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)c1nn[n-]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000003986720	561692945	/nfs/dbraw/zinc/69/29/45/561692945.db2.gz	FOEYBHHGUJYFBZ-WBAQKLHDSA-N	-1	2	708.777	-0.646	1	0		KBAFLM
Cc1ccccc1S(=O)(=O)[N-]C(=O)NCCCC(=O)NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000013471971	561714133	/nfs/dbraw/zinc/71/41/33/561714133.db2.gz	IVAWQGUZJQUSGR-INIZCTEOSA-N	-1	2	508.557	-0.195	1	0		KBAFLM
Cc1ccccc1S(=O)(=O)[N-]C(=O)NCCCC(=O)NCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000013471971	561714132	/nfs/dbraw/zinc/71/41/32/561714132.db2.gz	IVAWQGUZJQUSGR-INIZCTEOSA-N	-1	2	508.557	-0.195	1	0		KBAFLM
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](Cc2cn(CC(=O)[O-])c[nH+]2)C(=O)[O-])cc1	ZINC000013604557	561721660	/nfs/dbraw/zinc/72/16/60/561721660.db2.gz	WIYBYBVRQRKSMW-INIZCTEOSA-N	-1	2	520.510	-0.073	1	0		KBAFLM
CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCN(CC(N)=O)CC1	ZINC000014973065	561751782	/nfs/dbraw/zinc/75/17/82/561751782.db2.gz	OWFVNTQBRKJGJQ-HJOGWXRNSA-N	-1	2	638.659	-0.643	1	0		KBAFLM
CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCN(CC(N)=O)CC1	ZINC000014973065	561751780	/nfs/dbraw/zinc/75/17/80/561751780.db2.gz	OWFVNTQBRKJGJQ-HJOGWXRNSA-N	-1	2	638.659	-0.643	1	0		KBAFLM
CC(=O)N[C@H](C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCCCC1)c1ccc(O[P@](=O)([O-])O)cc1	ZINC000026739396	561817876	/nfs/dbraw/zinc/81/78/76/561817876.db2.gz	APNLJGQOABCEJE-WMZOPIPTSA-N	-1	2	541.498	-0.610	1	0		KBAFLM
CC(=O)N[C@H](C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCCCC1)c1ccc(O[P@@](=O)([O-])O)cc1	ZINC000026739396	561817875	/nfs/dbraw/zinc/81/78/75/561817875.db2.gz	APNLJGQOABCEJE-WMZOPIPTSA-N	-1	2	541.498	-0.610	1	0		KBAFLM
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)OCc1cccc(N)c1)C(=O)N[C@@H](CC(N)=O)C(N)=O	ZINC000027108139	561840725	/nfs/dbraw/zinc/84/07/25/561840725.db2.gz	NIOCFHRLKNWSBD-RJCMWMPSSA-N	-1	2	636.599	-0.046	1	0		KBAFLM
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)OCc1cccc(N)c1)C(=O)N[C@@H](CC(N)=O)C(N)=O	ZINC000027108139	561840723	/nfs/dbraw/zinc/84/07/23/561840723.db2.gz	NIOCFHRLKNWSBD-RJCMWMPSSA-N	-1	2	636.599	-0.046	1	0		KBAFLM
CCCCN(CC(N)=O)C(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O)C(C)C	ZINC000027430764	561859199	/nfs/dbraw/zinc/85/91/99/561859199.db2.gz	QNYRSZXCWGJTHG-BUVFEPMLSA-N	-1	2	585.595	-0.035	1	0		KBAFLM
CCCCN(CC(N)=O)C(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O)C(C)C	ZINC000027430764	561859197	/nfs/dbraw/zinc/85/91/97/561859197.db2.gz	QNYRSZXCWGJTHG-BUVFEPMLSA-N	-1	2	585.595	-0.035	1	0		KBAFLM
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](Cc2cn(CC(=O)[O-])c[nH+]2)C(=O)[O-])cc1	ZINC000027439743	561860626	/nfs/dbraw/zinc/86/06/26/561860626.db2.gz	WIYBYBVRQRKSMW-MRXNPFEDSA-N	-1	2	520.510	-0.073	1	0		KBAFLM
CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CCc1nn[nH]n1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000028232355	561909411	/nfs/dbraw/zinc/90/94/11/561909411.db2.gz	QUCDOKCXPUXENE-XHVFSLISSA-N	-1	2	659.745	-0.707	1	0		KBAFLM
CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)C	ZINC000028525444	561931368	/nfs/dbraw/zinc/93/13/68/561931368.db2.gz	YLOZHPWOAMIQAU-ZJZGAYNASA-N	-1	2	668.685	-0.434	1	0		KBAFLM
CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)C	ZINC000028525444	561931367	/nfs/dbraw/zinc/93/13/67/561931367.db2.gz	YLOZHPWOAMIQAU-ZJZGAYNASA-N	-1	2	668.685	-0.434	1	0		KBAFLM
CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O	ZINC000028525543	561931348	/nfs/dbraw/zinc/93/13/48/561931348.db2.gz	WSKURUMBWYJVSI-MLCQCVOFSA-N	-1	2	654.658	-0.777	1	0		KBAFLM
CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O	ZINC000028525543	561931347	/nfs/dbraw/zinc/93/13/47/561931347.db2.gz	WSKURUMBWYJVSI-MLCQCVOFSA-N	-1	2	654.658	-0.777	1	0		KBAFLM
CCCNC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)[C@H](Cc3ccc(O[P@](=O)([O-])O)cc3)NC(C)=O)C(=O)N12	ZINC000028768222	561960209	/nfs/dbraw/zinc/96/02/09/561960209.db2.gz	FIIDBKYVWFNQKJ-UFYCRDLUSA-N	-1	2	567.536	-0.255	1	0		KBAFLM
CCCNC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)[C@H](Cc3ccc(O[P@@](=O)([O-])O)cc3)NC(C)=O)C(=O)N12	ZINC000028768222	561960208	/nfs/dbraw/zinc/96/02/08/561960208.db2.gz	FIIDBKYVWFNQKJ-UFYCRDLUSA-N	-1	2	567.536	-0.255	1	0		KBAFLM
CCNC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)[C@H](Cc3ccc(O[P@](=O)([O-])O)cc3)NC(C)=O)C(=O)N12	ZINC000028768279	561960221	/nfs/dbraw/zinc/96/02/21/561960221.db2.gz	XTEQBWJFOMITGP-FHWLQOOXSA-N	-1	2	553.509	-0.645	1	0		KBAFLM
CCNC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)[C@H](Cc3ccc(O[P@@](=O)([O-])O)cc3)NC(C)=O)C(=O)N12	ZINC000028768279	561960218	/nfs/dbraw/zinc/96/02/18/561960218.db2.gz	XTEQBWJFOMITGP-FHWLQOOXSA-N	-1	2	553.509	-0.645	1	0		KBAFLM
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)[C@H](Cc3ccc(O[P@](=O)([O-])O)cc3)NC(C)=O)C(=O)N12)C(=O)NC	ZINC000028768649	561960467	/nfs/dbraw/zinc/96/04/67/561960467.db2.gz	KJBLQNIDTMESRP-UWMFPGJHSA-N	-1	2	652.642	-0.505	1	0		KBAFLM
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)[C@H](Cc3ccc(O[P@@](=O)([O-])O)cc3)NC(C)=O)C(=O)N12)C(=O)NC	ZINC000028768649	561960466	/nfs/dbraw/zinc/96/04/66/561960466.db2.gz	KJBLQNIDTMESRP-UWMFPGJHSA-N	-1	2	652.642	-0.505	1	0		KBAFLM
NC(=O)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)OCc1cccc(N)c1)C(N)=O	ZINC000037099214	562061603	/nfs/dbraw/zinc/06/16/03/562061603.db2.gz	XFCUYYUFEKZYMF-SDHOMARFSA-N	-1	2	686.615	-0.144	1	0		KBAFLM
NC(=O)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)OCc1cccc(N)c1)C(N)=O	ZINC000037099214	562061602	/nfs/dbraw/zinc/06/16/02/562061602.db2.gz	XFCUYYUFEKZYMF-SDHOMARFSA-N	-1	2	686.615	-0.144	1	0		KBAFLM
NC(=O)CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)/C=C/c1ccc(O[P@](=O)([O-])O)cc1)CC3)C(N)=O	ZINC000044307841	562654125	/nfs/dbraw/zinc/65/41/25/562654125.db2.gz	NBDPKWNJDKYQAG-WPNUYCOSSA-N	-1	2	599.537	-0.204	1	0		KBAFLM
NC(=O)CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)/C=C/c1ccc(O[P@@](=O)([O-])O)cc1)CC3)C(N)=O	ZINC000044307841	562654124	/nfs/dbraw/zinc/65/41/24/562654124.db2.gz	NBDPKWNJDKYQAG-WPNUYCOSSA-N	-1	2	599.537	-0.204	1	0		KBAFLM
CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N(CCC(C)C)CC(=O)N[C@@H](CC(C)C)C(N)=O	ZINC000049832993	562687355	/nfs/dbraw/zinc/68/73/55/562687355.db2.gz	LHKSHZDEESGOCR-HJOGWXRNSA-N	-1	2	670.701	-0.154	1	0		KBAFLM
CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N(CCC(C)C)CC(=O)N[C@@H](CC(C)C)C(N)=O	ZINC000049832993	562687354	/nfs/dbraw/zinc/68/73/54/562687354.db2.gz	LHKSHZDEESGOCR-HJOGWXRNSA-N	-1	2	670.701	-0.154	1	0		KBAFLM
CC(C)C[C@H](NC(=O)c1ccc2cc(O[P@](=O)([O-])O)ccc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O	ZINC000049833126	562687521	/nfs/dbraw/zinc/68/75/21/562687521.db2.gz	DTITVHKXPDQOPB-NRILADTPSA-N	-1	2	706.690	-0.452	1	0		KBAFLM
CC(C)C[C@H](NC(=O)c1ccc2cc(O[P@@](=O)([O-])O)ccc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O	ZINC000049833126	562687520	/nfs/dbraw/zinc/68/75/20/562687520.db2.gz	DTITVHKXPDQOPB-NRILADTPSA-N	-1	2	706.690	-0.452	1	0		KBAFLM
CCSCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O	ZINC000049833172	562687555	/nfs/dbraw/zinc/68/75/55/562687555.db2.gz	ZNMMDSGZHUAVES-VABKMULXSA-N	-1	2	688.741	-0.447	1	0		KBAFLM
CCSCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O	ZINC000049833172	562687554	/nfs/dbraw/zinc/68/75/54/562687554.db2.gz	ZNMMDSGZHUAVES-VABKMULXSA-N	-1	2	688.741	-0.447	1	0		KBAFLM
CS(=O)(=O)CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)/C=C/c1ccc(O[P@](=O)([O-])O)cc1)CC3)C(N)=O	ZINC000049841573	562688529	/nfs/dbraw/zinc/68/85/29/562688529.db2.gz	GNIZQNBAFKDVNQ-ZBWWTEJSSA-N	-1	2	634.604	-0.035	1	0		KBAFLM
CS(=O)(=O)CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)/C=C/c1ccc(O[P@@](=O)([O-])O)cc1)CC3)C(N)=O	ZINC000049841573	562688528	/nfs/dbraw/zinc/68/85/28/562688528.db2.gz	GNIZQNBAFKDVNQ-ZBWWTEJSSA-N	-1	2	634.604	-0.035	1	0		KBAFLM
CCCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O	ZINC000049844839	562688660	/nfs/dbraw/zinc/68/86/60/562688660.db2.gz	PXBASULHDNOLSM-VABKMULXSA-N	-1	2	656.674	-0.400	1	0		KBAFLM
CCCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O	ZINC000049844839	562688659	/nfs/dbraw/zinc/68/86/59/562688659.db2.gz	PXBASULHDNOLSM-VABKMULXSA-N	-1	2	656.674	-0.400	1	0		KBAFLM
COc1c(N2CC[NH2+]CC2)c(F)cc2c(=O)c(C(=O)OCC(=O)NC(P(=O)([O-])O)[P@](=O)([O-])O)cn(C3CC3)c21	ZINC000049878371	562690562	/nfs/dbraw/zinc/69/05/62/562690562.db2.gz	BLQZGBDHGLATOI-UHFFFAOYSA-N	-1	2	592.410	-0.194	1	0		KBAFLM
COc1c(N2CC[NH2+]CC2)c(F)cc2c(=O)c(C(=O)OCC(=O)NC(P(=O)([O-])O)[P@@](=O)([O-])O)cn(C3CC3)c21	ZINC000049878371	562690561	/nfs/dbraw/zinc/69/05/61/562690561.db2.gz	BLQZGBDHGLATOI-UHFFFAOYSA-N	-1	2	592.410	-0.194	1	0		KBAFLM
CCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O	ZINC000049888937	562691648	/nfs/dbraw/zinc/69/16/48/562691648.db2.gz	SAKPWDRJMBGKNH-FKBYEOEOSA-N	-1	2	642.647	-0.790	1	0		KBAFLM
CCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O	ZINC000049888937	562691647	/nfs/dbraw/zinc/69/16/47/562691647.db2.gz	SAKPWDRJMBGKNH-FKBYEOEOSA-N	-1	2	642.647	-0.790	1	0		KBAFLM
CCCCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O	ZINC000049898483	562692568	/nfs/dbraw/zinc/69/25/68/562692568.db2.gz	OPLBMUWUMZLPMO-HJOGWXRNSA-N	-1	2	670.701	-0.009	1	0		KBAFLM
CCCCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O	ZINC000049898483	562692567	/nfs/dbraw/zinc/69/25/67/562692567.db2.gz	OPLBMUWUMZLPMO-HJOGWXRNSA-N	-1	2	670.701	-0.009	1	0		KBAFLM
CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N(CCCCF)CC(=O)N[C@@H](CC(C)C)C(N)=O	ZINC000049899560	562693239	/nfs/dbraw/zinc/69/32/39/562693239.db2.gz	HMXVTNUXDWSFKK-VABKMULXSA-N	-1	2	674.664	-0.450	1	0		KBAFLM
CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N(CCCCF)CC(=O)N[C@@H](CC(C)C)C(N)=O	ZINC000049899560	562693238	/nfs/dbraw/zinc/69/32/38/562693238.db2.gz	HMXVTNUXDWSFKK-VABKMULXSA-N	-1	2	674.664	-0.450	1	0		KBAFLM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nn[n-]n1)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000058638430	562701155	/nfs/dbraw/zinc/70/11/55/562701155.db2.gz	FZZOBXKGDCMGAL-NAJARDBOSA-N	-1	2	722.804	-0.255	1	0	in-vitro	KBAFLM
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[P@](=O)([O-])O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000071280781	562716585	/nfs/dbraw/zinc/71/65/85/562716585.db2.gz	YGQLHBBLHAXKIS-JMMIECQRSA-N	-1	2	583.579	-0.665	1	0		KBAFLM
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[P@@](=O)([O-])O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000071280781	562716584	/nfs/dbraw/zinc/71/65/84/562716584.db2.gz	YGQLHBBLHAXKIS-JMMIECQRSA-N	-1	2	583.579	-0.665	1	0		KBAFLM
CC(=O)N[C@@H](CO[P@](=O)([O-])O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000071295275	562717217	/nfs/dbraw/zinc/71/72/17/562717217.db2.gz	IQWJFSGEHQESEA-TUFLPTIASA-N	-1	2	583.579	-0.665	1	0		KBAFLM
CC(=O)N[C@@H](CO[P@@](=O)([O-])O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000071295275	562717216	/nfs/dbraw/zinc/71/72/16/562717216.db2.gz	IQWJFSGEHQESEA-TUFLPTIASA-N	-1	2	583.579	-0.665	1	0		KBAFLM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H]([NH3+])CNC(=O)c1nn[n-]n1)C(C)C)C(=O)NC[C@@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072113982	562722562	/nfs/dbraw/zinc/72/25/62/562722562.db2.gz	FZZOBXKGDCMGAL-IUVSGJEMSA-N	-1	2	722.804	-0.255	1	0		KBAFLM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H]([NH3+])CNC(=O)c1nn[n-]n1)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072113983	562722546	/nfs/dbraw/zinc/72/25/46/562722546.db2.gz	FZZOBXKGDCMGAL-MJQNYGCISA-N	-1	2	722.804	-0.255	1	0		KBAFLM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nn[n-]n1)C(C)C)C(=O)NC[C@@](O)(Cc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072113986	562722554	/nfs/dbraw/zinc/72/25/54/562722554.db2.gz	OZRARQSFOOEUNQ-YSMVNVOVSA-N	-1	2	708.777	-0.645	1	0		KBAFLM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nn[n-]n1)C(C)C)C(=O)NC[C@](O)(Cc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072113987	562722567	/nfs/dbraw/zinc/72/25/67/562722567.db2.gz	OZRARQSFOOEUNQ-FMNMDZGISA-N	-1	2	708.777	-0.645	1	0		KBAFLM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nn[n-]n1)C(C)C)C(=O)NC[C@@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072113988	562722542	/nfs/dbraw/zinc/72/25/42/562722542.db2.gz	FZZOBXKGDCMGAL-GAQVVXLESA-N	-1	2	722.804	-0.255	1	0		KBAFLM
CCCCCC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NC)C(C)C	ZINC000072127028	562725649	/nfs/dbraw/zinc/72/56/49/562725649.db2.gz	MQESNGDSOACBRT-SKPFHBQLSA-N	-1	2	642.647	-0.871	1	0		KBAFLM
CCCCCC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NC)C(C)C	ZINC000072127028	562725648	/nfs/dbraw/zinc/72/56/48/562725648.db2.gz	MQESNGDSOACBRT-SKPFHBQLSA-N	-1	2	642.647	-0.871	1	0		KBAFLM
CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O[P@](=O)([O-])O)cc2)NC(=O)CCCCCCNC1=O	ZINC000072127034	562725630	/nfs/dbraw/zinc/72/56/30/562725630.db2.gz	YQRPQEFPOOKAAB-JPMIEVGJSA-N	-1	2	682.712	-0.093	1	0		KBAFLM
CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)NC(=O)CCCCCCNC1=O	ZINC000072127034	562725629	/nfs/dbraw/zinc/72/56/29/562725629.db2.gz	YQRPQEFPOOKAAB-JPMIEVGJSA-N	-1	2	682.712	-0.093	1	0		KBAFLM
CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[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)N[C@H](C(=O)[O-])C(C)C)C(C)C	ZINC000095540750	562755939	/nfs/dbraw/zinc/75/59/39/562755939.db2.gz	LBYOVEXRSFPIJR-CWWDYWKGSA-N	-1	2	824.937	-0.539	1	0		KBAFLM
CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O[P@](=O)([O-])O)cc2)NC(=O)CCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O	ZINC000095547489	562758777	/nfs/dbraw/zinc/75/87/77/562758777.db2.gz	HWLWTXLSPMBBBR-IJUWOWPVSA-N	-1	2	779.829	-0.102	1	0		KBAFLM
CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)NC(=O)CCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O	ZINC000095547489	562758776	/nfs/dbraw/zinc/75/87/76/562758776.db2.gz	HWLWTXLSPMBBBR-IJUWOWPVSA-N	-1	2	779.829	-0.102	1	0		KBAFLM
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4c(-c5ccc(Cl)cc5)nc5c4ncnc5N)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1	ZINC000095547902	562758976	/nfs/dbraw/zinc/75/89/76/562758976.db2.gz	CVPSCMQKXDIEIC-UVRDFTAXSA-O	-1	2	774.981	-0.696	1	0		KBAFLM
O=C(NC[C@H](O)C[n+]1cccc(CC(O)(P(=O)([O-])O)[P@](=O)([O-])O)c1)c1cc2ccccc2oc1=O	ZINC000095586891	562774099	/nfs/dbraw/zinc/77/40/99/562774099.db2.gz	HLFRDWZXTDZWJI-HNNXBMFYSA-O	-1	2	529.355	-0.585	1	0		KBAFLM
O=C(NC[C@H](O)C[n+]1cccc(CC(O)(P(=O)([O-])O)[P@@](=O)([O-])O)c1)c1cc2ccccc2oc1=O	ZINC000095586891	562774098	/nfs/dbraw/zinc/77/40/98/562774098.db2.gz	HLFRDWZXTDZWJI-HNNXBMFYSA-O	-1	2	529.355	-0.585	1	0		KBAFLM
O=C(NC[C@@H](O)C[n+]1cccc(CC(O)(P(=O)([O-])O)[P@](=O)([O-])O)c1)c1cc2ccccc2oc1=O	ZINC000095586892	562774116	/nfs/dbraw/zinc/77/41/16/562774116.db2.gz	HLFRDWZXTDZWJI-OAHLLOKOSA-O	-1	2	529.355	-0.585	1	0		KBAFLM
O=C(NC[C@@H](O)C[n+]1cccc(CC(O)(P(=O)([O-])O)[P@@](=O)([O-])O)c1)c1cc2ccccc2oc1=O	ZINC000095586892	562774115	/nfs/dbraw/zinc/77/41/15/562774115.db2.gz	HLFRDWZXTDZWJI-OAHLLOKOSA-O	-1	2	529.355	-0.585	1	0		KBAFLM
CC(C)[C@H]1NC(=O)[C@H](Cc2ccc(O[P@](=O)([O-])O)cc2)NC(=O)CCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O	ZINC000095606459	562782114	/nfs/dbraw/zinc/78/21/14/562782114.db2.gz	HWLWTXLSPMBBBR-SBROXDMYSA-N	-1	2	779.829	-0.102	1	0		KBAFLM
CC(C)[C@H]1NC(=O)[C@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)NC(=O)CCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O	ZINC000095606459	562782113	/nfs/dbraw/zinc/78/21/13/562782113.db2.gz	HWLWTXLSPMBBBR-SBROXDMYSA-N	-1	2	779.829	-0.102	1	0		KBAFLM
CC(=O)N[C@H]1CCCCNC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O[P@](=O)([O-])O)cc2)NC1=O	ZINC000095606461	562782130	/nfs/dbraw/zinc/78/21/30/562782130.db2.gz	KCSWZWCIACSYPO-BXURBOKHSA-N	-1	2	836.881	-0.987	1	0		KBAFLM
CC(=O)N[C@H]1CCCCNC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)NC1=O	ZINC000095606461	562782129	/nfs/dbraw/zinc/78/21/29/562782129.db2.gz	KCSWZWCIACSYPO-BXURBOKHSA-N	-1	2	836.881	-0.987	1	0		KBAFLM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nn[nH]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	562782178	/nfs/dbraw/zinc/78/21/78/562782178.db2.gz	IOHHQCLTBSFSAT-WBAQKLHDSA-N	-1	2	752.786	-0.948	1	0		KBAFLM
Cn1ccc(C(=O)NCCCN(CCCCN(CCCNC(=O)c2ccn(C)c(=O)c2O)C(=O)c2cccc(=O)n2O)C(=O)c2cccc(=O)n2[O-])c(O)c1=O	ZINC000095611280	562784921	/nfs/dbraw/zinc/78/49/21/562784921.db2.gz	QWVVHHXTZIGCEP-UHFFFAOYSA-N	-1	2	778.776	-0.702	1	0		KBAFLM
CC(=S)N[C@@H]1CCCCNC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O[P@](=O)([O-])O)cc2)NC1=O	ZINC000095612487	562785567	/nfs/dbraw/zinc/78/55/67/562785567.db2.gz	HWIHFQSDJBSOLW-WOMNCXHOSA-N	-1	2	838.922	-0.576	1	0		KBAFLM
CC(=S)N[C@@H]1CCCCNC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)NC1=O	ZINC000095612487	562785566	/nfs/dbraw/zinc/78/55/66/562785566.db2.gz	HWIHFQSDJBSOLW-WOMNCXHOSA-N	-1	2	838.922	-0.576	1	0		KBAFLM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O	ZINC000095613760	562786486	/nfs/dbraw/zinc/78/64/86/562786486.db2.gz	VWOVZHWVHNEVEF-VVPQYXBXSA-N	-1	2	803.807	-0.878	1	0		KBAFLM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O	ZINC000095613760	562786485	/nfs/dbraw/zinc/78/64/85/562786485.db2.gz	VWOVZHWVHNEVEF-VVPQYXBXSA-N	-1	2	803.807	-0.878	1	0		KBAFLM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O	ZINC000095614532	562786676	/nfs/dbraw/zinc/78/66/76/562786676.db2.gz	FAJWFKWBHUJFGG-YIWHDNQYSA-N	-1	2	833.833	-0.381	1	0		KBAFLM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O	ZINC000095614532	562786675	/nfs/dbraw/zinc/78/66/75/562786675.db2.gz	FAJWFKWBHUJFGG-YIWHDNQYSA-N	-1	2	833.833	-0.381	1	0		KBAFLM
CC(C)[C@H]1NC(=O)[C@H](Cc2ccc(O[P@](=O)([O-])O)cc2)NC(=O)OCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O	ZINC000095614694	562786837	/nfs/dbraw/zinc/78/68/37/562786837.db2.gz	IFOJZLPAQJIDJH-BJPVBTOCSA-N	-1	2	781.801	-0.272	1	0		KBAFLM
CC(C)[C@H]1NC(=O)[C@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)NC(=O)OCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O	ZINC000095614694	562786836	/nfs/dbraw/zinc/78/68/36/562786836.db2.gz	IFOJZLPAQJIDJH-BJPVBTOCSA-N	-1	2	781.801	-0.272	1	0		KBAFLM
O=C([O-])[C@H](CNC(=O)c1ccc(CCC(=O)NC2=[NH+]CCCN2)s1)[N-]S(=O)(=O)CC(F)(F)F	ZINC000096299883	562796200	/nfs/dbraw/zinc/79/62/00/562796200.db2.gz	QKXOSKAHSHXRAG-NSHDSACASA-N	-1	2	513.520	-0.189	1	0		KBAFLM
NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O[P@](=O)([O-])O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O	ZINC000096307585	562796349	/nfs/dbraw/zinc/79/63/49/562796349.db2.gz	SZRYMMKXTGVKTD-KRCBVYEFSA-N	-1	2	839.865	-0.038	1	0		KBAFLM
NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O	ZINC000096307585	562796348	/nfs/dbraw/zinc/79/63/48/562796348.db2.gz	SZRYMMKXTGVKTD-KRCBVYEFSA-N	-1	2	839.865	-0.038	1	0		KBAFLM
NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O[P@](=O)([O-])O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O	ZINC000096307586	562796362	/nfs/dbraw/zinc/79/63/62/562796362.db2.gz	TYGHMNBMLZMNPC-LJWNLINESA-N	-1	2	828.842	-0.710	1	0		KBAFLM
NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O	ZINC000096307586	562796361	/nfs/dbraw/zinc/79/63/61/562796361.db2.gz	TYGHMNBMLZMNPC-LJWNLINESA-N	-1	2	828.842	-0.710	1	0		KBAFLM
CCCCC[C@H](NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O	ZINC000103247403	562819988	/nfs/dbraw/zinc/81/99/88/562819988.db2.gz	CYSZDFQWJQNTLR-BZSNNMDCSA-N	-1	2	543.514	-0.884	1	0		KBAFLM
CCCCC[C@H](NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O	ZINC000103247403	562819987	/nfs/dbraw/zinc/81/99/87/562819987.db2.gz	CYSZDFQWJQNTLR-BZSNNMDCSA-N	-1	2	543.514	-0.884	1	0		KBAFLM
Nc1nc2c(nc(Br)n2CC[NH+](CCOCC[P@](=O)([O-])O)CCP(=O)([O-])O)c(=O)[nH]1	ZINC000221703065	562879132	/nfs/dbraw/zinc/87/91/32/562879132.db2.gz	SOLMOPYEHRVMNR-UHFFFAOYSA-N	-1	2	533.213	-0.862	1	0		KBAFLM
Nc1nc2c(nc(Br)n2CC[NH+](CCOCC[P@@](=O)([O-])O)CCP(=O)([O-])O)c(=O)[nH]1	ZINC000221703065	562879131	/nfs/dbraw/zinc/87/91/31/562879131.db2.gz	SOLMOPYEHRVMNR-UHFFFAOYSA-N	-1	2	533.213	-0.862	1	0		KBAFLM
Nc1nc2c(nc(Br)n2CC[N@@H+](CCOCCP(=O)([O-])O)CCP(=O)([O-])O)c(=O)[nH]1	ZINC000221703065	562879130	/nfs/dbraw/zinc/87/91/30/562879130.db2.gz	SOLMOPYEHRVMNR-UHFFFAOYSA-N	-1	2	533.213	-0.862	1	0		KBAFLM
Nc1nc2c(nc(Br)n2CC[N@H+](CCOCCP(=O)([O-])O)CCP(=O)([O-])O)c(=O)[nH]1	ZINC000221703065	562879129	/nfs/dbraw/zinc/87/91/29/562879129.db2.gz	SOLMOPYEHRVMNR-UHFFFAOYSA-N	-1	2	533.213	-0.862	1	0		KBAFLM
CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000653804958	562913589	/nfs/dbraw/zinc/91/35/89/562913589.db2.gz	CMVUIRHMTVLTIT-NSXWQBIQSA-N	-1	2	617.596	-0.086	1	0		KBAFLM
CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000653804958	562913588	/nfs/dbraw/zinc/91/35/88/562913588.db2.gz	CMVUIRHMTVLTIT-NSXWQBIQSA-N	-1	2	617.596	-0.086	1	0		KBAFLM