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-])C1=NC=COC1	31495128	560089432	/nfs/dbraw/zinc/08/94/32/560089432.db2.gz	SYTGUXGLBXTALU-UHFFFAOYSA-N	-1	0	127.099	0.013	1	0	biogenic,in-vitro	ACAFRM
CC(C)C1=CC=C(C(=O)[O-])[C@H](O)[C@@H]1O	896292	560178873	/nfs/dbraw/zinc/17/88/73/560178873.db2.gz	BUZNWVREDOAOGD-BDAKNGLRSA-N	-1	0	198.218	0.315	1	0	in-vitro	ACAFRM
O=C([O-])CCC1=CC=C[C@@H](O)[C@H]1O	967873	560180094	/nfs/dbraw/zinc/18/00/94/560180094.db2.gz	RKDFGWAXBBGKMR-APPZFPTMSA-N	-1	0	184.191	0.069	1	0	in-vitro	ACAFRM
O=C([O-])C[C@]1(Cl)C=CC(=O)O1	1529978	560181294	/nfs/dbraw/zinc/18/12/94/560181294.db2.gz	WGZZDRVKIXVYEI-LURJTMIESA-N	-1	0	176.555	0.509	1	0	in-vitro	ACAFRM
CCSCC(=O)CC(=O)[O-]	13507218	560217576	/nfs/dbraw/zinc/21/75/76/560217576.db2.gz	JAIDCXNRJUFBSP-UHFFFAOYSA-N	-1	0	162.210	0.783	1	0	in-vitro	ACAFRM
C[C@@]1(CC(=O)[O-])C=C(Cl)C(=O)O1	13525629	560218647	/nfs/dbraw/zinc/21/86/47/560218647.db2.gz	BDTNFJWOCDMXJH-ZETCQYMHSA-N	-1	0	190.582	0.899	1	0	in-vitro	ACAFRM
C[C@]1(CC(=O)[O-])C=C(Cl)C(=O)O1	13525625	560218674	/nfs/dbraw/zinc/21/86/74/560218674.db2.gz	BDTNFJWOCDMXJH-SSDOTTSWSA-N	-1	0	190.582	0.899	1	0	in-vitro	ACAFRM
O=S(=O)([O-])Oc1cccnc1	13545539	560219474	/nfs/dbraw/zinc/21/94/74/560219474.db2.gz	BDERIBJTVYFANV-UHFFFAOYSA-N	-1	0	175.165	0.263	1	0	in-vitro	ACAFRM
CC(C)C1=CC=C(C(=O)[O-])[C@H](O)[C@H]1O	13548613	560219702	/nfs/dbraw/zinc/21/97/02/560219702.db2.gz	BUZNWVREDOAOGD-IUCAKERBSA-N	-1	0	198.218	0.315	1	0	in-vitro	ACAFRM
CC(C)C1=CC=C(C(=O)[O-])[C@@H](O)[C@@H]1O	13548609	560219708	/nfs/dbraw/zinc/21/97/08/560219708.db2.gz	BUZNWVREDOAOGD-RKDXNWHRSA-N	-1	0	198.218	0.315	1	0	in-vitro	ACAFRM
O=C([O-])CCCC=C=CCO	14494950	571710571	/nfs/dbraw/zinc/71/05/71/571710571.db2.gz	LNDWPMYWLUFZEI-UHFFFAOYSA-N	-1	0	156.181	0.945	1	0	endogenous,in-man	ACAFRM
Nc1ccc(O)c(C(=O)[O-])c1N	85589688	571785117	/nfs/dbraw/zinc/78/51/17/571785117.db2.gz	CGKSFNAGRBJNJO-UHFFFAOYSA-N	-1	0	168.152	0.255	1	0	endogenous,in-man	ACAFRM
[O-]c1cc2c(cc1O)[C@H](O)CN2	100770555	571812981	/nfs/dbraw/zinc/81/29/81/571812981.db2.gz	OHRTXTGCGQYCMB-MRVPVSSYSA-N	-1	0	166.156	0.995	1	0	endogenous,in-man	ACAFRM
[O-]c1cc2c(cc1O)[C@@H](O)CN2	100770556	571813104	/nfs/dbraw/zinc/81/31/04/571813104.db2.gz	OHRTXTGCGQYCMB-QMMMGPOBSA-N	-1	0	166.156	0.995	1	0	endogenous,in-man	ACAFRM
Nc1ccc(C(=O)NC(=O)[O-])cc1	139147057	571850640	/nfs/dbraw/zinc/85/06/40/571850640.db2.gz	ARMMLECMMNNZJK-UHFFFAOYSA-N	-1	0	180.163	0.677	1	0	endogenous,in-vitro	ACAFRM
CC(=O)NC(C)C(=O)[O-]	69488583	574416421	/nfs/dbraw/zinc/41/64/21/574416421.db2.gz	CQAAUATVUPRVIK-UHFFFAOYSA-N	-1	0	131.131	0.428	1	0	endogenous,in-vitro	ACAFRM
CC(=O)N1CCCC1C(=O)[O-]	69488615	574416438	/nfs/dbraw/zinc/41/64/38/574416438.db2.gz	WPAWESXGKPDEMR-UHFFFAOYSA-N	-1	0	157.169	0.914	1	0	endogenous,in-vitro	ACAFRM
CC(=O)NCC(=O)[O-]	69488598	574416440	/nfs/dbraw/zinc/41/64/40/574416440.db2.gz	QCJIYONGWMKFBE-UHFFFAOYSA-N	-1	0	117.104	0.037	1	0	endogenous,in-vitro	ACAFRM
CC(=O)NC(Cc1c[nH]cn1)C(=O)[O-]	69488599	574416441	/nfs/dbraw/zinc/41/64/41/574416441.db2.gz	XDRNOONALRPQTA-UHFFFAOYSA-N	-1	0	197.194	0.373	1	0	endogenous,in-vitro	ACAFRM
CC[C@H](C)C(NC(N)=O)C(=O)[O-]	69488657	574416460	/nfs/dbraw/zinc/41/64/60/574416460.db2.gz	WHISKUGZTIOZST-BYPYZUCNSA-N	-1	0	174.200	0.986	1	0	endogenous,in-vitro	ACAFRM
CC[C@@H](C)C(NC(N)=O)C(=O)[O-]	69488654	574416471	/nfs/dbraw/zinc/41/64/71/574416471.db2.gz	WHISKUGZTIOZST-SCSAIBSYSA-N	-1	0	174.200	0.986	1	0	endogenous,in-vitro	ACAFRM
CSCCC(NC(N)=O)C(=O)[O-]	69488663	574416478	/nfs/dbraw/zinc/41/64/78/574416478.db2.gz	CLUQGRKEIXJKKZ-UHFFFAOYSA-N	-1	0	192.240	0.693	1	0	endogenous,in-vitro	ACAFRM
CC(C)CC(NC(N)=O)C(=O)[O-]	69488658	574416480	/nfs/dbraw/zinc/41/64/80/574416480.db2.gz	UAQMLNWQNFUDBE-UHFFFAOYSA-N	-1	0	174.200	0.986	1	0	endogenous,in-vitro	ACAFRM
NC(=O)N1CCCC1C(=O)[O-]	69488666	574416481	/nfs/dbraw/zinc/41/64/81/574416481.db2.gz	LJUBPDBVYQOHCO-UHFFFAOYSA-N	-1	0	158.157	0.446	1	0	endogenous,in-vitro	ACAFRM
CSCCC(NC=O)C(=O)[O-]	69488762	574416484	/nfs/dbraw/zinc/41/64/84/574416484.db2.gz	GMANQKINJVQUMP-UHFFFAOYSA-N	-1	0	177.225	0.771	1	0	endogenous,in-vitro	ACAFRM
[NH2+]=CNC(CCC(=O)[O-])C(=O)[O-]	69488695	574416488	/nfs/dbraw/zinc/41/64/88/574416488.db2.gz	JLMSKTUJRRRIMZ-UHFFFAOYSA-N	-1	0	174.156	0.333	1	0	endogenous,in-vitro	ACAFRM
CC(NC=O)C(=O)[O-]	69488731	574416497	/nfs/dbraw/zinc/41/64/97/574416497.db2.gz	YRLSFCSEGRZHLD-UHFFFAOYSA-N	-1	0	117.104	0.037	1	0	endogenous,in-vitro	ACAFRM
CC(C)C(NC(N)=O)C(=O)[O-]	69488679	574416499	/nfs/dbraw/zinc/41/64/99/574416499.db2.gz	VYQUHJSRTQFPDV-UHFFFAOYSA-N	-1	0	160.173	0.596	1	0	endogenous,in-vitro	ACAFRM
CC(C)C(NC=O)C(=O)[O-]	69488782	574416505	/nfs/dbraw/zinc/41/65/05/574416505.db2.gz	DWXHAOXAXMFVSR-UHFFFAOYSA-N	-1	0	145.158	0.674	1	0	endogenous,in-vitro	ACAFRM
O=CN1CCCC1C(=O)[O-]	69488766	574416526	/nfs/dbraw/zinc/41/65/26/574416526.db2.gz	XGSAWCAUYKWVIZ-UHFFFAOYSA-N	-1	0	143.142	0.524	1	0	endogenous,in-vitro	ACAFRM
C/C=C(\NC)C(=O)[O-]	100034046	166058909	/nfs/dbraw/zinc/05/89/09/166058909.db2.gz	XLSUHJCPPCGPHF-ARJAWSKDSA-N	-1	0	115.132	0.194	1	0	in-vivo	ACAFRM
C/C=C(\N)CCC(=O)[O-]	100031075	166059257	/nfs/dbraw/zinc/05/92/57/166059257.db2.gz	KQFBUAIXCIGKAP-DJWKRKHSSA-N	-1	0	129.159	0.714	1	0	in-vivo	ACAFRM
C/C=C(\N)C1=N[C@@H](C(=O)[O-])CS1	100032679	166059847	/nfs/dbraw/zinc/05/98/47/166059847.db2.gz	FDEYZMSECWCRCN-DWFCDSDJSA-N	-1	0	186.236	0.447	1	0	in-vivo	ACAFRM
C=C(O[C@@H]1C=CC=C[C@H]1O)C(=O)[O-]	26736054	166139628	/nfs/dbraw/zinc/13/96/28/166139628.db2.gz	HXOOUEAJXAKSQW-HTQZYQBOSA-N	-1	0	182.175	0.457	1	0		ACAFRM
CC(C)(C)OC(=O)C[P@@](=O)([O-])O	1849690	166368015	/nfs/dbraw/zinc/36/80/15/166368015.db2.gz	KKAWRARRTNILEQ-UHFFFAOYSA-N	-1	0	196.139	0.506	1	0		ACAFRM
CC(C)[C@@H]1CN(C(=O)[O-])C1=O	26376111	166587915	/nfs/dbraw/zinc/58/79/15/166587915.db2.gz	BCMORMGNOONTNB-YFKPBYRVSA-N	-1	0	157.169	0.779	1	0		ACAFRM
CCCN1N=C([O-])C(O)C1=O	28375458	167121495	/nfs/dbraw/zinc/12/14/95/167121495.db2.gz	CJFZGZZJNSAHHI-UHFFFAOYSA-N	-1	0	158.157	0.410	1	0		ACAFRM
COC(=O)c1cc(C)n([O-])c(=O)c1	84653825	168126582	/nfs/dbraw/zinc/12/65/82/168126582.db2.gz	BOJGCLATWZKCFW-UHFFFAOYSA-N	-1	0	183.163	0.181	1	0		ACAFRM
CSC(=S)[N-][C@H]1CCOC1=O	96929097	168296765	/nfs/dbraw/zinc/29/67/65/168296765.db2.gz	ZMNVGQRKZUGOQF-BYPYZUCNSA-N	-1	0	191.277	0.539	1	0		ACAFRM
C[P@](=O)([O-])c1cc(O)cc(O)c1	95564281	168693589	/nfs/dbraw/zinc/69/35/89/168693589.db2.gz	KANVIORDKVKQHX-UHFFFAOYSA-N	-1	0	188.119	0.623	1	0		ACAFRM
O=C(C=C(O)C(=O)[O-])Cc1ccco1	40918111	169317667	/nfs/dbraw/zinc/31/76/67/169317667.db2.gz	HGYDCJNEHNITQX-UHFFFAOYSA-N	-1	0	196.158	0.435	1	0		ACAFRM
O=C([O-])N1CCCC1=O	12494407	169344786	/nfs/dbraw/zinc/34/47/86/169344786.db2.gz	DQAKJEWZWDQURW-UHFFFAOYSA-N	-1	0	129.115	0.287	1	0	in-vivo	ACAFRM
O=C([O-])[C@@H]1C=CC([N+](=O)[O-])=CC1	26258378	169345912	/nfs/dbraw/zinc/34/59/12/169345912.db2.gz	BXEZCMYAQRZNBN-RXMQYKEDSA-N	-1	0	169.136	0.808	1	0		ACAFRM
O=C([O-])[C@H]1C=CC([N+](=O)[O-])=CC1	26258371	169352102	/nfs/dbraw/zinc/35/21/02/169352102.db2.gz	BXEZCMYAQRZNBN-YFKPBYRVSA-N	-1	0	169.136	0.808	1	0		ACAFRM
O=C1C=C/C(=C(\Cl)C(=O)[O-])O1	59206880	169366984	/nfs/dbraw/zinc/36/69/84/169366984.db2.gz	AFKYGJZZMYXBLV-HWKANZROSA-N	-1	0	174.539	0.634	1	0	in-vitro	ACAFRM
O=C([O-])CCC(=O)CF	5112910	171015515	/nfs/dbraw/zinc/01/55/15/171015515.db2.gz	MBVLGMJBSFUHKW-UHFFFAOYSA-N	-1	0	134.106	0.390	1	0	in-vivo	ACAFRM
C/C=C\COP(=O)([O-])[O-]	13491810	171027109	/nfs/dbraw/zinc/02/71/09/171027109.db2.gz	KCUTZTDKOSEILP-IHWYPQMZSA-N	-1	0	152.086	0.672	1	0		ACAFRM
O=[P@@]1([O-])NCCCO1	26568788	171045275	/nfs/dbraw/zinc/04/52/75/171045275.db2.gz	IQSXDSBYSIVQTF-UHFFFAOYSA-N	-1	0	137.075	0.097	1	0		ACAFRM
Fc1c(-c2nnn[n-]2)n[nH]c1C1CC1	28824293	171047672	/nfs/dbraw/zinc/04/76/72/171047672.db2.gz	IALMENDAOFEPFH-UHFFFAOYSA-N	-1	0	194.173	0.606	1	0		ACAFRM
[O-]C(O)=S	59092131	171101691	/nfs/dbraw/zinc/10/16/91/171101691.db2.gz	WRWHFVRDUAQRIQ-UHFFFAOYSA-N	-1	0	78.092	0.387	1	0	in-vitro	ACAFRM
NC1=CC[C@@H](C(=O)[O-])C=C1	100818387	171145319	/nfs/dbraw/zinc/14/53/19/171145319.db2.gz	KPIGAUGIHGRSAF-YFKPBYRVSA-N	-1	0	139.154	0.490	1	0		ACAFRM
NC1=CC[C@H](C(=O)[O-])C=C1	100818390	171145383	/nfs/dbraw/zinc/14/53/83/171145383.db2.gz	KPIGAUGIHGRSAF-RXMQYKEDSA-N	-1	0	139.154	0.490	1	0		ACAFRM