smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])CCN1C(=O)[C@H]2[C@@H](C1=O)C1C=CC2[C@@H]2C(=O)N(CCC(=O)[O-])C(=O)[C@@H]21	ZINC000002546584	570290374	/nfs/dbraw/zinc/29/03/74/570290374.db2.gz	YSBXBRVNFWEUCH-HQFYAATASA-N	-2	0	390.348	-1.046	1	0		GAAFRL
[NH3+][C@@H](CCCCN[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H](O)C1=O)C(=O)[O-]	ZINC000003869926	560190512	/nfs/dbraw/zinc/19/05/12/560190512.db2.gz	BZFCRRVQZCIOBA-CQKCGHAMSA-N	-2	0	386.294	-2.717	1	0	in-vitro,metabolite	GAAFRL
[NH3+][C@@H](CCCCN[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)C1=O)C(=O)[O-]	ZINC000003869927	560190477	/nfs/dbraw/zinc/19/04/77/560190477.db2.gz	BZFCRRVQZCIOBA-UBVHSMIISA-N	-2	0	386.294	-2.717	1	0	in-vitro,metabolite	GAAFRL
[NH3+][C@@H](CCCCN[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)C1=O)C(=O)[O-]	ZINC000003869928	560190548	/nfs/dbraw/zinc/19/05/48/560190548.db2.gz	BZFCRRVQZCIOBA-ZCLKDUABSA-N	-2	0	386.294	-2.717	1	0	in-vitro,metabolite	GAAFRL
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1OP(=O)([O-])[O-]	ZINC000004096427	560194071	/nfs/dbraw/zinc/19/40/71/560194071.db2.gz	WBYIPZVSBSKNQR-PVFLNQBWSA-N	-4	0	381.167	-2.844	1	0	in-vitro	GAAFRL
Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])NCC(=O)[O-])[C@@H](O)[C@H]2O)c(=O)n1	ZINC000013487210	221270401	/nfs/dbraw/zinc/27/04/01/221270401.db2.gz	YDNSTRKUTWCDIN-UUOKUNOPSA-N	-2	0	380.250	-2.764	1	0		GAAFRL
Nc1nc2c(ncn2COCCO[P@@](=O)([O-])OP(=O)([O-])[O-])c(=O)[nH]1	ZINC000013527401	221271789	/nfs/dbraw/zinc/27/17/89/221271789.db2.gz	STXXGSWOWSSPRV-UHFFFAOYSA-N	-3	0	385.166	-1.098	1	0	in-vivo	GAAFRL
O=P([O-])([O-])OP(=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000013538317	560219016	/nfs/dbraw/zinc/21/90/16/560219016.db2.gz	ZJJBHGDNOZLBIL-SQOUGZDYSA-N	-4	0	390.067	-2.231	1	0	in-vitro	GAAFRL
Nc1nc2c([nH]c(=O)n2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000013548131	560219672	/nfs/dbraw/zinc/21/96/72/560219672.db2.gz	MDSQIQSLWQTQDK-UMMCILCDSA-N	-2	0	379.222	-3.276	1	0	in-vitro	GAAFRL
O=c1ccn([C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000013797228	221289412	/nfs/dbraw/zinc/28/94/12/221289412.db2.gz	FHZQKRVABILKGW-SHYZEUOFSA-N	-4	0	388.162	-1.589	1	0		GAAFRL
Nc1ccn([C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])O2)c(=O)n1	ZINC000013797235	560220419	/nfs/dbraw/zinc/22/04/19/560220419.db2.gz	PIILJQRMNSOCFD-SHYZEUOFSA-N	-4	0	387.178	-1.300	1	0	in-vitro	GAAFRL
Nc1nc2c(ncn2[C@@H]2O[C@@H]3C[C@](CC(=O)[O-])(C(=O)[O-])O[C@@H]3[C@H]2O)c(=O)[nH]1	ZINC000013826860	207000841	/nfs/dbraw/zinc/00/08/41/207000841.db2.gz	ZAKOTZHHTPBDQT-XYMPMCKNSA-N	-2	0	381.301	-1.953	1	0		GAAFRL
Nc1nc2c(ncn2[C@@H]2O[C@H]3C[C@](CC(=O)[O-])(C(=O)[O-])O[C@H]3[C@H]2O)c(=O)[nH]1	ZINC000013826862	210093945	/nfs/dbraw/zinc/09/39/45/210093945.db2.gz	ZAKOTZHHTPBDQT-ZVXKRBCESA-N	-2	0	381.301	-1.953	1	0		GAAFRL
Nc1nc2c(ncn2[C@@H]2C=C3C[C@](CC(=O)[O-])(C(=O)[O-])O[C@H]3[C@H]2O)c(=O)[nH]1	ZINC000013826864	221291010	/nfs/dbraw/zinc/29/10/10/221291010.db2.gz	BQNZRIZYSGLRFY-XTIIAVFCSA-N	-2	0	377.313	-1.369	1	0		GAAFRL
C[C@H](CSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000013896421	574413368	/nfs/dbraw/zinc/41/33/68/574413368.db2.gz	JQWABENXVMJJMW-VGMNWLOBSA-N	-2	0	393.418	-1.682	1	0	endogenous,in-man	GAAFRL
C[C@@H](CSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000015261358	574413905	/nfs/dbraw/zinc/41/39/05/574413905.db2.gz	JQWABENXVMJJMW-DJLDLDEBSA-N	-2	0	393.418	-1.682	1	0	endogenous,in-man	GAAFRL
C[C@H](CSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000015261360	574413901	/nfs/dbraw/zinc/41/39/01/574413901.db2.gz	JQWABENXVMJJMW-IWSPIJDZSA-N	-2	0	393.418	-1.682	1	0	endogenous,in-man	GAAFRL
C[C@@H](CSC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000015261361	574413904	/nfs/dbraw/zinc/41/39/04/574413904.db2.gz	JQWABENXVMJJMW-YIZRAAEISA-N	-2	0	393.418	-1.682	1	0	endogenous,in-man	GAAFRL
C[C@H](CSC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000015261363	574413895	/nfs/dbraw/zinc/41/38/95/574413895.db2.gz	JQWABENXVMJJMW-HLTSFMKQSA-N	-2	0	393.418	-1.682	1	0	endogenous,in-man	GAAFRL
O=C([O-])[C@@H]1[C@H]2[C@@H]3C(=O)N(CO)C(=O)[C@@H]3[C@H]2[C@@H](C(=O)[O-])[C@H]2C(=O)N(CO)C(=O)[C@@H]21	ZINC000017142509	221379557	/nfs/dbraw/zinc/37/95/57/221379557.db2.gz	WHNRUIRCQKHADD-QSGVJCQESA-N	-2	0	396.308	-3.250	1	0		GAAFRL
O=C([O-])[C@@H]1[C@H]2[C@@H]3C(=O)N(CO)C(=O)[C@H]3[C@H]2[C@@H](C(=O)[O-])[C@H]2C(=O)N(CO)C(=O)[C@@H]21	ZINC000017142510	221380138	/nfs/dbraw/zinc/38/01/38/221380138.db2.gz	WHNRUIRCQKHADD-ZCBQYOPASA-N	-2	0	396.308	-3.250	1	0		GAAFRL
O=C([O-])[C@@H]1[C@@H]2[C@H]([C@@H]3C(=O)N(CO)C(=O)[C@@H]23)[C@@H](C(=O)[O-])[C@H]2C(=O)N(CO)C(=O)[C@@H]21	ZINC000017142512	221379993	/nfs/dbraw/zinc/37/99/93/221379993.db2.gz	WHNRUIRCQKHADD-WEUZSKTRSA-N	-2	0	396.308	-3.250	1	0		GAAFRL
O=S(=O)([O-])NCCCCN(CCCNS(=O)(=O)[O-])S(=O)(=O)[O-]	ZINC000027440628	210514378	/nfs/dbraw/zinc/51/43/78/210514378.db2.gz	GHAKEONYQAXPGV-UHFFFAOYSA-N	-3	0	385.442	-1.954	1	0		GAAFRL
NS(=O)(=O)c1ccc(C(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027643248	221656595	/nfs/dbraw/zinc/65/65/95/221656595.db2.gz	GCBHWAQIGQVNSJ-JTQLQIEISA-N	-2	0	387.370	-1.502	1	0		GAAFRL
NS(=O)(=O)c1ccc(C(=O)NCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027643255	204859796	/nfs/dbraw/zinc/85/97/96/204859796.db2.gz	GCBHWAQIGQVNSJ-SNVBAGLBSA-N	-2	0	387.370	-1.502	1	0		GAAFRL
O=P([O-])([O-])O[C@H]1[C@@H](OP(=O)([O-])[O-])C[C@@H]2O[P@](=O)([O-])O[C@H]2[C@H]1O	ZINC000027899020	207331955	/nfs/dbraw/zinc/33/19/55/207331955.db2.gz	BDMRYKYGWIFUBL-GKFJPSPNSA-N	-5	0	386.079	-1.409	1	0		GAAFRL
Nc1nc2c(ncn2[C@@H]2O[C@H]3C[C@@](CC(=O)[O-])(C(=O)[O-])O[C@H]3[C@H]2O)c(=O)[nH]1	ZINC000028230997	207338287	/nfs/dbraw/zinc/33/82/87/207338287.db2.gz	ZAKOTZHHTPBDQT-LIIZFFKZSA-N	-2	0	381.301	-1.953	1	0		GAAFRL
O=C([O-])[C@@]1(OP(=O)([O-])[O-])C[C@@H](O)[C@@H](O)[C@H]([C@H](O)COP(=O)([O-])[O-])O1	ZINC000029347777	207360052	/nfs/dbraw/zinc/36/00/52/207360052.db2.gz	BNYGJJDTTAUJHL-BFHATVPZSA-N	-5	0	398.150	-3.143	1	0		GAAFRL
CC(=O)N[C@H]1[C@H](O)C[C@](O)(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000033807286	571746177	/nfs/dbraw/zinc/74/61/77/571746177.db2.gz	SQMNIXJSBCSNCI-RUEXUQCSSA-N	-3	0	389.250	-3.755	1	0	endogenous,in-man	GAAFRL
O=c1ccn([C@H]2C[C@@H](O)[C@H](CO[P@](=O)([O-])[NH+]=P([O-])([O-])[O-])O2)c(=O)[nH]1	ZINC000038665275	205037318	/nfs/dbraw/zinc/03/73/18/205037318.db2.gz	COFNIXBQVWFHTR-GKROBHDKSA-N	-3	0	387.178	-2.016	1	0	in-vivo	GAAFRL
O=c1[nH]c(CO)nc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000038964611	205041087	/nfs/dbraw/zinc/04/10/87/205041087.db2.gz	LLDDLVMNCQNXDJ-DPZNGPABSA-N	-2	0	378.234	-2.660	1	0		GAAFRL
CC(=O)N[C@H]1[C@H](O)C[C@@](O)(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000040164494	571756644	/nfs/dbraw/zinc/75/66/44/571756644.db2.gz	SQMNIXJSBCSNCI-DTJAAUDXSA-N	-3	0	389.250	-3.755	1	0	endogenous,in-man	GAAFRL
O=C([O-])C1=CC[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	ZINC000040973915	291092928	/nfs/dbraw/zinc/09/29/28/291092928.db2.gz	AYRQUPRKTDTPEN-SQQPMCIGSA-N	-2	0	388.325	-2.225	1	0	biogenic,in-vitro	GAAFRL
Nc1nc2c(ncn2CCOC[P@@](=O)([O-])O)c(NCS(=O)(=O)[O-])n1	ZINC000040979223	205076903	/nfs/dbraw/zinc/07/69/03/205076903.db2.gz	LKDMBGLPCVWCLQ-UHFFFAOYSA-N	-2	0	382.295	-1.183	1	0		GAAFRL
O=P([O-])([O-])OC[C@H]1OC[C@H](OP(=O)([O-])[O-])C[C@@H]1OP(=O)([O-])[O-]	ZINC000045338215	205095818	/nfs/dbraw/zinc/09/58/18/205095818.db2.gz	CUWBCARTRRVMIX-NGJCXOISSA-N	-6	0	388.095	-1.160	1	0		GAAFRL
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)([O-])C(=O)[O-])[C@@H](O)[C@H]1O	ZINC000048998111	205124259	/nfs/dbraw/zinc/12/42/59/205124259.db2.gz	FDXVFANZEFUTLY-CRKDRTNXSA-N	-2	0	375.234	-1.092	1	0		GAAFRL
COc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000049018545	205125267	/nfs/dbraw/zinc/12/52/67/205125267.db2.gz	TWJSGLFKFKMPGI-DEGSGYPDSA-N	-3	0	378.234	-2.143	1	0		GAAFRL
O=c1[n-]c(Cl)nc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000049032501	205125774	/nfs/dbraw/zinc/12/57/74/205125774.db2.gz	PDEHTPJGNSQPMN-WUZBBMAGSA-N	-3	0	382.653	-1.086	1	0		GAAFRL
O=C([O-])CC[C@H](NC(=O)C(F)(F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)[O-]	ZINC000049050537	205124861	/nfs/dbraw/zinc/12/48/61/205124861.db2.gz	JFSFGSLQUPPTQC-LSZKTRCFSA-N	-2	0	387.288	-3.102	1	0		GAAFRL
O=C([O-])CC[C@H](NC(=O)C(F)(F)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)[O-]	ZINC000049055274	205124674	/nfs/dbraw/zinc/12/46/74/205124674.db2.gz	JFSFGSLQUPPTQC-FQXPNUMPSA-N	-2	0	387.288	-3.102	1	0		GAAFRL
Nc1nc(Cl)nc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049089370	205126011	/nfs/dbraw/zinc/12/60/11/205126011.db2.gz	FXXRIUZMLRLFKP-BDXYJKHTSA-N	-2	0	381.669	-1.210	1	0		GAAFRL
Nc1ccn([C@H]2O[C@H](CO[P@@](=O)([O-])OCC(=O)[O-])[C@@H](O)[C@H]2O)c(=O)n1	ZINC000049785539	205129698	/nfs/dbraw/zinc/12/96/98/205129698.db2.gz	JWERXWBVOMMQHF-KBHCAIDQSA-N	-2	0	381.234	-2.337	1	0		GAAFRL
C[C@H](CSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000059172212	574415323	/nfs/dbraw/zinc/41/53/23/574415323.db2.gz	JQWABENXVMJJMW-HRDYMLBCSA-N	-2	0	393.418	-1.682	1	0	endogenous,in-man	GAAFRL
CC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](C[N-]S(=O)(=O)C(F)(F)F)[C@H]2S1(=O)=O	ZINC000066156987	222139412	/nfs/dbraw/zinc/13/94/12/222139412.db2.gz	HKAWAXXTOHVLBY-JCGDXUMPSA-N	-2	0	394.349	-1.130	1	0		GAAFRL
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000072107111	222205291	/nfs/dbraw/zinc/20/52/91/222205291.db2.gz	LGIVPNCELBIIMS-KQYNXXCUSA-N	-2	0	377.250	-1.854	1	0		GAAFRL
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@]1(C)O	ZINC000072107248	205303451	/nfs/dbraw/zinc/30/34/51/205303451.db2.gz	PCVGHVMQKXAKCQ-GSWPYSDESA-N	-2	0	391.277	-1.464	1	0		GAAFRL
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(=O)NCC(=O)[O-]	ZINC000084739434	205398481	/nfs/dbraw/zinc/39/84/81/205398481.db2.gz	UPRQZPZRYIGVQC-MXMUJRTHSA-N	-2	0	391.333	-3.675	1	0		GAAFRL
O=C([O-])C1=C2[C@@H](CC1)C(C(=O)[O-])=CO[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095911374	291092692	/nfs/dbraw/zinc/09/26/92/291092692.db2.gz	KBSHFBMEJDATRW-MJXKHLELSA-N	-2	0	388.325	-2.081	1	0	biogenic,in-vitro	GAAFRL
C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000096095010	209240254	/nfs/dbraw/zinc/24/02/54/209240254.db2.gz	YHOPXCAOTRUGLV-XAMCCFCMSA-N	-2	0	390.349	-3.158	1	0	in-vitro	GAAFRL
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CC[P@@](=O)([O-])O)O[C@](O)(C(=O)[O-])C[C@@H]1O	ZINC000096272820	208299554	/nfs/dbraw/zinc/29/95/54/208299554.db2.gz	YWCWXZOCMORFBO-KFRVFMFJSA-N	-2	0	387.278	-3.296	1	0		GAAFRL
O=C([O-])CCN1C(=O)[C@H]2[C@@H](C1=O)C1C=CC2[C@@H]2C(=O)N(CCC(=O)[O-])C(=O)[C@H]21	ZINC000169356062	570781126	/nfs/dbraw/zinc/78/11/26/570781126.db2.gz	YSBXBRVNFWEUCH-XRLHYYMMSA-N	-2	0	390.348	-1.046	1	0		GAAFRL
N=C1N2CCC(O)(O)[C@]23NC(=[NH2+])N[C@@H]3[C@H](COC(=O)[N-]S(=O)(=O)[O-])N1O	ZINC000196380560	560044533	/nfs/dbraw/zinc/04/45/33/560044533.db2.gz	ALRRPAKWGUBPBK-LBACSGLVSA-N	-2	0	395.354	-4.107	1	0	endogenous,in-man	GAAFRL