smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)c1cc(NC(=O)C[NH+](C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000003932034	560191594	/nfs/dbraw/zinc/19/15/94/560191594.db2.gz	CTFJMTPWQZXWGH-ISIOAQNYSA-N	0	2	557.604	-0.313	1	30	in-vitro	KBEFLN
COc1ccc(S(=O)(=O)N2CC(O)CN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1	ZINC000013781069	561729247	/nfs/dbraw/zinc/72/92/47/561729247.db2.gz	CMBPIMDJJHAVBX-UHFFFAOYSA-N	0	2	501.539	-0.409	1	30		KBEFLN
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(N)nc(N)[nH+]4)CS[C@@H]23)c(Cl)s1	ZINC000026254457	561774742	/nfs/dbraw/zinc/77/47/42/561774742.db2.gz	BTFVJCWCZKMABO-NFRZWROJSA-N	0	2	544.000	0.000	1	30		KBEFLN
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(N)nc(N)[nH+]4)CS[C@H]23)c(Cl)s1	ZINC000026254464	561774672	/nfs/dbraw/zinc/77/46/72/561774672.db2.gz	BTFVJCWCZKMABO-MRPZLCRDSA-N	0	2	544.000	0.000	1	30		KBEFLN
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(N)nc(N)[nH+]4)CS[C@@H]23)c(Cl)s1	ZINC000026254472	561774715	/nfs/dbraw/zinc/77/47/15/561774715.db2.gz	BTFVJCWCZKMABO-UHFIOWSQSA-N	0	2	544.000	0.000	1	30		KBEFLN
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(N)nc(N)[nH+]4)CS[C@H]23)c(Cl)s1	ZINC000026254479	561774720	/nfs/dbraw/zinc/77/47/20/561774720.db2.gz	BTFVJCWCZKMABO-IWBJZEOTSA-N	0	2	544.000	0.000	1	30		KBEFLN
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(N)nc(N)[nH+]4)CS[C@@H]23)cs1	ZINC000026266823	561776360	/nfs/dbraw/zinc/77/63/60/561776360.db2.gz	BDTGVDOBXGZBKD-LXCVBCEOSA-N	0	2	509.555	-0.654	1	30		KBEFLN
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(N)nc(N)[nH+]4)CS[C@H]23)cs1	ZINC000026266831	561776373	/nfs/dbraw/zinc/77/63/73/561776373.db2.gz	BDTGVDOBXGZBKD-ZYJPBGQPSA-N	0	2	509.555	-0.654	1	30		KBEFLN
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(N)nc(N)[nH+]4)CS[C@@H]23)cs1	ZINC000026266838	561776320	/nfs/dbraw/zinc/77/63/20/561776320.db2.gz	BDTGVDOBXGZBKD-CUHMSSRDSA-N	0	2	509.555	-0.654	1	30		KBEFLN
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(N)nc(N)[nH+]4)CS[C@H]23)cs1	ZINC000026266843	561776571	/nfs/dbraw/zinc/77/65/71/561776571.db2.gz	BDTGVDOBXGZBKD-PFTVDVJESA-N	0	2	509.555	-0.654	1	30		KBEFLN
Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1	ZINC000029480107	562027118	/nfs/dbraw/zinc/02/71/18/562027118.db2.gz	ONZVTUMZHXUDKW-FQEVSTJZSA-N	0	2	619.686	-0.576	1	30		KBEFLN
Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1	ZINC000029480107	562027117	/nfs/dbraw/zinc/02/71/17/562027117.db2.gz	ONZVTUMZHXUDKW-FQEVSTJZSA-N	0	2	619.686	-0.576	1	30		KBEFLN
Cc1ccc(S(=O)(=O)[N-]C(=O)NCC(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1	ZINC000029480123	562027141	/nfs/dbraw/zinc/02/71/41/562027141.db2.gz	VZTIZDDGTVCZSD-IBGZPJMESA-N	0	2	605.659	-0.966	1	30		KBEFLN
Cc1ccc(S(=O)(=O)[N-]C(=O)NCC(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1	ZINC000029480123	562027140	/nfs/dbraw/zinc/02/71/40/562027140.db2.gz	VZTIZDDGTVCZSD-IBGZPJMESA-N	0	2	605.659	-0.966	1	30		KBEFLN
C[C@H]1c2ccc(NC(=O)C[NH+](C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000040741392	562079210	/nfs/dbraw/zinc/07/92/10/562079210.db2.gz	VFQAETIAQPBJDZ-ARJQZOJPSA-N	0	2	544.561	-0.848	1	30		KBEFLN
C[C@H]1c2ccc(NC(=O)C[NH+](C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000040741393	562079193	/nfs/dbraw/zinc/07/91/93/562079193.db2.gz	VFQAETIAQPBJDZ-VWRDRILKSA-N	0	2	544.561	-0.848	1	30		KBEFLN
C[C@H]1c2ccc(NC(=O)C[NH+](C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000040741394	562079251	/nfs/dbraw/zinc/07/92/51/562079251.db2.gz	VFQAETIAQPBJDZ-GZTMYYQGSA-N	0	2	544.561	-0.848	1	30		KBEFLN
C[C@H]1c2ccc(NC(=O)C[NH+](C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000040741395	562079234	/nfs/dbraw/zinc/07/92/34/562079234.db2.gz	VFQAETIAQPBJDZ-LFJDSDLTSA-N	0	2	544.561	-0.848	1	30		KBEFLN
C=CCOC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CCCNC(=[NH2+])NC(=O)NC)NC(C)=O)C(=O)[O-]	ZINC000044351945	562654934	/nfs/dbraw/zinc/65/49/34/562654934.db2.gz	RPCAFFCBAGRPKK-ACRUOGEOSA-N	0	2	589.650	-0.517	1	30		KBEFLN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O	ZINC000044387166	562656089	/nfs/dbraw/zinc/65/60/89/562656089.db2.gz	RQAVKMXDGHWLGD-BFNSABJLSA-N	0	2	532.539	-0.703	1	30	in-vitro	KBEFLN
CNc1nc(I)nc2c1ncn2[C@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC)[C@@H](O)[C@H]1O	ZINC000049767687	562677679	/nfs/dbraw/zinc/67/76/79/562677679.db2.gz	NBDDPEBCWUEYHK-YJIKMKJUSA-N	0	2	617.448	-0.610	1	30		KBEFLN
CNc1nc(I)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC)[C@@H](O)[C@H]1O	ZINC000049767690	562677668	/nfs/dbraw/zinc/67/76/68/562677668.db2.gz	NBDDPEBCWUEYHK-JVEUSOJLSA-N	0	2	617.448	-0.610	1	30		KBEFLN
CCCCC#Cc1nc2c(ncn2[C@H]2O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049802421	562685660	/nfs/dbraw/zinc/68/56/60/562685660.db2.gz	NHAUWNFNNPFQTH-MPGSHLCKSA-N	0	2	557.655	-0.132	1	30		KBEFLN
CCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049802422	562685654	/nfs/dbraw/zinc/68/56/54/562685654.db2.gz	NHAUWNFNNPFQTH-PPZZINOQSA-N	0	2	557.655	-0.132	1	30		KBEFLN
CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1ccccc1N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(N)=O	ZINC000049844761	562688588	/nfs/dbraw/zinc/68/85/88/562688588.db2.gz	NIJDJHUMUHCEDQ-CLVFVUFYSA-N	0	2	732.817	-0.975	1	30		KBEFLN
C[NH+](C)CC(=O)Nc1cc(F)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2	ZINC000073257525	562736993	/nfs/dbraw/zinc/73/69/93/562736993.db2.gz	APYKLKLMTSYJAU-DQNUIZSNSA-N	0	2	532.525	-0.240	1	30		KBEFLN
C=C[C@@H]1[C@H](CC(=O)[O-])C(C(=O)OC)=CC2(CCCC2)[C@H]1O[C@]1(CO)O[C@H](CO)[C@]23OC(CCCO)=C4[NH2+]C=CC4=C2CC[C@@]1(O)[C@H]3O	ZINC000085507225	291621235	/nfs/dbraw/zinc/62/12/35/291621235.db2.gz	CXKNIAHBQIUSCN-UWLZXCKWSA-N	0	2	658.721	-0.482	1	30	biogenic,in-vitro	KBEFLN
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]34OC(CCO)=C5[NH2+]C(CC)=CC5=C3CC[C@@]2(O)[C@H]4O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507249	291621217	/nfs/dbraw/zinc/62/12/17/291621217.db2.gz	XMRKWDKAJWMQFG-CERWRAQSSA-N	0	2	588.630	-0.842	1	30	biogenic,in-vitro	KBEFLN
C=C[C@@H]1[C@H](CC(=O)[O-])C(C(=O)OC)=CC2(CCCC2)[C@H]1O[C@@H]1O[C@H](CO)[C@]2(C=C3C=C[NH2+]C3=C(CCO)O2)[C@H](O)[C@H]1O	ZINC000085507337	291621227	/nfs/dbraw/zinc/62/12/27/291621227.db2.gz	RVWIECJVIKJRFB-CQEOOFCESA-N	0	2	588.630	-0.769	1	30	biogenic,in-vitro	KBEFLN
CCCC[NH2+][C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O	ZINC000095610278	562784257	/nfs/dbraw/zinc/78/42/57/562784257.db2.gz	PURQPLXPSRNFFZ-IHZBLBIESA-N	0	2	801.910	-0.391	1	30		KBEFLN
COc1cc([C@@H]2[NH2+][C@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C)Cc3c4ccccc4[nH]c32)cc(OC)c1O	ZINC000095612790	562785823	/nfs/dbraw/zinc/78/58/23/562785823.db2.gz	VYHYWNDKFGEJDL-VQVMIVEFSA-N	0	2	795.851	-0.666	1	30		KBEFLN
COc1cc([C@@H]2[NH2+][C@@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C)Cc3c4ccccc4[nH]c32)cc(OC)c1O	ZINC000095612791	562785828	/nfs/dbraw/zinc/78/58/28/562785828.db2.gz	VYHYWNDKFGEJDL-QDFBQLGHSA-N	0	2	795.851	-0.666	1	30		KBEFLN
COc1cc([C@H]2[NH2+][C@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C)Cc3c4ccccc4[nH]c32)cc(OC)c1O	ZINC000095612792	562785846	/nfs/dbraw/zinc/78/58/46/562785846.db2.gz	VYHYWNDKFGEJDL-PGCHPVLQSA-N	0	2	795.851	-0.666	1	30		KBEFLN
COc1cc([C@H]2[NH2+][C@@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C)Cc3c4ccccc4[nH]c32)cc(OC)c1O	ZINC000095612793	562785834	/nfs/dbraw/zinc/78/58/34/562785834.db2.gz	VYHYWNDKFGEJDL-YVAAILABSA-N	0	2	795.851	-0.666	1	30		KBEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSCCO)[C@H]3[C@H](O)[C@@H]12	ZINC000100754362	562807566	/nfs/dbraw/zinc/80/75/66/562807566.db2.gz	CEMSZJLOIYPYGF-UNYFSSILSA-N	0	2	520.560	-0.799	1	30		KBEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSCCO)[C@H]3[C@H](O)[C@H]12	ZINC000100754365	562807597	/nfs/dbraw/zinc/80/75/97/562807597.db2.gz	CEMSZJLOIYPYGF-UGTLXUGVSA-N	0	2	520.560	-0.799	1	30		KBEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSCCO)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754369	562807589	/nfs/dbraw/zinc/80/75/89/562807589.db2.gz	CEMSZJLOIYPYGF-XKZJRHFXSA-N	0	2	520.560	-0.799	1	30		KBEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSCCO)[C@@H]3[C@H](O)[C@H]12	ZINC000100754373	562807644	/nfs/dbraw/zinc/80/76/44/562807644.db2.gz	CEMSZJLOIYPYGF-KVQNNLNTSA-N	0	2	520.560	-0.799	1	30		KBEFLN
CN(C)c1cc(NC(=O)C[NH+](C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100789160	562807995	/nfs/dbraw/zinc/80/79/95/562807995.db2.gz	JTNZRCFNDUJNID-ISIOAQNYSA-N	0	2	557.604	-0.313	1	30		KBEFLN
CN(C)c1cc(NC(=O)C[NH+](C)C)c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100789163	562807960	/nfs/dbraw/zinc/80/79/60/562807960.db2.gz	JTNZRCFNDUJNID-SSIBWCELSA-N	0	2	557.604	-0.313	1	30		KBEFLN
CN(C)c1cc(NC(=O)C[NH+](C)C)c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100789164	562807972	/nfs/dbraw/zinc/80/79/72/562807972.db2.gz	JTNZRCFNDUJNID-JFLYLJPZSA-N	0	2	557.604	-0.313	1	30		KBEFLN
CN(C)c1cc(NC(=O)C[NH+](C)C)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100789166	562807966	/nfs/dbraw/zinc/80/79/66/562807966.db2.gz	JTNZRCFNDUJNID-WXJIZGHZSA-N	0	2	557.604	-0.313	1	30		KBEFLN
CN(C)c1cc(NC(=O)CN2CCOCC2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O	ZINC000100789366	562807976	/nfs/dbraw/zinc/80/79/76/562807976.db2.gz	NFNYRDKNQFFOJC-AXFQPOKPSA-N	0	2	599.641	-0.699	1	30		KBEFLN
CN(C)c1cc(NC(=O)CN2CCOCC2)c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O	ZINC000100789368	562807980	/nfs/dbraw/zinc/80/79/80/562807980.db2.gz	NFNYRDKNQFFOJC-UAGKTBOXSA-N	0	2	599.641	-0.699	1	30		KBEFLN
CN(C)c1cc(NC(=O)CN2CCOCC2)c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O	ZINC000100789369	562807986	/nfs/dbraw/zinc/80/79/86/562807986.db2.gz	NFNYRDKNQFFOJC-OKYWTRNGSA-N	0	2	599.641	-0.699	1	30		KBEFLN
CN(C)c1cc(NC(=O)CN2CCOCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O	ZINC000100789371	562807953	/nfs/dbraw/zinc/80/79/53/562807953.db2.gz	NFNYRDKNQFFOJC-WOTXACPJSA-N	0	2	599.641	-0.699	1	30		KBEFLN
CN(C)c1cc(NC=O)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O	ZINC000100805950	562808049	/nfs/dbraw/zinc/80/80/49/562808049.db2.gz	MPMSQAABFUIUGI-ITMRBWJXSA-N	0	2	500.508	-0.402	1	30		KBEFLN
C[NH+](C)CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2	ZINC000100872928	562808382	/nfs/dbraw/zinc/80/83/82/562808382.db2.gz	AGPFPYUVVJNIEA-CLPWGHEBSA-N	0	2	514.535	-0.379	1	30		KBEFLN
C[NH+](C)CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@H]1C2	ZINC000100872930	562808380	/nfs/dbraw/zinc/80/83/80/562808380.db2.gz	AGPFPYUVVJNIEA-PCYPVQHUSA-N	0	2	514.535	-0.379	1	30		KBEFLN
CC[NH+](CC)CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000101472516	562810886	/nfs/dbraw/zinc/81/08/86/562810886.db2.gz	CKMWEPUUHZPWCQ-AGUQABAASA-N	0	2	572.615	-0.067	1	30		KBEFLN
CC[NH+](CC)CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000101472520	562810929	/nfs/dbraw/zinc/81/09/29/562810929.db2.gz	CKMWEPUUHZPWCQ-SIOUMGEZSA-N	0	2	572.615	-0.067	1	30		KBEFLN
CC[NH+](CC)CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]1[C@H]2C	ZINC000101472522	562810903	/nfs/dbraw/zinc/81/09/03/562810903.db2.gz	CKMWEPUUHZPWCQ-PYTLKIAHSA-N	0	2	572.615	-0.067	1	30		KBEFLN
CC[NH+](CC)CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]1[C@H]2C	ZINC000101472525	562810933	/nfs/dbraw/zinc/81/09/33/562810933.db2.gz	CKMWEPUUHZPWCQ-GMKQTANNSA-N	0	2	572.615	-0.067	1	30		KBEFLN
CC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@@H]1C2	ZINC000101476297	562810899	/nfs/dbraw/zinc/81/08/99/562810899.db2.gz	RORBMXPCOWZERZ-GSFHAFSHSA-N	0	2	514.535	-0.012	1	30		KBEFLN
CC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@H]1C2	ZINC000101476299	562810925	/nfs/dbraw/zinc/81/09/25/562810925.db2.gz	RORBMXPCOWZERZ-FNIINHEVSA-N	0	2	514.535	-0.012	1	30		KBEFLN
CC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2	ZINC000101476302	562810917	/nfs/dbraw/zinc/81/09/17/562810917.db2.gz	RORBMXPCOWZERZ-LTIXMIGUSA-N	0	2	514.535	-0.012	1	30		KBEFLN
CC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@H]1C2	ZINC000101476304	562810938	/nfs/dbraw/zinc/81/09/38/562810938.db2.gz	RORBMXPCOWZERZ-OXLSRCBUSA-N	0	2	514.535	-0.012	1	30		KBEFLN
C[NH+](C)CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@@H]1C2	ZINC000102144580	562812724	/nfs/dbraw/zinc/81/27/24/562812724.db2.gz	AGPFPYUVVJNIEA-JWHCVSOSSA-N	0	2	514.535	-0.379	1	30		KBEFLN
C[NH+](C)CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@H]1C2	ZINC000102144586	562812738	/nfs/dbraw/zinc/81/27/38/562812738.db2.gz	AGPFPYUVVJNIEA-DBDZWYMHSA-N	0	2	514.535	-0.379	1	30		KBEFLN
CN(C)c1cc(NC(=O)Cn2cc[nH+]c2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000102185841	562812855	/nfs/dbraw/zinc/81/28/55/562812855.db2.gz	BWEFLEHTYCJLDQ-ZJCNWGJPSA-N	0	2	580.598	-0.135	1	30		KBEFLN
CN(C)c1cc(NC(=O)Cn2cc[nH+]c2)c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000102185846	562812865	/nfs/dbraw/zinc/81/28/65/562812865.db2.gz	BWEFLEHTYCJLDQ-PDDXMOBTSA-N	0	2	580.598	-0.135	1	30		KBEFLN
CN(C)c1cc(NC(=O)Cn2cc[nH+]c2)c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000102185854	562812880	/nfs/dbraw/zinc/81/28/80/562812880.db2.gz	BWEFLEHTYCJLDQ-ACEWQDKFSA-N	0	2	580.598	-0.135	1	30		KBEFLN
CN(C)c1cc(NC(=O)Cn2cc[nH+]c2)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000102185861	562812902	/nfs/dbraw/zinc/81/29/02/562812902.db2.gz	BWEFLEHTYCJLDQ-QFBSOPCBSA-N	0	2	580.598	-0.135	1	30		KBEFLN
C[C@H]1c2ccc(NC(=O)C[NH+]3CCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000102295324	562813151	/nfs/dbraw/zinc/81/31/51/562813151.db2.gz	MDPSAYWTDMCVDN-PYTLKIAHSA-N	0	2	570.599	-0.313	1	30		KBEFLN
C[C@H]1c2ccc(NC(=O)C[NH+]3CCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000102295327	562813137	/nfs/dbraw/zinc/81/31/37/562813137.db2.gz	MDPSAYWTDMCVDN-GMKQTANNSA-N	0	2	570.599	-0.313	1	30		KBEFLN
C[C@H]1c2ccc(NC(=O)C[NH+]3CCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000102295332	562813142	/nfs/dbraw/zinc/81/31/42/562813142.db2.gz	MDPSAYWTDMCVDN-AGUQABAASA-N	0	2	570.599	-0.313	1	30		KBEFLN
C[C@H]1c2ccc(NC(=O)C[NH+]3CCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000102295337	562813161	/nfs/dbraw/zinc/81/31/61/562813161.db2.gz	MDPSAYWTDMCVDN-SIOUMGEZSA-N	0	2	570.599	-0.313	1	30		KBEFLN
CC(=O)N[C@@H](CCCO/[NH+]=C/c1c[nH+]ccc1N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(N)=O	ZINC000299868461	562895158	/nfs/dbraw/zinc/89/51/58/562895158.db2.gz	RKMYJANJDQJEPD-ARHCPGRDSA-N	0	2	663.777	-0.721	1	30		KBEFLN
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)[O-])nn3)CC2)nc(N2CCOCC2)[nH+]1	ZINC000095568240	562766460	/nfs/dbraw/zinc/76/64/60/562766460.db2.gz	QTMLREUMRUJGAH-QFIPXVFZSA-N	0	2	630.707	-0.678	3	30		KBEFLN
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)[O-])nn3)CC2)[nH+]1	ZINC000095568240	562766459	/nfs/dbraw/zinc/76/64/59/562766459.db2.gz	QTMLREUMRUJGAH-QFIPXVFZSA-N	0	2	630.707	-0.678	3	30		KBEFLN