smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000005720401	181276042	/nfs/dbraw/zinc/27/60/42/181276042.db2.gz	IXAFTOCVNVDRDI-FBWGLTFQSA-N	-1	1	307.331	1.091	50	30		DDEAMM
C=CCOc1ccc(C(=O)N[C@@H](C)c2nn[n-]n2)cc1OCC	ZINC000055369763	407201798	/nfs/dbraw/zinc/20/17/98/407201798.db2.gz	RBVWDWMRWAMURJ-JTQLQIEISA-N	-1	1	317.349	1.654	50	30		DDEAMM
COC[C@](C)(C#N)NC(=O)c1ccc(Br)cc1[O-]	ZINC000092602401	185328643	/nfs/dbraw/zinc/32/86/43/185328643.db2.gz	JOCLYPURIZFQKM-LBPRGKRZSA-N	-1	1	313.151	1.813	50	30		DDEAMM
CCOC(=O)[N-]C(=O)C(=NNc1cc(C)cc(C)c1)C(C)=O	ZINC000013140605	406860071	/nfs/dbraw/zinc/86/00/71/406860071.db2.gz	PQPXGLVKMAOAPR-QGOAFFKASA-N	-1	1	305.334	1.933	50	30		DDEAMM
CCOC(=O)[N-]C(=O)C(=NNc1ccc(F)cc1F)C(C)=O	ZINC000013395185	406861726	/nfs/dbraw/zinc/86/17/26/406861726.db2.gz	GSLVVRBEBZFAOE-WQRHYEAKSA-N	-1	1	313.260	1.594	50	30		DDEAMM
Cn1c(CNC(=O)COc2ccccc2C#N)n[n-]c1=S	ZINC000066625967	407255924	/nfs/dbraw/zinc/25/59/24/407255924.db2.gz	DIUPHIOYAYBKEI-UHFFFAOYSA-N	-1	1	303.347	1.045	50	30		DDEAMM
Cn1cc(/C=C2/CCc3cc([O-])ccc3C2=O)c(=O)n(C)c1=O	ZINC000096032908	302903814	/nfs/dbraw/zinc/90/38/14/302903814.db2.gz	MXFWTQZTBOEAJT-XFFZJAGNSA-N	-1	1	312.325	1.002	50	30		DDEAMM
COc1cc(C=NNc2nc(C)cc(=O)[n-]2)cc(OC)c1OC	ZINC000254813546	698408638	/nfs/dbraw/zinc/40/86/38/698408638.db2.gz	RPNPXVOCQOJGNS-UHFFFAOYSA-N	-1	1	318.333	1.962	50	30		DDEAMM
COc1ccc(C(=O)[N-]C(=O)COc2ccccc2C#N)cc1	ZINC000015544143	182006061	/nfs/dbraw/zinc/00/60/61/182006061.db2.gz	KXRSMEGWLDANGR-UHFFFAOYSA-N	-1	1	310.309	1.902	50	30		DDEAMM
COc1cc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc(OC)c1	ZINC000028911400	406919244	/nfs/dbraw/zinc/91/92/44/406919244.db2.gz	IFNMSQASYDHTHS-APHBUQMISA-N	-1	1	316.309	1.932	50	30		DDEAMM
Cc1nc(-c2ccccn2)[n-]c(=O)c1CC(=O)N(C)CCC#N	ZINC000058268472	184097913	/nfs/dbraw/zinc/09/79/13/184097913.db2.gz	OVHNCCGCANATBE-UHFFFAOYSA-N	-1	1	311.345	1.055	50	30		DDEAMM
C=CCN1C(=O)/C(=C\c2cccc(OC)c2)C(=O)[N-]C1=S	ZINC000012362873	406842577	/nfs/dbraw/zinc/84/25/77/406842577.db2.gz	AQKYNPKRWBYRMV-XFXZXTDPSA-N	-1	1	302.355	1.508	50	30		DDEAMM
COC(=O)[C@@H]1C(=O)C(=C([O-])C=Cc2ccco2)C(=O)CC1(C)C	ZINC000100150828	407307288	/nfs/dbraw/zinc/30/72/88/407307288.db2.gz	OZNNWTQYFYFKJQ-AGKLADILSA-N	-1	1	318.325	1.835	50	30		DDEAMM
COC(=O)[C@@H]1C(=O)C(C(=O)C=Cc2ccco2)=C([O-])CC1(C)C	ZINC000100150828	407307290	/nfs/dbraw/zinc/30/72/90/407307290.db2.gz	OZNNWTQYFYFKJQ-AGKLADILSA-N	-1	1	318.325	1.835	50	30		DDEAMM
Cc1ccc(S(=O)(=O)[N-]C(=O)NN2C[C@@H]3CCC[C@H]3C2)cc1	ZINC000000523926	525483912	/nfs/dbraw/zinc/48/39/12/525483912.db2.gz	BOVGTQGAOIONJV-STQMWFEESA-N	-1	1	323.418	1.834	50	30	world	DDEAMM
Cc1ccc(S(=O)(=O)N=C([O-])NN2C[C@@H]3CCC[C@H]3C2)cc1	ZINC000000523926	525483919	/nfs/dbraw/zinc/48/39/19/525483919.db2.gz	BOVGTQGAOIONJV-STQMWFEESA-N	-1	1	323.418	1.834	50	30	world	DDEAMM
Cc1ccc(S(=O)(=O)[N-]C(=O)NN2CCCCCC2)cc1	ZINC000000057512	406617548	/nfs/dbraw/zinc/61/75/48/406617548.db2.gz	OUDSBRTVNLOZBN-UHFFFAOYSA-N	-1	1	311.407	1.978	50	30	fda	DDEAMM
Cc1ccc(S(=O)(=O)N=C([O-])NN2CCCCCC2)cc1	ZINC000000057512	406617552	/nfs/dbraw/zinc/61/75/52/406617552.db2.gz	OUDSBRTVNLOZBN-UHFFFAOYSA-N	-1	1	311.407	1.978	50	30	fda	DDEAMM
COc1cc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc(OC)c1	ZINC000028911403	406919604	/nfs/dbraw/zinc/91/96/04/406919604.db2.gz	IFNMSQASYDHTHS-DWTRPJMMSA-N	-1	1	316.309	1.932	50	30		DDEAMM
COc1cc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc(OC)c1	ZINC000102970753	418495431	/nfs/dbraw/zinc/49/54/31/418495431.db2.gz	IFNMSQASYDHTHS-YIEVGGLXSA-N	-1	1	316.309	1.932	50	30		DDEAMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000040116213	520554327	/nfs/dbraw/zinc/55/43/27/520554327.db2.gz	HKDBSWSTHGVUKU-UHFFFAOYSA-N	-1	1	301.324	1.587	50	30		DDEAMM
CCCCNC([O-])=NS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000040116213	520554330	/nfs/dbraw/zinc/55/43/30/520554330.db2.gz	HKDBSWSTHGVUKU-UHFFFAOYSA-N	-1	1	301.324	1.587	50	30		DDEAMM
CCCc1cc(=O)[n-]c(SCC(=O)NC2(C#N)CCCC2)n1	ZINC000016049935	521343773	/nfs/dbraw/zinc/34/37/73/521343773.db2.gz	ITLDMORRWWLZED-UHFFFAOYSA-N	-1	1	320.418	1.767	50	30		DDEAMM
C[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)[O-]	ZINC000004226872	181086110	/nfs/dbraw/zinc/08/61/10/181086110.db2.gz	AUJYBYKYNPGFMV-MRVPVSSYSA-N	-1	1	301.327	1.874	50	30		DDEAMM
C#CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)NC1=O	ZINC000002969804	406707526	/nfs/dbraw/zinc/70/75/26/406707526.db2.gz	PKPYWLKKVCJXHF-UHFFFAOYSA-N	-1	1	304.689	1.101	50	30		DDEAMM
C#CCOc1ccc(Cl)cc1/C=C1/C(=O)[N-]C(=O)NC1=O	ZINC000002969804	406707534	/nfs/dbraw/zinc/70/75/34/406707534.db2.gz	PKPYWLKKVCJXHF-UHFFFAOYSA-N	-1	1	304.689	1.101	50	30		DDEAMM
O=C1[N-]C(=S)NC(=O)/C1=N\Nc1ccc(OC(F)F)cc1	ZINC000006017154	181306162	/nfs/dbraw/zinc/30/61/62/181306162.db2.gz	VEFIQUJWXJQDNO-UHFFFAOYSA-N	-1	1	314.273	1.427	50	30		DDEAMM
O=C1[N-]C(=S)NC(=O)/C1=N/Nc1ccc(OC(F)F)cc1	ZINC000006017154	181306165	/nfs/dbraw/zinc/30/61/65/181306165.db2.gz	VEFIQUJWXJQDNO-UHFFFAOYSA-N	-1	1	314.273	1.427	50	30		DDEAMM
Cn1cnc(S(=O)(=O)[N-]Cc2cccc(C#N)c2)c1Cl	ZINC000037987921	406996115	/nfs/dbraw/zinc/99/61/15/406996115.db2.gz	CIDBJQGTXAVMIS-UHFFFAOYSA-N	-1	1	310.766	1.424	50	30		DDEAMM
Cc1ccc(S(=O)(=O)[N-]C(=O)NCc2ccccn2)cc1	ZINC000000373079	406642983	/nfs/dbraw/zinc/64/29/83/406642983.db2.gz	IQUXUMNIOUMNJV-UHFFFAOYSA-N	-1	1	305.359	1.783	50	30		DDEAMM
Cc1ccc(S(=O)(=O)N=C([O-])NCc2ccccn2)cc1	ZINC000000373079	406642987	/nfs/dbraw/zinc/64/29/87/406642987.db2.gz	IQUXUMNIOUMNJV-UHFFFAOYSA-N	-1	1	305.359	1.783	50	30		DDEAMM
C[C@H](C#N)[N-]S(=O)(=O)c1c(F)cccc1Br	ZINC000095439288	407214138	/nfs/dbraw/zinc/21/41/38/407214138.db2.gz	DREDGWXNXMXYND-ZCFIWIBFSA-N	-1	1	307.144	1.779	50	30		DDEAMM
CC(C)(C)NC(=O)CSc1nnc(NN=Cc2ccco2)[n-]1	ZINC000005901162	331493367	/nfs/dbraw/zinc/49/33/67/331493367.db2.gz	FONWQQXFDBCEPO-VGOFMYFVSA-N	-1	1	322.394	1.851	50	30		DDEAMM
C/C(=N\N=C1/NC(=O)C(CC(=O)[O-])S1)c1ccccc1O	ZINC000005151611	181210012	/nfs/dbraw/zinc/21/00/12/181210012.db2.gz	TUQGIQKVZLEHMX-XVBMGZJVSA-N	-1	1	307.331	1.179	50	30		DDEAMM
CCOC([O-])=NS(=O)(=O)c1ccc(N=NN(C)C)cc1	ZINC000004616391	406726089	/nfs/dbraw/zinc/72/60/89/406726089.db2.gz	FNMJTGLDFHSUFI-WYMLVPIESA-N	-1	1	300.340	1.886	50	30		DDEAMM
CCOC(=O)[N-]S(=O)(=O)c1ccc(N=NN(C)C)cc1	ZINC000004616391	406726096	/nfs/dbraw/zinc/72/60/96/406726096.db2.gz	FNMJTGLDFHSUFI-WYMLVPIESA-N	-1	1	300.340	1.886	50	30		DDEAMM
Nc1c(-c2nc3ccccc3[nH]2)c([O-])cn1N=Cc1ccco1	ZINC000013684926	406865716	/nfs/dbraw/zinc/86/57/16/406865716.db2.gz	WVLGZNGQVRFJLX-QGMBQPNBSA-N	-1	1	307.313	1.702	50	30		DDEAMM
C=CCn1c(C)cc(C(=O)CSc2nc(N)cc(=O)[n-]2)c1C	ZINC000008573009	519171180	/nfs/dbraw/zinc/17/11/80/519171180.db2.gz	IFUCBGYOWALDOI-UHFFFAOYSA-N	-1	1	318.402	1.931	50	30		DDEAMM
C=CCn1c([C@H]2CCCN(S(=O)(=O)CC)C2)n[n-]c1=S	ZINC000013322705	406860530	/nfs/dbraw/zinc/86/05/30/406860530.db2.gz	LBATVVNRMCOOLF-JTQLQIEISA-N	-1	1	316.452	1.656	50	30		DDEAMM
C=CCN1C(=O)/C(=C\c2ccccc2OCC)C(=O)[N-]C1=S	ZINC000012362876	190637399	/nfs/dbraw/zinc/63/73/99/190637399.db2.gz	OHTWZCGNLGVGIE-BENRWUELSA-N	-1	1	316.382	1.898	50	30		DDEAMM
COc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1O	ZINC000003582090	181037019	/nfs/dbraw/zinc/03/70/19/181037019.db2.gz	MJFBBCSMLFBFJO-UJAVWCLSSA-N	-1	1	302.282	1.629	50	30		DDEAMM
C=CCN1C(=O)/C(=C\c2c[nH]c3ccccc23)C(=O)[N-]C1=S	ZINC000019805964	257262597	/nfs/dbraw/zinc/26/25/97/257262597.db2.gz	VXMGPKBTOCZHBY-WQLSENKSSA-N	-1	1	311.366	1.981	50	30		DDEAMM
COC(=O)C(OC)(OC)[C@@H](c1ccccc1)[C@H](C#N)C(=O)[O-]	ZINC000004568215	406726531	/nfs/dbraw/zinc/72/65/31/406726531.db2.gz	HXXWQAUMSYFMIN-RYUDHWBXSA-N	-1	1	307.302	1.157	50	30		DDEAMM
O=[P@@]([O-])(O)[C@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000008673147	406793647	/nfs/dbraw/zinc/79/36/47/406793647.db2.gz	VCDTZELUHOABQI-REOHCLBHSA-N	-1	1	312.049	1.654	50	30		DDEAMM
O=C1c2ccccc2S(=O)(=O)[N-]/C1=C\c1cccc(O)c1	ZINC000009421806	406809813	/nfs/dbraw/zinc/80/98/13/406809813.db2.gz	SOUJRYLSJKODRT-LCYFTJDESA-N	-1	1	301.323	1.908	50	30		DDEAMM
C=CCN1C(=O)/C(=C\c2ccc(OCC)cc2)C(=O)[N-]C1=S	ZINC000015722585	406881323	/nfs/dbraw/zinc/88/13/23/406881323.db2.gz	POTWEPHCADPIBH-RAXLEYEMSA-N	-1	1	316.382	1.898	50	30		DDEAMM
CCOC(=O)c1cnc(C(C)=Cc2cc(C#N)n(C)c2)[n-]c1=O	ZINC000193264243	201016009	/nfs/dbraw/zinc/01/60/09/201016009.db2.gz	NGSOTFXVUFBQEH-BJMVGYQFSA-N	-1	1	312.329	1.717	50	30		DDEAMM
CNC(=O)Cc1cc(=O)[n-]c(SCc2ccccc2C#N)n1	ZINC000023243732	182353621	/nfs/dbraw/zinc/35/36/21/182353621.db2.gz	GKNLDQNCOQAMFA-UHFFFAOYSA-N	-1	1	314.370	1.635	50	30		DDEAMM
C=CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)NC1=O	ZINC000002901490	406704807	/nfs/dbraw/zinc/70/48/07/406704807.db2.gz	FPWCOZBNVVMBJO-UHFFFAOYSA-N	-1	1	306.705	1.654	50	30		DDEAMM
C=CCOc1ccc(Cl)cc1/C=C1/C(=O)[N-]C(=O)NC1=O	ZINC000002901490	406704814	/nfs/dbraw/zinc/70/48/14/406704814.db2.gz	FPWCOZBNVVMBJO-UHFFFAOYSA-N	-1	1	306.705	1.654	50	30		DDEAMM
COC(=O)C(OC)(OC)[C@H](c1ccccc1)[C@H](C#N)C(=O)[O-]	ZINC000004568216	406725260	/nfs/dbraw/zinc/72/52/60/406725260.db2.gz	HXXWQAUMSYFMIN-NWDGAFQWSA-N	-1	1	307.302	1.157	50	30		DDEAMM
COc1cc2c(cc1OC)CN(C([O-])=[NH+]c1nc(C)n[n-]1)CC2	ZINC000048468440	863281663	/nfs/dbraw/zinc/28/16/63/863281663.db2.gz	QKSZYYMMFDJFOH-UHFFFAOYSA-N	-1	1	317.349	1.734	50	30		DDEAMM
CCOC(=O)N1CCN(/C=C2\Oc3cc([O-])ccc3C2=O)CC1	ZINC000012442623	406845647	/nfs/dbraw/zinc/84/56/47/406845647.db2.gz	KKRSMVGIGAXVGC-UVTDQMKNSA-N	-1	1	318.329	1.583	50	30		DDEAMM
COc1ccc(C=NNc2nc(C)cc(=O)[n-]2)c(OC)c1OC	ZINC000606346869	699217352	/nfs/dbraw/zinc/21/73/52/699217352.db2.gz	MAIOSNFIDURVCL-UHFFFAOYSA-N	-1	1	318.333	1.962	50	30		DDEAMM
Cc1ccc(C)c(S(=O)(=O)[N-]C(=O)CCc2nc[nH]n2)c1	ZINC000075110841	353347573	/nfs/dbraw/zinc/34/75/73/353347573.db2.gz	YIUQEVUDYUYFSM-UHFFFAOYSA-N	-1	1	308.363	1.700	50	30		DDEAMM
CCN(CC)c1ccc(/C=N/Nc2nc(=O)c(C)n[n-]2)cc1	ZINC000004158478	181079446	/nfs/dbraw/zinc/07/94/46/181079446.db2.gz	HLHSRIWRSVQKCF-MHWRWJLKSA-N	-1	1	300.366	1.766	50	30		DDEAMM
COc1ccc(/C(C)=N/N=C2/NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000004718973	181141803	/nfs/dbraw/zinc/14/18/03/181141803.db2.gz	QIOOUWZCADDWBS-AXLKIAQESA-N	-1	1	321.358	1.482	50	30		DDEAMM
CNC(=S)N/N=C/c1c([O-])ccc2cc([N+](=O)[O-])ccc21	ZINC000005879383	181292418	/nfs/dbraw/zinc/29/24/18/181292418.db2.gz	MCFDGTAKGKVZEB-VIZOYTHASA-N	-1	1	304.331	1.881	50	30		DDEAMM
Cc1cnc(C[N-]S(=O)(=O)c2ccc(C#N)cc2Cl)o1	ZINC000096001988	407222443	/nfs/dbraw/zinc/22/24/43/407222443.db2.gz	LNFIWCVMOJNSCV-UHFFFAOYSA-N	-1	1	311.750	1.987	50	30		DDEAMM
COC(=O)[C@H]1C(=O)C(=C([O-])C=Cc2ccco2)C(=O)CC1(C)C	ZINC000100150827	407307361	/nfs/dbraw/zinc/30/73/61/407307361.db2.gz	OZNNWTQYFYFKJQ-JLVOYYQZSA-N	-1	1	318.325	1.835	50	30		DDEAMM
COC(=O)[C@H]1C(=O)C(C(=O)C=Cc2ccco2)=C([O-])CC1(C)C	ZINC000100150827	407307362	/nfs/dbraw/zinc/30/73/62/407307362.db2.gz	OZNNWTQYFYFKJQ-JLVOYYQZSA-N	-1	1	318.325	1.835	50	30		DDEAMM
COc1ccc([C@H]2C(C(C)=O)C(=O)C(=O)N2CC(=O)[O-])cc1	ZINC000000283222	180747189	/nfs/dbraw/zinc/74/71/89/180747189.db2.gz	LQHLXOBIIJVCHE-ZDUSSCGKSA-N	-1	1	305.286	1.064	50	30	biogenic	DDEAMM
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(C(=O)[O-])cc2)C1=O	ZINC000004806988	181153863	/nfs/dbraw/zinc/15/38/63/181153863.db2.gz	PNPZLCOVVCPTEW-FLIBITNWSA-N	-1	1	300.270	1.033	50	30		DDEAMM
Cc1cc([O-])c(C(=O)C=Cc2ccc3c(c2)OCCO3)c(=O)o1	ZINC000003581873	181036865	/nfs/dbraw/zinc/03/68/65/181036865.db2.gz	ZEVONAYHYJHSBU-WPTTZPOMSA-N	-1	1	314.293	1.686	50	30		DDEAMM
C#CCOc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Cl	ZINC000004702101	181139901	/nfs/dbraw/zinc/13/99/01/181139901.db2.gz	VYOZQQYBZXYSJB-UHFFFAOYSA-N	-1	1	320.757	1.266	50	30		DDEAMM
C=CCN1C(=O)NC(=O)C(=Cc2ccc(C(=O)[O-])cc2)C1=O	ZINC000017044141	182070455	/nfs/dbraw/zinc/07/04/55/182070455.db2.gz	PNPZLCOVVCPTEW-DHZHZOJOSA-N	-1	1	300.270	1.873	50	30		DDEAMM
C/C(=N\N=C1/NC(=O)C(CC(=O)[O-])S1)c1ccc(O)cc1	ZINC000058469034	184119256	/nfs/dbraw/zinc/11/92/56/184119256.db2.gz	HAMDEYCQNUSCFK-XVBMGZJVSA-N	-1	1	307.331	1.179	50	30		DDEAMM
C=C(C)COc1cccc(C(=O)NCCCc2nn[n-]n2)c1	ZINC000055401293	518619631	/nfs/dbraw/zinc/61/96/31/518619631.db2.gz	IERJJQBDWGCDQM-UHFFFAOYSA-N	-1	1	301.350	1.517	50	30		DDEAMM
C=CCc1cc(/C=C2\NC(=S)[N-]C2=O)cc(OCC)c1O	ZINC000100222987	407307632	/nfs/dbraw/zinc/30/76/32/407307632.db2.gz	ZMWRPMNQOWZZKT-XFFZJAGNSA-N	-1	1	304.371	1.865	50	30		DDEAMM
C=CCn1c(=S)[n-]c(=O)c2c1NCN(C[C@H]1CCCO1)C2	ZINC000020567692	182233463	/nfs/dbraw/zinc/23/34/63/182233463.db2.gz	DDBWUOAUUJKZIO-SNVBAGLBSA-N	-1	1	308.407	1.456	50	30		DDEAMM
C/C(=N\N=C1/NC(=O)C(CC(=O)[O-])S1)c1ccc(O)cc1	ZINC000058469036	184119230	/nfs/dbraw/zinc/11/92/30/184119230.db2.gz	HAMDEYCQNUSCFK-MIJYTDESSA-N	-1	1	307.331	1.179	50	30		DDEAMM
Cc1ccc(S(=O)(=O)[N-]C(=O)NN2C[C@H]3CCC[C@@H]3C2)cc1	ZINC000000523925	406652964	/nfs/dbraw/zinc/65/29/64/406652964.db2.gz	BOVGTQGAOIONJV-CHWSQXEVSA-N	-1	1	323.418	1.834	50	30	world	DDEAMM
Cc1ccc(S(=O)(=O)N=C([O-])NN2C[C@H]3CCC[C@@H]3C2)cc1	ZINC000000523925	406652972	/nfs/dbraw/zinc/65/29/72/406652972.db2.gz	BOVGTQGAOIONJV-CHWSQXEVSA-N	-1	1	323.418	1.834	50	30	world	DDEAMM
N#C[C@@H](c1ccccc1)N1CCN(C(=O)c2cncc([O-])c2)CC1	ZINC000097143487	407282973	/nfs/dbraw/zinc/28/29/73/407282973.db2.gz	TYNKKYHKHSFSJT-KRWDZBQOSA-N	-1	1	322.368	1.810	50	30		DDEAMM
CCCCCCCCC1=C([O-])C(=O)[C@H](C(=O)C(=O)OCC)C1=O	ZINC000101019314	407308665	/nfs/dbraw/zinc/30/86/65/407308665.db2.gz	SUMZOGZJAVDREJ-NWDGAFQWSA-N	-1	1	324.373	1.823	50	30		DDEAMM
N#C[C@@H]1CCCN(C(=O)c2cnc(-c3ccccc3)[n-]c2=O)C1	ZINC000091907803	526499775	/nfs/dbraw/zinc/49/97/75/526499775.db2.gz	CDPCJVPKUIJQIU-LBPRGKRZSA-N	-1	1	308.341	1.813	50	30		DDEAMM
COc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1O	ZINC000048520729	696213414	/nfs/dbraw/zinc/21/34/14/696213414.db2.gz	MJFBBCSMLFBFJO-QTLSWZBMSA-N	-1	1	302.282	1.629	50	30		DDEAMM
N#CC1([N-]S(=O)(=O)c2sccc2Br)CC1	ZINC000096484831	407271866	/nfs/dbraw/zinc/27/18/66/407271866.db2.gz	YJXAKJHWYBDDOH-UHFFFAOYSA-N	-1	1	307.194	1.845	50	30		DDEAMM
COc1cccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)c1	ZINC000004756006	181149138	/nfs/dbraw/zinc/14/91/38/181149138.db2.gz	LWCCFPXDZUDWBF-FBWGLTFQSA-N	-1	1	307.331	1.091	50	30		DDEAMM
N#CC1CCN(C(=O)c2cnc(-c3ccccc3)[n-]c2=O)CC1	ZINC000091535811	193070511	/nfs/dbraw/zinc/07/05/11/193070511.db2.gz	JFJNQAXMKMYFEE-UHFFFAOYSA-N	-1	1	308.341	1.813	50	30		DDEAMM
N#CCN1CCN(C(=O)c2ccc(Br)c([O-])c2)CC1	ZINC000097050620	407276808	/nfs/dbraw/zinc/27/68/08/407276808.db2.gz	RAGIMTNYSUXTIU-UHFFFAOYSA-N	-1	1	324.178	1.436	50	30		DDEAMM
CC(=O)Nc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1	ZINC000221984518	697756101	/nfs/dbraw/zinc/75/61/01/697756101.db2.gz	CRUKFGFDBWHPKO-KQQSKNTNSA-N	-1	1	313.309	1.873	50	30		DDEAMM
C=CCn1c(=O)[nH]c([O-])c(Cc2ccc(OCC)cc2)c1=O	ZINC000005245065	181221177	/nfs/dbraw/zinc/22/11/77/181221177.db2.gz	WXNIAPIICXJILN-UHFFFAOYSA-N	-1	1	302.330	1.418	50	30		DDEAMM
C=CCn1c(=O)[nH]c([O-])c(Cc2ccc(OC)c(OC)c2)c1=O	ZINC000002999882	406708898	/nfs/dbraw/zinc/70/88/98/406708898.db2.gz	NNMGFXIYGXIDHC-NSHDSACASA-N	-1	1	318.329	1.127	50	30	biogenic,in-vitro	DDEAMM
CS/C(=N\c1ccccc1)c1c([O-])n(C)c(=O)n(C)c1=O	ZINC000102872574	407328294	/nfs/dbraw/zinc/32/82/94/407328294.db2.gz	FIHZQAKYUGFAPJ-PTNGSMBKSA-N	-1	1	305.359	1.231	50	30		DDEAMM
Cc1cc([O-])c(C(=O)C=Cc2ccc3c(c2)OCCO3)c(=O)o1	ZINC000003581884	181037296	/nfs/dbraw/zinc/03/72/96/181037296.db2.gz	ZEVONAYHYJHSBU-ICTCPBKTSA-N	-1	1	314.293	1.686	50	30		DDEAMM
CCCCNC(=O)[N-]S(=O)(=O)c1cccc(C(=O)OC)c1	ZINC000040116162	520553745	/nfs/dbraw/zinc/55/37/45/520553745.db2.gz	HZRYZHQMBWWICH-UHFFFAOYSA-N	-1	1	314.363	1.466	50	30		DDEAMM
CCCCNC([O-])=NS(=O)(=O)c1cccc(C(=O)OC)c1	ZINC000040116162	520553751	/nfs/dbraw/zinc/55/37/51/520553751.db2.gz	HZRYZHQMBWWICH-UHFFFAOYSA-N	-1	1	314.363	1.466	50	30		DDEAMM
Cc1ncc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)c(=O)[n-]1	ZINC000091444579	193056009	/nfs/dbraw/zinc/05/60/09/193056009.db2.gz	WEEKRRDEMCGHQY-UHFFFAOYSA-N	-1	1	322.368	1.776	50	30		DDEAMM
CN(C)S(=O)(=O)[N-]c1ccn(-c2ccc(C#N)cc2F)n1	ZINC000364673312	257235313	/nfs/dbraw/zinc/23/53/13/257235313.db2.gz	GXPCVDMMOJHNLV-UHFFFAOYSA-N	-1	1	309.326	1.101	50	30		DDEAMM
COC(=O)C(OC)(OC)[C@@H](c1ccccc1)[C@@H](C#N)C(=O)[O-]	ZINC000004568213	406727254	/nfs/dbraw/zinc/72/72/54/406727254.db2.gz	HXXWQAUMSYFMIN-NEPJUHHUSA-N	-1	1	307.302	1.157	50	30		DDEAMM
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1O	ZINC000004714171	181141003	/nfs/dbraw/zinc/14/10/03/181141003.db2.gz	QOGJQKNMUVMYJG-GQCTYLIASA-N	-1	1	319.273	1.345	50	30		DDEAMM
C=CCN1C(=O)NC(=O)C(=Cc2ccc([O-])c([N+](=O)[O-])c2)C1=O	ZINC000019419583	182122667	/nfs/dbraw/zinc/12/26/67/182122667.db2.gz	IZVKFOMEOFXAJV-TWGQIWQCSA-N	-1	1	317.257	1.789	50	30		DDEAMM
COc1cccc(C(C)=NN=C2NC(=O)C(CC(=O)[O-])S2)c1	ZINC000252633703	408806752	/nfs/dbraw/zinc/80/67/52/408806752.db2.gz	WFUUDTJOKKEOMJ-NSHDSACASA-N	-1	1	321.358	1.482	50	30		DDEAMM
N#Cc1ccc(S(=O)(=O)[N-]c2cccc3c2C[C@@H](O)C3)cc1	ZINC000095407635	185356286	/nfs/dbraw/zinc/35/62/86/185356286.db2.gz	QAVQTKCYSRPCEX-ZDUSSCGKSA-N	-1	1	314.366	1.819	50	30		DDEAMM
C=CCOc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OC	ZINC000002931051	406708110	/nfs/dbraw/zinc/70/81/10/406708110.db2.gz	KIBBVHJBZGIIRV-UHFFFAOYSA-N	-1	1	318.354	1.174	50	30		DDEAMM
C=CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)C(=O)[N-]C1=S	ZINC000004965142	406729471	/nfs/dbraw/zinc/72/94/71/406729471.db2.gz	KEZURXVXFRGDRK-POHAHGRESA-N	-1	1	316.338	1.228	50	30		DDEAMM
C/C(=N\N=C1/NC(=O)C(CC(=O)[O-])S1)c1ccc(C)cc1	ZINC000004480952	181112690	/nfs/dbraw/zinc/11/26/90/181112690.db2.gz	IVSAGKFBYKIPEQ-LKBVRNOZSA-N	-1	1	305.359	1.781	50	30		DDEAMM
CCOc1ccccc1/C=N/N=C1/NC(=O)C(CC(=O)[O-])S1	ZINC000001152508	406666953	/nfs/dbraw/zinc/66/69/53/406666953.db2.gz	WXCJENORKGUYAP-UXYFDLPDSA-N	-1	1	321.358	1.482	50	30		DDEAMM
Cc1nc(SCc2ccc(C#N)cc2)[n-]c(=O)c1CCO	ZINC000011905790	406831637	/nfs/dbraw/zinc/83/16/37/406831637.db2.gz	QIIPCCTYWCMGLX-UHFFFAOYSA-N	-1	1	301.371	1.777	50	30		DDEAMM
COc1cccc(C=CC(=O)c2c([O-])cc(C)oc2=O)c1OC	ZINC000035684748	406974348	/nfs/dbraw/zinc/97/43/48/406974348.db2.gz	DFWZOLGLAVMLAW-LZNQSLFOSA-N	-1	1	316.309	1.932	50	30		DDEAMM
COc1ccccc1/C=N/N=C1\NC(=O)C(CC(=O)[O-])S1	ZINC000004184446	181082542	/nfs/dbraw/zinc/08/25/42/181082542.db2.gz	IAHJSNGOWBAKDP-UQDQQJHMSA-N	-1	1	307.331	1.091	50	30		DDEAMM
Cc1cc([O-])c(C(=O)C=Cc2ccc3c(c2)OCO3)c(=O)o1	ZINC000019309278	182114130	/nfs/dbraw/zinc/11/41/30/182114130.db2.gz	KSCGIEFVSSOWMY-TXTHVTMNSA-N	-1	1	300.266	1.644	50	30		DDEAMM
CN(C)c1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2)cn1	ZINC000078556719	407034398	/nfs/dbraw/zinc/03/43/98/407034398.db2.gz	VBVMSEIYWLKHKC-UHFFFAOYSA-N	-1	1	302.359	1.820	50	30		DDEAMM
Cc1nc2[n-]cnn2c(=O)c1CCOC(=O)c1ccc(C#N)cc1	ZINC000143344870	354149548	/nfs/dbraw/zinc/14/95/48/354149548.db2.gz	IOFNKJNABWWIJV-UHFFFAOYSA-N	-1	1	323.312	1.410	50	30		DDEAMM
C=CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])o2)C(=O)[N-]C1=S	ZINC000005725782	181277251	/nfs/dbraw/zinc/27/72/51/181277251.db2.gz	DOQVNZHKEZTDBN-VURMDHGXSA-N	-1	1	307.287	1.001	50	30		DDEAMM
COc1cccc(C(C)=NN=C2NC(=O)C(CC(=O)[O-])S2)c1	ZINC000252633701	408807381	/nfs/dbraw/zinc/80/73/81/408807381.db2.gz	WFUUDTJOKKEOMJ-LLVKDONJSA-N	-1	1	321.358	1.482	50	30		DDEAMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C(=O)OC)o1	ZINC000002887118	520554169	/nfs/dbraw/zinc/55/41/69/520554169.db2.gz	COJWKQVFHWXNOY-UHFFFAOYSA-N	-1	1	304.324	1.059	50	30		DDEAMM
CCCCNC([O-])=NS(=O)(=O)c1ccc(C(=O)OC)o1	ZINC000002887118	520554174	/nfs/dbraw/zinc/55/41/74/520554174.db2.gz	COJWKQVFHWXNOY-UHFFFAOYSA-N	-1	1	304.324	1.059	50	30		DDEAMM
C=CCN1C(=O)C(=CN[C@@H]2CCC[C@H](C)[C@H]2C)C(=O)[N-]C1=S	ZINC000020463408	182220739	/nfs/dbraw/zinc/22/07/39/182220739.db2.gz	RHJBEELGMSBUPV-SETDMCMXSA-N	-1	1	321.446	1.714	50	30		DDEAMM
COc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000001233509	406664985	/nfs/dbraw/zinc/66/49/85/406664985.db2.gz	IXAFTOCVNVDRDI-UQDQQJHMSA-N	-1	1	307.331	1.091	50	30		DDEAMM
COc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1O	ZINC000048520731	696213551	/nfs/dbraw/zinc/21/35/51/696213551.db2.gz	MJFBBCSMLFBFJO-UYWPIULCSA-N	-1	1	302.282	1.629	50	30		DDEAMM
O=C([O-])CC1S/C(=N/N=C2\CCCc3ccccc32)NC1=O	ZINC000004520950	181119316	/nfs/dbraw/zinc/11/93/16/181119316.db2.gz	TZKUZSJGLPOSLB-OOIIIRTPSA-N	-1	1	317.370	1.789	50	30		DDEAMM
O=C([O-])CC1S/C(=N/N=C/c2c[nH]c3ccccc23)NC1=O	ZINC000005650265	181267925	/nfs/dbraw/zinc/26/79/25/181267925.db2.gz	SGQDTDYZEPGBGF-JRUYLCMPSA-N	-1	1	316.342	1.564	50	30		DDEAMM
CCOc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000002207809	406685011	/nfs/dbraw/zinc/68/50/11/406685011.db2.gz	WVIICWILKCVGKW-UXYFDLPDSA-N	-1	1	321.358	1.482	50	30		DDEAMM
O=C1NN=C(C(F)(F)F)C1=N[N-]c1cc(-c2ccccc2)[nH]n1	ZINC000013408043	406861086	/nfs/dbraw/zinc/86/10/86/406861086.db2.gz	YMGCKEZNCUQGQH-UHFFFAOYSA-N	-1	1	322.250	1.893	50	30		DDEAMM
CCCCCCCCC1=C([O-])C(=O)[C@H](C(=O)C(=O)OCC)C1=O	ZINC000101019310	407308681	/nfs/dbraw/zinc/30/86/81/407308681.db2.gz	SUMZOGZJAVDREJ-VXGBXAGGSA-N	-1	1	324.373	1.823	50	30		DDEAMM
C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OC)c1O	ZINC000000466157	406650573	/nfs/dbraw/zinc/65/05/73/406650573.db2.gz	LOZYUNVREMOQHU-UHFFFAOYSA-N	-1	1	318.354	1.044	50	30		DDEAMM
CN(C)c1ccc(/C=N/N=C2/NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000005585837	181260438	/nfs/dbraw/zinc/26/04/38/181260438.db2.gz	VSTLAGXYQPZCBE-OXFWXOROSA-N	-1	1	320.374	1.149	50	30		DDEAMM
COC(=O)[C@H]1C(=O)C(=C([O-])C=Cc2ccco2)C(=O)CC1(C)C	ZINC000100150829	407307251	/nfs/dbraw/zinc/30/72/51/407307251.db2.gz	OZNNWTQYFYFKJQ-HYLRALAJSA-N	-1	1	318.325	1.835	50	30		DDEAMM
COC(=O)[C@H]1C(=O)C(C(=O)C=Cc2ccco2)=C([O-])CC1(C)C	ZINC000100150829	407307253	/nfs/dbraw/zinc/30/72/53/407307253.db2.gz	OZNNWTQYFYFKJQ-HYLRALAJSA-N	-1	1	318.325	1.835	50	30		DDEAMM
C#CCSc1ncc(S(=O)(=O)c2ccccc2)c(=O)[n-]1	ZINC000013394760	406861115	/nfs/dbraw/zinc/86/11/15/406861115.db2.gz	MWPBAVZRZBVJHV-UHFFFAOYSA-N	-1	1	306.368	1.740	50	30		DDEAMM
CCOC(=O)[N-]C(=O)C(=NNc1ccc(OC)cc1)C(C)=O	ZINC000100219650	407307605	/nfs/dbraw/zinc/30/76/05/407307605.db2.gz	WNWZCGJBOQFRLD-ATVHPVEESA-N	-1	1	307.306	1.325	50	30		DDEAMM
CC(C)CC(=O)N([O-])[C@@H]1CC(=O)N(Cc2ccccc2)C1=O	ZINC000000491126	406652525	/nfs/dbraw/zinc/65/25/25/406652525.db2.gz	OTEYQRHFGDARPZ-CYBMUJFWSA-N	-1	1	304.346	1.578	50	30	biogenic	DDEAMM
CC(C)CC(=O)N([O-])[C@H]1CC(=O)N(Cc2ccccc2)C1=O	ZINC000100758281	407308360	/nfs/dbraw/zinc/30/83/60/407308360.db2.gz	OTEYQRHFGDARPZ-ZDUSSCGKSA-N	-1	1	304.346	1.578	50	30		DDEAMM
CCOc1ccc(C=NNc2nc(C)cc(=O)[n-]2)cc1OC	ZINC000015587621	520854209	/nfs/dbraw/zinc/85/42/09/520854209.db2.gz	SYYMBVVHAOCVSL-CXUHLZMHSA-N	-1	1	302.334	1.932	50	30		DDEAMM
COC(=O)c1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1	ZINC000003333884	181007802	/nfs/dbraw/zinc/00/78/02/181007802.db2.gz	PCIJAHIZZCTVCY-PXTSUWAFSA-N	-1	1	314.293	1.701	50	30		DDEAMM
C=CCOc1ccc([C@H]2CC(=O)Nc3nc(N)[n-]c(=O)c32)cc1	ZINC000004944793	181177561	/nfs/dbraw/zinc/17/75/61/181177561.db2.gz	NWBVWABCCSAOHH-LLVKDONJSA-N	-1	1	312.329	1.391	50	30		DDEAMM
Cc1cc([O-])c(C(=O)C=Cc2ccc3c(c2)OCO3)c(=O)o1	ZINC000019309281	182114482	/nfs/dbraw/zinc/11/44/82/182114482.db2.gz	KSCGIEFVSSOWMY-OMDKTOEGSA-N	-1	1	300.266	1.644	50	30		DDEAMM
C=CCOc1ccc(Cl)cc1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000002901970	406704950	/nfs/dbraw/zinc/70/49/50/406704950.db2.gz	CPRFVUNHZIYVJA-UHFFFAOYSA-N	-1	1	322.773	1.819	50	30		DDEAMM
COC(=O)c1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1	ZINC000003333875	181007760	/nfs/dbraw/zinc/00/77/60/181007760.db2.gz	PCIJAHIZZCTVCY-SBJJXXPASA-N	-1	1	314.293	1.701	50	30		DDEAMM
C/C(=N\N=C1\NC(=O)C(CC(=O)[O-])S1)c1ccc(F)cc1	ZINC000004709230	181140678	/nfs/dbraw/zinc/14/06/78/181140678.db2.gz	WOFDVIFOEBBBDH-JYMRLUDQSA-N	-1	1	309.322	1.612	50	30		DDEAMM
CCCc1cc(=O)[n-]c(NN=Cc2ccc(C(=O)OC)cc2)n1	ZINC000003947331	521343652	/nfs/dbraw/zinc/34/36/52/521343652.db2.gz	FEYRFYFPDOEGLD-LICLKQGHSA-N	-1	1	314.345	1.955	50	30		DDEAMM
NC(=O)COc1ccc([C@H]2Nc3ccccc3C(=O)N2[O-])cc1	ZINC000006706886	181374914	/nfs/dbraw/zinc/37/49/14/181374914.db2.gz	PYNMLUWXCVMZHC-HNNXBMFYSA-N	-1	1	313.313	1.506	50	30		DDEAMM
COc1cccc(C=CC(=O)c2c([O-])cc(C)oc2=O)c1OC	ZINC000023324638	182357291	/nfs/dbraw/zinc/35/72/91/182357291.db2.gz	DFWZOLGLAVMLAW-MVGZEHJDSA-N	-1	1	316.309	1.932	50	30		DDEAMM
N#Cc1ccc([N-]S(=O)(=O)c2ccc(C(N)=O)cc2)cc1	ZINC000016726192	352162880	/nfs/dbraw/zinc/16/28/80/352162880.db2.gz	WYLFBBNPVLIIFX-UHFFFAOYSA-N	-1	1	301.327	1.458	50	30		DDEAMM
CCC[C@@H]1CN(C(=O)c2cc(C#N)c(=O)[nH]c2C)C[C@H]1C(=O)[O-]	ZINC000091872074	193121458	/nfs/dbraw/zinc/12/14/58/193121458.db2.gz	PYQKQOUXXFOXHL-ZWNOBZJWSA-N	-1	1	317.345	1.128	50	30		DDEAMM
O=C([O-])c1ccccc1NC(=O)C[n+]1cccc(/C=N/[O-])c1	ZINC000001805609	406676925	/nfs/dbraw/zinc/67/69/25/406676925.db2.gz	BEXNRVDDJGADNC-LZYBPNLTSA-O	-1	1	300.294	1.119	50	30		DDEAMM
C=CCN1C(=O)[N-]C(=O)[C@]2(Cc3cc(C)ccc3N(C)C2)C1=O	ZINC000008997643	406800806	/nfs/dbraw/zinc/80/08/06/406800806.db2.gz	CVWNEFQZMVTKDM-QGZVFWFLSA-N	-1	1	313.357	1.238	50	30		DDEAMM
Cc1cnc(C[N-]S(=O)(=O)c2cccc(Cl)c2C#N)o1	ZINC000095433325	185363781	/nfs/dbraw/zinc/36/37/81/185363781.db2.gz	OJUNOCKPXUEDIJ-UHFFFAOYSA-N	-1	1	311.750	1.987	50	30		DDEAMM
C[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)[O-]	ZINC000004226871	181086336	/nfs/dbraw/zinc/08/63/36/181086336.db2.gz	AUJYBYKYNPGFMV-QMMMGPOBSA-N	-1	1	301.327	1.874	50	30		DDEAMM
Cc1ccc(S(=O)(=O)[N-]C(=O)NCc2cccnc2)cc1	ZINC000000499479	406654445	/nfs/dbraw/zinc/65/44/45/406654445.db2.gz	QMROGBLGCHCUBA-UHFFFAOYSA-N	-1	1	305.359	1.783	50	30		DDEAMM
Cc1ccc(S(=O)(=O)N=C([O-])NCc2cccnc2)cc1	ZINC000000499479	406654456	/nfs/dbraw/zinc/65/44/56/406654456.db2.gz	QMROGBLGCHCUBA-UHFFFAOYSA-N	-1	1	305.359	1.783	50	30		DDEAMM
CC(=O)N1CCC(C(=O)Nc2n[n-]c(C(F)(F)F)n2)CC1	ZINC000036714146	406982906	/nfs/dbraw/zinc/98/29/06/406982906.db2.gz	HCWYCWZBDNLTCS-UHFFFAOYSA-N	-1	1	305.260	1.670	50	30		DDEAMM
C=C(C)COc1ccccc1C(=O)NCCCc1nn[n-]n1	ZINC000055282123	518621239	/nfs/dbraw/zinc/62/12/39/518621239.db2.gz	AWVCPUGIGHKYHG-UHFFFAOYSA-N	-1	1	301.350	1.517	50	30		DDEAMM
COc1cc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc(OC)c1	ZINC000102970752	418495620	/nfs/dbraw/zinc/49/56/20/418495620.db2.gz	IFNMSQASYDHTHS-AWFCHZOYSA-N	-1	1	316.309	1.932	50	30		DDEAMM
O=C([O-])CC1S/C(=N/N=C2C3CC4CC(C3)CC2C4)NC1=O	ZINC000004017956	181062666	/nfs/dbraw/zinc/06/26/66/181062666.db2.gz	OJJKRBNLZXVHEP-LZTKIECASA-N	-1	1	321.402	1.861	50	30		DDEAMM
C=CCN(CC=C)C(=O)Cc1c(C)nc(-c2ccccn2)[n-]c1=O	ZINC000058171676	184084224	/nfs/dbraw/zinc/08/42/24/184084224.db2.gz	BOMLZINCZJRZRE-UHFFFAOYSA-N	-1	1	324.384	1.883	50	30		DDEAMM
CC(C)C/N=C1\SCC(c2ccc([O-])c(C(N)=O)c2)=NN1C	ZINC000009596359	406811090	/nfs/dbraw/zinc/81/10/90/406811090.db2.gz	LWLLBQMPOBFHGB-ICFOKQHNSA-N	-1	1	320.418	1.886	50	30		DDEAMM
Cn1cc(S(=O)(=O)[N-][C@@](C)(C#N)C(C)(C)C)nc1Cl	ZINC000095466322	185371667	/nfs/dbraw/zinc/37/16/67/185371667.db2.gz	YKPCCHHQAZXPNV-NSHDSACASA-N	-1	1	304.803	1.680	50	30		DDEAMM
CCOc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000004184487	181082796	/nfs/dbraw/zinc/08/27/96/181082796.db2.gz	WVIICWILKCVGKW-OXFWXOROSA-N	-1	1	321.358	1.482	50	30		DDEAMM
CCCc1cc(=O)[n-]c(SCC(=O)N[C@](C)(C#N)C(C)C)n1	ZINC000012565878	406848140	/nfs/dbraw/zinc/84/81/40/406848140.db2.gz	NMULSROZIPZEIW-OAHLLOKOSA-N	-1	1	322.434	1.869	50	30		DDEAMM
COc1ccc(C([O-])=C2C(C#N)(C#N)C2(C#N)C#N)cc1OC	ZINC000035323545	523573483	/nfs/dbraw/zinc/57/34/83/523573483.db2.gz	VXBQKGKPJLKKGM-UHFFFAOYSA-N	-1	1	306.281	1.583	50	30		DDEAMM
Nc1c(-c2nc3ccccc3[nH]2)c([O-])cn1N=Cc1cccnc1	ZINC000013692385	406865951	/nfs/dbraw/zinc/86/59/51/406865951.db2.gz	MAVLWAZGBITQFQ-AWQFTUOYSA-N	-1	1	318.340	1.504	50	30		DDEAMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(OC)c(OC)c1	ZINC000036395651	520553357	/nfs/dbraw/zinc/55/33/57/520553357.db2.gz	CBBAWVKTKOGOQL-UHFFFAOYSA-N	-1	1	316.379	1.696	50	30		DDEAMM
CCCCNC([O-])=NS(=O)(=O)c1ccc(OC)c(OC)c1	ZINC000036395651	520553372	/nfs/dbraw/zinc/55/33/72/520553372.db2.gz	CBBAWVKTKOGOQL-UHFFFAOYSA-N	-1	1	316.379	1.696	50	30		DDEAMM
Cc1nc(SCC(=O)Nc2ccccc2C#N)[n-]c(=O)c1C	ZINC000004626386	181130908	/nfs/dbraw/zinc/13/09/08/181130908.db2.gz	FANMOFIFBSRBSR-UHFFFAOYSA-N	-1	1	314.370	1.989	50	30		DDEAMM
COC(=O)c1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1	ZINC000105639687	194116871	/nfs/dbraw/zinc/11/68/71/194116871.db2.gz	PCIJAHIZZCTVCY-KKTNHOPESA-N	-1	1	314.293	1.701	50	30		DDEAMM
COc1ccc(C(C)=NN=C2NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000252462165	408794953	/nfs/dbraw/zinc/79/49/53/408794953.db2.gz	QIOOUWZCADDWBS-NSHDSACASA-N	-1	1	321.358	1.482	50	30		DDEAMM
CC(=O)Nc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1	ZINC000028605399	696106226	/nfs/dbraw/zinc/10/62/26/696106226.db2.gz	CRUKFGFDBWHPKO-CDVVCGDMSA-N	-1	1	313.309	1.873	50	30		DDEAMM
C[C@@H](C#N)[N-]S(=O)(=O)c1cc(Br)ccc1F	ZINC000096484825	407271596	/nfs/dbraw/zinc/27/15/96/407271596.db2.gz	XEYBSMXBLCCNHB-LURJTMIESA-N	-1	1	307.144	1.779	50	30		DDEAMM
O=C(Oc1ccc(CN=Nc2nn[n-]n2)cc1)c1cccs1	ZINC000004761489	526438667	/nfs/dbraw/zinc/43/86/67/526438667.db2.gz	MGFLSCSERFWYQH-RIYZIHGNSA-N	-1	1	314.330	1.926	50	30		DDEAMM
O=C1[N-]C(=S)NC(=O)/C1=N/Nc1cccc(C(F)(F)F)c1	ZINC000005818914	181286750	/nfs/dbraw/zinc/28/67/50/181286750.db2.gz	PTXLSSQHJUJSKB-UHFFFAOYSA-N	-1	1	316.264	1.845	50	30		DDEAMM
O=C1[N-]C(=S)NC(=O)/C1=N\Nc1cccc(C(F)(F)F)c1	ZINC000005818914	181286751	/nfs/dbraw/zinc/28/67/51/181286751.db2.gz	PTXLSSQHJUJSKB-UHFFFAOYSA-N	-1	1	316.264	1.845	50	30		DDEAMM
C=CCn1c(=O)[nH]c([O-])c(Cc2ccc(OC)c(OC)c2)c1=O	ZINC000000133890	406624230	/nfs/dbraw/zinc/62/42/30/406624230.db2.gz	NNMGFXIYGXIDHC-LLVKDONJSA-N	-1	1	318.329	1.127	50	30	biogenic,in-vitro	DDEAMM
C=CCOc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Cl	ZINC000002984865	406707668	/nfs/dbraw/zinc/70/76/68/406707668.db2.gz	JMOUPOXTDOCDKB-UHFFFAOYSA-N	-1	1	322.773	1.819	50	30		DDEAMM
CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)NCCN	ZINC000025722284	406900258	/nfs/dbraw/zinc/90/02/58/406900258.db2.gz	GKQKBELHRNEGCI-UHFFFAOYSA-N	-1	1	302.375	1.555	50	30		DDEAMM
COc1ccc(C(C)=NN=C2NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000252462164	408794768	/nfs/dbraw/zinc/79/47/68/408794768.db2.gz	QIOOUWZCADDWBS-LLVKDONJSA-N	-1	1	321.358	1.482	50	30		DDEAMM
CSc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000005055165	181198070	/nfs/dbraw/zinc/19/80/70/181198070.db2.gz	ULHKFSTYKHPEOR-FBWGLTFQSA-N	-1	1	323.399	1.805	50	30		DDEAMM
C=CCN1C(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)[N-]C1=S	ZINC000000087533	406620793	/nfs/dbraw/zinc/62/07/93/406620793.db2.gz	VXMGPKBTOCZHBY-XYOKQWHBSA-N	-1	1	311.366	1.981	50	30		DDEAMM
COC(=O)[C@@H]1C(=O)C(=C([O-])C=Cc2ccco2)C(=O)CC1(C)C	ZINC000100150825	407307264	/nfs/dbraw/zinc/30/72/64/407307264.db2.gz	OZNNWTQYFYFKJQ-AFJNRPGYSA-N	-1	1	318.325	1.835	50	30		DDEAMM
COC(=O)[C@@H]1C(=O)C(C(=O)C=Cc2ccco2)=C([O-])CC1(C)C	ZINC000100150825	407307265	/nfs/dbraw/zinc/30/72/65/407307265.db2.gz	OZNNWTQYFYFKJQ-AFJNRPGYSA-N	-1	1	318.325	1.835	50	30		DDEAMM
O=C([O-])CC1S/C(=N/N=C/c2ccccc2Cl)NC1=O	ZINC000004184428	181082325	/nfs/dbraw/zinc/08/23/25/181082325.db2.gz	BVDDGOIHXXZQDP-ISKYKNHCSA-N	-1	1	311.750	1.736	50	30		DDEAMM
C/C(=N\N=C1\NC(=O)C(CC(=O)[O-])S1)c1ccc(C)cc1	ZINC000001058837	406662713	/nfs/dbraw/zinc/66/27/13/406662713.db2.gz	IVSAGKFBYKIPEQ-UJFYRASASA-N	-1	1	305.359	1.781	50	30		DDEAMM
CSc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000002250819	406685089	/nfs/dbraw/zinc/68/50/89/406685089.db2.gz	ULHKFSTYKHPEOR-UQDQQJHMSA-N	-1	1	323.399	1.805	50	30		DDEAMM
C=CCN1C(=O)/C(=C/c2cc3ccccc3[nH]2)C(=O)[N-]C1=S	ZINC000100332135	407307662	/nfs/dbraw/zinc/30/76/62/407307662.db2.gz	QNKGKSBKVJLBGA-FMIVXFBMSA-N	-1	1	311.366	1.981	50	30		DDEAMM
COc1ccc(/C(C)=N\N=C2\NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000004795519	181153132	/nfs/dbraw/zinc/15/31/32/181153132.db2.gz	QIOOUWZCADDWBS-FSKGUYTJSA-N	-1	1	321.358	1.482	50	30		DDEAMM
Cc1cc([O-])c(C(=O)C=Cc2cccc3c2OCO3)c(=O)o1	ZINC000044013247	183393024	/nfs/dbraw/zinc/39/30/24/183393024.db2.gz	SWLBIHBPBFAEKD-GJBLVYBDSA-N	-1	1	300.266	1.644	50	30		DDEAMM
C#CCOc1ccc(C(=O)N=c2ccnc3n(C)[n-]cc2-3)cc1	ZINC000606443535	422459425	/nfs/dbraw/zinc/45/94/25/422459425.db2.gz	AGNZBGIOAPSIPZ-UHFFFAOYSA-N	-1	1	306.325	1.606	50	30		DDEAMM
COc1ccc(C=NNc2nc(C)cc(=O)[n-]2)cc1[N+](=O)[O-]	ZINC000003947099	181058694	/nfs/dbraw/zinc/05/86/94/181058694.db2.gz	BMSDHUKEEPBMDZ-VGOFMYFVSA-N	-1	1	303.278	1.441	50	30		DDEAMM
N#Cc1ccc(S(=O)(=O)[N-]c2ccc(CCO)cc2)cc1	ZINC000040715616	183123052	/nfs/dbraw/zinc/12/30/52/183123052.db2.gz	KQZXVUOWWVJXSD-UHFFFAOYSA-N	-1	1	302.355	1.894	50	30		DDEAMM
O=C([O-])CC1S/C(=N\N=C\C=C\c2ccccc2)NC1=O	ZINC000002252845	406683310	/nfs/dbraw/zinc/68/33/10/406683310.db2.gz	MDTSDNQPTIRIRQ-RTDDSOHKSA-N	-1	1	303.343	1.748	50	30		DDEAMM
C[C@H](C#N)[N-]S(=O)(=O)c1cc(Br)ccc1F	ZINC000096484826	407271544	/nfs/dbraw/zinc/27/15/44/407271544.db2.gz	XEYBSMXBLCCNHB-ZCFIWIBFSA-N	-1	1	307.144	1.779	50	30		DDEAMM
Cc1cc([O-])c(C(=O)C=Cc2cccc3c2OCO3)c(=O)o1	ZINC000102153501	696610056	/nfs/dbraw/zinc/61/00/56/696610056.db2.gz	SWLBIHBPBFAEKD-GXMNPTEKSA-N	-1	1	300.266	1.644	50	30		DDEAMM
Cc1cc([O-])c(C(=O)C=Cc2cccc3c2OCO3)c(=O)o1	ZINC000102153509	696610060	/nfs/dbraw/zinc/61/00/60/696610060.db2.gz	SWLBIHBPBFAEKD-GEXIGZQTSA-N	-1	1	300.266	1.644	50	30		DDEAMM
CCCCC(=O)N([O-])[C@@H]1CC(=O)N(Cc2ccccc2)C1=O	ZINC000100757419	407308475	/nfs/dbraw/zinc/30/84/75/407308475.db2.gz	FJJDIXCCRRHQNP-CYBMUJFWSA-N	-1	1	304.346	1.722	50	30		DDEAMM
O=C([O-])CC1S/C(=N/N=C/c2c[nH]c3ccccc23)NC1=O	ZINC000004351490	181101171	/nfs/dbraw/zinc/10/11/71/181101171.db2.gz	SGQDTDYZEPGBGF-PFJSLNBISA-N	-1	1	316.342	1.564	50	30		DDEAMM
O=C(Oc1ccc(CN=Nc2nn[n-]n2)cc1)c1cccs1	ZINC000245229065	222214782	/nfs/dbraw/zinc/21/47/82/222214782.db2.gz	MGFLSCSERFWYQH-UHFFFAOYSA-N	-1	1	314.330	1.926	50	30		DDEAMM
CCOc1ccccc1/C=N/N=C1\NC(=O)C(CC(=O)[O-])S1	ZINC000004543241	181122451	/nfs/dbraw/zinc/12/24/51/181122451.db2.gz	WXCJENORKGUYAP-OXFWXOROSA-N	-1	1	321.358	1.482	50	30		DDEAMM
COC(=O)CSc1nnc(NN=Cc2ccccc2F)[n-]1	ZINC000008377827	406786363	/nfs/dbraw/zinc/78/63/63/406786363.db2.gz	WVKAALPOTSCKOM-MKMNVTDBSA-N	-1	1	309.326	1.655	50	30		DDEAMM
Cc1nc(N2CCN(c3ccccc3)CC2)[n-]c(=O)c1CC#N	ZINC000009668867	406813054	/nfs/dbraw/zinc/81/30/54/406813054.db2.gz	CZRBLWLYODKUTB-UHFFFAOYSA-N	-1	1	309.373	1.471	50	30		DDEAMM
Cn1cc(S(=O)(=O)[N-][C@](C)(C#N)C(C)(C)C)nc1Cl	ZINC000095466321	185371645	/nfs/dbraw/zinc/37/16/45/185371645.db2.gz	YKPCCHHQAZXPNV-LLVKDONJSA-N	-1	1	304.803	1.680	50	30		DDEAMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000040116214	183037137	/nfs/dbraw/zinc/03/71/37/183037137.db2.gz	MGPSBPIAKKOJQX-UHFFFAOYSA-N	-1	1	301.324	1.587	50	30		DDEAMM
CCCCNC([O-])=NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000040116214	183037139	/nfs/dbraw/zinc/03/71/39/183037139.db2.gz	MGPSBPIAKKOJQX-UHFFFAOYSA-N	-1	1	301.324	1.587	50	30		DDEAMM
COc1ccc(-c2[n-][nH]c(=O)c(=O)c2N=Nc2ccccc2)cc1	ZINC000252593088	408804893	/nfs/dbraw/zinc/80/48/93/408804893.db2.gz	BJFATBSQFYABIK-UHFFFAOYSA-N	-1	1	322.324	1.566	50	30		DDEAMM
COc1cc(=O)[n-]c(SCC(=O)Nc2ccccc2C#N)n1	ZINC000004999547	181188076	/nfs/dbraw/zinc/18/80/76/181188076.db2.gz	UBZDCZNHCVFJIZ-UHFFFAOYSA-N	-1	1	316.342	1.381	50	30		DDEAMM
CCCCn1c([O-])c(C(=O)C=Cc2ccccc2)c(=O)[nH]c1=O	ZINC000016956947	182066490	/nfs/dbraw/zinc/06/64/90/182066490.db2.gz	QIHYXDMBBFYFFM-MDZDMXLPSA-N	-1	1	314.341	1.938	50	30		DDEAMM
NC(=O)COc1ccc([C@@H]2Nc3ccccc3C(=O)N2[O-])cc1	ZINC000006706882	181375430	/nfs/dbraw/zinc/37/54/30/181375430.db2.gz	PYNMLUWXCVMZHC-OAHLLOKOSA-N	-1	1	313.313	1.506	50	30		DDEAMM
C=CCN1C(=O)C(=Cc2ccc(O)c(O)c2)C(=O)[N-]C1=S	ZINC000009044928	406800763	/nfs/dbraw/zinc/80/07/63/406800763.db2.gz	TURVTTXSPCKLDG-RMKNXTFCSA-N	-1	1	304.327	1.751	50	30		DDEAMM
CCOC(=O)[N-]C(=O)C(=NNc1ccc(F)cc1F)C(C)=O	ZINC000100326907	407307647	/nfs/dbraw/zinc/30/76/47/407307647.db2.gz	GSLVVRBEBZFAOE-WOJGMQOQSA-N	-1	1	313.260	1.594	50	30		DDEAMM
C=CCN1C(=O)C(=Cc2nc3ccccc3[nH]2)C(=O)[N-]C1=S	ZINC000006780774	406740246	/nfs/dbraw/zinc/74/02/46/406740246.db2.gz	YVUWTSKAWXAHQA-HJWRWDBZSA-N	-1	1	312.354	1.787	50	30		DDEAMM
N#C[C@H](c1ccccc1)N1CCN(C(=O)c2cncc([O-])c2)CC1	ZINC000097143486	407282777	/nfs/dbraw/zinc/28/27/77/407282777.db2.gz	TYNKKYHKHSFSJT-QGZVFWFLSA-N	-1	1	322.368	1.810	50	30		DDEAMM
COc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1OC	ZINC000003095542	295052403	/nfs/dbraw/zinc/05/24/03/295052403.db2.gz	ZVMHOGGYUSRRSF-MQDFFIGUSA-N	-1	1	316.309	1.932	50	30		DDEAMM
O=C([N-][C@H]1C/C(=N/O)c2cc3c(cc21)OCO3)C(F)(F)F	ZINC000006240104	303935265	/nfs/dbraw/zinc/93/52/65/303935265.db2.gz	VZPDHWQSJUAYNW-QCOSWEINSA-N	-1	1	302.208	1.717	50	30		DDEAMM
C=CCOc1ccc(C(=O)N[C@H](C)c2nn[n-]n2)cc1OCC	ZINC000055369765	407201811	/nfs/dbraw/zinc/20/18/11/407201811.db2.gz	RBVWDWMRWAMURJ-SNVBAGLBSA-N	-1	1	317.349	1.654	50	30		DDEAMM
CNC(=O)c1cccc(C([O-])=C(C#N)c2nc(C)cc(C)n2)c1	ZINC000076089798	353398431	/nfs/dbraw/zinc/39/84/31/353398431.db2.gz	AHMRWGVFBCQGKJ-CQSZACIVSA-N	-1	1	308.341	1.943	50	30		DDEAMM
C/C(=N\N=C1/NC(=O)C(CC(=O)[O-])S1)c1ccccc1O	ZINC000005151613	181210042	/nfs/dbraw/zinc/21/00/42/181210042.db2.gz	TUQGIQKVZLEHMX-MIJYTDESSA-N	-1	1	307.331	1.179	50	30		DDEAMM
CCCCCCCCC1=C([O-])C(=O)[C@@H](C(=O)C(=O)OCC)C1=O	ZINC000101019302	407308671	/nfs/dbraw/zinc/30/86/71/407308671.db2.gz	SUMZOGZJAVDREJ-NEPJUHHUSA-N	-1	1	324.373	1.823	50	30		DDEAMM
N#Cc1ccc(S(=O)(=O)[N-]c2cccc3c2C[C@H](O)C3)cc1	ZINC000095407634	185356145	/nfs/dbraw/zinc/35/61/45/185356145.db2.gz	QAVQTKCYSRPCEX-CYBMUJFWSA-N	-1	1	314.366	1.819	50	30		DDEAMM
C#CCNC(=O)[C@H]1CCCN1C(=O)c1ccc2ccccc2c1[O-]	ZINC000058278066	184098373	/nfs/dbraw/zinc/09/83/73/184098373.db2.gz	TVQVGKRQYYHYRA-MRXNPFEDSA-N	-1	1	322.364	1.899	50	30		DDEAMM
Cc1cc(=O)[n-]c(SCC(=O)Nc2cccc(C#N)c2)n1	ZINC000004864480	181165012	/nfs/dbraw/zinc/16/50/12/181165012.db2.gz	GRULDRUANYZOLW-UHFFFAOYSA-N	-1	1	300.343	1.681	50	30		DDEAMM
N#Cc1cccc(S(=O)(=O)[N-]c2ccc(C(N)=O)cc2)c1	ZINC000006588874	181357953	/nfs/dbraw/zinc/35/79/53/181357953.db2.gz	NNTPDQNUVFDPCD-UHFFFAOYSA-N	-1	1	301.327	1.458	50	30		DDEAMM
N#Cc1nc2nc(SCC(=O)c3ccccc3)[n-]c(N)c-2n1	ZINC000001237420	406664816	/nfs/dbraw/zinc/66/48/16/406664816.db2.gz	JCQBZMJKTRPACH-UHFFFAOYSA-N	-1	1	310.342	1.782	50	30		DDEAMM
N#Cc1nc2nc(SCC(=O)c3ccccc3)nc(N)c2[n-]1	ZINC000001237420	406664826	/nfs/dbraw/zinc/66/48/26/406664826.db2.gz	JCQBZMJKTRPACH-UHFFFAOYSA-N	-1	1	310.342	1.782	50	30		DDEAMM
N#Cc1ccccc1COc1cccc(C(=O)Nc2nnn[n-]2)c1	ZINC000060380436	352869773	/nfs/dbraw/zinc/86/97/73/352869773.db2.gz	YGRCVVKHRNZBRC-UHFFFAOYSA-N	-1	1	320.312	1.903	50	30		DDEAMM
N#Cc1ccccc1COc1cccc(C(=O)Nc2nn[n-]n2)c1	ZINC000060380436	352869778	/nfs/dbraw/zinc/86/97/78/352869778.db2.gz	YGRCVVKHRNZBRC-UHFFFAOYSA-N	-1	1	320.312	1.903	50	30		DDEAMM
Cc1cc(=O)[n-]c(SCC(=O)Nc2ccccc2C#N)n1	ZINC000000309374	406638778	/nfs/dbraw/zinc/63/87/78/406638778.db2.gz	ORPAOFUGZREFQY-UHFFFAOYSA-N	-1	1	300.343	1.681	50	30		DDEAMM
CN(C)c1nc(Oc2ccc(/C=N/[O-])cc2)nc(N(C)C)n1	ZINC000013114114	406858735	/nfs/dbraw/zinc/85/87/35/406858735.db2.gz	DZKNNBBQRNHXPY-OQLLNIDSSA-N	-1	1	302.338	1.604	50	30		DDEAMM
Cc1nn(C(N)=S)c([O-])c1[C@H](c1ccccc1)C(C#N)C#N	ZINC000100007266	407306947	/nfs/dbraw/zinc/30/69/47/407306947.db2.gz	VXKQOLSLWBQYHW-CYBMUJFWSA-N	-1	1	311.370	1.784	50	30		DDEAMM
Cc1ccc(S(=O)(=O)[N-]C(=O)NCCc2ccccn2)cc1	ZINC000019927587	352169607	/nfs/dbraw/zinc/16/96/07/352169607.db2.gz	LGQWVFKFPUNYCG-UHFFFAOYSA-N	-1	1	319.386	1.825	50	30		DDEAMM
CCOc1ccc(/C=N\N=C2\NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000004795773	181153419	/nfs/dbraw/zinc/15/34/19/181153419.db2.gz	WVIICWILKCVGKW-SHLUWWQESA-N	-1	1	321.358	1.482	50	30		DDEAMM
O=C(/C=C\c1cnc(N2CCOCC2)nc1)c1ccc([O-])cc1	ZINC000098054980	407305104	/nfs/dbraw/zinc/30/51/04/407305104.db2.gz	VXQJHDUPUPJOPV-BHQIHCQQSA-N	-1	1	311.341	1.915	50	30		DDEAMM
COc1ccc(-c2nc(SCC(=O)[O-])[nH]c(=O)c2C#N)cc1	ZINC000005130620	181207996	/nfs/dbraw/zinc/20/79/96/181207996.db2.gz	XJUUICMKWVLKCB-UHFFFAOYSA-N	-1	1	317.326	1.494	50	30		DDEAMM
C=CCN1CNc2c(c(=O)[n-]c(=S)n2Cc2ccco2)C1	ZINC000019931770	182166287	/nfs/dbraw/zinc/16/62/87/182166287.db2.gz	SFLAOAIWGSWPCV-UHFFFAOYSA-N	-1	1	304.375	1.918	50	30		DDEAMM
COc1ccc(/C(C)=N\N=C2\NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000001198897	406664646	/nfs/dbraw/zinc/66/46/46/406664646.db2.gz	QIOOUWZCADDWBS-OUZNOSRWSA-N	-1	1	321.358	1.482	50	30		DDEAMM
COc1cccc(/C(C)=N/N=C2\NC(=O)C(CC(=O)[O-])S2)c1	ZINC000004472777	181111488	/nfs/dbraw/zinc/11/14/88/181111488.db2.gz	WFUUDTJOKKEOMJ-FNQVVVRFSA-N	-1	1	321.358	1.482	50	30		DDEAMM
COC(=O)c1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1	ZINC000105639693	194117116	/nfs/dbraw/zinc/11/71/16/194117116.db2.gz	PCIJAHIZZCTVCY-GTBONMDNSA-N	-1	1	314.293	1.701	50	30		DDEAMM
O=c1[n-]c(=O)c(COCC(F)(F)C(F)(F)C(F)(F)F)c[nH]1	ZINC000001755849	406678685	/nfs/dbraw/zinc/67/86/85/406678685.db2.gz	IXEUDEKRZXOLQA-UHFFFAOYSA-N	-1	1	324.152	1.413	50	30		DDEAMM
C=CCN1C(=O)C(=CNc2cccc(C)c2)C(=O)[N-]C1=S	ZINC000002832261	406702444	/nfs/dbraw/zinc/70/24/44/406702444.db2.gz	AZZFBZZDFSOPDD-XFXZXTDPSA-N	-1	1	301.371	1.720	50	30		DDEAMM
O=C1c2ccc([O-])cc2O/C1=C\N1CCC2(CC1)OCCO2	ZINC000012442606	406844894	/nfs/dbraw/zinc/84/48/94/406844894.db2.gz	RDYSLXCEXOQXSN-UVTDQMKNSA-N	-1	1	303.314	1.648	50	30		DDEAMM
Ic1cccc(CN=Nc2nn[n-]n2)c1	ZINC000004416094	181108273	/nfs/dbraw/zinc/10/82/73/181108273.db2.gz	BCRNLDZFNNOAFQ-BJMVGYQFSA-N	-1	1	314.090	1.250	50	30		DDEAMM
O=C([O-])CC1S/C(=N/N=C2\CCCc3ccccc32)NC1=O	ZINC000004520951	181119776	/nfs/dbraw/zinc/11/97/76/181119776.db2.gz	TZKUZSJGLPOSLB-PBSOMRJOSA-N	-1	1	317.370	1.789	50	30		DDEAMM
COc1ccc(/C(C)=N/N=C2/NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000004718974	181141846	/nfs/dbraw/zinc/14/18/46/181141846.db2.gz	QIOOUWZCADDWBS-FNQVVVRFSA-N	-1	1	321.358	1.482	50	30		DDEAMM
O=C([N-][C@@H]1C/C(=N/O)c2cc3c(cc21)OCO3)C(F)(F)F	ZINC000006240113	303824171	/nfs/dbraw/zinc/82/41/71/303824171.db2.gz	VZPDHWQSJUAYNW-FAIFBIHDSA-N	-1	1	302.208	1.717	50	30		DDEAMM
CCCCC(=O)N([O-])[C@H]1CC(=O)N(Cc2ccccc2)C1=O	ZINC000003985306	181060559	/nfs/dbraw/zinc/06/05/59/181060559.db2.gz	FJJDIXCCRRHQNP-ZDUSSCGKSA-N	-1	1	304.346	1.722	50	30	biogenic	DDEAMM
Cn1cc(/C=C2\CCc3cc([O-])ccc3C2=O)c(=O)n(C)c1=O	ZINC000072282624	406878209	/nfs/dbraw/zinc/87/82/09/406878209.db2.gz	MXFWTQZTBOEAJT-YRNVUSSQSA-N	-1	1	312.325	1.002	50	30		DDEAMM
Cc1ccc(-c2[n-][nH]c(=O)c(=O)c2N=Nc2ccccc2)cc1	ZINC000100136275	407307296	/nfs/dbraw/zinc/30/72/96/407307296.db2.gz	VKNQAMSXZOJKDX-HMMYKYKNSA-N	-1	1	306.325	1.866	50	30		DDEAMM
COc1ccccc1C=NN=C1NC(=O)C(CC(=O)[O-])S1	ZINC000004643975	181131745	/nfs/dbraw/zinc/13/17/45/181131745.db2.gz	IAHJSNGOWBAKDP-FBWGLTFQSA-N	-1	1	307.331	1.932	50	30		DDEAMM
Cc1nc(C2([N-]S(=O)(=O)c3ccccc3C#N)CCC2)no1	ZINC000032916495	406956745	/nfs/dbraw/zinc/95/67/45/406956745.db2.gz	ULMVIKHVVIOSAL-UHFFFAOYSA-N	-1	1	318.358	1.607	50	30		DDEAMM
CN(C)c1ccc(C=NN=C2NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000001863042	406677935	/nfs/dbraw/zinc/67/79/35/406677935.db2.gz	VSTLAGXYQPZCBE-UXYFDLPDSA-N	-1	1	320.374	1.989	50	30		DDEAMM
O=C1c2ccccc2S(=O)(=O)[N-]/C1=C\c1ccc(O)cc1	ZINC000009420595	285025696	/nfs/dbraw/zinc/02/56/96/285025696.db2.gz	NQIYPRCETQEQBT-LCYFTJDESA-N	-1	1	301.323	1.908	50	30		DDEAMM
C=CCN1C(=O)/C(=C\c2ccc(N(C)C)cc2)C(=O)[N-]C1=S	ZINC000012362866	406842397	/nfs/dbraw/zinc/84/23/97/406842397.db2.gz	MIUUSBPWRZLMTC-RAXLEYEMSA-N	-1	1	315.398	1.565	50	30		DDEAMM
CC(C)C/N=C1/SCC(c2ccc([O-])c(C(N)=O)c2)=NN1C	ZINC000096924924	185391761	/nfs/dbraw/zinc/39/17/61/185391761.db2.gz	LWLLBQMPOBFHGB-BMRADRMJSA-N	-1	1	320.418	1.886	50	30		DDEAMM
Cc1cc([O-])c(C(=O)C=Cc2cccc3c2OCO3)c(=O)o1	ZINC000044013249	183392886	/nfs/dbraw/zinc/39/28/86/183392886.db2.gz	SWLBIHBPBFAEKD-VBROQKIQSA-N	-1	1	300.266	1.644	50	30		DDEAMM
CN1CC=C2C(C(=O)[O-])=C(N)C(C#N)(C#N)[C@@H](c3ccco3)[C@@H]2C1	ZINC000004457794	406726893	/nfs/dbraw/zinc/72/68/93/406726893.db2.gz	RRRBINKRENZWKZ-BXUZGUMPSA-N	-1	1	324.340	1.196	50	30		DDEAMM
C=CCN1C(=O)/C(=C\c2ccc(OC)c(O)c2)C(=O)[N-]C1=S	ZINC000015276808	406879959	/nfs/dbraw/zinc/87/99/59/406879959.db2.gz	RZDBTRJQEGDAEV-YFHOEESVSA-N	-1	1	318.354	1.214	50	30		DDEAMM
Cc1nnc(C)n1NC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000002951037	406708155	/nfs/dbraw/zinc/70/81/55/406708155.db2.gz	ZBGHVAZIEPSYIM-UHFFFAOYSA-N	-1	1	309.351	1.050	50	30		DDEAMM
Cc1nnc(C)n1NC([O-])=NS(=O)(=O)c1ccc(C)cc1	ZINC000002951037	406708157	/nfs/dbraw/zinc/70/81/57/406708157.db2.gz	ZBGHVAZIEPSYIM-UHFFFAOYSA-N	-1	1	309.351	1.050	50	30		DDEAMM
C=CCN1C(=O)C(=Cc2ccc(O)c(OC)c2)C(=O)[N-]C1=S	ZINC000001252601	406665156	/nfs/dbraw/zinc/66/51/56/406665156.db2.gz	WUKKBZDWYXZJSQ-YFHOEESVSA-N	-1	1	318.354	1.625	50	30		DDEAMM
CC(=O)Nc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1	ZINC000028605398	696106416	/nfs/dbraw/zinc/10/64/16/696106416.db2.gz	CRUKFGFDBWHPKO-WHWKNOJMSA-N	-1	1	313.309	1.873	50	30		DDEAMM
O=C1OCc2ccc(-c3ccc(CN=Nc4nn[n-]n4)o3)cc21	ZINC000018173319	182095868	/nfs/dbraw/zinc/09/58/68/182095868.db2.gz	IBMNTXNCYMDQMD-GIDUJCDVSA-N	-1	1	310.273	1.576	50	30		DDEAMM
O=[P@@]([O-])(O)[C@@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000008016328	406774018	/nfs/dbraw/zinc/77/40/18/406774018.db2.gz	VCDTZELUHOABQI-UWTATZPHSA-N	-1	1	312.049	1.654	50	30		DDEAMM
Cc1cc([O-])c(C(=O)C=Cc2ccc3c(c2)OCO3)c(=O)o1	ZINC000033477518	406961558	/nfs/dbraw/zinc/96/15/58/406961558.db2.gz	KSCGIEFVSSOWMY-NSRYLSIASA-N	-1	1	300.266	1.644	50	30		DDEAMM
COc1ccc(C=NN=C2NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000252679168	222248206	/nfs/dbraw/zinc/24/82/06/222248206.db2.gz	IXAFTOCVNVDRDI-JTQLQIEISA-N	-1	1	307.331	1.091	50	30		DDEAMM
Cc1[nH]c(NC(=O)CSc2nc(C)cc(=O)[n-]2)c(C#N)c1C	ZINC000015082922	406878090	/nfs/dbraw/zinc/87/80/90/406878090.db2.gz	DWJZBSICYFGDKU-UHFFFAOYSA-N	-1	1	317.374	1.626	50	30		DDEAMM
CC(C)(C)CC(=O)NCC(=O)Nc1n[n-]c(C(F)(F)F)n1	ZINC000053797258	407173692	/nfs/dbraw/zinc/17/36/92/407173692.db2.gz	FSRAKOPOMQQNTL-UHFFFAOYSA-N	-1	1	307.276	1.964	50	30		DDEAMM
C[C@H](NC(=O)c1ccoc1)C(=O)Nc1n[n-]c(C(F)(F)F)n1	ZINC000044974619	418434895	/nfs/dbraw/zinc/43/48/95/418434895.db2.gz	XPRFVNMNJPXGAB-YFKPBYRVSA-N	-1	1	317.227	1.823	50	30		DDEAMM
C=CCOc1ccc([C@@H]2CC(=O)Nc3nc(N)[n-]c(=O)c32)cc1	ZINC000004944792	181177425	/nfs/dbraw/zinc/17/74/25/181177425.db2.gz	NWBVWABCCSAOHH-NSHDSACASA-N	-1	1	312.329	1.391	50	30		DDEAMM
Cc1nc(N2CCC(c3n[n-]c(=O)o3)CC2)c(Cl)cc1C#N	ZINC000292336423	223003118	/nfs/dbraw/zinc/00/31/18/223003118.db2.gz	BCBKCEHGJPBPLF-UHFFFAOYSA-N	-1	1	319.752	1.975	50	30		DDEAMM
O=C([O-])Cc1sc([N-][NH+]=CC=Cc2ccccc2)nc1O	ZINC000008691570	406793274	/nfs/dbraw/zinc/79/32/74/406793274.db2.gz	MDTSDNQPTIRIRQ-MMRDTSDASA-N	-1	1	303.343	1.748	50	30		DDEAMM
C=CCN1C(=O)C(=CN[C@@H]2CCC[C@H](C)[C@@H]2C)C(=O)[N-]C1=S	ZINC000105339569	407353310	/nfs/dbraw/zinc/35/33/10/407353310.db2.gz	RHJBEELGMSBUPV-CTANNQCISA-N	-1	1	321.446	1.714	50	30		DDEAMM
C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)C(=O)[N-]C1=S	ZINC000000242012	696005332	/nfs/dbraw/zinc/00/53/32/696005332.db2.gz	MIUUSBPWRZLMTC-JLHYYAGUSA-N	-1	1	315.398	1.565	50	30		DDEAMM
COc1cccc(/C(C)=N/N=C2/NC(=O)C(CC(=O)[O-])S2)c1	ZINC000004351505	181101264	/nfs/dbraw/zinc/10/12/64/181101264.db2.gz	WFUUDTJOKKEOMJ-AXLKIAQESA-N	-1	1	321.358	1.482	50	30		DDEAMM
CCCc1cc(=O)[n-]c(SCC(=O)N[C@@](C)(C#N)C(C)C)n1	ZINC000012565877	406848488	/nfs/dbraw/zinc/84/84/88/406848488.db2.gz	NMULSROZIPZEIW-HNNXBMFYSA-N	-1	1	322.434	1.869	50	30		DDEAMM
Cc1ccc(NS(=O)(=O)c2ccc(C#N)nc2)c(C(=O)[O-])c1	ZINC000089611961	407142239	/nfs/dbraw/zinc/14/22/39/407142239.db2.gz	IYNPTVJPJIBZQJ-UHFFFAOYSA-N	-1	1	317.326	1.761	50	30		DDEAMM
C[C@@H](C#N)[N-]S(=O)(=O)c1c(F)cccc1Br	ZINC000095439287	407214019	/nfs/dbraw/zinc/21/40/19/407214019.db2.gz	DREDGWXNXMXYND-LURJTMIESA-N	-1	1	307.144	1.779	50	30		DDEAMM
COC(=O)[N-]c1nn(-c2ccc(OC)cc2)c(=O)c(C#N)c1C	ZINC000001425327	406669723	/nfs/dbraw/zinc/66/97/23/406669723.db2.gz	UHNXXLDZSCCVIU-UHFFFAOYSA-N	-1	1	314.301	1.600	50	30		DDEAMM
CNC(=O)c1cccc(C([O-])=C(C#N)c2nc(C)cc(C)n2)c1	ZINC000076089797	353398334	/nfs/dbraw/zinc/39/83/34/353398334.db2.gz	AHMRWGVFBCQGKJ-AWEZNQCLSA-N	-1	1	308.341	1.943	50	30		DDEAMM
Cc1cc(C)nc([N-]S(=O)(=O)Cc2ccc(C#N)cc2)c1	ZINC000095988776	484016877	/nfs/dbraw/zinc/01/68/77/484016877.db2.gz	JJVWRHHPXVHTSI-UHFFFAOYSA-N	-1	1	301.371	2.512	50	30		DDEAMM
Cc1cc(=O)[n-]c(NN=Cc2cc(Br)ccc2O)n1	ZINC000009140099	406803367	/nfs/dbraw/zinc/80/33/67/406803367.db2.gz	FUEYAMPVHZVECP-MKMNVTDBSA-N	-1	1	323.150	1.992	50	30		DDEAMM
C=CCC1([C@H](CC(C)=O)c2ccccc2)C(=O)[N-]C(=O)NC1=O	ZINC000059369445	407224955	/nfs/dbraw/zinc/22/49/55/407224955.db2.gz	CYIBRMKJYIOLFC-CYBMUJFWSA-N	-1	1	314.341	1.678	50	30		DDEAMM
C=CCN1C(=O)C(=CN[C@@H]2CCC[C@@H](C)[C@@H]2C)C(=O)[N-]C1=S	ZINC000105339575	407353643	/nfs/dbraw/zinc/35/36/43/407353643.db2.gz	RHJBEELGMSBUPV-ROHRRLTFSA-N	-1	1	321.446	1.714	50	30		DDEAMM
CCCn1cc(C[N-]S(=O)(=O)c2ccsc2C#N)nn1	ZINC000952884297	775646214	/nfs/dbraw/zinc/64/62/14/775646214.db2.gz	ZJZDHIDWJQOWOM-UHFFFAOYSA-N	-1	1	311.392	1.100	50	30		DDEAMM
O=C([O-])CC1S/C(=N/N=C2C3CC4CC(C3)CC2C4)NC1=O	ZINC000004017955	181062773	/nfs/dbraw/zinc/06/27/73/181062773.db2.gz	OJJKRBNLZXVHEP-FIJQTJJSSA-N	-1	1	321.402	1.861	50	30		DDEAMM
N#Cc1cnc2ccccc2c1N1CCN(CCC(=O)[O-])CC1	ZINC000071798569	283242634	/nfs/dbraw/zinc/24/26/34/283242634.db2.gz	NTTVOFRFJMJVCD-UHFFFAOYSA-N	-1	1	310.357	1.703	50	30		DDEAMM
NC(=O)CSc1nnc(NN=Cc2ccccc2Cl)[n-]1	ZINC000020494508	182224638	/nfs/dbraw/zinc/22/46/38/182224638.db2.gz	GZKFVSAIAQKJDI-LHHJGKSTSA-N	-1	1	310.770	1.482	50	30		DDEAMM
CC(=O)C1C(=O)C(=O)N(CC(=O)[O-])[C@H]1c1ccc(Cl)cc1	ZINC000004638057	406726444	/nfs/dbraw/zinc/72/64/44/406726444.db2.gz	OVIHKSUTZZZWDB-LBPRGKRZSA-N	-1	1	309.705	1.709	50	30		DDEAMM
C=CCn1c(=O)cc([O-])nc1SCC(=O)N1CCCCC1	ZINC000013113754	406858267	/nfs/dbraw/zinc/85/82/67/406858267.db2.gz	UXJSQUHYHWHLOX-UHFFFAOYSA-N	-1	1	309.391	1.240	50	30		DDEAMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1	ZINC000018033871	406885564	/nfs/dbraw/zinc/88/55/64/406885564.db2.gz	QCOPOBCNXPBPIJ-TXEJJXNPSA-N	-1	1	312.391	1.707	50	30		DDEAMM
Cc1ccc(S(=O)(=O)N=C([O-])N2C[C@@H](C)O[C@@H](C)C2)cc1	ZINC000018033871	406885568	/nfs/dbraw/zinc/88/55/68/406885568.db2.gz	QCOPOBCNXPBPIJ-TXEJJXNPSA-N	-1	1	312.391	1.707	50	30		DDEAMM
Cc1nn(C(N)=S)c([O-])c1[C@@H](c1ccccc1)C(C#N)C#N	ZINC000100007264	407307070	/nfs/dbraw/zinc/30/70/70/407307070.db2.gz	VXKQOLSLWBQYHW-ZDUSSCGKSA-N	-1	1	311.370	1.784	50	30		DDEAMM
CCN(CC)C(=O)CSc1nnc(NN=Cc2ccco2)[n-]1	ZINC000006046217	520492788	/nfs/dbraw/zinc/49/27/88/520492788.db2.gz	BKPUWVSAZJOTJO-RIYZIHGNSA-N	-1	1	322.394	1.804	50	30		DDEAMM
O=C([O-])CC1S/C(=N/N=C/c2cccc(Cl)c2)NC1=O	ZINC000001152321	180848007	/nfs/dbraw/zinc/84/80/07/180848007.db2.gz	ZRTGMGCIYFPTCT-ISKYKNHCSA-N	-1	1	311.750	1.736	50	30		DDEAMM
COc1cc(C=NNc2nccc(=O)[n-]2)cc(OC)c1OC	ZINC000004160159	181079811	/nfs/dbraw/zinc/07/98/11/181079811.db2.gz	IQEXMTPOURPIKV-LZYBPNLTSA-N	-1	1	304.306	1.242	50	30		DDEAMM
CCOc1cc(/C=N/[O-])c(Br)cc1OCC(N)=O	ZINC000013914082	181909266	/nfs/dbraw/zinc/90/92/66/181909266.db2.gz	BFCRWBQQUXKIDQ-LHHJGKSTSA-N	-1	1	317.139	1.520	50	30		DDEAMM
O=c1cc(N=Cc2coc3ccc(O)cc3c2=O)[nH]c(=S)[n-]1	ZINC000101302282	407309276	/nfs/dbraw/zinc/30/92/76/407309276.db2.gz	IBYONVOAKPEVSC-PJQLUOCWSA-N	-1	1	315.310	1.995	50	30		DDEAMM
COc1ccc(-c2[n-][nH]c(=O)c(=O)c2N=Nc2ccccc2)cc1	ZINC000100342549	418492873	/nfs/dbraw/zinc/49/28/73/418492873.db2.gz	BJFATBSQFYABIK-HKWRFOASSA-N	-1	1	322.324	1.566	50	30		DDEAMM
C=CCN1C(=O)C(=Cc2ccc([N+](=O)[O-])o2)C(=O)[N-]C1=S	ZINC000004723880	181142134	/nfs/dbraw/zinc/14/21/34/181142134.db2.gz	DOQVNZHKEZTDBN-SOFGYWHQSA-N	-1	1	307.287	1.841	50	30		DDEAMM
CCOc1ccc(/C=N\N=C2\NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000004795771	181153370	/nfs/dbraw/zinc/15/33/70/181153370.db2.gz	WVIICWILKCVGKW-LWHXSLQUSA-N	-1	1	321.358	1.482	50	30		DDEAMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C(=O)NC)cc1	ZINC000040116173	183037043	/nfs/dbraw/zinc/03/70/43/183037043.db2.gz	SJWZXXCZFDQVRL-UHFFFAOYSA-N	-1	1	313.379	1.039	50	30		DDEAMM
CCCCNC([O-])=NS(=O)(=O)c1ccc(C(=O)NC)cc1	ZINC000040116173	183037045	/nfs/dbraw/zinc/03/70/45/183037045.db2.gz	SJWZXXCZFDQVRL-UHFFFAOYSA-N	-1	1	313.379	1.039	50	30		DDEAMM
COc1cc(Br)c([O-])c(/C=N/NC(N)=S)c1	ZINC000001392949	406668415	/nfs/dbraw/zinc/66/84/15/406668415.db2.gz	FJXMFGLNGKNABH-UUILKARUSA-N	-1	1	304.169	1.330	50	30		DDEAMM
Cc1cc([O-])c(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)c(=O)o1	ZINC000003543678	406719519	/nfs/dbraw/zinc/71/95/19/406719519.db2.gz	RIOIIMFXKJEUOW-BTKRWWFXSA-N	-1	1	301.254	1.823	50	30		DDEAMM
C/C(=N\N=C1\NC(=O)C(CC(=O)[O-])S1)c1ccc(F)cc1	ZINC000004709228	181140233	/nfs/dbraw/zinc/14/02/33/181140233.db2.gz	WOFDVIFOEBBBDH-NPVNMOQSSA-N	-1	1	309.322	1.612	50	30		DDEAMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc2c(c1)OCCO2	ZINC000040116209	183036918	/nfs/dbraw/zinc/03/69/18/183036918.db2.gz	OLCRGRFVLMFBHJ-UHFFFAOYSA-N	-1	1	314.363	1.450	50	30		DDEAMM
CCCCNC([O-])=NS(=O)(=O)c1ccc2c(c1)OCCO2	ZINC000040116209	183036921	/nfs/dbraw/zinc/03/69/21/183036921.db2.gz	OLCRGRFVLMFBHJ-UHFFFAOYSA-N	-1	1	314.363	1.450	50	30		DDEAMM
O=C([O-])c1ccc(NC(=O)C[n+]2cccc(/C=N/[O-])c2)cc1	ZINC000001812814	406678481	/nfs/dbraw/zinc/67/84/81/406678481.db2.gz	JPDJPAOZHVYXBW-LZYBPNLTSA-O	-1	1	300.294	1.119	50	30		DDEAMM
C[C@@H](NC(=O)c1ccoc1)C(=O)Nc1n[n-]c(C(F)(F)F)n1	ZINC000044974624	418435264	/nfs/dbraw/zinc/43/52/64/418435264.db2.gz	XPRFVNMNJPXGAB-RXMQYKEDSA-N	-1	1	317.227	1.823	50	30		DDEAMM
C#CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1[O-]	ZINC000058278065	184098177	/nfs/dbraw/zinc/09/81/77/184098177.db2.gz	TVQVGKRQYYHYRA-INIZCTEOSA-N	-1	1	322.364	1.899	50	30		DDEAMM
COc1cccc(C=CC(=O)c2c([O-])cc(C)oc2=O)c1OC	ZINC000035684750	406974248	/nfs/dbraw/zinc/97/42/48/406974248.db2.gz	DFWZOLGLAVMLAW-ZPIQOJFGSA-N	-1	1	316.309	1.932	50	30		DDEAMM
COc1cc(C=NNc2ncc(C)c(=O)[n-]2)cc(OC)c1O	ZINC000003901955	181055171	/nfs/dbraw/zinc/05/51/71/181055171.db2.gz	BLSQHCKDRBNESK-FRKPEAEDSA-N	-1	1	304.306	1.247	50	30		DDEAMM
C=CCOc1cccc(C=C2C(=O)[N-]C(=S)N2C(C)=O)c1	ZINC000004844898	181162024	/nfs/dbraw/zinc/16/20/24/181162024.db2.gz	HKEVJUDPSDQWNS-LCYFTJDESA-N	-1	1	302.355	1.856	50	30		DDEAMM
Nc1c(-c2nc3ccccc3[nH]2)c([O-])cn1N=Cc1ccncc1	ZINC000013689486	406866635	/nfs/dbraw/zinc/86/66/35/406866635.db2.gz	YRSSRQMKCKXQAB-AWQFTUOYSA-N	-1	1	318.340	1.504	50	30		DDEAMM
CCOC(=O)[N-]C(=O)C(=NNc1ccc(Cl)cc1)C(C)=O	ZINC000100326901	407307656	/nfs/dbraw/zinc/30/76/56/407307656.db2.gz	ODJAHYQAIZKWGM-BOPFTXTBSA-N	-1	1	311.725	1.970	50	30		DDEAMM
O=C(/C=C/c1cnc(N2CCOCC2)nc1)c1ccc([O-])cc1	ZINC000084387531	696557470	/nfs/dbraw/zinc/55/74/70/696557470.db2.gz	VXQJHDUPUPJOPV-LZCJLJQNSA-N	-1	1	311.341	1.915	50	30		DDEAMM
COc1cc(C=NNc2nc(C)cc(=O)[n-]2)cc(OC)c1O	ZINC000254739443	698408139	/nfs/dbraw/zinc/40/81/39/698408139.db2.gz	GJFQKDBQPDCNHZ-UHFFFAOYSA-N	-1	1	304.306	1.659	50	30		DDEAMM
COC[C@@](C)(C#N)NC(=O)c1ccc(Br)cc1[O-]	ZINC000092602402	185328559	/nfs/dbraw/zinc/32/85/59/185328559.db2.gz	JOCLYPURIZFQKM-GFCCVEGCSA-N	-1	1	313.151	1.813	50	30		DDEAMM
Cc1cc(N(CCC#N)C(=O)Cn2nc[n-]c2=O)ccc1Cl	ZINC000096010346	407223924	/nfs/dbraw/zinc/22/39/24/407223924.db2.gz	KCKKUMCECNAXJI-UHFFFAOYSA-N	-1	1	319.752	1.480	50	30		DDEAMM
C#CCOc1ccc(Cl)cc1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000002937507	406708057	/nfs/dbraw/zinc/70/80/57/406708057.db2.gz	JOMAMMQICMOQEG-UHFFFAOYSA-N	-1	1	320.757	1.266	50	30		DDEAMM
O=c1cn[n-]c(=S)n1N=Cc1cccc(Br)c1	ZINC000000149370	257234199	/nfs/dbraw/zinc/23/41/99/257234199.db2.gz	QUHJWGRNAUPJBE-WLRTZDKTSA-N	-1	1	311.164	1.946	50	30		DDEAMM
COc1ccc(C=NN=C2NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000252679169	222248238	/nfs/dbraw/zinc/24/82/38/222248238.db2.gz	IXAFTOCVNVDRDI-SNVBAGLBSA-N	-1	1	307.331	1.091	50	30		DDEAMM
COc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1OC	ZINC000003095543	295052267	/nfs/dbraw/zinc/05/22/67/295052267.db2.gz	ZVMHOGGYUSRRSF-NBUZRDOWSA-N	-1	1	316.309	1.932	50	30		DDEAMM
CC(=O)C1C(=O)C(=O)N(CC(=O)[O-])[C@@H]1c1ccc(Cl)cc1	ZINC000004638058	181130900	/nfs/dbraw/zinc/13/09/00/181130900.db2.gz	OVIHKSUTZZZWDB-GFCCVEGCSA-N	-1	1	309.705	1.709	50	30		DDEAMM
C=CCN1C(=O)/C(=C/c2ccc(OC)c(C)c2)C(=O)[N-]C1=S	ZINC000004723755	181142186	/nfs/dbraw/zinc/14/21/86/181142186.db2.gz	MIESUEICTQJBBW-FMIVXFBMSA-N	-1	1	316.382	1.816	50	30		DDEAMM
O=C([O-])CC1S/C(=N/N=C/c2cccc(Cl)c2)NC1=O	ZINC000004755764	181148937	/nfs/dbraw/zinc/14/89/37/181148937.db2.gz	ZRTGMGCIYFPTCT-RGEMTFFCSA-N	-1	1	311.750	1.736	50	30		DDEAMM
C#CCOC(=O)[N-]C(=O)c1c(C)noc1-c1snnc1C	ZINC000012369722	257263410	/nfs/dbraw/zinc/26/34/10/257263410.db2.gz	CTZGBZQWWIBHCH-UHFFFAOYSA-N	-1	1	306.303	1.310	50	30		DDEAMM
C=CCn1c(=O)cc([O-])nc1SCC(=O)Nc1ccccc1	ZINC000000504065	406651988	/nfs/dbraw/zinc/65/19/88/406651988.db2.gz	OFSUWSQEVCECDT-UHFFFAOYSA-N	-1	1	317.370	1.866	50	30		DDEAMM
Cc1cc([O-])c(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)c(=O)o1	ZINC000003543679	406718327	/nfs/dbraw/zinc/71/83/27/406718327.db2.gz	RIOIIMFXKJEUOW-GBXSZLQWSA-N	-1	1	301.254	1.823	50	30		DDEAMM
C=CCN1C(=O)[N-]C(=O)[C@@]2(Cc3cc(C)ccc3N(C)C2)C1=O	ZINC000008997644	406800486	/nfs/dbraw/zinc/80/04/86/406800486.db2.gz	CVWNEFQZMVTKDM-KRWDZBQOSA-N	-1	1	313.357	1.238	50	30		DDEAMM
Cc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)[N-]C(=S)NC1=O	ZINC000004671711	281017393	/nfs/dbraw/zinc/01/73/93/281017393.db2.gz	PWLLYXLSIPYUCK-UHFFFAOYSA-N	-1	1	307.291	1.042	50	30		DDEAMM
Cc1ccc([N+](=O)[O-])cc1N/N=C1\C(=O)[N-]C(=S)NC1=O	ZINC000004671711	281017394	/nfs/dbraw/zinc/01/73/94/281017394.db2.gz	PWLLYXLSIPYUCK-UHFFFAOYSA-N	-1	1	307.291	1.042	50	30		DDEAMM
Cc1ccc(S(=O)([O-])=NC(=O)NCC[NH+]2CCCC2)cc1	ZINC000023640289	539030313	/nfs/dbraw/zinc/03/03/13/539030313.db2.gz	LODVMMDYROIVFQ-UHFFFAOYSA-N	-1	1	311.407	1.283	50	30		DDEAMM
COc1cccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)c1	ZINC000005606214	181262924	/nfs/dbraw/zinc/26/29/24/181262924.db2.gz	LWCCFPXDZUDWBF-UQDQQJHMSA-N	-1	1	307.331	1.091	50	30		DDEAMM
C=CCN1C(=O)/C(=C/c2ccccc2OC)C(=O)[N-]C1=S	ZINC000002493566	406690842	/nfs/dbraw/zinc/69/08/42/406690842.db2.gz	AGQSVRPCZUGXIJ-PKNBQFBNSA-N	-1	1	302.355	1.508	50	30		DDEAMM
N#Cc1ccccc1-c1ccc(C=C2C(=O)[N-]C(=S)NC2=O)o1	ZINC000000366180	406643218	/nfs/dbraw/zinc/64/32/18/406643218.db2.gz	KMXPTJGXRJWTTF-UHFFFAOYSA-N	-1	1	323.333	1.733	50	30		DDEAMM
CN(C)C=Nn1cc([O-])c(-c2nc3ccccc3s2)c1N	ZINC000254383873	407463532	/nfs/dbraw/zinc/46/35/32/407463532.db2.gz	NSZPRNSBFDKOCQ-UHFFFAOYSA-N	-1	1	301.375	1.313	50	30		DDEAMM
COc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)c(OC)c1	ZINC000022227829	182313830	/nfs/dbraw/zinc/31/38/30/182313830.db2.gz	OGBAFEPEXYKLNH-YERXGYGTSA-N	-1	1	316.309	1.932	50	30		DDEAMM
C[N-]S(=O)(=O)c1ccc(C(=O)Nc2cccc(C#N)c2)o1	ZINC000031486026	406940073	/nfs/dbraw/zinc/94/00/73/406940073.db2.gz	NAJZRFGEMFPJNV-UHFFFAOYSA-N	-1	1	305.315	1.312	50	30		DDEAMM
CCCCCCCCC1=C([O-])C(=O)[C@@H](C(=O)C(=O)OCC)C1=O	ZINC000101019306	407308781	/nfs/dbraw/zinc/30/87/81/407308781.db2.gz	SUMZOGZJAVDREJ-RYUDHWBXSA-N	-1	1	324.373	1.823	50	30		DDEAMM
Cc1cc([O-])c(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)c(=O)o1	ZINC000106111935	407358216	/nfs/dbraw/zinc/35/82/16/407358216.db2.gz	RIOIIMFXKJEUOW-ZBKLQPJUSA-N	-1	1	301.254	1.823	50	30		DDEAMM
O=C(CSc1nnc(NN=Cc2ccco2)[n-]1)NC1CC1	ZINC000006333982	527085262	/nfs/dbraw/zinc/08/52/62/527085262.db2.gz	USGOAJPDURZQEP-AWNIVKPZSA-N	-1	1	306.351	1.214	50	30		DDEAMM
CN(C)S(=O)(=O)c1cc2cccc3c2c(c1)C(=O)N([O-])C3=O	ZINC000048524099	352541428	/nfs/dbraw/zinc/54/14/28/352541428.db2.gz	KEBMGTDMTVASBB-UHFFFAOYSA-N	-1	1	320.326	1.075	50	30		DDEAMM
C=CCn1c(=S)[n-]c(=O)c2c1NCN(C[C@@H]1CCCO1)C2	ZINC000020567691	182233558	/nfs/dbraw/zinc/23/35/58/182233558.db2.gz	DDBWUOAUUJKZIO-JTQLQIEISA-N	-1	1	308.407	1.456	50	30		DDEAMM
C=CCN1C(=O)C(=Cc2ccc(OC)cc2)C(=O)[N-]C1=S	ZINC000001293733	406666184	/nfs/dbraw/zinc/66/61/84/406666184.db2.gz	JOERLLOSCJBBPG-XFXZXTDPSA-N	-1	1	302.355	1.919	50	30		DDEAMM
CCOC(=O)[N-]C(=O)C(=NNc1cccc(OC)c1)C(C)=O	ZINC000100219644	407307691	/nfs/dbraw/zinc/30/76/91/407307691.db2.gz	IQLCTARDFAMVJU-SFQUDFHCSA-N	-1	1	307.306	1.325	50	30		DDEAMM
C=CCN1C(=O)C(=CN[C@@H]2CCC[C@@H](C)[C@H]2C)C(=O)[N-]C1=S	ZINC000020463404	182220745	/nfs/dbraw/zinc/22/07/45/182220745.db2.gz	RHJBEELGMSBUPV-WKNNPZMSSA-N	-1	1	321.446	1.714	50	30		DDEAMM
Cc1csc(-c2c([O-])cn(N=Cc3ccc(O)cc3)c2N)n1	ZINC000013693118	406866034	/nfs/dbraw/zinc/86/60/34/406866034.db2.gz	ORIAQRIUHONGFX-UBKPWBPPSA-N	-1	1	314.370	1.703	50	30		DDEAMM
C=c1nc(-c2ccco2)[n-]c(=O)c1=C(C)NN1CCOCC1	ZINC000254868737	407466531	/nfs/dbraw/zinc/46/65/31/407466531.db2.gz	UDHAEYKXOXLYEB-UHFFFAOYSA-N	-1	1	302.334	1.807	50	30		DDEAMM
Cc1cc(=O)[n-]c(NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)n1	ZINC000885838260	708636542	/nfs/dbraw/zinc/63/65/42/708636542.db2.gz	ZZUULYGIQPWWJA-UHFFFAOYSA-N	-1	1	317.261	1.574	50	30		DDEAMM
CCOC(=O)[N-]C(=O)C(=NNc1ccc(F)cc1F)C(C)=O	ZINC000252427809	222244441	/nfs/dbraw/zinc/24/44/41/222244441.db2.gz	GSLVVRBEBZFAOE-UHFFFAOYSA-N	-1	1	313.260	1.594	50	30		DDEAMM
N#C[C@H]1CCCN(C(=O)c2cnc(-c3ccccc3)[n-]c2=O)C1	ZINC000091907801	526513345	/nfs/dbraw/zinc/51/33/45/526513345.db2.gz	CDPCJVPKUIJQIU-GFCCVEGCSA-N	-1	1	308.341	1.813	50	30		DDEAMM
Cc1cc([O-])c(C(=O)C=Cc2ccc3c(c2)OCCO3)c(=O)o1	ZINC000048520972	696213404	/nfs/dbraw/zinc/21/34/04/696213404.db2.gz	ZEVONAYHYJHSBU-OUMXJLHTSA-N	-1	1	314.293	1.686	50	30		DDEAMM
COc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1O	ZINC000003582075	181037001	/nfs/dbraw/zinc/03/70/01/181037001.db2.gz	MJFBBCSMLFBFJO-SJDLMVEWSA-N	-1	1	302.282	1.629	50	30		DDEAMM
Cc1nnc(NC([O-])=NS(=O)(=O)c2ccc(C)cc2)s1	ZINC000004108564	181073958	/nfs/dbraw/zinc/07/39/58/181073958.db2.gz	OFWVVSQWNHEQBL-UHFFFAOYSA-N	-1	1	312.376	1.870	50	30		DDEAMM
Cc1nnc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)s1	ZINC000004108564	181073959	/nfs/dbraw/zinc/07/39/59/181073959.db2.gz	OFWVVSQWNHEQBL-UHFFFAOYSA-N	-1	1	312.376	1.870	50	30		DDEAMM
CC(C)(C)S(=O)(=O)/C(C#N)=N\[N-]c1ccc2c(c1)OCO2	ZINC000012855900	406853787	/nfs/dbraw/zinc/85/37/87/406853787.db2.gz	PYVIIBZQTUSBQE-VBKFSLOCSA-N	-1	1	309.347	1.878	50	30		DDEAMM
COc1cc(C=NNc2nc(C)cc(=O)[n-]2)cc(OC)c1O	ZINC000015007574	406879044	/nfs/dbraw/zinc/87/90/44/406879044.db2.gz	GJFQKDBQPDCNHZ-VIZOYTHASA-N	-1	1	304.306	1.247	50	30		DDEAMM
Cc1cc([O-])c(C(=O)C=Cc2ccc3c(c2)OCO3)c(=O)o1	ZINC000033477520	406962094	/nfs/dbraw/zinc/96/20/94/406962094.db2.gz	KSCGIEFVSSOWMY-HKLWWIALSA-N	-1	1	300.266	1.644	50	30		DDEAMM
Cc1cc([O-])c(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)c(=O)o1	ZINC000106111939	407358424	/nfs/dbraw/zinc/35/84/24/407358424.db2.gz	RIOIIMFXKJEUOW-HJHHMULASA-N	-1	1	301.254	1.823	50	30		DDEAMM
O=C(Cc1nc2[nH]c(=S)[nH]c(=O)c2[n-]c1=O)c1ccccc1	ZINC000018145604	182094460	/nfs/dbraw/zinc/09/44/60/182094460.db2.gz	RLVSQCAIXKYJCU-SOFGYWHQSA-N	-1	1	314.326	1.976	50	30		DDEAMM
O=C(Cc1nc2[nH]c(=S)[n-]c(=O)c2[nH]c1=O)c1ccccc1	ZINC000018145604	182094462	/nfs/dbraw/zinc/09/44/62/182094462.db2.gz	RLVSQCAIXKYJCU-SOFGYWHQSA-N	-1	1	314.326	1.976	50	30		DDEAMM
CCOc1cc(CN=Nc2nn[n-]n2)cc([N+](=O)[O-])c1OCC	ZINC000009972309	406816758	/nfs/dbraw/zinc/81/67/58/406816758.db2.gz	CFWVYPITDTXYAM-NTUHNPAUSA-N	-1	1	321.297	1.351	50	30		DDEAMM
CN(CC(=O)Nc1c([O-])cccc1F)c1ccc(C#N)cn1	ZINC000083857613	483984983	/nfs/dbraw/zinc/98/49/83/483984983.db2.gz	MJGCGDUPQFJJAI-UHFFFAOYSA-N	-1	1	300.293	1.873	50	30		DDEAMM
COc1ccc(-c2n[n-]c(=S)n2CCC(=O)NCC#N)cc1	ZINC000081622656	192304345	/nfs/dbraw/zinc/30/43/45/192304345.db2.gz	QYYLUXZUCWQCSV-UHFFFAOYSA-N	-1	1	317.374	1.646	50	30		DDEAMM
COc1cccc(C=CC(=O)c2c([O-])cc(C)oc2=O)c1OC	ZINC000023324634	182357400	/nfs/dbraw/zinc/35/74/00/182357400.db2.gz	DFWZOLGLAVMLAW-KIUWMYQTSA-N	-1	1	316.309	1.932	50	30		DDEAMM
C=CCC1([C@@H](CC(C)=O)c2ccccc2)C(=O)[N-]C(=O)NC1=O	ZINC000059369444	184138042	/nfs/dbraw/zinc/13/80/42/184138042.db2.gz	CYIBRMKJYIOLFC-ZDUSSCGKSA-N	-1	1	314.341	1.678	50	30		DDEAMM
CCOC(=O)C(Cl)=N[N-]c1c(C(=O)OCC)cnn1C	ZINC000100009721	407307024	/nfs/dbraw/zinc/30/70/24/407307024.db2.gz	TZLIVOLYCVSGMK-ZSOIEALJSA-N	-1	1	302.718	1.124	50	30		DDEAMM
CN(C)S(=O)(=O)c1ccc2c3c1cccc3C(=O)N([O-])C2=O	ZINC000048524100	352541713	/nfs/dbraw/zinc/54/17/13/352541713.db2.gz	ILIVQPXNASQVSR-UHFFFAOYSA-N	-1	1	320.326	1.075	50	30		DDEAMM
COC(=O)C(OC)(OC)[C@H](c1ccccc1)[C@@H](C#N)C(=O)[O-]	ZINC000004568214	406727014	/nfs/dbraw/zinc/72/70/14/406727014.db2.gz	HXXWQAUMSYFMIN-VXGBXAGGSA-N	-1	1	307.302	1.157	50	30		DDEAMM
C=CCn1nnc([N-]C(=O)c2c(F)c(F)c(F)c(F)c2F)n1	ZINC000010010719	406816478	/nfs/dbraw/zinc/81/64/78/406816478.db2.gz	NPWDUBDWUCBNBB-UHFFFAOYSA-N	-1	1	319.193	1.807	50	30		DDEAMM
Cc1nc(C(=O)NCc2n[n-]c(=S)n2C2CC2)ccc1C#N	ZINC000078719104	407042642	/nfs/dbraw/zinc/04/26/42/407042642.db2.gz	DEBSQTFFJIPJKX-UHFFFAOYSA-N	-1	1	314.374	1.781	50	30		DDEAMM
C=CCn1c([C@@H]2CCCN(S(=O)(=O)CC)C2)n[n-]c1=S	ZINC000013322703	181842799	/nfs/dbraw/zinc/84/27/99/181842799.db2.gz	LBATVVNRMCOOLF-SNVBAGLBSA-N	-1	1	316.452	1.656	50	30		DDEAMM
COc1ccc([C@@H]2C(C(C)=O)C(=O)C(=O)N2CC(=O)[O-])cc1	ZINC000000283225	406637547	/nfs/dbraw/zinc/63/75/47/406637547.db2.gz	LQHLXOBIIJVCHE-CYBMUJFWSA-N	-1	1	305.286	1.064	50	30	biogenic	DDEAMM
Cc1cc([O-])c(C(=O)C=Cc2ccc3c(c2)OCCO3)c(=O)o1	ZINC000048520973	696213521	/nfs/dbraw/zinc/21/35/21/696213521.db2.gz	ZEVONAYHYJHSBU-ZENLRNHISA-N	-1	1	314.293	1.686	50	30		DDEAMM
CC(=O)Nc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1	ZINC000221984574	201598519	/nfs/dbraw/zinc/59/85/19/201598519.db2.gz	CRUKFGFDBWHPKO-SBSDFTTDSA-N	-1	1	313.309	1.873	50	30		DDEAMM
COc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)c(OC)c1	ZINC000022227832	182313532	/nfs/dbraw/zinc/31/35/32/182313532.db2.gz	OGBAFEPEXYKLNH-BIENSFFJSA-N	-1	1	316.309	1.932	50	30		DDEAMM
O=C(NCC#Cc1ccccc1)c1nc2ccccc2c(=O)[n-]1	ZINC000071911539	406866928	/nfs/dbraw/zinc/86/69/28/406866928.db2.gz	BECRRRWVFRSWRG-UHFFFAOYSA-N	-1	1	303.321	1.705	50	30		DDEAMM
O=C([O-])CC1S/C(=N\N=C\c2ccccc2Cl)NC1=O	ZINC000002250289	406684283	/nfs/dbraw/zinc/68/42/83/406684283.db2.gz	BVDDGOIHXXZQDP-RGEMTFFCSA-N	-1	1	311.750	1.736	50	30		DDEAMM
O=C1c2ccccc2S(=O)(=O)[N-]/C1=C\c1ccc(O)c(O)c1	ZINC000009421805	406809509	/nfs/dbraw/zinc/80/95/09/406809509.db2.gz	FZHSCMBNWMEBKE-XFFZJAGNSA-N	-1	1	317.322	1.614	50	30		DDEAMM
Cn1[n-]cc2c(=NC(=O)c3c(F)cc(C#N)cc3F)ccnc1-2	ZINC000606445929	422460054	/nfs/dbraw/zinc/46/00/54/422460054.db2.gz	WNOZIGRNCQPFJZ-UHFFFAOYSA-N	-1	1	313.267	1.744	50	30		DDEAMM
O=C([O-])c1ccccc1NC(=O)C[n+]1cccc(C=N[O-])c1	ZINC000252677925	222247502	/nfs/dbraw/zinc/24/75/02/222247502.db2.gz	BEXNRVDDJGADNC-UHFFFAOYSA-O	-1	1	300.294	1.119	50	30		DDEAMM