smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCNS(=O)(=O)c1ccccc1)c1ccccc1	ZINC000013553892	562992965	/nfs/dbraw/zinc/99/29/65/562992965.db2.gz	KDOPAFPGHQRJGA-AZUAARDMSA-N	-1	0	446.525	2.077	1	30		IEEFRM
Cc1ccc([C@H]2CC[C@@H](C(=O)[O-])N2C(=O)CNC(=O)[C@@H](S)Cc2ccc(O)cc2)cc1	ZINC000013756743	563004515	/nfs/dbraw/zinc/00/45/15/563004515.db2.gz	CDOJKZDWTVBCIP-AABGKKOBSA-N	-1	0	442.537	2.475	1	30		IEEFRM
N=C(N)Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)[O-])Cc3ccccc3)cc21	ZINC000014960756	563016096	/nfs/dbraw/zinc/01/60/96/563016096.db2.gz	ISCSYIIAJTXZIG-UHFFFAOYSA-N	-1	0	447.904	2.069	1	30		IEEFRM
Cc1ccc(=O)n([C@@H](C(=O)[N-]S(=O)(=O)c2ccccc2)c2ccc3c(c2)OCO3)n1	ZINC000026721327	563035655	/nfs/dbraw/zinc/03/56/55/563035655.db2.gz	WMORRLWZVNBHJV-LJQANCHMSA-N	-1	0	427.438	2.215	1	30		IEEFRM
CCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1N(C)C	ZINC000028708631	563062405	/nfs/dbraw/zinc/06/24/05/563062405.db2.gz	MGLYVHMOXVAFAN-FLVDCRJSSA-N	-1	0	431.468	2.102	1	30		IEEFRM
C=CCOC(=O)N[C@H](CC(=O)[O-])C(=O)COc1cc2ccccc2cc1C(=O)N(C)C	ZINC000029212525	563076594	/nfs/dbraw/zinc/07/65/94/563076594.db2.gz	BVFSJJOMOGYPKP-QGZVFWFLSA-N	-1	0	428.441	2.245	1	30		IEEFRM
CCCCc1ccc(C(=O)N[C@H](CS)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])nc1	ZINC000036185302	563091727	/nfs/dbraw/zinc/09/17/27/563091727.db2.gz	FCBWCNTWSCYTSN-RTBURBONSA-N	-1	0	429.542	2.265	1	30		IEEFRM
O=C([O-])c1cc(/C=N/c2ccc(S(=O)(=O)N[C@H]3NC=CS3)cc2)c2c(c1)COCO2	ZINC000008781283	562964154	/nfs/dbraw/zinc/96/41/54/562964154.db2.gz	ZOKYADHWUHIRCQ-SMZVVKKCSA-N	-1	0	447.494	2.371	1	30		IEEFRM
O=C([O-])CN1C(=O)[C@H](NC(=O)[C@@H](S)Cc2ccccc2)CS[C@@H]1c1ccccc1	ZINC000026277737	563030537	/nfs/dbraw/zinc/03/05/37/563030537.db2.gz	WPBIKWVRPXPANA-LLGFUMIMSA-N	-1	0	430.551	2.371	1	30		IEEFRM
O=C[C@H](CC(=O)[O-])NC(=O)CCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1	ZINC000028569318	563058770	/nfs/dbraw/zinc/05/87/70/563058770.db2.gz	CYQYGHCVGOBRLU-KRWDZBQOSA-N	-1	0	449.467	2.042	1	30		IEEFRM
CCCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1N(C)C	ZINC000028708639	563062423	/nfs/dbraw/zinc/06/24/23/563062423.db2.gz	KOYLFBBVAANUIW-WLXKGNRNSA-N	-1	0	445.495	2.492	1	30		IEEFRM
CCCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@H]1N(C)C	ZINC000028708641	563062431	/nfs/dbraw/zinc/06/24/31/563062431.db2.gz	KOYLFBBVAANUIW-UPMNJHNBSA-N	-1	0	445.495	2.492	1	30		IEEFRM
C/C(=N\OCCC(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12)c1ccc(Cl)cc1	ZINC000029209397	563076522	/nfs/dbraw/zinc/07/65/22/563076522.db2.gz	AVBDHWQFTBLBSD-OSYFPULFSA-N	-1	0	437.905	2.229	1	30		IEEFRM
C[C@H]1Oc2ccccc2N(CCC(=O)[O-])C(=O)[C@H]1NC(=O)[C@@H](S)Cc1ccccc1	ZINC000029481646	563081148	/nfs/dbraw/zinc/08/11/48/563081148.db2.gz	RRWODDRPKAWHEH-WNYOCNMUSA-N	-1	0	428.510	2.301	1	30		IEEFRM
CC(C)c1cc(Cc2c(Cl)cc(-n3nc(C#N)c(=O)[n-]c3=O)cc2Cl)n[nH]c1=O	ZINC000034842518	563088307	/nfs/dbraw/zinc/08/83/07/563088307.db2.gz	ZKWUUZVSYHNCBF-UHFFFAOYSA-N	-1	0	433.255	2.309	1	30		IEEFRM
CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])cc1	ZINC000035818728	563089973	/nfs/dbraw/zinc/08/99/73/563089973.db2.gz	YXUJHGQKTDWIHA-HXUWFJFHSA-N	-1	0	428.466	2.250	1	30		IEEFRM
Cc1cc(C)cc(CC(=O)N2CC[C@]2(C)C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)c1	ZINC000061902405	563147736	/nfs/dbraw/zinc/14/77/36/563147736.db2.gz	STMMOIDDFBNNMY-JOCHJYFZSA-N	-1	0	425.510	2.214	3	30		IEEFRM
CC(C)(C(=O)N1CC[C@@]1(C)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1)c1ccccc1	ZINC000061903012	563147865	/nfs/dbraw/zinc/14/78/65/563147865.db2.gz	RFFVPMLBTKZLIJ-QFIPXVFZSA-N	-1	0	425.510	2.332	3	30		IEEFRM
O=C([O-])[C@@H]1CC[C@H](c2ccccc2O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1	ZINC000013756712	563004452	/nfs/dbraw/zinc/00/44/52/563004452.db2.gz	PZFLXTZQOMZXKM-AOIWGVFYSA-N	-1	0	428.510	2.166	1	30		IEEFRM
Cc1cccc([C@H]2CC[C@@H](C(=O)[O-])N2C(=O)CNC(=O)[C@@H](S)Cc2ccc(O)cc2)c1	ZINC000013756728	563004565	/nfs/dbraw/zinc/00/45/65/563004565.db2.gz	IXMHJODCXNUKGY-AABGKKOBSA-N	-1	0	442.537	2.475	1	30		IEEFRM
CCCCCOc1ccc(C[C@H](NC(=O)/C(=N/OC)c2csc(N)n2)C(=O)[O-])cc1	ZINC000027854416	563047333	/nfs/dbraw/zinc/04/73/33/563047333.db2.gz	HHWNCLAFCNVKFB-BHFHOQOQSA-N	-1	0	434.518	2.457	1	30		IEEFRM
CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)N1CCOCC1)CC(C)(C)CC2	ZINC000028565541	563058026	/nfs/dbraw/zinc/05/80/26/563058026.db2.gz	NQESGWXXYKXKQW-UHFFFAOYSA-N	-1	0	445.563	2.343	1	30		IEEFRM
C=CCOC(=O)N[C@@H](CC(=O)[O-])C(=O)COc1cc2ccccc2cc1C(=O)N(C)C	ZINC000029212530	563076595	/nfs/dbraw/zinc/07/65/95/563076595.db2.gz	BVFSJJOMOGYPKP-KRWDZBQOSA-N	-1	0	428.441	2.245	1	30		IEEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)c1ccc2[nH]ccc2c1	ZINC000040567218	563105069	/nfs/dbraw/zinc/10/50/69/563105069.db2.gz	OEDZEMNCQGEVFM-RBUKOAKNSA-N	-1	0	425.510	2.398	1	30		IEEFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2cccc(C#N)c2)CCN1C(=O)Cc1ccccc1Cl	ZINC000061896263	563147345	/nfs/dbraw/zinc/14/73/45/563147345.db2.gz	BWBLXJCQYIVNIF-FQEVSTJZSA-N	-1	0	431.901	2.250	3	30		IEEFRM
CC(C)[C@H](S)C(=O)N[C@]1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)[O-])C[C@H]2CC[C@@H]1C2	ZINC000013745092	581093401	/nfs/dbraw/zinc/09/34/01/581093401.db2.gz	DLLWEEYOIQTAHB-ABOSHMIASA-N	-1	0	434.558	2.134	1	30		IEEFRM
C=C1OC(=O)O[C@@]1(C)ON1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3CC)CC1	ZINC000000596990	562918518	/nfs/dbraw/zinc/91/85/18/562918518.db2.gz	ZBDVTPRXALZLIJ-NRFANRHFSA-N	-1	0	447.419	2.309	1	30		IEEFRM
C=C1OC(=O)O[C@]1(C)ON1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3CC)CC1	ZINC000003644678	562937316	/nfs/dbraw/zinc/93/73/16/562937316.db2.gz	ZBDVTPRXALZLIJ-OAQYLSRUSA-N	-1	0	447.419	2.309	1	30		IEEFRM
O=C([O-])[C@@H](CCS)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1	ZINC000013739922	563002970	/nfs/dbraw/zinc/00/29/70/563002970.db2.gz	GYJLDWXBQSWQAW-MSOLQXFVSA-N	-1	0	425.510	2.398	1	30		IEEFRM
Cc1ccccc1[C@@H]1CC[C@H](C(=O)[O-])N1C(=O)CNC(=O)[C@@H](S)Cc1ccc(O)cc1	ZINC000013756726	563004511	/nfs/dbraw/zinc/00/45/11/563004511.db2.gz	ORFNPOYNWDWXEI-ZCNNSNEGSA-N	-1	0	442.537	2.475	1	30		IEEFRM
Cc1cccc([C@@H]2CC[C@H](C(=O)[O-])N2C(=O)CNC(=O)[C@@H](S)Cc2ccc(O)cc2)c1	ZINC000026576101	563033644	/nfs/dbraw/zinc/03/36/44/563033644.db2.gz	IXMHJODCXNUKGY-ZCNNSNEGSA-N	-1	0	442.537	2.475	1	30		IEEFRM
Cc1ccc(=O)n([C@H](C(=O)[N-]S(=O)(=O)c2ccccc2)c2ccc3c(c2)OCO3)n1	ZINC000026721333	563035649	/nfs/dbraw/zinc/03/56/49/563035649.db2.gz	WMORRLWZVNBHJV-IBGZPJMESA-N	-1	0	427.438	2.215	1	30		IEEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)c1cc2ccccc2[nH]1	ZINC000036185296	563091723	/nfs/dbraw/zinc/09/17/23/563091723.db2.gz	GMSMRDONKXHVKL-IEBWSBKVSA-N	-1	0	425.510	2.398	1	30		IEEFRM
CCCCCCC[P@@](=O)([O-])CNC(=O)[C@H](CC(C)C)NC(=O)CC[C@@H]([NH3+])C(=O)[O-]	ZINC000044031826	563121551	/nfs/dbraw/zinc/12/15/51/563121551.db2.gz	RCCNZGOUINUSBH-CVEARBPZSA-N	-1	0	435.502	2.024	1	30		IEEFRM
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)c1cccc(-c2ccc3c(N)nc(Cl)cc3c2)c1	ZINC000095593029	563190662	/nfs/dbraw/zinc/19/06/62/563190662.db2.gz	BTVLHQLQEFSMDM-QGHHPUGFSA-N	-1	0	434.905	2.491	1	30		IEEFRM
Cc1cccc([C@H]2CC[C@H](C(=O)[O-])N2C(=O)CNC(=O)[C@@H](S)Cc2ccc(O)cc2)c1	ZINC000026576102	563033606	/nfs/dbraw/zinc/03/36/06/563033606.db2.gz	IXMHJODCXNUKGY-AQNXPRMDSA-N	-1	0	442.537	2.475	1	30		IEEFRM
Cc1ccccc1S(=O)([O-])=NC(=O)Nn1c(=O)c(=O)[nH]c2cc(Cl)c(Cl)cc21	ZINC000026637434	563034263	/nfs/dbraw/zinc/03/42/63/563034263.db2.gz	CCNMSRGQHDZAMO-UHFFFAOYSA-N	-1	0	443.268	2.151	1	30		IEEFRM
CC(C)c1cc(Cc2c(Cl)cc(-n3nc(C#N)c(=O)[n-]c3=O)cc2Cl)nn(C)c1=O	ZINC000034842590	563088305	/nfs/dbraw/zinc/08/83/05/563088305.db2.gz	LWMPMTQXFCDBBA-UHFFFAOYSA-N	-1	0	447.282	2.319	1	30		IEEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)Cc1c[nH]c2ccccc12	ZINC000040764242	563106569	/nfs/dbraw/zinc/10/65/69/563106569.db2.gz	MUKVKCNSWLIMAW-WOJBJXKFSA-N	-1	0	439.537	2.327	1	30		IEEFRM
Cc1cc(C)cc(CC(=O)N2CC[C@@]2(C)C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)c1	ZINC000061902402	563147781	/nfs/dbraw/zinc/14/77/81/563147781.db2.gz	STMMOIDDFBNNMY-QFIPXVFZSA-N	-1	0	425.510	2.214	3	30		IEEFRM
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)/C=C\C(=O)[O-]	ZINC000064559335	563156024	/nfs/dbraw/zinc/15/60/24/563156024.db2.gz	BIUNYFKNXRMSLX-YVOYAUDYSA-N	-1	0	448.512	2.154	1	30		IEEFRM
CS(=O)(=O)[N-]C(=O)Cc1ccc(Nc2nc(-c3ccccc3)ncc2C(N)=O)cc1	ZINC000096938262	563199859	/nfs/dbraw/zinc/19/98/59/563199859.db2.gz	SVSRRQDANFQYNI-UHFFFAOYSA-N	-1	0	425.470	2.445	1	30		IEEFRM
Cc1ccc(S(=O)(=O)Oc2ccccc2C=NNc2nc(O)c(CC(=O)[O-])s2)cc1	ZINC000013153959	525627927	/nfs/dbraw/zinc/62/79/27/525627927.db2.gz	NGAGBHFZPWTACI-VBNMEBLOSA-N	-1	0	447.494	2.159	1	30		IEEFRM
O=C([O-])CN1c2ccccc2SC[C@H](NC(=O)[C@@H](CS)Cc2ccccc2)C1=O	ZINC000003809562	562938385	/nfs/dbraw/zinc/93/83/85/562938385.db2.gz	FPUIOUHUIOAZBC-CVEARBPZSA-N	-1	0	430.551	2.483	1	30		IEEFRM
Cc1cccc([C@@H]2CC[C@@H](C(=O)[O-])N2C(=O)CNC(=O)[C@@H](S)Cc2ccc(O)cc2)c1	ZINC000026576100	563033638	/nfs/dbraw/zinc/03/36/38/563033638.db2.gz	IXMHJODCXNUKGY-UFYCRDLUSA-N	-1	0	442.537	2.475	1	30		IEEFRM
C=CCOC(=O)N[C@@H](CC(=O)[O-])C(=O)COc1cc(-c2ccccc2)ccc1C(N)=O	ZINC000029215167	563076742	/nfs/dbraw/zinc/07/67/42/563076742.db2.gz	VIERHKUAJNHIME-KRWDZBQOSA-N	-1	0	426.425	2.156	1	30		IEEFRM
Cc1ccc(S(=O)(=O)Oc2ccccc2C=NNc2nc(O)c(CC(=O)[O-])s2)cc1	ZINC000033432040	563084487	/nfs/dbraw/zinc/08/44/87/563084487.db2.gz	NGAGBHFZPWTACI-IWEBCOIVSA-N	-1	0	447.494	2.159	1	30		IEEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)c1ccc2[nH]ccc2c1	ZINC000040567217	563105031	/nfs/dbraw/zinc/10/50/31/563105031.db2.gz	OEDZEMNCQGEVFM-RTBURBONSA-N	-1	0	425.510	2.398	1	30		IEEFRM
CC(C)(C(=O)N1CC[C@]1(C)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1)c1ccccc1	ZINC000061903011	563147844	/nfs/dbraw/zinc/14/78/44/563147844.db2.gz	RFFVPMLBTKZLIJ-JOCHJYFZSA-N	-1	0	425.510	2.332	3	30		IEEFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)Cc1ccccc1Cl	ZINC000061927204	563150144	/nfs/dbraw/zinc/15/01/44/563150144.db2.gz	KEWGXJJWUPCHBN-HXUWFJFHSA-N	-1	0	431.901	2.250	3	30		IEEFRM
O=C([O-])CN1C[C@@H](c2ccccc2)SC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O	ZINC000026274175	563030437	/nfs/dbraw/zinc/03/04/37/563030437.db2.gz	COPXAAZKNJHNPD-FHWLQOOXSA-N	-1	0	444.578	2.414	1	30		IEEFRM
CC(C)[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000011688096	562979167	/nfs/dbraw/zinc/97/91/67/562979167.db2.gz	XHCLWVXXCNVQTL-UFYCRDLUSA-N	-1	0	444.553	2.186	1	30		IEEFRM
O=C[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCCNS(=O)(=O)c1ccccc1)c1ccccc1	ZINC000013553891	562992969	/nfs/dbraw/zinc/99/29/69/562992969.db2.gz	KDOPAFPGHQRJGA-ICSRJNTNSA-N	-1	0	446.525	2.077	1	30		IEEFRM
Cc1ccccc1[C@H]1CC[C@@H](C(=O)[O-])N1C(=O)CNC(=O)[C@@H](S)Cc1ccc(O)cc1	ZINC000013756724	563004567	/nfs/dbraw/zinc/00/45/67/563004567.db2.gz	ORFNPOYNWDWXEI-AABGKKOBSA-N	-1	0	442.537	2.475	1	30		IEEFRM
CO/N=C/Cn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3C[C@@H]4CCCN(C)[C@@H]4C3)c(F)c21	ZINC000026953895	563038170	/nfs/dbraw/zinc/03/81/70/563038170.db2.gz	MBYRPETUTXKTBS-HQKBAFDCSA-N	-1	0	434.443	2.141	1	30		IEEFRM
CC[C@]1(C)O/C(=N\[C@@H](CO)C(=O)[O-])C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1	ZINC000028525034	563056619	/nfs/dbraw/zinc/05/66/19/563056619.db2.gz	DUWLRLHVVFHFBN-VBWWYQHESA-N	-1	0	425.503	2.269	1	30		IEEFRM
C/C(=N\OCCC(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@@H]12)c1ccc(Cl)cc1	ZINC000029209394	563076517	/nfs/dbraw/zinc/07/65/17/563076517.db2.gz	AVBDHWQFTBLBSD-ILYMFQAVSA-N	-1	0	437.905	2.229	1	30		IEEFRM
CCCCc1ccc(C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])nc1	ZINC000036185300	563091776	/nfs/dbraw/zinc/09/17/76/563091776.db2.gz	FCBWCNTWSCYTSN-MOPGFXCFSA-N	-1	0	429.542	2.265	1	30		IEEFRM
O=C([O-])[C@H](CCS)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1	ZINC000013739923	563002980	/nfs/dbraw/zinc/00/29/80/563002980.db2.gz	GYJLDWXBQSWQAW-ROUUACIJSA-N	-1	0	425.510	2.398	1	30		IEEFRM
O=C([O-])[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1	ZINC000028230778	563051910	/nfs/dbraw/zinc/05/19/10/563051910.db2.gz	PBAQRCCDAIVTON-ZCNNSNEGSA-N	-1	0	426.538	2.331	1	30		IEEFRM
CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])cc1	ZINC000035818724	563090016	/nfs/dbraw/zinc/09/00/16/563090016.db2.gz	YXUJHGQKTDWIHA-FQEVSTJZSA-N	-1	0	428.466	2.250	1	30		IEEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)Cc1c[nH]c2ccccc12	ZINC000040764243	563106531	/nfs/dbraw/zinc/10/65/31/563106531.db2.gz	MUKVKCNSWLIMAW-VQTJNVASSA-N	-1	0	439.537	2.327	1	30		IEEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)c1ccc2cc[nH]c2c1	ZINC000040766659	563106658	/nfs/dbraw/zinc/10/66/58/563106658.db2.gz	MUGBELSZVRRSIR-PKOBYXMFSA-N	-1	0	425.510	2.398	1	30		IEEFRM
CS(=O)(=O)[N-]C(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1	ZINC000071295427	563161622	/nfs/dbraw/zinc/16/16/22/563161622.db2.gz	PFFHNQAGVOBSID-UHFFFAOYSA-N	-1	0	437.909	2.353	1	30		IEEFRM
COc1ccnc(NC(=O)N=S(=O)([O-])c2cc(NC(=O)C3CC3)ccc2Cl)n1	ZINC000073280320	563171838	/nfs/dbraw/zinc/17/18/38/563171838.db2.gz	GLQXIFKNHNUBNL-UHFFFAOYSA-N	-1	0	425.854	2.202	1	30		IEEFRM
O=C([O-])[C@@H]1CC[C@H](c2ccccc2)N1C(=O)CNC(=O)[C@@H](S)Cc1ccc(O)cc1	ZINC000013756708	563004476	/nfs/dbraw/zinc/00/44/76/563004476.db2.gz	KROUOYBJLNWSQP-QYZOEREBSA-N	-1	0	428.510	2.166	1	30		IEEFRM
C=CCOC(=O)N[C@H](CC(=O)[O-])C(=O)COc1ccc(-c2ccccc2)cc1C(N)=O	ZINC000029213046	563076636	/nfs/dbraw/zinc/07/66/36/563076636.db2.gz	MVBHVWQUTOAZRF-QGZVFWFLSA-N	-1	0	426.425	2.156	1	30		IEEFRM
C=CCOC(=O)N[C@H](CC(=O)[O-])C(=O)COc1cc(-c2ccccc2)ccc1C(N)=O	ZINC000029215162	563076728	/nfs/dbraw/zinc/07/67/28/563076728.db2.gz	VIERHKUAJNHIME-QGZVFWFLSA-N	-1	0	426.425	2.156	1	30		IEEFRM
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)c1ccc2ccc(-c3ncnc4[nH]ccc43)cc2c1	ZINC000095593505	563190679	/nfs/dbraw/zinc/19/06/79/563190679.db2.gz	URBCTQBKEJDJNF-DIFFPNOSSA-N	-1	0	425.470	2.131	1	30		IEEFRM
O=C([O-])CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CSC[C@H]1c1ccccc1	ZINC000026287860	563030839	/nfs/dbraw/zinc/03/08/39/563030839.db2.gz	ZVXOVHYLULMGIL-FHWLQOOXSA-N	-1	0	444.578	2.414	1	30		IEEFRM
CCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@H]1N(C)C	ZINC000028708633	563062415	/nfs/dbraw/zinc/06/24/15/563062415.db2.gz	MGLYVHMOXVAFAN-MXJLDLDKSA-N	-1	0	431.468	2.102	1	30		IEEFRM
C=CCOC(=O)N[C@@H](CC(=O)[O-])C(=O)COc1ccc(-c2ccccc2)cc1C(N)=O	ZINC000029213051	563076640	/nfs/dbraw/zinc/07/66/40/563076640.db2.gz	MVBHVWQUTOAZRF-KRWDZBQOSA-N	-1	0	426.425	2.156	1	30		IEEFRM
N#Cc1cnc(C(=O)Nc2ccc(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)[n-]1	ZINC000053295907	563141854	/nfs/dbraw/zinc/14/18/54/563141854.db2.gz	RTFRCHRKGODPBC-UHFFFAOYSA-N	-1	0	426.502	2.012	1	30		IEEFRM
Cc1cc(C(=O)N[C@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])cc(C)c1O	ZINC000036185326	563091774	/nfs/dbraw/zinc/09/17/74/563091774.db2.gz	MQPIZZYYYNDDAG-QZTJIDSGSA-N	-1	0	430.526	2.239	1	30		IEEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)c1cc2ccccc2[nH]1	ZINC000036185298	563091775	/nfs/dbraw/zinc/09/17/75/563091775.db2.gz	GMSMRDONKXHVKL-PKOBYXMFSA-N	-1	0	425.510	2.398	1	30		IEEFRM
CC(C)(C(=O)N1CC[C@@]1(C)C(=O)[N-]S(=O)(=O)c1cccc(C#N)c1)c1ccccc1	ZINC000061902437	563147782	/nfs/dbraw/zinc/14/77/82/563147782.db2.gz	AYDUPPVGSRURBE-QFIPXVFZSA-N	-1	0	425.510	2.332	3	30		IEEFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)Cc1ccccc1Cl	ZINC000061927206	563150110	/nfs/dbraw/zinc/15/01/10/563150110.db2.gz	KEWGXJJWUPCHBN-FQEVSTJZSA-N	-1	0	431.901	2.250	3	30		IEEFRM
N#CCc1ccc(N2CCN(CCn3c([O-])nc4c5ccccc5[nH]c4c3=O)CC2)cc1	ZINC000013523158	562991446	/nfs/dbraw/zinc/99/14/46/562991446.db2.gz	WLWSNVBUVBRFDK-UHFFFAOYSA-N	-1	0	428.496	2.472	1	30		IEEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)[O-])CCCC1	ZINC000013745111	563003859	/nfs/dbraw/zinc/00/38/59/563003859.db2.gz	HBEAZNZXLOCVEL-ROUUACIJSA-N	-1	0	447.557	2.369	1	30		IEEFRM
Nc1ccc(C[C@H](S)C(=O)NCC(=O)N2[C@@H](c3ccccc3)CC[C@H]2C(=O)[O-])cc1	ZINC000013756710	563004478	/nfs/dbraw/zinc/00/44/78/563004478.db2.gz	SYTRFHCIZVUCAW-QYZOEREBSA-N	-1	0	427.526	2.043	1	30		IEEFRM
N=C(N)Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)[O-])CC3CCCC3)cc21	ZINC000014960760	563016052	/nfs/dbraw/zinc/01/60/52/563016052.db2.gz	ZXCUCSAPANYTAE-UHFFFAOYSA-N	-1	0	439.925	2.059	1	30		IEEFRM
O=C([O-])CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CS[C@H]1c1ccccc1	ZINC000026284454	563030736	/nfs/dbraw/zinc/03/07/36/563030736.db2.gz	WPBIKWVRPXPANA-FIKGOQFSSA-N	-1	0	430.551	2.371	1	30		IEEFRM
C/C(=N\OCCC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12)c1ccc(Cl)cc1	ZINC000029209405	563076506	/nfs/dbraw/zinc/07/65/06/563076506.db2.gz	AVBDHWQFTBLBSD-LPYUYNOQSA-N	-1	0	437.905	2.229	1	30		IEEFRM
O=S(=O)([N-]c1ccc2c(c1)/C(=N/NC1=NCCN1)CC2)c1c(Cl)nc2sccn21	ZINC000045284183	563128005	/nfs/dbraw/zinc/12/80/05/563128005.db2.gz	AIZSVQXXMKTPQP-LPYMAVHISA-N	-1	0	449.949	2.049	1	30		IEEFRM
CC(C)(C(=O)N1CC[C@]1(C)C(=O)[N-]S(=O)(=O)c1cccc(C#N)c1)c1ccccc1	ZINC000061902435	563147742	/nfs/dbraw/zinc/14/77/42/563147742.db2.gz	AYDUPPVGSRURBE-JOCHJYFZSA-N	-1	0	425.510	2.332	3	30		IEEFRM
CC(=O)Nn1c(Cc2c3c(sc2NCCC(=O)[O-])CCCC3)nnc1SCC#N	ZINC000072174894	563165265	/nfs/dbraw/zinc/16/52/65/563165265.db2.gz	JXHYQNXMVZAEOL-UHFFFAOYSA-N	-1	0	434.547	2.401	1	30		IEEFRM
C[N+](C)(C)[C@H](Cc1cc(Br)c([O-])c(I)c1)C(=O)[O-]	ZINC000095560174	563182117	/nfs/dbraw/zinc/18/21/17/563182117.db2.gz	JRMILWBTUZMVEQ-SNVBAGLBSA-O	-1	0	429.072	2.461	1	30		IEEFRM
C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-]	ZINC000003820893	562938784	/nfs/dbraw/zinc/93/87/84/562938784.db2.gz	UACOVYDVQRXMCG-BEVDRBHNSA-N	-1	0	426.538	2.318	1	30		IEEFRM
CC(C)C[C@H]([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO	ZINC000010450335	562978673	/nfs/dbraw/zinc/97/86/73/562978673.db2.gz	STWCTQDLUUVJMC-YFKPBYRVSA-N	-1	0	428.273	2.252	1	30		IEEFRM
CC(C)C[C@@H]([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO	ZINC000010450334	562978699	/nfs/dbraw/zinc/97/86/99/562978699.db2.gz	STWCTQDLUUVJMC-RXMQYKEDSA-N	-1	0	428.273	2.252	1	30		IEEFRM
O=C([O-])[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1	ZINC000013747300	563004154	/nfs/dbraw/zinc/00/41/54/563004154.db2.gz	PBAQRCCDAIVTON-UFYCRDLUSA-N	-1	0	426.538	2.331	1	30		IEEFRM
N=C(N)Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)[O-])c3ccccc3)cc21	ZINC000014960752	563016060	/nfs/dbraw/zinc/01/60/60/563016060.db2.gz	BPIQTAJUHXPPEI-UHFFFAOYSA-N	-1	0	433.877	2.073	1	30		IEEFRM
O=C([O-])CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CS[C@@H]1c1ccccc1	ZINC000026281097	563030727	/nfs/dbraw/zinc/03/07/27/563030727.db2.gz	WPBIKWVRPXPANA-XGHQBKJUSA-N	-1	0	430.551	2.371	1	30		IEEFRM
O=C([O-])CN1C[C@H](c2ccccc2)SC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O	ZINC000026287850	563030813	/nfs/dbraw/zinc/03/08/13/563030813.db2.gz	COPXAAZKNJHNPD-GBESFXJTSA-N	-1	0	444.578	2.414	1	30		IEEFRM
N#CCSc1nnc(Cc2csc(NCCC(=O)[O-])n2)n1NC(=O)c1ccccc1	ZINC000028712139	563062853	/nfs/dbraw/zinc/06/28/53/563062853.db2.gz	FDDOKWKRYTUZJI-UHFFFAOYSA-N	-1	0	443.514	2.212	1	30		IEEFRM
C/C(=N\OCCC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@@H]12)c1ccc(Cl)cc1	ZINC000029209401	563076532	/nfs/dbraw/zinc/07/65/32/563076532.db2.gz	AVBDHWQFTBLBSD-GPUSEPGNSA-N	-1	0	437.905	2.229	1	30		IEEFRM
CCOC(=O)c1cc(C#N)c(N2CC(C(=O)[N-]S(=O)(=O)c3ccccc3)C2)nc1C	ZINC000038268961	563097280	/nfs/dbraw/zinc/09/72/80/563097280.db2.gz	ZOTDNPNVLACERX-UHFFFAOYSA-N	-1	0	428.470	2.220	1	30		IEEFRM
Cc1ccc(C(=O)N[C@@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])c(Cl)n1	ZINC000040764189	563106596	/nfs/dbraw/zinc/10/65/96/563106596.db2.gz	ABCHASYYDWHBEM-JKSUJKDBSA-N	-1	0	435.933	2.274	1	30		IEEFRM
C=C1C(=O)[C@]2(OC)C(=O)O[C@@]34C[C@H](C)C(C(=O)[O-])=C[C@@H]3CCC[C@@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@@H]42	ZINC000095554013	563181093	/nfs/dbraw/zinc/18/10/93/563181093.db2.gz	BVDAICNRBGQEJT-PDPGWTCLSA-N	-1	0	448.512	2.044	1	30		IEEFRM
O=C([O-])[C@@H]1CC[C@H](c2cccc(O)c2)N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1	ZINC000013756714	563004459	/nfs/dbraw/zinc/00/44/59/563004459.db2.gz	ZLNCESPOURPNRZ-QYZOEREBSA-N	-1	0	428.510	2.166	1	30		IEEFRM
O=C([O-])[C@@H]1CC[C@H](c2cccc(O)c2)N1C(=O)CNC(=O)[C@@H](S)Cc1ccc(F)cc1	ZINC000013756778	563004578	/nfs/dbraw/zinc/00/45/78/563004578.db2.gz	MSNIEXCUVQMNJE-QYZOEREBSA-N	-1	0	446.500	2.305	1	30		IEEFRM
O=C([O-])c1cc(/C=N/c2ccc(S(=O)(=O)N[C@@H]3NC=CS3)cc2)c2c(c1)COCO2	ZINC000014949035	563015586	/nfs/dbraw/zinc/01/55/86/563015586.db2.gz	ZOKYADHWUHIRCQ-GICSZMDTSA-N	-1	0	447.494	2.371	1	30		IEEFRM
Cc1ccc(S(=O)([O-])=NC(=O)Nn2c(=O)c(=O)[nH]c3cc(Cl)c(Cl)cc32)cc1	ZINC000026641098	563034355	/nfs/dbraw/zinc/03/43/55/563034355.db2.gz	LIEOAMRCSJODKL-UHFFFAOYSA-N	-1	0	443.268	2.151	1	30		IEEFRM
Cc1ccc(C(=O)N[C@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])c(Cl)n1	ZINC000040764190	563106582	/nfs/dbraw/zinc/10/65/82/563106582.db2.gz	ABCHASYYDWHBEM-HZPDHXFCSA-N	-1	0	435.933	2.274	1	30		IEEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)c1ccc2cc[nH]c2c1	ZINC000040766656	563106645	/nfs/dbraw/zinc/10/66/45/563106645.db2.gz	MUGBELSZVRRSIR-IEBWSBKVSA-N	-1	0	425.510	2.398	1	30		IEEFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2cccc(C#N)c2)CCN1C(=O)Cc1ccccc1Cl	ZINC000061896261	563147346	/nfs/dbraw/zinc/14/73/46/563147346.db2.gz	BWBLXJCQYIVNIF-HXUWFJFHSA-N	-1	0	431.901	2.250	3	30		IEEFRM
COc1ccnc(NC(=O)N=S(=O)([O-])c2cc(NC(=O)C(C)C)ccc2Cl)n1	ZINC000073280317	563171830	/nfs/dbraw/zinc/17/18/30/563171830.db2.gz	SVPDAEURKVJXAR-UHFFFAOYSA-N	-1	0	427.870	2.448	1	30		IEEFRM
Cc1c(-n2cc(C(=O)c3ccccc3[O-])cc(C#N)c2=O)c(=O)n(-c2ccccc2)n1C	ZINC000002644874	562929152	/nfs/dbraw/zinc/92/91/52/562929152.db2.gz	JUQDWSUYQHMNBD-UHFFFAOYSA-N	-1	0	426.432	2.444	3	30		IEEFRM
O=C([O-])c1cc(S(=O)(=O)N/N=C\c2c3ccccc3[n+]([O-])c3ccccc23)ccc1O	ZINC000005884129	562945226	/nfs/dbraw/zinc/94/52/26/562945226.db2.gz	LQUPOPRZGFKHAG-UUYOSTAYSA-N	-1	0	437.433	2.343	1	30		IEEFRM
O=C([O-])[C@@H]1CC[C@H](c2cccc(O)c2)N1C(=O)CNC(=O)[C@H](S)Cc1ccc(F)cc1	ZINC000026576414	563033741	/nfs/dbraw/zinc/03/37/41/563033741.db2.gz	MSNIEXCUVQMNJE-CEXWTWQISA-N	-1	0	446.500	2.305	1	30		IEEFRM
COc1cc(OC)nc(NC(=O)N=S(=O)([O-])c2sccc2COCC(F)F)n1	ZINC000034205874	563085725	/nfs/dbraw/zinc/08/57/25/563085725.db2.gz	JMQZHIQNCMWQSJ-UHFFFAOYSA-N	-1	0	438.434	2.052	1	30		IEEFRM
Cc1cc(C(=O)N[C@@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])cc(C)c1O	ZINC000036185324	563091777	/nfs/dbraw/zinc/09/17/77/563091777.db2.gz	MQPIZZYYYNDDAG-ZWKOTPCHSA-N	-1	0	430.526	2.239	1	30		IEEFRM
CCCCCCC[P@@](=O)([O-])CNC(=O)[C@H](CC(C)C)NC(=O)CC[C@H]([NH3+])C(=O)[O-]	ZINC000044031824	563121556	/nfs/dbraw/zinc/12/15/56/563121556.db2.gz	RCCNZGOUINUSBH-HOTGVXAUSA-N	-1	0	435.502	2.024	1	30		IEEFRM
COCCNS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)[O-])c1	ZINC000073161423	563169488	/nfs/dbraw/zinc/16/94/88/563169488.db2.gz	HZLZJBCEVLUEPY-UHFFFAOYSA-N	-1	0	437.901	2.436	1	30		IEEFRM
CC(C)[C@H](S)C(=O)N[C@@]1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)[O-])C[C@H]2CC[C@@H]1C2	ZINC000013745090	581093480	/nfs/dbraw/zinc/09/34/80/581093480.db2.gz	DLLWEEYOIQTAHB-UMKYXIEKSA-N	-1	0	434.558	2.134	1	30		IEEFRM