smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCC(C)(C(=O)[O-])C(=O)[O-]	39222119	537837287	/nfs/dbraw/zinc/83/72/87/537837287.db2.gz	HTEAPXDQVCMMEB-UHFFFAOYSA-N	-2	0	160.169	0.962	20	0		ACADRL
CCCC[C@](O)(CC(=O)[O-])C(=O)[O-]	81971335	537877948	/nfs/dbraw/zinc/87/79/48/537877948.db2.gz	RXQUGHNFRHZSBI-QMMMGPOBSA-N	-2	0	190.195	0.467	20	0		ACADRL
CCCC[C@@](O)(CC(=O)[O-])C(=O)[O-]	81971333	537879099	/nfs/dbraw/zinc/87/90/99/537879099.db2.gz	RXQUGHNFRHZSBI-MRVPVSSYSA-N	-2	0	190.195	0.467	20	0		ACADRL
O=C([O-])C(=O)[N-]OC1CCCCC1	1594831259	953964754	/nfs/dbraw/zinc/96/47/54/953964754.db2.gz	MHPPPUOADDQULQ-UHFFFAOYSA-N	-2	0	187.195	0.452	20	0		ACADRL
CC(C)CO[N-]C(=O)[C@@H](C)C(=O)[O-]	1588875343	962109899	/nfs/dbraw/zinc/10/98/99/962109899.db2.gz	AUZPMACJWOGSRF-ZCFIWIBFSA-N	-2	0	189.211	0.411	20	0		ACADRL
CC(C)CO[N-]C(=O)[C@H](C)C(=O)[O-]	1588875342	962110128	/nfs/dbraw/zinc/11/01/28/962110128.db2.gz	AUZPMACJWOGSRF-LURJTMIESA-N	-2	0	189.211	0.411	20	0		ACADRL
CC(C)O[N-]C(=O)[C@@H](C)C(=O)[O-]	1588935222	962489126	/nfs/dbraw/zinc/48/91/26/962489126.db2.gz	PJNTVQOLCCLWNQ-RXMQYKEDSA-N	-2	0	175.184	0.163	20	0		ACADRL
CC(C)O[N-]C(=O)[C@H](C)C(=O)[O-]	1588935223	962489674	/nfs/dbraw/zinc/48/96/74/962489674.db2.gz	PJNTVQOLCCLWNQ-YFKPBYRVSA-N	-2	0	175.184	0.163	20	0		ACADRL
O=C([O-])C(=O)[N-]OCc1ccccc1	167793324	967676693	/nfs/dbraw/zinc/67/66/93/967676693.db2.gz	KLZLZFGTHOXZHP-UHFFFAOYSA-N	-2	0	195.174	0.319	20	0		ACADRL
C[C@H](C(=O)[O-])C(=O)[N-]OCC1CC1	1609700965	970467105	/nfs/dbraw/zinc/46/71/05/970467105.db2.gz	JNLBXOBDEJHVBS-YFKPBYRVSA-N	-2	0	187.195	0.165	20	0		ACADRL
C[C@@H](C(=O)[O-])C(=O)[N-]OCC1CC1	1609700964	970467475	/nfs/dbraw/zinc/46/74/75/970467475.db2.gz	JNLBXOBDEJHVBS-RXMQYKEDSA-N	-2	0	187.195	0.165	20	0		ACADRL
C[C@@H](C(=O)[O-])C(=O)[N-]OCC(F)F	1609701151	970470887	/nfs/dbraw/zinc/47/08/87/970470887.db2.gz	RJYOWJQWORCVAC-GSVOUGTGSA-N	-2	0	197.137	0.020	20	0		ACADRL
C[C@H](C(=O)[O-])C(=O)[N-]OCC(F)F	1609701152	970471067	/nfs/dbraw/zinc/47/10/67/970471067.db2.gz	RJYOWJQWORCVAC-VKHMYHEASA-N	-2	0	197.137	0.020	20	0		ACADRL
Cc1[n-]n(C2CC2)c(=O)c1CC(=O)[O-]	686526237	976112922	/nfs/dbraw/zinc/11/29/22/976112922.db2.gz	SZTJAMYXMXLDQS-SSDOTTSWSA-N	-2	0	196.206	0.458	20	0		ACADRL
Cc1[n-]n(C2CC2)c(=O)c1CC(=O)[O-]	686526241	976113474	/nfs/dbraw/zinc/11/34/74/976113474.db2.gz	SZTJAMYXMXLDQS-ZETCQYMHSA-N	-2	0	196.206	0.458	20	0		ACADRL
O=C([O-])Cc1c[n-]n(C2CCC2)c1=O	1601939605	1170779339	/nfs/dbraw/zinc/77/93/39/1170779339.db2.gz	DXPJFRSNPRKABC-ZCFIWIBFSA-N	-2	0	196.206	0.458	20	0		ACADRL
O=C([O-])Cc1c[n-]n(C2CCC2)c1=O	1601939604	1170779500	/nfs/dbraw/zinc/77/95/00/1170779500.db2.gz	DXPJFRSNPRKABC-LURJTMIESA-N	-2	0	196.206	0.458	20	0		ACADRL
O=C([O-])Cc1c[n-]n(CC2CC2)c1=O	1608690564	1170801460	/nfs/dbraw/zinc/80/14/60/1170801460.db2.gz	RNHUARCUVBYXNG-SSDOTTSWSA-N	-2	0	196.206	0.315	20	0		ACADRL
O=C([O-])Cc1c[n-]n(CC2CC2)c1=O	1608690565	1170802259	/nfs/dbraw/zinc/80/22/59/1170802259.db2.gz	RNHUARCUVBYXNG-ZETCQYMHSA-N	-2	0	196.206	0.315	20	0		ACADRL
CCCn1[n-]cc(CC(=O)[O-])c1=O	702806423	977125956	/nfs/dbraw/zinc/12/59/56/977125956.db2.gz	VMWLJZDZQQACMC-ZCFIWIBFSA-N	-2	0	184.195	0.315	20	0		ACADRL
CCCn1[n-]cc(CC(=O)[O-])c1=O	702806419	977126088	/nfs/dbraw/zinc/12/60/88/977126088.db2.gz	VMWLJZDZQQACMC-LURJTMIESA-N	-2	0	184.195	0.315	20	0		ACADRL
CC[C@@H]([N-]C(=O)C(F)(F)F)C(=O)[O-]	37990967	571822024	/nfs/dbraw/zinc/82/20/24/571822024.db2.gz	PEHBBHOVUUQKHN-GSVOUGTGSA-N	-2	0	199.128	0.528	20	0		ACADRL
CC[C@H]([N-]C(=O)C(F)(F)F)C(=O)[O-]	37990966	571822064	/nfs/dbraw/zinc/82/20/64/571822064.db2.gz	PEHBBHOVUUQKHN-VKHMYHEASA-N	-2	0	199.128	0.528	20	0		ACADRL
C[C@H](CC(=O)[O-])[N-]C(=O)C(F)(F)F	34174006	572061388	/nfs/dbraw/zinc/06/13/88/572061388.db2.gz	DDHIOCFVXDQWEA-GSVOUGTGSA-N	-2	0	199.128	0.528	20	0		ACADRL
O=C([O-])COc1ncccc1C(=O)[O-]	259432285	573384889	/nfs/dbraw/zinc/38/48/89/573384889.db2.gz	KMAWUMPPPJHJEV-UHFFFAOYSA-N	-2	0	197.146	0.243	20	0		ACADRL
O=C([O-])Cc1c(O)cccc1C(=O)[O-]	80169788	573881637	/nfs/dbraw/zinc/88/16/37/573881637.db2.gz	VKHKWFVJVLTRTE-UHFFFAOYSA-N	-2	0	196.158	0.718	20	0		ACADRL
CC(C(=O)[O-])(C(=O)[O-])C1CC1	238199447	573931402	/nfs/dbraw/zinc/93/14/02/573931402.db2.gz	HERJFAQWWYEKBB-UHFFFAOYSA-N	-2	0	158.153	0.572	20	0		ACADRL
CC(C)C[C@H](NC(=O)[O-])C(=O)[O-]	142013252	582524205	/nfs/dbraw/zinc/52/42/05/582524205.db2.gz	WVISONSNWGLKSK-YFKPBYRVSA-N	-2	0	175.184	0.753	20	0		ACADRL
CC(C)[C@H](NC(=O)[O-])C(=O)[O-]	142012189	582524244	/nfs/dbraw/zinc/52/42/44/582524244.db2.gz	ULXFXLKKVOKWOZ-BYPYZUCNSA-N	-2	0	161.157	0.363	20	0		ACADRL
CC(C)C[C@@H](NC(=O)[O-])C(=O)[O-]	142013467	582524301	/nfs/dbraw/zinc/52/43/01/582524301.db2.gz	WVISONSNWGLKSK-RXMQYKEDSA-N	-2	0	175.184	0.753	20	0		ACADRL
CN(CCCC(=O)[O-])C(=O)[O-]	737433473	582709483	/nfs/dbraw/zinc/70/94/83/582709483.db2.gz	QEYJZMNUXVOTMQ-UHFFFAOYSA-N	-2	0	161.157	0.461	20	0		ACADRL
CO[N-]C(=O)[C@H](C(=O)[O-])C(C)C	844253547	583139490	/nfs/dbraw/zinc/13/94/90/583139490.db2.gz	AMBKDKFWVOLOQO-RXMQYKEDSA-N	-2	0	175.184	0.021	20	0		ACADRL
CCO[N-]C(=O)[C@@H](C(=O)[O-])C(C)C	844253588	583139706	/nfs/dbraw/zinc/13/97/06/583139706.db2.gz	BZRDESAGZCJRED-LURJTMIESA-N	-2	0	189.211	0.411	20	0		ACADRL
CCO[N-]C(=O)C(C)(C)C(=O)[O-]	844253596	583139727	/nfs/dbraw/zinc/13/97/27/583139727.db2.gz	CSCHHUHDXCNDBS-UHFFFAOYSA-N	-2	0	175.184	0.165	20	0		ACADRL
CCO[N-]C(=O)[C@H](C(=O)[O-])C(C)C	844253589	583139848	/nfs/dbraw/zinc/13/98/48/583139848.db2.gz	BZRDESAGZCJRED-ZCFIWIBFSA-N	-2	0	189.211	0.411	20	0		ACADRL
CO[N-]C(=O)[C@@H](C(=O)[O-])C(C)C	844253548	583139858	/nfs/dbraw/zinc/13/98/58/583139858.db2.gz	AMBKDKFWVOLOQO-YFKPBYRVSA-N	-2	0	175.184	0.021	20	0		ACADRL
CO[N-]C(=O)[C@@]1(C(=O)[O-])CC=CCC1	846709662	583159488	/nfs/dbraw/zinc/15/94/88/583159488.db2.gz	NXOAVDNQLYBQSL-SECBINFHSA-N	-2	0	199.206	0.475	20	0		ACADRL
CCC(CC)(C(=O)[O-])C(=O)[N-]OC	846709882	583159786	/nfs/dbraw/zinc/15/97/86/583159786.db2.gz	WHGNVNSTEMRFRJ-UHFFFAOYSA-N	-2	0	189.211	0.555	20	0		ACADRL
CO[N-]C(=O)[C@]1(C(=O)[O-])CC=CCC1	846709663	583159858	/nfs/dbraw/zinc/15/98/58/583159858.db2.gz	NXOAVDNQLYBQSL-VIFPVBQESA-N	-2	0	199.206	0.475	20	0		ACADRL
CO[N-]C(=O)[C@]1(C(=O)[O-])CC1(C)C	852950964	583214296	/nfs/dbraw/zinc/21/42/96/583214296.db2.gz	ACMFJGTVMQPSST-QMMMGPOBSA-N	-2	0	187.195	0.165	20	0		ACADRL
CO[N-]C(=O)[C@H](C(=O)[O-])C(C)(C)C	852952711	583214304	/nfs/dbraw/zinc/21/43/04/583214304.db2.gz	PLNQWEQNRDKUGQ-RXMQYKEDSA-N	-2	0	189.211	0.411	20	0		ACADRL
CO[N-]C(=O)[C@@]1(C(=O)[O-])CC1(C)C	852950963	583214359	/nfs/dbraw/zinc/21/43/59/583214359.db2.gz	ACMFJGTVMQPSST-MRVPVSSYSA-N	-2	0	187.195	0.165	20	0		ACADRL
CCO[N-]C(=O)C1(C(=O)[O-])CCC1	852952862	583214448	/nfs/dbraw/zinc/21/44/48/583214448.db2.gz	VKKOSZHMSWHJIV-UHFFFAOYSA-N	-2	0	187.195	0.309	20	0		ACADRL
CCO[N-]C(=O)C1(C(=O)[O-])CC=CC1	852951629	583214480	/nfs/dbraw/zinc/21/44/80/583214480.db2.gz	FKLLYEDSIZWWGU-UHFFFAOYSA-N	-2	0	199.206	0.475	20	0		ACADRL
CO[N-]C(=O)C1(C(=O)[O-])CC=CC1	852951444	583214614	/nfs/dbraw/zinc/21/46/14/583214614.db2.gz	DJDSBWAFRHWJTO-UHFFFAOYSA-N	-2	0	185.179	0.085	20	0		ACADRL
CO[N-]C(=O)[C@@H](C(=O)[O-])C(C)(C)C	852952712	583215007	/nfs/dbraw/zinc/21/50/07/583215007.db2.gz	PLNQWEQNRDKUGQ-YFKPBYRVSA-N	-2	0	189.211	0.411	20	0		ACADRL
C[C@@H](Sc1n[nH]c(=O)[n-]1)C(=O)[O-]	1593685382	996114849	/nfs/dbraw/zinc/11/48/49/996114849.db2.gz	UAXCTSPVVFCZLF-UWTATZPHSA-N	-2	0	189.196	0.076	20	0		ACADRL
C[C@H](Sc1n[nH]c(=O)[n-]1)C(=O)[O-]	1593685381	996114999	/nfs/dbraw/zinc/11/49/99/996114999.db2.gz	UAXCTSPVVFCZLF-REOHCLBHSA-N	-2	0	189.196	0.076	20	0		ACADRL
CCO[N-]C(=O)C(C)(C)NC(=O)[O-]	737178481	599741416	/nfs/dbraw/zinc/74/14/16/599741416.db2.gz	ZSFWYCDJQKQJFA-UHFFFAOYSA-N	-2	0	190.199	0.100	20	0		ACADRL
CCn1[n-]c(C)c(CC(=O)[O-])c1=O	104313356	167230386	/nfs/dbraw/zinc/23/03/86/167230386.db2.gz	ANINZLKFNVLUKY-LURJTMIESA-N	-2	0	184.195	0.315	20	0		ACADRL
Nc1ccc(C(=O)[O-])c(CC(=O)[O-])c1	39082890	169291270	/nfs/dbraw/zinc/29/12/70/169291270.db2.gz	JXVJRJUYYUPKLR-UHFFFAOYSA-N	-2	0	195.174	0.594	20	0		ACADRL
O=C([O-])[C@@H]1CCCN1C(=O)[O-]	34368034	169347262	/nfs/dbraw/zinc/34/72/62/169347262.db2.gz	OAWXZFGKDDFTGS-BYPYZUCNSA-N	-2	0	159.141	0.213	20	0		ACADRL
O=C([O-])[C@H]1CCCN1C(=O)[O-]	34368033	169351545	/nfs/dbraw/zinc/35/15/45/169351545.db2.gz	OAWXZFGKDDFTGS-SCSAIBSYSA-N	-2	0	159.141	0.213	20	0		ACADRL
O=C([O-])c1cc(C(=O)[O-])oc(=O)c1	901803	169355752	/nfs/dbraw/zinc/35/57/52/169355752.db2.gz	VRMXCPVFSJVVCA-UHFFFAOYSA-N	-2	0	184.103	0.036	20	0	in-vitro	ACADRL
O=C([O-])c1c[nH]c(C(=O)[O-])c1	26899041	169356042	/nfs/dbraw/zinc/35/60/42/169356042.db2.gz	NXPAUQAMRNZFFG-UHFFFAOYSA-N	-2	0	155.109	0.411	20	0		ACADRL
O=C([O-])c1cncc(O)c1C(=O)[O-]	1705275	169361022	/nfs/dbraw/zinc/36/10/22/169361022.db2.gz	MWCYBLDGNMZDTG-UHFFFAOYSA-N	-2	0	183.119	0.184	20	0		ACADRL
O=C1CC[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C1	1602011	169375780	/nfs/dbraw/zinc/37/57/80/169375780.db2.gz	LPGRDDHUKZNRMC-WDSKDSINSA-N	-2	0	186.163	0.141	20	0		ACADRL
O=C1CC[C@H](C(=O)[O-])[C@H](C(=O)[O-])C1	1602009	169375823	/nfs/dbraw/zinc/37/58/23/169375823.db2.gz	LPGRDDHUKZNRMC-NTSWFWBYSA-N	-2	0	186.163	0.141	20	0		ACADRL
O=C1COc2cccc(O)c21	36520054	169379177	/nfs/dbraw/zinc/37/91/77/169379177.db2.gz	ILIRETRCSDBASX-UHFFFAOYSA-N	-2	0	150.133	0.967	20	0		ACADRL
O=C([O-])Cc1ccc(O)c(C(=O)[O-])c1	20593731	171040363	/nfs/dbraw/zinc/04/03/63/171040363.db2.gz	NQIDIIMAHJAXGD-UHFFFAOYSA-N	-2	0	196.158	0.718	20	0		ACADRL
Nc1c(C(=O)[O-])ccnc1C(=O)[O-]	95764047	171138996	/nfs/dbraw/zinc/13/89/96/171138996.db2.gz	XUESBDUVQIELIK-UHFFFAOYSA-N	-2	0	182.135	0.060	20	0		ACADRL
O=C1CC[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C1	1602012	171161769	/nfs/dbraw/zinc/16/17/69/171161769.db2.gz	LPGRDDHUKZNRMC-RITPCOANSA-N	-2	0	186.163	0.141	20	0		ACADRL
O=C1CC[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C1	1602010	171161976	/nfs/dbraw/zinc/16/19/76/171161976.db2.gz	LPGRDDHUKZNRMC-PHDIDXHHSA-N	-2	0	186.163	0.141	20	0		ACADRL
O=C([O-])Cc1[nH]ccc1C(=O)[O-]	82401669	171170698	/nfs/dbraw/zinc/17/06/98/171170698.db2.gz	YASSGZAFJWNSPO-UHFFFAOYSA-N	-2	0	169.136	0.340	20	0		ACADRL
O=C([O-])c1nc2c[n-]c(Cl)nc-2n1	96311507	171199406	/nfs/dbraw/zinc/19/94/06/171199406.db2.gz	URNYXEPNLKJELC-UHFFFAOYSA-N	-2	0	198.569	0.705	20	0		ACADRL
Cc1cc(C(=O)[O-])cc(C(=O)[O-])n1	25669654	343087137	/nfs/dbraw/zinc/08/71/37/343087137.db2.gz	KPJDOBLKTXEADO-UHFFFAOYSA-N	-2	0	181.147	0.786	20	0		ACADRL
Cc1c[nH]c(C(=O)[O-])c1C(=O)[O-]	26897394	343090835	/nfs/dbraw/zinc/09/08/35/343090835.db2.gz	XNBBIKSAQCJMEU-UHFFFAOYSA-N	-2	0	169.136	0.720	20	0		ACADRL
O=C([O-])c1ccc([N+](=O)[O-])c([O-])c1O	34514894	343120768	/nfs/dbraw/zinc/12/07/68/343120768.db2.gz	ISCOPFNISLLNGH-UHFFFAOYSA-N	-2	0	199.118	0.704	20	0		ACADRL
Cc1cc(=O)n2[n-]c(C(=O)[O-])cc2n1	84248155	343633062	/nfs/dbraw/zinc/63/30/62/343633062.db2.gz	JRGZQELVRPDWOJ-UHFFFAOYSA-N	-2	0	193.162	0.029	20	0		ACADRL
O=C([O-])Cc1c[n-]n(C2CC2)c1=O	216184956	344395176	/nfs/dbraw/zinc/39/51/76/344395176.db2.gz	JHWJHNZSTXLVLW-UHFFFAOYSA-N	-2	0	182.179	0.138	20	0		ACADRL
CC[P@](=O)([O-])/C=C/C(=O)[O-]	238323599	344800900	/nfs/dbraw/zinc/80/09/00/344800900.db2.gz	KIEHNADASURAMN-ONEGZZNKSA-N	-2	0	164.097	0.875	20	0		ACADRL
O=C([O-])Cc1cccc(C(=O)[O-])n1	96863162	351684576	/nfs/dbraw/zinc/68/45/76/351684576.db2.gz	OKLYHFLTMGKYNL-UHFFFAOYSA-N	-2	0	181.147	0.407	20	0		ACADRL
O=C([O-])Cc1cc(C(=O)[O-])ccn1	96863161	351684735	/nfs/dbraw/zinc/68/47/35/351684735.db2.gz	IFFZWCGNMFQCMY-UHFFFAOYSA-N	-2	0	181.147	0.407	20	0		ACADRL
CC(C)n1[n-]cc(CC(=O)[O-])c1=O	107346346	351718846	/nfs/dbraw/zinc/71/88/46/351718846.db2.gz	BPNGMTLSIGAACO-UHFFFAOYSA-N	-2	0	184.195	0.384	20	0		ACADRL
Cn1ncc(/C=C/C(=O)[O-])c1C(=O)[O-]	536958151	352194161	/nfs/dbraw/zinc/19/41/61/352194161.db2.gz	JOMQSANWNSPUHU-NSCUHMNNSA-N	-2	0	196.162	0.216	20	0		ACADRL
O=C([O-])CCCNC(=O)[O-]	79720581	600815451	/nfs/dbraw/zinc/81/54/51/600815451.db2.gz	YFQWAQOGQLLCFA-UHFFFAOYSA-N	-2	0	147.130	0.119	20	0		ACADRL
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