smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(/C=N/c2ccc(-c3ccc(O)cc3)cc2)cc(Br)c1[O-]	ZINC000001085060	212214856	/nfs/dbraw/zinc/21/48/56/212214856.db2.gz	FQLRNFUXWOPYGV-WSDLNYQXSA-N	-1	1	398.256	5.287	50	30		GKEAMM
C=CCOc1cccc([C@@H](Nc2cc(C)cc[nH+]2)c2ccc3cccnc3c2O)c1	ZINC000015016645	212099232	/nfs/dbraw/zinc/09/92/32/212099232.db2.gz	PHPTWPMNDLTACF-HSZRJFAPSA-N	-1	1	397.478	5.410	50	30		GKEAMM
CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3cc(-c4ccco4)on3)sc2C1	ZINC000004881124	204085379	/nfs/dbraw/zinc/08/53/79/204085379.db2.gz	GACVMHWCVVIXCG-LBPRGKRZSA-N	-1	1	395.484	5.271	50	30		GKEAMM
O=C(C1=C([O-])C(=O)N(c2cccc(Cl)c2)[C@H]1c1ccccc1)c1ccccc1	ZINC000009015466	204296331	/nfs/dbraw/zinc/29/63/31/204296331.db2.gz	ZSELYWTVVTWEEM-FQEVSTJZSA-N	-1	1	389.838	5.123	50	30		GKEAMM
C=C(C)COc1ccc([C@H]2SC(C)=Nc3c2c(=O)[n-]n3C(C)C)cc1OC	ZINC000071284081	518614635	/nfs/dbraw/zinc/61/46/35/518614635.db2.gz	YPOSAKULRXPOCZ-GOSISDBHSA-N	-1	1	387.505	5.019	50	30		GKEAMM
CCCCCCCCC(=O)c1c(O)cc([O-])cc1CC(=O)OCCCCC	ZINC000101371617	519975869	/nfs/dbraw/zinc/97/58/69/519975869.db2.gz	FCKDHZVFIMRCNM-UHFFFAOYSA-N	-1	1	378.509	5.307	50	30	in-vitro	GKEAMM
CCCCCCCCCCCCCCCCCCn1c([O-])cc(=O)[nH]c1=O	ZINC000100037913	519995493	/nfs/dbraw/zinc/99/54/93/519995493.db2.gz	HILVXHXQAMOFJV-UHFFFAOYSA-N	-1	1	380.573	5.716	50	30		GKEAMM
COc1ccc(/C=C/C(=O)c2ccc([O-])cc2)cc1COc1ccc(F)cc1	ZINC000004812790	523402515	/nfs/dbraw/zinc/40/25/15/523402515.db2.gz	RNJCYYCHKKMZQP-SWGQDTFXSA-N	-1	1	378.399	5.015	50	30		GKEAMM
Cc1ccc2nc(-c3cc(/N=C/C=C/c4cccc([N+](=O)[O-])c4)ccc3[O-])oc2c1	ZINC000100501535	526239635	/nfs/dbraw/zinc/23/96/35/526239635.db2.gz	RJEXFEXZVBWIPQ-KMNHIJHVSA-N	-1	1	399.406	5.833	50	30		GKEAMM
N#Cc1c(/N=C/c2c([O-])ccc3ccccc32)oc(-c2ccoc2)c1-c1ccco1	ZINC000000712464	570219625	/nfs/dbraw/zinc/21/96/25/570219625.db2.gz	MYVMFZZNOVAZOS-LGJNPRDNSA-N	-1	1	394.386	6.281	50	30		GKEAMM
C=C(C)COc1ccc(-c2ncncc2-c2ccc(Br)cc2)c([O-])c1	ZINC000013122738	570240738	/nfs/dbraw/zinc/24/07/38/570240738.db2.gz	TZLFTCPTHNRJAC-UHFFFAOYSA-N	-1	1	397.272	5.234	50	30		GKEAMM
O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C/c1ccc([O-])c(Cl)c1	ZINC000004602722	570386842	/nfs/dbraw/zinc/38/68/42/570386842.db2.gz	CIBPGCYQAWWYAH-NTUHNPAUSA-N	-1	1	399.686	5.244	50	30		GKEAMM
Cc1ccc2oc(-c3cc(/N=C/C=C/c4ccc5c(c4)OCO5)ccc3[O-])nc2c1	ZINC000001879448	570438139	/nfs/dbraw/zinc/43/81/39/570438139.db2.gz	CAILHUTVOFSWJO-MGTGSMBQSA-N	-1	1	398.418	5.653	50	30		GKEAMM
N#CC(=N[N-]c1c(Cl)cc(Cl)cc1Cl)C(=O)c1ccc(Cl)cc1	ZINC000252609847	571009472	/nfs/dbraw/zinc/00/94/72/571009472.db2.gz	HWFUFYSVCPLRPX-UHFFFAOYSA-N	-1	1	387.053	5.475	50	30		GKEAMM
N#CC(=C([O-])c1cc2c(s1)-c1ccccc1CC2)c1ccc(C(F)(F)F)cn1	ZINC000084576824	571023548	/nfs/dbraw/zinc/02/35/48/571023548.db2.gz	KZTVVVBRQLTXSG-INIZCTEOSA-N	-1	1	398.409	5.418	50	30		GKEAMM
N#Cc1c(N=Cc2ccc(O)cc2[O-])oc(-c2ccccc2)c1-c1ccccc1	ZINC000252622113	571033930	/nfs/dbraw/zinc/03/39/30/571033930.db2.gz	NPCPFXOAANMGLI-UHFFFAOYSA-N	-1	1	380.403	5.647	50	30		GKEAMM
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc([O-])c(Cl)c1	ZINC000001408513	209326446	/nfs/dbraw/zinc/32/64/46/209326446.db2.gz	CUSOHXPMGYAPBH-UHFFFAOYSA-N	-1	1	399.918	5.019	50	30		GKEAMM
C=C(C)CSc1nc2c(c(=O)[n-]1)[C@](C)(C1CCCCC1)Cc1ccccc1-2	ZINC000009698134	212096769	/nfs/dbraw/zinc/09/67/69/212096769.db2.gz	UXUIPHUVIBEZPA-QHCPKHFHSA-N	-1	1	380.557	5.499	50	30		GKEAMM
C=CCSc1nc2c(c(=O)[n-]1)[C@@](CC)(C1CCCCC1)Cc1ccccc1-2	ZINC000006728495	209143376	/nfs/dbraw/zinc/14/33/76/209143376.db2.gz	ZZRZVSSMJLGXML-HSZRJFAPSA-N	-1	1	380.557	5.499	50	30		GKEAMM
C=C(C)COc1ccc([C@@H]2SC(C)=Nc3c2c(=O)[n-]n3C(C)C)cc1OC	ZINC000071284080	518614955	/nfs/dbraw/zinc/61/49/55/518614955.db2.gz	YPOSAKULRXPOCZ-SFHVURJKSA-N	-1	1	387.505	5.019	50	30		GKEAMM
CC(=O)N(c1nc(/C=C\C(=O)c2ccc([O-])cc2)cs1)c1c(C)cccc1C	ZINC000096924449	519476210	/nfs/dbraw/zinc/47/62/10/519476210.db2.gz	ZXURKOJQWKAIRX-XFXZXTDPSA-N	-1	1	392.480	5.046	50	30		GKEAMM
CCCCCCCCOc1cc(=O)c2c([O-])c(-c3ccc(O)cc3)coc-2c1	ZINC000103260163	520042080	/nfs/dbraw/zinc/04/20/80/520042080.db2.gz	XZBXBDAZLUGVPA-UHFFFAOYSA-N	-1	1	382.456	5.611	50	30		GKEAMM
CCCCCCCn1c([O-])c(C(=O)Nc2cccc(F)c2)c(=O)c2ccccc21	ZINC000102482164	520072810	/nfs/dbraw/zinc/07/28/10/520072810.db2.gz	ODLFONDOECGXHK-UHFFFAOYSA-N	-1	1	396.462	5.069	50	30		GKEAMM
O=C([N-]/C(=N\N=C1CCCCC1)SCc1ccccc1)Nc1ccccc1	ZINC000004377724	527434662	/nfs/dbraw/zinc/43/46/62/527434662.db2.gz	SDCRIBKCAVMJSU-UHFFFAOYSA-N	-1	1	380.517	5.418	50	30		GKEAMM
CCCCCCCc1c(C)nc(Nc2nc(C)c3cc(C)c(C)cc3n2)[n-]c1=O	ZINC000002215088	570279113	/nfs/dbraw/zinc/27/91/13/570279113.db2.gz	OIIOXFHQZHSGJH-UHFFFAOYSA-N	-1	1	393.535	5.203	50	30		GKEAMM
[O-]c1ccc(Cl)cc1/C=N/c1ccccc1/N=C/c1cc(Cl)ccc1O	ZINC000104212209	570299541	/nfs/dbraw/zinc/29/95/41/570299541.db2.gz	CSIRXWCKACJTAW-ASIDMNOUSA-N	-1	1	385.250	5.906	50	30		GKEAMM
Cc1ccc2c(Cl)c(C(=O)[N-]c3nc(-c4ccccc4)ns3)sc2c1	ZINC000027794120	570443106	/nfs/dbraw/zinc/44/31/06/570443106.db2.gz	MLOUPBDHVBDWPL-UHFFFAOYSA-N	-1	1	385.901	6.018	50	30		GKEAMM
[O-]c1c(Cl)cc(Cl)cc1C=Nc1ccc(O)c(-c2nc3ccccc3o2)c1	ZINC000252613251	571016050	/nfs/dbraw/zinc/01/60/50/571016050.db2.gz	IZYDLQVCFGHTAI-UHFFFAOYSA-N	-1	1	399.233	5.963	50	30		GKEAMM
[O-]c1c(Cl)cc(Cl)cc1C=NNc1ncnc2sc3c(c21)CCCC3	ZINC000252620595	571026782	/nfs/dbraw/zinc/02/67/82/571026782.db2.gz	MHNMUYLLTIZKIE-UHFFFAOYSA-N	-1	1	393.299	5.029	50	30		GKEAMM
[O-]c1c(Cl)cc(Cl)cc1CN=Nc1ncnc2sc3c(c21)CCCC3	ZINC000252620595	571026783	/nfs/dbraw/zinc/02/67/83/571026783.db2.gz	MHNMUYLLTIZKIE-UHFFFAOYSA-N	-1	1	393.299	5.029	50	30		GKEAMM
Cc1ccc2oc(-c3ccc(/N=C/C=C/c4ccc(Cl)cc4)cc3[O-])nc2c1	ZINC000002051959	212262098	/nfs/dbraw/zinc/26/20/98/212262098.db2.gz	XUTOGGQDLBCWPE-JRUCXRJDSA-N	-1	1	388.854	6.578	50	30		GKEAMM
[O-]c1c(F)cccc1/C=N/c1ccc2oc(-c3ccc4ccccc4c3)nc2c1	ZINC000001434403	206381716	/nfs/dbraw/zinc/38/17/16/206381716.db2.gz	HLVAUGQVKKHANE-VULFUBBASA-N	-1	1	382.394	6.243	50	30		GKEAMM
CC(C)(C)c1cc(Cl)c(O)c(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])c1	ZINC000001496900	206384302	/nfs/dbraw/zinc/38/43/02/206384302.db2.gz	LVECTTOBOBOOPF-DNTJNYDQSA-N	-1	1	383.231	5.361	50	30		GKEAMM
CC(=O)N(c1nc(/C=C/C(=O)c2ccc([O-])cc2)cs1)c1c(C)cccc1C	ZINC000012927082	221246986	/nfs/dbraw/zinc/24/69/86/221246986.db2.gz	ZXURKOJQWKAIRX-FMIVXFBMSA-N	-1	1	392.480	5.046	50	30		GKEAMM
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/c2cccc(C)c2C)cc1	ZINC000018037954	221386229	/nfs/dbraw/zinc/38/62/29/221386229.db2.gz	CUSIJWHQIULJFW-HZHRSRAPSA-N	-1	1	378.497	5.163	50	30		GKEAMM
CCCCCCCCCCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F	ZINC000100719383	520010183	/nfs/dbraw/zinc/01/01/83/520010183.db2.gz	UTGSQSVMPFAJMN-UHFFFAOYSA-N	-1	1	381.376	5.856	50	30		GKEAMM
Cc1ccc(N=Cc2c([O-])c3ccccc3n(-c3ccccc3)c2=O)cc1Cl	ZINC000100163206	524914435	/nfs/dbraw/zinc/91/44/35/524914435.db2.gz	OUCIDWJSYYJAFG-RGEXLXHISA-N	-1	1	388.854	5.505	50	30		GKEAMM
[O-]/N=C/C(Cl)=C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1	ZINC000100788713	527589049	/nfs/dbraw/zinc/58/90/49/527589049.db2.gz	XYGVDJDOCPBWOM-DJKKODMXSA-N	-1	1	390.744	6.746	50	30		GKEAMM
O=[N+]([O-])c1cccc(/C=N/c2ccc(O)c(-c3nc4ccccc4s3)c2)c1[O-]	ZINC000033151436	570828608	/nfs/dbraw/zinc/82/86/08/570828608.db2.gz	SMAHWWWUHZBGIN-SRZZPIQSSA-N	-1	1	391.408	5.033	50	30		GKEAMM
Cc1ccc2nc(-c3cc(N=C/C=C\c4ccc([N+](=O)[O-])cc4)ccc3[O-])oc2c1	ZINC000252618212	571021712	/nfs/dbraw/zinc/02/17/12/571021712.db2.gz	LFATVESGTYMWRE-MKGDOARWSA-N	-1	1	399.406	5.833	50	30		GKEAMM
O=C(C1=C([O-])C(=O)N(c2ccc(Cl)cc2)[C@H]1c1ccccc1)c1ccccc1	ZINC000005596005	204141413	/nfs/dbraw/zinc/14/14/13/204141413.db2.gz	DDCCYGYPRUDTEH-FQEVSTJZSA-N	-1	1	389.838	5.123	50	30		GKEAMM
C=C(C)CSc1nc2c(c(=O)[n-]1)[C@@](CC)(C1CCCCC1)Cc1ccccc1-2	ZINC000005093643	209140895	/nfs/dbraw/zinc/14/08/95/209140895.db2.gz	RWILDBCFHCQHIZ-XMMPIXPASA-N	-1	1	394.584	5.889	50	30		GKEAMM
C=C(C)COc1ccc(-c2ncnc(C(F)(F)F)c2-c2ccccc2)c([O-])c1	ZINC000096902110	206301602	/nfs/dbraw/zinc/30/16/02/206301602.db2.gz	IEWWFTJUALJWJO-UHFFFAOYSA-N	-1	1	386.373	5.490	50	30		GKEAMM
CCCCCCCCCCCCCCCCCC(=O)c1ccc([O-])c(O)c1	ZINC000033353681	519993047	/nfs/dbraw/zinc/99/30/47/519993047.db2.gz	QTZPOTHJYZFECC-UHFFFAOYSA-N	-1	1	376.581	7.542	50	30	biogenic	GKEAMM
CCCCCCCCCCCCCCCCOc1ccccc1/C(CC)=N\[O-]	ZINC000102313138	520001201	/nfs/dbraw/zinc/00/12/01/520001201.db2.gz	FCPVNTWIHXVFBV-LCUIJRPUSA-N	-1	1	389.624	8.135	50	30		GKEAMM
CCCCCCCCCCCOC(=O)c1cccc2c1-c1ccccc1/C2=N/[O-]	ZINC000002293176	520018108	/nfs/dbraw/zinc/01/81/08/520018108.db2.gz	DAUJZNKMWMMXCE-LCUIJRPUSA-N	-1	1	393.527	6.581	50	30		GKEAMM
N#CC(=N[N-]c1c(Cl)cc(Cl)cc1Cl)C(=O)c1ccc(Cl)cc1	ZINC000103612457	526427971	/nfs/dbraw/zinc/42/79/71/526427971.db2.gz	HWFUFYSVCPLRPX-FYJGNVAPSA-N	-1	1	387.053	5.475	50	30		GKEAMM
[O-]/N=C(\CNC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	ZINC000020413848	570254869	/nfs/dbraw/zinc/25/48/69/570254869.db2.gz	CVPWLSTUJJUXMV-PBBVDAKRSA-N	-1	1	392.502	5.447	50	30		GKEAMM
O=C(C1=C([O-])C(=O)N(c2ccc(Cl)cc2)[C@@H]1c1ccccc1)c1ccccc1	ZINC000005596001	570448349	/nfs/dbraw/zinc/44/83/49/570448349.db2.gz	DDCCYGYPRUDTEH-HXUWFJFHSA-N	-1	1	389.838	5.123	50	30		GKEAMM
Cc1cc2c(c(C)c1Cl)C(=O)/C(=C/c1ccc([O-])c(Br)c1)O2	ZINC000299738334	570572128	/nfs/dbraw/zinc/57/21/28/570572128.db2.gz	WVIQUAUORBVJHZ-AUWJEWJLSA-N	-1	1	379.637	5.041	50	30		GKEAMM
[O-]c1ccc(Cl)cc1C=Nc1ccccc1N=Cc1cc(Cl)ccc1O	ZINC000254402590	570922924	/nfs/dbraw/zinc/92/29/24/570922924.db2.gz	CSIRXWCKACJTAW-UHFFFAOYSA-N	-1	1	385.250	5.906	50	30		GKEAMM
N#Cc1c(N=Cc2c([O-])ccc3ccccc32)oc(-c2ccoc2)c1-c1ccco1	ZINC000252621457	571033493	/nfs/dbraw/zinc/03/34/93/571033493.db2.gz	MYVMFZZNOVAZOS-UHFFFAOYSA-N	-1	1	394.386	6.281	50	30		GKEAMM
[O-]c1ccc(/N=C/C=C/c2ccc3c(c2)OCO3)cc1-c1nc2ccccc2o1	ZINC000001953827	209343659	/nfs/dbraw/zinc/34/36/59/209343659.db2.gz	WDEPGPUWONSCFP-NABLLQKMSA-N	-1	1	384.391	5.345	50	30		GKEAMM
CCOc1cc([N+](=O)[O-])cc(/C=N/c2cc(C(C)(C)C)cc(Cl)c2O)c1[O-]	ZINC000004738191	204071459	/nfs/dbraw/zinc/07/14/59/204071459.db2.gz	INYKGDFSOOWZJO-UFFVCSGVSA-N	-1	1	392.839	5.106	50	30		GKEAMM
O=C(C1=C([O-])C(=O)N(c2ccccc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1	ZINC000009015205	204296649	/nfs/dbraw/zinc/29/66/49/204296649.db2.gz	QLOSMHAJKRAPBX-HXUWFJFHSA-N	-1	1	389.838	5.123	50	30		GKEAMM
Cc1cc(/C=N/c2ccc(Br)cc2)c([O-])c(Br)c1C	ZINC000003086926	220603840	/nfs/dbraw/zinc/60/38/40/220603840.db2.gz	XBZYGNHNHNBWDX-QGMBQPNBSA-N	-1	1	383.083	5.285	50	30		GKEAMM
CCCCCCCCCCCCCC(=O)Nc1ccc(C[P@](=O)([O-])O)cc1	ZINC000064857890	519988412	/nfs/dbraw/zinc/98/84/12/519988412.db2.gz	OUXAHVRWFHOKHY-UHFFFAOYSA-N	-1	1	397.496	6.004	50	30	in-vitro	GKEAMM
CCCCCCCCCCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1	ZINC000100502718	520021539	/nfs/dbraw/zinc/02/15/39/520021539.db2.gz	UUPDEXWDQJZSEH-SDXDJHTJSA-N	-1	1	377.575	5.695	50	30		GKEAMM
COc1ccc(/C=C/C(=O)c2ccc([O-])cc2)cc1COc1ccc(Cl)cc1	ZINC000005102252	523402607	/nfs/dbraw/zinc/40/26/07/523402607.db2.gz	DNIKWZOSEWZOCF-SWGQDTFXSA-N	-1	1	394.854	5.529	50	30		GKEAMM
Cc1ccc2oc(-c3cc(/N=C\C=C\c4ccccc4[N+](=O)[O-])ccc3[O-])nc2c1	ZINC000003066484	524085548	/nfs/dbraw/zinc/08/55/48/524085548.db2.gz	GPGHXUKZAGFBOE-YOXYVNERSA-N	-1	1	399.406	5.833	50	30		GKEAMM
CCCCCCc1cc2cc(/C(C)=N/Nc3ccccc3)c(=O)oc2cc1[O-]	ZINC000005171544	570491461	/nfs/dbraw/zinc/49/14/61/570491461.db2.gz	QFHIMJRJDRVWRK-LFVJCYFKSA-N	-1	1	378.472	5.458	50	30	biogenic	GKEAMM
Cc1ccc2nc(-c3cc(/N=C/C=C/c4ccc([N+](=O)[O-])cc4)ccc3[O-])oc2c1	ZINC000002756878	570513726	/nfs/dbraw/zinc/51/37/26/570513726.db2.gz	LFATVESGTYMWRE-ROSRGIBJSA-N	-1	1	399.406	5.833	50	30		GKEAMM
O=C(C1=C([O-])C(=O)N(c2ccccc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1	ZINC000009015204	570546730	/nfs/dbraw/zinc/54/67/30/570546730.db2.gz	QLOSMHAJKRAPBX-FQEVSTJZSA-N	-1	1	389.838	5.123	50	30		GKEAMM
[O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc(-c2nc3ccccc3o2)c(O)c1	ZINC000001051358	570748877	/nfs/dbraw/zinc/74/88/77/570748877.db2.gz	UYEKWUKSGINYMP-AUEPDCJTSA-N	-1	1	399.233	5.963	50	30		GKEAMM
S=c1[n-]ncn1N=Cc1c(OCc2ccc(Cl)cc2)ccc2ccccc21	ZINC000252594527	571003347	/nfs/dbraw/zinc/00/33/47/571003347.db2.gz	BTCUSDXPOCBODC-UHFFFAOYSA-N	-1	1	394.887	5.208	50	30		GKEAMM
Cc1ccc2nc(-c3cc(N=C/C=C/c4ccc([N+](=O)[O-])cc4)ccc3[O-])oc2c1	ZINC000252618215	571021807	/nfs/dbraw/zinc/02/18/07/571021807.db2.gz	LFATVESGTYMWRE-MKQSVUFZSA-N	-1	1	399.406	5.833	50	30		GKEAMM
N#CC(=C([O-])c1cc2c(s1)-c1ccccc1CC2)c1ccc(C(F)(F)F)cn1	ZINC000084576826	571023706	/nfs/dbraw/zinc/02/37/06/571023706.db2.gz	KZTVVVBRQLTXSG-MRXNPFEDSA-N	-1	1	398.409	5.418	50	30		GKEAMM
Cc1ccc2nc(-c3cc(/N=C/C=C/c4ccc(Cl)cc4)ccc3[O-])oc2c1	ZINC000002896125	209395791	/nfs/dbraw/zinc/39/57/91/209395791.db2.gz	VRDJVPRHUJQSJD-JRUCXRJDSA-N	-1	1	388.854	6.578	50	30		GKEAMM
C=CCOc1cccc([C@H](Nc2cccc(C)[nH+]2)c2ccc3cccnc3c2O)c1	ZINC000015015710	212099775	/nfs/dbraw/zinc/09/97/75/212099775.db2.gz	PUKGHUXPNZRMAT-QHCPKHFHSA-N	-1	1	397.478	5.410	50	30		GKEAMM
C=CCSc1nnc([N-]C(=O)c2sc3cc(F)ccc3c2Cl)s1	ZINC000016008454	212099998	/nfs/dbraw/zinc/09/99/98/212099998.db2.gz	KKWHMDDALOLLSC-UHFFFAOYSA-N	-1	1	385.898	5.076	50	30		GKEAMM
CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3cc(-c4ccco4)on3)sc2C1	ZINC000004881123	204085338	/nfs/dbraw/zinc/08/53/38/204085338.db2.gz	GACVMHWCVVIXCG-GFCCVEGCSA-N	-1	1	395.484	5.271	50	30		GKEAMM
O=C(C1=C([O-])C(=O)N(c2cccc(Cl)c2)[C@@H]1c1ccccc1)c1ccccc1	ZINC000009015465	204297604	/nfs/dbraw/zinc/29/76/04/204297604.db2.gz	ZSELYWTVVTWEEM-HXUWFJFHSA-N	-1	1	389.838	5.123	50	30		GKEAMM
CCCCCCCCCCCOC(=O)c1cccc2c1-c1ccccc1/C2=N\[O-]	ZINC000100782251	520017235	/nfs/dbraw/zinc/01/72/35/520017235.db2.gz	DAUJZNKMWMMXCE-SHHOIMCASA-N	-1	1	393.527	6.581	50	30		GKEAMM
CCCCCCCCCCOCCCNC(=O)c1ccc2ccccc2c1[O-]	ZINC000102054385	520021826	/nfs/dbraw/zinc/02/18/26/520021826.db2.gz	RZHVLRFICXJXRZ-UHFFFAOYSA-N	-1	1	385.548	5.823	50	30		GKEAMM
COc1ccc(/C=C/C(=O)c2ccc([O-])cc2)cc1COc1cccc(C)c1C	ZINC000004812798	523403463	/nfs/dbraw/zinc/40/34/63/523403463.db2.gz	QSNSYONOAUIYGL-NTUHNPAUSA-N	-1	1	388.463	5.493	50	30		GKEAMM
COc1ccccc1C(=O)N=C1[N-]c2ccccc2N=C(C)[C@@H]1c1ccccc1	ZINC000009305434	524330386	/nfs/dbraw/zinc/33/03/86/524330386.db2.gz	SGYNPVXSORBZDE-JOCHJYFZSA-N	-1	1	383.451	5.236	50	30		GKEAMM
O=[N+]([O-])c1cc(/C=N/c2ccc([O-])c(-c3nc4ccccc4[nH]3)c2)ccc1Cl	ZINC000013233901	527325893	/nfs/dbraw/zinc/32/58/93/527325893.db2.gz	RNDUQFDPRVPLRK-SSDVNMTOSA-N	-1	1	392.802	5.248	50	30		GKEAMM
Cc1ccc(Sc2ccc(/C=C/C(=O)c3ccc([O-])cc3)cc2[N+](=O)[O-])cc1	ZINC000006048638	570275923	/nfs/dbraw/zinc/27/59/23/570275923.db2.gz	LCQMVKXTJFXYEE-UUILKARUSA-N	-1	1	391.448	5.656	50	30		GKEAMM
C=C(C)CSc1nc2c(c(=O)[n-]1)[C@](CC)(C1CCCCC1)Cc1ccccc1-2	ZINC000005093644	570415852	/nfs/dbraw/zinc/41/58/52/570415852.db2.gz	RWILDBCFHCQHIZ-DEOSSOPVSA-N	-1	1	394.584	5.889	50	30		GKEAMM
[O-]c1c(C=NNc2cccc3cccnc32)cc(Br)c2ccccc12	ZINC000004991601	570422149	/nfs/dbraw/zinc/42/21/49/570422149.db2.gz	PVILWCKADSZELS-FSJBWODESA-N	-1	1	392.256	5.302	50	30		GKEAMM
Cc1n[n-]c(=S)n1N=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1	ZINC000006056446	570465456	/nfs/dbraw/zinc/46/54/56/570465456.db2.gz	TWRNJZSYIBSWDW-AWQFTUOYSA-N	-1	1	393.299	5.017	50	30		GKEAMM
CCCCCCc1cc2cc(C(=O)/C=C/c3ccccc3)c(=O)oc2cc1[O-]	ZINC000005165096	570478459	/nfs/dbraw/zinc/47/84/59/570478459.db2.gz	ZLBPBHGOEHPYPV-OUKQBFOZSA-N	-1	1	376.452	5.518	50	30		GKEAMM
N#Cc1ccc([N-]c2nnc(-c3cc4c(ccc5ccccc54)oc3=O)s2)cc1	ZINC000001183833	570791424	/nfs/dbraw/zinc/79/14/24/570791424.db2.gz	PMYNCEUSACEQJL-UHFFFAOYSA-N	-1	1	396.431	5.080	50	30		GKEAMM
N#CC(=C([O-])c1ccc2ccccc2c1)c1nc2ccc(C(F)(F)F)cc2s1	ZINC000003268668	570844801	/nfs/dbraw/zinc/84/48/01/570844801.db2.gz	QLBJPCVLNUAUMN-INIZCTEOSA-N	-1	1	396.393	5.958	50	30		GKEAMM
O=[N+]([O-])c1cccc(C=Nc2ccc([O-])c(-c3nc4ccccc4s3)c2)c1	ZINC000252624254	571037310	/nfs/dbraw/zinc/03/73/10/571037310.db2.gz	PKEKGCFVVWWNNF-UHFFFAOYSA-N	-1	1	375.409	5.328	50	30		GKEAMM
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1CO[P@](=O)([O-])O1	ZINC000040164575	571757106	/nfs/dbraw/zinc/75/71/06/571757106.db2.gz	WLYRJURLXSFXRK-GOSISDBHSA-N	-1	1	392.473	5.527	50	30	endogenous,in-man	GKEAMM
Cc1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])c(C)c1	ZINC000001947842	212260669	/nfs/dbraw/zinc/26/06/69/212260669.db2.gz	VTCKFXUXKQESRA-ZVHZXABRSA-N	-1	1	394.312	6.113	50	30		GKEAMM
C=CCSc1nc2c(c(=O)[n-]1)[C@](CC)(C1CCCCC1)Cc1ccccc1-2	ZINC000006728498	212082932	/nfs/dbraw/zinc/08/29/32/212082932.db2.gz	ZZRZVSSMJLGXML-QHCPKHFHSA-N	-1	1	380.557	5.499	50	30		GKEAMM
Cc1ccc(C)c(/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])c1	ZINC000001947844	206395124	/nfs/dbraw/zinc/39/51/24/206395124.db2.gz	FLEVAFIBCKMQLW-ZVHZXABRSA-N	-1	1	394.312	6.113	50	30		GKEAMM
CCCCCCCn1c([O-])c(C(=O)Nc2ccc(F)cc2)c(=O)c2ccccc21	ZINC000102488672	520072737	/nfs/dbraw/zinc/07/27/37/520072737.db2.gz	OQEHSISNXHFWDF-UHFFFAOYSA-N	-1	1	396.462	5.069	50	30		GKEAMM
COc1ccc(/C=N\c2ccc([O-])c(-c3nc4ccccc4s3)c2)cc1Cl	ZINC000004414170	523460501	/nfs/dbraw/zinc/46/05/01/523460501.db2.gz	MJFWCOVVNCVQFG-FMCGGJTJSA-N	-1	1	394.883	6.082	50	30		GKEAMM
COc1ccc2c(c1)C(=O)/C(=N/[N-]c1nc3c(ccc4ccccc34)s1)S2	ZINC000102131522	525505584	/nfs/dbraw/zinc/50/55/84/525505584.db2.gz	WHLRXASFQCMNKJ-QOCHGBHMSA-N	-1	1	391.477	5.172	50	30		GKEAMM
N#Cc1c(/N=C/c2ccc(O)cc2[O-])oc(-c2ccccc2)c1-c1ccccc1	ZINC000001021375	570235629	/nfs/dbraw/zinc/23/56/29/570235629.db2.gz	NPCPFXOAANMGLI-CVKSISIWSA-N	-1	1	380.403	5.647	50	30		GKEAMM
CCCCCCCCCCCCOC(=O)[N-]C(=S)OCc1ccccn1	ZINC000008384763	570530585	/nfs/dbraw/zinc/53/05/85/570530585.db2.gz	USAVBSCVXCQFTJ-UHFFFAOYSA-N	-1	1	380.554	5.530	50	30		GKEAMM
C=C(C)CSc1nc2c(c(=O)[n-]1)[C@@](C)(C1CCCCC1)Cc1ccccc1-2	ZINC000009698135	212096171	/nfs/dbraw/zinc/09/61/71/212096171.db2.gz	UXUIPHUVIBEZPA-HSZRJFAPSA-N	-1	1	380.557	5.499	50	30		GKEAMM
Cc1ccc2oc(-c3cc(/N=C/C=C/c4cccc([N+](=O)[O-])c4)ccc3[O-])nc2c1	ZINC000003025687	524085862	/nfs/dbraw/zinc/08/58/62/524085862.db2.gz	GORSNQCVIVWHSU-KMNHIJHVSA-N	-1	1	399.406	5.833	50	30		GKEAMM
COc1ccccc1C(=O)N=C1[N-]c2ccccc2N=C(C)[C@H]1c1ccccc1	ZINC000009305432	524329969	/nfs/dbraw/zinc/32/99/69/524329969.db2.gz	SGYNPVXSORBZDE-QFIPXVFZSA-N	-1	1	383.451	5.236	50	30		GKEAMM
O=C(/C=C/c1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc([O-])cc1	ZINC000006338499	527625871	/nfs/dbraw/zinc/62/58/71/527625871.db2.gz	IVSYWRJGVPHONJ-MDWZMJQESA-N	-1	1	377.827	5.194	50	30		GKEAMM
O=C(C1=C([O-])C(=O)N(c2ccccc2)[C@H]1c1ccccc1)c1ccc(Cl)cc1	ZINC000006188350	570318902	/nfs/dbraw/zinc/31/89/02/570318902.db2.gz	YRVXOSOINMTCFR-FQEVSTJZSA-N	-1	1	389.838	5.123	50	30		GKEAMM
[O-]/N=C(/c1ccccc1)c1ccccc1/N=C/c1cc(Br)ccc1O	ZINC000003185724	570331699	/nfs/dbraw/zinc/33/16/99/570331699.db2.gz	BTWIEYKCQXBFKJ-JWKPFVQPSA-N	-1	1	395.256	5.132	50	30		GKEAMM
[O-]c1c(Cl)cc(Cl)cc1C=NNc1ncnc2sc3c(c21)CCCC3	ZINC000004155030	570360142	/nfs/dbraw/zinc/36/01/42/570360142.db2.gz	MHNMUYLLTIZKIE-QPJQQBGISA-N	-1	1	393.299	5.029	50	30		GKEAMM
[O-]c1c(Cl)cc(Cl)cc1CN=Nc1ncnc2sc3c(c21)CCCC3	ZINC000004155030	570360145	/nfs/dbraw/zinc/36/01/45/570360145.db2.gz	MHNMUYLLTIZKIE-QPJQQBGISA-N	-1	1	393.299	5.029	50	30		GKEAMM
CCCSc1nnc([N-]C(=O)c2sc3cc(F)ccc3c2Cl)s1	ZINC000027748519	570442220	/nfs/dbraw/zinc/44/22/20/570442220.db2.gz	MZHRRNDURDDFOR-UHFFFAOYSA-N	-1	1	387.914	5.684	50	30		GKEAMM
O=C(C1=C([O-])C(=O)N(c2ccccc2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1	ZINC000006475793	570446423	/nfs/dbraw/zinc/44/64/23/570446423.db2.gz	YRVXOSOINMTCFR-HXUWFJFHSA-N	-1	1	389.838	5.123	50	30		GKEAMM
Cc1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])cc1	ZINC000001947840	570451053	/nfs/dbraw/zinc/45/10/53/570451053.db2.gz	KAGKWKJKCRBIAP-OEAKJJBVSA-N	-1	1	380.285	5.805	50	30		GKEAMM
Cc1n[n-]c(=S)n1N=Cc1ccccc1OCc1ccc(Cl)cc1Cl	ZINC000006056456	570465470	/nfs/dbraw/zinc/46/54/70/570465470.db2.gz	CMFDCNUOBRNPHW-AWQFTUOYSA-N	-1	1	393.299	5.017	50	30		GKEAMM
CCCCCCCCCCCCCCCCS(=O)(=O)c1n[n-]c(CCC)n1	ZINC000008443718	570532017	/nfs/dbraw/zinc/53/20/17/570532017.db2.gz	BNPRQPFWXMWPBR-UHFFFAOYSA-N	-1	1	399.645	6.012	50	30		GKEAMM
CCCCCCCCCCCCCCCCCCc1c([O-])[nH]c(=S)[nH]c1=O	ZINC000097950346	570800413	/nfs/dbraw/zinc/80/04/13/570800413.db2.gz	KZBCYFXDNOJQML-UHFFFAOYSA-N	-1	1	396.641	6.942	50	30		GKEAMM