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-])c1ccccc1-c1nnn[n-]1	129384	1424274666	/nfs/dbraw/zinc/27/46/66/1424274666.db2.gz	QRKJBXMXOAQYEC-UHFFFAOYSA-N	-2	1	190.162	0.565	50	0	in-vitro	ACAAML
O=C([O-])c1cccc(-c2nnn[n-]2)c1	4581542	1424394599	/nfs/dbraw/zinc/39/45/99/1424394599.db2.gz	MIERACSHCALJOM-UHFFFAOYSA-N	-2	1	190.162	0.565	50	0	in-vitro	ACAAML
CN(C)[N-]C(=S)SCC(=O)[O-]	2578625	571804558	/nfs/dbraw/zinc/80/45/58/571804558.db2.gz	RRDGFASAVALOFK-UHFFFAOYSA-N	-2	1	194.281	0.155	50	0		ACAAML
Cn1c(C(=O)[O-])n[n-]c1=S	39331475	571922290	/nfs/dbraw/zinc/92/22/90/571922290.db2.gz	OGNFNMAKJUDARY-UHFFFAOYSA-N	-2	1	159.170	0.176	50	0		ACAAML
CC(C)=C(C[P@](=O)([O-])O)C(=O)[O-]	196484618	582474946	/nfs/dbraw/zinc/47/49/46/582474946.db2.gz	PBLMAJPRJSXUNP-UHFFFAOYSA-N	-2	1	194.123	0.585	50	0		ACAAML
O=[N+]([O-])C=C([O-])[O-]	409415875	133441904	/nfs/dbraw/zinc/44/19/04/133441904.db2.gz	JYBHFYDCFKFPOC-UHFFFAOYSA-N	-2	1	105.049	0.178	50	0		ACAAML
CCC[C@@H](O)P(=O)([O-])[O-]	39243567	167050372	/nfs/dbraw/zinc/05/03/72/167050372.db2.gz	DHABJYRHJWDIDN-BYPYZUCNSA-N	-2	1	154.102	0.283	50	0		ACAAML
CCC[C@H](O)P(=O)([O-])[O-]	39243568	167084777	/nfs/dbraw/zinc/08/47/77/167084777.db2.gz	DHABJYRHJWDIDN-SCSAIBSYSA-N	-2	1	154.102	0.283	50	0		ACAAML
CCCc1nc(C(=O)[O-])c(C(=O)[O-])[nH]1	21299679	167110056	/nfs/dbraw/zinc/11/00/56/167110056.db2.gz	BGPZYJSOTDBJMV-UHFFFAOYSA-N	-2	1	198.178	0.759	50	0		ACAAML
CSc1nc(C(=O)[O-])cc(=O)[n-]1	8615454	168313551	/nfs/dbraw/zinc/31/35/51/168313551.db2.gz	DUBCMCDVRJTNQR-UHFFFAOYSA-N	-2	1	186.192	0.190	50	0	in-vitro	ACAAML
CSc1ncc(C(=O)[O-])c(=O)[n-]1	5012407	168316892	/nfs/dbraw/zinc/31/68/92/168316892.db2.gz	MOAJQWKFKCJUKP-UHFFFAOYSA-N	-2	1	186.192	0.190	50	0	in-vitro	ACAAML
Cc1[nH]c(=O)[n-]c(=S)c1C(=O)[O-]	38478065	168696649	/nfs/dbraw/zinc/69/66/49/168696649.db2.gz	GESVWGIGCZOZDZ-UHFFFAOYSA-N	-2	1	186.192	0.439	50	0		ACAAML
Nc1cc(C(=O)[O-])nc(C(=O)[O-])c1	66327981	169285243	/nfs/dbraw/zinc/28/52/43/169285243.db2.gz	IHEBMGYEECNNJH-UHFFFAOYSA-N	-2	1	182.135	0.060	50	0		ACAAML
O=C([O-])C=C1SC(=O)[N-]C1=O	8743488	169335360	/nfs/dbraw/zinc/33/53/60/169335360.db2.gz	GZMAUGAAAMRIDY-OWOJBTEDSA-N	-2	1	173.149	0.778	50	0		ACAAML
O=C([O-])CCC[P@@](=O)([O-])O	2390189	169337297	/nfs/dbraw/zinc/33/72/97/169337297.db2.gz	UYRFPODVSLYSCO-UHFFFAOYSA-N	-2	1	168.085	0.029	50	0	in-vitro	ACAAML
O=C([O-])CCC[N-]C(=O)C(F)(F)F	1732852	169337504	/nfs/dbraw/zinc/33/75/04/169337504.db2.gz	KTYYDHOWWCVUQJ-UHFFFAOYSA-N	-2	1	199.128	0.530	50	0		ACAAML
O=C([O-])CCCCC[P@@](=O)([O-])O	13525538	169337666	/nfs/dbraw/zinc/33/76/66/169337666.db2.gz	SYFTUNQVCGSBOV-UHFFFAOYSA-N	-2	1	196.139	0.809	50	0		ACAAML
O=C([O-])CCc1n[n-]c(=S)[nH]1	5454323	169340720	/nfs/dbraw/zinc/34/07/20/169340720.db2.gz	AYGIKKUNSIUPMN-UHFFFAOYSA-N	-2	1	173.197	0.484	50	0		ACAAML
O=C([O-])Cn1cn[n-]c1=S	32099937	169345318	/nfs/dbraw/zinc/34/53/18/169345318.db2.gz	GNVKJHXSZWAYFR-UHFFFAOYSA-N	-2	1	159.170	0.025	50	0	in-vitro	ACAAML
O=C([O-])Cn1[n-]c2ccccc2c1=O	100153690	169345321	/nfs/dbraw/zinc/34/53/21/169345321.db2.gz	KMEBPFQYIKJQIG-UHFFFAOYSA-N	-2	1	192.174	0.414	50	0	in-vitro	ACAAML
O=C([O-])[C@@H]1CSC(=S)[N-]1	5157188	169349054	/nfs/dbraw/zinc/34/90/54/169349054.db2.gz	SQUOCHQOQMZGQP-REOHCLBHSA-N	-2	1	163.223	0.061	50	0	endogenous,in-man	ACAAML
O=C([O-])[C@H]1CSC(=S)[N-]1	5134857	169354094	/nfs/dbraw/zinc/35/40/94/169354094.db2.gz	SQUOCHQOQMZGQP-UWTATZPHSA-N	-2	1	163.223	0.061	50	0	endogenous,in-man	ACAAML
O=c1oc2cc([O-])ccc2c([O-])c1F	1748643	169392699	/nfs/dbraw/zinc/39/26/99/169392699.db2.gz	KJRLNTDNSNXZGM-SSDOTTSWSA-N	-2	1	196.133	0.832	50	0		ACAAML
O=c1oc2cc([O-])ccc2c([O-])c1F	1748641	169392859	/nfs/dbraw/zinc/39/28/59/169392859.db2.gz	KJRLNTDNSNXZGM-ZETCQYMHSA-N	-2	1	196.133	0.832	50	0		ACAAML
CCSC(=S)[N-]CC(=O)[O-]	2160177	171004946	/nfs/dbraw/zinc/00/49/46/171004946.db2.gz	OEVJJBPEVKMYFQ-UHFFFAOYSA-N	-2	1	179.266	0.699	50	0		ACAAML
O=P1([O-])CCC[P@](=O)([O-])C1	3165043	171009273	/nfs/dbraw/zinc/00/92/73/171009273.db2.gz	MFWZNLBMGFWZQY-UHFFFAOYSA-N	-2	1	184.068	0.888	50	0		ACAAML
O=C([O-])C[P@](=O)([O-])C(=O)[O-]	4091440	171011386	/nfs/dbraw/zinc/01/13/86/171011386.db2.gz	MNQQKOLUVPQJGA-UHFFFAOYSA-N	-3	1	168.041	0.019	50	0		ACAAML
O=c1cn[n-]c([O-])c1Cl	17062760	171031520	/nfs/dbraw/zinc/03/15/20/171031520.db2.gz	IGMBVYZMSAQEDJ-UHFFFAOYSA-N	-2	1	146.533	0.129	50	0		ACAAML
O=C([O-])C(=O)c1ccc([O-])cc1	1529704	171187968	/nfs/dbraw/zinc/18/79/68/171187968.db2.gz	KXFJZKUFXHWWAJ-UHFFFAOYSA-N	-2	1	166.132	0.660	50	0	in-vitro	ACAAML
CC[C@H](C(=O)[O-])[P@](=O)([O-])O	2390191	342972274	/nfs/dbraw/zinc/97/22/74/342972274.db2.gz	PWSXRGRLZKVHLW-GSVOUGTGSA-N	-2	1	168.085	0.027	50	0		ACAAML
Cc1nc(C(=O)[O-])c(C(=O)[O-])[nH]1	15886568	343043265	/nfs/dbraw/zinc/04/32/65/343043265.db2.gz	DCYCQZSHGUXYGP-UHFFFAOYSA-N	-2	1	170.124	0.115	50	0	in-vitro	ACAAML
C[P@](=O)([O-])CCC(=O)[O-]	20123861	343067614	/nfs/dbraw/zinc/06/76/14/343067614.db2.gz	QXFUBAAEKCHBQY-UHFFFAOYSA-N	-2	1	152.086	0.361	50	0	in-vitro	ACAAML
Cc1c(C(=O)[O-])cnc2cc(=O)[n-]n12	20342916	343071905	/nfs/dbraw/zinc/07/19/05/343071905.db2.gz	JCGSRFSMSJIMCI-UHFFFAOYSA-N	-2	1	193.162	0.442	50	0	in-vitro	ACAAML
Cc1n[n-]c(=S)n1CC(=O)[O-]	32099938	343097646	/nfs/dbraw/zinc/09/76/46/343097646.db2.gz	QSHGLOUULYCYOW-UHFFFAOYSA-N	-2	1	173.197	0.334	50	0	in-vitro	ACAAML
CCc1nc(C(=O)[O-])c(C(=O)[O-])[nH]1	38550857	343189475	/nfs/dbraw/zinc/18/94/75/343189475.db2.gz	UABYSXCDWOEBRI-UHFFFAOYSA-N	-2	1	184.151	0.369	50	0		ACAAML
CC(C)c1nc(C(=O)[O-])c(C(=O)[O-])[nH]1	71774011	343558003	/nfs/dbraw/zinc/55/80/03/343558003.db2.gz	YCSKGHLYJDXIQO-UHFFFAOYSA-N	-2	1	198.178	0.930	50	0		ACAAML
O=P([O-])([O-])[C@H](O)c1ccccc1	1693057	351294670	/nfs/dbraw/zinc/29/46/70/351294670.db2.gz	YLVXPXINUWURSG-ZETCQYMHSA-N	-2	1	188.119	0.855	50	0		ACAAML
CCO[P@](=O)([O-])C(=O)[O-]	3653723	351319079	/nfs/dbraw/zinc/31/90/79/351319079.db2.gz	BKWIXPAEQDWSDE-UHFFFAOYSA-N	-2	1	154.058	0.886	50	0		ACAAML
O=P([O-])([O-])[C@@H](O)c1ccccc1	4583020	351331237	/nfs/dbraw/zinc/33/12/37/351331237.db2.gz	YLVXPXINUWURSG-SSDOTTSWSA-N	-2	1	188.119	0.855	50	0		ACAAML
O=c1[n-]cnc([O-])c1Br	15021880	351377586	/nfs/dbraw/zinc/37/75/86/351377586.db2.gz	XVXHFPZMRQXGBM-UHFFFAOYSA-N	-2	1	190.984	0.238	50	0	in-vitro	ACAAML
O=c1[n-]cnc([O-])c1Cl	16886470	351380319	/nfs/dbraw/zinc/38/03/19/351380319.db2.gz	VZKFMOMJNOUARI-UHFFFAOYSA-N	-2	1	146.533	0.129	50	0		ACAAML
CC[C@@H](C(=O)[O-])[P@](=O)([O-])O	29786743	351422278	/nfs/dbraw/zinc/42/22/78/351422278.db2.gz	PWSXRGRLZKVHLW-VKHMYHEASA-N	-2	1	168.085	0.027	50	0		ACAAML
Nc1cc(C(=O)[O-])c(F)c([O-])c1F	219363569	631015622	/nfs/dbraw/zinc/01/56/22/631015622.db2.gz	RQIRQOCTOBXYQC-UHFFFAOYSA-N	-2	1	189.117	0.951	50	0		ACAAML
O=C([O-])c1nc2[n-]cnc(Cl)c-2n1	84252481	526408894	/nfs/dbraw/zinc/40/88/94/526408894.db2.gz	DNCAWBLRBIPPFI-UHFFFAOYSA-N	-2	1	198.569	0.705	50	0		ACAAML