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([O-])[C@@H](CC#CC[NH+]1CCOCC1)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1	ZINC000026008386	561765790	/nfs/dbraw/zinc/76/57/90/561765790.db2.gz	AWDSUFIHUSMPAR-OAQYLSRUSA-N	0	2	550.431	2.159	1	30		KEEFLN
O=C([O-])[C@H](CC#CC[NH+]1CCOCC1)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1	ZINC000026008392	561765733	/nfs/dbraw/zinc/76/57/33/561765733.db2.gz	AWDSUFIHUSMPAR-NRFANRHFSA-N	0	2	550.431	2.159	1	30		KEEFLN
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CNC(O)=NS(=O)(=O)c2ccc(Cl)cc2)C(=O)NO)cc1	ZINC000026252400	561774391	/nfs/dbraw/zinc/77/43/91/561774391.db2.gz	IKGRNTUENROFIR-OAQYLSRUSA-N	0	2	641.080	2.035	1	30		KEEFLN
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]CC(F)(F)CN2)c1)c1cc(Cl)cc(Br)c1O	ZINC000028714233	561954788	/nfs/dbraw/zinc/95/47/88/561954788.db2.gz	XAUUUINGDJNDAE-MRXNPFEDSA-N	0	2	604.792	2.391	1	30		KEEFLN
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]CC(F)(F)CN2)c1)c1cc(Cl)cc(Br)c1O	ZINC000028714234	561955053	/nfs/dbraw/zinc/95/50/53/561955053.db2.gz	XAUUUINGDJNDAE-INIZCTEOSA-N	0	2	604.792	2.391	1	30		KEEFLN
COC(N)=NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(O)=NS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000029480876	562027386	/nfs/dbraw/zinc/02/73/86/562027386.db2.gz	CFJPGNXSPHQGHV-UIOOFZCWSA-N	0	2	670.770	2.078	1	30		KEEFLN
COC(N)=NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(O)=NS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000029480880	562027375	/nfs/dbraw/zinc/02/73/75/562027375.db2.gz	CFJPGNXSPHQGHV-IZZNHLLZSA-N	0	2	670.770	2.078	1	30		KEEFLN
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000029550631	562030934	/nfs/dbraw/zinc/03/09/34/562030934.db2.gz	SUUBRBFNGWTJGV-HVRXFSNBSA-N	0	2	671.524	2.466	1	30		KEEFLN
Cc1cccc(S(=O)(=O)N=C(O)NCCSCCNC(O)=NS(=O)(=O)c2cccc(C)c2)c1	ZINC000040380505	562073472	/nfs/dbraw/zinc/07/34/72/562073472.db2.gz	KTSKTUPBXNMISE-UHFFFAOYSA-N	0	2	514.651	2.121	1	30		KEEFLN
Cc1cccc(S(=O)(=O)N=C(O)NCCC#CCCNC(O)=NS(=O)(=O)c2cccc(C)c2)c1	ZINC000040380603	562073570	/nfs/dbraw/zinc/07/35/70/562073570.db2.gz	DWZMVZLKMIUGLW-UHFFFAOYSA-N	0	2	506.606	2.172	1	30		KEEFLN
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)[C@]1(CCc2cc4cc(C=O)[nH]c(O)c-4c(=O)c21)C3=O	ZINC000040829433	562079936	/nfs/dbraw/zinc/07/99/36/562079936.db2.gz	AIFKEWMRNIBNNU-SANMLTNESA-N	0	2	501.403	2.042	1	30		KEEFLN
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)[C@]1(CCc2cc4cc(C=O)[nH]c(=O)c4c(O)c21)C3=O	ZINC000040829433	562079932	/nfs/dbraw/zinc/07/99/32/562079932.db2.gz	AIFKEWMRNIBNNU-SANMLTNESA-N	0	2	501.403	2.042	1	30		KEEFLN
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)[C@]1(CCc2c1c(O)c1c(=O)[nH]c(C=O)cc1c2Cl)C3=O	ZINC000043524327	562648969	/nfs/dbraw/zinc/64/89/69/562648969.db2.gz	QLWUKQDIYSBTRL-SANMLTNESA-N	0	2	535.848	2.283	1	30		KEEFLN
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)[C@]1(CCc2c1c(O)c1c(=O)[nH]c(C=O)cc1c2Br)C3=O	ZINC000043531592	562649076	/nfs/dbraw/zinc/64/90/76/562649076.db2.gz	SVZCATYKYVIZDZ-SANMLTNESA-N	0	2	580.299	2.392	1	30		KEEFLN
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)[C@]1(CCc2cc4cc(/C=C/C(C)=O)[nH]c(=O)c4c(O)c21)C3=O	ZINC000044052549	562651823	/nfs/dbraw/zinc/65/18/23/562651823.db2.gz	JYUHMRAKWSMKAT-VMYDRDLKSA-N	0	2	541.468	2.420	1	30		KEEFLN
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)[C@@H]([NH3+])CCC(=O)[O-])c(OC)c2)ccc1OC(=O)[C@@H]([NH3+])CCC(=O)[O-]	ZINC000044281717	562653217	/nfs/dbraw/zinc/65/32/17/562653217.db2.gz	KIWSNQUBEPTHQS-LHVYAWJFSA-N	0	2	626.615	2.154	1	30		KEEFLN
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)[C@]1(CCc2c1c(O)c1c(=O)[nH]c(/C=N/OCCN4CCOCC4)cc1c2Br)C3=O	ZINC000049938118	562695114	/nfs/dbraw/zinc/69/51/14/562695114.db2.gz	APHPTRPXIREYLS-JLAJEBCESA-N	0	2	708.474	2.263	1	30		KEEFLN
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](C)O1	ZINC000058562474	562699301	/nfs/dbraw/zinc/69/93/01/562699301.db2.gz	PXKNMUUIFRQWIN-SJBPOJLYSA-N	0	2	689.539	2.197	1	30		KEEFLN
CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C[C@@H]1C(N)=[NH+]OC	ZINC000064559616	562708447	/nfs/dbraw/zinc/70/84/47/562708447.db2.gz	FGYJHJCPHPDDQB-FTSBASOASA-N	0	2	518.452	2.249	1	30		KEEFLN
CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C[C@H]1C(N)=[NH+]OC	ZINC000064559618	562708452	/nfs/dbraw/zinc/70/84/52/562708452.db2.gz	FGYJHJCPHPDDQB-BZXHGZJKSA-N	0	2	518.452	2.249	1	30		KEEFLN
CCO[NH+]=C(N)[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C/C1=N\OC	ZINC000064559619	562708417	/nfs/dbraw/zinc/70/84/17/562708417.db2.gz	QGYJESKJTKPNNK-BZXHGZJKSA-N	0	2	518.452	2.249	1	30		KEEFLN
CCO[NH+]=C(N)[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C/C1=N\OC	ZINC000064559622	562708429	/nfs/dbraw/zinc/70/84/29/562708429.db2.gz	QGYJESKJTKPNNK-FTSBASOASA-N	0	2	518.452	2.249	1	30		KEEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5ccc(-c6cccnc6)cc5c4O)C[C@H]3C[C@@H]12	ZINC000071294628	562716966	/nfs/dbraw/zinc/71/69/66/562716966.db2.gz	SJSUYBDVWSSIJX-FVJNVVATSA-N	0	2	541.560	2.336	1	30		KEEFLN
N#Cc1ccc(C(=O)N2CCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)cc1	ZINC000072107419	562721258	/nfs/dbraw/zinc/72/12/58/562721258.db2.gz	QPEQHAHYPSQKRM-UHFFFAOYSA-N	0	2	509.522	2.370	1	30		KEEFLN
CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(NN=C(C(C)=O)C(C)=O)c2)c1-c1ccccc1	ZINC000072136398	562727890	/nfs/dbraw/zinc/72/78/90/562727890.db2.gz	KYWMOFHTUPLELW-UHFFFAOYSA-N	0	2	624.661	2.413	1	30		KEEFLN
CCOC(=O)C(=NNc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)OCC)c2-c2ccccc2)c1)C(C)=O	ZINC000072136402	562727891	/nfs/dbraw/zinc/72/78/91/562727891.db2.gz	PMZLKZPZQZYRDP-AJBULDERSA-N	0	2	654.687	2.387	1	30		KEEFLN
CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(N=NC(C(=O)OCC)C(=O)OCC)c2)c1-c1ccccc1	ZINC000072136410	562727934	/nfs/dbraw/zinc/72/79/34/562727934.db2.gz	IUCTWWGACJISNV-UHFFFAOYSA-N	0	2	684.713	2.361	1	30		KEEFLN
C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=CC(=O)O[C@@H]3O)C[C@H]3O[C@]132	ZINC000084652404	562746556	/nfs/dbraw/zinc/74/65/56/562746556.db2.gz	XOWAOIDYRGQZSZ-BRTCEXEWSA-N	0	2	586.634	2.352	1	30		KEEFLN
C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=CC(=O)O[C@H]3O)C[C@H]3O[C@]132	ZINC000084652405	562746516	/nfs/dbraw/zinc/74/65/16/562746516.db2.gz	XOWAOIDYRGQZSZ-NTSJJAPYSA-N	0	2	586.634	2.352	1	30		KEEFLN
C[NH2+]CC[C@]1(C(=O)O[C@@H]2Cc3c(cc4oc(C)cc(O)c-4c3=O)OC2(C)C)O[C@@H]1Cc1cccc(C(N)[NH3+])c1	ZINC000085594083	560064831	/nfs/dbraw/zinc/06/48/31/560064831.db2.gz	QVAPEEYVSUJXEJ-SGQNLQFHSA-N	0	2	537.613	2.338	1	30	biogenic,in-vitro	KEEFLN
C[NH2+]CC[C@@]1(C(=O)O[C@@H]2Cc3c(cc4oc(C)cc(O)c-4c3=O)OC2(C)C)O[C@@H]1Cc1cccc(C(N)[NH3+])c1	ZINC000085594085	560064845	/nfs/dbraw/zinc/06/48/45/560064845.db2.gz	QVAPEEYVSUJXEJ-VDWGHMIBSA-N	0	2	537.613	2.338	1	30	biogenic,in-vitro	KEEFLN
CCOC(=O)c1ccccc1Cn1c(N=NCc2ccc(O)c(OCC)c2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000095560480	562763064	/nfs/dbraw/zinc/76/30/64/562763064.db2.gz	ZMYKEFYPDQQDMS-VYYCAZPPSA-N	0	2	520.546	2.209	1	30		KEEFLN
C=CC[NH+](CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000095607439	562782808	/nfs/dbraw/zinc/78/28/08/562782808.db2.gz	WKZWICLQCCFMIA-MOBIUZRASA-N	0	2	692.858	2.302	1	30		KEEFLN
C=CC[NH+](CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000095607440	562782803	/nfs/dbraw/zinc/78/28/03/562782803.db2.gz	WKZWICLQCCFMIA-XTPLGNKUSA-N	0	2	692.858	2.302	1	30		KEEFLN
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(N3CCOCC3)C4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)NCCO)[C@@H]1C)C2=O	ZINC000095607498	562782827	/nfs/dbraw/zinc/78/28/27/562782827.db2.gz	NVECDTMMTYAAQI-XHVPATRLSA-N	0	2	825.909	2.446	1	30		KEEFLN
C#CCN(c1c[nH+]c(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)[O-])S(C)(=O)=O	ZINC000096273505	562794521	/nfs/dbraw/zinc/79/45/21/562794521.db2.gz	GDLQGBLMGXDNRQ-NRFANRHFSA-N	0	2	558.661	2.424	1	30		KEEFLN
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](CSC4CCCC4)[C@H]3C[C@@H]12	ZINC000100753973	562807314	/nfs/dbraw/zinc/80/73/14/562807314.db2.gz	OKIUTKPINBNARN-PEDMCIBRSA-N	0	2	528.627	2.181	1	30		KEEFLN
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](CSC4CCCC4)[C@H]3C[C@H]12	ZINC000100753979	562807331	/nfs/dbraw/zinc/80/73/31/562807331.db2.gz	OKIUTKPINBNARN-SDPGQMBZSA-N	0	2	528.627	2.181	1	30		KEEFLN
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](CSC4CCCC4)[C@@H]3C[C@@H]12	ZINC000100753982	562807301	/nfs/dbraw/zinc/80/73/01/562807301.db2.gz	OKIUTKPINBNARN-DILJZEMBSA-N	0	2	528.627	2.181	1	30		KEEFLN
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](CSC4CCCC4)[C@@H]3C[C@H]12	ZINC000100753989	562807308	/nfs/dbraw/zinc/80/73/08/562807308.db2.gz	OKIUTKPINBNARN-YEIMAREXSA-N	0	2	528.627	2.181	1	30		KEEFLN
CCOC(OCC)c1ccc(C(O)=CC(=O)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)cc1	ZINC000100803648	562808038	/nfs/dbraw/zinc/80/80/38/562808038.db2.gz	WHXHAHNRHHJDLQ-RNQCOCHPSA-N	0	2	508.608	2.201	1	30		KEEFLN
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc[nH+]cc2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000103255014	562820677	/nfs/dbraw/zinc/82/06/77/562820677.db2.gz	KDLQVRKHYISWNC-WRPSAHPZSA-N	0	2	633.768	2.039	1	30		KEEFLN
COC(=O)[C@]12Oc3cc(C)c(-c4c(C)cc5c(c4O)C(=O)C4C(=O)CC[C@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C(=O)C1C(=O)CC[C@@H]2O	ZINC000150565354	562844977	/nfs/dbraw/zinc/84/49/77/562844977.db2.gz	NCPFIXCVFFDLAF-WOQPHPHSSA-N	0	2	638.578	2.289	1	30		KEEFLN
COC(=O)[C@]12Oc3c(c(O)cc(C)c3-c3c(C)cc4c(c3O)C(=O)C3C(=O)CC[C@H](O)[C@@]3(C(=O)OC)O4)C(=O)C1=C(O)CC[C@@H]2O	ZINC000150596975	562846759	/nfs/dbraw/zinc/84/67/59/562846759.db2.gz	XCEBYCVVMDDYRZ-WOQPHPHSSA-N	0	2	638.578	2.289	1	30		KEEFLN
COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)[C@@H](O)C4C(=O)C[C@H](C)[C@@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(=O)C1C(=O)C[C@H](C)[C@H]2O	ZINC000150620693	562848878	/nfs/dbraw/zinc/84/88/78/562848878.db2.gz	IODWZVMVQOCZTC-JVVYTJBHSA-N	0	2	640.594	2.015	1	30		KEEFLN
COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)[C@H](O)C4C(=O)C[C@H](C)[C@@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(=O)C1C(=O)C[C@H](C)[C@H]2O	ZINC000150620694	562848865	/nfs/dbraw/zinc/84/88/65/562848865.db2.gz	IODWZVMVQOCZTC-VJEPXLJTSA-N	0	2	640.594	2.015	1	30		KEEFLN
CNC1=C2NC(=O)[C@@H](C)CC(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@]3(C)Oc4c(c(c(c(O)c4C)C2=O)C1=O)C3=O	ZINC000169347173	562861913	/nfs/dbraw/zinc/86/19/13/562861913.db2.gz	VEBIDYNNYKLBSI-MXLQOZLGSA-N	0	2	740.803	2.270	1	30		KEEFLN
CNC1=C2NC(=O)[C@H](C)CC(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@]3(C)Oc4c(c(c(c(O)c4C)C2=O)C1=O)C3=O	ZINC000169347176	562861905	/nfs/dbraw/zinc/86/19/05/562861905.db2.gz	VEBIDYNNYKLBSI-RHKGOSHQSA-N	0	2	740.803	2.270	1	30		KEEFLN
CNC1=C2NC(=O)C(C)=CC(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@]3(C)Oc4c(c(c(c(O)c4C)C2=O)C1=O)C3=O	ZINC000169347203	562861932	/nfs/dbraw/zinc/86/19/32/562861932.db2.gz	YWLJCVWXOMDDHW-OOYVHYLYSA-N	0	2	738.787	2.190	1	30		KEEFLN
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[N@H+](CCc2ccccc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000169694080	562865152	/nfs/dbraw/zinc/86/51/52/562865152.db2.gz	FKHAITKWFLAWHU-HQDIIVCGSA-N	0	2	657.834	2.452	1	30		KEEFLN
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[N@@H+](CCc2ccccc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000169694080	562865151	/nfs/dbraw/zinc/86/51/51/562865151.db2.gz	FKHAITKWFLAWHU-HQDIIVCGSA-N	0	2	657.834	2.452	1	30		KEEFLN
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2cc(N3CCCCC3)nc(OC)[nH+]2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000169694137	562865221	/nfs/dbraw/zinc/86/52/21/562865221.db2.gz	RGYZNVVVFFPAAP-NBTABURQSA-N	0	2	744.916	2.203	1	30		KEEFLN
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2cc(N3CCCCC3)[nH+]c(OC)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000169694137	562865220	/nfs/dbraw/zinc/86/52/20/562865220.db2.gz	RGYZNVVVFFPAAP-NBTABURQSA-N	0	2	744.916	2.203	1	30		KEEFLN
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2cc(OC)[nH+]c(N3CCCCC3)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000169694138	562865210	/nfs/dbraw/zinc/86/52/10/562865210.db2.gz	HPHUUFLJXSOFQS-NBTABURQSA-N	0	2	744.916	2.203	1	30		KEEFLN
COCCNC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4cccc(C#N)c4)sc3c2)cc1	ZINC000222117285	562879671	/nfs/dbraw/zinc/87/96/71/562879671.db2.gz	DDWDJPVUGOSOSC-AREMUKBSSA-N	0	2	655.780	2.272	1	30		KEEFLN
COCCNC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4cccc(C#N)c4)sc3c2)cc1	ZINC000222117285	562879670	/nfs/dbraw/zinc/87/96/70/562879670.db2.gz	DDWDJPVUGOSOSC-AREMUKBSSA-N	0	2	655.780	2.272	1	30		KEEFLN
COCCNC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4cccc(C#N)c4)sc3c2)cc1	ZINC000222117348	562879627	/nfs/dbraw/zinc/87/96/27/562879627.db2.gz	DDWDJPVUGOSOSC-SANMLTNESA-N	0	2	655.780	2.272	1	30		KEEFLN
COCCNC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4cccc(C#N)c4)sc3c2)cc1	ZINC000222117348	562879626	/nfs/dbraw/zinc/87/96/26/562879626.db2.gz	DDWDJPVUGOSOSC-SANMLTNESA-N	0	2	655.780	2.272	1	30		KEEFLN
CC(=O)N[C@@H](CCCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCc1ccc(S(N)(=O)=O)cc1	ZINC000299823911	562883102	/nfs/dbraw/zinc/88/31/02/562883102.db2.gz	BSGOFISATRMOMZ-FQEVSTJZSA-N	0	2	598.723	2.031	1	30		KEEFLN
CC(=O)N[C@H](CCCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCc1ccc(S(N)(=O)=O)cc1	ZINC000299823915	562883097	/nfs/dbraw/zinc/88/30/97/562883097.db2.gz	BSGOFISATRMOMZ-HXUWFJFHSA-N	0	2	598.723	2.031	1	30		KEEFLN
CC(C)(C)OC(=O)N=C(NCCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)NC(=O)OC(C)(C)C	ZINC000299825599	562883640	/nfs/dbraw/zinc/88/36/40/562883640.db2.gz	MBJZVMHVCJVIOU-UHFFFAOYSA-N	0	2	527.644	2.178	1	30		KEEFLN
CC(C)(C)OC(=O)N=C(NCCCC(=O)NCc1ccc(S(N)(=O)=O)cc1)NC(=O)OC(C)(C)C	ZINC000299826671	562883927	/nfs/dbraw/zinc/88/39/27/562883927.db2.gz	RFYGFOLHAAFUFN-UHFFFAOYSA-N	0	2	513.617	2.136	1	30		KEEFLN
CC(=O)N[C@@H](CCCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1	ZINC000299826688	562883932	/nfs/dbraw/zinc/88/39/32/562883932.db2.gz	RSDQBPBIBVJSTA-NRFANRHFSA-N	0	2	612.750	2.073	1	30		KEEFLN
CC(=O)N[C@H](CCCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1	ZINC000299826692	562883945	/nfs/dbraw/zinc/88/39/45/562883945.db2.gz	RSDQBPBIBVJSTA-OAQYLSRUSA-N	0	2	612.750	2.073	1	30		KEEFLN
CN(CCOc1ccc(-c2nc3c(c(=O)n(Cc4ccccc4C#N)c(=O)n3C)n2CC(=O)[O-])cc1)c1cccc[nH+]1	ZINC000299827998	562884284	/nfs/dbraw/zinc/88/42/84/562884284.db2.gz	QANXUGFMJQGOCV-UHFFFAOYSA-N	0	2	565.590	2.478	1	30		KEEFLN
Cn1ccc(N=C2C=CC(=[NH+]C([O-])=c3ccc(=C(O)Nc4ccc(Nc5ccn(C)c(=N)n5)cc4)cc3)C=C2)nc1=N	ZINC000377819986	562896191	/nfs/dbraw/zinc/89/61/91/562896191.db2.gz	WMCSASKZQZUMPB-UHFFFAOYSA-O	0	2	561.630	2.144	1	30		KEEFLN
CC(C)(C)NC(=O)[C@H]1C[N@@H+](Cc2cccnc2)CCN1C[S@+](N)(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O	ZINC000377848894	562896442	/nfs/dbraw/zinc/89/64/42/562896442.db2.gz	WTJYYEJFCDSKDN-XXGDKNECSA-O	0	2	647.866	2.447	1	30		KEEFLN
CC(C)(C)NC(=O)[C@H]1C[N@H+](Cc2cccnc2)CCN1C[S@+](N)(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O	ZINC000377848894	562896441	/nfs/dbraw/zinc/89/64/41/562896441.db2.gz	WTJYYEJFCDSKDN-XXGDKNECSA-O	0	2	647.866	2.447	1	30		KEEFLN
CC(C)(C)NC(=O)[C@H]1C[N@@H+](Cc2cccnc2)CCN1C[S@@+](N)(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O	ZINC000377848895	562896425	/nfs/dbraw/zinc/89/64/25/562896425.db2.gz	WTJYYEJFCDSKDN-YICRQZMBSA-O	0	2	647.866	2.447	1	30		KEEFLN
CC(C)(C)NC(=O)[C@H]1C[N@H+](Cc2cccnc2)CCN1C[S@@+](N)(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O	ZINC000377848895	562896424	/nfs/dbraw/zinc/89/64/24/562896424.db2.gz	WTJYYEJFCDSKDN-YICRQZMBSA-O	0	2	647.866	2.447	1	30		KEEFLN
COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C[C@@](C(=O)OC)([C@@H]4OC(=O)C[C@@H]4C)O5)c(O)c3C(=O)C1C(=O)C[C@H](C)[C@H]2O	ZINC000653790189	562912574	/nfs/dbraw/zinc/91/25/74/562912574.db2.gz	MLEYBVBRIZGXRW-BRUKEMFCSA-N	0	2	638.578	2.293	1	30		KEEFLN
COC(=O)[C@@]12Oc3ccc(-c4ccc(O)c5c4O[C@](C(=O)OC)([C@@H]4OC(=O)C[C@@H]4C)CC5=O)c(O)c3C(=O)C1C(=O)C[C@H](C)[C@H]2O	ZINC000653804889	562913586	/nfs/dbraw/zinc/91/35/86/562913586.db2.gz	GHQRQPAIRKIZDP-BRUKEMFCSA-N	0	2	638.578	2.293	1	30		KEEFLN
COc1cc2c(c(O)c1C1=C(OC)C(=O)c3c(O)c4c(c(O)c3C1=O)C(=O)O[C@@H](C)C4)C(=O)C1=C(C[C@H](C)OC1=O)C2=O	ZINC000653850831	562915526	/nfs/dbraw/zinc/91/55/26/562915526.db2.gz	POMVVDYVRRMZDL-IUCAKERBSA-N	0	2	590.493	2.361	1	30		KEEFLN