smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2	ZINC000003932034	560191592	/nfs/dbraw/zinc/19/15/92/560191592.db2.gz	CTFJMTPWQZXWGH-ISIOAQNYSA-N	-1	0	557.604	-0.313	1	30	in-vitro	KBEFRM
C[n+]1ccc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3[S@](=O)C2)cc1	ZINC000004212371	561694145	/nfs/dbraw/zinc/69/41/45/561694145.db2.gz	HCCFUFNFJIUPHS-RLBMXUFESA-O	-1	0	609.688	-0.320	1	30	in-man	KBEFRM
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(S(=O)(=O)c3c(C)noc3C)CC[C@H]12)c1csc(N)n1	ZINC000004620753	561695136	/nfs/dbraw/zinc/69/51/36/561695136.db2.gz	ZZBZFQSURZBKNP-UYGCHGTRSA-N	-1	0	524.537	-0.060	1	30		KBEFRM
CC(=O)N[C@@H](CS[C@@]12CC[C@]3(O)CC(C)=CC(=O)[C@@]3(O)[C@@]1(O)C(=O)c1cccc(O)c1C2=O)C(=O)[O-]	ZINC000013369990	560215225	/nfs/dbraw/zinc/21/52/25/560215225.db2.gz	QJBRZZUZDREZIP-AUGCJBFRSA-N	-1	0	519.528	-0.261	1	30	in-vitro	KBEFRM
CC(=O)N[C@@H](CS[C@@]12CC[C@]3(O)CC(C)=CC(=O)[C@]3(O)[C@@]1(O)C(=O)c1cccc(O)c1C2=O)C(=O)[O-]	ZINC000013369992	560215247	/nfs/dbraw/zinc/21/52/47/560215247.db2.gz	QJBRZZUZDREZIP-LFSOPECJSA-N	-1	0	519.528	-0.261	1	30	in-vitro	KBEFRM
CC(=O)N[C@@H](CS[C@@]12CC[C@@]3(O)CC(C)=CC(=O)[C@@]3(O)[C@@]1(O)C(=O)c1cccc(O)c1C2=O)C(=O)[O-]	ZINC000013369994	560215222	/nfs/dbraw/zinc/21/52/22/560215222.db2.gz	QJBRZZUZDREZIP-RREWDGISSA-N	-1	0	519.528	-0.261	1	30	in-vitro	KBEFRM
CC(=O)N[C@@H](CS[C@@]12CC[C@@]3(O)CC(C)=CC(=O)[C@]3(O)[C@@]1(O)C(=O)c1cccc(O)c1C2=O)C(=O)[O-]	ZINC000013369996	560215176	/nfs/dbraw/zinc/21/51/76/560215176.db2.gz	QJBRZZUZDREZIP-SDEOYNHJSA-N	-1	0	519.528	-0.261	1	30	in-vitro	KBEFRM
CO/N=C(\C(=O)N[C@H]1CN2CC(S(=O)(=O)c3c(C)noc3C)=C(C(=O)[O-])N2C1=O)c1csc(N)n1	ZINC000014088721	561736117	/nfs/dbraw/zinc/73/61/17/561736117.db2.gz	XVEYTTYGHSHSDX-OZUUCUQXSA-N	-1	0	525.525	-0.992	1	30		KBEFRM
CCOc1nn(C)c(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N/OCCF)c4csc(N)n4)[C@H]3CC2)nc1=O	ZINC000026144413	561767054	/nfs/dbraw/zinc/76/70/54/561767054.db2.gz	GQEZDFYIBBOWIC-ASUOTNMZSA-N	-1	0	582.596	-0.119	1	30		KBEFRM
Cn1nnnc1SC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/OCCF)c3csc(N)n3)[C@H]2CC1	ZINC000026152092	561767811	/nfs/dbraw/zinc/76/78/11/561767811.db2.gz	UCYZSIBRXGIWJU-PJRRQUIASA-N	-1	0	511.521	-0.483	1	30		KBEFRM
C#CCO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3cc(N)nc(N)n3)CS[C@@H]12)c1csc(N)n1	ZINC000026184843	561772406	/nfs/dbraw/zinc/77/24/06/561772406.db2.gz	IKWZSUSZEVJTOV-CTOQBFHWSA-N	-1	0	547.604	-0.478	1	30		KBEFRM
C#CCO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3cc(N)nc(N)n3)CS[C@H]12)c1csc(N)n1	ZINC000026184848	561772414	/nfs/dbraw/zinc/77/24/14/561772414.db2.gz	IKWZSUSZEVJTOV-NLZXZNHASA-N	-1	0	547.604	-0.478	1	30		KBEFRM
C#CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3cc(N)nc(N)n3)CS[C@@H]12)c1csc(N)n1	ZINC000026184852	561772403	/nfs/dbraw/zinc/77/24/03/561772403.db2.gz	IKWZSUSZEVJTOV-YBBHXOLFSA-N	-1	0	547.604	-0.478	1	30		KBEFRM
C#CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3cc(N)nc(N)n3)CS[C@H]12)c1csc(N)n1	ZINC000026184857	561772389	/nfs/dbraw/zinc/77/23/89/561772389.db2.gz	IKWZSUSZEVJTOV-LYIHBQPYSA-N	-1	0	547.604	-0.478	1	30		KBEFRM
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3cc(N)nc(N)n3)CS[C@@H]12)c1csc(N)n1	ZINC000026250701	561774133	/nfs/dbraw/zinc/77/41/33/561774133.db2.gz	POCHWZFWWHHERQ-GOYWGBOTSA-N	-1	0	523.582	-0.481	1	30		KBEFRM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3cc(N)nc(N)n3)CS[C@@H]12)c1csc(N)n1	ZINC000026250707	561774083	/nfs/dbraw/zinc/77/40/83/561774083.db2.gz	POCHWZFWWHHERQ-AMAOLIDASA-N	-1	0	523.582	-0.481	1	30		KBEFRM
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3cc(N)nc(N)n3)CS[C@H]12)c1csc(N)n1	ZINC000026250715	561774156	/nfs/dbraw/zinc/77/41/56/561774156.db2.gz	POCHWZFWWHHERQ-KQSJCSLWSA-N	-1	0	523.582	-0.481	1	30		KBEFRM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3cc(N)nc(N)n3)CS[C@H]12)c1csc(N)n1	ZINC000026250721	561774103	/nfs/dbraw/zinc/77/41/03/561774103.db2.gz	POCHWZFWWHHERQ-HLGSVHEWSA-N	-1	0	523.582	-0.481	1	30		KBEFRM
CCO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3cc(N)nc(N)n3)CS[C@@H]12)c1nsc(N)n1	ZINC000026254431	561774535	/nfs/dbraw/zinc/77/45/35/561774535.db2.gz	MOBHYNUNKCSCPY-DZQDJFSFSA-N	-1	0	538.597	-0.696	1	30		KBEFRM
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3cc(N)nc(N)n3)CS[C@@H]12)c1nsc(N)n1	ZINC000026254438	561774577	/nfs/dbraw/zinc/77/45/77/561774577.db2.gz	MOBHYNUNKCSCPY-VJNSGWFNSA-N	-1	0	538.597	-0.696	1	30		KBEFRM
CCO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3cc(N)nc(N)n3)CS[C@H]12)c1nsc(N)n1	ZINC000026254445	561774767	/nfs/dbraw/zinc/77/47/67/561774767.db2.gz	MOBHYNUNKCSCPY-HFUACAHRSA-N	-1	0	538.597	-0.696	1	30		KBEFRM
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3cc(N)nc(N)n3)CS[C@H]12)c1nsc(N)n1	ZINC000026254451	561774694	/nfs/dbraw/zinc/77/46/94/561774694.db2.gz	MOBHYNUNKCSCPY-XBVMGIGJSA-N	-1	0	538.597	-0.696	1	30		KBEFRM
CCO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3cc(N)nc(N)n3)CS[C@@H]12)c1csc(N)n1	ZINC000026266850	561776597	/nfs/dbraw/zinc/77/65/97/561776597.db2.gz	CXHMHQXUMNXPGR-PRHIETCFSA-N	-1	0	537.609	-0.091	1	30		KBEFRM
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3cc(N)nc(N)n3)CS[C@@H]12)c1csc(N)n1	ZINC000026266856	561776500	/nfs/dbraw/zinc/77/65/00/561776500.db2.gz	CXHMHQXUMNXPGR-GSHSLOTKSA-N	-1	0	537.609	-0.091	1	30		KBEFRM
CCO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3cc(N)nc(N)n3)CS[C@H]12)c1csc(N)n1	ZINC000026266862	561776475	/nfs/dbraw/zinc/77/64/75/561776475.db2.gz	CXHMHQXUMNXPGR-LZJZIJPRSA-N	-1	0	537.609	-0.091	1	30		KBEFRM
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3cc(N)nc(N)n3)CS[C@H]12)c1csc(N)n1	ZINC000026266869	561776480	/nfs/dbraw/zinc/77/64/80/561776480.db2.gz	CXHMHQXUMNXPGR-ZXVMAESKSA-N	-1	0	537.609	-0.091	1	30		KBEFRM
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/CSc3nnnn3C)SC[C@H]12)c1csc(N)n1	ZINC000026293308	561781047	/nfs/dbraw/zinc/78/10/47/561781047.db2.gz	UOQZPQDYPLRCQK-CPBVFGTBSA-N	-1	0	537.609	-0.314	1	30		KBEFRM
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)SC[C@H]12)c1csc(N)n1	ZINC000026293428	561781012	/nfs/dbraw/zinc/78/10/12/561781012.db2.gz	JISSARMJUIPFEA-NRUZGJDKSA-N	-1	0	511.571	-0.870	1	30		KBEFRM
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC(=O)N[C@@]1(C(=O)OCc2ccccc2)[C@@H](O)C[C@H]2C(C(N)=O)=CN(C)C[C@H]21	ZINC000026383383	561783638	/nfs/dbraw/zinc/78/36/38/561783638.db2.gz	FTPGKWQMGNSPNL-IZNYGRHFSA-N	-1	0	579.676	-0.444	1	30		KBEFRM
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)[O-])C(C)C	ZINC000026399551	561787985	/nfs/dbraw/zinc/78/79/85/561787985.db2.gz	ZBUBVXKZVZISJZ-VJARNRFFSA-N	-1	0	506.556	-0.415	1	30		KBEFRM
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N(C)[C@H](C=O)CC(=O)[O-])C(C)C	ZINC000026401083	561788294	/nfs/dbraw/zinc/78/82/94/561788294.db2.gz	WIAHQAGAEVRBIS-VJARNRFFSA-N	-1	0	506.556	-0.415	1	30		KBEFRM
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N(C)[C@@H](C)C(=O)N[C@H](C=O)CC(=O)[O-])C(C)C	ZINC000026468365	561789946	/nfs/dbraw/zinc/78/99/46/561789946.db2.gz	SOFJJRPBXAMEKH-VJARNRFFSA-N	-1	0	506.556	-0.415	1	30		KBEFRM
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(S(=O)(=O)c3cccnc3)CC[C@H]12)c1csc(N)n1	ZINC000026498584	561794832	/nfs/dbraw/zinc/79/48/32/561794832.db2.gz	QKEGTIOHKNTLLY-XXIKNYHBSA-N	-1	0	506.522	-0.270	1	30		KBEFRM
[NH3+]CCCC[C@H](NC(=O)[N-]S(=O)(=O)c1ccc(F)cc1)C(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000026731988	561816789	/nfs/dbraw/zinc/81/67/89/561816789.db2.gz	FXJBZDULGMZDFZ-ROUUACIJSA-N	-1	0	555.589	-0.443	1	30		KBEFRM
Cc1ccccc1S(=O)([O-])=NC(=O)N[C@@H](CCCC[NH3+])C(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000026738500	561817766	/nfs/dbraw/zinc/81/77/66/561817766.db2.gz	RQHMFTCTLGERLK-ROUUACIJSA-N	-1	0	551.626	-0.274	1	30		KBEFRM
CCCS(=O)(=O)C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/OCCF)c3csc(N)n3)CN2C1	ZINC000026953222	561829041	/nfs/dbraw/zinc/82/90/41/561829041.db2.gz	INVCEPNNAKNGOG-USTIHIBFSA-N	-1	0	504.522	-0.906	1	30		KBEFRM
CO/N=C(\C(=O)N[C@H]1CN2CC(S(=O)(=O)c3ccccc3)=C(C(=O)[O-])N2C1=O)c1csc(N)n1	ZINC000026957032	561829309	/nfs/dbraw/zinc/82/93/09/561829309.db2.gz	CKFJXLBYOBEWHC-VJIMGLEQSA-N	-1	0	506.522	-0.597	1	30		KBEFRM
CCCO/N=C(/C(=O)N[C@H]1CN2CC(S(=O)(=O)CCC)=C(C(=O)[O-])N2C1=O)c1csc(N)n1	ZINC000026959478	561829515	/nfs/dbraw/zinc/82/95/15/561829515.db2.gz	BMHKEGFSHSSJTJ-LNJADCQASA-N	-1	0	500.559	-0.465	1	30		KBEFRM
CCS(=O)(=O)C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/OCSC)c3csc(N)n3)CN2C1	ZINC000026969892	561830343	/nfs/dbraw/zinc/83/03/43/561830343.db2.gz	ORALIGYYYUJDKL-SRIVXJBOSA-N	-1	0	504.572	-0.945	1	30		KBEFRM
CO/N=C(\C(=O)N[C@@H]1CN2CC(C(=O)OCc3ccccc3)=C(C(=O)[O-])N2C1=O)c1csc(N)n1	ZINC000026972035	561830612	/nfs/dbraw/zinc/83/06/12/561830612.db2.gz	XFMNHMLQSNVIFM-MWVPELEOSA-N	-1	0	500.493	-0.285	1	30		KBEFRM
CO/N=C(\C(=O)N[C@H]1CN2CC(C(=O)OCc3ccccc3)=C(C(=O)[O-])N2C1=O)c1csc(N)n1	ZINC000026972037	561830549	/nfs/dbraw/zinc/83/05/49/561830549.db2.gz	XFMNHMLQSNVIFM-VAOUYBGWSA-N	-1	0	500.493	-0.285	1	30		KBEFRM
CCCS(=O)(=O)C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/OCC(F)(F)F)c3csc(N)n3)CN2C1	ZINC000026974486	561830653	/nfs/dbraw/zinc/83/06/53/561830653.db2.gz	DNJWXQZJKCUIPA-CTDKDSQOSA-N	-1	0	540.502	-0.313	1	30		KBEFRM
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CCC(=O)[O-])C(C)C	ZINC000027077447	561834498	/nfs/dbraw/zinc/83/44/98/561834498.db2.gz	YUXRGGDCVWEIKF-VJARNRFFSA-N	-1	0	506.556	-0.367	1	30		KBEFRM
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C=O)CCC(=O)[O-])C(C)C	ZINC000027077452	561834475	/nfs/dbraw/zinc/83/44/75/561834475.db2.gz	YUXRGGDCVWEIKF-TVLKCDEOSA-N	-1	0	506.556	-0.367	1	30		KBEFRM
C[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CS)Cc1ccccc1)[C@H](C)O)C(=O)[O-]	ZINC000027087758	561836743	/nfs/dbraw/zinc/83/67/43/561836743.db2.gz	GWPMPQFNUURVFL-QQDJQPFDSA-N	-1	0	602.710	-0.565	1	30		KBEFRM
CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(N)[nH+]3)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027212974	561847534	/nfs/dbraw/zinc/84/75/34/561847534.db2.gz	RKXKXFMQAKQXFL-YKPJPEQOSA-N	-1	0	609.672	-0.206	1	30		KBEFRM
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(N)[nH+]3)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027212978	561847542	/nfs/dbraw/zinc/84/75/42/561847542.db2.gz	RKXKXFMQAKQXFL-GOLHDHSTSA-N	-1	0	609.672	-0.206	1	30		KBEFRM
CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(N)[nH+]3)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027212982	561847519	/nfs/dbraw/zinc/84/75/19/561847519.db2.gz	RKXKXFMQAKQXFL-OMAIGZNCSA-N	-1	0	609.672	-0.206	1	30		KBEFRM
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(N)[nH+]3)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027212986	561847529	/nfs/dbraw/zinc/84/75/29/561847529.db2.gz	RKXKXFMQAKQXFL-WDDNQZOASA-N	-1	0	609.672	-0.206	1	30		KBEFRM
Cc1c2n(C)cn[n+]2c(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4cnc(N)s4)[C@@H]3SC2)nc1N	ZINC000027213512	561847658	/nfs/dbraw/zinc/84/76/58/561847658.db2.gz	AFKLYIJCABLOKI-DJJJIMSYSA-O	-1	0	663.744	-0.402	1	30		KBEFRM
Cc1c2n(C)cn[n+]2c(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4cnc(N)s4)[C@H]3SC2)nc1N	ZINC000027213515	561847725	/nfs/dbraw/zinc/84/77/25/561847725.db2.gz	AFKLYIJCABLOKI-ORAYPTAESA-O	-1	0	663.744	-0.402	1	30		KBEFRM
Cc1c2n(C)cn[n+]2c(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4cnc(N)s4)[C@@H]3SC2)nc1N	ZINC000027213517	561847643	/nfs/dbraw/zinc/84/76/43/561847643.db2.gz	AFKLYIJCABLOKI-YJYMSZOUSA-O	-1	0	663.744	-0.402	1	30		KBEFRM
Cc1c2n(C)cn[n+]2c(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4cnc(N)s4)[C@H]3SC2)nc1N	ZINC000027213521	561847666	/nfs/dbraw/zinc/84/76/66/561847666.db2.gz	AFKLYIJCABLOKI-BFUOFWGJSA-O	-1	0	663.744	-0.402	1	30		KBEFRM
COc1cc(N)nc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4cnc(N)s4)[C@@H]3SC2)[n+]1C	ZINC000027214477	561847902	/nfs/dbraw/zinc/84/79/02/561847902.db2.gz	KAJFLQMNLKTMMD-KSSFIOAISA-O	-1	0	639.718	-0.350	1	30		KBEFRM
COc1cc(N)nc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4cnc(N)s4)[C@H]3SC2)[n+]1C	ZINC000027214480	561847919	/nfs/dbraw/zinc/84/79/19/561847919.db2.gz	KAJFLQMNLKTMMD-KBXCAEBGSA-O	-1	0	639.718	-0.350	1	30		KBEFRM
COc1cc(N)nc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4cnc(N)s4)[C@@H]3SC2)[n+]1C	ZINC000027214484	561847907	/nfs/dbraw/zinc/84/79/07/561847907.db2.gz	KAJFLQMNLKTMMD-KDOFPFPSSA-O	-1	0	639.718	-0.350	1	30		KBEFRM
COc1cc(N)nc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4cnc(N)s4)[C@H]3SC2)[n+]1C	ZINC000027214488	561847904	/nfs/dbraw/zinc/84/79/04/561847904.db2.gz	KAJFLQMNLKTMMD-RDTXWAMCSA-O	-1	0	639.718	-0.350	1	30		KBEFRM
C[n+]1ccc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@@H]2SC1	ZINC000027214499	561847901	/nfs/dbraw/zinc/84/79/01/561847901.db2.gz	DNWASOSOEYLXCC-GUYCJALGSA-O	-1	0	609.692	-0.358	1	30		KBEFRM
C[n+]1ccc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@H]2SC1	ZINC000027214503	561847918	/nfs/dbraw/zinc/84/79/18/561847918.db2.gz	DNWASOSOEYLXCC-SUMWQHHRSA-O	-1	0	609.692	-0.358	1	30		KBEFRM
C[n+]1ccc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@@H]2SC1	ZINC000027214507	561847903	/nfs/dbraw/zinc/84/79/03/561847903.db2.gz	DNWASOSOEYLXCC-DYVFJYSZSA-O	-1	0	609.692	-0.358	1	30		KBEFRM
C[n+]1ccc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@H]2SC1	ZINC000027214511	561847924	/nfs/dbraw/zinc/84/79/24/561847924.db2.gz	DNWASOSOEYLXCC-CXAGYDPISA-O	-1	0	609.692	-0.358	1	30		KBEFRM
Cn1cn[n+]2c1cc(N)nc2SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@@H]2SC1	ZINC000027215138	561848159	/nfs/dbraw/zinc/84/81/59/561848159.db2.gz	ZNOYLTOCDJHOTF-KSSFIOAISA-O	-1	0	649.717	-0.711	1	30		KBEFRM
Cn1cn[n+]2c1cc(N)nc2SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@H]2SC1	ZINC000027215142	561848153	/nfs/dbraw/zinc/84/81/53/561848153.db2.gz	ZNOYLTOCDJHOTF-KBXCAEBGSA-O	-1	0	649.717	-0.711	1	30		KBEFRM
Cn1cn[n+]2c1cc(N)nc2SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@@H]2SC1	ZINC000027215144	561848118	/nfs/dbraw/zinc/84/81/18/561848118.db2.gz	ZNOYLTOCDJHOTF-KDOFPFPSSA-O	-1	0	649.717	-0.711	1	30		KBEFRM
Cn1cn[n+]2c1cc(N)nc2SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@H]2SC1	ZINC000027215148	561848136	/nfs/dbraw/zinc/84/81/36/561848136.db2.gz	ZNOYLTOCDJHOTF-RDTXWAMCSA-O	-1	0	649.717	-0.711	1	30		KBEFRM
CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)c4c([n+]3N)CCCC4)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027300928	561848962	/nfs/dbraw/zinc/84/89/62/561848962.db2.gz	JQELYZRKJRMRPA-YWZLYKJASA-O	-1	0	664.772	-0.303	1	30		KBEFRM
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)c4c([n+]3N)CCCC4)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027300934	561849001	/nfs/dbraw/zinc/84/90/01/561849001.db2.gz	JQELYZRKJRMRPA-QRWLVFNGSA-O	-1	0	664.772	-0.303	1	30		KBEFRM
CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)c4c([n+]3N)CCCC4)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027300941	561849149	/nfs/dbraw/zinc/84/91/49/561849149.db2.gz	JQELYZRKJRMRPA-MGPUTAFESA-O	-1	0	664.772	-0.303	1	30		KBEFRM
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)c4c([n+]3N)CCCC4)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027300946	561849124	/nfs/dbraw/zinc/84/91/24/561849124.db2.gz	JQELYZRKJRMRPA-FOIQADDNSA-O	-1	0	664.772	-0.303	1	30		KBEFRM
CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)c4c([n+]3N)CCC4)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027301281	561849147	/nfs/dbraw/zinc/84/91/47/561849147.db2.gz	PNEQSCRCJIHKNY-LIRRHRJNSA-O	-1	0	650.745	-0.693	1	30		KBEFRM
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)c4c([n+]3N)CCC4)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027301286	561849168	/nfs/dbraw/zinc/84/91/68/561849168.db2.gz	PNEQSCRCJIHKNY-KUHUBIRLSA-O	-1	0	650.745	-0.693	1	30		KBEFRM
CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)c4c([n+]3N)CCC4)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027301294	561849132	/nfs/dbraw/zinc/84/91/32/561849132.db2.gz	PNEQSCRCJIHKNY-IFXJQAMLSA-O	-1	0	650.745	-0.693	1	30		KBEFRM
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)c4c([n+]3N)CCC4)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027301302	561849137	/nfs/dbraw/zinc/84/91/37/561849137.db2.gz	PNEQSCRCJIHKNY-AUUYWEPGSA-O	-1	0	650.745	-0.693	1	30		KBEFRM
Cc1n[n+]2c(c(C)c(N)nc2SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4cnc(N)s4)[C@@H]3SC2)n1C	ZINC000027302129	561849243	/nfs/dbraw/zinc/84/92/43/561849243.db2.gz	GYBQLHNTNCQEFU-XOBRGWDASA-O	-1	0	677.771	-0.094	1	30		KBEFRM
Cc1n[n+]2c(c(C)c(N)nc2SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4cnc(N)s4)[C@H]3SC2)n1C	ZINC000027302135	561849216	/nfs/dbraw/zinc/84/92/16/561849216.db2.gz	GYBQLHNTNCQEFU-VBKZILBWSA-O	-1	0	677.771	-0.094	1	30		KBEFRM
Cc1n[n+]2c(c(C)c(N)nc2SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4cnc(N)s4)[C@@H]3SC2)n1C	ZINC000027302141	561849209	/nfs/dbraw/zinc/84/92/09/561849209.db2.gz	GYBQLHNTNCQEFU-VLIAUNLRSA-O	-1	0	677.771	-0.094	1	30		KBEFRM
Cc1n[n+]2c(c(C)c(N)nc2SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4cnc(N)s4)[C@H]3SC2)n1C	ZINC000027302148	561849211	/nfs/dbraw/zinc/84/92/11/561849211.db2.gz	GYBQLHNTNCQEFU-JLTOFOAXSA-O	-1	0	677.771	-0.094	1	30		KBEFRM
Nc1nc(/C(=N/OC[C@@H]2CN(O)C[C@H](O)C2=O)C(=O)N[C@@H]2C(=O)[C@H]3C(C(=O)[O-])=C(CSc4cnns4)CS[C@H]23)cs1	ZINC000027306641	561849808	/nfs/dbraw/zinc/84/98/08/561849808.db2.gz	JBFNEPNKYUJROU-ZRMJGOEFSA-N	-1	0	641.735	-0.479	1	30		KBEFRM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N(C)O)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000027418958	561857381	/nfs/dbraw/zinc/85/73/81/561857381.db2.gz	JXTPEUPEGLHQKL-OVWQWFNUSA-N	-1	0	561.633	-0.649	1	30		KBEFRM
C=CC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(C)C)C(C)C)C(=O)C(=O)CC(C)C	ZINC000027764012	561884347	/nfs/dbraw/zinc/88/43/47/561884347.db2.gz	GPHMHFWYTXDNKG-SUISXLKUSA-N	-1	0	722.837	-0.344	1	30		KBEFRM
C=CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(C)C)C(C)C)C(=O)C(=O)CC(C)C	ZINC000027764020	561884341	/nfs/dbraw/zinc/88/43/41/561884341.db2.gz	GPHMHFWYTXDNKG-GNUVGTJFSA-N	-1	0	722.837	-0.344	1	30		KBEFRM
C=CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(C)C)C(C)C)C(=O)C(=O)[C@H]1CC=CCC1	ZINC000027769164	561885077	/nfs/dbraw/zinc/88/50/77/561885077.db2.gz	FRBZJCMGIJTZND-QQRWRABKSA-N	-1	0	746.859	-0.034	1	30		KBEFRM
C=CC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(C)C)C(C)C)C(=O)C(=O)[C@H]1CC=CCC1	ZINC000027769170	561885046	/nfs/dbraw/zinc/88/50/46/561885046.db2.gz	FRBZJCMGIJTZND-XVPLTGSVSA-N	-1	0	746.859	-0.034	1	30		KBEFRM
C=CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(C)C)C(C)C)C(=O)C(=O)[C@@H]1CC=CCC1	ZINC000027769177	561885013	/nfs/dbraw/zinc/88/50/13/561885013.db2.gz	FRBZJCMGIJTZND-KIWWDBBHSA-N	-1	0	746.859	-0.034	1	30		KBEFRM
C=CC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(C)C)C(C)C)C(=O)C(=O)[C@@H]1CC=CCC1	ZINC000027769184	561885033	/nfs/dbraw/zinc/88/50/33/561885033.db2.gz	FRBZJCMGIJTZND-AVHYDIOYSA-N	-1	0	746.859	-0.034	1	30		KBEFRM
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N2CCC[C@H]2C(=O)NO)C(=O)[O-])cc1	ZINC000028713649	561954117	/nfs/dbraw/zinc/95/41/17/561954117.db2.gz	UYVVHTPVCDOQRA-IRXDYDNUSA-N	-1	0	566.579	-0.320	1	30	in-vivo	KBEFRM
C=C1[C@H](n2ccc(NC(=O)O[C@@H](C)[C@@H](NC(=O)[C@H](CC3CCCCC3)NC=O)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821218	561966393	/nfs/dbraw/zinc/96/63/93/561966393.db2.gz	AQAVSGYMVJTACR-IJJPRPOHSA-N	-1	0	565.580	-0.359	1	30		KBEFRM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccc(Cl)cc2O)[C@@H](O)[C@H]1O	ZINC000028865775	561973444	/nfs/dbraw/zinc/97/34/44/561973444.db2.gz	AVIWYLJMLPPXAR-CNEMSGBDSA-N	-1	0	500.877	-0.347	1	30		KBEFRM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2cc(Cl)ccc2O)[C@@H](O)[C@H]1O	ZINC000028865782	561973432	/nfs/dbraw/zinc/97/34/32/561973432.db2.gz	GFTRYPBCUKWZDW-CNEMSGBDSA-N	-1	0	500.877	-0.347	1	30		KBEFRM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccc(Br)cc2O)[C@@H](O)[C@H]1O	ZINC000028865793	561973414	/nfs/dbraw/zinc/97/34/14/561973414.db2.gz	LBMUMYMHOQVHIS-CNEMSGBDSA-N	-1	0	545.328	-0.238	1	30		KBEFRM
CCCc1c[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4nsc(N)n4)[C@H]3SC2)n(C)c1N	ZINC000029060075	561995542	/nfs/dbraw/zinc/99/55/42/561995542.db2.gz	VTFNARBHCRVCNH-IMFWVFAXSA-O	-1	0	608.683	-0.696	1	30		KBEFRM
C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4CCNC(N)=O)CS[C@H]12)c1nc(N)sc1Cl)C(=O)[O-]	ZINC000029062006	561995884	/nfs/dbraw/zinc/99/58/84/561995884.db2.gz	QGAGINZAJAFQQL-FYMKGFMKSA-O	-1	0	693.144	-0.078	1	30		KBEFRM
C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4CC(N)=O)CS[C@H]12)c1nc(N)sc1Cl)C(=O)[O-]	ZINC000029063145	561996138	/nfs/dbraw/zinc/99/61/38/561996138.db2.gz	HVNPZSKXUXIVKH-RUYKJSAWSA-O	-1	0	664.102	-0.261	1	30		KBEFRM
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C[NH3+])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000029215512	562006366	/nfs/dbraw/zinc/00/63/66/562006366.db2.gz	HOBLRYONHCKQLD-OYIKLAANSA-N	-1	0	523.535	-0.422	1	30		KBEFRM
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](CC=O)CC(=O)[O-])C(C)C	ZINC000029246853	562010714	/nfs/dbraw/zinc/01/07/14/562010714.db2.gz	LHMYUEZQAHSYBE-TVLKCDEOSA-N	-1	0	506.556	-0.367	1	30		KBEFRM
CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])N1CC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)OCc2ccccc2)C1=O)C(=O)[O-]	ZINC000029407958	562021069	/nfs/dbraw/zinc/02/10/69/562021069.db2.gz	FKBOYRUOKSAHDR-TUFLPTIASA-N	-1	0	619.676	-0.489	1	30		KBEFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1	ZINC000029480107	562027114	/nfs/dbraw/zinc/02/71/14/562027114.db2.gz	ONZVTUMZHXUDKW-FQEVSTJZSA-N	-1	0	619.686	-0.576	1	30		KBEFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1	ZINC000029480123	562027137	/nfs/dbraw/zinc/02/71/37/562027137.db2.gz	VZTIZDDGTVCZSD-IBGZPJMESA-N	-1	0	605.659	-0.966	1	30		KBEFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCC[C@H]2C(=O)NCC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1	ZINC000029480773	562027227	/nfs/dbraw/zinc/02/72/27/562027227.db2.gz	KOPXGBKOHRIJPG-SFHVURJKSA-N	-1	0	565.634	-0.425	1	30		KBEFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCC[C@@H]2C(=O)Nc2ccc(S(=O)(=O)NN=C(N)N)cc2)cc1	ZINC000029482601	562027692	/nfs/dbraw/zinc/02/76/92/562027692.db2.gz	QNRXKZUDSAQTOG-QGZVFWFLSA-N	-1	0	523.597	-0.037	1	30		KBEFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCC[C@H]2C(=O)NCC(=O)Nc2ccc(S(=O)(=O)NN=C(N)N)cc2)cc1	ZINC000029483427	562027891	/nfs/dbraw/zinc/02/78/91/562027891.db2.gz	CEKFFHDFECAAGS-SFHVURJKSA-N	-1	0	580.649	-0.921	1	30		KBEFRM
Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc5c([nH]c(=O)[nH]c5=O)s4)CC[C@H]23)cs1	ZINC000029571533	562035672	/nfs/dbraw/zinc/03/56/72/562035672.db2.gz	WDHYAPGJYFHUGM-UOJDVELQSA-N	-1	0	596.604	-0.020	1	30		KBEFRM
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@H](O)c2cccc(C(=O)[O-])c2)nc3NCC)[C@H](O)[C@@H]1O	ZINC000034800719	562040988	/nfs/dbraw/zinc/04/09/88/562040988.db2.gz	PIJFDUYGIMMLFG-IQIZDACOSA-N	-1	0	510.507	-0.203	1	30		KBEFRM
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@@H](O)c2cccc(C(=O)[O-])c2)nc3NCC)[C@H](O)[C@@H]1O	ZINC000034800720	562040993	/nfs/dbraw/zinc/04/09/93/562040993.db2.gz	PIJFDUYGIMMLFG-TUUFUFLPSA-N	-1	0	510.507	-0.203	1	30		KBEFRM
O=C([N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3NC2CC2)[C@H](O)[C@@H]1O)c1ccccc1O	ZINC000040379027	562073249	/nfs/dbraw/zinc/07/32/49/562073249.db2.gz	MKUIZSJYRAYXLR-KHTYJDQRSA-N	-1	0	506.497	-0.008	1	30		KBEFRM
C[C@H]1c2ccc(NC(=O)CN(C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000040741392	562079209	/nfs/dbraw/zinc/07/92/09/562079209.db2.gz	VFQAETIAQPBJDZ-ARJQZOJPSA-N	-1	0	544.561	-0.848	1	30		KBEFRM
C[C@H]1c2ccc(NC(=O)CN(C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000040741393	562079192	/nfs/dbraw/zinc/07/91/92/562079192.db2.gz	VFQAETIAQPBJDZ-VWRDRILKSA-N	-1	0	544.561	-0.848	1	30		KBEFRM
C[C@H]1c2ccc(NC(=O)CN(C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000040741394	562079249	/nfs/dbraw/zinc/07/92/49/562079249.db2.gz	VFQAETIAQPBJDZ-GZTMYYQGSA-N	-1	0	544.561	-0.848	1	30		KBEFRM
C[C@H]1c2ccc(NC(=O)CN(C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000040741395	562079232	/nfs/dbraw/zinc/07/92/32/562079232.db2.gz	VFQAETIAQPBJDZ-LFJDSDLTSA-N	-1	0	544.561	-0.848	1	30		KBEFRM
N#[N+][N-]c1nc2c(ncn2[C@@H]2O[C@H](COS(=O)(=O)[N-]C(=O)c3ccccc3O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000040834732	562080017	/nfs/dbraw/zinc/08/00/17/562080017.db2.gz	DWDARADGXFGSJZ-UBEDBUPSSA-N	-1	0	507.445	-0.634	1	30		KBEFRM
[N-]=[N+]=Nc1nc2c(ncnc2N)n1[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O	ZINC000040981172	562087513	/nfs/dbraw/zinc/08/75/13/562087513.db2.gz	NHBVAQNNKSSDJZ-UBEDBUPSSA-N	-1	0	507.445	-0.634	1	30		KBEFRM
[NH3+][C@@H](CCC(=O)N[C@@H](CCN(O)C(=O)c1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000043071275	562645582	/nfs/dbraw/zinc/64/55/82/562645582.db2.gz	RNLVVMWKPTVNKD-STQMWFEESA-N	-1	0	503.306	-0.452	1	30		KBEFRM
CN1[C@@H]2[C@H](C(=O)[O-])C[C@H]1[C@@H](C#N)N1[C@@H](CO)C3=C(C[C@@H]21)C(=O)C(SCCO)=C(SCCO)C3=O	ZINC000043100288	562645923	/nfs/dbraw/zinc/64/59/23/562645923.db2.gz	IOQBKMIUJWLBST-WWJWCPLUSA-N	-1	0	509.606	-0.788	1	30		KBEFRM
CCCCc1cn(-c2nc3c(ncn3[C@@H]3O[C@H](COS(=O)(=O)[N-]C(=O)c4ccccc4O)[C@@H](O)[C@H]3O)c(N)n2)nn1	ZINC000044281330	562653118	/nfs/dbraw/zinc/65/31/18/562653118.db2.gz	KFZKSTNHOKKOFU-UVLLPENVSA-N	-1	0	589.591	-0.077	1	30		KBEFRM
Nc1nc(-n2cc(C3CC3)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O	ZINC000044307150	562653956	/nfs/dbraw/zinc/65/39/56/562653956.db2.gz	KOQYVQNBKJVDPM-VGKBRBPRSA-N	-1	0	573.548	-0.542	1	30		KBEFRM
C=C[C@@H]1[C@H](/C=C/c2cc(C(=O)[O-])c[n+](CCCC(=O)[O-])c2)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000044307246	291621831	/nfs/dbraw/zinc/62/18/31/291621831.db2.gz	DRYLFSKCXKHLKH-XBRJNPSZSA-O	-1	0	580.563	-0.802	1	30	biogenic,in-vitro	KBEFRM
CC(C)(C)c1cn(-c2nc3c(ncn3[C@@H]3O[C@H](COS(=O)(=O)[N-]C(=O)c4ccccc4O)[C@@H](O)[C@H]3O)c(N)n2)nn1	ZINC000044350947	562654443	/nfs/dbraw/zinc/65/44/43/562654443.db2.gz	PANKGFNUGHGKED-TXRZWFJJSA-N	-1	0	589.591	-0.122	1	30		KBEFRM
C=CCOC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CCCNC(N)=NC(=O)NC)NC(C)=O)C(=O)[O-]	ZINC000044351945	562654932	/nfs/dbraw/zinc/65/49/32/562654932.db2.gz	RPCAFFCBAGRPKK-ACRUOGEOSA-N	-1	0	589.650	-0.517	1	30		KBEFRM
CC(C)Cc1cn(-c2nc3c(ncn3[C@@H]3O[C@H](COS(=O)(=O)[N-]C(=O)c4ccccc4O)[C@@H](O)[C@H]3O)c(N)n2)nn1	ZINC000044360370	562655601	/nfs/dbraw/zinc/65/56/01/562655601.db2.gz	DAGLKXMCVYLQKP-UVLLPENVSA-N	-1	0	589.591	-0.221	1	30		KBEFRM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O	ZINC000044387166	562656088	/nfs/dbraw/zinc/65/60/88/562656088.db2.gz	RQAVKMXDGHWLGD-BFNSABJLSA-N	-1	0	532.539	-0.703	1	30	in-vitro	KBEFRM
COC(=O)c1ccccc1C(=O)CCC(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000044387495	562656126	/nfs/dbraw/zinc/65/61/26/562656126.db2.gz	SHMOZPYOLGSUAA-HAXDFEGKSA-N	-1	0	564.533	-0.305	1	30		KBEFRM
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)NO	ZINC000045358322	562661970	/nfs/dbraw/zinc/66/19/70/562661970.db2.gz	PFWSZJRJWNFSTP-KKUMJFAQSA-N	-1	0	528.567	-0.757	1	30		KBEFRM
CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1	ZINC000049695591	562670792	/nfs/dbraw/zinc/67/07/92/562670792.db2.gz	OIXYBRCMYYUAGO-KEOOTSPTSA-N	-1	0	665.741	-0.639	1	30		KBEFRM
CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)[O-]	ZINC000049756733	562675229	/nfs/dbraw/zinc/67/52/29/562675229.db2.gz	VVXGWENNNNRFAZ-FKBYEOEOSA-N	-1	0	709.848	-0.919	1	30		KBEFRM
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)[O-]	ZINC000049756918	562675307	/nfs/dbraw/zinc/67/53/07/562675307.db2.gz	PKDSSNOVJSFFFX-CMOCDZPBSA-N	-1	0	714.889	-0.894	1	30		KBEFRM
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)[C@@H](C)O)C(=O)[O-]	ZINC000049756978	562675337	/nfs/dbraw/zinc/67/53/37/562675337.db2.gz	DPCVHCCTUVFUJX-UWBCXQHPSA-N	-1	0	696.849	-0.416	1	30		KBEFRM
CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)[O-]	ZINC000049757104	562675580	/nfs/dbraw/zinc/67/55/80/562675580.db2.gz	QKHMSYDDZJRJEU-PMACEKPBSA-N	-1	0	638.769	-0.553	1	30		KBEFRM
CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)[O-]	ZINC000049757105	562675558	/nfs/dbraw/zinc/67/55/58/562675558.db2.gz	VQCUNGCGXYPTHJ-ACRUOGEOSA-N	-1	0	684.863	-0.255	1	30		KBEFRM
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)[O-]	ZINC000049757218	562675704	/nfs/dbraw/zinc/67/57/04/562675704.db2.gz	QSHPKJQBXYJLFM-LCXINAFSSA-N	-1	0	735.886	-0.435	1	30		KBEFRM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(C)C)C(=O)[O-]	ZINC000049757310	562675831	/nfs/dbraw/zinc/67/58/31/562675831.db2.gz	QBVYTVFETNROJU-FAWUNYRSSA-N	-1	0	710.876	-0.168	1	30		KBEFRM
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2nc(I)nc3N)[C@H](O)[C@@H]1O	ZINC000049767681	562677659	/nfs/dbraw/zinc/67/76/59/562677659.db2.gz	GBZRPKUAIDSYKA-PQHYIPPWSA-N	-1	0	585.381	-0.776	1	30		KBEFRM
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@H](n2cnc3c2nc(I)nc3N)[C@H](O)[C@@H]1O	ZINC000049767683	562677669	/nfs/dbraw/zinc/67/76/69/562677669.db2.gz	GBZRPKUAIDSYKA-XEJYCEAISA-N	-1	0	585.381	-0.776	1	30		KBEFRM
CNc1nc(I)nc2c1ncn2[C@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H](N)CCSC)[C@@H](O)[C@H]1O	ZINC000049767687	562677678	/nfs/dbraw/zinc/67/76/78/562677678.db2.gz	NBDDPEBCWUEYHK-YJIKMKJUSA-N	-1	0	617.448	-0.610	1	30		KBEFRM
CNc1nc(I)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H](N)CCSC)[C@@H](O)[C@H]1O	ZINC000049767690	562677667	/nfs/dbraw/zinc/67/76/67/562677667.db2.gz	NBDDPEBCWUEYHK-JVEUSOJLSA-N	-1	0	617.448	-0.610	1	30		KBEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCNc2ccc(S(=O)(=O)N=C(N)N)cc2)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000049791998	562684288	/nfs/dbraw/zinc/68/42/88/562684288.db2.gz	OHCFTRSICPMCLD-JGDIJCOHSA-N	-1	0	670.701	-0.552	1	30		KBEFRM
[N-]=[N+]=Nc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](CO)O[C@@H]2n2c(N=[N+]=[N-])nc3c2ncnc3N)[C@@H](O)[C@H]1O	ZINC000049792947	562684567	/nfs/dbraw/zinc/68/45/67/562684567.db2.gz	OXIKWJJCBPXEDL-YKWXAGGZSA-N	-1	0	678.480	-0.914	1	30		KBEFRM
CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCCOS(=O)(=O)[O-]	ZINC000049793950	562685322	/nfs/dbraw/zinc/68/53/22/562685322.db2.gz	HGCRSHYFKOMZSQ-XYWHRSCGSA-N	-1	0	600.728	-0.076	1	30		KBEFRM
CCCCCCCCCCCCCC(=O)N[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCCOS(=O)(=O)[O-]	ZINC000049793951	562685329	/nfs/dbraw/zinc/68/53/29/562685329.db2.gz	HGCRSHYFKOMZSQ-HSDMBBTJSA-N	-1	0	600.728	-0.076	1	30		KBEFRM
Nc1nc(/C(=N/OC[C@@H]2CN(O)C[C@H](O)C2=O)C(=O)N[C@@H]2C(=O)[C@@H]3C(C(=O)[O-])=C(CSc4cnns4)CS[C@H]23)cs1	ZINC000049802096	562685461	/nfs/dbraw/zinc/68/54/61/562685461.db2.gz	JBFNEPNKYUJROU-FNXLKREHSA-N	-1	0	641.735	-0.479	1	30		KBEFRM
CCCCC#Cc1nc2c(ncn2[C@H]2O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H](N)CCSC)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049802421	562685659	/nfs/dbraw/zinc/68/56/59/562685659.db2.gz	NHAUWNFNNPFQTH-MPGSHLCKSA-N	-1	0	557.655	-0.132	1	30		KBEFRM
CCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H](N)CCSC)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049802422	562685653	/nfs/dbraw/zinc/68/56/53/562685653.db2.gz	NHAUWNFNNPFQTH-PPZZINOQSA-N	-1	0	557.655	-0.132	1	30		KBEFRM
CCCCCCCCCCCCCCNC(=O)[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCC(=O)NCCS(=O)(=O)[O-]	ZINC000049802913	562685960	/nfs/dbraw/zinc/68/59/60/562685960.db2.gz	QJRIKNDEANSDGH-JUYCSHLHSA-N	-1	0	669.835	-0.111	1	30		KBEFRM
CCCCCCCCCCCCCCNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCC(=O)NCCS(=O)(=O)[O-]	ZINC000049802914	562685946	/nfs/dbraw/zinc/68/59/46/562685946.db2.gz	QJRIKNDEANSDGH-QEOMGULRSA-N	-1	0	669.835	-0.111	1	30		KBEFRM
[NH3+][C@@H](CNC(=O)N[C@@H](CCC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000049807710	562686430	/nfs/dbraw/zinc/68/64/30/562686430.db2.gz	SGBJSVOLVPYQRY-RYUDHWBXSA-N	-1	0	504.294	-0.768	1	30		KBEFRM
CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1ccccc1N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(N)=O	ZINC000049844761	562688587	/nfs/dbraw/zinc/68/85/87/562688587.db2.gz	NIJDJHUMUHCEDQ-CLVFVUFYSA-N	-1	0	732.817	-0.975	1	30		KBEFRM
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(N)c3)CS[C@H]12)c1nsc(N)n1)C(=O)[O-]	ZINC000049867611	562689571	/nfs/dbraw/zinc/68/95/71/562689571.db2.gz	WAPIATBLLWYACL-QDECCPLTSA-O	-1	0	563.598	-0.987	1	30		KBEFRM
CS(=O)(=O)NCC#CN1C(=O)[C@H](CC[C@H](O)c2ccc(F)cc2)[C@H]1c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000049898306	562692404	/nfs/dbraw/zinc/69/24/04/562692404.db2.gz	NXKQCLGJGYHISK-LGVKIFKBSA-N	-1	0	622.624	-0.380	1	30		KBEFRM
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O	ZINC000053244066	562696860	/nfs/dbraw/zinc/69/68/60/562696860.db2.gz	FOYYRNQEXAHZFL-UBEDBUPSSA-N	-1	0	545.328	-0.238	1	30		KBEFRM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/CNS(=O)(=O)c3cccnc3)CS[C@H]12)c1csc(N)n1	ZINC000058482473	562698090	/nfs/dbraw/zinc/69/80/90/562698090.db2.gz	DYKMZYWTZZXTHQ-CNUIXJAOSA-N	-1	0	579.642	-0.256	1	30		KBEFRM
Nc1nc(-n2cc(-c3ccc(O)cc3)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O	ZINC000058512426	562698443	/nfs/dbraw/zinc/69/84/43/562698443.db2.gz	PQWRZBDIAOCWNP-AGFSROSKSA-N	-1	0	625.580	-0.047	1	30		KBEFRM
Nc1ccc(-c2cn(-c3nc4c(ncn4[C@@H]4O[C@H](COS(=O)(=O)[N-]C(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c(N)n3)nn2)cc1	ZINC000058538092	562698779	/nfs/dbraw/zinc/69/87/79/562698779.db2.gz	NDIZRKXYYOEKOU-AGFSROSKSA-N	-1	0	624.596	-0.171	1	30		KBEFRM
Nc1nc(-n2cc(-c3ccccc3O)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O	ZINC000058568766	562699517	/nfs/dbraw/zinc/69/95/17/562699517.db2.gz	KHCHDONDNUNTHQ-AGFSROSKSA-N	-1	0	625.580	-0.047	1	30		KBEFRM
Nc1ccccc1-c1cn(-c2nc3c(ncn3[C@@H]3O[C@H](COS(=O)(=O)[N-]C(=O)c4ccccc4O)[C@@H](O)[C@H]3O)c(N)n2)nn1	ZINC000058576276	562699693	/nfs/dbraw/zinc/69/96/93/562699693.db2.gz	BILNDUOMNMUMMS-AGFSROSKSA-N	-1	0	624.596	-0.171	1	30		KBEFRM
Nc1cccc(-c2cn(-c3nc4c(ncn4[C@@H]4O[C@H](COS(=O)(=O)[N-]C(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c(N)n3)nn2)c1	ZINC000058576342	562699664	/nfs/dbraw/zinc/69/96/64/562699664.db2.gz	VFTAFDKAWYIJBU-AGFSROSKSA-N	-1	0	624.596	-0.171	1	30		KBEFRM
CCN(CC)c1ccc2cc(S(=O)(=O)[N-]CCCC/N=C3\SC[C@@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N34)c(=O)oc2c1	ZINC000064526981	562706724	/nfs/dbraw/zinc/70/67/24/562706724.db2.gz	MDLJBLFXOCXLIX-XOMVQKQISA-N	-1	0	570.690	-0.114	1	30		KBEFRM
CCN(CC)/C(CCO[C@H]1C=C(C(=O)[O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O)=N\S(=O)(=O)c1ccc(C)cc1	ZINC000071318439	562718531	/nfs/dbraw/zinc/71/85/31/562718531.db2.gz	VSEOWZSSSALLQY-MKYHFZFHSA-N	-1	0	571.649	-0.215	1	30		KBEFRM
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1OCCC(=NS(=O)(=O)c1ccc(C)cc1)NC(C)C	ZINC000071330362	562719129	/nfs/dbraw/zinc/71/91/29/562719129.db2.gz	XHHNVTOQXRQUIJ-NQDIBGKZSA-N	-1	0	557.622	-0.558	1	30		KBEFRM
CCCc1ccc(CC(=NS(C)(=O)=O)N[C@H]2C=C(C(=O)[O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2NC(C)=O)cc1	ZINC000071715467	562720243	/nfs/dbraw/zinc/72/02/43/562720243.db2.gz	KFLNGAJGUCYCPE-CDMCTNBCSA-N	-1	0	527.596	-0.916	1	30		KBEFRM
CCCCCCCS(=O)(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000072106558	562721041	/nfs/dbraw/zinc/72/10/41/562721041.db2.gz	IRZNYKQPPOUTKS-GVDBMIGSSA-N	-1	0	523.501	-0.464	1	30		KBEFRM
[NH3+][C@@H](CS)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000072173409	562730945	/nfs/dbraw/zinc/73/09/45/562730945.db2.gz	ZQJHZFHGOFQOED-HJWJTTGWSA-N	-1	0	539.636	-0.699	1	30		KBEFRM
C[n+]1ccc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3[S@@](=O)C2)cc1	ZINC000072266939	562733020	/nfs/dbraw/zinc/73/30/20/562733020.db2.gz	HCCFUFNFJIUPHS-ADSSRZJUSA-O	-1	0	609.688	-0.320	1	30	in-man	KBEFRM
C=C[C@@H]1[C@H](/C=C/c2ccc[n+](CCCC(=O)[O-])c2)C(C(=O)[O-])=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000073197102	562735265	/nfs/dbraw/zinc/73/52/65/562735265.db2.gz	UEEFSWPSRLSUQJ-NOMYRAODSA-O	-1	0	522.527	-0.588	1	30		KBEFRM
C=C[C@@H]1[C@H](/C=C/c2cc(C(=O)[O-])c[n+](CC)c2)C(C(=O)[O-])=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000073198680	562735824	/nfs/dbraw/zinc/73/58/24/562735824.db2.gz	KKLONPANWKAOPP-DFEUVTCYSA-O	-1	0	508.500	-0.735	1	30		KBEFRM
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H](C(C(=O)C(=O)[O-])c3ccccc3)C[C@H]21	ZINC000073199114	562735927	/nfs/dbraw/zinc/73/59/27/562735927.db2.gz	JANONPLUBJJWRY-LDRWPHMTSA-N	-1	0	520.487	-0.169	1	30		KBEFRM
C=C[C@@H]1[C@H]2C[C@@H](C(C(=O)C(=O)[O-])c3ccccc3)OC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000073199115	562735934	/nfs/dbraw/zinc/73/59/34/562735934.db2.gz	JANONPLUBJJWRY-VOEIRARSSA-N	-1	0	520.487	-0.169	1	30		KBEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(NC(=O)CN5CC[C@@H](O)C5)cc(F)c4C[C@H]3C[C@@H]12	ZINC000073200581	562736144	/nfs/dbraw/zinc/73/61/44/562736144.db2.gz	XQTUPAPNWVXDPD-DSSJOKRWSA-N	-1	0	574.562	-0.735	1	30		KBEFRM
CN(C)CC(=O)Nc1cc(F)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2	ZINC000073257525	562736992	/nfs/dbraw/zinc/73/69/92/562736992.db2.gz	APYKLKLMTSYJAU-DQNUIZSNSA-N	-1	0	532.525	-0.240	1	30		KBEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(NC(=O)CN5CCOCC5)cc(F)c4C[C@H]3C[C@@H]12	ZINC000073280632	562737455	/nfs/dbraw/zinc/73/74/55/562737455.db2.gz	MWTCSBYVELPQLR-ISIOAQNYSA-N	-1	0	574.562	-0.470	1	30		KBEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(NC(=O)CN5CCC5)cc(F)c4C[C@H]3C[C@@H]12	ZINC000073292391	562737491	/nfs/dbraw/zinc/73/74/91/562737491.db2.gz	NKPNOFVHIRPZQX-NXHKEXIGSA-N	-1	0	544.536	-0.096	1	30		KBEFRM
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)[O-])[C@H]1C[C@H]1OC(=O)C(=O)C1c1ccccc1	ZINC000073386246	562738542	/nfs/dbraw/zinc/73/85/42/562738542.db2.gz	GHPOIRJQBGGCSC-SPFBNEDVSA-N	-1	0	520.487	-0.169	1	30		KBEFRM
C=C[C@@H]1/C(=C\Cc2cc(C(=O)[O-])c[n+](CCCC(=O)[O-])c2)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000082152693	562740093	/nfs/dbraw/zinc/74/00/93/562740093.db2.gz	UVMYLENKGIUJAG-ICNBXRGLSA-O	-1	0	580.563	-0.962	1	30		KBEFRM
C=C[C@@H]1[C@H](/C=C/c2ccc[n+](CCC(=O)[O-])c2)C(C(=O)[O-])=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000082152698	562740131	/nfs/dbraw/zinc/74/01/31/562740131.db2.gz	ONSYQRQUUDJRLS-IRTUFKDUSA-O	-1	0	508.500	-0.978	1	30		KBEFRM
CSC(=NC#N)NCc1cn(-c2ccc(O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)c(C(F)F)c2)nn1	ZINC000084602966	562744099	/nfs/dbraw/zinc/74/40/99/562744099.db2.gz	PDVSCXCJTQVRJV-HAYAILJHSA-N	-1	0	629.599	-0.977	1	30		KBEFRM
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(-n3cc(CNS(=O)(=O)c4ccc(C#N)cc4)nn3)cc2C(F)F)(C(=O)[O-])C[C@@H]1O	ZINC000084603255	562744145	/nfs/dbraw/zinc/74/41/45/562744145.db2.gz	FAOCBYDCDYQRNQ-SQMSLWMLSA-N	-1	0	696.642	-0.917	1	30		KBEFRM
C[C@H](OC(=O)[C@@H](CCCNC(N)=[NH2+])[N+](C)(C)C)[C@H](OS(=O)(=O)[O-])c1ccc(OS(=O)(=O)[O-])c(COS(=O)(=O)[O-])c1	ZINC000084604901	562744319	/nfs/dbraw/zinc/74/43/19/562744319.db2.gz	XIQDCHGBWAVHIQ-MJEQTWJJSA-O	-1	0	637.688	-0.682	1	30		KBEFRM
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nncs3)OC[C@H]12)c1nsc(N)n1	ZINC000084668458	562747615	/nfs/dbraw/zinc/74/76/15/562747615.db2.gz	ZHCHLMZOQTXPGL-WQLQKLCPSA-N	-1	0	512.555	-0.473	1	30		KBEFRM
CC(C)O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nncs3)OC[C@H]12)c1nsc(N)n1	ZINC000084668459	562747582	/nfs/dbraw/zinc/74/75/82/562747582.db2.gz	LXEKHARSIRNUCB-PKMKIOKLSA-N	-1	0	526.582	-0.085	1	30		KBEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(NS(C)(=O)=O)cc(F)c4C[C@H]3C[C@@H]12	ZINC000084726771	562751360	/nfs/dbraw/zinc/75/13/60/562751360.db2.gz	GCDFCAJOHQAHAS-UZEMMFJPSA-N	-1	0	525.511	-0.369	1	30		KBEFRM
CN1CC[C@H]1C(=O)Nc1cc(F)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2	ZINC000084728095	562751463	/nfs/dbraw/zinc/75/14/63/562751463.db2.gz	NDMAQIXNZAOOHN-OEVKSGEJSA-N	-1	0	544.536	-0.098	1	30		KBEFRM
NC(=O)c1oc2cc(O[C@@H]3O[C@@]4(C(=O)[O-])C=CC(=O)[C@@](O)([C@H]3O)[C@@H]4O)ccc2c(=O)c1-c1ccc(O)cc1	ZINC000085491285	560075300	/nfs/dbraw/zinc/07/53/00/560075300.db2.gz	BFULZWXQGPXREN-ACEWJKICSA-N	-1	0	525.422	-0.585	1	30	biogenic,in-vitro	KBEFRM
NC(=O)c1oc2cc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@@](O)(C=O)[C@H]3O)ccc2c(=O)c1-c1ccc(O)cc1	ZINC000085491384	291640764	/nfs/dbraw/zinc/64/07/64/291640764.db2.gz	MKOLHSYLNKOLOS-NCIMPECQSA-N	-1	0	501.400	-0.895	1	30	biogenic,in-vitro	KBEFRM
C=C[C@H]1[C@H](O[C@]2(CO)O[C@H](CO)[C@]34OC(CCCO)=c5[nH]c(C(C)C)cc5=C3CC[C@@]2(O)[C@H]4O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507198	565130961	/nfs/dbraw/zinc/13/09/61/565130961.db2.gz	AOPLMYKTKWPFAM-SYIVUEJFSA-N	-1	0	646.710	-0.529	1	30	biogenic,in-vitro	KBEFRM
C=C[C@@H]1[C@H](CC(=O)[O-])C(C(=O)OC)=CC2(CCCC2)[C@H]1O[C@]1(CO)O[C@H](CO)[C@]23OC(CCCO)=c4[nH]ccc4=C2CC[C@@]1(O)[C@H]3O	ZINC000085507225	291621234	/nfs/dbraw/zinc/62/12/34/291621234.db2.gz	CXKNIAHBQIUSCN-UWLZXCKWSA-N	-1	0	658.721	-0.482	1	30	biogenic,in-vitro	KBEFRM
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]34OC(CCCO)=c5[nH]c(CC)cc5=C3CC[C@@]2(O)[C@H]4O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507230	291621220	/nfs/dbraw/zinc/62/12/20/291621220.db2.gz	VUGVZGRFCNQPOM-CHBQGELJSA-N	-1	0	602.657	-0.452	1	30	biogenic,in-vitro	KBEFRM
C=C[C@H]1[C@H](O[C@]2(CO)O[C@H](CO)[C@]3(C=c4cc(C(C)C)[nH]c4=C(CCCO)O3)[C@H](O)[C@]2(O)CC)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507241	291621417	/nfs/dbraw/zinc/62/14/17/291621417.db2.gz	XFKLWHIHPRIBRG-DCWFJGIKSA-N	-1	0	648.726	-0.283	1	30	biogenic,in-vitro	KBEFRM
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]34OC(CCO)=c5[nH]c(CC)cc5=C3CC[C@@]2(O)[C@H]4O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507249	291621216	/nfs/dbraw/zinc/62/12/16/291621216.db2.gz	XMRKWDKAJWMQFG-CERWRAQSSA-N	-1	0	588.630	-0.842	1	30	biogenic,in-vitro	KBEFRM
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]3(C=c4cc(C(C)C)[nH]c4=C(CCCO)O3)[C@H](O)[C@H]2O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507285	291621224	/nfs/dbraw/zinc/62/12/24/291621224.db2.gz	NIFPVDNSXSLSAE-ACIBJZMCSA-N	-1	0	590.646	-0.426	1	30	biogenic,in-vitro	KBEFRM
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]34OC=c5[nH]c(C(C)C)cc5=C3CC[C@@]2(O)[C@H]4O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507310	291621230	/nfs/dbraw/zinc/62/12/30/291621230.db2.gz	YVXDGKJQRMPEIZ-INRBVZTASA-N	-1	0	558.604	-0.034	1	30	biogenic,in-vitro	KBEFRM
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]34OC=c5[nH]c(CC)cc5=C3CC[C@@]2(O)[C@H]4O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507317	560074356	/nfs/dbraw/zinc/07/43/56/560074356.db2.gz	DSANBNSBHHUGHD-DCMOBYBYSA-N	-1	0	544.577	-0.595	1	30	biogenic,in-vitro	KBEFRM
C=C[C@@H]1[C@H](CC(=O)[O-])C(C(=O)OC)=CC2(CCCC2)[C@H]1O[C@@H]1O[C@H](CO)[C@]2(C=c3cc[nH]c3=C(CCCO)O2)[C@H](O)[C@H]1O	ZINC000085507328	565131077	/nfs/dbraw/zinc/13/10/77/565131077.db2.gz	HSUQGIPFLMIZLB-KRAPPPTJSA-N	-1	0	602.657	-0.379	1	30	biogenic,in-vitro	KBEFRM
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]3(C=c4cc[nH]c4=C(CCCO)O3)[C@H](O)[C@]2(O)CC)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507331	291621218	/nfs/dbraw/zinc/62/12/18/291621218.db2.gz	PPLCEZPHMSQBTH-NISWGPILSA-N	-1	0	576.619	-0.769	1	30	biogenic,in-vitro	KBEFRM
C=C[C@@H]1[C@H](CC(=O)[O-])C(C(=O)OC)=CC2(CCCC2)[C@H]1O[C@@H]1O[C@H](CO)[C@]2(C=c3cc[nH]c3=C(CCO)O2)[C@H](O)[C@H]1O	ZINC000085507337	291621226	/nfs/dbraw/zinc/62/12/26/291621226.db2.gz	RVWIECJVIKJRFB-CQEOOFCESA-N	-1	0	588.630	-0.769	1	30	biogenic,in-vitro	KBEFRM
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]3(C=c4cc(C(C)C)[nH]c4=CO3)[C@H](O)[C@H]2O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507346	291621222	/nfs/dbraw/zinc/62/12/22/291621222.db2.gz	UIJPVYYLQQFTRE-JOJDBGOLSA-N	-1	0	532.566	-0.568	1	30	biogenic,in-vitro	KBEFRM
C=C[C@@H]1[C@H](CC(=O)[O-])C(C(=O)OC)=CC2(CCCC2)[C@H]1O[C@@H]1O[C@H](CO)[C@]2(C=c3cc[nH]c3=CO2)[C@H](O)[C@H]1O	ZINC000085507359	291621228	/nfs/dbraw/zinc/62/12/28/291621228.db2.gz	IWQCGVCQBDYPQF-WECCVDCRSA-N	-1	0	544.577	-0.521	1	30	biogenic,in-vitro	KBEFRM
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]3(C=c4cc[nH]c4=CO3)[C@H](O)[C@]2(O)CC)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507368	291621232	/nfs/dbraw/zinc/62/12/32/291621232.db2.gz	SSACJRKPSICTOA-ROMMIJIESA-N	-1	0	518.539	-0.911	1	30	biogenic,in-vitro	KBEFRM
COc1c2c(ccc1OCO)[C@@H]1COc3cc4c(cc3[C@@H]1O2)C#CC[C@]1(O)[C@H](O)[C@@H](O)[C@@H](O[C@@H]1COC(=O)CC(=O)[O-])O4	ZINC000085509381	291630119	/nfs/dbraw/zinc/63/01/19/291630119.db2.gz	SPGNSUVETDWGRG-BHHIKKDQSA-N	-1	0	600.529	-0.037	1	30	biogenic,in-vitro	KBEFRM
C=CCCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(CCC=C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O	ZINC000095540177	562755537	/nfs/dbraw/zinc/75/55/37/562755537.db2.gz	QVDXRXDUYQABRN-DZUOILHNSA-N	-1	0	795.828	-0.939	1	30		KBEFRM
C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4CCNS(N)(=O)=O)CS[C@H]12)c1nc(N)sc1Cl)C(=O)[O-]	ZINC000095542309	562756653	/nfs/dbraw/zinc/75/66/53/562756653.db2.gz	RWKBFTUJVPKYNG-GSHKUKMTSA-O	-1	0	729.199	-0.953	1	30		KBEFRM
CC(=O)OC[C@H]1O[C@H](OC(=O)[N-]S(=O)(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC(C)C)[C@@H]2OC(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000095565407	562764629	/nfs/dbraw/zinc/76/46/29/562764629.db2.gz	DUQZFNOQGUBYTA-CSVVROAVSA-N	-1	0	781.743	-0.704	1	30		KBEFRM
COc1cc([C@@H]2N[C@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C)Cc3c4ccccc4[nH]c32)cc(OC)c1O	ZINC000095612790	562785822	/nfs/dbraw/zinc/78/58/22/562785822.db2.gz	VYHYWNDKFGEJDL-VQVMIVEFSA-N	-1	0	795.851	-0.666	1	30		KBEFRM
COc1cc([C@@H]2N[C@@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C)Cc3c4ccccc4[nH]c32)cc(OC)c1O	ZINC000095612791	562785827	/nfs/dbraw/zinc/78/58/27/562785827.db2.gz	VYHYWNDKFGEJDL-QDFBQLGHSA-N	-1	0	795.851	-0.666	1	30		KBEFRM
COc1cc([C@H]2N[C@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C)Cc3c4ccccc4[nH]c32)cc(OC)c1O	ZINC000095612792	562785845	/nfs/dbraw/zinc/78/58/45/562785845.db2.gz	VYHYWNDKFGEJDL-PGCHPVLQSA-N	-1	0	795.851	-0.666	1	30		KBEFRM
COc1cc([C@H]2N[C@@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C)Cc3c4ccccc4[nH]c32)cc(OC)c1O	ZINC000095612793	562785833	/nfs/dbraw/zinc/78/58/33/562785833.db2.gz	VYHYWNDKFGEJDL-YVAAILABSA-N	-1	0	795.851	-0.666	1	30		KBEFRM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(S(=O)(=O)[O-])c3)CS[C@H]12)c1csc(N)n1	ZINC000095613201	562786147	/nfs/dbraw/zinc/78/61/47/562786147.db2.gz	RSPCRHAIZHYLDV-ZKDACBOMSA-O	-1	0	555.596	-0.951	1	30		KBEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCCO)[C@H]3[C@H](O)[C@@H]12	ZINC000100754362	562807565	/nfs/dbraw/zinc/80/75/65/562807565.db2.gz	CEMSZJLOIYPYGF-UNYFSSILSA-N	-1	0	520.560	-0.799	1	30		KBEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCCO)[C@H]3[C@H](O)[C@H]12	ZINC000100754365	562807596	/nfs/dbraw/zinc/80/75/96/562807596.db2.gz	CEMSZJLOIYPYGF-UGTLXUGVSA-N	-1	0	520.560	-0.799	1	30		KBEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCCO)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754369	562807588	/nfs/dbraw/zinc/80/75/88/562807588.db2.gz	CEMSZJLOIYPYGF-XKZJRHFXSA-N	-1	0	520.560	-0.799	1	30		KBEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCCO)[C@@H]3[C@H](O)[C@H]12	ZINC000100754373	562807643	/nfs/dbraw/zinc/80/76/43/562807643.db2.gz	CEMSZJLOIYPYGF-KVQNNLNTSA-N	-1	0	520.560	-0.799	1	30		KBEFRM
CN(C)c1cc(NC(=O)CN2CCC2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100788525	562807903	/nfs/dbraw/zinc/80/79/03/562807903.db2.gz	NYNAZLRSVKFCGN-ZJCNWGJPSA-N	-1	0	569.615	-0.326	1	30		KBEFRM
CN(C)c1cc(NC(=O)CN2CCC2)c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100788527	562807929	/nfs/dbraw/zinc/80/79/29/562807929.db2.gz	NYNAZLRSVKFCGN-PDDXMOBTSA-N	-1	0	569.615	-0.326	1	30		KBEFRM
CN(C)c1cc(NC(=O)CN2CCC2)c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100788528	562807947	/nfs/dbraw/zinc/80/79/47/562807947.db2.gz	NYNAZLRSVKFCGN-ACEWQDKFSA-N	-1	0	569.615	-0.326	1	30		KBEFRM
CN(C)c1cc(NC(=O)CN2CCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100788530	562807933	/nfs/dbraw/zinc/80/79/33/562807933.db2.gz	NYNAZLRSVKFCGN-QFBSOPCBSA-N	-1	0	569.615	-0.326	1	30		KBEFRM
CN(C)CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2	ZINC000100789160	562807994	/nfs/dbraw/zinc/80/79/94/562807994.db2.gz	JTNZRCFNDUJNID-ISIOAQNYSA-N	-1	0	557.604	-0.313	1	30		KBEFRM
CN(C)CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@@H]1C2	ZINC000100789163	562807959	/nfs/dbraw/zinc/80/79/59/562807959.db2.gz	JTNZRCFNDUJNID-SSIBWCELSA-N	-1	0	557.604	-0.313	1	30		KBEFRM
CN(C)CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@H]1C2	ZINC000100789164	562807971	/nfs/dbraw/zinc/80/79/71/562807971.db2.gz	JTNZRCFNDUJNID-JFLYLJPZSA-N	-1	0	557.604	-0.313	1	30		KBEFRM
CN(C)CC(=O)Nc1cc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@H]1C2	ZINC000100789166	562807965	/nfs/dbraw/zinc/80/79/65/562807965.db2.gz	JTNZRCFNDUJNID-WXJIZGHZSA-N	-1	0	557.604	-0.313	1	30		KBEFRM
CN(C)c1cc(NC(=O)CN2CCOCC2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100789366	562807975	/nfs/dbraw/zinc/80/79/75/562807975.db2.gz	NFNYRDKNQFFOJC-AXFQPOKPSA-N	-1	0	599.641	-0.699	1	30		KBEFRM
CN(C)c1cc(NC(=O)CN2CCOCC2)c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100789368	562807979	/nfs/dbraw/zinc/80/79/79/562807979.db2.gz	NFNYRDKNQFFOJC-UAGKTBOXSA-N	-1	0	599.641	-0.699	1	30		KBEFRM
CN(C)c1cc(NC(=O)CN2CCOCC2)c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100789369	562807985	/nfs/dbraw/zinc/80/79/85/562807985.db2.gz	NFNYRDKNQFFOJC-OKYWTRNGSA-N	-1	0	599.641	-0.699	1	30		KBEFRM
CN(C)c1cc(NC(=O)CN2CCOCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100789371	562807952	/nfs/dbraw/zinc/80/79/52/562807952.db2.gz	NFNYRDKNQFFOJC-WOTXACPJSA-N	-1	0	599.641	-0.699	1	30		KBEFRM
CN(C)c1cc(NC=O)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100805950	562808048	/nfs/dbraw/zinc/80/80/48/562808048.db2.gz	MPMSQAABFUIUGI-ITMRBWJXSA-N	-1	0	500.508	-0.402	1	30		KBEFRM
Cc1cccc2c1C([O-])=C1C(=O)C3=C(O)C(C(=O)NCNC(CO)(CO)CO)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1[C@@]2(C)O	ZINC000100854225	562808244	/nfs/dbraw/zinc/80/82/44/562808244.db2.gz	PPJIBLVQVUXTHI-DNCQFAOHSA-N	-1	0	559.616	-0.989	1	30		KBEFRM
Cc1cccc2c1C([O-])=C1C(=O)C3=C(O)C(C(=O)NCNC(CO)(CO)CO)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1[C@]2(C)O	ZINC000100854229	562808251	/nfs/dbraw/zinc/80/82/51/562808251.db2.gz	PPJIBLVQVUXTHI-BOQMLALUSA-N	-1	0	559.616	-0.989	1	30		KBEFRM
Cc1cccc2c1C([O-])=C1C(=O)C3=C(O)C(C(=O)NCNC(CO)(CO)CO)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1[C@@]2(C)O	ZINC000100854233	562808232	/nfs/dbraw/zinc/80/82/32/562808232.db2.gz	PPJIBLVQVUXTHI-PDJIIIHDSA-N	-1	0	559.616	-0.989	1	30		KBEFRM
Cc1cccc2c1C([O-])=C1C(=O)C3=C(O)C(C(=O)NCNC(CO)(CO)CO)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1[C@]2(C)O	ZINC000100854237	562808236	/nfs/dbraw/zinc/80/82/36/562808236.db2.gz	PPJIBLVQVUXTHI-JIKTVFRCSA-N	-1	0	559.616	-0.989	1	30		KBEFRM
CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]1[C@H]2C	ZINC000100871098	562808330	/nfs/dbraw/zinc/80/83/30/562808330.db2.gz	KYERXVFRGIYZNR-WMZROWRDSA-N	-1	0	501.492	-0.389	1	30		KBEFRM
CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]1[C@H]2C	ZINC000100871100	562808350	/nfs/dbraw/zinc/80/83/50/562808350.db2.gz	KYERXVFRGIYZNR-GBSTZXDWSA-N	-1	0	501.492	-0.389	1	30		KBEFRM
CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000100871102	562808336	/nfs/dbraw/zinc/80/83/36/562808336.db2.gz	KYERXVFRGIYZNR-RRPNLJHKSA-N	-1	0	501.492	-0.389	1	30		KBEFRM
CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000100871104	562808324	/nfs/dbraw/zinc/80/83/24/562808324.db2.gz	KYERXVFRGIYZNR-ZRQOHRKRSA-N	-1	0	501.492	-0.389	1	30		KBEFRM
CN(C)CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2	ZINC000100872928	562808381	/nfs/dbraw/zinc/80/83/81/562808381.db2.gz	AGPFPYUVVJNIEA-CLPWGHEBSA-N	-1	0	514.535	-0.379	1	30		KBEFRM
CN(C)CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@H]1C2	ZINC000100872930	562808379	/nfs/dbraw/zinc/80/83/79/562808379.db2.gz	AGPFPYUVVJNIEA-PCYPVQHUSA-N	-1	0	514.535	-0.379	1	30		KBEFRM
CN(C)c1cc(NS(C)(=O)=O)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034541	562808786	/nfs/dbraw/zinc/80/87/86/562808786.db2.gz	JEUGFFMPGXEEHS-ATCFJUMDSA-N	-1	0	550.590	-0.599	1	30		KBEFRM
CN(C)c1cc(NS(C)(=O)=O)c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034542	562808788	/nfs/dbraw/zinc/80/87/88/562808788.db2.gz	JEUGFFMPGXEEHS-HUWPXAQCSA-N	-1	0	550.590	-0.599	1	30		KBEFRM
CN(C)c1cc(NS(C)(=O)=O)c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034543	562808800	/nfs/dbraw/zinc/80/88/00/562808800.db2.gz	JEUGFFMPGXEEHS-VPHBYSGQSA-N	-1	0	550.590	-0.599	1	30		KBEFRM
CN(C)c1cc(NS(C)(=O)=O)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034544	562808789	/nfs/dbraw/zinc/80/87/89/562808789.db2.gz	JEUGFFMPGXEEHS-ITMRBWJXSA-N	-1	0	550.590	-0.599	1	30		KBEFRM
CCN(CC)CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000101472516	562810885	/nfs/dbraw/zinc/81/08/85/562810885.db2.gz	CKMWEPUUHZPWCQ-AGUQABAASA-N	-1	0	572.615	-0.067	1	30		KBEFRM
CCN(CC)CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000101472520	562810928	/nfs/dbraw/zinc/81/09/28/562810928.db2.gz	CKMWEPUUHZPWCQ-SIOUMGEZSA-N	-1	0	572.615	-0.067	1	30		KBEFRM
CCN(CC)CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]1[C@H]2C	ZINC000101472522	562810902	/nfs/dbraw/zinc/81/09/02/562810902.db2.gz	CKMWEPUUHZPWCQ-PYTLKIAHSA-N	-1	0	572.615	-0.067	1	30		KBEFRM
CCN(CC)CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]1[C@H]2C	ZINC000101472525	562810932	/nfs/dbraw/zinc/81/09/32/562810932.db2.gz	CKMWEPUUHZPWCQ-GMKQTANNSA-N	-1	0	572.615	-0.067	1	30		KBEFRM
CN(C)CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@@H]1C2	ZINC000102144580	562812723	/nfs/dbraw/zinc/81/27/23/562812723.db2.gz	AGPFPYUVVJNIEA-JWHCVSOSSA-N	-1	0	514.535	-0.379	1	30		KBEFRM
CN(C)CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@H]1C2	ZINC000102144586	562812737	/nfs/dbraw/zinc/81/27/37/562812737.db2.gz	AGPFPYUVVJNIEA-DBDZWYMHSA-N	-1	0	514.535	-0.379	1	30		KBEFRM
C=C[C@@H]1[C@H](/C=C/c2ccc[n+]([C@@H](C)C(=O)[O-])c2)C(C(=O)[O-])=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000103240298	562819440	/nfs/dbraw/zinc/81/94/40/562819440.db2.gz	NAPHCTLCUKYBIG-KMRSAXKXSA-O	-1	0	508.500	-0.807	1	30		KBEFRM
CC(C)CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)C(=O)C(=O)C[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C(=O)[O-])OC[C@@]23[C@@]14O	ZINC000103540727	291623683	/nfs/dbraw/zinc/62/36/83/291623683.db2.gz	UGVDDGKUTLVCGL-IIVMPLTLSA-N	-1	0	524.519	-0.377	1	30	biogenic,in-vitro	KBEFRM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(C(=O)N4CC[NH2+]CC4)ccc3OC)NC(=O)NC1=O)C2	ZINC000149839296	562842804	/nfs/dbraw/zinc/84/28/04/562842804.db2.gz	JHEFYCSEQOCCCA-AREMUKBSSA-N	-1	0	518.530	-0.270	1	30		KBEFRM
C=C(C)[C@@H]1NC(=O)[C@@H]([NH2+]C)[C@@H](O)c2ccc(O)c(c2)O[C@@](C)(CC)[C@H](C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)[O-])C(=O)[O-])=C(\C)CC)NC1=O	ZINC000150338763	291620237	/nfs/dbraw/zinc/62/02/37/291620237.db2.gz	FHJKRASPFQAQCV-DXCRNWCTSA-N	-1	0	754.794	-0.143	1	30	endogenous,in-man	KBEFRM
C=C(C)[C@@H]1NC(=O)[C@@H]([NH2+]C)[C@@H](O)c2ccc(O)c(c2)O[C@@](C)(CC)[C@H](C(=O)N2CC=C[C@@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)[O-])C(=O)[O-])=C(\C)CC)NC1=O	ZINC000150338766	291620280	/nfs/dbraw/zinc/62/02/80/291620280.db2.gz	FHJKRASPFQAQCV-CWVGWIBMSA-N	-1	0	754.794	-0.143	1	30	endogenous,in-man	KBEFRM
C=C(C)[C@@H]1NC(=O)[C@@H]([NH2+]C)[C@@H](O)c2ccc(O)c(c2)O[C@@](C)(CC)[C@@H](C(=O)N2CC=C[C@@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)[O-])C(=O)[O-])=C(\C)CC)NC1=O	ZINC000150338769	291620226	/nfs/dbraw/zinc/62/02/26/291620226.db2.gz	FHJKRASPFQAQCV-AHEPSBAQSA-N	-1	0	754.794	-0.143	1	30	endogenous,in-man	KBEFRM
COc1ccc2c(c1OC)O[C@H]1c3cc4c(cc3OC[C@@H]21)O[C@@H]1O[C@H]([C@H](OC(=O)CC(=O)[O-])C(N)N)[C@](O)(CC#C4)[C@H](O)[C@H]1O	ZINC000150354827	291636953	/nfs/dbraw/zinc/63/69/53/291636953.db2.gz	WKGDUGXDWHQKEE-IACWEKCKSA-N	-1	0	628.587	-0.745	1	30	biogenic,in-vitro	KBEFRM
CC(C)(C)C#Cc1nc2c(ncn2[C@@H]2O[C@H](COS(=O)(=O)[N-]C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)[C@@H](O)[C@H]2O)c(N)n1	ZINC000150524889	562843719	/nfs/dbraw/zinc/84/37/19/562843719.db2.gz	KXUYWHLEDXONMV-ZQRJGGJXSA-N	-1	0	652.756	-0.471	1	30		KBEFRM
COC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c([O-])c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@@H]1O[C@H](C)[C@@H](OC)[C@H](O)[C@@H]1OC)C4=O	ZINC000150540687	562844192	/nfs/dbraw/zinc/84/41/92/562844192.db2.gz	QAXIGMXDHAMYPV-SUPQFOESSA-N	-1	0	697.646	-0.250	1	30		KBEFRM
C=C[C@@H]1[C@H](/C=C/c2cc(C(=O)[O-])c[n+]([C@H](C(=O)[O-])C(C)C)c2)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000150595664	562846610	/nfs/dbraw/zinc/84/66/10/562846610.db2.gz	RMIHJDLBWBOJQK-MALFRZCUSA-O	-1	0	594.590	-0.385	1	30		KBEFRM
COC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c([O-])c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@@H]1O[C@H](C)[C@H](OC)[C@@H](O)[C@@H]1OC)C4=O	ZINC000164022713	562849523	/nfs/dbraw/zinc/84/95/23/562849523.db2.gz	QAXIGMXDHAMYPV-SBIIYZNKSA-N	-1	0	697.646	-0.250	1	30		KBEFRM
CO[C@H]1[C@H](O)[C@@H](C)O[C@H]1O[C@@H]1CO[C@@H](O[C@H]2[C@H](N3C(=O)C(C(=O)C=CC=CC=CC=CC=C(Cl)C=C(C)Cl)=C([O-])[C@@H]3CC(N)=O)OC[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	ZINC000169289479	562851736	/nfs/dbraw/zinc/85/17/36/562851736.db2.gz	NLZFTTQPFPQXDX-JXYVBPDOSA-N	-1	0	817.669	-0.009	1	30		KBEFRM
Nc1nc(/C(=N/OC[C@@H]2CN(O)C[C@@H](O)C2=O)C(=O)N[C@@H]2C(=O)[C@H]3C(C(=O)[O-])=C(CSc4cnns4)CS[C@H]23)cs1	ZINC000169293769	562852151	/nfs/dbraw/zinc/85/21/51/562852151.db2.gz	JBFNEPNKYUJROU-UBABOCIFSA-N	-1	0	641.735	-0.479	1	30		KBEFRM
Nc1nc(/C(=N/OC[C@@H]2CN(O)C[C@@H](O)C2=O)C(=O)N[C@@H]2C(=O)[C@@H]3C(C(=O)[O-])=C(CSc4cnns4)CS[C@H]23)cs1	ZINC000169293770	562852117	/nfs/dbraw/zinc/85/21/17/562852117.db2.gz	JBFNEPNKYUJROU-AVCAFASHSA-N	-1	0	641.735	-0.479	1	30		KBEFRM
C=C1[C@@H]([C@]2(C)[C@H]3CC(=O)O[C@@]3(C)CO[C@@H]2CC(=O)[O-])[C@@H](O)[C@H](OC(=O)[C@@H](O)C(C)C)[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)[C@@H](O)[C@H]3O[C@]132	ZINC000169317302	562855927	/nfs/dbraw/zinc/85/59/27/562855927.db2.gz	CKKFORIITZHPHJ-GZEXZKQVSA-N	-1	0	636.647	-0.400	1	30		KBEFRM
C=C1[C@@H]([C@]2(C)[C@H]3CC(=O)O[C@@]3(C)CO[C@@H]2CC(=O)[O-])[C@@H](O)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)[C@@H](O)[C@H]3O[C@]132	ZINC000169317304	562855923	/nfs/dbraw/zinc/85/59/23/562855923.db2.gz	CKKFORIITZHPHJ-MDDAEILTSA-N	-1	0	636.647	-0.400	1	30		KBEFRM
C=C1[C@@H]([C@]2(C)[C@H]3CC(=O)O[C@@]3(C)CO[C@@H]2CC(=O)[O-])[C@@H](O)[C@H](OC(=O)[C@@H](O)C(C)C)[C@@]2(C)[C@H](C3=C[C@H](O)OC3=O)[C@@H](O)[C@H]3O[C@]132	ZINC000169317306	562855926	/nfs/dbraw/zinc/85/59/26/562855926.db2.gz	CKKFORIITZHPHJ-FAPCKCMASA-N	-1	0	636.647	-0.400	1	30		KBEFRM
C=C1[C@@H]([C@]2(C)[C@H]3CC(=O)O[C@@]3(C)CO[C@@H]2CC(=O)[O-])[C@@H](O)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](C3=C[C@H](O)OC3=O)[C@@H](O)[C@H]3O[C@]132	ZINC000169317308	562855921	/nfs/dbraw/zinc/85/59/21/562855921.db2.gz	CKKFORIITZHPHJ-QMUNSVNASA-N	-1	0	636.647	-0.400	1	30		KBEFRM
CC(=O)c1c2c(c([O-])c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)C(=CC(=O)C(=C(C)N)C1=O)O2	ZINC000169323854	562857241	/nfs/dbraw/zinc/85/72/41/562857241.db2.gz	CIARKHUADCATCL-QUIFNWKVSA-N	-1	0	505.476	-1.000	1	30		KBEFRM
CC(=O)c1c2c(c([O-])c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1(C)C(=CC(=O)C(=C(C)N)C1=O)O2	ZINC000169323856	562857221	/nfs/dbraw/zinc/85/72/21/562857221.db2.gz	CIARKHUADCATCL-SRBDMDBKSA-N	-1	0	505.476	-1.000	1	30		KBEFRM
CC(=O)Oc1cccc2c1C(=O)[C@H]1[C@@H](O)[C@]3(OC(C)=O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1[C@]2(C)O	ZINC000169357682	562863946	/nfs/dbraw/zinc/86/39/46/562863946.db2.gz	AYXMRVCZXXCOGR-OSUDDTFISA-N	-1	0	530.530	-0.259	1	30		KBEFRM
CC(=O)Oc1cccc2c1C(=O)[C@H]1[C@H](O)[C@]3(OC(C)=O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1[C@]2(C)O	ZINC000169357684	562863949	/nfs/dbraw/zinc/86/39/49/562863949.db2.gz	AYXMRVCZXXCOGR-LUNGNWFMSA-N	-1	0	530.530	-0.259	1	30		KBEFRM
CN1[C@@H]2[C@H](C(=O)[O-])C[C@H]1[C@H](C#N)N1[C@@H](CO)C3=C(C[C@@H]21)C(=O)C(SCCO)=C(SCCO)C3=O	ZINC000169359228	562864047	/nfs/dbraw/zinc/86/40/47/562864047.db2.gz	IOQBKMIUJWLBST-WSRVUTDQSA-N	-1	0	509.606	-0.788	1	30		KBEFRM
C[C@H](OC(=O)[C@@H](CCCNC(N)=[NH2+])[N+](C)(C)C)[C@@H](OS(=O)(=O)[O-])c1ccc(OS(=O)(=O)[O-])c(COS(=O)(=O)[O-])c1	ZINC000195507843	562872067	/nfs/dbraw/zinc/87/20/67/562872067.db2.gz	XIQDCHGBWAVHIQ-XGWLTEMNSA-O	-1	0	637.688	-0.682	1	30		KBEFRM
C[C@H](OC(=O)[C@H](CCCNC(N)=[NH2+])[N+](C)(C)C)[C@H](OS(=O)(=O)[O-])c1ccc(OS(=O)(=O)[O-])c(COS(=O)(=O)[O-])c1	ZINC000299816379	717180776	/nfs/dbraw/zinc/18/07/76/717180776.db2.gz	XIQDCHGBWAVHIQ-NUTKFTJISA-O	-1	0	637.688	-0.682	1	30		KBEFRM
C[C@H](OC(=O)[C@H](CCCNC(N)=[NH2+])[N+](C)(C)C)[C@@H](OS(=O)(=O)[O-])c1ccc(OS(=O)(=O)[O-])c(COS(=O)(=O)[O-])c1	ZINC000299816380	717180907	/nfs/dbraw/zinc/18/09/07/717180907.db2.gz	XIQDCHGBWAVHIQ-YLQAJVPDSA-O	-1	0	637.688	-0.682	1	30		KBEFRM
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000299833715	562886287	/nfs/dbraw/zinc/88/62/87/562886287.db2.gz	WARBFFDHHDKYFD-XAIUJWLNSA-N	-1	0	755.895	-0.629	1	30		KBEFRM
Cc1cc(CNC(=O)C(=O)[C@H](C#N)CSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])cc2c1C(=O)N(C(C)C)C2	ZINC000299853070	562891074	/nfs/dbraw/zinc/89/10/74/562891074.db2.gz	FHEVDXWZUFNUKV-AABGKKOBSA-N	-1	0	632.696	-0.705	1	30		KBEFRM
Cc1cc(CNC(=O)C(=O)[C@@H](C#N)CSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])cc2c1C(=O)N(C(C)C)C2	ZINC000299853071	562891044	/nfs/dbraw/zinc/89/10/44/562891044.db2.gz	FHEVDXWZUFNUKV-UFYCRDLUSA-N	-1	0	632.696	-0.705	1	30		KBEFRM
Cc1cc(CNC(=O)C(=O)[C@H](C#N)[C@H](C)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])cc2c1C(=O)N(C(C)C)C2	ZINC000299853659	562891198	/nfs/dbraw/zinc/89/11/98/562891198.db2.gz	OBHMIMAJUKMMNE-CZGNIMDHSA-N	-1	0	646.723	-0.316	1	30		KBEFRM
Cc1cc(CNC(=O)C(=O)[C@H](C#N)[C@@H](C)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])cc2c1C(=O)N(C(C)C)C2	ZINC000299853660	562891184	/nfs/dbraw/zinc/89/11/84/562891184.db2.gz	OBHMIMAJUKMMNE-DBOLQNLKSA-N	-1	0	646.723	-0.316	1	30		KBEFRM
Cc1cc(CNC(=O)C(=O)[C@@H](C#N)[C@H](C)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])cc2c1C(=O)N(C(C)C)C2	ZINC000299853661	562891179	/nfs/dbraw/zinc/89/11/79/562891179.db2.gz	OBHMIMAJUKMMNE-FIRPJDEBSA-N	-1	0	646.723	-0.316	1	30		KBEFRM
Cc1cc(CNC(=O)C(=O)[C@@H](C#N)[C@@H](C)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])cc2c1C(=O)N(C(C)C)C2	ZINC000299853662	562891201	/nfs/dbraw/zinc/89/12/01/562891201.db2.gz	OBHMIMAJUKMMNE-SEVLPDGMSA-N	-1	0	646.723	-0.316	1	30		KBEFRM
Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCC(=O)NO)C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC000299859885	562892801	/nfs/dbraw/zinc/89/28/01/562892801.db2.gz	ILZINEOZGDRUFH-HNNXBMFYSA-N	-1	0	541.525	-0.315	1	30		KBEFRM
NC(=O)C1=CCN(CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OCCSc4nnc(C5=CC(=O)C(=O)C=N5)o4)c4csc(N)n4)[C@H]3SC2)C=C1	ZINC000377833319	562896208	/nfs/dbraw/zinc/89/62/08/562896208.db2.gz	DVSQUTDJJBLFAA-HAYLRDAESA-N	-1	0	740.762	-0.005	1	30		KBEFRM
COC(=O)c1c(C)cc2c(c1O)[C@@]1(O)C(=O)c3cc4c(c([O-])c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@H]1O[C@H](C)[C@@H](OC)[C@H](O)[C@@H]1OC)C4=O	ZINC000653721946	562908774	/nfs/dbraw/zinc/90/87/74/562908774.db2.gz	QAXIGMXDHAMYPV-VOXRZRCQSA-N	-1	0	697.646	-0.250	1	30		KBEFRM
COC(=O)c1c(C)cc2c(c1O)[C@@]1(O)C(=O)c3cc4c(c([O-])c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@@H]1O[C@H](C)[C@@H](OC)[C@H](O)[C@@H]1OC)C4=O	ZINC000653721947	562908779	/nfs/dbraw/zinc/90/87/79/562908779.db2.gz	QAXIGMXDHAMYPV-ZVRKGTDNSA-N	-1	0	697.646	-0.250	1	30		KBEFRM
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)[O-])nn3)CC2)n1	ZINC000095568240	562766458	/nfs/dbraw/zinc/76/64/58/562766458.db2.gz	QTMLREUMRUJGAH-QFIPXVFZSA-N	-1	0	630.707	-0.678	3	30		KBEFRM