smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(CC[C@H]1[C@@H](C)CCCC1(C)C)[C@H](O)Cc1c([O-])c(C=O)c(C)cc1OC	ZINC000066099048	212076445	/nfs/dbraw/zinc/07/64/45/212076445.db2.gz	YBMICEMJFVKQDC-ONGXBYRLSA-N	-1	3	388.548	5.224	1	30		GKEFHM
[O-]c1c(O)ccc(/C(Cc2ccc(Cl)cc2)=N\c2ccc(Cl)cc2)c1O	ZINC000049037007	205125522	/nfs/dbraw/zinc/12/55/22/205125522.db2.gz	UUOQYXIWAGHVHY-QJOMJCCJSA-N	-1	3	388.250	5.474	1	30		GKEFHM
[O-]c1ccc(Cl)cc1/C=N/c1ccc(NC(=S)Nc2ccccc2)cc1	ZINC000072179499	211081296	/nfs/dbraw/zinc/08/12/96/211081296.db2.gz	AMACVSLRIMDPHZ-LPYMAVHISA-N	-1	3	381.888	5.605	1	30		GKEFHM
CCCCCCCCCCCCCCCCCC[C@@H]([NH3+])CCP(=O)([O-])[O-]	ZINC000014175772	207013805	/nfs/dbraw/zinc/01/38/05/207013805.db2.gz	CAOOOKGAJKEHGA-OAQYLSRUSA-N	-1	3	391.577	6.533	1	30		GKEFHM
O=C(CCCCCCc1nc(-c2ccc(-c3ccccc3)cc2)cs1)N[O-]	ZINC000013554058	581101969	/nfs/dbraw/zinc/10/19/69/581101969.db2.gz	VWBBPADKULAZAT-UHFFFAOYSA-N	-1	3	380.513	5.476	1	30		GKEFHM
CCCCc1cc(C#N)sc1-c1ccc2c(c1)C1(CCCCC1)C(=S)[N-]2	ZINC000013488913	210063264	/nfs/dbraw/zinc/06/32/64/210063264.db2.gz	ODXOMIJQMWERID-UHFFFAOYSA-N	-1	3	380.582	6.584	1	30		GKEFHM
C/C(=N\[O-])c1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1	ZINC000005566146	204140711	/nfs/dbraw/zinc/14/07/11/204140711.db2.gz	WNXDHQOVUHWKNN-YSURURNPSA-N	-1	3	377.284	5.501	1	30		GKEFHM
CCCCCCCCCCCCCC[NH2+][C@H]1CCCC[C@H]1CP(=O)([O-])[O-]	ZINC000036178382	205008556	/nfs/dbraw/zinc/00/85/56/205008556.db2.gz	YNUQWTWRORYOFY-SFTDATJTSA-N	-1	3	389.561	6.014	1	30		GKEFHM
C=CC(C)(C)c1cc([O-])c2oc3c(ccc4c3OC(C)(C)C=C4)c(=O)c2c1O	ZINC000015252036	206261687	/nfs/dbraw/zinc/26/16/87/206261687.db2.gz	ASXVMGWYMBILOY-UHFFFAOYSA-N	-1	3	378.424	5.005	1	30		GKEFHM
O=C(Cc1cccc2ccccc21)[C@@H]1c2cccc([O-])c2C(=O)C2=C1CCCC2=O	ZINC000027881925	207331574	/nfs/dbraw/zinc/33/15/74/207331574.db2.gz	CLGGCAIEFZNAPP-HSZRJFAPSA-N	-1	3	396.442	5.169	1	30		GKEFHM
[O-]c1ccc(Cl)cc1/C=N/c1ccccc1NC(=S)Nc1ccccc1	ZINC000072180027	222217105	/nfs/dbraw/zinc/21/71/05/222217105.db2.gz	RAFBUORUMPJTBR-LPYMAVHISA-N	-1	3	381.888	5.605	1	30		GKEFHM
C=CCc1ccc(O)c(-c2ccc([O-])c(-c3ccc(C(=O)OCC)c(C)n3)c2)c1	ZINC000073293826	222269883	/nfs/dbraw/zinc/26/98/83/222269883.db2.gz	DAXGCTBDONUKEL-UHFFFAOYSA-N	-1	3	389.451	5.040	1	30		GKEFHM
C=C1CCC[C@@H]2[C@](C)(C=C3C(=O)C(OC)=CC([O-])=C3Cl)[C@@H](C)CC[C@]12C	ZINC000073369295	222271599	/nfs/dbraw/zinc/27/15/99/222271599.db2.gz	MHDMYMGQUJRUSW-XLIQEIGGSA-N	-1	3	376.924	5.350	1	30		GKEFHM
CC(C)=CCC[C@]1(C)C=Cc2c([O-])c(/C=C/C(=O)c3cccc(C)c3)ccc2O1	ZINC000095591094	222358477	/nfs/dbraw/zinc/35/84/77/222358477.db2.gz	MCBNCVNUTQRVIO-LEYIMRRPSA-N	-1	3	388.507	6.507	1	30		GKEFHM
C=CCOc1ccc2c(c1)Sc1ccccc1C(CC)=C2c1ccc([O-])cc1	ZINC000033889731	209182739	/nfs/dbraw/zinc/18/27/39/209182739.db2.gz	KZAHIQFFJCFOEO-UHFFFAOYSA-N	-1	3	386.516	6.791	1	30		GKEFHM
[O-]c1ccccc1/C=N/c1sc2c(c1-c1nc3ccccc3s1)CCCC2	ZINC000096915055	211350737	/nfs/dbraw/zinc/35/07/37/211350737.db2.gz	WQSSUCLMPGSAMC-YDZHTSKRSA-N	-1	3	390.533	6.360	1	30		GKEFHM
CCCCCCCCCc1c([O-])cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O	ZINC000014970985	207035024	/nfs/dbraw/zinc/03/50/24/207035024.db2.gz	PGTXFXPDRFSQPT-QFIPXVFZSA-N	-1	3	398.499	5.803	1	30	in-vivo	GKEFHM
[O-]N=C1CCCc2cc(-c3nc(-c4ccccc4)[nH]c3-c3ccncc3)ccc21	ZINC000100061196	208371159	/nfs/dbraw/zinc/37/11/59/208371159.db2.gz	HAIZQQJAQGXPNW-HFTWOUSFSA-N	-1	3	380.451	5.320	1	30		GKEFHM
CC(C)=CCC[C@@]1(C)C=Cc2c([O-])c(/C=C/C(=O)c3cccc(C)c3)ccc2O1	ZINC000095591095	208237329	/nfs/dbraw/zinc/23/73/29/208237329.db2.gz	MCBNCVNUTQRVIO-QSWPLXARSA-N	-1	3	388.507	6.507	1	30		GKEFHM
CCCCCCCCCCCCCC[NH2+][C@@H]1CCCC[C@H]1CP(=O)([O-])[O-]	ZINC000036178379	205008366	/nfs/dbraw/zinc/00/83/66/205008366.db2.gz	YNUQWTWRORYOFY-LEWJYISDSA-N	-1	3	389.561	6.014	1	30		GKEFHM
CSc1nc2c(nc3ccccc3c2Nc2cccc(/C(C)=N\[O-])c2)s1	ZINC000040880797	205073886	/nfs/dbraw/zinc/07/38/86/205073886.db2.gz	WHUIYPOXEYNBSI-KSEXSDGBSA-N	-1	3	380.498	5.508	1	30		GKEFHM
O=[N+]([O-])c1ccc(/N=C(/Cc2ccc(Cl)cc2)c2ccc(O)c([O-])c2)cc1	ZINC000049784101	205129559	/nfs/dbraw/zinc/12/95/59/205129559.db2.gz	WROFXYHDAYCOEG-PYCFMQQDSA-N	-1	3	382.803	5.023	1	30		GKEFHM
O=C(Cc1cccc2ccccc21)[C@H]1c2cccc([O-])c2C(=O)C2=C1CCCC2=O	ZINC000100981792	211394977	/nfs/dbraw/zinc/39/49/77/211394977.db2.gz	CLGGCAIEFZNAPP-QHCPKHFHSA-N	-1	3	396.442	5.169	1	30		GKEFHM
CO[C@]1(c2cc(F)cc(Sc3ccc(/C(C)=N/[O-])cc3)c2)CCO[C@@H](C)C1	ZINC000028761131	207348643	/nfs/dbraw/zinc/34/86/43/207348643.db2.gz	PKSYYDVTKCWIMK-QJLXOANVSA-N	-1	3	389.492	5.216	1	30		GKEFHM
COc1ccc2cc(-c3cc4cc([C@@H](C)N([O-])C(C)=O)ccc4o3)ccc2c1	ZINC000013738948	210085576	/nfs/dbraw/zinc/08/55/76/210085576.db2.gz	LWSNDAYNVFVPSH-CQSZACIVSA-N	-1	3	375.424	5.560	1	30		GKEFHM
CCCCCCCCCCCCCCc1ccc(Oc2ccccc2)c([O-])c1	ZINC000014961120	204548346	/nfs/dbraw/zinc/54/83/46/204548346.db2.gz	MLHTXTSULWDPMA-UHFFFAOYSA-N	-1	3	382.588	8.428	1	30		GKEFHM
C=C(CC[C@H]1[C@@H](C)CCCC1(C)C)[C@@H](O)Cc1c([O-])c(C=O)c(C)cc1OC	ZINC000066099045	209136322	/nfs/dbraw/zinc/13/63/22/209136322.db2.gz	YBMICEMJFVKQDC-JHVJFLLYSA-N	-1	3	388.548	5.224	1	30		GKEFHM
C=CCc1cc(/C=N/C2CCCCC2)c([O-])c(-c2ccc(O)c(CC=C)c2)c1	ZINC000043063021	205082620	/nfs/dbraw/zinc/08/26/20/205082620.db2.gz	LBMNWZJTXKBQSD-YZSQISJMSA-N	-1	3	375.512	5.973	1	30		GKEFHM
O=[N+]([O-])c1ccc(/N=C(/Cc2ccc(Cl)cc2)c2ccc(O)cc2[O-])cc1	ZINC000049035339	205125176	/nfs/dbraw/zinc/12/51/76/205125176.db2.gz	LWDLZPMSYZWKQO-QOCHGBHMSA-N	-1	3	382.803	5.023	1	30		GKEFHM
CC(C)=CCC[C@@]1(C)C=Cc2c([O-])c(/C=C/C(=O)c3ccc(C)cc3)ccc2O1	ZINC000169337374	222535788	/nfs/dbraw/zinc/53/57/88/222535788.db2.gz	FPFNTHABKCYWRX-PUHSMXRQSA-N	-1	3	388.507	6.507	1	30		GKEFHM
O=C(CCCCCCc1ncc(-c2ccc(-c3ccc(Cl)cc3)cc2)o1)N[O-]	ZINC000013554051	581102024	/nfs/dbraw/zinc/10/20/24/581102024.db2.gz	GKBWWQHTKOYJBI-UHFFFAOYSA-N	-1	3	398.890	5.660	1	30		GKEFHM
[O-]/N=C/c1nn(-c2ccc(F)cc2)c2c1CCC[C@@H]2Cc1cccc2ccccc21	ZINC000026574161	204846169	/nfs/dbraw/zinc/84/61/69/204846169.db2.gz	PJOLPYOKIFEAAE-BWJYWGHISA-N	-1	3	399.469	5.635	1	30		GKEFHM
CCCCCCCCCCCCCC[NH2+][C@@H]1CCCC[C@@H]1CP(=O)([O-])[O-]	ZINC000036178373	205008722	/nfs/dbraw/zinc/00/87/22/205008722.db2.gz	YNUQWTWRORYOFY-NHCUHLMSSA-N	-1	3	389.561	6.014	1	30		GKEFHM
COc1ccc2cc(-c3cc4cc([C@H](C)N([O-])C(C)=O)ccc4o3)ccc2c1	ZINC000013738949	210086632	/nfs/dbraw/zinc/08/66/32/210086632.db2.gz	LWSNDAYNVFVPSH-AWEZNQCLSA-N	-1	3	375.424	5.560	1	30		GKEFHM
C=CCc1ccc(O)c(-c2cc(CC=C)c([O-])c(-c3cc(CC=C)ccc3O)c2)c1	ZINC000005157916	291144084	/nfs/dbraw/zinc/14/40/84/291144084.db2.gz	CFWKXAWFAQXEAK-UHFFFAOYSA-N	-1	3	398.502	6.323	1	30	biogenic,in-vitro	GKEFHM
CCCCCCCCCc1ccc([C@H]2CC[C@H](CCP(=O)([O-])[O-])[NH2+]2)cc1	ZINC000036178336	205008498	/nfs/dbraw/zinc/00/84/98/205008498.db2.gz	IILANYBHYYNGJK-NHCUHLMSSA-N	-1	3	381.497	5.341	1	30		GKEFHM
O=C(Cc1ccc2ccccc2c1)[C@@H]1c2cccc([O-])c2C(=O)C2=C1CCCC2=O	ZINC000101349352	208392087	/nfs/dbraw/zinc/39/20/87/208392087.db2.gz	QDHVKKLUQXLMSC-HSZRJFAPSA-N	-1	3	396.442	5.169	1	30		GKEFHM