smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[O-]c1c(Cl)cc(Cl)cc1/C=N\CCn1cccn1	ZINC000096908573	185128324	/nfs/dbraw/zinc/12/83/24/185128324.db2.gz	ZYEYGCJFMPCHGR-NVNXTCNLSA-N	-1	0	284.146	3.015	1	30		CGEFRM
Cc1ccc(CC2=C([O-])c3ccccc3C(=O)C2=O)o1	ZINC000040584401	174345823	/nfs/dbraw/zinc/34/58/23/174345823.db2.gz	XXWADEVWQDEJFW-UHFFFAOYSA-N	-1	0	268.268	3.022	1	30		CGEFRM
O=C([O-])CCc1ccc(C#Cc2ccc(Cl)nc2)cc1	ZINC000072117077	176318883	/nfs/dbraw/zinc/31/88/83/176318883.db2.gz	YGQNAZNEBOVTPW-UHFFFAOYSA-N	-1	0	285.730	3.152	1	30		CGEFRM
CCCCCCCCC[C@@H]1C[C@@H](C(=O)[O-])C(=O)O1	ZINC000095618110	571797124	/nfs/dbraw/zinc/79/71/24/571797124.db2.gz	DKQLZKCYTLXNBN-NEPJUHHUSA-N	-1	0	256.342	3.143	1	30	endogenous,in-man	CGEFRM
Cc1ccc(C#N)c(C#Cc2ccc(CCC(=O)[O-])cc2)c1	ZINC000095597190	185015746	/nfs/dbraw/zinc/01/57/46/185015746.db2.gz	HFVAAKVWHZRPIK-UHFFFAOYSA-N	-1	0	289.334	3.284	1	30		CGEFRM
CC(=O)c1ccccc1C#Cc1ccc(CCC(=O)[O-])cc1	ZINC000095594670	185014643	/nfs/dbraw/zinc/01/46/43/185014643.db2.gz	ZOXPBDVUXQZFJD-UHFFFAOYSA-N	-1	0	292.334	3.306	1	30		CGEFRM
C=CCc1ccc(OC)c(-c2cc(C=O)cc(O)c2[O-])c1	ZINC000096909630	185129453	/nfs/dbraw/zinc/12/94/53/185129453.db2.gz	XUHOPCGXTWWZNK-UHFFFAOYSA-N	-1	0	284.311	3.314	1	30		CGEFRM
CCCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)[O-]	ZINC000044306240	175162051	/nfs/dbraw/zinc/16/20/51/175162051.db2.gz	XXZJGUIDIPCQOC-DGCLKSJQSA-N	-1	0	268.353	3.310	1	30		CGEFRM
CC1(C)[C@H]2CC3=C(C(=O)[O-])[C@H](C=O)[C@H]4C=CC[C@H](CC2)[C@]341	ZINC000085549134	560072100	/nfs/dbraw/zinc/07/21/00/560072100.db2.gz	JUYYVZKWPITGRQ-QMQUXMOJSA-N	-1	0	286.371	3.215	1	30	biogenic,in-vitro	CGEFRM
N#Cc1c(=O)[n-]c(-c2ccsc2)cc1-c1ccccc1O	ZINC000045321177	175359085	/nfs/dbraw/zinc/35/90/85/175359085.db2.gz	AFUPHXBFJOGFIF-UHFFFAOYSA-N	-1	0	294.335	3.348	1	30		CGEFRM
N#CCc1cccc(C#Cc2ccc(CCC(=O)[O-])cc2)c1	ZINC000095597922	185015252	/nfs/dbraw/zinc/01/52/52/185015252.db2.gz	YACSHFLSGKPHKH-UHFFFAOYSA-N	-1	0	289.334	3.170	1	30		CGEFRM
O=C(/C=C/c1ccc(O)c(O)c1)c1cc2ccoc2cc1[O-]	ZINC000103277205	185824418	/nfs/dbraw/zinc/82/44/18/185824418.db2.gz	SNMGTTXBAOGJMK-HNQUOIGGSA-N	-1	0	296.278	3.446	1	30		CGEFRM
CCc1ccc(/C=C/C(=O)c2ccc(N)cc2[O-])cc1	ZINC000096914964	185129502	/nfs/dbraw/zinc/12/95/02/185129502.db2.gz	VRPWGPDXIZXSOW-JXMROGBWSA-N	-1	0	267.328	3.433	1	30		CGEFRM
N#Cc1c(=O)[n-]sc1Nc1nc2ccc(F)cc2s1	ZINC000028707491	171570726	/nfs/dbraw/zinc/57/07/26/171570726.db2.gz	OTHBJYMPBXHMIK-UHFFFAOYSA-N	-1	0	292.320	3.213	1	30		CGEFRM
CCCCCCCCC[C@@H]1C[C@H](C(=O)[O-])C(=O)O1	ZINC000095618108	571797136	/nfs/dbraw/zinc/79/71/36/571797136.db2.gz	DKQLZKCYTLXNBN-VXGBXAGGSA-N	-1	0	256.342	3.143	1	30	endogenous,in-man	CGEFRM
Nc1ccc(C(=O)/C=C/c2ccc(F)cc2)c([O-])c1	ZINC000096914994	185128935	/nfs/dbraw/zinc/12/89/35/185128935.db2.gz	MEYPBAPJIZHUNZ-FPYGCLRLSA-N	-1	0	257.264	3.010	1	30		CGEFRM
C=CCCCCCCCC#CC#CCOCC(=O)[O-]	ZINC000005157635	170071916	/nfs/dbraw/zinc/07/19/16/170071916.db2.gz	ODJULCBAODTNBX-UHFFFAOYSA-N	-1	0	262.349	3.011	1	30		CGEFRM
[O-]/N=C/c1c(O)ccc(-c2ccc(O)c(F)c2)c1Cl	ZINC000071294751	176112148	/nfs/dbraw/zinc/11/21/48/176112148.db2.gz	CWBFECUIDZXHBY-OMCISZLKSA-N	-1	0	281.670	3.365	1	30	in-vitro	CGEFRM
CCCCCCCn1cc(CCCCCC(=O)[O-])nn1	ZINC000096907393	185127839	/nfs/dbraw/zinc/12/78/39/185127839.db2.gz	JGBJJBGLTCPZNK-UHFFFAOYSA-N	-1	0	281.400	3.436	1	30		CGEFRM
C[C@@]12C=CC(=O)C=C1CC[C@H]1C[C@@](C)(C(=O)[O-])CC[C@H]12	ZINC000027731918	171530499	/nfs/dbraw/zinc/53/04/99/171530499.db2.gz	DDZURXJVPLPTGI-WGHIXYSZSA-N	-1	0	274.360	3.359	1	30		CGEFRM
C=CC[C@@]1(C(=O)[O-])CCc2c1[nH]c1c2c(C#N)ccc1F	ZINC000038236417	174137714	/nfs/dbraw/zinc/13/77/14/174137714.db2.gz	GBRSGCDWLVKGNZ-MRXNPFEDSA-N	-1	0	284.290	3.023	1	30		CGEFRM
N#Cc1cccc(-c2cc(Cl)ccc2OCC(=O)[O-])c1	ZINC000071334037	176126350	/nfs/dbraw/zinc/12/63/50/176126350.db2.gz	LKVOYKPVSRJIAP-UHFFFAOYSA-N	-1	0	287.702	3.342	1	30		CGEFRM
Cc1ccc(C=NNc2cccc(C(=O)[O-])c2)s1	ZINC000013133306	170535358	/nfs/dbraw/zinc/53/53/58/170535358.db2.gz	HOOITILMBYHXIK-ZSOIEALJSA-N	-1	0	260.318	3.201	1	30		CGEFRM
C#Cc1c2cc(C(=O)[O-])c(O)cc2n(C)c1-c1ccccc1	ZINC000045385089	175372333	/nfs/dbraw/zinc/37/23/33/175372333.db2.gz	KITBACSQDSZRCY-UHFFFAOYSA-N	-1	0	291.306	3.230	1	30		CGEFRM
O=C([O-])CCc1ccc(C#Cc2ccc(F)cc2)cc1	ZINC000095595463	185013515	/nfs/dbraw/zinc/01/35/15/185013515.db2.gz	NSEOPZUSKUWNSG-UHFFFAOYSA-N	-1	0	268.287	3.243	1	30		CGEFRM
CC1=C(C)C(=O)C([C@@H](C)CCCCCC(=O)[O-])=C(C)C1=O	ZINC000044222006	175154719	/nfs/dbraw/zinc/15/47/19/175154719.db2.gz	GXYYBDMYLBELNJ-JTQLQIEISA-N	-1	0	292.375	3.462	1	30		CGEFRM
CC(C)(C)c1ccc(C[C@@H](CS)C(=O)[O-])cc1	ZINC000026949032	171503869	/nfs/dbraw/zinc/50/38/69/171503869.db2.gz	OLBFOQKWIQTPIZ-NSHDSACASA-N	-1	0	252.379	3.157	1	30		CGEFRM
CCCCCCCCC[C@H]1C[C@@H](C(=O)[O-])C(=O)O1	ZINC000095618111	571797204	/nfs/dbraw/zinc/79/72/04/571797204.db2.gz	DKQLZKCYTLXNBN-RYUDHWBXSA-N	-1	0	256.342	3.143	1	30	endogenous,in-man	CGEFRM
O=C([O-])c1ccc(C=NNc2ccc(F)cc2F)cc1	ZINC000033676343	304232602	/nfs/dbraw/zinc/23/26/02/304232602.db2.gz	TTWUQQLVIUQQFT-IUXPMGMMSA-N	-1	0	276.242	3.109	1	30		CGEFRM
C[C@H](C(=O)[O-])c1ccc([C@@H]2CCC/C(=N\O)C2)cc1	ZINC000031297700	171634955	/nfs/dbraw/zinc/63/49/55/171634955.db2.gz	IQPPOXSMSDPZKU-HROJQTLVSA-N	-1	0	261.321	3.363	1	30	in-vitro	CGEFRM
C[C@H](C=O)CC[C@H](O)CCCCCCC/C=C/C(=O)[O-]	ZINC000085510591	560073963	/nfs/dbraw/zinc/07/39/63/560073963.db2.gz	QNJHWYSAKHZUJL-AZHOBDGFSA-N	-1	0	284.396	3.334	1	30	biogenic,in-vitro	CGEFRM
CCC[C@]1(C(=O)[O-])CCc2c1[nH]c1c2c(C#N)ccc1F	ZINC000036350384	172624852	/nfs/dbraw/zinc/62/48/52/172624852.db2.gz	CYFCIXPSJVHSMX-INIZCTEOSA-N	-1	0	286.306	3.247	1	30		CGEFRM
N#Cc1ccc(OCC(=O)[O-])c(C2CCCCC2)c1	ZINC000028948335	171581535	/nfs/dbraw/zinc/58/15/35/171581535.db2.gz	YLYPWLBTNPRZEM-UHFFFAOYSA-N	-1	0	259.305	3.069	1	30	in-vivo	CGEFRM
CC(C)=CC(=O)c1cc([C@H](C)OC(C)=O)ccc1[O-]	ZINC000013306642	560213993	/nfs/dbraw/zinc/21/39/93/560213993.db2.gz	OMEOWFVOQASFOM-JTQLQIEISA-N	-1	0	262.305	3.165	1	30	biogenic,in-vitro	CGEFRM
Nc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)c([O-])c1	ZINC000096914969	185129439	/nfs/dbraw/zinc/12/94/39/185129439.db2.gz	VOJCRYJUMPFEFY-VMPITWQZSA-N	-1	0	278.311	3.352	1	30		CGEFRM
O=C1c2ccccc2[N-]C1=C1C(=O)c2ccccc2C1=O	ZINC000006529695	170210592	/nfs/dbraw/zinc/21/05/92/170210592.db2.gz	BAKONHLLIOUFIF-UHFFFAOYSA-N	-1	0	275.263	3.121	1	30	aggregator	CGEFRM
C=C(C(=O)[O-])[C@@H]1CC[C@H](C)[C@@H]2CCC(=O)[C@]2(C)C1	ZINC000085492154	560075245	/nfs/dbraw/zinc/07/52/45/560075245.db2.gz	CRXWIWHBLVNJSP-XDYICZGBSA-N	-1	0	250.338	3.049	1	30	biogenic,in-vitro	CGEFRM
N#CCc1ccccc1C#Cc1ccc(CCC(=O)[O-])cc1	ZINC000095593823	185014564	/nfs/dbraw/zinc/01/45/64/185014564.db2.gz	AMKACOPNIVQTHQ-UHFFFAOYSA-N	-1	0	289.334	3.170	1	30		CGEFRM
COCc1cccc(C#Cc2ccc(CCC(=O)[O-])cc2)c1	ZINC000095595570	185015605	/nfs/dbraw/zinc/01/56/05/185015605.db2.gz	VZDCITJDLMKGDH-UHFFFAOYSA-N	-1	0	294.350	3.250	1	30		CGEFRM
O=C([O-])c1cccc2c1C(=NNc1ccccc1)CC2	ZINC000006019957	170169303	/nfs/dbraw/zinc/16/93/03/170169303.db2.gz	TYTVKQWPOAZVCQ-NBVRZTHBSA-N	-1	0	266.300	3.147	1	30		CGEFRM
CCCCCCCC[C@@H](C[P@@](=O)([O-])[C@@H](C)[NH3+])C(=O)[O-]	ZINC000038154643	174134408	/nfs/dbraw/zinc/13/44/08/174134408.db2.gz	OWSWHFVHBUVQOR-RYUDHWBXSA-N	-1	0	293.344	3.013	1	30		CGEFRM
Cc1cccc(N=Nc2c([O-])c3ccccc3[nH]c2=O)c1	ZINC000096910613	185129270	/nfs/dbraw/zinc/12/92/70/185129270.db2.gz	MXGWVZLEAZTZFU-RGEXLXHISA-N	-1	0	279.299	3.247	1	30		CGEFRM
C[C@@H]1CC[C@@H]2CC3=C(C(=O)[O-])[C@@H](C=O)C[C@@]31C2(C)C	ZINC000085549128	560072131	/nfs/dbraw/zinc/07/21/31/560072131.db2.gz	OIUIPSRMLULVKQ-IIHVQRNFSA-N	-1	0	262.349	3.049	1	30	biogenic,in-vitro	CGEFRM
C=C(C)[C@@H](O)Cc1cc(C(=O)[O-])cc(CC=C(C)C)c1O	ZINC000040977104	174444436	/nfs/dbraw/zinc/44/44/36/174444436.db2.gz	XARKMPGLVZWUBR-HNNXBMFYSA-N	-1	0	290.359	3.079	1	30		CGEFRM
C/C1=C\CC[C@H](C(=O)[O-])CCC(C)(C)/C=C/C1=O	ZINC000095914117	290860008	/nfs/dbraw/zinc/86/00/08/290860008.db2.gz	GALFZAGSUZFYSE-UIZYFNENSA-N	-1	0	250.338	3.359	1	30	biogenic,in-vitro	CGEFRM
CC1(C)[C@H]2CC3=C(C(=O)[O-])[C@@H](C=O)[C@@H]4CCC[C@H](CC2)[C@]341	ZINC000085549138	290862465	/nfs/dbraw/zinc/86/24/65/290862465.db2.gz	YEUSMHUIBDVUAY-HUJGMYITSA-N	-1	0	288.387	3.439	1	30	biogenic,in-vitro	CGEFRM
Cc1ccc(SCC([O-])=C2C(=O)CCCC2=O)cc1	ZINC000005504048	170105525	/nfs/dbraw/zinc/10/55/25/170105525.db2.gz	ODLGDYKUTWJMIO-UHFFFAOYSA-N	-1	0	276.357	3.221	1	30		CGEFRM
C=C[C@]1(C)C[C@H](C)C[C@H](C)[C@H]1c1c(O)ccn([O-])c1=O	ZINC000038816217	174156326	/nfs/dbraw/zinc/15/63/26/174156326.db2.gz	RUYMPIIPQAXOTF-PSHZPRKYSA-N	-1	0	277.364	3.133	1	30		CGEFRM
O=C1c2ccccc2C(=O)C(Sc2ccccc2)=C1[O-]	ZINC000004877683	170035798	/nfs/dbraw/zinc/03/57/98/170035798.db2.gz	GVWFPVOPAZNSSL-UHFFFAOYSA-N	-1	0	282.320	3.471	1	30		CGEFRM
CCCCCCCCCCCCC(=O)NCC(=O)[O-]	ZINC000085589958	179100410	/nfs/dbraw/zinc/10/04/10/179100410.db2.gz	BTHNNPTZHGZNAO-UHFFFAOYSA-N	-1	0	271.401	3.498	1	30	endogenous,in-man	CGEFRM
Cc1ccc([O-])c(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)c1	ZINC000027198871	171509817	/nfs/dbraw/zinc/50/98/17/171509817.db2.gz	MWMAOSUDKOSFOB-ZZXKWVIFSA-N	-1	0	273.244	3.098	1	30		CGEFRM
C[C@@H](C(=O)[O-])c1ccc([C@@H]2CCC/C(=N\O)C2)cc1	ZINC000031297697	171634533	/nfs/dbraw/zinc/63/45/33/171634533.db2.gz	IQPPOXSMSDPZKU-VQELCNKJSA-N	-1	0	261.321	3.363	1	30	in-vitro	CGEFRM
COc1cc(O)cc([O-])c1C(=O)/C=C/c1ccc(F)cc1	ZINC000045339125	175361149	/nfs/dbraw/zinc/36/11/49/175361149.db2.gz	ROKRINPAINFXQK-QPJJXVBHSA-N	-1	0	288.274	3.142	1	30		CGEFRM
COc1cc(O)cc([O-])c1C(=O)/C=C/c1ccc(C)cc1	ZINC000045354666	175361976	/nfs/dbraw/zinc/36/19/76/175361976.db2.gz	AKMLJGLXRDIUIP-BQYQJAHWSA-N	-1	0	284.311	3.311	1	30		CGEFRM
CCCCCCCCCCCS(=O)(=O)CC(=O)[O-]	ZINC000095919310	560054482	/nfs/dbraw/zinc/05/44/82/560054482.db2.gz	IRXGVINFXKCUGD-UHFFFAOYSA-N	-1	0	278.414	3.017	1	30	biogenic,in-vitro	CGEFRM
CCOc1ccc(/C=C/C(=O)c2ccc(N)cc2[O-])cc1	ZINC000096914991	185129492	/nfs/dbraw/zinc/12/94/92/185129492.db2.gz	RUUQZQTXQZKGNW-BJMVGYQFSA-N	-1	0	283.327	3.269	1	30		CGEFRM
O=C([O-])c1ccc(/C=N/Oc2cc(F)cc(F)c2)cc1	ZINC000013611122	170569527	/nfs/dbraw/zinc/56/95/27/170569527.db2.gz	PLGMZOTUYREITK-CAOOACKPSA-N	-1	0	277.226	3.076	1	30		CGEFRM
COc1cc(O)cc([O-])c1C(=O)/C=C/c1ccccc1F	ZINC000045339127	175361166	/nfs/dbraw/zinc/36/11/66/175361166.db2.gz	RVFUULXFSQJTTA-VOTSOKGWSA-N	-1	0	288.274	3.142	1	30		CGEFRM
C#Cc1cc(NC(=O)c2cc(Cl)ccc2[O-])ccc1F	ZINC000095574559	185010650	/nfs/dbraw/zinc/01/06/50/185010650.db2.gz	MRLSVABNXWLECU-UHFFFAOYSA-N	-1	0	289.693	3.418	1	30		CGEFRM
O=C([O-])c1ccccc1/N=C/C(=O)c1cccs1	ZINC000031821239	171648717	/nfs/dbraw/zinc/64/87/17/171648717.db2.gz	XEKNOZQMRONQBI-RIYZIHGNSA-N	-1	0	259.286	3.032	1	30		CGEFRM
COCc1ccccc1C#Cc1ccc(CCC(=O)[O-])cc1	ZINC000095596325	185014975	/nfs/dbraw/zinc/01/49/75/185014975.db2.gz	DBVOABRZGMEPAH-UHFFFAOYSA-N	-1	0	294.350	3.250	1	30		CGEFRM
O=C([O-])c1ccc(N=CC2=NC(c3ccco3)OC2=O)cc1	ZINC000006097007	170176021	/nfs/dbraw/zinc/17/60/21/170176021.db2.gz	UXNQAVINNBPMOZ-LZYBPNLTSA-N	-1	0	298.254	3.089	1	30		CGEFRM
CC(C)(Sc1nc2cc(C#N)ccc2s1)C(=O)[O-]	ZINC000045299607	175355022	/nfs/dbraw/zinc/35/50/22/175355022.db2.gz	IEMWJRJDDDKIJP-UHFFFAOYSA-N	-1	0	278.358	3.123	1	30		CGEFRM
C=CC[C@]1(C(=O)[O-])CCc2c1[nH]c1c2c(C#N)ccc1F	ZINC000038236415	174137543	/nfs/dbraw/zinc/13/75/43/174137543.db2.gz	GBRSGCDWLVKGNZ-INIZCTEOSA-N	-1	0	284.290	3.023	1	30		CGEFRM
C=C(C)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl	ZINC000039220253	174166397	/nfs/dbraw/zinc/16/63/97/174166397.db2.gz	TVKLLXNEHBAUQE-UHFFFAOYSA-N	-1	0	289.114	3.216	1	30		CGEFRM
CC(C)(Sc1nc2ccc(C#N)cc2s1)C(=O)[O-]	ZINC000045285479	175353725	/nfs/dbraw/zinc/35/37/25/175353725.db2.gz	VDKCNYFWIGYMOJ-UHFFFAOYSA-N	-1	0	278.358	3.123	1	30		CGEFRM
O=C([O-])CCc1ccc(C#Cc2cccnc2Cl)cc1	ZINC000072117076	176318723	/nfs/dbraw/zinc/31/87/23/176318723.db2.gz	IVDQQFPGYPIMBR-UHFFFAOYSA-N	-1	0	285.730	3.152	1	30		CGEFRM
CCCCCCCCC[C@H]1C[C@H](C(=O)[O-])C(=O)O1	ZINC000095618109	571797237	/nfs/dbraw/zinc/79/72/37/571797237.db2.gz	DKQLZKCYTLXNBN-NWDGAFQWSA-N	-1	0	256.342	3.143	1	30	endogenous,in-man	CGEFRM
Cc1c(Cl)nccc1C#Cc1ccc(CCC(=O)[O-])cc1	ZINC000072118686	176319276	/nfs/dbraw/zinc/31/92/76/176319276.db2.gz	NHZBUMAJMQFDNT-UHFFFAOYSA-N	-1	0	299.757	3.460	1	30		CGEFRM
COc1ccc(/C=C/C(=O)c2ccc(O)cc2)c(O)c1	ZINC000213818556	560044159	/nfs/dbraw/zinc/04/41/59/560044159.db2.gz	LOUBKMCKRZABQN-WEVVVXLNSA-N	-1	0	270.284	3.003	1	30	biogenic	CGEFRM
Cc1ccc(C#N)cc1C#Cc1ccc(CCC(=O)[O-])cc1	ZINC000095595665	185015293	/nfs/dbraw/zinc/01/52/93/185015293.db2.gz	CFTAXOJAPNAVID-UHFFFAOYSA-N	-1	0	289.334	3.284	1	30		CGEFRM
CCC[C@@]1(C(=O)[O-])CCc2c1[nH]c1c2c(C#N)ccc1C	ZINC000034657444	171850487	/nfs/dbraw/zinc/85/04/87/171850487.db2.gz	GXCUYACJTXNSGX-QGZVFWFLSA-N	-1	0	282.343	3.417	1	30		CGEFRM
CCCSCC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000095593941	185014549	/nfs/dbraw/zinc/01/45/49/185014549.db2.gz	SPHXXKPHIDZQBP-UHFFFAOYSA-N	-1	0	262.330	3.021	1	30		CGEFRM
Cc1ccccc1C#Cc1ccc(/C=C/C(=O)[O-])cc1	ZINC000095593433	185014653	/nfs/dbraw/zinc/01/46/53/185014653.db2.gz	XRUQLFMNOXLOOH-ACCUITESSA-N	-1	0	262.308	3.493	1	30		CGEFRM
N#Cc1ccc(-c2csc(=NN=Cc3ccco3)[nH]2)cc1	ZINC000095572385	185010673	/nfs/dbraw/zinc/01/06/73/185010673.db2.gz	LWUULZNJVZBDGT-MFOYZWKCSA-N	-1	0	294.339	3.143	1	30		CGEFRM
CC(=NNc1ccc(Cl)c(C(=O)[O-])c1)c1ccc[nH]1	ZINC000005445730	170099722	/nfs/dbraw/zinc/09/97/22/170099722.db2.gz	AYJHJSHUPHLAEL-LZYBPNLTSA-N	-1	0	277.711	3.202	1	30		CGEFRM
O=C([O-])c1cccc(O/N=C/c2cc(F)cc(F)c2)c1	ZINC000013610979	170569338	/nfs/dbraw/zinc/56/93/38/170569338.db2.gz	UJQUAYGIZOOACN-CAOOACKPSA-N	-1	0	277.226	3.076	1	30		CGEFRM
Cc1ccc(/C=C/C(=O)c2ccc(N(C)C)cc2[O-])o1	ZINC000096914979	185129162	/nfs/dbraw/zinc/12/91/62/185129162.db2.gz	CXFADWSMBPRWFM-VQHVLOKHSA-N	-1	0	271.316	3.256	1	30		CGEFRM
C=C(C)C#Cc1c(O)cc(CC=C(C)C)c(O)c1C(=O)[O-]	ZINC000095910641	560058545	/nfs/dbraw/zinc/05/85/45/560058545.db2.gz	FAWGSDFLHWQPQY-UHFFFAOYSA-N	-1	0	286.327	3.232	1	30	biogenic,in-vitro	CGEFRM
CCCCCCCC[C@H]1OC(=O)C(C)(C)[C@@H]1C(=O)[O-]	ZINC000044352091	175166329	/nfs/dbraw/zinc/16/63/29/175166329.db2.gz	WJJMIOAJFGUYLP-NEPJUHHUSA-N	-1	0	270.369	3.389	1	30		CGEFRM
O=C([O-])[C@H]1C[C@@H]1c1ccc(C#Cc2ccccc2)cc1	ZINC000095596645	185014886	/nfs/dbraw/zinc/01/48/86/185014886.db2.gz	PIIRJPYVGURZDE-SJORKVTESA-N	-1	0	262.308	3.275	1	30		CGEFRM
C=C(CCC)C(=O)c1ccc(OCC(=O)[O-])c(C)c1C	ZINC000028713767	171571948	/nfs/dbraw/zinc/57/19/48/171571948.db2.gz	ZEGAWHKFIJVIQD-UHFFFAOYSA-N	-1	0	276.332	3.306	1	30		CGEFRM
N#Cc1cccc(COc2ccc(CCC(=O)[O-])cc2)c1	ZINC000071318704	176122237	/nfs/dbraw/zinc/12/22/37/176122237.db2.gz	YKKZNRIWXKPTPW-UHFFFAOYSA-N	-1	0	281.311	3.154	1	30		CGEFRM
C#Cc1c2cc(C(=O)[O-])c(O)cc2oc1-c1ccccc1	ZINC000095596666	185015730	/nfs/dbraw/zinc/01/57/30/185015730.db2.gz	BGKWXWITXXDDOF-UHFFFAOYSA-N	-1	0	278.263	3.485	1	30		CGEFRM
Cc1ccc(/C=C/C(=O)c2ccc(N)cc2[O-])s1	ZINC000096914990	185129097	/nfs/dbraw/zinc/12/90/97/185129097.db2.gz	SJIMDPYKRMGMJJ-FNORWQNLSA-N	-1	0	259.330	3.240	1	30		CGEFRM
O=C([O-])CCCc1ccc(C#Cc2ccccc2)cc1	ZINC000095593842	185014541	/nfs/dbraw/zinc/01/45/41/185014541.db2.gz	MRRVIIWBTOHOHH-UHFFFAOYSA-N	-1	0	264.324	3.494	1	30		CGEFRM
CCCCCCCCCn1cc(CCCC(=O)[O-])nn1	ZINC000096907392	185128143	/nfs/dbraw/zinc/12/81/43/185128143.db2.gz	ROKQODYDVSRAER-UHFFFAOYSA-N	-1	0	281.400	3.436	1	30		CGEFRM
CC1=C(C)C(=O)C([C@H](C)CCCCCC(=O)[O-])=C(C)C1=O	ZINC000101494605	185741867	/nfs/dbraw/zinc/74/18/67/185741867.db2.gz	GXYYBDMYLBELNJ-SNVBAGLBSA-N	-1	0	292.375	3.462	1	30		CGEFRM
Cc1ccc(/C=N\c2ccc(C(=O)[O-])c(O)c2)cc1	ZINC000105950120	186094902	/nfs/dbraw/zinc/09/49/02/186094902.db2.gz	JKSDUQLAPPRUFO-SXGWCWSVSA-N	-1	0	255.273	3.149	1	30		CGEFRM
Cc1cc([O-])c(C(=O)/C=C/c2cccc(Cl)c2)c(=O)o1	ZINC000005296405	170083985	/nfs/dbraw/zinc/08/39/85/170083985.db2.gz	ATEAHNMIZFQBEQ-AATRIKPKSA-N	-1	0	290.702	3.203	1	30		CGEFRM
O=C([O-])CCc1ccc(C#Cc2cccc([N+](=O)[O-])c2)cc1	ZINC000040422611	174258322	/nfs/dbraw/zinc/25/83/22/174258322.db2.gz	WZZRPEXBKOTHTN-UHFFFAOYSA-N	-1	0	295.294	3.012	1	30		CGEFRM
C=CCc1cc(-c2cc(C=O)ccc2[O-])ccc1O	ZINC000014585163	560222557	/nfs/dbraw/zinc/22/25/57/560222557.db2.gz	GTEXHGPQCNGASJ-UHFFFAOYSA-N	-1	0	254.285	3.306	1	30	biogenic,in-vitro	CGEFRM
COc1ccccc1C#Cc1ccc(CCC(=O)[O-])cc1	ZINC000095593097	185013602	/nfs/dbraw/zinc/01/36/02/185013602.db2.gz	RDIKOIHDSBIQFU-UHFFFAOYSA-N	-1	0	280.323	3.112	1	30		CGEFRM
COc1cc(/C=N/c2cccc(C)c2)c([O-])c([N+](=O)[O-])c1	ZINC000004990843	170050711	/nfs/dbraw/zinc/05/07/11/170050711.db2.gz	GGHCMHWMFCUEDZ-CXUHLZMHSA-N	-1	0	286.287	3.368	1	30		CGEFRM
CCCCCCCC[C@H](C[P@@](=O)([O-])[C@@H](C)[NH3+])C(=O)[O-]	ZINC000038154644	174134486	/nfs/dbraw/zinc/13/44/86/174134486.db2.gz	OWSWHFVHBUVQOR-NWDGAFQWSA-N	-1	0	293.344	3.013	1	30		CGEFRM
[O-]/N=C(\CSc1ccccc1)c1cccc(O)c1	ZINC000095580395	185010898	/nfs/dbraw/zinc/01/08/98/185010898.db2.gz	CEHZWJYAGWXBSE-CCEZHUSRSA-N	-1	0	259.330	3.363	1	30		CGEFRM
N#Cc1ccc(-c2cc(=O)c3c([O-])cccc3o2)cc1	ZINC000068267300	526581225	/nfs/dbraw/zinc/58/12/25/526581225.db2.gz	ABQVAYHSMQNMOL-UHFFFAOYSA-N	-1	0	263.252	3.037	1	30		CGEFRM
O=C([O-])C(=O)CC(=O)CCc1ccc(Cl)c(Cl)c1	ZINC000101051691	581101973	/nfs/dbraw/zinc/10/19/73/581101973.db2.gz	ZOKKMTGQTGJMHI-WDZFZDKYSA-N	-1	0	289.114	3.022	1	30		CGEFRM
COc1cccc(C#Cc2ccc(CCC(=O)[O-])cc2)c1	ZINC000095595054	185014465	/nfs/dbraw/zinc/01/44/65/185014465.db2.gz	HENHBVFTOYQCOC-UHFFFAOYSA-N	-1	0	280.323	3.112	1	30		CGEFRM