smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCc1cccc(CN=Nc2ccc3ccccc3n2)c1O	ZINC000004116129	181075569	/nfs/dbraw/zinc/07/55/69/181075569.db2.gz	UGULIDAOBZKPGF-DEDYPNTBSA-N	-1	1	303.365	4.115	50	30		DIEAMM
C=CCn1c(COc2ccc3ccccc3c2C)n[n-]c1=S	ZINC000005488473	181249014	/nfs/dbraw/zinc/24/90/14/181249014.db2.gz	LHIZGDIXWGPSIG-UHFFFAOYSA-N	-1	1	311.410	4.167	50	30		DIEAMM
C=CCn1c(COc2ccccc2-c2ccccc2)n[n-]c1=S	ZINC000006054432	519189075	/nfs/dbraw/zinc/18/90/75/519189075.db2.gz	XNCJERXKKKDMPY-UHFFFAOYSA-N	-1	1	323.421	4.373	50	30		DIEAMM
O=C1C(=O)C(c2ccc(Cl)c(Cl)c2)=C([O-])c2ccccc21	ZINC000000494989	563650937	/nfs/dbraw/zinc/65/09/37/563650937.db2.gz	KOPGBYAZNORKRP-UHFFFAOYSA-N	-1	1	319.143	4.342	50	30		DIEAMM
C=CCSc1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000007709646	563918101	/nfs/dbraw/zinc/91/81/01/563918101.db2.gz	UZBRWFFZJRIGPP-UHFFFAOYSA-N	-1	1	319.451	4.074	50	30		DIEAMM
O=C(/C=C\c1ccc(Br)cc1F)c1ccc([O-])cc1	ZINC000033474171	1052781179	/nfs/dbraw/zinc/78/11/79/1052781179.db2.gz	GPUQUQPXBYDBCE-YWEYNIOJSA-N	-1	1	321.145	4.190	50	30		DIEAMM
O=C(/C=C/c1cccc(Br)c1)c1ccc([O-])cc1	ZINC000013141389	1056559323	/nfs/dbraw/zinc/55/93/23/1056559323.db2.gz	UKVXNYBDWNLOLW-RUDMXATFSA-N	-1	1	303.155	4.051	50	30		DIEAMM
CC(N=Nc1ccc(C(=O)[O-])cc1)c1ccc2ccccc2c1	ZINC000606347258	1057613031	/nfs/dbraw/zinc/61/30/31/1057613031.db2.gz	YJIVVRNOGRVUFP-UHFFFAOYSA-N	-1	1	304.349	4.374	50	30		DIEAMM
Cc1ccc([O-])c(C(=O)/C=C/c2ccc3c(c2)OCCCCO3)c1	ZINC000004026910	181063949	/nfs/dbraw/zinc/06/39/49/181063949.db2.gz	VQWRVCPYJLFQHM-VMPITWQZSA-N	-1	1	324.376	4.148	50	30	biogenic	DIEAMM
N#CC(=C([O-])c1sccc1-c1ccc(F)cc1)c1ccccn1	ZINC000058265630	184095773	/nfs/dbraw/zinc/09/57/73/184095773.db2.gz	QUDMKCPOHHYJIU-OAHLLOKOSA-N	-1	1	322.364	4.439	50	30		DIEAMM
O=C1c2ccc([O-])cc2O/C1=C\c1ccc(Cl)c(Cl)c1	ZINC000000534368	563666689	/nfs/dbraw/zinc/66/66/89/563666689.db2.gz	OHOVNTHJZSHTTR-NSIKDUERSA-N	-1	1	307.132	4.315	50	30	biogenic	DIEAMM
O=C1C(=O)C(c2ccc3ccccc3c2)=C([O-])c2ccccc21	ZINC000000402467	563915506	/nfs/dbraw/zinc/91/55/06/563915506.db2.gz	UGWTZLPWSHRLAD-UHFFFAOYSA-N	-1	1	300.313	4.188	50	30		DIEAMM
O=C1c2ccc([O-])c(O)c2C/C1=C\c1cccc(Cl)c1Cl	ZINC000089768056	1046309736	/nfs/dbraw/zinc/30/97/36/1046309736.db2.gz	ALUGNGCMUZZCSE-RMKNXTFCSA-N	-1	1	321.159	4.227	50	30		DIEAMM
COc1ccc2cc(/C=C\C(=O)c3ccc([O-])cc3)ccc2c1	ZINC000096766242	185386571	/nfs/dbraw/zinc/38/65/71/185386571.db2.gz	OEBHADSBMKPHLU-JYOAFUTRSA-N	-1	1	304.345	4.450	50	30		DIEAMM
O=C(/C=C\c1cccc(Br)c1)c1ccc([O-])cc1	ZINC000090712919	185311067	/nfs/dbraw/zinc/31/10/67/185311067.db2.gz	UKVXNYBDWNLOLW-WTKPLQERSA-N	-1	1	303.155	4.051	50	30		DIEAMM
COc1ccc(/N=C/c2c([O-])ccc3ccccc32)c([N+](=O)[O-])c1	ZINC000004947820	181178201	/nfs/dbraw/zinc/17/82/01/181178201.db2.gz	PNPBEISDYXVPEH-YBFXNURJSA-N	-1	1	322.320	4.213	50	30		DIEAMM
CC(C)n1cc(CN=Nc2ccc(C(=O)[O-])cc2)c2ccccc21	ZINC000005488543	181249295	/nfs/dbraw/zinc/24/92/95/181249295.db2.gz	VMAYWGSMZLILCZ-RGVLZGJSSA-N	-1	1	321.380	4.366	50	30		DIEAMM
COc1cccc(/C(=N/[O-])[C@@H]2C[C@H]2c2ccc(Cl)cc2)c1	ZINC000005527402	181253981	/nfs/dbraw/zinc/25/39/81/181253981.db2.gz	DRMZBSXFRAHMSU-JRXJTDCISA-N	-1	1	301.773	4.331	50	30		DIEAMM
C=CCn1c(=S)[n-]nc1-c1ccccc1OCc1ccccc1	ZINC000005456873	257242965	/nfs/dbraw/zinc/24/29/65/257242965.db2.gz	QOZRZEIQZYRTFG-UHFFFAOYSA-N	-1	1	323.421	4.373	50	30		DIEAMM
CCCc1ccc(CC2=C([O-])C(=O)c3ccccc3C2=O)cc1	ZINC000000434197	563447627	/nfs/dbraw/zinc/44/76/27/563447627.db2.gz	OMHURCUCALBJNW-UHFFFAOYSA-N	-1	1	306.361	4.073	50	30		DIEAMM
O=C(/C=C\c1ccc(OC(F)(F)F)cc1)c1ccc([O-])cc1	ZINC000048521000	1045232201	/nfs/dbraw/zinc/23/22/01/1045232201.db2.gz	RLRWOUVUZMNVHG-KMKOMSMNSA-N	-1	1	308.255	4.187	50	30		DIEAMM
[O-]c1c(Cl)cc(Cl)cc1C=NNc1nc2ccccc2[nH]1	ZINC000005062083	181199219	/nfs/dbraw/zinc/19/92/19/181199219.db2.gz	DHBCPSKDMQMSCH-REZTVBANSA-N	-1	1	321.167	4.021	50	30		DIEAMM
C=CCn1c(=S)[n-]nc1-c1cc2c(s1)CC[C@H](CC)C2	ZINC000006603963	181359943	/nfs/dbraw/zinc/35/99/43/181359943.db2.gz	DPLPWLUXCYLNCG-JTQLQIEISA-N	-1	1	305.472	4.370	50	30		DIEAMM
CCCCCCCC[N-]C(=S)Oc1ccccc1C(=O)OC	ZINC000008386220	520035799	/nfs/dbraw/zinc/03/57/99/520035799.db2.gz	ZALSVEVMUYDCMA-UHFFFAOYSA-N	-1	1	323.458	4.087	50	30		DIEAMM
CSc1ccccc1N=Cc1nc(-c2ccco2)oc1[O-]	ZINC000015658664	563445999	/nfs/dbraw/zinc/44/59/99/563445999.db2.gz	RTHKPOKGRDBPNE-CXUHLZMHSA-N	-1	1	300.339	4.113	50	30		DIEAMM
O=C1c2ccc([O-])cc2CC/C1=C/c1csc(-c2ccco2)n1	ZINC000098055740	563522374	/nfs/dbraw/zinc/52/23/74/563522374.db2.gz	UQHPOZXHVMJARS-WQLSENKSSA-N	-1	1	323.373	4.321	50	30		DIEAMM
Brc1ccccc1C=NNc1nc2ccccc2o1	ZINC000013147102	1040589005	/nfs/dbraw/zinc/58/90/05/1040589005.db2.gz	RCWXPSMXNMRUDU-UHFFFAOYSA-N	-1	1	316.158	4.036	50	30		DIEAMM
O=C1c2ccc([O-])cc2O/C1=C\c1ccc(Cl)cc1Cl	ZINC000004483115	181112698	/nfs/dbraw/zinc/11/26/98/181112698.db2.gz	BEWJBEULVJXHNS-RZNTYIFUSA-N	-1	1	307.132	4.315	50	30	biogenic	DIEAMM
O=C(/C=C/c1ccccc1Br)c1ccc([O-])cc1	ZINC000005128122	181207264	/nfs/dbraw/zinc/20/72/64/181207264.db2.gz	RIWSFDMKZXGFFI-JXMROGBWSA-N	-1	1	303.155	4.051	50	30		DIEAMM
C=C(C)COc1cc2oc(-c3ccccc3)cc([O-])c-2c(=O)c1	ZINC000005685821	181272388	/nfs/dbraw/zinc/27/23/88/181272388.db2.gz	PDNOGDKAVIGMCM-UHFFFAOYSA-N	-1	1	308.333	4.121	50	30	biogenic	DIEAMM
C=CCn1c(=S)[n-]nc1C(C)(C)Oc1ccc(Cl)c(C)c1	ZINC000017056807	182074175	/nfs/dbraw/zinc/07/41/75/182074175.db2.gz	NCAFTSOYWJHKKY-UHFFFAOYSA-N	-1	1	323.849	4.403	50	30		DIEAMM
O=[N+]([O-])c1cc(/C=N/c2cc(Cl)ccc2[O-])ccc1Cl	ZINC000000224132	563579815	/nfs/dbraw/zinc/57/98/15/563579815.db2.gz	CLURVFGXBGNBKA-FRKPEAEDSA-N	-1	1	311.124	4.358	50	30		DIEAMM
CCn1cc(/C=C2\Oc3cc([O-])cc(C)c3C2=O)c2ccccc21	ZINC000011865315	563600747	/nfs/dbraw/zinc/60/07/47/563600747.db2.gz	MSAJBMSIORFCRF-NVMNQCDNSA-N	-1	1	319.360	4.291	50	30	biogenic	DIEAMM
CCCCCCCCCCNC(C)=C1SC(=S)[N-]C1=O	ZINC000108405328	563688725	/nfs/dbraw/zinc/68/87/25/563688725.db2.gz	BERWPHXDUYTXHZ-SEYXRHQNSA-N	-1	1	314.520	4.096	50	30		DIEAMM
CCOc1cc(/C=C\C(=O)c2ccc([O-])cc2)cc(Cl)c1O	ZINC000033476390	1047558908	/nfs/dbraw/zinc/55/89/08/1047558908.db2.gz	JTGQWFFNESWWLR-BAQGIRSFSA-N	-1	1	318.756	4.046	50	30		DIEAMM
O=C1c2ccc([O-])cc2O/C1=C\c1ccc(C(F)(F)F)cc1	ZINC000027084299	1049384386	/nfs/dbraw/zinc/38/43/86/1049384386.db2.gz	BPEPHKHIFLKGNV-AUWJEWJLSA-N	-1	1	306.239	4.027	50	30		DIEAMM
O=C(/C=C\c1ccccc1OC(F)(F)F)c1ccc([O-])cc1	ZINC000096930316	185392171	/nfs/dbraw/zinc/39/21/71/185392171.db2.gz	RMGSLYBWDHIUJO-YFHOEESVSA-N	-1	1	308.255	4.187	50	30		DIEAMM
CC(=NNc1ccccc1C(=O)[O-])c1ccc2ccccc2c1	ZINC000004587184	181127311	/nfs/dbraw/zinc/12/73/11/181127311.db2.gz	SDNXZLXPOKPMIK-DEDYPNTBSA-N	-1	1	304.349	4.374	50	30		DIEAMM
CC(C)Oc1ccc(/C=C2\CCc3cc([O-])ccc3C2=O)cc1	ZINC000058166001	184083362	/nfs/dbraw/zinc/08/33/62/184083362.db2.gz	KXXXERUSNFOLQT-LFIBNONCSA-N	-1	1	308.377	4.392	50	30		DIEAMM
O=C(Nc1ccc(/N=C/c2cccs2)cc1)c1ccccc1[O-]	ZINC000000072701	563213397	/nfs/dbraw/zinc/21/33/97/563213397.db2.gz	MYXGVQRPGXWXIH-XDHOZWIPSA-N	-1	1	322.389	4.457	50	30		DIEAMM
C=CCn1c(=S)[n-]nc1-c1ccc(OC2CCCC2)cc1	ZINC000002536760	563609613	/nfs/dbraw/zinc/60/96/13/563609613.db2.gz	ZEEVWOQMYZEZHO-UHFFFAOYSA-N	-1	1	301.415	4.115	50	30		DIEAMM
Cc1cc(C(=O)[O-])ccc1N=Cc1cc(Cl)cc(Cl)c1O	ZINC000252617960	563918148	/nfs/dbraw/zinc/91/81/48/563918148.db2.gz	LCLSMAJKSPWHCE-UHFFFAOYSA-N	-1	1	324.163	4.456	50	30		DIEAMM
C=CCn1c(Cc2ccc(OC(C)C)c(Cl)c2)n[n-]c1=S	ZINC000005817435	190622270	/nfs/dbraw/zinc/62/22/70/190622270.db2.gz	VOWKDJWXPQPUQU-UHFFFAOYSA-N	-1	1	323.849	4.158	50	30		DIEAMM
O=C1c2ccc([O-])cc2O/C1=C\c1cc(Cl)cc(Cl)c1	ZINC000072238409	191081333	/nfs/dbraw/zinc/08/13/33/191081333.db2.gz	VCVYJWWOLXWSPX-RZNTYIFUSA-N	-1	1	307.132	4.315	50	30		DIEAMM
O=C(/C(=N\c1ccccc1[O-])c1ccccc1)c1ccccc1	ZINC000004342555	181100641	/nfs/dbraw/zinc/10/06/41/181100641.db2.gz	GACGPUOSWOQZJM-VZCXRCSSSA-N	-1	1	301.345	4.396	50	30		DIEAMM
C=CCn1c([C@@H](C)Oc2ccc(F)cc2Cl)n[n-]c1=S	ZINC000015933432	182025345	/nfs/dbraw/zinc/02/53/45/182025345.db2.gz	CDIFJRTZLBYUOI-MRVPVSSYSA-N	-1	1	313.785	4.059	50	30		DIEAMM
O=C1c2ccc([O-])cc2CC/C1=C\c1csc(-c2ccco2)n1	ZINC000060364417	184147120	/nfs/dbraw/zinc/14/71/20/184147120.db2.gz	UQHPOZXHVMJARS-XYOKQWHBSA-N	-1	1	323.373	4.321	50	30		DIEAMM
COc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1[O-]	ZINC000000059737	331458855	/nfs/dbraw/zinc/45/88/55/331458855.db2.gz	FPJYXRVLXXYZOX-RQZCQDPDSA-N	-1	1	320.186	4.222	50	30		DIEAMM
Cc1ccc(COc2ccc(Br)cc2/C=N/[O-])cc1	ZINC000100537644	563551459	/nfs/dbraw/zinc/55/14/59/563551459.db2.gz	FQMYXPDAYYKMCF-RQZCQDPDSA-N	-1	1	320.186	4.145	50	30		DIEAMM
COc1cc(Cl)cc(/C=N/c2sc(C)c(C)c2C#N)c1[O-]	ZINC000004150683	563812446	/nfs/dbraw/zinc/81/24/46/563812446.db2.gz	WWCHISHRCDJNPG-CNHKJKLMSA-N	-1	1	320.801	4.355	50	30		DIEAMM
COc1cccc(C=N[O-])c1OCc1cccc2ccccc21	ZINC000238881540	563903968	/nfs/dbraw/zinc/90/39/68/563903968.db2.gz	AQVQHRZUAJDRMS-UHFFFAOYSA-N	-1	1	307.349	4.236	50	30		DIEAMM
O=C(C=Cc1ccc(Cl)cc1)C1=C([O-])c2ccccc2C1=O	ZINC000002272266	563921207	/nfs/dbraw/zinc/92/12/07/563921207.db2.gz	SVXDKZULDTWYRU-JXMROGBWSA-N	-1	1	310.736	4.088	50	30		DIEAMM
O=C1c2ccc([O-])cc2O/C1=C/c1ccc(C(F)(F)F)cc1	ZINC000012757998	1045101963	/nfs/dbraw/zinc/10/19/63/1045101963.db2.gz	BPEPHKHIFLKGNV-VGOFMYFVSA-N	-1	1	306.239	4.027	50	30		DIEAMM
O=C(/C=C\c1ccc(Br)cc1)c1ccc([O-])cc1	ZINC000033414277	1052762668	/nfs/dbraw/zinc/76/26/68/1052762668.db2.gz	CFRRNPVYIVKLLW-KMKOMSMNSA-N	-1	1	303.155	4.051	50	30		DIEAMM
O=C(/C=C\c1cc(Br)ccc1F)c1ccc([O-])cc1	ZINC000096766241	185386611	/nfs/dbraw/zinc/38/66/11/185386611.db2.gz	KBXGIKLDNCIIPM-BAQGIRSFSA-N	-1	1	321.145	4.190	50	30		DIEAMM
O=C(/C=C\c1ccc(F)c(Br)c1)c1ccc([O-])cc1	ZINC000096766257	185386620	/nfs/dbraw/zinc/38/66/20/185386620.db2.gz	PUKWENWUWAUIDX-WAPJZHGLSA-N	-1	1	321.145	4.190	50	30		DIEAMM
C=CCn1c(=S)[n-]nc1[C@H](C)Oc1ccc(C(C)C)cc1	ZINC000002536751	180933113	/nfs/dbraw/zinc/93/31/13/180933113.db2.gz	DZYYYQRCJZNLLM-LBPRGKRZSA-N	-1	1	303.431	4.390	50	30		DIEAMM
CC[C@H](C)[N@@H+](CC#Cc1ccccc1)Cc1ccccc1C(=O)[O-]	ZINC000055183050	563815650	/nfs/dbraw/zinc/81/56/50/563815650.db2.gz	IAOVUWHRMTZGRN-KRWDZBQOSA-N	-1	1	321.420	4.037	50	30		DIEAMM
CC[C@H](C)[N@@H+](CC#Cc1ccccc1)Cc1ccc(C(=O)[O-])cc1	ZINC000055089850	563816099	/nfs/dbraw/zinc/81/60/99/563816099.db2.gz	VEYLWRMQRAYDBB-KRWDZBQOSA-N	-1	1	321.420	4.037	50	30		DIEAMM
O=[N+]([O-])c1cc(C=Nc2cc(Cl)ccc2[O-])ccc1Cl	ZINC000252596714	563917432	/nfs/dbraw/zinc/91/74/32/563917432.db2.gz	CLURVFGXBGNBKA-UHFFFAOYSA-N	-1	1	311.124	4.358	50	30		DIEAMM
CC(C)Oc1ccc(/C=C2/CCc3cc([O-])ccc3C2=O)cc1	ZINC000096402689	563936685	/nfs/dbraw/zinc/93/66/85/563936685.db2.gz	KXXXERUSNFOLQT-WJDWOHSUSA-N	-1	1	308.377	4.392	50	30		DIEAMM
N#CC(=C([O-])c1ccc(F)c(F)c1)c1nc2ccccc2s1	ZINC000047365239	1041825352	/nfs/dbraw/zinc/82/53/52/1041825352.db2.gz	COZCGGVINFWDTF-JTQLQIEISA-N	-1	1	314.316	4.065	50	30		DIEAMM
Cc1cc(C(=O)/C=C\c2ccc([O-])c(Br)c2)c(C)o1	ZINC000096891406	185390449	/nfs/dbraw/zinc/39/04/49/185390449.db2.gz	BAWHRHFLHVBCIN-HYXAFXHYSA-N	-1	1	321.170	4.261	50	30		DIEAMM
[O-]c1c(Cl)cc(Cl)cc1C=Nc1ccc2nc[nH]c2c1	ZINC000018060894	182091127	/nfs/dbraw/zinc/09/11/27/182091127.db2.gz	ZILWZWGDYXPVHY-UBKPWBPPSA-N	-1	1	306.152	4.326	50	30		DIEAMM
CCCCCCCCCNC(CC)=C1SC(=S)[N-]C1=O	ZINC000105393284	563676857	/nfs/dbraw/zinc/67/68/57/563676857.db2.gz	FLSMSBGKZZEURT-OUKQBFOZSA-N	-1	1	314.520	4.096	50	30		DIEAMM
CC[C@@H](C)[N@@H+](CC#Cc1ccccc1)Cc1ccc(C(=O)[O-])cc1	ZINC000055089847	563815957	/nfs/dbraw/zinc/81/59/57/563815957.db2.gz	VEYLWRMQRAYDBB-QGZVFWFLSA-N	-1	1	321.420	4.037	50	30		DIEAMM
O=C(/C=C/c1ccc(OC(F)(F)F)cc1)c1ccc([O-])cc1	ZINC000012797791	1045108538	/nfs/dbraw/zinc/10/85/38/1045108538.db2.gz	RLRWOUVUZMNVHG-XCVCLJGOSA-N	-1	1	308.255	4.187	50	30		DIEAMM
O=C1c2ccc([O-])c(O)c2C/C1=C/c1cccc(Cl)c1Cl	ZINC000098053032	1047123594	/nfs/dbraw/zinc/12/35/94/1047123594.db2.gz	ALUGNGCMUZZCSE-TWGQIWQCSA-N	-1	1	321.159	4.227	50	30		DIEAMM
O=C(/C=C\c1csc(Br)c1)c1ccc([O-])cc1	ZINC000097015569	185397253	/nfs/dbraw/zinc/39/72/53/185397253.db2.gz	BYJUQBCXOVTDON-BHQIHCQQSA-N	-1	1	309.184	4.112	50	30		DIEAMM
O=C([O-])c1ccccc1/C=C/C(=O)c1c(O)ccc2ccccc21	ZINC000004759497	181148873	/nfs/dbraw/zinc/14/88/73/181148873.db2.gz	HQLOCHSVRCUAMH-ZRDIBKRKSA-N	-1	1	318.328	4.140	50	30		DIEAMM
C=CCSc1nc(C)c(Cc2cccc3ccccc32)c(=O)[n-]1	ZINC000015979176	182027026	/nfs/dbraw/zinc/02/70/26/182027026.db2.gz	JCRNQSURXWDXBX-UHFFFAOYSA-N	-1	1	322.433	4.100	50	30		DIEAMM
Cc1nn(CC(C)C)c(Cl)c1/C=C\C(=O)c1ccc([O-])cc1	ZINC000096766244	257212298	/nfs/dbraw/zinc/21/22/98/257212298.db2.gz	NAFIGAKCVSELRA-HJWRWDBZSA-N	-1	1	318.804	4.103	50	30		DIEAMM
C=CCn1c(=S)[n-]nc1[C@@H](C)Oc1ccc(C(C)C)cc1	ZINC000015933429	519165527	/nfs/dbraw/zinc/16/55/27/519165527.db2.gz	DZYYYQRCJZNLLM-GFCCVEGCSA-N	-1	1	303.431	4.390	50	30		DIEAMM
O=C1c2ccc([O-])cc2O/C1=C/c1ccc(Cl)c(Cl)c1	ZINC000000534367	563265626	/nfs/dbraw/zinc/26/56/26/563265626.db2.gz	OHOVNTHJZSHTTR-MKMNVTDBSA-N	-1	1	307.132	4.315	50	30		DIEAMM
O=C(/C=C\c1cc(Br)cs1)c1ccc([O-])cc1	ZINC000013959787	563393205	/nfs/dbraw/zinc/39/32/05/563393205.db2.gz	IZZKXBFASMULEH-WAYWQWQTSA-N	-1	1	309.184	4.112	50	30		DIEAMM
CCCCCCCCCNC(CC)=C1SC(=S)[N-]C1=O	ZINC000105393281	563676678	/nfs/dbraw/zinc/67/66/78/563676678.db2.gz	FLSMSBGKZZEURT-SEYXRHQNSA-N	-1	1	314.520	4.096	50	30		DIEAMM
CC[C@@H](C)[N@@H+](CC#Cc1ccccc1)Cc1ccccc1C(=O)[O-]	ZINC000055183049	563815788	/nfs/dbraw/zinc/81/57/88/563815788.db2.gz	IAOVUWHRMTZGRN-QGZVFWFLSA-N	-1	1	321.420	4.037	50	30		DIEAMM
C=CCSc1nc2c(c(=O)[n-]1)C1(CCCC1)Cc1ccccc1-2	ZINC000008816852	563835023	/nfs/dbraw/zinc/83/50/23/563835023.db2.gz	IZXOKNIMKQADQH-UHFFFAOYSA-N	-1	1	324.449	4.083	50	30	biogenic	DIEAMM
O=C(/C=C\c1ccc(Br)s1)c1ccc([O-])cc1	ZINC000097992944	1047115449	/nfs/dbraw/zinc/11/54/49/1047115449.db2.gz	VHZFMRLKWJHKBW-ALCCZGGFSA-N	-1	1	309.184	4.112	50	30		DIEAMM
Cc1cc([O-])c(C(=O)/C=C/c2ccc3c(c2)OCCCO3)cc1C	ZINC000004025008	181063678	/nfs/dbraw/zinc/06/36/78/181063678.db2.gz	JNYCEPDUPWUJII-GQCTYLIASA-N	-1	1	324.376	4.066	50	30	biogenic	DIEAMM
Cc1cc(C)c([O-])c(C(=O)/C=C/c2ccc(Br)o2)c1	ZINC000004368338	181103210	/nfs/dbraw/zinc/10/32/10/181103210.db2.gz	PBPXCIXYUFNDHF-HWKANZROSA-N	-1	1	321.170	4.261	50	30		DIEAMM
C=CCn1c(=S)[n-]nc1CNc1ccc(Cl)c(Cl)c1	ZINC000004619689	181129811	/nfs/dbraw/zinc/12/98/11/181129811.db2.gz	YCXBRJMDIZYMIY-UHFFFAOYSA-N	-1	1	315.229	4.046	50	30		DIEAMM
COc1cc([N+](=O)[O-])ccc1/N=C/c1ccc2ccccc2c1[O-]	ZINC000004860290	181164480	/nfs/dbraw/zinc/16/44/80/181164480.db2.gz	OSXKIPLYPCLDKU-YBFXNURJSA-N	-1	1	322.320	4.213	50	30		DIEAMM
COc1ccc2cc(/C=C/C(=O)c3ccc([O-])cc3)ccc2c1	ZINC000005128144	181207022	/nfs/dbraw/zinc/20/70/22/181207022.db2.gz	OEBHADSBMKPHLU-QDEBKDIKSA-N	-1	1	304.345	4.450	50	30		DIEAMM
O=C(/C=C/c1cc(Br)cs1)c1ccc([O-])cc1	ZINC000005128147	181207248	/nfs/dbraw/zinc/20/72/48/181207248.db2.gz	IZZKXBFASMULEH-AATRIKPKSA-N	-1	1	309.184	4.112	50	30		DIEAMM
C=C(C)Cn1c(=S)[n-]nc1-c1ccc(Cl)cc1Cl	ZINC000005685828	181272115	/nfs/dbraw/zinc/27/21/15/181272115.db2.gz	LLUHQFWZRQUSJD-UHFFFAOYSA-N	-1	1	300.214	4.491	50	30		DIEAMM
CC(C)(C)c1ccc(C2=C([O-])c3ccccc3C(=O)C2=O)cc1	ZINC000000528744	563665159	/nfs/dbraw/zinc/66/51/59/563665159.db2.gz	LXULQPSLNLWAJO-UHFFFAOYSA-N	-1	1	306.361	4.332	50	30		DIEAMM
O=C(/C=C/c1ccc(Br)cc1F)c1ccc([O-])cc1	ZINC000005128141	181207109	/nfs/dbraw/zinc/20/71/09/181207109.db2.gz	GPUQUQPXBYDBCE-XBXARRHUSA-N	-1	1	321.145	4.190	50	30		DIEAMM
[O-]c1cc(Cl)ccc1/N=C/c1ccc(N2CCCC2)cc1	ZINC000018143759	182094754	/nfs/dbraw/zinc/09/47/54/182094754.db2.gz	WQINTCUWISYSQC-XDHOZWIPSA-N	-1	1	300.789	4.396	50	30		DIEAMM
C=CCn1c(=S)[n-]nc1C(c1ccccc1)c1ccccc1	ZINC000018324744	182101564	/nfs/dbraw/zinc/10/15/64/182101564.db2.gz	UWBVCUCIZDIEFF-UHFFFAOYSA-N	-1	1	307.422	4.307	50	30		DIEAMM
O=C1C(=O)C(c2ccc(Cl)cc2Cl)=C([O-])c2ccccc21	ZINC000000440515	563253951	/nfs/dbraw/zinc/25/39/51/563253951.db2.gz	NLFDWOOKRAOJMG-UHFFFAOYSA-N	-1	1	319.143	4.342	50	30		DIEAMM
[O-]c1ccc(Cl)cc1/N=C/c1c(Cl)nc2sccn12	ZINC000100334794	563592432	/nfs/dbraw/zinc/59/24/32/563592432.db2.gz	SOHVPEOOYMOXKL-GIDUJCDVSA-N	-1	1	312.181	4.159	50	30		DIEAMM
C=CCn1c([C@H](C)Oc2ccc(F)cc2Cl)n[n-]c1=S	ZINC000002536756	563613252	/nfs/dbraw/zinc/61/32/52/563613252.db2.gz	CDIFJRTZLBYUOI-QMMMGPOBSA-N	-1	1	313.785	4.059	50	30		DIEAMM
COc1cccc(/C(=N/[O-])[C@@H]2C[C@@H]2c2ccc(Cl)cc2)c1	ZINC000013142302	563929320	/nfs/dbraw/zinc/92/93/20/563929320.db2.gz	DRMZBSXFRAHMSU-PSZLUKMESA-N	-1	1	301.773	4.331	50	30		DIEAMM
N#Cc1ccc(Oc2ccc(C(=O)c3ccc([O-])cc3)cc2)cc1	ZINC000003123747	563942357	/nfs/dbraw/zinc/94/23/57/563942357.db2.gz	CIXXAYFSFFNRGC-UHFFFAOYSA-N	-1	1	315.328	4.287	50	30		DIEAMM
O=C1c2ccc([O-])c(O)c2C/C1=C\c1c(Cl)cccc1Cl	ZINC000089768005	1046310083	/nfs/dbraw/zinc/31/00/83/1046310083.db2.gz	JLTOPFCSAWRQKQ-BQYQJAHWSA-N	-1	1	321.159	4.227	50	30		DIEAMM
O=C1c2ccc([O-])c(O)c2C/C1=C/c1c(Cl)cccc1Cl	ZINC000098053029	1048097517	/nfs/dbraw/zinc/09/75/17/1048097517.db2.gz	JLTOPFCSAWRQKQ-FPLPWBNLSA-N	-1	1	321.159	4.227	50	30		DIEAMM
COc1cccc(/C(=N/[O-])[C@H]2C[C@H]2c2ccc(Cl)cc2)c1	ZINC000005527404	181253609	/nfs/dbraw/zinc/25/36/09/181253609.db2.gz	DRMZBSXFRAHMSU-ONZJVTRZSA-N	-1	1	301.773	4.331	50	30		DIEAMM
C=CCn1c(=S)[n-]nc1-c1cc2c(s1)CC[C@@H](CC)C2	ZINC000006603563	181359994	/nfs/dbraw/zinc/35/99/94/181359994.db2.gz	DPLPWLUXCYLNCG-SNVBAGLBSA-N	-1	1	305.472	4.370	50	30		DIEAMM
C=CCn1c(COc2cc(C)ccc2C(C)C)n[n-]c1=S	ZINC000006707661	181375878	/nfs/dbraw/zinc/37/58/78/181375878.db2.gz	WWGVXZQSAWLTFC-UHFFFAOYSA-N	-1	1	303.431	4.138	50	30		DIEAMM
C=CCn1c(=S)[n-]nc1COc1ccc(Cl)cc1Cl	ZINC000005817010	257265700	/nfs/dbraw/zinc/26/57/00/257265700.db2.gz	PKODNQAVENEOML-UHFFFAOYSA-N	-1	1	316.213	4.012	50	30		DIEAMM
O=C(/C=C/c1csc(Br)c1)c1ccc([O-])cc1	ZINC000031823856	527650186	/nfs/dbraw/zinc/65/01/86/527650186.db2.gz	BYJUQBCXOVTDON-LZCJLJQNSA-N	-1	1	309.184	4.112	50	30		DIEAMM
C=C(C)COc1ccc(-c2ncncc2-c2ccccc2)c([O-])c1	ZINC000013125495	563929302	/nfs/dbraw/zinc/92/93/02/563929302.db2.gz	RZTOUYZEWHYCQO-UHFFFAOYSA-N	-1	1	318.376	4.471	50	30		DIEAMM
O=C(/C=C/c1ccccc1OC(F)(F)F)c1ccc([O-])cc1	ZINC000012798148	1045108284	/nfs/dbraw/zinc/10/82/84/1045108284.db2.gz	RMGSLYBWDHIUJO-JXMROGBWSA-N	-1	1	308.255	4.187	50	30		DIEAMM
CC(=N[O-])c1c(=O)[nH]c2ccc(Cl)cc2c1-c1ccccc1	ZINC000254568442	1047226533	/nfs/dbraw/zinc/22/65/33/1047226533.db2.gz	DQLMIBUUXHFRIE-UHFFFAOYSA-N	-1	1	312.756	4.459	50	30		DIEAMM
O=C(/C=C/c1ccc(Br)s1)c1ccc([O-])cc1	ZINC000005128163	181207472	/nfs/dbraw/zinc/20/74/72/181207472.db2.gz	VHZFMRLKWJHKBW-FNORWQNLSA-N	-1	1	309.184	4.112	50	30		DIEAMM
COc1cc(/C=C2\Sc3ccccc3C2=O)cc(Cl)c1[O-]	ZINC000015658737	182010564	/nfs/dbraw/zinc/01/05/64/182010564.db2.gz	PSKPXAJORRTLOV-ZSOIEALJSA-N	-1	1	318.781	4.384	50	30		DIEAMM
CCCCCCCCCCNC(C)=C1SC(=S)[N-]C1=O	ZINC000108405331	563688646	/nfs/dbraw/zinc/68/86/46/563688646.db2.gz	BERWPHXDUYTXHZ-OUKQBFOZSA-N	-1	1	314.520	4.096	50	30		DIEAMM
Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)c1ccc([O-])cc1	ZINC000007718077	563717525	/nfs/dbraw/zinc/71/75/25/563717525.db2.gz	NAFIGAKCVSELRA-CMDGGOBGSA-N	-1	1	318.804	4.103	50	30		DIEAMM
COc1cccc(/C(=N/[O-])[C@H]2C[C@@H]2c2ccc(Cl)cc2)c1	ZINC000013142303	563929248	/nfs/dbraw/zinc/92/92/48/563929248.db2.gz	DRMZBSXFRAHMSU-REFFOULNSA-N	-1	1	301.773	4.331	50	30		DIEAMM
Cc1cc(C(=O)/C=C/c2ccc([O-])c(Br)c2)c(C)o1	ZINC000008131940	1044710164	/nfs/dbraw/zinc/71/01/64/1044710164.db2.gz	BAWHRHFLHVBCIN-HWKANZROSA-N	-1	1	321.170	4.261	50	30		DIEAMM
CC(=NNc1nc(C)cc(=O)[n-]1)c1ccc(C2CCCCC2)cc1	ZINC000606346822	1057612553	/nfs/dbraw/zinc/61/25/53/1057612553.db2.gz	BXONOFZQRKAVHQ-UHFFFAOYSA-N	-1	1	324.428	4.374	50	30		DIEAMM
Cc1ccc([O-])c(C(=O)/C=C/c2ccc(Br)cc2)c1	ZINC000004393128	181106882	/nfs/dbraw/zinc/10/68/82/181106882.db2.gz	XIPRBIIIPOOPMM-WEVVVXLNSA-N	-1	1	317.182	4.359	50	30		DIEAMM
O=C(/C=C/c1ccc(Br)cc1)c1ccc([O-])cc1	ZINC000005101757	181203918	/nfs/dbraw/zinc/20/39/18/181203918.db2.gz	CFRRNPVYIVKLLW-XCVCLJGOSA-N	-1	1	303.155	4.051	50	30		DIEAMM
N#CC(=C([O-])c1sccc1-c1ccc(F)cc1)c1ccccn1	ZINC000058265631	184095659	/nfs/dbraw/zinc/09/56/59/184095659.db2.gz	QUDMKCPOHHYJIU-HNNXBMFYSA-N	-1	1	322.364	4.439	50	30		DIEAMM
O=C1c2ccc([O-])cc2O/C1=C\c1c(Cl)cccc1Cl	ZINC000000543397	563668934	/nfs/dbraw/zinc/66/89/34/563668934.db2.gz	JARSSRRHTOXAFA-AUWJEWJLSA-N	-1	1	307.132	4.315	50	30	biogenic	DIEAMM
C=C(C)Cc1c(C)nc(SCc2ccc(Cl)cc2)[n-]c1=O	ZINC000075283017	563862934	/nfs/dbraw/zinc/86/29/34/563862934.db2.gz	FLDIIRGEZFFMIO-UHFFFAOYSA-N	-1	1	320.845	4.143	50	30		DIEAMM
O=C(/C=C/c1cc(Br)ccc1F)c1ccc([O-])cc1	ZINC000006889028	1044593522	/nfs/dbraw/zinc/59/35/22/1044593522.db2.gz	KBXGIKLDNCIIPM-FPYGCLRLSA-N	-1	1	321.145	4.190	50	30		DIEAMM
O=C(/C=C/c1ccc(F)c(Br)c1)c1ccc([O-])cc1	ZINC000007007302	1044620984	/nfs/dbraw/zinc/62/09/84/1044620984.db2.gz	PUKWENWUWAUIDX-KRXBUXKQSA-N	-1	1	321.145	4.190	50	30		DIEAMM
Cc1n[n-]c(=S)n1N=Cc1c(Cl)ccc(Cl)c1Cl	ZINC000005730840	181277797	/nfs/dbraw/zinc/27/77/97/181277797.db2.gz	RLJNZUGJKSSECY-LNKIKWGQSA-N	-1	1	321.620	4.092	50	30		DIEAMM
C=CCn1c(COc2ccc(C(C)(C)C)cc2)n[n-]c1=S	ZINC000005855930	181289799	/nfs/dbraw/zinc/28/97/99/181289799.db2.gz	ZBNQAVLTRRBXIL-UHFFFAOYSA-N	-1	1	303.431	4.003	50	30		DIEAMM
CC(C)(C)c1ccc(-c2c(C#N)c(=O)[n-]c3c2CCCC3)cc1	ZINC000041536881	183199844	/nfs/dbraw/zinc/19/98/44/183199844.db2.gz	XNTFMJODAWGWBY-UHFFFAOYSA-N	-1	1	306.409	4.090	50	30		DIEAMM
CCN(CC)c1ccc(/C=N/c2ccc(Cl)cc2[O-])c(O)c1	ZINC000004991934	563450435	/nfs/dbraw/zinc/45/04/35/563450435.db2.gz	AXARKCJXIAFUJH-YBFXNURJSA-N	-1	1	318.804	4.348	50	30		DIEAMM
C=CCn1c(=S)[n-]nc1COc1cc(Cl)ccc1Cl	ZINC000002536739	563601460	/nfs/dbraw/zinc/60/14/60/563601460.db2.gz	BKLVRUVFWKOIOC-UHFFFAOYSA-N	-1	1	316.213	4.012	50	30		DIEAMM
N#CC(=C([O-])c1ccc(F)c(F)c1)c1nc2ccccc2s1	ZINC000047365240	1041825591	/nfs/dbraw/zinc/82/55/91/1041825591.db2.gz	COZCGGVINFWDTF-SNVBAGLBSA-N	-1	1	314.316	4.065	50	30		DIEAMM
CCOc1cc(/C=C/C(=O)c2ccc([O-])cc2)cc(Cl)c1O	ZINC000008477792	1044729437	/nfs/dbraw/zinc/72/94/37/1044729437.db2.gz	JTGQWFFNESWWLR-FPYGCLRLSA-N	-1	1	318.756	4.046	50	30		DIEAMM
O=C(/C=C\c1ccccc1Br)c1ccc([O-])cc1	ZINC000033472151	1052778461	/nfs/dbraw/zinc/77/84/61/1052778461.db2.gz	RIWSFDMKZXGFFI-YFHOEESVSA-N	-1	1	303.155	4.051	50	30		DIEAMM