smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#CCS(=O)(=O)[N-]c1ccc(C(N)=O)cc1[O-]	ZINC001192985981	823995484	/nfs/dbraw/zinc/99/54/84/823995484.db2.gz	SARGAGJLNQTKBM-UHFFFAOYSA-N	-2	1	255.255	-0.244	20	30		CBEDML
COC(=O)[C@H](CCC(=O)[O-])[N-]S(=O)(=O)[C@@H](C)C#N	ZINC001193169368	824010583	/nfs/dbraw/zinc/01/05/83/824010583.db2.gz	ZWWPJTGCOCNSPL-BQBZGAKWSA-N	-2	1	278.286	-0.776	20	30		CBEDML
O=C1[N-]C(=O)C(=N[N-]c2nncc3ccccc32)C(=O)N1	ZINC001326192384	884939285	/nfs/dbraw/zinc/93/92/85/884939285.db2.gz	IMEMLLKWTFWARO-UHFFFAOYSA-N	-2	1	284.235	-0.236	20	30		CBEDML
COC(=O)c1ccc([N-]N=C2C(=O)[N-]C(=O)NC2=O)nc1	ZINC001330285370	886410036	/nfs/dbraw/zinc/41/00/36/886410036.db2.gz	JEHBUOAAECXDDN-UHFFFAOYSA-N	-2	1	291.223	-0.998	20	30		CBEDML
C=CCO[N-]C(=O)CNC(=O)c1ncccc1[O-]	ZINC001449657646	913604875	/nfs/dbraw/zinc/60/48/75/913604875.db2.gz	RVAMUIZSJIFQPJ-UHFFFAOYSA-N	-2	1	251.242	-0.249	20	30		CBEDML
COCC[C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-]	ZINC000287054592	352652299	/nfs/dbraw/zinc/65/22/99/352652299.db2.gz	AILDRNBUDQYTEF-MRVPVSSYSA-N	-2	1	288.281	-0.081	20	30		CBEDML
CN(C)c1nc(C(=O)Nc2nc(C#N)c(C#N)[n-]2)cc(=O)[n-]1	ZINC000338769988	353117374	/nfs/dbraw/zinc/11/73/74/353117374.db2.gz	IXAVPXRJYMUVGG-UHFFFAOYSA-N	-2	1	298.266	-0.033	20	30		CBEDML
Cc1cc(C(=O)NCC#N)[n-]c2nc(=O)[n-]c(=O)c1-2	ZINC000353776387	353533829	/nfs/dbraw/zinc/53/38/29/353533829.db2.gz	APFQNDCJMSDMDQ-UHFFFAOYSA-N	-2	1	259.225	-0.002	20	30		CBEDML
Cc1nonc1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000737546420	582242497	/nfs/dbraw/zinc/24/24/97/582242497.db2.gz	BNNWYYNNNMQOFS-UHFFFAOYSA-N	-2	1	286.215	-0.595	20	30		CBEDML
N#Cc1[n-]c(NC(=O)[C@@H]2CCCOC2)nc1-c1nn[n-]n1	ZINC000737703846	582247636	/nfs/dbraw/zinc/24/76/36/582247636.db2.gz	BXWZCLFWQNAKJZ-ZCFIWIBFSA-N	-2	1	288.271	-0.173	20	30		CBEDML
C[C@@H]1CC[C@@H](C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)O1	ZINC000820674010	582579877	/nfs/dbraw/zinc/57/98/77/582579877.db2.gz	AMHPNTWKVMNFKB-VDTYLAMSSA-N	-2	1	288.271	-0.033	20	30		CBEDML
CC(C)[C@@H](O)CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000824206917	582690195	/nfs/dbraw/zinc/69/01/95/582690195.db2.gz	LURXUZHPZBEUDH-ZETCQYMHSA-N	-2	1	290.287	-0.193	20	30		CBEDML
O=C([O-])NC[C@H]1CCCC1N=NC1=NC(=O)C(=O)[N-]1	ZINC000834210433	583116061	/nfs/dbraw/zinc/11/60/61/583116061.db2.gz	JNSXPEKHORHRSD-RXMQYKEDSA-N	-2	1	267.245	-0.988	20	30		CBEDML
C[C@@H]1C[C@@H](C(=O)[O-])CCC1N=NC1=NCC(=O)[N-]1	ZINC001261832871	826593483	/nfs/dbraw/zinc/59/34/83/826593483.db2.gz	DKMYABWUSUDXDZ-RQJHMYQMSA-N	-2	1	252.274	-0.061	20	30		CBEDML
C[C@H]1CC(N=NC2=NC(=O)C(=O)[N-]2)CC[C@H]1C(=O)[O-]	ZINC000814889656	582459008	/nfs/dbraw/zinc/45/90/08/582459008.db2.gz	LKKYTFXZLYGZNV-CAHLUQPWSA-N	-2	1	266.257	-0.535	20	30		CBEDML
C[C@H]1CC[C@@H](C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)O1	ZINC000820674008	582579775	/nfs/dbraw/zinc/57/97/75/582579775.db2.gz	AMHPNTWKVMNFKB-FSPLSTOPSA-N	-2	1	288.271	-0.033	20	30		CBEDML
O=C([O-])NCCCN=Nc1nc2[nH][n-]cc-2c(=O)n1	ZINC000832605394	583031811	/nfs/dbraw/zinc/03/18/11/583031811.db2.gz	UXDXAQBYVHWDGV-UHFFFAOYSA-N	-2	1	265.233	-0.513	20	30		CBEDML
O=C([O-])CC[C@@H](O)C(=O)O/C(=N\[O-])c1ccccn1	ZINC001223977163	825233665	/nfs/dbraw/zinc/23/36/65/825233665.db2.gz	HHJHWWRCRKSSBV-ZGFGWORNSA-N	-2	1	268.225	-0.014	20	30		CBEDML
C[C@@H]1C[C@H](C(=O)[O-])CCC1N=NC1=NCC(=O)[N-]1	ZINC001261832870	826593912	/nfs/dbraw/zinc/59/39/12/826593912.db2.gz	DKMYABWUSUDXDZ-RNFRBKRXSA-N	-2	1	252.274	-0.061	20	30		CBEDML
O=C1[N-]C(=O)C(=N[N-]c2nccnc2Cl)C(=O)N1	ZINC001327778931	885475200	/nfs/dbraw/zinc/47/52/00/885475200.db2.gz	VMBSVIMKDXSSLB-UHFFFAOYSA-N	-2	1	268.620	-0.736	20	30		CBEDML
CO[C@@H](C[N-]S(=O)(=O)c1ccc(C#N)o1)CC(=O)[O-]	ZINC000565734600	354744794	/nfs/dbraw/zinc/74/47/94/354744794.db2.gz	QRYOQMMJTPVGOY-MRVPVSSYSA-N	-2	1	288.281	-0.081	20	30		CBEDML
COC[C@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-]	ZINC000580792694	354999372	/nfs/dbraw/zinc/99/93/72/354999372.db2.gz	CIYUJCFOANPDGW-ZETCQYMHSA-N	-2	1	274.254	-0.471	20	30		CBEDML
CO[C@H](C[N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-]	ZINC000548768461	420424138	/nfs/dbraw/zinc/42/41/38/420424138.db2.gz	BNROODYPWCTAQT-SSDOTTSWSA-N	-2	1	274.254	-0.471	20	30		CBEDML
CO[C@@H](C[N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-]	ZINC000548768462	420424241	/nfs/dbraw/zinc/42/42/41/420424241.db2.gz	BNROODYPWCTAQT-ZETCQYMHSA-N	-2	1	274.254	-0.471	20	30		CBEDML
N#Cc1ccc(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C(=O)[O-])o1	ZINC000558474782	327097003	/nfs/dbraw/zinc/09/70/03/327097003.db2.gz	DDYSOOZHLPXNRG-LURJTMIESA-N	-3	1	288.237	-0.643	20	30		CBEDML
C=CCOCC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000735437060	582182428	/nfs/dbraw/zinc/18/24/28/582182428.db2.gz	DFOXGUJJOBIITO-UHFFFAOYSA-N	-2	1	274.244	-0.397	20	30		CBEDML
CC(CC1(C(=O)[O-])CCC1)N=NC1=NC(=O)C(=O)[N-]1	ZINC000814890399	582459216	/nfs/dbraw/zinc/45/92/16/582459216.db2.gz	UOTMEUBGMXPJMJ-UHFFFAOYSA-N	-2	1	266.257	-0.391	20	30		CBEDML
C[C@@H]1CC[C@H](C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)O1	ZINC000820674009	582579831	/nfs/dbraw/zinc/57/98/31/582579831.db2.gz	AMHPNTWKVMNFKB-IYSWYEEDSA-N	-2	1	288.271	-0.033	20	30		CBEDML
N#Cc1[n-]c(NC(=O)[C@H]2CCCCO2)nc1-c1nn[n-]n1	ZINC000822815677	582648982	/nfs/dbraw/zinc/64/89/82/582648982.db2.gz	WKNLLDIWPYYKRM-SSDOTTSWSA-N	-2	1	288.271	-0.031	20	30		CBEDML
C=CCS(=O)(=O)[N-]C(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000823932332	582682967	/nfs/dbraw/zinc/68/29/67/582682967.db2.gz	VDYUXIVGZXKRDI-UHFFFAOYSA-N	-2	1	294.296	-0.493	20	30		CBEDML
C=CCS(=O)(=O)[N-]C(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000823932332	582682968	/nfs/dbraw/zinc/68/29/68/582682968.db2.gz	VDYUXIVGZXKRDI-UHFFFAOYSA-N	-2	1	294.296	-0.493	20	30		CBEDML
O=C([O-])N1CCC(N=Nc2nc3[nH][n-]cc-3c(=O)n2)CC1	ZINC000739920649	602672485	/nfs/dbraw/zinc/67/24/85/602672485.db2.gz	NUGGBVDQNHCEET-UHFFFAOYSA-N	-2	1	291.271	-0.026	20	30		CBEDML
O=C([O-])C[C@H](O)C(=O)Oc1nccc(/C=N/[O-])n1	ZINC001226253398	825273852	/nfs/dbraw/zinc/27/38/52/825273852.db2.gz	HYHFSGIYJBGNTM-CZALDQMUSA-N	-2	1	255.186	-0.974	20	30		CBEDML
O=C1[N-]C(=O)C(=N[N-]c2ccc(Cl)nn2)C(=O)N1	ZINC001326193594	884938543	/nfs/dbraw/zinc/93/85/43/884938543.db2.gz	PGVNFMULVGOKLL-UHFFFAOYSA-N	-2	1	268.620	-0.736	20	30		CBEDML
O=C1[N-]C(=O)C(=N[N-]c2ncnc3sccc32)C(=O)N1	ZINC001327773197	885475732	/nfs/dbraw/zinc/47/57/32/885475732.db2.gz	NVVFDBKXMCVBMA-UHFFFAOYSA-N	-2	1	290.264	-0.175	20	30		CBEDML
O=C1[N-]C(=O)C(=N[N-]c2ncnc3ccsc32)C(=O)N1	ZINC001330285650	886412582	/nfs/dbraw/zinc/41/25/82/886412582.db2.gz	KFNCSPYSLDCZNY-UHFFFAOYSA-N	-2	1	290.264	-0.175	20	30		CBEDML
O=C1[N-]C(=O)C(=N[N-]c2ncccc2F)C(=O)N1	ZINC001347600000	890486055	/nfs/dbraw/zinc/48/60/55/890486055.db2.gz	FZBNLBJJKXLDDN-UHFFFAOYSA-N	-2	1	251.177	-0.645	20	30		CBEDML
C[C@@H](O)[C@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-]	ZINC000287211252	352653527	/nfs/dbraw/zinc/65/35/27/352653527.db2.gz	MNBUUELSBQYADS-XRGYYRRGSA-N	-2	1	274.254	-0.736	20	30		CBEDML
N#Cc1ccc(S(=O)(=O)[N-]CCc2nc(=O)o[n-]2)o1	ZINC000352887556	353509525	/nfs/dbraw/zinc/50/95/25/353509525.db2.gz	YISUSUMHBIRVJV-UHFFFAOYSA-N	-2	1	284.253	-0.651	20	30		CBEDML
Cc1cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)n(C)n1	ZINC000737238082	582236665	/nfs/dbraw/zinc/23/66/65/582236665.db2.gz	IECLONVXDFDOTH-UHFFFAOYSA-N	-2	1	298.270	-0.244	20	30		CBEDML
O=C([O-])Cn1cc(C=NNc2ncnc3nc[nH]c32)nn1	ZINC000768483871	582334078	/nfs/dbraw/zinc/33/40/78/582334078.db2.gz	QRCHTTFRRLZPAA-UHFFFAOYSA-N	-2	1	287.243	-0.525	20	30		CBEDML
C=CC[C@@H]([N-]S(=O)(=O)c1c(C)onc1N)C(=O)[O-]	ZINC000646041011	419580234	/nfs/dbraw/zinc/58/02/34/419580234.db2.gz	GZZIJRCXUPYWNK-ZCFIWIBFSA-N	-2	1	275.286	-0.127	20	30		CBEDML
C[C@H]1OCC[C@@H]1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000825019312	582720467	/nfs/dbraw/zinc/72/04/67/582720467.db2.gz	DBLYKLKAIJQIGC-RITPCOANSA-N	-2	1	288.271	-0.175	20	30		CBEDML
Cn1ncc2c1[n-]c(NN=C1CN(C(=O)[O-])C1)nc2=O	ZINC000831055341	582952442	/nfs/dbraw/zinc/95/24/42/582952442.db2.gz	SJVRLTLJHNATPY-UHFFFAOYSA-N	-2	1	277.244	-0.170	20	30		CBEDML
N#Cc1cc([O-])cc(C(=O)NCCc2nc(=O)o[n-]2)c1	ZINC000619130745	356209809	/nfs/dbraw/zinc/20/98/09/356209809.db2.gz	MDAPBZLIFDZCRB-UHFFFAOYSA-N	-2	1	274.236	-0.087	20	30		CBEDML
CC#CC[C@H]([N-]S(=O)(=O)c1c(C)onc1N)C(=O)[O-]	ZINC000569345372	420452293	/nfs/dbraw/zinc/45/22/93/420452293.db2.gz	OSTKHNXDOJRNSB-ZETCQYMHSA-N	-2	1	287.297	-0.290	20	30		CBEDML
N#Cc1ccc(S(=O)(=O)[N-][C@@]2(C(=O)[O-])CCOC2)o1	ZINC000376676220	303199371	/nfs/dbraw/zinc/19/93/71/303199371.db2.gz	ZDFXLIZQMGQIHZ-JTQLQIEISA-N	-2	1	286.265	-0.327	20	30		CBEDML
CCn1cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cn1	ZINC000736719733	582218369	/nfs/dbraw/zinc/21/83/69/582218369.db2.gz	RIOQLCRSCNGCPK-UHFFFAOYSA-N	-2	1	298.270	-0.070	20	30		CBEDML
N#CC(C(=O)NC1CC1)=C([O-])c1ccc(-c2nn[n-]n2)nc1	ZINC000737672396	582246584	/nfs/dbraw/zinc/24/65/84/582246584.db2.gz	HOLYUMQRCIITKL-SECBINFHSA-N	-2	1	297.278	-0.137	20	30		CBEDML
C[C@@H]1C(N=NC2=NC(=O)C(=O)[N-]2)CC[C@H]1CC(=O)[O-]	ZINC000814889696	582458888	/nfs/dbraw/zinc/45/88/88/582458888.db2.gz	MLRAGKLTSUUWML-WDSKDSINSA-N	-2	1	266.257	-0.535	20	30		CBEDML
Cc1cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)ncn1	ZINC000826260900	582765516	/nfs/dbraw/zinc/76/55/16/582765516.db2.gz	JNQRZNJBDZEONX-UHFFFAOYSA-N	-2	1	296.254	-0.188	20	30		CBEDML
O=C1[N-]C(=O)C(=N[N-]c2ncncc2Cl)C(=O)N1	ZINC001324430368	804152848	/nfs/dbraw/zinc/15/28/48/804152848.db2.gz	OWJGMAZITRMJIX-UHFFFAOYSA-N	-2	1	268.620	-0.736	20	30		CBEDML
N#Cc1ccc(C(=O)NCc2nc(=O)o[n-]2)cc1[O-]	ZINC001320739292	817384344	/nfs/dbraw/zinc/38/43/44/817384344.db2.gz	CWRWTFRXXWUCDI-UHFFFAOYSA-N	-2	1	260.209	-0.130	20	30		CBEDML
C=CCOC[C@H](CS(=O)(=O)[O-])OCc1nn[n-]n1	ZINC001223027789	825224948	/nfs/dbraw/zinc/22/49/48/825224948.db2.gz	SPOJDGVHODWGAU-SSDOTTSWSA-N	-2	1	278.290	-0.825	20	30		CBEDML
C[C@H]1CC(N=NC2=NCC(=O)[N-]2)CC[C@H]1C(=O)[O-]	ZINC001329196964	885963788	/nfs/dbraw/zinc/96/37/88/885963788.db2.gz	WLMHREXYRZVTRT-POYBYMJQSA-N	-2	1	252.274	-0.061	20	30		CBEDML
C#CCNC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1	ZINC000155735696	351950589	/nfs/dbraw/zinc/95/05/89/351950589.db2.gz	QLKGFUDDPTWYSN-UHFFFAOYSA-N	-2	1	258.237	-0.305	20	30		CBEDML
N#Cc1[n-]c(NC(=O)C[C@@H]2CCOC2)nc1-c1nn[n-]n1	ZINC000737705986	582247853	/nfs/dbraw/zinc/24/78/53/582247853.db2.gz	SDIJOFHCAKGKCL-LURJTMIESA-N	-2	1	288.271	-0.173	20	30		CBEDML
O=C1[N-]C(=O)C(=N[N-]c2ncccc2Cl)C(=O)N1	ZINC000814218846	582456048	/nfs/dbraw/zinc/45/60/48/582456048.db2.gz	RLXRKJYLFYFXHO-UHFFFAOYSA-N	-2	1	267.632	-0.131	20	30		CBEDML
C[C@@H]1CC(N=NC2=NC(=O)C(=O)[N-]2)CC[C@@H]1C(=O)[O-]	ZINC000814889659	582458898	/nfs/dbraw/zinc/45/88/98/582458898.db2.gz	LKKYTFXZLYGZNV-VDTYLAMSSA-N	-2	1	266.257	-0.535	20	30		CBEDML
C[C@@H]1CC(N=NC2=NC(=O)C(=O)[N-]2)CC[C@H]1C(=O)[O-]	ZINC000814889658	582458956	/nfs/dbraw/zinc/45/89/56/582458956.db2.gz	LKKYTFXZLYGZNV-IYSWYEEDSA-N	-2	1	266.257	-0.535	20	30		CBEDML
CNC(=O)C(C#N)=C([O-])c1ccc(-c2nn[n-]n2)s1	ZINC000821630097	582613759	/nfs/dbraw/zinc/61/37/59/582613759.db2.gz	MGQHCPQDWZDHPS-YFKPBYRVSA-N	-2	1	276.281	-0.003	20	30		CBEDML
CC(C[C@H]1CCCN1C(=O)[O-])N=NC1=NC(=O)C(=O)[N-]1	ZINC000833803889	583083735	/nfs/dbraw/zinc/08/37/35/583083735.db2.gz	SFYHRVFSGVDAEG-SSDOTTSWSA-N	-2	1	281.272	-0.503	20	30		CBEDML
O=C([O-])N1CCCC(N=NC2=NC(=O)C(=O)[N-]2)CC1	ZINC000834287936	583119080	/nfs/dbraw/zinc/11/90/80/583119080.db2.gz	BRPFMGZENZPKLF-UHFFFAOYSA-N	-2	1	267.245	-0.892	20	30		CBEDML
O=C([O-])c1cc(C=Nn2c(=O)cn[n-]c2=S)c[nH]1	ZINC001324207801	804119695	/nfs/dbraw/zinc/11/96/95/804119695.db2.gz	REIPSJKOISDMBQ-UHFFFAOYSA-N	-2	1	265.254	-0.165	20	30		CBEDML
Cc1cc(C(=O)NCC#CCO)[n-]c2nc(=O)[n-]c(=O)c1-2	ZINC001139145861	814618642	/nfs/dbraw/zinc/61/86/42/814618642.db2.gz	RXZBEBHMUKHVEK-UHFFFAOYSA-N	-2	1	288.263	-0.530	20	30		CBEDML
CSc1ncc(C(=O)N[C@@H]2CCN(O)C2=O)c(=O)[n-]1	ZINC001450153392	913649491	/nfs/dbraw/zinc/64/94/91/913649491.db2.gz	CHFMGQIILFAZFI-ZCFIWIBFSA-N	-2	1	284.297	-0.376	20	30		CBEDML
Cc1cc(C(=O)N[C@H](C)C#N)[n-]c2nc(=O)[n-]c(=O)c1-2	ZINC000174322756	220221173	/nfs/dbraw/zinc/22/11/73/220221173.db2.gz	MXYANTQYQCTPMS-ZCFIWIBFSA-N	-2	1	273.252	-0.026	20	30		CBEDML
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CC(C)(C)c1ccc([N-]N=C2C(=O)[N-]C(=O)NC2=O)nn1	ZINC001347599999	890486183	/nfs/dbraw/zinc/48/61/83/890486183.db2.gz	FVKOTVYXHVRVJZ-UHFFFAOYSA-N	-2	1	290.283	-0.092	20	30		CBEDML
CSc1ncc(C(=O)N[C@H]2CCN(O)C2=O)c(=O)[n-]1	ZINC001450153390	913651194	/nfs/dbraw/zinc/65/11/94/913651194.db2.gz	CHFMGQIILFAZFI-LURJTMIESA-N	-2	1	284.297	-0.376	20	30		CBEDML
CCOCCC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000736609509	582215313	/nfs/dbraw/zinc/21/53/13/582215313.db2.gz	BJCLQIQZAARUDT-UHFFFAOYSA-N	-2	1	276.260	-0.173	20	30		CBEDML
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CC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-]	ZINC000863408002	583841111	/nfs/dbraw/zinc/84/11/11/583841111.db2.gz	LTIZOFPMHHQYBG-MRVPVSSYSA-N	-2	1	286.265	-0.138	20	30		CBEDML
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COC(=O)[C@H](CCC(=O)[O-])[N-]S(=O)(=O)[C@H](C)C#N	ZINC001193169375	824010455	/nfs/dbraw/zinc/01/04/55/824010455.db2.gz	ZWWPJTGCOCNSPL-RQJHMYQMSA-N	-2	1	278.286	-0.776	20	30		CBEDML
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C[C@@H]1CC(N=NC2=NCC(=O)[N-]2)CC[C@@H]1C(=O)[O-]	ZINC001329196967	885964377	/nfs/dbraw/zinc/96/43/77/885964377.db2.gz	WLMHREXYRZVTRT-SVRRBLITSA-N	-2	1	252.274	-0.061	20	30		CBEDML
CCOC[C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-]	ZINC000290916831	352681159	/nfs/dbraw/zinc/68/11/59/352681159.db2.gz	HBIJUTPRPIIFMF-MRVPVSSYSA-N	-2	1	288.281	-0.081	20	30		CBEDML
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C[C@H]1C(N=NC2=NCC(=O)[N-]2)CC[C@H]1CC(=O)[O-]	ZINC000863176873	583832953	/nfs/dbraw/zinc/83/29/53/583832953.db2.gz	FOGRYTWPFYQLIH-RQJHMYQMSA-N	-2	1	252.274	-0.061	20	30		CBEDML
C[C@@H]1C(N=NC2=NCC(=O)[N-]2)CC[C@H]1CC(=O)[O-]	ZINC000863176868	583832964	/nfs/dbraw/zinc/83/29/64/583832964.db2.gz	FOGRYTWPFYQLIH-BQBZGAKWSA-N	-2	1	252.274	-0.061	20	30		CBEDML
C#C[C@H](CO)NC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1	ZINC001159761086	815593646	/nfs/dbraw/zinc/59/36/46/815593646.db2.gz	BGWGNLXMJRPDOF-SSDOTTSWSA-N	-2	1	288.263	-0.532	20	30		CBEDML
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