smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1=CC(=O)c2c(O)cc(CC(=O)c3ccc([O-])cc3)cc2OC1	ZINC000096929682	185392289	/nfs/dbraw/zinc/39/22/89/185392289.db2.gz	AEYJONOMXSWLGX-UHFFFAOYSA-N	-1	1	324.332	3.045	1	30		DGEFMM
Cc1sc(C(=O)Nc2nn[n-]n2)c(OC(C)C)c1C(C)C	ZINC000026284319	182435915	/nfs/dbraw/zinc/43/59/15/182435915.db2.gz	FUXPLKQILAWTHU-UHFFFAOYSA-N	-1	1	309.395	3.117	1	30		DGEFMM
CSC1=C(c2ccc(O)cc2)C(=O)c2cc([O-])cc(O)c21	ZINC000028472535	581096159	/nfs/dbraw/zinc/09/61/59/581096159.db2.gz	UQDOACBQOXYBML-UHFFFAOYSA-N	-1	1	300.335	3.231	1	30		DGEFMM
COc1cccc2occ(/C=C/C(=O)c3ccc([O-])cc3)c(=O)c12	ZINC000095598220	185382360	/nfs/dbraw/zinc/38/23/60/185382360.db2.gz	IEYPLMKMSZZRSV-JXMROGBWSA-N	-1	1	322.316	3.403	1	30		DGEFMM
CC1(C)C(=O)C(=C([O-])C=Cc2ccccc2)C(=O)C(C)(C)C1=O	ZINC000101020456	193806583	/nfs/dbraw/zinc/80/65/83/193806583.db2.gz	PEHSOPDLJGYVAH-ZHACJKMWSA-N	-1	1	312.365	3.285	1	30		DGEFMM
CC(=O)/N=C1\C(=O)N(C)c2cccc3c([O-])c4ccccc4c1c32	ZINC000101507898	193814764	/nfs/dbraw/zinc/81/47/64/193814764.db2.gz	MEVYSCDQGVBCDD-JZJYNLBNSA-N	-1	1	318.332	3.011	1	30		DGEFMM
CC(C)=CC[C@@H](C)C1=C([O-])c2c(O)ccc(O)c2C(=O)C1=O	ZINC000033833713	560087939	/nfs/dbraw/zinc/08/79/39/560087939.db2.gz	PHTGVPBJVHRZJY-SECBINFHSA-N	-1	1	302.326	3.281	1	30	biogenic,in-vitro	DGEFMM
CC(=NNc1ccc(F)c(Cl)c1)c1ccc([O-])c(C(N)=O)c1	ZINC000003909024	181056403	/nfs/dbraw/zinc/05/64/03/181056403.db2.gz	JVHNJQTWVUEKKI-UFWORHAWSA-N	-1	1	321.739	3.120	1	30		DGEFMM
COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)cc2[O-])cc1	ZINC000040391439	183059900	/nfs/dbraw/zinc/05/99/00/183059900.db2.gz	DEFIDHGLMKNUCN-RMKNXTFCSA-N	-1	1	314.337	3.314	1	30		DGEFMM
C=CCc1c([O-])cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O	ZINC000040863943	183144622	/nfs/dbraw/zinc/14/46/22/183144622.db2.gz	CNFQLHJIXXOQPX-INIZCTEOSA-N	-1	1	312.321	3.238	1	30		DGEFMM
CCc1ccc(NC2=C(Cl)C(=O)c3nc(C)[n-]c3C2=O)cc1	ZINC000040861900	183143701	/nfs/dbraw/zinc/14/37/01/183143701.db2.gz	DGQMIBQTTABTLX-UHFFFAOYSA-N	-1	1	315.760	3.222	1	30		DGEFMM
CCc1ccc(NC2=C(Cl)C(=O)c3[n-]c(C)nc3C2=O)cc1	ZINC000040861900	183143702	/nfs/dbraw/zinc/14/37/02/183143702.db2.gz	DGQMIBQTTABTLX-UHFFFAOYSA-N	-1	1	315.760	3.222	1	30		DGEFMM
O=C(/C=C/c1cc(=O)oc2cc([O-])ccc12)c1ccc(O)cc1	ZINC000064549145	184299437	/nfs/dbraw/zinc/29/94/37/184299437.db2.gz	ANEOHHSXEAQUBC-FPYGCLRLSA-N	-1	1	308.289	3.100	1	30		DGEFMM
COc1cc([O-])c(C(=O)/C=C/c2ccccc2)c2c1O[C@@H](C)O2	ZINC000073162177	191287320	/nfs/dbraw/zinc/28/73/20/191287320.db2.gz	VVSMBXXUUVGZBL-ANYFNZRUSA-N	-1	1	312.321	3.414	1	30		DGEFMM
N#Cc1ccc([C@H](c2ccc([O-])c(Cl)c2)n2cncn2)cc1	ZINC000040933318	183149164	/nfs/dbraw/zinc/14/91/64/183149164.db2.gz	YQYHCSFGZBCBHL-MRXNPFEDSA-N	-1	1	310.744	3.146	1	30		DGEFMM
CC1(C)C(=O)C(C(=O)C=Cc2ccccc2)=C([O-])C(C)(C)C1=O	ZINC000103549612	560052139	/nfs/dbraw/zinc/05/21/39/560052139.db2.gz	JICCGTOBCJJQOJ-ZHACJKMWSA-N	-1	1	312.365	3.285	1	30	biogenic,in-vitro	DGEFMM
CCN(C)c1ccc(/C=C2\Cc3cc([O-])c(O)cc3C2=O)cc1	ZINC000095564556	185380182	/nfs/dbraw/zinc/38/01/82/185380182.db2.gz	CGKSNEPWQCRTKR-RIYZIHGNSA-N	-1	1	309.365	3.376	1	30		DGEFMM
COc1cc(C(=O)/C=C/c2ccc(O)cc2)cc(OC)c1[O-]	ZINC000039156341	183014949	/nfs/dbraw/zinc/01/49/49/183014949.db2.gz	RCRLRRICQLZWLI-VMPITWQZSA-N	-1	1	300.310	3.011	1	30		DGEFMM
CC1(C)C=C(Oc2ccc(=S)[n-]n2)c2cc(C#N)ccc2O1	ZINC000026664237	182449268	/nfs/dbraw/zinc/44/92/68/182449268.db2.gz	LNKGIRKXCUYNDN-UHFFFAOYSA-N	-1	1	311.366	3.228	1	30		DGEFMM
O=C(c1ccn(-c2cccc(/C=N/[O-])c2O)c1)c1ccccc1	ZINC000169311959	197740012	/nfs/dbraw/zinc/74/00/12/197740012.db2.gz	SUGIFFUDAQMIII-YBFXNURJSA-N	-1	1	306.321	3.222	1	30		DGEFMM
N#Cc1ccc([C@@H](c2ccc([O-])c(Cl)c2)n2cncn2)cc1	ZINC000040933316	183149179	/nfs/dbraw/zinc/14/91/79/183149179.db2.gz	YQYHCSFGZBCBHL-INIZCTEOSA-N	-1	1	310.744	3.146	1	30		DGEFMM
COc1cc([O-])c(C(=O)/C=C/c2ccccc2)c2c1O[C@H](C)O2	ZINC000073162180	191287222	/nfs/dbraw/zinc/28/72/22/191287222.db2.gz	VVSMBXXUUVGZBL-FBOQAHMBSA-N	-1	1	312.321	3.414	1	30		DGEFMM