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)Cc1nc(C(=O)[O-])cc(=O)[n-]1	71478839	537866731	/nfs/dbraw/zinc/86/67/31/537866731.db2.gz	MCXKGQWZBJKAHB-UHFFFAOYSA-N	-2	3	196.206	0.667	20	0		ACADHL
C[C@@H]1C[C@@H]1c1ncc(C(=O)[O-])c(=O)[n-]1	83809909	537902184	/nfs/dbraw/zinc/90/21/84/537902184.db2.gz	HQCSVOLLAPUTQT-UHNVWZDZSA-N	-2	3	194.190	0.592	20	0		ACADHL
C[C@H]1C[C@@H]1c1ncc(C(=O)[O-])c(=O)[n-]1	83809910	537902623	/nfs/dbraw/zinc/90/26/23/537902623.db2.gz	HQCSVOLLAPUTQT-WHFBIAKZSA-N	-2	3	194.190	0.592	20	0		ACADHL
C[C@@H]1C[C@H]1c1ncc(C(=O)[O-])c(=O)[n-]1	83809911	537904089	/nfs/dbraw/zinc/90/40/89/537904089.db2.gz	HQCSVOLLAPUTQT-RFZPGFLSSA-N	-2	3	194.190	0.592	20	0		ACADHL
C[C@H]1C[C@H]1c1ncc(C(=O)[O-])c(=O)[n-]1	83809912	537904241	/nfs/dbraw/zinc/90/42/41/537904241.db2.gz	HQCSVOLLAPUTQT-CRCLSJGQSA-N	-2	3	194.190	0.592	20	0		ACADHL
CCCN(CC(=O)[O-])[C@@H](C)C(=O)[O-]	379618670	538423414	/nfs/dbraw/zinc/42/34/14/538423414.db2.gz	BXDJNIYSQBQFFF-LURJTMIESA-N	-2	3	189.211	0.256	20	0		ACADHL
CCCN(CC(=O)[O-])[C@H](C)C(=O)[O-]	379618671	538423885	/nfs/dbraw/zinc/42/38/85/538423885.db2.gz	BXDJNIYSQBQFFF-ZCFIWIBFSA-N	-2	3	189.211	0.256	20	0		ACADHL
CC(C)CO[N-]C(=O)CCC(=O)[O-]	134227088	949330501	/nfs/dbraw/zinc/33/05/01/949330501.db2.gz	ZNWXUZGKWLKIHK-UHFFFAOYSA-N	-2	3	189.211	0.555	20	0		ACADHL
CC(C)(C)O[N-]C(=O)CCC(=O)[O-]	134474482	949331125	/nfs/dbraw/zinc/33/11/25/949331125.db2.gz	HOVBZVJEFPTDMK-UHFFFAOYSA-N	-2	3	189.211	0.698	20	0		ACADHL
Cc1nc(NCCC(=O)[O-])cc(=O)[n-]1	165604812	949432635	/nfs/dbraw/zinc/43/26/35/949432635.db2.gz	UJLJSCIQWVJGID-UHFFFAOYSA-N	-2	3	197.194	0.377	20	0		ACADHL
Cc1nc(N(C)CC(=O)[O-])cc(=O)[n-]1	165603803	949432935	/nfs/dbraw/zinc/43/29/35/949432935.db2.gz	JZMIJFWVNBGVJE-UHFFFAOYSA-N	-2	3	197.194	0.011	20	0		ACADHL
CC[C@H](C)N(CC(=O)[O-])CC(=O)[O-]	58520782	957558831	/nfs/dbraw/zinc/55/88/31/957558831.db2.gz	ZQQNAIDTHJXZPF-LURJTMIESA-N	-2	3	189.211	0.256	20	0		ACADHL
CCO[N-]C(=O)C[C@@H](C)CC(=O)[O-]	83099245	572195330	/nfs/dbraw/zinc/19/53/30/572195330.db2.gz	XWEQOEWHEGYUGF-ZCFIWIBFSA-N	-2	3	189.211	0.555	20	0		ACADHL
Cc1cc(=O)[n-]c(N(C)CC(=O)[O-])n1	1594327230	958184871	/nfs/dbraw/zinc/18/48/71/958184871.db2.gz	SQBCFUVVHYTGAZ-UHFFFAOYSA-N	-2	3	197.194	0.011	20	0		ACADHL
Cc1n[n-]cc1C(=O)O[C@H](C)C(=O)[O-]	1594253944	959640157	/nfs/dbraw/zinc/64/01/57/959640157.db2.gz	POUBPDXWYLCFIM-RXMQYKEDSA-N	-2	3	198.178	0.348	20	0		ACADHL
CCC[C@@H](N[C@H](C)C(=O)[O-])C(=O)[O-]	3869558	560190484	/nfs/dbraw/zinc/19/04/84/560190484.db2.gz	AMDDRMIFTJHJGD-PHDIDXHHSA-N	-2	3	189.211	0.302	20	0	in-vitro	ACADHL
CCC[C@@H](N[C@@H](C)C(=O)[O-])C(=O)[O-]	3869557	560190521	/nfs/dbraw/zinc/19/05/21/560190521.db2.gz	AMDDRMIFTJHJGD-NTSWFWBYSA-N	-2	3	189.211	0.302	20	0	in-vitro	ACADHL
O=C([O-])CCC(=O)[N-]OCC(F)F	1611416477	971037729	/nfs/dbraw/zinc/03/77/29/971037729.db2.gz	INBQBTSBTGOTEH-UHFFFAOYSA-N	-2	3	197.137	0.164	20	0		ACADHL
CO[N-]C(=O)C(=O)c1ccc([O-])cc1	1322543037	1170216754	/nfs/dbraw/zinc/21/67/54/1170216754.db2.gz	PTQVSKQAKKYCHL-UHFFFAOYSA-N	-2	3	195.174	0.253	20	0		ACADHL
O=C([O-])CC(=O)Nc1ncccc1[O-]	1601888499	1170779621	/nfs/dbraw/zinc/77/96/21/1170779621.db2.gz	BMUZOAIXHDTRJQ-UHFFFAOYSA-N	-2	3	196.162	0.200	20	0		ACADHL
O=C([O-])CCCO[N-]C(=O)CCF	1601995630	1170779752	/nfs/dbraw/zinc/77/97/52/1170779752.db2.gz	RPIAHEBHFIICQH-UHFFFAOYSA-N	-2	3	193.174	0.259	20	0		ACADHL
COc1cc(C(=O)C(=O)[O-])ccc1[O-]	5999081	571856744	/nfs/dbraw/zinc/85/67/44/571856744.db2.gz	HQAYTVADCVBACX-UHFFFAOYSA-N	-2	3	196.158	0.668	20	0		ACADHL
CCO[N-]C(=O)C[C@H](C)CC(=O)[O-]	83099246	572193882	/nfs/dbraw/zinc/19/38/82/572193882.db2.gz	XWEQOEWHEGYUGF-LURJTMIESA-N	-2	3	189.211	0.555	20	0		ACADHL
CCO[N-]C(=O)CCCC(=O)[O-]	83099233	572195538	/nfs/dbraw/zinc/19/55/38/572195538.db2.gz	VSCZWQKMGGWUEB-UHFFFAOYSA-N	-2	3	175.184	0.309	20	0		ACADHL
CCO[N-]C(=O)CCCCC(=O)[O-]	83099244	572195705	/nfs/dbraw/zinc/19/57/05/572195705.db2.gz	ILRUWFHVSOGQDA-UHFFFAOYSA-N	-2	3	189.211	0.699	20	0		ACADHL
O=C([O-])COC(=O)c1ccc([O-])cc1	114672443	572580465	/nfs/dbraw/zinc/58/04/65/572580465.db2.gz	YNUBJERORXITEM-UHFFFAOYSA-N	-2	3	196.158	0.634	20	0		ACADHL
O=C([N-][C@H](C(=O)[O-])C1CC1)C(F)F	236435855	572716363	/nfs/dbraw/zinc/71/63/63/572716363.db2.gz	GEDHWEUDHXKBSC-BYPYZUCNSA-N	-2	3	193.149	0.231	20	0		ACADHL
O=C([N-][C@@H](C(=O)[O-])C1CC1)C(F)F	236440706	572725508	/nfs/dbraw/zinc/72/55/08/572725508.db2.gz	GEDHWEUDHXKBSC-SCSAIBSYSA-N	-2	3	193.149	0.231	20	0		ACADHL
O=C([O-])CN(CC(=O)[O-])C1CCC1	83409626	486835015	/nfs/dbraw/zinc/83/50/15/486835015.db2.gz	OCWAJULVNRTGLK-UHFFFAOYSA-N	-2	3	187.195	0.010	20	0		ACADHL
O=C([O-])c1cc(=O)[n-]c(CC2CC2)n1	306186134	582476379	/nfs/dbraw/zinc/47/63/79/582476379.db2.gz	ALRCEJIABYUBBF-UHFFFAOYSA-N	-2	3	194.190	0.833	20	0		ACADHL
CO[N-]C(=O)CCCN(C)C(=O)[O-]	737838782	582715283	/nfs/dbraw/zinc/71/52/83/582715283.db2.gz	BVLDSFWMAXXHDV-UHFFFAOYSA-N	-2	3	190.199	0.054	20	0		ACADHL
CC(=O)[N-]OCc1occc1C(=O)[O-]	825878761	583050059	/nfs/dbraw/zinc/05/00/59/583050059.db2.gz	BCDJMQNUHVFUFP-UHFFFAOYSA-N	-2	3	199.162	0.546	20	0		ACADHL
CC(=O)[N-]OCc1ccc(C(=O)[O-])o1	825879658	583049876	/nfs/dbraw/zinc/04/98/76/583049876.db2.gz	ZFIIFVPVNJRVJL-UHFFFAOYSA-N	-2	3	199.162	0.546	20	0		ACADHL
CC(=O)[N-]OCc1cc(C(=O)[O-])co1	825878843	583050106	/nfs/dbraw/zinc/05/01/06/583050106.db2.gz	FCTBXFXZMRXRLM-UHFFFAOYSA-N	-2	3	199.162	0.546	20	0		ACADHL
CC(C)C(=O)[N-]OCCCC(=O)[O-]	1590939191	990972137	/nfs/dbraw/zinc/97/21/37/990972137.db2.gz	PISZRFJMAMEPOJ-UHFFFAOYSA-N	-2	3	189.211	0.555	20	0		ACADHL
CC(C)O[N-]C(=O)c1cc(=O)[n-]cn1	861879969	583295907	/nfs/dbraw/zinc/29/59/07/583295907.db2.gz	WADSSJVIEJSXFT-UHFFFAOYSA-N	-2	3	197.194	0.252	20	0		ACADHL
CCCO[N-]C(=O)c1cc(=O)[n-]cn1	862103441	583297010	/nfs/dbraw/zinc/29/70/10/583297010.db2.gz	JLJNCKRNDUIPQA-UHFFFAOYSA-N	-2	3	197.194	0.254	20	0		ACADHL
CC(C)O[N-]C(=O)CCCC(=O)[O-]	379168241	697799017	/nfs/dbraw/zinc/79/90/17/697799017.db2.gz	OFSDOMRSHJPKRC-UHFFFAOYSA-N	-2	3	189.211	0.698	20	0		ACADHL
CCO[N-]C(=O)CCCNC(=O)[O-]	737178070	599751819	/nfs/dbraw/zinc/75/18/19/599751819.db2.gz	NPDSLSHYOHURPP-UHFFFAOYSA-N	-2	3	190.199	0.102	20	0		ACADHL
CC(=O)c1[n-]c(=O)ncc1C(=O)[O-]	98181190	166332355	/nfs/dbraw/zinc/33/23/55/166332355.db2.gz	NZXUATGLONEZFN-UHFFFAOYSA-N	-2	3	182.135	0.083	20	0		ACADHL
CCCc1c([O-])nc(N)[n-]c1=O	12653890	167098640	/nfs/dbraw/zinc/09/86/40/167098640.db2.gz	OSZZOQSBNXQWBG-UHFFFAOYSA-N	-2	3	169.184	0.010	20	0		ACADHL
CC[C@@H](C)N(CC(=O)[O-])CC(=O)[O-]	58520780	167462612	/nfs/dbraw/zinc/46/26/12/167462612.db2.gz	ZQQNAIDTHJXZPF-ZCFIWIBFSA-N	-2	3	189.211	0.256	20	0		ACADHL
Nc1cc([O-])c(F)c(C(=O)[O-])c1	98179753	169287157	/nfs/dbraw/zinc/28/71/57/169287157.db2.gz	MTWVJKPFMPPDPV-UHFFFAOYSA-N	-2	3	171.127	0.812	20	0	in-vitro	ACADHL
Nc1[n-]cnc2nc(C(=O)[O-])cc1-2	91302194	169309566	/nfs/dbraw/zinc/30/95/66/169309566.db2.gz	GGQHIBNHLHZIJW-UHFFFAOYSA-N	-2	3	178.151	0.238	20	0		ACADHL
O=C([O-])CN1CCCC[C@@H]1C(=O)[O-]	62454073	169339775	/nfs/dbraw/zinc/33/97/75/169339775.db2.gz	QRVGHGBIENOHET-ZCFIWIBFSA-N	-2	3	187.195	0.010	20	0		ACADHL
O=C([O-])c1cnn2ccc([O-])cc12	82398025	169360392	/nfs/dbraw/zinc/36/03/92/169360392.db2.gz	LYNVGNSDMJFBMB-UHFFFAOYSA-N	-2	3	178.147	0.738	20	0		ACADHL
[O-]c1cccc2occ([O-])c12	36520054	169379181	/nfs/dbraw/zinc/37/91/81/169379181.db2.gz	ILIRETRCSDBASX-UHFFFAOYSA-N	-2	3	150.133	0.967	20	0		ACADHL
O=C1[N-]c2cc(C(=O)[O-])ccc2C1=O	13508079	169389729	/nfs/dbraw/zinc/38/97/29/169389729.db2.gz	RUMQRGWLWISNDH-UHFFFAOYSA-N	-2	3	191.142	0.520	20	0	in-vitro	ACADHL
Cc1cc([O-])ccc1S(=O)(=O)[O-]	5765197	343007981	/nfs/dbraw/zinc/00/79/81/343007981.db2.gz	PYPXOMYXFFYJIF-UHFFFAOYSA-N	-2	3	188.204	0.947	20	0		ACADHL
O=C([O-])c1cnc(NC2CC2)[n-]c1=O	70597376	343500694	/nfs/dbraw/zinc/50/06/94/343500694.db2.gz	NREUHYVIWCKTHT-UHFFFAOYSA-N	-2	3	195.178	0.042	20	0		ACADHL
CC[C@H](C)c1nc(C(=O)[O-])cc(=O)[n-]1	71478845	343553484	/nfs/dbraw/zinc/55/34/84/343553484.db2.gz	GKPYJXFEZRIUOD-YFKPBYRVSA-N	-2	3	196.206	0.982	20	0		ACADHL
CC[C@@H](C)c1ncc(C(=O)[O-])c(=O)[n-]1	82562750	343606379	/nfs/dbraw/zinc/60/63/79/343606379.db2.gz	KMEVBJHTDCEZAU-RXMQYKEDSA-N	-2	3	196.206	0.982	20	0		ACADHL
CC[C@H](C)c1ncc(C(=O)[O-])c(=O)[n-]1	82562751	343606445	/nfs/dbraw/zinc/60/64/45/343606445.db2.gz	KMEVBJHTDCEZAU-YFKPBYRVSA-N	-2	3	196.206	0.982	20	0		ACADHL
[O-]C([O-])=C(O)c1ccc(F)cc1F	95092851	343680803	/nfs/dbraw/zinc/68/08/03/343680803.db2.gz	PEEFAATXGFJDQJ-UHFFFAOYSA-N	-2	3	188.129	0.458	20	0		ACADHL
O=c1cccc2cn[n-]c([O-])c1-2	201608359	344365548	/nfs/dbraw/zinc/36/55/48/344365548.db2.gz	NYQISUFSMLBUFT-UHFFFAOYSA-N	-2	3	162.148	0.629	20	0		ACADHL
CC(C)([N-]C(=O)C(F)F)C(=O)[O-]	232530427	344680843	/nfs/dbraw/zinc/68/08/43/344680843.db2.gz	SPNAHBHPCILWSW-UHFFFAOYSA-N	-2	3	181.138	0.231	20	0		ACADHL
O=C([O-])c1ccnc(-c2cn[n-]c2)n1	306155757	345046564	/nfs/dbraw/zinc/04/65/64/345046564.db2.gz	BZWOXBLXZQZWDY-UHFFFAOYSA-N	-2	3	190.162	0.565	20	0		ACADHL
CC1(c2nc(C(=O)[O-])cc(=O)[n-]2)CC1	306404948	345265184	/nfs/dbraw/zinc/26/51/84/345265184.db2.gz	BCGUBFMYYDUCAA-UHFFFAOYSA-N	-2	3	194.190	0.932	20	0		ACADHL
CC[C@@H](C)c1nc(C(=O)[O-])cc(=O)[n-]1	71478842	351610895	/nfs/dbraw/zinc/61/08/95/351610895.db2.gz	GKPYJXFEZRIUOD-RXMQYKEDSA-N	-2	3	196.206	0.982	20	0		ACADHL
O=c1cc([O-])nc(-c2cccnc2)[n-]1	82473621	351638536	/nfs/dbraw/zinc/63/85/36/351638536.db2.gz	LJZBLOVXKNOQDF-UHFFFAOYSA-N	-2	3	189.174	0.538	20	0		ACADHL
COc1ccc2cn[n-]c([O-])c-2c1=O	238377187	351820971	/nfs/dbraw/zinc/82/09/71/351820971.db2.gz	YMYFGUWFVIREHJ-UHFFFAOYSA-N	-2	3	192.174	0.637	20	0		ACADHL
O=C([O-])c1cnc(CC2CC2)[n-]c1=O	87583362	371653488	/nfs/dbraw/zinc/65/34/88/371653488.db2.gz	YOUVZWSPYMBCRJ-UHFFFAOYSA-N	-2	3	194.190	0.421	20	0		ACADHL
O=C([O-])COC(=O)c1cncc([O-])c1	739819265	600178677	/nfs/dbraw/zinc/17/86/77/600178677.db2.gz	LZLZMHJSFCWGSJ-UHFFFAOYSA-N	-2	3	197.146	0.029	20	0		ACADHL
CCO[N-]C(=O)[C@@H](C)CC(=O)[O-]	830022448	602085062	/nfs/dbraw/zinc/08/50/62/602085062.db2.gz	ULSUOGVOGYYUIZ-YFKPBYRVSA-N	-2	3	175.184	0.165	20	0		ACADHL
CCO[N-]C(=O)[C@H](C)CC(=O)[O-]	830022445	602085102	/nfs/dbraw/zinc/08/51/02/602085102.db2.gz	ULSUOGVOGYYUIZ-RXMQYKEDSA-N	-2	3	175.184	0.165	20	0		ACADHL
CCNc1ncc(CC(=O)[O-])c(=O)[n-]1	536954869	410050965	/nfs/dbraw/zinc/05/09/65/410050965.db2.gz	QRBBZVFJHZSVOX-UHFFFAOYSA-N	-2	3	197.194	0.241	20	0		ACADHL
O=c1cc([O-])nc(NC2CC2)[n-]1	82720526	573166621	/nfs/dbraw/zinc/16/66/21/573166621.db2.gz	SMHUPSKOVFQOTG-UHFFFAOYSA-N	-2	3	167.168	0.050	20	0		ACADHL
CCON=C([O-])N=c1cn[n-]s1	306599487	630126653	/nfs/dbraw/zinc/12/66/53/630126653.db2.gz	HOCFWGDTOGKMJG-UHFFFAOYSA-N	-2	3	188.212	0.611	20	0		ACADHL
CC1(c2ncc(C(=O)[O-])c(=O)[n-]2)CC1	87553608	630757120	/nfs/dbraw/zinc/75/71/20/630757120.db2.gz	PCQTWGUDTFFECF-UHFFFAOYSA-N	-2	3	194.190	0.520	20	0		ACADHL
CCO[N-]C(=O)C12CC(C(=O)[O-])(C1)C2	911802159	630809269	/nfs/dbraw/zinc/80/92/69/630809269.db2.gz	ZFYGQRCKRJQZCI-UHFFFAOYSA-N	-2	3	199.206	0.309	20	0		ACADHL
CC(F)(F)C(=O)[N-][C@H](CF)C(=O)[O-]	1609753388	1224498617	/nfs/dbraw/zinc/49/86/17/1224498617.db2.gz	JTNCNAZDNBQMNU-GSVOUGTGSA-N	-2	3	199.128	0.181	20	0		ACADHL
CC(F)(F)C(=O)[N-][C@@H](CF)C(=O)[O-]	1609753399	1224498805	/nfs/dbraw/zinc/49/88/05/1224498805.db2.gz	JTNCNAZDNBQMNU-VKHMYHEASA-N	-2	3	199.128	0.181	20	0		ACADHL