smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C1C(C)(C)[C@]2(C(=O)[O-])CC[C@@]1(C(=O)[O-])C2	ZINC000004243195	187351504	/nfs/dbraw/zinc/35/15/04/187351504.db2.gz	MMVKKAPDVJOVCX-VXGBXAGGSA-N	-2	0	224.256	1.908	40	30		BDEBRL
C=C1C(C)(C)[C@@]2(C(=O)[O-])CC[C@]1(C(=O)[O-])C2	ZINC000004243196	188051628	/nfs/dbraw/zinc/05/16/28/188051628.db2.gz	MMVKKAPDVJOVCX-RYUDHWBXSA-N	-2	0	224.256	1.908	40	30		BDEBRL
CC(=O)Nc1ccc(C(=O)/C=C/C(=O)[O-])c([O-])c1	ZINC000001726539	342711292	/nfs/dbraw/zinc/71/12/92/342711292.db2.gz	WDUPEMPZLGOLRG-SNAWJCMRSA-N	-2	0	249.222	1.174	40	30		BDEBRL
O=C([O-])[C@@H]1C/C(=N\[O-])c2cc(F)ccc2O1	ZINC000217604419	388377573	/nfs/dbraw/zinc/37/75/73/388377573.db2.gz	JPPKQZNVCIOJQR-SZUMLMDFSA-N	-2	0	225.175	1.240	40	30		BDEBRL
C/C(=N/O)c1cc([N+](=O)[O-])c([O-])cc1[O-]	ZINC000104251982	398324279	/nfs/dbraw/zinc/32/42/79/398324279.db2.gz	AUMWNWNSGZHSPB-WTKPLQERSA-N	-2	0	212.161	1.204	40	30		BDEBRL
C=C(C(=O)[O-])[C@@H](CCCCCCO)C(=O)[O-]	ZINC000014454763	187363496	/nfs/dbraw/zinc/36/34/96/187363496.db2.gz	DHVXMTMJTVCPBB-SECBINFHSA-N	-2	0	230.260	1.271	40	30	biogenic,in-vitro	BDEBRL
C=C(C(=O)[O-])[C@H](CCCCCCO)C(=O)[O-]	ZINC000014454764	344496282	/nfs/dbraw/zinc/49/62/82/344496282.db2.gz	DHVXMTMJTVCPBB-VIFPVBQESA-N	-2	0	230.260	1.271	40	30	biogenic,in-vitro	BDEBRL
O=C([O-])C=C(O)C(=O)C=C([O-])c1ccccc1	ZINC000100587684	384647910	/nfs/dbraw/zinc/64/79/10/384647910.db2.gz	FJXRSBOJPPOCHL-POHAHGRESA-N	-2	0	234.207	1.355	40	30		BDEBRL
COc1cccc(C=N[O-])c1O[C@H](C)C(=O)[O-]	ZINC000409244902	385522976	/nfs/dbraw/zinc/52/29/76/385522976.db2.gz	KFMMPELILLYAQG-SSDOTTSWSA-N	-2	0	239.227	1.355	40	30		BDEBRL
S=C([S-])NCCNC(=S)[S-]	ZINC000003875945	183315642	/nfs/dbraw/zinc/31/56/42/183315642.db2.gz	AWYFNIZYMPNGAI-UHFFFAOYSA-N	-2	0	212.390	1.418	40	30	endogenous,in-man	BDEBRL
O=C([O-])/C=C/C(=O)c1ccc([O-])c(Cl)c1	ZINC000252491812	388653465	/nfs/dbraw/zinc/65/34/65/388653465.db2.gz	LUATXHSZSWWPBW-ONEGZZNKSA-N	-2	0	226.615	1.869	40	30		BDEBRL
O=C([O-])CC[C@H](CCCS)C(=O)[O-]	ZINC000013519041	182451479	/nfs/dbraw/zinc/45/14/79/182451479.db2.gz	FNLNSQHJKVQCBP-LURJTMIESA-N	-2	0	206.263	1.262	40	30	in-vivo	BDEBRL
O=C([O-])C(=O)C=C([O-])c1cccc([N+](=O)[O-])c1	ZINC000012356960	384314177	/nfs/dbraw/zinc/31/41/77/384314177.db2.gz	DBNMRWDKCSKCOM-YVMONPNESA-N	-2	0	237.167	1.147	40	30		BDEBRL
O=C([O-])C(=CC#Cc1ccccc1)C(=O)[O-]	ZINC000003161024	385180907	/nfs/dbraw/zinc/18/09/07/385180907.db2.gz	WWIQIDVOQGRYBD-UHFFFAOYSA-N	-2	0	216.192	1.134	40	30		BDEBRL
C/C(=N\O)c1cc([N+](=O)[O-])c([O-])cc1[O-]	ZINC000005700830	188102951	/nfs/dbraw/zinc/10/29/51/188102951.db2.gz	AUMWNWNSGZHSPB-RUDMXATFSA-N	-2	0	212.161	1.204	40	30		BDEBRL
O=C([O-])CCCC#CC#CCCCC(=O)[O-]	ZINC000002560245	182434822	/nfs/dbraw/zinc/43/48/22/182434822.db2.gz	SVCWXPPYJQWHRS-UHFFFAOYSA-N	-2	0	222.240	1.503	40	30		BDEBRL
O=C([O-])COc1ccc(Cl)cc1/C=N/[O-]	ZINC000409046821	385461785	/nfs/dbraw/zinc/46/17/85/385461785.db2.gz	MOBCNGLTJRTKCA-NYYWCZLTSA-N	-2	0	229.619	1.612	40	30		BDEBRL
CC(=O)Nc1ccc(C(=O)/C=C\C(=O)[O-])c([O-])c1	ZINC000031717309	343223408	/nfs/dbraw/zinc/22/34/08/343223408.db2.gz	WDUPEMPZLGOLRG-PLNGDYQASA-N	-2	0	249.222	1.174	40	30		BDEBRL
N#Cc1c2c(c(=O)[n-]c1[O-])C(=O)c1ccccc1-2	ZINC000017107027	363021076	/nfs/dbraw/zinc/02/10/76/363021076.db2.gz	RIUFKWBXCPTMLO-UHFFFAOYSA-N	-2	0	238.202	1.576	40	30		BDEBRL
O=C([O-])CC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000004879007	384085657	/nfs/dbraw/zinc/08/56/57/384085657.db2.gz	OXFJIMQJOKQOHX-UHFFFAOYSA-N	-2	0	232.191	1.352	40	30		BDEBRL
O=[N+]([O-])c1cc(/C=N\[O-])ccc1/C=N/[O-]	ZINC000013403683	188280011	/nfs/dbraw/zinc/28/00/11/188280011.db2.gz	GJQDZXJONOMZGG-DHPVUTNOSA-N	-2	0	209.161	1.211	40	30		BDEBRL
C=C(C(=O)[O-])[C@H](CCCC[C@@H](C)O)C(=O)[O-]	ZINC000014454757	344496560	/nfs/dbraw/zinc/49/65/60/344496560.db2.gz	SPTZQYLKDFWPGO-APPZFPTMSA-N	-2	0	230.260	1.269	40	30	biogenic,in-vitro	BDEBRL
C=C(C(=O)[O-])[C@H](CCCC[C@H](C)O)C(=O)[O-]	ZINC000014454758	344496283	/nfs/dbraw/zinc/49/62/83/344496283.db2.gz	SPTZQYLKDFWPGO-CBAPKCEASA-N	-2	0	230.260	1.269	40	30	biogenic,in-vitro	BDEBRL
C=C(C(=O)[O-])[C@@H](CCCC[C@H](C)O)C(=O)[O-]	ZINC000014454756	344496486	/nfs/dbraw/zinc/49/64/86/344496486.db2.gz	SPTZQYLKDFWPGO-IONNQARKSA-N	-2	0	230.260	1.269	40	30	biogenic,in-vitro	BDEBRL
O=C([O-])c1ccc(NN=C[N+](=O)[O-])cc1	ZINC000020457524	342985882	/nfs/dbraw/zinc/98/58/82/342985882.db2.gz	GBORHAHMVXYQOO-WEVVVXLNSA-N	-2	0	209.161	1.017	40	30		BDEBRL
C=C(C(=O)[O-])[C@@H](CCCC[C@@H](C)O)C(=O)[O-]	ZINC000014454755	355866633	/nfs/dbraw/zinc/86/66/33/355866633.db2.gz	SPTZQYLKDFWPGO-VXNVDRBHSA-N	-2	0	230.260	1.269	40	30	biogenic,in-vitro	BDEBRL
N#Cc1c(=O)[nH]c2c(c1C(=O)[O-])CCCC2	ZINC000082368688	384245224	/nfs/dbraw/zinc/24/52/24/384245224.db2.gz	DMUFHGVZJZIGCG-UHFFFAOYSA-N	-2	0	218.212	1.236	40	30		BDEBRL
O=C([O-])CCC(=NNc1ccccc1)C(=O)[O-]	ZINC000004782976	182430928	/nfs/dbraw/zinc/43/09/28/182430928.db2.gz	IOQUUMIZAKYMNL-UKTHLTGXSA-N	-2	0	236.227	1.404	40	30		BDEBRL
COc1cccc(C=N[O-])c1O[C@@H](C)C(=O)[O-]	ZINC000409244903	385521758	/nfs/dbraw/zinc/52/17/58/385521758.db2.gz	KFMMPELILLYAQG-ZETCQYMHSA-N	-2	0	239.227	1.355	40	30		BDEBRL
O=C([O-])CCC(=NNc1ccccc1)C(=O)[O-]	ZINC000017299870	384485116	/nfs/dbraw/zinc/48/51/16/384485116.db2.gz	IOQUUMIZAKYMNL-LCYFTJDESA-N	-2	0	236.227	1.404	40	30		BDEBRL
C=C(C)C(CCC(=O)[O-])(CCC(=O)[O-])C(C)=O	ZINC000001697008	386645222	/nfs/dbraw/zinc/64/52/22/386645222.db2.gz	XBBVHCUZJWVQIZ-UHFFFAOYSA-N	-2	0	242.271	1.868	40	30		BDEBRL
O=[N+]([O-])c1cc(/C=N/[O-])c([O-])c([N+](=O)[O-])c1	ZINC000002572306	388345080	/nfs/dbraw/zinc/34/50/80/388345080.db2.gz	LGMSRSMMJRQAHW-FPYGCLRLSA-N	-2	0	227.132	1.017	40	30		BDEBRL
O=C([O-])[C@H]1C/C(=N\[O-])c2cc(F)ccc2O1	ZINC000217604346	388377683	/nfs/dbraw/zinc/37/76/83/388377683.db2.gz	JPPKQZNVCIOJQR-SZJBZFAYSA-N	-2	0	225.175	1.240	40	30		BDEBRL
Cc1[n-][nH]c(=O)c1N=Nc1ccc(C(=O)[O-])cc1	ZINC000016161077	342907567	/nfs/dbraw/zinc/90/75/67/342907567.db2.gz	PYBMZEGWZJAZJG-UHFFFAOYSA-N	-2	0	246.226	1.499	40	30		BDEBRL