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)NCC[N-]S(=O)(=O)c1ccc(Cl)cc1F	ZINC001602686168	971286048	/nfs/dbraw/zinc/28/60/48/971286048.db2.gz	SUKYEFWULZIQQI-UHFFFAOYSA-N	-2	3	391.808	0.487	20	30		GCEDHL
C=CCCn1cc(C[N-]S(=O)(=O)c2c(F)cc(-c3nn[n-]n3)cc2F)nn1	ZINC001573341544	947534491	/nfs/dbraw/zinc/53/44/91/947534491.db2.gz	NSKXVGJJBFAOAV-UHFFFAOYSA-N	-2	3	396.383	0.791	20	30		GCEDHL
COc1ccc(CCNC(=O)C(C#N)=C([O-])c2c[nH]c(-c3nnn[n-]3)c2)cc1	ZINC000826192580	947589652	/nfs/dbraw/zinc/58/96/52/947589652.db2.gz	SWQDPXBSWZJVED-AWEZNQCLSA-N	-2	3	379.380	0.885	20	30		GCEDHL
COc1ccc(CCNC(=O)C(C#N)=C([O-])c2c[nH]c(-c3nn[n-]n3)c2)cc1	ZINC000826192580	947589660	/nfs/dbraw/zinc/58/96/60/947589660.db2.gz	SWQDPXBSWZJVED-AWEZNQCLSA-N	-2	3	379.380	0.885	20	30		GCEDHL
N#CC1(CS(=O)(=O)[N-]C(=O)COc2cccc(-c3nnn[n-]3)c2)CCCC1	ZINC000826380376	948176558	/nfs/dbraw/zinc/17/65/58/948176558.db2.gz	YERWEGBGRBWBNU-UHFFFAOYSA-N	-2	3	390.425	0.775	20	30		GCEDHL
N#CC1(CS(=O)(=O)[N-]C(=O)COc2cccc(-c3nn[n-]n3)c2)CCCC1	ZINC000826380376	948176565	/nfs/dbraw/zinc/17/65/65/948176565.db2.gz	YERWEGBGRBWBNU-UHFFFAOYSA-N	-2	3	390.425	0.775	20	30		GCEDHL
CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(-c3nnn[n-]3)c(C#N)c2)cn1	ZINC001571235462	953213136	/nfs/dbraw/zinc/21/31/36/953213136.db2.gz	FVVZBXDVLOFNEW-UHFFFAOYSA-N	-2	3	384.381	0.757	20	30		GCEDHL
CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(-c3nn[n-]n3)c(C#N)c2)cn1	ZINC001571235462	953213137	/nfs/dbraw/zinc/21/31/37/953213137.db2.gz	FVVZBXDVLOFNEW-UHFFFAOYSA-N	-2	3	384.381	0.757	20	30		GCEDHL
CC(C)C[C@H](CNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)CC(=O)[O-]	ZINC000846120648	955685284	/nfs/dbraw/zinc/68/52/84/955685284.db2.gz	CJBMDWAAGCFIKV-LBPRGKRZSA-N	-2	3	381.454	0.978	20	30		GCEDHL
C#CCN1CCC(C(=O)N2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])CC1	ZINC001573327834	958492984	/nfs/dbraw/zinc/49/29/84/958492984.db2.gz	WQPZXKLECQCQGT-QWHCGFSZSA-N	-2	3	389.374	0.454	20	30		GCEDHL
C[C@H](CC(=O)N1[C@H](C)CC[C@@H]1C(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001588988675	962786261	/nfs/dbraw/zinc/78/62/61/962786261.db2.gz	BIBBWUPDLOMYED-NQBHXWOUSA-N	-2	3	379.438	0.968	20	30		GCEDHL
CC[C@]1(C(=O)[O-])CCCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1	ZINC001603600397	973838210	/nfs/dbraw/zinc/83/82/10/973838210.db2.gz	JPFGQDIRADVEPN-KRWDZBQOSA-N	-2	3	379.438	0.829	20	30		GCEDHL
O=C([O-])[C@@H]1[C@@H]2CCC[C@H]2CN1C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000823340028	978931675	/nfs/dbraw/zinc/93/16/75/978931675.db2.gz	WYDUUPRFWLRQTI-RWSFTLGLSA-N	-2	3	377.422	0.437	20	30		GCEDHL
O=C([O-])CC1(CNC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CCOCC1	ZINC000856984517	979618041	/nfs/dbraw/zinc/61/80/41/979618041.db2.gz	MULYGVAMRJXZCA-UHFFFAOYSA-N	-2	3	395.437	0.113	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)OCC(=O)C2(C(=O)[O-])CC2)ccc1F	ZINC001588847849	984367110	/nfs/dbraw/zinc/36/71/10/984367110.db2.gz	OCBNJNDNJYKJCQ-UHFFFAOYSA-N	-2	3	385.369	0.881	20	30		GCEDHL
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCS(=O)(=O)C[C@H]1CC(=O)[O-]	ZINC001599940759	985451746	/nfs/dbraw/zinc/45/17/46/985451746.db2.gz	QYUHFRJZNIUTLW-GFCCVEGCSA-N	-2	3	395.437	0.309	20	30		GCEDHL
CN(C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)[C@H](COC1CCC1)C(=O)[O-]	ZINC001598024295	990229650	/nfs/dbraw/zinc/22/96/50/990229650.db2.gz	BZYZXEDDSLFWGD-CYBMUJFWSA-N	-2	3	395.437	0.206	20	30		GCEDHL
CN(C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)[C@@H](COC1CCC1)C(=O)[O-]	ZINC001598024299	990229885	/nfs/dbraw/zinc/22/98/85/990229885.db2.gz	BZYZXEDDSLFWGD-ZDUSSCGKSA-N	-2	3	395.437	0.206	20	30		GCEDHL
CC(C)(NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)c1nocc1C(=O)[O-]	ZINC001590844934	990717763	/nfs/dbraw/zinc/71/77/63/990717763.db2.gz	RNNMWOQQQKPKGS-UHFFFAOYSA-N	-2	3	392.393	0.463	20	30		GCEDHL
Cc1[nH]nc([N-]S(=O)(=O)CCCS(=O)(=O)[N-]C2(C(F)F)CC2)c1C#N	ZINC000349539384	530901299	/nfs/dbraw/zinc/90/12/99/530901299.db2.gz	WMWSEOXOBDLUPX-UHFFFAOYSA-N	-2	3	397.429	0.439	20	30		GCEDHL
C=CCOC[C@H](NS(=O)(=O)c1ccc([N-]S(C)(=O)=O)c(F)c1)C(=O)[O-]	ZINC000517367425	530960450	/nfs/dbraw/zinc/96/04/50/530960450.db2.gz	YFCNLBWRJMAOGA-LBPRGKRZSA-N	-2	3	396.418	0.131	20	30		GCEDHL
C=CCN(CC(=O)[O-])S(=O)(=O)c1ccc([N-]S(=O)(=O)CC)c(F)c1	ZINC000275066796	531008380	/nfs/dbraw/zinc/00/83/80/531008380.db2.gz	AEZPHKZHKJWAAL-UHFFFAOYSA-N	-2	3	380.419	0.849	20	30		GCEDHL
Cc1ccc(C#N)cc1S(=O)(=O)[N-]C(=O)COc1ccccc1-c1nnn[n-]1	ZINC000737307077	598978450	/nfs/dbraw/zinc/97/84/50/598978450.db2.gz	VLSJYIPQXNTTBK-UHFFFAOYSA-N	-2	3	398.404	0.931	20	30		GCEDHL
Cc1ccc(C#N)cc1S(=O)(=O)[N-]C(=O)COc1ccccc1-c1nn[n-]n1	ZINC000737307077	598978451	/nfs/dbraw/zinc/97/84/51/598978451.db2.gz	VLSJYIPQXNTTBK-UHFFFAOYSA-N	-2	3	398.404	0.931	20	30		GCEDHL
COc1ccc(CCNC(=O)C(C#N)=C([O-])c2ccc(-c3nnn[n-]3)nc2)cc1	ZINC000737088614	599152197	/nfs/dbraw/zinc/15/21/97/599152197.db2.gz	NKJFEJQNSZZFAF-HNNXBMFYSA-N	-2	3	391.391	0.952	20	30		GCEDHL
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000728154984	597175255	/nfs/dbraw/zinc/17/52/55/597175255.db2.gz	UJRXKNWAWAVMEF-CQSZACIVSA-N	-2	3	387.417	0.537	20	30		GCEDHL
C=CCOCC(=O)[N-]S(=O)(=O)c1ccc(-c2nnn[n-]2)cc1C(F)(F)F	ZINC000735437360	598331355	/nfs/dbraw/zinc/33/13/55/598331355.db2.gz	FRBNQOVMQLTXRM-UHFFFAOYSA-N	-2	3	391.331	0.893	20	30		GCEDHL
C=CCOCC(=O)[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)cc1C(F)(F)F	ZINC000735437360	598331357	/nfs/dbraw/zinc/33/13/57/598331357.db2.gz	FRBNQOVMQLTXRM-UHFFFAOYSA-N	-2	3	391.331	0.893	20	30		GCEDHL
N#CCOc1ccc(CC(=O)[N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)cc2)cc1	ZINC000737696654	598734923	/nfs/dbraw/zinc/73/49/23/598734923.db2.gz	TZQAMIVYYNIVKB-UHFFFAOYSA-N	-2	3	398.404	0.817	20	30		GCEDHL
N#CCOc1ccc(CC(=O)[N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)cc2)cc1	ZINC000737696654	598734924	/nfs/dbraw/zinc/73/49/24/598734924.db2.gz	TZQAMIVYYNIVKB-UHFFFAOYSA-N	-2	3	398.404	0.817	20	30		GCEDHL
O=C([O-])c1coc(C(=O)COC(=O)CN=C2[N-]S(=O)(=O)c3ccccc32)c1	ZINC000739309137	600136093	/nfs/dbraw/zinc/13/60/93/600136093.db2.gz	NZYQPMFGHFXSRV-UHFFFAOYSA-N	-2	3	392.345	0.442	20	30		GCEDHL
COCCN(CCC(=O)[O-])C(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000831724880	600884906	/nfs/dbraw/zinc/88/49/06/600884906.db2.gz	FMZRHBDFQOGKAJ-GFCCVEGCSA-N	-2	3	397.453	0.453	20	30		GCEDHL
COCCN(CC(=O)[O-])C(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000769464197	600884962	/nfs/dbraw/zinc/88/49/62/600884962.db2.gz	IPYYCFGWXFRWLD-LLVKDONJSA-N	-2	3	383.426	0.063	20	30		GCEDHL
COC[C@](C)(NC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-]	ZINC000831602165	601694328	/nfs/dbraw/zinc/69/43/28/601694328.db2.gz	CILJGKHFVWBNFN-QFYYESIMSA-N	-2	3	383.426	0.110	20	30		GCEDHL
CC(C)[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC[C@](F)(C(=O)[O-])C1	ZINC000827092065	601714771	/nfs/dbraw/zinc/71/47/71/601714771.db2.gz	NTSRIZGPOIIBMU-SUMWQHHRSA-N	-2	3	397.428	0.775	20	30		GCEDHL
C[C@H](CC(=O)N1CCO[C@H](CC(=O)[O-])C1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827226345	601739702	/nfs/dbraw/zinc/73/97/02/601739702.db2.gz	KLYUEAGOAFTFRO-VXGBXAGGSA-N	-2	3	395.437	0.206	20	30		GCEDHL
CC(C)[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	ZINC000828385270	601757327	/nfs/dbraw/zinc/75/73/27/601757327.db2.gz	HRZPGJLEZNPAEU-KYOSRNDESA-N	-2	3	393.465	0.929	20	30		GCEDHL
CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NC1CN(C(=O)[O-])C1	ZINC000829296787	604775865	/nfs/dbraw/zinc/77/58/65/604775865.db2.gz	YOQCLCYPCJIGIB-ZDUSSCGKSA-N	-2	3	394.453	0.762	20	30		GCEDHL
C[C@@H]1CC(=NC(=O)CCc2[nH]c(=O)n(-c3ccc(-c4nnn[n-]4)cc3)c2[O-])NO1	ZINC000824883090	608208838	/nfs/dbraw/zinc/20/88/38/608208838.db2.gz	FMVWNUSVGCRMLJ-SKDRFNHKSA-N	-2	3	398.383	0.310	20	30		GCEDHL
C=CCOc1cccnc1C(=O)[N-]S(=O)(=O)c1ccc(-c2nnn[n-]2)cc1	ZINC000823932141	608472593	/nfs/dbraw/zinc/47/25/93/608472593.db2.gz	PTDFYKDUGIKWGY-UHFFFAOYSA-N	-2	3	386.393	0.945	20	30		GCEDHL
C=CCOc1cccnc1C(=O)[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)cc1	ZINC000823932141	608472595	/nfs/dbraw/zinc/47/25/95/608472595.db2.gz	PTDFYKDUGIKWGY-UHFFFAOYSA-N	-2	3	386.393	0.945	20	30		GCEDHL
CCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000732603804	639811532	/nfs/dbraw/zinc/81/15/32/639811532.db2.gz	FDDMZIGWEOGSLX-LBPRGKRZSA-N	-2	3	387.483	0.606	20	30		GCEDHL
CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)CC	ZINC000732607338	639812069	/nfs/dbraw/zinc/81/20/69/639812069.db2.gz	XOCKSCVSFHSDFH-LBPRGKRZSA-N	-2	3	387.483	0.750	20	30		GCEDHL
O=C([O-])[C@H](CC(F)(F)F)NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000823339503	642025480	/nfs/dbraw/zinc/02/54/80/642025480.db2.gz	SCXIFMUCHNUOOZ-QMMMGPOBSA-N	-2	3	379.316	0.247	20	30		GCEDHL
N#CCCCS(=O)(=O)[N-]C(=O)CSCc1ccc(-c2nnn[n-]2)cc1	ZINC000826381520	642057555	/nfs/dbraw/zinc/05/75/55/642057555.db2.gz	OWHYBENUXFXLPO-UHFFFAOYSA-N	-2	3	380.455	0.850	20	30		GCEDHL
N#CCCCS(=O)(=O)[N-]C(=O)CSCc1ccc(-c2nn[n-]n2)cc1	ZINC000826381520	642057558	/nfs/dbraw/zinc/05/75/58/642057558.db2.gz	OWHYBENUXFXLPO-UHFFFAOYSA-N	-2	3	380.455	0.850	20	30		GCEDHL
C#CCN(CC(=O)[O-])S(=O)(=O)c1ccc([N-]S(=O)(=O)CC)cc1OC	ZINC000849219029	642625360	/nfs/dbraw/zinc/62/53/60/642625360.db2.gz	GEDPMGCVSUJYMB-UHFFFAOYSA-N	-2	3	390.439	0.165	20	30		GCEDHL
C[C@H](CC(=O)Nc1nc(C#N)c(C#N)[n-]1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000743302363	1201816006	/nfs/dbraw/zinc/81/60/06/1201816006.db2.gz	FNHCIKKZVUNXPL-SECBINFHSA-N	-2	3	383.393	0.609	20	30		GCEDHL
O=C(CN=C1[N-]S(=O)(=O)c2ccccc21)Nc1ccc(-n2nn[n-]c2=O)cc1	ZINC000793949035	1205510192	/nfs/dbraw/zinc/51/01/92/1205510192.db2.gz	HOOMNVBSKDOHBZ-UHFFFAOYSA-N	-2	3	399.392	0.045	20	30		GCEDHL
CCCC[C@H](N=C1[N-]S(=O)(=O)c2ccccc21)C(=O)NCc1n[nH]c(=O)[n-]1	ZINC000748009296	1205707174	/nfs/dbraw/zinc/70/71/74/1205707174.db2.gz	DAYNUYQJLKEAKW-NSHDSACASA-N	-2	3	392.441	0.424	20	30		GCEDHL
[NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)c1[n-]c(=O)ccc1Cl	ZINC001184816784	1205914016	/nfs/dbraw/zinc/91/40/16/1205914016.db2.gz	OVYGANHKQAIURE-VIFPVBQESA-N	-2	3	385.766	0.023	20	30		GCEDHL
C=CCn1cnc2c1ncnc2[N-]S(=O)(=O)c1ccc(-c2nnn[n-]2)cc1	ZINC001185568690	1205924477	/nfs/dbraw/zinc/92/44/77/1205924477.db2.gz	WXKRIBBHEIZAEJ-UHFFFAOYSA-N	-2	3	383.397	0.993	20	30		GCEDHL
C=CCn1cnc2c1ncnc2[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)cc1	ZINC001185568690	1205924478	/nfs/dbraw/zinc/92/44/78/1205924478.db2.gz	WXKRIBBHEIZAEJ-UHFFFAOYSA-N	-2	3	383.397	0.993	20	30		GCEDHL
N#Cc1n[nH]cc1NC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21	ZINC001185542646	1205924537	/nfs/dbraw/zinc/92/45/37/1205924537.db2.gz	VQLPWDSACSJLHR-RXMQYKEDSA-N	-2	3	382.288	0.813	20	30		GCEDHL
N#Cc1nc[nH]c1NC(=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21	ZINC001185540647	1205924676	/nfs/dbraw/zinc/92/46/76/1205924676.db2.gz	CPXMEOOVWLEIIM-YFKPBYRVSA-N	-2	3	382.288	0.813	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2cnn(CC(=O)[O-])c2)ccc1F	ZINC001602722936	971391225	/nfs/dbraw/zinc/39/12/25/971391225.db2.gz	AYZACWHTAVRVOR-UHFFFAOYSA-N	-2	3	382.373	0.823	20	30		GCEDHL
C[C@@H](CC(=O)N(CC(=O)[O-])C1CCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000848454876	955744965	/nfs/dbraw/zinc/74/49/65/955744965.db2.gz	CBTWBWXGFLKEAZ-NSHDSACASA-N	-2	3	379.438	0.969	20	30		GCEDHL
C#CC[C@H](NC(=O)[C@H](CCCC)/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-]	ZINC001588398156	983411366	/nfs/dbraw/zinc/41/13/66/983411366.db2.gz	DVPQMDWUMQELAT-KBPBESRZSA-N	-2	3	391.449	0.877	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCC[C@@H](O)[C@@H]2C(=O)[O-])ccc1F	ZINC001588847799	984366303	/nfs/dbraw/zinc/36/63/03/984366303.db2.gz	LMJPMEOINQQYLE-TZMCWYRMSA-N	-2	3	386.401	0.340	20	30		GCEDHL
C=CCOC[C@@H]([N-]S(=O)(=O)N=[S@](=O)(c1ccccc1)N(C)C)C(=O)[O-]	ZINC001588866031	984421781	/nfs/dbraw/zinc/42/17/81/984421781.db2.gz	HHJUUARJEPIWAK-YEBMWUKDSA-N	-2	3	391.471	0.480	20	30		GCEDHL
C=CCOC[C@@H]([N-]S(=O)(=O)c1cc(C(=O)OCC)ccc1F)C(=O)[O-]	ZINC001588866248	984423478	/nfs/dbraw/zinc/42/34/78/984423478.db2.gz	KKJRQLLWJBDSDN-GFCCVEGCSA-N	-2	3	375.374	0.937	20	30		GCEDHL
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCS(=O)(=O)C[C@@H]1CC(=O)[O-]	ZINC001599940760	985451792	/nfs/dbraw/zinc/45/17/92/985451792.db2.gz	QYUHFRJZNIUTLW-LBPRGKRZSA-N	-2	3	395.437	0.309	20	30		GCEDHL
CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCC[C@H](O)C(=O)[O-]	ZINC001591184897	991989857	/nfs/dbraw/zinc/98/98/57/991989857.db2.gz	YNFKKSPMXGIXQA-OLZOCXBDSA-N	-2	3	397.453	0.092	20	30		GCEDHL
CC(F)(F)C[N-]S(=O)(=O)CCCS(=O)(=O)[N-]c1cc(C#N)ccn1	ZINC000518216122	530834693	/nfs/dbraw/zinc/83/46/93/530834693.db2.gz	GRDBGKOLTANJSJ-UHFFFAOYSA-N	-2	3	382.414	0.660	20	30		GCEDHL
CC#CC[C@H]([N-]S(=O)(=O)c1cc(C(=O)OC)sc1C(=O)OC)C(=O)[O-]	ZINC000275029906	531008492	/nfs/dbraw/zinc/00/84/92/531008492.db2.gz	PVSJSFUPAPHDLH-QMMMGPOBSA-N	-2	3	389.407	0.466	20	30		GCEDHL
Cc1ccc(-c2nnn[n-]2)cc1S(=O)(=O)[N-]C(=O)COc1ccccc1C#N	ZINC000737298401	598978015	/nfs/dbraw/zinc/97/80/15/598978015.db2.gz	JMVPIAOZKXYRBS-UHFFFAOYSA-N	-2	3	398.404	0.931	20	30		GCEDHL
Cc1ccc(-c2nn[n-]n2)cc1S(=O)(=O)[N-]C(=O)COc1ccccc1C#N	ZINC000737298401	598978017	/nfs/dbraw/zinc/97/80/17/598978017.db2.gz	JMVPIAOZKXYRBS-UHFFFAOYSA-N	-2	3	398.404	0.931	20	30		GCEDHL
COCCN(CC(=O)[O-])C(=O)[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(C)C	ZINC000739825103	596969100	/nfs/dbraw/zinc/96/91/00/596969100.db2.gz	NOLRFARZBIDTIW-HNNXBMFYSA-N	-2	3	397.453	0.309	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2ccn(CC(=O)[O-])n2)ccc1F	ZINC000736106327	599735301	/nfs/dbraw/zinc/73/53/01/599735301.db2.gz	ZVTWVCXHPFPZOQ-UHFFFAOYSA-N	-2	3	382.373	0.823	20	30		GCEDHL
CC(C)[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCO[C@@H](C(=O)[O-])C1	ZINC000736507776	599945046	/nfs/dbraw/zinc/94/50/46/599945046.db2.gz	WZEPYGVWFNTKPB-OCCSQVGLSA-N	-2	3	395.437	0.062	20	30		GCEDHL
O=C([O-])CN(C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)c1cccc(F)c1	ZINC000833244705	601145199	/nfs/dbraw/zinc/14/51/99/601145199.db2.gz	AHKXULQSTALHGF-UHFFFAOYSA-N	-2	3	391.380	0.982	20	30		GCEDHL
C[C@H](CC(=O)N1C[C@H](C)[C@@H](C(=O)[O-])C1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827218080	601757691	/nfs/dbraw/zinc/75/76/91/601757691.db2.gz	MOKIFFQFMWVPEM-LOWVWBTDSA-N	-2	3	379.438	0.683	20	30		GCEDHL
C[C@H](CC(=O)N1CCC[C@@H]1CC(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827226662	604589854	/nfs/dbraw/zinc/58/98/54/604589854.db2.gz	ORFIHDOHPMVQTD-VXGBXAGGSA-N	-2	3	379.438	0.969	20	30		GCEDHL
N#CCN1CCC([N-]S(=O)(=O)c2c(F)cc(-c3nn[n-]n3)cc2F)CC1	ZINC000822811357	606890953	/nfs/dbraw/zinc/89/09/53/606890953.db2.gz	XRWCBWXBWPYJOI-UHFFFAOYSA-N	-2	3	383.384	0.411	20	30		GCEDHL
C[C@H]1CC(=NC(=O)CCc2[nH]c(=O)n(-c3ccc(-c4nnn[n-]4)cc3)c2[O-])NO1	ZINC000824883082	608208804	/nfs/dbraw/zinc/20/88/04/608208804.db2.gz	FMVWNUSVGCRMLJ-CABZTGNLSA-N	-2	3	398.383	0.310	20	30		GCEDHL
C=CCNC(=O)C(C#N)=C([O-])c1cc(C)n(-c2cccc(-c3nnn[n-]3)c2)n1	ZINC000823919524	609140730	/nfs/dbraw/zinc/14/07/30/609140730.db2.gz	KFZHZYRBHOACJJ-AWEZNQCLSA-N	-2	3	376.380	0.986	20	30		GCEDHL
C=CCNC(=O)C(C#N)=C([O-])c1cc(C)n(-c2cccc(-c3nn[n-]n3)c2)n1	ZINC000823919524	609140732	/nfs/dbraw/zinc/14/07/32/609140732.db2.gz	KFZHZYRBHOACJJ-AWEZNQCLSA-N	-2	3	376.380	0.986	20	30		GCEDHL
O=C([O-])Cc1csc(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)n1	ZINC000766813004	640705216	/nfs/dbraw/zinc/70/52/16/640705216.db2.gz	DRKCDZMMZKBPIW-UHFFFAOYSA-N	-2	3	380.407	0.447	20	30		GCEDHL
CCC(=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc([O-])c(F)c1	ZINC000771896729	1202168970	/nfs/dbraw/zinc/16/89/70/1202168970.db2.gz	HXDLWCRIYQIDNL-UHFFFAOYSA-N	-2	3	384.389	0.021	20	30		GCEDHL
CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]C(=O)c2cccc(C#N)n2)cc1F	ZINC000810635784	1205640883	/nfs/dbraw/zinc/64/08/83/1205640883.db2.gz	QXQPIEGVCWLQII-UHFFFAOYSA-N	-2	3	398.397	0.583	20	30		GCEDHL
N#C[C@@H]1CN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)CCO1	ZINC001185548007	1205924982	/nfs/dbraw/zinc/92/49/82/1205924982.db2.gz	MQPFXZLHEMFHAL-HTQZYQBOSA-N	-2	3	386.316	0.331	20	30		GCEDHL
CN(CC(=O)Nc1cnc(C#N)c(C(F)(F)F)c1)C(N)=NP(=O)([O-])[O-]	ZINC001185655017	1205926863	/nfs/dbraw/zinc/92/68/63/1205926863.db2.gz	ZCNOYCSISZATGI-UHFFFAOYSA-N	-2	3	380.223	0.459	20	30		GCEDHL
C=C(Cl)C[C@H]([N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)o1)C(=O)OCC	ZINC001573294440	946988692	/nfs/dbraw/zinc/98/86/92/946988692.db2.gz	BJCDQHOZBPVNFN-QMMMGPOBSA-N	-2	3	375.794	0.812	20	30		GCEDHL
COc1ccc(CCNC(=O)C(C#N)=C([O-])c2c[nH]c(-c3nnn[n-]3)c2)cc1	ZINC000826192581	947589453	/nfs/dbraw/zinc/58/94/53/947589453.db2.gz	SWQDPXBSWZJVED-CQSZACIVSA-N	-2	3	379.380	0.885	20	30		GCEDHL
COc1ccc(CCNC(=O)C(C#N)=C([O-])c2c[nH]c(-c3nn[n-]n3)c2)cc1	ZINC000826192581	947589464	/nfs/dbraw/zinc/58/94/64/947589464.db2.gz	SWQDPXBSWZJVED-CQSZACIVSA-N	-2	3	379.380	0.885	20	30		GCEDHL
N#Cc1c(-c2nnn[n-]2)ncn1CC(=O)[N-]C(=O)c1ccc(OC(F)F)cc1	ZINC000826383296	948182400	/nfs/dbraw/zinc/18/24/00/948182400.db2.gz	TVRDPGLKMQCISI-UHFFFAOYSA-N	-2	3	388.294	0.493	20	30		GCEDHL
C#CCN1CCC(C(=O)N2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])CC1	ZINC001573327835	958492596	/nfs/dbraw/zinc/49/25/96/958492596.db2.gz	WQPZXKLECQCQGT-STQMWFEESA-N	-2	3	389.374	0.454	20	30		GCEDHL
C#CCN1CCC(C(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])CC1	ZINC001573327832	958492759	/nfs/dbraw/zinc/49/27/59/958492759.db2.gz	WQPZXKLECQCQGT-OLZOCXBDSA-N	-2	3	389.374	0.454	20	30		GCEDHL
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H]1CCCCN(CC(=O)[O-])C1=O	ZINC001594247861	959596222	/nfs/dbraw/zinc/59/62/22/959596222.db2.gz	OTBTVRXQUJGNEX-OAHLLOKOSA-N	-2	3	388.424	0.790	20	30		GCEDHL
C=C(C)C[C@H](NS(=O)(=O)c1ccc([N-]S(C)(=O)=O)c(F)c1)C(=O)[O-]	ZINC001573324469	962785816	/nfs/dbraw/zinc/78/58/16/962785816.db2.gz	UISVVKJBXRIFKH-LBPRGKRZSA-N	-2	3	380.419	0.895	20	30		GCEDHL
C[C@H](CC(=O)N1CCC[C@]1(C)C(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001588989766	962802063	/nfs/dbraw/zinc/80/20/63/962802063.db2.gz	XSDJIYGUIXLSDP-PIGZYNQJSA-N	-2	3	379.438	0.969	20	30		GCEDHL
CC[C@@]1(C(=O)[O-])CCCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1	ZINC001603600399	973838098	/nfs/dbraw/zinc/83/80/98/973838098.db2.gz	JPFGQDIRADVEPN-QGZVFWFLSA-N	-2	3	379.438	0.829	20	30		GCEDHL
C[C@H](NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)c1ncc(C(=O)[O-])s1	ZINC001593031156	980307483	/nfs/dbraw/zinc/30/74/83/980307483.db2.gz	SFBHLELBMNCIRT-QMMMGPOBSA-N	-2	3	394.434	0.757	20	30		GCEDHL
C#CC[C@@H](CO)[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Br)cc1F	ZINC001588395755	983406294	/nfs/dbraw/zinc/40/62/94/983406294.db2.gz	SWCXARQRXKBZJG-ZETCQYMHSA-N	-2	3	380.191	0.949	20	30		GCEDHL
C#CC[C@H]([N-]S(=O)(=O)c1c(C)nn2cc(Br)cnc12)C(=O)[O-]	ZINC001588423580	983453172	/nfs/dbraw/zinc/45/31/72/983453172.db2.gz	LGOJTEMBNGPCSN-VIFPVBQESA-N	-2	3	387.215	0.555	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2C[C@H](O)C[C@H](C(=O)[O-])C2)ccc1F	ZINC001588847532	984364663	/nfs/dbraw/zinc/36/46/63/984364663.db2.gz	CCZOOIFBDLLSOV-NWDGAFQWSA-N	-2	3	386.401	0.198	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCC[C@H](O)[C@@H]2C(=O)[O-])ccc1F	ZINC001588847796	984366422	/nfs/dbraw/zinc/36/64/22/984366422.db2.gz	LMJPMEOINQQYLE-GXTWGEPZSA-N	-2	3	386.401	0.340	20	30		GCEDHL
COCC[C@H](NC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-]	ZINC001599215998	997583939	/nfs/dbraw/zinc/58/39/39/997583939.db2.gz	VZEXQYHSMLYXFJ-JQWIXIFHSA-N	-2	3	383.426	0.110	20	30		GCEDHL
C=CCOC[C@H](NC(=O)NCc1ccc(S(=O)(=O)[N-]C)s1)C(=O)[O-]	ZINC000569419376	530233910	/nfs/dbraw/zinc/23/39/10/530233910.db2.gz	JKIOFUGANIHHQT-JTQLQIEISA-N	-2	3	377.444	0.111	20	30		GCEDHL
C=CCC[C@@H]([N-]S(=O)(=O)c1ccccc1S(=O)(=O)N(C)C)C(=O)[O-]	ZINC000682895833	531175933	/nfs/dbraw/zinc/17/59/33/531175933.db2.gz	DTCJHSSFSAQKRT-LLVKDONJSA-N	-2	3	376.456	0.635	20	30		GCEDHL
N#Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)c(Cl)c2)cn1	ZINC000737710609	599153898	/nfs/dbraw/zinc/15/38/98/599153898.db2.gz	AZOQJZKTLPBYEX-UHFFFAOYSA-N	-2	3	389.784	0.905	20	30		GCEDHL
N#Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)c(Cl)c2)cn1	ZINC000737710609	599153901	/nfs/dbraw/zinc/15/39/01/599153901.db2.gz	AZOQJZKTLPBYEX-UHFFFAOYSA-N	-2	3	389.784	0.905	20	30		GCEDHL
CC(C)[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC[C@H](C(=O)[O-])C1	ZINC000817977481	597497185	/nfs/dbraw/zinc/49/71/85/597497185.db2.gz	AXLXUWUFAWTZGP-FZMZJTMJSA-N	-2	3	379.438	0.683	20	30		GCEDHL
CC(C)[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC[C@@H](C(=O)[O-])C1	ZINC000817977482	597497197	/nfs/dbraw/zinc/49/71/97/597497197.db2.gz	AXLXUWUFAWTZGP-RISCZKNCSA-N	-2	3	379.438	0.683	20	30		GCEDHL
C[C@@H](NC(=O)c1[nH]nc2ccccc21)C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000736116875	598604231	/nfs/dbraw/zinc/60/42/31/598604231.db2.gz	OWDYVHIPYPHKEM-SSDOTTSWSA-N	-2	3	391.355	0.095	20	30		GCEDHL
N#Cc1[n-]c(NC(=O)C[C@H]2CN(Cc3ccccc3)CCO2)nc1-c1nn[n-]n1	ZINC000822815725	599315602	/nfs/dbraw/zinc/31/56/02/599315602.db2.gz	YZQRWGYIBSYLAD-ZDUSSCGKSA-N	-2	3	393.411	0.691	20	30		GCEDHL
O=[N+]([O-])c1ccc(CS(=O)(=O)[N-]N=Cc2ccc(-c3nnn[n-]3)o2)cc1	ZINC000823639722	599339104	/nfs/dbraw/zinc/33/91/04/599339104.db2.gz	GCLZDTRWZGGSHD-UHFFFAOYSA-N	-2	3	377.342	0.821	20	30		GCEDHL
O=C([O-])c1ccc2c(c1)CN(C(=O)C/N=C1/[N-]S(=O)(=O)c3ccccc31)C2	ZINC000740188727	600045209	/nfs/dbraw/zinc/04/52/09/600045209.db2.gz	HXYQHBYSLDGOLJ-UHFFFAOYSA-N	-2	3	385.401	0.966	20	30		GCEDHL
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(CCN1CCOCC1)CC(=O)[O-]	ZINC000738228815	600171185	/nfs/dbraw/zinc/17/11/85/600171185.db2.gz	BISHFSWYNYJQNN-UHFFFAOYSA-N	-2	3	390.440	0.454	20	30		GCEDHL
C[C@H](CC(=O)Nc1cnn(CC(=O)[O-])c1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827240744	600865540	/nfs/dbraw/zinc/86/55/40/600865540.db2.gz	NGOREKYDBSALHJ-SNVBAGLBSA-N	-2	3	391.409	0.424	20	30		GCEDHL
C[C@@H](CC(=O)NC1CCN(C(=O)[O-])CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827235215	600869067	/nfs/dbraw/zinc/86/90/67/600869067.db2.gz	PRJQOVNBESVHKR-NSHDSACASA-N	-2	3	394.453	0.762	20	30		GCEDHL
C[C@H](CC(=O)N1CCO[C@@H](CC(=O)[O-])C1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827226343	601739856	/nfs/dbraw/zinc/73/98/56/601739856.db2.gz	KLYUEAGOAFTFRO-NEPJUHHUSA-N	-2	3	395.437	0.206	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCC(O)(C(=O)[O-])CC2)ccc1F	ZINC000268932471	604753527	/nfs/dbraw/zinc/75/35/27/604753527.db2.gz	AMXIPLCDUGKFHU-UHFFFAOYSA-N	-2	3	386.401	0.342	20	30		GCEDHL
C[C@]1(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CCCC[C@@H]1C(=O)[O-]	ZINC000762221156	604968273	/nfs/dbraw/zinc/96/82/73/604968273.db2.gz	LECXKYANBFWLAD-PXAZEXFGSA-N	-2	3	379.438	0.875	20	30		GCEDHL
N#Cc1[n-]c(NC(=O)c2nn(-c3ccc(F)cc3)cc2[O-])nc1-c1nn[n-]n1	ZINC000822815736	606584280	/nfs/dbraw/zinc/58/42/80/606584280.db2.gz	ZKVXHMHWQODEIC-UHFFFAOYSA-N	-3	3	380.303	0.744	20	30		GCEDHL
N#CCN1CCC(C[N-]S(=O)(=O)c2c(F)cc(-c3nn[n-]n3)cc2F)CC1	ZINC000822811059	607230230	/nfs/dbraw/zinc/23/02/30/607230230.db2.gz	RYHIDOSXHFOOQL-UHFFFAOYSA-N	-2	3	397.411	0.659	20	30		GCEDHL
Cc1cc(C([O-])=C(C#N)C(=O)NC2CC2)nn1-c1cccc(-c2nnn[n-]2)c1	ZINC000826257021	609141415	/nfs/dbraw/zinc/14/14/15/609141415.db2.gz	KHWAMSGPZHKQKH-AWEZNQCLSA-N	-2	3	376.380	0.962	20	30		GCEDHL
Cc1cc(C([O-])=C(C#N)C(=O)NC2CC2)nn1-c1cccc(-c2nn[n-]n2)c1	ZINC000826257021	609141417	/nfs/dbraw/zinc/14/14/17/609141417.db2.gz	KHWAMSGPZHKQKH-AWEZNQCLSA-N	-2	3	376.380	0.962	20	30		GCEDHL
CCCCS(=O)(=O)[N-]C(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000744009765	640261893	/nfs/dbraw/zinc/26/18/93/640261893.db2.gz	VBZJMYWRLXKSKJ-NSHDSACASA-N	-2	3	387.483	0.750	20	30		GCEDHL
CC(C)CS(=O)(=O)[N-]C(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000744086717	640262310	/nfs/dbraw/zinc/26/23/10/640262310.db2.gz	XUZBPCKQSBQQRS-NSHDSACASA-N	-2	3	387.483	0.606	20	30		GCEDHL
C[C@H](CC(=O)[N-]S(=O)(=O)CCCF)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000747137273	640304597	/nfs/dbraw/zinc/30/45/97/640304597.db2.gz	BAPKGZGGNRENAM-SNVBAGLBSA-N	-2	3	391.446	0.309	20	30		GCEDHL
N#Cc1ncn(CC[N-]S(=O)(=O)c2cc(C(=O)[O-])oc2Br)n1	ZINC000794840591	641498786	/nfs/dbraw/zinc/49/87/86/641498786.db2.gz	JFTGCKQAQDTZGO-UHFFFAOYSA-N	-2	3	390.175	0.182	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2C[C@@H](C)O[C@@H](C(=O)[O-])C2)ccc1F	ZINC000271985894	1197560146	/nfs/dbraw/zinc/56/01/46/1197560146.db2.gz	XXUNWIDVBANPHU-ZWNOBZJWSA-N	-2	3	386.401	0.604	20	30		GCEDHL
C[C@H](CC(=O)C(C#N)=C([O-])c1nccn1C)N=C1[N-]S(=O)(=O)c2ccccc21	ZINC000770876562	1202117173	/nfs/dbraw/zinc/11/71/73/1202117173.db2.gz	NMUZDNBMIQDSQG-YPMHNXCESA-N	-2	3	399.432	0.829	20	30		GCEDHL
Cc1cnn(C)c1S(=O)(=O)[N-]C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000813986390	1205685014	/nfs/dbraw/zinc/68/50/14/1205685014.db2.gz	JWKWDIFMHLURJX-UHFFFAOYSA-N	-2	3	377.426	0.755	20	30		GCEDHL
Cn1cc(NC(=O)[C@@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)c(C#N)n1	ZINC001185541228	1205924743	/nfs/dbraw/zinc/92/47/43/1205924743.db2.gz	HHYJHAIVEBFGKQ-ZCFIWIBFSA-N	-2	3	396.315	0.824	20	30		GCEDHL
N#C[C@H]1CN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)CCO1	ZINC001185548010	1205924821	/nfs/dbraw/zinc/92/48/21/1205924821.db2.gz	MQPFXZLHEMFHAL-YUMQZZPRSA-N	-2	3	386.316	0.331	20	30		GCEDHL
C[C@H](Oc1ccc(-c2nn[n-]n2)cc1)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	ZINC000824737581	946918148	/nfs/dbraw/zinc/91/81/48/946918148.db2.gz	IKYCHVVLYSMLGB-JTQLQIEISA-N	-2	3	378.414	0.630	20	30		GCEDHL
Cc1sc2ncc(C(=O)Nc3nc(C#N)c(-c4nn[n-]n4)[n-]3)c(=O)n2c1C	ZINC000826350064	948095541	/nfs/dbraw/zinc/09/55/41/948095541.db2.gz	GSKGZDIJTHKBMH-UHFFFAOYSA-N	-2	3	382.369	0.400	20	30		GCEDHL
C[C@H](c1cccc(-c2nnn[n-]2)c1)N(C)C(=O)Cn1cc(C#N)c(=O)[n-]c1=O	ZINC001575503860	949054673	/nfs/dbraw/zinc/05/46/73/949054673.db2.gz	MRDYRHHRNOGZPN-SNVBAGLBSA-N	-2	3	380.368	0.220	20	30		GCEDHL
C[C@H](c1cccc(-c2nn[n-]n2)c1)N(C)C(=O)Cn1cc(C#N)c(=O)[n-]c1=O	ZINC001575503860	949054696	/nfs/dbraw/zinc/05/46/96/949054696.db2.gz	MRDYRHHRNOGZPN-SNVBAGLBSA-N	-2	3	380.368	0.220	20	30		GCEDHL
O=C([O-])[C@@H]1CN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C[C@H]1C1CC1	ZINC000846135070	955697365	/nfs/dbraw/zinc/69/73/65/955697365.db2.gz	ADNYEFLOMLECIB-QWHCGFSZSA-N	-2	3	377.422	0.294	20	30		GCEDHL
C[C@@H](CC(=O)N1[C@H](C)CC[C@@H]1C(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001588988674	962785483	/nfs/dbraw/zinc/78/54/83/962785483.db2.gz	BIBBWUPDLOMYED-DMDPSCGWSA-N	-2	3	379.438	0.968	20	30		GCEDHL
C[C@H](CC(=O)N1CCC[C@@]1(C)C(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001588989765	962802344	/nfs/dbraw/zinc/80/23/44/962802344.db2.gz	XSDJIYGUIXLSDP-DIFFPNOSSA-N	-2	3	379.438	0.969	20	30		GCEDHL
C[C@@H](CC(=O)N[C@H]1CCC[C@H]1C(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001588994053	962824650	/nfs/dbraw/zinc/82/46/50/962824650.db2.gz	LQFDXJFGUDFDRO-LOWVWBTDSA-N	-2	3	379.438	0.873	20	30		GCEDHL
C[C@H](CC(=O)N[C@]1(C(=O)[O-])CCSC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001592246545	977475747	/nfs/dbraw/zinc/47/57/47/977475747.db2.gz	UTEFMZVWTAHJRQ-QLJPJBMISA-N	-2	3	397.478	0.580	20	30		GCEDHL
O=C([O-])[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000823340027	978931735	/nfs/dbraw/zinc/93/17/35/978931735.db2.gz	WYDUUPRFWLRQTI-HFAKWTLXSA-N	-2	3	377.422	0.437	20	30		GCEDHL
CC[C@](COC)(NC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-]	ZINC001595187257	979840627	/nfs/dbraw/zinc/84/06/27/979840627.db2.gz	KGBYTGHFKMRBAA-PIGZYNQJSA-N	-2	3	397.453	0.500	20	30		GCEDHL
CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O	ZINC001591184213	991986679	/nfs/dbraw/zinc/98/66/79/991986679.db2.gz	RPLBNRMYFHUFGF-QKCSRTOESA-N	-2	3	397.453	0.090	20	30		GCEDHL
CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O	ZINC001591184212	991986937	/nfs/dbraw/zinc/98/69/37/991986937.db2.gz	RPLBNRMYFHUFGF-OSMZGAPFSA-N	-2	3	397.453	0.090	20	30		GCEDHL
CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCC[C@H](O)C(=O)[O-]	ZINC001591184898	991989993	/nfs/dbraw/zinc/98/99/93/991989993.db2.gz	YNFKKSPMXGIXQA-STQMWFEESA-N	-2	3	397.453	0.092	20	30		GCEDHL
C=CCNC(=O)C[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)CCC)cc1F	ZINC000451372494	530578398	/nfs/dbraw/zinc/57/83/98/530578398.db2.gz	GOBLLUWXQWGAGA-UHFFFAOYSA-N	-2	3	393.462	0.558	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)NCCSCC(=O)[O-])ccc1F	ZINC000268909927	531005050	/nfs/dbraw/zinc/00/50/50/531005050.db2.gz	UDGCPCIQJDBNFF-UHFFFAOYSA-N	-2	3	376.431	0.838	20	30		GCEDHL
C=CC[C@@H](NS(=O)(=O)c1ccc([N-]S(=O)(=O)CC)cc1OC)C(=O)[O-]	ZINC000274923996	531008350	/nfs/dbraw/zinc/00/83/50/531008350.db2.gz	NMQPATURXASCOA-LLVKDONJSA-N	-2	3	392.455	0.764	20	30		GCEDHL
C=CC[C@H]([N-]S(=O)(=O)c1ccccc1S(=O)(=O)N1CCCC1)C(=O)[O-]	ZINC000681557879	531166674	/nfs/dbraw/zinc/16/66/74/531166674.db2.gz	JQIWPKIMDPVWCO-LBPRGKRZSA-N	-2	3	388.467	0.779	20	30		GCEDHL
O=C([O-])[C@H](Cc1ccccc1)NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000728154982	599805271	/nfs/dbraw/zinc/80/52/71/599805271.db2.gz	UJRXKNWAWAVMEF-AWEZNQCLSA-N	-2	3	387.417	0.537	20	30		GCEDHL
O=C([O-])[C@H]1CN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)c2ccccc21	ZINC000739601946	600219650	/nfs/dbraw/zinc/21/96/50/600219650.db2.gz	OORVDIXVDKAFTG-ZDUSSCGKSA-N	-2	3	385.401	0.940	20	30		GCEDHL
C[C@H](CC(=O)N[C@H]1CCCN(C(=O)[O-])C1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827234641	600872803	/nfs/dbraw/zinc/87/28/03/600872803.db2.gz	HTEDJMOXTPMTFC-NEPJUHHUSA-N	-2	3	394.453	0.762	20	30		GCEDHL
CC(C)[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC[C@@](F)(C(=O)[O-])C1	ZINC000827092064	601714725	/nfs/dbraw/zinc/71/47/25/601714725.db2.gz	NTSRIZGPOIIBMU-GUYCJALGSA-N	-2	3	397.428	0.775	20	30		GCEDHL
CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OCCNC(=O)[O-]	ZINC000736428964	602217724	/nfs/dbraw/zinc/21/77/24/602217724.db2.gz	XXCICRCOUFIWAZ-GFCCVEGCSA-N	-2	3	383.426	0.951	20	30		GCEDHL
C[C@@H](CC(=O)N1CCN(C(=O)[O-])CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000824589399	603269498	/nfs/dbraw/zinc/26/94/98/603269498.db2.gz	CRSSSAVVMDYPOP-NSHDSACASA-N	-2	3	380.426	0.326	20	30		GCEDHL
C[C@H](CC(=O)N1CCN(C(=O)[O-])CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000824589398	603269649	/nfs/dbraw/zinc/26/96/49/603269649.db2.gz	CRSSSAVVMDYPOP-LLVKDONJSA-N	-2	3	380.426	0.326	20	30		GCEDHL
CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NC1CN(C(=O)[O-])C1	ZINC000826806357	604949273	/nfs/dbraw/zinc/94/92/73/604949273.db2.gz	DJHORELJWXHALK-CYBMUJFWSA-N	-2	3	394.453	0.618	20	30		GCEDHL
CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)CC	ZINC000732607337	639812086	/nfs/dbraw/zinc/81/20/86/639812086.db2.gz	XOCKSCVSFHSDFH-GFCCVEGCSA-N	-2	3	387.483	0.750	20	30		GCEDHL
C[C@@H](CC(=O)[N-]S(=O)(=O)CCCF)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000747137272	640304700	/nfs/dbraw/zinc/30/47/00/640304700.db2.gz	BAPKGZGGNRENAM-JTQLQIEISA-N	-2	3	391.446	0.309	20	30		GCEDHL
C[C@H](CC(=O)[N-]S(=O)(=O)C1(C)CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000806032312	641480331	/nfs/dbraw/zinc/48/03/31/641480331.db2.gz	PTOUSXRZXXOKPK-SNVBAGLBSA-N	-2	3	385.467	0.502	20	30		GCEDHL
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)[N-]S(=O)(=O)c1cnc2n1CCC2	ZINC000789786332	1205447309	/nfs/dbraw/zinc/44/73/09/1205447309.db2.gz	CFUWYEUJBNMMDP-UHFFFAOYSA-N	-2	3	389.437	0.856	20	30		GCEDHL
Cc1c(S(=O)(=O)[N-]C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)cnn1C	ZINC000813953639	1205683769	/nfs/dbraw/zinc/68/37/69/1205683769.db2.gz	ZAQWEVBZDZPCHT-UHFFFAOYSA-N	-2	3	377.426	0.755	20	30		GCEDHL
C=C[C@@H]1C[C@]1(Nc1ccc(-c2nnn[n-]2)nc1)C(=O)[N-]S(=O)(=O)C1CC1	ZINC001170747756	1205691658	/nfs/dbraw/zinc/69/16/58/1205691658.db2.gz	WNOZADGKGWKXEK-RFAUZJTJSA-N	-2	3	375.414	0.227	20	30		GCEDHL
C=C[C@@H]1C[C@]1(Nc1ccc(-c2nn[n-]n2)nc1)C(=O)[N-]S(=O)(=O)C1CC1	ZINC001170747756	1205691660	/nfs/dbraw/zinc/69/16/60/1205691660.db2.gz	WNOZADGKGWKXEK-RFAUZJTJSA-N	-2	3	375.414	0.227	20	30		GCEDHL
N#Cc1cnc(NC(=O)[C@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)cn1	ZINC001185541280	1205924682	/nfs/dbraw/zinc/92/46/82/1205924682.db2.gz	IJWABDOTXDTTAY-ZETCQYMHSA-N	-2	3	394.299	0.880	20	30		GCEDHL
CC(C)(Oc1ccc(-c2nn[n-]n2)cc1)C(=O)[N-]S(=O)(=O)CCCC#N	ZINC000824171522	946607270	/nfs/dbraw/zinc/60/72/70/946607270.db2.gz	AXGSMGGURUWWAE-UHFFFAOYSA-N	-2	3	378.414	0.774	20	30		GCEDHL
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1c1ccc(-c2nn[n-]n2)cc1	ZINC000826381269	948177770	/nfs/dbraw/zinc/17/77/70/948177770.db2.gz	FDFKLAHTZBWJCV-AWEZNQCLSA-N	-2	3	389.441	0.585	20	30		GCEDHL
C#CCN(CC(=O)[O-])C(=O)[C@@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001588397268	958054336	/nfs/dbraw/zinc/05/43/36/958054336.db2.gz	BRYKKKLIOYMRSP-CQSZACIVSA-N	-2	3	391.449	0.686	20	30		GCEDHL
C[C@H](CC(=O)N[C@@]1(CC(=O)[O-])CCOC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001592245390	977470377	/nfs/dbraw/zinc/47/03/77/977470377.db2.gz	DJHOCEXOYVNGEC-PIGZYNQJSA-N	-2	3	395.437	0.254	20	30		GCEDHL
O=C([O-])c1ccc(CCNC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1	ZINC000746356114	978682652	/nfs/dbraw/zinc/68/26/52/978682652.db2.gz	BTFLZVOAWMPZLF-UHFFFAOYSA-N	-2	3	387.417	0.782	20	30		GCEDHL
COC[C@H](NC(=O)[C@@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-]	ZINC000823338661	978930178	/nfs/dbraw/zinc/93/01/78/978930178.db2.gz	HNRFSYCZAGCBOJ-OLZOCXBDSA-N	-2	3	397.453	0.356	20	30		GCEDHL
C#CCN1CCC[C@H](NC(=O)c2ccc(-n3[n-]c(CC(=O)[O-])cc3=O)cc2)C1	ZINC001588476919	983513484	/nfs/dbraw/zinc/51/34/84/983513484.db2.gz	SDCBKDNFFJEWBK-HNNXBMFYSA-N	-2	3	382.420	0.620	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCSC[C@H]2C(=O)[O-])ccc1F	ZINC001588847929	984367474	/nfs/dbraw/zinc/36/74/74/984367474.db2.gz	TZGKKFWBWQIKCB-LBPRGKRZSA-N	-2	3	388.442	0.932	20	30		GCEDHL
C=CCOC[C@H](NC(=O)c1c[n-]c2cc(OC)cc(OC)c2c1=O)C(=O)[O-]	ZINC001588859220	984403914	/nfs/dbraw/zinc/40/39/14/984403914.db2.gz	DHVYEFGHCYZLBS-ZDUSSCGKSA-N	-2	3	376.365	0.931	20	30		GCEDHL
C[C@@H]1C[C@H](C(=O)N([O-])CCCN2C(=O)c3ccccc3C2=O)O[C@H]1C(=O)[O-]	ZINC001599871778	989360560	/nfs/dbraw/zinc/36/05/60/989360560.db2.gz	DOOXVJWEZNGWDV-LERXQTSPSA-N	-2	3	376.365	0.769	20	30		GCEDHL
CC(C)(C)[N-]S(=O)(=O)c1ccc(C(=O)[N-]c2n[n-]c(S(C)(=O)=O)n2)o1	ZINC000064347894	530787399	/nfs/dbraw/zinc/78/73/99/530787399.db2.gz	ARXAEAFKQOHJKO-UHFFFAOYSA-N	-3	3	391.431	0.514	20	30		GCEDHL
CC(C)(C)NS(=O)(=O)c1ccc(C(=O)[N-]c2n[n-]c(S(C)(=O)=O)n2)o1	ZINC000064347894	530787408	/nfs/dbraw/zinc/78/74/08/530787408.db2.gz	ARXAEAFKQOHJKO-UHFFFAOYSA-N	-2	3	391.431	0.514	20	30		GCEDHL
COC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F)C(=O)[O-]	ZINC000297183406	530813667	/nfs/dbraw/zinc/81/36/67/530813667.db2.gz	LHZRGDOTDQELRC-SECBINFHSA-N	-2	3	380.300	0.872	20	30		GCEDHL
C=CC[C@H](NS(=O)(=O)c1ccc([N-]S(=O)(=O)CC)cc1OC)C(=O)[O-]	ZINC000274923997	531008441	/nfs/dbraw/zinc/00/84/41/531008441.db2.gz	NMQPATURXASCOA-NSHDSACASA-N	-2	3	392.455	0.764	20	30		GCEDHL
CC#CC[C@H]([N-]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl)C(=O)[O-]	ZINC000274934499	531008475	/nfs/dbraw/zinc/00/84/75/531008475.db2.gz	CYDSXLFUHMRDRA-NSHDSACASA-N	-2	3	379.843	0.888	20	30		GCEDHL
Cc1ccc(-c2nnn[n-]2)cc1S(=O)(=O)[N-]C(=O)COc1ccc(C#N)cc1	ZINC000737297952	598974895	/nfs/dbraw/zinc/97/48/95/598974895.db2.gz	HEVWGOCMAPJMQA-UHFFFAOYSA-N	-2	3	398.404	0.931	20	30		GCEDHL
Cc1ccc(-c2nn[n-]n2)cc1S(=O)(=O)[N-]C(=O)COc1ccc(C#N)cc1	ZINC000737297952	598974896	/nfs/dbraw/zinc/97/48/96/598974896.db2.gz	HEVWGOCMAPJMQA-UHFFFAOYSA-N	-2	3	398.404	0.931	20	30		GCEDHL
CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NC[C@H](C)C(=O)[O-]	ZINC000736428151	599780483	/nfs/dbraw/zinc/78/04/83/599780483.db2.gz	UQZFXSVXZOJALM-AAEUAGOBSA-N	-2	3	381.454	0.977	20	30		GCEDHL
O=C([O-])[C@@H]1CN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)c2ccccc21	ZINC000739601943	600219501	/nfs/dbraw/zinc/21/95/01/600219501.db2.gz	OORVDIXVDKAFTG-CYBMUJFWSA-N	-2	3	385.401	0.940	20	30		GCEDHL
C[C@H](CC(=O)N[C@](C)(C(=O)[O-])C1CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827226518	600890067	/nfs/dbraw/zinc/89/00/67/600890067.db2.gz	NSECZQJAJJFXJN-QGHHPUGFSA-N	-2	3	379.438	0.873	20	30		GCEDHL
O=C([O-])[C@H](CNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)c1ccccc1	ZINC000738467228	601074608	/nfs/dbraw/zinc/07/46/08/601074608.db2.gz	VOUXURIPQLFRLR-CQSZACIVSA-N	-2	3	387.417	0.710	20	30		GCEDHL
COC[C@](C)(NC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-]	ZINC000831602164	601694284	/nfs/dbraw/zinc/69/42/84/601694284.db2.gz	CILJGKHFVWBNFN-HWPZZCPQSA-N	-2	3	383.426	0.110	20	30		GCEDHL
C[C@H](CC(=O)N1CC[C@](F)(C(=O)[O-])C1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827226530	601714250	/nfs/dbraw/zinc/71/42/50/601714250.db2.gz	NYPUMJKIRKAGKW-QLJPJBMISA-N	-2	3	383.401	0.529	20	30		GCEDHL
C[C@H](CC(=O)N1C[C@H](C)[C@H](C(=O)[O-])C1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827218079	601757520	/nfs/dbraw/zinc/75/75/20/601757520.db2.gz	MOKIFFQFMWVPEM-DMDPSCGWSA-N	-2	3	379.438	0.683	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N(C)[C@@H](COCC)C(=O)[O-])ccc1F	ZINC000825691915	604731448	/nfs/dbraw/zinc/73/14/48/604731448.db2.gz	DEFPLZDGUTVLAS-ZDUSSCGKSA-N	-2	3	388.417	0.852	20	30		GCEDHL
CN(C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)C1(C(=O)[O-])CCCCC1	ZINC000833686495	604869400	/nfs/dbraw/zinc/86/94/00/604869400.db2.gz	XNVIDXSJMJQDQO-UHFFFAOYSA-N	-2	3	379.438	0.971	20	30		GCEDHL
Cc1nnc(NN=Cc2cn(C)nc2-c2ccc(-c3nnn[n-]3)cc2)[n-]c1=O	ZINC000826336624	609304680	/nfs/dbraw/zinc/30/46/80/609304680.db2.gz	GPGZOMIAGBFJBW-UHFFFAOYSA-N	-2	3	377.372	0.912	20	30		GCEDHL
Cc1nnc(NN=Cc2cn(C)nc2-c2ccc(-c3nn[n-]n3)cc2)[n-]c1=O	ZINC000826336624	609304681	/nfs/dbraw/zinc/30/46/81/609304681.db2.gz	GPGZOMIAGBFJBW-UHFFFAOYSA-N	-2	3	377.372	0.912	20	30		GCEDHL
N#CCNC(=O)C[N-]S(=O)(=O)c1sc(C(=O)[O-])cc1Br	ZINC000794838930	641498738	/nfs/dbraw/zinc/49/87/38/641498738.db2.gz	NCNSXWGZUAXZPK-UHFFFAOYSA-N	-2	3	382.217	0.127	20	30		GCEDHL
CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]C(=O)c2ccc(C#N)o2)cc1F	ZINC000796978103	641553513	/nfs/dbraw/zinc/55/35/13/641553513.db2.gz	XFILSLVREVZAIL-UHFFFAOYSA-N	-2	3	387.370	0.781	20	30		GCEDHL
C=CCS(=O)(=O)CC[N-]S(=O)(=O)c1c(F)cc(-c2nn[n-]n2)cc1F	ZINC000823931837	642031911	/nfs/dbraw/zinc/03/19/11/642031911.db2.gz	HCXWWDYJENGCQY-UHFFFAOYSA-N	-2	3	393.397	0.024	20	30		GCEDHL
C#CCN(CC(=O)[O-])S(=O)(=O)c1ccc([N-]S(=O)(=O)CCC)c(F)c1	ZINC000849218976	642625344	/nfs/dbraw/zinc/62/53/44/642625344.db2.gz	DFZJQNCIVLMHIZ-UHFFFAOYSA-N	-2	3	392.430	0.686	20	30		GCEDHL
C[C@H](CC(=O)[N-]S(=O)(=O)CC(F)F)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000851360932	642718512	/nfs/dbraw/zinc/71/85/12/642718512.db2.gz	JBSFDUXOBPRTDT-MRVPVSSYSA-N	-2	3	395.409	0.215	20	30		GCEDHL
O=C([O-])CN(Cc1ccccc1)C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000766939796	1201962314	/nfs/dbraw/zinc/96/23/14/1201962314.db2.gz	WBAQVNCXZHXJDY-UHFFFAOYSA-N	-2	3	387.417	0.839	20	30		GCEDHL
C=CCS(=O)(=O)[N-]C(=O)[C@@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000772721307	1205425108	/nfs/dbraw/zinc/42/51/08/1205425108.db2.gz	LLVHBHCOVHTYHT-CYBMUJFWSA-N	-2	3	399.494	0.772	20	30		GCEDHL
[NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)c1[n-]c(=O)ccc1Cl	ZINC001184816783	1205914001	/nfs/dbraw/zinc/91/40/01/1205914001.db2.gz	OVYGANHKQAIURE-SECBINFHSA-N	-2	3	385.766	0.023	20	30		GCEDHL
N#C[C@@H]1COCCN1C(=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21	ZINC001185550378	1205923544	/nfs/dbraw/zinc/92/35/44/1205923544.db2.gz	VLDQBGRBFORRNH-SFYZADRCSA-N	-2	3	386.316	0.331	20	30		GCEDHL
N#Cc1ccnnc1NC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21	ZINC001185542208	1205924592	/nfs/dbraw/zinc/92/45/92/1205924592.db2.gz	QIBRYEGJNWQDAQ-SSDOTTSWSA-N	-2	3	394.299	0.880	20	30		GCEDHL
N#C[C@H]1CN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)CCO1	ZINC001185548008	1205925041	/nfs/dbraw/zinc/92/50/41/1205925041.db2.gz	MQPFXZLHEMFHAL-JGVFFNPUSA-N	-2	3	386.316	0.331	20	30		GCEDHL
O=C([O-])[C@@]1(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CCc2ccccc21	ZINC000738466471	939058014	/nfs/dbraw/zinc/05/80/14/939058014.db2.gz	SFWLUUXOBCWFLW-LJQANCHMSA-N	-2	3	399.428	0.768	20	30		GCEDHL
C[C@@](NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)(C(=O)[O-])c1ccccc1	ZINC000766963054	939084319	/nfs/dbraw/zinc/08/43/19/939084319.db2.gz	QUMXKDVXKVKWGG-SFHVURJKSA-N	-2	3	387.417	0.841	20	30		GCEDHL
C[C@@H](NC(=O)CCn1cc(C#N)c(=O)[n-]c1=O)c1ccc(-c2nnn[n-]2)cc1	ZINC001575278251	949764589	/nfs/dbraw/zinc/76/45/89/949764589.db2.gz	UMMZIQSTIAXANB-SNVBAGLBSA-N	-2	3	380.368	0.268	20	30		GCEDHL
C[C@@H](NC(=O)CCn1cc(C#N)c(=O)[n-]c1=O)c1ccc(-c2nn[n-]n2)cc1	ZINC001575278251	949764603	/nfs/dbraw/zinc/76/46/03/949764603.db2.gz	UMMZIQSTIAXANB-SNVBAGLBSA-N	-2	3	380.368	0.268	20	30		GCEDHL
C=C(C)C[C@@H](NS(=O)(=O)c1ccc([N-]S(C)(=O)=O)c(F)c1)C(=O)[O-]	ZINC001573324464	962785311	/nfs/dbraw/zinc/78/53/11/962785311.db2.gz	UISVVKJBXRIFKH-GFCCVEGCSA-N	-2	3	380.419	0.895	20	30		GCEDHL
C[C@H](CC(=O)N(CC#N)CCC(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001592225974	977415262	/nfs/dbraw/zinc/41/52/62/977415262.db2.gz	REFOTECELRXAPY-LLVKDONJSA-N	-2	3	378.410	0.331	20	30		GCEDHL
C[C@H](CC(=O)N[C@]1(CC(=O)[O-])CCOC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001592245389	977470583	/nfs/dbraw/zinc/47/05/83/977470583.db2.gz	DJHOCEXOYVNGEC-DIFFPNOSSA-N	-2	3	395.437	0.254	20	30		GCEDHL
C[C@H](CC(=O)N[C@@]1(C(=O)[O-])CCSC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001592246544	977475710	/nfs/dbraw/zinc/47/57/10/977475710.db2.gz	UTEFMZVWTAHJRQ-HWPZZCPQSA-N	-2	3	397.478	0.580	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2cc(C(=O)[O-])nn2C)ccc1F	ZINC001588847700	984365320	/nfs/dbraw/zinc/36/53/20/984365320.db2.gz	HDKMRXPWXHZKQU-UHFFFAOYSA-N	-2	3	382.373	0.974	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCC[C@@H](O)[C@H]2C(=O)[O-])ccc1F	ZINC001588847798	984366126	/nfs/dbraw/zinc/36/61/26/984366126.db2.gz	LMJPMEOINQQYLE-OCCSQVGLSA-N	-2	3	386.401	0.340	20	30		GCEDHL
CC#CC[C@H](NS(=O)(=O)c1ccc([N-]S(C)(=O)=O)c(F)c1)C(=O)[O-]	ZINC000275052184	531007942	/nfs/dbraw/zinc/00/79/42/531007942.db2.gz	SOUUZOXMPGDZNK-LBPRGKRZSA-N	-2	3	378.403	0.342	20	30		GCEDHL
CC#CC[C@H]([N-]S(=O)(=O)c1cc(S(C)(=O)=O)sc1Cl)C(=O)[O-]	ZINC000274965259	531008192	/nfs/dbraw/zinc/00/81/92/531008192.db2.gz	IBFISIJPTIOKTP-ZETCQYMHSA-N	-2	3	385.872	0.950	20	30		GCEDHL
CC#CC[C@@H]([N-]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl)C(=O)[O-]	ZINC000274934496	531008217	/nfs/dbraw/zinc/00/82/17/531008217.db2.gz	CYDSXLFUHMRDRA-LLVKDONJSA-N	-2	3	379.843	0.888	20	30		GCEDHL
N#CCOc1ccc(CC(=O)[N-]S(=O)(=O)c2cccc(-c3nnn[n-]3)c2)cc1	ZINC000737695529	598734598	/nfs/dbraw/zinc/73/45/98/598734598.db2.gz	KWONNYXBLPRNPY-UHFFFAOYSA-N	-2	3	398.404	0.817	20	30		GCEDHL
N#CCOc1ccc(CC(=O)[N-]S(=O)(=O)c2cccc(-c3nn[n-]n3)c2)cc1	ZINC000737695529	598734600	/nfs/dbraw/zinc/73/46/00/598734600.db2.gz	KWONNYXBLPRNPY-UHFFFAOYSA-N	-2	3	398.404	0.817	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2n[nH]c(CC(=O)[O-])n2)ccc1F	ZINC000736105627	600533251	/nfs/dbraw/zinc/53/32/51/600533251.db2.gz	BCCNEJSXDGRPPY-UHFFFAOYSA-N	-2	3	383.361	0.288	20	30		GCEDHL
C[C@H](CC(=O)N[C@@](C)(C(=O)[O-])C1CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827226517	600890100	/nfs/dbraw/zinc/89/01/00/600890100.db2.gz	NSECZQJAJJFXJN-BMLIUANNSA-N	-2	3	379.438	0.873	20	30		GCEDHL
O=C([O-])CCC1CCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1	ZINC000777373623	601819668	/nfs/dbraw/zinc/81/96/68/601819668.db2.gz	ZCCQQVXKOIQXDL-UHFFFAOYSA-N	-2	3	379.438	0.829	20	30		GCEDHL
O=C([O-])C1(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CCSCC1	ZINC000776662883	604840341	/nfs/dbraw/zinc/84/03/41/604840341.db2.gz	VOTVBADGYGRJEV-UHFFFAOYSA-N	-2	3	383.451	0.192	20	30		GCEDHL
C[C@]1(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CCCC[C@H]1C(=O)[O-]	ZINC000762221158	604968202	/nfs/dbraw/zinc/96/82/02/604968202.db2.gz	LECXKYANBFWLAD-SJCJKPOMSA-N	-2	3	379.438	0.875	20	30		GCEDHL
Cc1nnc([S-])n(N=Cc2cn(C)nc2-c2ccc(-c3nnn[n-]3)cc2)c1=O	ZINC000826337019	609305148	/nfs/dbraw/zinc/30/51/48/609305148.db2.gz	YOPWOSFJLHONFX-UHFFFAOYSA-N	-2	3	394.424	0.698	20	30		GCEDHL
Cc1nnc([S-])n(N=Cc2cn(C)nc2-c2ccc(-c3nn[n-]n3)cc2)c1=O	ZINC000826337019	609305151	/nfs/dbraw/zinc/30/51/51/609305151.db2.gz	YOPWOSFJLHONFX-UHFFFAOYSA-N	-2	3	394.424	0.698	20	30		GCEDHL
N#Cc1cc(C(=O)[N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)c(Cl)c2)c[nH]1	ZINC000826383595	642057644	/nfs/dbraw/zinc/05/76/44/642057644.db2.gz	IDHBJDHHEUJNFX-UHFFFAOYSA-N	-2	3	377.773	0.839	20	30		GCEDHL
N#Cc1cc(C(=O)[N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)c(Cl)c2)c[nH]1	ZINC000826383595	642057646	/nfs/dbraw/zinc/05/76/46/642057646.db2.gz	IDHBJDHHEUJNFX-UHFFFAOYSA-N	-2	3	377.773	0.839	20	30		GCEDHL
C[C@@H](CC(=O)[N-]S(=O)(=O)CC(F)F)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000851360936	642718415	/nfs/dbraw/zinc/71/84/15/642718415.db2.gz	JBSFDUXOBPRTDT-QMMMGPOBSA-N	-2	3	395.409	0.215	20	30		GCEDHL
COC(=O)CCCS(=O)(=O)[N-]C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000734090653	1201642327	/nfs/dbraw/zinc/64/23/27/1201642327.db2.gz	ABPIAOGPFNUDSI-UHFFFAOYSA-N	-2	3	383.426	0.608	20	30		GCEDHL
O=C([O-])[C@H]1Cc2ccccc2CN1C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000766941969	1201962270	/nfs/dbraw/zinc/96/22/70/1201962270.db2.gz	VALJJMILDPPGNZ-OAHLLOKOSA-N	-2	3	399.428	0.763	20	30		GCEDHL
C=CCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000772721309	1205424941	/nfs/dbraw/zinc/42/49/41/1205424941.db2.gz	LLVHBHCOVHTYHT-ZDUSSCGKSA-N	-2	3	399.494	0.772	20	30		GCEDHL
CC(C)C[C@@H](N=C1[N-]S(=O)(=O)c2ccccc21)C(=O)OCc1n[nH]c(=O)[n-]1	ZINC000774881849	1205922533	/nfs/dbraw/zinc/92/25/33/1205922533.db2.gz	XYQWPJZKBPCZKJ-LLVKDONJSA-N	-2	3	393.425	0.707	20	30		GCEDHL
C=C(Cl)C[C@@H]([N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)o1)C(=O)OCC	ZINC001573294439	946988479	/nfs/dbraw/zinc/98/84/79/946988479.db2.gz	BJCDQHOZBPVNFN-MRVPVSSYSA-N	-2	3	375.794	0.812	20	30		GCEDHL
C[C@@](C#N)(CC(=O)[O-])C(=O)NCC[N-]S(=O)(=O)c1ccc(F)cc1F	ZINC001588558240	959081314	/nfs/dbraw/zinc/08/13/14/959081314.db2.gz	PPTHDSKWXZJJAB-AWEZNQCLSA-N	-2	3	375.353	0.364	20	30		GCEDHL
C[C@](C#N)(CC(=O)[O-])C(=O)NCC[N-]S(=O)(=O)c1ccc(F)cc1F	ZINC001588558241	959081735	/nfs/dbraw/zinc/08/17/35/959081735.db2.gz	PPTHDSKWXZJJAB-CQSZACIVSA-N	-2	3	375.353	0.364	20	30		GCEDHL
C[C@H](CC(=O)NC[C@@]1(C(=O)[O-])CCOC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001592254310	977488554	/nfs/dbraw/zinc/48/85/54/977488554.db2.gz	DNFOFQBRLUOMOG-DIFFPNOSSA-N	-2	3	395.437	0.111	20	30		GCEDHL
COC[C@H](NC(=O)[C@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-]	ZINC000823338662	978930117	/nfs/dbraw/zinc/93/01/17/978930117.db2.gz	HNRFSYCZAGCBOJ-STQMWFEESA-N	-2	3	397.453	0.356	20	30		GCEDHL
C=CCNC(=O)C[N-]S(=O)(=O)c1sc(C(=O)[O-])cc1Br	ZINC001588844786	984360091	/nfs/dbraw/zinc/36/00/91/984360091.db2.gz	UNWNVEQJKIEMQK-UHFFFAOYSA-N	-2	3	383.245	0.789	20	30		GCEDHL
C=CCOC[C@@H](NC(=O)c1c[n-]c2cc(OC)cc(OC)c2c1=O)C(=O)[O-]	ZINC001588859219	984403945	/nfs/dbraw/zinc/40/39/45/984403945.db2.gz	DHVYEFGHCYZLBS-CYBMUJFWSA-N	-2	3	376.365	0.931	20	30		GCEDHL
CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC(C(=O)[O-])C1	ZINC001591184219	991986845	/nfs/dbraw/zinc/98/68/45/991986845.db2.gz	RXLWXIFEIUGNKM-ZDUSSCGKSA-N	-2	3	379.438	0.683	20	30		GCEDHL
N#Cc1ccc(S(=O)(=O)[N-]CCC[N-]S(=O)(=O)c2ccc(C#N)o2)o1	ZINC000561515978	530218523	/nfs/dbraw/zinc/21/85/23/530218523.db2.gz	OYCVNMCZUIZLCN-UHFFFAOYSA-N	-2	3	384.395	0.263	20	30		GCEDHL
CN1CCC(C#N)(NC(=O)c2ccc(-n3[n-]c(CC(=O)[O-])cc3=O)cc2)CC1	ZINC000737509495	600070493	/nfs/dbraw/zinc/07/04/93/600070493.db2.gz	QZYPSIBUWIXUBX-UHFFFAOYSA-N	-2	3	383.408	0.510	20	30		GCEDHL
Cc1noc(C)c1S(=O)(=O)[N-]CC(=O)O[C@H](C(=O)[O-])c1ccc(C#N)cc1	ZINC000738944868	600607033	/nfs/dbraw/zinc/60/70/33/600607033.db2.gz	JVDSHXPSQICABX-AWEZNQCLSA-N	-2	3	393.377	0.811	20	30		GCEDHL
Cc1cccc(N(CC(=O)[O-])C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)n1	ZINC000738720538	601016915	/nfs/dbraw/zinc/01/69/15/601016915.db2.gz	RDGQOQKVMAFANP-UHFFFAOYSA-N	-2	3	388.405	0.546	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@](C)(COC)CC(=O)[O-])ccc1F	ZINC000825692244	601292819	/nfs/dbraw/zinc/29/28/19/601292819.db2.gz	ONEACDBCOOZBJZ-MRXNPFEDSA-N	-2	3	388.417	0.900	20	30		GCEDHL
COC[C@](C)(CC(=O)[O-])NC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000831548969	601294166	/nfs/dbraw/zinc/29/41/66/601294166.db2.gz	BYOTVDRQALGPNM-DIFFPNOSSA-N	-2	3	397.453	0.500	20	30		GCEDHL
Cc1noc(C)c1S(=O)(=O)[N-]CC(=O)O[C@H](C(=O)[O-])c1cccc(C#N)c1	ZINC000833022544	601346067	/nfs/dbraw/zinc/34/60/67/601346067.db2.gz	AIGUMOYTQZQSCY-AWEZNQCLSA-N	-2	3	393.377	0.811	20	30		GCEDHL
CC(C)OC[C@H](C(=O)[O-])N(C)C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827002527	604433567	/nfs/dbraw/zinc/43/35/67/604433567.db2.gz	YUVDALKDDHDBLF-GFCCVEGCSA-N	-2	3	383.426	0.062	20	30		GCEDHL
CCOC[C@H](C(=O)[O-])N(C)C(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000829948893	604718550	/nfs/dbraw/zinc/71/85/50/604718550.db2.gz	WNKCCRIGLDBIMQ-DGCLKSJQSA-N	-2	3	397.453	0.452	20	30		GCEDHL
O=C([O-])C1(CNC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CCCCC1	ZINC000762212006	605467806	/nfs/dbraw/zinc/46/78/06/605467806.db2.gz	NRBPSVOMGZOACB-UHFFFAOYSA-N	-2	3	379.438	0.876	20	30		GCEDHL
C[C@@H](CC(=O)[N-]S(=O)(=O)CC1CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000744133762	640263673	/nfs/dbraw/zinc/26/36/73/640263673.db2.gz	LUCXRLQNHGTAJI-JTQLQIEISA-N	-2	3	385.467	0.360	20	30		GCEDHL
C=CCCOCC(=O)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000784897724	641298184	/nfs/dbraw/zinc/29/81/84/641298184.db2.gz	GKHVWXHFKFOYBH-UHFFFAOYSA-N	-2	3	380.419	0.595	20	30		GCEDHL
C=CCS(=O)(=O)[N-]C(=O)[C@H](CCCC)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000772718123	1205417766	/nfs/dbraw/zinc/41/77/66/1205417766.db2.gz	MTHHPGCENRVCFX-ZDUSSCGKSA-N	-2	3	399.494	0.916	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)NC2(C(=O)[O-])CCOCC2)ccc1F	ZINC000836748181	939223724	/nfs/dbraw/zinc/22/37/24/939223724.db2.gz	QNTBCLRKGIEIIY-UHFFFAOYSA-N	-2	3	386.401	0.654	20	30		GCEDHL
C=CCOC[C@H]([N-]S(=O)(=O)Cc1csc(-c2nnn[n-]2)c1)C(=O)OC	ZINC001573343550	947560486	/nfs/dbraw/zinc/56/04/86/947560486.db2.gz	QCOXJTCJJYBMGS-JTQLQIEISA-N	-2	3	387.443	0.092	20	30		GCEDHL
C=CCOC[C@H]([N-]S(=O)(=O)Cc1csc(-c2nn[n-]n2)c1)C(=O)OC	ZINC001573343550	947560494	/nfs/dbraw/zinc/56/04/94/947560494.db2.gz	QCOXJTCJJYBMGS-JTQLQIEISA-N	-2	3	387.443	0.092	20	30		GCEDHL
CC(C)[C@@H](CNC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-]	ZINC000848452952	955742469	/nfs/dbraw/zinc/74/24/69/955742469.db2.gz	VWPNJXNUPBWDDM-DGCLKSJQSA-N	-2	3	381.454	0.977	20	30		GCEDHL
C[C@H](CC(=O)N(CC(=O)[O-])C1CCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000848454875	955745698	/nfs/dbraw/zinc/74/56/98/955745698.db2.gz	CBTWBWXGFLKEAZ-LLVKDONJSA-N	-2	3	379.438	0.969	20	30		GCEDHL
C#CCN(CC(=O)[O-])C(=O)[C@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001588397267	958055095	/nfs/dbraw/zinc/05/50/95/958055095.db2.gz	BRYKKKLIOYMRSP-AWEZNQCLSA-N	-2	3	391.449	0.686	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2cc(C(=O)[O-])n(C)n2)ccc1F	ZINC001573369047	963091203	/nfs/dbraw/zinc/09/12/03/963091203.db2.gz	WDFRIMROWCQIPY-UHFFFAOYSA-N	-2	3	382.373	0.974	20	30		GCEDHL
C[C@H](CC(=O)N1CCOC[C@H]1CC(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001592235983	977441348	/nfs/dbraw/zinc/44/13/48/977441348.db2.gz	GMTOZCMCCQUGRM-VXGBXAGGSA-N	-2	3	395.437	0.206	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@]2(C(=O)[O-])CCSC2)ccc1F	ZINC000271889535	531006383	/nfs/dbraw/zinc/00/63/83/531006383.db2.gz	HRAPOHKMCSIVRU-HNNXBMFYSA-N	-2	3	388.442	0.980	20	30		GCEDHL
CC#CC[C@@H](NS(=O)(=O)c1ccc([N-]S(=O)(=O)CC)c(F)c1)C(=O)[O-]	ZINC000275079972	531008055	/nfs/dbraw/zinc/00/80/55/531008055.db2.gz	YKACIEHTTUCBPM-CYBMUJFWSA-N	-2	3	392.430	0.732	20	30		GCEDHL
Cc1ccc(C(=O)NCCC(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)c(O)c1	ZINC000737312296	598555677	/nfs/dbraw/zinc/55/56/77/598555677.db2.gz	HQHFNRNZRVBOBO-UHFFFAOYSA-N	-2	3	381.356	0.234	20	30		GCEDHL
CC(C)[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCCSCC(=O)[O-]	ZINC000736507692	599891281	/nfs/dbraw/zinc/89/12/81/599891281.db2.gz	CMYTXGCUNHPWMB-AWEZNQCLSA-N	-2	3	399.494	0.684	20	30		GCEDHL
N#CCN(CC(=O)[O-])C(=O)C[N-]S(=O)(=O)c1ccc(Br)s1	ZINC000739079574	600407769	/nfs/dbraw/zinc/40/77/69/600407769.db2.gz	ZMQCUBSDHSMEBB-UHFFFAOYSA-N	-2	3	396.244	0.226	20	30		GCEDHL
N#Cc1ccc([C@H](OC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C(=O)[O-])cc1	ZINC000739111971	600605086	/nfs/dbraw/zinc/60/50/86/600605086.db2.gz	WVRRGHVWDJWOKM-INIZCTEOSA-N	-2	3	399.384	0.966	20	30		GCEDHL
O=C([O-])CCc1nnc(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)s1	ZINC000739773222	600630808	/nfs/dbraw/zinc/63/08/08/600630808.db2.gz	OQVGBDMBPCOAKY-UHFFFAOYSA-N	-2	3	395.422	0.233	20	30		GCEDHL
O=C([O-])C[C@H]1CSCCN1C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000739651656	600666806	/nfs/dbraw/zinc/66/68/06/600666806.db2.gz	ZLROPCNZTKREFO-JTQLQIEISA-N	-2	3	383.451	0.144	20	30		GCEDHL
O=C([O-])[C@@H](NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)c1ccccc1F	ZINC000776666333	601737621	/nfs/dbraw/zinc/73/76/21/601737621.db2.gz	OHNXLCAMOWQPKI-HNNXBMFYSA-N	-2	3	391.380	0.806	20	30		GCEDHL
CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N(CC#N)CC(=O)[O-])c(OC)c1	ZINC000833665329	604944306	/nfs/dbraw/zinc/94/43/06/604944306.db2.gz	GSKCPKHJORMTNT-UHFFFAOYSA-N	-2	3	391.427	0.056	20	30		GCEDHL
Cn1cc(-c2nnn[n-]2)cc1C(=O)[N-]S(=O)(=O)c1ccc(C#N)c(Cl)c1	ZINC000822645750	606409508	/nfs/dbraw/zinc/40/95/08/606409508.db2.gz	NCUJQUUJONAZTB-UHFFFAOYSA-N	-2	3	391.800	0.849	20	30		GCEDHL
Cn1cc(-c2nn[n-]n2)cc1C(=O)[N-]S(=O)(=O)c1ccc(C#N)c(Cl)c1	ZINC000822645750	606409510	/nfs/dbraw/zinc/40/95/10/606409510.db2.gz	NCUJQUUJONAZTB-UHFFFAOYSA-N	-2	3	391.800	0.849	20	30		GCEDHL
C=CCS(=O)(=O)[N-]C(=O)CCCOc1ccc(-c2nnn[n-]2)cc1OC	ZINC000823931791	608275045	/nfs/dbraw/zinc/27/50/45/608275045.db2.gz	FEWCMGRYBCCBBD-UHFFFAOYSA-N	-2	3	381.414	0.666	20	30		GCEDHL
C=CCS(=O)(=O)[N-]C(=O)CCCOc1ccc(-c2nn[n-]n2)cc1OC	ZINC000823931791	608275046	/nfs/dbraw/zinc/27/50/46/608275046.db2.gz	FEWCMGRYBCCBBD-UHFFFAOYSA-N	-2	3	381.414	0.666	20	30		GCEDHL
C=CCOc1cccnc1C(=O)[N-]S(=O)(=O)c1cccc(-c2nnn[n-]2)c1	ZINC000823931632	608472579	/nfs/dbraw/zinc/47/25/79/608472579.db2.gz	CCKPYSGHMTVMGA-UHFFFAOYSA-N	-2	3	386.393	0.945	20	30		GCEDHL
C=CCOc1cccnc1C(=O)[N-]S(=O)(=O)c1cccc(-c2nn[n-]n2)c1	ZINC000823931632	608472581	/nfs/dbraw/zinc/47/25/81/608472581.db2.gz	CCKPYSGHMTVMGA-UHFFFAOYSA-N	-2	3	386.393	0.945	20	30		GCEDHL
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000786470984	641328290	/nfs/dbraw/zinc/32/82/90/641328290.db2.gz	JMMALOMHAXGSLW-UHFFFAOYSA-N	-2	3	377.419	0.942	20	30		GCEDHL
C#CCN(CC(=O)[O-])S(=O)(=O)c1ccc([N-]S(=O)(=O)CCCC)cc1	ZINC000849219496	642625869	/nfs/dbraw/zinc/62/58/69/642625869.db2.gz	YWAQVJMQVJRGPQ-UHFFFAOYSA-N	-2	3	388.467	0.937	20	30		GCEDHL
O=C([O-])Cn1cc(C=Nn2c(=S)[n-]nc2[C@@H]2COc3ccccc3O2)nn1	ZINC000768476553	1202016633	/nfs/dbraw/zinc/01/66/33/1202016633.db2.gz	PJPDQGXPLNTETN-LBPRGKRZSA-N	-2	3	387.381	0.638	20	30		GCEDHL
Cc1nn(C)cc1S(=O)(=O)[N-]C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000809033593	1205616964	/nfs/dbraw/zinc/61/69/64/1205616964.db2.gz	CARIGLCLVLRBBT-UHFFFAOYSA-N	-2	3	377.426	0.755	20	30		GCEDHL
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)[N-]S(=O)(=O)c1cncc(C#N)c1	ZINC000813980884	1205684303	/nfs/dbraw/zinc/68/43/03/1205684303.db2.gz	NTGCFEZFUNENHC-UHFFFAOYSA-N	-2	3	385.405	0.980	20	30		GCEDHL
CCCC[C@@H](N=C1[N-]S(=O)(=O)c2ccccc21)C(=O)NCc1n[nH]c(=O)[n-]1	ZINC000748009294	1205707072	/nfs/dbraw/zinc/70/70/72/1205707072.db2.gz	DAYNUYQJLKEAKW-LLVKDONJSA-N	-2	3	392.441	0.424	20	30		GCEDHL
CC(C)C[C@H](N=C1[N-]S(=O)(=O)c2ccccc21)C(=O)OCc1n[nH]c(=O)[n-]1	ZINC000774881851	1205922479	/nfs/dbraw/zinc/92/24/79/1205922479.db2.gz	XYQWPJZKBPCZKJ-NSHDSACASA-N	-2	3	393.425	0.707	20	30		GCEDHL
N#Cc1cnn2c1[nH]c(=O)cc2[N-]S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1	ZINC001186143258	1205935968	/nfs/dbraw/zinc/93/59/68/1205935968.db2.gz	LNDUTLULHDEHOU-UHFFFAOYSA-N	-2	3	377.313	0.945	20	30		GCEDHL
CN1CCN([C@H](C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)c2ccccc2)CC1	ZINC001571312480	946494725	/nfs/dbraw/zinc/49/47/25/946494725.db2.gz	FIYXTPJBCFOWFB-HNNXBMFYSA-N	-2	3	392.427	0.389	20	30		GCEDHL
C[C@@H](c1cccc(-c2nnn[n-]2)c1)N(C)C(=O)Cn1cc(C#N)c(=O)[n-]c1=O	ZINC001575503858	949051816	/nfs/dbraw/zinc/05/18/16/949051816.db2.gz	MRDYRHHRNOGZPN-JTQLQIEISA-N	-2	3	380.368	0.220	20	30		GCEDHL
C[C@@H](c1cccc(-c2nn[n-]n2)c1)N(C)C(=O)Cn1cc(C#N)c(=O)[n-]c1=O	ZINC001575503858	949051833	/nfs/dbraw/zinc/05/18/33/949051833.db2.gz	MRDYRHHRNOGZPN-JTQLQIEISA-N	-2	3	380.368	0.220	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2ncn(CC(=O)[O-])n2)ccc1F	ZINC001588465098	958496909	/nfs/dbraw/zinc/49/69/09/958496909.db2.gz	IJYPVCFOGOUGOV-UHFFFAOYSA-N	-2	3	383.361	0.218	20	30		GCEDHL
CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC(C(=O)[O-])C1	ZINC001603639923	973977787	/nfs/dbraw/zinc/97/77/87/973977787.db2.gz	FOVWQUJLLSOATG-ZDUSSCGKSA-N	-2	3	379.438	0.827	20	30		GCEDHL
C[C@H](CC(=O)N1CCOC[C@@H]1CC(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001592235982	977441593	/nfs/dbraw/zinc/44/15/93/977441593.db2.gz	GMTOZCMCCQUGRM-NEPJUHHUSA-N	-2	3	395.437	0.206	20	30		GCEDHL
CC[C@](COC)(NC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-]	ZINC001595187256	979840278	/nfs/dbraw/zinc/84/02/78/979840278.db2.gz	KGBYTGHFKMRBAA-APPDUMDISA-N	-2	3	397.453	0.500	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](C(=O)[O-])c2ccn(C)n2)ccc1F	ZINC001588847506	984364583	/nfs/dbraw/zinc/36/45/83/984364583.db2.gz	BFXSUSFNDIANFQ-CQSZACIVSA-N	-2	3	396.400	0.579	20	30		GCEDHL
CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2n[nH]cc2C#N)c(OC)c1	ZINC000538003299	530213317	/nfs/dbraw/zinc/21/33/17/530213317.db2.gz	XZYKHEREWYNQGP-UHFFFAOYSA-N	-2	3	385.427	0.852	20	30		GCEDHL
COC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F)C(=O)[O-]	ZINC000298852212	530815226	/nfs/dbraw/zinc/81/52/26/530815226.db2.gz	LHZRGDOTDQELRC-VIFPVBQESA-N	-2	3	380.300	0.872	20	30		GCEDHL
C=CC[C@@H]([N-]S(=O)(=O)c1ccccc1S(=O)(=O)N1CCCC1)C(=O)[O-]	ZINC000681557878	531166555	/nfs/dbraw/zinc/16/65/55/531166555.db2.gz	JQIWPKIMDPVWCO-GFCCVEGCSA-N	-2	3	388.467	0.779	20	30		GCEDHL
N#CCn1cc([N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)cc2[N+](=O)[O-])cn1	ZINC000737703727	599042560	/nfs/dbraw/zinc/04/25/60/599042560.db2.gz	BAUYGZJPHZBTOR-UHFFFAOYSA-N	-2	3	375.330	0.296	20	30		GCEDHL
N#CCn1cc([N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)cc2[N+](=O)[O-])cn1	ZINC000737703727	599042562	/nfs/dbraw/zinc/04/25/62/599042562.db2.gz	BAUYGZJPHZBTOR-UHFFFAOYSA-N	-2	3	375.330	0.296	20	30		GCEDHL
COc1ccc(CCNC(=O)C(C#N)=C([O-])c2ccc(-c3nnn[n-]3)nc2)cc1	ZINC000737088619	599152223	/nfs/dbraw/zinc/15/22/23/599152223.db2.gz	NKJFEJQNSZZFAF-OAHLLOKOSA-N	-2	3	391.391	0.952	20	30		GCEDHL
C[C@@](C#N)(CC(=O)[O-])C(=O)NCC[N-]S(=O)(=O)c1ccc(Cl)s1	ZINC000819842843	597603481	/nfs/dbraw/zinc/60/34/81/597603481.db2.gz	VNSNTJUJEJUEPH-LBPRGKRZSA-N	-2	3	379.847	0.801	20	30		GCEDHL
C=CCN(Cc1cccc(-c2nnn[n-]2)c1)C(=O)Cn1[n-]cc2c(=O)ncnc1-2	ZINC000735420016	598423627	/nfs/dbraw/zinc/42/36/27/598423627.db2.gz	LUDFAYWMUFQIAZ-UHFFFAOYSA-N	-2	3	391.395	0.466	20	30		GCEDHL
C=CCN(Cc1cccc(-c2nn[n-]n2)c1)C(=O)Cn1[n-]cc2c(=O)ncnc1-2	ZINC000735420016	598423628	/nfs/dbraw/zinc/42/36/28/598423628.db2.gz	LUDFAYWMUFQIAZ-UHFFFAOYSA-N	-2	3	391.395	0.466	20	30		GCEDHL
O=C([O-])[C@H]1CC12CCN(C(=O)C/N=C1/[N-]S(=O)(=O)c3ccccc31)CC2	ZINC000739527843	600266596	/nfs/dbraw/zinc/26/65/96/600266596.db2.gz	VUGOPOQZFUMVLV-GFCCVEGCSA-N	-2	3	377.422	0.438	20	30		GCEDHL
O=C([O-])C[C@@H]1CSCCN1C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000739651657	600667064	/nfs/dbraw/zinc/66/70/64/600667064.db2.gz	ZLROPCNZTKREFO-SNVBAGLBSA-N	-2	3	383.451	0.144	20	30		GCEDHL
C[C@H](CC(=O)N[C@@H]1CCCN(C(=O)[O-])C1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827234642	600872819	/nfs/dbraw/zinc/87/28/19/600872819.db2.gz	HTEDJMOXTPMTFC-VXGBXAGGSA-N	-2	3	394.453	0.762	20	30		GCEDHL
O=C([O-])[C@H]1c2ccccc2CCN1C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000767040978	601474022	/nfs/dbraw/zinc/47/40/22/601474022.db2.gz	GNIFWLKYIUTXAD-QGZVFWFLSA-N	-2	3	399.428	0.936	20	30		GCEDHL
COc1ccc(CNC(=O)C(C#N)=C([O-])c2cc(-c3nnn[n-]3)cn2C)cc1	ZINC000821798936	606407787	/nfs/dbraw/zinc/40/77/87/606407787.db2.gz	UOBHQMWEFHDZFX-CQSZACIVSA-N	-2	3	379.380	0.853	20	30		GCEDHL
COc1ccc(CNC(=O)C(C#N)=C([O-])c2cc(-c3nn[n-]n3)cn2C)cc1	ZINC000821798936	606407789	/nfs/dbraw/zinc/40/77/89/606407789.db2.gz	UOBHQMWEFHDZFX-CQSZACIVSA-N	-2	3	379.380	0.853	20	30		GCEDHL
N#Cc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(-c3nnn[n-]3)[nH]2)cc1Cl	ZINC000826386182	607778166	/nfs/dbraw/zinc/77/81/66/607778166.db2.gz	SMNOHFNWCJOFHT-UHFFFAOYSA-N	-2	3	377.773	0.839	20	30		GCEDHL
N#Cc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(-c3nn[n-]n3)[nH]2)cc1Cl	ZINC000826386182	607778167	/nfs/dbraw/zinc/77/81/67/607778167.db2.gz	SMNOHFNWCJOFHT-UHFFFAOYSA-N	-2	3	377.773	0.839	20	30		GCEDHL
CCS(=O)(=O)[N-]C(=O)[C@@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000732603803	639811523	/nfs/dbraw/zinc/81/15/23/639811523.db2.gz	FDDMZIGWEOGSLX-GFCCVEGCSA-N	-2	3	387.483	0.606	20	30		GCEDHL
O=C([O-])[C@@H]1Cc2ccccc2CN1C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000766941968	1201962401	/nfs/dbraw/zinc/96/24/01/1201962401.db2.gz	VALJJMILDPPGNZ-HNNXBMFYSA-N	-2	3	399.428	0.763	20	30		GCEDHL
C[C@H](CC(=O)C(C#N)=C([O-])c1nccn1C)N=C1[N-]S(=O)(=O)c2ccccc21	ZINC000770876550	1202117171	/nfs/dbraw/zinc/11/71/71/1202117171.db2.gz	NMUZDNBMIQDSQG-DGCLKSJQSA-N	-2	3	399.432	0.829	20	30		GCEDHL
N#C[C@@H]1COCCN1C(=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21	ZINC001185550376	1205923448	/nfs/dbraw/zinc/92/34/48/1205923448.db2.gz	VLDQBGRBFORRNH-HTQZYQBOSA-N	-2	3	386.316	0.331	20	30		GCEDHL
CCCC[C@@H](N=C1[N-]S(=O)(=O)c2ccccc21)C(=O)OCc1n[nH]c(=O)[n-]1	ZINC000774898412	1205923471	/nfs/dbraw/zinc/92/34/71/1205923471.db2.gz	SXMKMZADGDZQAQ-LLVKDONJSA-N	-2	3	393.425	0.851	20	30		GCEDHL
N#Cc1ccnnc1NC(=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21	ZINC001185542211	1205924625	/nfs/dbraw/zinc/92/46/25/1205924625.db2.gz	QIBRYEGJNWQDAQ-ZETCQYMHSA-N	-2	3	394.299	0.880	20	30		GCEDHL
N#C[C@@H]1CN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)CCO1	ZINC001185548009	1205924789	/nfs/dbraw/zinc/92/47/89/1205924789.db2.gz	MQPFXZLHEMFHAL-SFYZADRCSA-N	-2	3	386.316	0.331	20	30		GCEDHL
C[C@@H](CC(=O)NC1(C(=O)[O-])CCOCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000852960363	939242073	/nfs/dbraw/zinc/24/20/73/939242073.db2.gz	GFZOTOLSJQWEQH-NSHDSACASA-N	-2	3	395.437	0.254	20	30		GCEDHL
C[C@@H](Oc1ccc(-c2nn[n-]n2)cc1)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	ZINC000824737583	946918357	/nfs/dbraw/zinc/91/83/57/946918357.db2.gz	IKYCHVVLYSMLGB-SNVBAGLBSA-N	-2	3	378.414	0.630	20	30		GCEDHL
C[C@H](NC(=O)CCn1cc(C#N)c(=O)[n-]c1=O)c1ccc(-c2nnn[n-]2)cc1	ZINC001575278249	949766653	/nfs/dbraw/zinc/76/66/53/949766653.db2.gz	UMMZIQSTIAXANB-JTQLQIEISA-N	-2	3	380.368	0.268	20	30		GCEDHL
C[C@H](NC(=O)CCn1cc(C#N)c(=O)[n-]c1=O)c1ccc(-c2nn[n-]n2)cc1	ZINC001575278249	949766673	/nfs/dbraw/zinc/76/66/73/949766673.db2.gz	UMMZIQSTIAXANB-JTQLQIEISA-N	-2	3	380.368	0.268	20	30		GCEDHL
Cc1cccc([C@@H](NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C(=O)[O-])c1	ZINC001594392044	958739531	/nfs/dbraw/zinc/73/95/31/958739531.db2.gz	NRAREYHAYQXAKA-MRXNPFEDSA-N	-2	3	387.417	0.976	20	30		GCEDHL
Cc1oc(CNC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1C(=O)[O-]	ZINC001319792398	960955922	/nfs/dbraw/zinc/95/59/22/960955922.db2.gz	GISOUJJFRBBCOT-UHFFFAOYSA-N	-2	3	377.378	0.641	20	30		GCEDHL
CC(C)(C(=O)[O-])n1ccc(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)n1	ZINC000851619005	969275286	/nfs/dbraw/zinc/27/52/86/969275286.db2.gz	XUOYUOKGNAYWKE-UHFFFAOYSA-N	-2	3	391.409	0.380	20	30		GCEDHL
O=C([O-])c1cc(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)ccc1O	ZINC001605699088	974124239	/nfs/dbraw/zinc/12/42/39/974124239.db2.gz	PIBQDYITPNXBNH-UHFFFAOYSA-N	-2	3	375.362	0.768	20	30		GCEDHL
C[C@@H](CC(=O)N(CC#N)CCC(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001592225975	977415254	/nfs/dbraw/zinc/41/52/54/977415254.db2.gz	REFOTECELRXAPY-NSHDSACASA-N	-2	3	378.410	0.331	20	30		GCEDHL
C[C@@H](CC(=O)N[C@H]1C[C@@H]2C[C@]2(C(=O)[O-])C1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001592261413	977502469	/nfs/dbraw/zinc/50/24/69/977502469.db2.gz	BQVOCKFYHIJAOO-DBYGNECLSA-N	-2	3	391.449	0.873	20	30		GCEDHL
CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NC[C@H](F)C(=O)[O-]	ZINC001595638724	981949388	/nfs/dbraw/zinc/94/93/88/981949388.db2.gz	CDJJOIXOTQFRHZ-NWDGAFQWSA-N	-2	3	385.417	0.823	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2C[C@@H](O)C[C@H](C(=O)[O-])C2)ccc1F	ZINC001588847533	984364939	/nfs/dbraw/zinc/36/49/39/984364939.db2.gz	CCZOOIFBDLLSOV-RYUDHWBXSA-N	-2	3	386.401	0.198	20	30		GCEDHL
CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC(C(=O)[O-])C1	ZINC001591184218	991987139	/nfs/dbraw/zinc/98/71/39/991987139.db2.gz	RXLWXIFEIUGNKM-CYBMUJFWSA-N	-2	3	379.438	0.683	20	30		GCEDHL
N#Cc1ccc(S(=O)(=O)[N-]CCC(=O)NCC(=O)[O-])c(C(F)(F)F)c1	ZINC000278317459	530916280	/nfs/dbraw/zinc/91/62/80/530916280.db2.gz	TVCGAEGYQAPHDL-UHFFFAOYSA-N	-2	3	379.316	0.446	20	30		GCEDHL
CC#CC[C@H]([N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F)C(=O)[O-]	ZINC000541000315	531054236	/nfs/dbraw/zinc/05/42/36/531054236.db2.gz	XIETWLGYUMEZCY-NSHDSACASA-N	-3	3	378.403	0.342	20	30		GCEDHL
Cc1cc([N-]S(=O)(=O)CCCS(=O)(=O)[N-]CC(C)(F)F)ncc1C#N	ZINC000565231374	531078385	/nfs/dbraw/zinc/07/83/85/531078385.db2.gz	HKUKMSWIMGCFTI-UHFFFAOYSA-N	-2	3	396.441	0.968	20	30		GCEDHL
C=CC[C@@H]([N-]S(=O)(=O)c1ccc(CCNS(=O)(=O)CC)s1)C(=O)[O-]	ZINC000681557867	531166721	/nfs/dbraw/zinc/16/67/21/531166721.db2.gz	JDNCOCPYVHYHNB-LLVKDONJSA-N	-2	3	396.512	0.538	20	30		GCEDHL
C=CCC[C@H]([N-]S(=O)(=O)c1ccccc1S(=O)(=O)N(C)C)C(=O)[O-]	ZINC000682895834	531175901	/nfs/dbraw/zinc/17/59/01/531175901.db2.gz	DTCJHSSFSAQKRT-NSHDSACASA-N	-2	3	376.456	0.635	20	30		GCEDHL
C[C@](C#N)(CC(=O)[O-])C(=O)NCC[N-]S(=O)(=O)c1ccc(Cl)s1	ZINC000819842842	597603399	/nfs/dbraw/zinc/60/33/99/597603399.db2.gz	VNSNTJUJEJUEPH-GFCCVEGCSA-N	-2	3	379.847	0.801	20	30		GCEDHL
C=CCOCC(=O)[N-]S(=O)(=O)c1ccc(-c2nnn[n-]2)c(C(F)(F)F)c1	ZINC000735437551	598330992	/nfs/dbraw/zinc/33/09/92/598330992.db2.gz	LXGGTFHGZJVGTD-UHFFFAOYSA-N	-2	3	391.331	0.893	20	30		GCEDHL
C=CCOCC(=O)[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)c(C(F)(F)F)c1	ZINC000735437551	598330994	/nfs/dbraw/zinc/33/09/94/598330994.db2.gz	LXGGTFHGZJVGTD-UHFFFAOYSA-N	-2	3	391.331	0.893	20	30		GCEDHL
C[C@H](CC(=O)NC1CCN(C(=O)[O-])CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827235214	600869005	/nfs/dbraw/zinc/86/90/05/600869005.db2.gz	PRJQOVNBESVHKR-LLVKDONJSA-N	-2	3	394.453	0.762	20	30		GCEDHL
C[C@H](CC(=O)NCCSCC(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827235415	600878296	/nfs/dbraw/zinc/87/82/96/600878296.db2.gz	VFMQEQZHXDJXMB-SNVBAGLBSA-N	-2	3	385.467	0.438	20	30		GCEDHL
COCCN(CCC(=O)[O-])C(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000831724881	600885088	/nfs/dbraw/zinc/88/50/88/600885088.db2.gz	FMZRHBDFQOGKAJ-LBPRGKRZSA-N	-2	3	397.453	0.453	20	30		GCEDHL
O=C([O-])CCc1csc(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)n1	ZINC000833237840	604739255	/nfs/dbraw/zinc/73/92/55/604739255.db2.gz	MYZFPIVOZUMVHH-UHFFFAOYSA-N	-2	3	394.434	0.838	20	30		GCEDHL
C[C@@H]1CC(=NC(=O)CCc2[nH]c(=O)n(-c3ccc(-c4nnn[n-]4)cc3)c2[O-])NO1	ZINC000824883079	608209264	/nfs/dbraw/zinc/20/92/64/608209264.db2.gz	FMVWNUSVGCRMLJ-BXKDBHETSA-N	-2	3	398.383	0.310	20	30		GCEDHL
O=C([O-])COc1ccc(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1	ZINC000746374176	1201914933	/nfs/dbraw/zinc/91/49/33/1201914933.db2.gz	WTOMQSFUKSGLDN-UHFFFAOYSA-N	-2	3	389.389	0.827	20	30		GCEDHL
O=C([O-])Cn1cc(C=Nn2c(=S)[n-]nc2[C@H]2COc3ccccc3O2)nn1	ZINC000768476552	1202016853	/nfs/dbraw/zinc/01/68/53/1202016853.db2.gz	PJPDQGXPLNTETN-GFCCVEGCSA-N	-2	3	387.381	0.638	20	30		GCEDHL
N#Cc1nc[nH]c1NC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21	ZINC001185540643	1205924731	/nfs/dbraw/zinc/92/47/31/1205924731.db2.gz	CPXMEOOVWLEIIM-RXMQYKEDSA-N	-2	3	382.288	0.813	20	30		GCEDHL
C[C@@H](Oc1ccccc1-c1nnn[n-]1)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	ZINC000824746120	946923564	/nfs/dbraw/zinc/92/35/64/946923564.db2.gz	VLIDWRMKCVQDFQ-SNVBAGLBSA-N	-2	3	378.414	0.630	20	30		GCEDHL
C[C@@H](Oc1ccccc1-c1nn[n-]n1)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	ZINC000824746120	946923576	/nfs/dbraw/zinc/92/35/76/946923576.db2.gz	VLIDWRMKCVQDFQ-SNVBAGLBSA-N	-2	3	378.414	0.630	20	30		GCEDHL
C=CCOC[C@@H]([N-]S(=O)(=O)Cc1csc(-c2nnn[n-]2)c1)C(=O)OC	ZINC001573343552	947559825	/nfs/dbraw/zinc/55/98/25/947559825.db2.gz	QCOXJTCJJYBMGS-SNVBAGLBSA-N	-2	3	387.443	0.092	20	30		GCEDHL
C=CCOC[C@@H]([N-]S(=O)(=O)Cc1csc(-c2nn[n-]n2)c1)C(=O)OC	ZINC001573343552	947559835	/nfs/dbraw/zinc/55/98/35/947559835.db2.gz	QCOXJTCJJYBMGS-SNVBAGLBSA-N	-2	3	387.443	0.092	20	30		GCEDHL
N#CC1(CS(=O)(=O)[N-]C(=O)COc2ccc(-c3nn[n-]n3)cc2)CCCC1	ZINC000826380021	948176315	/nfs/dbraw/zinc/17/63/15/948176315.db2.gz	KKVNWJJVHCWNOO-UHFFFAOYSA-N	-2	3	390.425	0.775	20	30		GCEDHL
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCN1c1ccc(-c2nn[n-]n2)cc1	ZINC000826381270	948177846	/nfs/dbraw/zinc/17/78/46/948177846.db2.gz	FDFKLAHTZBWJCV-CQSZACIVSA-N	-2	3	389.441	0.585	20	30		GCEDHL
C#CCN(CC(=O)[O-])C(=O)NCC[N-]S(=O)(=O)c1ccc(Cl)s1	ZINC001573317267	958448474	/nfs/dbraw/zinc/44/84/74/958448474.db2.gz	FUHYXRFIJCWNNH-UHFFFAOYSA-N	-2	3	379.847	0.409	20	30		GCEDHL
C[C@H](CC(=O)OCC(=O)C(C)(C)C(=O)[O-])N=C1[N-]S(=O)(=O)c2ccccc21	ZINC001592428750	978052117	/nfs/dbraw/zinc/05/21/17/978052117.db2.gz	HADFGGCMUPKIEE-SNVBAGLBSA-N	-2	3	396.421	0.727	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)NCc2nc(C(=O)[O-])co2)ccc1F	ZINC001588847837	984366798	/nfs/dbraw/zinc/36/67/98/984366798.db2.gz	NOZJUNGATSBHFC-UHFFFAOYSA-N	-2	3	383.357	0.906	20	30		GCEDHL
C=CCOC[C@@H]([N-]S(=O)(=O)N=[S@@](=O)(c1ccccc1)N(C)C)C(=O)[O-]	ZINC001588866028	984421806	/nfs/dbraw/zinc/42/18/06/984421806.db2.gz	HHJUUARJEPIWAK-OZAJXLCCSA-N	-2	3	391.471	0.480	20	30		GCEDHL
C=CCOC[C@H]([N-]S(=O)(=O)N=[S@](=O)(c1ccccc1)N(C)C)C(=O)[O-]	ZINC001588866029	984421982	/nfs/dbraw/zinc/42/19/82/984421982.db2.gz	HHJUUARJEPIWAK-RKNYENMMSA-N	-2	3	391.471	0.480	20	30		GCEDHL
CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2nn(C)cc2C#N)cc1F	ZINC000498017115	530941245	/nfs/dbraw/zinc/94/12/45/530941245.db2.gz	XDATYHUOXHZBKG-UHFFFAOYSA-N	-2	3	387.418	0.993	20	30		GCEDHL
Cc1ccc(C#N)cc1S(=O)(=O)[N-]C(=O)COc1ccc(-c2nn[n-]n2)cc1	ZINC000737305008	598975228	/nfs/dbraw/zinc/97/52/28/598975228.db2.gz	DKRQBCRDQRMVFD-UHFFFAOYSA-N	-2	3	398.404	0.931	20	30		GCEDHL
N#CCCn1ccc([N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)cc2[N+](=O)[O-])n1	ZINC000737695993	599042441	/nfs/dbraw/zinc/04/24/41/599042441.db2.gz	YRLWGTMERGRBDI-UHFFFAOYSA-N	-2	3	389.357	0.686	20	30		GCEDHL
N#CCCn1ccc([N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)cc2[N+](=O)[O-])n1	ZINC000737695993	599042444	/nfs/dbraw/zinc/04/24/44/599042444.db2.gz	YRLWGTMERGRBDI-UHFFFAOYSA-N	-2	3	389.357	0.686	20	30		GCEDHL
N#Cc1[n-]c(NC(=O)[C@@H]2CN(Cc3ccccc3)CCO2)nc1-c1nn[n-]n1	ZINC000737706471	599055515	/nfs/dbraw/zinc/05/55/15/599055515.db2.gz	XTUYWURGMPHRLZ-ZDUSSCGKSA-N	-2	3	379.384	0.301	20	30		GCEDHL
COc1ccc(CNC(=O)C(C#N)=C([O-])c2ccc(-c3nnn[n-]3)nc2)cc1	ZINC000737091838	599152215	/nfs/dbraw/zinc/15/22/15/599152215.db2.gz	ZJQDYBLPGWFKRA-CQSZACIVSA-N	-2	3	377.364	0.909	20	30		GCEDHL
COc1ccc(CNC(=O)C(C#N)=C([O-])c2ccc(-c3nnn[n-]3)nc2)cc1	ZINC000737091836	599152861	/nfs/dbraw/zinc/15/28/61/599152861.db2.gz	ZJQDYBLPGWFKRA-AWEZNQCLSA-N	-2	3	377.364	0.909	20	30		GCEDHL
N#Cc1ccc([C@@H](OC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C(=O)[O-])cc1	ZINC000739111972	600605248	/nfs/dbraw/zinc/60/52/48/600605248.db2.gz	WVRRGHVWDJWOKM-MRXNPFEDSA-N	-2	3	399.384	0.966	20	30		GCEDHL
C[C@@H](CC(=O)Nc1ccn(CC(=O)[O-])n1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827240265	600875283	/nfs/dbraw/zinc/87/52/83/600875283.db2.gz	IUWBQLLWEYECQI-JTQLQIEISA-N	-2	3	391.409	0.424	20	30		GCEDHL
Cc1noc(C)c1S(=O)(=O)[N-]CC(=O)O[C@@H](C(=O)[O-])c1cccc(C#N)c1	ZINC000833022545	601346012	/nfs/dbraw/zinc/34/60/12/601346012.db2.gz	AIGUMOYTQZQSCY-CQSZACIVSA-N	-2	3	393.377	0.811	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCO[C@@H](CC(=O)[O-])C2)ccc1F	ZINC000269032995	601740201	/nfs/dbraw/zinc/74/02/01/601740201.db2.gz	NQLPALKQLMWJFH-LBPRGKRZSA-N	-2	3	386.401	0.606	20	30		GCEDHL
O=C([O-])[C@H](NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)C1CCCCC1	ZINC000833110544	601752431	/nfs/dbraw/zinc/75/24/31/601752431.db2.gz	SZCITLHQFJNHCT-OAHLLOKOSA-N	-2	3	379.438	0.875	20	30		GCEDHL
C[N-]S(=O)(=O)c1cc(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)co1	ZINC000756404916	640490500	/nfs/dbraw/zinc/49/05/00/640490500.db2.gz	OINBNVYKQWLNQD-SNVBAGLBSA-N	-2	3	383.407	0.986	20	30		GCEDHL
C=CCCO[C@H](C)C(=O)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000772760508	640849069	/nfs/dbraw/zinc/84/90/69/640849069.db2.gz	XEPSDMUXTNINFH-SNVBAGLBSA-N	-2	3	394.446	0.983	20	30		GCEDHL
C[C@H](CC(=O)[N-]S(=O)(=O)C1CCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000774304867	640885889	/nfs/dbraw/zinc/88/58/89/640885889.db2.gz	LBSVLFCUFMWVNB-SNVBAGLBSA-N	-2	3	385.467	0.502	20	30		GCEDHL
CC[C@H](C)S(=O)(=O)[N-]C(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000785097483	641303187	/nfs/dbraw/zinc/30/31/87/641303187.db2.gz	NYYKBUFUXLQIGG-MNOVXSKESA-N	-2	3	387.483	0.748	20	30		GCEDHL
O=C(NCC#CCNC(=O)C(=O)c1ccc([O-])cc1)C(=O)c1ccc([O-])cc1	ZINC000673064439	1199404804	/nfs/dbraw/zinc/40/48/04/1199404804.db2.gz	YOFVXTMGNCEDGG-UHFFFAOYSA-N	-2	3	380.356	0.399	20	30		GCEDHL
C[C@@H](CC(=O)Nc1nc(C#N)c(C#N)[n-]1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000743302364	1201816015	/nfs/dbraw/zinc/81/60/15/1201816015.db2.gz	FNHCIKKZVUNXPL-VIFPVBQESA-N	-2	3	383.393	0.609	20	30		GCEDHL
COCCOCCS(=O)(=O)[N-]C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000768227879	1202008693	/nfs/dbraw/zinc/00/86/93/1202008693.db2.gz	IZORRPLHQHDZQN-UHFFFAOYSA-N	-2	3	385.442	0.317	20	30		GCEDHL
N#Cc1cnc(NC(=O)[C@@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)cn1	ZINC001185541279	1205924715	/nfs/dbraw/zinc/92/47/15/1205924715.db2.gz	IJWABDOTXDTTAY-SSDOTTSWSA-N	-2	3	394.299	0.880	20	30		GCEDHL
Cc1cc(C#N)c(=O)[n-]c1C(=O)N1CCN(c2ccc(-c3nnn[n-]3)nc2)CC1	ZINC001571301827	946284907	/nfs/dbraw/zinc/28/49/07/946284907.db2.gz	FGWOZJAWWMWTTL-UHFFFAOYSA-N	-2	3	391.395	0.505	20	30		GCEDHL
Cc1cc(C#N)c(=O)[n-]c1C(=O)N1CCN(c2ccc(-c3nn[n-]n3)nc2)CC1	ZINC001571301827	946284915	/nfs/dbraw/zinc/28/49/15/946284915.db2.gz	FGWOZJAWWMWTTL-UHFFFAOYSA-N	-2	3	391.395	0.505	20	30		GCEDHL
CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(C#N)c(-c3nnn[n-]3)c2)cn1	ZINC001571235414	953212045	/nfs/dbraw/zinc/21/20/45/953212045.db2.gz	CVXQYRQRXLFNOH-UHFFFAOYSA-N	-2	3	384.381	0.757	20	30		GCEDHL
CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(C#N)c(-c3nn[n-]n3)c2)cn1	ZINC001571235414	953212046	/nfs/dbraw/zinc/21/20/46/953212046.db2.gz	CVXQYRQRXLFNOH-UHFFFAOYSA-N	-2	3	384.381	0.757	20	30		GCEDHL
C[C@H](NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)[C@@H]1C[C@H](C(=O)[O-])C1(C)C	ZINC000848453739	955743609	/nfs/dbraw/zinc/74/36/09/955743609.db2.gz	RAEDPLALYJUNJB-WCFLWFBJSA-N	-2	3	393.465	0.977	20	30		GCEDHL
C[C@@H](NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)[C@@H]1C[C@H](C(=O)[O-])C1(C)C	ZINC000848453737	955743667	/nfs/dbraw/zinc/74/36/67/955743667.db2.gz	RAEDPLALYJUNJB-KGYLQXTDSA-N	-2	3	393.465	0.977	20	30		GCEDHL
C#CCN1CCC(C(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])CC1	ZINC001573327808	958493255	/nfs/dbraw/zinc/49/32/55/958493255.db2.gz	WQPZXKLECQCQGT-CHWSQXEVSA-N	-2	3	389.374	0.454	20	30		GCEDHL
Cc1oc(CN(C)C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1C(=O)[O-]	ZINC001322667024	961013189	/nfs/dbraw/zinc/01/31/89/961013189.db2.gz	UYKPLSCCGRAGCI-UHFFFAOYSA-N	-2	3	391.405	0.983	20	30		GCEDHL
C#CC[C@H](NC(=O)C[N-]S(=O)(=O)c1ccc(Br)s1)C(=O)[O-]	ZINC001573301903	962640390	/nfs/dbraw/zinc/64/03/90/962640390.db2.gz	GSLMYUYMHOQBOA-ZETCQYMHSA-N	-2	3	395.256	0.382	20	30		GCEDHL
C[C@H](CC(=O)NC[C@]1(C(=O)[O-])CCOC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001592254311	977488565	/nfs/dbraw/zinc/48/85/65/977488565.db2.gz	DNFOFQBRLUOMOG-PIGZYNQJSA-N	-2	3	395.437	0.111	20	30		GCEDHL
CC(C)(C(=O)[O-])n1cc(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)cn1	ZINC000799250268	978839414	/nfs/dbraw/zinc/83/94/14/978839414.db2.gz	SWBZLOKEUWOBJM-UHFFFAOYSA-N	-2	3	391.409	0.380	20	30		GCEDHL
CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NC[C@H](F)C(=O)[O-]	ZINC001595638725	981949429	/nfs/dbraw/zinc/94/94/29/981949429.db2.gz	CDJJOIXOTQFRHZ-RYUDHWBXSA-N	-2	3	385.417	0.823	20	30		GCEDHL
C#CC[C@@H]([N-]S(=O)(=O)c1c(C)nn2cc(Br)cnc12)C(=O)[O-]	ZINC001588423579	983452965	/nfs/dbraw/zinc/45/29/65/983452965.db2.gz	LGOJTEMBNGPCSN-SECBINFHSA-N	-2	3	387.215	0.555	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@](CC)(COC)C(=O)[O-])ccc1F	ZINC001588847973	984368404	/nfs/dbraw/zinc/36/84/04/984368404.db2.gz	XPMWQTLXEJFKCP-INIZCTEOSA-N	-2	3	388.417	0.900	20	30		GCEDHL
CN1CCC/C1=N/S(=O)(=O)c1cccc([N-]S(=O)(=O)CCC(=O)[O-])c1	ZINC001598594805	993488816	/nfs/dbraw/zinc/48/88/16/993488816.db2.gz	RCTHBAZLRDHODB-SSZFMOIBSA-N	-2	3	389.455	0.716	20	30		GCEDHL
CN1CCC/C1=N\S(=O)(=O)c1cccc([N-]S(=O)(=O)CCC(=O)[O-])c1	ZINC001598594802	993488882	/nfs/dbraw/zinc/48/88/82/993488882.db2.gz	RCTHBAZLRDHODB-DTQAZKPQSA-N	-2	3	389.455	0.716	20	30		GCEDHL
CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2c(C#N)cnn2C)cc1F	ZINC000474603449	530210272	/nfs/dbraw/zinc/21/02/72/530210272.db2.gz	WBRKBYCTZVHGIK-UHFFFAOYSA-N	-2	3	387.418	0.993	20	30		GCEDHL
C=CCC[C@H](NS(=O)(=O)c1ccc([N-]S(C)(=O)=O)c(F)c1)C(=O)[O-]	ZINC000580689793	530618586	/nfs/dbraw/zinc/61/85/86/530618586.db2.gz	FPTUCRJROONTIZ-LBPRGKRZSA-N	-2	3	380.419	0.895	20	30		GCEDHL
CC(F)(F)C[N-]S(=O)(=O)CCCS(=O)(=O)[N-]c1cccc(C#N)n1	ZINC000594637606	530875086	/nfs/dbraw/zinc/87/50/86/530875086.db2.gz	HNJDNJOGYLKZCA-UHFFFAOYSA-N	-2	3	382.414	0.660	20	30		GCEDHL
N#Cc1ccc(S(=O)(=O)[N-][C@H](CCC(N)=O)C(=O)[O-])c(C(F)(F)F)c1	ZINC000275047314	530906253	/nfs/dbraw/zinc/90/62/53/530906253.db2.gz	HSNKCRKAMVNWOS-SECBINFHSA-N	-2	3	379.316	0.574	20	30		GCEDHL
COCC[C@@](C)(C#N)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F	ZINC000508069730	530909548	/nfs/dbraw/zinc/90/95/48/530909548.db2.gz	SATGMMJQYSPYGK-ZDUSSCGKSA-N	-2	3	379.435	0.794	20	30		GCEDHL
Cc1[nH]c(=O)sc1S(=O)(=O)[N-]CCNC(=O)c1ccc(C#N)c([O-])c1	ZINC000443053971	530889194	/nfs/dbraw/zinc/88/91/94/530889194.db2.gz	CIFBDMPTNOLHBQ-UHFFFAOYSA-N	-2	3	382.423	0.443	20	30		GCEDHL
CC#CC[C@@H](NS(=O)(=O)c1ccc([N-]S(C)(=O)=O)c(F)c1)C(=O)[O-]	ZINC000275052182	531008399	/nfs/dbraw/zinc/00/83/99/531008399.db2.gz	SOUUZOXMPGDZNK-GFCCVEGCSA-N	-2	3	378.403	0.342	20	30		GCEDHL
CC#CC[C@@H]([N-]S(=O)(=O)c1cc(C(=O)OC)sc1C(=O)OC)C(=O)[O-]	ZINC000275029903	531008465	/nfs/dbraw/zinc/00/84/65/531008465.db2.gz	PVSJSFUPAPHDLH-MRVPVSSYSA-N	-2	3	389.407	0.466	20	30		GCEDHL
Cc1nc([N-]S(=O)(=O)CCCS(=O)(=O)[N-]CC(C)(F)F)ccc1C#N	ZINC000573624602	531085592	/nfs/dbraw/zinc/08/55/92/531085592.db2.gz	NXBPUTVCZAETFQ-UHFFFAOYSA-N	-2	3	396.441	0.968	20	30		GCEDHL
Cc1ccc(C#N)cc1S(=O)(=O)[N-]C(=O)COc1cccc(-c2nnn[n-]2)c1	ZINC000737306108	598976735	/nfs/dbraw/zinc/97/67/35/598976735.db2.gz	NNONKOBYXFPWCJ-UHFFFAOYSA-N	-2	3	398.404	0.931	20	30		GCEDHL
Cc1ccc(C#N)cc1S(=O)(=O)[N-]C(=O)COc1cccc(-c2nn[n-]n2)c1	ZINC000737306108	598976737	/nfs/dbraw/zinc/97/67/37/598976737.db2.gz	NNONKOBYXFPWCJ-UHFFFAOYSA-N	-2	3	398.404	0.931	20	30		GCEDHL
N#Cc1[n-]c(NC(=O)C[C@@H]2CN(Cc3ccccc3)CCO2)nc1-c1nn[n-]n1	ZINC000822815724	599315771	/nfs/dbraw/zinc/31/57/71/599315771.db2.gz	YZQRWGYIBSYLAD-CYBMUJFWSA-N	-2	3	393.411	0.691	20	30		GCEDHL
CN(C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)c1nc(CC(=O)[O-])cs1	ZINC000737321210	600474548	/nfs/dbraw/zinc/47/45/48/600474548.db2.gz	CEEJPXNYMULXHA-UHFFFAOYSA-N	-2	3	394.434	0.472	20	30		GCEDHL
Cc1noc(C)c1S(=O)(=O)[N-]CC(=O)O[C@@H](C(=O)[O-])c1ccc(C#N)cc1	ZINC000738944869	600607102	/nfs/dbraw/zinc/60/71/02/600607102.db2.gz	JVDSHXPSQICABX-CQSZACIVSA-N	-2	3	393.377	0.811	20	30		GCEDHL
O=C([O-])CCN(C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)C1CCOCC1	ZINC000767038721	600966201	/nfs/dbraw/zinc/96/62/01/600966201.db2.gz	HGZXNJNDLOXTPZ-UHFFFAOYSA-N	-2	3	395.437	0.207	20	30		GCEDHL
C#CCN1CCN(C(=O)CN(CC(=O)[O-])Cc2cc(Cl)ccc2[O-])CC1	ZINC000825618744	601165374	/nfs/dbraw/zinc/16/53/74/601165374.db2.gz	FHTCBTKYKQRFGJ-UHFFFAOYSA-N	-2	3	379.844	0.710	20	30		GCEDHL
C[C@H](CC(=O)N[C@@H](CC(=O)[O-])C1CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827225655	601525529	/nfs/dbraw/zinc/52/55/29/601525529.db2.gz	ASNBYDODONQNTD-MFKMUULPSA-N	-2	3	379.438	0.873	20	30		GCEDHL
O=C([O-])[C@@H](NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)C1CCCCC1	ZINC000833110542	601752394	/nfs/dbraw/zinc/75/23/94/601752394.db2.gz	SZCITLHQFJNHCT-HNNXBMFYSA-N	-2	3	379.438	0.875	20	30		GCEDHL
CCOC[C@H](C(=O)[O-])N(C)C(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000829948896	604718595	/nfs/dbraw/zinc/71/85/95/604718595.db2.gz	WNKCCRIGLDBIMQ-WCQYABFASA-N	-2	3	397.453	0.452	20	30		GCEDHL
C[C@H](CC(=O)N[C@@H](CC(F)F)C(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000833514760	604995354	/nfs/dbraw/zinc/99/53/54/604995354.db2.gz	ZYYWHUBDZZGTOL-SCZZXKLOSA-N	-2	3	389.380	0.728	20	30		GCEDHL
Cn1cc(C#N)cc1C(=O)[N-]S(=O)(=O)c1ccc(-c2nnn[n-]2)c(Cl)c1	ZINC000822664862	606410301	/nfs/dbraw/zinc/41/03/01/606410301.db2.gz	BXQCXASTATZEPW-UHFFFAOYSA-N	-2	3	391.800	0.849	20	30		GCEDHL
Cn1cc(C#N)cc1C(=O)[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)c(Cl)c1	ZINC000822664862	606410303	/nfs/dbraw/zinc/41/03/03/606410303.db2.gz	BXQCXASTATZEPW-UHFFFAOYSA-N	-2	3	391.800	0.849	20	30		GCEDHL
N#Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)c(Cl)c2)[nH]1	ZINC000826384404	607778096	/nfs/dbraw/zinc/77/80/96/607778096.db2.gz	UDNHMKCOSOUOII-UHFFFAOYSA-N	-2	3	377.773	0.839	20	30		GCEDHL
N#Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)c(Cl)c2)[nH]1	ZINC000826384404	607778097	/nfs/dbraw/zinc/77/80/97/607778097.db2.gz	UDNHMKCOSOUOII-UHFFFAOYSA-N	-2	3	377.773	0.839	20	30		GCEDHL
Cc1cc(C([O-])=C(C#N)C(=O)NC2CC2)nn1-c1cccc(-c2nnn[n-]2)c1	ZINC000826257022	609141231	/nfs/dbraw/zinc/14/12/31/609141231.db2.gz	KHWAMSGPZHKQKH-CQSZACIVSA-N	-2	3	376.380	0.962	20	30		GCEDHL
Cc1cc(C([O-])=C(C#N)C(=O)NC2CC2)nn1-c1cccc(-c2nn[n-]n2)c1	ZINC000826257022	609141233	/nfs/dbraw/zinc/14/12/33/609141233.db2.gz	KHWAMSGPZHKQKH-CQSZACIVSA-N	-2	3	376.380	0.962	20	30		GCEDHL
COCCNC(=O)C(C#N)=C([O-])c1cc(C)n(-c2cccc(-c3nnn[n-]3)c2)n1	ZINC000826160126	609141326	/nfs/dbraw/zinc/14/13/26/609141326.db2.gz	GCDPKCVEZKDITQ-CQSZACIVSA-N	-2	3	394.395	0.446	20	30		GCEDHL
COCCNC(=O)C(C#N)=C([O-])c1cc(C)n(-c2cccc(-c3nn[n-]n3)c2)n1	ZINC000826160126	609141328	/nfs/dbraw/zinc/14/13/28/609141328.db2.gz	GCDPKCVEZKDITQ-CQSZACIVSA-N	-2	3	394.395	0.446	20	30		GCEDHL
O=C([O-])c1csc(CNC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)n1	ZINC000738467353	640173229	/nfs/dbraw/zinc/17/32/29/640173229.db2.gz	XQTGHNBJYVDWEI-UHFFFAOYSA-N	-2	3	380.407	0.196	20	30		GCEDHL
CC[C@H](C)S(=O)(=O)[N-]C(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000785097484	641303640	/nfs/dbraw/zinc/30/36/40/641303640.db2.gz	NYYKBUFUXLQIGG-QWRGUYRKSA-N	-2	3	387.483	0.748	20	30		GCEDHL
N#Cc1ccc(S(=O)(=O)[N-]C(=O)c2c[nH]c(-c3nnn[n-]3)c2)cc1Cl	ZINC000826386264	642057777	/nfs/dbraw/zinc/05/77/77/642057777.db2.gz	WRASKWCDHLANAG-UHFFFAOYSA-N	-2	3	377.773	0.839	20	30		GCEDHL
N#Cc1ccc(S(=O)(=O)[N-]C(=O)c2c[nH]c(-c3nn[n-]n3)c2)cc1Cl	ZINC000826386264	642057780	/nfs/dbraw/zinc/05/77/80/642057780.db2.gz	WRASKWCDHLANAG-UHFFFAOYSA-N	-2	3	377.773	0.839	20	30		GCEDHL
N#Cc1cn(CCNC(=O)c2cc([O-])cc(Br)c2)c(=O)[n-]c1=O	ZINC001167527379	1186370989	/nfs/dbraw/zinc/37/09/89/1186370989.db2.gz	NQMCEUUBFAWLKV-UHFFFAOYSA-N	-2	3	379.170	0.719	20	30		GCEDHL
CC(C[N-]S(=O)(=O)c1ccc(C#N)o1)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000294645890	1188072711	/nfs/dbraw/zinc/07/27/11/1188072711.db2.gz	QISMBERWUVDDLQ-UHFFFAOYSA-N	-2	3	398.422	0.509	20	30		GCEDHL
C=CCS(=O)(=O)[N-]C(=O)[C@@H](CCCC)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000772718120	1205417791	/nfs/dbraw/zinc/41/77/91/1205417791.db2.gz	MTHHPGCENRVCFX-CYBMUJFWSA-N	-2	3	399.494	0.916	20	30		GCEDHL
COC(=O)C(C)(C)CS(=O)(=O)[N-]C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000811137914	1205647211	/nfs/dbraw/zinc/64/72/11/1205647211.db2.gz	IQEIFEAUGRSUQG-UHFFFAOYSA-N	-2	3	397.453	0.854	20	30		GCEDHL
N#Cc1n[nH]cc1NC(=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21	ZINC001185542647	1205924669	/nfs/dbraw/zinc/92/46/69/1205924669.db2.gz	VQLPWDSACSJLHR-YFKPBYRVSA-N	-2	3	382.288	0.813	20	30		GCEDHL
O=C([O-])[C@]1(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CCc2ccccc21	ZINC000738466466	939058194	/nfs/dbraw/zinc/05/81/94/939058194.db2.gz	SFWLUUXOBCWFLW-IBGZPJMESA-N	-2	3	399.428	0.768	20	30		GCEDHL
C[C@H]1CC[C@@](NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)(C(=O)[O-])CC1	ZINC000851617158	939237323	/nfs/dbraw/zinc/23/73/23/939237323.db2.gz	QXTGVXMSTSXEII-QQVUYCAZSA-N	-2	3	379.438	0.875	20	30		GCEDHL
C[C@H](Oc1ccccc1-c1nnn[n-]1)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	ZINC000824746117	946924051	/nfs/dbraw/zinc/92/40/51/946924051.db2.gz	VLIDWRMKCVQDFQ-JTQLQIEISA-N	-2	3	378.414	0.630	20	30		GCEDHL
C[C@H](Oc1ccccc1-c1nn[n-]n1)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	ZINC000824746117	946924056	/nfs/dbraw/zinc/92/40/56/946924056.db2.gz	VLIDWRMKCVQDFQ-JTQLQIEISA-N	-2	3	378.414	0.630	20	30		GCEDHL
C[C@@H](NC(=O)CCn1cc(C#N)c(=O)[n-]c1=O)c1cccc(-c2nnn[n-]2)c1	ZINC001575277855	949754948	/nfs/dbraw/zinc/75/49/48/949754948.db2.gz	RWFZNQZCPPPYKK-SNVBAGLBSA-N	-2	3	380.368	0.268	20	30		GCEDHL
C[C@@H](NC(=O)CCn1cc(C#N)c(=O)[n-]c1=O)c1cccc(-c2nn[n-]n2)c1	ZINC001575277855	949754967	/nfs/dbraw/zinc/75/49/67/949754967.db2.gz	RWFZNQZCPPPYKK-SNVBAGLBSA-N	-2	3	380.368	0.268	20	30		GCEDHL
CC(C)[C@H](CNC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-]	ZINC000848452956	955742410	/nfs/dbraw/zinc/74/24/10/955742410.db2.gz	VWPNJXNUPBWDDM-YPMHNXCESA-N	-2	3	381.454	0.977	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2C[C@H]3COC[C@@]3(C(=O)[O-])C2)ccc1F	ZINC001588465076	958494507	/nfs/dbraw/zinc/49/45/07/958494507.db2.gz	GPBLZIOVICDZEC-SJCJKPOMSA-N	-2	3	398.412	0.463	20	30		GCEDHL
CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC(C(=O)[O-])C1	ZINC001603639921	973977859	/nfs/dbraw/zinc/97/78/59/973977859.db2.gz	FOVWQUJLLSOATG-CYBMUJFWSA-N	-2	3	379.438	0.827	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2C[C@H](C(=O)[O-])C[C@H](O)C2)ccc1F	ZINC001588847531	984364491	/nfs/dbraw/zinc/36/44/91/984364491.db2.gz	CCZOOIFBDLLSOV-NEPJUHHUSA-N	-2	3	386.401	0.198	20	30		GCEDHL
CC#CC[C@H]([N-]S(=O)(=O)c1cc(Cl)cc(C(=O)NC)c1OC)C(=O)[O-]	ZINC000560419169	530264845	/nfs/dbraw/zinc/26/48/45/530264845.db2.gz	HQKSITQPIJSSOZ-NSHDSACASA-N	-2	3	388.829	0.853	20	30		GCEDHL
N#Cc1ccc(S(=O)(=O)[N-]CC[N-]S(=O)(=O)c2ccc(F)cc2F)o1	ZINC000553895999	530815643	/nfs/dbraw/zinc/81/56/43/530815643.db2.gz	RBHPWUAOSIUSKH-UHFFFAOYSA-N	-2	3	391.377	0.686	20	30		GCEDHL
CC(F)(F)C[N-]S(=O)(=O)CCCS(=O)(=O)[N-]c1ccc(C#N)cn1	ZINC000570342736	531067214	/nfs/dbraw/zinc/06/72/14/531067214.db2.gz	CAFIZLVJBZIDAZ-UHFFFAOYSA-N	-2	3	382.414	0.660	20	30		GCEDHL
N#Cc1[n-]c(NC(=O)[C@H]2CN(Cc3ccccc3)CCO2)nc1-c1nn[n-]n1	ZINC000737706464	599055580	/nfs/dbraw/zinc/05/55/80/599055580.db2.gz	XTUYWURGMPHRLZ-CYBMUJFWSA-N	-2	3	379.384	0.301	20	30		GCEDHL
Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)Nc1nc(C#N)c(-c2nn[nH]n2)[n-]1	ZINC000737488268	598259207	/nfs/dbraw/zinc/25/92/07/598259207.db2.gz	NAMXWYOMTKJXFZ-UHFFFAOYSA-N	-2	3	379.344	0.008	20	30		GCEDHL
COCCN(CC(=O)[O-])C(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000769464199	600885133	/nfs/dbraw/zinc/88/51/33/600885133.db2.gz	IPYYCFGWXFRWLD-NSHDSACASA-N	-2	3	383.426	0.063	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCO[C@H](CC(=O)[O-])C2)ccc1F	ZINC000269032992	601740144	/nfs/dbraw/zinc/74/01/44/601740144.db2.gz	NQLPALKQLMWJFH-GFCCVEGCSA-N	-2	3	386.401	0.606	20	30		GCEDHL
O=C([O-])c1cccc(CCNC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)c1	ZINC000777383527	604548280	/nfs/dbraw/zinc/54/82/80/604548280.db2.gz	RXZBHDYCYYEILN-UHFFFAOYSA-N	-2	3	387.417	0.782	20	30		GCEDHL
C[C@H](CC(=O)N[C@H](CC(F)F)C(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000833514759	604995042	/nfs/dbraw/zinc/99/50/42/604995042.db2.gz	ZYYWHUBDZZGTOL-PSASIEDQSA-N	-2	3	389.380	0.728	20	30		GCEDHL
C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2nn(C)cc2-c2nnn[n-]2)c1	ZINC000819751664	606708554	/nfs/dbraw/zinc/70/85/54/606708554.db2.gz	ZADRWBGYOOMUFD-UHFFFAOYSA-N	-2	3	388.413	0.317	20	30		GCEDHL
Cn1cc(C#N)c([N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)cc2[N+](=O)[O-])n1	ZINC000822665318	606711648	/nfs/dbraw/zinc/71/16/48/606711648.db2.gz	NUKDGJFOKQMYDS-UHFFFAOYSA-N	-2	3	375.330	0.181	20	30		GCEDHL
Cn1cc(C#N)c([N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)cc2[N+](=O)[O-])n1	ZINC000822665318	606711650	/nfs/dbraw/zinc/71/16/50/606711650.db2.gz	NUKDGJFOKQMYDS-UHFFFAOYSA-N	-2	3	375.330	0.181	20	30		GCEDHL
C[C@H]1CC(=NC(=O)CCc2[nH]c(=O)n(-c3ccc(-c4nnn[n-]4)cc3)c2[O-])NO1	ZINC000824883085	608208889	/nfs/dbraw/zinc/20/88/89/608208889.db2.gz	FMVWNUSVGCRMLJ-JOYOIKCWSA-N	-2	3	398.383	0.310	20	30		GCEDHL
CC(=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc([O-])c(Cl)c1	ZINC000768785056	640760075	/nfs/dbraw/zinc/76/00/75/640760075.db2.gz	YNSANUJUWBMTFI-UHFFFAOYSA-N	-2	3	386.817	0.146	20	30		GCEDHL
C[C@@H](CC(=O)[N-]S(=O)(=O)C1CCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000774304865	640886103	/nfs/dbraw/zinc/88/61/03/640886103.db2.gz	LBSVLFCUFMWVNB-JTQLQIEISA-N	-2	3	385.467	0.502	20	30		GCEDHL
C#CCOCCC(=O)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000784895617	641296439	/nfs/dbraw/zinc/29/64/39/641296439.db2.gz	DYBGKOICPLHSGJ-UHFFFAOYSA-N	-2	3	378.403	0.042	20	30		GCEDHL
COC(=O)c1c[n-]c(C(=O)OC)c1[N-]S(=O)(=O)c1cnc(C)c(C#N)c1	ZINC000427289520	1195523999	/nfs/dbraw/zinc/52/39/99/1195523999.db2.gz	RCFTVQFMXWYWLH-UHFFFAOYSA-N	-2	3	378.366	0.964	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCOC[C@H]2CC(=O)[O-])ccc1F	ZINC000367458245	971548546	/nfs/dbraw/zinc/54/85/46/971548546.db2.gz	ZEBQBAQKKRXQJB-GFCCVEGCSA-N	-2	3	386.401	0.606	20	30		GCEDHL
C#CCN(CC(=O)[O-])C(=O)C1([N-]S(=O)(=O)c2c(C)noc2C)CCCC1	ZINC001573318997	958468962	/nfs/dbraw/zinc/46/89/62/958468962.db2.gz	SPILZSXBEMTZEG-UHFFFAOYSA-N	-2	3	383.426	0.429	20	30		GCEDHL
C#CC[C@H](NC(=O)[C@@H](CCCC)/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-]	ZINC001588398158	983411111	/nfs/dbraw/zinc/41/11/11/983411111.db2.gz	DVPQMDWUMQELAT-KGLIPLIRSA-N	-2	3	391.449	0.877	20	30		GCEDHL
C#CCN1CCC[C@@H](NC(=O)c2ccc(-n3[n-]c(CC(=O)[O-])cc3=O)cc2)C1	ZINC001588476922	983513585	/nfs/dbraw/zinc/51/35/85/983513585.db2.gz	SDCBKDNFFJEWBK-OAHLLOKOSA-N	-2	3	382.420	0.620	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2C[C@H](O)C[C@@H](C(=O)[O-])C2)ccc1F	ZINC001588847534	984364709	/nfs/dbraw/zinc/36/47/09/984364709.db2.gz	CCZOOIFBDLLSOV-VXGBXAGGSA-N	-2	3	386.401	0.198	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H](C(=O)[O-])c2ccnn2C)ccc1F	ZINC001588847868	984367167	/nfs/dbraw/zinc/36/71/67/984367167.db2.gz	POEUBEXCQPZOML-AWEZNQCLSA-N	-2	3	396.400	0.579	20	30		GCEDHL
C=CCOC[C@H]([N-]S(=O)(=O)c1cc(C(=O)OCC)ccc1F)C(=O)[O-]	ZINC001588866250	984423982	/nfs/dbraw/zinc/42/39/82/984423982.db2.gz	KKJRQLLWJBDSDN-LBPRGKRZSA-N	-2	3	375.374	0.937	20	30		GCEDHL
C=CCOC[C@@H](NC(=O)NCc1ccc(S(=O)(=O)[N-]C)s1)C(=O)[O-]	ZINC000569419378	530233661	/nfs/dbraw/zinc/23/36/61/530233661.db2.gz	JKIOFUGANIHHQT-SNVBAGLBSA-N	-2	3	377.444	0.111	20	30		GCEDHL
CC#CC[C@@H]([N-]S(=O)(=O)c1cc(Cl)cc(C(=O)NC)c1OC)C(=O)[O-]	ZINC000560419168	530264819	/nfs/dbraw/zinc/26/48/19/530264819.db2.gz	HQKSITQPIJSSOZ-LLVKDONJSA-N	-2	3	388.829	0.853	20	30		GCEDHL
C=CCOC[C@@H](NS(=O)(=O)c1ccc([N-]S(C)(=O)=O)c(F)c1)C(=O)[O-]	ZINC000517367424	530960579	/nfs/dbraw/zinc/96/05/79/530960579.db2.gz	YFCNLBWRJMAOGA-GFCCVEGCSA-N	-2	3	396.418	0.131	20	30		GCEDHL
CC#CC[C@H](NS(=O)(=O)c1ccc([N-]S(=O)(=O)CC)c(F)c1)C(=O)[O-]	ZINC000275079977	531008204	/nfs/dbraw/zinc/00/82/04/531008204.db2.gz	YKACIEHTTUCBPM-ZDUSSCGKSA-N	-2	3	392.430	0.732	20	30		GCEDHL
C=CC[C@@H](NS(=O)(=O)c1ccc([N-]S(=O)(=O)CC)c(F)c1)C(=O)[O-]	ZINC000274949309	531008454	/nfs/dbraw/zinc/00/84/54/531008454.db2.gz	SKCAPBLXHKBUHG-GFCCVEGCSA-N	-2	3	380.419	0.895	20	30		GCEDHL
N#Cc1ccc(S(=O)(=O)[N-][C@@H](CCC(N)=O)C(=O)[O-])c(C(F)(F)F)c1	ZINC000275047315	531151071	/nfs/dbraw/zinc/15/10/71/531151071.db2.gz	HSNKCRKAMVNWOS-VIFPVBQESA-N	-2	3	379.316	0.574	20	30		GCEDHL
Cc1ccc(-c2nnn[n-]2)cc1S(=O)(=O)[N-]C(=O)COc1cccc(C#N)c1	ZINC000737299518	598976192	/nfs/dbraw/zinc/97/61/92/598976192.db2.gz	RFKFMGXZDAVXNT-UHFFFAOYSA-N	-2	3	398.404	0.931	20	30		GCEDHL
Cc1ccc(-c2nn[n-]n2)cc1S(=O)(=O)[N-]C(=O)COc1cccc(C#N)c1	ZINC000737299518	598976194	/nfs/dbraw/zinc/97/61/94/598976194.db2.gz	RFKFMGXZDAVXNT-UHFFFAOYSA-N	-2	3	398.404	0.931	20	30		GCEDHL
C[C@H](NC(=O)c1[nH]nc2ccccc21)C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000736116876	598604348	/nfs/dbraw/zinc/60/43/48/598604348.db2.gz	OWDYVHIPYPHKEM-ZETCQYMHSA-N	-2	3	391.355	0.095	20	30		GCEDHL
CC(C)[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCO[C@H](C(=O)[O-])C1	ZINC000736507775	599945137	/nfs/dbraw/zinc/94/51/37/599945137.db2.gz	WZEPYGVWFNTKPB-JSGCOSHPSA-N	-2	3	395.437	0.062	20	30		GCEDHL
O=C([O-])[C@@H]1c2ccccc2CCN1C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000767040975	601474046	/nfs/dbraw/zinc/47/40/46/601474046.db2.gz	GNIFWLKYIUTXAD-KRWDZBQOSA-N	-2	3	399.428	0.936	20	30		GCEDHL
CC(C)[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCC(C)(C)C(=O)[O-]	ZINC000827091768	601712693	/nfs/dbraw/zinc/71/26/93/601712693.db2.gz	BGMZTBQQTNHXQT-ZDUSSCGKSA-N	-2	3	381.454	0.977	20	30		GCEDHL
O=C([O-])[C@H](NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)c1ccccc1F	ZINC000776666334	601737558	/nfs/dbraw/zinc/73/75/58/601737558.db2.gz	OHNXLCAMOWQPKI-OAHLLOKOSA-N	-2	3	391.380	0.806	20	30		GCEDHL
CC(C)OC[C@@H](C(=O)[O-])N(C)C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827002528	604433601	/nfs/dbraw/zinc/43/36/01/604433601.db2.gz	YUVDALKDDHDBLF-LBPRGKRZSA-N	-2	3	383.426	0.062	20	30		GCEDHL
CC(C)[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NC1CN(C(=O)[O-])C1	ZINC000738872428	604760736	/nfs/dbraw/zinc/76/07/36/604760736.db2.gz	BJGZOHWWFZYMJP-ZDUSSCGKSA-N	-2	3	380.426	0.228	20	30		GCEDHL
Cn1cc(-c2nnn[n-]2)c([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)n1	ZINC000822622790	607155936	/nfs/dbraw/zinc/15/59/36/607155936.db2.gz	JDXIMTJCNLHGSL-UHFFFAOYSA-N	-2	3	375.330	0.181	20	30		GCEDHL
C=CCNC(=O)C(C#N)=C([O-])c1cc(C)n(-c2cccc(-c3nnn[n-]3)c2)n1	ZINC000823919569	609140365	/nfs/dbraw/zinc/14/03/65/609140365.db2.gz	KFZHZYRBHOACJJ-CQSZACIVSA-N	-2	3	376.380	0.986	20	30		GCEDHL
C=CCNC(=O)C(C#N)=C([O-])c1cc(C)n(-c2cccc(-c3nn[n-]n3)c2)n1	ZINC000823919569	609140366	/nfs/dbraw/zinc/14/03/66/609140366.db2.gz	KFZHZYRBHOACJJ-CQSZACIVSA-N	-2	3	376.380	0.986	20	30		GCEDHL
COCCNC(=O)C(C#N)=C([O-])c1cc(C)n(-c2cccc(-c3nnn[n-]3)c2)n1	ZINC000826160125	609140862	/nfs/dbraw/zinc/14/08/62/609140862.db2.gz	GCDPKCVEZKDITQ-AWEZNQCLSA-N	-2	3	394.395	0.446	20	30		GCEDHL
COCCNC(=O)C(C#N)=C([O-])c1cc(C)n(-c2cccc(-c3nn[n-]n3)c2)n1	ZINC000826160125	609140863	/nfs/dbraw/zinc/14/08/63/609140863.db2.gz	GCDPKCVEZKDITQ-AWEZNQCLSA-N	-2	3	394.395	0.446	20	30		GCEDHL
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000744086713	640262233	/nfs/dbraw/zinc/26/22/33/640262233.db2.gz	XUZBPCKQSBQQRS-LLVKDONJSA-N	-2	3	387.483	0.606	20	30		GCEDHL
C=CCCO[C@@H](C)C(=O)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000772760505	640849151	/nfs/dbraw/zinc/84/91/51/640849151.db2.gz	XEPSDMUXTNINFH-JTQLQIEISA-N	-2	3	394.446	0.983	20	30		GCEDHL
N#Cc1cn(C2CN(C(=O)c3c[n-]c4cc(F)c(F)cc4c3=O)C2)c(=O)[n-]c1=O	ZINC001648790930	1184472695	/nfs/dbraw/zinc/47/26/95/1184472695.db2.gz	ZINAIFRPSDECJL-UHFFFAOYSA-N	-2	3	399.313	0.637	20	30		GCEDHL
C#CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)C(=O)[N-]C2=O	ZINC000731596445	1201489754	/nfs/dbraw/zinc/48/97/54/1201489754.db2.gz	JTQFBUQSZBVBTH-UHFFFAOYSA-N	-2	3	383.385	0.734	20	30		GCEDHL
O=C([O-])COc1cccc(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)c1	ZINC000746372234	1201914535	/nfs/dbraw/zinc/91/45/35/1201914535.db2.gz	NRSBMVHNRQUJHI-UHFFFAOYSA-N	-2	3	389.389	0.827	20	30		GCEDHL
C=C[C@@H]1C[C@]1(Nc1cc(F)cc(-c2nnn[n-]2)c1)C(=O)[N-]S(=O)(=O)C1CC1	ZINC001170749022	1205691901	/nfs/dbraw/zinc/69/19/01/1205691901.db2.gz	RCYAQNGTNKWVRH-QLJPJBMISA-N	-2	3	392.416	0.971	20	30		GCEDHL
C=C[C@@H]1C[C@]1(Nc1cc(F)cc(-c2nn[n-]n2)c1)C(=O)[N-]S(=O)(=O)C1CC1	ZINC001170749022	1205691902	/nfs/dbraw/zinc/69/19/02/1205691902.db2.gz	RCYAQNGTNKWVRH-QLJPJBMISA-N	-2	3	392.416	0.971	20	30		GCEDHL
Cn1cc(NC(=O)[C@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)c(C#N)n1	ZINC001185541227	1205924534	/nfs/dbraw/zinc/92/45/34/1205924534.db2.gz	HHYJHAIVEBFGKQ-LURJTMIESA-N	-2	3	396.315	0.824	20	30		GCEDHL
C[C@](NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)(C(=O)[O-])c1ccccc1	ZINC000766963053	939084154	/nfs/dbraw/zinc/08/41/54/939084154.db2.gz	QUMXKDVXKVKWGG-GOSISDBHSA-N	-2	3	387.417	0.841	20	30		GCEDHL
CN1CCN([C@@H](C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)c2ccccc2)CC1	ZINC001571312481	946494509	/nfs/dbraw/zinc/49/45/09/946494509.db2.gz	FIYXTPJBCFOWFB-OAHLLOKOSA-N	-2	3	392.427	0.389	20	30		GCEDHL
N#CC1(CS(=O)(=O)[N-]C(=O)COc2ccccc2-c2nnn[n-]2)CCCC1	ZINC000826380379	948176741	/nfs/dbraw/zinc/17/67/41/948176741.db2.gz	YFKLLEGXJLIYQJ-UHFFFAOYSA-N	-2	3	390.425	0.775	20	30		GCEDHL
N#CC1(CS(=O)(=O)[N-]C(=O)COc2ccccc2-c2nn[n-]n2)CCCC1	ZINC000826380379	948176747	/nfs/dbraw/zinc/17/67/47/948176747.db2.gz	YFKLLEGXJLIYQJ-UHFFFAOYSA-N	-2	3	390.425	0.775	20	30		GCEDHL
C[C@H](NC(=O)CCn1cc(C#N)c(=O)[n-]c1=O)c1cccc(-c2nnn[n-]2)c1	ZINC001575277852	949754512	/nfs/dbraw/zinc/75/45/12/949754512.db2.gz	RWFZNQZCPPPYKK-JTQLQIEISA-N	-2	3	380.368	0.268	20	30		GCEDHL
C[C@H](NC(=O)CCn1cc(C#N)c(=O)[n-]c1=O)c1cccc(-c2nn[n-]n2)c1	ZINC001575277852	949754529	/nfs/dbraw/zinc/75/45/29/949754529.db2.gz	RWFZNQZCPPPYKK-JTQLQIEISA-N	-2	3	380.368	0.268	20	30		GCEDHL
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H]1CCCCN(CC(=O)[O-])C1=O	ZINC001594247858	959596897	/nfs/dbraw/zinc/59/68/97/959596897.db2.gz	OTBTVRXQUJGNEX-HNNXBMFYSA-N	-2	3	388.424	0.790	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2C[C@@H](C)O[C@H](C(=O)[O-])C2)ccc1F	ZINC000271985892	962785527	/nfs/dbraw/zinc/78/55/27/962785527.db2.gz	XXUNWIDVBANPHU-MFKMUULPSA-N	-2	3	386.401	0.604	20	30		GCEDHL
C[C@@H](NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)c1ncc(C(=O)[O-])s1	ZINC001593031155	980307168	/nfs/dbraw/zinc/30/71/68/980307168.db2.gz	SFBHLELBMNCIRT-MRVPVSSYSA-N	-2	3	394.434	0.757	20	30		GCEDHL
C#CC[C@@H](CO)[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(F)c1Br	ZINC001588395210	983404800	/nfs/dbraw/zinc/40/48/00/983404800.db2.gz	QVQXVXQZSNDIAM-QMMMGPOBSA-N	-2	3	380.191	0.949	20	30		GCEDHL
C#CC[C@H](CO)[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(F)c1Br	ZINC001588395209	983404864	/nfs/dbraw/zinc/40/48/64/983404864.db2.gz	QVQXVXQZSNDIAM-MRVPVSSYSA-N	-2	3	380.191	0.949	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)NCc2ocnc2C(=O)[O-])ccc1F	ZINC001588847941	984367854	/nfs/dbraw/zinc/36/78/54/984367854.db2.gz	VDIYXQHWIGARLO-UHFFFAOYSA-N	-2	3	383.357	0.906	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@](CC)(COC)C(=O)[O-])ccc1F	ZINC001588847974	984368551	/nfs/dbraw/zinc/36/85/51/984368551.db2.gz	XPMWQTLXEJFKCP-MRXNPFEDSA-N	-2	3	388.417	0.900	20	30		GCEDHL
CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]C2CCN(CC#N)CC2)c(F)c1	ZINC000609334375	530178121	/nfs/dbraw/zinc/17/81/21/530178121.db2.gz	OKCOYIYPCYHXPE-UHFFFAOYSA-N	-2	3	390.462	0.463	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@]2(C(=O)[O-])CCSC2)ccc1F	ZINC000271889538	531006408	/nfs/dbraw/zinc/00/64/08/531006408.db2.gz	HRAPOHKMCSIVRU-OAHLLOKOSA-N	-2	3	388.442	0.980	20	30		GCEDHL
C=CCN(CC(=O)[O-])S(=O)(=O)c1ccc([N-]S(=O)(=O)CC)cc1OC	ZINC000275309674	531008102	/nfs/dbraw/zinc/00/81/02/531008102.db2.gz	NYXQVMKYMVXBTA-UHFFFAOYSA-N	-2	3	392.455	0.718	20	30		GCEDHL
CC#CC[C@@H]([N-]S(=O)(=O)c1cc(S(C)(=O)=O)sc1Cl)C(=O)[O-]	ZINC000274965257	531008310	/nfs/dbraw/zinc/00/83/10/531008310.db2.gz	IBFISIJPTIOKTP-SSDOTTSWSA-N	-2	3	385.872	0.950	20	30		GCEDHL
CC(=O)NCCN(C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)[C@H](C)C(=O)[O-]	ZINC000592372358	597695654	/nfs/dbraw/zinc/69/56/54/597695654.db2.gz	RLBVHEXNUKYFMO-GFCCVEGCSA-N	-2	3	376.413	0.646	20	30		GCEDHL
CC(=O)NCCN(C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)[C@@H](C)C(=O)[O-]	ZINC000592372359	597695692	/nfs/dbraw/zinc/69/56/92/597695692.db2.gz	RLBVHEXNUKYFMO-LBPRGKRZSA-N	-2	3	376.413	0.646	20	30		GCEDHL
N#Cc1[n-]c(NC(=O)CCNC(=O)c2[nH]nc3ccccc32)nc1-c1nn[n-]n1	ZINC000737703865	598556604	/nfs/dbraw/zinc/55/66/04/598556604.db2.gz	BZLMYONZYRDBAJ-UHFFFAOYSA-N	-2	3	391.355	0.096	20	30		GCEDHL
C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(-c3nn[n-]n3)cn2)c1	ZINC000735431863	598637042	/nfs/dbraw/zinc/63/70/42/598637042.db2.gz	JPXFFBUWAHYPPY-UHFFFAOYSA-N	-2	3	385.409	0.978	20	30		GCEDHL
C#CCOc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)cc2)cc1	ZINC000819709517	599619650	/nfs/dbraw/zinc/61/96/50/599619650.db2.gz	HUBJELDMBOQBFO-UHFFFAOYSA-N	-2	3	383.389	0.997	20	30		GCEDHL
C#CCOc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)cc2)cc1	ZINC000819709517	599619651	/nfs/dbraw/zinc/61/96/51/599619651.db2.gz	HUBJELDMBOQBFO-UHFFFAOYSA-N	-2	3	383.389	0.997	20	30		GCEDHL
CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NC[C@@H](C)C(=O)[O-]	ZINC000736428152	599780232	/nfs/dbraw/zinc/78/02/32/599780232.db2.gz	UQZFXSVXZOJALM-YPMHNXCESA-N	-2	3	381.454	0.977	20	30		GCEDHL
O=C([O-])CCN(C[C@H]1CCCO1)C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000739717775	600492484	/nfs/dbraw/zinc/49/24/84/600492484.db2.gz	VSZBKOKDDOACRK-GFCCVEGCSA-N	-2	3	395.437	0.207	20	30		GCEDHL
CCCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N(CC#N)CC(=O)[O-])cc1	ZINC000737000860	600796171	/nfs/dbraw/zinc/79/61/71/600796171.db2.gz	FJVNDZUGOURBQH-UHFFFAOYSA-N	-2	3	389.455	0.827	20	30		GCEDHL
O=C([O-])[C@@H](CNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)c1ccccc1	ZINC000738467224	601074584	/nfs/dbraw/zinc/07/45/84/601074584.db2.gz	VOUXURIPQLFRLR-AWEZNQCLSA-N	-2	3	387.417	0.710	20	30		GCEDHL
CC(C)[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1C[C@H](C(=O)[O-])[C@H](C)C1	ZINC000828385317	601757396	/nfs/dbraw/zinc/75/73/96/601757396.db2.gz	HRZPGJLEZNPAEU-ZLDLUXBVSA-N	-2	3	393.465	0.929	20	30		GCEDHL
CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OCCNC(=O)[O-]	ZINC000736428967	602217571	/nfs/dbraw/zinc/21/75/71/602217571.db2.gz	XXCICRCOUFIWAZ-LBPRGKRZSA-N	-2	3	383.426	0.951	20	30		GCEDHL
CN(C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)c1ncc(C(=O)[O-])s1	ZINC000830485287	602337174	/nfs/dbraw/zinc/33/71/74/602337174.db2.gz	CRYUGTNUOQAOCR-UHFFFAOYSA-N	-2	3	380.407	0.543	20	30		GCEDHL
C[C@H](CC(=O)N1CCC[C@H]1CC(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827226661	604590328	/nfs/dbraw/zinc/59/03/28/604590328.db2.gz	ORFIHDOHPMVQTD-NEPJUHHUSA-N	-2	3	379.438	0.969	20	30		GCEDHL
O=C([O-])c1cccc2[nH]c(NC(=O)CN=C3[N-]S(=O)(=O)c4ccccc43)nc21	ZINC000833764212	604869517	/nfs/dbraw/zinc/86/95/17/604869517.db2.gz	BOIPWDMCGSXCAO-UHFFFAOYSA-N	-2	3	399.388	0.938	20	30		GCEDHL
C=CCNC(=O)C[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Br)cc1F	ZINC000833376890	605212606	/nfs/dbraw/zinc/21/26/06/605212606.db2.gz	UOVVFRXHCWGJST-UHFFFAOYSA-N	-2	3	395.206	0.867	20	30		GCEDHL
N#Cc1[n-]c(NC(=O)Cn2c(=O)c3ccccc3[n-]c2=S)nc1-c1nn[n-]n1	ZINC000822815254	606114217	/nfs/dbraw/zinc/11/42/17/606114217.db2.gz	NQKWHXWLWKBOMU-UHFFFAOYSA-N	-3	3	394.380	0.099	20	30		GCEDHL
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)n[nH]1	ZINC000822487013	606158341	/nfs/dbraw/zinc/15/83/41/606158341.db2.gz	XOBPFRUQJXZYET-UHFFFAOYSA-N	-2	3	378.360	0.454	20	30		GCEDHL
CCCCS(=O)(=O)[N-]C(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000744009764	640261751	/nfs/dbraw/zinc/26/17/51/640261751.db2.gz	VBZJMYWRLXKSKJ-LLVKDONJSA-N	-2	3	387.483	0.750	20	30		GCEDHL
C=CCOCCCC(=O)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000784896803	641297222	/nfs/dbraw/zinc/29/72/22/641297222.db2.gz	NZCBRERVPAKAKZ-UHFFFAOYSA-N	-2	3	394.446	0.985	20	30		GCEDHL
O=C([O-])[C@@H](CC(F)(F)F)NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000823339502	642025310	/nfs/dbraw/zinc/02/53/10/642025310.db2.gz	SCXIFMUCHNUOOZ-MRVPVSSYSA-N	-2	3	379.316	0.247	20	30		GCEDHL
N#C[C@H]1COCCN1C(=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21	ZINC001185550379	1205923686	/nfs/dbraw/zinc/92/36/86/1205923686.db2.gz	VLDQBGRBFORRNH-YUMQZZPRSA-N	-2	3	386.316	0.331	20	30		GCEDHL
C[C@H](CC(=O)NC1(C(=O)[O-])CCOCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000852960362	939242038	/nfs/dbraw/zinc/24/20/38/939242038.db2.gz	GFZOTOLSJQWEQH-LLVKDONJSA-N	-2	3	395.437	0.254	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCOC[C@@H]2CC(=O)[O-])ccc1F	ZINC000367458246	971548607	/nfs/dbraw/zinc/54/86/07/971548607.db2.gz	ZEBQBAQKKRXQJB-LBPRGKRZSA-N	-2	3	386.401	0.606	20	30		GCEDHL
Cc1cccc([C@H](NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C(=O)[O-])c1	ZINC001594392042	958740271	/nfs/dbraw/zinc/74/02/71/958740271.db2.gz	NRAREYHAYQXAKA-INIZCTEOSA-N	-2	3	387.417	0.976	20	30		GCEDHL
C#CC[C@@H](NC(=O)C[N-]S(=O)(=O)c1ccc(Br)s1)C(=O)[O-]	ZINC001573301902	962640211	/nfs/dbraw/zinc/64/02/11/962640211.db2.gz	GSLMYUYMHOQBOA-SSDOTTSWSA-N	-2	3	395.256	0.382	20	30		GCEDHL
C[C@H](CC(=O)N[C@H]1CCC[C@H]1C(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001588994055	962824489	/nfs/dbraw/zinc/82/44/89/962824489.db2.gz	LQFDXJFGUDFDRO-WZRBSPASSA-N	-2	3	379.438	0.873	20	30		GCEDHL
C[C@H](CC(=O)N[C@H]1C[C@@H]2C[C@]2(C(=O)[O-])C1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001592261414	977502208	/nfs/dbraw/zinc/50/22/08/977502208.db2.gz	BQVOCKFYHIJAOO-PAUBSPINSA-N	-2	3	391.449	0.873	20	30		GCEDHL
C[C@@H](CC(=O)OCC(=O)C(C)(C)C(=O)[O-])N=C1[N-]S(=O)(=O)c2ccccc21	ZINC001592428749	978052183	/nfs/dbraw/zinc/05/21/83/978052183.db2.gz	HADFGGCMUPKIEE-JTQLQIEISA-N	-2	3	396.421	0.727	20	30		GCEDHL
C#CC[C@H](CO)[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Br)cc1F	ZINC001588395754	983406359	/nfs/dbraw/zinc/40/63/59/983406359.db2.gz	SWCXARQRXKBZJG-SSDOTTSWSA-N	-2	3	380.191	0.949	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H](C(=O)[O-])c2ccn(C)n2)ccc1F	ZINC001588847505	984364859	/nfs/dbraw/zinc/36/48/59/984364859.db2.gz	BFXSUSFNDIANFQ-AWEZNQCLSA-N	-2	3	396.400	0.579	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCC[C@H](O)[C@H]2C(=O)[O-])ccc1F	ZINC001588847797	984366365	/nfs/dbraw/zinc/36/63/65/984366365.db2.gz	LMJPMEOINQQYLE-JSGCOSHPSA-N	-2	3	386.401	0.340	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](C(=O)[O-])c2ccnn2C)ccc1F	ZINC001588847869	984366952	/nfs/dbraw/zinc/36/69/52/984366952.db2.gz	POEUBEXCQPZOML-CQSZACIVSA-N	-2	3	396.400	0.579	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCSC[C@@H]2C(=O)[O-])ccc1F	ZINC001588847928	984367836	/nfs/dbraw/zinc/36/78/36/984367836.db2.gz	TZGKKFWBWQIKCB-GFCCVEGCSA-N	-2	3	388.442	0.932	20	30		GCEDHL
C=CCOC[C@H]([N-]S(=O)(=O)N=[S@@](=O)(c1ccccc1)N(C)C)C(=O)[O-]	ZINC001588866030	984421899	/nfs/dbraw/zinc/42/18/99/984421899.db2.gz	HHJUUARJEPIWAK-RZFZLAGVSA-N	-2	3	391.471	0.480	20	30		GCEDHL
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N[C@H](C(=O)[O-])C(C)C	ZINC001599941645	985462432	/nfs/dbraw/zinc/46/24/32/985462432.db2.gz	QONFUUQCSZWAIL-INIZCTEOSA-N	-2	3	377.397	0.977	20	30		GCEDHL
COCC[C@H](NC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-]	ZINC001599215999	997584105	/nfs/dbraw/zinc/58/41/05/997584105.db2.gz	VZEXQYHSMLYXFJ-PWSUYJOCSA-N	-2	3	383.426	0.110	20	30		GCEDHL
C=CCC[C@@H](NS(=O)(=O)c1ccc([N-]S(C)(=O)=O)c(F)c1)C(=O)[O-]	ZINC000580689792	530618602	/nfs/dbraw/zinc/61/86/02/530618602.db2.gz	FPTUCRJROONTIZ-GFCCVEGCSA-N	-2	3	380.419	0.895	20	30		GCEDHL
COCC[C@](C)(C#N)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F	ZINC000508069729	530909922	/nfs/dbraw/zinc/90/99/22/530909922.db2.gz	SATGMMJQYSPYGK-CYBMUJFWSA-N	-2	3	379.435	0.794	20	30		GCEDHL
C=CC[C@H](NS(=O)(=O)c1ccc([N-]S(=O)(=O)CC)c(F)c1)C(=O)[O-]	ZINC000274949312	531008410	/nfs/dbraw/zinc/00/84/10/531008410.db2.gz	SKCAPBLXHKBUHG-LBPRGKRZSA-N	-2	3	380.419	0.895	20	30		GCEDHL
CC#CC[C@@H]([N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F)C(=O)[O-]	ZINC000541000314	531054047	/nfs/dbraw/zinc/05/40/47/531054047.db2.gz	XIETWLGYUMEZCY-LLVKDONJSA-N	-3	3	378.403	0.342	20	30		GCEDHL
C=CC[C@H]([N-]S(=O)(=O)c1ccc(CCNS(=O)(=O)CC)s1)C(=O)[O-]	ZINC000681557868	531166536	/nfs/dbraw/zinc/16/65/36/531166536.db2.gz	JDNCOCPYVHYHNB-NSHDSACASA-N	-2	3	396.512	0.538	20	30		GCEDHL
C#CCOc1ccc(C(=O)[N-]S(=O)(=O)c2cccc(-c3nnn[n-]3)c2)cc1	ZINC000819709563	599620419	/nfs/dbraw/zinc/62/04/19/599620419.db2.gz	JJKJJMYUNPKYIM-UHFFFAOYSA-N	-2	3	383.389	0.997	20	30		GCEDHL
C#CCOc1ccc(C(=O)[N-]S(=O)(=O)c2cccc(-c3nn[n-]n3)c2)cc1	ZINC000819709563	599620420	/nfs/dbraw/zinc/62/04/20/599620420.db2.gz	JJKJJMYUNPKYIM-UHFFFAOYSA-N	-2	3	383.389	0.997	20	30		GCEDHL
O=C([O-])c1cccc(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)c1O	ZINC000739309246	599950301	/nfs/dbraw/zinc/95/03/01/599950301.db2.gz	PYUSNEBELZRHTR-UHFFFAOYSA-N	-2	3	375.362	0.768	20	30		GCEDHL
O=C([O-])[C@@H]1CC12CCN(C(=O)C/N=C1/[N-]S(=O)(=O)c3ccccc31)CC2	ZINC000739527845	600266616	/nfs/dbraw/zinc/26/66/16/600266616.db2.gz	VUGOPOQZFUMVLV-LBPRGKRZSA-N	-2	3	377.422	0.438	20	30		GCEDHL
O=C([O-])CCN(C[C@@H]1CCCO1)C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000739717777	600492592	/nfs/dbraw/zinc/49/25/92/600492592.db2.gz	VSZBKOKDDOACRK-LBPRGKRZSA-N	-2	3	395.437	0.207	20	30		GCEDHL
C[C@@H](CC(=O)Nc1cnn(CC(=O)[O-])c1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827240743	600865348	/nfs/dbraw/zinc/86/53/48/600865348.db2.gz	NGOREKYDBSALHJ-JTQLQIEISA-N	-2	3	391.409	0.424	20	30		GCEDHL
C[C@H](CC(=O)Nc1ccn(CC(=O)[O-])n1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827240266	600875348	/nfs/dbraw/zinc/87/53/48/600875348.db2.gz	IUWBQLLWEYECQI-SNVBAGLBSA-N	-2	3	391.409	0.424	20	30		GCEDHL
C[C@@H](CC(=O)NCCSCC(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827235414	600878506	/nfs/dbraw/zinc/87/85/06/600878506.db2.gz	VFMQEQZHXDJXMB-JTQLQIEISA-N	-2	3	385.467	0.438	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@](C)(COC)CC(=O)[O-])ccc1F	ZINC000825692242	601292731	/nfs/dbraw/zinc/29/27/31/601292731.db2.gz	ONEACDBCOOZBJZ-INIZCTEOSA-N	-2	3	388.417	0.900	20	30		GCEDHL
COC[C@](C)(CC(=O)[O-])NC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000831548970	601294086	/nfs/dbraw/zinc/29/40/86/601294086.db2.gz	BYOTVDRQALGPNM-GTNSWQLSSA-N	-2	3	397.453	0.500	20	30		GCEDHL
C[C@H](CC(=O)N[C@H](CC(=O)[O-])C1CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827225656	601525744	/nfs/dbraw/zinc/52/57/44/601525744.db2.gz	ASNBYDODONQNTD-ZWNOBZJWSA-N	-2	3	379.438	0.873	20	30		GCEDHL
C[C@H](CC(=O)N1CC[C@@](F)(C(=O)[O-])C1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827226529	601714231	/nfs/dbraw/zinc/71/42/31/601714231.db2.gz	NYPUMJKIRKAGKW-HWPZZCPQSA-N	-2	3	383.401	0.529	20	30		GCEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N(C)[C@H](COCC)C(=O)[O-])ccc1F	ZINC000825691913	604731783	/nfs/dbraw/zinc/73/17/83/604731783.db2.gz	DEFPLZDGUTVLAS-CYBMUJFWSA-N	-2	3	388.417	0.852	20	30		GCEDHL
CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NC1CN(C(=O)[O-])C1	ZINC000829296786	604775363	/nfs/dbraw/zinc/77/53/63/604775363.db2.gz	YOQCLCYPCJIGIB-CYBMUJFWSA-N	-2	3	394.453	0.762	20	30		GCEDHL
CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NC1CN(C(=O)[O-])C1	ZINC000826806358	604949243	/nfs/dbraw/zinc/94/92/43/604949243.db2.gz	DJHORELJWXHALK-ZDUSSCGKSA-N	-2	3	394.453	0.618	20	30		GCEDHL
COc1ccc(CCNC(=O)C(C#N)=C([O-])c2cc(-c3nnn[n-]3)cn2C)cc1	ZINC000821789846	606407541	/nfs/dbraw/zinc/40/75/41/606407541.db2.gz	AXJWXSVLGKWDMO-HNNXBMFYSA-N	-2	3	393.407	0.895	20	30		GCEDHL
COc1ccc(CCNC(=O)C(C#N)=C([O-])c2cc(-c3nn[n-]n3)cn2C)cc1	ZINC000821789846	606407543	/nfs/dbraw/zinc/40/75/43/606407543.db2.gz	AXJWXSVLGKWDMO-HNNXBMFYSA-N	-2	3	393.407	0.895	20	30		GCEDHL
COc1ccc(CNC(=O)C(C#N)=C([O-])c2cc(-c3nnn[n-]3)cn2C)cc1	ZINC000821798935	606407613	/nfs/dbraw/zinc/40/76/13/606407613.db2.gz	UOBHQMWEFHDZFX-AWEZNQCLSA-N	-2	3	379.380	0.853	20	30		GCEDHL
COc1ccc(CNC(=O)C(C#N)=C([O-])c2cc(-c3nn[n-]n3)cn2C)cc1	ZINC000821798935	606407616	/nfs/dbraw/zinc/40/76/16/606407616.db2.gz	UOBHQMWEFHDZFX-AWEZNQCLSA-N	-2	3	379.380	0.853	20	30		GCEDHL
COc1ccc(CCNC(=O)C(C#N)=C([O-])c2cc(-c3nnn[n-]3)cn2C)cc1	ZINC000821789848	606407746	/nfs/dbraw/zinc/40/77/46/606407746.db2.gz	AXJWXSVLGKWDMO-OAHLLOKOSA-N	-2	3	393.407	0.895	20	30		GCEDHL
COc1ccc(CCNC(=O)C(C#N)=C([O-])c2cc(-c3nn[n-]n3)cn2C)cc1	ZINC000821789848	606407747	/nfs/dbraw/zinc/40/77/47/606407747.db2.gz	AXJWXSVLGKWDMO-OAHLLOKOSA-N	-2	3	393.407	0.895	20	30		GCEDHL
C[C@H](CC(=O)[N-]S(=O)(=O)CC1CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000744133764	640263584	/nfs/dbraw/zinc/26/35/84/640263584.db2.gz	LUCXRLQNHGTAJI-SNVBAGLBSA-N	-2	3	385.467	0.360	20	30		GCEDHL
C[N-]S(=O)(=O)c1cc(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)co1	ZINC000756404910	640490399	/nfs/dbraw/zinc/49/03/99/640490399.db2.gz	OINBNVYKQWLNQD-JTQLQIEISA-N	-2	3	383.407	0.986	20	30		GCEDHL
C[C@@H](CC(=O)[N-]S(=O)(=O)C1(C)CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000806032308	641480390	/nfs/dbraw/zinc/48/03/90/641480390.db2.gz	PTOUSXRZXXOKPK-JTQLQIEISA-N	-2	3	385.467	0.502	20	30		GCEDHL
Cc1onc(N)c1S(=O)(=O)[N-]C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000788092211	1205413793	/nfs/dbraw/zinc/41/37/93/1205413793.db2.gz	VSIGPKNVTKJAAT-UHFFFAOYSA-N	-2	3	379.398	0.592	20	30		GCEDHL
CCCC[C@H](N=C1[N-]S(=O)(=O)c2ccccc21)C(=O)OCc1n[nH]c(=O)[n-]1	ZINC000774898416	1205923538	/nfs/dbraw/zinc/92/35/38/1205923538.db2.gz	SXMKMZADGDZQAQ-NSHDSACASA-N	-2	3	393.425	0.851	20	30		GCEDHL
N#C[C@H]1COCCN1C(=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21	ZINC001185550377	1205923638	/nfs/dbraw/zinc/92/36/38/1205923638.db2.gz	VLDQBGRBFORRNH-JGVFFNPUSA-N	-2	3	386.316	0.331	20	30		GCEDHL