smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)C(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000003947784	561690093	/nfs/dbraw/zinc/69/00/93/561690093.db2.gz	DSVYOEPSJURYHQ-WBAQKLHDSA-N	-1	1	684.747	-0.389	1	0		KBAFMM
CC1(C)SC[C@H](C(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1	ZINC000003990490	561693374	/nfs/dbraw/zinc/69/33/74/561693374.db2.gz	YTIQLGJTYUBFNI-QXUYBEEESA-N	-1	1	585.683	-0.315	1	0		KBAFMM
CCCn1c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CNCC(=O)[O-])cc3)nc2c(=O)n(CCC)c1=O	ZINC000012405713	561710673	/nfs/dbraw/zinc/71/06/73/561710673.db2.gz	DLIFOYBZSVXZFZ-UHFFFAOYSA-N	-1	1	543.581	-0.341	1	0		KBAFMM
CC(C)[C@@H](NC(=O)Cn1ccc2c(=O)n(CCN3CCOCC3)c(=O)[n-]c2c1=O)C(=O)C(F)(F)F	ZINC000013747011	561726868	/nfs/dbraw/zinc/72/68/68/561726868.db2.gz	YLLIHMFJAQNQTC-OAHLLOKOSA-N	-1	1	501.462	-0.544	1	0		KBAFMM
CC(C)[C@H](NC(=O)Cn1ccc2c(=O)n(CCN3CCOCC3)c(=O)[n-]c2c1=O)C(=O)C(F)(F)F	ZINC000013747013	561726847	/nfs/dbraw/zinc/72/68/47/561726847.db2.gz	YLLIHMFJAQNQTC-HNNXBMFYSA-N	-1	1	501.462	-0.544	1	0		KBAFMM
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000014952101	560227696	/nfs/dbraw/zinc/22/76/96/560227696.db2.gz	URLZCHNOLZSCCA-YTFSRNRJSA-N	-1	1	555.632	-0.163	1	0	in-vitro	KBAFMM
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C/C=C\C[C@H](C(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O	ZINC000014975458	561752089	/nfs/dbraw/zinc/75/20/89/561752089.db2.gz	VNZCTJLIVONUDE-HOJIFOFPSA-N	-1	1	551.600	-0.490	1	0	in-vivo	KBAFMM
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C/C=C/C[C@H](C(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O	ZINC000014975461	561752091	/nfs/dbraw/zinc/75/20/91/561752091.db2.gz	VNZCTJLIVONUDE-KLGXLVMCSA-N	-1	1	551.600	-0.490	1	0	in-vivo	KBAFMM
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCC[C@H](C(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O	ZINC000014975464	561752083	/nfs/dbraw/zinc/75/20/83/561752083.db2.gz	GDFBPHMKQXUQTN-AFXVXQJMSA-N	-1	1	553.616	-0.266	1	0	in-vivo	KBAFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026144216	561767011	/nfs/dbraw/zinc/76/70/11/561767011.db2.gz	ADRDWKBFXHXFGK-QORCZRPOSA-N	-1	1	626.711	-0.529	1	0		KBAFMM
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@](C)(CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026151223	561767642	/nfs/dbraw/zinc/76/76/42/561767642.db2.gz	YQDDALASDIGIHO-NULUGNBJSA-N	-1	1	599.685	-0.412	1	0		KBAFMM
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@](C)(CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026173033	561770403	/nfs/dbraw/zinc/77/04/03/561770403.db2.gz	YQDDALASDIGIHO-KJMNMTOCSA-N	-1	1	599.685	-0.412	1	0		KBAFMM
COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[P@](=O)([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(C)C	ZINC000026386123	561784414	/nfs/dbraw/zinc/78/44/14/561784414.db2.gz	QNEGZKIGTFPZCG-SBTFMMBJSA-N	-1	1	698.755	-0.885	1	0		KBAFMM
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN(C)C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026483878	561792154	/nfs/dbraw/zinc/79/21/54/561792154.db2.gz	BLHQROMOGSIPTR-VABKMULXSA-N	-1	1	587.699	-0.113	1	0		KBAFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)CCNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026487616	561792723	/nfs/dbraw/zinc/79/27/23/561792723.db2.gz	KATMMLXJJAWWCT-HJOGWXRNSA-N	-1	1	605.714	-0.359	1	0		KBAFMM
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN(C)C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026488267	561792790	/nfs/dbraw/zinc/79/27/90/561792790.db2.gz	UCCLRXKTZUVENZ-VABKMULXSA-N	-1	1	587.699	-0.113	1	0		KBAFMM
CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)[O-]	ZINC000026576841	561800766	/nfs/dbraw/zinc/80/07/66/561800766.db2.gz	JIFGFHCNSVBRAC-OBWLXNIXSA-N	-1	1	739.871	-0.129	1	0		KBAFMM
NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(C[P@](=O)([O-])O)cc2)NC(=O)CNC1=O	ZINC000026639522	561806314	/nfs/dbraw/zinc/80/63/14/561806314.db2.gz	DRUJNXGREHWPNJ-IRXDYDNUSA-N	-1	1	537.510	-0.779	1	0		KBAFMM
NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(C[P@](=O)([O-])O)cc2)NC(=O)CCNC1=O	ZINC000026641344	561806600	/nfs/dbraw/zinc/80/66/00/561806600.db2.gz	BEFXVSBZHPQWES-ROUUACIJSA-N	-1	1	551.537	-0.389	1	0		KBAFMM
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026738207	561817696	/nfs/dbraw/zinc/81/76/96/561817696.db2.gz	GXRJOSHTRYXFFJ-VABKMULXSA-N	-1	1	587.699	-0.113	1	0		KBAFMM
COc1ccc(C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)[O-])cc1	ZINC000026740675	561818015	/nfs/dbraw/zinc/81/80/15/561818015.db2.gz	RHZMMAYOMQPVRA-VABKMULXSA-N	-1	1	587.699	-0.153	1	0		KBAFMM
N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000026741848	561818217	/nfs/dbraw/zinc/81/82/17/561818217.db2.gz	JYTGQBACEODSNR-FDFHNCONSA-N	-1	1	539.589	-0.703	1	0		KBAFMM
N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000026742889	561818406	/nfs/dbraw/zinc/81/84/06/561818406.db2.gz	CSSSGXXRZPGXRF-QPTUXGOLSA-N	-1	1	578.626	-0.221	1	0		KBAFMM
C[C@H](NC(=O)[C@@](C)(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	ZINC000026743287	561818389	/nfs/dbraw/zinc/81/83/89/561818389.db2.gz	NJMOEOZKSFNEJS-DYAGGBNNSA-N	-1	1	527.578	-0.799	1	0		KBAFMM
CC(C)C[C@H](NS(=O)(=O)C[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026825834	561821843	/nfs/dbraw/zinc/82/18/43/561821843.db2.gz	XLLYNZSDEBHUKH-XWGVYQGASA-N	-1	1	605.714	-0.359	1	0		KBAFMM
C[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	ZINC000027101745	561838844	/nfs/dbraw/zinc/83/88/44/561838844.db2.gz	RBGJOBQHUDGHJG-ZLGUVYLKSA-N	-1	1	527.578	-0.847	1	0		KBAFMM
CC1(C)SC[C@@H](C(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1	ZINC000027202671	561845469	/nfs/dbraw/zinc/84/54/69/561845469.db2.gz	YTIQLGJTYUBFNI-FKEBYFGASA-N	-1	1	585.683	-0.315	1	0		KBAFMM
CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-]	ZINC000027209581	561846812	/nfs/dbraw/zinc/84/68/12/561846812.db2.gz	KSPMUEPUBHARAV-FKBYEOEOSA-N	-1	1	573.672	-0.456	1	0		KBAFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O	ZINC000027210074	561846907	/nfs/dbraw/zinc/84/69/07/561846907.db2.gz	PWCNFAODFZLYFO-PDZRYRBSSA-N	-1	1	657.765	-0.322	1	0		KBAFMM
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000027299214	561848754	/nfs/dbraw/zinc/84/87/54/561848754.db2.gz	ZZMBQSFEUXQYEQ-MYHRABSESA-N	-1	1	698.818	-0.271	1	0		KBAFMM
CSCC[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000027418324	561857296	/nfs/dbraw/zinc/85/72/96/561857296.db2.gz	ALDVESKVEIZYAJ-FKBYEOEOSA-N	-1	1	573.672	-0.456	1	0		KBAFMM
NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000027419146	561857465	/nfs/dbraw/zinc/85/74/65/561857465.db2.gz	BARYHAYFIWQARB-LJWNLINESA-N	-1	1	660.728	-0.332	1	0		KBAFMM
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000027419707	561857556	/nfs/dbraw/zinc/85/75/56/561857556.db2.gz	NKWRCQHHOJMFAY-QALTUIAKSA-N	-1	1	555.632	-0.163	1	0		KBAFMM
NC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000027420240	561857572	/nfs/dbraw/zinc/85/75/72/561857572.db2.gz	VTCYVEXTCQYTDD-SYKYGTKKSA-N	-1	1	715.764	-0.145	1	0		KBAFMM
CC(C)[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000027421006	561857629	/nfs/dbraw/zinc/85/76/29/561857629.db2.gz	ZLYPCXHFCAMHPB-HZLPDVBGSA-N	-1	1	612.684	-0.919	1	0		KBAFMM
CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000027421396	561857831	/nfs/dbraw/zinc/85/78/31/561857831.db2.gz	DQYAOFBLAHRIBQ-VABKMULXSA-N	-1	1	555.632	-0.163	1	0		KBAFMM
C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000027421402	561857816	/nfs/dbraw/zinc/85/78/16/561857816.db2.gz	QGYHZSVIXXIAIQ-NSXWQBIQSA-N	-1	1	593.641	-0.854	1	0		KBAFMM
CC(C)[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000027422343	561857842	/nfs/dbraw/zinc/85/78/42/561857842.db2.gz	UJUDTADVJWMVST-RTRGAHGLSA-N	-1	1	555.632	-0.164	1	0		KBAFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000027423456	561857991	/nfs/dbraw/zinc/85/79/91/561857991.db2.gz	AWPBLYKSYFKOKD-KMAVCZJNSA-N	-1	1	626.711	-0.658	1	0		KBAFMM
NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000027423489	561858009	/nfs/dbraw/zinc/85/80/09/561858009.db2.gz	PLNRSFYAHOIMLZ-AMEOFWRWSA-N	-1	1	685.738	-0.241	1	0		KBAFMM
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000027425631	561858399	/nfs/dbraw/zinc/85/83/99/561858399.db2.gz	QTIHXXBLIGZGCJ-HZLPDVBGSA-N	-1	1	612.684	-0.919	1	0		KBAFMM
NC(=O)C[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000027425636	561858448	/nfs/dbraw/zinc/85/84/48/561858448.db2.gz	QGTDADLYTFCVMW-FWEHEUNISA-N	-1	1	646.701	-0.722	1	0		KBAFMM
N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000027427327	561858651	/nfs/dbraw/zinc/85/86/51/561858651.db2.gz	MQMQYHUIPUMCNO-FKBYEOEOSA-N	-1	1	539.589	-0.703	1	0		KBAFMM
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000027428267	561858929	/nfs/dbraw/zinc/85/89/29/561858929.db2.gz	DUKBCZZWJDHERO-VABKMULXSA-N	-1	1	555.632	-0.163	1	0		KBAFMM
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000027428544	561858950	/nfs/dbraw/zinc/85/89/50/561858950.db2.gz	MVIOUPDDFCCLNV-QZHFEQFPSA-N	-1	1	537.639	-0.804	1	0		KBAFMM
CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2cnc[nH]2)NC1=O	ZINC000027434990	561859980	/nfs/dbraw/zinc/85/99/80/561859980.db2.gz	DYIGIBWBWGRQGK-CWVBCOCOSA-N	-1	1	561.640	-0.927	1	0		KBAFMM
Cc1cn([C@H]2C=C[C@H](CO[P@@](=O)([O-])OC[C@H]3C=C[C@@H](n4cc(C)c(=O)[nH]c4=O)O3)O2)c(=O)[nH]c1=O	ZINC000027894857	561890210	/nfs/dbraw/zinc/89/02/10/561890210.db2.gz	AFTUVCJBTTYRAU-FPCVCCKLSA-N	-1	1	510.396	-0.256	1	0		KBAFMM
Cc1cn([C@H]2C=C[C@H](CO[P@@](=O)([O-])OC[C@@H]3C=C[C@H](n4cc(C)c(=O)[nH]c4=O)O3)O2)c(=O)[nH]c1=O	ZINC000027894866	581094101	/nfs/dbraw/zinc/09/41/01/581094101.db2.gz	AFTUVCJBTTYRAU-QKPAOTATSA-N	-1	1	510.396	-0.256	1	0		KBAFMM
Cc1cn([C@H]2C=C[C@H](CO[P@@](=O)([O-])OC[C@@H]3C=C[C@@H](n4cc(C)c(=O)[nH]c4=O)O3)O2)c(=O)[nH]c1=O	ZINC000027894875	581094141	/nfs/dbraw/zinc/09/41/41/581094141.db2.gz	AFTUVCJBTTYRAU-GEEKYZPCSA-N	-1	1	510.396	-0.256	1	0		KBAFMM
C[S@@](=O)CC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	ZINC000027998974	561894314	/nfs/dbraw/zinc/89/43/14/561894314.db2.gz	BAKAWBMTKDZQCH-WUVIGIIBSA-N	-1	1	532.619	-0.556	1	0		KBAFMM
C[S@](=O)CC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	ZINC000027998979	561894267	/nfs/dbraw/zinc/89/42/67/561894267.db2.gz	BAKAWBMTKDZQCH-FWVZVIQPSA-N	-1	1	532.619	-0.556	1	0		KBAFMM
CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1	ZINC000028099825	561901370	/nfs/dbraw/zinc/90/13/70/561901370.db2.gz	YXRQFCVSZIPWGK-VNJQJXRGSA-N	-1	1	627.695	-0.618	1	0		KBAFMM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C[NH3+])NC(=O)c1nn[n-]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000028335889	561913343	/nfs/dbraw/zinc/91/33/43/561913343.db2.gz	DLJKSNSNBQTENY-WBAQKLHDSA-N	-1	1	708.777	-0.646	1	0		KBAFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028390043	561922092	/nfs/dbraw/zinc/92/20/92/561922092.db2.gz	LTXDLCZJDGRLPM-VABKMULXSA-N	-1	1	570.647	-0.022	1	0		KBAFMM
CSCC[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CC(C)C)C(=O)[O-]	ZINC000028764325	561959069	/nfs/dbraw/zinc/95/90/69/561959069.db2.gz	GHNGZERZTVUFEB-YGWPLHOASA-N	-1	1	553.682	-0.264	1	0		KBAFMM
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000028818907	561965505	/nfs/dbraw/zinc/96/55/05/561965505.db2.gz	RPSBMOSAHVIRIL-QUQVWLGBSA-N	-1	1	701.847	0.000	1	0		KBAFMM
CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)[O-])C(C)C	ZINC000028867905	561973617	/nfs/dbraw/zinc/97/36/17/561973617.db2.gz	UVLPOVZVQXKRRK-UASJBJLISA-N	-1	1	725.804	-0.680	1	0		KBAFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cc[n+]([O-])cc1)C(=O)[O-]	ZINC000028893350	561978551	/nfs/dbraw/zinc/97/85/51/561978551.db2.gz	CTLOGYCNMCOSJW-QGQQZZQASA-N	-1	1	570.647	-0.846	1	0		KBAFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cccc(C(N)=O)c1)C(=O)[O-]	ZINC000028893356	561978535	/nfs/dbraw/zinc/97/85/35/561978535.db2.gz	CPTUJVNVSNEVEH-IMNFJDCFSA-N	-1	1	596.685	-0.381	1	0	in-vivo	KBAFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1cccc(C(N)=O)c1)C(=O)[O-]	ZINC000028893378	561978641	/nfs/dbraw/zinc/97/86/41/561978641.db2.gz	MKAKAIMBENCCEJ-VABKMULXSA-N	-1	1	582.658	-0.769	1	0	in-vivo	KBAFMM
Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000028893384	561978606	/nfs/dbraw/zinc/97/86/06/561978606.db2.gz	AYRRYHMNASIQTF-SDHOMARFSA-N	-1	1	610.712	-0.152	1	0	in-vivo	KBAFMM
C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S@@](C)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000029326084	562013403	/nfs/dbraw/zinc/01/34/03/562013403.db2.gz	MBZDHMSAEWWRFD-DSGSYCMMSA-N	-1	1	546.646	-0.168	1	0		KBAFMM
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S@@](C)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000029326090	562013385	/nfs/dbraw/zinc/01/33/85/562013385.db2.gz	MBZDHMSAEWWRFD-DPGSDTEDSA-N	-1	1	546.646	-0.168	1	0		KBAFMM
C[S@@](=O)CC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	ZINC000029327871	562013613	/nfs/dbraw/zinc/01/36/13/562013613.db2.gz	BAKAWBMTKDZQCH-MFUAMMFBSA-N	-1	1	532.619	-0.556	1	0		KBAFMM
C[S@](=O)CC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	ZINC000029327876	562013641	/nfs/dbraw/zinc/01/36/41/562013641.db2.gz	BAKAWBMTKDZQCH-ZHXYOMABSA-N	-1	1	532.619	-0.556	1	0		KBAFMM
CN(CC(=O)[O-])C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S@@](C)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1	ZINC000029333237	562013981	/nfs/dbraw/zinc/01/39/81/562013981.db2.gz	XXFHUWHJQJDUCI-CKBVEDSOSA-N	-1	1	546.646	-0.214	1	0		KBAFMM
CN(CC(=O)[O-])C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S@](C)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1	ZINC000029333247	562014112	/nfs/dbraw/zinc/01/41/12/562014112.db2.gz	XXFHUWHJQJDUCI-FGOLHRFISA-N	-1	1	546.646	-0.214	1	0		KBAFMM
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)[O-]	ZINC000029392278	562017653	/nfs/dbraw/zinc/01/76/53/562017653.db2.gz	VYFCVSLXKMWYNM-FKBYEOEOSA-N	-1	1	539.589	-0.703	1	0		KBAFMM
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(N)=O	ZINC000029399663	562019491	/nfs/dbraw/zinc/01/94/91/562019491.db2.gz	PMUXTGHSDSKBOU-XVDCOPAKSA-N	-1	1	711.817	-0.779	1	0		KBAFMM
CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O	ZINC000029402523	562019980	/nfs/dbraw/zinc/01/99/80/562019980.db2.gz	AZBYBIVLEPNUQU-YXAWXADKSA-N	-1	1	612.684	-0.920	1	0		KBAFMM
COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(C)C	ZINC000029470025	562025303	/nfs/dbraw/zinc/02/53/03/562025303.db2.gz	QNEGZKIGTFPZCG-SXQAKRNSSA-N	-1	1	698.755	-0.885	1	0		KBAFMM
COC(=N)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000029481941	562027498	/nfs/dbraw/zinc/02/74/98/562027498.db2.gz	KQDLCLBSLPNBJJ-FQEVSTJZSA-N	-1	1	620.670	-0.068	1	0		KBAFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O	ZINC000029551015	562030928	/nfs/dbraw/zinc/03/09/28/562030928.db2.gz	DOMQMNWQZKXZCU-GUVNKXFDSA-N	-1	1	742.871	-0.113	1	0	in-vitro	KBAFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])[C@@H](C)OC(C)(C)C	ZINC000029554418	562031828	/nfs/dbraw/zinc/03/18/28/562031828.db2.gz	ZBOYMJCDHOSRHS-GUVNKXFDSA-N	-1	1	742.871	-0.113	1	0		KBAFMM
Cc1cn([C@H]2C=C[C@@H](CO[P@@](=O)([O-])OC[C@H]3C=C[C@@H](n4cc(C)c(=O)[nH]c4=O)O3)O2)c(=O)[nH]c1=O	ZINC000032017152	562036828	/nfs/dbraw/zinc/03/68/28/562036828.db2.gz	AFTUVCJBTTYRAU-SYMSYNOKSA-N	-1	1	510.396	-0.256	1	0		KBAFMM
Cc1cn([C@@H]2C=C[C@H](CO[P@@](=O)([O-])OC[C@@H]3C=C[C@@H](n4cc(C)c(=O)[nH]c4=O)O3)O2)c(=O)[nH]c1=O	ZINC000032017153	562036858	/nfs/dbraw/zinc/03/68/58/562036858.db2.gz	AFTUVCJBTTYRAU-FZKCQIBNSA-N	-1	1	510.396	-0.256	1	0		KBAFMM
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC)[C@H](O)c2ccc(O)c(c2)O[C@](C)(CC)[C@@H](C(=O)NCC(=O)[O-])NC1=O	ZINC000034892380	562044048	/nfs/dbraw/zinc/04/40/48/562044048.db2.gz	HXTMSBIVCTYGAS-NBNOUWLYSA-N	-1	1	508.572	-0.209	1	0	in-vivo	KBAFMM
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S@](C)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000036221756	562051454	/nfs/dbraw/zinc/05/14/54/562051454.db2.gz	MBZDHMSAEWWRFD-RPDXPDAUSA-N	-1	1	546.646	-0.168	1	0		KBAFMM
C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S@](C)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000036221758	562051447	/nfs/dbraw/zinc/05/14/47/562051447.db2.gz	MBZDHMSAEWWRFD-MPZAPHTCSA-N	-1	1	546.646	-0.168	1	0		KBAFMM
C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[S@](C)=O)C(=O)[O-]	ZINC000036286704	562054586	/nfs/dbraw/zinc/05/45/86/562054586.db2.gz	BDERJSTZOMHTMH-OMHRWBDDSA-N	-1	1	617.725	-0.709	1	0		KBAFMM
C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[S@@](C)=O)C(=O)[O-]	ZINC000036286708	562054590	/nfs/dbraw/zinc/05/45/90/562054590.db2.gz	BDERJSTZOMHTMH-FIHJCKNVSA-N	-1	1	617.725	-0.709	1	0		KBAFMM
CC(=O)Nc1cnc(S(=O)(=O)[N-][C@@H](CNC(=O)C[C@@H]2CC(c3ccc(C(N)=[NH2+])cc3)=NO2)C(=O)[O-])s1	ZINC000038158589	562070121	/nfs/dbraw/zinc/07/01/21/562070121.db2.gz	CQDQADINIJOZRV-ZFWWWQNUSA-N	-1	1	537.580	-0.183	1	0		KBAFMM
CC(=O)Nc1cnc(S(=O)(=O)[N-][C@@H](CNC(=O)C[C@H]2CC(c3ccc(C(N)=[NH2+])cc3)=NO2)C(=O)[O-])s1	ZINC000038158590	562070086	/nfs/dbraw/zinc/07/00/86/562070086.db2.gz	CQDQADINIJOZRV-HIFRSBDPSA-N	-1	1	537.580	-0.183	1	0		KBAFMM
Cc1cn([C@H]2C=C[C@@H](CO[P@@](=O)([O-])OC[C@@H]3C=C[C@@H](n4cc(C)c(=O)[nH]c4=O)O3)O2)c(=O)[nH]c1=O	ZINC000040737970	581094078	/nfs/dbraw/zinc/09/40/78/581094078.db2.gz	AFTUVCJBTTYRAU-YHUYYLMFSA-N	-1	1	510.396	-0.256	1	0		KBAFMM
CC[C@@]1(C)Oc2cc(ccc2OC)[C@@H](O)[C@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(=O)[O-]	ZINC000040763179	562079382	/nfs/dbraw/zinc/07/93/82/562079382.db2.gz	DPVHWZZAWVYSNR-IYXACIGFSA-N	-1	1	508.572	-0.296	1	0		KBAFMM
CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CC(=O)[O-]	ZINC000049605887	562666393	/nfs/dbraw/zinc/66/63/93/562666393.db2.gz	HCJQRDHWVXGUHU-QNVWVOQGSA-N	-1	1	652.749	-0.220	1	0		KBAFMM
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)Nc1cccc(O)c1	ZINC000071388880	562720094	/nfs/dbraw/zinc/72/00/94/562720094.db2.gz	SUNJVZWWPUGLHW-IVDANQHDSA-N	-1	1	509.560	-0.965	1	0		KBAFMM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)c1nn[nH]n1)C(C)C)C(=O)NC[C@@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072115344	562723008	/nfs/dbraw/zinc/72/30/08/562723008.db2.gz	AISQVLNZANDVCA-OJQFFXEZSA-N	-1	1	723.788	-0.221	1	0		KBAFMM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)c1nn[nH]n1)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072115345	562722997	/nfs/dbraw/zinc/72/29/97/562722997.db2.gz	AISQVLNZANDVCA-QZCKSCMDSA-N	-1	1	723.788	-0.221	1	0		KBAFMM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)c1nn[nH]n1)C(C)C)C(=O)NC[C@@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072115361	562723045	/nfs/dbraw/zinc/72/30/45/562723045.db2.gz	AISQVLNZANDVCA-GAQVVXLESA-N	-1	1	723.788	-0.221	1	0		KBAFMM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)c1nn[nH]n1)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072115362	562723012	/nfs/dbraw/zinc/72/30/12/562723012.db2.gz	AISQVLNZANDVCA-NAJARDBOSA-N	-1	1	723.788	-0.221	1	0		KBAFMM
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCCc2ccc(CCC(=O)N[C@@H](Cc4cnc[nH]4)C(=O)[O-])cc2)nc3N)[C@H](O)[C@@H]1O	ZINC000082140280	562739406	/nfs/dbraw/zinc/73/94/06/562739406.db2.gz	XDBPGTOUWLQGCG-RKMGSRDVSA-N	-1	1	636.670	-0.714	1	0		KBAFMM
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCCc2ccc(CCC(=O)N[C@H](Cc4cnc[nH]4)C(=O)[O-])cc2)nc3N)[C@H](O)[C@@H]1O	ZINC000082140511	562739484	/nfs/dbraw/zinc/73/94/84/562739484.db2.gz	XDBPGTOUWLQGCG-ZAEDXQPCSA-N	-1	1	636.670	-0.714	1	0		KBAFMM
CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)C(F)(F)F)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)[O-])C(N)=O	ZINC000084634882	562746000	/nfs/dbraw/zinc/74/60/00/562746000.db2.gz	OBXAECNWKVAXTM-KBUPBQIOSA-N	-1	1	569.603	-0.247	1	0		KBAFMM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)[O-])C(C)C	ZINC000084668419	562747571	/nfs/dbraw/zinc/74/75/71/562747571.db2.gz	QSORSKBRCACUJO-CQHWMIAWSA-N	-1	1	718.784	-0.704	1	0		KBAFMM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000084756899	562752317	/nfs/dbraw/zinc/75/23/17/562752317.db2.gz	XHYSUZKIPXYDBL-JPLJXNOCSA-N	-1	1	619.651	-0.845	1	0		KBAFMM
COc1c2c(ccc1OCNC[C@H](C)O)[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	ZINC000085488650	291630123	/nfs/dbraw/zinc/63/01/23/291630123.db2.gz	XPLKNJXZOTXZDJ-IWDCPGPQSA-N	-1	1	565.528	-0.799	1	0	biogenic,in-vitro	KBAFMM
COc1c2c(ccc1OCNC[C@H](C)O)[C@@H]1COc3cc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)ccc3[C@@H]1O2	ZINC000085488689	291630118	/nfs/dbraw/zinc/63/01/18/291630118.db2.gz	MVJQPXXLXGGQGD-AFRPVVRVSA-N	-1	1	549.529	-0.117	1	0	biogenic,in-vitro	KBAFMM
C[NH2+]CCOc1ccc(-c2cc(=O)c3c([O-])c(OCO)c(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1	ZINC000085506499	560074508	/nfs/dbraw/zinc/07/45/08/560074508.db2.gz	GKTLCENRAOZKEB-XFJPYLJTSA-N	-1	1	549.485	-0.637	1	0	biogenic,in-vitro	KBAFMM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nc(=O)o[n-]2)c1	ZINC000095538516	562754849	/nfs/dbraw/zinc/75/48/49/562754849.db2.gz	NXCQPFBHQDPWNN-JYIQTIOUSA-N	-1	1	808.825	-0.586	1	0		KBAFMM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nc(=O)s[n-]2)c1	ZINC000095539331	562755008	/nfs/dbraw/zinc/75/50/08/562755008.db2.gz	DONKJVWUNFPMMN-JYIQTIOUSA-N	-1	1	824.893	-0.118	1	0		KBAFMM
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)NCC(N)=O	ZINC000095542049	562756490	/nfs/dbraw/zinc/75/64/90/562756490.db2.gz	GNHBZJKRUQINTM-NTPKDUSHSA-N	-1	1	810.950	-0.493	1	0		KBAFMM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000095542917	562756961	/nfs/dbraw/zinc/75/69/61/562756961.db2.gz	LDMJWNBBZVQTRP-JYIQTIOUSA-N	-1	1	768.800	-0.231	1	0		KBAFMM
CC(C)[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)[O-])CC(=O)[O-])Cc1ccccc1)NC(=O)C[C@H](CO)NC(=O)[C@@H]1C[NH2+]CC[C@H]1N	ZINC000095546339	562758449	/nfs/dbraw/zinc/75/84/49/562758449.db2.gz	CZCZZPKSTALIRI-PERWYLSZSA-N	-1	1	787.956	-0.062	1	0		KBAFMM
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O	ZINC000095548277	562759172	/nfs/dbraw/zinc/75/91/72/562759172.db2.gz	ZWXABXDGOJZRRU-CVKRWLMKSA-N	-1	1	818.929	-0.510	1	0		KBAFMM
C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1nnc([N-][C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)o1	ZINC000095549267	562759867	/nfs/dbraw/zinc/75/98/67/562759867.db2.gz	JXHDGPYWPSSDBF-GVHXONKLSA-N	-1	1	785.859	-0.068	1	0		KBAFMM
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCC1)C(C)C)C(=O)NCC(N)=O	ZINC000095606166	562781949	/nfs/dbraw/zinc/78/19/49/562781949.db2.gz	UEVFYKFKEUHPLB-WDEDYMKJSA-N	-1	1	822.961	-0.349	1	0		KBAFMM
Cc1cccc(C)c1C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C	ZINC000095606201	562781967	/nfs/dbraw/zinc/78/19/67/562781967.db2.gz	VHVQYLMFXQIOOO-FZSYDCBLSA-N	-1	1	810.950	-0.656	1	0		KBAFMM
Cc1cccc(C)c1C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C	ZINC000095606213	562781988	/nfs/dbraw/zinc/78/19/88/562781988.db2.gz	VHVQYLMFXQIOOO-PHMRRKFASA-N	-1	1	810.950	-0.656	1	0		KBAFMM
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)NCC(N)=O	ZINC000095606408	562782077	/nfs/dbraw/zinc/78/20/77/562782077.db2.gz	ANUZJGPECUPHBW-YLKKEBHKSA-N	-1	1	796.923	-0.883	1	0		KBAFMM
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)[C@@H](C)CC)C(=O)NCC(N)=O	ZINC000095606470	562782125	/nfs/dbraw/zinc/78/21/25/562782125.db2.gz	WNVWQEYGDYDQLY-UHMNGFMKSA-N	-1	1	822.961	-0.567	1	0		KBAFMM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[n-]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000095606549	562782177	/nfs/dbraw/zinc/78/21/77/562782177.db2.gz	IOHHQCLTBSFSAT-WBAQKLHDSA-N	-1	1	752.786	-0.948	1	0		KBAFMM
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)[O-])C(N)=O	ZINC000095607061	562782611	/nfs/dbraw/zinc/78/26/11/562782611.db2.gz	JKUAGTDNRMQMGX-BYNCPHGUSA-N	-1	1	757.911	-0.292	1	0		KBAFMM
CC(C)[C@H](NC(=O)Cc1[nH]c(=O)[nH]c1[O-])C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1[nH]c(O)nc1O)C(C)C	ZINC000095610627	562784519	/nfs/dbraw/zinc/78/45/19/562784519.db2.gz	BJDZVNKANLDNNZ-VJHHKJJQSA-N	-1	1	762.865	-0.330	1	0		KBAFMM
CC(C)[C@H](NC(=O)Cc1[nH]c(=O)[nH]c1[O-])C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1[nH]c(O)nc1O)C(C)C	ZINC000095610628	562784530	/nfs/dbraw/zinc/78/45/30/562784530.db2.gz	BJDZVNKANLDNNZ-GAQDMTAESA-N	-1	1	762.865	-0.330	1	0		KBAFMM
CC(C)[C@H](NC(=O)Cc1[nH]c(=O)[nH]c1[O-])C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1[nH]c(O)nc1O)C(C)C	ZINC000095610629	562784523	/nfs/dbraw/zinc/78/45/23/562784523.db2.gz	BJDZVNKANLDNNZ-CKQAOITASA-N	-1	1	762.865	-0.330	1	0		KBAFMM
CC(C)[C@H](NC(=O)Cc1[nH]c(=O)[nH]c1[O-])C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1[nH]c(O)nc1O)C(C)C	ZINC000095610630	562784515	/nfs/dbraw/zinc/78/45/15/562784515.db2.gz	BJDZVNKANLDNNZ-DJFCSCDMSA-N	-1	1	762.865	-0.330	1	0		KBAFMM
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1cccc2ccccc21)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O	ZINC000095611377	562784978	/nfs/dbraw/zinc/78/49/78/562784978.db2.gz	ZBDBFSLZIJROBK-CVKRWLMKSA-N	-1	1	818.929	-0.510	1	0		KBAFMM
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)C1(NC(=O)C2(NC(=O)[C@@H](N)Cc3ccc(O)cc3)CCCCC2)CCCCC1)C(C)C)C(=O)NCC(N)=O	ZINC000095612144	562785294	/nfs/dbraw/zinc/78/52/94/562785294.db2.gz	MKVDCKMVRJTTEN-FXZOGHEHSA-N	-1	1	800.955	-0.257	1	0		KBAFMM
CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCn1cnnn1)C(C)C)C(C)C)C(=O)C(=O)[N-]C(=O)CN	ZINC000095612505	562785569	/nfs/dbraw/zinc/78/55/69/562785569.db2.gz	XKVIDPKRHYYTLN-NWFBNIHCSA-N	-1	1	823.953	-0.255	1	0		KBAFMM
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)[C@@H](C)CC)C(=O)NCC(N)=O	ZINC000095614712	562786848	/nfs/dbraw/zinc/78/68/48/562786848.db2.gz	WNVWQEYGDYDQLY-WGTDLESSSA-N	-1	1	822.961	-0.567	1	0		KBAFMM
Cc1cc(O)cc(C)c1[C@H](C)[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C	ZINC000095615412	562787290	/nfs/dbraw/zinc/78/72/90/562787290.db2.gz	BRUXMHJPZAHHIV-WRWFCRRXSA-N	-1	1	810.950	-0.485	1	0		KBAFMM
CC(=O)NC(=[NH2+])NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)C[C@H](Cc1ccccc1)C(=O)[O-])C(C)C	ZINC000096902711	562797595	/nfs/dbraw/zinc/79/75/95/562797595.db2.gz	NFALXJCNOZJGPM-MEJRXMRQSA-N	-1	1	673.768	-0.252	1	0		KBAFMM
CC(=O)NC1CN(C(=O)c2noc3c2cc2c(c3F)N3C[C@@H](C)O[C@@H](C)[C@@H]3C3(C2)C(=O)[N-]C(=O)NC3=O)C1	ZINC000140316312	562832988	/nfs/dbraw/zinc/83/29/88/562832988.db2.gz	OCFPRHXENHKVOI-KFTBIWSRSA-N	-1	1	528.497	-0.182	1	0		KBAFMM
C[C@@H]1CN2c3c(cc4c(C(=O)N5CCN(C)C(=O)C5)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1	ZINC000141679138	562833692	/nfs/dbraw/zinc/83/36/92/562833692.db2.gz	ZBAKCQXZNYMXLE-RMDKCXRXSA-N	-1	1	528.497	-0.228	1	0		KBAFMM
C[C@@H]1CN2c3c(cc4c(C(=O)NC5CN(C)C5)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1	ZINC000142271277	562834107	/nfs/dbraw/zinc/83/41/07/562834107.db2.gz	MJDXVXCHNLZVGL-AUSHCKSDSA-N	-1	1	500.487	-0.099	1	0		KBAFMM
C[C@@H]1CN2c3c(cc4c(C(=O)N5CCS(=O)(=O)CC5)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1	ZINC000142619496	562834255	/nfs/dbraw/zinc/83/42/55/562834255.db2.gz	WCMUUUUWUCMWJE-LIBAHTEVSA-N	-1	1	549.537	-0.272	1	0		KBAFMM
C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5[C@@H](O)CO)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1	ZINC000145698676	562837520	/nfs/dbraw/zinc/83/75/20/562837520.db2.gz	FSAWWNNCOIWDFA-DNDZYCQASA-N	-1	1	533.469	-0.464	1	0		KBAFMM
C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5[C@H](O)CO)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1	ZINC000145741553	562837541	/nfs/dbraw/zinc/83/75/41/562837541.db2.gz	FSAWWNNCOIWDFA-ZGZNMHKISA-N	-1	1	533.469	-0.464	1	0		KBAFMM
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O	ZINC000150533993	562843876	/nfs/dbraw/zinc/84/38/76/562843876.db2.gz	ZWXYERPBCJXUDS-GPZFAZAFSA-N	-1	1	847.765	-0.901	1	0		KBAFMM
CC1=CN([C@H]2C[C@H](O[P@@](=O)([O-])OC[C@@H]3C=C[C@H](n4ccc(N)nc4=O)O3)[C@@H](CO)O2)C(=O)N[C@@H]1N	ZINC000169321011	562856515	/nfs/dbraw/zinc/85/65/15/562856515.db2.gz	VNHRAANNVSZFAH-XMFPEAJQSA-N	-1	1	514.432	-0.898	1	0		KBAFMM
CC1=CN([C@H]2C[C@H](O[P@@](=O)([O-])OC[C@@H]3C=C[C@H](n4ccc(N)nc4=O)O3)[C@@H](CO)O2)C(=O)N[C@H]1N	ZINC000169321013	562856532	/nfs/dbraw/zinc/85/65/32/562856532.db2.gz	VNHRAANNVSZFAH-NZYBOLKRSA-N	-1	1	514.432	-0.898	1	0		KBAFMM
CC1=CN([C@H]2C[C@H](O[P@@](=O)([O-])OC[C@@H]3C=C[C@H](n4cnc5c4ncnc5N)O3)[C@@H](CO)O2)C(=O)N[C@@H]1N	ZINC000169321015	562856542	/nfs/dbraw/zinc/85/65/42/562856542.db2.gz	JMKMUIFAGMMTNH-UPYBHPBUSA-N	-1	1	538.458	-0.315	1	0		KBAFMM
CC1=CN([C@H]2C[C@H](O[P@@](=O)([O-])OC[C@@H]3C=C[C@H](n4cnc5c4ncnc5N)O3)[C@@H](CO)O2)C(=O)N[C@H]1N	ZINC000169321016	562856513	/nfs/dbraw/zinc/85/65/13/562856513.db2.gz	JMKMUIFAGMMTNH-IJPNJANYSA-N	-1	1	538.458	-0.315	1	0		KBAFMM
CSCC[C@H](NC(=O)N[C@@H](Cc1cccc(O)c1)C(=O)[O-])C(=O)N[C@@H](C(=O)N/C=C1\C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1	ZINC000169321107	562856585	/nfs/dbraw/zinc/85/65/85/562856585.db2.gz	LLINEOOFHRQODR-BUDYJYPZSA-N	-1	1	840.913	-0.796	1	0		KBAFMM
CSCC[C@H](NC(=O)N[C@@H](Cc1cccc(O)c1)C(=O)[O-])C(=O)N[C@H](C(=O)N/C=C1\C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1	ZINC000169321109	562856545	/nfs/dbraw/zinc/85/65/45/562856545.db2.gz	LLINEOOFHRQODR-HLJQXUQXSA-N	-1	1	840.913	-0.796	1	0		KBAFMM
CSCC[C@H](NC(=O)N[C@H](Cc1cccc(O)c1)C(=O)[O-])C(=O)N[C@H](C(=O)N/C=C1/C[C@H](O)[C@H](N2CCC(=O)NC2=O)O1)[C@@H](C)N(C)C(=O)[C@H](N)Cc1cccc(O)c1	ZINC000253632948	562882036	/nfs/dbraw/zinc/88/20/36/562882036.db2.gz	DXBJHRPKFQGVGZ-ANKIRDAISA-N	-1	1	842.929	-0.577	1	0		KBAFMM
CSCC[C@H](NC(=O)N[C@H](Cc1cccc(O)c1)C(=O)[O-])C(=O)N[C@H](C(=O)N/C=C1/C[C@H](O)[C@H](N2CCC(=O)NC2=O)O1)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1	ZINC000253632954	562882039	/nfs/dbraw/zinc/88/20/39/562882039.db2.gz	DXBJHRPKFQGVGZ-YTALAMLVSA-N	-1	1	842.929	-0.577	1	0		KBAFMM
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