smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(C(=O)[O-])C(=O)[O-]	895421	574411070	/nfs/dbraw/zinc/41/10/70/574411070.db2.gz	JINBYESILADKFW-UHFFFAOYSA-N	-2	3	119.076	-1.517	50	0	endogenous,in-man	AAAAHL
Cc1nc2c(=O)[n-]c(N)nc2[n-]c1=O	5503697	343003930	/nfs/dbraw/zinc/00/39/30/343003930.db2.gz	DYXQYFTUVSIKIG-UHFFFAOYSA-N	-2	3	193.166	-1.103	50	0	in-vitro	AAAAHL
COc1c(C(=O)[O-])[nH]c(=O)[n-]c1=O	1686697	168223001	/nfs/dbraw/zinc/22/30/01/168223001.db2.gz	YZQJJKJYNSVDTC-UHFFFAOYSA-N	-2	3	186.123	-1.230	50	0	in-vitro	AAAAHL
NC(=O)Nc1c([O-])nc(N)[n-]c1=O	2525838	169157631	/nfs/dbraw/zinc/15/76/31/169157631.db2.gz	NCULITOVIKCFNW-UHFFFAOYSA-N	-2	3	185.143	-3.006	50	0	in-vitro	AAAAHL
NC(=O)c1c([O-])[nH]c(=O)[n-]c1=O	13957071	169163443	/nfs/dbraw/zinc/16/34/43/169163443.db2.gz	OTKHBGUGRNLPKZ-UHFFFAOYSA-N	-2	3	171.112	-2.132	50	0		AAAAHL
NCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	1708196	169175147	/nfs/dbraw/zinc/17/51/47/169175147.db2.gz	SCCPDJAQCXWPTF-VKHMYHEASA-N	-2	3	190.155	-2.011	50	0	endogenous,in-man	AAAAHL
N[C@@H](CC(=O)NCC(=O)[O-])C(=O)[O-]	4533721	169242952	/nfs/dbraw/zinc/24/29/52/169242952.db2.gz	ZTEDWFWBGPKUOD-VKHMYHEASA-N	-2	3	190.155	-2.011	50	0	endogenous,in-man	AAAAHL
N[C@@H](CC(=O)[O-])C(=O)NCC(=O)[O-]	2384840	169243719	/nfs/dbraw/zinc/24/37/19/169243719.db2.gz	JHFNSBBHKSZXKB-VKHMYHEASA-N	-2	3	190.155	-2.011	50	0	endogenous,in-man	AAAAHL
N[C@@H](CNC(=O)C(=O)[O-])C(=O)[O-]	1529886	169244898	/nfs/dbraw/zinc/24/48/98/169244898.db2.gz	NEEQFPMRODQIKX-REOHCLBHSA-N	-2	3	176.128	-2.401	50	0	endogenous,in-man	AAAAHL
[NH3+][C@@H](CCP(=O)([O-])[O-])C(=O)[O-]	2033983	169245056	/nfs/dbraw/zinc/24/50/56/169245056.db2.gz	DDOQBQRIEWHWBT-VKHMYHEASA-N	-2	3	183.100	-1.034	50	0	in-vivo	AAAAHL
[NH3+][C@@H](CP(=O)([O-])[O-])C(=O)[O-]	3873028	169245488	/nfs/dbraw/zinc/24/54/88/169245488.db2.gz	LBTABPSJONFLPO-REOHCLBHSA-N	-2	3	169.073	-1.424	50	0	endogenous,in-man	AAAAHL
N[C@@H](CS(=O)(=O)[O-])C(=O)[O-]	4228276	169245553	/nfs/dbraw/zinc/24/55/53/169245553.db2.gz	XVOYSCVBGLVSOL-REOHCLBHSA-N	-2	3	169.158	-1.714	50	0	endogenous,in-man	AAAAHL
N[C@@H](COS(=O)(=O)[O-])C(=O)[O-]	4095907	169246112	/nfs/dbraw/zinc/24/61/12/169246112.db2.gz	LFZGUGJDVUUGLK-REOHCLBHSA-N	-2	3	185.157	-1.782	50	0	in-vivo	AAAAHL
N[C@@H](Cn1oc(=O)[n-]c1=O)C(=O)[O-]	897456	169248583	/nfs/dbraw/zinc/24/85/83/169248583.db2.gz	ASNFTDCKZKHJSW-REOHCLBHSA-N	-2	3	189.127	-2.459	50	0	biogenic,in-vivo	AAAAHL
N[C@H](C(=O)[O-])c1nnn[n-]1	4214424	169263364	/nfs/dbraw/zinc/26/33/64/169263364.db2.gz	UKBRUIZWQZHXFL-SFOWXEAESA-N	-2	3	143.106	-1.716	50	0	in-vitro	AAAAHL
N[C@H](CC(=O)NCC(=O)[O-])C(=O)[O-]	1731778	169263976	/nfs/dbraw/zinc/26/39/76/169263976.db2.gz	ZTEDWFWBGPKUOD-GSVOUGTGSA-N	-2	3	190.155	-2.011	50	0	endogenous,in-man	AAAAHL
[NH3+][C@H](CCP(=O)([O-])[O-])C(=O)[O-]	1656225	169265625	/nfs/dbraw/zinc/26/56/25/169265625.db2.gz	DDOQBQRIEWHWBT-GSVOUGTGSA-N	-2	3	183.100	-1.034	50	0	in-vivo	AAAAHL
[NH3+][C@H](CP(=O)([O-])[O-])C(=O)[O-]	3873029	169268243	/nfs/dbraw/zinc/26/82/43/169268243.db2.gz	LBTABPSJONFLPO-UWTATZPHSA-N	-2	3	169.073	-1.424	50	0	endogenous,in-man	AAAAHL
N[C@H](CS(=O)(=O)[O-])C(=O)[O-]	3861739	169268426	/nfs/dbraw/zinc/26/84/26/169268426.db2.gz	XVOYSCVBGLVSOL-UWTATZPHSA-N	-2	3	169.158	-1.714	50	0	endogenous,in-man	AAAAHL
Nc1nc2[n-]c(=O)cnc2c(=O)[n-]1	14419577	169306432	/nfs/dbraw/zinc/30/64/32/169306432.db2.gz	GLKCOBIIZKYKFN-UHFFFAOYSA-N	-2	3	179.139	-1.411	50	0	endogenous,in-man	AAAAHL
Nc1ncc(CC(=O)[O-])c(=O)[n-]1	14001667	169308379	/nfs/dbraw/zinc/30/83/79/169308379.db2.gz	NVRQNLJDHWJQLO-UHFFFAOYSA-N	-2	3	169.140	-1.021	50	0	in-vitro	AAAAHL
O=C([O-])CN1CC(=O)[N-]C1=O	4384386	169339778	/nfs/dbraw/zinc/33/97/78/169339778.db2.gz	MYXWHYDWUWIFRA-UHFFFAOYSA-N	-2	3	158.113	-1.377	50	0	in-vitro	AAAAHL
O=C([O-])CNCC(=O)[O-]	1769275	169341032	/nfs/dbraw/zinc/34/10/32/169341032.db2.gz	NBZBKCUXIYYUSX-UHFFFAOYSA-N	-2	3	133.103	-1.255	50	0	world	AAAAHL
O=C([O-])CNCP(=O)([O-])[O-]	3872713	169341289	/nfs/dbraw/zinc/34/12/89/169341289.db2.gz	XDDAORKBJWWYJS-UHFFFAOYSA-N	-3	3	169.073	-1.204	50	0	in-vivo	AAAAHL
O=C([O-])C[C@H]1NC(=O)[N-]C1=O	901817	169343503	/nfs/dbraw/zinc/34/35/03/169343503.db2.gz	DQQLZADYSWBCOX-UWTATZPHSA-N	-2	3	158.113	-1.331	50	0	in-vitro	AAAAHL
O=C([O-])Cn1cc(F)c(=O)[n-]c1=O	1229666	169344564	/nfs/dbraw/zinc/34/45/64/169344564.db2.gz	CPMUSDZOVZYEJJ-UHFFFAOYSA-N	-2	3	188.114	-1.240	50	0	in-vitro	AAAAHL
O=C([O-])[C@H]1C[C@H](C(=O)[O-])N1	2567715	169354897	/nfs/dbraw/zinc/35/48/97/169354897.db2.gz	JMVIGOFRIJJUAW-PWNYCUMCSA-N	-2	3	145.114	-1.114	50	0	in-vitro	AAAAHL
O=C([O-])c1c[nH]c(=O)[n-]c1=O	901606	169356001	/nfs/dbraw/zinc/35/60/01/169356001.db2.gz	ZXYAAVBXHKCJJB-UHFFFAOYSA-N	-2	3	156.097	-1.239	50	0	endogenous,in-vitro	AAAAHL
O=C([O-])c1cc(=O)[nH][n-]1	19702352	169369045	/nfs/dbraw/zinc/36/90/45/169369045.db2.gz	YKJJEZSCAQDLOD-UHFFFAOYSA-N	-2	3	128.087	-1.053	50	0		AAAAHL
O=C1N[C@@H]2[N-]c3nonc3[N-][C@H]2N1	3662018	169388046	/nfs/dbraw/zinc/38/80/46/169388046.db2.gz	YLXCBAFUMLKMFK-LWMBPPNESA-N	-2	3	182.143	-1.128	50	0		AAAAHL
O=C1N[C@H]2[N-]c3nonc3[N-][C@@H]2N1	3662019	169389837	/nfs/dbraw/zinc/38/98/37/169389837.db2.gz	YLXCBAFUMLKMFK-JCYAYHJZSA-N	-2	3	182.143	-1.128	50	0		AAAAHL
NCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	2169919	171004936	/nfs/dbraw/zinc/00/49/36/171004936.db2.gz	SCCPDJAQCXWPTF-GSVOUGTGSA-N	-2	3	190.155	-2.011	50	0	endogenous,in-man	AAAAHL
O=c1[nH][n-]c([O-])c2ncnc1-2	12428239	171025406	/nfs/dbraw/zinc/02/54/06/171025406.db2.gz	GOKGXTNRIXSKPF-UHFFFAOYSA-N	-2	3	152.113	-1.061	50	0	in-vitro	AAAAHL
O=c1[n-]c(=O)c2[nH]c(=O)[n-]c(=O)c2[nH]1	16971157	171031129	/nfs/dbraw/zinc/03/11/29/171031129.db2.gz	ZEKJTVBUDUYZOU-UHFFFAOYSA-N	-2	3	196.122	-1.995	50	0	in-vitro	AAAAHL
Nc1c(C(=O)[O-])[nH]c(=O)[n-]c1=O	1861052	171221401	/nfs/dbraw/zinc/22/14/01/171221401.db2.gz	HWCXJKLFOSBVLH-UHFFFAOYSA-N	-2	3	171.112	-1.656	50	0	biogenic,in-vitro	AAAAHL
O=C([O-])C[C@@H]1NC(=O)[N-]C1=O	1081234	342943497	/nfs/dbraw/zinc/94/34/97/342943497.db2.gz	DQQLZADYSWBCOX-REOHCLBHSA-N	-2	3	158.113	-1.331	50	0	in-vitro	AAAAHL
CNc1nc([O-])cc(=O)[n-]1	14983187	343040584	/nfs/dbraw/zinc/04/05/84/343040584.db2.gz	GAMHVJNEMZBELD-UHFFFAOYSA-N	-2	3	141.130	-1.392	50	0		AAAAHL
C[C@H](N)C(=O)N[C@@H](C)P(=O)([O-])[O-]	36387834	343144931	/nfs/dbraw/zinc/14/49/31/343144931.db2.gz	BHAYDBSYOBONRV-IUYQGCFVSA-N	-2	3	196.143	-1.027	50	0	in-vitro	AAAAHL
O=c1[n-]c(=O)c([S@@](=O)[O-])c[nH]1	162610122	344210860	/nfs/dbraw/zinc/21/08/60/344210860.db2.gz	PZTBFGHEMSXYHZ-UHFFFAOYSA-N	-2	3	176.153	-1.356	50	0		AAAAHL
O=Cc1c([O-])[nH]c(=O)[n-]c1=O	11804332	351361283	/nfs/dbraw/zinc/36/12/83/351361283.db2.gz	IOZLDDRCFVAFDB-UHFFFAOYSA-N	-2	3	156.097	-1.419	50	0		AAAAHL
O=c1nc2[nH]c(=O)[n-]c(=O)c2n[n-]1	12428232	351365705	/nfs/dbraw/zinc/36/57/05/351365705.db2.gz	MZWNCGFJUDIDKU-UHFFFAOYSA-N	-2	3	181.111	-2.305	50	0		AAAAHL
O=c1cc([O-])nc(CO)[n-]1	17287835	351382561	/nfs/dbraw/zinc/38/25/61/351382561.db2.gz	ODYIFWGZXQNVQI-UHFFFAOYSA-N	-2	3	142.114	-1.032	50	0	in-vitro	AAAAHL
O=C([O-])COc1nc(=O)[n-]c(=O)[n-]1	147227344	538003122	/nfs/dbraw/zinc/00/31/22/538003122.db2.gz	UMNCDHMPZYSSGV-UHFFFAOYSA-N	-3	3	187.111	-2.078	50	0		AAAAHL