smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000013455555	562965005	/nfs/dbraw/zinc/96/50/05/562965005.db2.gz	SFYVVTBVRQOHEJ-SRVKXCTJSA-N	-1	1	459.504	-2.942	1	30		JAEFMM
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(=O)N[C@@]1(C(=O)[O-])[C@@H](O)C[C@H]2C(C(N)=O)=CN(C)C[C@H]21	ZINC000013839763	563001571	/nfs/dbraw/zinc/00/15/71/563001571.db2.gz	YABWOCJHKKFQIN-PQFXGCPVSA-N	-1	1	489.551	-2.103	1	30		JAEFMM
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(=O)N[C@@]1(C(=O)[O-])[C@@H](O)C[C@H]2C(C(N)=O)=CN(C)C[C@H]21	ZINC000013839765	563001626	/nfs/dbraw/zinc/00/16/26/563001626.db2.gz	XQLMQZYDYIYOIJ-JTWKAETMSA-N	-1	1	475.524	-2.493	1	30		JAEFMM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@@H](O)[C@H]1O	ZINC000014967046	563009391	/nfs/dbraw/zinc/00/93/91/563009391.db2.gz	YBRKRYFZKHICLS-WERHYGNASA-N	-1	1	475.440	-2.562	1	30	in-vitro	JAEFMM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(=O)[O-])[C@@H](O)[C@H]1O	ZINC000014967079	563009425	/nfs/dbraw/zinc/00/94/25/563009425.db2.gz	KMRBRMHHDAUXAY-UFIIOMENSA-N	-1	1	461.413	-2.952	1	30	in-vitro,metabolite	JAEFMM
CCCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)C[C@H](C)C(=O)[O-]	ZINC000026484012	563028345	/nfs/dbraw/zinc/02/83/45/563028345.db2.gz	OXXFEJARYABMAY-XUXIUFHCSA-N	-1	1	472.543	-1.318	1	30		JAEFMM
C=CCn1c2c(nc(N)[n-]c2=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@](C)(CCC(=O)NC)O[C@H]32)c1=O	ZINC000027109530	563040666	/nfs/dbraw/zinc/04/06/66/563040666.db2.gz	BPBKXWFICGGHRO-FYRUSTAYSA-N	-1	1	450.452	-1.429	1	30		JAEFMM
C=CCn1c2c(nc(N)[n-]c2=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@@](C)(CCC(=O)NC)O[C@H]32)c1=O	ZINC000027109532	563040686	/nfs/dbraw/zinc/04/06/86/563040686.db2.gz	BPBKXWFICGGHRO-LCDNMOJOSA-N	-1	1	450.452	-1.429	1	30		JAEFMM
NC(=[NH2+])NCCC[C@H](N)C(=O)NCC(=O)N[C@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000027555116	563046390	/nfs/dbraw/zinc/04/63/90/563046390.db2.gz	ARNGIGOPGOEJCH-ZNMIVQPWSA-N	-1	1	493.521	-2.745	1	30		JAEFMM
NC(=[NH2+])NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000027650063	563048509	/nfs/dbraw/zinc/04/85/09/563048509.db2.gz	ARNGIGOPGOEJCH-SOUVJXGZSA-N	-1	1	493.521	-2.745	1	30		JAEFMM
N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	ZINC000027885852	563052813	/nfs/dbraw/zinc/05/28/13/563052813.db2.gz	GDBVKVYAIIYDEM-AJNGGQMLSA-N	-1	1	499.546	-3.874	1	30		JAEFMM
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@@H](O)[C@H]1O	ZINC000028641469	563072541	/nfs/dbraw/zinc/07/25/41/563072541.db2.gz	YBRKRYFZKHICLS-AUUVACHUSA-N	-1	1	475.440	-2.562	1	30		JAEFMM
C=C1[C@H](n2ccc([N-]C(=O)O[C@@H](C)[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821200	563080667	/nfs/dbraw/zinc/08/06/67/563080667.db2.gz	MGJXZCFHRCQRSG-QEGKWLMWSA-N	-1	1	497.505	-1.070	1	30		JAEFMM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](O)[C@H]1O	ZINC000029486835	563105594	/nfs/dbraw/zinc/10/55/94/563105594.db2.gz	WRXPXUSZYDNAQP-LEJQEAHTSA-N	-1	1	483.467	-2.461	1	30	in-vitro	JAEFMM
Nc1ncnc2c1ncn2[C@@H]1CO[C@H](COS(=O)(=O)[N-]C(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](O)[C@H]1O	ZINC000040425038	563143104	/nfs/dbraw/zinc/14/31/04/563143104.db2.gz	RIFWEATWVCCARR-QPKSUZNQSA-N	-1	1	497.494	-2.419	1	30		JAEFMM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](O)[C@H]1F	ZINC000040429878	563143458	/nfs/dbraw/zinc/14/34/58/563143458.db2.gz	QACHQGSKIAYOEN-GBPQWNHNSA-N	-1	1	485.458	-1.484	1	30		JAEFMM
Nc1ncnc2c1ncn2[C@@H]1CO[C@H](COS(=O)(=O)[N-]C(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](O)C1	ZINC000040957577	563161164	/nfs/dbraw/zinc/16/11/64/563161164.db2.gz	GGHJFGKPIBQLFY-ZDEQEGDKSA-N	-1	1	481.495	-1.390	1	30		JAEFMM
C[C@@]1(O)c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21	ZINC000169719838	717156878	/nfs/dbraw/zinc/15/68/78/717156878.db2.gz	JJCWPQJDGPQBDU-OWRQVUSUSA-O	-1	1	459.475	-1.323	1	30		JAEFMM
C[C@@]1(O)c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21	ZINC000169719839	717157170	/nfs/dbraw/zinc/15/71/70/717157170.db2.gz	JJCWPQJDGPQBDU-UHSVMAHBSA-O	-1	1	459.475	-1.323	1	30		JAEFMM
C[C@@]1(O)c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21	ZINC000169719840	717157191	/nfs/dbraw/zinc/15/71/91/717157191.db2.gz	JJCWPQJDGPQBDU-WEAOOFOYSA-O	-1	1	459.475	-1.323	1	30		JAEFMM
C[C@@]1(O)c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21	ZINC000169719841	717157078	/nfs/dbraw/zinc/15/70/78/717157078.db2.gz	JJCWPQJDGPQBDU-AGGSITSCSA-O	-1	1	459.475	-1.323	1	30		JAEFMM
C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3[C@H](O)[C@@H]21	ZINC000169719842	717156971	/nfs/dbraw/zinc/15/69/71/717156971.db2.gz	NJDYMGLCQQPMJN-WUMYIUENSA-O	-1	1	459.475	-1.457	1	30		JAEFMM
C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3[C@H](O)[C@@H]21	ZINC000169719843	717157095	/nfs/dbraw/zinc/15/70/95/717157095.db2.gz	NJDYMGLCQQPMJN-PVQNILPWSA-O	-1	1	459.475	-1.457	1	30		JAEFMM
C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3[C@H](O)[C@@H]21	ZINC000169719844	717157159	/nfs/dbraw/zinc/15/71/59/717157159.db2.gz	NJDYMGLCQQPMJN-KPSIZLHUSA-O	-1	1	459.475	-1.457	1	30		JAEFMM
C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3[C@H](O)[C@@H]21	ZINC000169719845	717156902	/nfs/dbraw/zinc/15/69/02/717156902.db2.gz	NJDYMGLCQQPMJN-SBDYJFEXSA-O	-1	1	459.475	-1.457	1	30		JAEFMM