smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])Nc1ccc(C[C@H](N)C(=O)NCC(=O)[C@H](CC(=O)[O-])c2ncc([N-]C(=O)C(F)(F)F)o2)cc1	ZINC000005580541	561697026	/nfs/dbraw/zinc/69/70/26/561697026.db2.gz	YDIZJLWUURRPFM-RYUDHWBXSA-N	-1	3	513.433	0.294	1	0		KCAFHM
NC(=[NH2+])Nc1ccc(C[C@@H](N)C(=O)NCC(=O)[C@H](CC(=O)[O-])c2ncc([N-]C(=O)C(F)(F)F)o2)cc1	ZINC000005580548	561697087	/nfs/dbraw/zinc/69/70/87/561697087.db2.gz	YDIZJLWUURRPFM-NWDGAFQWSA-N	-1	3	513.433	0.294	1	0		KCAFHM
NC(=[NH2+])c1ccc(CC(=O)C(=O)[O-])c(OC[C@@H](CC(=O)[O-])NC(=O)C2CCN(c3ccncc3)CC2)c1	ZINC000013518276	561716889	/nfs/dbraw/zinc/71/68/89/561716889.db2.gz	BXHBWDXLNJGOCW-GOSISDBHSA-N	-1	3	511.535	0.817	1	0		KCAFHM
CC(C)(C)[C@H](NCCc1c[nH]cn1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000013745681	561726705	/nfs/dbraw/zinc/72/67/05/561726705.db2.gz	YEEXWMGDSDJZCX-JAXLGGSGSA-N	-1	3	512.611	0.745	1	0		KCAFHM
Cc1nc(C)c(S(=O)(=O)[N-][C@@H](CNC(=O)C[C@@H]2CC(c3ccc(C(N)=[NH2+])cc3)=NO2)C(=O)[O-])s1	ZINC000013796486	561730108	/nfs/dbraw/zinc/73/01/08/561730108.db2.gz	WMTTZBJNTXTRLV-HOCLYGCPSA-N	-1	3	508.582	0.475	1	0		KCAFHM
Cc1nc(C)c(S(=O)(=O)[N-][C@@H](CNC(=O)C[C@H]2CC(c3ccc(C(N)=[NH2+])cc3)=NO2)C(=O)[O-])s1	ZINC000013796489	561730104	/nfs/dbraw/zinc/73/01/04/561730104.db2.gz	WMTTZBJNTXTRLV-ZBFHGGJFSA-N	-1	3	508.582	0.475	1	0		KCAFHM
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3cc(F)c(=O)[n-]c3=O)O[C@@H]12	ZINC000013829649	561733176	/nfs/dbraw/zinc/73/31/76/561733176.db2.gz	WBYDAQJXIXWHPX-QQXKLLMISA-N	-1	3	504.515	0.983	1	0		KCAFHM
Cc1noc(C)c1S(=O)(=O)[N-][C@@H](CCC(=O)N1CCC2(CC1)C(=O)N(c1ccc(C(N)=[NH2+])cc1)C(=O)N2C)C(=O)[O-]	ZINC000026173141	561770392	/nfs/dbraw/zinc/77/03/92/561770392.db2.gz	ZQUWZIRXWNVFRR-SFHVURJKSA-N	-1	3	589.631	0.547	1	0		KCAFHM
CC(C)[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])C(C)C	ZINC000026641198	561806666	/nfs/dbraw/zinc/80/66/66/561806666.db2.gz	VQPHAHIYJVFYEV-SNQOQQGOSA-N	-1	3	659.785	0.367	1	0		KCAFHM
CS(=O)(=O)[N-]c1ccc(C(=O)N2CCN(CCOc3ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc3)CC2)cc1	ZINC000026675325	561813856	/nfs/dbraw/zinc/81/38/56/561813856.db2.gz	BQPSTEXREGDTFH-UHFFFAOYSA-N	-1	3	574.703	0.621	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)CCCNC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026990808	561832514	/nfs/dbraw/zinc/83/25/14/561832514.db2.gz	JHBLQYOISAVNCO-RLJRYAMCSA-N	-1	3	575.707	0.906	1	0		KCAFHM
CCCC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N	ZINC000027182497	561842042	/nfs/dbraw/zinc/84/20/42/561842042.db2.gz	OGFFQKVUKZRKOO-NARHFVKUSA-N	-1	3	663.776	0.732	1	0		KCAFHM
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)C(=O)[O-]	ZINC000027183337	561842190	/nfs/dbraw/zinc/84/21/90/561842190.db2.gz	MLUMSZGAWGBYFW-TUFLPTIASA-N	-1	3	532.667	0.470	1	0		KCAFHM
CCCC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N	ZINC000027194320	561844086	/nfs/dbraw/zinc/84/40/86/561844086.db2.gz	OGFFQKVUKZRKOO-BNXKOEPGSA-N	-1	3	663.776	0.732	1	0		KCAFHM
COC(=O)N1C[C@@]2(CC(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)[O-])=NO2)C[C@H]1CNc1ncc[nH]1	ZINC000027299613	561848781	/nfs/dbraw/zinc/84/87/81/561848781.db2.gz	UWPKDZSNCCHXJT-KMEZTADASA-N	-1	3	591.647	0.651	1	0		KCAFHM
N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000027423494	561858106	/nfs/dbraw/zinc/85/81/06/561858106.db2.gz	ZEXZJSKPJBDGIE-MCEBTLFFSA-N	-1	3	708.776	0.850	1	0		KCAFHM
N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000027423494	561858104	/nfs/dbraw/zinc/85/81/04/561858104.db2.gz	ZEXZJSKPJBDGIE-MCEBTLFFSA-N	-1	3	708.776	0.850	1	0		KCAFHM
Cc1noc(C)c1S(=O)(=O)[N-][C@@H](CNC(=O)C[C@@H]1C[C@H](c2ccc(C(N)=[NH2+])cc2)N(C)O1)C(=O)[O-]	ZINC000027642250	561875473	/nfs/dbraw/zinc/87/54/73/561875473.db2.gz	LAOSDJNSNVVIBF-YESZJQIVSA-N	-1	3	508.557	0.190	1	0		KCAFHM
O=C(CCCCCCC(=O)Nc1cccc2c1CNC2=O)NC[C@H]1O[C@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O	ZINC000027888789	561889741	/nfs/dbraw/zinc/88/97/41/561889741.db2.gz	IARANXOAVGEKND-IZNSETQVSA-N	-1	3	553.576	0.078	1	0		KCAFHM
NC(=[NH2+])NCCCC[C@@H]1CC(C(=O)NC[C@H]([N-]S(=O)(=O)c2ccc(-c3ccccn3)s2)C(=O)[O-])=NO1	ZINC000028017361	561897726	/nfs/dbraw/zinc/89/77/26/561897726.db2.gz	QHZZNHXIERCNBM-CJNGLKHVSA-N	-1	3	537.624	0.456	1	0		KCAFHM
NC(=[NH2+])NCCCC[C@H]1CC(C(=O)NC[C@H]([N-]S(=O)(=O)c2ccc(-c3ccccn3)s2)C(=O)[O-])=NO1	ZINC000028017366	561897735	/nfs/dbraw/zinc/89/77/35/561897735.db2.gz	QHZZNHXIERCNBM-BBRMVZONSA-N	-1	3	537.624	0.456	1	0		KCAFHM
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C[C@@H]4[NH+]=C(N)N=C4[O-])cc3)CC2)ccc1[O-]	ZINC000028022397	561898704	/nfs/dbraw/zinc/89/87/04/561898704.db2.gz	KYRYOXUPNCHZBS-UNMCSNQZSA-N	-1	3	516.624	0.411	1	0		KCAFHM
CS(=O)(=O)[N-]c1cc([C@H](O)C[NH2+]C2CCN(c3ccc(C[C@@H]4[NH+]=C(N)N=C4[O-])cc3)CC2)ccc1[O-]	ZINC000028022402	561898731	/nfs/dbraw/zinc/89/87/31/561898731.db2.gz	KYRYOXUPNCHZBS-RBBKRZOGSA-N	-1	3	516.624	0.411	1	0		KCAFHM
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C[C@H]4[NH+]=C(N)N=C4[O-])cc3)CC2)ccc1[O-]	ZINC000028022407	561898719	/nfs/dbraw/zinc/89/87/19/561898719.db2.gz	KYRYOXUPNCHZBS-IRLDBZIGSA-N	-1	3	516.624	0.411	1	0		KCAFHM
CS(=O)(=O)[N-]c1cc([C@H](O)C[NH2+]C2CCN(c3ccc(C[C@H]4[NH+]=C(N)N=C4[O-])cc3)CC2)ccc1[O-]	ZINC000028022412	561898695	/nfs/dbraw/zinc/89/86/95/561898695.db2.gz	KYRYOXUPNCHZBS-IFMALSPDSA-N	-1	3	516.624	0.411	1	0		KCAFHM
Cc1ccc([N-]S(=O)(=O)Cc2cccc3c2OCCO3)c(=O)n1CC(=O)NCc1cnc(N)nc1C	ZINC000028226201	561908080	/nfs/dbraw/zinc/90/80/80/561908080.db2.gz	KVEVKZQFTWGBHK-UHFFFAOYSA-N	-1	3	514.564	0.867	1	0		KCAFHM
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(=O)[O-])C(N)=O	ZINC000028263780	561912474	/nfs/dbraw/zinc/91/24/74/561912474.db2.gz	QUPMCECAIWKMMD-ZIUUJSQJSA-N	-1	3	741.912	0.004	1	0		KCAFHM
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028389062	561921766	/nfs/dbraw/zinc/92/17/66/561921766.db2.gz	XETLAQRJXHDSSN-RSYUGDCRSA-N	-1	3	561.680	0.514	1	0		KCAFHM
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028390814	561922181	/nfs/dbraw/zinc/92/21/81/561922181.db2.gz	INUXSYXLUBCXCZ-RSYUGDCRSA-N	-1	3	561.680	0.658	1	0		KCAFHM
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028395179	561922917	/nfs/dbraw/zinc/92/29/17/561922917.db2.gz	YLUXLAOTIFVCAD-ZGTHKHSNSA-N	-1	3	583.686	0.567	1	0		KCAFHM
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N(C)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028395186	561922880	/nfs/dbraw/zinc/92/28/80/561922880.db2.gz	YLUXLAOTIFVCAD-PJWYYVJPSA-N	-1	3	583.686	0.567	1	0		KCAFHM
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028395192	561922967	/nfs/dbraw/zinc/92/29/67/561922967.db2.gz	WQGLEZZZQQRBMU-USCZGEFHSA-N	-1	3	581.670	0.321	1	0		KCAFHM
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028395198	561922928	/nfs/dbraw/zinc/92/29/28/561922928.db2.gz	WQGLEZZZQQRBMU-WCJQXVFBSA-N	-1	3	581.670	0.321	1	0		KCAFHM
C[C@H](N)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028395849	561922988	/nfs/dbraw/zinc/92/29/88/561922988.db2.gz	SCZPEDYEYFJKDQ-IMNFJDCFSA-N	-1	3	581.670	0.465	1	0		KCAFHM
C[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])N(C)C(=O)[C@H](C)N	ZINC000028395854	561923019	/nfs/dbraw/zinc/92/30/19/561923019.db2.gz	UFHIKTRMHAPMOV-PJWYYVJPSA-N	-1	3	581.670	0.417	1	0		KCAFHM
C[C@H](N)C(=O)N(C)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028395860	561923034	/nfs/dbraw/zinc/92/30/34/561923034.db2.gz	UFHIKTRMHAPMOV-ZGTHKHSNSA-N	-1	3	581.670	0.417	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028397652	561923306	/nfs/dbraw/zinc/92/33/06/561923306.db2.gz	AGTIHTAWASFGDZ-XYNXPQAZSA-N	-1	3	561.680	0.514	1	0		KCAFHM
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028397657	561923243	/nfs/dbraw/zinc/92/32/43/561923243.db2.gz	OOJIOXGPSPTSSC-UXXDJHJKSA-N	-1	3	611.696	0.416	1	0		KCAFHM
C[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028398089	561923397	/nfs/dbraw/zinc/92/33/97/561923397.db2.gz	UOOUZFYQYISYMV-HYUJZPPJSA-N	-1	3	567.643	0.075	1	0		KCAFHM
CC(C)[C@@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028456407	561923872	/nfs/dbraw/zinc/92/38/72/561923872.db2.gz	ZXLLCXLNSMTQMA-DAZBKPSJSA-N	-1	3	595.697	0.711	1	0		KCAFHM
C[C@@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028457449	581095677	/nfs/dbraw/zinc/09/56/77/581095677.db2.gz	UOOUZFYQYISYMV-ROQPKGOMSA-N	-1	3	567.643	0.075	1	0		KCAFHM
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028458545	561924500	/nfs/dbraw/zinc/92/45/00/561924500.db2.gz	OOVYXTRSFOFXHU-IMNFJDCFSA-N	-1	3	583.686	0.614	1	0		KCAFHM
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028458606	561924526	/nfs/dbraw/zinc/92/45/26/561924526.db2.gz	ZXLLCXLNSMTQMA-YPOOPGCJSA-N	-1	3	595.697	0.711	1	0		KCAFHM
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028458814	561924665	/nfs/dbraw/zinc/92/46/65/561924665.db2.gz	HFSQVQABGGNWIV-KLDBBTDTSA-N	-1	3	569.659	0.178	1	0		KCAFHM
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)[O-]	ZINC000028459549	561924776	/nfs/dbraw/zinc/92/47/76/561924776.db2.gz	WVXVEIUCVHQPLR-ZONLJJFTSA-N	-1	3	531.654	0.418	1	0		KCAFHM
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])c1ccccc1	ZINC000028459917	561924934	/nfs/dbraw/zinc/92/49/34/561924934.db2.gz	YQHJGKKFSULFMC-WCJQXVFBSA-N	-1	3	581.670	0.841	1	0		KCAFHM
CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000028655663	561946694	/nfs/dbraw/zinc/94/66/94/561946694.db2.gz	RIIBVCSWTHLBMB-YFNVTMOMSA-N	-1	3	600.758	0.080	1	0		KCAFHM
NCc1ccc(Cl)cc1CNC(=O)CNC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccc(CC(=O)[O-])cc1	ZINC000028706145	561949459	/nfs/dbraw/zinc/94/94/59/561949459.db2.gz	VZKGCPIPMOIXSZ-RUZDIDTESA-N	-1	3	618.112	0.913	1	0		KCAFHM
NCc1ccc(Cl)cc1CNC(=O)CNC(=O)[C@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccc(CC(=O)[O-])cc1	ZINC000028706148	561949485	/nfs/dbraw/zinc/94/94/85/561949485.db2.gz	VZKGCPIPMOIXSZ-VWLOTQADSA-N	-1	3	618.112	0.913	1	0		KCAFHM
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)CC(=O)[O-]	ZINC000028706278	561949533	/nfs/dbraw/zinc/94/95/33/561949533.db2.gz	YSRABQDJFOSUMJ-RTWAWAEBSA-N	-1	3	568.052	0.045	1	0		KCAFHM
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1cccc[n+]1[O-])NCC(=O)[O-]	ZINC000028706293	561949571	/nfs/dbraw/zinc/94/95/71/561949571.db2.gz	JCHJGPGQBMUBTD-RTWAWAEBSA-N	-1	3	503.987	0.715	1	0		KCAFHM
CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-])C(C)C)C(C)C	ZINC000028711173	561951813	/nfs/dbraw/zinc/95/18/13/561951813.db2.gz	NBYZXJOPFNNTSO-QOJCPNLVSA-N	-1	3	731.892	0.160	1	0		KCAFHM
CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O	ZINC000028711175	561951802	/nfs/dbraw/zinc/95/18/02/561951802.db2.gz	PNOIHZCNZKBLLY-YQEJDYIASA-N	-1	3	664.760	0.553	1	0		KCAFHM
CCNC(=O)C[N-]C(=O)C(F)(F)C(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O	ZINC000028757854	561956919	/nfs/dbraw/zinc/95/69/19/561956919.db2.gz	VVVQOYXKOOPULV-OAQYLSRUSA-N	-1	3	568.581	0.985	1	0		KCAFHM
CCNC(=O)C[N-]C(=O)C(F)(F)C(=O)[C@H](Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O	ZINC000028757856	561956923	/nfs/dbraw/zinc/95/69/23/561956923.db2.gz	VVVQOYXKOOPULV-NRFANRHFSA-N	-1	3	568.581	0.985	1	0		KCAFHM
Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)N[C@@H](Cc2ccccc2)C(=O)C(F)(F)C(=O)[N-]CC(N)=O)c1	ZINC000028758031	561957152	/nfs/dbraw/zinc/95/71/52/561957152.db2.gz	DGAWUNPWOXJNAH-IBGZPJMESA-N	-1	3	540.527	0.334	1	0		KCAFHM
Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)N[C@H](Cc2ccccc2)C(=O)C(F)(F)C(=O)[N-]CC(N)=O)c1	ZINC000028758033	561957134	/nfs/dbraw/zinc/95/71/34/561957134.db2.gz	DGAWUNPWOXJNAH-LJQANCHMSA-N	-1	3	540.527	0.334	1	0		KCAFHM
CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CCN(CCO)CC3)cc3c1OCC3)[n-]c2=O	ZINC000028895689	561978966	/nfs/dbraw/zinc/97/89/66/561978966.db2.gz	JRKLJKFMQSGCSU-UHFFFAOYSA-N	-1	3	502.597	0.510	1	0		KCAFHM
CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CCN(CCO)CC3)cc3c1OCCC3)[n-]c2=O	ZINC000028895700	561978961	/nfs/dbraw/zinc/97/89/61/561978961.db2.gz	KVDPZFLGWJTFOO-UHFFFAOYSA-N	-1	3	516.624	0.900	1	0		KCAFHM
CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CCN(CCO)CC3)cc3c1OCO3)[n-]c2=O	ZINC000028895705	561978983	/nfs/dbraw/zinc/97/89/83/561978983.db2.gz	JAUHAQOSBHYNOB-UHFFFAOYSA-N	-1	3	504.569	0.303	1	0		KCAFHM
CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CCN(CCO)CC3)cc3c1OCCO3)[n-]c2=O	ZINC000028895710	561979024	/nfs/dbraw/zinc/97/90/24/561979024.db2.gz	STKUOZNTQPNOGK-UHFFFAOYSA-N	-1	3	518.596	0.346	1	0		KCAFHM
O=C1[N-]C(=O)c2c1c1c(c3[nH]c4ccc(-c5csc(CN[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)n5)cc4c32)CCC1	ZINC000028897368	561979261	/nfs/dbraw/zinc/97/92/61/561979261.db2.gz	IVLGPCILSBEGDK-NNVRQRGQSA-N	-1	3	550.593	0.706	1	0		KCAFHM
O=C1[N-]C(=O)c2c1c1c(c3[nH]c4ccc(-c5csc(CN[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)n5)cc4c32)CCC1	ZINC000028897373	561979256	/nfs/dbraw/zinc/97/92/56/561979256.db2.gz	IVLGPCILSBEGDK-KSJGEOEYSA-N	-1	3	550.593	0.706	1	0		KCAFHM
NC(=O)[C@H]1CCS[C@@H]2C[C@]3(CCCN3C(=O)c3nc(NC(=O)COc4ccc(Cl)cc4)n[n-]3)C(=O)N21	ZINC000029134755	562004201	/nfs/dbraw/zinc/00/42/01/562004201.db2.gz	KBOCGSHLUJBKCF-VKIFBMEASA-N	-1	3	533.998	1.000	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000029399762	562019517	/nfs/dbraw/zinc/01/95/17/562019517.db2.gz	NNURVGMTUXZNGM-JGSJVDHVSA-N	-1	3	670.764	0.419	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000029399773	562019453	/nfs/dbraw/zinc/01/94/53/562019453.db2.gz	AOFIIRBNRCTWMC-QSFSQKMHSA-N	-1	3	656.737	0.028	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029400210	562019554	/nfs/dbraw/zinc/01/95/54/562019554.db2.gz	CTTBEJMRCQBNLM-BQSWGBOTSA-N	-1	3	577.679	0.827	1	0		KCAFHM
CC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])[C@@H](C)CC)C(=O)[O-]	ZINC000029400216	562019562	/nfs/dbraw/zinc/01/95/62/562019562.db2.gz	CTTBEJMRCQBNLM-XNQPPGSRSA-N	-1	3	577.679	0.827	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)NCCCC(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029401460	562019751	/nfs/dbraw/zinc/01/97/51/562019751.db2.gz	HWIYZIYQEBEFKX-ZPDADZDASA-N	-1	3	565.668	0.732	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029401831	562019912	/nfs/dbraw/zinc/01/99/12/562019912.db2.gz	QAYOWCIADNTJRC-BTAJCFKJSA-N	-1	3	565.668	0.730	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@H](C(=O)N[C@@H](CC)C(=O)[O-])C(C)C	ZINC000029401848	562019869	/nfs/dbraw/zinc/01/98/69/562019869.db2.gz	JSAIBUXBCSNYBU-GMUQOAAYSA-N	-1	3	579.695	0.976	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029404292	562020276	/nfs/dbraw/zinc/02/02/76/562020276.db2.gz	MKAHNNBEFVQWJB-UWMFPGJHSA-N	-1	3	617.704	0.286	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029404573	562020419	/nfs/dbraw/zinc/02/04/19/562020419.db2.gz	NMYKDGQBXWEPIN-QNVNORHNSA-N	-1	3	551.641	0.340	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029405219	562020594	/nfs/dbraw/zinc/02/05/94/562020594.db2.gz	ZYPIJXBJDPJPEO-QNVNORHNSA-N	-1	3	551.641	0.340	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O	ZINC000029405691	562020560	/nfs/dbraw/zinc/02/05/60/562020560.db2.gz	XWCSIGQZHJLAFA-ZFBDNBDMSA-N	-1	3	643.738	0.534	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(C)C)C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029406019	562020701	/nfs/dbraw/zinc/02/07/01/562020701.db2.gz	UWSRIBNTOBWNKC-GMUQOAAYSA-N	-1	3	579.695	0.976	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000029406314	562020638	/nfs/dbraw/zinc/02/06/38/562020638.db2.gz	YEPVKQKINOHPFV-DQMQTHDISA-N	-1	3	629.711	0.145	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029407358	562020910	/nfs/dbraw/zinc/02/09/10/562020910.db2.gz	BMKUKSXDVWGTDK-BQSWGBOTSA-N	-1	3	577.679	0.827	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	ZINC000029407525	562020906	/nfs/dbraw/zinc/02/09/06/562020906.db2.gz	MHWKVPDWVONOAC-NPZLAWLJSA-N	-1	3	599.685	0.784	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@@H]1CSCN1C(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029408022	562021062	/nfs/dbraw/zinc/02/10/62/562021062.db2.gz	DIYAJKVRYNUFBW-BTAJCFKJSA-N	-1	3	595.719	0.737	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@H](C)C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029408193	562021054	/nfs/dbraw/zinc/02/10/54/562021054.db2.gz	NMYKDGQBXWEPIN-FNNXOSRLSA-N	-1	3	551.641	0.340	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029408479	562021279	/nfs/dbraw/zinc/02/12/79/562021279.db2.gz	MBMLUVYLZDOAIG-UWMFPGJHSA-N	-1	3	617.704	0.286	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000029469208	562025176	/nfs/dbraw/zinc/02/51/76/562025176.db2.gz	RVVXIJWHRYASFG-ASHRYJKQSA-N	-1	3	575.707	0.904	1	0		KCAFHM
CCOC(=O)C[P@@](=O)(OC)OC[C@H]1O[C@@H](n2cc(I)c(=O)[n-]c2=O)C[C@@H]1O	ZINC000029483165	562027753	/nfs/dbraw/zinc/02/77/53/562027753.db2.gz	KUCSIDGYUDXJEL-RDJIMAIKSA-N	-1	3	518.197	0.209	1	0		KCAFHM
CCOC(=O)C[P@](=O)(OC)OC[C@H]1O[C@@H](n2cc(I)c(=O)[n-]c2=O)C[C@@H]1O	ZINC000029483168	562027767	/nfs/dbraw/zinc/02/77/67/562027767.db2.gz	KUCSIDGYUDXJEL-NCTYLAGZSA-N	-1	3	518.197	0.209	1	0		KCAFHM
CCOC(=O)[P@@](=O)(OC)OC[C@H]1O[C@@H](n2cc(I)c(=O)[n-]c2=O)C[C@@H]1O	ZINC000029484500	562027975	/nfs/dbraw/zinc/02/79/75/562027975.db2.gz	PRQBMVNSXHMPPW-KRUQQHDUSA-N	-1	3	504.170	0.802	1	0		KCAFHM
CCOC(=O)[P@](=O)(OC)OC[C@H]1O[C@@H](n2cc(I)c(=O)[n-]c2=O)C[C@@H]1O	ZINC000029484503	562027984	/nfs/dbraw/zinc/02/79/84/562027984.db2.gz	PRQBMVNSXHMPPW-ZSVBHYBESA-N	-1	3	504.170	0.802	1	0		KCAFHM
COc1cc(-c2cc([O-])c3c(=O)c(OC)c(OC)cc-3o2)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000040918877	562084369	/nfs/dbraw/zinc/08/43/69/562084369.db2.gz	DESCMBTYIJAXJU-NZXWXYQFSA-N	-1	3	506.460	0.370	1	0		KCAFHM
COc1cc(-c2cc([O-])c3c(=O)c(OC)c(OC)cc-3o2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000040918878	562084380	/nfs/dbraw/zinc/08/43/80/562084380.db2.gz	DESCMBTYIJAXJU-TVRGYRPLSA-N	-1	3	506.460	0.370	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)CCNC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000043692922	562650789	/nfs/dbraw/zinc/65/07/89/562650789.db2.gz	ZYBSJHLETQFKGN-BCSOYYNPSA-N	-1	3	551.641	0.342	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)NCCC(=O)N[C@@H](CC)C(=O)[O-]	ZINC000044118624	562652353	/nfs/dbraw/zinc/65/23/53/562652353.db2.gz	MTASVLOFJYUNTQ-BCSOYYNPSA-N	-1	3	551.641	0.342	1	0		KCAFHM
CC(C)CCn1nc(N2CCOCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)c1=O	ZINC000044431397	562657828	/nfs/dbraw/zinc/65/78/28/562657828.db2.gz	CSQSOLBGPHWFDY-UHFFFAOYSA-N	-1	3	540.624	0.764	1	0		KCAFHM
O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1coc(-c2ccccc2)n1	ZINC000049033163	562663400	/nfs/dbraw/zinc/66/34/00/562663400.db2.gz	GCEFBSBBWQYXRH-ROUUACIJSA-N	-1	3	520.506	0.057	1	0		KCAFHM
O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1coc(-c2ccccc2)n1	ZINC000049033163	562663399	/nfs/dbraw/zinc/66/33/99/562663399.db2.gz	GCEFBSBBWQYXRH-ROUUACIJSA-N	-1	3	520.506	0.057	1	0		KCAFHM
O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)c1coc(-c2ccccc2)n1	ZINC000049089304	562664398	/nfs/dbraw/zinc/66/43/98/562664398.db2.gz	RIDUIZIIPBNKRX-ROUUACIJSA-N	-1	3	520.506	0.057	1	0		KCAFHM
O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)c1coc(-c2ccccc2)n1	ZINC000049089304	562664397	/nfs/dbraw/zinc/66/43/97/562664397.db2.gz	RIDUIZIIPBNKRX-ROUUACIJSA-N	-1	3	520.506	0.057	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)C(=O)[O-]	ZINC000049694418	562669304	/nfs/dbraw/zinc/66/93/04/562669304.db2.gz	GNLMVORRPLCVRP-GSOWEQMBSA-N	-1	3	686.832	0.203	1	0		KCAFHM
O=C(CCCCCCC(=O)Nc1cccc2c1CNC2=O)NC[C@H]1O[C@@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O	ZINC000049771846	562678416	/nfs/dbraw/zinc/67/84/16/562678416.db2.gz	IARANXOAVGEKND-RZJPEOLTSA-N	-1	3	553.576	0.078	1	0		KCAFHM
CCN[C@H](O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)[C@H](O)[C@@H]1O	ZINC000049771861	562678472	/nfs/dbraw/zinc/67/84/72/562678472.db2.gz	VVZNAPTWUAYRHJ-PEVTXAFISA-N	-1	3	589.591	0.115	1	0		KCAFHM
CCN[C@@H](O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)[C@H](O)[C@@H]1O	ZINC000049771862	562678475	/nfs/dbraw/zinc/67/84/75/562678475.db2.gz	VVZNAPTWUAYRHJ-DBQOQBPJSA-N	-1	3	589.591	0.115	1	0		KCAFHM
C[C@H](Cc1ccc([O-])c(I)c1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049793161	562684607	/nfs/dbraw/zinc/68/46/07/562684607.db2.gz	UYWJRWJYHIMDES-DQXDPGMCSA-N	-1	3	527.319	0.791	1	0		KCAFHM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cnc[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nn[n-]n2)c1	ZINC000049793783	562685185	/nfs/dbraw/zinc/68/51/85/562685185.db2.gz	RFDNVVJBQUZHDH-ZWWPDORQSA-N	-1	3	730.831	0.046	1	0		KCAFHM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cnc[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nnn[n-]2)c1	ZINC000049793783	562685184	/nfs/dbraw/zinc/68/51/84/562685184.db2.gz	RFDNVVJBQUZHDH-ZWWPDORQSA-N	-1	3	730.831	0.046	1	0		KCAFHM
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)[O-]	ZINC000049841519	562688442	/nfs/dbraw/zinc/68/84/42/562688442.db2.gz	CWOIIRRASFTQMW-RSYUGDCRSA-N	-1	3	656.876	0.230	1	0		KCAFHM
COc1ccc(-c2cc([O-])c3c(=O)c(OC)c(O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc-3o2)cc1	ZINC000049888671	562691383	/nfs/dbraw/zinc/69/13/83/562691383.db2.gz	FHBWUJAADRENKL-SDPBRJMTSA-N	-1	3	518.471	0.932	1	0		KCAFHM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(N)=O)c1	ZINC000049938028	562695033	/nfs/dbraw/zinc/69/50/33/562695033.db2.gz	WHAVKRSOCCIGCT-WZFFGLSISA-N	-1	3	654.765	0.676	1	0		KCAFHM
COc1cc(OC)c(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(=O)c-3c2[O-])cc1OC	ZINC000059729136	562702212	/nfs/dbraw/zinc/70/22/12/562702212.db2.gz	AMUAOTIJXYEFIP-VIUVDTKASA-N	-1	3	536.486	0.379	1	0	biogenic,in-vitro	KCAFHM
COc1ccc(-c2cc(=O)c3c([O-])c(OC)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3o2)cc1	ZINC000059762199	560082298	/nfs/dbraw/zinc/08/22/98/560082298.db2.gz	HAQVXLCFBZPLIA-HPCJZBTHSA-N	-1	3	506.460	0.370	1	0	biogenic,in-vitro	KCAFHM
COc1ccc(-c2cc([O-])c3c(=O)c(OC)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c-3o2)cc1	ZINC000059762199	560082296	/nfs/dbraw/zinc/08/22/96/560082296.db2.gz	HAQVXLCFBZPLIA-HPCJZBTHSA-N	-1	3	506.460	0.370	1	0	biogenic,in-vitro	KCAFHM
COc1cc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O)cc3O2)ccc1O	ZINC000059777292	291667662	/nfs/dbraw/zinc/66/76/62/291667662.db2.gz	GPCKIXOOCSOBEC-XAFDCTGCSA-N	-1	3	506.460	0.562	1	0	biogenic,in-vitro	KCAFHM
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000060050446	562702510	/nfs/dbraw/zinc/70/25/10/562702510.db2.gz	FGQVFEKPNYGHEX-VUBDRERZSA-N	-1	3	575.711	0.408	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000064446909	562705318	/nfs/dbraw/zinc/70/53/18/562705318.db2.gz	FJPCLEAXXQFJFD-KTHKBMNISA-N	-1	3	611.744	0.754	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000064446909	562705317	/nfs/dbraw/zinc/70/53/17/562705317.db2.gz	FJPCLEAXXQFJFD-KTHKBMNISA-N	-1	3	611.744	0.754	1	0		KCAFHM
COc1cc2oc(-c3ccc(O)cc3)cc([O-])c-2c(=O)c1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000064512581	562706281	/nfs/dbraw/zinc/70/62/81/562706281.db2.gz	JIFPVGMUAPCSFJ-NZXWXYQFSA-N	-1	3	504.444	0.629	1	0		KCAFHM
C[C@H](NC(=O)CN(CCNC(=O)[C@@H](N)Cc1ccccc1)C(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000064527456	562706945	/nfs/dbraw/zinc/70/69/45/562706945.db2.gz	CLQCJVLBXRPUKP-IPJJNNNSSA-N	-1	3	541.605	0.405	1	0		KCAFHM
O=C(NCc1ccc(F)cc1)c1nc2c(N3CCCS3(=O)=O)cc(N3CCNCC3)cn2c(=O)c1[O-]	ZINC000064541180	562707816	/nfs/dbraw/zinc/70/78/16/562707816.db2.gz	SCSIVVQNVYXHKX-UHFFFAOYSA-N	-1	3	516.555	0.419	1	0		KCAFHM
O=C([O-])[C@@]1(OCc2ccccc2)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNCc2ccc(-c3ccc(O)cc3)cc2)O1	ZINC000066098076	562710892	/nfs/dbraw/zinc/71/08/92/562710892.db2.gz	LDXQYWBEDCMZJH-YVJYRJHXSA-N	-1	3	596.633	0.495	1	0		KCAFHM
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NCCc1ccc2ccccc2c1)[C@@H](C)O)C(=O)[O-]	ZINC000066114028	562712263	/nfs/dbraw/zinc/71/22/63/562712263.db2.gz	QRCFCQUGTHASOJ-NGAGVGIASA-N	-1	3	514.623	0.956	1	0		KCAFHM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CN)C(C)C)C(=O)NC[C@@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000066259293	562715210	/nfs/dbraw/zinc/71/52/10/562715210.db2.gz	XKAJTRPLJNKTDZ-GMKFGHRTSA-N	-1	3	626.755	0.761	1	0		KCAFHM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CN)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000066259294	562715193	/nfs/dbraw/zinc/71/51/93/562715193.db2.gz	XKAJTRPLJNKTDZ-PXSDZQOHSA-N	-1	3	626.755	0.761	1	0		KCAFHM
COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OC)c(O)c4)cc([O-])c-3c(=O)c2OC)[C@H](O)[C@H](O)[C@@H]1O	ZINC000070450969	560049040	/nfs/dbraw/zinc/04/90/40/560049040.db2.gz	CGRKOHJHBPHFIQ-FFVWILKPSA-N	-1	3	520.443	0.248	1	0	biogenic,in-vitro	KCAFHM
COc1cc([O-])c2c(c1Br)C(=O)OCC(=O)NCC(=O)N[C@H](c1nc(CN)no1)CSC2	ZINC000071280909	562716615	/nfs/dbraw/zinc/71/66/15/562716615.db2.gz	BJZSEUJLBAUEHQ-VIFPVBQESA-N	-1	3	530.357	0.382	1	0		KCAFHM
O=C([O-])[C@H](CNC(=O)c1ccc(N2CCC(NC3=[NH+]CCCN3)CC2)c(F)c1)NS(=O)(=O)c1ccc([O-])cc1	ZINC000071281384	562716634	/nfs/dbraw/zinc/71/66/34/562716634.db2.gz	NIAUTJLMLQTPHC-NRFANRHFSA-N	-1	3	562.624	0.601	1	0		KCAFHM
COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3cc(O)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1[O-]	ZINC000071281447	562716640	/nfs/dbraw/zinc/71/66/40/562716640.db2.gz	JWKGAUAMNHWOKC-PUIBNRJISA-N	-1	3	512.464	0.176	1	0	in-vitro	KCAFHM
N[C@H]1CC/C=C\CN[C@H](C(=O)NCc2ccccc2CC(=O)[O-])NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O	ZINC000071294290	562716876	/nfs/dbraw/zinc/71/68/76/562716876.db2.gz	DRAZQOHJCNVBRX-FJKSRIDYSA-N	-1	3	537.617	0.462	1	0		KCAFHM
O=C([O-])[C@H](CNC(=O)c1ccc(N2CCC(NC3=[NH+]CCCN3)CC2)c(O)c1)NS(=O)(=O)c1ccc([O-])cc1	ZINC000071294461	562716956	/nfs/dbraw/zinc/71/69/56/562716956.db2.gz	PCSAMHIZFOPKDJ-FQEVSTJZSA-N	-1	3	560.633	0.167	1	0		KCAFHM
Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N([O-])C=O)CCN(S(C)(=O)=O)CC2)CC1	ZINC000071295186	562717141	/nfs/dbraw/zinc/71/71/41/562717141.db2.gz	OGDMRINQXHOSNB-UHFFFAOYSA-N	-1	3	506.647	0.908	1	0		KCAFHM
O=C([O-])[C@H](CNC(=O)c1ccc(N2CCC[C@H](NC3=[NH+]CCCN3)C2)cc1)[N-]S(=O)(=O)c1cccs1	ZINC000071295921	562717342	/nfs/dbraw/zinc/71/73/42/562717342.db2.gz	HHUNTZLKFUBXAE-HKUYNNGSSA-N	-1	3	534.664	0.817	1	0		KCAFHM
COc1cc(C(=O)OC[C@H]2O[C@H]3c4c([O-])c(OC)c(O)cc4C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)cc(OC)c1OC	ZINC000072176612	562731637	/nfs/dbraw/zinc/73/16/37/562731637.db2.gz	NLPHRTIWNGUAQU-QLILKPROSA-N	-1	3	522.459	0.690	1	0		KCAFHM
NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)Cc2ccccc2)cc1	ZINC000072178029	562731960	/nfs/dbraw/zinc/73/19/60/562731960.db2.gz	XPWOFOOTIJPQSH-UXHICEINSA-N	-1	3	515.592	0.541	1	0		KCAFHM
CC(C)CNC(=O)[C@@H](N)Cc1ccc(O[P@](=O)([O-])CO[C@H](CO)Cn2cnc3c2ncnc3N)cc1	ZINC000073197720	562735433	/nfs/dbraw/zinc/73/54/33/562735433.db2.gz	NRYVIEBFUSWPHH-ROUUACIJSA-N	-1	3	521.515	0.650	1	0		KCAFHM
NC(=[NH2+])Nc1ccc(C[C@H](N)C(=O)NCC(=O)[C@@H](CC(=O)[O-])c2ncc([N-]C(=O)C(F)(F)F)o2)cc1	ZINC000073402650	562738606	/nfs/dbraw/zinc/73/86/06/562738606.db2.gz	YDIZJLWUURRPFM-NEPJUHHUSA-N	-1	3	513.433	0.294	1	0		KCAFHM
NC(=[NH2+])Nc1ccc(C[C@@H](N)C(=O)NCC(=O)[C@@H](CC(=O)[O-])c2ncc([N-]C(=O)C(F)(F)F)o2)cc1	ZINC000073402654	562738627	/nfs/dbraw/zinc/73/86/27/562738627.db2.gz	YDIZJLWUURRPFM-VXGBXAGGSA-N	-1	3	513.433	0.294	1	0		KCAFHM
CSCC[C@@H](NC(=O)[C@@H](CC(C)C)[N-]C(=O)C(F)(F)F)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1cnc[nH]1)C(N)=O	ZINC000084634880	562745998	/nfs/dbraw/zinc/74/59/98/562745998.db2.gz	MEIDFYXKGOBTGS-BRSBDYLESA-N	-1	3	591.657	0.244	1	0		KCAFHM
[O-]c1cc(/C=C/c2ccc3c(c2)OCO3)cc(OCc2cn(C(COC(CO)CO)COC(CO)CO)nn2)c1	ZINC000084687399	562748913	/nfs/dbraw/zinc/74/89/13/562748913.db2.gz	DVUHOOHBRSNUTQ-OWOJBTEDSA-N	-1	3	559.572	0.743	1	0		KCAFHM
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](NCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)C(=O)[O-]	ZINC000084705268	562749870	/nfs/dbraw/zinc/74/98/70/562749870.db2.gz	PRZLWXOOEWYMCM-LQAJLQJISA-N	-1	3	507.584	0.502	1	0		KCAFHM
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](NCc1ccccc1)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)C(=O)[O-]	ZINC000084705272	562749886	/nfs/dbraw/zinc/74/98/86/562749886.db2.gz	PRZLWXOOEWYMCM-MYDLRUPASA-N	-1	3	507.584	0.502	1	0		KCAFHM
CN[C@@H]1CN[C@@]2(O)[C@@H](O)[C@H](Oc3cc4c(c(-c5cccc(O)c5)c3)[C@@H]3Oc5c(ccc(OC)c5OC)[C@@H]3[C@@H](O)O4)O[C@]1(C(=O)[O-])[C@H]2O	ZINC000085488396	291659133	/nfs/dbraw/zinc/65/91/33/291659133.db2.gz	RUWQVBHGOHCBRL-VAVFCGFHSA-N	-1	3	654.625	0.165	1	0	biogenic,in-vitro	KCAFHM
CN[C@H]1CN[C@@]2(O)[C@@H](O)[C@H](Oc3cc4c(c(-c5cccc(O)c5)c3)[C@@H]3Oc5c(c(CCO)cc(OC)c5OC)[C@@H]3CO4)O[C@]1(C(=O)[O-])[C@H]2O	ZINC000085488426	565123944	/nfs/dbraw/zinc/12/39/44/565123944.db2.gz	XBDGFIVDGFOVDN-VFWNFYJMSA-N	-1	3	682.679	0.381	1	0	biogenic,in-vitro	KCAFHM
CN[C@H]1CN[C@@]2(O)[C@@H](O)[C@](CO)(Oc3cc4c(c(-c5cccc(O)c5)c3)[C@@H]3Oc5c(ccc(OC)c5OC)[C@@H]3CO4)O[C@]1(C(=O)[O-])[C@H]2O	ZINC000085488430	565123994	/nfs/dbraw/zinc/12/39/94/565123994.db2.gz	ORISVRHNTZFYCL-CSIYWHQZSA-N	-1	3	668.652	0.209	1	0	biogenic,in-vitro	KCAFHM
CN[C@@H]1CN[C@@]2(O)[C@@H](O)[C@H](Oc3cc4c(c(-c5cccc(O)c5)c3)[C@@H]3Oc5c(ccc(OC)c5OC)[C@@H]3CO4)O[C@]1(C(=O)[O-])[C@H]2O	ZINC000085488466	291659143	/nfs/dbraw/zinc/65/91/43/291659143.db2.gz	MLCHESMOSKWHCL-DOEIPKEISA-N	-1	3	638.626	0.846	1	0	biogenic,in-vitro	KCAFHM
CN[C@H](O)[C@]1(C(=O)[O-])O[C@@H](Oc2cc3c(c(-c4cccc(O)c4)c2)[C@@H]2Oc4c(ccc(OC)c4OC)[C@@H]2CO3)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000085488479	291659539	/nfs/dbraw/zinc/65/95/39/291659539.db2.gz	WRGGANZGPKNKPJ-HSJSULEZSA-N	-1	3	627.599	0.865	1	0	biogenic,in-vitro	KCAFHM
COc1c2c(ccc1OCNCCC(C)C)[C@H]1[C@@H](O2)c2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2O[C@@H]1O	ZINC000085488662	560075687	/nfs/dbraw/zinc/07/56/87/560075687.db2.gz	KQPBGLRFLXOWJH-KQGZORTBSA-N	-1	3	577.583	0.866	1	0	biogenic,in-vitro	KCAFHM
CNC(=[NH2+])NCOc1cc(C(=O)[O-])ccc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c([O-])c(OCCc3ccccc3)c2O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000085489599	565125168	/nfs/dbraw/zinc/12/51/68/565125168.db2.gz	QDNOLLTVBPQWTA-WQWTZJHHSA-N	-1	3	687.655	0.550	1	0	biogenic,in-vitro	KCAFHM
CNC(=[NH2+])NCOc1cc(C(=O)[O-])ccc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c([O-])c(OCCc3ccccc3)c2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000085489621	565125073	/nfs/dbraw/zinc/12/50/73/565125073.db2.gz	VXJZYRDGYFPPFU-APIIAOPOSA-N	-1	3	671.656	0.844	1	0	biogenic,in-vitro	KCAFHM
COc1cc(-c2cc([O-])c3c(=O)c(OC)c(OC)cc-3o2)ccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000085490884	560075295	/nfs/dbraw/zinc/07/52/95/560075295.db2.gz	DESCMBTYIJAXJU-OPFYKBPPSA-N	-1	3	506.460	0.370	1	0	biogenic,in-vitro	KCAFHM
CC(C)CC[NH2+]C[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](C(=O)[O-])O[C@H]1Oc1ccc2c(c1)oc(C(N)=O)c(-c1ccc([O-])cc1)c2=O	ZINC000085491376	291651554	/nfs/dbraw/zinc/65/15/54/291651554.db2.gz	MCZKOLVLPQCMJY-QJFRPMKVSA-N	-1	3	572.567	0.541	1	0	biogenic,in-vitro	KCAFHM
CC(C)CCN[C@H](O)[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](C(=O)[O-])O[C@H]1Oc1ccc2c(c1)occ(-c1ccc(O)cc1)c2=O	ZINC000085491415	560075345	/nfs/dbraw/zinc/07/53/45/560075345.db2.gz	METAIEQHYVERNY-QUPNAOJJSA-N	-1	3	545.541	0.761	1	0	biogenic,in-vitro	KCAFHM
C[NH2+]C[C@@H](C(=O)[O-])C(=O)OC[C@@H]1O[C@H](Oc2ccc3c(c2)occ(-c2ccc([O-])cc2)c3=O)[C@@H](O)[C@@](O)([C@H](O)CC(C)C)[C@H]1O	ZINC000085504437	291658500	/nfs/dbraw/zinc/65/85/00/291658500.db2.gz	HPFISOVAQRXTOQ-NRSVARQESA-N	-1	3	631.631	0.593	1	0	biogenic,in-vitro	KCAFHM
COc1cc2cc(C)c(C(=O)CN3Cc4ccccc4C3=O)c([O-])c2c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000085592491	518144082	/nfs/dbraw/zinc/14/40/82/518144082.db2.gz	JAWONNFPAGHCSO-WRDCAITPSA-N	-1	3	539.537	0.880	1	0	biogenic,in-vitro	KCAFHM
COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4[O-])C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2C)N(C)C3=O)cc1	ZINC000085648306	519096769	/nfs/dbraw/zinc/09/67/69/519096769.db2.gz	SUIAJUOCDSQDQE-ZILSBNRMSA-N	-1	3	786.883	0.904	1	0	biogenic,in-vitro	KCAFHM
COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4[O-])C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N2C)N(C)C3=O)cc1	ZINC000085648321	562753348	/nfs/dbraw/zinc/75/33/48/562753348.db2.gz	YICIGXQVVJHRDG-YQPHQQCRSA-N	-1	3	813.909	0.789	1	0	biogenic,in-vitro	KCAFHM
CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)C(C)C	ZINC000095540233	562755581	/nfs/dbraw/zinc/75/55/81/562755581.db2.gz	JWEYUNMCFXQHHH-HBOVIEEHSA-N	-1	3	763.893	0.694	1	0		KCAFHM
COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4[O-])C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CO)C(=O)N2C)N(C)C3=O)cc1	ZINC000095544873	562757929	/nfs/dbraw/zinc/75/79/29/562757929.db2.gz	JZVJCTVXALSTOA-XMPIZRASSA-N	-1	3	772.856	0.516	1	0	biogenic,in-vitro	KCAFHM
CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nn[n-]n2)c1	ZINC000095549027	562759698	/nfs/dbraw/zinc/75/96/98/562759698.db2.gz	TZNXKLOMKLUDQH-JONZOVCNSA-N	-1	3	770.896	0.970	1	0		KCAFHM
CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nnn[n-]2)c1	ZINC000095549027	562759697	/nfs/dbraw/zinc/75/96/97/562759697.db2.gz	TZNXKLOMKLUDQH-JONZOVCNSA-N	-1	3	770.896	0.970	1	0		KCAFHM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nnn[n-]2)c1	ZINC000095549200	562759804	/nfs/dbraw/zinc/75/98/04/562759804.db2.gz	FPFWTCHJRDMWFF-JONZOVCNSA-N	-1	3	772.864	0.734	1	0		KCAFHM
CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O	ZINC000095559522	562762775	/nfs/dbraw/zinc/76/27/75/562762775.db2.gz	GPDRWULXOJRYOR-XHGFRBTRSA-N	-1	3	767.929	0.203	1	0		KCAFHM
CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O	ZINC000095559522	562762774	/nfs/dbraw/zinc/76/27/74/562762774.db2.gz	GPDRWULXOJRYOR-XHGFRBTRSA-N	-1	3	767.929	0.203	1	0		KCAFHM
CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O	ZINC000095559760	562762865	/nfs/dbraw/zinc/76/28/65/562762865.db2.gz	GPDRWULXOJRYOR-NRWKKYSFSA-N	-1	3	767.929	0.203	1	0		KCAFHM
CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O	ZINC000095559760	562762864	/nfs/dbraw/zinc/76/28/64/562762864.db2.gz	GPDRWULXOJRYOR-NRWKKYSFSA-N	-1	3	767.929	0.203	1	0		KCAFHM
CC[C@H](C)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O	ZINC000095560610	562763100	/nfs/dbraw/zinc/76/31/00/562763100.db2.gz	GPDRWULXOJRYOR-GSOHRVMQSA-N	-1	3	767.929	0.203	1	0		KCAFHM
CC[C@H](C)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O	ZINC000095560610	562763099	/nfs/dbraw/zinc/76/30/99/562763099.db2.gz	GPDRWULXOJRYOR-GSOHRVMQSA-N	-1	3	767.929	0.203	1	0		KCAFHM
CCCCO[C@]12C[C@]3(C)O[C@H](O1)[C@]1(COC(=O)c4ccc([O-])cc4)[C@H]2C[C@@]13O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095561078	562763261	/nfs/dbraw/zinc/76/32/61/562763261.db2.gz	AJOWQRGSBYPQIX-FEFMDAGESA-N	-1	3	552.573	0.173	1	0		KCAFHM
CCCCO[C@H]1O[C@@]2(C)CC(=O)[C@@H]3C[C@@]2(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]31COC(=O)c1ccc([O-])cc1	ZINC000095562164	562763612	/nfs/dbraw/zinc/76/36/12/562763612.db2.gz	NTNUPMBBSNYSFF-OLCLBJTASA-N	-1	3	552.573	0.015	1	0		KCAFHM
CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O	ZINC000095562386	562763662	/nfs/dbraw/zinc/76/36/62/562763662.db2.gz	GPDRWULXOJRYOR-MQQHRVRYSA-N	-1	3	767.929	0.203	1	0		KCAFHM
CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O	ZINC000095562386	562763661	/nfs/dbraw/zinc/76/36/61/562763661.db2.gz	GPDRWULXOJRYOR-MQQHRVRYSA-N	-1	3	767.929	0.203	1	0		KCAFHM
CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O	ZINC000095562761	562763785	/nfs/dbraw/zinc/76/37/85/562763785.db2.gz	GPDRWULXOJRYOR-QXECJTQYSA-N	-1	3	767.929	0.203	1	0		KCAFHM
CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O	ZINC000095562761	562763784	/nfs/dbraw/zinc/76/37/84/562763784.db2.gz	GPDRWULXOJRYOR-QXECJTQYSA-N	-1	3	767.929	0.203	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O	ZINC000095563779	562764057	/nfs/dbraw/zinc/76/40/57/562764057.db2.gz	GPDRWULXOJRYOR-WIZBGRBJSA-N	-1	3	767.929	0.203	1	0		KCAFHM
CC[C@H](C)[C@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O	ZINC000095563779	562764056	/nfs/dbraw/zinc/76/40/56/562764056.db2.gz	GPDRWULXOJRYOR-WIZBGRBJSA-N	-1	3	767.929	0.203	1	0		KCAFHM
COc1ccc(C(=O)OC[C@H]2O[C@@H](O[C@]34C[C@@H]5[C@@]3(COC(=O)c3ccc([O-])cc3)[C@H]3O[C@]5(O)C[C@]4(C)O3)[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000095563799	562764070	/nfs/dbraw/zinc/76/40/70/562764070.db2.gz	ZZDSOWSESREIGP-DYMNNOMASA-N	-1	3	630.599	0.221	1	0		KCAFHM
CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000095563993	562764127	/nfs/dbraw/zinc/76/41/27/562764127.db2.gz	LLQXFRYCFVKUBM-BBWZNALJSA-N	-1	3	785.944	0.117	1	0		KCAFHM
CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000095563993	562764126	/nfs/dbraw/zinc/76/41/26/562764126.db2.gz	LLQXFRYCFVKUBM-BBWZNALJSA-N	-1	3	785.944	0.117	1	0		KCAFHM
CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O	ZINC000095564063	562764160	/nfs/dbraw/zinc/76/41/60/562764160.db2.gz	GPDRWULXOJRYOR-OMYAVGPNSA-N	-1	3	767.929	0.203	1	0		KCAFHM
CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O	ZINC000095564063	562764159	/nfs/dbraw/zinc/76/41/59/562764159.db2.gz	GPDRWULXOJRYOR-OMYAVGPNSA-N	-1	3	767.929	0.203	1	0		KCAFHM
CC(C)C[C@@H]1CN[C@@H](CC(=O)[O-])C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1	ZINC000095611120	562784835	/nfs/dbraw/zinc/78/48/35/562784835.db2.gz	HWXOTFKHHKEHFJ-GQZMCTKHSA-N	-1	3	746.866	0.157	1	0		KCAFHM
CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000095680122	562788368	/nfs/dbraw/zinc/78/83/68/562788368.db2.gz	IUHQCDZLRCFCJM-YFNVTMOMSA-N	-1	3	561.684	0.018	1	0		KCAFHM
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000095680122	562788367	/nfs/dbraw/zinc/78/83/67/562788367.db2.gz	IUHQCDZLRCFCJM-YFNVTMOMSA-N	-1	3	561.684	0.018	1	0		KCAFHM
COc1cc(C(=O)OC[C@@H]2O[C@@H](OC(C)(C)[C@@H]3Cc4cc5ccc(=O)oc5c(O)c4O3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1[O-]	ZINC000095914516	291664981	/nfs/dbraw/zinc/66/49/81/291664981.db2.gz	BWOIWJCVUMZWKV-CGRGTIFUSA-N	-1	3	574.535	0.976	1	0	biogenic,in-vitro	KCAFHM
C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4ccc(C(F)(F)F)o4)cn3)CC2)NC(=O)[N-]C1=O	ZINC000096273607	562794635	/nfs/dbraw/zinc/79/46/35/562794635.db2.gz	VUNVHTRIAQAVIJ-GOSISDBHSA-N	-1	3	518.474	0.717	1	0		KCAFHM
C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4cc(C(F)(F)F)no4)cn3)CC2)NC(=O)[N-]C1=O	ZINC000096273609	562794640	/nfs/dbraw/zinc/79/46/40/562794640.db2.gz	PVVGPDUDEJOIAA-QGZVFWFLSA-N	-1	3	519.462	0.112	1	0		KCAFHM
COC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C	ZINC000096904133	562798086	/nfs/dbraw/zinc/79/80/86/562798086.db2.gz	JOGCJCGXJOGZMQ-WTOXYKGPSA-N	-1	3	674.796	0.057	1	0		KCAFHM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)Cn1cc([C@@H](N)Cc2ccc(O)cc2)nn1)C(=O)[O-]	ZINC000096934382	562803799	/nfs/dbraw/zinc/80/37/99/562803799.db2.gz	FLRQGGGCAHOBGR-HJOGWXRNSA-N	-1	3	579.658	0.685	1	0		KCAFHM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1cc(CNC(=O)[C@@H](N)Cc2ccc(O)cc2)nn1)C(=O)[O-]	ZINC000096934383	562803830	/nfs/dbraw/zinc/80/38/30/562803830.db2.gz	YBIHNTATYHHUOB-SDHOMARFSA-N	-1	3	579.658	0.513	1	0		KCAFHM
COc1cc(C(=O)OC[C@H]2O[C@H]3c4c(cc(OC)c(OC)c4OC)C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)ccc1[O-]	ZINC000103239043	562819272	/nfs/dbraw/zinc/81/92/72/562819272.db2.gz	FDUGBWLAYRSJFX-WVIAUDPISA-N	-1	3	506.460	0.984	1	0		KCAFHM
COc1cc(C(=O)OC[C@H]2O[C@H]3c4c(cc(OC)c(OC)c4OC)C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)cc(OC)c1[O-]	ZINC000103239051	562819286	/nfs/dbraw/zinc/81/92/86/562819286.db2.gz	SRMDVTYUOHMUAQ-UNWCYWIFSA-N	-1	3	536.486	0.993	1	0		KCAFHM
COc1cc2cc(C)c(C(=O)CCCn3ccnc3)c([O-])c2c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000103527106	560051140	/nfs/dbraw/zinc/05/11/40/560051140.db2.gz	GDBJJOJRHIPTLW-LFDDEIAMSA-O	-1	3	503.528	0.320	1	0	biogenic,in-vitro	KCAFHM
Nc1nc(SCCNC(=O)CCc2ccc([O-])c(I)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	ZINC000105507951	562825321	/nfs/dbraw/zinc/82/53/21/562825321.db2.gz	HMDUDYOOQWFSCQ-IULIOSHDSA-N	-1	3	616.438	0.171	1	0		KCAFHM
Nc1nc(SCCNC(=O)CCc2ccc([O-])c(I)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000105507957	562825328	/nfs/dbraw/zinc/82/53/28/562825328.db2.gz	HMDUDYOOQWFSCQ-AEVYOOLXSA-N	-1	3	616.438	0.171	1	0		KCAFHM
CCNC(=O)[C@@H]([N-]S(=O)(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NS(=O)(=O)Cc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1	ZINC000150522297	562843511	/nfs/dbraw/zinc/84/35/11/562843511.db2.gz	JSHJDJSZOFESCN-FXDWKFNTSA-N	-1	3	855.144	0.087	1	0		KCAFHM
CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)/C=C/C=C/C=C/C=C/c2ccc([O-])c(Br)c2)[C@@H](C)OC1=O	ZINC000150596291	562846694	/nfs/dbraw/zinc/84/66/94/562846694.db2.gz	AZKKJPHFGXHXKQ-YRLMMGSCSA-N	-1	3	844.761	0.659	1	0		KCAFHM
Nc1nc(SCCNC(=O)CCc2ccc([O-])c(I)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000169290610	562851789	/nfs/dbraw/zinc/85/17/89/562851789.db2.gz	HMDUDYOOQWFSCQ-PJKMLTEKSA-N	-1	3	616.438	0.171	1	0		KCAFHM
CC[C@@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)/C=C/C=C/C=C/C=C/c2ccc([O-])c(Br)c2)[C@@H](C)OC1=O	ZINC000169310582	562854839	/nfs/dbraw/zinc/85/48/39/562854839.db2.gz	VJNFPXDPZJZUKS-DSJRILELSA-N	-1	3	844.761	0.659	1	0		KCAFHM
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CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000195981346	562872440	/nfs/dbraw/zinc/87/24/40/562872440.db2.gz	QLFCYFCBEUPIBA-QUQVWLGBSA-N	-1	3	688.871	0.939	1	0		KCAFHM
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)[O-])Cc1ccc(cc1)OCc1cn2nn1)C(C)C	ZINC000205726472	562875832	/nfs/dbraw/zinc/87/58/32/562875832.db2.gz	KYRYMPQYDXQCLJ-JCHFQAAWSA-N	-1	3	688.786	0.601	1	0		KCAFHM
CN[C@@H](C)C(=O)N[C@H]1CCCCNC(=O)CCc2cn(nn2)CCOc2ccc(cc2)C[C@@H](C(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O	ZINC000222787239	562879893	/nfs/dbraw/zinc/87/98/93/562879893.db2.gz	QHLNFRFGSIKYFY-NQBDWGITSA-N	-1	3	787.919	0.513	1	0		KCAFHM
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CC(C)C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000299832978	562886037	/nfs/dbraw/zinc/88/60/37/562886037.db2.gz	UURTZOPSLZMPIR-HPMAGDRPSA-N	-1	3	738.887	0.841	1	0		KCAFHM
CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000299832978	562886036	/nfs/dbraw/zinc/88/60/36/562886036.db2.gz	UURTZOPSLZMPIR-HPMAGDRPSA-N	-1	3	738.887	0.841	1	0		KCAFHM
CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000299833634	562886198	/nfs/dbraw/zinc/88/61/98/562886198.db2.gz	VHZIJPGVPYKSHP-HVTWWXFQSA-N	-1	3	509.648	0.462	1	0		KCAFHM
C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc([O-])ccc2NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O	ZINC000299833918	562886309	/nfs/dbraw/zinc/88/63/09/562886309.db2.gz	OZUSOFRSIVJVID-KDIGXEEGSA-N	-1	3	537.573	0.391	1	0		KCAFHM
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CN[C@@H](C)C(=O)N[C@H]1CCCCNC(=O)CCc2cn(nn2)CCCC[C@@H](C(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O	ZINC000299855486	562891684	/nfs/dbraw/zinc/89/16/84/562891684.db2.gz	BEVFZHLLLQNGJR-CPFNYCBMSA-N	-1	3	709.849	0.062	1	0		KCAFHM
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