smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1=C([O-])C(=O)c2c(O)c(O)c(O)cc2C1=O	ZINC000073161481	168088051	/nfs/dbraw/zinc/08/80/51/168088051.db2.gz	HKCLPJCTYILTPU-UHFFFAOYSA-N	-1	1	236.179	1.014	1	30		BDEFMM
CCOC(=O)C1=C([O-])c2ccccc2C(=O)C1=O	ZINC000005807814	170191340	/nfs/dbraw/zinc/19/13/40/170191340.db2.gz	OAVIWILLWRZQGV-UHFFFAOYSA-N	-1	1	246.218	1.441	1	30		BDEFMM
COc1ccc2c(c1)C(=O)C(=O)C([N+](=O)[O-])=C2[O-]	ZINC000169315794	175207122	/nfs/dbraw/zinc/20/71/22/175207122.db2.gz	CJNNCXLRCFDVRP-UHFFFAOYSA-N	-1	1	249.178	1.121	1	30		BDEFMM
COc1ccccc1NC1=C(C(=O)[O-])C(=O)CO1	ZINC000102192862	175336962	/nfs/dbraw/zinc/33/69/62/175336962.db2.gz	PXRDEUDFNVNRCN-UHFFFAOYSA-N	-1	1	249.222	1.003	1	30		BDEFMM
Cc1cc(Cl)cc(C(=O)Nc2nn[n-]n2)n1	ZINC000028258469	178063323	/nfs/dbraw/zinc/06/33/23/178063323.db2.gz	DAYSYJHYCFOAHP-UHFFFAOYSA-N	-1	1	238.638	1.193	1	30		BDEFMM
C=C[C@@]1(C)/C(=N\O)[C@@](C)(CC)C(=O)N1[O-]	ZINC000017194387	187251525	/nfs/dbraw/zinc/25/15/25/187251525.db2.gz	MGUUAICPDWPMKL-DHNHEELESA-N	-1	1	212.249	1.409	1	30		BDEFMM
CC(C)OC(=O)c1cccnc1/C=N/[O-]	ZINC000017213275	167173814	/nfs/dbraw/zinc/17/38/14/167173814.db2.gz	VOHCJAKLGYYQQM-WUXMJOGZSA-N	-1	1	208.217	1.455	1	30		BDEFMM
O=C([O-])C/N=C/c1cc(F)cc(Cl)c1O	ZINC000103197313	187291214	/nfs/dbraw/zinc/29/12/14/187291214.db2.gz	ADVZJGGXUWNBNP-KGVSQERTSA-N	-1	1	231.610	1.688	1	30		BDEFMM
C=C(C)[C@@H](O)Cc1c([O-])cc(C)c(C=O)c1O	ZINC000066074594	188051258	/nfs/dbraw/zinc/05/12/58/188051258.db2.gz	DDYFCULPQUTRIA-NSHDSACASA-N	-1	1	236.267	1.698	1	30		BDEFMM
CCOC(=O)C1=C([O-])c2occc2C(=O)C1=O	ZINC000005807810	170191179	/nfs/dbraw/zinc/19/11/79/170191179.db2.gz	SXWXRCPGUHMLLI-UHFFFAOYSA-N	-1	1	236.179	1.034	1	30		BDEFMM
C=C(C)[C@H](O)Cc1cc2ccc(=O)oc2cc1[O-]	ZINC000014719839	188052331	/nfs/dbraw/zinc/05/23/31/188052331.db2.gz	JEWBSPSVQWSESZ-LLVKDONJSA-N	-1	1	246.262	1.978	1	30	biogenic,in-vitro	BDEFMM
O=C(NCCS)/C(Cc1ccccc1)=N/[O-]	ZINC000044091379	182198268	/nfs/dbraw/zinc/19/82/68/182198268.db2.gz	NAWJHEYTCAIPAM-JLHYYAGUSA-N	-1	1	238.312	1.105	1	30		BDEFMM
COc1cccc(N=Cc2c[n-][nH]c2=O)c1	ZINC000101869244	175241444	/nfs/dbraw/zinc/24/14/44/175241444.db2.gz	UCDDICLHFYMDKK-WUXMJOGZSA-N	-1	1	217.228	1.875	1	30		BDEFMM
COc1cc2c(cc1OC)C(=O)C([O-])=CC2=O	ZINC000100402937	175024178	/nfs/dbraw/zinc/02/41/78/175024178.db2.gz	WSRTUVPRPAQBLP-UHFFFAOYSA-N	-1	1	234.207	1.368	3	30		BDEFMM
CC1=C([O-])C(=O)c2cc(O)c(O)cc2C1=O	ZINC000014815154	168088397	/nfs/dbraw/zinc/08/83/97/168088397.db2.gz	NFPCJUXQJHJTIF-UHFFFAOYSA-N	-1	1	220.180	1.309	1	30	in-vitro	BDEFMM
Cc1cc2c(cc1C)C([O-])=C([N+](=O)[O-])C(=O)C2=O	ZINC000039215333	178285480	/nfs/dbraw/zinc/28/54/80/178285480.db2.gz	RZRXZWWJFUCFCY-UHFFFAOYSA-N	-1	1	247.206	1.729	1	30		BDEFMM
N#CCCc1cccc(C(=O)C=C(O)C(=O)[O-])c1	ZINC000013488693	188106490	/nfs/dbraw/zinc/10/64/90/188106490.db2.gz	FZYKLDPQTHCASB-UHFFFAOYSA-N	-1	1	245.234	1.369	1	30		BDEFMM
COC1=CC(=O)c2[n-]c(SC)nc2C1=O	ZINC000026282977	174012954	/nfs/dbraw/zinc/01/29/54/174012954.db2.gz	LICYKOHGASIRFZ-UHFFFAOYSA-N	-1	1	224.241	1.041	1	30		BDEFMM
COc1ccc(C([O-])=C2C(=O)CN(C)C2=O)cc1	ZINC000103214689	175046436	/nfs/dbraw/zinc/04/64/36/175046436.db2.gz	NINPTLDCXCDOJP-QXMHVHEDSA-N	-1	1	247.250	1.005	1	30		BDEFMM
COc1ccc2c(c1OC)C(=O)C(=O)C(C)=C2[O-]	ZINC000073166841	175221666	/nfs/dbraw/zinc/22/16/66/175221666.db2.gz	OZNDFIHQPNQYAW-UHFFFAOYSA-N	-1	1	248.234	1.915	1	30	biogenic,in-vitro	BDEFMM
COc1ccccc1[C@@H](S)[P@](=O)([O-])O	ZINC000053314725	175346976	/nfs/dbraw/zinc/34/69/76/175346976.db2.gz	QXHIPTMANGQMPP-MRVPVSSYSA-N	-1	1	234.213	1.801	1	30	in-vivo	BDEFMM
C/C(=N\OCC(=O)[O-])c1ccc(N(C)C)cc1	ZINC000169344769	187475500	/nfs/dbraw/zinc/47/55/00/187475500.db2.gz	XBQFIOXUTOCGCR-UKTHLTGXSA-N	-1	1	236.271	1.578	1	30		BDEFMM
O=c1[nH][n-]cc1C=Nc1ccccc1O	ZINC000101702547	183299879	/nfs/dbraw/zinc/29/98/79/183299879.db2.gz	HHLTTWFOKRIVEK-VZUCSPMQSA-N	-1	1	203.201	1.572	1	30		BDEFMM
COc1ccc2c(c1O)C(=O)C(=O)C(C)=C2[O-]	ZINC000073195993	175221187	/nfs/dbraw/zinc/22/11/87/175221187.db2.gz	QRRNDDYBYJDNRC-UHFFFAOYSA-N	-1	1	234.207	1.612	1	30	biogenic,in-vitro	BDEFMM
CC1=C([O-])C(=O)c2c(O)c(O)ccc2C1=O	ZINC000014815160	168087855	/nfs/dbraw/zinc/08/78/55/168087855.db2.gz	WFQKUYOFSQOXMH-UHFFFAOYSA-N	-1	1	220.180	1.309	1	30		BDEFMM
CC(C=CC([O-])=C1C(=O)CN(C)C1=O)=CC(C)C	ZINC000101163643	188322544	/nfs/dbraw/zinc/32/25/44/188322544.db2.gz	UTKLZEQSPGLUCK-DTFVYRDTSA-N	-1	1	249.310	1.998	1	30		BDEFMM
CC(=O)c1c(O)cc2c(c1O)C(=O)C=C([O-])C2=O	ZINC000013307232	166435746	/nfs/dbraw/zinc/43/57/46/166435746.db2.gz	IXQAWUYRVRFUFI-UHFFFAOYSA-N	-1	1	248.190	1.121	1	30		BDEFMM
[N-]=[N+]=Nc1ccc2[nH]c(=O)c(=O)cc([O-])c2c1	ZINC000027524300	188282922	/nfs/dbraw/zinc/28/29/22/188282922.db2.gz	WFUWKOCMCOZWJE-UHFFFAOYSA-N	-1	1	230.183	1.536	1	30		BDEFMM
N#Cc1c(Cc2ccccc2)cc(O)[n-]c1=O	ZINC000103292874	181073098	/nfs/dbraw/zinc/07/30/98/181073098.db2.gz	DVZCBUDCDLDNNP-UHFFFAOYSA-N	-1	1	226.235	1.543	1	30		BDEFMM
O=C1COc2c(F)c(F)ccc2N1[O-]	ZINC000035079142	132312329	/nfs/dbraw/zinc/31/23/29/132312329.db2.gz	APRIXZQXKRGOGQ-UHFFFAOYSA-N	-1	1	201.128	1.079	1	30		BDEFMM
N#CC(=NNc1ccccc1Cl)c1nn[n-]n1	ZINC000103272334	181024761	/nfs/dbraw/zinc/02/47/61/181024761.db2.gz	DWKYNSCLJLHCKC-MDWZMJQESA-N	-1	1	247.649	1.193	1	30		BDEFMM
N#CC(=NNc1ccc(Cl)cc1)c1nn[n-]n1	ZINC000103272335	181025289	/nfs/dbraw/zinc/02/52/89/181025289.db2.gz	BPYRDCGQTXCJJG-MDWZMJQESA-N	-1	1	247.649	1.193	1	30		BDEFMM
COC1=C(C)C(=O)c2ccc([O-])c(O)c2C1=O	ZINC000014815162	174012502	/nfs/dbraw/zinc/01/25/02/174012502.db2.gz	OIOGANSTEUPDQT-UHFFFAOYSA-N	-1	1	234.207	1.397	1	30		BDEFMM
Cc1cccc(C([O-])=C2C(=O)CN(C)C2=O)c1	ZINC000103214686	179001811	/nfs/dbraw/zinc/00/18/11/179001811.db2.gz	ZMDOFZZSFBDODD-QXMHVHEDSA-N	-1	1	231.251	1.305	1	30		BDEFMM
C=C1C([O-])=C(C(=O)[C@H](C)CC)C(=O)O[C@H]1C	ZINC000101530519	188253957	/nfs/dbraw/zinc/25/39/57/188253957.db2.gz	MBIXEABLQIFDCJ-SVRRBLITSA-N	-1	1	224.256	1.915	1	30		BDEFMM
C=CC[C@@H]1[C@H]2Cc3c(-c4nnn[n-]4)n[nH]c3[C@@H]12	ZINC000049046114	188399804	/nfs/dbraw/zinc/39/98/04/188399804.db2.gz	GEIJZLPFMLXVQN-JKMUOGBPSA-N	-1	1	228.259	1.052	1	30		BDEFMM
C=CC[C@@H]1[C@H]2Cc3c(-c4nn[n-]n4)n[nH]c3[C@@H]12	ZINC000049046114	188399805	/nfs/dbraw/zinc/39/98/05/188399805.db2.gz	GEIJZLPFMLXVQN-JKMUOGBPSA-N	-1	1	228.259	1.052	1	30		BDEFMM
COc1ccc(N=Cc2c[n-][nH]c2=O)cc1	ZINC000101629134	175049947	/nfs/dbraw/zinc/04/99/47/175049947.db2.gz	YZUJFMPPQZKWNM-WUXMJOGZSA-N	-1	1	217.228	1.875	1	30		BDEFMM
C=CCC1(C(C)(C)CC)C(=O)[N-]C(=O)NC1=O	ZINC000001846531	560185019	/nfs/dbraw/zinc/18/50/19/560185019.db2.gz	YSHCQOMYYHNUJW-UHFFFAOYSA-N	-1	1	238.287	1.351	1	30	in-vitro	BDEFMM
CCCCCC[C@H]1NC(=O)C(=C(C)[O-])C1=O	ZINC000103198236	168680108	/nfs/dbraw/zinc/68/01/08/168680108.db2.gz	PWMIAFDNVADUDC-URLRMUCDSA-N	-1	1	225.288	1.856	1	30		BDEFMM
Cc1ccccc1C([O-])=C1C(=O)CN(C)C1=O	ZINC000103213292	179243597	/nfs/dbraw/zinc/24/35/97/179243597.db2.gz	QMGIFRRXANITOF-QXMHVHEDSA-N	-1	1	231.251	1.305	1	30		BDEFMM
COc1cc2c(cc1OC)C(=O)C([O-])=C(C)C2=O	ZINC000014815156	175023743	/nfs/dbraw/zinc/02/37/43/175023743.db2.gz	BDYQSAYDRRQIOF-UHFFFAOYSA-N	-1	1	248.234	1.915	1	30		BDEFMM
CN(Cc1cc(=O)[nH][n-]1)c1ccc(C#N)cc1	ZINC000095585399	172840802	/nfs/dbraw/zinc/84/08/02/172840802.db2.gz	KKXRUFKNCYYBMC-UHFFFAOYSA-N	-1	1	228.255	1.623	1	30		BDEFMM
COc1ccccc1[C@H](S)[P@](=O)([O-])O	ZINC000053314722	175354330	/nfs/dbraw/zinc/35/43/30/175354330.db2.gz	QXHIPTMANGQMPP-QMMMGPOBSA-N	-1	1	234.213	1.801	1	30	in-vivo	BDEFMM
Cc1ccc2c(c1)C([O-])=C([N+](=O)[O-])C(=O)C2=O	ZINC000039215332	178942992	/nfs/dbraw/zinc/94/29/92/178942992.db2.gz	FLOFIBGBBYLPNI-UHFFFAOYSA-N	-1	1	233.179	1.420	1	30		BDEFMM