smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O	ZINC000016052371	561753858	/nfs/dbraw/zinc/75/38/58/561753858.db2.gz	MJZAZMKENKZBAJ-QTOWJTHWSA-N	-1	2	509.501	-1.479	1	30	in-vivo	KAEFLM
Cn1c(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N/OCCF)c4csc(N)n4)[C@H]3CC2)n[nH]c(=O)c1=O	ZINC000026143752	561767072	/nfs/dbraw/zinc/76/70/72/561767072.db2.gz	WDDFWLOQFLMRMT-KZXIWXPYSA-N	-1	2	554.542	-1.225	1	30		KAEFLM
CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](C=O)CC(=O)[O-]	ZINC000027080293	561834886	/nfs/dbraw/zinc/83/48/86/561834886.db2.gz	LJNJYMYHYQWNJJ-CWJKEVGVSA-N	-1	2	588.574	-1.602	1	30		KAEFLM
CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C=O)CC(=O)[O-]	ZINC000027080293	561834885	/nfs/dbraw/zinc/83/48/85/561834885.db2.gz	LJNJYMYHYQWNJJ-CWJKEVGVSA-N	-1	2	588.574	-1.602	1	30		KAEFLM
C[NH2+]n1c(=N)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@@H]2SC1	ZINC000027214122	561847812	/nfs/dbraw/zinc/84/78/12/561847812.db2.gz	GIHUXKKEQVECAD-GUYCJALGSA-O	-1	2	639.722	-1.140	1	30		KAEFLM
C[NH2+]n1c(=N)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@H]2SC1	ZINC000027214126	561847757	/nfs/dbraw/zinc/84/77/57/561847757.db2.gz	GIHUXKKEQVECAD-SUMWQHHRSA-O	-1	2	639.722	-1.140	1	30		KAEFLM
C[NH2+]n1c(=N)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@@H]2SC1	ZINC000027214129	561847806	/nfs/dbraw/zinc/84/78/06/561847806.db2.gz	GIHUXKKEQVECAD-DYVFJYSZSA-O	-1	2	639.722	-1.140	1	30		KAEFLM
C[NH2+]n1c(=N)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@H]2SC1	ZINC000027214132	561847922	/nfs/dbraw/zinc/84/79/22/561847922.db2.gz	GIHUXKKEQVECAD-CXAGYDPISA-O	-1	2	639.722	-1.140	1	30		KAEFLM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N\O)c3ccc(NS(C)(=O)=O)cc3)[C@@H]2OC1	ZINC000028016709	561897401	/nfs/dbraw/zinc/89/74/01/561897401.db2.gz	HHZGDWPRXOHSJY-BYACCURGSA-N	-1	2	552.551	-1.426	1	30		KAEFLM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N\O)c3ccc(NS(C)(=O)=O)cc3)[C@H]2OC1	ZINC000028016710	561897416	/nfs/dbraw/zinc/89/74/16/561897416.db2.gz	HHZGDWPRXOHSJY-UHTICBODSA-N	-1	2	552.551	-1.426	1	30		KAEFLM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O)c3ccc(NS(C)(=O)=O)cc3)[C@@H]2OC1	ZINC000028016714	561897582	/nfs/dbraw/zinc/89/75/82/561897582.db2.gz	HHZGDWPRXOHSJY-MMNCZIGJSA-N	-1	2	552.551	-1.426	1	30		KAEFLM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O)c3ccc(NS(C)(=O)=O)cc3)[C@H]2OC1	ZINC000028016725	561897564	/nfs/dbraw/zinc/89/75/64/561897564.db2.gz	HHZGDWPRXOHSJY-PJVNKMEESA-N	-1	2	552.551	-1.426	1	30		KAEFLM
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)[N-]S(=O)(=O)C(F)(F)F	ZINC000029127830	562000348	/nfs/dbraw/zinc/00/03/48/562000348.db2.gz	YCHWEOLIVGHDAF-VYJAJWGXSA-N	-1	2	720.732	-1.177	1	30		KAEFLM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C=C4CCN(Cc5nn[nH]n5)C4=O)CS[C@H]23)cs1	ZINC000029487472	562028591	/nfs/dbraw/zinc/02/85/91/562028591.db2.gz	PPPISXQCZWLQNS-RQQWBKNBSA-N	-1	2	546.551	-1.486	1	30		KAEFLM
[NH3+]CCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000049780023	562681282	/nfs/dbraw/zinc/68/12/82/562681282.db2.gz	RAWJSHDBLAKMLA-VUBDRERZSA-N	-1	2	662.770	-1.530	1	30		KAEFLM
[NH3+]CCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000049780023	562681281	/nfs/dbraw/zinc/68/12/81/562681281.db2.gz	RAWJSHDBLAKMLA-VUBDRERZSA-N	-1	2	662.770	-1.530	1	30		KAEFLM
NC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)c1ccccc1N	ZINC000049823211	562687091	/nfs/dbraw/zinc/68/70/91/562687091.db2.gz	KZIQQTIGTNFZBR-TUFLPTIASA-N	-1	2	716.730	-1.810	1	30		KAEFLM
CC#CCN(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	ZINC000049841289	562688191	/nfs/dbraw/zinc/68/81/91/562688191.db2.gz	ZXVLUAGHMHZXSY-VABKMULXSA-N	-1	2	652.642	-1.176	1	30		KAEFLM
CC#CCN(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	ZINC000049841289	562688190	/nfs/dbraw/zinc/68/81/90/562688190.db2.gz	ZXVLUAGHMHZXSY-VABKMULXSA-N	-1	2	652.642	-1.176	1	30		KAEFLM
C=CCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O	ZINC000049888767	562691461	/nfs/dbraw/zinc/69/14/61/562691461.db2.gz	WRXBRNLPJUEBTL-ZJZGAYNASA-N	-1	2	727.709	-2.618	1	30		KAEFLM
C=CCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O	ZINC000049888767	562691460	/nfs/dbraw/zinc/69/14/60/562691460.db2.gz	WRXBRNLPJUEBTL-ZJZGAYNASA-N	-1	2	727.709	-2.618	1	30		KAEFLM
C=CCCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O	ZINC000049889482	562692145	/nfs/dbraw/zinc/69/21/45/562692145.db2.gz	QYYNSOFUIFQFHO-QORCZRPOSA-N	-1	2	741.736	-2.228	1	30		KAEFLM
C=CCCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O	ZINC000049889482	562692144	/nfs/dbraw/zinc/69/21/44/562692144.db2.gz	QYYNSOFUIFQFHO-QORCZRPOSA-N	-1	2	741.736	-2.228	1	30		KAEFLM
C=CCNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O	ZINC000049898194	562692295	/nfs/dbraw/zinc/69/22/95/562692295.db2.gz	MDFCQEHOLKPTOW-FKBYEOEOSA-N	-1	2	640.631	-1.095	1	30		KAEFLM
C=CCNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O	ZINC000049898194	562692294	/nfs/dbraw/zinc/69/22/94/562692294.db2.gz	MDFCQEHOLKPTOW-FKBYEOEOSA-N	-1	2	640.631	-1.095	1	30		KAEFLM
C=CCN(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	ZINC000049898318	562692431	/nfs/dbraw/zinc/69/24/31/562692431.db2.gz	MFCYQTIQISAEKB-FKBYEOEOSA-N	-1	2	640.631	-1.014	1	30		KAEFLM
C=CCN(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	ZINC000049898318	562692430	/nfs/dbraw/zinc/69/24/30/562692430.db2.gz	MFCYQTIQISAEKB-FKBYEOEOSA-N	-1	2	640.631	-1.014	1	30		KAEFLM
C=C(NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(C)c1=O)N1C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C1=O	ZINC000058522942	562698610	/nfs/dbraw/zinc/69/86/10/562698610.db2.gz	SHCPLELQFWWVNX-UPNBPFBFSA-N	-1	2	652.628	-2.554	1	30		KAEFLM
C[NH+](C)[C@@H]1C([O-])=C(C(=O)N[C@@H](C(=O)[O-])N2CC[NH+](CCO)CC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12	ZINC000084758823	562752755	/nfs/dbraw/zinc/75/27/55/562752755.db2.gz	HRWVXKVRSNICJQ-OJKLYZSSSA-N	-1	2	630.651	-1.563	1	30	in-man	KAEFLM
C[NH+](C)[C@@H]1C([O-])=C(C(=O)N[C@H](C(=O)[O-])N2CC[NH+](CCO)CC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12	ZINC000084758824	562752770	/nfs/dbraw/zinc/75/27/70/562752770.db2.gz	HRWVXKVRSNICJQ-CWWNNZRMSA-N	-1	2	630.651	-1.563	1	30	in-man	KAEFLM
C=CCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CN(CC=C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O	ZINC000095540478	562755775	/nfs/dbraw/zinc/75/57/75/562755775.db2.gz	BEMPOHWMDCORPN-FWEHEUNISA-N	-1	2	767.774	-1.720	1	30		KAEFLM
C=CCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CN(CC=C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O	ZINC000095540478	562755774	/nfs/dbraw/zinc/75/57/74/562755774.db2.gz	BEMPOHWMDCORPN-FWEHEUNISA-N	-1	2	767.774	-1.720	1	30		KAEFLM
C=CCOC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CCCNC(=[NH2+])NC(=O)NC)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)[O-]	ZINC000095543373	562757211	/nfs/dbraw/zinc/75/72/11/562757211.db2.gz	DEFUEKKIKFDTMP-DKEXWMQESA-N	-1	2	775.817	-2.053	1	30		KAEFLM
C=CCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)N(CC=C)C(C)=O	ZINC000095615056	562787045	/nfs/dbraw/zinc/78/70/45/562787045.db2.gz	VEFFDPBMQFXAKU-FWEHEUNISA-N	-1	2	767.774	-1.720	1	30		KAEFLM
C=CCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)N(CC=C)C(C)=O	ZINC000095615056	562787044	/nfs/dbraw/zinc/78/70/44/562787044.db2.gz	VEFFDPBMQFXAKU-FWEHEUNISA-N	-1	2	767.774	-1.720	1	30		KAEFLM
C=CCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(CC=C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O	ZINC000095615075	562787063	/nfs/dbraw/zinc/78/70/63/562787063.db2.gz	OXGYMHFLJADNAQ-FWEHEUNISA-N	-1	2	767.774	-1.720	1	30		KAEFLM
C=CCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(CC=C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O	ZINC000095615075	562787062	/nfs/dbraw/zinc/78/70/62/562787062.db2.gz	OXGYMHFLJADNAQ-FWEHEUNISA-N	-1	2	767.774	-1.720	1	30		KAEFLM
C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC(=O)c1ccccc1N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(N)=O	ZINC000095615474	562787337	/nfs/dbraw/zinc/78/73/37/562787337.db2.gz	DBXQNUOTTUUAMH-RWGWNXGNSA-N	-1	2	750.744	-3.574	1	30		KAEFLM