smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=O)NCCC[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-]	ZINC000002133503	206399274	/nfs/dbraw/zinc/39/92/74/206399274.db2.gz	RVUBUJKUMMZDGJ-NSHDSACASA-N	-1	0	377.357	-1.292	50	0	biogenic	GAAARM
CC1(C)O[C@H]2O[C@H](C(=O)NCC(=O)NCC(=O)[O-])[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1	ZINC000002665298	1074834429	/nfs/dbraw/zinc/83/44/29/1074834429.db2.gz	QCBKOFMARPFBBC-OIRVYTLQSA-N	-1	0	388.373	-1.300	50	0		GAAARM
CC1(C)O[C@H]2O[C@@H](C(=O)NCC(=O)NCC(=O)[O-])[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1	ZINC000002665299	1074834440	/nfs/dbraw/zinc/83/44/40/1074834440.db2.gz	QCBKOFMARPFBBC-CYRBOEJBSA-N	-1	0	388.373	-1.300	50	0		GAAARM
C[C@H](O)C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000003870222	530072430	/nfs/dbraw/zinc/07/24/30/530072430.db2.gz	VDYDCVUWILIYQF-FXQIFTODSA-N	-1	0	379.391	-2.495	50	0	in-vitro	GAAARM
C[C@H]1[C@@H](O)C[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	ZINC000003978795	560192791	/nfs/dbraw/zinc/19/27/91/560192791.db2.gz	JNNGEAWILNVFFD-CDJYTOATSA-N	-1	0	376.358	-2.239	50	0	biogenic,in-vitro	GAAARM
CC(=O)N[C@@H]1C[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(=O)[O-]	ZINC000004216500	206508890	/nfs/dbraw/zinc/50/88/90/206508890.db2.gz	WCDDVEOXEIYWFB-VXORFPGASA-N	-1	0	381.334	-4.132	50	0	in-man	GAAARM
CC(=O)N[C@@H]1[C@H](O)C[C@](Oc2ccccc2)(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO	ZINC000005273675	570432991	/nfs/dbraw/zinc/43/29/91/570432991.db2.gz	FLOVUNWVDMMYKY-SDMOBSHPSA-N	-1	0	385.369	-1.785	50	0		GAAARM
O=C([O-])CNC(=O)CNC(=O)CNC(=O)CNC(=O)OCc1ccccc1	ZINC000005700393	570451866	/nfs/dbraw/zinc/45/18/66/570451866.db2.gz	FEXFJABKENSQMM-UHFFFAOYSA-N	-1	0	380.357	-1.654	50	0		GAAARM
CC(=O)N[C@@H](CSC(=O)[C@]1([C@@H](O)C(C)C)NC(=O)[C@H](C)[C@@H]1O)C(=O)[O-]	ZINC000013545968	530077715	/nfs/dbraw/zinc/07/77/15/530077715.db2.gz	DAQAKHDKYAWHCG-RWTHQLGUSA-N	-1	0	376.431	-1.282	50	0	biogenic,in-vitro	GAAARM
Cn1c2nc(Nc3ccc(S(N)(=O)=O)cc3)n(CC(=O)[O-])c2c(=O)[nH]c1=O	ZINC000017144406	221379585	/nfs/dbraw/zinc/37/95/85/221379585.db2.gz	FXUHLZZGDAPOGF-UHFFFAOYSA-N	-1	0	394.369	-1.101	50	0		GAAARM
Cn1cc(S(=O)(=O)N2CCN(C(=O)c3c(C(=O)[O-])cnn3C)CC2)cn1	ZINC000020602674	570270418	/nfs/dbraw/zinc/27/04/18/570270418.db2.gz	QCYHSLVRNBFGKD-UHFFFAOYSA-N	-1	0	382.402	-1.002	50	0		GAAARM
Cn1cc(S(=O)(=O)N2CCN(C(=O)c3nn(C)cc3C(=O)[O-])CC2)cn1	ZINC000020614930	570272422	/nfs/dbraw/zinc/27/24/22/570272422.db2.gz	UNWFLWWFPJYZJU-UHFFFAOYSA-N	-1	0	382.402	-1.002	50	0		GAAARM
CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCN[C@H](C(=O)[O-])C2)cc1	ZINC000071416268	205283517	/nfs/dbraw/zinc/28/35/17/205283517.db2.gz	FRHUCILITUBEEV-LBPRGKRZSA-N	-1	0	392.459	-1.048	50	0		GAAARM
CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCN[C@@H](C(=O)[O-])C2)cc1	ZINC000071416269	205283868	/nfs/dbraw/zinc/28/38/68/205283868.db2.gz	FRHUCILITUBEEV-GFCCVEGCSA-N	-1	0	392.459	-1.048	50	0		GAAARM
O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])N3CCOCC3)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000071766855	211060868	/nfs/dbraw/zinc/06/08/68/211060868.db2.gz	AJFNOZWHVDTKIH-HJQYOEGKSA-N	-1	0	393.289	-2.395	50	0		GAAARM
Cn1c(=O)cc(C(=O)N2CCC3(CN(CC(=O)[O-])C(=O)O3)CC2)n(C)c1=O	ZINC000077387248	211132401	/nfs/dbraw/zinc/13/24/01/211132401.db2.gz	HOZZUJIFDHBJPL-UHFFFAOYSA-N	-1	0	380.357	-1.404	50	0		GAAARM
O=C([O-])CCN1CCN(CC(=O)N2CCOCC2)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000091289527	530076927	/nfs/dbraw/zinc/07/69/27/530076927.db2.gz	UKQVLNCXIWLHEF-OLZOCXBDSA-N	-1	0	375.447	-1.897	50	0		GAAARM
O=C([O-])CCN1CCN(C(=O)CN2CCOCC2)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000091320083	208114584	/nfs/dbraw/zinc/11/45/84/208114584.db2.gz	SHZXVKJGCDRVDQ-OLZOCXBDSA-N	-1	0	375.447	-1.897	50	0		GAAARM
O=C([O-])CCN1CCN(C(=O)CN2CCOC2=O)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000091563255	530077205	/nfs/dbraw/zinc/07/72/05/530077205.db2.gz	RXABJDSETKBUII-MNOVXSKESA-N	-1	0	375.403	-1.777	50	0		GAAARM
CNc1ncc(C(=O)N2CCN(CCC(=O)[O-])[C@@H]3CS(=O)(=O)C[C@@H]32)cn1	ZINC000091943250	208143182	/nfs/dbraw/zinc/14/31/82/208143182.db2.gz	NSEMXYRLQVLBOI-NEPJUHHUSA-N	-1	0	383.430	-1.084	50	0		GAAARM
CN(C)C(=O)NCC(=O)N1CCN(CCC(=O)[O-])[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000092028641	530076976	/nfs/dbraw/zinc/07/69/76/530076976.db2.gz	MSQDKWIOZPSVAY-MNOVXSKESA-N	-1	0	376.435	-1.958	50	0		GAAARM
Cn1c(N2CCC3(CC2)NC(=O)C[C@H]3C(=O)[O-])nc2c1c(=O)[nH]c(=O)n2C	ZINC000095380509	208171308	/nfs/dbraw/zinc/17/13/08/208171308.db2.gz	CDYFNCMXFHJQIJ-QMMMGPOBSA-N	-1	0	376.373	-1.480	50	0		GAAARM
Cn1c(N2CCC3(CC2)NC(=O)C[C@@H]3C(=O)[O-])nc2c1c(=O)[nH]c(=O)n2C	ZINC000095380510	571067080	/nfs/dbraw/zinc/06/70/80/571067080.db2.gz	CDYFNCMXFHJQIJ-MRVPVSSYSA-N	-1	0	376.373	-1.480	50	0		GAAARM
CN1C(=O)C[C@@H](C(=O)[O-])C12CCN(C(=O)c1cc(=O)n(C)c(=O)n1C)CC2	ZINC000095388694	208175542	/nfs/dbraw/zinc/17/55/42/208175542.db2.gz	YKNWBJCVQDGCOA-JTQLQIEISA-N	-1	0	378.385	-1.378	50	0		GAAARM
CN1C(=O)C[C@H](C(=O)[O-])C12CCN(C(=O)c1cc(=O)n(C)c(=O)n1C)CC2	ZINC000095388695	208174807	/nfs/dbraw/zinc/17/48/07/208174807.db2.gz	YKNWBJCVQDGCOA-SNVBAGLBSA-N	-1	0	378.385	-1.378	50	0		GAAARM
Cc1nn(C)cc1NC(=O)CN1C[C@@H]2CN(S(C)(=O)=O)C[C@]2(C(=O)[O-])C1	ZINC000096138944	570212788	/nfs/dbraw/zinc/21/27/88/570212788.db2.gz	NPPQICKGZYXGQE-IAQYHMDHSA-N	-1	0	385.446	-1.055	50	0		GAAARM
COCC(=O)N1C[C@@H]2CN(Cc3nc4c(cnn4C)c(=O)[nH]3)C[C@]2(C(=O)[O-])C1	ZINC000096162980	1075818647	/nfs/dbraw/zinc/81/86/47/1075818647.db2.gz	OTSHMZORYQDCNV-BTDLBPIBSA-N	-1	0	390.400	-1.352	50	0		GAAARM
O=c1[n-]c(CCNc2nccc(N3CCN[C@H]4CS(=O)(=O)C[C@H]43)n2)n[nH]1	ZINC000097773080	136188674	/nfs/dbraw/zinc/18/86/74/136188674.db2.gz	TVUAZZFWFMNASI-VHSXEESVSA-N	-1	0	380.434	-1.882	50	0		GAAARM
COCC(=O)N1CCN(Cc2cc(=O)n3nc[n-]c3n2)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000102362445	570288575	/nfs/dbraw/zinc/28/85/75/570288575.db2.gz	LTCGDVBHVOHDQX-NWDGAFQWSA-N	-1	0	396.429	-2.126	50	0		GAAARM
COCCN1CCN(Cc2cc(=O)n3nc[n-]c3n2)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000102529989	570289600	/nfs/dbraw/zinc/28/96/00/570289600.db2.gz	IBUYRQMZNQSHLS-OLZOCXBDSA-N	-1	0	382.446	-1.653	50	0		GAAARM
CC(=O)N[C@@H]1[C@H](O)C[C@](Oc2ccccc2)(C(=O)[O-])O[C@@H]1[C@@H](O)[C@H](O)CO	ZINC000247914948	570717215	/nfs/dbraw/zinc/71/72/15/570717215.db2.gz	FLOVUNWVDMMYKY-FWIYDHSISA-N	-1	0	385.369	-1.785	50	0		GAAARM
CC(=O)N[C@@H]1[C@H](O)C[C@](Oc2ccccc2)(C(=O)[O-])O[C@@H]1[C@@H](O)[C@@H](O)CO	ZINC000247914953	209029642	/nfs/dbraw/zinc/02/96/42/209029642.db2.gz	FLOVUNWVDMMYKY-RURKYGKJSA-N	-1	0	385.369	-1.785	50	0		GAAARM
CC(=O)N[C@@H]1[C@H](O)C[C@](Oc2ccccc2)(C(=O)[O-])O[C@@H]1[C@H](O)[C@@H](O)CO	ZINC000247914958	570717345	/nfs/dbraw/zinc/71/73/45/570717345.db2.gz	FLOVUNWVDMMYKY-XHOLNKINSA-N	-1	0	385.369	-1.785	50	0		GAAARM