smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H](O)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-]	ZINC000002012356	296202565	/nfs/dbraw/zinc/20/25/65/296202565.db2.gz	LOGFVTREOLYCPF-KXNHARMFSA-N	0	3	344.412	-1.616	10	0		EAAEHN
NC(=O)c1ncn([C@@H]2O[C@H](CNCc3ccccc3)[C@@H](O)[C@H]2O)c1N	ZINC000003806739	686406281	/nfs/dbraw/zinc/40/62/81/686406281.db2.gz	LECUGLHMNZTZQB-XNIJJKJLSA-N	0	3	347.375	-1.027	10	0		EAAEHN
NC[C@H]1O[C@@H](n2nc(Br)c3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000003807813	210074758	/nfs/dbraw/zinc/07/47/58/210074758.db2.gz	LTTBFVDMHCIDPM-BHBWVORQSA-N	0	3	345.157	-1.251	10	0	in-vivo	EAAEHN
N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCC(=O)[O-]	ZINC000004261917	374241661	/nfs/dbraw/zinc/24/16/61/374241661.db2.gz	XKIYNCLILDLGRS-QWRGUYRKSA-N	0	3	340.384	-1.906	10	0		EAAEHN
NC(=O)c1ncn([C@H]2O[C@@H](CNCc3ccccc3)[C@H](O)[C@@H]2O)c1N	ZINC000004626807	685113174	/nfs/dbraw/zinc/11/31/74/685113174.db2.gz	LECUGLHMNZTZQB-SDPXSBNPSA-N	0	3	347.375	-1.027	10	0		EAAEHN
C[C@H](N)C(=O)N[C@H]1[C@@H](O)[C@@H](n2cnc3c2ncnc3N)O[C@H]1CO	ZINC000004824644	685178345	/nfs/dbraw/zinc/17/83/45/685178345.db2.gz	SKXOPKYAXLQBIG-PMYJPLFNSA-N	0	3	337.340	-2.509	10	0		EAAEHN
N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000005116876	685460670	/nfs/dbraw/zinc/46/06/70/685460670.db2.gz	NQKRILCJYCASDV-QWRGUYRKSA-N	0	3	340.384	-1.906	10	0		EAAEHN
NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000005116892	210392867	/nfs/dbraw/zinc/39/28/67/210392867.db2.gz	IUKIDFVOUHZRAK-QWRGUYRKSA-N	0	3	340.384	-1.906	10	0		EAAEHN
NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000005116892	210392863	/nfs/dbraw/zinc/39/28/63/210392863.db2.gz	IUKIDFVOUHZRAK-QWRGUYRKSA-N	0	3	340.384	-1.906	10	0		EAAEHN
C[C@H](NC(=O)[C@H](O)[C@H](N)CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000006020050	201361677	/nfs/dbraw/zinc/36/16/77/201361677.db2.gz	IAYJIYWFNDOCOF-WHOHXGKFSA-N	0	3	344.412	-1.616	10	0		EAAEHN
CN(C)CCNC(=O)C(=O)NCCc1ccc(S(N)(=O)=O)cc1	ZINC000009910067	685444060	/nfs/dbraw/zinc/44/40/60/685444060.db2.gz	XKXVPXBENDWFMD-UHFFFAOYSA-N	0	3	342.421	-1.330	10	0		EAAEHN
C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](N)CCC[C@H]([NH3+])C(N)=O)C(=O)[O-]	ZINC000013309708	685198419	/nfs/dbraw/zinc/19/84/19/685198419.db2.gz	JPUODCQOVNYKMH-XSPKLOCKSA-N	0	3	331.373	-2.609	10	0		EAAEHN
NC(=[NH2+])NCCC[C@H](NC[C@]1(O)OC[C@H](O)[C@H](O)[C@@H]1O)C(=O)[O-]	ZINC000013372510	303219950	/nfs/dbraw/zinc/21/99/50/303219950.db2.gz	DLFIWFDONDYZKI-YDPONJNUSA-N	0	3	336.345	-3.906	10	0	endogenous,in-man	EAAEHN
C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC[C@@H]([NH3+])C(N)=O)C(=O)[O-]	ZINC000014415882	685121161	/nfs/dbraw/zinc/12/11/61/685121161.db2.gz	JPUODCQOVNYKMH-MAUMQABQSA-N	0	3	331.373	-2.609	10	0		EAAEHN
N=C(NO)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(NO)c12	ZINC000016978388	685560389	/nfs/dbraw/zinc/56/03/89/685560389.db2.gz	VDRNYDUPTSTUEE-GVYNHYCVSA-N	0	3	340.296	-1.852	10	0		EAAEHN
N=C(NO)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2[nH]cnc(=NO)c12	ZINC000016978388	685560384	/nfs/dbraw/zinc/56/03/84/685560384.db2.gz	VDRNYDUPTSTUEE-GVYNHYCVSA-N	0	3	340.296	-1.852	10	0		EAAEHN
NS(=O)(=O)c1ccc(CNS(=O)(=O)N2CCNCC2)cc1	ZINC000021008519	685124743	/nfs/dbraw/zinc/12/47/43/685124743.db2.gz	SXWGEJANCZLPJM-UHFFFAOYSA-N	0	3	334.423	-1.426	10	0		EAAEHN
CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C([O-])NC(N)=[NH+][C@@H]21	ZINC000021981401	212267348	/nfs/dbraw/zinc/26/73/48/212267348.db2.gz	AMFGIQFQDPLLDE-IVZWLZJFSA-N	0	3	326.357	-2.030	10	0		EAAEHN
CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C([O-])NC(N)=[NH+][C@@H]21	ZINC000021981404	202076776	/nfs/dbraw/zinc/07/67/76/202076776.db2.gz	AMFGIQFQDPLLDE-LPEHRKFASA-N	0	3	326.357	-2.030	10	0		EAAEHN
Cn1c2ncn(CCN3CCC(C(N)=O)CC3)c2c(=O)n(C)c1=O	ZINC000023699855	685091559	/nfs/dbraw/zinc/09/15/59/685091559.db2.gz	OTMZZICCUCLFNI-UHFFFAOYSA-N	0	3	334.380	-1.369	10	0		EAAEHN
CNC(=O)C1CCN(CCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1	ZINC000029165110	685773008	/nfs/dbraw/zinc/77/30/08/685773008.db2.gz	GEYAYVOMQTVIFJ-UHFFFAOYSA-N	0	3	348.407	-1.108	10	0		EAAEHN
NCC(=O)N[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000031538295	685050454	/nfs/dbraw/zinc/05/04/54/685050454.db2.gz	HPPKCGVFBATKPA-WDEREUQCSA-N	0	3	340.384	-1.701	10	0		EAAEHN
NCC(=O)N[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000031538295	685050452	/nfs/dbraw/zinc/05/04/52/685050452.db2.gz	HPPKCGVFBATKPA-WDEREUQCSA-N	0	3	340.384	-1.701	10	0		EAAEHN
C=CC(=O)N[C@@H](O)[C@H](O)NC(=O)CCNCCN1CCNC1=O	ZINC000033611119	212956821	/nfs/dbraw/zinc/95/68/21/212956821.db2.gz	GODVJDLFOSJHED-RYUDHWBXSA-N	0	3	329.357	-2.954	10	0		EAAEHN
OCCN1CCN(CCO)CCN(CCO)CCN(CCO)CC1	ZINC000033791614	374381113	/nfs/dbraw/zinc/38/11/13/374381113.db2.gz	YPHIRJIQSXLKOH-UHFFFAOYSA-N	0	3	348.488	-2.823	10	0		EAAEHN
CSCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCC(=O)[O-]	ZINC000033968789	685584924	/nfs/dbraw/zinc/58/49/24/685584924.db2.gz	AXHNAGAYRGCDLG-UWVGGRQHSA-N	0	3	334.442	-1.119	10	0		EAAEHN
CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)[O-]	ZINC000034028714	685585308	/nfs/dbraw/zinc/58/53/08/685585308.db2.gz	COYSIHFOCOMGCF-WPRPVWTQSA-N	0	3	330.389	-2.081	10	0		EAAEHN
C[C@H](O)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-]	ZINC000034317956	685121646	/nfs/dbraw/zinc/12/16/46/685121646.db2.gz	LOGFVTREOLYCPF-YFKTTZPYSA-N	0	3	344.412	-1.616	10	0		EAAEHN
NC(=O)CC[C@H](NC(=O)CNC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-]	ZINC000038329940	685092693	/nfs/dbraw/zinc/09/26/93/685092693.db2.gz	XNKDCYABMBBEKN-IUCAKERBSA-N	0	3	331.373	-2.606	10	0		EAAEHN
OCCN(CCO)CCOC[C@H](O)COCCOC[C@H](O)CO	ZINC000038647402	685777008	/nfs/dbraw/zinc/77/70/08/685777008.db2.gz	JWRVNBUIHXRZMZ-KGLIPLIRSA-N	0	3	341.401	-2.963	10	0		EAAEHN
OCCN(CCO)CCOC[C@@H](O)COCCOC[C@H](O)CO	ZINC000038647404	685777000	/nfs/dbraw/zinc/77/70/00/685777000.db2.gz	JWRVNBUIHXRZMZ-ZIAGYGMSSA-N	0	3	341.401	-2.963	10	0		EAAEHN
OCCN(CCO)CCOC[C@H](O)COCCOC[C@@H](O)CO	ZINC000038647406	685776934	/nfs/dbraw/zinc/77/69/34/685776934.db2.gz	JWRVNBUIHXRZMZ-KBPBESRZSA-N	0	3	341.401	-2.963	10	0		EAAEHN
OCCN(CCO)CCOC[C@@H](O)COCCOC[C@@H](O)CO	ZINC000038647408	685776959	/nfs/dbraw/zinc/77/69/59/685776959.db2.gz	JWRVNBUIHXRZMZ-UONOGXRCSA-N	0	3	341.401	-2.963	10	0		EAAEHN
CC(C)C[C@H](N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000039796482	685101647	/nfs/dbraw/zinc/10/16/47/685101647.db2.gz	BABSVXFGKFLIGW-UWVGGRQHSA-N	0	3	344.416	-1.691	10	0		EAAEHN
CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000039796483	685122515	/nfs/dbraw/zinc/12/25/15/685122515.db2.gz	BABSVXFGKFLIGW-ZJUUUORDSA-N	0	3	344.416	-1.691	10	0		EAAEHN
CC(C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000039812145	685101594	/nfs/dbraw/zinc/10/15/94/685101594.db2.gz	QTPQHINADBYBNA-DCAQKATOSA-N	0	3	332.401	-1.855	10	0		EAAEHN
CC(C)[C@H](N)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000039812153	685122201	/nfs/dbraw/zinc/12/22/01/685122201.db2.gz	QTPQHINADBYBNA-AXFHLTTASA-N	0	3	332.401	-1.855	10	0		EAAEHN
CC(C)[C@@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)[O-]	ZINC000039812354	685122074	/nfs/dbraw/zinc/12/20/74/685122074.db2.gz	COYSIHFOCOMGCF-WCBMZHEXSA-N	0	3	330.389	-2.081	10	0		EAAEHN
NC(=O)CC[C@H](NC(=O)CNC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-]	ZINC000039821079	685122825	/nfs/dbraw/zinc/12/28/25/685122825.db2.gz	XNKDCYABMBBEKN-BDAKNGLRSA-N	0	3	331.373	-2.606	10	0		EAAEHN
NC(=O)CC[C@@H](NC(=O)CNC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-]	ZINC000039821083	685122705	/nfs/dbraw/zinc/12/27/05/685122705.db2.gz	XNKDCYABMBBEKN-DTWKUNHWSA-N	0	3	331.373	-2.606	10	0		EAAEHN
NC(=O)CC[C@@H](NC(=O)CNC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-]	ZINC000039821087	685122530	/nfs/dbraw/zinc/12/25/30/685122530.db2.gz	XNKDCYABMBBEKN-RKDXNWHRSA-N	0	3	331.373	-2.606	10	0		EAAEHN
N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCC(=O)[O-]	ZINC000039821688	685124193	/nfs/dbraw/zinc/12/41/93/685124193.db2.gz	XKIYNCLILDLGRS-MNOVXSKESA-N	0	3	340.384	-1.906	10	0		EAAEHN
[NH3+][C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)[O-]	ZINC000039821692	685102083	/nfs/dbraw/zinc/10/20/83/685102083.db2.gz	FHXGMDRKJHKLKW-QWRGUYRKSA-N	0	3	325.321	-2.060	10	0		EAAEHN
N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCC[NH3+])C(=O)NCC(=O)[O-]	ZINC000039821693	685124141	/nfs/dbraw/zinc/12/41/41/685124141.db2.gz	XKIYNCLILDLGRS-WDEREUQCSA-N	0	3	340.384	-1.906	10	0		EAAEHN
N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCC[NH3+])C(=O)NCC(=O)[O-]	ZINC000039821696	685124015	/nfs/dbraw/zinc/12/40/15/685124015.db2.gz	XKIYNCLILDLGRS-GHMZBOCLSA-N	0	3	340.384	-1.906	10	0		EAAEHN
CSCC[C@@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCC(=O)[O-]	ZINC000039823400	685122627	/nfs/dbraw/zinc/12/26/27/685122627.db2.gz	AXHNAGAYRGCDLG-ZJUUUORDSA-N	0	3	334.442	-1.119	10	0		EAAEHN
CSCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)NCC(=O)[O-]	ZINC000039823401	685122604	/nfs/dbraw/zinc/12/26/04/685122604.db2.gz	AXHNAGAYRGCDLG-VHSXEESVSA-N	0	3	334.442	-1.119	10	0		EAAEHN
CSCC[C@@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)NCC(=O)[O-]	ZINC000039823402	685122485	/nfs/dbraw/zinc/12/24/85/685122485.db2.gz	AXHNAGAYRGCDLG-NXEZZACHSA-N	0	3	334.442	-1.119	10	0		EAAEHN
NC(=O)C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000039833903	685101908	/nfs/dbraw/zinc/10/19/08/685101908.db2.gz	VGNYHOBZJKWRGI-CIUDSAMLSA-N	0	3	347.372	-3.635	10	0		EAAEHN
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CO)C(=O)[O-]	ZINC000039833908	685102323	/nfs/dbraw/zinc/10/23/23/685102323.db2.gz	FIDMVVBUOCMMJG-CIUDSAMLSA-N	0	3	332.357	-2.718	10	0		EAAEHN
COCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)N1CCNCC1	ZINC000040860119	685070002	/nfs/dbraw/zinc/07/00/02/685070002.db2.gz	PCQQRJHXEZMCBT-LLVKDONJSA-N	0	3	341.455	-1.728	10	0		EAAEHN
COCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)N1CCNCC1	ZINC000040860121	685070336	/nfs/dbraw/zinc/07/03/36/685070336.db2.gz	PCQQRJHXEZMCBT-NSHDSACASA-N	0	3	341.455	-1.728	10	0		EAAEHN
CS(=O)(=O)NC1CCN(S(=O)(=O)N2CCNCC2)CC1	ZINC000040860212	685070145	/nfs/dbraw/zinc/07/01/45/685070145.db2.gz	HCQQCBAMXSNNIU-UHFFFAOYSA-N	0	3	326.444	-1.850	10	0		EAAEHN
O=S(=O)(N(CCO)[C@@H]1CCS(=O)(=O)C1)N1CCNCC1	ZINC000040860414	685070015	/nfs/dbraw/zinc/07/00/15/685070015.db2.gz	ZGHVILVDSLSQQR-SNVBAGLBSA-N	0	3	327.428	-2.382	10	0		EAAEHN
O=S(=O)(N(CCO)[C@H]1CCS(=O)(=O)C1)N1CCNCC1	ZINC000040860416	685069935	/nfs/dbraw/zinc/06/99/35/685069935.db2.gz	ZGHVILVDSLSQQR-JTQLQIEISA-N	0	3	327.428	-2.382	10	0		EAAEHN
CCS(=O)(=O)N1CCC(NS(=O)(=O)N2CCNCC2)CC1	ZINC000040860497	685070414	/nfs/dbraw/zinc/07/04/14/685070414.db2.gz	PXVCWJGYZVMOHH-UHFFFAOYSA-N	0	3	340.471	-1.460	10	0		EAAEHN
CCS(=O)(=O)NC1CCN(S(=O)(=O)N2CCNCC2)CC1	ZINC000040860776	685070455	/nfs/dbraw/zinc/07/04/55/685070455.db2.gz	RQMVYMDQGSAIKC-UHFFFAOYSA-N	0	3	340.471	-1.460	10	0		EAAEHN
NS(=O)(=O)NC[C@H]1CCCN(S(=O)(=O)N2CCNCC2)C1	ZINC000040860781	685070209	/nfs/dbraw/zinc/07/02/09/685070209.db2.gz	ITYPYIKHSQLHQY-SNVBAGLBSA-N	0	3	341.459	-2.359	10	0		EAAEHN
NS(=O)(=O)NC[C@@H]1CCCN(S(=O)(=O)N2CCNCC2)C1	ZINC000040860783	685069960	/nfs/dbraw/zinc/06/99/60/685069960.db2.gz	ITYPYIKHSQLHQY-JTQLQIEISA-N	0	3	341.459	-2.359	10	0		EAAEHN
NS(=O)(=O)Nc1cccc(NS(=O)(=O)N2CCNCC2)c1	ZINC000040861236	685070365	/nfs/dbraw/zinc/07/03/65/685070365.db2.gz	DRNLAJPURQSSNF-UHFFFAOYSA-N	0	3	335.411	-1.136	10	0		EAAEHN
CCCS(=O)(=O)N1CCN(S(=O)(=O)N2CCNCC2)CC1	ZINC000040861503	685070133	/nfs/dbraw/zinc/07/01/33/685070133.db2.gz	VWWWWZZDGRYNCB-UHFFFAOYSA-N	0	3	340.471	-1.506	10	0		EAAEHN
CS(=O)(=O)N1CCC(NS(=O)(=O)N2CCNCC2)CC1	ZINC000040862137	685069987	/nfs/dbraw/zinc/06/99/87/685069987.db2.gz	BXPPIIIASFMFFR-UHFFFAOYSA-N	0	3	326.444	-1.850	10	0		EAAEHN
NS(=O)(=O)c1cccc(CNS(=O)(=O)N2CCNCC2)c1	ZINC000040862161	685070255	/nfs/dbraw/zinc/07/02/55/685070255.db2.gz	OMXBBTOQEWLAFF-UHFFFAOYSA-N	0	3	334.423	-1.426	10	0		EAAEHN
CN(C)CCNC(=O)C(=O)NCC1CCN(S(C)(=O)=O)CC1	ZINC000049522812	685054230	/nfs/dbraw/zinc/05/42/30/685054230.db2.gz	JTAIXPBYGOTAMF-UHFFFAOYSA-N	0	3	334.442	-1.548	10	0		EAAEHN
CS(=O)(=O)N1CCN(CCN[C@@H]2CCS(=O)(=O)C2)CC1	ZINC000062097394	685124875	/nfs/dbraw/zinc/12/48/75/685124875.db2.gz	QXFMHKZHUFLNJK-LLVKDONJSA-N	0	3	325.456	-1.660	10	0		EAAEHN
CS(=O)(=O)N1CCN(CCN[C@H]2CCS(=O)(=O)C2)CC1	ZINC000062097396	685124525	/nfs/dbraw/zinc/12/45/25/685124525.db2.gz	QXFMHKZHUFLNJK-NSHDSACASA-N	0	3	325.456	-1.660	10	0		EAAEHN
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CN(C)CCn1ncc(NC[C@@H](O)C(N)=O)c(Br)c1=O	ZINC000228783186	685774165	/nfs/dbraw/zinc/77/41/65/685774165.db2.gz	RBPHUKACOVFFOM-MRVPVSSYSA-N	0	3	348.201	-1.175	10	0		EAAEHN
CN(C)CCn1ncc(NC[C@H](O)C(N)=O)c(Br)c1=O	ZINC000228783194	685774153	/nfs/dbraw/zinc/77/41/53/685774153.db2.gz	RBPHUKACOVFFOM-QMMMGPOBSA-N	0	3	348.201	-1.175	10	0		EAAEHN
CO[C@H]1C[NH2+]C[C@@H]1[N-]S(=O)(=O)c1c(Br)nnn1C	ZINC000234896288	685126901	/nfs/dbraw/zinc/12/69/01/685126901.db2.gz	CMWKJHKFDIZPJA-WDSKDSINSA-N	0	3	340.203	-1.157	10	0		EAAEHN
CO[C@H]1C[NH2+]C[C@H]1[N-]S(=O)(=O)c1c(Br)nnn1C	ZINC000234902624	685127223	/nfs/dbraw/zinc/12/72/23/685127223.db2.gz	CMWKJHKFDIZPJA-RITPCOANSA-N	0	3	340.203	-1.157	10	0		EAAEHN
C[C@@H](O)[C@@H]([NH3+])C[N-]S(=O)(=O)c1c(Br)nnn1C	ZINC000235221951	685179208	/nfs/dbraw/zinc/17/92/08/685179208.db2.gz	DYYJAHLSWYDSJH-UHNVWZDZSA-N	0	3	328.192	-1.436	10	0		EAAEHN
C[C@@H](O)C[NH2+]CC[N-]S(=O)(=O)c1c(Br)nnn1C	ZINC000235240964	685127235	/nfs/dbraw/zinc/12/72/35/685127235.db2.gz	ZVIILZYYTSYIDB-ZCFIWIBFSA-N	0	3	342.219	-1.174	10	0		EAAEHN
C[C@H](O)C[NH2+]CC[N-]S(=O)(=O)c1c(Br)nnn1C	ZINC000235536204	685127115	/nfs/dbraw/zinc/12/71/15/685127115.db2.gz	ZVIILZYYTSYIDB-LURJTMIESA-N	0	3	342.219	-1.174	10	0		EAAEHN
C[C@H](O)[C@H]([NH3+])C[N-]S(=O)(=O)c1c(Br)nnn1C	ZINC000235538705	685179174	/nfs/dbraw/zinc/17/91/74/685179174.db2.gz	DYYJAHLSWYDSJH-CRCLSJGQSA-N	0	3	328.192	-1.436	10	0		EAAEHN
C[C@H](O)[C@@H]([NH3+])C[N-]S(=O)(=O)c1c(Br)nnn1C	ZINC000235580526	685179337	/nfs/dbraw/zinc/17/93/37/685179337.db2.gz	DYYJAHLSWYDSJH-WHFBIAKZSA-N	0	3	328.192	-1.436	10	0		EAAEHN
Cn1nnc(Br)c1S(=O)(=O)[N-]C[C@@H]1C[NH2+]CCO1	ZINC000236091403	685127769	/nfs/dbraw/zinc/12/77/69/685127769.db2.gz	SEGRKFIKPJIRIK-LURJTMIESA-N	0	3	340.203	-1.156	10	0		EAAEHN
Cn1nnc(Br)c1S(=O)(=O)[N-]C[C@H]1C[NH2+]CCO1	ZINC000236092163	685127786	/nfs/dbraw/zinc/12/77/86/685127786.db2.gz	SEGRKFIKPJIRIK-ZCFIWIBFSA-N	0	3	340.203	-1.156	10	0		EAAEHN
COCCN(CCC(=O)N1CCN(C(C)=O)CC1)S(C)(=O)=O	ZINC000243312470	685102268	/nfs/dbraw/zinc/10/22/68/685102268.db2.gz	LIMYEVUOJIRNEB-UHFFFAOYSA-N	0	3	335.426	-1.025	10	0		EAAEHN
CCN(C(=O)CNCCN1CCOCC1)[C@@H]1CCS(=O)(=O)C1	ZINC000244468334	685118723	/nfs/dbraw/zinc/11/87/23/685118723.db2.gz	ZFNHKJLKIGJUFE-CYBMUJFWSA-N	0	3	333.454	-1.056	10	0		EAAEHN
CCN(C(=O)CNCCN1CCOCC1)[C@H]1CCS(=O)(=O)C1	ZINC000244468335	685118709	/nfs/dbraw/zinc/11/87/09/685118709.db2.gz	ZFNHKJLKIGJUFE-ZDUSSCGKSA-N	0	3	333.454	-1.056	10	0		EAAEHN
CN(C)C[C@H]1CN(CC(O)CN2CCO[C@@H](CN(C)C)C2)CCO1	ZINC000245911148	265102739	/nfs/dbraw/zinc/10/27/39/265102739.db2.gz	FUXRIQWQCFPVCX-IRXDYDNUSA-N	0	3	344.500	-1.128	10	0		EAAEHN
C[C@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-]	ZINC000255985787	244058303	/nfs/dbraw/zinc/05/83/03/244058303.db2.gz	LOGFVTREOLYCPF-BJDJZHNGSA-N	0	3	344.412	-1.616	10	0		EAAEHN
C[C@H](O)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](N)CCCC[NH3+])C(=O)[O-]	ZINC000255985788	244060231	/nfs/dbraw/zinc/06/02/31/244060231.db2.gz	LOGFVTREOLYCPF-QCNOEVLYSA-N	0	3	344.412	-1.616	10	0		EAAEHN
NC(=[NH2+])NCCC[C@H](NC[C@]1(O)OC[C@H](O)[C@@H](O)[C@H]1O)C(=O)[O-]	ZINC000257406494	295006270	/nfs/dbraw/zinc/00/62/70/295006270.db2.gz	DLFIWFDONDYZKI-BZBVSFKGSA-N	0	3	336.345	-3.906	10	0	endogenous,in-man	EAAEHN
NC(=[NH2+])NCCC[C@H](NC[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O)C(=O)[O-]	ZINC000257406495	303219926	/nfs/dbraw/zinc/21/99/26/303219926.db2.gz	DLFIWFDONDYZKI-GITXYZAUSA-N	0	3	336.345	-3.906	10	0	endogenous,in-man	EAAEHN
COCCNC(=O)CN1CCN(C(=O)[C@@H](N)C2CCOCC2)CC1	ZINC000261803296	415176198	/nfs/dbraw/zinc/17/61/98/415176198.db2.gz	OHCAKXZRTDYCKX-HNNXBMFYSA-N	0	3	342.440	-1.353	10	0		EAAEHN
COCCNC(=O)CN1CCN(C(=O)[C@H](N)C2CCOCC2)CC1	ZINC000261803298	264802220	/nfs/dbraw/zinc/80/22/20/264802220.db2.gz	OHCAKXZRTDYCKX-OAHLLOKOSA-N	0	3	342.440	-1.353	10	0		EAAEHN
NC1(C(=O)NCCS(=O)(=O)N2CCSCC2)CCOCC1	ZINC000261874892	264819216	/nfs/dbraw/zinc/81/92/16/264819216.db2.gz	OPMLUMCEYUMPRR-UHFFFAOYSA-N	0	3	337.467	-1.011	10	0		EAAEHN
C[C@H]1OCCN[C@@H]1C(=O)Nc1cnn(CC(=O)NCCN(C)C)c1	ZINC000262076877	415173934	/nfs/dbraw/zinc/17/39/34/415173934.db2.gz	CDKMHYRZLRFHCR-RISCZKNCSA-N	0	3	338.412	-1.124	10	0		EAAEHN
CCC[C@@H](N)C(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	ZINC000262104080	414911243	/nfs/dbraw/zinc/91/12/43/414911243.db2.gz	FWFFZIWNXNPGCS-CYBMUJFWSA-N	0	3	347.485	-1.250	10	0		EAAEHN
CCC[C@H](N)C(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	ZINC000262104084	374560547	/nfs/dbraw/zinc/56/05/47/374560547.db2.gz	FWFFZIWNXNPGCS-ZDUSSCGKSA-N	0	3	347.485	-1.250	10	0		EAAEHN
CCC[C@@H](N)C(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1	ZINC000262180666	265181773	/nfs/dbraw/zinc/18/17/73/265181773.db2.gz	ZHHKIEDGHMPECH-GFCCVEGCSA-N	0	3	334.442	-1.165	10	0		EAAEHN
CCC[C@H](N)C(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1	ZINC000262180670	374559500	/nfs/dbraw/zinc/55/95/00/374559500.db2.gz	ZHHKIEDGHMPECH-LBPRGKRZSA-N	0	3	334.442	-1.165	10	0		EAAEHN
O=C(CCn1[n-]c(=O)c2ccccc2c1=O)NC[C@@H]1C[NH2+]C[C@@H]1O	ZINC000262328917	265221659	/nfs/dbraw/zinc/22/16/59/265221659.db2.gz	SAZSGAHDKFFELT-GWCFXTLKSA-N	0	3	332.360	-1.224	10	0		EAAEHN
O=C(CCn1[n-]c(=O)c2ccccc2c1=O)NC[C@@H]1C[NH2+]C[C@H]1O	ZINC000262328919	545701110	/nfs/dbraw/zinc/70/11/10/545701110.db2.gz	SAZSGAHDKFFELT-GXFFZTMASA-N	0	3	332.360	-1.224	10	0		EAAEHN
O=C(CCn1[n-]c(=O)c2ccccc2c1=O)NC[C@H]1C[NH2+]C[C@@H]1O	ZINC000262328921	264680794	/nfs/dbraw/zinc/68/07/94/264680794.db2.gz	SAZSGAHDKFFELT-MFKMUULPSA-N	0	3	332.360	-1.224	10	0		EAAEHN
O=C(CCn1[n-]c(=O)c2ccccc2c1=O)NC[C@H]1C[NH2+]C[C@H]1O	ZINC000262328923	265338629	/nfs/dbraw/zinc/33/86/29/265338629.db2.gz	SAZSGAHDKFFELT-ZWNOBZJWSA-N	0	3	332.360	-1.224	10	0		EAAEHN
O=C(Cn1cc(Br)c(=O)[n-]c1=O)NC[C@H]1C[NH2+]C[C@H]1O	ZINC000262409082	545700717	/nfs/dbraw/zinc/70/07/17/545700717.db2.gz	ZBDXIDMMKHBHFX-HTRCEHHLSA-N	0	3	347.169	-1.592	10	0		EAAEHN
O=C(Cn1cc(Br)c(=O)[n-]c1=O)NC[C@@H]1C[NH2+]C[C@H]1O	ZINC000262409085	545700682	/nfs/dbraw/zinc/70/06/82/545700682.db2.gz	ZBDXIDMMKHBHFX-POYBYMJQSA-N	0	3	347.169	-1.592	10	0		EAAEHN
O=C(Cn1cc(Br)c(=O)[n-]c1=O)NC[C@H]1C[NH2+]C[C@@H]1O	ZINC000262409089	545700834	/nfs/dbraw/zinc/70/08/34/545700834.db2.gz	ZBDXIDMMKHBHFX-SVRRBLITSA-N	0	3	347.169	-1.592	10	0		EAAEHN
O=C(Cn1cc(Br)c(=O)[n-]c1=O)NC[C@@H]1C[NH2+]C[C@@H]1O	ZINC000262409092	265157455	/nfs/dbraw/zinc/15/74/55/265157455.db2.gz	ZBDXIDMMKHBHFX-XPUUQOCRSA-N	0	3	347.169	-1.592	10	0		EAAEHN
CC(C)N1CCO[C@@H](CN2CCN(C(=O)CNC(=O)CN)CC2)C1	ZINC000262453941	415174463	/nfs/dbraw/zinc/17/44/63/415174463.db2.gz	WLYSALHSMNATCR-AWEZNQCLSA-N	0	3	341.456	-1.685	10	0		EAAEHN
CC(C)N1CCO[C@H](CN2CCN(C(=O)CNC(=O)CN)CC2)C1	ZINC000262453942	265034230	/nfs/dbraw/zinc/03/42/30/265034230.db2.gz	WLYSALHSMNATCR-CQSZACIVSA-N	0	3	341.456	-1.685	10	0		EAAEHN
NC(=O)[C@@]1(O)CCCN(C[C@H](O)CN2C(=O)c3ccccc3C2=O)C1	ZINC000286184243	265383990	/nfs/dbraw/zinc/38/39/90/265383990.db2.gz	NDIQKWIWODVPJE-APPDUMDISA-N	0	3	347.371	-1.044	10	0		EAAEHN
NC(=O)[C@]1(O)CCCN(C[C@@H](O)CN2C(=O)c3ccccc3C2=O)C1	ZINC000286184247	415175860	/nfs/dbraw/zinc/17/58/60/415175860.db2.gz	NDIQKWIWODVPJE-DIFFPNOSSA-N	0	3	347.371	-1.044	10	0		EAAEHN
NC(=O)[C@]1(O)CCCN(C[C@H](O)CN2C(=O)c3ccccc3C2=O)C1	ZINC000286184251	415172575	/nfs/dbraw/zinc/17/25/75/415172575.db2.gz	NDIQKWIWODVPJE-GTNSWQLSSA-N	0	3	347.371	-1.044	10	0		EAAEHN
NC(=O)[C@@]1(O)CCCN(C[C@@H](O)CN2C(=O)c3ccccc3C2=O)C1	ZINC000286184254	415173740	/nfs/dbraw/zinc/17/37/40/415173740.db2.gz	NDIQKWIWODVPJE-PIGZYNQJSA-N	0	3	347.371	-1.044	10	0		EAAEHN
C[C@@H](O)[C@H]([NH3+])C[N-]S(=O)(=O)c1c(Br)nnn1C	ZINC000300083233	685181107	/nfs/dbraw/zinc/18/11/07/685181107.db2.gz	DYYJAHLSWYDSJH-RFZPGFLSSA-N	0	3	328.192	-1.436	10	0		EAAEHN
Cn1nnc(Br)c1S(=O)(=O)[N-]CC1(O)C[NH2+]C1	ZINC000302287263	685150809	/nfs/dbraw/zinc/15/08/09/685150809.db2.gz	WFYKVWGCOBFPOD-UHFFFAOYSA-N	0	3	326.176	-1.810	10	0		EAAEHN
N[C@@H](CC(=O)OCc1ccccc1)C(=O)NCCS(N)(=O)=O	ZINC000309859972	685102346	/nfs/dbraw/zinc/10/23/46/685102346.db2.gz	HKWVAURCXRBUFI-NSHDSACASA-N	0	3	329.378	-1.148	10	0		EAAEHN
O=S(=O)(CCNC1CCS(=O)(=O)CC1)N1CCOCC1	ZINC000312329132	685565011	/nfs/dbraw/zinc/56/50/11/685565011.db2.gz	HLOOQUDOXUEZNV-UHFFFAOYSA-N	0	3	326.440	-1.185	10	0		EAAEHN
O=S(=O)(NCC[C@H]1CNCCO1)C1CCS(=O)(=O)CC1	ZINC000312502269	685568248	/nfs/dbraw/zinc/56/82/48/685568248.db2.gz	XWCJCYJJLGJMSI-JTQLQIEISA-N	0	3	326.440	-1.139	10	0		EAAEHN
O=S(=O)(NCC[C@@H]1CNCCO1)C1CCS(=O)(=O)CC1	ZINC000312502271	685568156	/nfs/dbraw/zinc/56/81/56/685568156.db2.gz	XWCJCYJJLGJMSI-SNVBAGLBSA-N	0	3	326.440	-1.139	10	0		EAAEHN
CN(CCNCCS(C)(=O)=O)[C@@H]1CCN(S(C)(=O)=O)C1	ZINC000312700326	685574393	/nfs/dbraw/zinc/57/43/93/685574393.db2.gz	NSFRQOHXZIIZOU-LLVKDONJSA-N	0	3	327.472	-1.414	10	0		EAAEHN
CN(CCNCCS(C)(=O)=O)[C@H]1CCN(S(C)(=O)=O)C1	ZINC000312700328	685574301	/nfs/dbraw/zinc/57/43/01/685574301.db2.gz	NSFRQOHXZIIZOU-NSHDSACASA-N	0	3	327.472	-1.414	10	0		EAAEHN
O=S(=O)(CCNC[C@H]1CCS(=O)(=O)C1)N1CCOCC1	ZINC000312831858	685574449	/nfs/dbraw/zinc/57/44/49/685574449.db2.gz	DIPDUCPMIXQVLK-LLVKDONJSA-N	0	3	326.440	-1.327	10	0		EAAEHN
O=S(=O)(CCNC[C@@H]1CCS(=O)(=O)C1)N1CCOCC1	ZINC000312831860	685574224	/nfs/dbraw/zinc/57/42/24/685574224.db2.gz	DIPDUCPMIXQVLK-NSHDSACASA-N	0	3	326.440	-1.327	10	0		EAAEHN
CN([C@H]1CCN(S(C)(=O)=O)C1)S(=O)(=O)N1CCNCC1	ZINC000313022151	685575117	/nfs/dbraw/zinc/57/51/17/685575117.db2.gz	PGOYWUUWRKAYFL-JTQLQIEISA-N	0	3	326.444	-1.898	10	0		EAAEHN
CN([C@@H]1CCN(S(C)(=O)=O)C1)S(=O)(=O)N1CCNCC1	ZINC000313022154	685574952	/nfs/dbraw/zinc/57/49/52/685574952.db2.gz	PGOYWUUWRKAYFL-SNVBAGLBSA-N	0	3	326.444	-1.898	10	0		EAAEHN
NC(=O)[C@]1(O)CCN(C[C@@H](O)CN2C(=O)c3ccccc3C2=O)C1	ZINC000344559121	415282963	/nfs/dbraw/zinc/28/29/63/415282963.db2.gz	ZMEKOVZESUKPOE-HWPZZCPQSA-N	0	3	333.344	-1.434	10	0		EAAEHN
NC(=O)[C@@]1(O)CCN(C[C@H](O)CN2C(=O)c3ccccc3C2=O)C1	ZINC000344559125	375114237	/nfs/dbraw/zinc/11/42/37/375114237.db2.gz	ZMEKOVZESUKPOE-MGPLVRAMSA-N	0	3	333.344	-1.434	10	0		EAAEHN
NC(=O)[C@]1(O)CCN(C[C@H](O)CN2C(=O)c3ccccc3C2=O)C1	ZINC000344559127	415284705	/nfs/dbraw/zinc/28/47/05/415284705.db2.gz	ZMEKOVZESUKPOE-QFYYESIMSA-N	0	3	333.344	-1.434	10	0		EAAEHN
NC(=O)[C@@]1(O)CCN(C[C@@H](O)CN2C(=O)c3ccccc3C2=O)C1	ZINC000344559131	265218739	/nfs/dbraw/zinc/21/87/39/265218739.db2.gz	ZMEKOVZESUKPOE-QLJPJBMISA-N	0	3	333.344	-1.434	10	0		EAAEHN
CO[C@H]1C[C@H](C(=O)N2CCO[C@@H](CN(C)C)C2)N(S(C)(=O)=O)C1	ZINC000363749142	374381584	/nfs/dbraw/zinc/38/15/84/374381584.db2.gz	GVLGYIIHHQFSJC-RWMBFGLXSA-N	0	3	349.453	-1.176	10	0		EAAEHN
CO[C@H]1C[C@H](C(=O)N2CCO[C@H](CN(C)C)C2)N(S(C)(=O)=O)C1	ZINC000363749143	265214285	/nfs/dbraw/zinc/21/42/85/265214285.db2.gz	GVLGYIIHHQFSJC-YNEHKIRRSA-N	0	3	349.453	-1.176	10	0		EAAEHN
NC(=O)[C@@H]1CNCCN1C[C@H](O)CN1C(=O)c2ccccc2C1=O	ZINC000379248052	686404019	/nfs/dbraw/zinc/40/40/19/686404019.db2.gz	ZPVYTCWNBRLQHM-GWCFXTLKSA-N	0	3	332.360	-1.597	10	0		EAAEHN
NC(=O)[C@H]1CNCCN1C[C@H](O)CN1C(=O)c2ccccc2C1=O	ZINC000379248053	686403877	/nfs/dbraw/zinc/40/38/77/686403877.db2.gz	ZPVYTCWNBRLQHM-GXFFZTMASA-N	0	3	332.360	-1.597	10	0		EAAEHN
NC(=O)[C@@H]1CNCCN1C[C@@H](O)CN1C(=O)c2ccccc2C1=O	ZINC000379248054	686404003	/nfs/dbraw/zinc/40/40/03/686404003.db2.gz	ZPVYTCWNBRLQHM-MFKMUULPSA-N	0	3	332.360	-1.597	10	0		EAAEHN
NC(=O)[C@H]1CNCCN1C[C@@H](O)CN1C(=O)c2ccccc2C1=O	ZINC000379248055	686403481	/nfs/dbraw/zinc/40/34/81/686403481.db2.gz	ZPVYTCWNBRLQHM-ZWNOBZJWSA-N	0	3	332.360	-1.597	10	0		EAAEHN
NCC(=O)NCc1cn(Cc2nnnn2Cc2ccccc2)nn1	ZINC000379543111	685178882	/nfs/dbraw/zinc/17/88/82/685178882.db2.gz	TZLRZBTTZLZLKJ-UHFFFAOYSA-N	0	3	327.352	-1.064	10	0		EAAEHN
COC(=O)Cn1ncc(NCC2(O)CNC2)c(Br)c1=O	ZINC000379881708	686403996	/nfs/dbraw/zinc/40/39/96/686403996.db2.gz	RKKOIHCJYSIMCU-UHFFFAOYSA-N	0	3	347.169	-1.075	10	0		EAAEHN
CS(=O)(=O)CC1CCN(S(=O)(=O)N2CCNCC2)CC1	ZINC000380401530	686403823	/nfs/dbraw/zinc/40/38/23/686403823.db2.gz	BDUPFODBJJRACA-UHFFFAOYSA-N	0	3	325.456	-1.107	10	0		EAAEHN
CS(=O)(=O)C[C@@H]1CCCN(S(=O)(=O)N2CCNCC2)C1	ZINC000380453016	686403393	/nfs/dbraw/zinc/40/33/93/686403393.db2.gz	NSKUZXVAOVDQRY-LLVKDONJSA-N	0	3	325.456	-1.107	10	0		EAAEHN
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CO[C@@H]1CS(=O)(=O)C[C@@H]1N(C)S(=O)(=O)N1CCNCC1	ZINC000696861125	685784728	/nfs/dbraw/zinc/78/47/28/685784728.db2.gz	PLXVQCCDTOEURS-VHSXEESVSA-N	0	3	327.428	-2.120	10	0		EAAEHN
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CO[C@@H]1CS(=O)(=O)C[C@@H]1[N-]S(=O)(=O)C[C@H]1CCC[NH2+]C1	ZINC000696869489	685785667	/nfs/dbraw/zinc/78/56/67/685785667.db2.gz	WSJSMYUPESLLBF-GARJFASQSA-N	0	3	326.440	-1.283	10	0		EAAEHN
CO[C@@H]1CS(=O)(=O)C[C@H]1[N-]S(=O)(=O)C[C@@H]1CCC[NH2+]C1	ZINC000696869490	685785350	/nfs/dbraw/zinc/78/53/50/685785350.db2.gz	WSJSMYUPESLLBF-GMTAPVOTSA-N	0	3	326.440	-1.283	10	0		EAAEHN
CO[C@@H]1CS(=O)(=O)C[C@H]1[N-]S(=O)(=O)C[C@H]1CCC[NH2+]C1	ZINC000696869491	685785595	/nfs/dbraw/zinc/78/55/95/685785595.db2.gz	WSJSMYUPESLLBF-HBNTYKKESA-N	0	3	326.440	-1.283	10	0		EAAEHN
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CO[C@H]1CS(=O)(=O)C[C@@H]1[N-]S(=O)(=O)CC1CC[NH2+]CC1	ZINC000696870759	685785887	/nfs/dbraw/zinc/78/58/87/685785887.db2.gz	ZYOQYDXTNVHWMX-QWRGUYRKSA-N	0	3	326.440	-1.283	10	0		EAAEHN
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CO[C@H]1CS(=O)(=O)C[C@@H]1N(C)S(=O)(=O)CCNC1CC1	ZINC000696997573	685785583	/nfs/dbraw/zinc/78/55/83/685785583.db2.gz	AVTZXSBJLYPPCZ-QWRGUYRKSA-N	0	3	326.440	-1.188	10	0		EAAEHN
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CO[C@@H]1CS(=O)(=O)C[C@H]1[N-]S(=O)(=O)CCC[NH2+]C1CC1	ZINC000697024513	685785866	/nfs/dbraw/zinc/78/58/66/685785866.db2.gz	DQHXTIGDKWYCTJ-GHMZBOCLSA-N	0	3	326.440	-1.140	10	0		EAAEHN
CO[C@H]1CS(=O)(=O)C[C@H]1[N-]S(=O)(=O)CCC[NH2+]C1CC1	ZINC000697024514	685785573	/nfs/dbraw/zinc/78/55/73/685785573.db2.gz	DQHXTIGDKWYCTJ-MNOVXSKESA-N	0	3	326.440	-1.140	10	0		EAAEHN
CO[C@H]1CS(=O)(=O)C[C@@H]1[N-]S(=O)(=O)CCC[NH2+]C1CC1	ZINC000697024516	685785856	/nfs/dbraw/zinc/78/58/56/685785856.db2.gz	DQHXTIGDKWYCTJ-QWRGUYRKSA-N	0	3	326.440	-1.140	10	0		EAAEHN
CO[C@@H]1CS(=O)(=O)C[C@@H]1[N-]S(=O)(=O)CCC[NH2+]C1CC1	ZINC000697024518	685785753	/nfs/dbraw/zinc/78/57/53/685785753.db2.gz	DQHXTIGDKWYCTJ-WDEREUQCSA-N	0	3	326.440	-1.140	10	0		EAAEHN
CO[C@@H]1CS(=O)(=O)C[C@@H]1[N-]S(=O)(=O)[C@H](C)C[NH2+]C1CC1	ZINC000697025417	685785525	/nfs/dbraw/zinc/78/55/25/685785525.db2.gz	JRWAIVWCXCUVTI-DVVUODLYSA-N	0	3	326.440	-1.142	10	0		EAAEHN
CO[C@@H]1CS(=O)(=O)C[C@H]1[N-]S(=O)(=O)[C@H](C)C[NH2+]C1CC1	ZINC000697025419	685785405	/nfs/dbraw/zinc/78/54/05/685785405.db2.gz	JRWAIVWCXCUVTI-FBIMIBRVSA-N	0	3	326.440	-1.142	10	0		EAAEHN
CO[C@@H]1CS(=O)(=O)C[C@@H]1[N-]S(=O)(=O)[C@@H](C)C[NH2+]C1CC1	ZINC000697025422	685785436	/nfs/dbraw/zinc/78/54/36/685785436.db2.gz	JRWAIVWCXCUVTI-INTQDDNPSA-N	0	3	326.440	-1.142	10	0		EAAEHN
CO[C@@H]1CS(=O)(=O)C[C@H]1[N-]S(=O)(=O)[C@@H](C)C[NH2+]C1CC1	ZINC000697025424	685785696	/nfs/dbraw/zinc/78/56/96/685785696.db2.gz	JRWAIVWCXCUVTI-JMJZKYOTSA-N	0	3	326.440	-1.142	10	0		EAAEHN
CO[C@@H]1CS(=O)(=O)C[C@H]1N(C)CCNCCS(C)(=O)=O	ZINC000697028911	685785493	/nfs/dbraw/zinc/78/54/93/685785493.db2.gz	VTQLSUCXRFHDDY-GHMZBOCLSA-N	0	3	328.456	-1.636	10	0		EAAEHN
CO[C@H]1CS(=O)(=O)C[C@H]1N(C)CCNCCS(C)(=O)=O	ZINC000697028915	685785467	/nfs/dbraw/zinc/78/54/67/685785467.db2.gz	VTQLSUCXRFHDDY-MNOVXSKESA-N	0	3	328.456	-1.636	10	0		EAAEHN
CO[C@H]1CS(=O)(=O)C[C@@H]1N(C)CCNCCS(C)(=O)=O	ZINC000697028919	685785394	/nfs/dbraw/zinc/78/53/94/685785394.db2.gz	VTQLSUCXRFHDDY-QWRGUYRKSA-N	0	3	328.456	-1.636	10	0		EAAEHN
CO[C@@H]1CS(=O)(=O)C[C@@H]1N(C)CCNCCS(C)(=O)=O	ZINC000697028922	685785898	/nfs/dbraw/zinc/78/58/98/685785898.db2.gz	VTQLSUCXRFHDDY-WDEREUQCSA-N	0	3	328.456	-1.636	10	0		EAAEHN
CO[C@@H]1CS(=O)(=O)C[C@H]1NC1CCN(S(N)(=O)=O)CC1	ZINC000698679046	685793707	/nfs/dbraw/zinc/79/37/07/685793707.db2.gz	VYEVWFLXDSDFMB-NXEZZACHSA-N	0	3	327.428	-1.944	10	0		EAAEHN
CO[C@H]1CS(=O)(=O)C[C@@H]1NC1CCN(S(N)(=O)=O)CC1	ZINC000698679048	685793531	/nfs/dbraw/zinc/79/35/31/685793531.db2.gz	VYEVWFLXDSDFMB-UWVGGRQHSA-N	0	3	327.428	-1.944	10	0		EAAEHN
CO[C@@H]1CS(=O)(=O)C[C@@H]1NC1CCN(S(N)(=O)=O)CC1	ZINC000698679050	685793300	/nfs/dbraw/zinc/79/33/00/685793300.db2.gz	VYEVWFLXDSDFMB-VHSXEESVSA-N	0	3	327.428	-1.944	10	0		EAAEHN
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Cn1nnc(Br)c1S(=O)(=O)[N-][C@@H]1C[NH2+]C[C@@H]1O	ZINC000699908841	685795270	/nfs/dbraw/zinc/79/52/70/685795270.db2.gz	FJDPCUILDANBID-UHNVWZDZSA-N	0	3	326.176	-1.811	10	0		EAAEHN
Cn1nnc(Br)c1S(=O)(=O)[N-][C@@H]1C[NH2+]C[C@H]1O	ZINC000699949846	685795318	/nfs/dbraw/zinc/79/53/18/685795318.db2.gz	FJDPCUILDANBID-RFZPGFLSSA-N	0	3	326.176	-1.811	10	0		EAAEHN
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CN(Cc1ccccc1)C[C@@H](N)C(=O)N1C[C@H](C(N)=O)[C@H](C(N)=O)C1	ZINC000702453183	686433898	/nfs/dbraw/zinc/43/38/98/686433898.db2.gz	UWSKAJSBYIABTO-HZSPNIEDSA-N	0	3	347.419	-1.509	10	0		EAAEHN
CN(Cc1ccccc1)C[C@H](N)C(=O)N1C[C@H](C(N)=O)[C@@H](C(N)=O)C1	ZINC000702453192	686433821	/nfs/dbraw/zinc/43/38/21/686433821.db2.gz	UWSKAJSBYIABTO-IHRRRGAJSA-N	0	3	347.419	-1.509	10	0		EAAEHN
CN(Cc1ccccc1)C[C@H](N)C(=O)N1C[C@@H](C(N)=O)[C@H](C(N)=O)C1	ZINC000702453195	686433908	/nfs/dbraw/zinc/43/39/08/686433908.db2.gz	UWSKAJSBYIABTO-MCIONIFRSA-N	0	3	347.419	-1.509	10	0		EAAEHN
CN(Cc1ccccc1)C[C@H](N)C(=O)N1C[C@H](C(N)=O)[C@H](C(N)=O)C1	ZINC000702453201	686433839	/nfs/dbraw/zinc/43/38/39/686433839.db2.gz	UWSKAJSBYIABTO-MJBXVCDLSA-N	0	3	347.419	-1.509	10	0		EAAEHN
Cn1nnc(Br)c1S(=O)(=O)[N-]C[C@@H]1C[NH2+]C[C@H]1O	ZINC000702783301	685102286	/nfs/dbraw/zinc/10/22/86/685102286.db2.gz	YMNOIFZXNWSRHH-NTSWFWBYSA-N	0	3	340.203	-1.564	10	0		EAAEHN
Cn1nnc(Br)c1S(=O)(=O)[N-]C[C@H]1C[NH2+]C[C@H]1O	ZINC000702783302	685102217	/nfs/dbraw/zinc/10/22/17/685102217.db2.gz	YMNOIFZXNWSRHH-PHDIDXHHSA-N	0	3	340.203	-1.564	10	0		EAAEHN
Cn1nnc(Br)c1S(=O)(=O)[N-]C[C@H]1C[NH2+]C[C@@H]1O	ZINC000702783303	685102130	/nfs/dbraw/zinc/10/21/30/685102130.db2.gz	YMNOIFZXNWSRHH-RITPCOANSA-N	0	3	340.203	-1.564	10	0		EAAEHN
Cn1nnc(Br)c1S(=O)(=O)[N-]C[C@@H]1C[NH2+]C[C@@H]1O	ZINC000702783304	685102293	/nfs/dbraw/zinc/10/22/93/685102293.db2.gz	YMNOIFZXNWSRHH-WDSKDSINSA-N	0	3	340.203	-1.564	10	0		EAAEHN
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CS(=O)(=O)N[C@H]1CCN(CCN[C@H]2CCS(=O)(=O)C2)C1	ZINC000703162108	685175406	/nfs/dbraw/zinc/17/54/06/685175406.db2.gz	CWXDHEXJBJNIOJ-QWRGUYRKSA-N	0	3	325.456	-1.613	10	0		EAAEHN
CS(=O)(=O)N[C@H]1CCN(CCN[C@@H]2CCS(=O)(=O)C2)C1	ZINC000703162109	685175649	/nfs/dbraw/zinc/17/56/49/685175649.db2.gz	CWXDHEXJBJNIOJ-WDEREUQCSA-N	0	3	325.456	-1.613	10	0		EAAEHN
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Cn1nnc(Br)c1S(=O)(=O)[N-][C@H]1C[NH2+]C[C@H]1O	ZINC000704083762	685800771	/nfs/dbraw/zinc/80/07/71/685800771.db2.gz	FJDPCUILDANBID-CRCLSJGQSA-N	0	3	326.176	-1.811	10	0		EAAEHN
Cn1nnc(Br)c1S(=O)(=O)[N-][C@H]1C[NH2+]C[C@@H]1O	ZINC000704083767	685800990	/nfs/dbraw/zinc/80/09/90/685800990.db2.gz	FJDPCUILDANBID-WHFBIAKZSA-N	0	3	326.176	-1.811	10	0		EAAEHN
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Cn1nnc(Br)c1S(=O)(=O)[N-]C1(C[NH3+])COC1	ZINC000706623923	686390874	/nfs/dbraw/zinc/39/08/74/686390874.db2.gz	FCSOSKPUYVKBEU-UHFFFAOYSA-N	0	3	326.176	-1.416	10	0		EAAEHN
CO[C@@H]1CS(=O)(=O)C[C@H]1[N-]S(=O)(=O)C1CCC([NH3+])CC1	ZINC000708208551	686431987	/nfs/dbraw/zinc/43/19/87/686431987.db2.gz	VSKQBYHSKISRSU-JPPWEJMLSA-N	0	3	326.440	-1.012	10	0		EAAEHN
CO[C@H]1CS(=O)(=O)C[C@H]1[N-]S(=O)(=O)C1CCC([NH3+])CC1	ZINC000708208552	686432032	/nfs/dbraw/zinc/43/20/32/686432032.db2.gz	VSKQBYHSKISRSU-LXKPXOPUSA-N	0	3	326.440	-1.012	10	0		EAAEHN
CO[C@H]1CS(=O)(=O)C[C@@H]1[N-]S(=O)(=O)C1CCC([NH3+])CC1	ZINC000708208642	686432013	/nfs/dbraw/zinc/43/20/13/686432013.db2.gz	VSKQBYHSKISRSU-TVUZUIDESA-N	0	3	326.440	-1.012	10	0		EAAEHN
CO[C@@H]1CS(=O)(=O)C[C@@H]1[N-]S(=O)(=O)C1CCC([NH3+])CC1	ZINC000708208644	686431976	/nfs/dbraw/zinc/43/19/76/686431976.db2.gz	VSKQBYHSKISRSU-WFBLGPOFSA-N	0	3	326.440	-1.012	10	0		EAAEHN
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Cn1nnc(Br)c1S(=O)(=O)[N-][C@H]1CC[NH2+]C[C@H]1O	ZINC000710395557	686436647	/nfs/dbraw/zinc/43/66/47/686436647.db2.gz	QPRXIBHOBALQIA-NTSWFWBYSA-N	0	3	340.203	-1.421	10	0		EAAEHN
Cn1nnc(Br)c1S(=O)(=O)[N-][C@@H]1CC[NH2+]C[C@H]1O	ZINC000710395566	686436601	/nfs/dbraw/zinc/43/66/01/686436601.db2.gz	QPRXIBHOBALQIA-PHDIDXHHSA-N	0	3	340.203	-1.421	10	0		EAAEHN
Cn1nnc(Br)c1S(=O)(=O)[N-][C@@H]1CC[NH2+]C[C@@H]1O	ZINC000710395567	686436626	/nfs/dbraw/zinc/43/66/26/686436626.db2.gz	QPRXIBHOBALQIA-RITPCOANSA-N	0	3	340.203	-1.421	10	0		EAAEHN
Cn1nnc(Br)c1S(=O)(=O)[N-][C@H]1CC[NH2+]C[C@@H]1O	ZINC000710395568	686436657	/nfs/dbraw/zinc/43/66/57/686436657.db2.gz	QPRXIBHOBALQIA-WDSKDSINSA-N	0	3	340.203	-1.421	10	0		EAAEHN
CO[C@@H]1CS(=O)(=O)C[C@@H]1[N-]S(=O)(=O)[C@@H]1CC[C@@H](C[NH3+])C1	ZINC000712630912	686437810	/nfs/dbraw/zinc/43/78/10/686437810.db2.gz	LMKBSRICASSMHZ-CHWFTXMASA-N	0	3	326.440	-1.155	10	0		EAAEHN
CO[C@@H]1CS(=O)(=O)C[C@@H]1[N-]S(=O)(=O)[C@H]1CC[C@@H](C[NH3+])C1	ZINC000712630920	686438086	/nfs/dbraw/zinc/43/80/86/686438086.db2.gz	LMKBSRICASSMHZ-VPOLOUISSA-N	0	3	326.440	-1.155	10	0		EAAEHN
CO[C@@H]1CS(=O)(=O)C[C@@H]1[N-]S(=O)(=O)[C@H]1CC[C@H](C[NH3+])C1	ZINC000712630923	686438180	/nfs/dbraw/zinc/43/81/80/686438180.db2.gz	LMKBSRICASSMHZ-XWLWVQCSSA-N	0	3	326.440	-1.155	10	0		EAAEHN
CO[C@@H]1CS(=O)(=O)C[C@@H]1[N-]S(=O)(=O)[C@@H]1CC[C@H](C[NH3+])C1	ZINC000712630926	686437717	/nfs/dbraw/zinc/43/77/17/686437717.db2.gz	LMKBSRICASSMHZ-ZRUFSTJUSA-N	0	3	326.440	-1.155	10	0		EAAEHN
CO[C@@H]1CS(=O)(=O)C[C@H]1[N-]S(=O)(=O)[C@@H]1CC[C@H](C[NH3+])C1	ZINC000712817391	686416322	/nfs/dbraw/zinc/41/63/22/686416322.db2.gz	LMKBSRICASSMHZ-LNFKQOIKSA-N	0	3	326.440	-1.155	10	0		EAAEHN
CO[C@H]1CS(=O)(=O)C[C@@H]1[N-]S(=O)(=O)[C@@H]1CC[C@H](C[NH3+])C1	ZINC000712817392	686416327	/nfs/dbraw/zinc/41/63/27/686416327.db2.gz	LMKBSRICASSMHZ-VLEAKVRGSA-N	0	3	326.440	-1.155	10	0		EAAEHN
CO[C@H]1CS(=O)(=O)C[C@H]1[N-]S(=O)(=O)[C@@H]1CC[C@H](C[NH3+])C1	ZINC000712817393	686416307	/nfs/dbraw/zinc/41/63/07/686416307.db2.gz	LMKBSRICASSMHZ-ZDCRXTMVSA-N	0	3	326.440	-1.155	10	0		EAAEHN
Cn1nnc(Br)c1S(=O)(=O)[N-]C[C@H](O)C[NH+](C)C	ZINC000717306768	686439894	/nfs/dbraw/zinc/43/98/94/686439894.db2.gz	UPNWVFIDGOQXSV-LURJTMIESA-N	0	3	342.219	-1.222	10	0		EAAEHN
Cn1nnc(Br)c1S(=O)(=O)[N-]C[C@@H](O)C[NH+](C)C	ZINC000717306770	686439857	/nfs/dbraw/zinc/43/98/57/686439857.db2.gz	UPNWVFIDGOQXSV-ZCFIWIBFSA-N	0	3	342.219	-1.222	10	0		EAAEHN
CS(=O)(=O)N1CCN(C(=O)CN2CC[C@@H](C3OCCO3)C2)CC1	ZINC000719041347	686440411	/nfs/dbraw/zinc/44/04/11/686440411.db2.gz	AAJLAMSJERTRFZ-GFCCVEGCSA-N	0	3	347.437	-1.215	10	0		EAAEHN
CS(=O)(=O)N1CCN(C(=O)CN2CC[C@H](C3OCCO3)C2)CC1	ZINC000719041416	686440182	/nfs/dbraw/zinc/44/01/82/686440182.db2.gz	AAJLAMSJERTRFZ-LBPRGKRZSA-N	0	3	347.437	-1.215	10	0		EAAEHN
CO[C@]1(CNS(=O)(=O)N2CCNCC2)CCS(=O)(=O)C1	ZINC000720932386	686441259	/nfs/dbraw/zinc/44/12/59/686441259.db2.gz	AQKDJPCXFMGECS-JTQLQIEISA-N	0	3	327.428	-2.070	10	0		EAAEHN
CO[C@@]1(CNS(=O)(=O)N2CCNCC2)CCS(=O)(=O)C1	ZINC000720932388	686441194	/nfs/dbraw/zinc/44/11/94/686441194.db2.gz	AQKDJPCXFMGECS-SNVBAGLBSA-N	0	3	327.428	-2.070	10	0		EAAEHN
CO[C@@]1(CNS(=O)(=O)CCNC2CC2)CCS(=O)(=O)C1	ZINC000720939653	686440728	/nfs/dbraw/zinc/44/07/28/686440728.db2.gz	WKUPGJBAADJTHP-LLVKDONJSA-N	0	3	326.440	-1.139	10	0		EAAEHN
CO[C@]1(CNS(=O)(=O)CCNC2CC2)CCS(=O)(=O)C1	ZINC000720939656	686441179	/nfs/dbraw/zinc/44/11/79/686441179.db2.gz	WKUPGJBAADJTHP-NSHDSACASA-N	0	3	326.440	-1.139	10	0		EAAEHN
CO[C@@H]1C[NH2+]C[C@@H]1S(=O)(=O)[N-]CC(C)(C)NS(C)(=O)=O	ZINC000721834742	686442244	/nfs/dbraw/zinc/44/22/44/686442244.db2.gz	WUOJXRNTIKRCBU-BDAKNGLRSA-N	0	3	329.444	-1.780	10	0		EAAEHN
CO[C@H]1C[NH2+]C[C@H]1S(=O)(=O)[N-]CC(C)(C)NS(C)(=O)=O	ZINC000721834744	686442220	/nfs/dbraw/zinc/44/22/20/686442220.db2.gz	WUOJXRNTIKRCBU-DTWKUNHWSA-N	0	3	329.444	-1.780	10	0		EAAEHN
CO[C@H]1C[NH2+]C[C@@H]1S(=O)(=O)[N-]CC(C)(C)NS(C)(=O)=O	ZINC000721834745	686442231	/nfs/dbraw/zinc/44/22/31/686442231.db2.gz	WUOJXRNTIKRCBU-IUCAKERBSA-N	0	3	329.444	-1.780	10	0		EAAEHN
CO[C@@H]1C[NH2+]C[C@H]1S(=O)(=O)[N-]CC(C)(C)NS(C)(=O)=O	ZINC000721834747	686442199	/nfs/dbraw/zinc/44/21/99/686442199.db2.gz	WUOJXRNTIKRCBU-RKDXNWHRSA-N	0	3	329.444	-1.780	10	0		EAAEHN
Cn1nnc(Br)c1S(=O)(=O)[N-][C@@H]1COCC[C@@H]1[NH3+]	ZINC000721978387	686442169	/nfs/dbraw/zinc/44/21/69/686442169.db2.gz	GQLKZPOYGJSGAO-NTSWFWBYSA-N	0	3	340.203	-1.028	10	0		EAAEHN
Cn1nnc(Br)c1S(=O)(=O)[N-][C@@H]1COCC[C@H]1[NH3+]	ZINC000721978391	686442157	/nfs/dbraw/zinc/44/21/57/686442157.db2.gz	GQLKZPOYGJSGAO-PHDIDXHHSA-N	0	3	340.203	-1.028	10	0		EAAEHN
Cn1nnc(Br)c1S(=O)(=O)[N-][C@H]1COCC[C@H]1[NH3+]	ZINC000721978393	686442215	/nfs/dbraw/zinc/44/22/15/686442215.db2.gz	GQLKZPOYGJSGAO-RITPCOANSA-N	0	3	340.203	-1.028	10	0		EAAEHN
Cn1nnc(Br)c1S(=O)(=O)[N-][C@H]1COCC[C@@H]1[NH3+]	ZINC000721978396	686442189	/nfs/dbraw/zinc/44/21/89/686442189.db2.gz	GQLKZPOYGJSGAO-WDSKDSINSA-N	0	3	340.203	-1.028	10	0		EAAEHN
C[NH2+]C[C@H]1C[C@H](S(=O)(=O)[N-][C@@H]2CS(=O)(=O)C[C@@H]2OC)C1	ZINC000723245197	686468980	/nfs/dbraw/zinc/46/89/80/686468980.db2.gz	QUXKWVGDJWIZQN-DBIOUOCHSA-N	0	3	326.440	-1.284	10	0		EAAEHN
C[NH2+]C[C@H]1C[C@H](S(=O)(=O)[N-][C@@H]2CS(=O)(=O)C[C@H]2OC)C1	ZINC000723245198	686468940	/nfs/dbraw/zinc/46/89/40/686468940.db2.gz	QUXKWVGDJWIZQN-GWOFURMSSA-N	0	3	326.440	-1.284	10	0		EAAEHN
C[NH2+]C[C@H]1C[C@H](S(=O)(=O)[N-][C@H]2CS(=O)(=O)C[C@@H]2OC)C1	ZINC000723245199	686468869	/nfs/dbraw/zinc/46/88/69/686468869.db2.gz	QUXKWVGDJWIZQN-NAKRPEOUSA-N	0	3	326.440	-1.284	10	0		EAAEHN
C[NH2+]C[C@H]1C[C@H](S(=O)(=O)[N-][C@H]2CS(=O)(=O)C[C@H]2OC)C1	ZINC000723245200	686468994	/nfs/dbraw/zinc/46/89/94/686468994.db2.gz	QUXKWVGDJWIZQN-XWLWVQCSSA-N	0	3	326.440	-1.284	10	0		EAAEHN
C[NH2+]CC1CC(S(=O)(=O)[N-][C@@H]2CS(=O)(=O)C[C@H]2OC)C1	ZINC000723415732	686480911	/nfs/dbraw/zinc/48/09/11/686480911.db2.gz	QUXKWVGDJWIZQN-JPPWEJMLSA-N	0	3	326.440	-1.284	10	0		EAAEHN
C[NH2+]CC1CC(S(=O)(=O)[N-][C@@H]2CS(=O)(=O)C[C@@H]2OC)C1	ZINC000723415733	686480770	/nfs/dbraw/zinc/48/07/70/686480770.db2.gz	QUXKWVGDJWIZQN-LXKPXOPUSA-N	0	3	326.440	-1.284	10	0		EAAEHN
C[NH2+]CC1CC(S(=O)(=O)[N-][C@H]2CS(=O)(=O)C[C@@H]2OC)C1	ZINC000723415735	686480759	/nfs/dbraw/zinc/48/07/59/686480759.db2.gz	QUXKWVGDJWIZQN-TVUZUIDESA-N	0	3	326.440	-1.284	10	0		EAAEHN
C[NH2+]CC1CC(S(=O)(=O)[N-][C@H]2CS(=O)(=O)C[C@H]2OC)C1	ZINC000723415736	686481173	/nfs/dbraw/zinc/48/11/73/686481173.db2.gz	QUXKWVGDJWIZQN-WFBLGPOFSA-N	0	3	326.440	-1.284	10	0		EAAEHN
C[NH2+]C[C@H]1C[C@@H](S(=O)(=O)[N-][C@@H]2CS(=O)(=O)C[C@H]2OC)C1	ZINC000723469828	686484253	/nfs/dbraw/zinc/48/42/53/686484253.db2.gz	QUXKWVGDJWIZQN-LMLFDSFASA-N	0	3	326.440	-1.284	10	0		EAAEHN
C[NH2+]C[C@H]1C[C@@H](S(=O)(=O)[N-][C@H]2CS(=O)(=O)C[C@@H]2OC)C1	ZINC000723469829	686484159	/nfs/dbraw/zinc/48/41/59/686484159.db2.gz	QUXKWVGDJWIZQN-VLEAKVRGSA-N	0	3	326.440	-1.284	10	0		EAAEHN
C[NH2+]C[C@H]1C[C@@H](S(=O)(=O)[N-][C@@H]2CS(=O)(=O)C[C@@H]2OC)C1	ZINC000723469830	686483895	/nfs/dbraw/zinc/48/38/95/686483895.db2.gz	QUXKWVGDJWIZQN-YTWAJWBKSA-N	0	3	326.440	-1.284	10	0		EAAEHN
C[NH2+]C[C@H]1C[C@@H](S(=O)(=O)[N-][C@H]2CS(=O)(=O)C[C@H]2OC)C1	ZINC000723469831	686483881	/nfs/dbraw/zinc/48/38/81/686483881.db2.gz	QUXKWVGDJWIZQN-ZRUFSTJUSA-N	0	3	326.440	-1.284	10	0		EAAEHN
CO[C@@H]1C[NH2+]C[C@@H]1S(=O)(=O)[N-]C[C@@H]1CCCCS1(=O)=O	ZINC000822152462	686417000	/nfs/dbraw/zinc/41/70/00/686417000.db2.gz	RLTDAWZLWYKUTC-AXFHLTTASA-N	0	3	326.440	-1.140	10	0		EAAEHN
CO[C@@H]1C[NH2+]C[C@H]1S(=O)(=O)[N-]C[C@H]1CCCCS1(=O)=O	ZINC000822152463	686416613	/nfs/dbraw/zinc/41/66/13/686416613.db2.gz	RLTDAWZLWYKUTC-GMTAPVOTSA-N	0	3	326.440	-1.140	10	0		EAAEHN
CO[C@@H]1C[NH2+]C[C@H]1S(=O)(=O)[N-]C[C@@H]1CCCCS1(=O)=O	ZINC000822152464	686416597	/nfs/dbraw/zinc/41/65/97/686416597.db2.gz	RLTDAWZLWYKUTC-HBNTYKKESA-N	0	3	326.440	-1.140	10	0		EAAEHN
CO[C@@H]1C[NH2+]C[C@@H]1S(=O)(=O)[N-]C[C@H]1CCCCS1(=O)=O	ZINC000822152465	686416989	/nfs/dbraw/zinc/41/69/89/686416989.db2.gz	RLTDAWZLWYKUTC-MXWKQRLJSA-N	0	3	326.440	-1.140	10	0		EAAEHN
COC(=O)C[C@@H](NC(C)=O)C(=O)N1CN(CCN(C)C)C(=O)[C@@H]1C	ZINC000824133193	686417023	/nfs/dbraw/zinc/41/70/23/686417023.db2.gz	ZJNANFQUIPXWRY-CMPLNLGQSA-N	0	3	342.396	-1.367	10	0		EAAEHN
COC(=O)C[C@H](NC(C)=O)C(=O)N1CN(CCN(C)C)C(=O)[C@@H]1C	ZINC000824133194	686416925	/nfs/dbraw/zinc/41/69/25/686416925.db2.gz	ZJNANFQUIPXWRY-JQWIXIFHSA-N	0	3	342.396	-1.367	10	0		EAAEHN
COC(=O)C[C@H](NC(C)=O)C(=O)N1CN(CCN(C)C)C(=O)[C@H]1C	ZINC000824133195	686417067	/nfs/dbraw/zinc/41/70/67/686417067.db2.gz	ZJNANFQUIPXWRY-PWSUYJOCSA-N	0	3	342.396	-1.367	10	0		EAAEHN
COC(=O)C[C@@H](NC(C)=O)C(=O)N1CN(CCN(C)C)C(=O)[C@H]1C	ZINC000824133196	686416872	/nfs/dbraw/zinc/41/68/72/686416872.db2.gz	ZJNANFQUIPXWRY-ZYHUDNBSSA-N	0	3	342.396	-1.367	10	0		EAAEHN
CN(C)[C@@H]1CN(Cc2cn(C)c(=O)n(C)c2=O)C[C@@H]1n1ccnn1	ZINC000862496599	583429431	/nfs/dbraw/zinc/42/94/31/583429431.db2.gz	ADKJMINTMRUWLW-OLZOCXBDSA-N	0	3	333.396	-1.337	10	0		EAAEHN
O=C(CN1CCNC(=O)C1)NC[C@H](O)CN1CCc2ccccc2C1	ZINC000901065791	673900091	/nfs/dbraw/zinc/90/00/91/673900091.db2.gz	ATNDNAMVCVINRD-INIZCTEOSA-N	0	3	346.431	-1.046	10	0		EAAEHN
CN1CCN(c2cc3c(nn2)CCN(C(=O)C2(O)CNC2)C3)CC1	ZINC000952893222	686424467	/nfs/dbraw/zinc/42/44/67/686424467.db2.gz	GTTGUMQSFAVMCM-UHFFFAOYSA-N	0	3	332.408	-1.553	10	0		EAAEHN
CN(C)[C@@H]1CN(C(=O)CN2CCN(c3ncccn3)CC2)C[C@H]1O	ZINC001076107286	685230162	/nfs/dbraw/zinc/23/01/62/685230162.db2.gz	QAMFXXLIBABKFR-ZIAGYGMSSA-N	0	3	334.424	-1.268	10	0		EAAEHN