smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CSC[C@H]1N[C@@H](c2c[nH]c3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000005929303	170156459	/nfs/dbraw/zinc/15/64/59/170156459.db2.gz	PLIGEAXYYNDCDB-RXDXJJGDSA-N	0	3	295.368	-0.362	1	0		CBAFHN
CN(C)[C@@H]1CO[C@H](CNC(=O)C2CCCC2)[C@H]1O	ZINC000077264006	177246371	/nfs/dbraw/zinc/24/63/71/177246371.db2.gz	LCGGWIAUSZYVDM-UTUOFQBUSA-N	0	3	256.346	-0.017	1	0		CBAFHN
CSCC[C@H](N)C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-]	ZINC000050027921	574415169	/nfs/dbraw/zinc/41/51/69/574415169.db2.gz	QNAISRNXSIMUNW-DTWKUNHWSA-N	0	3	277.390	-0.235	1	0	endogenous,in-vitro	CBAFHN
CSCC[C@@H](N)C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]	ZINC000050028018	574415250	/nfs/dbraw/zinc/41/52/50/574415250.db2.gz	QNAISRNXSIMUNW-BDAKNGLRSA-N	0	3	277.390	-0.235	1	0	endogenous,in-vitro	CBAFHN
CC[C@@H](C)[C@H](N)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000069485863	574415513	/nfs/dbraw/zinc/41/55/13/574415513.db2.gz	HYXQKVOADYPQEA-HLTSFMKQSA-N	0	3	287.364	-0.808	1	0	endogenous,in-vitro	CBAFHN
NC(=O)CCC(NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-]	ZINC000100387418	571807884	/nfs/dbraw/zinc/80/78/84/571807884.db2.gz	ZXGRTTJBUSLZSK-ZETCQYMHSA-N	0	3	274.321	-0.891	1	0	endogenous,in-vitro	CBAFHN
CCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000028002701	581096813	/nfs/dbraw/zinc/09/68/13/581096813.db2.gz	FXJBVMOREQVERO-YVECIDJPSA-N	0	3	259.346	-0.460	1	0		CBAFHN
CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O	ZINC000096917178	185129795	/nfs/dbraw/zinc/12/97/95/185129795.db2.gz	PWFNQZONFPMCIG-HGNGGELXSA-N	0	3	267.333	-0.704	1	0		CBAFHN
CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O	ZINC000096917178	185129796	/nfs/dbraw/zinc/12/97/96/185129796.db2.gz	PWFNQZONFPMCIG-HGNGGELXSA-N	0	3	267.333	-0.704	1	0		CBAFHN
OC[C@H]1N[C@@H](c2c[nH]c3c2nc[nH]c3=S)[C@H](O)[C@H]1O	ZINC000027090803	171507317	/nfs/dbraw/zinc/50/73/17/171507317.db2.gz	SZAJOAXPXVCAGZ-WDYVNVFLSA-N	0	3	282.325	-0.653	1	0		CBAFHN
CCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@@H](O)[C@H]1O	ZINC000058640613	581096757	/nfs/dbraw/zinc/09/67/57/581096757.db2.gz	FXJBVMOREQVERO-MROQNXINSA-N	0	3	259.346	-0.460	1	0		CBAFHN
CCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@@H]1O	ZINC000036159247	581096948	/nfs/dbraw/zinc/09/69/48/581096948.db2.gz	FXJBVMOREQVERO-XQHKEYJVSA-N	0	3	259.346	-0.460	1	0		CBAFHN
OC[C@H]1N[C@@H](CSc2ccccc2)[C@@H](O)[C@@H]1O	ZINC000006581692	170215892	/nfs/dbraw/zinc/21/58/92/170215892.db2.gz	SJSFNOKIVMRJHZ-WRWGMCAJSA-N	0	3	255.339	-0.167	1	0		CBAFHN
CC[C@@H](C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000013541529	574413314	/nfs/dbraw/zinc/41/33/14/574413314.db2.gz	HYXQKVOADYPQEA-VGMNWLOBSA-N	0	3	287.364	-0.808	1	0	endogenous,in-man	CBAFHN
CCCCCCN[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000036159263	581096905	/nfs/dbraw/zinc/09/69/05/581096905.db2.gz	FXJBVMOREQVERO-LOWDOPEQSA-N	0	3	259.346	-0.460	1	0		CBAFHN
CCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000137428221	581096959	/nfs/dbraw/zinc/09/69/59/581096959.db2.gz	FXJBVMOREQVERO-VOAKCMCISA-N	0	3	259.346	-0.460	1	0		CBAFHN
CCCCCCN[C@H]1C=C(CO)[C@H](O)[C@H](O)[C@@H]1O	ZINC000036159252	581096971	/nfs/dbraw/zinc/09/69/71/581096971.db2.gz	FXJBVMOREQVERO-RVMXOQNASA-N	0	3	259.346	-0.460	1	0		CBAFHN
O=C1c2ccccc2C(=O)N1C1C(=O)NC(=O)C[C@H]1O	ZINC000040413344	174255198	/nfs/dbraw/zinc/25/51/98/174255198.db2.gz	CHYXVOAWGGNKQE-PSASIEDQSA-N	0	3	274.232	-0.941	1	0		CBAFHN
O=C1CCC[C@@H]2[C@@H]3C[C@H](O)CN4CCC[C@@](O)(CN12)[C@H]34	ZINC000033830779	560088581	/nfs/dbraw/zinc/08/85/81/560088581.db2.gz	BYQQDLUCCAZYJO-ZZVJUGKHSA-N	0	3	280.368	-0.043	1	0	biogenic,in-vitro	CBAFHN
CC[C@@H](C)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000017127973	571739852	/nfs/dbraw/zinc/73/98/52/571739852.db2.gz	QYLJIYOGHRGUIH-HRDYMLBCSA-N	0	3	287.364	-0.808	1	0	endogenous,in-vitro	CBAFHN
N[C@@H](Cc1c[nH]cn1)C(=O)NC(CCCC[NH3+])C(=O)[O-]	ZINC000069487073	574415960	/nfs/dbraw/zinc/41/59/60/574415960.db2.gz	MUEKOMWYZSPXIU-VIFPVBQESA-N	0	3	283.332	-0.190	1	0	endogenous,in-vitro	CBAFHN
N[C@@H](Cc1cnc[nH]1)C(=O)NC(CCCC[NH3+])C(=O)[O-]	ZINC000069487073	574415961	/nfs/dbraw/zinc/41/59/61/574415961.db2.gz	MUEKOMWYZSPXIU-VIFPVBQESA-N	0	3	283.332	-0.190	1	0	endogenous,in-vitro	CBAFHN
N[C@H](Cc1c[nH]cn1)C(=O)NC(CCCC[NH3+])C(=O)[O-]	ZINC000069487069	574415983	/nfs/dbraw/zinc/41/59/83/574415983.db2.gz	MUEKOMWYZSPXIU-SECBINFHSA-N	0	3	283.332	-0.190	1	0	endogenous,in-vitro	CBAFHN
N[C@H](Cc1cnc[nH]1)C(=O)NC(CCCC[NH3+])C(=O)[O-]	ZINC000069487069	574415984	/nfs/dbraw/zinc/41/59/84/574415984.db2.gz	MUEKOMWYZSPXIU-SECBINFHSA-N	0	3	283.332	-0.190	1	0	endogenous,in-vitro	CBAFHN
NC(=O)CCC(NC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-]	ZINC000100387416	574417962	/nfs/dbraw/zinc/41/79/62/574417962.db2.gz	ZXGRTTJBUSLZSK-SSDOTTSWSA-N	0	3	274.321	-0.891	1	0	endogenous,in-vitro	CBAFHN
CCCCCCN[C@H]1C=C(CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000028002706	581096869	/nfs/dbraw/zinc/09/68/69/581096869.db2.gz	FXJBVMOREQVERO-WUHRBBMRSA-N	0	3	259.346	-0.460	1	0		CBAFHN
COc1ccc([C@@H]2N[C@H](CO)[C@H](O)[C@H]2O)cc1O	ZINC000095914774	560055480	/nfs/dbraw/zinc/05/54/80/560055480.db2.gz	NEAQPVOYHYPSER-VNLLXPHSSA-N	0	3	255.270	-0.872	1	0	biogenic,in-vitro	CBAFHN
O=C1c2ccccc2C(=O)N1C1C(=O)NC(=O)C[C@H]1O	ZINC000040413347	174254843	/nfs/dbraw/zinc/25/48/43/174254843.db2.gz	CHYXVOAWGGNKQE-SCZZXKLOSA-N	0	3	274.232	-0.941	1	0		CBAFHN
CC[C@H](C)[C@H](N)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O	ZINC000096917181	185130251	/nfs/dbraw/zinc/13/02/51/185130251.db2.gz	PWFNQZONFPMCIG-SFGNSQDASA-N	0	3	267.333	-0.704	1	0		CBAFHN
CC[C@H](C)[C@H](N)C(=O)N[C@H](Cc1cnc[nH]1)C(N)=O	ZINC000096917181	185130252	/nfs/dbraw/zinc/13/02/52/185130252.db2.gz	PWFNQZONFPMCIG-SFGNSQDASA-N	0	3	267.333	-0.704	1	0		CBAFHN
COC(=O)C(O)(O)[C@@H](N)Cc1c(C)cc(O)cc1C	ZINC000205463834	372865044	/nfs/dbraw/zinc/86/50/44/372865044.db2.gz	RBQRBCBUUDEUOJ-NSHDSACASA-N	0	3	269.297	-0.267	2	0		CBAFHN
COC(=O)C([O-])(O)[C@@H]([NH3+])Cc1c(C)cc(O)cc1C	ZINC000205463834	372865048	/nfs/dbraw/zinc/86/50/48/372865048.db2.gz	RBQRBCBUUDEUOJ-NSHDSACASA-N	0	3	269.297	-0.267	2	0		CBAFHN
O=C1c2ccccc2C(=O)N1C1C(=O)NC(=O)C[C@@H]1O	ZINC000038681052	174152336	/nfs/dbraw/zinc/15/23/36/174152336.db2.gz	CHYXVOAWGGNKQE-WPRPVWTQSA-N	0	3	274.232	-0.941	1	0		CBAFHN
CC(=O)N(CNC[C@H]1NC[C@H](O)[C@@H]1O)Cc1ccccc1	ZINC000095563873	185010163	/nfs/dbraw/zinc/01/01/63/185010163.db2.gz	YXRLSAPWCWOKTL-QLFBSQMISA-N	0	3	293.367	-0.724	1	0		CBAFHN
CNC(=O)CN1CCO[C@H]2CN(C[C@H]3CCOC3)C[C@H]21	ZINC000107801469	186191538	/nfs/dbraw/zinc/19/15/38/186191538.db2.gz	FRAQXHHELRLOST-UPJWGTAASA-N	0	3	283.372	-0.846	1	0		CBAFHN
CCCCCCN[C@@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000028002693	581096748	/nfs/dbraw/zinc/09/67/48/581096748.db2.gz	FXJBVMOREQVERO-FDYHWXHSSA-N	0	3	259.346	-0.460	1	0		CBAFHN
N[C@H](CCCC[NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-]	ZINC000100387434	571807704	/nfs/dbraw/zinc/80/77/04/571807704.db2.gz	FBTLTOCOJXXFLN-SECBINFHSA-N	0	3	283.332	-0.190	1	0	endogenous,in-vitro	CBAFHN
O=C(OC[C@]12C=C[C@@H]3O[C@@H]3[C@H]1O2)[C@H]1CNCCS1	ZINC000253617793	352383327	/nfs/dbraw/zinc/38/33/27/352383327.db2.gz	RENUTFOLWHSMON-KUNJHIDRSA-N	0	3	269.322	-0.291	2	0		CBAFHN
O=C(OC[C@]12C=C[C@@H]3O[C@@H]3[C@H]1O2)[C@@H]1CNCCS1	ZINC000253617794	189995635	/nfs/dbraw/zinc/99/56/35/189995635.db2.gz	RENUTFOLWHSMON-OFKSJOQMSA-N	0	3	269.322	-0.291	2	0		CBAFHN
CC(C)C[C@H](N)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000003114936	574411936	/nfs/dbraw/zinc/41/19/36/574411936.db2.gz	SENJXOPIZNYLHU-DTWKUNHWSA-N	0	3	287.364	-0.808	1	0	endogenous,in-vitro	CBAFHN
N[C@@H](CCCC[NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-]	ZINC000100387436	574417967	/nfs/dbraw/zinc/41/79/67/574417967.db2.gz	FBTLTOCOJXXFLN-VIFPVBQESA-N	0	3	283.332	-0.190	1	0	endogenous,in-vitro	CBAFHN
CCCCCCN[C@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000028002696	581096995	/nfs/dbraw/zinc/09/69/95/581096995.db2.gz	FXJBVMOREQVERO-UMSGYPCISA-N	0	3	259.346	-0.460	1	0		CBAFHN
COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)C(C)C	ZINC000096921292	185131330	/nfs/dbraw/zinc/13/13/30/185131330.db2.gz	SOTMNTBAGUGOAS-ZJUUUORDSA-N	0	3	268.317	-0.407	1	0		CBAFHN
Cc1nc2cnc(N3CCNCC3)nc2n(C)c1=O	ZINC000004238527	134647356	/nfs/dbraw/zinc/64/73/56/134647356.db2.gz	UNKNRYBUAQTJIA-UHFFFAOYSA-N	0	3	260.301	-0.558	1	0		CBAFHN
O=C1c2ccccc2C(=O)N1C1C(=O)NC(=O)C[C@@H]1O	ZINC000040413349	174254836	/nfs/dbraw/zinc/25/48/36/174254836.db2.gz	CHYXVOAWGGNKQE-WCBMZHEXSA-N	0	3	274.232	-0.941	1	0		CBAFHN
[O-]c1cccc2[n+]1C[C@H]1C[C@@H]2CN2CC[C@@H](O)C[C@H]12	ZINC000013375559	560104779	/nfs/dbraw/zinc/10/47/79/560104779.db2.gz	AOOCSKCGZYCEJX-HKUMRIAESA-N	0	3	260.337	-0.004	1	0	biogenic,in-man	CBAFHN
CCCSC[C@@H](N)[C@H](O)C(=O)N[C@@H](C)C(=O)OCC	ZINC000027996732	171542935	/nfs/dbraw/zinc/54/29/35/171542935.db2.gz	RAVLHDSYABMMEL-AEJSXWLSSA-N	0	3	292.401	-0.114	1	0		CBAFHN
CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000034018735	571748920	/nfs/dbraw/zinc/74/89/20/571748920.db2.gz	HYXQKVOADYPQEA-HRDYMLBCSA-N	0	3	287.364	-0.808	1	0	endogenous,in-vitro	CBAFHN
CC[C@@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000001576265	574411235	/nfs/dbraw/zinc/41/12/35/574411235.db2.gz	QYLJIYOGHRGUIH-VGMNWLOBSA-N	0	3	287.364	-0.808	1	0	endogenous,in-vitro	CBAFHN
CCCCCCN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000036159257	581096846	/nfs/dbraw/zinc/09/68/46/581096846.db2.gz	FXJBVMOREQVERO-LPWJVIDDSA-N	0	3	259.346	-0.460	1	0		CBAFHN
CN(C)C[C@@H](O)CN1C(=O)C2=C(SCCS2)C1=O	ZINC000103279267	185824777	/nfs/dbraw/zinc/82/47/77/185824777.db2.gz	QPNOPNWGXRWXMO-SSDOTTSWSA-N	0	3	288.394	-0.031	1	0		CBAFHN
CCOC(OCC)[C@H](N)[C@@H](O)[C@@H](O)[C@H]1COC(C)(C)O1	ZINC000005841007	170146388	/nfs/dbraw/zinc/14/63/88/170146388.db2.gz	ZWVGYNRKLYPVBU-CHWFTXMASA-N	0	3	293.360	-0.414	1	0		CBAFHN
CCOC(=O)[C@H](C)NC(=O)[C@H](O)[C@H](N)CCSCC	ZINC000027996348	171543039	/nfs/dbraw/zinc/54/30/39/171543039.db2.gz	LREGJPDHPZEXTR-IVZWLZJFSA-N	0	3	292.401	-0.114	1	0		CBAFHN
O=C1CCC[C@@H]2[C@H]3C[C@H](O)CN4CCC[C@@](O)(CN12)[C@@H]34	ZINC000034263464	560087496	/nfs/dbraw/zinc/08/74/96/560087496.db2.gz	BYQQDLUCCAZYJO-PGKPSXLWSA-N	0	3	280.368	-0.043	1	0	biogenic,in-vitro	CBAFHN
NC(=O)CC[C@H](N)C(=O)NC(CCCC[NH3+])C(=O)[O-]	ZINC000100386467	571805215	/nfs/dbraw/zinc/80/52/15/571805215.db2.gz	XPUDEVRDNNAXHJ-ZETCQYMHSA-N	0	3	274.321	-0.891	1	0	endogenous,in-vitro	CBAFHN
[NH3+][C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[n-]c2=O)O[C@@H]1CO	ZINC000006524031	170210108	/nfs/dbraw/zinc/21/01/08/170210108.db2.gz	XMGRPHZCXLUGMR-RRKCRQDMSA-N	0	3	295.217	-0.838	1	0		CBAFHN
COc1ccc([C@@H]2N[C@@H](CO)[C@H](O)[C@H]2O)cc1O	ZINC000034183684	560087582	/nfs/dbraw/zinc/08/75/82/560087582.db2.gz	NEAQPVOYHYPSER-BVALORAHSA-N	0	3	255.270	-0.872	1	0	biogenic,in-vitro	CBAFHN
CSCC[C@@H](N)C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-]	ZINC000050028020	574415258	/nfs/dbraw/zinc/41/52/58/574415258.db2.gz	QNAISRNXSIMUNW-RKDXNWHRSA-N	0	3	277.390	-0.235	1	0	endogenous,in-vitro	CBAFHN
NC(=O)CC[C@@H](N)C(=O)NC(CCCC[NH3+])C(=O)[O-]	ZINC000100386464	574417562	/nfs/dbraw/zinc/41/75/62/574417562.db2.gz	XPUDEVRDNNAXHJ-SSDOTTSWSA-N	0	3	274.321	-0.891	1	0	endogenous,in-vitro	CBAFHN