smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC#CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]c1n[n-]c(SC)n1	ZINC000349464829	530078231	/nfs/dbraw/zinc/07/82/31/530078231.db2.gz	WXMQXYFVBYMXGR-UHFFFAOYSA-N	-2	3	381.505	-0.057	20	30		GBEDHL
CSc1nc([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(C#N)C2)n[n-]1	ZINC000349478860	530080590	/nfs/dbraw/zinc/08/05/90/530080590.db2.gz	STALWBHEKMAGOE-UHFFFAOYSA-N	-2	3	394.504	-0.166	20	30		GBEDHL
CSc1nc([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C#N)C2)n[n-]1	ZINC000349496900	530335542	/nfs/dbraw/zinc/33/55/42/530335542.db2.gz	HTWMEOKGQPVFFW-UHFFFAOYSA-N	-2	3	380.477	-0.556	20	30		GBEDHL
CSc1nc([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(C#N)C2)n[n-]1	ZINC000349598931	530341945	/nfs/dbraw/zinc/34/19/45/530341945.db2.gz	IKWMAJYVXLSOSK-UHFFFAOYSA-N	-2	3	394.504	-0.166	20	30		GBEDHL
CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]CCn2cnc(C#N)n2)c(F)c1	ZINC000511382489	530113680	/nfs/dbraw/zinc/11/36/80/530113680.db2.gz	LPALWALQDXBTQQ-UHFFFAOYSA-N	-2	3	388.406	-0.361	20	30		GBEDHL
C[N-]S(=O)(=O)c1cc(C(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)c(C)o1	ZINC000530270467	1073766327	/nfs/dbraw/zinc/76/63/27/1073766327.db2.gz	KMMJRGYDPFRLDX-UHFFFAOYSA-N	-2	3	393.381	-0.673	20	30		GBEDHL
C=CCOC[C@@H]([N-]S(=O)(=O)c1ccccc1S(=O)(=O)N(C)C)C(=O)[O-]	ZINC000576276889	530510368	/nfs/dbraw/zinc/51/03/68/530510368.db2.gz	DKOQFMPWIVLYMU-LLVKDONJSA-N	-2	3	392.455	-0.129	20	30		GBEDHL
C=CCOC[C@H]([N-]S(=O)(=O)c1ccccc1S(=O)(=O)N(C)C)C(=O)[O-]	ZINC000576276890	530510471	/nfs/dbraw/zinc/51/04/71/530510471.db2.gz	DKOQFMPWIVLYMU-NSHDSACASA-N	-2	3	392.455	-0.129	20	30		GBEDHL
CSc1nc([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(CC#N)C2)n[n-]1	ZINC000595964428	530174692	/nfs/dbraw/zinc/17/46/92/530174692.db2.gz	IXSLIFKMEILPDB-UHFFFAOYSA-N	-2	3	394.504	-0.166	20	30		GBEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N(CC(=O)[O-])CC(=O)OC)ccc1F	ZINC000736106306	600009422	/nfs/dbraw/zinc/00/94/22/600009422.db2.gz	XZHYDKWYWFQAAZ-UHFFFAOYSA-N	-2	3	388.373	-0.010	20	30		GBEDHL
CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@H](CO)C(=O)[O-]	ZINC000736428845	599743330	/nfs/dbraw/zinc/74/33/30/599743330.db2.gz	WDCHURJSOLHVER-NWDGAFQWSA-N	-2	3	383.426	-0.299	20	30		GBEDHL
CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000736428847	599743389	/nfs/dbraw/zinc/74/33/89/599743389.db2.gz	WDCHURJSOLHVER-RYUDHWBXSA-N	-2	3	383.426	-0.299	20	30		GBEDHL
O=C([O-])CCc1nc(COC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)no1	ZINC000739765297	600184785	/nfs/dbraw/zinc/18/47/85/600184785.db2.gz	BNEFHCRYTHNOIU-UHFFFAOYSA-N	-2	3	394.365	-0.131	20	30		GBEDHL
COCCS(=O)(=O)[N-]C(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000744125785	637635683	/nfs/dbraw/zinc/63/56/83/637635683.db2.gz	SIUICXAOCUHFSR-JTQLQIEISA-N	-2	3	389.455	-0.404	20	30		GBEDHL
COCCS(=O)(=O)[N-]C(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000744125787	637635443	/nfs/dbraw/zinc/63/54/43/637635443.db2.gz	SIUICXAOCUHFSR-SNVBAGLBSA-N	-2	3	389.455	-0.404	20	30		GBEDHL
CCN(C)S(=O)(=O)[N-]C(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000744240364	637635506	/nfs/dbraw/zinc/63/55/06/637635506.db2.gz	NFIGROPZTAWCER-JTQLQIEISA-N	-2	3	388.471	-0.184	20	30		GBEDHL
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000744240365	637635640	/nfs/dbraw/zinc/63/56/40/637635640.db2.gz	NFIGROPZTAWCER-SNVBAGLBSA-N	-2	3	388.471	-0.184	20	30		GBEDHL
O=C([O-])C1(CNC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CCOCC1	ZINC000762185578	605099493	/nfs/dbraw/zinc/09/94/93/605099493.db2.gz	UHFUSHDGVKAGEU-UHFFFAOYSA-N	-2	3	381.410	-0.277	20	30		GBEDHL
O=C([O-])[C@@H](NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)[C@H]1CCCOC1	ZINC000762237503	939072752	/nfs/dbraw/zinc/07/27/52/939072752.db2.gz	PREAPIRCQZVJTB-HZMBPMFUSA-N	-2	3	381.410	-0.279	20	30		GBEDHL
O=C([O-])[C@@H](NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)[C@@H]1CCCOC1	ZINC000762237505	939072772	/nfs/dbraw/zinc/07/27/72/939072772.db2.gz	PREAPIRCQZVJTB-YGRLFVJLSA-N	-2	3	381.410	-0.279	20	30		GBEDHL
O=C([O-])CN(C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)C1CCOCC1	ZINC000767040087	600959064	/nfs/dbraw/zinc/95/90/64/600959064.db2.gz	TVQYSBIPBDKFSJ-UHFFFAOYSA-N	-2	3	381.410	-0.183	20	30		GBEDHL
O=C([O-])CC1(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CCOCC1	ZINC000767050836	601329242	/nfs/dbraw/zinc/32/92/42/601329242.db2.gz	HWVJDJRTYTZDJK-UHFFFAOYSA-N	-2	3	381.410	-0.135	20	30		GBEDHL
C[C@H](CC(=O)N1CCO[C@H](C(=O)[O-])C1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000769521484	600876086	/nfs/dbraw/zinc/87/60/86/600876086.db2.gz	HDOKRUIDWHVYMH-PWSUYJOCSA-N	-2	3	381.410	-0.184	20	30		GBEDHL
C[C@H](CC(=O)N1CCO[C@@H](C(=O)[O-])C1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000769521487	600876121	/nfs/dbraw/zinc/87/61/21/600876121.db2.gz	HDOKRUIDWHVYMH-ZYHUDNBSSA-N	-2	3	381.410	-0.184	20	30		GBEDHL
O=C([O-])c1cn(C2CN(C(=O)C/N=C3/[N-]S(=O)(=O)c4ccccc43)C2)nn1	ZINC000780314714	978786730	/nfs/dbraw/zinc/78/67/30/978786730.db2.gz	HHJUTHDJYITOCK-UHFFFAOYSA-N	-2	3	390.381	-0.902	20	30		GBEDHL
Cn1cc(S(=O)(=O)[N-]N=Cc2c([O-])ccc(Cl)c2F)c(=O)n(C)c1=O	ZINC000790172527	637870913	/nfs/dbraw/zinc/87/09/13/637870913.db2.gz	QDOZXMHAMARCMV-UHFFFAOYSA-N	-2	3	390.780	-0.106	20	30		GBEDHL
CC#CCS(=O)(=O)[N-]C(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000810778892	637949555	/nfs/dbraw/zinc/94/95/55/637949555.db2.gz	QJMRABTUOQLIOS-LLVKDONJSA-N	-2	3	383.451	-0.027	20	30		GBEDHL
CC#CCS(=O)(=O)[N-]C(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000810778893	637949682	/nfs/dbraw/zinc/94/96/82/637949682.db2.gz	QJMRABTUOQLIOS-NSHDSACASA-N	-2	3	383.451	-0.027	20	30		GBEDHL
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000810786370	637949638	/nfs/dbraw/zinc/94/96/38/637949638.db2.gz	GIRCHYHERKYWKJ-LLVKDONJSA-N	-2	3	383.451	-0.027	20	30		GBEDHL
C#CCCS(=O)(=O)[N-]C(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000810786371	637949723	/nfs/dbraw/zinc/94/97/23/637949723.db2.gz	GIRCHYHERKYWKJ-NSHDSACASA-N	-2	3	383.451	-0.027	20	30		GBEDHL
Cn1cc(S(=O)(=O)[N-]N=Cc2cc(Cl)c(F)cc2[O-])c(=O)n(C)c1=O	ZINC000814883717	637966152	/nfs/dbraw/zinc/96/61/52/637966152.db2.gz	XSCKSTKUHJIGHU-UHFFFAOYSA-N	-2	3	390.780	-0.106	20	30		GBEDHL
COC[C@]1(C(=O)[O-])CCCN1C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000818307039	978908156	/nfs/dbraw/zinc/90/81/56/978908156.db2.gz	OEOHOMZRBZQUPI-INIZCTEOSA-N	-2	3	381.410	-0.183	20	30		GBEDHL
COC[C@@]1(C(=O)[O-])CCCN1C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000818307043	978908250	/nfs/dbraw/zinc/90/82/50/978908250.db2.gz	OEOHOMZRBZQUPI-MRXNPFEDSA-N	-2	3	381.410	-0.183	20	30		GBEDHL
C[C@H](CC(=O)OCC(=O)NCC(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000820088692	600714089	/nfs/dbraw/zinc/71/40/89/600714089.db2.gz	CQDXPQAXCFRXJG-SECBINFHSA-N	-2	3	383.382	-0.752	20	30		GBEDHL
C[C@@H](CC(=O)OCC(=O)NCC(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000820088693	600714369	/nfs/dbraw/zinc/71/43/69/600714369.db2.gz	CQDXPQAXCFRXJG-VIFPVBQESA-N	-2	3	383.382	-0.752	20	30		GBEDHL
CNS(=O)(=O)c1cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)c(C)o1	ZINC000821637504	606285761	/nfs/dbraw/zinc/28/57/61/606285761.db2.gz	IZFPANGQCDDHGP-UHFFFAOYSA-N	-2	3	377.346	-0.477	20	30		GBEDHL
N#CC(C(=O)N1CCS(=O)(=O)CC1)=C([O-])c1ccc(-c2nnn[n-]2)s1	ZINC000822800951	606179531	/nfs/dbraw/zinc/17/95/31/606179531.db2.gz	BTMNQDRCUDNJMZ-MRVPVSSYSA-N	-2	3	380.411	-0.492	20	30		GBEDHL
N#CC(C(=O)N1CCS(=O)(=O)CC1)=C([O-])c1ccc(-c2nnn[n-]2)s1	ZINC000822800952	606179543	/nfs/dbraw/zinc/17/95/43/606179543.db2.gz	BTMNQDRCUDNJMZ-QMMMGPOBSA-N	-2	3	380.411	-0.492	20	30		GBEDHL
N#CC(C(=O)N1CCS(=O)(=O)CC1)=C([O-])c1cc(-c2nn[n-]n2)cs1	ZINC000822801833	606467652	/nfs/dbraw/zinc/46/76/52/606467652.db2.gz	PFIXUZBRPASQLN-SECBINFHSA-N	-2	3	380.411	-0.492	20	30		GBEDHL
N#CC(C(=O)N1CCS(=O)(=O)CC1)=C([O-])c1cc(-c2nnn[n-]2)cs1	ZINC000822801833	606467651	/nfs/dbraw/zinc/46/76/51/606467651.db2.gz	PFIXUZBRPASQLN-SECBINFHSA-N	-2	3	380.411	-0.492	20	30		GBEDHL
N#CC(C(=O)N1CCS(=O)(=O)CC1)=C([O-])c1cc(-c2nn[n-]n2)cs1	ZINC000822801834	606467619	/nfs/dbraw/zinc/46/76/19/606467619.db2.gz	PFIXUZBRPASQLN-VIFPVBQESA-N	-2	3	380.411	-0.492	20	30		GBEDHL
N#CC(C(=O)N1CCS(=O)(=O)CC1)=C([O-])c1cc(-c2nnn[n-]2)cs1	ZINC000822801834	606467618	/nfs/dbraw/zinc/46/76/18/606467618.db2.gz	PFIXUZBRPASQLN-VIFPVBQESA-N	-2	3	380.411	-0.492	20	30		GBEDHL
O=C([O-])C[C@@]1(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CCCOC1	ZINC000823343125	978933587	/nfs/dbraw/zinc/93/35/87/978933587.db2.gz	PPNXGUXGHGCABW-INIZCTEOSA-N	-2	3	381.410	-0.135	20	30		GBEDHL
O=C([O-])C[C@]1(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CCCOC1	ZINC000823343126	978933652	/nfs/dbraw/zinc/93/36/52/978933652.db2.gz	PPNXGUXGHGCABW-MRXNPFEDSA-N	-2	3	381.410	-0.135	20	30		GBEDHL
C[C@H](CC(=O)N1CCOC[C@H]1C(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000823847933	601721183	/nfs/dbraw/zinc/72/11/83/601721183.db2.gz	NYVNQKJKQKKJDK-PWSUYJOCSA-N	-2	3	381.410	-0.184	20	30		GBEDHL
C[C@H](CC(=O)N1CCOC[C@@H]1C(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000823847935	601721110	/nfs/dbraw/zinc/72/11/10/601721110.db2.gz	NYVNQKJKQKKJDK-ZYHUDNBSSA-N	-2	3	381.410	-0.184	20	30		GBEDHL
Cc1cc(-c2nn[n-]n2)ccc1C([O-])=C(C#N)C(=O)N1CCS(=O)(=O)CC1	ZINC000826243337	607401059	/nfs/dbraw/zinc/40/10/59/607401059.db2.gz	DRLWTOLJAODHCH-CYBMUJFWSA-N	-2	3	388.409	-0.245	20	30		GBEDHL
Cc1cc(-c2nn[n-]n2)ccc1C([O-])=C(C#N)C(=O)N1CCS(=O)(=O)CC1	ZINC000826243338	607401365	/nfs/dbraw/zinc/40/13/65/607401365.db2.gz	DRLWTOLJAODHCH-ZDUSSCGKSA-N	-2	3	388.409	-0.245	20	30		GBEDHL
O=C([O-])[C@@H](NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)C1CCOCC1	ZINC000826560431	939219147	/nfs/dbraw/zinc/21/91/47/939219147.db2.gz	QCTLATKNYQGZBT-AWEZNQCLSA-N	-2	3	381.410	-0.279	20	30		GBEDHL
O=C([O-])[C@H](NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)C1CCOCC1	ZINC000826560432	939219158	/nfs/dbraw/zinc/21/91/58/939219158.db2.gz	QCTLATKNYQGZBT-CQSZACIVSA-N	-2	3	381.410	-0.279	20	30		GBEDHL
C[C@H](CC(=O)N[C@@]1(C(=O)[O-])CCOC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827226411	601766604	/nfs/dbraw/zinc/76/66/04/601766604.db2.gz	MQALRLBJKJGBQV-HWPZZCPQSA-N	-2	3	381.410	-0.136	20	30		GBEDHL
C[C@H](CC(=O)N[C@]1(C(=O)[O-])CCOC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827226412	601766651	/nfs/dbraw/zinc/76/66/51/601766651.db2.gz	MQALRLBJKJGBQV-QLJPJBMISA-N	-2	3	381.410	-0.136	20	30		GBEDHL
C[C@@H](CC(=O)OCC(=O)NCCC(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827391644	600714221	/nfs/dbraw/zinc/71/42/21/600714221.db2.gz	HITTWNNNCZJYSG-JTQLQIEISA-N	-2	3	397.409	-0.362	20	30		GBEDHL
C[C@H](CC(=O)OCC(=O)NCCC(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827391645	600714142	/nfs/dbraw/zinc/71/41/42/600714142.db2.gz	HITTWNNNCZJYSG-SNVBAGLBSA-N	-2	3	397.409	-0.362	20	30		GBEDHL
C[C@H](CC(=O)O[C@H](C)C(=O)NCC(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827391826	600714398	/nfs/dbraw/zinc/71/43/98/600714398.db2.gz	LOVHQDXDGILTPT-NXEZZACHSA-N	-2	3	397.409	-0.364	20	30		GBEDHL
C[C@H](CC(=O)O[C@@H](C)C(=O)NCC(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000827391827	600714281	/nfs/dbraw/zinc/71/42/81/600714281.db2.gz	LOVHQDXDGILTPT-ZJUUUORDSA-N	-2	3	397.409	-0.364	20	30		GBEDHL
COC(=O)[C@H](CC(=O)[O-])NC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000831065134	600853767	/nfs/dbraw/zinc/85/37/67/600853767.db2.gz	AQNLTBUJNVVRGU-KOLCDFICSA-N	-2	3	397.409	-0.364	20	30		GBEDHL
COC(=O)[C@H](CC(=O)[O-])NC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000831065138	600853623	/nfs/dbraw/zinc/85/36/23/600853623.db2.gz	AQNLTBUJNVVRGU-ONGXEEELSA-N	-2	3	397.409	-0.364	20	30		GBEDHL
N#C[C@H]1CN(C(=O)[O-])CCN1C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000831083123	604069856	/nfs/dbraw/zinc/06/98/56/604069856.db2.gz	WLXKYTPVKTWRGQ-JTQLQIEISA-N	-2	3	377.382	-0.561	20	30		GBEDHL
N#C[C@@H]1CN(C(=O)[O-])CCN1C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000831083156	604069896	/nfs/dbraw/zinc/06/98/96/604069896.db2.gz	WLXKYTPVKTWRGQ-SNVBAGLBSA-N	-2	3	377.382	-0.561	20	30		GBEDHL
N#C[C@@H]1CN(C(=O)[O-])CCN1C(=O)Cn1cc(Br)c(=O)[n-]c1=O	ZINC000831086962	604076875	/nfs/dbraw/zinc/07/68/75/604076875.db2.gz	HVDVGWIYQUXMPN-SSDOTTSWSA-N	-2	3	386.162	-0.574	20	30		GBEDHL
N#C[C@H]1CN(C(=O)[O-])CCN1C(=O)Cn1cc(Br)c(=O)[n-]c1=O	ZINC000831086966	604076823	/nfs/dbraw/zinc/07/68/23/604076823.db2.gz	HVDVGWIYQUXMPN-ZETCQYMHSA-N	-2	3	386.162	-0.574	20	30		GBEDHL
COC(=O)C[C@H](NC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-]	ZINC000831128989	600853966	/nfs/dbraw/zinc/85/39/66/600853966.db2.gz	PKCYOALMQJNPJM-KOLCDFICSA-N	-2	3	397.409	-0.364	20	30		GBEDHL
COC(=O)C[C@H](NC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-]	ZINC000831128990	600854089	/nfs/dbraw/zinc/85/40/89/600854089.db2.gz	PKCYOALMQJNPJM-ONGXEEELSA-N	-2	3	397.409	-0.364	20	30		GBEDHL
COC(=O)CN(CC(=O)[O-])C(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000831163955	600874600	/nfs/dbraw/zinc/87/46/00/600874600.db2.gz	INZBTJPVMSTKKS-JTQLQIEISA-N	-2	3	397.409	-0.410	20	30		GBEDHL
COC(=O)CN(CC(=O)[O-])C(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000831163956	600874420	/nfs/dbraw/zinc/87/44/20/600874420.db2.gz	INZBTJPVMSTKKS-SNVBAGLBSA-N	-2	3	397.409	-0.410	20	30		GBEDHL
O=C([O-])N1CCC(=O)[C@H](OC(=O)CN=C2[N-]S(=O)(=O)c3ccccc32)C1	ZINC000831494117	603614317	/nfs/dbraw/zinc/61/43/17/603614317.db2.gz	XJNBXLCKBUIGFC-LLVKDONJSA-N	-2	3	381.366	-0.410	20	30		GBEDHL
O=C([O-])N1CCC(=O)[C@@H](OC(=O)CN=C2[N-]S(=O)(=O)c3ccccc32)C1	ZINC000831494119	603614677	/nfs/dbraw/zinc/61/46/77/603614677.db2.gz	XJNBXLCKBUIGFC-NSHDSACASA-N	-2	3	381.366	-0.410	20	30		GBEDHL
O=C([O-])Cn1cc(CCOC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)nn1	ZINC000833271497	604702077	/nfs/dbraw/zinc/70/20/77/604702077.db2.gz	FEBWONXOWGQUMI-UHFFFAOYSA-N	-2	3	393.381	-0.813	20	30		GBEDHL
CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NC[C@H](O)C(=O)[O-]	ZINC000833483508	605468778	/nfs/dbraw/zinc/46/87/78/605468778.db2.gz	KTDYLXLERLRBPK-NEPJUHHUSA-N	-2	3	383.426	-0.299	20	30		GBEDHL
CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NC[C@H](O)C(=O)[O-]	ZINC000833483509	605468846	/nfs/dbraw/zinc/46/88/46/605468846.db2.gz	KTDYLXLERLRBPK-RYUDHWBXSA-N	-2	3	383.426	-0.299	20	30		GBEDHL
C[C@H](CC(=O)N1CCC(O)(C(=O)[O-])CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000833514753	604747839	/nfs/dbraw/zinc/74/78/39/604747839.db2.gz	ZUUZLRKCEIFTKL-LLVKDONJSA-N	-2	3	395.437	-0.058	20	30		GBEDHL
C[C@@H](CC(=O)N1CCC(O)(C(=O)[O-])CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000833514754	604747831	/nfs/dbraw/zinc/74/78/31/604747831.db2.gz	ZUUZLRKCEIFTKL-NSHDSACASA-N	-2	3	395.437	-0.058	20	30		GBEDHL
CO[C@@H]1CN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)[C@@](C)(C(=O)[O-])C1	ZINC000864182284	979831311	/nfs/dbraw/zinc/83/13/11/979831311.db2.gz	YMIXTPXGZZCKNF-MGPLVRAMSA-N	-2	3	381.410	-0.184	20	30		GBEDHL
CO[C@@H]1CN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)[C@](C)(C(=O)[O-])C1	ZINC000864182285	979830904	/nfs/dbraw/zinc/83/09/04/979830904.db2.gz	YMIXTPXGZZCKNF-QFYYESIMSA-N	-2	3	381.410	-0.184	20	30		GBEDHL
C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)N1CCCC1	ZINC000919670187	637549070	/nfs/dbraw/zinc/54/90/70/637549070.db2.gz	RWUBBBATJUCUGE-JTQLQIEISA-N	-2	3	386.455	-0.430	20	30		GBEDHL
C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)N1CCCC1	ZINC000919670189	637549005	/nfs/dbraw/zinc/54/90/05/637549005.db2.gz	RWUBBBATJUCUGE-SNVBAGLBSA-N	-2	3	386.455	-0.430	20	30		GBEDHL
CN(CCc1cccc(-c2nn[n-]n2)c1)C(=O)Cn1cc(C#N)c(=O)[n-]c1=O	ZINC001571153905	952688611	/nfs/dbraw/zinc/68/86/11/952688611.db2.gz	VCJYSWRLVUDHRB-UHFFFAOYSA-N	-2	3	380.368	-0.298	20	30		GBEDHL
CN(CCc1cccc(-c2nnn[n-]2)c1)C(=O)Cn1cc(C#N)c(=O)[n-]c1=O	ZINC001571153905	952688605	/nfs/dbraw/zinc/68/86/05/952688605.db2.gz	VCJYSWRLVUDHRB-UHFFFAOYSA-N	-2	3	380.368	-0.298	20	30		GBEDHL
N#Cc1cn(C2CN(C(=O)c3ccc(F)c(-c4nn[n-]n4)c3)C2)c(=O)[n-]c1=O	ZINC001571194193	952959740	/nfs/dbraw/zinc/95/97/40/952959740.db2.gz	IMYUZMBGRRBMQT-UHFFFAOYSA-N	-2	3	382.315	-0.163	20	30		GBEDHL
N#Cc1cn(C2CN(C(=O)c3ccc(F)c(-c4nnn[n-]4)c3)C2)c(=O)[n-]c1=O	ZINC001571194193	952959736	/nfs/dbraw/zinc/95/97/36/952959736.db2.gz	IMYUZMBGRRBMQT-UHFFFAOYSA-N	-2	3	382.315	-0.163	20	30		GBEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CC(=O)N(C)C[C@@H]2C(=O)[O-])ccc1F	ZINC001573368031	963073461	/nfs/dbraw/zinc/07/34/61/963073461.db2.gz	GYHMUKOFPGSXAU-GFCCVEGCSA-N	-2	3	399.400	-0.343	20	30		GBEDHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CC(=O)N(C)C[C@H]2C(=O)[O-])ccc1F	ZINC001573368032	963073731	/nfs/dbraw/zinc/07/37/31/963073731.db2.gz	GYHMUKOFPGSXAU-LBPRGKRZSA-N	-2	3	399.400	-0.343	20	30		GBEDHL
COC[C@]1(C(=O)[O-])CCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1	ZINC001574131531	962539810	/nfs/dbraw/zinc/53/98/10/962539810.db2.gz	MHIHRFLVAZWNKE-INIZCTEOSA-N	-2	3	381.410	-0.325	20	30		GBEDHL
COC[C@@]1(C(=O)[O-])CCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1	ZINC001574131532	962539163	/nfs/dbraw/zinc/53/91/63/962539163.db2.gz	MHIHRFLVAZWNKE-MRXNPFEDSA-N	-2	3	381.410	-0.325	20	30		GBEDHL
C#CCN(CC(=O)[O-])C(=O)NCC[N-]S(=O)(=O)c1ccc(F)cc1F	ZINC001588408542	958113503	/nfs/dbraw/zinc/11/35/03/958113503.db2.gz	RFBPGNVGFSDHOR-UHFFFAOYSA-N	-2	3	375.353	-0.028	20	30		GBEDHL
CC(C)(C)OC(=O)N1CCO[C@](C(=O)[O-])(C(=O)N[C@@H]2CCCN([O-])C2=O)C1	ZINC001588693970	960746579	/nfs/dbraw/zinc/74/65/79/960746579.db2.gz	LZDDEFHCISPSNU-HWPZZCPQSA-N	-2	3	387.389	-0.427	20	30		GBEDHL
CC(C)(C)OC(=O)N1CCO[C@@](C(=O)[O-])(C(=O)N[C@H]2CCCN([O-])C2=O)C1	ZINC001588693971	960747161	/nfs/dbraw/zinc/74/71/61/960747161.db2.gz	LZDDEFHCISPSNU-MGPLVRAMSA-N	-2	3	387.389	-0.427	20	30		GBEDHL
CC(C)(C)OC(=O)N1CCO[C@](C(=O)[O-])(C(=O)N[C@H]2CCCN([O-])C2=O)C1	ZINC001588693972	960746407	/nfs/dbraw/zinc/74/64/07/960746407.db2.gz	LZDDEFHCISPSNU-QFYYESIMSA-N	-2	3	387.389	-0.427	20	30		GBEDHL
CC(C)(C)OC(=O)N1CCO[C@@](C(=O)[O-])(C(=O)N[C@@H]2CCCN([O-])C2=O)C1	ZINC001588693973	960746380	/nfs/dbraw/zinc/74/63/80/960746380.db2.gz	LZDDEFHCISPSNU-QLJPJBMISA-N	-2	3	387.389	-0.427	20	30		GBEDHL
CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC001591184622	991988912	/nfs/dbraw/zinc/98/89/12/991988912.db2.gz	WDCHURJSOLHVER-NEPJUHHUSA-N	-2	3	383.426	-0.299	20	30		GBEDHL
C[C@H](CC(=O)N1C[C@H](O)C[C@H](C(=O)[O-])C1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001592228124	977428002	/nfs/dbraw/zinc/42/80/02/977428002.db2.gz	YCYIRVKWWMVKAN-GRYCIOLGSA-N	-2	3	395.437	-0.202	20	30		GBEDHL
C[C@H](CC(=O)N1C[C@H](O)C[C@@H](C(=O)[O-])C1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001592228125	977428031	/nfs/dbraw/zinc/42/80/31/977428031.db2.gz	YCYIRVKWWMVKAN-IJLUTSLNSA-N	-2	3	395.437	-0.202	20	30		GBEDHL
C[C@@H](CC(=O)N[C@H]1CCO[C@H]1C(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001592258878	977497637	/nfs/dbraw/zinc/49/76/37/977497637.db2.gz	KPFYDPGTURLEPT-NURSFMCSSA-N	-2	3	381.410	-0.138	20	30		GBEDHL
C[C@H](CC(=O)N[C@H]1CCO[C@H]1C(=O)[O-])/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001592258880	977497676	/nfs/dbraw/zinc/49/76/76/977497676.db2.gz	KPFYDPGTURLEPT-OLUVUFQESA-N	-2	3	381.410	-0.138	20	30		GBEDHL
C[C@H](CC(=O)N[C@@]1(C(=O)[O-])C[C@@H](O)C1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001592262518	977508612	/nfs/dbraw/zinc/50/86/12/977508612.db2.gz	VSKXPNLSPNURIH-LYGAQUJYSA-N	-2	3	381.410	-0.402	20	30		GBEDHL
C[C@@H](CC(=O)N[C@@]1(C(=O)[O-])C[C@@H](O)C1)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001592262522	977508281	/nfs/dbraw/zinc/50/82/81/977508281.db2.gz	VSKXPNLSPNURIH-XQJJYNOISA-N	-2	3	381.410	-0.402	20	30		GBEDHL
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCS(=O)(=O)C[C@@H]1C(=O)[O-]	ZINC001594248022	959597842	/nfs/dbraw/zinc/59/78/42/959597842.db2.gz	UUABFAHNVQIFSI-CYBMUJFWSA-N	-2	3	381.410	-0.081	20	30		GBEDHL
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCS(=O)(=O)C[C@H]1C(=O)[O-]	ZINC001594248023	959597954	/nfs/dbraw/zinc/59/79/54/959597954.db2.gz	UUABFAHNVQIFSI-ZDUSSCGKSA-N	-2	3	381.410	-0.081	20	30		GBEDHL
Cn1nccc1[C@@H](NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-]	ZINC001594588007	956017188	/nfs/dbraw/zinc/01/71/88/956017188.db2.gz	ARMDLYNUOXSGGF-CYBMUJFWSA-N	-2	3	377.382	-0.599	20	30		GBEDHL
Cn1nccc1[C@H](NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[O-]	ZINC001594588012	956017548	/nfs/dbraw/zinc/01/75/48/956017548.db2.gz	ARMDLYNUOXSGGF-ZDUSSCGKSA-N	-2	3	377.382	-0.599	20	30		GBEDHL
O=C([O-])[C@@H](Cc1ccncc1)NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001594697035	956779269	/nfs/dbraw/zinc/77/92/69/956779269.db2.gz	NMKGDIIOTJLXKH-CYBMUJFWSA-N	-2	3	388.405	-0.068	20	30		GBEDHL
O=C([O-])[C@H](Cc1ccncc1)NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001594697036	956779956	/nfs/dbraw/zinc/77/99/56/956779956.db2.gz	NMKGDIIOTJLXKH-ZDUSSCGKSA-N	-2	3	388.405	-0.068	20	30		GBEDHL
CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC001595639469	981960878	/nfs/dbraw/zinc/96/08/78/981960878.db2.gz	ZCALJODWQPBIQL-NEPJUHHUSA-N	-2	3	383.426	-0.154	20	30		GBEDHL
CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC001595639471	981960592	/nfs/dbraw/zinc/96/05/92/981960592.db2.gz	ZCALJODWQPBIQL-RYUDHWBXSA-N	-2	3	383.426	-0.154	20	30		GBEDHL
COC(=O)[C@@H]1CN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C[C@H]1C(=O)[O-]	ZINC001598808230	996206987	/nfs/dbraw/zinc/20/69/87/996206987.db2.gz	DKZWHBNKLHJUIS-GHMZBOCLSA-N	-2	3	395.393	-0.943	20	30		GBEDHL
COC(=O)[C@@H]1CN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C[C@@H]1C(=O)[O-]	ZINC001598808233	996207097	/nfs/dbraw/zinc/20/70/97/996207097.db2.gz	DKZWHBNKLHJUIS-WDEREUQCSA-N	-2	3	395.393	-0.943	20	30		GBEDHL
O=C([O-])[C@@]12COC[C@@H]1CN(C(=O)C/N=C1/[N-]S(=O)(=O)c3ccccc31)C2	ZINC001605698851	974121509	/nfs/dbraw/zinc/12/15/09/974121509.db2.gz	LIYAEAURIRJWSG-QFYYESIMSA-N	-2	3	379.394	-0.715	20	30		GBEDHL
N#Cc1cn(CCC(=O)N2CCN(C(=O)c3ccc([O-])cc3)CC2)c(=O)[n-]c1=O	ZINC001629949368	1070848102	/nfs/dbraw/zinc/84/81/02/1070848102.db2.gz	PFBYKJWSOUGPSN-UHFFFAOYSA-N	-2	3	397.391	-0.099	20	30		GBEDHL
N#Cc1cn(CC(=O)N2CCN(C(=O)c3ccc([O-])cc3)CC2)c(=O)[n-]c1=O	ZINC001635653501	1071052770	/nfs/dbraw/zinc/05/27/70/1071052770.db2.gz	UXOUIARWDXDWJW-UHFFFAOYSA-N	-2	3	383.364	-0.489	20	30		GBEDHL
CO[N-]C(=O)CNC(=O)[C@@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001648136451	1071470149	/nfs/dbraw/zinc/47/01/49/1071470149.db2.gz	VMGSVXBNZQTHCU-GFCCVEGCSA-N	-2	3	382.442	-0.066	20	30		GBEDHL
CO[N-]C(=O)CNC(=O)[C@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC001648136452	1071470177	/nfs/dbraw/zinc/47/01/77/1071470177.db2.gz	VMGSVXBNZQTHCU-LBPRGKRZSA-N	-2	3	382.442	-0.066	20	30		GBEDHL
Cn1c(=O)[n-]c(NCC[N-]S(=O)(=O)c2ccc(F)cc2F)c(C#N)c1=O	ZINC001655404912	1071593737	/nfs/dbraw/zinc/59/37/37/1071593737.db2.gz	TUSJONQSSJXNGZ-UHFFFAOYSA-N	-2	3	385.352	-0.386	20	30		GBEDHL