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)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1NC=N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000004096589	560194187	/nfs/dbraw/zinc/19/41/87/560194187.db2.gz	QOUSHGMTBIIAHR-KEOHHSTQSA-N	-4	0	577.333	-4.484	10	30	in-vitro,metabolite	KAEERL
NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000004096591	560194179	/nfs/dbraw/zinc/19/41/79/560194179.db2.gz	BLKFNHOCHNCLII-GHVQHMAVSA-N	-4	0	577.333	-4.640	10	30	in-vitro,metabolite	KAEERL
CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000004096830	571685526	/nfs/dbraw/zinc/68/55/26/571685526.db2.gz	KDHHWXGBNUCREU-HOTGVXAUSA-N	-3	0	564.545	-1.463	10	30	endogenous,in-man	KAEERL
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C=CSc3nnc([O-])c(=O)n3CC=O)CS[C@H]12)c1csc(N)n1	ZINC000004215269	552449834	/nfs/dbraw/zinc/44/98/34/552449834.db2.gz	WJXAHFZIHLTPFR-JLRJEBFFSA-N	-2	0	594.613	-1.436	10	30	in-man	KAEERL
Nc1nc(=O)c(NC=O)c(N[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)[nH]1	ZINC000008220068	571691841	/nfs/dbraw/zinc/69/18/41/571691841.db2.gz	NDXMRXXKCCKQQV-UUOKFMHZSA-N	-4	0	541.196	-1.816	10	30	endogenous,in-man	KAEERL
C=C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])C(=O)[O-]	ZINC000008551196	574412890	/nfs/dbraw/zinc/41/28/90/574412890.db2.gz	NFVGYLGSSJPRKW-CITAKDKDSA-N	-5	0	879.625	-1.304	10	30	endogenous,in-man	KAEERL
C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000008551269	574412888	/nfs/dbraw/zinc/41/28/88/574412888.db2.gz	POODSGUMUCVRTR-IEXPHMLFSA-N	-4	0	821.589	-1.149	10	30	endogenous,in-man	KAEERL
C[NH+](C)[C@@H]1C([O-])=C(C(=O)N[C@H](C(=O)[O-])N2CCN(CCO)CC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000022462747	561759423	/nfs/dbraw/zinc/75/94/23/561759423.db2.gz	HRWVXKVRSNICJQ-USKNGENDSA-N	-2	0	630.651	-1.563	10	30	in-man	KAEERL
O=C([O-])C1=CC(=CC=[N+]2c3cc(O)c(O[C@@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)[O-])N1	ZINC000030160200	571741999	/nfs/dbraw/zinc/74/19/99/571741999.db2.gz	OZXPZOHWSFDUDY-RYGANQNKSA-O	-3	0	631.545	-2.537	10	30	endogenous,in-man	KAEERL
C[NH+](C)[C@@H]1C([O-])=C(C(=O)N[C@@H](C(=O)[O-])N2CCN(CCO)CC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000040163232	562073150	/nfs/dbraw/zinc/07/31/50/562073150.db2.gz	HRWVXKVRSNICJQ-KTHLRIJYSA-N	-3	0	630.651	-1.563	10	30	in-man	KAEERL
[N-]=[N+]=Nc1nc2c3ncnc2N[C@H]2O[C@H](CO[P@@](=O)(OP(=O)([O-])[O-])OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n13)[C@@H](O)[C@H]2O	ZINC000060291535	554505148	/nfs/dbraw/zinc/50/51/48/554505148.db2.gz	VZJBHZHVGJAQMW-APFMYWKCSA-N	-2	0	582.316	-1.490	10	30		KAEERL
[N-]=[N+]=Nc1nc2c3ncnc2N[C@H]2O[C@H](CO[P@](=O)(OP(=O)([O-])[O-])OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n13)[C@@H](O)[C@H]2O	ZINC000060291540	554505171	/nfs/dbraw/zinc/50/51/71/554505171.db2.gz	VZJBHZHVGJAQMW-VEOUQBCOSA-N	-2	0	582.316	-1.490	10	30		KAEERL
O=C([O-])C1=CC(=CC=[N+]2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3C[C@H]2C(=O)[O-])C[C@@H](C(=O)[O-])N1	ZINC000070454387	291618413	/nfs/dbraw/zinc/61/84/13/291618413.db2.gz	YUDKHXMQDKVDGU-FMOSSLLZSA-O	-2	0	551.481	-2.364	10	30	biogenic,in-vitro	KAEERL
CC(C)(O/N=C(\C(=O)N[C@@H]1CN(C([O-])=NS(=O)(=O)N2CCN(NC(=O)c3cc(=O)c(O)c[nH]3)C2=O)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000072266920	562733032	/nfs/dbraw/zinc/73/30/32/562733032.db2.gz	JXSPWQGYERHATM-VTZNZGPOSA-N	-2	0	684.626	-2.729	10	30	in-man	KAEERL
CC(C)(O/N=C(\C(=O)N[C@H]1CN(C([O-])=NS(=O)(=O)N2CCN(NC(=O)c3cc(=O)c(O)c[nH]3)C2=O)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000072266921	562733044	/nfs/dbraw/zinc/73/30/44/562733044.db2.gz	JXSPWQGYERHATM-ZLTOHFCISA-N	-2	0	684.626	-2.729	10	30	in-man	KAEERL
CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/C[N+](C)(C)C	ZINC000096077748	717140736	/nfs/dbraw/zinc/14/07/36/717140736.db2.gz	WAUPBDVHJXXZGW-HXPULJKESA-O	-3	0	893.720	-1.073	10	30	in-vitro	KAEERL
CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=O	ZINC000197381912	574419688	/nfs/dbraw/zinc/41/96/88/574419688.db2.gz	NMEYBPUHJHMRHU-IEXPHMLFSA-N	-4	0	837.588	-1.746	10	30	endogenous,in-man	KAEERL
O=C([O-])C1=CC(=CC=[N+]2c3cc(O)c(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)[O-])N1	ZINC000256097288	574422167	/nfs/dbraw/zinc/42/21/67/574422167.db2.gz	DHHFDKNIEVKVKS-ZAFSWVMGSA-O	-2	0	551.481	-2.364	10	30	endogenous,in-man	KAEERL
Nc1nc2ncc(CN=C3C=CC(C(=O)N[C@H](CCC(=O)NC[C@H](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CS)C(=O)[O-])C(=O)[O-])=CC3)nc2c(=O)[nH]1	ZINC000653633711	562905857	/nfs/dbraw/zinc/90/58/57/562905857.db2.gz	QAGAWTSQCLFTNA-MHORFTMASA-N	-2	0	745.732	-2.731	10	30		KAEERL