
N#Cc1c(=O)n([N-]S(=O)(=O)c2ccccc2)c(-c2ccccc2)c(C#N)c1-c1ccc([N+](=O)[O-])cc1	ZINC000001650954	562922444	/nfs/dbraw/zinc/92/24/44/562922444.db2.gz	BYRVWCIUNTZABV-UHFFFAOYSA-N	-1	0	497.492	3.766	1	30		JHEFRM
CCOc1ccc2c(c1)CC[C@@H]2[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013444276	562963868	/nfs/dbraw/zinc/96/38/68/562963868.db2.gz	CSKOMJRLLWCZKY-FUDKSRODSA-N	-1	0	452.576	3.955	1	30		JHEFRM
COc1ccc(-c2ccc(C[C@H](NC(=O)C3(NC(=O)[C@@H](S)C(C)C)CCCC3)C(=O)[O-])cc2)cc1	ZINC000027212224	563042104	/nfs/dbraw/zinc/04/21/04/563042104.db2.gz	XNDCZAGMGXTPES-GOTSBHOMSA-N	-1	0	498.645	3.858	1	30		JHEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccsc3)cc2)C(=O)[O-])CCCC1	ZINC000027211770	563042115	/nfs/dbraw/zinc/04/21/15/563042115.db2.gz	HXSGBZBEJQOGEJ-PMACEKPBSA-N	-1	0	474.648	3.910	1	30		JHEFRM
O=C(CCSCCS(=O)(=O)[O-])N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1	ZINC000040379740	563137317	/nfs/dbraw/zinc/13/73/17/563137317.db2.gz	JEJKTRWJPAJVNI-YHARCJFQSA-N	-1	0	471.600	3.576	1	30		JHEFRM
CC(C)C[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H](CSc1ccccc1)C(=O)NO	ZINC000040393166	563138266	/nfs/dbraw/zinc/13/82/66/563138266.db2.gz	BLTVGRLFBAPWPF-BDTNDASRSA-N	-1	0	472.607	3.717	1	30		JHEFRM
CN1CC(c2ccc(NC(=O)c3ncc(C#N)[n-]3)c(C3=CCC(C)(C)CC3)c2)CN(C)C1=NC#N	ZINC000053242592	563205342	/nfs/dbraw/zinc/20/53/42/563205342.db2.gz	LTYFCBHZCORHHY-UHFFFAOYSA-N	-1	0	470.581	3.925	1	30		JHEFRM
Cc1cc(C)c(=O)n([C@@H](C(=O)[N-]S(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)n1	ZINC000000602115	562918471	/nfs/dbraw/zinc/91/84/71/562918471.db2.gz	ACOIUSQYQHOULG-JOCHJYFZSA-N	-1	0	483.546	3.647	1	30		JHEFRM
O=C([O-])[C@H](CC#Cc1ccccc1)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1	ZINC000013862435	563002841	/nfs/dbraw/zinc/00/28/41/563002841.db2.gz	ZCJYXMGAZICHPN-QFIPXVFZSA-N	-1	0	482.945	3.766	1	30		JHEFRM
CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(CC3CCC3)c3ccccc23)C(=O)[O-])cc1	ZINC000035802315	563120371	/nfs/dbraw/zinc/12/03/71/563120371.db2.gz	NTBLUXWHDIKMIO-XMMPIXPASA-N	-1	0	480.586	3.818	1	30		JHEFRM
Cc1ccc(-c2ccc(=O)n(-c3ccc(S(=O)([O-])=NC(=O)NCc4ccccc4)cc3)n2)cc1	ZINC000043017130	563164584	/nfs/dbraw/zinc/16/45/84/563164584.db2.gz	SOJXXAXKQADXFU-UHFFFAOYSA-N	-1	0	474.542	3.600	1	30		JHEFRM
COc1cc(OC)c(C(=O)/C=C/c2cccc(Br)c2)c([O-])c1CN1CCN(C)CC1	ZINC000045387200	563194621	/nfs/dbraw/zinc/19/46/21/563194621.db2.gz	JLVGIBMPJAZTRN-BQYQJAHWSA-N	-1	0	475.383	3.815	1	30		JHEFRM
COc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])cc2)cc1	ZINC000013797352	562993404	/nfs/dbraw/zinc/99/34/04/562993404.db2.gz	CLEKQCRHVLOQSA-RUZDIDTESA-N	-1	0	474.538	3.551	1	30		JHEFRM
CCc1cc(C)nn([C@@H](C(=O)[N-]S(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c1=O	ZINC000026666653	563033007	/nfs/dbraw/zinc/03/30/07/563033007.db2.gz	UKUGWTYVQFDJIP-HSZRJFAPSA-N	-1	0	497.573	3.901	1	30		JHEFRM
CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)c1ccc(C)cn1)CC(C)(C)CC2	ZINC000028565509	563069379	/nfs/dbraw/zinc/06/93/79/563069379.db2.gz	WWIPSIPQPKJGFU-UHFFFAOYSA-N	-1	0	451.570	3.858	1	30		JHEFRM
CS(=O)([O-])=NC(=O)NCCCc1ccc2c(ccc(Cl)c2C(=O)NCC2CCCCC2)n1	ZINC000043012175	563164219	/nfs/dbraw/zinc/16/42/19/563164219.db2.gz	FYOBCMUFSRQSRK-UHFFFAOYSA-N	-1	0	481.018	3.594	1	30		JHEFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)Cc1ccc(Br)cc1	ZINC000003821415	562929325	/nfs/dbraw/zinc/92/93/25/562929325.db2.gz	YATUWTZHJUBQRZ-KXBFYZLASA-N	-1	0	461.381	3.831	1	30		JHEFRM
CCOC(=O)[C@@H]1C[C@H]2C[C@@H](CCC(=O)[N-]S(=O)(=O)c3ccccc3)CC[C@H]2CN1C(=O)OC	ZINC000026376804	563026284	/nfs/dbraw/zinc/02/62/84/563026284.db2.gz	XKWQYQWGPXKQHE-RMJJICAUSA-N	-1	0	480.583	3.548	1	30		JHEFRM
CCCC[C@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)[O-])[C@@]2(C)C[C@@H]([C@@H](C)C(O)O)C(=O)C=C12	ZINC000026473579	563028025	/nfs/dbraw/zinc/02/80/25/563028025.db2.gz	XRJZHQPAQPJSOX-MOQOXWMASA-N	-1	0	450.572	3.634	1	30		JHEFRM
CCCC[C@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3ccsc3)nc2)C(=O)[O-])CCCC1	ZINC000026821738	563035654	/nfs/dbraw/zinc/03/56/54/563035654.db2.gz	FLYBPKUINQCIHV-UXHICEINSA-N	-1	0	489.663	3.840	1	30		JHEFRM
CC(C)C[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3cccs3)nc2)C(=O)[O-])CCCC1	ZINC000026827752	563036093	/nfs/dbraw/zinc/03/60/93/563036093.db2.gz	ZGSHVWAJDGRIKT-OALUTQOASA-N	-1	0	489.663	3.696	1	30		JHEFRM
O=C1[N-]C(=O)[C@@](CC#Cc2ccc(Cl)cc2)(S(=O)(=O)c2ccc3ccccc3n2)S1	ZINC000038380608	563134065	/nfs/dbraw/zinc/13/40/65/563134065.db2.gz	TUFCYHGFXGQXSK-OAQYLSRUSA-N	-1	0	456.932	3.783	1	30		JHEFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2cccc(C#N)c2)CCN1C(=O)c1ccc(C2CCCCC2)cc1	ZINC000061907379	563210656	/nfs/dbraw/zinc/21/06/56/563210656.db2.gz	GHMOGHPOWVBETM-RUZDIDTESA-N	-1	0	465.575	3.716	3	30		JHEFRM
N#Cc1ccc(C(=O)c2cc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc(CCC(=O)[O-])c2)cc1	ZINC000000835558	562919208	/nfs/dbraw/zinc/91/92/08/562919208.db2.gz	YSEXSOCROGSVFD-UHFFFAOYSA-N	-1	0	496.972	3.981	1	30		JHEFRM
CCOc1ccc2c(c1)CC[C@@H]2[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013444269	562963876	/nfs/dbraw/zinc/96/38/76/562963876.db2.gz	CSKOMJRLLWCZKY-XJUOHMSHSA-N	-1	0	452.576	3.955	1	30		JHEFRM
O=C([O-])[C@@H](CCS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccc(Cl)c(Cl)c1	ZINC000013739928	562986683	/nfs/dbraw/zinc/98/66/83/562986683.db2.gz	ILWZFGFMSAPPGG-MOPGFXCFSA-N	-1	0	483.417	3.543	1	30		JHEFRM
Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2CC#N)OCO3)c1Cl	ZINC000013815820	562996433	/nfs/dbraw/zinc/99/64/33/562996433.db2.gz	HOLYODVKNMQCLH-UHFFFAOYSA-N	-1	0	480.911	3.546	1	30		JHEFRM
COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C([O-])(C(F)(F)F)C(F)(F)F)c(F)c1	ZINC000036161746	563123117	/nfs/dbraw/zinc/12/31/17/563123117.db2.gz	WVWYMPHEDAYNLZ-UHFFFAOYSA-N	-1	0	471.300	3.890	1	30		JHEFRM
CCN(CCC#N)C(=S)N(C[C@@H]1CCOC1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)nc1	ZINC000036184792	563123729	/nfs/dbraw/zinc/12/37/29/563123729.db2.gz	RVWURLOHGAYONF-ZDUSSCGKSA-N	-1	0	484.466	3.757	1	30		JHEFRM
C=CCc1c(OC[C@@H](O)COc2ccc3c(=O)cc(C(=O)[O-])oc3c2CC=C)ccc(C(C)=O)c1O	ZINC000039213240	563136364	/nfs/dbraw/zinc/13/63/64/563136364.db2.gz	DJSWBZGTSRYLEH-MRXNPFEDSA-N	-1	0	494.496	3.675	1	30		JHEFRM
O=C1[N-]C(=O)[C@@](CC#Cc2ccc(Cl)cc2)(S(=O)(=O)c2ccc(Br)cc2)S1	ZINC000040464993	563144081	/nfs/dbraw/zinc/14/40/81/563144081.db2.gz	QXNSGTUZSGECLM-GOSISDBHSA-N	-1	0	484.780	3.997	1	30		JHEFRM
CCCCNC(=O)N=S(=O)([O-])c1ccc(-n2nc(-c3ccc(Cl)cc3)ccc2=O)cc1	ZINC000043076798	563166702	/nfs/dbraw/zinc/16/67/02/563166702.db2.gz	QCLHYRKLZARHON-UHFFFAOYSA-N	-1	0	460.943	3.545	1	30		JHEFRM
COc1ccc(Cl)c2sc(=NC(=O)[N-]S(=O)(=O)c3cc(C)c(CCO)s3)[nH]c21	ZINC000045336089	563190175	/nfs/dbraw/zinc/19/01/75/563190175.db2.gz	LPRLYQWKGUIHQN-UHFFFAOYSA-N	-1	0	461.974	3.578	1	30		JHEFRM
Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)[N-]S(C)(=O)=O)n2Cc1cc([N+](=O)[O-])ccc1F	ZINC000059149935	563208866	/nfs/dbraw/zinc/20/88/66/563208866.db2.gz	DBBJRRGIVRULBB-UHFFFAOYSA-N	-1	0	498.492	3.665	1	30		JHEFRM
CC1=CC(=O)[C@H](c2c([O-])cc(/C=C/c3ccc(O)c(O)c3)oc2=O)[C@@H](c2ccc(O)c(O)c2)O1	ZINC000013432696	562962338	/nfs/dbraw/zinc/96/23/38/562962338.db2.gz	KYFXISLAEBFZFO-NJPHHMIOSA-N	-1	0	464.426	3.666	1	30		JHEFRM
C=CCOC(=O)N[C@H](CC(=O)[O-])C(=O)COc1cc2ccccc2cc1C(=O)Nc1ccccc1	ZINC000013906486	563004450	/nfs/dbraw/zinc/00/44/50/563004450.db2.gz	GSFWGLMSLVQPIC-OAQYLSRUSA-N	-1	0	476.485	3.796	1	30		JHEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2cccc(-c3ccccc3)c2)C(=O)[O-])CCCC1	ZINC000027208164	563041859	/nfs/dbraw/zinc/04/18/59/563041859.db2.gz	WIUWAJAOKPXSRZ-VXKWHMMOSA-N	-1	0	468.619	3.849	1	30		JHEFRM
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4CS)c3O)nc2c1	ZINC000028570003	563070573	/nfs/dbraw/zinc/07/05/73/563070573.db2.gz	LRTUWBVINGXQCQ-INIZCTEOSA-N	-1	0	490.541	3.959	1	30		JHEFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)cc1	ZINC000028701890	563074434	/nfs/dbraw/zinc/07/44/34/563074434.db2.gz	WIWZOZNZTCSMEA-QGZVFWFLSA-N	-1	0	478.571	3.801	1	30		JHEFRM
C=CCN1C(=O)[C@H]([C@@H]2SC(=S)N(CCCCCC(=O)[O-])C2=O)c2cc(Br)ccc21	ZINC000028863712	563083505	/nfs/dbraw/zinc/08/35/05/563083505.db2.gz	ZRDHXNOVHBUNOH-IRXDYDNUSA-N	-1	0	497.436	3.939	1	30		JHEFRM
N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)[N-]S(=O)(=O)N3CCOCC3)c2c1	ZINC000029041476	563091715	/nfs/dbraw/zinc/09/17/15/563091715.db2.gz	OTHPPVLCKCFVAW-UHFFFAOYSA-N	-1	0	470.526	3.702	1	30		JHEFRM
C/C(=N\OCCCCO/N=C(/CCC(=O)[O-])c1ccccc1)c1ccc(S(C)(=O)=O)cc1	ZINC000045335818	563190156	/nfs/dbraw/zinc/19/01/56/563190156.db2.gz	KUHWEXZKYYSHFA-PFSMGOMWSA-N	-1	0	460.552	3.897	1	30		JHEFRM
O=C1[N-]C(=O)[C@@](CC#Cc2ccc(C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)S1	ZINC000026026277	563022038	/nfs/dbraw/zinc/02/20/38/563022038.db2.gz	AGPMHAMSTULYMP-GOSISDBHSA-N	-1	0	457.426	3.739	1	30		JHEFRM
CC(C)Oc1c(Br)c(Br)n(Cc2ccccc2)c1C(=O)Nc1nnn[n-]1	ZINC000026278766	563025299	/nfs/dbraw/zinc/02/52/99/563025299.db2.gz	SBZLQGBZACKKBV-UHFFFAOYSA-N	-1	0	484.152	3.998	1	30		JHEFRM
CCCC[C@@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)[O-])[C@@]2(C)C[C@@H]([C@H](C)C(O)O)C(=O)C=C12	ZINC000026473586	563028043	/nfs/dbraw/zinc/02/80/43/563028043.db2.gz	XRJZHQPAQPJSOX-SJXRGXFASA-N	-1	0	450.572	3.634	1	30		JHEFRM
O=C(NCCC/N=C/c1cc(Br)cc(Br)c1[O-])c1ccccc1O	ZINC000045348381	563191465	/nfs/dbraw/zinc/19/14/65/563191465.db2.gz	DRHHNKIDGOJUNQ-KEBDBYFISA-N	-1	0	456.134	3.862	1	30		JHEFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@]2(C)CCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)nc1	ZINC000061903753	563210102	/nfs/dbraw/zinc/21/01/02/563210102.db2.gz	FXRPEVJYZYSIOU-OAQYLSRUSA-N	-1	0	461.971	3.802	3	30		JHEFRM