smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[n-]cnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000012496134	571694830	/nfs/dbraw/zinc/69/48/30/571694830.db2.gz	JPXZQMKKFWMMGK-CRKDRTNXSA-N	-4	3	428.187	-1.623	1	0	endogenous,in-man	IAAFHL
C[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000013440674	562986192	/nfs/dbraw/zinc/98/61/92/562986192.db2.gz	QLMZPABFHXYEKN-XAMCCFCMSA-N	-4	3	434.358	-3.703	1	0		IAAFHL
Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000013509838	560217837	/nfs/dbraw/zinc/21/78/37/560217837.db2.gz	NCKAOCPROMQFJK-KCGFPETGSA-N	-3	3	426.215	-1.141	1	0	in-vitro	IAAFHL
N[C@@H](CNC(=O)C[C@@](O)(CC(=O)NCCNC(=O)CCC(=O)C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000014714810	560224738	/nfs/dbraw/zinc/22/47/38/560224738.db2.gz	SIAZVTIHOHTZDD-PWJLMRLQSA-N	-3	3	448.385	-4.223	1	0	in-vitro	IAAFHL
N[C@H](CNC(=O)C[C@@](O)(CC(=O)NCCNC(=O)CCC(=O)C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000014714812	560224842	/nfs/dbraw/zinc/22/48/42/560224842.db2.gz	SIAZVTIHOHTZDD-BCTVWOGZSA-N	-3	3	448.385	-4.223	1	0	in-vitro	IAAFHL
N[C@@H](CNC(=O)C[C@](O)(CC(=O)NCCNC(=O)CCC(=O)C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000014714814	560224901	/nfs/dbraw/zinc/22/49/01/560224901.db2.gz	SIAZVTIHOHTZDD-ZKANADHPSA-N	-3	3	448.385	-4.223	1	0	in-vitro	IAAFHL
N[C@H](CNC(=O)C[C@](O)(CC(=O)NCCNC(=O)CCC(=O)C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000014714816	560224845	/nfs/dbraw/zinc/22/48/45/560224845.db2.gz	SIAZVTIHOHTZDD-VPTHRUTESA-N	-3	3	448.385	-4.223	1	0	in-vitro	IAAFHL
CCCOC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000026834169	563037236	/nfs/dbraw/zinc/03/72/36/563037236.db2.gz	GXLFKBHETGRQMH-UHFFFAOYSA-N	-4	3	435.430	-1.816	1	0		IAAFHL
CCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000026834419	563037286	/nfs/dbraw/zinc/03/72/86/563037286.db2.gz	KKADZKRJBLTBSF-UHFFFAOYSA-N	-4	3	434.446	-2.243	1	0		IAAFHL
O=C(CP(=O)([O-])[O-])OC[C@H]1O[C@@H](n2cc(Br)c(=O)[n-]c2=O)C[C@@H]1O	ZINC000027202431	563040642	/nfs/dbraw/zinc/04/06/42/563040642.db2.gz	BQUQWQLSZRIXDF-XLPZGREQSA-N	-3	3	429.116	-1.332	1	0		IAAFHL
O=C(CP(=O)([O-])[O-])OC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000027202431	563040640	/nfs/dbraw/zinc/04/06/40/563040640.db2.gz	BQUQWQLSZRIXDF-XLPZGREQSA-N	-2	3	429.116	-1.332	1	0		IAAFHL
O=c1[nH]c(=O)c(CCCCCCP(=O)([O-])[O-])c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]1	ZINC000027419425	563042024	/nfs/dbraw/zinc/04/20/24/563042024.db2.gz	OKQXZIIEBZWUSZ-TUAOUCFPSA-N	-2	3	425.375	-2.169	1	0		IAAFHL
CC(=O)N[C@@H](CC(C)C)C(=O)NC[C@@H](CC(=O)[O-])S(=O)(=O)[N-][C@H](C(N)=O)[C@@H](C)O	ZINC000027768213	563047136	/nfs/dbraw/zinc/04/71/36/563047136.db2.gz	IBYSTBBCZQFOMP-WUWHUORYSA-N	-2	3	438.503	-2.349	1	0		IAAFHL
CC(=O)N[C@@H](CC(C)C)C(=O)NC[C@H](CC(=O)[O-])S(=O)(=O)[N-][C@H](C(N)=O)[C@@H](C)O	ZINC000027768218	563047134	/nfs/dbraw/zinc/04/71/34/563047134.db2.gz	IBYSTBBCZQFOMP-XVSYOHENSA-N	-2	3	438.503	-2.349	1	0		IAAFHL
Nc1ncnc2c1ncn2[C@@H]1CN(CCP(=O)([O-])[O-])C[C@@H](COP(=O)([O-])[O-])O1	ZINC000027985631	563048795	/nfs/dbraw/zinc/04/87/95/563048795.db2.gz	LNKUVYGMSAJCJN-IUCAKERBSA-N	-4	3	438.274	-1.105	1	0		IAAFHL
Nc1ncnc2c1ncn2[C@H]1CN(CCP(=O)([O-])[O-])C[C@@H](COP(=O)([O-])[O-])O1	ZINC000027985637	563048757	/nfs/dbraw/zinc/04/87/57/563048757.db2.gz	LNKUVYGMSAJCJN-DTWKUNHWSA-N	-4	3	438.274	-1.105	1	0		IAAFHL
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])CP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000032067504	563084146	/nfs/dbraw/zinc/08/41/46/563084146.db2.gz	OLCWZBFDIYXLAA-RYVZHVEOSA-N	-3	3	425.231	-1.635	1	0		IAAFHL
CN[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)[O-])C(C)C)[C@@H](C)O	ZINC000040428769	563103136	/nfs/dbraw/zinc/10/31/36/563103136.db2.gz	LOKBVOQPMLVOAY-WTNWGCMGSA-N	-2	3	432.474	-1.965	1	0	in-vivo	IAAFHL
Nc1ncnc2c1ncn2[C@@H]1CN(CCP(=O)([O-])[O-])C[C@H](COP(=O)([O-])[O-])O1	ZINC000040737644	563106150	/nfs/dbraw/zinc/10/61/50/563106150.db2.gz	LNKUVYGMSAJCJN-BDAKNGLRSA-N	-4	3	438.274	-1.105	1	0		IAAFHL
Nc1ncnc2c1ncn2[C@H]1CN(CCP(=O)([O-])[O-])C[C@H](COP(=O)([O-])[O-])O1	ZINC000040737647	563106155	/nfs/dbraw/zinc/10/61/55/563106155.db2.gz	LNKUVYGMSAJCJN-RKDXNWHRSA-N	-4	3	438.274	-1.105	1	0		IAAFHL
CC[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000040953249	563114279	/nfs/dbraw/zinc/11/42/79/563114279.db2.gz	WNEFKHIVDFGNSU-XKNYDFJKSA-N	-3	3	434.402	-3.406	1	0		IAAFHL
CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000040954775	563114481	/nfs/dbraw/zinc/11/44/81/563114481.db2.gz	OWCODBVPZFHRRZ-YVNDNENWSA-N	-2	3	447.445	-3.759	1	0		IAAFHL
CC(C)(NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000040955505	563114682	/nfs/dbraw/zinc/11/46/82/563114682.db2.gz	GTJZUHPBPBGODJ-CIUDSAMLSA-N	-3	3	434.402	-3.406	1	0		IAAFHL
CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000040972282	563114816	/nfs/dbraw/zinc/11/48/16/563114816.db2.gz	AJXONGJARXYRDO-YVNDNENWSA-N	-3	3	448.429	-3.160	1	0		IAAFHL
CCN[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)[O-])C(C)C)[C@@H](C)O	ZINC000045498693	563134692	/nfs/dbraw/zinc/13/46/92/563134692.db2.gz	MEXXBWHVPQDHNP-XXUMUBMXSA-N	-2	3	446.501	-1.575	1	0	in-vivo	IAAFHL
O=c1[n-]cnc2c1nc(Br)n2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000048999973	563135162	/nfs/dbraw/zinc/13/51/62/563135162.db2.gz	DAKIWOGVDCFLAA-BDXYJKHTSA-N	-3	3	427.104	-1.389	1	0		IAAFHL
O=C([O-])[C@@H]1O[C@H](OC[C@H]2O[C@H](n3cc(F)c(=O)[n-]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000049019567	563135499	/nfs/dbraw/zinc/13/54/99/563135499.db2.gz	LBVGIWQLERKWSH-WIUZMGNQSA-N	-2	3	438.317	-4.796	1	0		IAAFHL
O=C([O-])[C@@H]1O[C@H](OC[C@H]2O[C@@H](n3cc(F)c(=O)[n-]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000049019571	563135586	/nfs/dbraw/zinc/13/55/86/563135586.db2.gz	LBVGIWQLERKWSH-SYEBWTGQSA-N	-2	3	438.317	-4.796	1	0		IAAFHL
O=C([O-])[C@@H]1O[C@@H](OC[C@H]2O[C@H](n3cc(F)c(=O)[n-]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000049019575	563135574	/nfs/dbraw/zinc/13/55/74/563135574.db2.gz	LBVGIWQLERKWSH-PSZUUMGISA-N	-2	3	438.317	-4.796	1	0		IAAFHL
O=C([O-])[C@@H]1O[C@@H](OC[C@H]2O[C@@H](n3cc(F)c(=O)[n-]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000049019579	563135592	/nfs/dbraw/zinc/13/55/92/563135592.db2.gz	LBVGIWQLERKWSH-JBYRBMEPSA-N	-2	3	438.317	-4.796	1	0		IAAFHL
O=c1[n-]c(-c2cccnc2)nc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000049031966	563135861	/nfs/dbraw/zinc/13/58/61/563135861.db2.gz	XEAWTDQJPJUNNT-KNSQEALPSA-N	-3	3	425.294	-1.090	1	0		IAAFHL
O=c1[n-]c(-c2cccnc2)nc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000049031969	563135825	/nfs/dbraw/zinc/13/58/25/563135825.db2.gz	XEAWTDQJPJUNNT-UBOXLASSSA-N	-3	3	425.294	-1.090	1	0		IAAFHL
CONc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	ZINC000049045230	563136581	/nfs/dbraw/zinc/13/65/81/563136581.db2.gz	RFXKVVYUTAADHH-PEBGCTIMSA-N	-3	3	431.231	-1.827	1	0		IAAFHL
NS(=O)(=O)c1ccc(C[N-]S(=O)(=O)[C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)cc1	ZINC000049067692	563137344	/nfs/dbraw/zinc/13/73/44/563137344.db2.gz	LVTDYTBCBYJNAP-YHMTXAQFSA-N	-2	3	426.425	-3.354	1	0		IAAFHL
Nc1nc2c(ncn2[C@H]2C[C@H](O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]1	ZINC000049938492	563140734	/nfs/dbraw/zinc/14/07/34/563140734.db2.gz	ZVZSJMNDOXYTME-RRKCRQDMSA-N	-3	3	425.231	-1.313	1	0		IAAFHL
CN[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](C)C(=S)N[C@H](C(=O)[O-])C(C)C)[C@@H](C)O	ZINC000066111595	563158860	/nfs/dbraw/zinc/15/88/60/563158860.db2.gz	VDXQDDDGHXNQIL-WTNWGCMGSA-N	-2	3	448.542	-1.164	1	0		IAAFHL
CN[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=S)N[C@@H](C)C(=O)N[C@H](C(=O)[O-])C(C)C)[C@@H](C)O	ZINC000066122980	563159251	/nfs/dbraw/zinc/15/92/51/563159251.db2.gz	LLGIRDXPUOIBDJ-WTNWGCMGSA-N	-2	3	448.542	-1.164	1	0		IAAFHL
O=c1cc(I)n([C@@H]2O[C@H](CP(=O)([O-])[O-])[C@@H](O)[C@H]2F)c(=O)[nH]1	ZINC000071295358	563161616	/nfs/dbraw/zinc/16/16/16/563161616.db2.gz	BQRXNMHMJJHKML-YXZULKJRSA-N	-2	3	436.070	-1.085	1	0		IAAFHL
Nc1nc2c(ncn2CC(COCP(=O)([O-])[O-])COCP(=O)([O-])[O-])c(=O)[nH]1	ZINC000095582145	563187766	/nfs/dbraw/zinc/18/77/66/563187766.db2.gz	VGXYLSOVNUSSKA-UHFFFAOYSA-N	-4	3	427.247	-1.378	1	0	in-vitro	IAAFHL
Nc1nc2c(ncn2C[C@@H](COCCP(=O)([O-])[O-])OCCP(=O)([O-])[O-])c(=O)[nH]1	ZINC000095582835	563188112	/nfs/dbraw/zinc/18/81/12/563188112.db2.gz	KFMQQVHVLQIQPE-QMMMGPOBSA-N	-4	3	441.274	-1.541	1	0	in-vitro	IAAFHL
Nc1nc2c(ncn2C[C@H](COCCP(=O)([O-])[O-])OCCP(=O)([O-])[O-])c(=O)[nH]1	ZINC000095582836	563188131	/nfs/dbraw/zinc/18/81/31/563188131.db2.gz	KFMQQVHVLQIQPE-MRVPVSSYSA-N	-4	3	441.274	-1.541	1	0	in-vitro	IAAFHL
Nc1nc2c(ncn2[C@@H](COCP(=O)([O-])[O-])[C@H](O)COCP(=O)([O-])[O-])c(=O)[nH]1	ZINC000096913391	563197850	/nfs/dbraw/zinc/19/78/50/563197850.db2.gz	IQFPBPNYBQCFLP-NKWVEPMBSA-N	-4	3	443.246	-2.093	1	0		IAAFHL
Nc1nc2c(ncn2[C@H](COCP(=O)([O-])[O-])[C@H](O)COCP(=O)([O-])[O-])c(=O)[nH]1	ZINC000096913393	563197810	/nfs/dbraw/zinc/19/78/10/563197810.db2.gz	IQFPBPNYBQCFLP-RNFRBKRXSA-N	-4	3	443.246	-2.093	1	0		IAAFHL
Nc1nc2c(ncn2[C@@H](COCP(=O)([O-])[O-])[C@@H](O)COCP(=O)([O-])[O-])c(=O)[nH]1	ZINC000096913395	563197870	/nfs/dbraw/zinc/19/78/70/563197870.db2.gz	IQFPBPNYBQCFLP-BQBZGAKWSA-N	-4	3	443.246	-2.093	1	0		IAAFHL
Nc1nc2c(ncn2[C@H](COCP(=O)([O-])[O-])[C@@H](O)COCP(=O)([O-])[O-])c(=O)[nH]1	ZINC000096913397	563197788	/nfs/dbraw/zinc/19/77/88/563197788.db2.gz	IQFPBPNYBQCFLP-RQJHMYQMSA-N	-4	3	443.246	-2.093	1	0		IAAFHL