smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N[C@@H](CCCN(O)C=O)C(=O)N[C@@H](CO)C(=O)N(O)CCC[C@H]1NC(=O)[C@@H](CCCN(O)C=O)NC1=O	ZINC000003872616	560190999	/nfs/dbraw/zinc/19/09/99/560190999.db2.gz	IQMHGRIOYXVPSE-MLHJIOFPSA-N	0	0	575.576	-3.795	1	30	in-vitro	KAEFRN
CC(=O)N[C@H](CCCN(O)C=O)C(=O)N[C@@H](CO)C(=O)N(O)CCC[C@H]1NC(=O)[C@@H](CCCN(O)C=O)NC1=O	ZINC000003872617	560190975	/nfs/dbraw/zinc/19/09/75/560190975.db2.gz	IQMHGRIOYXVPSE-TVFCKZIOSA-N	0	0	575.576	-3.795	1	30	in-vitro	KAEFRN
CC(=O)N[C@@H](CCCN(O)C=O)C(=O)N[C@H](CO)C(=O)N(O)CCC[C@H]1NC(=O)[C@@H](CCCN(O)C=O)NC1=O	ZINC000003872618	560190960	/nfs/dbraw/zinc/19/09/60/560190960.db2.gz	IQMHGRIOYXVPSE-BSDSXHPESA-N	0	0	575.576	-3.795	1	30	in-vitro	KAEFRN
Cn1c(N)c(CCC[NH3+])c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1	ZINC000003989919	561693329	/nfs/dbraw/zinc/69/33/29/561693329.db2.gz	YQWUGEGMEAUNMW-QIWKCMCHSA-O	0	0	623.698	-1.758	1	30		KAEFRN
CCCCC(C(=O)NCCNC(=O)CCC(=O)N(C)O)C(=O)NCCNC(=O)CCC(=O)N(C)O	ZINC000005579330	561696744	/nfs/dbraw/zinc/69/67/44/561696744.db2.gz	FXXLBIJOWPXSQG-UHFFFAOYSA-N	0	0	502.569	-1.487	1	30		KAEFRN
Cn1c(CC[NH3+])cc[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1	ZINC000006717826	561703127	/nfs/dbraw/zinc/70/31/27/561703127.db2.gz	MJTWUPNJRXKICV-RLQAYIIJSA-O	0	0	594.656	-1.730	1	30		KAEFRN
Cn1c(N)c(NC(=O)C[NH3+])c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1	ZINC000009163636	561708822	/nfs/dbraw/zinc/70/88/22/561708822.db2.gz	OEVMMUYVDUCNIA-QHIDJRCQSA-O	0	0	638.669	-2.752	1	30		KAEFRN
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000013455551	561713656	/nfs/dbraw/zinc/71/36/56/561713656.db2.gz	YJWSFRWGHUOKEX-KKUMJFAQSA-N	0	0	509.520	-3.039	1	30		KAEFRN
CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)C[NH3+])C(=O)[O-]	ZINC000013455564	561713614	/nfs/dbraw/zinc/71/36/14/561713614.db2.gz	ZAWWBRCHHMNZIJ-AVGNSLFASA-N	0	0	516.556	-3.825	1	30		KAEFRN
CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)C[NH3+])C(=O)[O-]	ZINC000013455567	561713585	/nfs/dbraw/zinc/71/35/85/561713585.db2.gz	OLVDWCZCVVGDHW-PGUXBMHVSA-N	0	0	502.529	-4.215	1	30		KAEFRN
CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(N)=O	ZINC000013825416	561732856	/nfs/dbraw/zinc/73/28/56/561732856.db2.gz	OXFDJIRHHFQBCJ-XUXIUFHCSA-N	0	0	514.540	-4.542	1	30		KAEFRN
CCNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(C)=O	ZINC000013825441	561732877	/nfs/dbraw/zinc/73/28/77/561732877.db2.gz	FIXVCBAYSNPMSL-AVGNSLFASA-N	0	0	502.529	-4.766	1	30		KAEFRN
C=CCO[C@@H](C(=O)N[C@H](C(=O)NC)C(C)C)[C@H](O)[C@@H](O)[C@@H](OCC=C)C(=O)N[C@H](C(=O)NC)C(C)C	ZINC000014945933	561743391	/nfs/dbraw/zinc/74/33/91/561743391.db2.gz	RZSATZZYACNEDC-VTYCOLDWSA-N	0	0	514.620	-1.376	1	30		KAEFRN
C[C@@H](O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1	ZINC000025980911	561763835	/nfs/dbraw/zinc/76/38/35/561763835.db2.gz	BORPOXYDGNODOR-ZKIDJSGLSA-N	0	0	594.691	-1.307	1	30		KAEFRN
CC(C)[C@@H]1OC(=O)[C@@H](C)N(O)C(=O)[C@@H]2CCCNN2C(=O)CNC(=O)[C@H](C)N(O)C(=O)[C@H]2CCCNN2C(=O)[C@H]1NC(=O)[C@@H](C)O	ZINC000025984935	561764147	/nfs/dbraw/zinc/76/41/47/561764147.db2.gz	FXPVPTMLNSYZMV-VHRKQUMOSA-N	0	0	656.694	-3.247	1	30		KAEFRN
CC(C)[C@@H]1OC(=O)[C@@H](C)N(O)C(=O)[C@@H]2CCCNN2C(=O)CNC(=O)[C@H](C)N(O)C(=O)[C@H]2CCCNN2C(=O)[C@H]1NC(=O)[C@H](C)O	ZINC000025984941	561764152	/nfs/dbraw/zinc/76/41/52/561764152.db2.gz	FXPVPTMLNSYZMV-TYINLYHXSA-N	0	0	656.694	-3.247	1	30		KAEFRN
CC(=O)C(=O)N[C@@H]1C(=O)N2NCCC[C@@H]2C(=O)N(O)[C@@H](C)C(=O)NCC(=O)N2NCCC[C@H]2C(=O)N(O)[C@H](C)C(=O)O[C@H]1C(C)C	ZINC000025985868	561764272	/nfs/dbraw/zinc/76/42/72/561764272.db2.gz	LRHVIXOCGYVNOW-AILWYZJWSA-N	0	0	654.678	-3.038	1	30		KAEFRN
NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)C[S@@](=O)C[C@@H](C(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O	ZINC000026162147	561768667	/nfs/dbraw/zinc/76/86/67/561768667.db2.gz	LTIDGEKEJCQKNB-RHWICLNESA-N	0	0	633.685	-5.454	1	30		KAEFRN
NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)C[S@](=O)C[C@@H](C(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O	ZINC000026162155	561768721	/nfs/dbraw/zinc/76/87/21/561768721.db2.gz	LTIDGEKEJCQKNB-YVFNRPGHSA-N	0	0	633.685	-5.454	1	30		KAEFRN
NC(=[NH2+])NCCC[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026165299	561769042	/nfs/dbraw/zinc/76/90/42/561769042.db2.gz	OBLNMUKJWUIHTD-JYJNAYRXSA-N	0	0	566.572	-3.923	1	30		KAEFRN
NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H](CCCC[NH3+])NC(=O)CSC[C@@H](C(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O	ZINC000026169677	561769759	/nfs/dbraw/zinc/76/97/59/561769759.db2.gz	LIVJMKKGGBCAKD-XGUBFFRZSA-N	0	0	617.686	-4.470	1	30		KAEFRN
NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H](CCC[NH3+])NC(=O)CSC[C@@H](C(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O	ZINC000026170013	561769769	/nfs/dbraw/zinc/76/97/69/561769769.db2.gz	BBQOZRDGEGTYPJ-CRWXNKLISA-N	0	0	603.659	-4.860	1	30		KAEFRN
NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](CCC[NH3+])NC(=O)CSC[C@@H](C(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O	ZINC000026170018	561769782	/nfs/dbraw/zinc/76/97/82/561769782.db2.gz	BBQOZRDGEGTYPJ-XUXIUFHCSA-N	0	0	603.659	-4.860	1	30		KAEFRN
NC(=[NH2+])NCCC[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000026172977	561770388	/nfs/dbraw/zinc/77/03/88/561770388.db2.gz	LAWVRGYBVSVDED-JYJNAYRXSA-N	0	0	550.573	-3.629	1	30		KAEFRN
CC(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(N)=O)C(C)C	ZINC000026174189	561770630	/nfs/dbraw/zinc/77/06/30/561770630.db2.gz	MXKNSGFKNLHMML-DCGLDWPTSA-N	0	0	543.582	-4.637	1	30		KAEFRN
NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)CSC[C@@H](C(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O	ZINC000026174358	561770640	/nfs/dbraw/zinc/77/06/40/561770640.db2.gz	LIVJMKKGGBCAKD-AJNGGQMLSA-N	0	0	617.686	-4.470	1	30		KAEFRN
CC(C)[C@@H]1NC(=O)c2cccc(c2)CNC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])N(C)C1=O	ZINC000026175268	561770745	/nfs/dbraw/zinc/77/07/45/561770745.db2.gz	TZZMWRLTTWMKCL-WFXMLNOXSA-N	0	0	574.639	-1.973	1	30	in-vivo	KAEFRN
NC(=[NH2+])NCCCC[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)[O-]	ZINC000026175996	561770817	/nfs/dbraw/zinc/77/08/17/561770817.db2.gz	WIUGYIPBFGZCBT-SZMVWBNQSA-N	0	0	546.585	-1.874	1	30		KAEFRN
CC(C)[C@@H]1NC(=O)c2cccc(n2)CNC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])N(C)C1=O	ZINC000026183048	561772059	/nfs/dbraw/zinc/77/20/59/561772059.db2.gz	WFKAYQKNZKERIA-ZWOKBUDYSA-N	0	0	575.627	-2.578	1	30		KAEFRN
CC(C)[C@H]1NC(=O)/C=C\CCNC(=O)[C@@H](CC(=O)[O-])NC(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])N(C)C1=O	ZINC000026184803	561772428	/nfs/dbraw/zinc/77/24/28/561772428.db2.gz	ZQSSYSKCICZOKO-YQAYOWFRSA-N	0	0	538.606	-2.840	1	30		KAEFRN
CC(C)[C@@H]1NC(=O)c2ccc(o2)CNC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])N(C)C1=O	ZINC000026185894	561772600	/nfs/dbraw/zinc/77/26/00/561772600.db2.gz	CBGQQPRPOXXUEZ-DOXZYTNZSA-N	0	0	564.600	-2.380	1	30		KAEFRN
CC(C)[C@@H]1NC(=O)c2ccc([nH]2)CNC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])N(C)C1=O	ZINC000026185899	561772613	/nfs/dbraw/zinc/77/26/13/561772613.db2.gz	QAPQCCRYLOSACY-BXWFABGCSA-N	0	0	563.616	-2.645	1	30		KAEFRN
CC(C)[C@@H]1NC(=O)Cc2csc(n2)NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])N(C)C1=O	ZINC000026185949	561772608	/nfs/dbraw/zinc/77/26/08/561772608.db2.gz	ATUSLVQGSHPDDX-DEYYWGMASA-N	0	0	581.656	-2.265	1	30		KAEFRN
CC(C)[C@@H]1NC(=O)c2cccc(c2F)CNC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])N(C)C1=O	ZINC000026253471	561774339	/nfs/dbraw/zinc/77/43/39/561774339.db2.gz	UMBVVGYRMZYGDW-FIKGOQFSSA-N	0	0	592.629	-1.834	1	30		KAEFRN
CC(C)[C@@H]1NC(=O)c2ccc(s2)CNC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])N(C)C1=O	ZINC000026256633	561775028	/nfs/dbraw/zinc/77/50/28/561775028.db2.gz	RQNVVDHZBQHVQM-DOXZYTNZSA-N	0	0	580.668	-1.911	1	30		KAEFRN
C[C@H](NC(=O)[C@H](CCCC[NH3+])N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)[O-]	ZINC000026392907	561786127	/nfs/dbraw/zinc/78/61/27/561786127.db2.gz	PWYHEARVTCEKAM-HUBZGTFKSA-N	0	0	726.836	-1.288	1	30		KAEFRN
CCOC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000026402359	561788807	/nfs/dbraw/zinc/78/88/07/561788807.db2.gz	XEPFHKQJFACXEY-IIZPIQPGSA-N	0	0	636.707	-1.484	1	30		KAEFRN
CCOC(=O)N[C@H](C)C(=O)N(C)[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000026477561	561791369	/nfs/dbraw/zinc/79/13/69/561791369.db2.gz	JRRPMZOCQGEYNP-HOSILWTGSA-N	0	0	544.610	-2.413	1	30		KAEFRN
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000026485323	561792432	/nfs/dbraw/zinc/79/24/32/561792432.db2.gz	GXZLGZAAKMTBDY-LROMGURASA-N	0	0	703.842	-1.221	1	30		KAEFRN
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000026485758	561792377	/nfs/dbraw/zinc/79/23/77/561792377.db2.gz	OZXSABAQPYGLFL-KEOOTSPTSA-N	0	0	689.815	-1.611	1	30		KAEFRN
CC(C)C[C@@H]1NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(=O)[O-])NC1=O	ZINC000026575591	561799264	/nfs/dbraw/zinc/79/92/64/561799264.db2.gz	MOGPMEXENUJIRR-LDAWJHQMSA-N	0	0	653.738	-3.610	1	30		KAEFRN
CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC1=O	ZINC000026820975	561821149	/nfs/dbraw/zinc/82/11/49/561821149.db2.gz	GKCJWIJBOCWELM-JZJXAQOMSA-N	0	0	588.666	-2.175	1	30		KAEFRN
CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)[O-])N(C)C(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC1=O	ZINC000026823119	561821504	/nfs/dbraw/zinc/82/15/04/561821504.db2.gz	BDYCBAYPVVHILD-JZJXAQOMSA-N	0	0	588.666	-2.175	1	30		KAEFRN
CCNC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)[O-])NC(C)=O	ZINC000026823679	561821608	/nfs/dbraw/zinc/82/16/08/561821608.db2.gz	FRCCWNFVNCIPCH-FHWLQOOXSA-N	0	0	562.628	-2.516	1	30		KAEFRN
CCNC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)[O-])NC(=O)OC(C)(C)C	ZINC000026823684	561821605	/nfs/dbraw/zinc/82/16/05/561821605.db2.gz	YQAJFGCKVVWADD-JYJNAYRXSA-N	0	0	570.648	-1.864	1	30		KAEFRN
CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)[O-])NC(=O)CN(C)C(=O)[C@H](CCCNC(N)=[NH2+])NC1=O	ZINC000026830150	561822731	/nfs/dbraw/zinc/82/27/31/561822731.db2.gz	XGQAWSAOLXSEBV-JZJXAQOMSA-N	0	0	588.666	-2.175	1	30		KAEFRN
CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])N(C)C1=O	ZINC000026830392	561822736	/nfs/dbraw/zinc/82/27/36/561822736.db2.gz	HHDFZZZPZFQCII-NXWNEQKCSA-N	0	0	588.666	-2.175	1	30		KAEFRN
CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC1=O	ZINC000026830416	561822816	/nfs/dbraw/zinc/82/28/16/561822816.db2.gz	YYQUWEHEBOMRPH-XKGFGPFHSA-N	0	0	574.639	-2.518	1	30		KAEFRN
CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(N)=O)c1ccc2ccccc2c1	ZINC000026839677	561825491	/nfs/dbraw/zinc/82/54/91/561825491.db2.gz	LVJDIVKHJYSTLS-IPJJNNNSSA-N	0	0	570.607	-1.884	1	30		KAEFRN
CC(=O)N(O)CCCNC(=O)CN(CC(=O)NCCCN(O)C(C)=O)CC(=O)NCCCN(O)C(C)=O	ZINC000026962470	561829665	/nfs/dbraw/zinc/82/96/65/561829665.db2.gz	KAMKMPTUWHSYOD-UHFFFAOYSA-N	0	0	533.583	-2.480	1	30		KAEFRN
CC(=O)N(O)CCCNC(=O)CC(CC(=O)NCCCN(O)C(C)=O)C(=O)NCCCN(O)C(C)=O	ZINC000026962836	561829786	/nfs/dbraw/zinc/82/97/86/561829786.db2.gz	KVLKCURTYHVKNO-UHFFFAOYSA-N	0	0	518.568	-1.385	1	30		KAEFRN
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)C[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000026974958	561830855	/nfs/dbraw/zinc/83/08/55/561830855.db2.gz	CDCBARKQXRXFQK-ULQDDVLXSA-N	0	0	520.547	-1.805	1	30		KAEFRN
CC[C@@H]1NC(=O)c2cccc(c2)CNC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])N(C)C1=O	ZINC000027083212	561835627	/nfs/dbraw/zinc/83/56/27/561835627.db2.gz	JWRYVLUXFOYZCH-BZSNNMDCSA-N	0	0	560.612	-2.219	1	30		KAEFRN
CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](CS)CCC(N)=O	ZINC000027101440	561838862	/nfs/dbraw/zinc/83/88/62/561838862.db2.gz	ZNQPADWPUUQNTD-OSZUESSQSA-N	0	0	604.687	-4.961	1	30		KAEFRN
C=CCn1c(=O)n([C@@H]2O[C@@H](COC(=O)COC)[C@@H](OC(=O)COC)[C@H]2OC(=O)COC)c2nc(NC(=O)COC)[nH]c(=O)c21	ZINC000027109622	561841084	/nfs/dbraw/zinc/84/10/84/561841084.db2.gz	BOTHWUQNKRHPNZ-LLJRXWLJSA-N	0	0	627.560	-2.139	1	30		KAEFRN
C=CCn1c(=O)n([C@H]2O[C@@H](COC(=O)COC)[C@@H](OC(=O)COC)[C@H]2OC(=O)COC)c2nc(NC(=O)COC)[nH]c(=O)c21	ZINC000027109624	561841174	/nfs/dbraw/zinc/84/11/74/561841174.db2.gz	BOTHWUQNKRHPNZ-OIGXZWDISA-N	0	0	627.560	-2.139	1	30		KAEFRN
C=CCn1c(=O)n([C@@H]2O[C@H](COC(=O)COC)[C@@H](OC(=O)COC)[C@H]2OC(=O)COC)c2nc(NC(=O)COC)[nH]c(=O)c21	ZINC000027109625	561841091	/nfs/dbraw/zinc/84/10/91/561841091.db2.gz	BOTHWUQNKRHPNZ-HYYMDVBZSA-N	0	0	627.560	-2.139	1	30		KAEFRN
C=CCn1c(=O)n([C@H]2O[C@H](COC(=O)COC)[C@@H](OC(=O)COC)[C@H]2OC(=O)COC)c2nc(NC(=O)COC)[nH]c(=O)c21	ZINC000027109627	561841149	/nfs/dbraw/zinc/84/11/49/561841149.db2.gz	BOTHWUQNKRHPNZ-SZNHJCNSSA-N	0	0	627.560	-2.139	1	30		KAEFRN
CC(=O)N[C@@H](CS)C(=O)N(C)[C@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(N)=O)C(C)(C)S	ZINC000027310814	561850596	/nfs/dbraw/zinc/85/05/96/561850596.db2.gz	UJTQPEOSLFLETM-SZOQZIPDSA-N	0	0	635.770	-3.944	1	30		KAEFRN
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(N)=O)C(C)(C)S	ZINC000027313497	561851214	/nfs/dbraw/zinc/85/12/14/561851214.db2.gz	HOSCJHNHBCZQGX-WFGGJUAMSA-N	0	0	621.743	-4.287	1	30		KAEFRN
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C(N)=O)C(C)(C)S	ZINC000027314807	561851419	/nfs/dbraw/zinc/85/14/19/561851419.db2.gz	HOSCJHNHBCZQGX-QCQGSNGOSA-N	0	0	621.743	-4.287	1	30		KAEFRN
CC(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(N)=O)C(C)(C)S	ZINC000027314890	561851428	/nfs/dbraw/zinc/85/14/28/561851428.db2.gz	UJTQPEOSLFLETM-AYMQEEERSA-N	0	0	635.770	-3.944	1	30		KAEFRN
CC(=O)N[C@@H](CS)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(N)=O)C(C)(C)S	ZINC000027314901	561851406	/nfs/dbraw/zinc/85/14/06/561851406.db2.gz	HOSCJHNHBCZQGX-LMOYCYGVSA-N	0	0	621.743	-4.287	1	30		KAEFRN
CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)COc1ccc(C2N(O)C(C)(C)C(C)(C)[N+]2=O)cc1)C(=O)[O-]	ZINC000027325272	561853455	/nfs/dbraw/zinc/85/34/55/561853455.db2.gz	IFDBZTFGTQPUKK-WATLYSKOSA-N	0	0	735.796	-1.576	1	30		KAEFRN
CC(C)C[C@@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc2ccccc2)C(=O)N1C	ZINC000027430885	561859304	/nfs/dbraw/zinc/85/93/04/561859304.db2.gz	ABVOSXLHVDENOA-UWHLTILDSA-N	0	0	602.693	-1.785	1	30		KAEFRN
CC(C)C[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H]2CCN1C2=O	ZINC000027432096	561859526	/nfs/dbraw/zinc/85/95/26/561859526.db2.gz	PTLBVOXYOSUBEO-XGUBFFRZSA-N	0	0	524.579	-3.254	1	30		KAEFRN
CC(C)C[C@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@@H](Cc2ccccc2)NC1=O	ZINC000027517791	561861615	/nfs/dbraw/zinc/86/16/15/561861615.db2.gz	QPTWLMNIQQHPGJ-MTQWCTHYSA-N	0	0	588.666	-2.128	1	30		KAEFRN
C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)[O-]	ZINC000027523507	561865121	/nfs/dbraw/zinc/86/51/21/561865121.db2.gz	RZKGQTCQFOIRFO-HKJNTEPFSA-N	0	0	659.698	-5.360	1	30		KAEFRN
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000027524261	561865527	/nfs/dbraw/zinc/86/55/27/561865527.db2.gz	OWYIWTBWYLMNOO-DYKIIFRCSA-N	0	0	689.793	-3.988	1	30		KAEFRN
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@@H](C)O)C(=O)[O-]	ZINC000027524262	561865544	/nfs/dbraw/zinc/86/55/44/561865544.db2.gz	FNWRAVQTWXRTDQ-UXTFNJHJSA-N	0	0	703.820	-3.599	1	30		KAEFRN
NS(=O)(=O)CC[C@H]([NH3+])[C@@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000027561368	561870731	/nfs/dbraw/zinc/87/07/31/561870731.db2.gz	KUYOUTPLMDMUJP-LUKYLMHMSA-N	0	0	528.613	-1.741	1	30		KAEFRN
NS(=O)(=O)CC[C@H]([NH3+])[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000027561755	561870865	/nfs/dbraw/zinc/87/08/65/561870865.db2.gz	KUYOUTPLMDMUJP-QAETUUGQSA-N	0	0	528.613	-1.741	1	30		KAEFRN
CC(C)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2CN1)C(=O)[O-]	ZINC000027651015	561876616	/nfs/dbraw/zinc/87/66/16/561876616.db2.gz	MQNISDJBVYPDSC-AZXNSQLWSA-N	0	0	643.702	-1.978	1	30		KAEFRN
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)C(=O)[O-]	ZINC000027896422	561890276	/nfs/dbraw/zinc/89/02/76/561890276.db2.gz	KXXSAYBSXLOLNA-VGWMRTNUSA-N	0	0	522.563	-3.983	1	30		KAEFRN
CC(=O)N(O)CCC[C@H]([NH3+])C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@H](CO)C(=O)[O-]	ZINC000028015639	561897280	/nfs/dbraw/zinc/89/72/80/561897280.db2.gz	OQQGASPNDRAVSY-LWYYNNOASA-N	0	0	621.645	-3.101	1	30		KAEFRN
CC(=O)N(O)CCC[C@H]([NH3+])C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)[O-]	ZINC000028016790	561897565	/nfs/dbraw/zinc/89/75/65/561897565.db2.gz	URZSBXLQDOXBNC-BZSNNMDCSA-N	0	0	534.567	-1.578	1	30		KAEFRN
CC(=O)N(O)CCC[C@H]([NH3+])C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](C(=O)[O-])c1ccc(O)cc1	ZINC000028088378	561899525	/nfs/dbraw/zinc/89/95/25/561899525.db2.gz	RIMQEXLYYJJLRV-OJJQZRKESA-N	0	0	683.716	-1.015	1	30		KAEFRN
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(-c4cc(C(N)=O)nn4CCO)c3)CS[C@H]12)c1csc(N)n1	ZINC000028226655	561908173	/nfs/dbraw/zinc/90/81/73/561908173.db2.gz	DIYUROBGOHAJPA-UREUMPLTSA-O	0	0	628.673	-1.243	1	30		KAEFRN
CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1Cc1ccccc1	ZINC000028569505	561938187	/nfs/dbraw/zinc/93/81/87/561938187.db2.gz	ZILGGGDRKNJYPR-XQUALCHDSA-N	0	0	636.710	-1.589	1	30	in-vivo	KAEFRN
CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@](CC(=O)[O-])(C(F)(F)F)NCCNC(=O)[C@H](CCCNC(N)=[NH2+])NC1=O	ZINC000028569895	561938477	/nfs/dbraw/zinc/93/84/77/561938477.db2.gz	DOBAGVTXMCAPCK-TZHNIEJDSA-N	0	0	628.653	-1.112	1	30		KAEFRN
CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@](CC(=O)[O-])(C(F)(F)F)NCCNC(=O)[C@H](CCCNC(N)=[NH2+])NC1=O	ZINC000028570159	561938625	/nfs/dbraw/zinc/93/86/25/561938625.db2.gz	DOBAGVTXMCAPCK-YXMHAFABSA-N	0	0	628.653	-1.112	1	30		KAEFRN
CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC1=O	ZINC000028572492	561940204	/nfs/dbraw/zinc/94/02/04/561940204.db2.gz	PWWDFRZRXPLJAN-WKRCXCSHSA-N	0	0	574.639	-2.518	1	30	in-vivo	KAEFRN
COC(=O)[C@@H](Cc1ccc(O)c(O)c1)NC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(C)=O)C(=O)OC	ZINC000028640998	561943073	/nfs/dbraw/zinc/94/30/73/561943073.db2.gz	CNMQCRQRSJRQIP-XHSDSOJGSA-N	0	0	556.594	-1.713	1	30		KAEFRN
COC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)[C@@H](Cc1ccc(O)c(O)c1)NC(C)=O)C(=O)OC	ZINC000028641185	561943170	/nfs/dbraw/zinc/94/31/70/561943170.db2.gz	LNMAAEDBEZQAJX-XHSDSOJGSA-N	0	0	556.594	-1.713	1	30		KAEFRN
CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000028766479	561959683	/nfs/dbraw/zinc/95/96/83/561959683.db2.gz	JNBVZWLQXUOWGA-TUFLPTIASA-N	0	0	660.689	-4.208	1	30		KAEFRN
COC(=O)[C@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O	ZINC000028894585	561978742	/nfs/dbraw/zinc/97/87/42/561978742.db2.gz	TYVSUIISWMVVPD-GJZGRUSLSA-N	0	0	595.566	-1.506	1	30		KAEFRN
COC(=O)N1c2c(ccc3c2OCO3)[C@]23CCN4C[C@@H]5O[C@@H]5[C@]5([C@H]42)[C@@H](O)[C@@](O)(C(=O)OC)[C@@]13C[C@@H]5O	ZINC000029042169	561991361	/nfs/dbraw/zinc/99/13/61/561991361.db2.gz	XMKHYZHGKGQZTD-FFPJCSTLSA-N	0	0	502.476	-1.137	1	30		KAEFRN
Cn1c(N)c(CCCC[NH3+])c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1	ZINC000029060354	561995656	/nfs/dbraw/zinc/99/56/56/561995656.db2.gz	BIDZVEFAJIPSMS-IRSMLZKGSA-O	0	0	637.725	-1.367	1	30		KAEFRN
Cn1c(N)c(C[NH3+])c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1	ZINC000029060493	561995657	/nfs/dbraw/zinc/99/56/57/561995657.db2.gz	AOIZTISLFXXMNK-IVNFECSRSA-O	0	0	595.644	-2.190	1	30		KAEFRN
C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3nc(N)n4CC[NH2+]CCO)CS[C@H]12)c1nc(N)sc1Cl)C(=O)[O-]	ZINC000029062601	561996026	/nfs/dbraw/zinc/99/60/26/561996026.db2.gz	CXBKCXVDSYZYGA-WAJIKOMBSA-O	0	0	710.175	-1.187	1	30		KAEFRN
C=CCNS(=O)(=O)CCNC(=O)[C@@H]1C[C@H](SC2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[NH2+]1	ZINC000029345150	562016131	/nfs/dbraw/zinc/01/61/31/562016131.db2.gz	UHZGDKWCOQSUIR-PEZGRIKUSA-N	0	0	502.615	-1.175	1	30		KAEFRN
C[C@H](NC(=O)CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000029389213	562016862	/nfs/dbraw/zinc/01/68/62/562016862.db2.gz	XHCDPNOVUNAIPA-XAMWDVODSA-N	0	0	633.663	-1.063	1	30		KAEFRN
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)OC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)[O-])[C@@H](C)O	ZINC000029395442	562018388	/nfs/dbraw/zinc/01/83/88/562018388.db2.gz	VHGVBIFULBXYGR-UEHMALFGSA-N	0	0	649.746	-1.301	1	30		KAEFRN
CC1(C)O[C@H]2O[C@H]([C@H](O)CO/N=C3\[C@H]4O[C@H]4[C@@H](O)[C@H]4[C@@H]3CCn3c(=O)n(-c5ccccc5)c(=O)n34)[C@H](O)[C@H]2O1	ZINC000038149138	562065836	/nfs/dbraw/zinc/06/58/36/562065836.db2.gz	QANQHYNPWQXIGR-BPNKFHSTSA-N	0	0	546.533	-1.526	1	30		KAEFRN
COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)[C@@H](C)N)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)[C@@H](C)N)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	ZINC000038153553	562067686	/nfs/dbraw/zinc/06/76/86/562067686.db2.gz	SAEVSOOCTARCJY-NXPZAQATSA-N	0	0	580.587	-1.770	1	30		KAEFRN
C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](S)Cc1ccccc1)C(=O)[O-]	ZINC000040424138	562076416	/nfs/dbraw/zinc/07/64/16/562076416.db2.gz	QJVXHOQKRPDWDP-KUHBDSFDSA-N	0	0	510.617	-1.270	1	30		KAEFRN
CC(=O)O[C@@]12C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]1[C@@H](O)[C@@H]1[C@H](C(=O)c3c(O)cccc3[C@@]1(C)O)[C@@H]2O	ZINC000040609596	562078548	/nfs/dbraw/zinc/07/85/48/562078548.db2.gz	BXYHRZREDVXXFI-YFHXNCIMSA-N	0	0	504.492	-1.508	1	30		KAEFRN
NC(=[NH2+])NCCC[C@H](N)C(=O)[N-]S(=O)(=O)OC[C@H]1OC[C@@H](n2cnc3c2ncnc3N)C[C@@H]1O	ZINC000040972367	562086931	/nfs/dbraw/zinc/08/69/31/562086931.db2.gz	UEKKCMBFIDJSLN-FIQHERPVSA-N	0	0	500.542	-2.092	1	30		KAEFRN
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(NC(N)=[NH2+])c3)CS[C@H]12)c1nsc(N)n1)C(=O)[O-]	ZINC000042802850	562087831	/nfs/dbraw/zinc/08/78/31/562087831.db2.gz	ONQLHIFFNMCMBG-FMBSSTMFSA-O	0	0	605.639	-1.665	1	30		KAEFRN
C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000042804822	562088954	/nfs/dbraw/zinc/08/89/54/562088954.db2.gz	QFEYHMVUUAIDRD-ONARIHRQSA-N	0	0	603.618	-1.198	1	30		KAEFRN
CCCCCCCCCCNC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2OC)O1	ZINC000043300520	562647444	/nfs/dbraw/zinc/64/74/44/562647444.db2.gz	LWKPWLYTAKLOQW-XLDYSHMISA-N	0	0	598.650	-1.101	1	30		KAEFRN
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000043532313	562649368	/nfs/dbraw/zinc/64/93/68/562649368.db2.gz	PTPUCXITLZRKFR-DOZDZGCYSA-N	0	0	619.745	-1.097	1	30		KAEFRN
COc1ncnc2c1ncn2[C@@H]1O[C@H](COS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O	ZINC000043911047	562651218	/nfs/dbraw/zinc/65/12/18/562651218.db2.gz	STGFIUNTLDZKNB-GCDPNZCJSA-N	0	0	516.532	-1.602	1	30		KAEFRN
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1cc(C(=O)NC[C@H](O)CO)c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000044018574	562651519	/nfs/dbraw/zinc/65/15/19/562651519.db2.gz	URZIYPKNXKUFAJ-NSHDSACASA-N	0	0	544.517	-1.655	1	30		KAEFRN
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1cc(C(=O)NC[C@@H](O)CO)c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000044018576	562651520	/nfs/dbraw/zinc/65/15/20/562651520.db2.gz	URZIYPKNXKUFAJ-LLVKDONJSA-N	0	0	544.517	-1.655	1	30		KAEFRN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C(C(=O)c2ccc(O)c(OC)c2)C(=O)O1	ZINC000044281575	562653144	/nfs/dbraw/zinc/65/31/44/562653144.db2.gz	RIDIXCFHWOHPTF-SPJPOALZSA-N	0	0	576.507	-1.163	1	30		KAEFRN
Cn1c(N)c(/C=C/C[NH3+])c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1	ZINC000044306535	562653792	/nfs/dbraw/zinc/65/37/92/562653792.db2.gz	QIFATDZJXFFQJS-WJIJFGBWSA-O	0	0	621.682	-1.677	1	30		KAEFRN
C=C[C@@H]1[C@@H]2CC(=O)N(CC[C@]3(O)C(=O)Nc4ccccc43)C(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000044307339	562653999	/nfs/dbraw/zinc/65/39/99/562653999.db2.gz	MWJJDCGSBJVCSS-WFCCQOBFSA-N	0	0	546.529	-1.550	1	30		KAEFRN
CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000044360431	562655590	/nfs/dbraw/zinc/65/55/90/562655590.db2.gz	OVDMRTWKMWMLGN-LRVSAFIFSA-N	0	0	530.564	-1.876	1	30		KAEFRN
CSCC[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000044386749	562655987	/nfs/dbraw/zinc/65/59/87/562655987.db2.gz	COWXTCAUJXLWHD-NRKCEXBYSA-N	0	0	548.604	-2.169	1	30		KAEFRN
CSCC[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000044387314	562656046	/nfs/dbraw/zinc/65/60/46/562656046.db2.gz	LFEGIIQKDFWTJH-NRKCEXBYSA-N	0	0	548.604	-2.169	1	30		KAEFRN
C=C[C@@H]1[C@H](/C=C/c2cc(C(=O)[O-])c[n+](CCO)c2)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000044405519	562656695	/nfs/dbraw/zinc/65/66/95/562656695.db2.gz	FPYKDTSNMCSLIB-ZHDNQQBJSA-O	0	0	538.526	-1.674	1	30	biogenic,in-vitro	KAEFRN
CSCC[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000044405812	562656723	/nfs/dbraw/zinc/65/67/23/562656723.db2.gz	PINYTDHPVPLOMV-DLSQIRIOSA-N	0	0	574.642	-1.765	1	30		KAEFRN
CSCC[C@H]([NH3+])C(=O)N[C@@H](CCSC)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000044406292	562656815	/nfs/dbraw/zinc/65/68/15/562656815.db2.gz	IWHUQWCRKFTTOR-DLSQIRIOSA-N	0	0	608.725	-1.436	1	30		KAEFRN
CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCC(=O)N(C)C)C(C)C	ZINC000044430927	562657722	/nfs/dbraw/zinc/65/77/22/562657722.db2.gz	SYPDBXVHHYPEDE-OYJIISJGSA-N	0	0	570.688	-1.788	1	30		KAEFRN
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C(C(=O)c2ccc(O)cc2)C(=O)O1	ZINC000044431669	562657905	/nfs/dbraw/zinc/65/79/05/562657905.db2.gz	POWUQYYCVSQIAC-CMLHHFLRSA-N	0	0	546.481	-1.171	1	30		KAEFRN
C[C@H](N=CC=CN[C@@H](C)C(=O)OCCCNC(N)=N[N+](=O)[O-])C(=O)OCCCNC(N)=N[N+](=O)[O-]	ZINC000045338892	562661540	/nfs/dbraw/zinc/66/15/40/562661540.db2.gz	NCEHNINBVXFCPG-RNBZSQELSA-N	0	0	502.489	-2.004	1	30		KAEFRN
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)NO	ZINC000045356345	562661919	/nfs/dbraw/zinc/66/19/19/562661919.db2.gz	NBGHQRKTVFJIOP-STQMWFEESA-N	0	0	504.545	-1.092	1	30		KAEFRN
CNC(=O)C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)O)C(=O)[O-]	ZINC000049672555	562668289	/nfs/dbraw/zinc/66/82/89/562668289.db2.gz	XFMHZSGRQNAAEO-JIGKBLADSA-N	0	0	747.895	-1.600	1	30		KAEFRN
CNC(=O)C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)O)C(=O)[O-]	ZINC000049672556	562668290	/nfs/dbraw/zinc/66/82/90/562668290.db2.gz	XFMHZSGRQNAAEO-BLECARSGSA-N	0	0	747.895	-1.600	1	30		KAEFRN
NC(=[NH2+])NCCC[C@@H]1NC(=O)C[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCCC(=O)NO)NC1=O	ZINC000049679046	562668740	/nfs/dbraw/zinc/66/87/40/562668740.db2.gz	CGGSYGIUDPYWMV-VMXMFDLUSA-N	0	0	634.691	-1.529	1	30		KAEFRN
CCCCCCCO[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O	ZINC000049683401	562669294	/nfs/dbraw/zinc/66/92/94/562669294.db2.gz	NPLZRTJFDWJXJF-BHHQKLSWSA-N	0	0	681.740	-1.190	1	30		KAEFRN
COC(=O)[C@@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O	ZINC000049694783	562669765	/nfs/dbraw/zinc/66/97/65/562669765.db2.gz	TYVSUIISWMVVPD-LSDHHAIUSA-N	0	0	595.566	-1.506	1	30		KAEFRN
CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1	ZINC000049695185	562670280	/nfs/dbraw/zinc/67/02/80/562670280.db2.gz	UQTHWEZMENLQHB-LSBAASHUSA-N	0	0	623.704	-1.511	1	30		KAEFRN
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N(C)CC(=O)[O-]	ZINC000049708013	562670822	/nfs/dbraw/zinc/67/08/22/562670822.db2.gz	UKNZSTNBIFLVCF-IVJCCOBZSA-N	0	0	692.768	-5.708	1	30		KAEFRN
CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1	ZINC000049708484	562670955	/nfs/dbraw/zinc/67/09/55/562670955.db2.gz	OUUDKABPLUARTQ-KEOOTSPTSA-N	0	0	637.731	-1.121	1	30		KAEFRN
CC(C)C[C@@H](C=O)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1	ZINC000049709977	562671499	/nfs/dbraw/zinc/67/14/99/562671499.db2.gz	OADXDHOINUNIQI-KEOOTSPTSA-N	0	0	680.756	-1.556	1	30		KAEFRN
CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)[C@@H](C)O	ZINC000049722821	562672579	/nfs/dbraw/zinc/67/25/79/562672579.db2.gz	KYQCMXLNIQQQEV-GFGQVAFXSA-N	0	0	637.731	-1.123	1	30		KAEFRN
CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1	ZINC000049723201	562673067	/nfs/dbraw/zinc/67/30/67/562673067.db2.gz	UXCWHLMMMWGWOM-LSBAASHUSA-N	0	0	666.729	-1.946	1	30		KAEFRN
CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1	ZINC000049723202	562673045	/nfs/dbraw/zinc/67/30/45/562673045.db2.gz	HFFBSKSJRREAQY-KEOOTSPTSA-N	0	0	664.757	-1.238	1	30		KAEFRN
CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1	ZINC000049723204	562673065	/nfs/dbraw/zinc/67/30/65/562673065.db2.gz	UIHNZPFBYMBPPF-LSBAASHUSA-N	0	0	650.730	-1.628	1	30		KAEFRN
CCCCCCCC(=O)NCCCC[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000049767527	562677636	/nfs/dbraw/zinc/67/76/36/562677636.db2.gz	MPRFJSSNBYYJCT-WIPOLACYSA-N	0	0	541.602	-1.301	1	30		KAEFRN
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2C[C@H]([NH3+])[C@@H]3O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C1=O	ZINC000049771710	562678267	/nfs/dbraw/zinc/67/82/67/562678267.db2.gz	UPAVPYRFGNRJLH-KVBVUDNJSA-N	0	0	641.483	-1.932	1	30		KAEFRN
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2C[C@H]([NH3+])[C@H]3O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C1=O	ZINC000049771712	562678308	/nfs/dbraw/zinc/67/83/08/562678308.db2.gz	UPAVPYRFGNRJLH-QFVCTNLSSA-N	0	0	641.483	-1.932	1	30		KAEFRN
C#Cc1nc2c(ncn2[C@@H]2O[C@H](CNS(=O)(=O)CS(=O)(=O)NCCc3c(O)c4c(c(C)c3OC)COC4=O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049781948	562683129	/nfs/dbraw/zinc/68/31/29/562683129.db2.gz	NGRLZTQBDOYXCS-DFOYNDKMSA-N	0	0	667.679	-2.259	1	30		KAEFRN
CCCCCCCCCCCCNC(=O)N[C@H](C(=O)[O-])[C@H](O[C@@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000049783837	562683250	/nfs/dbraw/zinc/68/32/50/562683250.db2.gz	VVWQUYILWUXEPZ-AVJIWAAKSA-N	0	0	659.734	-1.380	1	30		KAEFRN
CCCCCCCCCCCC(=O)N[C@H](C(=O)[O-])[C@H](O[C@@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000049784771	562683749	/nfs/dbraw/zinc/68/37/49/562683749.db2.gz	RFJZKIGZZQRMPH-DKMYDBBBSA-N	0	0	630.692	-1.563	1	30		KAEFRN
CCCCCCCCc1ccc(C(=O)N[C@H](C(=O)[O-])[C@H](O[C@@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1	ZINC000049784772	562683772	/nfs/dbraw/zinc/68/37/72/562683772.db2.gz	HAMOBKBAGTWNRX-CLUWGOKOSA-N	0	0	664.709	-1.267	1	30		KAEFRN
C=C1C(=O)c2c(c(COC(N)=O)c3n2C[C@H]([NH3+])[C@@H]3O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C([O-])=C1[NH+]=CN(C)C	ZINC000049785172	562683927	/nfs/dbraw/zinc/68/39/27/562683927.db2.gz	BFFGJEHOAYNIEL-NIGFGUTMSA-N	0	0	681.552	-1.989	1	30		KAEFRN
C=C1C(=O)c2c(c(COC(N)=O)c3n2C[C@H]([NH3+])[C@H]3O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C([O-])=C1[NH+]=CN(C)C	ZINC000049785174	562683917	/nfs/dbraw/zinc/68/39/17/562683917.db2.gz	BFFGJEHOAYNIEL-CFJVENSBSA-N	0	0	681.552	-1.989	1	30		KAEFRN
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)C(=O)N(C)CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N(C)CC(=O)[O-]	ZINC000049817761	562686856	/nfs/dbraw/zinc/68/68/56/562686856.db2.gz	LBXKVYYSYHTDQI-PCNYKXEZSA-N	0	0	706.795	-5.366	1	30		KAEFRN
CC(=O)OC[C@H]1O[C@@H](O/N=C2\[C@H]3O[C@H]3[C@@H](O)[C@@H]3[C@@H]2CCn2c(=O)n(-c4ccccc4)c(=O)n23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000049832949	562687344	/nfs/dbraw/zinc/68/73/44/562687344.db2.gz	MYJVDRFEVRMNKU-PTJBKESFSA-N	0	0	674.616	-1.041	1	30		KAEFRN
CC(=O)OC[C@H]1O[C@@H](O/N=C2\[C@H]3O[C@H]3[C@@H](O)[C@H]3[C@@H]2CCn2c(=O)n(-c4ccccc4)c(=O)n23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000049832950	562687337	/nfs/dbraw/zinc/68/73/37/562687337.db2.gz	MYJVDRFEVRMNKU-AWPGXFBJSA-N	0	0	674.616	-1.041	1	30		KAEFRN
CCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O	ZINC000049836603	562687947	/nfs/dbraw/zinc/68/79/47/562687947.db2.gz	IVOFKISIJPOICN-QTHRJLSISA-N	0	0	709.750	-1.273	1	30		KAEFRN
CCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCCCNC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O	ZINC000049836646	562687931	/nfs/dbraw/zinc/68/79/31/562687931.db2.gz	FKWMXJBSJCKMLK-UAPKHXOTSA-N	0	0	709.750	-1.271	1	30		KAEFRN
CC1(C)N(O)C(c2ccc(OCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-])cc2)[N+](=O)C1(C)C	ZINC000049888636	562691329	/nfs/dbraw/zinc/69/13/29/562691329.db2.gz	IUTZUPCHOXQYQX-UFYCRDLUSA-N	0	0	723.741	-3.240	1	30		KAEFRN
CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCC(=O)N(C)C)C(C)C)[C@@H](C)O	ZINC000049889276	562691937	/nfs/dbraw/zinc/69/19/37/562691937.db2.gz	OAWCHBJMOIKYHZ-YSXBZUGOSA-N	0	0	671.793	-2.923	1	30		KAEFRN
Cn1c(N)c(CNC(N)=[NH2+])c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1	ZINC000049898357	562692486	/nfs/dbraw/zinc/69/24/86/562692486.db2.gz	OAKADZFXIYLMRX-FUXOATJMSA-O	0	0	637.685	-2.666	1	30		KAEFRN
COC(=O)[C@H]1OC[C@@]23[C@H]4[C@@H](OC[C@]4(C(=O)OC)[C@H](O)C[C@@H]2O)[C@@H](O)[C@@](C)([C@]24O[C@@]2(C)[C@H]2C[C@@H]4O[C@@H]4OC=C[C@]24O)[C@H]13	ZINC000049898855	562692906	/nfs/dbraw/zinc/69/29/06/562692906.db2.gz	KPVJTWLSYIGGCU-KZBRQISASA-N	0	0	580.583	-1.611	1	30		KAEFRN
CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@@H](C)O)C(=O)[O-]	ZINC000049899088	562693031	/nfs/dbraw/zinc/69/30/31/562693031.db2.gz	UCIPLYTYSUHADZ-HKJNTEPFSA-N	0	0	693.781	-5.113	1	30		KAEFRN
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@@H](C)O)C(=O)[O-]	ZINC000049899089	562693045	/nfs/dbraw/zinc/69/30/45/562693045.db2.gz	UNLOAKYQAXWKBL-IALLDWONSA-N	0	0	719.819	-4.627	1	30		KAEFRN
NC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CS)C(=O)[O-]	ZINC000049938370	562695196	/nfs/dbraw/zinc/69/51/96/562695196.db2.gz	UMNQANYFRLLLGO-ATIWLJMLSA-N	0	0	643.724	-3.508	1	30		KAEFRN
CC(C)[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NNC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc2ccccc2)C(=O)N1C	ZINC000058482412	562698032	/nfs/dbraw/zinc/69/80/32/562698032.db2.gz	UYLKMCAJPYTSGJ-GNBUJSLZSA-N	0	0	589.654	-2.077	1	30		KAEFRN
C[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@]13O[C@@]4(CC[C@]5(C)C(=O)[C@](C)(O)[C@@]2(O)[C@@H]51)C[C@]12OC(=O)C[C@H]1O[C@@](C)(CO)[C@@H]2C[C@@H]1O[C@@]14C3=O	ZINC000064361431	562704790	/nfs/dbraw/zinc/70/47/90/562704790.db2.gz	OUQYRJUFEBJOFR-DLYPHWOPSA-N	0	0	590.578	-1.155	1	30		KAEFRN
CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1c[nH]cn1)C(C)C	ZINC000073198625	562735787	/nfs/dbraw/zinc/73/57/87/562735787.db2.gz	AEYIBAPLFDNVGD-JMMIECQRSA-N	0	0	551.645	-1.691	1	30		KAEFRN
CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1c[nH]cn1)C(C)C	ZINC000073198626	562735729	/nfs/dbraw/zinc/73/57/29/562735729.db2.gz	RAGGAKACRGQVDL-KELSAIANSA-N	0	0	585.662	-1.494	1	30		KAEFRN
C=C[C@@H]1[C@H](/C=C/c2cc(C(=O)[O-])c[n+](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	ZINC000082149807	562739745	/nfs/dbraw/zinc/73/97/45/562739745.db2.gz	YEXJLSCDDBIEPB-DFEUVTCYSA-O	0	0	508.500	-1.129	1	30		KAEFRN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)c3cc(OC)c(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)[C@@H]1O[C@@]12C	ZINC000084654094	562747142	/nfs/dbraw/zinc/74/71/42/562747142.db2.gz	ZXPKIRYZTYLFMS-TXRPEBFXSA-N	0	0	584.527	-1.432	1	30		KAEFRN
COc1ccc(S(=O)(=O)N(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)nn2)[C@@H](C(=O)NO)C(C)C)cc1	ZINC000084669231	562747951	/nfs/dbraw/zinc/74/79/51/562747951.db2.gz	TUYLXABAVZEOSZ-WGVHSKNFSA-N	0	0	547.562	-1.043	1	30		KAEFRN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C[NH3+])[C@@H](O)[C@H]1O	ZINC000084688520	562749212	/nfs/dbraw/zinc/74/92/12/562749212.db2.gz	UZWDEUWPVJBZGA-HPWZINAISA-N	0	0	589.591	-1.587	1	30		KAEFRN
COc1ccc(C(=O)O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]3[C@H]2C=CO[C@H]3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC	ZINC000084707293	562750082	/nfs/dbraw/zinc/75/00/82/562750082.db2.gz	JPLOCWOFCUFHBG-PIAIVMLOSA-N	0	0	526.491	-1.708	1	30		KAEFRN
CNC(=[NH2+])NCOc1cc(C(=O)[O-])cc(CCCNC(N)=[NH2+])c1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OC)c2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000085489731	565124896	/nfs/dbraw/zinc/12/48/96/565124896.db2.gz	YSHMPOCFVCKHMS-PVLCVKBISA-N	0	0	680.668	-1.563	1	30	biogenic,in-vitro	KAEFRN
C=C[C@@H]1[C@H](/C=C/c2cc(C(=O)[O-])c[n+](CCO)c2)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)C(O)(O)[C@H]1OCC	ZINC000085493459	291606004	/nfs/dbraw/zinc/60/60/04/291606004.db2.gz	AYHWLBZODJMANF-JAXCMZLRSA-O	0	0	582.579	-1.310	1	30	biogenic,in-vitro	KAEFRN
CNC(=[NH2+])NCc1c([O-])c2c(cc1CCC=O)C(=O)c1cc(OC)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O	ZINC000085568950	560070081	/nfs/dbraw/zinc/07/00/81/560070081.db2.gz	IXCMMBBSZCDFSQ-CFEJMKQJSA-N	0	0	573.555	-1.270	1	30	biogenic,in-vitro	KAEFRN
CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)C	ZINC000095536783	562754135	/nfs/dbraw/zinc/75/41/35/562754135.db2.gz	RRLAXAZBLHNWAM-FRSCJGFNSA-N	0	0	778.890	-3.443	1	30		KAEFRN
CSCC[C@@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)[O-]	ZINC000095541555	562756215	/nfs/dbraw/zinc/75/62/15/562756215.db2.gz	HANIEMUKDHKKPT-RYWAYVEBSA-N	0	0	775.890	-2.666	1	30		KAEFRN
CC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@H](C)O	ZINC000095543441	562757256	/nfs/dbraw/zinc/75/72/56/562757256.db2.gz	XXFSJOIKNLQQBL-NMJKGRKMSA-N	0	0	825.943	-5.310	1	30		KAEFRN
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NO)C(C)C)[C@H](C)O	ZINC000095543684	562757410	/nfs/dbraw/zinc/75/74/10/562757410.db2.gz	WCDVLYGVHYYVCH-GWCVGUNGSA-N	0	0	803.915	-2.126	1	30		KAEFRN
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CS)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000095544765	562757829	/nfs/dbraw/zinc/75/78/29/562757829.db2.gz	SVGWRHZEORBFCL-FRSCJGFNSA-N	0	0	765.935	-1.175	1	30		KAEFRN
CN1C(=O)[C@@H](Cc2ccc(O)c(I)c2)NC(=O)c2cccc(c2)CNC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@@H]1CCCNC(N)=[NH2+]	ZINC000095548782	562759497	/nfs/dbraw/zinc/75/94/97/562759497.db2.gz	YAMZNATXBQXOCJ-BDTNDASRSA-N	0	0	764.578	-1.076	1	30		KAEFRN
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@H](C#N)CCC(N)=O	ZINC000095597740	562777278	/nfs/dbraw/zinc/77/72/78/562777278.db2.gz	KVJHGDWWJPYLFA-ISZNMFDMSA-N	0	0	732.836	-1.410	1	30		KAEFRN
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000095608659	562783627	/nfs/dbraw/zinc/78/36/27/562783627.db2.gz	CUBDLARCQBCTJF-LQDRYOBXSA-N	0	0	813.911	-4.699	1	30		KAEFRN
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000095608662	562783638	/nfs/dbraw/zinc/78/36/38/562783638.db2.gz	GQGVKKOWVNVJMB-KGRAHGMMSA-N	0	0	766.813	-3.059	1	30		KAEFRN
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000095608717	562783660	/nfs/dbraw/zinc/78/36/60/562783660.db2.gz	SJDDKDLZCRNNBD-CPFNYCBMSA-N	0	0	805.850	-2.578	1	30		KAEFRN
CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000095610176	562784239	/nfs/dbraw/zinc/78/42/39/562784239.db2.gz	IBSSPYAGEMWLBR-NRQMHRBESA-N	0	0	814.905	-1.234	1	30		KAEFRN
CCCCCCCOC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O	ZINC000095610989	562784727	/nfs/dbraw/zinc/78/47/27/562784727.db2.gz	ZYAMHJKNNUSVLZ-BHHQKLSWSA-N	0	0	725.749	-1.053	1	30		KAEFRN
CC(=O)N(O)CCC[C@H]([NH3+])C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N(OCC(=O)[O-])[C@H]1C)c1ccc(O)cc1	ZINC000095612566	562785622	/nfs/dbraw/zinc/78/56/22/562785622.db2.gz	REFAXPMFIMNBJU-GWLNPJFHSA-N	0	0	839.857	-2.368	1	30		KAEFRN
CC(=O)N(O)CCC[C@H]([NH3+])C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](C(=O)N[C@H]1C(=O)N(OCC(=O)[O-])[C@H]1C)c1ccc(O)cc1	ZINC000095612567	562785624	/nfs/dbraw/zinc/78/56/24/562785624.db2.gz	REFAXPMFIMNBJU-AVQBUCCGSA-N	0	0	839.857	-2.368	1	30		KAEFRN
CC(=O)N(O)CCC[C@H]([NH3+])C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N(OCC(=O)[O-])[C@H]1C)c1ccccc1	ZINC000095614292	562786525	/nfs/dbraw/zinc/78/65/25/562786525.db2.gz	VQOZTSWEOYDOHX-VATZVYCJSA-N	0	0	823.858	-2.074	1	30		KAEFRN
CC(=O)N(O)CCC[C@H]([NH3+])C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](C(=O)N[C@H]1C(=O)N(OCC(=O)[O-])[C@H]1C)c1ccccc1	ZINC000095614293	562786546	/nfs/dbraw/zinc/78/65/46/562786546.db2.gz	VQOZTSWEOYDOHX-DANMFPNBSA-N	0	0	823.858	-2.074	1	30		KAEFRN
C[C@H](NC(=O)[C@H](CCCC[NH3+])N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000095614611	562786774	/nfs/dbraw/zinc/78/67/74/562786774.db2.gz	KFHOTKLZBMGGGR-XOHKPHMDSA-N	0	0	797.915	-1.654	1	30		KAEFRN
CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@@H]3C(C)CC(=O)C(=O)[C@]3(C)[C@H]3[C@@]4(O)OC[C@]32[C@]1(O)[C@]1(CO1)[C@H]4OC(C)=O	ZINC000095910473	291609139	/nfs/dbraw/zinc/60/91/39/291609139.db2.gz	WTCMEJJWMIBEMX-PIXSMIAMSA-N	0	0	508.476	-1.474	1	30	biogenic,in-vitro	KAEFRN
COc1ccc(C(=O)O[C@H]2[C@@H]3O[C@]3(CO)[C@H]3[C@@H]2C=CO[C@@H]3O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1OC	ZINC000095919345	291615181	/nfs/dbraw/zinc/61/51/81/291615181.db2.gz	JPLOCWOFCUFHBG-QUJASGTCSA-N	0	0	526.491	-1.708	1	30	biogenic,in-vitro	KAEFRN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@]4(CNS(C)(=O)=O)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2	ZINC000096173589	562791466	/nfs/dbraw/zinc/79/14/66/562791466.db2.gz	RAOTUDZYHGTWDV-CLJLJLNGSA-N	0	0	580.579	-1.135	1	30		KAEFRN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@]4(CNS(C)(=O)=O)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2	ZINC000096173590	562791459	/nfs/dbraw/zinc/79/14/59/562791459.db2.gz	RAOTUDZYHGTWDV-FTJBHMTQSA-N	0	0	580.579	-1.135	1	30		KAEFRN
CC[C@H](C)C[C@H]1CC[C@](O)([C@](C)(O)C(=O)N[C@@H]2C(=O)N3NCCC[C@@H]3C(=O)N(O)[C@@H](C)C(=O)NCC(=O)N3NCCC[C@H]3C(=O)N[C@H](C)C(=O)O[C@H]2C)O[C@@H]1C	ZINC000096902594	562797494	/nfs/dbraw/zinc/79/74/94/562797494.db2.gz	HQNNPHZAPYTZQF-WGQJUSAQSA-N	0	0	796.920	-1.674	1	30		KAEFRN
CC[C@H](C)C[C@H]1CC[C@](O)([C@](C)(O)C(=O)N[C@@H]2C(=O)N3NCCC[C@@H]3C(=O)N(O)[C@@H](C)C(=O)NCC(=O)N3NCCC[C@H]3C(=O)N[C@H](C)C(=O)O[C@@H]2C)O[C@@H]1C	ZINC000096902595	562797477	/nfs/dbraw/zinc/79/74/77/562797477.db2.gz	HQNNPHZAPYTZQF-OXYWXOANSA-N	0	0	796.920	-1.674	1	30		KAEFRN
CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)C[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000096902681	562797584	/nfs/dbraw/zinc/79/75/84/562797584.db2.gz	CMICJKMVJIKNTH-WGLQCKHLSA-N	0	0	605.693	-1.125	1	30		KAEFRN
CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(N)=O)[C@H](C)O)[C@@H](C)O	ZINC000096902709	562797593	/nfs/dbraw/zinc/79/75/93/562797593.db2.gz	VWZNFCLTPPICRX-BMOICCNKSA-N	0	0	839.970	-4.922	1	30		KAEFRN
CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)[O-])NC(=O)NNC(=O)[C@H](CCCNC(N)=[NH2+])NC1=O	ZINC000096902728	562797660	/nfs/dbraw/zinc/79/76/60/562797660.db2.gz	DPVUQQDISRAKFA-ZMMAXQRCSA-N	0	0	575.627	-2.420	1	30		KAEFRN
CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@H](C)O)[C@@H](C)O	ZINC000096902761	562797643	/nfs/dbraw/zinc/79/76/43/562797643.db2.gz	FZXUEZKVLKJWJN-BMOICCNKSA-N	0	0	839.970	-4.922	1	30		KAEFRN
CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O	ZINC000096902762	562797657	/nfs/dbraw/zinc/79/76/57/562797657.db2.gz	BSAJFXAWAFQYOB-FSHBNIBSSA-N	0	0	825.943	-5.310	1	30		KAEFRN
CC(C)[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)C[C@@H]2O[C@H](CNC1=O)[C@@H](O)[C@H]2O	ZINC000096902918	562797731	/nfs/dbraw/zinc/79/77/31/562797731.db2.gz	NARUTADEBMJSCY-BZQKQVARSA-N	0	0	600.630	-5.250	1	30		KAEFRN
CC(C)[C@@H]1NC(=O)CNC(=O)C[C@@H]2O[C@H](CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(=O)[O-])NC1=O)[C@@H](O)[C@H]2O	ZINC000096902954	562797765	/nfs/dbraw/zinc/79/77/65/562797765.db2.gz	VSWDEKRYTBZPOC-BZQKQVARSA-N	0	0	600.630	-5.250	1	30		KAEFRN
COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)[C@H](C)N)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)[C@@H](C)N)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	ZINC000096903323	562797914	/nfs/dbraw/zinc/79/79/14/562797914.db2.gz	SAEVSOOCTARCJY-GXZBCZDXSA-N	0	0	580.587	-1.770	1	30		KAEFRN
COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)[C@@H](C)N)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)[C@H](C)N)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	ZINC000096903324	562797918	/nfs/dbraw/zinc/79/79/18/562797918.db2.gz	SAEVSOOCTARCJY-QYSYONIYSA-N	0	0	580.587	-1.770	1	30		KAEFRN
COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)[C@H](C)N)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)[C@H](C)N)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	ZINC000096903325	562797894	/nfs/dbraw/zinc/79/78/94/562797894.db2.gz	SAEVSOOCTARCJY-QHGVTCRASA-N	0	0	580.587	-1.770	1	30		KAEFRN
C=CCOC(=O)[C@@H]1NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@H](O)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CNC(=O)/C(C)=C\C)NC1=O	ZINC000096904153	562798123	/nfs/dbraw/zinc/79/81/23/562798123.db2.gz	HEBIZLVHIHKDAO-BTQVQQNPSA-N	0	0	843.845	-8.566	1	30		KAEFRN
CC[C@H](C)C[C@H]1CC[C@](O)([C@](C)(O)C(=O)N[C@H]2COC(=O)[C@@H](C)NC(=O)[C@@H]3CCCNN3C(=O)CNC(=O)[C@H](C)N(O)C(=O)[C@H]3CCCNN3C2=O)O[C@@H]1C	ZINC000096904303	562798270	/nfs/dbraw/zinc/79/82/70/562798270.db2.gz	PMFLTBZUZNYVGM-VWOIOWADSA-N	0	0	782.893	-2.063	1	30		KAEFRN
C[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc2ccccc2)C(=O)N1C	ZINC000096904353	562798289	/nfs/dbraw/zinc/79/82/89/562798289.db2.gz	SVFSXWWDSXBQLC-LEUOFYLZSA-N	0	0	560.612	-2.812	1	30		KAEFRN
CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)[O-])NC(=O)NNC(=O)[C@H](CCCNC(N)=[NH2+])NC1=O	ZINC000096904356	562798309	/nfs/dbraw/zinc/79/83/09/562798309.db2.gz	DPVUQQDISRAKFA-LSTDLKDCSA-N	0	0	575.627	-2.420	1	30		KAEFRN
CC(C)[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)N(C)C1=O	ZINC000096904712	562798452	/nfs/dbraw/zinc/79/84/52/562798452.db2.gz	WROMAHOUFMMNHT-OZIGNCPNSA-N	0	0	588.666	-2.175	1	30		KAEFRN
CC(C)[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC1=O	ZINC000096904716	562798470	/nfs/dbraw/zinc/79/84/70/562798470.db2.gz	MHOGEKRNTRTBND-NTLWEQJWSA-N	0	0	574.639	-2.518	1	30		KAEFRN
CC(C)[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)NNC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)N(C)C1=O	ZINC000096904717	562798457	/nfs/dbraw/zinc/79/84/57/562798457.db2.gz	LLJAASOTTFNJHX-JPLJXNOCSA-N	0	0	589.654	-2.077	1	30		KAEFRN
Nc1nc(/C(=N/OCC[NH3+])C(=O)N[C@@H]2C(=O)N(S(=O)(=O)[O-])[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1	ZINC000096915360	562800963	/nfs/dbraw/zinc/80/09/63/562800963.db2.gz	JVELCCSURZNRBM-UCJBLXQYSA-N	0	0	589.569	-3.493	1	30		KAEFRN
C[C@H]([NH3+])C(=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	ZINC000100868104	562808292	/nfs/dbraw/zinc/80/82/92/562808292.db2.gz	RPDZRTNTWYXTOQ-LQLXBWSNSA-N	0	0	530.534	-1.062	1	30		KAEFRN
C[C@H]([NH3+])C(=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	ZINC000100868107	562808313	/nfs/dbraw/zinc/80/83/13/562808313.db2.gz	RPDZRTNTWYXTOQ-LUODIVMLSA-N	0	0	530.534	-1.062	1	30		KAEFRN
C[C@H]([NH3+])C(=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	ZINC000100868109	562808308	/nfs/dbraw/zinc/80/83/08/562808308.db2.gz	RPDZRTNTWYXTOQ-WYPZQQKWSA-N	0	0	530.534	-1.062	1	30		KAEFRN
C[C@H]([NH3+])C(=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	ZINC000100868112	562808294	/nfs/dbraw/zinc/80/82/94/562808294.db2.gz	RPDZRTNTWYXTOQ-MCPTZOTCSA-N	0	0	530.534	-1.062	1	30		KAEFRN
C[C@H]1c2ccc(NC(=O)[C@@H]([NH3+])CCC(N)=O)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	ZINC000100870354	562808339	/nfs/dbraw/zinc/80/83/39/562808339.db2.gz	WTGIBCGNBRRWLJ-HPAZOCOESA-N	0	0	587.586	-1.816	1	30		KAEFRN
C[C@H]1c2ccc(NC(=O)[C@@H]([NH3+])CCC(N)=O)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	ZINC000100870356	562808348	/nfs/dbraw/zinc/80/83/48/562808348.db2.gz	WTGIBCGNBRRWLJ-LDFBUFJGSA-N	0	0	587.586	-1.816	1	30		KAEFRN
C[C@H]1c2ccc(NC(=O)[C@@H]([NH3+])CCC(N)=O)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	ZINC000100870357	562808355	/nfs/dbraw/zinc/80/83/55/562808355.db2.gz	WTGIBCGNBRRWLJ-MFZXARMISA-N	0	0	587.586	-1.816	1	30		KAEFRN
C[C@H]1c2ccc(NC(=O)[C@@H]([NH3+])CCC(N)=O)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	ZINC000100870360	562808327	/nfs/dbraw/zinc/80/83/27/562808327.db2.gz	WTGIBCGNBRRWLJ-YNLDKIJOSA-N	0	0	587.586	-1.816	1	30		KAEFRN
C[NH2+]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	ZINC000100875623	562808373	/nfs/dbraw/zinc/80/83/73/562808373.db2.gz	OEDFICYFTYTXEC-BLQXGZNFSA-N	0	0	530.534	-1.190	1	30		KAEFRN
C[NH2+]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	ZINC000100875627	562808388	/nfs/dbraw/zinc/80/83/88/562808388.db2.gz	OEDFICYFTYTXEC-FWXIRKNSSA-N	0	0	530.534	-1.190	1	30		KAEFRN
C[NH2+]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	ZINC000100875629	562808386	/nfs/dbraw/zinc/80/83/86/562808386.db2.gz	OEDFICYFTYTXEC-XPEKFKQWSA-N	0	0	530.534	-1.190	1	30		KAEFRN
C[NH2+]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	ZINC000100875632	562808378	/nfs/dbraw/zinc/80/83/78/562808378.db2.gz	OEDFICYFTYTXEC-YPOGRAHFSA-N	0	0	530.534	-1.190	1	30		KAEFRN
CN(C)c1cc(NC(=O)C[NH3+])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-]	ZINC000101228829	562810035	/nfs/dbraw/zinc/81/00/35/562810035.db2.gz	DVBFWKSDMBPLND-AFNFMGDBSA-N	0	0	529.550	-1.073	1	30		KAEFRN
CN(C)c1cc(NC(=O)C[NH3+])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-]	ZINC000101228832	562810038	/nfs/dbraw/zinc/81/00/38/562810038.db2.gz	DVBFWKSDMBPLND-ZZIKGRNJSA-N	0	0	529.550	-1.073	1	30		KAEFRN
CN(C)c1cc(NC(=O)C[NH3+])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-]	ZINC000101228837	562810049	/nfs/dbraw/zinc/81/00/49/562810049.db2.gz	DVBFWKSDMBPLND-IIAITADPSA-N	0	0	529.550	-1.073	1	30		KAEFRN
CN(C)c1cc(NC(=O)C[NH3+])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-]	ZINC000101228841	562810029	/nfs/dbraw/zinc/81/00/29/562810029.db2.gz	DVBFWKSDMBPLND-DQNUIZSNSA-N	0	0	529.550	-1.073	1	30		KAEFRN
C[C@H]1c2ccc(NC(=O)C[NH3+])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	ZINC000101271482	562810131	/nfs/dbraw/zinc/81/01/31/562810131.db2.gz	FWWCMVRBXRDJBQ-WMZROWRDSA-N	0	0	516.507	-1.450	1	30		KAEFRN
C[C@H]1c2ccc(NC(=O)C[NH3+])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	ZINC000101271484	562810118	/nfs/dbraw/zinc/81/01/18/562810118.db2.gz	FWWCMVRBXRDJBQ-GBSTZXDWSA-N	0	0	516.507	-1.450	1	30		KAEFRN
C[C@H]1c2ccc(NC(=O)C[NH3+])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	ZINC000101271486	562810120	/nfs/dbraw/zinc/81/01/20/562810120.db2.gz	FWWCMVRBXRDJBQ-RRPNLJHKSA-N	0	0	516.507	-1.450	1	30		KAEFRN
C[C@H]1c2ccc(NC(=O)C[NH3+])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	ZINC000101271488	562810113	/nfs/dbraw/zinc/81/01/13/562810113.db2.gz	FWWCMVRBXRDJBQ-ZRQOHRKRSA-N	0	0	516.507	-1.450	1	30		KAEFRN
CCCCCCCN1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N2	ZINC000101489111	562810966	/nfs/dbraw/zinc/81/09/66/562810966.db2.gz	JNEZPOFKGHMQAC-XSLAGTTESA-N	0	0	538.650	-1.647	1	30	in-vivo	KAEFRN
N#Cc1ccc(C(=O)NCC(CNC(=O)c2ccc(C#N)cc2)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000103269521	562822776	/nfs/dbraw/zinc/82/27/76/562822776.db2.gz	CHLATGDPHPRVBT-QBSOXGLUSA-N	0	0	510.503	-1.225	1	30		KAEFRN
C[C@@H](NC(=O)[C@H](C)NC(=O)c1cc(NC(=O)c2cc(NC(=O)CNC(N)=[NH2+])cn2C)cn1C)C(=O)[O-]	ZINC000136407293	562831166	/nfs/dbraw/zinc/83/11/66/562831166.db2.gz	FSRWAUHFJXNOHT-WDEREUQCSA-N	0	0	503.520	-1.465	1	30		KAEFRN
C[C@@]12CC/C=C\C[C@@H](NC1=O)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N2Cc1ccccc1	ZINC000138355568	562831859	/nfs/dbraw/zinc/83/18/59/562831859.db2.gz	OEHORAXTCVJDDO-XNQWJDCHSA-N	0	0	612.688	-1.374	1	30		KAEFRN
NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O	ZINC000140544771	562833147	/nfs/dbraw/zinc/83/31/47/562833147.db2.gz	WNYJVAMZRBTOPE-QAETUUGQSA-N	0	0	578.652	-3.244	1	30		KAEFRN
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