smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCN(CC(=O)[O-])C(=O)[C@H]1CCCN1C(=O)c1ccc2ccccc2c1[O-]	ZINC001588400265	958079344	/nfs/dbraw/zinc/07/93/44/958079344.db2.gz	UGKSHCBDKAQQQC-QGZVFWFLSA-N	-2	1	380.400	1.696	20	30		GDEDML
C=CCOC[C@H]([N-]S(=O)(=O)c1cc(Br)cnc1Cl)C(=O)[O-]	ZINC001588866297	984423974	/nfs/dbraw/zinc/42/39/74/984423974.db2.gz	LRGHGIGIVBMLSB-QMMMGPOBSA-N	-2	1	399.650	1.432	20	30		GDEDML
C[C@H](Oc1ccc(F)cc1Cl)C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000736176658	598839450	/nfs/dbraw/zinc/83/94/50/598839450.db2.gz	UNSJAGUSVSDGDO-LURJTMIESA-N	-2	1	376.739	1.660	20	30		GDEDML
CCc1nc(-c2ccc(C(=O)Nc3nc(-c4nn[n-]n4)c(C#N)[n-]3)cc2)n[nH]1	ZINC000821505409	607324289	/nfs/dbraw/zinc/32/42/89/607324289.db2.gz	PWTRGJDIVVOSPV-UHFFFAOYSA-N	-2	1	375.356	1.061	20	30		GDEDML
CCCNc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000821128515	599304072	/nfs/dbraw/zinc/30/40/72/599304072.db2.gz	WEYSNJBEIUNXJK-UHFFFAOYSA-N	-2	1	384.425	1.756	20	30		GDEDML
CC(C)COc1cccc(OCC(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)c1	ZINC000824270366	607512743	/nfs/dbraw/zinc/51/27/43/607512743.db2.gz	DDPQYMSATXCPHL-UHFFFAOYSA-N	-2	1	382.384	1.514	20	30		GDEDML
COc1ccc(CNC(=O)C(C#N)=C([O-])c2ccc(-c3nn[n-]n3)s2)cc1	ZINC000821798624	606176735	/nfs/dbraw/zinc/17/67/35/606176735.db2.gz	HUUGWBHECSUJDK-GFCCVEGCSA-N	-2	1	382.405	1.576	20	30		GDEDML
C=CC1(CC(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)CN(C(=O)OC(C)(C)C)C1	ZINC001573316005	947263405	/nfs/dbraw/zinc/26/34/05/947263405.db2.gz	RSFZIWUXIPFMGO-UHFFFAOYSA-N	-2	1	399.415	1.213	20	30		GDEDML
CC(C)(C)OC(=O)N1CC(C)(C)[C@@H]1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC001573853219	950322451	/nfs/dbraw/zinc/32/24/51/950322451.db2.gz	OLPLCWKUUSHAKO-JTQLQIEISA-N	-2	1	387.404	1.045	20	30		GDEDML
C=CCCC[C@@H](NS(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F)C(=O)[O-]	ZINC001573366960	963063370	/nfs/dbraw/zinc/06/33/70/963063370.db2.gz	QNMWNFAZQBAMPB-GFCCVEGCSA-N	-2	1	394.446	1.285	20	30		GDEDML
C#CC[C@H]([N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])C(=O)[O-]	ZINC001588424393	983455492	/nfs/dbraw/zinc/45/54/92/983455492.db2.gz	WKLKWFXSGBEESB-QMMMGPOBSA-N	-2	1	377.172	1.112	20	30		GDEDML
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(C#N)c(F)c2)cc(C(=O)[O-])c1	ZINC001598948930	998110657	/nfs/dbraw/zinc/11/06/57/998110657.db2.gz	KKYAHEZFLCTYEK-UHFFFAOYSA-N	-2	1	378.337	1.983	20	30		GDEDML
CCC[C@H]([N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)C(=O)[O-]	ZINC000263452492	531144355	/nfs/dbraw/zinc/14/43/55/531144355.db2.gz	BBNCBKDHFNKIJU-JTQLQIEISA-N	-2	1	379.207	1.991	20	30		GDEDML
Cc1oc(-c2ccccc2F)nc1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000737548246	599604710	/nfs/dbraw/zinc/60/47/10/599604710.db2.gz	PBPPNXMPRRIHRU-UHFFFAOYSA-N	-2	1	379.315	1.816	20	30		GDEDML
C=CC[C@H](NS(=O)(=O)c1ccc([N-]S(=O)(=O)CCC)cc1F)C(=O)[O-]	ZINC000654768198	653944364	/nfs/dbraw/zinc/94/43/64/653944364.db2.gz	AYXGUPVHFMUNBV-LBPRGKRZSA-N	-2	1	394.446	1.285	20	30		GDEDML
Cc1cc(S(=O)(=O)[N-]c2ccccc2-n2cnc(C#N)n2)ccc1C(=O)[O-]	ZINC000368071529	971550528	/nfs/dbraw/zinc/55/05/28/971550528.db2.gz	UTHBZXSHXIUYSE-UHFFFAOYSA-N	-2	1	383.389	1.946	20	30		GDEDML
C[C@]1(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)CCCN1C(=O)c1ccccc1	ZINC001575614806	950553586	/nfs/dbraw/zinc/55/35/86/950553586.db2.gz	QMHYRQGRIHUPRP-GOSISDBHSA-N	-2	1	391.395	1.095	20	30		GDEDML
C=CCCC[C@H]([N-]S(=O)(=O)N=[S@@](C)(=O)c1ccccc1F)C(=O)[O-]	ZINC001588798237	984234204	/nfs/dbraw/zinc/23/42/04/984234204.db2.gz	YMHQPDZYGAANMU-MYODQAERSA-N	-2	1	378.447	1.926	20	30		GDEDML
COC(=O)[C@@](C)([N-]S(=O)(=O)c1ccc(C#N)cc1C(=O)[O-])c1ccccc1	ZINC001598689422	995039954	/nfs/dbraw/zinc/03/99/54/995039954.db2.gz	UUPYVLMNDKUXLC-SFHVURJKSA-N	-2	1	388.401	1.623	20	30		GDEDML
Cc1ncsc1[C@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)C(=O)[O-]	ZINC000527051980	531312017	/nfs/dbraw/zinc/31/20/17/531312017.db2.gz	UMYDXYSNWZHFSJ-NSHDSACASA-N	-2	1	382.379	1.336	20	30		GDEDML
CCCNC(=O)Nc1ccc(CC(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1	ZINC000736487402	598285042	/nfs/dbraw/zinc/28/50/42/598285042.db2.gz	GBZRLSUYBPJXOJ-UHFFFAOYSA-N	-2	1	394.399	1.174	20	30		GDEDML
N#CCN(CC(=O)[O-])C(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1	ZINC000739087951	600406343	/nfs/dbraw/zinc/40/63/43/600406343.db2.gz	PZQMFLCMVVEFHP-UHFFFAOYSA-N	-2	1	391.380	1.677	20	30		GDEDML
Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1ccc(CC(=O)NCC(=O)[O-])cc1	ZINC000738500818	600493018	/nfs/dbraw/zinc/49/30/18/600493018.db2.gz	CZLUTVUQGFSPDO-UHFFFAOYSA-N	-2	1	387.417	1.411	20	30		GDEDML
Cc1nn(CC(F)(F)F)c(C)c1CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000826334226	608116210	/nfs/dbraw/zinc/11/62/10/608116210.db2.gz	MJEZNYZODVDNCV-UHFFFAOYSA-N	-2	1	394.321	1.018	20	30		GDEDML
Cc1cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)nn1-c1cccc(Cl)c1	ZINC000826260992	609267692	/nfs/dbraw/zinc/26/76/92/609267692.db2.gz	MWRAXTSSELAWQM-UHFFFAOYSA-N	-2	1	394.786	1.861	20	30		GDEDML
N#Cc1ccc(S(=O)(=O)[N-][C@H](Cc2ccc(Br)cc2)C(=O)[O-])o1	ZINC000555221680	650687437	/nfs/dbraw/zinc/68/74/37/650687437.db2.gz	NTVOWJHCYIWOQW-GFCCVEGCSA-N	-2	1	399.222	1.888	20	30		GDEDML
C#CC[C@H](CO)NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-]	ZINC000816670925	655331410	/nfs/dbraw/zinc/33/14/10/655331410.db2.gz	JLICQGHDYRCWHN-GFCCVEGCSA-N	-2	1	380.447	1.369	20	30		GDEDML
CC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1	ZINC000013247413	956988626	/nfs/dbraw/zinc/98/86/26/956988626.db2.gz	IWSSQSDJMRFNEJ-UHFFFAOYSA-N	-3	1	398.418	1.851	20	30		GDEDML
C=CCCC[C@H](NS(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F)C(=O)[O-]	ZINC001573366961	963062393	/nfs/dbraw/zinc/06/23/93/963062393.db2.gz	QNMWNFAZQBAMPB-LBPRGKRZSA-N	-2	1	394.446	1.285	20	30		GDEDML
C[C@H](C#N)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1	ZINC001589335337	986208409	/nfs/dbraw/zinc/20/84/09/986208409.db2.gz	OSGMUDVHZROPLW-LLVKDONJSA-N	-2	1	394.430	1.871	20	30		GDEDML
Cc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)N(CC#N)CC(=O)[O-])cc1	ZINC000738778778	600405508	/nfs/dbraw/zinc/40/55/08/600405508.db2.gz	VFNNXDJXPASWAG-UHFFFAOYSA-N	-2	1	387.417	1.846	20	30		GDEDML
CCN(CCC#N)Cc1nc(=O)c2c(CC(=O)[O-])c(C(=O)OC)sc2[n-]1	ZINC000829697710	601011788	/nfs/dbraw/zinc/01/17/88/601011788.db2.gz	YFVWNRVDFLOHSQ-UHFFFAOYSA-N	-2	1	378.410	1.134	20	30		GDEDML
C=CCNC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])nc2)cc1	ZINC000833376722	604685275	/nfs/dbraw/zinc/68/52/75/604685275.db2.gz	QIKXJCJVSVZXEH-UHFFFAOYSA-N	-2	1	376.394	1.888	20	30		GDEDML
C=CCC[C@@H]([N-]S(=O)(=O)c1cc(C(=O)OC)c(Cl)cc1F)C(=O)[O-]	ZINC000794762600	655153253	/nfs/dbraw/zinc/15/32/53/655153253.db2.gz	USZJPZXZTYQBDR-LLVKDONJSA-N	-2	1	379.793	1.963	20	30		GDEDML
C=C(C)C[C@@H](NC(=O)C[N-]S(=O)(=O)c1c(Cl)cccc1Cl)C(=O)[O-]	ZINC001588543145	983611067	/nfs/dbraw/zinc/61/10/67/983611067.db2.gz	WYQHSCJHTMNSPM-LLVKDONJSA-N	-2	1	395.264	1.807	20	30		GDEDML
N#Cc1cc(F)c(S(=O)(=O)[N-][C@@H](CC2CC2)C(=O)[O-])cc1Br	ZINC000581432750	532081643	/nfs/dbraw/zinc/08/16/43/532081643.db2.gz	JBDZZCSTJBRMHG-NSHDSACASA-N	-2	1	391.218	1.991	20	30		GDEDML
CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)[C@@](C)(C#N)CC(=O)[O-])c1	ZINC000820344182	597630517	/nfs/dbraw/zinc/63/05/17/597630517.db2.gz	UIHXXAXMYGSLNY-MRXNPFEDSA-N	-2	1	383.426	1.366	20	30		GDEDML
Cc1nc(-c2nn[n-]n2)c([N-]N=C2C(=O)Nc3ccc(C(F)(F)F)cc32)o1	ZINC000822422672	606637035	/nfs/dbraw/zinc/63/70/35/606637035.db2.gz	BPEFGILZSOMREE-UHFFFAOYSA-N	-2	1	378.274	1.950	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2cccc(COC3CCOCC3)c2)nc1-c1nn[n-]n1	ZINC000822815365	607145801	/nfs/dbraw/zinc/14/58/01/607145801.db2.gz	PUQHWIDUICVTGZ-UHFFFAOYSA-N	-2	1	394.395	1.409	20	30		GDEDML
N#Cc1[n-]c(NC(=O)Cc2c[nH]c3ccc([N+](=O)[O-])cc23)nc1-c1nn[n-]n1	ZINC000826382622	608011756	/nfs/dbraw/zinc/01/17/56/608011756.db2.gz	NJOUGFLKZUJLHH-UHFFFAOYSA-N	-2	1	378.312	1.032	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2csc(Cc3cccc(F)c3)n2)nc1-c1nn[n-]n1	ZINC000826382527	609147366	/nfs/dbraw/zinc/14/73/66/609147366.db2.gz	IGFKWELYKPUYNR-UHFFFAOYSA-N	-2	1	395.383	1.900	20	30		GDEDML
C=C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cc(C(=O)OC)c(Cl)cc1F	ZINC000837291250	655175445	/nfs/dbraw/zinc/17/54/45/655175445.db2.gz	JIHTWYKCJKMUFX-QMMMGPOBSA-N	-2	1	379.793	1.963	20	30		GDEDML
C=CCC[C@@H]([N-]S(=O)(=O)c1cc(Cl)cc(C(=O)OC)c1F)C(=O)[O-]	ZINC000848675434	655498507	/nfs/dbraw/zinc/49/85/07/655498507.db2.gz	AEARVSSPBJZATF-SNVBAGLBSA-N	-2	1	379.793	1.963	20	30		GDEDML
Cc1cccc([C@@H]([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C#N)C(=O)[O-])c1	ZINC001605330991	973210380	/nfs/dbraw/zinc/21/03/80/973210380.db2.gz	TUJPCWINGFEYKY-OAHLLOKOSA-N	-2	1	375.362	1.879	20	30		GDEDML
C=CCC[C@@H]([N-]S(=O)(=O)c1cc(F)cc(C(=O)[O-])c1F)C(=O)OCC	ZINC001588778716	984162419	/nfs/dbraw/zinc/16/24/19/984162419.db2.gz	JTAZMHUPXZJSJQ-LLVKDONJSA-N	-2	1	377.365	1.839	20	30		GDEDML
CC(C)(C)OC(=O)c1ccc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1	ZINC000824114380	608199206	/nfs/dbraw/zinc/19/92/06/608199206.db2.gz	QTTABKJOPJQDBX-UHFFFAOYSA-N	-2	1	380.368	1.669	20	30		GDEDML
Cc1cc(C)n(N=Cc2[nH]nc3cc(C(=O)[O-])ccc23)c(=O)c1-c1nn[n-]n1	ZINC000826265906	608229032	/nfs/dbraw/zinc/22/90/32/608229032.db2.gz	SKUOIOXLBOOJGI-UHFFFAOYSA-N	-2	1	378.352	1.102	20	30		GDEDML
COc1ccc([N-]S(=O)(=O)c2ccc(C#N)nc2)cc1[N-]S(C)(=O)=O	ZINC000509575867	648292561	/nfs/dbraw/zinc/29/25/61/648292561.db2.gz	YVPDPDDLVJMGPU-UHFFFAOYSA-N	-2	1	382.423	1.134	20	30		GDEDML
C#CC[C@H](CO)NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-]	ZINC000816674885	655331433	/nfs/dbraw/zinc/33/14/33/655331433.db2.gz	MYSAFECQLDFCBW-GFCCVEGCSA-N	-2	1	380.447	1.369	20	30		GDEDML
Cc1ccc(S(=O)(=O)[N-]c2ccccc2-n2cnc(C#N)n2)cc1C(=O)[O-]	ZINC000368171574	971549853	/nfs/dbraw/zinc/54/98/53/971549853.db2.gz	RVJLXSRBYUOAFQ-UHFFFAOYSA-N	-2	1	383.389	1.946	20	30		GDEDML
N#Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCOCC3)cc2C(=O)[O-])cn1	ZINC000564511887	974548946	/nfs/dbraw/zinc/54/89/46/974548946.db2.gz	PTVXFVZYRLKWHU-UHFFFAOYSA-N	-2	1	388.405	1.289	20	30		GDEDML
C=C(C)C[C@H]([N-]S(=O)(=O)c1cc(F)cc(C(=O)[O-])c1F)C(=O)OCC	ZINC001588555875	983637938	/nfs/dbraw/zinc/63/79/38/983637938.db2.gz	VPMNZILSPVYMKD-NSHDSACASA-N	-2	1	377.365	1.839	20	30		GDEDML
COc1ncc(NC(=O)c2ccc(-n3[n-]c(CC(=O)[O-])cc3=O)cc2)cc1C#N	ZINC001599733543	991741167	/nfs/dbraw/zinc/74/11/67/991741167.db2.gz	AHBSRQSKCFUWBM-UHFFFAOYSA-N	-2	1	393.359	1.320	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2cc3c(cccc3Br)[nH]2)nc1-c1nn[n-]n1	ZINC000737705141	598285286	/nfs/dbraw/zinc/28/52/86/598285286.db2.gz	KYHUKVDVGQKCSR-UHFFFAOYSA-N	-2	1	398.184	1.958	20	30		GDEDML
CCOc1cccc2c1OCC(C(=O)Nc1nc(-c3nn[n-]n3)c(C#N)[n-]1)=C2	ZINC000821430711	606658239	/nfs/dbraw/zinc/65/82/39/606658239.db2.gz	FGUYGZHRGPACRO-UHFFFAOYSA-N	-2	1	378.352	1.275	20	30		GDEDML
CC(C)c1nc(-c2nn[n-]n2)c(N=NCc2[nH]nc3cc(C(=O)[O-])ccc32)o1	ZINC000824353234	608228084	/nfs/dbraw/zinc/22/80/84/608228084.db2.gz	ZGRYMGGXLNIXIC-UHFFFAOYSA-N	-2	1	381.356	1.999	20	30		GDEDML
C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F	ZINC000581196526	651965092	/nfs/dbraw/zinc/96/50/92/651965092.db2.gz	XCZNGBRBHGTCIU-ZETCQYMHSA-N	-2	1	379.207	1.991	20	30		GDEDML
O=S(=O)([N-]N=c1c(F)c(F)[n-]c(F)c1F)c1cnn(CC(F)(F)F)c1	ZINC000775252136	654663209	/nfs/dbraw/zinc/66/32/09/654663209.db2.gz	OTVLCBYQHNRQKI-UHFFFAOYSA-N	-2	1	393.244	1.702	20	30		GDEDML
CC(C)COc1ncc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1Cl	ZINC000824272172	946641764	/nfs/dbraw/zinc/64/17/64/946641764.db2.gz	VHHPEDSMLHDDDY-UHFFFAOYSA-N	-2	1	387.791	1.797	20	30		GDEDML
CC(C)[C@H](Oc1ccccc1C#N)C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC001574083219	948877183	/nfs/dbraw/zinc/87/71/83/948877183.db2.gz	QNASLWVLUAJBDE-AWEZNQCLSA-N	-2	1	377.368	1.375	20	30		GDEDML
C=CCC[C@H]([N-]S(=O)(=O)c1cc(F)cc(C(=O)[O-])c1F)C(=O)OCC	ZINC001588778717	984162454	/nfs/dbraw/zinc/16/24/54/984162454.db2.gz	JTAZMHUPXZJSJQ-NSHDSACASA-N	-2	1	377.365	1.839	20	30		GDEDML
CC#CC[C@@H]([N-]S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-])C(=O)[O-]	ZINC000275012568	532253320	/nfs/dbraw/zinc/25/33/20/532253320.db2.gz	NMAWCIGQBQOWAA-SECBINFHSA-N	-2	1	391.199	1.502	20	30		GDEDML
COc1ccc(Cl)cc1NCCC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000821827713	599314727	/nfs/dbraw/zinc/31/47/27/599314727.db2.gz	JFUUAGGFZWVIEM-UHFFFAOYSA-N	-2	1	387.791	1.564	20	30		GDEDML
N#Cc1[n-]c(NC(=O)CSc2nccc3ccccc32)nc1-c1nn[n-]n1	ZINC000822815346	607145746	/nfs/dbraw/zinc/14/57/46/607145746.db2.gz	PJWNPROCZSZNLX-UHFFFAOYSA-N	-2	1	377.393	1.740	20	30		GDEDML
N#Cc1ccc(O)c([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nnn[n-]2)c1	ZINC000822832757	607156313	/nfs/dbraw/zinc/15/63/13/607156313.db2.gz	FTGRLOAHFXAVSH-UHFFFAOYSA-N	-2	1	387.337	1.153	20	30		GDEDML
N#Cc1ccc(O)c([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nn[n-]n2)c1	ZINC000822832757	607156315	/nfs/dbraw/zinc/15/63/15/607156315.db2.gz	FTGRLOAHFXAVSH-UHFFFAOYSA-N	-2	1	387.337	1.153	20	30		GDEDML
N#Cc1cc(F)c(S(=O)(=O)[N-]CC2(C(=O)[O-])CC2)cc1Br	ZINC000578873323	651821240	/nfs/dbraw/zinc/82/12/40/651821240.db2.gz	QPIUTGKUCLNMMX-UHFFFAOYSA-N	-2	1	377.191	1.603	20	30		GDEDML
N#Cc1[n-]c(NC(=O)CCOc2ccc(F)cc2Cl)nc1-c1nn[n-]n1	ZINC001571121978	952524028	/nfs/dbraw/zinc/52/40/28/952524028.db2.gz	GXCUDGHRXPEUSY-UHFFFAOYSA-N	-2	1	376.739	1.662	20	30		GDEDML
C#CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(C(=O)OC)c2)cc1	ZINC000736089295	599838363	/nfs/dbraw/zinc/83/83/63/599838363.db2.gz	JDNPGIIZUDOVPL-UHFFFAOYSA-N	-2	1	389.385	1.984	20	30		GDEDML
N#CCc1ccnc(NC(=O)c2ccc(-n3[n-]c(CC(=O)[O-])cc3=O)cc2)c1	ZINC000833068787	602108054	/nfs/dbraw/zinc/10/80/54/602108054.db2.gz	CZROUUUDMBSMRY-UHFFFAOYSA-N	-2	1	377.360	1.506	20	30		GDEDML
CSc1nc([O-])c(C(=O)N=c2nc(C3CCOCC3)[n-]s2)cc1C#N	ZINC000600514463	652544289	/nfs/dbraw/zinc/54/42/89/652544289.db2.gz	PFRJXYUKAWRSHK-UHFFFAOYSA-N	-2	1	377.451	1.800	20	30		GDEDML
O=C([O-])COc1ccc(C=Nn2c(=O)cn[n-]c2=S)cc1Br	ZINC000766475126	655267424	/nfs/dbraw/zinc/26/74/24/655267424.db2.gz	RAYWVZICQJUMKQ-UHFFFAOYSA-N	-2	1	385.199	1.035	20	30		GDEDML
CC(C)[C@@H](Oc1ccccc1C#N)C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC001574083220	948878246	/nfs/dbraw/zinc/87/82/46/948878246.db2.gz	QNASLWVLUAJBDE-CQSZACIVSA-N	-2	1	377.368	1.375	20	30		GDEDML
O=C([O-])COc1ccc(C=N[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000748248278	978687205	/nfs/dbraw/zinc/68/72/05/978687205.db2.gz	KNEIIZJKBWSOPD-UHFFFAOYSA-N	-2	1	379.350	1.371	20	30		GDEDML
C#CCC1(NC(=O)c2ccc(-n3[n-]c(CC(=O)[O-])cc3=O)cc2)CCOCC1	ZINC001588427995	983459362	/nfs/dbraw/zinc/45/93/62/983459362.db2.gz	VYMUUWQLDCRZBM-UHFFFAOYSA-N	-2	1	383.404	1.095	20	30		GDEDML
N#Cc1ccc(S(=O)(=O)[N-]c2ccc(-n3nn[n-]c3=O)cc2)cc1Cl	ZINC000189510531	530914710	/nfs/dbraw/zinc/91/47/10/530914710.db2.gz	QYHRXQRPBXCUMD-UHFFFAOYSA-N	-2	1	376.785	1.281	20	30		GDEDML
N#Cc1[n-]c(NC(=O)Cc2coc(-c3ccc(F)cc3)n2)nc1-c1nn[n-]n1	ZINC000737704405	598840655	/nfs/dbraw/zinc/84/06/55/598840655.db2.gz	FJVCMCLZKLYJSP-UHFFFAOYSA-N	-2	1	379.315	1.437	20	30		GDEDML
N#Cc1[n-]c(NC(=O)CCc2ccc(Br)cc2)nc1-c1nn[n-]n1	ZINC000822815404	606378564	/nfs/dbraw/zinc/37/85/64/606378564.db2.gz	QYJQWVGCDKHNNH-UHFFFAOYSA-N	-2	1	387.201	1.795	20	30		GDEDML
CO[C@H](C[N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)CC(=O)[O-]	ZINC000580836974	651942929	/nfs/dbraw/zinc/94/29/29/651942929.db2.gz	LNSKOKDJESMDLB-QMMMGPOBSA-N	-2	1	395.206	1.228	20	30		GDEDML
C=C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cc(Cl)cc(C(=O)OC)c1F	ZINC000594571093	652315711	/nfs/dbraw/zinc/31/57/11/652315711.db2.gz	HKUKBTIIIDXUGX-SECBINFHSA-N	-2	1	379.793	1.963	20	30		GDEDML
C=CCC[C@H]([N-]S(=O)(=O)c1cc(C(=O)OC)c(Cl)cc1F)C(=O)[O-]	ZINC000794762602	655153179	/nfs/dbraw/zinc/15/31/79/655153179.db2.gz	USZJPZXZTYQBDR-NSHDSACASA-N	-2	1	379.793	1.963	20	30		GDEDML
C#CCN(CC#N)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-]	ZINC000799086239	655284695	/nfs/dbraw/zinc/28/46/95/655284695.db2.gz	SZWGQVZMCZVZGE-UHFFFAOYSA-N	-2	1	375.431	1.853	20	30		GDEDML
N#Cc1ccc(C(=O)N2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])cc1[O-]	ZINC001605597181	973896223	/nfs/dbraw/zinc/89/62/23/973896223.db2.gz	FJOGTODWZONWOH-CMPLNLGQSA-N	-3	1	385.298	1.000	20	30		GDEDML
CN(Cc1ccc(C#N)cc1)C(=O)c1ccc(-n2[n-]c(CC(=O)[O-])cc2=O)cc1	ZINC001598509368	992549607	/nfs/dbraw/zinc/54/96/07/992549607.db2.gz	UJCJQCHJUHSDGF-UHFFFAOYSA-N	-2	1	390.399	1.937	20	30		GDEDML
O=C(C[N-]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)[N-]CC(F)(F)F	ZINC000180191974	530760172	/nfs/dbraw/zinc/76/01/72/530760172.db2.gz	QIOBEQGBLUDXTN-UHFFFAOYSA-N	-2	1	386.220	1.339	20	30		GDEDML
Cc1nc([N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)nc2)sc1SCC#N	ZINC000737483426	598438564	/nfs/dbraw/zinc/43/85/64/598438564.db2.gz	WHYLPAOPSOEHNE-UHFFFAOYSA-N	-2	1	394.467	1.443	20	30		GDEDML
Cc1nc([N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)nc2)sc1SCC#N	ZINC000737483426	598438566	/nfs/dbraw/zinc/43/85/66/598438566.db2.gz	WHYLPAOPSOEHNE-UHFFFAOYSA-N	-2	1	394.467	1.443	20	30		GDEDML
CC(C)C(=O)N(C)Cc1ccc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1	ZINC000820010584	599313484	/nfs/dbraw/zinc/31/34/84/599313484.db2.gz	ABGRJSJZIHBURU-UHFFFAOYSA-N	-2	1	393.411	1.328	20	30		GDEDML
C[C@@H]1CCC[C@@](C#N)(NC(=O)c2ccc(-n3[n-]c(CC(=O)[O-])cc3=O)cc2)C1	ZINC000736772913	600258433	/nfs/dbraw/zinc/25/84/33/600258433.db2.gz	JOYXCPGXUNEAAW-ZUOKHONESA-N	-2	1	382.420	1.995	20	30		GDEDML
Cc1cc(C#N)ccc1S(=O)(=O)[N-]c1ccc(C(=O)NCCC(=O)[O-])cc1	ZINC000524851620	600693262	/nfs/dbraw/zinc/69/32/62/600693262.db2.gz	RYQBIVOTYIEJBJ-UHFFFAOYSA-N	-2	1	387.417	1.872	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2cc(F)c(F)cc2Br)nc1-c1nn[n-]n1	ZINC000826382662	607563329	/nfs/dbraw/zinc/56/33/29/607563329.db2.gz	PHYGYWNLWCCRRZ-UHFFFAOYSA-N	-2	1	395.127	1.754	20	30		GDEDML
N#C[C@@H](C(=O)COCCNC(=O)[O-])c1nc(=O)c2c3c(sc2[n-]1)CCCC3	ZINC000740304370	602676015	/nfs/dbraw/zinc/67/60/15/602676015.db2.gz	UGVBXHJILMEUPD-JTQLQIEISA-N	-2	1	390.421	1.736	20	30		GDEDML
O=C([O-])N[C@H]1CCCCCC1=N[N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1	ZINC000834181399	606080245	/nfs/dbraw/zinc/08/02/45/606080245.db2.gz	GIGOCPHIZXXQFK-ZDUSSCGKSA-N	-2	1	384.414	1.971	20	30		GDEDML
Cc1[nH]c(=O)c(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1-c1ccccc1	ZINC000822010069	606128163	/nfs/dbraw/zinc/12/81/63/606128163.db2.gz	LXWAUPPOCUWWRK-UHFFFAOYSA-N	-2	1	387.363	1.790	20	30		GDEDML
COc1ccc(S(=O)(=O)[N-]c2ccccc2-n2cnc(C#N)n2)cc1C(=O)[O-]	ZINC000378020481	971566126	/nfs/dbraw/zinc/56/61/26/971566126.db2.gz	VPGUEYSYXZBKLW-UHFFFAOYSA-N	-2	1	399.388	1.647	20	30		GDEDML
CC(C)(C)OC(=O)N1CCO[C@](C(=O)[O-])(C(=O)N([O-])Cc2ccc(F)cc2)C1	ZINC001573451807	958877529	/nfs/dbraw/zinc/87/75/29/958877529.db2.gz	KLXXKGHXIHTISD-SFHVURJKSA-N	-2	1	398.387	1.634	20	30		GDEDML
C#CC[C@@H]([N-]S(=O)(=O)c1cc(C(=O)OCC)c(Cl)cc1F)C(=O)[O-]	ZINC001588424592	983455871	/nfs/dbraw/zinc/45/58/71/983455871.db2.gz	XRYKYXXDRLSLHZ-LLVKDONJSA-N	-2	1	377.777	1.411	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2ccc(Oc3ccc(C#N)cn3)cc2)nc1-c1nn[n-]n1	ZINC000737720835	598718935	/nfs/dbraw/zinc/71/89/35/598718935.db2.gz	AGGMPPNKXMZYGP-UHFFFAOYSA-N	-2	1	398.346	1.773	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2csc(-c3ccc(F)cc3)n2)nc1-c1nn[n-]n1	ZINC000737705328	598719081	/nfs/dbraw/zinc/71/90/81/598719081.db2.gz	NZWWHQQDFMHUSQ-UHFFFAOYSA-N	-2	1	381.356	1.976	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2cc(Cl)nc(N3CCCC3)c2)nc1-c1nn[n-]n1	ZINC000737706784	598798970	/nfs/dbraw/zinc/79/89/70/598798970.db2.gz	ZWWNDEBCUFBFSF-UHFFFAOYSA-N	-2	1	384.791	1.362	20	30		GDEDML
Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1nn(C(C)(C)C)cc1-c1nn[n-]n1	ZINC000822225135	606709459	/nfs/dbraw/zinc/70/94/59/606709459.db2.gz	PVVICXHUAARIIW-UHFFFAOYSA-N	-2	1	386.441	1.799	20	30		GDEDML
N#Cc1[n-]c(NC(=O)CCCOc2ccc3c(c2)CCC3)nc1-c1nn[n-]n1	ZINC000822815686	607145769	/nfs/dbraw/zinc/14/57/69/607145769.db2.gz	XAHAJKMSJFSVCQ-UHFFFAOYSA-N	-2	1	378.396	1.748	20	30		GDEDML
CS(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(CC#N)cc2)cc(C(=O)[O-])c1	ZINC001599767855	992204692	/nfs/dbraw/zinc/20/46/92/992204692.db2.gz	NTUIDLPWLHIMHG-UHFFFAOYSA-N	-2	1	394.430	1.655	20	30		GDEDML
Cc1cc([O-])c(C(=O)C=Cc2ccc(OCC(=O)[O-])c([N+](=O)[O-])c2)c(=O)o1	ZINC001594110292	998207562	/nfs/dbraw/zinc/20/75/62/998207562.db2.gz	SCMQXEDVZJKBCR-ZENLRNHISA-N	-2	1	375.289	1.286	20	30		GDEDML
C[C@](C#N)(CC(=O)[O-])C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-]	ZINC000819846999	597630167	/nfs/dbraw/zinc/63/01/67/597630167.db2.gz	JCVSUWMLAIXFKI-MRXNPFEDSA-N	-2	1	381.410	1.120	20	30		GDEDML
N#Cc1[n-]c(NC(=O)CNc2cccc(C(F)(F)F)c2)nc1-c1nn[n-]n1	ZINC000737706041	598258986	/nfs/dbraw/zinc/25/89/86/598258986.db2.gz	UOQMGXVFZALBBL-UHFFFAOYSA-N	-2	1	377.290	1.531	20	30		GDEDML
N#CCN(CC(=O)[O-])C(=O)c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1	ZINC000739087473	600405958	/nfs/dbraw/zinc/40/59/58/600405958.db2.gz	MKEUZYHUPKIYSP-UHFFFAOYSA-N	-2	1	391.380	1.677	20	30		GDEDML
COc1ccc(-c2cncc(C(=O)Nc3nc(-c4nn[n-]n4)c(C#N)[n-]3)c2)cc1	ZINC000821732321	606907722	/nfs/dbraw/zinc/90/77/22/606907722.db2.gz	MZZQEBRIJXZHEX-UHFFFAOYSA-N	-2	1	387.363	1.784	20	30		GDEDML
Cc1ccc(C#N)cc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1	ZINC000822225163	607155912	/nfs/dbraw/zinc/15/59/12/607155912.db2.gz	QSOBUZYDGRRVRL-UHFFFAOYSA-N	-2	1	385.365	1.756	20	30		GDEDML
C=C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cc(C(=O)OC)oc1Br	ZINC000837293638	655176552	/nfs/dbraw/zinc/17/65/52/655176552.db2.gz	YWMDEARHNQTEBM-SSDOTTSWSA-N	-2	1	396.215	1.526	20	30		GDEDML
CC(C)(C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)c1cccc(C(F)(F)F)n1	ZINC001573787903	949190072	/nfs/dbraw/zinc/19/00/72/949190072.db2.gz	DLSHLMYLRQUSOX-UHFFFAOYSA-N	-2	1	391.317	1.792	20	30		GDEDML
O=C([O-])[C@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCCN1CCOCC(F)(F)C(F)F	ZINC000852737491	955849266	/nfs/dbraw/zinc/84/92/66/955849266.db2.gz	SZFFBJYWFWZOBI-JGVFFNPUSA-N	-2	1	398.275	1.500	20	30		GDEDML
N#Cc1ccc(C(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])cc1[O-]	ZINC001605597183	973895983	/nfs/dbraw/zinc/89/59/83/973895983.db2.gz	FJOGTODWZONWOH-PWSUYJOCSA-N	-3	1	385.298	1.000	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2cccc(Oc3nccs3)c2)nc1-c1nn[n-]n1	ZINC000737706673	599493539	/nfs/dbraw/zinc/49/35/39/599493539.db2.gz	XZIFELUDCBWQMN-UHFFFAOYSA-N	-2	1	379.365	1.963	20	30		GDEDML
COC(=O)c1ccc(C(=O)[O-])c(S(=O)(=O)[N-]c2ccc(F)c(C#N)c2)c1	ZINC000737685160	599850265	/nfs/dbraw/zinc/85/02/65/599850265.db2.gz	ZVVDTUZFCADRGF-UHFFFAOYSA-N	-2	1	378.337	1.983	20	30		GDEDML
C=CC[C@@H](CO)NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-]	ZINC000756647098	655025454	/nfs/dbraw/zinc/02/54/54/655025454.db2.gz	PZTSEIKRHMCKER-LBPRGKRZSA-N	-2	1	382.463	1.921	20	30		GDEDML
N#CC1(CC(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])CCCCC1	ZINC000851703717	969284352	/nfs/dbraw/zinc/28/43/52/969284352.db2.gz	XYSBKBOCPUQDGK-DGCLKSJQSA-N	-2	1	389.374	1.973	20	30		GDEDML
C=CCOC[C@H]([N-]S(=O)(=O)c1cc(Cl)c([N+](=O)[O-])cc1F)C(=O)[O-]	ZINC001588867197	984431123	/nfs/dbraw/zinc/43/11/23/984431123.db2.gz	VYDYPISZPDKIKK-VIFPVBQESA-N	-2	1	382.753	1.321	20	30		GDEDML
Cc1cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)c(C)n1Cc1ccccn1	ZINC000737237717	598965071	/nfs/dbraw/zinc/96/50/71/598965071.db2.gz	DAZWVTGXPCAKDA-UHFFFAOYSA-N	-2	1	388.395	1.575	20	30		GDEDML
CC(C)(C)OC(=O)N[C@H]1CC[C@H](C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)C1	ZINC000819940139	599313409	/nfs/dbraw/zinc/31/34/09/599313409.db2.gz	PYCPFLKAUUJFBS-IUCAKERBSA-N	-2	1	387.404	1.093	20	30		GDEDML
Cc1c(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cnn1-c1cc(C)ccc1C	ZINC000822231116	607423186	/nfs/dbraw/zinc/42/31/86/607423186.db2.gz	ZWFCHQSRLVGDOU-UHFFFAOYSA-N	-2	1	388.395	1.825	20	30		GDEDML
C=CCCOCCCCC(=O)N1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-]	ZINC001588460524	958476317	/nfs/dbraw/zinc/47/63/17/958476317.db2.gz	NCOVYZFLGMMZMN-JSGCOSHPSA-N	-2	1	394.390	1.872	20	30		GDEDML
C=C(C)C[C@@H]([N-]S(=O)(=O)c1cc(C(=O)OC)c(Cl)cc1F)C(=O)[O-]	ZINC001573323364	962771473	/nfs/dbraw/zinc/77/14/73/962771473.db2.gz	AHHOCOPOUBJSDO-LLVKDONJSA-N	-2	1	379.793	1.963	20	30		GDEDML
COc1cc(C#N)ccc1CN1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-]	ZINC001574176957	962791051	/nfs/dbraw/zinc/79/10/51/962791051.db2.gz	ANVXFYBSYLJIQU-GXTWGEPZSA-N	-2	1	385.342	1.663	20	30		GDEDML
COc1cc(C#N)ccc1CN1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-]	ZINC001574176965	962791158	/nfs/dbraw/zinc/79/11/58/962791158.db2.gz	ANVXFYBSYLJIQU-TZMCWYRMSA-N	-2	1	385.342	1.663	20	30		GDEDML
C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(O)cc2C(=O)[O-])c1	ZINC000776435236	978748846	/nfs/dbraw/zinc/74/88/46/978748846.db2.gz	ZHGZACBZCPQHRU-UHFFFAOYSA-N	-2	1	376.390	1.807	20	30		GDEDML
C#CC[C@@H]([N-]S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-])C(=O)[O-]	ZINC001588424663	983455946	/nfs/dbraw/zinc/45/59/46/983455946.db2.gz	YSVCZJNXBZLIAO-MRVPVSSYSA-N	-2	1	377.172	1.112	20	30		GDEDML
C=C(C)C[C@H](NC(=O)C[N-]S(=O)(=O)c1c(Cl)cccc1Cl)C(=O)[O-]	ZINC001588543146	983611000	/nfs/dbraw/zinc/61/10/00/983611000.db2.gz	WYQHSCJHTMNSPM-NSHDSACASA-N	-2	1	395.264	1.807	20	30		GDEDML
C=C(C)C[C@H]([N-]S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1F)C(=O)OC	ZINC001588555820	983637388	/nfs/dbraw/zinc/63/73/88/983637388.db2.gz	UDZFMIUTPXEKGG-JTQLQIEISA-N	-2	1	379.793	1.963	20	30		GDEDML
CCOC(=O)[C@H]([N-]S(=O)(=O)c1ccc(C#N)cc1C(=O)[O-])c1ccccc1	ZINC001596688326	984790890	/nfs/dbraw/zinc/79/08/90/984790890.db2.gz	RUSFTENYBWFJCW-MRXNPFEDSA-N	-2	1	388.401	1.839	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2n[nH]c3ccc(Br)cc32)nc1-c1nn[n-]n1	ZINC000737705725	598718943	/nfs/dbraw/zinc/71/89/43/598718943.db2.gz	QKLSWBYKOYCVQZ-UHFFFAOYSA-N	-2	1	399.172	1.353	20	30		GDEDML
CC(C)(C)OC(=O)N[C@H]1CC[C@@H](C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)C1	ZINC000819940137	599313418	/nfs/dbraw/zinc/31/34/18/599313418.db2.gz	PYCPFLKAUUJFBS-BDAKNGLRSA-N	-2	1	387.404	1.093	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2cccc(-c3noc(C4CC4)n3)c2)nc1-c1nn[n-]n1	ZINC000822814922	599314623	/nfs/dbraw/zinc/31/46/23/599314623.db2.gz	LMBJJNONTLLEFN-UHFFFAOYSA-N	-2	1	388.351	1.641	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)nc1-c1nn[n-]n1	ZINC000826382374	607961110	/nfs/dbraw/zinc/96/11/10/607961110.db2.gz	BJPMOXXPSFILGN-UHFFFAOYSA-N	-2	1	380.759	1.553	20	30		GDEDML
C=CCN(CC(=O)[O-])S(=O)(=O)c1ccc([N-]S(=O)(=O)CCC)cc1F	ZINC000654774251	653944923	/nfs/dbraw/zinc/94/49/23/653944923.db2.gz	JAFAJTISYOTYMT-UHFFFAOYSA-N	-2	1	394.446	1.239	20	30		GDEDML
N#Cc1ccc(C[N-]S(=O)(=O)c2cc(C(=O)[O-])oc2Br)nc1	ZINC000806566503	655068138	/nfs/dbraw/zinc/06/81/38/655068138.db2.gz	ITEIVDAZPXUDAM-UHFFFAOYSA-N	-2	1	386.183	1.485	20	30		GDEDML
Cc1cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)nn1-c1ccccc1Cl	ZINC000826260942	947755872	/nfs/dbraw/zinc/75/58/72/947755872.db2.gz	KNXJOJFJQQSHLC-UHFFFAOYSA-N	-2	1	394.786	1.861	20	30		GDEDML
N#CCc1ccccc1CC(=O)N1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-]	ZINC001594611312	956213672	/nfs/dbraw/zinc/21/36/72/956213672.db2.gz	RHDSLPGTKWXUII-ZFWWWQNUSA-N	-2	1	397.353	1.418	20	30		GDEDML
C[C@](CCF)([N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)C(=O)[O-]	ZINC001592508423	978335010	/nfs/dbraw/zinc/33/50/10/978335010.db2.gz	YFMNSHXQJROSFB-GFCCVEGCSA-N	-2	1	397.197	1.941	20	30		GDEDML
C[C@@](CCF)([N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)C(=O)[O-]	ZINC001592508424	978335379	/nfs/dbraw/zinc/33/53/79/978335379.db2.gz	YFMNSHXQJROSFB-LBPRGKRZSA-N	-2	1	397.197	1.941	20	30		GDEDML
C#CC[C@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])C(=O)[O-]	ZINC001588414320	983433614	/nfs/dbraw/zinc/43/36/14/983433614.db2.gz	RMXUYNXMUXXRLS-LBPRGKRZSA-N	-3	1	394.430	1.461	20	30		GDEDML
CCOC[C@@H]([N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)C(=O)[O-]	ZINC000519756991	531219277	/nfs/dbraw/zinc/21/92/77/531219277.db2.gz	GMHZDEWWIVAWEB-SNVBAGLBSA-N	-2	1	395.206	1.228	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2cccc(OCC(F)(F)F)n2)nc1-c1nn[n-]n1	ZINC000737704154	598892024	/nfs/dbraw/zinc/89/20/24/598892024.db2.gz	DHLCUZYDKSGJRG-UHFFFAOYSA-N	-2	1	379.262	1.050	20	30		GDEDML
Cc1c(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cnn1-c1ccccc1Cl	ZINC000737209711	598759231	/nfs/dbraw/zinc/75/92/31/598759231.db2.gz	UFGFTPJDOZEMQU-UHFFFAOYSA-N	-2	1	394.786	1.861	20	30		GDEDML
CC(C)(C)CNC(=O)c1ccc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1	ZINC000819913659	599313566	/nfs/dbraw/zinc/31/35/66/599313566.db2.gz	AHDKOJNYTLPYPR-UHFFFAOYSA-N	-2	1	393.411	1.490	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2ccc(OC(F)F)c([N+](=O)[O-])c2)nc1-c1nn[n-]n1	ZINC000826382782	609435822	/nfs/dbraw/zinc/43/58/22/609435822.db2.gz	UPCVWACCKOLKLR-UHFFFAOYSA-N	-2	1	391.254	1.223	20	30		GDEDML
C=CC[C@@H](NS(=O)(=O)c1ccc([N-]S(=O)(=O)CCC)cc1F)C(=O)[O-]	ZINC000654768197	653944532	/nfs/dbraw/zinc/94/45/32/653944532.db2.gz	AYXGUPVHFMUNBV-GFCCVEGCSA-N	-2	1	394.446	1.285	20	30		GDEDML
N#Cc1ccc(C(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])cc1[O-]	ZINC001605597184	973895839	/nfs/dbraw/zinc/89/58/39/973895839.db2.gz	FJOGTODWZONWOH-ZYHUDNBSSA-N	-3	1	385.298	1.000	20	30		GDEDML
C=CC[C@H](CO)NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-]	ZINC000436496968	531280872	/nfs/dbraw/zinc/28/08/72/531280872.db2.gz	ROXVODLKLQDELS-GFCCVEGCSA-N	-2	1	382.463	1.921	20	30		GDEDML
Cc1ccc(Nc2cccc(C(=O)Nc3nc(-c4nn[n-]n4)c(C#N)[n-]3)c2)nn1	ZINC000737362503	599493586	/nfs/dbraw/zinc/49/35/86/599493586.db2.gz	RKOGHCSUPYXCPT-UHFFFAOYSA-N	-2	1	387.367	1.556	20	30		GDEDML
Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N(CC#N)CC(=O)[O-])cc2)cc1	ZINC000738632547	600400753	/nfs/dbraw/zinc/40/07/53/600400753.db2.gz	HHOMBROWIKALHC-UHFFFAOYSA-N	-2	1	387.417	1.846	20	30		GDEDML
COc1ccc(C(=O)CCC(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1F	ZINC000821769290	606285813	/nfs/dbraw/zinc/28/58/13/606285813.db2.gz	GFHYYVCHGOLUCX-UHFFFAOYSA-N	-2	1	384.331	1.211	20	30		GDEDML
COCC[C@@H]([N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)C(=O)[O-]	ZINC000567476150	650906529	/nfs/dbraw/zinc/90/65/29/650906529.db2.gz	CACMUONQPOCTDP-SNVBAGLBSA-N	-2	1	395.206	1.228	20	30		GDEDML
COc1cccc([C@H]([N-]S(=O)(=O)c2c(F)cc(C#N)cc2F)C(=O)[O-])c1	ZINC000548536705	974465213	/nfs/dbraw/zinc/46/52/13/974465213.db2.gz	PMTCSWPVGLUKGG-AWEZNQCLSA-N	-2	1	382.344	1.949	20	30		GDEDML
CC[C@](C)([N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)C(=O)[O-]	ZINC001594853292	982110422	/nfs/dbraw/zinc/11/04/22/982110422.db2.gz	PBJBFXSCMLPVDO-LBPRGKRZSA-N	-2	1	379.207	1.991	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2cncc(-c3ccc4c(c3)CCO4)c2)nc1-c1nn[n-]n1	ZINC000822815734	607324268	/nfs/dbraw/zinc/32/42/68/607324268.db2.gz	ZJIXQZWMLFOWQG-UHFFFAOYSA-N	-2	1	399.374	1.711	20	30		GDEDML
CCCN(CC)C(=O)c1ccc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1	ZINC000736469941	598258400	/nfs/dbraw/zinc/25/84/00/598258400.db2.gz	GUTDWVDFANKEKK-UHFFFAOYSA-N	-2	1	393.411	1.586	20	30		GDEDML
N#Cc1[n-]c(NC(=O)[C@H]2CCN(c3ccc(Cl)cc3)C2=O)nc1-c1nn[n-]n1	ZINC000737705037	598719141	/nfs/dbraw/zinc/71/91/41/598719141.db2.gz	JRETUNPEFDNTAN-SNVBAGLBSA-N	-2	1	397.786	1.106	20	30		GDEDML
Cn1cc(-c2nn[n-]n2)c([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)n1	ZINC000822622299	606709626	/nfs/dbraw/zinc/70/96/26/606709626.db2.gz	BDNDTVSPWSAWNY-UHFFFAOYSA-N	-2	1	398.330	1.291	20	30		GDEDML
CC(C)(CC(=O)[O-])[N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F	ZINC000566740681	650863923	/nfs/dbraw/zinc/86/39/23/650863923.db2.gz	MBELRFBQCGQNOT-UHFFFAOYSA-N	-2	1	379.207	1.991	20	30		GDEDML
C#CC[C@@H](CO)NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-]	ZINC000816674886	655331458	/nfs/dbraw/zinc/33/14/58/655331458.db2.gz	MYSAFECQLDFCBW-LBPRGKRZSA-N	-2	1	380.447	1.369	20	30		GDEDML
CC(=O)Nc1ccccc1C(F)(F)C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC001571274144	945695036	/nfs/dbraw/zinc/69/50/36/945695036.db2.gz	CMZWJJOUGPTBPC-UHFFFAOYSA-N	-2	1	387.310	1.150	20	30		GDEDML
N#Cc1ncn(-c2ccccc2[N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)n1	ZINC000378015737	971566387	/nfs/dbraw/zinc/56/63/87/971566387.db2.gz	GKHUSFBOGMCDBL-UHFFFAOYSA-N	-2	1	387.352	1.777	20	30		GDEDML
N#Cc1ccc(C(=O)N2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])cc1[O-]	ZINC001605597182	973896354	/nfs/dbraw/zinc/89/63/54/973896354.db2.gz	FJOGTODWZONWOH-JQWIXIFHSA-N	-3	1	385.298	1.000	20	30		GDEDML
CC(C)(C)OC(=O)[C@H](CCC(=O)[O-])[N-]S(=O)(=O)CC1(C#N)CCCCC1	ZINC001590343668	989793417	/nfs/dbraw/zinc/79/34/17/989793417.db2.gz	OZGJWDROBQSRNP-ZDUSSCGKSA-N	-2	1	388.486	1.955	20	30		GDEDML
Cc1cc([O-])c(C(=O)C=Cc2ccc(OCC(=O)[O-])c([N+](=O)[O-])c2)c(=O)o1	ZINC001594110287	998207327	/nfs/dbraw/zinc/20/73/27/998207327.db2.gz	SCMQXEDVZJKBCR-OUMXJLHTSA-N	-2	1	375.289	1.286	20	30		GDEDML
Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)O[C@@H](C(=O)[O-])c1ccc(C#N)cc1	ZINC000738872666	600616846	/nfs/dbraw/zinc/61/68/46/600616846.db2.gz	KWPALZYEJBHIGL-GOSISDBHSA-N	-2	1	380.360	1.835	20	30		GDEDML
COc1cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc(OC)c1C(C)C	ZINC000826177835	609321872	/nfs/dbraw/zinc/32/18/72/609321872.db2.gz	XIRROLOVZJREOR-UHFFFAOYSA-N	-2	1	382.384	1.854	20	30		GDEDML
C=CCCOCCCCC(=O)N1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-]	ZINC001588460523	958476221	/nfs/dbraw/zinc/47/62/21/958476221.db2.gz	NCOVYZFLGMMZMN-GXTWGEPZSA-N	-2	1	394.390	1.872	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2cc(Br)cnc2Cl)nc1-c1nn[n-]n1	ZINC000737704316	598285389	/nfs/dbraw/zinc/28/53/89/598285389.db2.gz	DPHHMYYQGDIMOR-UHFFFAOYSA-N	-2	1	394.580	1.525	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2csc(Cc3ccc(F)cc3)n2)nc1-c1nn[n-]n1	ZINC000737704731	598401998	/nfs/dbraw/zinc/40/19/98/598401998.db2.gz	JCQKKVIRPANRSI-UHFFFAOYSA-N	-2	1	395.383	1.900	20	30		GDEDML
CC(C)Cc1nc(-c2nn[n-]n2)c(N=NCc2cccc(OCC(=O)[O-])c2)o1	ZINC000735850304	598819514	/nfs/dbraw/zinc/81/95/14/598819514.db2.gz	AWQRDUUHNSXXEL-UHFFFAOYSA-N	-2	1	385.384	1.963	20	30		GDEDML
Cc1nn(CCC(=O)[O-])c(C)c1C=N[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000833015415	601433865	/nfs/dbraw/zinc/43/38/65/601433865.db2.gz	FFRVEKNNTGANFC-UHFFFAOYSA-N	-2	1	395.397	1.195	20	30		GDEDML
COc1ccc([C@@H]([N-]S(=O)(=O)c2c(F)cc(C#N)cc2F)C(=O)[O-])cc1	ZINC000832252049	601981721	/nfs/dbraw/zinc/98/17/21/601981721.db2.gz	GHMVWWMEKKZVIX-CQSZACIVSA-N	-2	1	382.344	1.949	20	30		GDEDML
O=C([O-])N1CCOC[C@@H]1[C@H]1CCCC1=NN=C1[N-]S(=O)(=O)c2ccccc21	ZINC000834115767	605741248	/nfs/dbraw/zinc/74/12/48/605741248.db2.gz	FTGNBYDAKCATMK-SMDDNHRTSA-N	-2	1	392.437	1.260	20	30		GDEDML
CC(C)(C)n1cc(-c2nn[n-]n2)c([N-]S(=O)(=O)c2ccc(C#N)cc2F)n1	ZINC000819971613	606706674	/nfs/dbraw/zinc/70/66/74/606706674.db2.gz	OJAJTCKWMGTCQW-UHFFFAOYSA-N	-2	1	390.404	1.630	20	30		GDEDML
COc1cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)sc1Br	ZINC000826177327	608011557	/nfs/dbraw/zinc/01/15/57/608011557.db2.gz	DESQJQZHQFCWRZ-UHFFFAOYSA-N	-2	1	395.202	1.546	20	30		GDEDML
N#Cc1ccc(S(=O)(=O)[N-][C@@H](Cc2cccc(Br)c2)C(=O)[O-])o1	ZINC000548768166	650563126	/nfs/dbraw/zinc/56/31/26/650563126.db2.gz	GTRPCLFXROMLLI-LBPRGKRZSA-N	-2	1	399.222	1.888	20	30		GDEDML
CC#CC[C@H]([N-]S(=O)(=O)c1cc(C(=O)OC)c(Cl)cc1F)C(=O)[O-]	ZINC000794758892	655152704	/nfs/dbraw/zinc/15/27/04/655152704.db2.gz	FJEOTOYKOFTEIZ-NSHDSACASA-N	-2	1	377.777	1.411	20	30		GDEDML
C[C@H](C(=O)[O-])C1([N-]S(=O)(=O)c2cc(Br)c(C#N)cc2F)CC1	ZINC000593275340	531825551	/nfs/dbraw/zinc/82/55/51/531825551.db2.gz	XNZRXSIPJZPWIX-SSDOTTSWSA-N	-2	1	391.218	1.991	20	30		GDEDML
N#Cc1ccc(S(=O)(=O)[N-][C@@H](CSCCc2ccccc2)C(=O)[O-])o1	ZINC000572194179	531960924	/nfs/dbraw/zinc/96/09/24/531960924.db2.gz	NTVVQDRIFHCTMK-AWEZNQCLSA-N	-2	1	380.447	1.859	20	30		GDEDML
CC(C)(C)OC(=O)NC(C)(C)CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000735664675	598891272	/nfs/dbraw/zinc/89/12/72/598891272.db2.gz	NPUZUAVNXFPQSN-UHFFFAOYSA-N	-2	1	375.393	1.093	20	30		GDEDML
CC(C)C(=O)Nc1ccc(Cl)c(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)c1	ZINC000820010700	599313908	/nfs/dbraw/zinc/31/39/08/599313908.db2.gz	CKUMVRLTWGPAPW-UHFFFAOYSA-N	-2	1	399.802	1.962	20	30		GDEDML
N#CCN(CC(=O)[O-])C(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1	ZINC000739086817	600405388	/nfs/dbraw/zinc/40/53/88/600405388.db2.gz	IVGQAZCYLCGDLC-UHFFFAOYSA-N	-2	1	391.380	1.677	20	30		GDEDML
CCN(Cc1nc(=O)c2c(CC(=O)[O-])c(C(=O)OC)sc2[n-]1)C[C@H](C)C#N	ZINC000833654858	605044202	/nfs/dbraw/zinc/04/42/02/605044202.db2.gz	IYFVBBXAXZHZOW-SECBINFHSA-N	-2	1	392.437	1.380	20	30		GDEDML
N#Cc1[n-]c(NC(=O)CCCNc2ccc([N+](=O)[O-])cc2)nc1-c1nn[n-]n1	ZINC000822814472	606114064	/nfs/dbraw/zinc/11/40/64/606114064.db2.gz	FPOLCZMSWQXUGM-UHFFFAOYSA-N	-2	1	382.344	1.200	20	30		GDEDML
N#CCOc1cc(F)ccc1[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000822810162	607156230	/nfs/dbraw/zinc/15/62/30/607156230.db2.gz	CXSDKNBONGEHBK-UHFFFAOYSA-N	-2	1	375.345	1.104	20	30		GDEDML
C[C@@H](CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)C(=O)c1ccc(Cl)cc1	ZINC000824385131	609267131	/nfs/dbraw/zinc/26/71/31/609267131.db2.gz	MKBBVKZBZDQTIZ-QMMMGPOBSA-N	-2	1	384.787	1.962	20	30		GDEDML
CC#CC[C@@H]([N-]S(=O)(=O)c1cc(Br)c(F)cc1F)C(=O)[O-]	ZINC000542859993	650414667	/nfs/dbraw/zinc/41/46/67/650414667.db2.gz	TXVMDYDAFHQBBM-SNVBAGLBSA-N	-2	1	382.182	1.872	20	30		GDEDML
N#Cc1cc(F)c(S(=O)(=O)[N-][C@H](CC(=O)[O-])C2CC2)cc1Br	ZINC000844789269	655415465	/nfs/dbraw/zinc/41/54/65/655415465.db2.gz	JWAMHYJETXTIOW-LLVKDONJSA-N	-2	1	391.218	1.991	20	30		GDEDML
CC(=O)C[C@@H]([N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)C(=O)[O-]	ZINC000863408016	655869036	/nfs/dbraw/zinc/86/90/36/655869036.db2.gz	MDHVWNBRWMCPIG-SNVBAGLBSA-N	-2	1	393.190	1.170	20	30		GDEDML
CC(C)c1[nH]nc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)c1Br	ZINC000735939098	598408312	/nfs/dbraw/zinc/40/83/12/598408312.db2.gz	JQBJGKPBJLXSHO-UHFFFAOYSA-N	-2	1	391.193	1.323	20	30		GDEDML
C[C@H](Oc1ccccc1C(F)(F)F)C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000736188791	598423256	/nfs/dbraw/zinc/42/32/56/598423256.db2.gz	QCPPLTLUNRSEOE-ZETCQYMHSA-N	-2	1	392.301	1.886	20	30		GDEDML
Cc1nc(-c2nn[n-]n2)c(N=NCc2ccc(OC(F)(F)C(=O)[O-])cc2)o1	ZINC000737467436	598434503	/nfs/dbraw/zinc/43/45/03/598434503.db2.gz	OVGIYVZUEIXWFG-UHFFFAOYSA-N	-2	1	379.283	1.665	20	30		GDEDML
CC(C)(C)C(=O)Nc1ccc(F)c(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)c1	ZINC000819899189	599313514	/nfs/dbraw/zinc/31/35/14/599313514.db2.gz	OVEULFCMEQOBFH-UHFFFAOYSA-N	-2	1	397.374	1.837	20	30		GDEDML
CC(C)(C)OC(=O)c1cccc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)c1	ZINC000824114547	608856504	/nfs/dbraw/zinc/85/65/04/608856504.db2.gz	XFDXSSHUCRIOLV-UHFFFAOYSA-N	-2	1	380.368	1.669	20	30		GDEDML
COc1ccc([N-]S(=O)(=O)c2ccc(C#N)s2)cc1[N-]S(C)(=O)=O	ZINC000435490804	646200585	/nfs/dbraw/zinc/20/05/85/646200585.db2.gz	QNJRNONZDKZPLR-UHFFFAOYSA-N	-2	1	387.464	1.801	20	30		GDEDML
CC(C)(C[N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)C(=O)[O-]	ZINC000584221242	652062226	/nfs/dbraw/zinc/06/22/26/652062226.db2.gz	KGQGAWYFUUWTNX-UHFFFAOYSA-N	-2	1	379.207	1.849	20	30		GDEDML
CC#CC[C@@H]([N-]S(=O)(=O)c1c(Br)ccc(OC)c1F)C(=O)[O-]	ZINC000903835180	659383198	/nfs/dbraw/zinc/38/31/98/659383198.db2.gz	ZQMCSLIFORUNQH-SECBINFHSA-N	-2	1	394.218	1.742	20	30		GDEDML
Cn1cc(-c2ccc(F)c(C(=O)Nc3nc(-c4nn[n-]n4)c(C#N)[n-]3)c2)cn1	ZINC000826356507	948110396	/nfs/dbraw/zinc/11/03/96/948110396.db2.gz	UEIDRFHGHWKELE-UHFFFAOYSA-N	-2	1	378.331	1.253	20	30		GDEDML
C[C@H]([N-]S(=O)(=O)c1ccc(C#N)cc1C(=O)[O-])c1nc(C(C)(C)C)no1	ZINC001593334429	994912428	/nfs/dbraw/zinc/91/24/28/994912428.db2.gz	RTKRVRPMRMOKRV-VIFPVBQESA-N	-2	1	378.410	1.976	20	30		GDEDML
N#Cc1[n-]c(NC(=O)Cc2cc(Br)ccc2F)nc1-c1nn[n-]n1	ZINC000822815674	607357760	/nfs/dbraw/zinc/35/77/60/607357760.db2.gz	WIZZVYPGLJGSEZ-UHFFFAOYSA-N	-2	1	391.164	1.544	20	30		GDEDML
Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1cc(C(=O)[O-])cc(S(C)(=O)=O)c1	ZINC000476422771	602123012	/nfs/dbraw/zinc/12/30/12/602123012.db2.gz	ISMHEDOXUGJVHN-UHFFFAOYSA-N	-2	1	394.430	1.769	20	30		GDEDML
O=C([O-])N[C@H]1CC(=N[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccccc21	ZINC000834157411	605745242	/nfs/dbraw/zinc/74/52/42/605745242.db2.gz	JOPAADKRFDVLJR-LBPRGKRZSA-N	-2	1	390.377	1.990	20	30		GDEDML
N#Cc1cc(F)c(S(=O)(=O)[N-][C@@H](CCF)C(=O)[O-])cc1Br	ZINC000594574029	652318116	/nfs/dbraw/zinc/31/81/16/652318116.db2.gz	XDYJJSZZYYRNKV-VIFPVBQESA-N	-2	1	383.170	1.551	20	30		GDEDML
Cn1c([O-])c(C(=O)/C=C/c2ccc([O-])c(Br)c2)c(=O)n(C)c1=O	ZINC000821012421	655420937	/nfs/dbraw/zinc/42/09/37/655420937.db2.gz	IWGWRWFFKNYMIG-GQCTYLIASA-N	-2	1	381.182	1.154	20	30		GDEDML
N#Cc1[n-]c(NC(=O)[C@@H](c2ccccc2)N2CCCCC2=O)nc1-c1nn[n-]n1	ZINC001571302221	946298805	/nfs/dbraw/zinc/29/88/05/946298805.db2.gz	RSHALTAQIMCRJZ-OAHLLOKOSA-N	-2	1	391.395	1.154	20	30		GDEDML
C#CCN(CC(=O)[O-])C(=O)c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1	ZINC001588419032	958189454	/nfs/dbraw/zinc/18/94/54/958189454.db2.gz	MYAUBLTXKAODMX-UHFFFAOYSA-N	-2	1	390.392	1.787	20	30		GDEDML
COCCc1ccc(OCCCC(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1	ZINC000737013817	598371361	/nfs/dbraw/zinc/37/13/61/598371361.db2.gz	MHECSXQNQNMXPJ-UHFFFAOYSA-N	-2	1	396.411	1.448	20	30		GDEDML
Cc1nc(CCC(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)oc1-c1ccccc1	ZINC000737472604	598409701	/nfs/dbraw/zinc/40/97/01/598409701.db2.gz	VVFJEEVZDSZHFA-UHFFFAOYSA-N	-2	1	389.379	1.996	20	30		GDEDML
COc1ccc([C@H]([N-]S(=O)(=O)c2c(F)cc(C#N)cc2F)C(=O)[O-])cc1	ZINC000832252046	601981693	/nfs/dbraw/zinc/98/16/93/601981693.db2.gz	GHMVWWMEKKZVIX-AWEZNQCLSA-N	-2	1	382.344	1.949	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2cnc(Cc3ccccc3)s2)nc1-c1nn[n-]n1	ZINC000822815742	606694339	/nfs/dbraw/zinc/69/43/39/606694339.db2.gz	ZWBHHKMJASTPDG-UHFFFAOYSA-N	-2	1	377.393	1.761	20	30		GDEDML
COCC#CCSc1nc(-c2ccc(OC)cc2)c(-c2nnn[n-]2)c(=O)[n-]1	ZINC000826147284	608095503	/nfs/dbraw/zinc/09/55/03/608095503.db2.gz	RXEJKVFEEQPQTG-UHFFFAOYSA-N	-2	1	384.421	1.780	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2c[nH]c3cccc(Br)c23)nc1-c1nn[n-]n1	ZINC000826382423	608116282	/nfs/dbraw/zinc/11/62/82/608116282.db2.gz	DJXPRCKDRAOKON-UHFFFAOYSA-N	-2	1	398.184	1.958	20	30		GDEDML
CC[C@@H](C[N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)C(=O)[O-]	ZINC000844787497	655415318	/nfs/dbraw/zinc/41/53/18/655415318.db2.gz	UQCKOUVBJIPSGE-ZETCQYMHSA-N	-2	1	379.207	1.849	20	30		GDEDML
N#Cc1ccc(NC(=O)CN2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])cc1	ZINC001594623113	956296089	/nfs/dbraw/zinc/29/60/89/956296089.db2.gz	UOLYDOKLBLKCFL-TZMCWYRMSA-N	-2	1	398.341	1.093	20	30		GDEDML
N#Cc1ccc(NC(=O)CN2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])cc1	ZINC001594623111	956296182	/nfs/dbraw/zinc/29/61/82/956296182.db2.gz	UOLYDOKLBLKCFL-OCCSQVGLSA-N	-2	1	398.341	1.093	20	30		GDEDML
C#CCN(CC(=O)[O-])C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-]	ZINC001573321590	958482517	/nfs/dbraw/zinc/48/25/17/958482517.db2.gz	ZETMSNAQWRLNBA-UHFFFAOYSA-N	-3	1	394.430	1.415	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2cc(N3CCCC3=O)ccc2Cl)nc1-c1nn[n-]n1	ZINC000826382507	608024599	/nfs/dbraw/zinc/02/45/99/608024599.db2.gz	HSWQQDTXYZKVJV-UHFFFAOYSA-N	-2	1	397.786	1.494	20	30		GDEDML
Cc1cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)nn1-c1ccc(Cl)cc1	ZINC000826260834	609405140	/nfs/dbraw/zinc/40/51/40/609405140.db2.gz	GPZOGRZPGGZHCB-UHFFFAOYSA-N	-2	1	394.786	1.861	20	30		GDEDML
N#Cc1cc(F)c(S(=O)(=O)[N-][C@H](C(=O)[O-])C2CC2)cc1Br	ZINC000581014154	651954669	/nfs/dbraw/zinc/95/46/69/651954669.db2.gz	IOKAKZYOCNISIE-NSHDSACASA-N	-2	1	377.191	1.601	20	30		GDEDML
C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F	ZINC000581196525	651965185	/nfs/dbraw/zinc/96/51/85/651965185.db2.gz	XCZNGBRBHGTCIU-SSDOTTSWSA-N	-2	1	379.207	1.991	20	30		GDEDML
N#Cc1ccc(CCC(=O)N2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])cc1	ZINC001594618425	956263748	/nfs/dbraw/zinc/26/37/48/956263748.db2.gz	OCRBMWBWPXLDFM-DZGCQCFKSA-N	-2	1	397.353	1.614	20	30		GDEDML
COc1cc(C#N)ccc1CN1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-]	ZINC001574176960	962790701	/nfs/dbraw/zinc/79/07/01/962790701.db2.gz	ANVXFYBSYLJIQU-JSGCOSHPSA-N	-2	1	385.342	1.663	20	30		GDEDML
C#C[C@@H]1CCCN(Cc2nc(=O)c3c(CC(=O)[O-])c(C(=O)OC)sc3[n-]2)C1	ZINC001588382995	983376032	/nfs/dbraw/zinc/37/60/32/983376032.db2.gz	MHNXKIWITNFZSI-SNVBAGLBSA-N	-2	1	389.433	1.244	20	30		GDEDML
Cc1cc([O-])c(C(=O)C=Cc2ccc(OCC(=O)[O-])c([N+](=O)[O-])c2)c(=O)o1	ZINC001594110283	998206842	/nfs/dbraw/zinc/20/68/42/998206842.db2.gz	SCMQXEDVZJKBCR-ICTCPBKTSA-N	-2	1	375.289	1.286	20	30		GDEDML
N#Cc1[n-]c(NC(=O)Cc2ccc(Br)c(F)c2)nc1-c1nn[n-]n1	ZINC000826382394	607780237	/nfs/dbraw/zinc/78/02/37/607780237.db2.gz	CDZRRHRDKVDBEF-UHFFFAOYSA-N	-2	1	391.164	1.544	20	30		GDEDML
N#Cc1[n-]c(NC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2=O)nc1-c1nn[n-]n1	ZINC000737705035	598718794	/nfs/dbraw/zinc/71/87/94/598718794.db2.gz	JRETUNPEFDNTAN-JTQLQIEISA-N	-2	1	397.786	1.106	20	30		GDEDML
Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000822486296	599314818	/nfs/dbraw/zinc/31/48/18/599314818.db2.gz	FHYFRNYOVFXULN-UHFFFAOYSA-N	-2	1	394.786	1.861	20	30		GDEDML
Cc1cc(C#N)ccc1S(=O)(=O)[N-]c1nn(C(C)(C)C)cc1-c1nn[n-]n1	ZINC000822161086	606707946	/nfs/dbraw/zinc/70/79/46/606707946.db2.gz	OMWJTIJTOBRXNO-UHFFFAOYSA-N	-2	1	386.441	1.799	20	30		GDEDML
CC(=O)C[C@H]([N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)C(=O)[O-]	ZINC000863408013	655869008	/nfs/dbraw/zinc/86/90/08/655869008.db2.gz	MDHVWNBRWMCPIG-JTQLQIEISA-N	-2	1	393.190	1.170	20	30		GDEDML
N#CCc1cccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCC(=O)[O-])cc2)c1	ZINC000619461311	975024714	/nfs/dbraw/zinc/02/47/14/975024714.db2.gz	KEUNDMZKUNAZLE-UHFFFAOYSA-N	-2	1	387.417	1.758	20	30		GDEDML
C=C(C)C[C@@H]([N-]S(=O)(=O)c1cc(F)cc(C(=O)[O-])c1F)C(=O)OCC	ZINC001588555874	983637757	/nfs/dbraw/zinc/63/77/57/983637757.db2.gz	VPMNZILSPVYMKD-LLVKDONJSA-N	-2	1	377.365	1.839	20	30		GDEDML
C=CC[C@@H]1CCN1Cc1nc(=O)c2c(CC(=O)[O-])c(C(=O)OC)sc2[n-]1	ZINC001588772867	984145204	/nfs/dbraw/zinc/14/52/04/984145204.db2.gz	OSEJDDOGXHVDNG-SECBINFHSA-N	-2	1	377.422	1.549	20	30		GDEDML
C#CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)OC)ccc2C(=O)[O-])cc1	ZINC000736090045	599838624	/nfs/dbraw/zinc/83/86/24/599838624.db2.gz	SWMDMCFVYXWPJZ-UHFFFAOYSA-N	-2	1	389.385	1.984	20	30		GDEDML
N#CCc1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nn[n-]n2)cc1	ZINC000822814062	607154231	/nfs/dbraw/zinc/15/42/31/607154231.db2.gz	BBPOMNWYDGOWDB-UHFFFAOYSA-N	-2	1	385.365	1.642	20	30		GDEDML
C#C[C@H]1CCCN(Cc2nc(=O)c3c(CC(=O)[O-])c(C(=O)OC)sc3[n-]2)C1	ZINC001588382994	983376051	/nfs/dbraw/zinc/37/60/51/983376051.db2.gz	MHNXKIWITNFZSI-JTQLQIEISA-N	-2	1	389.433	1.244	20	30		GDEDML
C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(OCC(=O)[O-])cc2)c1	ZINC001588845507	984363240	/nfs/dbraw/zinc/36/32/40/984363240.db2.gz	SOSKBXISCZNDAZ-UHFFFAOYSA-N	-2	1	390.417	1.867	20	30		GDEDML
C=CCOC[C@@H]([N-]S(=O)(=O)c1cc(Cl)c([N+](=O)[O-])cc1F)C(=O)[O-]	ZINC001588867196	984430995	/nfs/dbraw/zinc/43/09/95/984430995.db2.gz	VYDYPISZPDKIKK-SECBINFHSA-N	-2	1	382.753	1.321	20	30		GDEDML
O=C([O-])Nc1ccc(C=N[N-]S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cn1	ZINC000832840971	603488813	/nfs/dbraw/zinc/48/88/13/603488813.db2.gz	OMJNCSVLWDNDMQ-UHFFFAOYSA-N	-2	1	379.354	1.533	20	30		GDEDML
N#CC(C(=O)Nc1ccc2c(c1)OCCO2)=C([O-])c1ccc(CNC(=O)[O-])o1	ZINC000831064317	604224798	/nfs/dbraw/zinc/22/47/98/604224798.db2.gz	FLJXTNVFIIHIAU-GFCCVEGCSA-N	-2	1	385.332	1.780	20	30		GDEDML
COc1ccc(CNC(=O)C(C#N)=C([O-])c2ccc(-c3nn[n-]n3)s2)cc1	ZINC000821798625	606176485	/nfs/dbraw/zinc/17/64/85/606176485.db2.gz	HUUGWBHECSUJDK-LBPRGKRZSA-N	-2	1	382.405	1.576	20	30		GDEDML
N#Cc1[n-]c(NC(=O)COc2ccccc2Br)nc1-c1nn[n-]n1	ZINC000826382553	608116982	/nfs/dbraw/zinc/11/69/82/608116982.db2.gz	JNEZYSQPKZCHAL-UHFFFAOYSA-N	-2	1	389.173	1.241	20	30		GDEDML
COc1ccc(C[C@H](C)C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1OC	ZINC000826191145	609322508	/nfs/dbraw/zinc/32/25/08/609322508.db2.gz	YEHKTLMJKGWZHC-VIFPVBQESA-N	-2	1	382.384	1.296	20	30		GDEDML
O=C([O-])[C@@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1CCOCC(F)(F)C(F)F	ZINC000852737492	955851869	/nfs/dbraw/zinc/85/18/69/955851869.db2.gz	SZFFBJYWFWZOBI-SFYZADRCSA-N	-2	1	398.275	1.500	20	30		GDEDML
C=CCCC[C@@H]([N-]S(=O)(=O)c1cc(F)cc(C(=O)OC)c1F)C(=O)[O-]	ZINC001573365338	963053583	/nfs/dbraw/zinc/05/35/83/963053583.db2.gz	FHQJBRKVRJPFIG-LLVKDONJSA-N	-2	1	377.365	1.839	20	30		GDEDML
C#CC[C@@H]([N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])C(=O)[O-]	ZINC001588424391	983455552	/nfs/dbraw/zinc/45/55/52/983455552.db2.gz	WKLKWFXSGBEESB-MRVPVSSYSA-N	-2	1	377.172	1.112	20	30		GDEDML
C[C@@H](C#N)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1	ZINC001589335339	986209176	/nfs/dbraw/zinc/20/91/76/986209176.db2.gz	OSGMUDVHZROPLW-NSHDSACASA-N	-2	1	394.430	1.871	20	30		GDEDML
C[C@@](C#N)(CC(=O)[O-])C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-]	ZINC000819846998	597630118	/nfs/dbraw/zinc/63/01/18/597630118.db2.gz	JCVSUWMLAIXFKI-INIZCTEOSA-N	-2	1	381.410	1.120	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2csc(-c3ccc(O)cc3)n2)nc1-c1nn[n-]n1	ZINC000737706174	598699660	/nfs/dbraw/zinc/69/96/60/598699660.db2.gz	WMJMOVBIFBOJFH-UHFFFAOYSA-N	-2	1	379.365	1.543	20	30		GDEDML
COc1cc2cc(C(=O)Nc3nc(-c4nn[n-]n4)c(C#N)[n-]3)[nH]c2cc1OC	ZINC000737056864	599334976	/nfs/dbraw/zinc/33/49/76/599334976.db2.gz	ZRHFUANXQJGYJC-UHFFFAOYSA-N	-2	1	379.340	1.212	20	30		GDEDML
Cc1nn(CCC(=O)[O-])c(C)c1C=NN=C1[N-]S(=O)(=O)c2ccccc21	ZINC000738923810	600006236	/nfs/dbraw/zinc/00/62/36/600006236.db2.gz	ZUTXZEYBJMYXMD-UHFFFAOYSA-N	-2	1	375.410	1.047	20	30		GDEDML
C[C@@H]([N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)[C@H](C)C(=O)[O-]	ZINC000517944247	648582298	/nfs/dbraw/zinc/58/22/98/648582298.db2.gz	LCZOAFKMOQACKI-NKWVEPMBSA-N	-2	1	379.207	1.847	20	30		GDEDML
C[C@H](CC[N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)C(=O)[O-]	ZINC000844785165	655415060	/nfs/dbraw/zinc/41/50/60/655415060.db2.gz	JVCSRBWHYLALHR-SSDOTTSWSA-N	-2	1	379.207	1.849	20	30		GDEDML
C=CCC[C@H]([N-]S(=O)(=O)c1cc(Cl)cc(C(=O)OC)c1F)C(=O)[O-]	ZINC000848675433	655498480	/nfs/dbraw/zinc/49/84/80/655498480.db2.gz	AEARVSSPBJZATF-JTQLQIEISA-N	-2	1	379.793	1.963	20	30		GDEDML
C#CCN(CC(=O)[O-])C(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1	ZINC001588418725	958185399	/nfs/dbraw/zinc/18/53/99/958185399.db2.gz	FKAADVQRMIMJSF-UHFFFAOYSA-N	-2	1	386.429	1.956	20	30		GDEDML
Cc1cc([O-])c(C(=O)C=Cc2ccc(OCC(=O)[O-])c([N+](=O)[O-])c2)c(=O)o1	ZINC001594110289	998207371	/nfs/dbraw/zinc/20/73/71/998207371.db2.gz	SCMQXEDVZJKBCR-WPTTZPOMSA-N	-2	1	375.289	1.286	20	30		GDEDML
COc1ccc(C(C)(C)C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1OC	ZINC000821772769	607192706	/nfs/dbraw/zinc/19/27/06/607192706.db2.gz	OXHCDNMKGTWFJC-UHFFFAOYSA-N	-2	1	382.384	1.395	20	30		GDEDML
CC(C)(C)OC(=O)NCCCCC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000824114543	609434075	/nfs/dbraw/zinc/43/40/75/609434075.db2.gz	XCBISPYMKDJFEO-UHFFFAOYSA-N	-2	1	375.393	1.095	20	30		GDEDML
CC#CC[C@H]([N-]S(=O)(=O)c1cc(Cl)cc(C(=O)OC)c1F)C(=O)[O-]	ZINC000594570648	652315245	/nfs/dbraw/zinc/31/52/45/652315245.db2.gz	SNVLJMNMDZUIPI-JTQLQIEISA-N	-2	1	377.777	1.411	20	30		GDEDML
CC(C)n1cc(Br)c(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)n1	ZINC001574452870	949271082	/nfs/dbraw/zinc/27/10/82/949271082.db2.gz	OYOOGHITTUDXEB-UHFFFAOYSA-N	-2	1	391.193	1.254	20	30		GDEDML
N#Cc1ccc(NC(=O)CN2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])cc1	ZINC001594623109	956296452	/nfs/dbraw/zinc/29/64/52/956296452.db2.gz	UOLYDOKLBLKCFL-JSGCOSHPSA-N	-2	1	398.341	1.093	20	30		GDEDML
C[C@H]1CCC[C@](C#N)(NC(=O)c2ccc(-n3[n-]c(CC(=O)[O-])cc3=O)cc2)C1	ZINC000736772903	600258408	/nfs/dbraw/zinc/25/84/08/600258408.db2.gz	JOYXCPGXUNEAAW-RBZFPXEDSA-N	-2	1	382.420	1.995	20	30		GDEDML
N#Cc1ccc(S(=O)(=O)[N-]c2n[nH]cc2-c2nn[n-]n2)cc1C(F)(F)F	ZINC000826386300	607462150	/nfs/dbraw/zinc/46/21/50/607462150.db2.gz	YCELXDBNFMPSMD-UHFFFAOYSA-N	-2	1	384.303	1.281	20	30		GDEDML
N#CCc1ccnc([N-]S(=O)(=O)c2cccc(Cl)c2-c2nn[n-]n2)c1	ZINC000822814901	606866053	/nfs/dbraw/zinc/86/60/53/606866053.db2.gz	KXPLOYHFRVSLCM-UHFFFAOYSA-N	-2	1	375.801	1.782	20	30		GDEDML
N#Cc1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nn[n-]n2)ccc1F	ZINC000822823813	607155967	/nfs/dbraw/zinc/15/59/67/607155967.db2.gz	ZLEIJSWXVIKNHC-UHFFFAOYSA-N	-2	1	389.328	1.586	20	30		GDEDML
Cc1cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)nn1-c1ccc(F)cc1	ZINC000826260863	609267350	/nfs/dbraw/zinc/26/73/50/609267350.db2.gz	HTCRYFZKRWPEQZ-UHFFFAOYSA-N	-2	1	378.331	1.347	20	30		GDEDML
C#CC[C@H](NC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1)C(=O)[O-]	ZINC001588416494	983436816	/nfs/dbraw/zinc/43/68/16/983436816.db2.gz	NTFZLFDMCPAHIB-INIZCTEOSA-N	-2	1	390.392	1.833	20	30		GDEDML
C=CCOC[C@@H]([N-]S(=O)(=O)c1cc(Cl)cc(C(=O)OC)c1F)C(=O)[O-]	ZINC001588866563	984426095	/nfs/dbraw/zinc/42/60/95/984426095.db2.gz	OUATYBUOTQYITM-SNVBAGLBSA-N	-2	1	395.792	1.200	20	30		GDEDML
N#Cc1[n-]c(NC(=O)C(=O)c2ccc(Br)cc2)nc1-c1nn[n-]n1	ZINC000737705517	598922334	/nfs/dbraw/zinc/92/23/34/598922334.db2.gz	PJWINTDOWXDDHU-UHFFFAOYSA-N	-2	1	387.157	1.045	20	30		GDEDML
Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)O[C@@H](C(=O)[O-])c1cccc(C#N)c1	ZINC000833004158	601353229	/nfs/dbraw/zinc/35/32/29/601353229.db2.gz	IYIXPDNMPOQVFE-GOSISDBHSA-N	-2	1	380.360	1.835	20	30		GDEDML
COc1ccc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1-c1ccccn1	ZINC000826187512	607862838	/nfs/dbraw/zinc/86/28/38/607862838.db2.gz	TZRRSNWJGYAGRA-UHFFFAOYSA-N	-2	1	387.363	1.784	20	30		GDEDML
N#Cc1cc(F)c(S(=O)(=O)[N-][C@H](CC2CC2)C(=O)[O-])cc1Br	ZINC000844803701	655416848	/nfs/dbraw/zinc/41/68/48/655416848.db2.gz	JBDZZCSTJBRMHG-LLVKDONJSA-N	-2	1	391.218	1.991	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2csc(Cc3ccccc3F)n2)nc1-c1nn[n-]n1	ZINC000737706063	599276795	/nfs/dbraw/zinc/27/67/95/599276795.db2.gz	VMPGNEVMBKJRFL-UHFFFAOYSA-N	-2	1	395.383	1.900	20	30		GDEDML
CCn1cc(Br)cc1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000736718392	598285691	/nfs/dbraw/zinc/28/56/91/598285691.db2.gz	KHYLJHIYLJRQNY-UHFFFAOYSA-N	-2	1	376.178	1.298	20	30		GDEDML
N#Cc1[n-]c(NC(=O)CCc2ccc(OC(F)(F)F)cc2)nc1-c1nn[n-]n1	ZINC000737703715	598472166	/nfs/dbraw/zinc/47/21/66/598472166.db2.gz	AZAFTKYSPFDEKQ-UHFFFAOYSA-N	-2	1	392.301	1.931	20	30		GDEDML
CC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1	ZINC000013247423	601354736	/nfs/dbraw/zinc/35/47/36/601354736.db2.gz	IYKRPAKLXVLTKC-UHFFFAOYSA-N	-3	1	398.418	1.851	20	30		GDEDML
C[C@H]([N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)[C@H](C)C(=O)[O-]	ZINC000517944242	648582444	/nfs/dbraw/zinc/58/24/44/648582444.db2.gz	LCZOAFKMOQACKI-BQBZGAKWSA-N	-2	1	379.207	1.847	20	30		GDEDML
C[C@@H](C(=O)[O-])[C@H](C)[N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F	ZINC000517944250	648582717	/nfs/dbraw/zinc/58/27/17/648582717.db2.gz	LCZOAFKMOQACKI-RQJHMYQMSA-N	-2	1	379.207	1.847	20	30		GDEDML
C=C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cc(Cl)cc(C(=O)OC)c1F	ZINC000594571094	652315702	/nfs/dbraw/zinc/31/57/02/652315702.db2.gz	HKUKBTIIIDXUGX-VIFPVBQESA-N	-2	1	379.793	1.963	20	30		GDEDML
N#Cc1ccc(CCC(=O)N2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])cc1	ZINC001594618428	956264140	/nfs/dbraw/zinc/26/41/40/956264140.db2.gz	OCRBMWBWPXLDFM-ZFWWWQNUSA-N	-2	1	397.353	1.614	20	30		GDEDML
C=CCCC[C@@H]([N-]S(=O)(=O)N=[S@@](C)(=O)c1ccccc1F)C(=O)[O-]	ZINC001588798239	984234435	/nfs/dbraw/zinc/23/44/35/984234435.db2.gz	YMHQPDZYGAANMU-SPSFWMDKSA-N	-2	1	378.447	1.926	20	30		GDEDML
C=CCOC[C@H]([N-]S(=O)(=O)c1cc(Cl)cc(C(=O)OC)c1F)C(=O)[O-]	ZINC001588866562	984426132	/nfs/dbraw/zinc/42/61/32/984426132.db2.gz	OUATYBUOTQYITM-JTQLQIEISA-N	-2	1	395.792	1.200	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2cccc(Br)c2[O-])nc1-c1nn[nH]n1	ZINC000737706759	598409354	/nfs/dbraw/zinc/40/93/54/598409354.db2.gz	ZIUGQCFVJGOQBX-UHFFFAOYSA-N	-2	1	375.146	1.182	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2cccc(Br)c2[O-])nc1-c1nn[n-]n1	ZINC000737706759	598409356	/nfs/dbraw/zinc/40/93/56/598409356.db2.gz	ZIUGQCFVJGOQBX-UHFFFAOYSA-N	-3	1	375.146	1.182	20	30		GDEDML
N#Cc1ccc(CNC(=O)c2ccc(-n3[n-]c(CC(=O)[O-])cc3=O)cc2)c(F)c1	ZINC000739117184	599887571	/nfs/dbraw/zinc/88/75/71/599887571.db2.gz	BFIDKNSUIAQFER-UHFFFAOYSA-N	-2	1	394.362	1.733	20	30		GDEDML
N#Cc1cc(F)c(S(=O)(=O)[N-][C@@H](C(=O)[O-])C2CC2)cc1Br	ZINC000581014146	651954587	/nfs/dbraw/zinc/95/45/87/651954587.db2.gz	IOKAKZYOCNISIE-LLVKDONJSA-N	-2	1	377.191	1.601	20	30		GDEDML
CC#CC[C@@H]([N-]S(=O)(=O)c1cc(Cl)cc(C(=O)OC)c1F)C(=O)[O-]	ZINC000594570649	652315136	/nfs/dbraw/zinc/31/51/36/652315136.db2.gz	SNVLJMNMDZUIPI-SNVBAGLBSA-N	-2	1	377.777	1.411	20	30		GDEDML
CC(=NNc1nc2[nH][nH]cc-2c(=O)n1)c1cc(Br)cc(F)c1O	ZINC000783841434	654871294	/nfs/dbraw/zinc/87/12/94/654871294.db2.gz	BWEBUZWLYSKXKJ-UHFFFAOYSA-N	-2	1	381.165	1.875	20	30		GDEDML
CC(C)n1ncc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)c1Br	ZINC001574469114	949470815	/nfs/dbraw/zinc/47/08/15/949470815.db2.gz	WSFVDVJWJLSRRX-UHFFFAOYSA-N	-2	1	391.193	1.254	20	30		GDEDML
N#Cc1[n-]c(NC(=O)C2(c3cccc(F)c3)CCOCC2)nc1-c1nn[n-]n1	ZINC001571194452	952962803	/nfs/dbraw/zinc/96/28/03/952962803.db2.gz	NKGKTQSVMDVTLR-UHFFFAOYSA-N	-2	1	382.359	1.287	20	30		GDEDML
C=CCCC[C@H]([N-]S(=O)(=O)N=[S@](C)(=O)c1ccccc1F)C(=O)[O-]	ZINC001588798236	984234404	/nfs/dbraw/zinc/23/44/04/984234404.db2.gz	YMHQPDZYGAANMU-DAOPMYJZSA-N	-2	1	378.447	1.926	20	30		GDEDML
COC(=O)c1sc2[n-]c(CN3CCC(C#N)CC3)nc(=O)c2c1CC(=O)[O-]	ZINC001599022144	998989119	/nfs/dbraw/zinc/98/91/19/998989119.db2.gz	TWAKAIUTKPMXTI-UHFFFAOYSA-N	-2	1	390.421	1.134	20	30		GDEDML
Cc1cn(-c2ccccc2Cl)nc1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000826317008	608386197	/nfs/dbraw/zinc/38/61/97/608386197.db2.gz	IUAZKKXPZYYPEW-UHFFFAOYSA-N	-2	1	394.786	1.861	20	30		GDEDML
C#CCN(CC#N)C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-]	ZINC000799088139	655284770	/nfs/dbraw/zinc/28/47/70/655284770.db2.gz	BWVYKZWNQWUXTN-UHFFFAOYSA-N	-2	1	375.431	1.853	20	30		GDEDML
N#CCc1ccccc1CC(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-]	ZINC001594611309	956214011	/nfs/dbraw/zinc/21/40/11/956214011.db2.gz	RHDSLPGTKWXUII-HIFRSBDPSA-N	-2	1	397.353	1.418	20	30		GDEDML
CS(=O)(=O)c1ccc(C(=O)[O-])c([N-]S(=O)(=O)c2cccc(CC#N)c2)c1	ZINC001599768403	992211513	/nfs/dbraw/zinc/21/15/13/992211513.db2.gz	YJIUFUIXPSHBAD-UHFFFAOYSA-N	-2	1	394.430	1.655	20	30		GDEDML
N#Cc1cc(F)c(S(=O)(=O)[N-]C2(C(=O)[O-])CCC2)cc1Br	ZINC000563224967	531819902	/nfs/dbraw/zinc/81/99/02/531819902.db2.gz	GKUHHGOLPGCOJN-UHFFFAOYSA-N	-2	1	377.191	1.745	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2ccc(OCc3ccccc3)nc2)nc1-c1nn[n-]n1	ZINC000737705787	598285654	/nfs/dbraw/zinc/28/56/54/598285654.db2.gz	QWXXBXIRFAJDQC-UHFFFAOYSA-N	-2	1	387.363	1.688	20	30		GDEDML
CC(C)N(CCC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)C(=O)OC(C)(C)C	ZINC000735859053	598470965	/nfs/dbraw/zinc/47/09/65/598470965.db2.gz	MTUPKZYRNBOLKZ-UHFFFAOYSA-N	-2	1	389.420	1.436	20	30		GDEDML
CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)C1	ZINC000819940140	599313331	/nfs/dbraw/zinc/31/33/31/599313331.db2.gz	PYCPFLKAUUJFBS-RKDXNWHRSA-N	-2	1	387.404	1.093	20	30		GDEDML
CC(C)=CC(=O)NCc1ccc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1	ZINC000820005578	599313523	/nfs/dbraw/zinc/31/35/23/599313523.db2.gz	SVHXAMKGSGMLPT-UHFFFAOYSA-N	-2	1	391.395	1.296	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2ccc(C(=O)Nc3ccccc3)cc2)nc1-c1nn[n-]n1	ZINC000826382796	608011771	/nfs/dbraw/zinc/01/17/71/608011771.db2.gz	VKEPYHWTQGTBRF-UHFFFAOYSA-N	-2	1	399.374	1.966	20	30		GDEDML
COc1ccc(-n2nc(C(=O)Nc3nc(-c4nn[n-]n4)c(C#N)[n-]3)cc2C)cc1	ZINC000826186656	608199949	/nfs/dbraw/zinc/19/99/49/608199949.db2.gz	FQYLFXNEBRINPD-UHFFFAOYSA-N	-2	1	390.367	1.217	20	30		GDEDML
C[C@H](C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)c1ccc(Br)cc1	ZINC000824052157	608385217	/nfs/dbraw/zinc/38/52/17/608385217.db2.gz	LTYKUULBRYEERM-ZETCQYMHSA-N	-2	1	387.201	1.966	20	30		GDEDML
N#Cc1ccc(C(=O)[N-]c2nnc([N-]S(=O)(=O)c3ccccc3)s2)o1	ZINC000432408667	646183665	/nfs/dbraw/zinc/18/36/65/646183665.db2.gz	VILBLMALHFZNTR-UHFFFAOYSA-N	-2	1	375.391	2.056	20	30		GDEDML
N#Cc1cc(F)c(S(=O)(=O)[N-][C@H](C(=O)[O-])C2CCC2)cc1Br	ZINC000574695464	651561859	/nfs/dbraw/zinc/56/18/59/651561859.db2.gz	OQWWNUZULBEVDX-LBPRGKRZSA-N	-2	1	391.218	1.991	20	30		GDEDML
C#CCOCCNC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-]	ZINC000753226880	654945115	/nfs/dbraw/zinc/94/51/15/654945115.db2.gz	KMPBEOGTMGJCFL-UHFFFAOYSA-N	-2	1	380.447	1.634	20	30		GDEDML
C[C@@H](C#N)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1	ZINC001589335792	986213942	/nfs/dbraw/zinc/21/39/42/986213942.db2.gz	UEZSZECNGBBOAC-NSHDSACASA-N	-2	1	394.430	1.871	20	30		GDEDML
CC(C)[C@H]([N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)C(=O)[O-]	ZINC000263544819	531145734	/nfs/dbraw/zinc/14/57/34/531145734.db2.gz	GGQOEUXWWLUKKD-NSHDSACASA-N	-2	1	379.207	1.847	20	30		GDEDML
CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)[C@](C)(C#N)CC(=O)[O-])c1	ZINC000820344180	597630688	/nfs/dbraw/zinc/63/06/88/597630688.db2.gz	UIHXXAXMYGSLNY-INIZCTEOSA-N	-2	1	383.426	1.366	20	30		GDEDML
N#Cc1[n-]c(NC(=O)CCc2ccccc2OC(F)(F)F)nc1-c1nn[n-]n1	ZINC000737704647	598471966	/nfs/dbraw/zinc/47/19/66/598471966.db2.gz	ILAXRQDIBWRHLF-UHFFFAOYSA-N	-2	1	392.301	1.931	20	30		GDEDML
CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC001573852719	950314164	/nfs/dbraw/zinc/31/41/64/950314164.db2.gz	IRSVDEARVUAPTH-SNVBAGLBSA-N	-2	1	387.404	1.190	20	30		GDEDML
C#Cc1cccc(NC(=O)C[N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)o2)c1	ZINC001588523513	983572502	/nfs/dbraw/zinc/57/25/02/983572502.db2.gz	MZWLUSHVHXNKHT-UHFFFAOYSA-N	-2	1	382.781	1.530	20	30		GDEDML
C=C(C)C[C@@H]([N-]S(=O)(=O)c1cc(C(=O)OC)oc1Br)C(=O)[O-]	ZINC001588555830	983637351	/nfs/dbraw/zinc/63/73/51/983637351.db2.gz	UHUBWAPHAPKEJG-SSDOTTSWSA-N	-2	1	396.215	1.526	20	30		GDEDML
C=CCOC[C@H]([N-]S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1F)C(=O)OC	ZINC001588867007	984429313	/nfs/dbraw/zinc/42/93/13/984429313.db2.gz	SUTBAXXPNHLGEW-JTQLQIEISA-N	-2	1	395.792	1.200	20	30		GDEDML
N#Cc1[n-]c(NC(=O)CCCc2ccc3[nH]c(=O)[nH]c3c2)nc1-c1nn[n-]n1	ZINC000737705236	598409251	/nfs/dbraw/zinc/40/92/51/598409251.db2.gz	MBQXTIMVHPLJGJ-UHFFFAOYSA-N	-2	1	378.356	1.005	20	30		GDEDML
N#CCCCOc1cccnc1[N-]S(=O)(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000737685955	598607163	/nfs/dbraw/zinc/60/71/63/598607163.db2.gz	GHUPHZBGFDRIFK-UHFFFAOYSA-N	-2	1	386.397	1.140	20	30		GDEDML
N#CCCCOc1cccnc1[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000737685955	598607165	/nfs/dbraw/zinc/60/71/65/598607165.db2.gz	GHUPHZBGFDRIFK-UHFFFAOYSA-N	-2	1	386.397	1.140	20	30		GDEDML
CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)C1	ZINC000819940138	599313852	/nfs/dbraw/zinc/31/38/52/599313852.db2.gz	PYCPFLKAUUJFBS-DTWKUNHWSA-N	-2	1	387.404	1.093	20	30		GDEDML
N#Cc1[n-]c(NC(=O)COc2cc(Cl)cc(Cl)c2)nc1-c1nn[n-]n1	ZINC000822815309	599314552	/nfs/dbraw/zinc/31/45/52/599314552.db2.gz	ORHBNZOQFKWTFG-UHFFFAOYSA-N	-2	1	379.167	1.786	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2cc(OCc3ccccc3)ccn2)nc1-c1nn[n-]n1	ZINC000822814554	599314705	/nfs/dbraw/zinc/31/47/05/599314705.db2.gz	JEEPPKWQKBPTJJ-UHFFFAOYSA-N	-2	1	387.363	1.688	20	30		GDEDML
O=C([O-])N1CCOC[C@H]1[C@H]1CCCC1=NN=C1[N-]S(=O)(=O)c2ccccc21	ZINC000834115765	605741340	/nfs/dbraw/zinc/74/13/40/605741340.db2.gz	FTGNBYDAKCATMK-FZMZJTMJSA-N	-2	1	392.437	1.260	20	30		GDEDML
C=CCC[C@@H]([N-]S(=O)(=O)c1cc(C(=O)OC)oc1Br)C(=O)[O-]	ZINC000776596135	654698162	/nfs/dbraw/zinc/69/81/62/654698162.db2.gz	DICZJDAOVNDOKB-SSDOTTSWSA-N	-2	1	396.215	1.526	20	30		GDEDML
Cc1cc(F)ccc1-n1ccc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)n1	ZINC000826268370	947775917	/nfs/dbraw/zinc/77/59/17/947775917.db2.gz	UPAYWHRTASCWJY-UHFFFAOYSA-N	-2	1	378.331	1.347	20	30		GDEDML
O=C([O-])Cn1cc(C=NN=C2[N-]S(=O)(=O)c3ccccc32)c2ccccc21	ZINC000799875043	978843453	/nfs/dbraw/zinc/84/34/53/978843453.db2.gz	KHCIJQVWAOLXDT-UHFFFAOYSA-N	-2	1	382.401	1.799	20	30		GDEDML
C=CC[C@@H](CO)NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-]	ZINC000436496969	531280796	/nfs/dbraw/zinc/28/07/96/531280796.db2.gz	ROXVODLKLQDELS-LBPRGKRZSA-N	-2	1	382.463	1.921	20	30		GDEDML
N#Cc1[n-]c(NC(=O)Cc2cc(F)ccc2Br)nc1-c1nn[n-]n1	ZINC000822815373	607357649	/nfs/dbraw/zinc/35/76/49/607357649.db2.gz	PYDLMWJLWLCHNT-UHFFFAOYSA-N	-2	1	391.164	1.544	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2ccc(-c3nc(C4CC4)no3)cc2)nc1-c1nn[n-]n1	ZINC000822815022	606286426	/nfs/dbraw/zinc/28/64/26/606286426.db2.gz	MXHAHFYWUQMJOQ-UHFFFAOYSA-N	-2	1	388.351	1.641	20	30		GDEDML
N#Cc1cc(F)c(S(=O)(=O)[N-][C@H](CCF)C(=O)[O-])cc1Br	ZINC000594574028	652318230	/nfs/dbraw/zinc/31/82/30/652318230.db2.gz	XDYJJSZZYYRNKV-SECBINFHSA-N	-2	1	383.170	1.551	20	30		GDEDML
C=CCC[C@H]([N-]S(=O)(=O)c1cc(C(=O)OC)oc1Br)C(=O)[O-]	ZINC000776596137	654698197	/nfs/dbraw/zinc/69/81/97/654698197.db2.gz	DICZJDAOVNDOKB-ZETCQYMHSA-N	-2	1	396.215	1.526	20	30		GDEDML
C=CC[C@H](CO)NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-]	ZINC000756647095	655025180	/nfs/dbraw/zinc/02/51/80/655025180.db2.gz	PZTSEIKRHMCKER-GFCCVEGCSA-N	-2	1	382.463	1.921	20	30		GDEDML
COc1cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)ccc1C(F)(F)F	ZINC001571130192	952579356	/nfs/dbraw/zinc/57/93/56/952579356.db2.gz	PKYLXLBVIORMCG-UHFFFAOYSA-N	-2	1	378.274	1.741	20	30		GDEDML
C=C(C)C[C@@H]([N-]S(=O)(=O)c1cc(Cl)cc(C(=O)OC)c1F)C(=O)[O-]	ZINC001588555219	983633385	/nfs/dbraw/zinc/63/33/85/983633385.db2.gz	BKFXJGAJIIHVTE-SNVBAGLBSA-N	-2	1	379.793	1.963	20	30		GDEDML
N#CCN(CC#N)C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-]	ZINC000436539520	531282747	/nfs/dbraw/zinc/28/27/47/531282747.db2.gz	YSFHICSDBVXGFI-UHFFFAOYSA-N	-2	1	376.419	1.744	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)nc1-c1nn[n-]n1	ZINC000826382883	607634091	/nfs/dbraw/zinc/63/40/91/607634091.db2.gz	YYXDXPPMAHANJT-UHFFFAOYSA-N	-2	1	393.245	1.641	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2csc(-c3ncccc3F)n2)nc1-c1nn[n-]n1	ZINC000826382844	608530108	/nfs/dbraw/zinc/53/01/08/608530108.db2.gz	XPJWRAHVUDXXCB-UHFFFAOYSA-N	-2	1	382.344	1.371	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2ccc(-n3cnc4ccccc43)nc2)nc1-c1nn[n-]n1	ZINC000826382369	608530614	/nfs/dbraw/zinc/53/06/14/608530614.db2.gz	AZXIRRUOSMWEJX-UHFFFAOYSA-N	-2	1	397.362	1.448	20	30		GDEDML
CC(C)[C@H](C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)N1Cc2ccccc2C1=O	ZINC001571301700	946281687	/nfs/dbraw/zinc/28/16/87/946281687.db2.gz	AFCWENJPKNVVFR-CQSZACIVSA-N	-2	1	391.395	1.081	20	30		GDEDML
CC1CCN(c2ccc(C(=O)Nc3nc(-c4nn[n-]n4)c(C#N)[n-]3)cn2)CC1	ZINC000736281313	598423440	/nfs/dbraw/zinc/42/34/40/598423440.db2.gz	VBKJIBWVSGJHQT-UHFFFAOYSA-N	-2	1	378.400	1.345	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2cc(-c3ccc4c(c3)CCO4)no2)nc1-c1nn[n-]n1	ZINC000822814902	607357355	/nfs/dbraw/zinc/35/73/55/607357355.db2.gz	KZAACFMGOXQUCD-UHFFFAOYSA-N	-2	1	389.335	1.304	20	30		GDEDML
N#Cc1ccc(OC(F)F)c([N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)nc2)c1	ZINC000737722187	598549013	/nfs/dbraw/zinc/54/90/13/598549013.db2.gz	PVTVRROFZKMGQH-UHFFFAOYSA-N	-2	1	393.335	1.536	20	30		GDEDML
N#Cc1ccc(OC(F)F)c([N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)nc2)c1	ZINC000737722187	598549014	/nfs/dbraw/zinc/54/90/14/598549014.db2.gz	PVTVRROFZKMGQH-UHFFFAOYSA-N	-2	1	393.335	1.536	20	30		GDEDML
CCOc1cn(-c2ccccc2)nc1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000736654556	598698866	/nfs/dbraw/zinc/69/88/66/598698866.db2.gz	GOQFRXPUHALRRD-UHFFFAOYSA-N	-2	1	390.367	1.298	20	30		GDEDML
O=C([O-])N[C@@H]1CC(=N[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccccc21	ZINC000834157410	605745509	/nfs/dbraw/zinc/74/55/09/605745509.db2.gz	JOPAADKRFDVLJR-GFCCVEGCSA-N	-2	1	390.377	1.990	20	30		GDEDML
C=CCOC[C@H]([N-]S(=O)(=O)c1cc(C(=O)OC)c(Cl)cc1F)C(=O)[O-]	ZINC001588865767	984420158	/nfs/dbraw/zinc/42/01/58/984420158.db2.gz	AVSATQKXTXCDFF-NSHDSACASA-N	-2	1	395.792	1.200	20	30		GDEDML
C=CCOC[C@@H]([N-]S(=O)(=O)c1cc(C(=O)OC)c(Cl)cc1F)C(=O)[O-]	ZINC001588865764	984420236	/nfs/dbraw/zinc/42/02/36/984420236.db2.gz	AVSATQKXTXCDFF-LLVKDONJSA-N	-2	1	395.792	1.200	20	30		GDEDML
Cc1c(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)nnn1-c1ccccc1Cl	ZINC000737209058	598777968	/nfs/dbraw/zinc/77/79/68/598777968.db2.gz	JAMYGFFEIFSQGQ-UHFFFAOYSA-N	-2	1	395.774	1.256	20	30		GDEDML
CC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)o1	ZINC000819940362	599313711	/nfs/dbraw/zinc/31/37/11/599313711.db2.gz	YOCZUWGJLVSOFS-UHFFFAOYSA-N	-2	1	399.371	1.331	20	30		GDEDML
C[C@H]1CCC[C@@](C#N)(NC(=O)c2ccc(-n3[n-]c(CC(=O)[O-])cc3=O)cc2)C1	ZINC000736772906	600258452	/nfs/dbraw/zinc/25/84/52/600258452.db2.gz	JOYXCPGXUNEAAW-RNODOKPDSA-N	-2	1	382.420	1.995	20	30		GDEDML
C=CCNC(=O)Nc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])n(C)c2)cc1	ZINC000505439011	600809049	/nfs/dbraw/zinc/80/90/49/600809049.db2.gz	DLTLUHQYOCMTLY-UHFFFAOYSA-N	-2	1	378.410	1.832	20	30		GDEDML
Cn1c([O-])c(C(=O)/C=C\c2ccc([O-])c(Br)c2)c(=O)n(C)c1=O	ZINC000821012422	655420943	/nfs/dbraw/zinc/42/09/43/655420943.db2.gz	IWGWRWFFKNYMIG-XQRVVYSFSA-N	-2	1	381.182	1.154	20	30		GDEDML
COc1cc(CN=Nc2oc(C)nc2-c2nn[n-]n2)ccc1OCCC(=O)[O-]	ZINC000826178642	947552866	/nfs/dbraw/zinc/55/28/66/947552866.db2.gz	GRPIQXGCULTZKF-UHFFFAOYSA-N	-2	1	387.356	1.471	20	30		GDEDML
C[C@@]1(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)CCCN1C(=O)c1ccccc1	ZINC001575614807	950550979	/nfs/dbraw/zinc/55/09/79/950550979.db2.gz	QMHYRQGRIHUPRP-SFHVURJKSA-N	-2	1	391.395	1.095	20	30		GDEDML
N#CCc1ccccc1S(=O)(=O)[N-]c1ccc(C(=O)NCCC(=O)[O-])cc1	ZINC000475806394	974203599	/nfs/dbraw/zinc/20/35/99/974203599.db2.gz	IGEJGNZXMHXHDV-UHFFFAOYSA-N	-2	1	387.417	1.758	20	30		GDEDML
CC[C@@H](C)n1ncc2c1nc(C)cc2C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000736329378	598285067	/nfs/dbraw/zinc/28/50/67/598285067.db2.gz	TVCUHLCNEVHHGR-SECBINFHSA-N	-2	1	391.399	1.738	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2ccc(F)c(Br)c2)nc1-c1nn[n-]n1	ZINC000822815712	599315780	/nfs/dbraw/zinc/31/57/80/599315780.db2.gz	YFYAUWVWBVIYDW-UHFFFAOYSA-N	-2	1	377.137	1.615	20	30		GDEDML
Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)O[C@H](C(=O)[O-])c1cccc(C#N)c1	ZINC000833004159	601353033	/nfs/dbraw/zinc/35/30/33/601353033.db2.gz	IYIXPDNMPOQVFE-SFHVURJKSA-N	-2	1	380.360	1.835	20	30		GDEDML
CC(N=Nc1ccccc1C(=O)[O-])c1ccc(S(=O)(=O)NCC(=O)[O-])cc1	ZINC000812444880	605100659	/nfs/dbraw/zinc/10/06/59/605100659.db2.gz	ICQGBIJXCIKDQZ-UHFFFAOYSA-N	-2	1	391.405	1.584	20	30		GDEDML
C[C@@H](C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)c1ccc(Br)cc1	ZINC000824052153	608384734	/nfs/dbraw/zinc/38/47/34/608384734.db2.gz	LTYKUULBRYEERM-SSDOTTSWSA-N	-2	1	387.201	1.966	20	30		GDEDML
Cc1cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)nn1-c1cc(C)cc(C)c1	ZINC000826263709	609267478	/nfs/dbraw/zinc/26/74/78/609267478.db2.gz	MYJDNHOKNSSVAF-UHFFFAOYSA-N	-2	1	388.395	1.825	20	30		GDEDML
CC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc(C#N)c2)cc1	ZINC000916108072	660185491	/nfs/dbraw/zinc/18/54/91/660185491.db2.gz	HCMMTGVQBAYOIU-UHFFFAOYSA-N	-2	1	379.419	1.184	20	30		GDEDML
C#CCN(CC(=O)[O-])C(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1	ZINC001602692388	971302214	/nfs/dbraw/zinc/30/22/14/971302214.db2.gz	NAPIELFUOKYSHR-UHFFFAOYSA-N	-2	1	386.429	1.956	20	30		GDEDML
CSc1nc(C(C)C)nc(C)c1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC001571241925	953251452	/nfs/dbraw/zinc/25/14/52/953251452.db2.gz	PVDONGSFPLPULQ-UHFFFAOYSA-N	-2	1	384.429	1.658	20	30		GDEDML
O=C([O-])[C@@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCCN1CCOCC(F)(F)C(F)F	ZINC000852737493	955850259	/nfs/dbraw/zinc/85/02/59/955850259.db2.gz	SZFFBJYWFWZOBI-YUMQZZPRSA-N	-2	1	398.275	1.500	20	30		GDEDML
COc1cc(C#N)ccc1CN1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-]	ZINC001574176963	962790627	/nfs/dbraw/zinc/79/06/27/962790627.db2.gz	ANVXFYBSYLJIQU-OCCSQVGLSA-N	-2	1	385.342	1.663	20	30		GDEDML
CS(=O)(=O)c1ccc(C(=O)[O-])c([N-]S(=O)(=O)c2ccc(CC#N)cc2)c1	ZINC001599767870	992205124	/nfs/dbraw/zinc/20/51/24/992205124.db2.gz	OKOWZQUPWYZQAA-UHFFFAOYSA-N	-2	1	394.430	1.655	20	30		GDEDML
N#Cc1cc(S(=O)(=O)[N-]c2ccc(-n3nn[n-]c3=O)cc2)ccc1Cl	ZINC000189511211	530914726	/nfs/dbraw/zinc/91/47/26/530914726.db2.gz	ZCKNENFFFHKKLU-UHFFFAOYSA-N	-2	1	376.785	1.281	20	30		GDEDML
CC(C)[C@@H]([N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)C(=O)[O-]	ZINC000263544818	531145664	/nfs/dbraw/zinc/14/56/64/531145664.db2.gz	GGQOEUXWWLUKKD-LLVKDONJSA-N	-2	1	379.207	1.847	20	30		GDEDML
CC#CC[C@@H]([N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])C(=O)[O-]	ZINC000275057785	532258714	/nfs/dbraw/zinc/25/87/14/532258714.db2.gz	UFFKFLOHZTWMFU-SECBINFHSA-N	-2	1	391.199	1.502	20	30		GDEDML
Cc1cc(C#N)ccc1S(=O)(=O)[N-]c1cc(C(=O)[O-])cc(S(C)(=O)=O)c1	ZINC000476427734	602124177	/nfs/dbraw/zinc/12/41/77/602124177.db2.gz	WSARTKDBQCGKRF-UHFFFAOYSA-N	-2	1	394.430	1.769	20	30		GDEDML
COCC[C@H]([N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)C(=O)[O-]	ZINC000567476149	650906525	/nfs/dbraw/zinc/90/65/25/650906525.db2.gz	CACMUONQPOCTDP-JTQLQIEISA-N	-2	1	395.206	1.228	20	30		GDEDML
C#CCOCCNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-]	ZINC000753231892	654945235	/nfs/dbraw/zinc/94/52/35/654945235.db2.gz	OKLYHFPTUVXUSM-UHFFFAOYSA-N	-2	1	380.447	1.634	20	30		GDEDML
CC#CC[C@@H]([N-]S(=O)(=O)c1cc(C(=O)OC)c(Cl)cc1F)C(=O)[O-]	ZINC000794758891	655152629	/nfs/dbraw/zinc/15/26/29/655152629.db2.gz	FJEOTOYKOFTEIZ-LLVKDONJSA-N	-2	1	377.777	1.411	20	30		GDEDML
Cc1cc(Br)ccc1CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000826256491	655497220	/nfs/dbraw/zinc/49/72/20/655497220.db2.gz	MADKGFZDZSAVHL-UHFFFAOYSA-N	-2	1	387.201	1.714	20	30		GDEDML
Cc1cc(F)c2[nH]c(=O)cc(C(=O)Nc3nc(-c4nn[n-]n4)c(C#N)[n-]3)c2c1	ZINC000826268227	947774593	/nfs/dbraw/zinc/77/45/93/947774593.db2.gz	PAAWOAJKERILFX-UHFFFAOYSA-N	-2	1	379.315	1.415	20	30		GDEDML
CC(C)(C)OC(=O)N1CCC[C@@]1(C)C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC001573852710	950312733	/nfs/dbraw/zinc/31/27/33/950312733.db2.gz	IRMPLOYRVOJGOI-INIZCTEOSA-N	-2	1	387.404	1.190	20	30		GDEDML
Cc1cc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cc(S(C)(=O)=O)c2)ccc1C#N	ZINC000435695194	974098063	/nfs/dbraw/zinc/09/80/63/974098063.db2.gz	DKMAETHMHKYBBV-UHFFFAOYSA-N	-2	1	394.430	1.769	20	30		GDEDML
C=C(C)C[C@H]([N-]S(=O)(=O)c1cc(C(=O)OC)oc1Br)C(=O)[O-]	ZINC001588555831	983637472	/nfs/dbraw/zinc/63/74/72/983637472.db2.gz	UHUBWAPHAPKEJG-ZETCQYMHSA-N	-2	1	396.215	1.526	20	30		GDEDML
C=CC[C@@H](NC(=O)c1ccc(-n2[n-]c(CC(=O)[O-])cc2=O)cc1)C(=O)OCC	ZINC001588742670	984034294	/nfs/dbraw/zinc/03/42/94/984034294.db2.gz	IFGSXKDPOXGPSK-OAHLLOKOSA-N	-2	1	387.392	1.030	20	30		GDEDML
C[C@H]([N-]S(=O)(=O)c1ccc(C#N)cc1C(=O)[O-])c1nc(C(F)(F)F)no1	ZINC001593334361	994910786	/nfs/dbraw/zinc/91/07/86/994910786.db2.gz	PLRMKZBLXWITAW-LURJTMIESA-N	-2	1	390.299	1.698	20	30		GDEDML
COC(=O)[C@](C)([N-]S(=O)(=O)c1ccc(C#N)cc1C(=O)[O-])c1ccccc1	ZINC001598689419	995040633	/nfs/dbraw/zinc/04/06/33/995040633.db2.gz	UUPYVLMNDKUXLC-GOSISDBHSA-N	-2	1	388.401	1.623	20	30		GDEDML
CC(C)n1cc(Br)cc1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000820211370	599313449	/nfs/dbraw/zinc/31/34/49/599313449.db2.gz	KHRLMZQUCGNDQW-UHFFFAOYSA-N	-2	1	390.205	1.859	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2cnc(Cc3ccc(F)cc3)s2)nc1-c1nn[n-]n1	ZINC000737705257	598423475	/nfs/dbraw/zinc/42/34/75/598423475.db2.gz	MONSVNBODHHGFR-UHFFFAOYSA-N	-2	1	395.383	1.900	20	30		GDEDML
Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1ccc(C(=O)NCCC(=O)[O-])cc1	ZINC000513389935	600492671	/nfs/dbraw/zinc/49/26/71/600492671.db2.gz	LTMKBCWDYAWPJT-UHFFFAOYSA-N	-2	1	387.417	1.872	20	30		GDEDML
Cc1cccc(S(=O)(=O)[N-]c2nn(C(C)(C)C)cc2-c2nn[n-]n2)c1C#N	ZINC000826303962	607536523	/nfs/dbraw/zinc/53/65/23/607536523.db2.gz	OXDWTXAMOZCUHL-UHFFFAOYSA-N	-2	1	386.441	1.799	20	30		GDEDML
COc1ccc(CCNC(=O)C(C#N)=C([O-])c2ccc(-c3nn[n-]n3)s2)cc1	ZINC000821790174	606176675	/nfs/dbraw/zinc/17/66/75/606176675.db2.gz	ITWQRBHKAXUJAZ-CYBMUJFWSA-N	-2	1	396.432	1.618	20	30		GDEDML
Cn1cc(-c2nn[n-]n2)c([N-]S(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)n1	ZINC000822622308	606709226	/nfs/dbraw/zinc/70/92/26/606709226.db2.gz	BFLVODHLLIEKBJ-UHFFFAOYSA-N	-2	1	398.330	1.291	20	30		GDEDML
COc1ccc([N-]S(=O)(=O)c2ccccc2C#N)cc1[N-]S(C)(=O)=O	ZINC000485850636	647930507	/nfs/dbraw/zinc/93/05/07/647930507.db2.gz	PEOLYYOODRRMMS-UHFFFAOYSA-N	-2	1	381.435	1.739	20	30		GDEDML
C[C@@H]([N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)[C@@H](C)C(=O)[O-]	ZINC000517944248	648582436	/nfs/dbraw/zinc/58/24/36/648582436.db2.gz	LCZOAFKMOQACKI-RNFRBKRXSA-N	-2	1	379.207	1.847	20	30		GDEDML
N#CCN(CC#N)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-]	ZINC000769741443	654480267	/nfs/dbraw/zinc/48/02/67/654480267.db2.gz	BFOBWCCXMPWVMR-UHFFFAOYSA-N	-2	1	376.419	1.744	20	30		GDEDML
O=C([O-])COc1ccc(Br)cc1C=Nn1c(=O)cn[n-]c1=S	ZINC000766475723	655267716	/nfs/dbraw/zinc/26/77/16/655267716.db2.gz	XYASPTWSMJFFQS-UHFFFAOYSA-N	-2	1	385.199	1.035	20	30		GDEDML
C#CC[C@@H](CO)NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-]	ZINC000816670926	655331372	/nfs/dbraw/zinc/33/13/72/655331372.db2.gz	JLICQGHDYRCWHN-LBPRGKRZSA-N	-2	1	380.447	1.369	20	30		GDEDML
C#CCN(CC(=O)[O-])C(=O)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1[O-]	ZINC001588400262	958079674	/nfs/dbraw/zinc/07/96/74/958079674.db2.gz	UGKSHCBDKAQQQC-KRWDZBQOSA-N	-2	1	380.400	1.696	20	30		GDEDML
C=CCCC[C@H]([N-]S(=O)(=O)c1cc(F)cc(C(=O)OC)c1F)C(=O)[O-]	ZINC001573365348	963054071	/nfs/dbraw/zinc/05/40/71/963054071.db2.gz	FHQJBRKVRJPFIG-NSHDSACASA-N	-2	1	377.365	1.839	20	30		GDEDML
Cc1cccc([C@H]([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C#N)C(=O)[O-])c1	ZINC001605330990	973210397	/nfs/dbraw/zinc/21/03/97/973210397.db2.gz	TUJPCWINGFEYKY-HNNXBMFYSA-N	-2	1	375.362	1.879	20	30		GDEDML
C#CC[C@@H](NC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1)C(=O)[O-]	ZINC001588416495	983436741	/nfs/dbraw/zinc/43/67/41/983436741.db2.gz	NTFZLFDMCPAHIB-MRXNPFEDSA-N	-2	1	390.392	1.833	20	30		GDEDML
C[C@@H]([N-]S(=O)(=O)c1ccc(C#N)cc1C(=O)[O-])c1nc(C(C)(C)C)no1	ZINC001593334428	994912297	/nfs/dbraw/zinc/91/22/97/994912297.db2.gz	RTKRVRPMRMOKRV-SECBINFHSA-N	-2	1	378.410	1.976	20	30		GDEDML
Cc1cc([N-]S(=O)(=O)c2cccc(Cl)c2-c2nn[n-]n2)n(CCC#N)n1	ZINC000737280629	598867788	/nfs/dbraw/zinc/86/77/88/598867788.db2.gz	NTBWSCPDHPQCNG-UHFFFAOYSA-N	-2	1	392.832	1.740	20	30		GDEDML
CC(C)(C)C(=O)NCc1ccc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1	ZINC000819899338	599313572	/nfs/dbraw/zinc/31/35/72/599313572.db2.gz	SAVYJARMKQWULJ-UHFFFAOYSA-N	-2	1	393.411	1.376	20	30		GDEDML
COc1ccc(-c2ncc(C(=O)Nc3nc(-c4nn[n-]n4)c(C#N)[n-]3)s2)cc1	ZINC000821731391	599314668	/nfs/dbraw/zinc/31/46/68/599314668.db2.gz	CHUREPAVSDCPLL-UHFFFAOYSA-N	-2	1	393.392	1.846	20	30		GDEDML
Cc1[nH]c(=O)c(-c2nn[n-]n2)c(C)c1CCC(=O)Nc1cc(C#N)ccc1[O-]	ZINC000822009882	945917119	/nfs/dbraw/zinc/91/71/19/945917119.db2.gz	GMFBRPBAMFPRQV-UHFFFAOYSA-N	-2	1	379.380	1.733	20	30		GDEDML
Cc1cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)c(C)n1-c1ccc(C#N)cc1	ZINC000737238416	598619191	/nfs/dbraw/zinc/61/91/91/598619191.db2.gz	MVRHLLQPXDFKPA-UHFFFAOYSA-N	-2	1	398.390	1.993	20	30		GDEDML
Cc1cc(C)n(-c2ccc(C(=O)Nc3nc(-c4nn[n-]n4)c(C#N)[n-]3)cc2F)n1	ZINC000737257091	598759390	/nfs/dbraw/zinc/75/93/90/598759390.db2.gz	PZVMEAZJBMPPNF-UHFFFAOYSA-N	-2	1	392.358	1.655	20	30		GDEDML
CC(C)CC(=O)Nc1ccc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1F	ZINC000820051052	599313429	/nfs/dbraw/zinc/31/34/29/599313429.db2.gz	KASPERRYVPQODC-UHFFFAOYSA-N	-2	1	397.374	1.837	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2ccnc(OCC(F)(F)F)c2)nc1-c1nn[n-]n1	ZINC000822814491	599314305	/nfs/dbraw/zinc/31/43/05/599314305.db2.gz	FVTJZQAQOGIAQK-UHFFFAOYSA-N	-2	1	379.262	1.050	20	30		GDEDML
C[C@@H](Oc1ccc(C=N[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)C(=O)[O-]	ZINC000794915437	602075579	/nfs/dbraw/zinc/07/55/79/602075579.db2.gz	OFZOJCNZQHAFGA-LLVKDONJSA-N	-2	1	393.377	1.759	20	30		GDEDML
C[C@H](Oc1ccc(C=N[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)C(=O)[O-]	ZINC000794915438	602075589	/nfs/dbraw/zinc/07/55/89/602075589.db2.gz	OFZOJCNZQHAFGA-NSHDSACASA-N	-2	1	393.377	1.759	20	30		GDEDML
CC#CC[C@H]([N-]S(=O)(=O)c1cc(Br)c(F)cc1F)C(=O)[O-]	ZINC000542859991	650414625	/nfs/dbraw/zinc/41/46/25/650414625.db2.gz	TXVMDYDAFHQBBM-JTQLQIEISA-N	-2	1	382.182	1.872	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2cn(-c3cccc(Cl)c3F)nn2)nc1-c1nn[n-]n1	ZINC000826382586	948179896	/nfs/dbraw/zinc/17/98/96/948179896.db2.gz	LFMBJKCFYJCPSZ-UHFFFAOYSA-N	-2	1	399.737	1.087	20	30		GDEDML
N#Cc1cc(F)c(S(=O)(=O)[N-][C@H]2CCC[C@H]2C(=O)[O-])cc1Br	ZINC001594615859	956235933	/nfs/dbraw/zinc/23/59/33/956235933.db2.gz	IFONPRISAITBQM-KCJUWKMLSA-N	-2	1	391.218	1.991	20	30		GDEDML
C#C[C@H]([N-]S(=O)(=O)c1cc(C(=O)[O-])no1)c1ccc(Br)cc1	ZINC001588378242	983361645	/nfs/dbraw/zinc/36/16/45/983361645.db2.gz	WAGKHVWRYSFXCX-JTQLQIEISA-N	-2	1	385.195	1.788	20	30		GDEDML
N#Cc1ccc(S(=O)(=O)[N-][C@H](CSCCc2ccccc2)C(=O)[O-])o1	ZINC000572194180	531961290	/nfs/dbraw/zinc/96/12/90/531961290.db2.gz	NTVVQDRIFHCTMK-CQSZACIVSA-N	-2	1	380.447	1.859	20	30		GDEDML
N#Cc1[n-]c(NC(=O)CCc2cc(Br)cs2)nc1-c1nn[n-]n1	ZINC000737706114	598430509	/nfs/dbraw/zinc/43/05/09/598430509.db2.gz	WHVNKZWYSJLMFO-UHFFFAOYSA-N	-2	1	393.230	1.857	20	30		GDEDML
Cc1cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)c(Br)s1	ZINC000822184351	606760206	/nfs/dbraw/zinc/76/02/06/606760206.db2.gz	SRSQZFQUBKOOQW-UHFFFAOYSA-N	-2	1	379.203	1.846	20	30		GDEDML
COc1ccc([N-]S(=O)(=O)c2cncc(C#N)c2)cc1[N-]S(C)(=O)=O	ZINC000573532891	651482974	/nfs/dbraw/zinc/48/29/74/651482974.db2.gz	YLUVMZZDJLFBSR-UHFFFAOYSA-N	-2	1	382.423	1.134	20	30		GDEDML
Cc1[nH]nc([N-]S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)c1-c1nn[n-]n1	ZINC000826322230	947943653	/nfs/dbraw/zinc/94/36/53/947943653.db2.gz	DDPPYMMIMDYVAO-UHFFFAOYSA-N	-2	1	398.330	1.590	20	30		GDEDML
N#Cc1ccc(NC(=O)CN2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])cc1	ZINC001594623107	956296036	/nfs/dbraw/zinc/29/60/36/956296036.db2.gz	UOLYDOKLBLKCFL-GXTWGEPZSA-N	-2	1	398.341	1.093	20	30		GDEDML
C#CC[C@@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])C(=O)[O-]	ZINC001588414319	983433607	/nfs/dbraw/zinc/43/36/07/983433607.db2.gz	RMXUYNXMUXXRLS-GFCCVEGCSA-N	-3	1	394.430	1.461	20	30		GDEDML
C=CC[C@H](NC(=O)c1ccc(-n2[n-]c(CC(=O)[O-])cc2=O)cc1)C(=O)OCC	ZINC001588742669	984033892	/nfs/dbraw/zinc/03/38/92/984033892.db2.gz	IFGSXKDPOXGPSK-HNNXBMFYSA-N	-2	1	387.392	1.030	20	30		GDEDML
C=CCCC[C@@H]([N-]S(=O)(=O)N=[S@](C)(=O)c1ccccc1F)C(=O)[O-]	ZINC001588798238	984234295	/nfs/dbraw/zinc/23/42/95/984234295.db2.gz	YMHQPDZYGAANMU-SFDCACGMSA-N	-2	1	378.447	1.926	20	30		GDEDML
CC#CC[C@H]([N-]S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-])C(=O)[O-]	ZINC000275012569	532253040	/nfs/dbraw/zinc/25/30/40/532253040.db2.gz	NMAWCIGQBQOWAA-VIFPVBQESA-N	-2	1	391.199	1.502	20	30		GDEDML
N#Cc1ccc(CCC(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])cc1	ZINC001594618426	956263179	/nfs/dbraw/zinc/26/31/79/956263179.db2.gz	OCRBMWBWPXLDFM-HIFRSBDPSA-N	-2	1	397.353	1.614	20	30		GDEDML
C#C[C@@H]([N-]S(=O)(=O)c1cc(C(=O)[O-])no1)c1ccc(Br)cc1	ZINC001588378245	983361539	/nfs/dbraw/zinc/36/15/39/983361539.db2.gz	WAGKHVWRYSFXCX-SNVBAGLBSA-N	-2	1	385.195	1.788	20	30		GDEDML
C=CCOC[C@H](NC(=O)CCc1c(C)nc(-c2cccnc2)[n-]c1=O)C(=O)[O-]	ZINC001588853926	984387237	/nfs/dbraw/zinc/38/72/37/984387237.db2.gz	LSKGBBQPHRTKEK-HNNXBMFYSA-N	-2	1	386.408	1.257	20	30		GDEDML
N#Cc1[n-]c(NC(=O)Cc2coc(-c3ccc(Cl)cc3)n2)nc1-c1nn[n-]n1	ZINC000737706210	598259275	/nfs/dbraw/zinc/25/92/75/598259275.db2.gz	WRVTWLLRQHDXOA-UHFFFAOYSA-N	-2	1	395.770	1.951	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2csc(Nc3ccccn3)n2)nc1-c1nn[n-]n1	ZINC000737704449	599495293	/nfs/dbraw/zinc/49/52/93/599495293.db2.gz	FZOHCBUIWBOGPL-UHFFFAOYSA-N	-2	1	379.369	1.309	20	30		GDEDML
N#Cc1[n-]c(NC(=O)C(F)(F)c2ccc([N+](=O)[O-])cc2)nc1-c1nn[n-]n1	ZINC000826382837	609405112	/nfs/dbraw/zinc/40/51/12/609405112.db2.gz	XIRFEGYPOGICAD-UHFFFAOYSA-N	-2	1	375.255	1.100	20	30		GDEDML
CC#CC[C@H]([N-]S(=O)(=O)c1c(Br)ccc(OC)c1F)C(=O)[O-]	ZINC000903835181	659383394	/nfs/dbraw/zinc/38/33/94/659383394.db2.gz	ZQMCSLIFORUNQH-VIFPVBQESA-N	-2	1	394.218	1.742	20	30		GDEDML
N#Cc1[n-]c(NC(=O)[C@H](c2ccccc2)N2CCCCC2=O)nc1-c1nn[n-]n1	ZINC001571302220	946296961	/nfs/dbraw/zinc/29/69/61/946296961.db2.gz	RSHALTAQIMCRJZ-HNNXBMFYSA-N	-2	1	391.395	1.154	20	30		GDEDML
CC[C@@](C)([N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)C(=O)[O-]	ZINC001594853291	982110199	/nfs/dbraw/zinc/11/01/99/982110199.db2.gz	PBJBFXSCMLPVDO-GFCCVEGCSA-N	-2	1	379.207	1.991	20	30		GDEDML
N#Cc1cc(F)c(S(=O)(=O)[N-][C@H]2CC[C@@H](C(=O)[O-])C2)cc1Br	ZINC000584840341	531631391	/nfs/dbraw/zinc/63/13/91/531631391.db2.gz	XHHCZKDNSDIRMN-APPZFPTMSA-N	-2	1	391.218	1.991	20	30		GDEDML
CN=c1scc(-c2ccc([O-])c(C(N)=O)c2)n1N=Cc1c[nH]c(C(=O)[O-])c1	ZINC000830968383	601829493	/nfs/dbraw/zinc/82/94/93/601829493.db2.gz	BIZQKARORUDRAQ-UHFFFAOYSA-N	-2	1	385.405	1.460	20	30		GDEDML
O=C([O-])N1CCc2cccc(C=N[N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])c21	ZINC000832080198	603823510	/nfs/dbraw/zinc/82/35/10/603823510.db2.gz	SQKGYENDAYHKCA-UHFFFAOYSA-N	-2	1	390.377	1.948	20	30		GDEDML
CC(C)(C)OC(=O)N1CC(C)(C)[C@H]1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC001573853220	950319896	/nfs/dbraw/zinc/31/98/96/950319896.db2.gz	OLPLCWKUUSHAKO-SNVBAGLBSA-N	-2	1	387.404	1.045	20	30		GDEDML
N#CC1(CC(=O)N2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])CCCCC1	ZINC000851703720	969284774	/nfs/dbraw/zinc/28/47/74/969284774.db2.gz	XYSBKBOCPUQDGK-WCQYABFASA-N	-2	1	389.374	1.973	20	30		GDEDML
Cc1cc(C(=O)[O-])ccc1S(=O)(=O)[N-]c1ccccc1-n1cnc(C#N)n1	ZINC000581916769	974917520	/nfs/dbraw/zinc/91/75/20/974917520.db2.gz	RGIGRPOIIVIPGQ-UHFFFAOYSA-N	-2	1	383.389	1.946	20	30		GDEDML
CC[C@H](C)n1ncc2c1nc(C)cc2C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000736329383	598285019	/nfs/dbraw/zinc/28/50/19/598285019.db2.gz	TVCUHLCNEVHHGR-VIFPVBQESA-N	-2	1	391.399	1.738	20	30		GDEDML
COCCOCc1cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)ccc1F	ZINC000821692933	599314781	/nfs/dbraw/zinc/31/47/81/599314781.db2.gz	KACVZSCIERYIOO-UHFFFAOYSA-N	-2	1	386.347	1.016	20	30		GDEDML
C#CCOc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(C(=O)OC)c2)c1	ZINC000736090213	599838404	/nfs/dbraw/zinc/83/84/04/599838404.db2.gz	XNHUUEVKMBQWNV-UHFFFAOYSA-N	-2	1	389.385	1.984	20	30		GDEDML
CC(C)(C)OC(=O)NC1(CC(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)CCC1	ZINC000819933034	606124544	/nfs/dbraw/zinc/12/45/44/606124544.db2.gz	CQPSMVJVCQHHEE-UHFFFAOYSA-N	-2	1	387.404	1.237	20	30		GDEDML
Cc1cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)nn1-c1cccc(C#N)c1	ZINC000826260961	609146940	/nfs/dbraw/zinc/14/69/40/609146940.db2.gz	LDAUUKNJPWWYDB-UHFFFAOYSA-N	-2	1	385.351	1.080	20	30		GDEDML
COc1ccc(C[C@@H](C)C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1OC	ZINC000826191144	609322241	/nfs/dbraw/zinc/32/22/41/609322241.db2.gz	YEHKTLMJKGWZHC-SECBINFHSA-N	-2	1	382.384	1.296	20	30		GDEDML
N#CCc1ccccc1CC(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-]	ZINC001594611311	956213060	/nfs/dbraw/zinc/21/30/60/956213060.db2.gz	RHDSLPGTKWXUII-UKRRQHHQSA-N	-2	1	397.353	1.418	20	30		GDEDML
C=CCCC[C@@H]([N-]S(=O)(=O)c1cc(F)cc(C(=O)[O-])c1F)C(=O)OC	ZINC001573366950	963063055	/nfs/dbraw/zinc/06/30/55/963063055.db2.gz	QIAZRXNVFDMSHL-LLVKDONJSA-N	-2	1	377.365	1.839	20	30		GDEDML
CS(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(C#N)cc2)cc(C(=O)[O-])c1	ZINC000476405411	531311081	/nfs/dbraw/zinc/31/10/81/531311081.db2.gz	AXQWOCRBVNMVBG-UHFFFAOYSA-N	-2	1	380.403	1.461	20	30		GDEDML
N#Cc1[n-]c(NC(=O)CCCCOc2cccc(C#N)c2)nc1-c1nn[n-]n1	ZINC000737730996	598718900	/nfs/dbraw/zinc/71/89/00/598718900.db2.gz	VEEBGXCZASCBNV-UHFFFAOYSA-N	-2	1	377.368	1.521	20	30		GDEDML
Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)O[C@H](C(=O)[O-])c1ccc(C#N)cc1	ZINC000738872671	600616829	/nfs/dbraw/zinc/61/68/29/600616829.db2.gz	KWPALZYEJBHIGL-SFHVURJKSA-N	-2	1	380.360	1.835	20	30		GDEDML
N#Cc1[n-]c(NC(=O)Cc2cccc(OC(F)(F)F)c2)nc1-c1nn[n-]n1	ZINC000826382469	607461113	/nfs/dbraw/zinc/46/11/13/607461113.db2.gz	GDNBKNJAZSHLPN-UHFFFAOYSA-N	-2	1	378.274	1.541	20	30		GDEDML
N#Cc1[n-]c(NC(=O)CCSc2ccc3c(c2)OCCO3)nc1-c1nn[n-]n1	ZINC000826382526	608116929	/nfs/dbraw/zinc/11/69/29/608116929.db2.gz	IETNJPVADRLLEL-UHFFFAOYSA-N	-2	1	398.408	1.354	20	30		GDEDML
C=C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cc(C(=O)OC)c(Cl)cc1F	ZINC000837291246	655175424	/nfs/dbraw/zinc/17/54/24/655175424.db2.gz	JIHTWYKCJKMUFX-MRVPVSSYSA-N	-2	1	379.793	1.963	20	30		GDEDML
C=C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cc(C(=O)OC)oc1Br	ZINC000837293641	655176510	/nfs/dbraw/zinc/17/65/10/655176510.db2.gz	YWMDEARHNQTEBM-ZETCQYMHSA-N	-2	1	396.215	1.526	20	30		GDEDML
Cc1cc(-n2c(C)cc(C(=O)Nc3nc(-c4nn[n-]n4)c(C#N)[n-]3)c2C)no1	ZINC000826256539	947738585	/nfs/dbraw/zinc/73/85/85/947738585.db2.gz	OONYPKMQIVPGRS-UHFFFAOYSA-N	-2	1	378.356	1.418	20	30		GDEDML
C#CCN(CC(=O)[O-])C(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1	ZINC001588419110	958191626	/nfs/dbraw/zinc/19/16/26/958191626.db2.gz	RHLKAKSIWBLTKK-UHFFFAOYSA-N	-2	1	390.392	1.787	20	30		GDEDML
C=CCCC[C@H]([N-]S(=O)(=O)c1cc(F)cc(C(=O)[O-])c1F)C(=O)OC	ZINC001573366951	963062559	/nfs/dbraw/zinc/06/25/59/963062559.db2.gz	QIAZRXNVFDMSHL-NSHDSACASA-N	-2	1	377.365	1.839	20	30		GDEDML
C#CC[C@H]([N-]S(=O)(=O)c1cc(C(=O)OCC)c(Cl)cc1F)C(=O)[O-]	ZINC001588424594	983456047	/nfs/dbraw/zinc/45/60/47/983456047.db2.gz	XRYKYXXDRLSLHZ-NSHDSACASA-N	-2	1	377.777	1.411	20	30		GDEDML
C#CC[C@H]([N-]S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-])C(=O)[O-]	ZINC001588424665	983456502	/nfs/dbraw/zinc/45/65/02/983456502.db2.gz	YSVCZJNXBZLIAO-QMMMGPOBSA-N	-2	1	377.172	1.112	20	30		GDEDML
CS(=O)(=O)[N-]c1nc2c(s1)CN(C(=O)c1ccc(C#N)c([O-])c1)CC2	ZINC000412300132	531362366	/nfs/dbraw/zinc/36/23/66/531362366.db2.gz	BRPMKZIETKOHHF-UHFFFAOYSA-N	-2	1	378.435	1.290	20	30		GDEDML
N#Cc1[n-]c(NC(=O)Cc2cccc(OCC(F)(F)F)c2)nc1-c1nn[n-]n1	ZINC000822815477	607324396	/nfs/dbraw/zinc/32/43/96/607324396.db2.gz	RHKXBWXFJZHYJX-UHFFFAOYSA-N	-2	1	392.301	1.584	20	30		GDEDML
N#Cc1[n-]c(NC(=O)C2CCC(NC(=O)C3CCCC3)CC2)nc1-c1nn[n-]n1	ZINC000737705148	598285645	/nfs/dbraw/zinc/28/56/45/598285645.db2.gz	KYYJXJSGUHBJJV-UHFFFAOYSA-N	-2	1	397.443	1.265	20	30		GDEDML
N#C[C@@H](NC(=O)c1ccc(-n2[n-]c(CC(=O)[O-])cc2=O)cc1)C1CCCCC1	ZINC000833064572	601139885	/nfs/dbraw/zinc/13/98/85/601139885.db2.gz	LBSJGKORNDCLSQ-QGZVFWFLSA-N	-2	1	382.420	1.995	20	30		GDEDML
COC(=O)c1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C#N)cc1F	ZINC000831373143	604806704	/nfs/dbraw/zinc/80/67/04/604806704.db2.gz	CISREWQCLPBRMB-UHFFFAOYSA-N	-2	1	378.337	1.983	20	30		GDEDML
C=C(Cl)C[C@H](NC(=O)c1ccc(S(=O)(=O)[N-]C(C)(C)C)o1)C(=O)[O-]	ZINC000864183459	655891105	/nfs/dbraw/zinc/89/11/05/655891105.db2.gz	FOMUCZMAYIDMJG-VIFPVBQESA-N	-2	1	378.834	1.682	20	30		GDEDML
N#CC1(CC(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])CCCCC1	ZINC000851703723	969284498	/nfs/dbraw/zinc/28/44/98/969284498.db2.gz	XYSBKBOCPUQDGK-YPMHNXCESA-N	-2	1	389.374	1.973	20	30		GDEDML
N#Cc1ncn(-c2ccccc2[N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)n1	ZINC000516942999	974312115	/nfs/dbraw/zinc/31/21/15/974312115.db2.gz	NJWLBICGERIEHN-UHFFFAOYSA-N	-2	1	399.388	1.403	20	30		GDEDML
C=C(C)C[C@H]([N-]S(=O)(=O)c1cc(Cl)cc(C(=O)OC)c1F)C(=O)[O-]	ZINC001588555218	983633374	/nfs/dbraw/zinc/63/33/74/983633374.db2.gz	BKFXJGAJIIHVTE-JTQLQIEISA-N	-2	1	379.793	1.963	20	30		GDEDML
C=CCOC[C@@H](NC(=O)CCc1c(C)nc(-c2cccnc2)[n-]c1=O)C(=O)[O-]	ZINC001588853927	984387522	/nfs/dbraw/zinc/38/75/22/984387522.db2.gz	LSKGBBQPHRTKEK-OAHLLOKOSA-N	-2	1	386.408	1.257	20	30		GDEDML
C=CCOC[C@@H]([N-]S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1F)C(=O)OC	ZINC001588867009	984429424	/nfs/dbraw/zinc/42/94/24/984429424.db2.gz	SUTBAXXPNHLGEW-SNVBAGLBSA-N	-2	1	395.792	1.200	20	30		GDEDML
C[C@H](C#N)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1	ZINC001589335788	986214037	/nfs/dbraw/zinc/21/40/37/986214037.db2.gz	UEZSZECNGBBOAC-LLVKDONJSA-N	-2	1	394.430	1.871	20	30		GDEDML
N#Cc1cc(F)c(S(=O)(=O)[N-]CCCCC(=O)[O-])cc1Br	ZINC000583801479	531595985	/nfs/dbraw/zinc/59/59/85/531595985.db2.gz	KEAAZNUEVCCBOS-UHFFFAOYSA-N	-2	1	379.207	1.993	20	30		GDEDML
CNC(=O)C(C#N)=C([O-])c1ccc(Oc2cccc(F)c2-c2nn[n-]n2)cc1	ZINC000736868616	598414528	/nfs/dbraw/zinc/41/45/28/598414528.db2.gz	RNDIJCRTEGBGLP-LBPRGKRZSA-N	-2	1	380.339	1.867	20	30		GDEDML
O=C([O-])N[C@@H]1CCCCCC1=N[N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1	ZINC000834181397	606080441	/nfs/dbraw/zinc/08/04/41/606080441.db2.gz	GIGOCPHIZXXQFK-CYBMUJFWSA-N	-2	1	384.414	1.971	20	30		GDEDML
COc1ccc(CCCC(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)c(OC)c1	ZINC000826191811	607835692	/nfs/dbraw/zinc/83/56/92/607835692.db2.gz	QRIWLIGYBSHUGK-UHFFFAOYSA-N	-2	1	382.384	1.440	20	30		GDEDML
C=C(C)C[C@H]([N-]S(=O)(=O)c1cc(C(=O)OC)c(Cl)cc1F)C(=O)[O-]	ZINC001573323365	962771398	/nfs/dbraw/zinc/77/13/98/962771398.db2.gz	AHHOCOPOUBJSDO-NSHDSACASA-N	-2	1	379.793	1.963	20	30		GDEDML
N#CC1(CC(=O)N2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])CCCCC1	ZINC000851703714	969284484	/nfs/dbraw/zinc/28/44/84/969284484.db2.gz	XYSBKBOCPUQDGK-AAEUAGOBSA-N	-2	1	389.374	1.973	20	30		GDEDML
C=C(C)C[C@@H]([N-]S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1F)C(=O)OC	ZINC001588555821	983637451	/nfs/dbraw/zinc/63/74/51/983637451.db2.gz	UDZFMIUTPXEKGG-SNVBAGLBSA-N	-2	1	379.793	1.963	20	30		GDEDML
C=CCC1(O)CCN(C(=O)c2ccc(-n3[n-]c(CC(=O)[O-])cc3=O)cc2)CC1	ZINC001588769390	984133338	/nfs/dbraw/zinc/13/33/38/984133338.db2.gz	SYGPKARHHCFVJZ-UHFFFAOYSA-N	-2	1	385.420	1.336	20	30		GDEDML
COc1ccc(NC(=O)N2CCC(C#N)(C(=O)[O-])CC2)cc1[N-]S(C)(=O)=O	ZINC001599592194	993699921	/nfs/dbraw/zinc/69/99/21/993699921.db2.gz	UXXVNJSWIKVDSP-UHFFFAOYSA-N	-2	1	396.425	1.289	20	30		GDEDML
CC#CC[C@H]([N-]S(=O)(=O)c1cc(Br)cnc1Cl)C(=O)[O-]	ZINC000275004513	532252355	/nfs/dbraw/zinc/25/23/55/532252355.db2.gz	MHOMUHMWCWTUDP-QMMMGPOBSA-N	-2	1	381.635	1.642	20	30		GDEDML
CCN(CC)C(=O)c1ccc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1	ZINC000736528822	598258409	/nfs/dbraw/zinc/25/84/09/598258409.db2.gz	FDDCAJOOMCZFIW-UHFFFAOYSA-N	-2	1	379.384	1.196	20	30		GDEDML
Cc1oc(-c2ccsc2)nc1CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000737548630	598402195	/nfs/dbraw/zinc/40/21/95/598402195.db2.gz	PROSKNKPBZLXKN-UHFFFAOYSA-N	-2	1	381.381	1.668	20	30		GDEDML
CC(C)(C)OC(=O)N(CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)CC1CC1	ZINC000819928455	599313924	/nfs/dbraw/zinc/31/39/24/599313924.db2.gz	PTIJPICHYLFDMQ-UHFFFAOYSA-N	-2	1	387.404	1.047	20	30		GDEDML
C[C@@H]1CCC[C@](C#N)(NC(=O)c2ccc(-n3[n-]c(CC(=O)[O-])cc3=O)cc2)C1	ZINC000736772909	600258510	/nfs/dbraw/zinc/25/85/10/600258510.db2.gz	JOYXCPGXUNEAAW-XCLFUZPHSA-N	-2	1	382.420	1.995	20	30		GDEDML
CCN(Cc1nc(=O)c2c(CC(=O)[O-])c(C(=O)OC)sc2[n-]1)C[C@@H](C)C#N	ZINC000833654859	605044466	/nfs/dbraw/zinc/04/44/66/605044466.db2.gz	IYFVBBXAXZHZOW-VIFPVBQESA-N	-2	1	392.437	1.380	20	30		GDEDML
N#Cc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(-c3nnn[n-]3)s2)cc1Cl	ZINC000822832853	606179259	/nfs/dbraw/zinc/17/92/59/606179259.db2.gz	GOAQQMXIRRJNSD-UHFFFAOYSA-N	-2	1	394.825	1.572	20	30		GDEDML
N#Cc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(-c3nn[n-]n3)s2)cc1Cl	ZINC000822832853	606179262	/nfs/dbraw/zinc/17/92/62/606179262.db2.gz	GOAQQMXIRRJNSD-UHFFFAOYSA-N	-2	1	394.825	1.572	20	30		GDEDML
CC(C)(C)Oc1cccc(CCC(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)n1	ZINC000819949903	607018252	/nfs/dbraw/zinc/01/82/52/607018252.db2.gz	BODYPDNUKURINR-UHFFFAOYSA-N	-2	1	381.400	1.605	20	30		GDEDML
N#Cc1ccc(S(=O)(=O)[N-][C@H](Cc2cccc(Br)c2)C(=O)[O-])o1	ZINC000548768161	650563138	/nfs/dbraw/zinc/56/31/38/650563138.db2.gz	GTRPCLFXROMLLI-GFCCVEGCSA-N	-2	1	399.222	1.888	20	30		GDEDML
COc1cc(C#N)ccc1S(=O)(=O)[N-]c1ccccc1[N-]S(C)(=O)=O	ZINC000463528498	647561034	/nfs/dbraw/zinc/56/10/34/647561034.db2.gz	XHZKWLDYZPUYLA-UHFFFAOYSA-N	-2	1	381.435	1.739	20	30		GDEDML
C=CCCn1cc(C[N-]S(=O)(=O)c2cc(Cl)cc(C(=O)[O-])c2F)nn1	ZINC001588820098	984281470	/nfs/dbraw/zinc/28/14/70/984281470.db2.gz	QDSPKUCUGOZBIH-UHFFFAOYSA-N	-2	1	388.808	1.823	20	30		GDEDML
CCC[C@@H]([N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)C(=O)[O-]	ZINC000263452494	531144432	/nfs/dbraw/zinc/14/44/32/531144432.db2.gz	BBNCBKDHFNKIJU-SNVBAGLBSA-N	-2	1	379.207	1.991	20	30		GDEDML
C[C@@H](Oc1ccc(F)cc1Cl)C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000736176675	598839663	/nfs/dbraw/zinc/83/96/63/598839663.db2.gz	UNSJAGUSVSDGDO-ZCFIWIBFSA-N	-2	1	376.739	1.660	20	30		GDEDML
CC(C)(C)OC(=O)N1CCC[C@H]1CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000819933021	599313474	/nfs/dbraw/zinc/31/34/74/599313474.db2.gz	CGQUDSJWXKSCBK-VIFPVBQESA-N	-2	1	387.404	1.190	20	30		GDEDML
O=C([O-])N1CCOC[C@H]1[C@@H]1CCCC1=NN=C1[N-]S(=O)(=O)c2ccccc21	ZINC000834115766	605741514	/nfs/dbraw/zinc/74/15/14/605741514.db2.gz	FTGNBYDAKCATMK-RISCZKNCSA-N	-2	1	392.437	1.260	20	30		GDEDML
N#Cc1cc(F)c(S(=O)(=O)[N-]CCSCC(=O)[O-])cc1Br	ZINC000576996819	651700137	/nfs/dbraw/zinc/70/01/37/651700137.db2.gz	MATRIPSMQNTPEO-UHFFFAOYSA-N	-2	1	397.247	1.556	20	30		GDEDML
CC[C@H](C[N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)C(=O)[O-]	ZINC000844787496	655415283	/nfs/dbraw/zinc/41/52/83/655415283.db2.gz	UQCKOUVBJIPSGE-SSDOTTSWSA-N	-2	1	379.207	1.849	20	30		GDEDML
N#Cc1ccc(CCC(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])cc1	ZINC001594618427	956263339	/nfs/dbraw/zinc/26/33/39/956263339.db2.gz	OCRBMWBWPXLDFM-UKRRQHHQSA-N	-2	1	397.353	1.614	20	30		GDEDML
C[C@@H]([N-]S(=O)(=O)c1ccc(C#N)cc1C(=O)[O-])c1nc(C(F)(F)F)no1	ZINC001593334362	994910584	/nfs/dbraw/zinc/91/05/84/994910584.db2.gz	PLRMKZBLXWITAW-ZCFIWIBFSA-N	-2	1	390.299	1.698	20	30		GDEDML
Cc1ncsc1[C@@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)C(=O)[O-]	ZINC000527051979	531311663	/nfs/dbraw/zinc/31/16/63/531311663.db2.gz	UMYDXYSNWZHFSJ-LLVKDONJSA-N	-2	1	382.379	1.336	20	30		GDEDML
CC#CC[C@@H]([N-]S(=O)(=O)c1cc(Br)cnc1Cl)C(=O)[O-]	ZINC000275004511	532252035	/nfs/dbraw/zinc/25/20/35/532252035.db2.gz	MHOMUHMWCWTUDP-MRVPVSSYSA-N	-2	1	381.635	1.642	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2ccc(OC3CCOCC3)cc2)nc1-c1nn[n-]n1	ZINC000822814567	599314395	/nfs/dbraw/zinc/31/43/95/599314395.db2.gz	JKJAMCNPOVZKHH-UHFFFAOYSA-N	-2	1	380.368	1.272	20	30		GDEDML
O=C([O-])N1CCOC[C@@H]1[C@@H]1CCCC1=NN=C1[N-]S(=O)(=O)c2ccccc21	ZINC000834115764	605741504	/nfs/dbraw/zinc/74/15/04/605741504.db2.gz	FTGNBYDAKCATMK-BXUZGUMPSA-N	-2	1	392.437	1.260	20	30		GDEDML
C[C@H](CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)C(=O)c1ccc(Cl)cc1	ZINC000824385130	609267161	/nfs/dbraw/zinc/26/71/61/609267161.db2.gz	MKBBVKZBZDQTIZ-MRVPVSSYSA-N	-2	1	384.787	1.962	20	30		GDEDML
CC(C)(C)OC(=O)N1CCO[C@@](C(=O)[O-])(C(=O)N([O-])Cc2ccc(F)cc2)C1	ZINC001573451806	958877679	/nfs/dbraw/zinc/87/76/79/958877679.db2.gz	KLXXKGHXIHTISD-GOSISDBHSA-N	-2	1	398.387	1.634	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2ccn(-c3c(F)cccc3F)n2)nc1-c1nn[n-]n1	ZINC000822814500	606591575	/nfs/dbraw/zinc/59/15/75/606591575.db2.gz	GIFKCIRHOSXBBB-UHFFFAOYSA-N	-2	1	382.294	1.178	20	30		GDEDML
COc1ccc(COCCCC(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1	ZINC000826206557	608024578	/nfs/dbraw/zinc/02/45/78/608024578.db2.gz	ADVLRNWUDVGZPT-UHFFFAOYSA-N	-2	1	382.384	1.406	20	30		GDEDML
N#Cc1cc(Br)cc(S(=O)(=O)[N-]c2n[nH]cc2-c2nn[n-]n2)c1	ZINC000826383892	608307324	/nfs/dbraw/zinc/30/73/24/608307324.db2.gz	WKMPNBUCWZQEJR-UHFFFAOYSA-N	-2	1	395.202	1.025	20	30		GDEDML
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1-n1cnc(C#N)n1	ZINC000368170998	971549835	/nfs/dbraw/zinc/54/98/35/971549835.db2.gz	LLZNFXLXNWUZFL-UHFFFAOYSA-N	-2	1	383.389	1.946	20	30		GDEDML
O=C([O-])[C@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1CCOCC(F)(F)C(F)F	ZINC000852737490	955849773	/nfs/dbraw/zinc/84/97/73/955849773.db2.gz	SZFFBJYWFWZOBI-HTQZYQBOSA-N	-2	1	398.275	1.500	20	30		GDEDML
C=CC[C@H]1CCN1Cc1nc(=O)c2c(CC(=O)[O-])c(C(=O)OC)sc2[n-]1	ZINC001588772868	984145426	/nfs/dbraw/zinc/14/54/26/984145426.db2.gz	OSEJDDOGXHVDNG-VIFPVBQESA-N	-2	1	377.422	1.549	20	30		GDEDML
C=CCOC[C@@H]([N-]S(=O)(=O)c1cc(Br)cnc1Cl)C(=O)[O-]	ZINC001588866296	984424038	/nfs/dbraw/zinc/42/40/38/984424038.db2.gz	LRGHGIGIVBMLSB-MRVPVSSYSA-N	-2	1	399.650	1.432	20	30		GDEDML
CNC(=O)C(C#N)=C([O-])c1ccc(Oc2cccc(F)c2-c2nn[n-]n2)cc1	ZINC000736868615	598414847	/nfs/dbraw/zinc/41/48/47/598414847.db2.gz	RNDIJCRTEGBGLP-GFCCVEGCSA-N	-2	1	380.339	1.867	20	30		GDEDML
C[C@@H](Oc1ccccc1C(F)(F)F)C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000736188789	598423415	/nfs/dbraw/zinc/42/34/15/598423415.db2.gz	QCPPLTLUNRSEOE-SSDOTTSWSA-N	-2	1	392.301	1.886	20	30		GDEDML
C#CCOc1cccc([N-]S(=O)(=O)c2cc(C(=O)OC)ccc2C(=O)[O-])c1	ZINC000736089206	599838611	/nfs/dbraw/zinc/83/86/11/599838611.db2.gz	HRURDTKPHHALDA-UHFFFAOYSA-N	-2	1	389.385	1.984	20	30		GDEDML
C=CCn1c(=O)c2ccc(C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)[O-])cc2[n-]c1=S	ZINC000833380575	605023907	/nfs/dbraw/zinc/02/39/07/605023907.db2.gz	KFXBMAXEJPDXAU-AWEZNQCLSA-N	-2	1	399.432	1.020	20	30		GDEDML
N#Cc1[n-]c(NC(=O)CCc2cc3ccccc3[nH]c2=O)nc1-c1nn[n-]n1	ZINC000826382561	608530747	/nfs/dbraw/zinc/53/07/47/608530747.db2.gz	JXRGVDBCAPLDHN-UHFFFAOYSA-N	-2	1	375.352	1.287	20	30		GDEDML
C=C(Cl)C[C@@H](NC(=O)c1ccc(S(=O)(=O)[N-]C(C)(C)C)o1)C(=O)[O-]	ZINC000864183455	655891150	/nfs/dbraw/zinc/89/11/50/655891150.db2.gz	FOMUCZMAYIDMJG-SECBINFHSA-N	-2	1	378.834	1.682	20	30		GDEDML
CC(C)(C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)c1ccc2c(c1)OCCO2	ZINC001573788807	949213606	/nfs/dbraw/zinc/21/36/06/949213606.db2.gz	YOCISEFCNVZXKS-UHFFFAOYSA-N	-2	1	380.368	1.149	20	30		GDEDML
C#Cc1cccc(NC(=O)C[N-]S(=O)(=O)c2cc(F)cc(C(=O)[O-])c2F)c1	ZINC001588523678	983573150	/nfs/dbraw/zinc/57/31/50/983573150.db2.gz	SDUILSYKVJHMGB-UHFFFAOYSA-N	-2	1	394.355	1.561	20	30		GDEDML
C[C@@H](C(=O)[O-])C1([N-]S(=O)(=O)c2cc(Br)c(C#N)cc2F)CC1	ZINC000593275341	531825303	/nfs/dbraw/zinc/82/53/03/531825303.db2.gz	XNZRXSIPJZPWIX-ZETCQYMHSA-N	-2	1	391.218	1.991	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2cccc(OCC(F)(F)F)c2)nc1-c1nn[n-]n1	ZINC000822814776	607324204	/nfs/dbraw/zinc/32/42/04/607324204.db2.gz	JRUJLLLVPPCTDK-UHFFFAOYSA-N	-2	1	378.274	1.655	20	30		GDEDML
CC(C)(C)OC(=O)NC(C)(C)CCC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000735664154	599603637	/nfs/dbraw/zinc/60/36/37/599603637.db2.gz	FNNMKIIOXVIQIO-UHFFFAOYSA-N	-2	1	389.420	1.483	20	30		GDEDML
COC(=O)c1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(F)c(C#N)c2)c1	ZINC000737653769	599849996	/nfs/dbraw/zinc/84/99/96/599849996.db2.gz	JZMOBWBKNBUPGQ-UHFFFAOYSA-N	-2	1	378.337	1.983	20	30		GDEDML
O=C([O-])c1ccc(O)c(C=N[N-]S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)c1	ZINC000740154973	599906742	/nfs/dbraw/zinc/90/67/42/599906742.db2.gz	KGWIJPMRIHRLLY-UHFFFAOYSA-N	-2	1	379.350	1.452	20	30		GDEDML
Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)N(CC#N)CC(=O)[O-])c2)c1	ZINC000738735462	600405157	/nfs/dbraw/zinc/40/51/57/600405157.db2.gz	BSERIXGRBZMRCV-UHFFFAOYSA-N	-2	1	387.417	1.846	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2ccc(=O)n(-c3cccc(F)c3)c2)nc1-c1nn[n-]n1	ZINC000822814879	606286546	/nfs/dbraw/zinc/28/65/46/606286546.db2.gz	KJWCTSWCGYJAEH-UHFFFAOYSA-N	-2	1	391.326	1.004	20	30		GDEDML
Cn1cc(-c2nn[n-]n2)c([N-]S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)n1	ZINC000822622890	606711073	/nfs/dbraw/zinc/71/10/73/606711073.db2.gz	JQJPLJXYQBWSGY-UHFFFAOYSA-N	-2	1	398.330	1.291	20	30		GDEDML
Cc1ccc(-c2nc(C(=O)Nc3nc(-c4nn[n-]n4)c(C#N)[n-]3)cs2)n1C	ZINC000826273748	608011613	/nfs/dbraw/zinc/01/16/13/608011613.db2.gz	RZBHVGHYZHDSGZ-UHFFFAOYSA-N	-2	1	380.397	1.484	20	30		GDEDML
N#Cc1cc(F)c(S(=O)(=O)[N-][C@@H](C(=O)[O-])C2CCC2)cc1Br	ZINC000574695463	651561841	/nfs/dbraw/zinc/56/18/41/651561841.db2.gz	OQWWNUZULBEVDX-GFCCVEGCSA-N	-2	1	391.218	1.991	20	30		GDEDML
N#Cc1cc(F)c(S(=O)(=O)[N-]CC2(C(=O)[O-])CCC2)cc1Br	ZINC000579361569	651853578	/nfs/dbraw/zinc/85/35/78/651853578.db2.gz	YSZQYGKFEVSYAI-UHFFFAOYSA-N	-2	1	391.218	1.993	20	30		GDEDML
N#Cc1cc(F)c(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C2CC2)cc1Br	ZINC000844789271	655415430	/nfs/dbraw/zinc/41/54/30/655415430.db2.gz	JWAMHYJETXTIOW-NSHDSACASA-N	-2	1	391.218	1.991	20	30		GDEDML
C=CCCOCCCCC(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-]	ZINC001588460525	958476467	/nfs/dbraw/zinc/47/64/67/958476467.db2.gz	NCOVYZFLGMMZMN-OCCSQVGLSA-N	-2	1	394.390	1.872	20	30		GDEDML
Cc1c(C#N)cccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1	ZINC000822015031	607255025	/nfs/dbraw/zinc/25/50/25/607255025.db2.gz	BGIIZGZLIKQBHX-UHFFFAOYSA-N	-2	1	385.365	1.756	20	30		GDEDML
C=C1CCN(Cc2nc(=O)c3c(CC(=O)[O-])c(C(=O)OC)sc3[n-]2)CC1	ZINC000736096916	599856503	/nfs/dbraw/zinc/85/65/03/599856503.db2.gz	JRGATMFSKGOKJL-UHFFFAOYSA-N	-2	1	377.422	1.550	20	30		GDEDML
CC(=NNc1nc2[nH][n-]cc-2c(=O)n1)c1cnc2sc(C(=O)[O-])c(C)c2c1	ZINC000736127742	599886475	/nfs/dbraw/zinc/88/64/75/599886475.db2.gz	XNEMBIXYADSNAD-UHFFFAOYSA-N	-2	1	383.393	1.884	20	30		GDEDML
N#C[C@H](NC(=O)c1ccc(-n2[n-]c(CC(=O)[O-])cc2=O)cc1)C1CCCCC1	ZINC000833064566	601139918	/nfs/dbraw/zinc/13/99/18/601139918.db2.gz	LBSJGKORNDCLSQ-KRWDZBQOSA-N	-2	1	382.420	1.995	20	30		GDEDML
N#C[C@H](C(=O)COCCNC(=O)[O-])c1nc(=O)c2c3c(sc2[n-]1)CCCC3	ZINC000740304371	602676042	/nfs/dbraw/zinc/67/60/42/602676042.db2.gz	UGVBXHJILMEUPD-SNVBAGLBSA-N	-2	1	390.421	1.736	20	30		GDEDML
COc1ccc(CCNC(=O)C(C#N)=C([O-])c2ccc(-c3nn[n-]n3)s2)cc1	ZINC000821790176	606176657	/nfs/dbraw/zinc/17/66/57/606176657.db2.gz	ITWQRBHKAXUJAZ-ZDUSSCGKSA-N	-2	1	396.432	1.618	20	30		GDEDML
CC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2)cc1	ZINC000916108036	660185518	/nfs/dbraw/zinc/18/55/18/660185518.db2.gz	CPPIMWQNDGXTSR-UHFFFAOYSA-N	-2	1	379.419	1.184	20	30		GDEDML
CO[C@@H](C[N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)CC(=O)[O-]	ZINC000580836973	651942896	/nfs/dbraw/zinc/94/28/96/651942896.db2.gz	LNSKOKDJESMDLB-MRVPVSSYSA-N	-2	1	395.206	1.228	20	30		GDEDML
N#CCc1ccccc1CC(=O)N1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-]	ZINC001594611306	956213204	/nfs/dbraw/zinc/21/32/04/956213204.db2.gz	RHDSLPGTKWXUII-DZGCQCFKSA-N	-2	1	397.353	1.418	20	30		GDEDML
C=CCCOCCCCC(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-]	ZINC001588460526	958476178	/nfs/dbraw/zinc/47/61/78/958476178.db2.gz	NCOVYZFLGMMZMN-TZMCWYRMSA-N	-2	1	394.390	1.872	20	30		GDEDML
CS(=O)(=O)c1cc([N-]S(=O)(=O)c2cccc(C#N)c2)cc(C(=O)[O-])c1	ZINC000476399901	531311397	/nfs/dbraw/zinc/31/13/97/531311397.db2.gz	UMQZYVUVKPXMQA-UHFFFAOYSA-N	-2	1	380.403	1.461	20	30		GDEDML
N#Cc1cc(F)c(S(=O)(=O)[N-][C@H]2C[C@H](C(=O)[O-])C2)cc1Br	ZINC000593271936	531825395	/nfs/dbraw/zinc/82/53/95/531825395.db2.gz	ZQYFPAXVMUEPJM-FKQCQYRASA-N	-2	1	377.191	1.601	20	30		GDEDML
CC#CC[C@H]([N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])C(=O)[O-]	ZINC000275057786	532258878	/nfs/dbraw/zinc/25/88/78/532258878.db2.gz	UFFKFLOHZTWMFU-VIFPVBQESA-N	-2	1	391.199	1.502	20	30		GDEDML
CC(C)(C)OC(=O)N1CCC[C@@H]1CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000819933020	599313989	/nfs/dbraw/zinc/31/39/89/599313989.db2.gz	CGQUDSJWXKSCBK-SECBINFHSA-N	-2	1	387.404	1.190	20	30		GDEDML
N#CCCn1ccc(NC(=O)c2ccc(-n3[n-]c(CC(=O)[O-])cc3=O)cc2)n1	ZINC000739076352	600396751	/nfs/dbraw/zinc/39/67/51/600396751.db2.gz	VFSABCPIOQHAEA-UHFFFAOYSA-N	-2	1	380.364	1.155	20	30		GDEDML
Cc1cc(C#N)ccc1S(=O)(=O)[N-]c1ccc(CC(=O)NCC(=O)[O-])cc1	ZINC000738320973	600693534	/nfs/dbraw/zinc/69/35/34/600693534.db2.gz	USKWVSMFYBJWAJ-UHFFFAOYSA-N	-2	1	387.417	1.411	20	30		GDEDML
N#CC(C(=O)Nc1ccc2c(c1)OCCO2)=C([O-])c1ccc(CNC(=O)[O-])o1	ZINC000831064318	604224671	/nfs/dbraw/zinc/22/46/71/604224671.db2.gz	FLJXTNVFIIHIAU-LBPRGKRZSA-N	-2	1	385.332	1.780	20	30		GDEDML
C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2ncc(-c3nn[n-]n3)s2)c1	ZINC000819751594	607025618	/nfs/dbraw/zinc/02/56/18/607025618.db2.gz	XLHRDRUIXVKDLR-UHFFFAOYSA-N	-2	1	391.438	1.040	20	30		GDEDML
Cc1nn(-c2ccccc2)c(C)c1CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000826332438	608116310	/nfs/dbraw/zinc/11/63/10/608116310.db2.gz	ULWJHGCJQRWMIR-UHFFFAOYSA-N	-2	1	388.395	1.445	20	30		GDEDML
N#Cc1[n-]c(NC(=O)c2ccnc(OC3CCCCC3)c2)nc1-c1nn[n-]n1	ZINC000826382620	608279041	/nfs/dbraw/zinc/27/90/41/608279041.db2.gz	NJHDTRSFSSEKJA-UHFFFAOYSA-N	-2	1	379.384	1.820	20	30		GDEDML
CSc1nc(C)c(CCC(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)c(=O)[n-]1	ZINC000771079151	654529659	/nfs/dbraw/zinc/52/96/59/654529659.db2.gz	VOWGQXVSWIHLAU-UHFFFAOYSA-N	-2	1	384.483	1.285	20	30		GDEDML
C[C@@H](CC[N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F)C(=O)[O-]	ZINC000844785181	655415058	/nfs/dbraw/zinc/41/50/58/655415058.db2.gz	JVCSRBWHYLALHR-ZETCQYMHSA-N	-2	1	379.207	1.849	20	30		GDEDML