smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#CCCn1nnnc1CC[C@H](NC(=O)N[C@@H](CCc1nnnn1CCC#N)C(=O)[O-])C(=O)[O-]	ZINC000013529692	562972178	/nfs/dbraw/zinc/97/21/78/562972178.db2.gz	YKDRWFQRVFRZGV-RYUDHWBXSA-N	-2	0	474.442	-1.742	1	30		JAEFRL
CC(C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N[C@H](C=O)CC(=O)[O-]	ZINC000013671614	562982527	/nfs/dbraw/zinc/98/25/27/562982527.db2.gz	ZMZRKOASUWINDA-VEABSNGSSA-N	-2	0	460.440	-2.563	1	30		JAEFRL
CC[C@H](C)[C@@H](NC(=O)[C@@H](S)[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000013803001	562994655	/nfs/dbraw/zinc/99/46/55/562994655.db2.gz	UXBBHVLOFHSZJG-JCRMPLGGSA-N	-2	0	457.527	-1.535	1	30		JAEFRL
CC[C@H](C)[C@@H](NC(=O)[C@H](S)[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000013803003	562994617	/nfs/dbraw/zinc/99/46/17/562994617.db2.gz	UXBBHVLOFHSZJG-ORZSEXNPSA-N	-2	0	457.527	-1.535	1	30		JAEFRL
CC(C)C[C@H](N)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	563001569	/nfs/dbraw/zinc/00/15/69/563001569.db2.gz	YABWOCJHKKFQIN-PQFXGCPVSA-N	-2	0	489.551	-2.103	1	30		JAEFRL
CC(C)[C@H](N)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	563001624	/nfs/dbraw/zinc/00/16/24/563001624.db2.gz	XQLMQZYDYIYOIJ-JTWKAETMSA-N	-2	0	475.524	-2.493	1	30		JAEFRL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H](N)CCC(=O)[O-])[C@@H](O)[C@H]1O	ZINC000014967046	563009389	/nfs/dbraw/zinc/00/93/89/563009389.db2.gz	YBRKRYFZKHICLS-WERHYGNASA-N	-2	0	475.440	-2.562	1	30	in-vitro	JAEFRL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H](N)CC(=O)[O-])[C@@H](O)[C@H]1O	ZINC000014967079	563009423	/nfs/dbraw/zinc/00/94/23/563009423.db2.gz	KMRBRMHHDAUXAY-UFIIOMENSA-N	-2	0	461.413	-2.952	1	30	in-vitro,metabolite	JAEFRL
CC[C@H](C)CC(=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	ZINC000026377211	563026346	/nfs/dbraw/zinc/02/63/46/563026346.db2.gz	BMZQWZIGQOMHQM-ROKCGPLXSA-N	-2	0	474.536	-1.040	1	30		JAEFRL
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)[O-])c3csc(N)n3)[C@@H]2SC1	ZINC000026568042	563029755	/nfs/dbraw/zinc/02/97/55/563029755.db2.gz	CLNIJOCHBIPFPT-ISEHFHCNSA-N	-2	0	499.483	-1.168	1	30		JAEFRL
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)[O-])c3csc(N)n3)[C@H]2SC1	ZINC000026568046	563029750	/nfs/dbraw/zinc/02/97/50/563029750.db2.gz	CLNIJOCHBIPFPT-SREUQGABSA-N	-2	0	499.483	-1.168	1	30		JAEFRL
CC(C)(O/N=C(/C(=O)N[C@H]1CN(C(=O)N=S(C)(=O)[O-])C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000026568530	563029852	/nfs/dbraw/zinc/02/98/52/563029852.db2.gz	MFLFBIXEISYVOG-ADBSPTDTSA-N	-2	0	462.466	-1.490	1	30		JAEFRL
CS(=O)(=O)C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)[O-])c3csc(N)n3)CN2C1	ZINC000026975167	563038460	/nfs/dbraw/zinc/03/84/60/563038460.db2.gz	MOKDCIFGRFQCFE-IMVAWKHASA-N	-2	0	488.460	-2.571	1	30		JAEFRL
CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H]([NH3+])CC[P@@](=O)([O-])O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000027559367	563046614	/nfs/dbraw/zinc/04/66/14/563046614.db2.gz	XBHDLYFGHVKBTL-ZROIDTBISA-N	-2	0	457.442	-1.245	1	30		JAEFRL
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000027559698	563046740	/nfs/dbraw/zinc/04/67/40/563046740.db2.gz	UXBBHVLOFHSZJG-ZRVQFKMMSA-N	-2	0	457.527	-1.535	1	30		JAEFRL
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H]([NH3+])CC[P@@](=O)([O-])O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000027559740	563046713	/nfs/dbraw/zinc/04/67/13/563046713.db2.gz	XBHDLYFGHVKBTL-FBHFSLSBSA-N	-2	0	457.442	-1.245	1	30		JAEFRL
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000027560489	563046864	/nfs/dbraw/zinc/04/68/64/563046864.db2.gz	UXBBHVLOFHSZJG-VCHBTMOCSA-N	-2	0	457.527	-1.535	1	30		JAEFRL
CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000027560583	563046774	/nfs/dbraw/zinc/04/67/74/563046774.db2.gz	UXBBHVLOFHSZJG-ZROIDTBISA-N	-2	0	457.527	-1.535	1	30		JAEFRL
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000027560593	563046853	/nfs/dbraw/zinc/04/68/53/563046853.db2.gz	UXBBHVLOFHSZJG-FBHFSLSBSA-N	-2	0	457.527	-1.535	1	30		JAEFRL
CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000027560963	563046766	/nfs/dbraw/zinc/04/67/66/563046766.db2.gz	UXBBHVLOFHSZJG-KJRVMOAMSA-N	-2	0	457.527	-1.535	1	30		JAEFRL
CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000027561030	563046819	/nfs/dbraw/zinc/04/68/19/563046819.db2.gz	UXBBHVLOFHSZJG-RNFDAIKLSA-N	-2	0	457.527	-1.535	1	30		JAEFRL
CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N1CC[C@@H](C(=O)[O-])[C@H]1C(=O)[O-]	ZINC000027561252	563046915	/nfs/dbraw/zinc/04/69/15/563046915.db2.gz	HUWSZNZAROKDRZ-RBBWPXTMSA-N	-2	0	483.565	-1.193	1	30	in-vitro	JAEFRL
CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N1CC[C@H](C(=O)[O-])[C@H]1C(=O)[O-]	ZINC000027561254	563046886	/nfs/dbraw/zinc/04/68/86/563046886.db2.gz	HUWSZNZAROKDRZ-NMIFLECGSA-N	-2	0	483.565	-1.193	1	30	in-vitro	JAEFRL
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)[O-]	ZINC000027561373	563046932	/nfs/dbraw/zinc/04/69/32/563046932.db2.gz	YBXYPMVTWBRFAI-UVOCVTCTSA-N	-2	0	493.582	-2.122	1	30		JAEFRL
CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)[O-]	ZINC000027561374	563046910	/nfs/dbraw/zinc/04/69/10/563046910.db2.gz	YBXYPMVTWBRFAI-SAVGLBRCSA-N	-2	0	493.582	-2.122	1	30		JAEFRL
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N1CC[C@@H](C(=O)[O-])[C@H]1C(=O)[O-]	ZINC000027562937	563046977	/nfs/dbraw/zinc/04/69/77/563046977.db2.gz	HUWSZNZAROKDRZ-DZDPUUJWSA-N	-2	0	483.565	-1.193	1	30		JAEFRL
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N1CC[C@H](C(=O)[O-])[C@H]1C(=O)[O-]	ZINC000027562940	563046995	/nfs/dbraw/zinc/04/69/95/563046995.db2.gz	HUWSZNZAROKDRZ-XARVFOJUSA-N	-2	0	483.565	-1.193	1	30		JAEFRL
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N1CC[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-]	ZINC000027617128	563047193	/nfs/dbraw/zinc/04/71/93/563047193.db2.gz	HUWSZNZAROKDRZ-HKLHZYFVSA-N	-2	0	483.565	-1.193	1	30		JAEFRL
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C(=O)[O-]	ZINC000027617132	563047141	/nfs/dbraw/zinc/04/71/41/563047141.db2.gz	HUWSZNZAROKDRZ-PDWLFKFUSA-N	-2	0	483.565	-1.193	1	30		JAEFRL
CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N1CC[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-]	ZINC000027617137	563047147	/nfs/dbraw/zinc/04/71/47/563047147.db2.gz	HUWSZNZAROKDRZ-JOLBHGKHSA-N	-2	0	483.565	-1.193	1	30		JAEFRL
CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C(=O)[O-]	ZINC000027617142	563047169	/nfs/dbraw/zinc/04/71/69/563047169.db2.gz	HUWSZNZAROKDRZ-HDLKOFKZSA-N	-2	0	483.565	-1.193	1	30		JAEFRL
CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)[O-])C(C)C	ZINC000028638719	563071939	/nfs/dbraw/zinc/07/19/39/563071939.db2.gz	YDZWSFCTFNIMCU-YWDSYVAPSA-N	-3	0	488.450	-2.776	1	30	in-vivo	JAEFRL
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COS(=O)(=O)[N-]C(=O)[C@@H](N)CCC(=O)[O-])[C@@H](O)[C@H]1O	ZINC000028641469	563072540	/nfs/dbraw/zinc/07/25/40/563072540.db2.gz	YBRKRYFZKHICLS-AUUVACHUSA-N	-2	0	475.440	-2.562	1	30		JAEFRL
CC#Cc1cn([C@@H]2C[C@H](O)[C@H](O[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000040487270	563144515	/nfs/dbraw/zinc/14/45/15/563144515.db2.gz	OQZBPTMLBPHVIH-NRPADANISA-N	-4	0	492.163	-1.143	1	30		JAEFRL
N#CCCO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000045245866	563181918	/nfs/dbraw/zinc/18/19/18/563181918.db2.gz	WDMLAXZJWYFTMB-QCNRFFRDSA-N	-2	0	457.225	-1.680	1	30		JAEFRL
C#CCCO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000045253190	563182028	/nfs/dbraw/zinc/18/20/28/563182028.db2.gz	FLMAOAJLSGOWQM-HJQYOEGKSA-N	-2	0	456.237	-1.570	1	30		JAEFRL
CCCCCCS(=O)(=O)OC[C@H]1O[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000045372942	563193941	/nfs/dbraw/zinc/19/39/41/563193941.db2.gz	DEJWKFSFAMEEIQ-IYKVGLELSA-N	-4	0	488.341	-1.053	1	30		JAEFRL
CCCCCCS(=O)(=O)OC[C@H]1O[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000045372945	563193946	/nfs/dbraw/zinc/19/39/46/563193946.db2.gz	DEJWKFSFAMEEIQ-ROHXPCBUSA-N	-4	0	488.341	-1.053	1	30		JAEFRL
CC(=O)c1c([O-])c(/C(C)=N/c2cc(NC(=O)[C@H](O)CO)cc(NC(=O)[C@H](O)CO)c2)c([O-])oc1=O	ZINC000049888645	563204667	/nfs/dbraw/zinc/20/46/67/563204667.db2.gz	ATMGAXGCXXOCNI-ZUIUDVPASA-N	-2	0	493.425	-1.022	1	30		JAEFRL
CC(=O)c1c([O-])c(/C(C)=N/c2cc(NC(=O)[C@H](O)CO)cc(NC(=O)[C@@H](O)CO)c2)c([O-])oc1=O	ZINC000049888646	563204646	/nfs/dbraw/zinc/20/46/46/563204646.db2.gz	ATMGAXGCXXOCNI-GFLPFMLLSA-N	-2	0	493.425	-1.022	1	30		JAEFRL