smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2CCN(C(=O)[C@H]([N-]S(=O)(=O)c3cccs3)C(C)C)CC2)cc1	ZINC000004787552	536688112	/nfs/dbraw/zinc/68/81/12/536688112.db2.gz	VNPMIHASKKBCRD-LJQANCHMSA-N	-1	3	437.587	2.408	50	10		IECAHM
CCOc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]23)c1[O-]	ZINC000248156620	556669481	/nfs/dbraw/zinc/66/94/81/556669481.db2.gz	ZELOXWZXUZMIEU-ZHSNQQFMSA-N	-1	3	440.452	2.093	50	10	biogenic,in-vitro	IECAHM
CN(C)S(=O)(=O)N1CCN(Cc2c([O-])ccc3cc(Br)ccc32)CC1	ZINC000026648286	557246215	/nfs/dbraw/zinc/24/62/15/557246215.db2.gz	BCPRUXUDQDHITR-UHFFFAOYSA-N	-1	3	428.352	2.232	50	10		IECAHM
COc1ccc(N2CCN(Cc3coc([O-])c(CN4CCSCC4)c3=O)CC2)cc1	ZINC000101410551	557284047	/nfs/dbraw/zinc/28/40/47/557284047.db2.gz	FHSCLNVZKUMQJQ-UHFFFAOYSA-N	-1	3	431.558	2.225	50	10		IECAHM
COc1ccc(N2CCN(Cc3coc(=O)c(CN4CCSCC4)c3[O-])CC2)cc1	ZINC000101410551	557284050	/nfs/dbraw/zinc/28/40/50/557284050.db2.gz	FHSCLNVZKUMQJQ-UHFFFAOYSA-N	-1	3	431.558	2.225	50	10		IECAHM
CCOc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]23)c1[O-]	ZINC000009972023	560211258	/nfs/dbraw/zinc/21/12/58/560211258.db2.gz	ZELOXWZXUZMIEU-YDSTWLSQSA-N	-1	3	440.452	2.093	50	10	biogenic,in-vitro	IECAHM
CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(OC)ccc2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000248199381	568919006	/nfs/dbraw/zinc/91/90/06/568919006.db2.gz	UGJJHDCNDKZJEW-ZSTWQFLISA-N	-1	3	438.480	2.470	50	10		IECAHM
CCCN1C(=O)C(=c2[n-]c(=O)c(=C3C=Cc4ccccc4N3CC)s2)SC1=S	ZINC000252671952	569210037	/nfs/dbraw/zinc/21/00/37/569210037.db2.gz	OSJKGYNRKWPSGU-UHFFFAOYSA-N	-1	3	429.592	2.476	50	10		IECAHM
CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])N2CCOCC2)cc1	ZINC000022665987	522249396	/nfs/dbraw/zinc/24/93/96/522249396.db2.gz	GTXIAOMGSXITNX-IBGZPJMESA-N	-1	3	434.518	2.013	50	10		IECAHM
CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2cc(F)ccc2F)N2CCN(C)CC2)cc1	ZINC000023080607	556997855	/nfs/dbraw/zinc/99/78/55/556997855.db2.gz	JCUCGDAKMJLVAD-HXUWFJFHSA-N	-1	3	438.544	2.298	50	10		IECAHM
COc1cccc([C@@H]2[NH2+][C@](Cc3ccccc3)(C(=O)[O-])[C@H]3C(=O)N(C(C)C)C(=O)[C@@H]23)c1[O-]	ZINC000248011359	568918630	/nfs/dbraw/zinc/91/86/30/568918630.db2.gz	RLGWTPZWXAJVMW-FVJVTNMWSA-N	-1	3	438.480	2.121	50	10		IECAHM
CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1[O-])[NH2+][C@@]2(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000019972699	291331929	/nfs/dbraw/zinc/33/19/29/291331929.db2.gz	YDFXQMJFEDEDNF-AZXNSQLWSA-N	-1	3	433.464	2.205	50	10		IECAHM
CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2ccc(F)cc2F)N2CCOCC2)cc1	ZINC000020604092	522244183	/nfs/dbraw/zinc/24/41/83/522244183.db2.gz	HIJSVANZPJIMHZ-LJQANCHMSA-N	-1	3	425.501	2.383	50	10		IECAHM
COc1ccc2ccc([O-])c(CN3CCN(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)CC3)c2c1	ZINC000029168179	556469267	/nfs/dbraw/zinc/46/92/67/556469267.db2.gz	YPOAWNMIDUFORL-IRXDYDNUSA-N	-1	3	449.573	2.026	50	10		IECAHM
CCN1C(=O)[C@@H]2[C@H](c3ccccc3[O-])[NH2+][C@@](Cc3c[nH]c4ccccc34)(C(=O)[O-])[C@H]2C1=O	ZINC000245380387	556583587	/nfs/dbraw/zinc/58/35/87/556583587.db2.gz	YDFXQMJFEDEDNF-CMCWBKRRSA-N	-1	3	433.464	2.205	50	10		IECAHM
O=C([O-])[C@@H]1[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12	ZINC000245326513	568915113	/nfs/dbraw/zinc/91/51/13/568915113.db2.gz	LAGMNMHQNKPYJG-ZJIFWQFVSA-N	-1	3	431.242	2.058	50	10		IECAHM
CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2ccc(F)cc2F)N2CCN(C)CC2)cc1	ZINC000023080628	556998150	/nfs/dbraw/zinc/99/81/50/556998150.db2.gz	SSJYHYWTMZWEHR-FQEVSTJZSA-N	-1	3	438.544	2.298	50	10		IECAHM
COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]23)c1[O-]	ZINC000245235959	568913102	/nfs/dbraw/zinc/91/31/02/568913102.db2.gz	PFTNSCOIHWRMNH-PTDBIEIZSA-N	-1	3	430.844	2.348	50	10		IECAHM
CN1CCN([C@H](C[N-]S(=O)(=O)c2ccccc2F)c2ccc3c(c2)CCCN3C)CC1	ZINC000022735559	523921165	/nfs/dbraw/zinc/92/11/65/523921165.db2.gz	FOOFIRYESQVAKL-JOCHJYFZSA-N	-1	3	446.592	2.475	50	10		IECAHM
CCN1C(=O)C(=Cc2ccc([O-])c(I)c2)C(=O)N(CC)C1=S	ZINC000001148392	555654965	/nfs/dbraw/zinc/65/49/65/555654965.db2.gz	NEYOJPYOMGZROX-UHFFFAOYSA-N	-1	3	430.267	2.376	50	10		IECAHM
CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	ZINC000015240100	556513291	/nfs/dbraw/zinc/51/32/91/556513291.db2.gz	OEIHHDMEOYINQS-SMOZNVCYSA-N	-1	3	438.480	2.413	50	10		IECAHM
COc1cc(C(=O)NN2C(=O)/C(=C3\C(=O)Nc4ccccc43)SC2=S)ccc1[O-]	ZINC000001776024	562924679	/nfs/dbraw/zinc/92/46/79/562924679.db2.gz	VTZBKVYVWQEIAM-CCEZHUSRSA-N	-1	3	427.463	2.269	50	10		IECAHM
COc1cc(C(=O)NN2C(=O)/C(=C3/C(=O)Nc4ccccc43)SC2=S)ccc1[O-]	ZINC000001776025	568906553	/nfs/dbraw/zinc/90/65/53/568906553.db2.gz	VTZBKVYVWQEIAM-PFONDFGASA-N	-1	3	427.463	2.269	50	10		IECAHM
COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]23)c1[O-]	ZINC000009971941	569576354	/nfs/dbraw/zinc/57/63/54/569576354.db2.gz	PFTNSCOIHWRMNH-YJXLLHPSSA-N	-1	3	430.844	2.348	50	10		IECAHM
CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])N2CCOCC2)cc1	ZINC000022665982	522243767	/nfs/dbraw/zinc/24/37/67/522243767.db2.gz	GTXIAOMGSXITNX-LJQANCHMSA-N	-1	3	434.518	2.013	50	10		IECAHM
CN1CCN([C@@H](C[N-]S(=O)(=O)c2ccccc2F)c2ccc3c(c2)CCCN3C)CC1	ZINC000022735556	523917974	/nfs/dbraw/zinc/91/79/74/523917974.db2.gz	FOOFIRYESQVAKL-QFIPXVFZSA-N	-1	3	446.592	2.475	50	10		IECAHM
COc1ccc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(Cl)c2)cc1NC(C)=O	ZINC000013007766	556435105	/nfs/dbraw/zinc/43/51/05/556435105.db2.gz	PQEPBDIDWPCQCK-UHFFFAOYSA-N	-1	3	447.922	2.479	50	10		IECAHM
COc1ccc([O-])c([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]23)c1	ZINC000169697357	569076575	/nfs/dbraw/zinc/07/65/75/569076575.db2.gz	UEGQDGLWFFLESP-JJDSTIRJSA-N	-1	3	430.844	2.348	50	10		IECAHM
COc1cccc([C@@H]2[NH2+][C@](Cc3ccccc3)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]23)c1[O-]	ZINC000169712793	569082215	/nfs/dbraw/zinc/08/22/15/569082215.db2.gz	RLGWTPZWXAJVMW-RAZUEPIFSA-N	-1	3	438.480	2.121	50	10		IECAHM
O=C([O-])[C@@H]1[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	ZINC000009452309	569536530	/nfs/dbraw/zinc/53/65/30/569536530.db2.gz	LAGMNMHQNKPYJG-QKPAOTATSA-N	-1	3	431.242	2.058	50	10		IECAHM
CN1CCc2cc([C@@H](C[N-]S(=O)(=O)c3ccc(F)cc3F)N3CCOCC3)ccc21	ZINC000022735711	523998566	/nfs/dbraw/zinc/99/85/66/523998566.db2.gz	UWLXURUZUWJVDL-HXUWFJFHSA-N	-1	3	437.512	2.309	50	10		IECAHM
COc1cccc([C@@H]2[NH2+][C@](Cc3ccccc3)(C(=O)[O-])[C@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1[O-]	ZINC000015277601	556514978	/nfs/dbraw/zinc/51/49/78/556514978.db2.gz	RLGWTPZWXAJVMW-YDLHNXBPSA-N	-1	3	438.480	2.121	50	10		IECAHM
CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2cc(F)ccc2F)N2CCN(C)CC2)cc1	ZINC000023080608	556997874	/nfs/dbraw/zinc/99/78/74/556997874.db2.gz	JCUCGDAKMJLVAD-FQEVSTJZSA-N	-1	3	438.544	2.298	50	10		IECAHM
O=C([O-])[C@@H]1[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12	ZINC000245328553	568915033	/nfs/dbraw/zinc/91/50/33/568915033.db2.gz	UXPNNSRPGORKSY-ZJIFWQFVSA-N	-1	3	431.242	2.058	50	10		IECAHM
COC(=O)c1ccc(/C=C2\SC(=S)N(CCC(=O)[N-]C3=NCCS3)C2=O)cc1	ZINC000001772042	555713764	/nfs/dbraw/zinc/71/37/64/555713764.db2.gz	VGZTZBMUKSSSMT-RAXLEYEMSA-N	-1	3	435.552	2.284	50	10		IECAHM
COc1ccc2ccc([O-])c(CN3CCN(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)CC3)c2c1	ZINC000029168183	556469140	/nfs/dbraw/zinc/46/91/40/556469140.db2.gz	YPOAWNMIDUFORL-IAGOWNOFSA-N	-1	3	449.573	2.026	50	10		IECAHM
COc1ccc(CN2C(=O)[N-]C(=O)C(=CNC3CCN(Cc4ccccc4)CC3)C2=O)cc1	ZINC000019997132	556957471	/nfs/dbraw/zinc/95/74/71/556957471.db2.gz	PRXYQVNCIDQJBQ-JCMHNJIXSA-N	-1	3	448.523	2.412	50	10		IECAHM
COc1ccc(N2CCN(C(=O)[C@@H]([N-]S(=O)(=O)c3ccccc3F)C(C)C)CC2)cc1	ZINC000009492191	132319317	/nfs/dbraw/zinc/31/93/17/132319317.db2.gz	DBFXNNCQFRWVTJ-NRFANRHFSA-N	-1	3	449.548	2.486	50	10		IECAHM
O=C1[N-]C(=S)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCCN1CCCCC1	ZINC000019996310	556957213	/nfs/dbraw/zinc/95/72/13/556957213.db2.gz	ARDOZALLMUVWMM-NTCAYCPXSA-N	-1	3	426.464	2.413	50	10		IECAHM
CCOc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]23)c1[O-]	ZINC000015276152	560230061	/nfs/dbraw/zinc/23/00/61/560230061.db2.gz	ZELOXWZXUZMIEU-ORQYLMBXSA-N	-1	3	440.452	2.093	50	10	biogenic,in-vitro	IECAHM
CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000245256156	568913925	/nfs/dbraw/zinc/91/39/25/568913925.db2.gz	OEIHHDMEOYINQS-ZSTWQFLISA-N	-1	3	438.480	2.413	50	10		IECAHM
COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]23)c1[O-]	ZINC000169693113	569076599	/nfs/dbraw/zinc/07/65/99/569076599.db2.gz	PFTNSCOIHWRMNH-JXSLOMFPSA-N	-1	3	430.844	2.348	50	10		IECAHM
COc1ccc(N2CCN(C(=O)[C@@H]([N-]S(=O)(=O)c3cccs3)C(C)C)CC2)cc1	ZINC000004787549	132273984	/nfs/dbraw/zinc/27/39/84/132273984.db2.gz	VNPMIHASKKBCRD-IBGZPJMESA-N	-1	3	437.587	2.408	50	10		IECAHM
O=C([O-])[C@@H]1[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12	ZINC000035876687	526292346	/nfs/dbraw/zinc/29/23/46/526292346.db2.gz	UXPNNSRPGORKSY-QKPAOTATSA-N	-1	3	431.242	2.058	50	10		IECAHM
CC(=O)N1c2ccccc2/C(=C2/SC(=S)N(NC(=O)c3ccc([O-])cc3)C2=O)C1=O	ZINC000001744814	555711830	/nfs/dbraw/zinc/71/18/30/555711830.db2.gz	AHHKXDMBYGANLC-NXVVXOECSA-N	-1	3	439.474	2.202	50	10		IECAHM
COc1ccc2ccc([O-])c(CN3CCN(S(=O)(=O)N4C[C@@H](C)O[C@@H](C)C4)CC3)c2c1	ZINC000029168174	556469195	/nfs/dbraw/zinc/46/91/95/556469195.db2.gz	YPOAWNMIDUFORL-CALCHBBNSA-N	-1	3	449.573	2.026	50	10		IECAHM
CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(OC)ccc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	ZINC000015305370	556517670	/nfs/dbraw/zinc/51/76/70/556517670.db2.gz	UGJJHDCNDKZJEW-SMOZNVCYSA-N	-1	3	438.480	2.470	50	10		IECAHM
CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1[O-])[NH2+][C@]2(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000229931584	556582948	/nfs/dbraw/zinc/58/29/48/556582948.db2.gz	YDFXQMJFEDEDNF-XHOYROJHSA-N	-1	3	433.464	2.205	50	10		IECAHM
COc1ccc(CN2C(=O)[N-]C(=O)C(=CNC3CCN(Cc4ccccc4)CC3)C2=O)cc1	ZINC000100778186	556669422	/nfs/dbraw/zinc/66/94/22/556669422.db2.gz	PRXYQVNCIDQJBQ-PXLXIMEGSA-N	-1	3	448.523	2.412	50	10		IECAHM
COc1cccc(N2C(=O)[N-]C(=O)C(=CNC3CCN(Cc4ccccc4)CC3)C2=O)c1	ZINC000019996798	556957375	/nfs/dbraw/zinc/95/73/75/556957375.db2.gz	GJGMCIAMGIIZOL-QNGOZBTKSA-N	-1	3	434.496	2.416	50	10		IECAHM
O=C1[N-]C(=O)N(CCc2ccccc2)C(=O)C1=CNC1CCN(Cc2ccccc2)CC1	ZINC000020023875	556966139	/nfs/dbraw/zinc/96/61/39/556966139.db2.gz	LAQHVCGTQPCSKM-OQKWZONESA-N	-1	3	432.524	2.446	50	10		IECAHM
CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	ZINC000169685615	569000499	/nfs/dbraw/zinc/00/04/99/569000499.db2.gz	OEIHHDMEOYINQS-FIXDAVPBSA-N	-1	3	438.480	2.413	50	10		IECAHM
O=C(CN1CCOCC1)N1CCN(Cc2c([O-])ccc3cc(Br)ccc32)CC1	ZINC000014197206	556388784	/nfs/dbraw/zinc/38/87/84/556388784.db2.gz	OQQLWKWCLZHTPA-UHFFFAOYSA-N	-1	3	448.361	2.284	50	10		IECAHM
CCN1C(=O)[C@@H]2[C@H](c3ccccc3[O-])[NH2+][C@](Cc3c[nH]c4ccccc34)(C(=O)[O-])[C@H]2C1=O	ZINC000245380388	556583662	/nfs/dbraw/zinc/58/36/62/556583662.db2.gz	YDFXQMJFEDEDNF-VKDGWMQASA-N	-1	3	433.464	2.205	50	10		IECAHM
COc1ccc([O-])c([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]23)c1	ZINC000019848603	556930135	/nfs/dbraw/zinc/93/01/35/556930135.db2.gz	UEGQDGLWFFLESP-DLRJPAPCSA-N	-1	3	430.844	2.348	50	10		IECAHM
O=S(=O)(c1ccc(F)c(F)c1F)N1CCN(Cc2cc3c(cc2[O-])OCO3)CC1	ZINC000024113468	557137744	/nfs/dbraw/zinc/13/77/44/557137744.db2.gz	GJCGVGTXFUSEAV-UHFFFAOYSA-N	-1	3	430.404	2.045	50	10		IECAHM
CCN1C(=O)C(=Cc2cc(I)c([O-])c(OC)c2)C(=O)N(CC)C1=O	ZINC000002773006	569420941	/nfs/dbraw/zinc/42/09/41/569420941.db2.gz	VSKATLUHUUBCQO-UHFFFAOYSA-N	-1	3	444.225	2.219	50	10		IECAHM
CN1CCc2cc([C@H](C[N-]S(=O)(=O)c3ccc(F)cc3F)N3CCOCC3)ccc21	ZINC000022735714	523999233	/nfs/dbraw/zinc/99/92/33/523999233.db2.gz	UWLXURUZUWJVDL-FQEVSTJZSA-N	-1	3	437.512	2.309	50	10		IECAHM
COc1ccc(N2CCN(c3nc(-c4cnc(N5CCCC5)nc4C)cc(=O)[n-]3)CC2)cc1	ZINC000035655403	556589366	/nfs/dbraw/zinc/58/93/66/556589366.db2.gz	APVFNELYXKTJNT-UHFFFAOYSA-N	-1	3	447.543	2.471	50	10		IECAHM
CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2ccc(F)cc2F)N2CCN(C)CC2)cc1	ZINC000023080626	556998189	/nfs/dbraw/zinc/99/81/89/556998189.db2.gz	SSJYHYWTMZWEHR-HXUWFJFHSA-N	-1	3	438.544	2.298	50	10		IECAHM
CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2ccc(F)cc2F)N2CCOCC2)cc1	ZINC000020604095	522246736	/nfs/dbraw/zinc/24/67/36/522246736.db2.gz	HIJSVANZPJIMHZ-IBGZPJMESA-N	-1	3	425.501	2.383	50	10		IECAHM
COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]23)c1[O-]	ZINC000035174216	524131131	/nfs/dbraw/zinc/13/11/31/524131131.db2.gz	PFTNSCOIHWRMNH-OSAWLIQMSA-N	-1	3	430.844	2.348	50	10		IECAHM
O=C(c1cc2ccccc2c(CN2CCN(c3ncccn3)CC2)c1[O-])N1CCOCC1	ZINC000013126227	526639422	/nfs/dbraw/zinc/63/94/22/526639422.db2.gz	ZECRJFFNQWTASL-UHFFFAOYSA-N	-1	3	433.512	2.130	50	10		IECAHM
O=C([O-])[C@@H]1[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	ZINC000013555711	556516414	/nfs/dbraw/zinc/51/64/14/556516414.db2.gz	LAGMNMHQNKPYJG-CAOSSQGBSA-N	-1	3	431.242	2.058	50	10		IECAHM
O=C([O-])[C@@H]1[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12	ZINC000227062518	568885616	/nfs/dbraw/zinc/88/56/16/568885616.db2.gz	LAGMNMHQNKPYJG-KLHDSHLOSA-N	-1	3	431.242	2.058	50	10		IECAHM
COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(I)c1OC	ZINC000009730644	569564480	/nfs/dbraw/zinc/56/44/80/569564480.db2.gz	HUUORBZOCSHWLL-WDZFZDKYSA-N	-1	3	432.239	2.415	50	10		IECAHM
CN1CCc2cc([C@@H](C[N-]S(=O)(=O)c3ccccc3F)N3CCN(C)CC3)ccc21	ZINC000022735797	523998469	/nfs/dbraw/zinc/99/84/69/523998469.db2.gz	LYJKJNRVWBJNGL-OAQYLSRUSA-N	-1	3	432.565	2.085	50	10		IECAHM
O=C([N-]N1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S)c1cccc([N+](=O)[O-])c1	ZINC000001737939	555711515	/nfs/dbraw/zinc/71/15/15/555711515.db2.gz	VJIZGSUYWBVEMY-YPKPFQOOSA-N	-1	3	426.435	2.463	50	10		IECAHM
COc1ccc(N2C(=O)[N-]C(=O)C(=CNC3CCN(Cc4ccccc4)CC3)C2=O)cc1	ZINC000019998190	556957492	/nfs/dbraw/zinc/95/74/92/556957492.db2.gz	PVRGPWWVYBHVDV-QNGOZBTKSA-N	-1	3	434.496	2.416	50	10		IECAHM
COc1ccc(F)cc1S(=O)(=O)[N-]C[C@H](c1ccc(N(C)C)cc1)N1CCOCC1	ZINC000016914700	569166088	/nfs/dbraw/zinc/16/60/88/569166088.db2.gz	WQYVCMAGVUPRPJ-LJQANCHMSA-N	-1	3	437.537	2.252	50	10		IECAHM
CN1CCc2cc([C@H](C[N-]S(=O)(=O)c3ccccc3F)N3CCN(C)CC3)ccc21	ZINC000022735794	523999403	/nfs/dbraw/zinc/99/94/03/523999403.db2.gz	LYJKJNRVWBJNGL-NRFANRHFSA-N	-1	3	432.565	2.085	50	10		IECAHM
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNC2CCN(Cc3ccccc3)CC2)C1=O	ZINC000019994713	556957161	/nfs/dbraw/zinc/95/71/61/556957161.db2.gz	NAHHIUHCXWMYMH-CYVLTUHYSA-N	-1	3	434.496	2.416	50	10		IECAHM
O=C([O-])[C@@H]1[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12	ZINC000227067862	568885626	/nfs/dbraw/zinc/88/56/26/568885626.db2.gz	UXPNNSRPGORKSY-KLHDSHLOSA-N	-1	3	431.242	2.058	50	10		IECAHM
CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000245256154	568913973	/nfs/dbraw/zinc/91/39/73/568913973.db2.gz	OEIHHDMEOYINQS-KTIHBUSBSA-N	-1	3	438.480	2.413	50	10		IECAHM
CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(OC)ccc2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	ZINC000169712897	569082210	/nfs/dbraw/zinc/08/22/10/569082210.db2.gz	UGJJHDCNDKZJEW-FIXDAVPBSA-N	-1	3	438.480	2.470	50	10		IECAHM
COc1ccc([O-])c([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]23)c1	ZINC000008868201	569480365	/nfs/dbraw/zinc/48/03/65/569480365.db2.gz	UEGQDGLWFFLESP-IAGYGMIVSA-N	-1	3	430.844	2.348	50	10		IECAHM
O=C([N-]N1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S)c1ccc([N+](=O)[O-])cc1	ZINC000001799882	555716972	/nfs/dbraw/zinc/71/69/72/555716972.db2.gz	URBHMOADDKLVKX-YPKPFQOOSA-N	-1	3	426.435	2.463	50	10		IECAHM
COc1cccc([C@@H]2[NH2+][C@](Cc3ccccc3)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1[O-]	ZINC000248011364	568918677	/nfs/dbraw/zinc/91/86/77/568918677.db2.gz	RLGWTPZWXAJVMW-LYXWCMDISA-N	-1	3	438.480	2.121	50	10		IECAHM
COc1ccc(F)cc1S(=O)(=O)[N-]C[C@@H](c1ccc(N(C)C)cc1)N1CCOCC1	ZINC000016914705	569166121	/nfs/dbraw/zinc/16/61/21/569166121.db2.gz	WQYVCMAGVUPRPJ-IBGZPJMESA-N	-1	3	437.537	2.252	50	10		IECAHM
O=C([O-])[C@@H]1[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12	ZINC000009486889	569539651	/nfs/dbraw/zinc/53/96/51/569539651.db2.gz	UXPNNSRPGORKSY-CAOSSQGBSA-N	-1	3	431.242	2.058	50	10		IECAHM