smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C[C@H]([NH3+])C(=O)NC(Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000069487315	574416009	/nfs/dbraw/zinc/41/60/09/574416009.db2.gz	RRLRRZYVNKCFRM-VIFPVBQESA-N	1	2	268.317	0.727	1	0	endogenous,in-vitro	CCAFLO
CC(C)C[C@H]([NH3+])C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000069487315	574416010	/nfs/dbraw/zinc/41/60/10/574416010.db2.gz	RRLRRZYVNKCFRM-VIFPVBQESA-N	1	2	268.317	0.727	1	0	endogenous,in-vitro	CCAFLO
CC(C)N(C)S(=O)(=O)c1ccc2[nH+]c(N)nc(N)c2c1	ZINC000029464723	171599560	/nfs/dbraw/zinc/59/95/60/171599560.db2.gz	AOMLGEOPRQWUIS-UHFFFAOYSA-N	1	2	295.368	0.823	1	0		CCAFLO
O=C1CNC(=O)[C@@H](Cc2c[nH+]c[nH]2)N1Cc1ccco1	ZINC000071295131	176112299	/nfs/dbraw/zinc/11/22/99/176112299.db2.gz	ABPPYAZEPZFAHT-LLVKDONJSA-N	1	2	274.280	0.072	1	0		CCAFLO
O=C1CNC(=O)[C@@H](Cc2c[nH]c[nH+]2)N1Cc1ccco1	ZINC000071295131	176112301	/nfs/dbraw/zinc/11/23/01/176112301.db2.gz	ABPPYAZEPZFAHT-LLVKDONJSA-N	1	2	274.280	0.072	1	0		CCAFLO
CSCC[C@@H]([NH3+])C(=O)NC(Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000100387591	574418008	/nfs/dbraw/zinc/41/80/08/574418008.db2.gz	BLWPKMZCXZNWMJ-MRVPVSSYSA-N	1	2	286.357	0.434	1	0	endogenous,in-vitro	CCAFLO
CSCC[C@@H]([NH3+])C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000100387591	574418009	/nfs/dbraw/zinc/41/80/09/574418009.db2.gz	BLWPKMZCXZNWMJ-MRVPVSSYSA-N	1	2	286.357	0.434	1	0	endogenous,in-vitro	CCAFLO
CC(C)[C@H]([NH3+])C(=O)NC(Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000100388812	574418438	/nfs/dbraw/zinc/41/84/38/574418438.db2.gz	HNYOBYSEYZSUQB-VIFPVBQESA-N	1	2	254.290	0.337	1	0	endogenous,in-vitro	CCAFLO
CC(C)[C@H]([NH3+])C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000100388812	574418439	/nfs/dbraw/zinc/41/84/39/574418439.db2.gz	HNYOBYSEYZSUQB-VIFPVBQESA-N	1	2	254.290	0.337	1	0	endogenous,in-vitro	CCAFLO
C[C@H](C[NH3+])O[C@@H](Cc1cn(-c2ccccn2)c[nH+]1)C(=O)[O-]	ZINC000038476550	174142250	/nfs/dbraw/zinc/14/22/50/174142250.db2.gz	QOJWERXDJOWTNM-PWSUYJOCSA-N	1	2	290.323	0.627	1	0		CCAFLO
CCCCn1c[nH+]c(C[C@H](OCC[NH3+])C(=O)[O-])c1	ZINC000045336946	175360670	/nfs/dbraw/zinc/36/06/70/175360670.db2.gz	OKKIGEKMWNYVMZ-NSHDSACASA-N	1	2	255.318	0.654	1	0		CCAFLO
Cc1cc2[nH+]cn([C@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2cc1C	ZINC000004096881	571685787	/nfs/dbraw/zinc/68/57/87/571685787.db2.gz	HLRUKOJSWOKCPP-RQJABVFESA-N	1	2	278.308	0.265	1	0	endogenous,in-man	CCAFLO
CSCCC(NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000100386819	574417644	/nfs/dbraw/zinc/41/76/44/574417644.db2.gz	OFEWLSQQFGZXQS-QMMMGPOBSA-N	1	2	286.357	0.434	1	0	endogenous,in-vitro	CCAFLO
CSc1cn([C@H]2O[C@H](C)[C@@H](O)[C@H]2O)c2nc[nH+]c(N)c12	ZINC000049110365	526204838	/nfs/dbraw/zinc/20/48/38/526204838.db2.gz	OHMHDLDRVZCSQL-SZAAMWCJSA-N	1	2	296.352	0.375	1	0		CCAFLO
CC[C@H](C)[C@@H]([NH3+])C(=O)NC(Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000100387051	574417806	/nfs/dbraw/zinc/41/78/06/574417806.db2.gz	WVMBFBVDIYYCLL-OIBJUYFYSA-N	1	2	268.317	0.727	1	0	endogenous,in-vitro	CCAFLO
CC[C@H](C)[C@@H]([NH3+])C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000100387051	574417807	/nfs/dbraw/zinc/41/78/07/574417807.db2.gz	WVMBFBVDIYYCLL-OIBJUYFYSA-N	1	2	268.317	0.727	1	0	endogenous,in-vitro	CCAFLO
CC[C@@H](C)[C@@H]([NH3+])C(=O)NC(Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000100387049	574417788	/nfs/dbraw/zinc/41/77/88/574417788.db2.gz	WVMBFBVDIYYCLL-GMSGAONNSA-N	1	2	268.317	0.727	1	0	endogenous,in-vitro	CCAFLO
CC[C@@H](C)[C@@H]([NH3+])C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000100387049	574417789	/nfs/dbraw/zinc/41/77/89/574417789.db2.gz	WVMBFBVDIYYCLL-GMSGAONNSA-N	1	2	268.317	0.727	1	0	endogenous,in-vitro	CCAFLO
Cn1nnc2c1ccc1[nH+]ccc(N(CCO)CCO)c21	ZINC000031870939	171651975	/nfs/dbraw/zinc/65/19/75/171651975.db2.gz	BSUHOOYAQARNCK-UHFFFAOYSA-N	1	2	287.323	0.308	1	0		CCAFLO
CSCCC(NC(=O)[C@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000100386817	574417649	/nfs/dbraw/zinc/41/76/49/574417649.db2.gz	OFEWLSQQFGZXQS-MRVPVSSYSA-N	1	2	286.357	0.434	1	0	endogenous,in-vitro	CCAFLO
CC(=O)N[C@@H](C(=O)NCc1ccccc1)n1cc[nH+]c1	ZINC000027078586	171506610	/nfs/dbraw/zinc/50/66/10/171506610.db2.gz	JENBNGJCXPDBOF-CYBMUJFWSA-N	1	2	272.308	0.834	1	0		CCAFLO
O=C1CNC(=O)[C@H](Cc2c[nH+]c[nH]2)N1Cc1ccco1	ZINC000071281040	176108656	/nfs/dbraw/zinc/10/86/56/176108656.db2.gz	ABPPYAZEPZFAHT-NSHDSACASA-N	1	2	274.280	0.072	1	0		CCAFLO
O=C1CNC(=O)[C@H](Cc2c[nH]c[nH+]2)N1Cc1ccco1	ZINC000071281040	176108658	/nfs/dbraw/zinc/10/86/58/176108658.db2.gz	ABPPYAZEPZFAHT-NSHDSACASA-N	1	2	274.280	0.072	1	0		CCAFLO
COC(=O)c1cnn2c1[nH]c(C1CC[NH2+]CC1)nc2=O	ZINC000045284425	175353333	/nfs/dbraw/zinc/35/33/33/175353333.db2.gz	VUGPHVAOMCXZNZ-UHFFFAOYSA-N	1	2	277.284	0.084	1	0		CCAFLO
CCOC(=O)n1nc(C)n(CCCn2cc[nH+]c2)c1=O	ZINC000103189668	185815434	/nfs/dbraw/zinc/81/54/34/185815434.db2.gz	GCRPWVVAWRNTMJ-UHFFFAOYSA-N	1	2	279.300	0.645	1	0		CCAFLO
Nc1[nH+]cnc2c1cc(Cl)n2[C@H]1C[C@H](O)[C@@H](CO)O1	ZINC000096902848	185127768	/nfs/dbraw/zinc/12/77/68/185127768.db2.gz	FGAVFOWVKGHPNN-LKEWCRSYSA-N	1	2	284.703	0.308	1	0		CCAFLO
CCCCn1c[nH+]c(C[C@@H](OCC[NH3+])C(=O)[O-])c1	ZINC000045336948	175360855	/nfs/dbraw/zinc/36/08/55/175360855.db2.gz	OKKIGEKMWNYVMZ-LLVKDONJSA-N	1	2	255.318	0.654	1	0		CCAFLO
CO[C@H](C)[C@@](O)(C(=O)OC1=CC[N@@H+]2CC[C@H](O)[C@H]12)C(C)C	ZINC000036387002	294320732	/nfs/dbraw/zinc/32/07/32/294320732.db2.gz	SYBDAXBOJJGQCQ-NDPMZMCLSA-N	1	2	299.367	0.284	1	0		CCAFLO
CO[C@H](C)[C@@](O)(C(=O)OC1=CC[N@H+]2CC[C@H](O)[C@H]12)C(C)C	ZINC000036387002	294320734	/nfs/dbraw/zinc/32/07/34/294320734.db2.gz	SYBDAXBOJJGQCQ-NDPMZMCLSA-N	1	2	299.367	0.284	1	0		CCAFLO
CCCn1c[nH+]c(C[C@H](OCC[NH2+]C)C(=O)[O-])c1	ZINC000045336942	175360680	/nfs/dbraw/zinc/36/06/80/175360680.db2.gz	ZVHHWSNDCRFPAT-NSHDSACASA-N	1	2	255.318	0.525	1	0		CCAFLO
Cc1cc2[nH+]cn([C@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2cc1C	ZINC000004096882	571685771	/nfs/dbraw/zinc/68/57/71/571685771.db2.gz	HLRUKOJSWOKCPP-RFGFWPKPSA-N	1	2	278.308	0.265	1	0	endogenous,in-man	CCAFLO
CC(C)C[C@@H]([NH3+])C(=O)NC(Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000069487312	574416018	/nfs/dbraw/zinc/41/60/18/574416018.db2.gz	RRLRRZYVNKCFRM-SECBINFHSA-N	1	2	268.317	0.727	1	0	endogenous,in-vitro	CCAFLO
CC(C)C[C@@H]([NH3+])C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000069487312	574416019	/nfs/dbraw/zinc/41/60/19/574416019.db2.gz	RRLRRZYVNKCFRM-SECBINFHSA-N	1	2	268.317	0.727	1	0	endogenous,in-vitro	CCAFLO
O=C(NC1CC1)[C@@H]1O[C@H]2C[N@H+](Cc3ccccc3)C[C@@H]1O2	ZINC000045339265	175361339	/nfs/dbraw/zinc/36/13/39/175361339.db2.gz	DMVLIUQDMOGUQG-SOUVJXGZSA-N	1	2	288.347	0.891	1	0		CCAFLO
O=C(NC1CC1)[C@@H]1O[C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]1O2	ZINC000045339265	175361340	/nfs/dbraw/zinc/36/13/40/175361340.db2.gz	DMVLIUQDMOGUQG-SOUVJXGZSA-N	1	2	288.347	0.891	1	0		CCAFLO
C[NH+]1CCN(C(=S)SCC2=CC(=O)OC2)CC1	ZINC000071418517	176160331	/nfs/dbraw/zinc/16/03/31/176160331.db2.gz	NTVDRRVOQYYEHB-UHFFFAOYSA-N	1	2	272.395	0.735	1	0		CCAFLO
CCCn1c[nH+]c(C[C@@H](OCC[NH2+]C)C(=O)[O-])c1	ZINC000045336944	175360917	/nfs/dbraw/zinc/36/09/17/175360917.db2.gz	ZVHHWSNDCRFPAT-LLVKDONJSA-N	1	2	255.318	0.525	1	0		CCAFLO
CCn1cnc(NC(=O)NCc2[nH+]c(C)c(C)n2C)n1	ZINC000020866306	171276652	/nfs/dbraw/zinc/27/66/52/171276652.db2.gz	AISPNHCKZGJUFL-UHFFFAOYSA-N	1	2	277.332	0.970	1	0		CCAFLO
CC[C@@H](C)[C@H]([NH3+])C(=O)NC(Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000100387054	574417777	/nfs/dbraw/zinc/41/77/77/574417777.db2.gz	WVMBFBVDIYYCLL-XCBNKYQSSA-N	1	2	268.317	0.727	1	0	endogenous,in-vitro	CCAFLO
CC[C@@H](C)[C@H]([NH3+])C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000100387054	574417778	/nfs/dbraw/zinc/41/77/78/574417778.db2.gz	WVMBFBVDIYYCLL-XCBNKYQSSA-N	1	2	268.317	0.727	1	0	endogenous,in-vitro	CCAFLO
CC(C)[C@@H]([NH3+])C(=O)NC(Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000100388810	574418427	/nfs/dbraw/zinc/41/84/27/574418427.db2.gz	HNYOBYSEYZSUQB-SECBINFHSA-N	1	2	254.290	0.337	1	0	endogenous,in-vitro	CCAFLO
CC(C)[C@@H]([NH3+])C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000100388810	574418428	/nfs/dbraw/zinc/41/84/28/574418428.db2.gz	HNYOBYSEYZSUQB-SECBINFHSA-N	1	2	254.290	0.337	1	0	endogenous,in-vitro	CCAFLO
NSc1[nH+]cnc2c1ccn2[C@H]1C[C@H](O)[C@@H](CO)O1	ZINC000095562085	185008948	/nfs/dbraw/zinc/00/89/48/185008948.db2.gz	LQNBVCCVUDSJQD-DJLDLDEBSA-N	1	2	282.325	0.038	1	0		CCAFLO
Cc1nc(C[NH+]2CCC(NS(C)(=O)=O)CC2)co1	ZINC000077488373	177274578	/nfs/dbraw/zinc/27/45/78/177274578.db2.gz	NMTQTHZXCGKTBI-UHFFFAOYSA-N	1	2	273.358	0.497	1	0		CCAFLO
CC(=O)OCC[NH+]1CCN(c2cccccc2=O)CC1	ZINC000096942036	185133503	/nfs/dbraw/zinc/13/35/03/185133503.db2.gz	VCXCHMGJFJWGCU-UHFFFAOYSA-N	1	2	276.336	0.732	1	0		CCAFLO
CO[C@@H](C)[C@@](O)(C(=O)OC1=CC[N@@H+]2CC[C@H](O)[C@H]12)C(C)C	ZINC000038140511	174133711	/nfs/dbraw/zinc/13/37/11/174133711.db2.gz	SYBDAXBOJJGQCQ-HTTKSJEASA-N	1	2	299.367	0.284	1	0		CCAFLO
CO[C@@H](C)[C@@](O)(C(=O)OC1=CC[N@H+]2CC[C@H](O)[C@H]12)C(C)C	ZINC000038140511	174133713	/nfs/dbraw/zinc/13/37/13/174133713.db2.gz	SYBDAXBOJJGQCQ-HTTKSJEASA-N	1	2	299.367	0.284	1	0		CCAFLO
C[NH+]1CCN(C(=S)SCC2=CCOC2=O)CC1	ZINC000071333024	176125844	/nfs/dbraw/zinc/12/58/44/176125844.db2.gz	UFOQHRBKLJSFPX-UHFFFAOYSA-N	1	2	272.395	0.735	1	0		CCAFLO
CC[C@H](C)[C@H]([NH3+])C(=O)NC(Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000100387056	574417799	/nfs/dbraw/zinc/41/77/99/574417799.db2.gz	WVMBFBVDIYYCLL-XVKPBYJWSA-N	1	2	268.317	0.727	1	0	endogenous,in-vitro	CCAFLO
CC[C@H](C)[C@H]([NH3+])C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000100387056	574417800	/nfs/dbraw/zinc/41/78/00/574417800.db2.gz	WVMBFBVDIYYCLL-XVKPBYJWSA-N	1	2	268.317	0.727	1	0	endogenous,in-vitro	CCAFLO
COC(=O)CCCCn1c[nH+]c2c1NC=NC[C@H]2O	ZINC000013807238	170596283	/nfs/dbraw/zinc/59/62/83/170596283.db2.gz	CADLLRUJMWJHTH-SECBINFHSA-N	1	2	266.301	0.714	1	0		CCAFLO
CCOC(=O)N[C@@H](Cc1cn(C)c[nH+]1)C(=O)OC	ZINC000071332678	176125514	/nfs/dbraw/zinc/12/55/14/176125514.db2.gz	YWUXMLPRMREDKJ-VIFPVBQESA-N	1	2	255.274	0.250	1	0		CCAFLO
CC[NH+]1CCN(C(=O)c2nc(-c3cccnc3)no2)CC1	ZINC000071928139	176302338	/nfs/dbraw/zinc/30/23/38/176302338.db2.gz	MTMKNYABWLNPJP-UHFFFAOYSA-N	1	2	287.323	0.909	1	0		CCAFLO
CSCC[C@H]([NH3+])C(=O)NC(Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000100387595	574417984	/nfs/dbraw/zinc/41/79/84/574417984.db2.gz	BLWPKMZCXZNWMJ-QMMMGPOBSA-N	1	2	286.357	0.434	1	0	endogenous,in-vitro	CCAFLO
CSCC[C@H]([NH3+])C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000100387595	574417985	/nfs/dbraw/zinc/41/79/85/574417985.db2.gz	BLWPKMZCXZNWMJ-QMMMGPOBSA-N	1	2	286.357	0.434	1	0	endogenous,in-vitro	CCAFLO
O=C([O-])C(Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCC[NH2+]1	ZINC000100387863	574418086	/nfs/dbraw/zinc/41/80/86/574418086.db2.gz	DPNRKNSPKSPWGU-QMMMGPOBSA-N	1	2	252.274	0.106	1	0	endogenous,in-vitro	CCAFLO
O=C([O-])C(Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCC[NH2+]1	ZINC000100387863	574418087	/nfs/dbraw/zinc/41/80/87/574418087.db2.gz	DPNRKNSPKSPWGU-QMMMGPOBSA-N	1	2	252.274	0.106	1	0	endogenous,in-vitro	CCAFLO
O=C1c2ccccc2CC[C@H]1N1CC[NH+](CCO)CC1	ZINC000029039245	171583946	/nfs/dbraw/zinc/58/39/46/171583946.db2.gz	PNTFFJNIOWBQMW-OAHLLOKOSA-N	1	2	274.364	0.794	1	0		CCAFLO
C=Cc1cn([C@@H]2C=C(CO)[C@@H](O)[C@H]2O)c2nc[nH+]c(C)c12	ZINC000095563769	185010685	/nfs/dbraw/zinc/01/06/85/185010685.db2.gz	DGCFWSCDVAVUFX-BNOWGMLFSA-N	1	2	287.319	0.578	1	0		CCAFLO
[NH3+]CCO[C@@H](Cc1cn(-c2ccccc2)c[nH+]1)C(=O)[O-]	ZINC000038458276	174141961	/nfs/dbraw/zinc/14/19/61/174141961.db2.gz	LVCATUGNENEDGZ-ZDUSSCGKSA-N	1	2	275.308	0.843	1	0	in-vitro	CCAFLO
CCOC(=O)N[C@H](Cc1cn(C)c[nH+]1)C(=O)OC	ZINC000071332679	176125732	/nfs/dbraw/zinc/12/57/32/176125732.db2.gz	YWUXMLPRMREDKJ-SECBINFHSA-N	1	2	255.274	0.250	1	0		CCAFLO
Cc1cc2[nH+]cn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2cc1C	ZINC000001713365	571681792	/nfs/dbraw/zinc/68/17/92/571681792.db2.gz	HLRUKOJSWOKCPP-MQYQWHSLSA-N	1	2	278.308	0.265	1	0	endogenous,in-man	CCAFLO
O=C([O-])C(Cc1c[nH+]c[nH]1)NC(=O)[C@H]1CCC[NH2+]1	ZINC000100387859	574418041	/nfs/dbraw/zinc/41/80/41/574418041.db2.gz	DPNRKNSPKSPWGU-MRVPVSSYSA-N	1	2	252.274	0.106	1	0	endogenous,in-vitro	CCAFLO
O=C([O-])C(Cc1c[nH]c[nH+]1)NC(=O)[C@H]1CCC[NH2+]1	ZINC000100387859	574418042	/nfs/dbraw/zinc/41/80/42/574418042.db2.gz	DPNRKNSPKSPWGU-MRVPVSSYSA-N	1	2	252.274	0.106	1	0	endogenous,in-vitro	CCAFLO
Cc1[nH+]cnc2c1c(Cl)cn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O	ZINC000095562930	185008919	/nfs/dbraw/zinc/00/89/19/185008919.db2.gz	OSYFUFHRVRNCKC-JLLWLGSASA-N	1	2	295.726	0.588	1	0		CCAFLO
Cc1cc(=O)oc2cc(C(=O)NC(=O)[C@H](C)[NH3+])ccc12	ZINC000034535455	171843302	/nfs/dbraw/zinc/84/33/02/171843302.db2.gz	XVRSMHKUHOVKML-QMMMGPOBSA-N	1	2	274.276	0.705	1	0		CCAFLO
CCc1[nH+]c2ccccc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000073386164	176469617	/nfs/dbraw/zinc/46/96/17/176469617.db2.gz	WDJXMKSUJPYZEZ-FMKGYKFTSA-N	1	2	278.308	0.210	1	0		CCAFLO
Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)[nH+]1	ZINC000006133809	170178848	/nfs/dbraw/zinc/17/88/48/170178848.db2.gz	VJCAKQCWQIXXDP-UHFFFAOYSA-N	1	2	280.313	0.032	1	0		CCAFLO