smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)OCC1=C[C@@H]2O[C@H]1[C@@H](C(=O)[O-])[C@@H]2C(=O)[O-]	ZINC000029481800	171600647	/nfs/dbraw/zinc/60/06/47/171600647.db2.gz	UHVPWJFPLCJVGL-UYXSQOIJSA-N	-2	0	256.210	-0.342	1	0		CBAFRL
O=c1ccn(CCCCCOP(=O)([O-])[O-])c(=O)[nH]1	ZINC000045283344	175353743	/nfs/dbraw/zinc/35/37/43/175353743.db2.gz	GDPLEAVRHZGCQA-UHFFFAOYSA-N	-2	0	278.201	-0.184	1	0		CBAFRL
O=C([O-])CC[C@H](C(=O)[O-])[C@@H](CC(=O)C(=O)[O-])C(=O)[O-]	ZINC000013509503	560217848	/nfs/dbraw/zinc/21/78/48/560217848.db2.gz	OMGXVAYOASVJMO-CRCLSJGQSA-N	-4	0	276.197	-0.703	1	0	in-vitro	CBAFRL
CC(=O)OC[C@H](COP(=O)([O-])[O-])OC(C)=O	ZINC000002012449	560185588	/nfs/dbraw/zinc/18/55/88/560185588.db2.gz	GYIRJTRGVDOQDH-SSDOTTSWSA-N	-2	0	256.147	-0.410	1	0	in-vitro	CBAFRL
O=C([O-])CC[C@@H](C(=O)[O-])[C@@H](CC(=O)C(=O)[O-])C(=O)[O-]	ZINC000013509504	560217823	/nfs/dbraw/zinc/21/78/23/560217823.db2.gz	OMGXVAYOASVJMO-RFZPGFLSSA-N	-4	0	276.197	-0.703	1	0	in-vitro	CBAFRL
O=C([O-])CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000034840671	574414260	/nfs/dbraw/zinc/41/42/60/574414260.db2.gz	WMTYFTFNLCUEQD-ZETCQYMHSA-N	-2	0	255.230	-0.614	1	0	endogenous,in-vitro	CBAFRL
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069486825	574415853	/nfs/dbraw/zinc/41/58/53/574415853.db2.gz	CARWHMRMEOGBJA-YFKPBYRVSA-N	-2	0	276.245	-0.555	1	0	endogenous,in-vitro	CBAFRL
COc1ccc(NC(=O)C(=O)[O-])cc1NC(=O)C(=O)[O-]	ZINC000169316052	188657633	/nfs/dbraw/zinc/65/76/33/188657633.db2.gz	UXSAAGMVGGODIR-UHFFFAOYSA-N	-2	0	282.208	-0.259	1	0		CBAFRL
CCOC(=O)[C@H]1C[C@H]2O[C@@H]1[C@@H](C(=O)[O-])[C@@H]2C(=O)[O-]	ZINC000025983604	171469245	/nfs/dbraw/zinc/46/92/45/171469245.db2.gz	KLJMWDHCGAZVEJ-SHGPDSBTSA-N	-2	0	258.226	-0.262	1	0		CBAFRL
O=C([O-])CC[C@H](C(=O)[O-])[C@H](CC(=O)C(=O)[O-])C(=O)[O-]	ZINC000013509506	560217866	/nfs/dbraw/zinc/21/78/66/560217866.db2.gz	OMGXVAYOASVJMO-WHFBIAKZSA-N	-4	0	276.197	-0.703	1	0	in-vitro	CBAFRL
O=S(=O)([O-])c1cccc(O)c1S(=O)(=O)[O-]	ZINC000059467424	351563085	/nfs/dbraw/zinc/56/30/85/351563085.db2.gz	HRIOPZBBUCOPPQ-UHFFFAOYSA-N	-2	0	254.241	-0.114	2	0		CBAFRL
O=c1ccn(COCCCOP(=O)([O-])[O-])c(=O)[nH]1	ZINC000045283502	175353337	/nfs/dbraw/zinc/35/33/37/175353337.db2.gz	DEVQYDPJVBYSLJ-UHFFFAOYSA-N	-2	0	280.173	-0.990	1	0		CBAFRL
O=C([O-])C[C@@H](C(=O)[O-])[NH+]1CCP(=O)([O-])CC1	ZINC000045388984	175373641	/nfs/dbraw/zinc/37/36/41/175373641.db2.gz	UJFUDJDEHRFCGH-LURJTMIESA-N	-2	0	251.175	-0.500	1	0		CBAFRL
NC(C(=O)NCCCC(=O)[O-])C(=O)NCCCC(=O)[O-]	ZINC000138588523	351923530	/nfs/dbraw/zinc/92/35/30/351923530.db2.gz	MYYJQDWBTUUMNT-MDZDMXLPSA-N	-2	0	289.288	-0.892	2	0		CBAFRL
CC(C)C[C@@H](CC(=O)N[C@@H](CO)C(=O)[O-])C(=O)[O-]	ZINC000169325429	188658660	/nfs/dbraw/zinc/65/86/60/188658660.db2.gz	ZBKNPKITENESSB-YUMQZZPRSA-N	-2	0	261.274	-0.315	1	0		CBAFRL
[NH3+][C@@H](CC[P@@](=O)([O-])C[C@@H](CCO)C(=O)[O-])C(=O)[O-]	ZINC000049109382	527330706	/nfs/dbraw/zinc/33/07/06/527330706.db2.gz	IPELLEGLRZLYPW-RQJHMYQMSA-N	-2	0	283.217	-0.858	1	0		CBAFRL
O=C([O-])CC[C@@H](C(=O)[O-])[C@H](C[C@H](O)C(=O)[O-])C(=O)[O-]	ZINC000013509475	560217843	/nfs/dbraw/zinc/21/78/43/560217843.db2.gz	DFXLVZGBDKPTEZ-SRQIZXRXSA-N	-4	0	278.213	-0.912	1	0	in-vitro	CBAFRL
O=C([O-])CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000069488567	574416422	/nfs/dbraw/zinc/41/64/22/574416422.db2.gz	WMTYFTFNLCUEQD-SSDOTTSWSA-N	-2	0	255.230	-0.614	1	0	endogenous,in-vitro	CBAFRL
CC(=O)OCC1=C[C@H]2O[C@@H]1[C@@H](C(=O)[O-])[C@@H]2C(=O)[O-]	ZINC000029481797	171600464	/nfs/dbraw/zinc/60/04/64/171600464.db2.gz	UHVPWJFPLCJVGL-HXFLIBJXSA-N	-2	0	256.210	-0.342	1	0		CBAFRL
COc1nc(N[C@H](CCC(=O)[O-])C(=O)[O-])nc(OC)n1	ZINC000072124532	176320534	/nfs/dbraw/zinc/32/05/34/176320534.db2.gz	NTUVBJDDVNPVKW-RXMQYKEDSA-N	-2	0	286.244	-0.381	1	0		CBAFRL
C/C(=C\C(=O)[O-])[C@@H](O)[P@](=O)([O-])CC[C@H]([NH3+])C(=O)[O-]	ZINC000049110385	518432561	/nfs/dbraw/zinc/43/25/61/518432561.db2.gz	GRQUVPKMXUGCRO-FFZRGXFASA-N	-2	0	281.201	-0.592	1	0		CBAFRL
O=C([O-])CC[C@@H](C(=O)[O-])[C@@H](C[C@H](O)C(=O)[O-])C(=O)[O-]	ZINC000013509477	560217828	/nfs/dbraw/zinc/21/78/28/560217828.db2.gz	DFXLVZGBDKPTEZ-PBXRRBTRSA-N	-4	0	278.213	-0.912	1	0	in-vitro	CBAFRL
[NH3+][C@@H](CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069486517	574415705	/nfs/dbraw/zinc/41/57/05/574415705.db2.gz	NCWKAJKLYVPYIX-BYPYZUCNSA-N	-2	0	262.218	-0.946	1	0	endogenous,in-vitro	CBAFRL
[NH3+][C@H](CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069486806	574415859	/nfs/dbraw/zinc/41/58/59/574415859.db2.gz	MMTLKEJWYPZMFP-SCSAIBSYSA-N	-2	0	262.218	-0.946	1	0	endogenous,in-vitro	CBAFRL
C[C@@H](NP(=O)([O-])[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000006032463	170169705	/nfs/dbraw/zinc/16/97/05/170169705.db2.gz	UGGHNDGDVCUWQX-RITPCOANSA-N	-3	0	266.190	-0.867	1	0		CBAFRL
COc1cc(C[C@](O)(C(=O)[O-])[C@H](O)C(=O)[O-])ccc1O	ZINC000015219342	571736760	/nfs/dbraw/zinc/73/67/60/571736760.db2.gz	DDSGTDZCSPMYIM-BXKDBHETSA-N	-2	0	286.236	-0.796	1	0	endogenous,in-man	CBAFRL
O=C([N-]S(=O)(=O)c1ccc(F)cc1)NS(=O)(=O)[O-]	ZINC000013528935	170558504	/nfs/dbraw/zinc/55/85/04/170558504.db2.gz	QGSSQLNPFKBDSC-UHFFFAOYSA-N	-2	0	298.273	-0.384	1	0		CBAFRL
COc1cc(C[C@@](O)(C(=O)[O-])[C@@H](O)C(=O)[O-])ccc1O	ZINC000015219339	571736729	/nfs/dbraw/zinc/73/67/29/571736729.db2.gz	DDSGTDZCSPMYIM-CABZTGNLSA-N	-2	0	286.236	-0.796	1	0	endogenous,in-man	CBAFRL
[NH3+][C@@H](CC[P@@](=O)([O-])CCP(=O)([O-])O)C(=O)[O-]	ZINC000049125589	527331677	/nfs/dbraw/zinc/33/16/77/527331677.db2.gz	VWCVVQHTGLXCCJ-YFKPBYRVSA-N	-2	0	275.134	-0.764	1	0		CBAFRL
O=C([O-])C[C@@H](C(=O)[O-])N1CC[P@@](=O)([O-])CC1=O	ZINC000045352636	175361855	/nfs/dbraw/zinc/36/18/55/175361855.db2.gz	QTNLWQPJEVNISD-YFKPBYRVSA-N	-3	0	265.158	-0.973	1	0		CBAFRL
O=C([O-])CC[C@@H](C(=O)[O-])[C@H](CC(=O)C(=O)[O-])C(=O)[O-]	ZINC000013509507	560217827	/nfs/dbraw/zinc/21/78/27/560217827.db2.gz	OMGXVAYOASVJMO-UHNVWZDZSA-N	-4	0	276.197	-0.703	1	0	in-vitro	CBAFRL
COc1cc(C[C@](O)(C(=O)[O-])[C@@H](O)C(=O)[O-])ccc1O	ZINC000015219335	571736608	/nfs/dbraw/zinc/73/66/08/571736608.db2.gz	DDSGTDZCSPMYIM-JOYOIKCWSA-N	-2	0	286.236	-0.796	1	0	endogenous,in-man	CBAFRL
C/C(=C\C(=O)[O-])[C@H](O)[P@](=O)([O-])CC[C@H]([NH3+])C(=O)[O-]	ZINC000049110387	518430947	/nfs/dbraw/zinc/43/09/47/518430947.db2.gz	GRQUVPKMXUGCRO-KWOAOHJSSA-N	-2	0	281.201	-0.592	1	0		CBAFRL
CC(C)C[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000169325434	188658780	/nfs/dbraw/zinc/65/87/80/188658780.db2.gz	PBKZFAANHLYJOZ-YUMQZZPRSA-N	-2	0	261.274	-0.315	1	0		CBAFRL
O=c1ccn(CCCCOP(=O)([O-])[O-])c(=O)[nH]1	ZINC000045290262	175354021	/nfs/dbraw/zinc/35/40/21/175354021.db2.gz	GBNJFWXZTAZAOD-UHFFFAOYSA-N	-2	0	264.174	-0.574	1	0		CBAFRL
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069486809	574415839	/nfs/dbraw/zinc/41/58/39/574415839.db2.gz	MMTLKEJWYPZMFP-BYPYZUCNSA-N	-2	0	262.218	-0.946	1	0	endogenous,in-vitro	CBAFRL
O=C([O-])CCCNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@H]1C(=O)[O-]	ZINC000064528063	527587630	/nfs/dbraw/zinc/58/76/30/527587630.db2.gz	ASWFTDIDUGZCJU-BKFJMODKSA-N	-2	0	271.269	-0.154	1	0		CBAFRL
COc1cc(C[C@@](O)(C(=O)[O-])[C@H](O)C(=O)[O-])ccc1O	ZINC000015219346	571736770	/nfs/dbraw/zinc/73/67/70/571736770.db2.gz	DDSGTDZCSPMYIM-SKDRFNHKSA-N	-2	0	286.236	-0.796	1	0	endogenous,in-man	CBAFRL
O=c1ncccn1[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1	ZINC000013546358	351337486	/nfs/dbraw/zinc/33/74/86/351337486.db2.gz	KOQACCDGALTLCX-XLPZGREQSA-N	-2	0	292.184	-0.999	2	0	in-vitro	CBAFRL
[NH3+][C@H](CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069486515	574415727	/nfs/dbraw/zinc/41/57/27/574415727.db2.gz	NCWKAJKLYVPYIX-SCSAIBSYSA-N	-2	0	262.218	-0.946	1	0	endogenous,in-vitro	CBAFRL
[NH3+][C@H](CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069486823	574415861	/nfs/dbraw/zinc/41/58/61/574415861.db2.gz	CARWHMRMEOGBJA-RXMQYKEDSA-N	-2	0	276.245	-0.555	1	0	endogenous,in-vitro	CBAFRL