smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(OC)c(OC)cc1CN=Nc1nnn[n-]1	ZINC000013303763	348026452	/nfs/dbraw/zinc/02/64/52/348026452.db2.gz	NAYUZSMBALENKY-WUXMJOGZSA-N	-1	0	278.272	0.672	40	30		CCEBRM
Cc1n[n-]c(N/N=C2\c3ccccc3NC2=O)nc1=O	ZINC000016952349	348050932	/nfs/dbraw/zinc/05/09/32/348050932.db2.gz	BYFPGAOWJDAWRK-UHFFFAOYSA-N	-1	0	270.252	0.242	40	30		CCEBRM
CCOC(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1	ZINC000144854864	350463663	/nfs/dbraw/zinc/46/36/63/350463663.db2.gz	VPJUWXCHOPTBNN-UHFFFAOYSA-N	-1	0	254.267	0.993	40	30		CCEBRM
COc1cc(CN=Nc2nnn[n-]2)ccc1OCCO	ZINC000005675526	388764022	/nfs/dbraw/zinc/76/40/22/388764022.db2.gz	NKDRSBGVLWNVFB-KPKJPENVSA-N	-1	0	278.272	0.025	40	30		CCEBRM
CCc1n[n-]c(=N/N=C/c2ccc(C(=O)OC)cc2)n1N	ZINC000408720748	389375721	/nfs/dbraw/zinc/37/57/21/389375721.db2.gz	YEYZHNBSOSHBPI-OVCLIPMQSA-N	-1	0	288.311	0.209	40	30		CCEBRM
CS(=O)(=O)[C@H](CO)/C(=N/[O-])c1ccc(F)cc1	ZINC000096524650	389063926	/nfs/dbraw/zinc/06/39/26/389063926.db2.gz	LTFLKHZTLDSFFJ-UUOLZROSSA-N	-1	0	261.274	0.410	40	30		CCEBRM
O=C([O-])C[C@H]1C(=O)N2CCCNC2=C1C(=O)C(F)(F)F	ZINC000103584657	389078512	/nfs/dbraw/zinc/07/85/12/389078512.db2.gz	NKRQSHDGLZDGBO-RXMQYKEDSA-N	-1	0	292.213	0.256	40	30		CCEBRM
N#Cc1ccccc1N1C[C@]23C=C[C@H](O2)[C@H](C(=O)[O-])[C@@H]3C1=O	ZINC000003882509	303206326	/nfs/dbraw/zinc/20/63/26/303206326.db2.gz	XHORVXDSTBICDQ-JFILPPLUSA-N	-1	0	296.282	0.929	40	30		CCEBRM
COC(=O)c1[n-]n(-c2ccc(C#N)cc2)c(=O)c1CCO	ZINC000100758238	349659463	/nfs/dbraw/zinc/65/94/63/349659463.db2.gz	NGFDUFYNKJFFQT-NSHDSACASA-N	-1	0	287.275	0.432	40	30		CCEBRM
NNC(=S)N/N=C/C(Cl)=C(/Cl)C(=O)[O-]	ZINC000104284985	349713605	/nfs/dbraw/zinc/71/36/05/349713605.db2.gz	VSPZJSXPAWDVPF-NNWRONHCSA-N	-1	0	257.102	0.084	40	30		CCEBRM
CCCCCCCC(=O)NCC(=O)NCC(=O)[O-]	ZINC000001756920	347962411	/nfs/dbraw/zinc/96/24/11/347962411.db2.gz	PIJJUTPPWHEMBR-UHFFFAOYSA-N	-1	0	258.318	0.664	40	30		CCEBRM
C[C@H](O)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000016979995	348051840	/nfs/dbraw/zinc/05/18/40/348051840.db2.gz	DCIGSIDBQJGGKW-CFJTWRRYSA-N	-1	0	298.211	0.736	40	30		CCEBRM
C#CC[C@@](CC(=O)OCC)(NC(=O)[O-])C(=O)OCC	ZINC000255188104	352541532	/nfs/dbraw/zinc/54/15/32/352541532.db2.gz	IOGSMPCJLXVISY-LBPRGKRZSA-N	-1	0	271.269	0.532	40	30		CCEBRM
N#CC1(C(=O)[O-])C[C@@H]2[C@@H](C1)[C@@H]1CS(=O)(=O)C[C@@H]21	ZINC000217451913	189710125	/nfs/dbraw/zinc/71/01/25/189710125.db2.gz	UIYYKNXBUXXKJC-HXFLIBJXSA-N	-1	0	255.295	0.282	40	30		CCEBRM
O=C([O-])/C=C/C(=O)C(=O)N1CCC[C@H](C(F)(F)F)C1	ZINC000005480449	170103458	/nfs/dbraw/zinc/10/34/58/170103458.db2.gz	WKUPAQYESKYEJI-SDLBARTOSA-N	-1	0	279.214	0.997	40	30		CCEBRM
C=CCn1nnc([N-]S(=O)(=O)c2ccc(C)cc2)n1	ZINC000010010790	170394855	/nfs/dbraw/zinc/39/48/55/170394855.db2.gz	YTCRYTYQFJHMRM-UHFFFAOYSA-N	-1	0	279.325	0.968	40	30		CCEBRM
CC1=NN(C(N)=S)C(=O)C1=N[N-]c1nccs1	ZINC000012413071	419406061	/nfs/dbraw/zinc/40/60/61/419406061.db2.gz	XNEHOPIRXYGAQK-VZUCSPMQSA-N	-1	0	268.327	0.373	40	30		CCEBRM
COc1ccc(S(=O)(=O)N/N=C/C(=O)[O-])cc1	ZINC000001559498	347955839	/nfs/dbraw/zinc/95/58/39/347955839.db2.gz	BHAJEYKQHZPCHD-UXBLZVDNSA-N	-1	0	258.255	0.044	40	30		CCEBRM
COc1cccc(/C=N/N=c2[n-]nc(C)n2N)c1OC	ZINC000408972779	389376805	/nfs/dbraw/zinc/37/68/05/389376805.db2.gz	DWGYBTHWHAGSDH-VGOFMYFVSA-N	-1	0	276.300	0.185	40	30		CCEBRM
O=C([O-])C#Cc1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000085396952	179050145	/nfs/dbraw/zinc/05/01/45/179050145.db2.gz	DBPSPEYINJIUFL-UHFFFAOYSA-N	-1	0	279.317	0.907	40	30		CCEBRM
COc1ccc(CN=Nc2nnn[n-]2)c([N+](=O)[O-])c1OC	ZINC000016215750	348045232	/nfs/dbraw/zinc/04/52/32/348045232.db2.gz	ZGBQDVFFSGAZFM-VZUCSPMQSA-N	-1	0	293.243	0.571	40	30		CCEBRM
O=C([O-])CCNC=C1C(=O)Oc2ccccc2C1=O	ZINC000034145500	348149116	/nfs/dbraw/zinc/14/91/16/348149116.db2.gz	KOVIMRXCMYBPIZ-VQHVLOKHSA-N	-1	0	261.233	0.737	40	30		CCEBRM
O=C([O-])CCNC=C1C(=O)ON=C1c1ccccc1	ZINC000239562666	352304195	/nfs/dbraw/zinc/30/41/95/352304195.db2.gz	JOPVHDLPMFAXTA-UHFFFAOYSA-N	-1	0	260.249	0.896	40	30		CCEBRM
C(=N/N[C@H]1N=c2[n-]c3ccccc3c2=NN1)\c1cccs1	ZINC000000241135	169584479	/nfs/dbraw/zinc/58/44/79/169584479.db2.gz	DXTRNIICRDGWIC-VLHYRRCOSA-N	-1	0	296.359	0.894	40	30		CCEBRM
CS(=O)(=O)[C@H](CO)/C(=N/[O-])c1ccccc1F	ZINC000096524652	389064070	/nfs/dbraw/zinc/06/40/70/389064070.db2.gz	ZTXGNRJXXYZFBG-UUOLZROSSA-N	-1	0	261.274	0.410	40	30		CCEBRM
COc1ccc([N+](=O)[O-])cc1CN=Nc1nnn[n-]1	ZINC000004714565	170004125	/nfs/dbraw/zinc/00/41/25/170004125.db2.gz	KHEHHWNVUGYKQV-BJMVGYQFSA-N	-1	0	263.217	0.563	40	30		CCEBRM
Cc1nnc(NN=Cc2ccc([N+](=O)[O-])o2)[n-]c1=O	ZINC000008652645	170343852	/nfs/dbraw/zinc/34/38/52/170343852.db2.gz	HOLJAJCUZJZLJK-WMZJFQQLSA-N	-1	0	264.201	0.833	40	30		CCEBRM
CCOC(=O)/C(=N/[O-])C1=CSC2=NNC(C)(C)N12	ZINC000102910740	349686495	/nfs/dbraw/zinc/68/64/95/349686495.db2.gz	JTUZSSGRQFBFET-KPKJPENVSA-N	-1	0	270.314	0.880	40	30		CCEBRM
NNC(=S)N/N=C/C(Cl)=C(\Cl)C(=O)[O-]	ZINC000017196756	348054038	/nfs/dbraw/zinc/05/40/38/348054038.db2.gz	VSPZJSXPAWDVPF-UZZALQNOSA-N	-1	0	257.102	0.084	40	30		CCEBRM
C=CCOC(=O)[C@H](C)OC(=O)/C(Cl)=C\C(=O)[O-]	ZINC000006425683	170200352	/nfs/dbraw/zinc/20/03/52/170200352.db2.gz	USJFEYUMOPEANA-YXXZKMSWSA-N	-1	0	262.645	0.855	40	30		CCEBRM
O=C([O-])C[C@H]1C(=O)N2CCNC2=C1C(=O)c1cccnc1	ZINC000062716254	256723647	/nfs/dbraw/zinc/72/36/47/256723647.db2.gz	WKLQCFOOYPNVCM-SECBINFHSA-N	-1	0	287.275	0.012	40	30		CCEBRM
Cc1ccc(S(=O)(=O)O[C@H]2CCN(CC(=O)[O-])C2)cc1	ZINC000079390417	388994989	/nfs/dbraw/zinc/99/49/89/388994989.db2.gz	CIKILLYXVZUPLP-NSHDSACASA-N	-1	0	299.348	0.859	40	30		CCEBRM
O=C([O-])c1n[nH]c(N=Cc2ccc([N+](=O)[O-])o2)n1	ZINC000006863474	170251048	/nfs/dbraw/zinc/25/10/48/170251048.db2.gz	XCHNQIOHTMOSAH-YCRREMRBSA-N	-1	0	251.158	0.755	40	30		CCEBRM
O=C([O-])C[C@H]1S/C(=N/N=C\c2ccc(O)cc2)NC1=O	ZINC000009189442	170366008	/nfs/dbraw/zinc/36/60/08/170366008.db2.gz	GPYJSOHTPMNTJT-JHFYRWCBSA-N	-1	0	293.304	0.788	40	30		CCEBRM
CC(CO)(CO)/N=C/c1cc([N+](=O)[O-])ccc1[O-]	ZINC000017426933	348054595	/nfs/dbraw/zinc/05/45/95/348054595.db2.gz	ALSPNGZDNNZKLM-LFYBBSHMSA-N	-1	0	254.242	0.463	40	30		CCEBRM
CS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(C#N)C(=O)[O-]	ZINC000218008616	351953556	/nfs/dbraw/zinc/95/35/56/351953556.db2.gz	MCQOVSRWDMFUTD-JFGNBEQYSA-N	-1	0	265.290	0.792	40	30		CCEBRM
C#CCS(=O)(=O)c1ccc(OCC(=O)[O-])c(F)c1	ZINC000218304137	351956923	/nfs/dbraw/zinc/95/69/23/351956923.db2.gz	BHIJCIVBORJUAM-UHFFFAOYSA-N	-1	0	272.253	0.696	40	30		CCEBRM
CS(=O)(=O)C/C(=N/[O-])c1cccc([N+](=O)[O-])c1	ZINC000096524440	256731579	/nfs/dbraw/zinc/73/15/79/256731579.db2.gz	XEXRJEQBZRVGLE-KTKRTIGZSA-N	-1	0	258.255	0.818	40	30		CCEBRM
Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(CC=O)c2cc1C	ZINC000001602641	388754459	/nfs/dbraw/zinc/75/44/59/388754459.db2.gz	AUZWNAFEXXLJDA-UHFFFAOYSA-N	-1	0	284.275	0.400	40	30		CCEBRM
CCS(=O)(=O)[C@@H](CO)/C(=N/[O-])c1ccc(N)cc1	ZINC000096524679	389064496	/nfs/dbraw/zinc/06/44/96/389064496.db2.gz	WKHMTKXFAYEXMG-GYXQTMOZSA-N	-1	0	272.326	0.243	40	30		CCEBRM
N#C[C@@]1(C(=O)[O-])C[C@H]2[C@H]3CS(=O)(=O)C[C@@H]3[C@H]2C1	ZINC000242687495	389202639	/nfs/dbraw/zinc/20/26/39/389202639.db2.gz	UIYYKNXBUXXKJC-WNPHYYBUSA-N	-1	0	255.295	0.282	40	30		CCEBRM
NNC(=S)N/N=C\C(Cl)=C(/Cl)C(=O)[O-]	ZINC000104284989	349713640	/nfs/dbraw/zinc/71/36/40/349713640.db2.gz	VSPZJSXPAWDVPF-KSVKMGPRSA-N	-1	0	257.102	0.084	40	30		CCEBRM
CCc1n[n-]c(=N/N=C/c2cc(OC)ccc2OC)n1N	ZINC000408973996	529693807	/nfs/dbraw/zinc/69/38/07/529693807.db2.gz	UBFPELPGIHPYSI-OVCLIPMQSA-N	-1	0	290.327	0.439	40	30		CCEBRM
Cc1ccc(S(=O)(=O)O[C@@H]2CCN(CC(=O)[O-])C2)cc1	ZINC000079390412	388995478	/nfs/dbraw/zinc/99/54/78/388995478.db2.gz	CIKILLYXVZUPLP-LLVKDONJSA-N	-1	0	299.348	0.859	40	30		CCEBRM
COc1cccc(/C=N/NC(N)=S)c1O[C@H](C)C(=O)[O-]	ZINC000409220813	389377218	/nfs/dbraw/zinc/37/72/18/389377218.db2.gz	GEWAQXNWRRVFRW-IOCLVDNSSA-N	-1	0	297.336	0.714	40	30		CCEBRM
CC(C)c1noc(Cn2cc(C#N)c(=O)[n-]c2=O)n1	ZINC000504352574	390462489	/nfs/dbraw/zinc/46/24/89/390462489.db2.gz	AQAZYGYPLKQMFQ-UHFFFAOYSA-N	-1	0	261.241	0.375	40	30		CCEBRM
C/C(=N/[O-])c1c(/C(C)=N\OC(=O)C(F)(F)F)no[n+]1[O-]	ZINC000005369851	170089975	/nfs/dbraw/zinc/08/99/75/170089975.db2.gz	KVPFYGBBPYIGJO-QGMVVEBQSA-N	-1	0	296.161	0.336	40	30		CCEBRM
Cn1c(=O)c(-c2cc(=O)o[n-]2)c(O)c2ccccc21	ZINC000101513441	349662567	/nfs/dbraw/zinc/66/25/67/349662567.db2.gz	OYDZYLKFXKGEKA-UHFFFAOYSA-N	-1	0	258.233	0.895	40	30		CCEBRM
O=c1cc([O-])nc(NC2=CC(=O)C(=O)c3ccccc32)[nH]1	ZINC000016926131	348051201	/nfs/dbraw/zinc/05/12/01/348051201.db2.gz	FPGNFAYNEWLIKU-UHFFFAOYSA-N	-1	0	283.243	0.694	40	30		CCEBRM
C=CC[N-]S(=O)(=O)c1nnc(NC(=O)C(C)C)s1	ZINC000223209699	351985711	/nfs/dbraw/zinc/98/57/11/351985711.db2.gz	NGDYZFKAPKCMEH-UHFFFAOYSA-N	-1	0	290.370	0.597	40	30		CCEBRM
COc1cccc(/C=N/NC(N)=S)c1O[C@@H](C)C(=O)[O-]	ZINC000409220812	389377156	/nfs/dbraw/zinc/37/71/56/389377156.db2.gz	GEWAQXNWRRVFRW-GYXDYACRSA-N	-1	0	297.336	0.714	40	30		CCEBRM
C=CC[S@@](=O)C[C@@H](NC(=O)c1ccccc1)C(=O)[O-]	ZINC000004806147	170019738	/nfs/dbraw/zinc/01/97/38/170019738.db2.gz	DKTZUCJDNWYWOF-WYRIXSBYSA-N	-1	0	281.333	0.804	40	30		CCEBRM
N#Cc1c(SCC(=O)[O-])sc2c1[nH]c(=O)[nH]c2=O	ZINC000004987685	170049683	/nfs/dbraw/zinc/04/96/83/170049683.db2.gz	DWFIVVMDDJWYGY-UHFFFAOYSA-N	-1	0	283.290	0.326	40	30		CCEBRM
N#Cc1nn(-c2ccc(Br)cc2)c(=O)[n-]c1=O	ZINC000005531026	303219017	/nfs/dbraw/zinc/21/90/17/303219017.db2.gz	CMOTUWRJPATTEB-UHFFFAOYSA-N	-1	0	293.080	0.555	40	30		CCEBRM
C/C(=N\[C@H](O)[C@H](C)O)c1c([O-])c2ccccc2n(C)c1=O	ZINC000101156779	349661310	/nfs/dbraw/zinc/66/13/10/349661310.db2.gz	RVIYNCZACRMMEF-CXXUHNEGSA-N	-1	0	290.319	0.752	40	30		CCEBRM
COc1cc(CN=Nc2nnn[n-]2)cc([N+](=O)[O-])c1OC	ZINC000016195301	348045398	/nfs/dbraw/zinc/04/53/98/348045398.db2.gz	QMXKTRCHIQWISE-VZUCSPMQSA-N	-1	0	293.243	0.571	40	30		CCEBRM
N#Cc1ccccc1S(=O)(=O)N[C@H]1C[C@H](C(=O)[O-])C1	ZINC000569450021	358764213	/nfs/dbraw/zinc/76/42/13/358764213.db2.gz	RSTFOFXXTAUGLE-MGCOHNPYSA-N	-1	0	280.305	0.700	40	30		CCEBRM
C=CC[S@](=O)C[C@H](NC(=O)c1ccccc1)C(=O)[O-]	ZINC000004806146	170019946	/nfs/dbraw/zinc/01/99/46/170019946.db2.gz	DKTZUCJDNWYWOF-JEOXALJRSA-N	-1	0	281.333	0.804	40	30		CCEBRM
Cc1ccc(S(=O)(=O)[N-]C(=O)NCCS)cc1	ZINC000005008939	170054888	/nfs/dbraw/zinc/05/48/88/170054888.db2.gz	NTFFTFGUNKNQQA-UHFFFAOYSA-N	-1	0	274.367	0.913	40	30		CCEBRM
Cc1n[n-]c(N/N=C/c2ccc([N+](=O)[O-])o2)nc1=O	ZINC000008652646	170344056	/nfs/dbraw/zinc/34/40/56/170344056.db2.gz	HOLJAJCUZJZLJK-ONNFQVAWSA-N	-1	0	264.201	0.421	40	30		CCEBRM
N#C[C@]1(C(=O)[O-])C[C@@H]1S(=O)(=O)c1ccccc1	ZINC000217974311	303173085	/nfs/dbraw/zinc/17/30/85/303173085.db2.gz	USKFGRGVSDATOI-GXSJLCMTSA-N	-1	0	251.263	0.827	40	30		CCEBRM
CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)C(=O)[O-]	ZINC000218386490	351958234	/nfs/dbraw/zinc/95/82/34/351958234.db2.gz	WXBZAFDVUGGXDZ-HOSYDEDBSA-N	-1	0	283.280	0.931	40	30		CCEBRM
COc1cc(C#N)ccc1S(=O)(=O)N(C)[C@H](C)C(=O)[O-]	ZINC000362248737	138052219	/nfs/dbraw/zinc/05/22/19/138052219.db2.gz	FAHNVHZEJAKGAV-MRVPVSSYSA-N	-1	0	298.320	0.660	40	30		CCEBRM
CCS(=O)(=O)[C@H](CO)/C(=N/[O-])c1ccc(F)cc1	ZINC000096524690	389064435	/nfs/dbraw/zinc/06/44/35/389064435.db2.gz	CKQIPIQGKBHKPN-IMTQZCPYSA-N	-1	0	275.301	0.800	40	30		CCEBRM
O=C([O-])[C@H](CS)n1ccc2c(cnc3ccnn32)c1=O	ZINC000040387580	174251722	/nfs/dbraw/zinc/25/17/22/174251722.db2.gz	BVXFIKFAIITLOY-VIFPVBQESA-N	-1	0	290.304	0.600	40	30		CCEBRM
N#C[C@]12C(=O)[N-]C(=O)[C@@]1(C#N)C2c1ccc2c(c1)OCO2	ZINC000012375082	303173761	/nfs/dbraw/zinc/17/37/61/303173761.db2.gz	JBXMSNZVHARBGV-FTNCPSPGSA-N	-1	0	281.227	0.189	40	30		CCEBRM
N#Cc1c(N)[n-]n2c1nnc(Cc1ccccc1)c2=O	ZINC000103673346	349703769	/nfs/dbraw/zinc/70/37/69/349703769.db2.gz	WSJQKUUWGRXECO-UHFFFAOYSA-N	-1	0	266.264	0.462	40	30		CCEBRM
NC(=S)N/N=C/c1ccc(OCC(=O)[O-])c(Cl)c1	ZINC000059303219	388935521	/nfs/dbraw/zinc/93/55/21/388935521.db2.gz	OADBYVMMORUAOM-YIXHJXPBSA-N	-1	0	287.728	0.971	40	30		CCEBRM
CC(C)NS(=O)(=O)c1ccc(C#CC(=O)[O-])cc1	ZINC000085396946	389006638	/nfs/dbraw/zinc/00/66/38/389006638.db2.gz	VIQPXZJNTVEEGW-UHFFFAOYSA-N	-1	0	267.306	0.809	40	30		CCEBRM
COc1c(O)ccc(C(=O)[O-])c1CN=Nc1nonc1N	ZINC000005720096	170132747	/nfs/dbraw/zinc/13/27/47/170132747.db2.gz	JFNTYYIQARFXNT-PQMHYQBVSA-N	-1	0	293.239	0.510	40	30		CCEBRM
C=C[C@H](C)n1[nH]c(=O)n(-c2ccc([O-])c([N+](=O)[O-])c2)c1=O	ZINC000001616204	347958735	/nfs/dbraw/zinc/95/87/35/347958735.db2.gz	KQNWMCCNHHRGET-ZETCQYMHSA-N	-1	0	292.251	0.688	40	30		CCEBRM
C/C(=N\Nc1nnc(S)n1N)c1c([O-])cc(C)oc1=O	ZINC000016952777	348051139	/nfs/dbraw/zinc/05/11/39/348051139.db2.gz	ANCIESRAROQVOH-LFYBBSHMSA-N	-1	0	296.312	0.084	40	30		CCEBRM
COc1ccc(C([N+](=O)[O-])=[N+]([O-])[O-])cc1[N+](=O)[O-]	ZINC000097965987	533223369	/nfs/dbraw/zinc/22/33/69/533223369.db2.gz	CUZVJKDMQYTFQR-UHFFFAOYSA-N	-1	0	257.158	0.526	40	30		CCEBRM
Cn1c2nc(NN=Cc3ccccc3)[n-]c2c(=O)n(C)c1=O	ZINC000008616084	388764419	/nfs/dbraw/zinc/76/44/19/388764419.db2.gz	OEHSPVKXEYKFJA-OVCLIPMQSA-N	-1	0	298.306	0.406	40	30		CCEBRM
CC(=O)C(C(=O)N(C)C)=C1SC(C(=O)[O-])S1	ZINC000062716257	388938521	/nfs/dbraw/zinc/93/85/21/388938521.db2.gz	UIQHRMUUFFPFRE-UHFFFAOYSA-N	-1	0	261.324	0.766	40	30		CCEBRM
CS(=O)(=O)[C@@H](CO)/C(=N/[O-])c1cccc([N+](=O)[O-])c1	ZINC000096524643	389064042	/nfs/dbraw/zinc/06/40/42/389064042.db2.gz	NIBWVMSMPOLICY-YHTNPHCKSA-N	-1	0	288.281	0.179	40	30		CCEBRM
COc1ccc(S(=O)(=O)N/N=C\C(=O)[O-])cc1	ZINC000005439120	170098935	/nfs/dbraw/zinc/09/89/35/170098935.db2.gz	BHAJEYKQHZPCHD-POHAHGRESA-N	-1	0	258.255	0.044	40	30		CCEBRM
C=CCOC(=O)[C@@H](C)OC(=O)/C(Cl)=C\C(=O)[O-]	ZINC000008652319	170343873	/nfs/dbraw/zinc/34/38/73/170343873.db2.gz	USJFEYUMOPEANA-LUFONEFESA-N	-1	0	262.645	0.855	40	30		CCEBRM
N#Cc1cn(Cc2nc(-c3cccnc3)no2)c(=O)[n-]c1=O	ZINC000504760860	268308889	/nfs/dbraw/zinc/30/88/89/268308889.db2.gz	XXPUEAIRVXSHOZ-UHFFFAOYSA-N	-1	0	296.246	0.314	40	30		CCEBRM
COc1cc(/C=N\n2cnnc2)ccc1OCC(=O)[O-]	ZINC000002434422	347967007	/nfs/dbraw/zinc/96/70/07/347967007.db2.gz	ZGTQMGKZXNCPNC-WCSRMQSCSA-N	-1	0	276.252	0.632	40	30		CCEBRM
CC1=NNC(=O)/C1=C\c1c(C)c(C#N)c(=O)n(C)c1[O-]	ZINC000005378138	388762280	/nfs/dbraw/zinc/76/22/80/388762280.db2.gz	RYRVFGIOWFGOCK-WTKPLQERSA-N	-1	0	272.264	0.160	40	30		CCEBRM
CN(C)/N=C/c1ccc(C(=O)[N-]C(=O)C(F)(F)F)o1	ZINC000001470856	169708882	/nfs/dbraw/zinc/70/88/82/169708882.db2.gz	WJBVUDOELSJHMU-LHHJGKSTSA-N	-1	0	277.202	0.994	40	30		CCEBRM
CC1(C)OC[C@H]([C@H](O)[C@H]2OC(C)(C)O[C@H]2/C=N\[O-])O1	ZINC000005741816	281416914	/nfs/dbraw/zinc/41/69/14/281416914.db2.gz	GCYSHDWLKNPSBV-JMZXSEAPSA-N	-1	0	275.301	0.479	40	30		CCEBRM
C=CCn1c(=O)c2sccc2n(CC(=O)[O-])c1=O	ZINC000045950119	519163898	/nfs/dbraw/zinc/16/38/98/519163898.db2.gz	BEZKVHCRVFVHEO-UHFFFAOYSA-N	-1	0	266.278	0.495	40	30		CCEBRM
Nn1cn[n-]c1=N/N=C/c1cccc(Br)c1	ZINC000408720760	389375974	/nfs/dbraw/zinc/37/59/74/389375974.db2.gz	YTZAAJIAOYIFQL-LFYBBSHMSA-N	-1	0	281.117	0.622	40	30		CCEBRM
O=C([O-])CCN1C/C(=C\c2ccccc2)C(=O)C1=O	ZINC000001725280	169750719	/nfs/dbraw/zinc/75/07/19/169750719.db2.gz	XKWFVQIWIXUCSQ-DHZHZOJOSA-N	-1	0	259.261	0.956	40	30		CCEBRM
COc1cc(/C=C2\NC(=O)[N-]C2=O)ccc1OCC#N	ZINC000005512764	170106258	/nfs/dbraw/zinc/10/62/58/170106258.db2.gz	AKBSWQLMOBNWJG-TWGQIWQCSA-N	-1	0	273.248	0.778	40	30		CCEBRM
NC(=S)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	ZINC000016383204	303353222	/nfs/dbraw/zinc/35/32/22/303353222.db2.gz	BZANZCOFSVEZFC-XCVCLJGOSA-N	-1	0	285.241	0.376	40	30		CCEBRM
C/C(=N\NS(=O)(=O)c1ccc(C)cc1)[P@@](=O)([O-])O	ZINC000003954529	347988535	/nfs/dbraw/zinc/98/85/35/347988535.db2.gz	YNZCDMKQVUVWQC-CSKARUKUSA-N	-1	0	292.253	0.784	40	30	in-vitro	CCEBRM
C[C@@H](C#N)CNS(=O)(=O)c1ccc(OCC(=O)[O-])cc1	ZINC000054156522	348543765	/nfs/dbraw/zinc/54/37/65/348543765.db2.gz	QJIIHZVTNKBCEI-VIFPVBQESA-N	-1	0	298.320	0.588	40	30		CCEBRM
CS(=O)(=O)[C@@H](CO)/C(=N/[O-])c1ccc(Cl)cc1	ZINC000096524641	389063977	/nfs/dbraw/zinc/06/39/77/389063977.db2.gz	KJGFWMQEMHPKCG-QTLFRQQHSA-N	-1	0	277.729	0.924	40	30		CCEBRM
Cc1cc(C)c(-n2nc(C#N)c(=O)[n-]c2=O)c(C)c1	ZINC000005640992	301160984	/nfs/dbraw/zinc/16/09/84/301160984.db2.gz	IKOAHHCNHYERAH-UHFFFAOYSA-N	-1	0	256.265	0.718	40	30		CCEBRM
CCOC(=O)c1nn2c([n-]1)nc(C)c(CCC#N)c2=O	ZINC000100069610	528373633	/nfs/dbraw/zinc/37/36/33/528373633.db2.gz	JZPDLWHMVQLUFE-UHFFFAOYSA-N	-1	0	275.268	0.359	40	30		CCEBRM
O=C([O-])c1ccc(N=NCc2cc(=O)[nH]c(=O)[nH]2)cc1	ZINC000017420802	348054499	/nfs/dbraw/zinc/05/44/99/348054499.db2.gz	VZQWZSAXYLFMOC-AWNIVKPZSA-N	-1	0	274.236	0.620	40	30		CCEBRM
C=CCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NC	ZINC000217709990	351950891	/nfs/dbraw/zinc/95/08/91/351950891.db2.gz	HMBCLNIRYSXTOM-UHFFFAOYSA-N	-1	0	270.310	0.891	40	30		CCEBRM
CS(=O)(=O)[C@@H](CO)/C(=N/[O-])c1ccc(F)cc1	ZINC000096524649	389064163	/nfs/dbraw/zinc/06/41/63/389064163.db2.gz	LTFLKHZTLDSFFJ-QTLFRQQHSA-N	-1	0	261.274	0.410	40	30		CCEBRM
CS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(C#N)C(=O)[O-]	ZINC000252515599	389265357	/nfs/dbraw/zinc/26/53/57/389265357.db2.gz	MCQOVSRWDMFUTD-UMNHJUIQSA-N	-1	0	265.290	0.792	40	30		CCEBRM
C/C(=N\[C@@H](O)[C@H](C)O)c1c([O-])c2ccccc2n(C)c1=O	ZINC000101156773	349661562	/nfs/dbraw/zinc/66/15/62/349661562.db2.gz	RVIYNCZACRMMEF-MQXPVJMUSA-N	-1	0	290.319	0.752	40	30		CCEBRM
O=C1[N-]C(=O)C(=CNCCc2c[nH]c3ccccc23)C(=O)N1	ZINC000003833136	347985837	/nfs/dbraw/zinc/98/58/37/347985837.db2.gz	RTIOTWQCFCOWOO-LZYBPNLTSA-N	-1	0	298.302	0.763	40	30		CCEBRM
C#CCS(=O)(=O)c1ccc(OCC(=O)[O-])cc1	ZINC000218303025	351957183	/nfs/dbraw/zinc/95/71/83/351957183.db2.gz	PGCSYVMUXWVXGF-UHFFFAOYSA-N	-1	0	254.263	0.557	40	30		CCEBRM
CC1(C)OC[C@@H]([C@H](O)[C@H]2OC(C)(C)O[C@H]2/C=N\[O-])O1	ZINC000005741879	388763482	/nfs/dbraw/zinc/76/34/82/388763482.db2.gz	GCYSHDWLKNPSBV-QGJQHDHRSA-N	-1	0	275.301	0.479	40	30		CCEBRM
CCc1n[n-]c(=NN=Cc2c[nH]nc2-c2ccccc2)n1N	ZINC000408974986	389376935	/nfs/dbraw/zinc/37/69/35/389376935.db2.gz	HESCWJHRRIRSHP-RQZCQDPDSA-N	-1	0	296.338	0.812	40	30		CCEBRM
C=CCOC[C@@H](O)COc1ccc(S(=O)(=O)[O-])cc1	ZINC000005377409	170090795	/nfs/dbraw/zinc/09/07/95/170090795.db2.gz	GGHYZZFKFWKQEU-SNVBAGLBSA-N	-1	0	288.321	0.876	40	30		CCEBRM
COc1cc(C#N)ccc1S(=O)(=O)N(C)CC(=O)[O-]	ZINC000341289521	355646340	/nfs/dbraw/zinc/64/63/40/355646340.db2.gz	SYBSDHJRWCRKTF-UHFFFAOYSA-N	-1	0	284.293	0.272	40	30		CCEBRM
CS(=O)(=O)[C@@H](CO)/C(=N/[O-])c1ccccc1F	ZINC000096524651	256732525	/nfs/dbraw/zinc/73/25/25/256732525.db2.gz	ZTXGNRJXXYZFBG-QTLFRQQHSA-N	-1	0	261.274	0.410	40	30		CCEBRM
C=CCn1c(=O)c2ccccc2n(CC(=O)[O-])c1=O	ZINC000035405365	172176953	/nfs/dbraw/zinc/17/69/53/172176953.db2.gz	HLKCXBMBAINYMW-UHFFFAOYSA-N	-1	0	260.249	0.434	40	30		CCEBRM
N#Cc1nn(-c2ccc3ccccc3c2)c(=O)[n-]c1=O	ZINC000005532848	303219034	/nfs/dbraw/zinc/21/90/34/303219034.db2.gz	YWXSJTFYCLAYEE-UHFFFAOYSA-N	-1	0	264.244	0.946	40	30		CCEBRM
COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(C#N)C(=O)[O-])cc1	ZINC000252516779	256689047	/nfs/dbraw/zinc/68/90/47/256689047.db2.gz	WWMIUIBPDDNHMS-NQBHXWOUSA-N	-1	0	295.316	0.800	40	30		CCEBRM
CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(C#N)C(=O)[O-]	ZINC000242390199	389202169	/nfs/dbraw/zinc/20/21/69/389202169.db2.gz	ADYUBQMMBOQPKE-UMNHJUIQSA-N	-1	0	283.280	0.931	40	30		CCEBRM
N#C[C@@]1(C(=O)[O-])C[C@H]1S(=O)(=O)c1ccccc1	ZINC000217974401	130764485	/nfs/dbraw/zinc/76/44/85/130764485.db2.gz	USKFGRGVSDATOI-KOLCDFICSA-N	-1	0	251.263	0.827	40	30		CCEBRM
C#CCn1c2nc(C)ccc2c([O-])c(C(=O)OCC)c1=O	ZINC000604214261	363183483	/nfs/dbraw/zinc/18/34/83/363183483.db2.gz	HRPIIEJMEHNFOM-NSHDSACASA-N	-1	0	286.287	0.732	40	30		CCEBRM
N#C[C@@]1(C(=O)[O-])C[C@@H]2[C@H](C1)[C@H]1CS(=O)(=O)C[C@@H]21	ZINC000242687492	389202752	/nfs/dbraw/zinc/20/27/52/389202752.db2.gz	UIYYKNXBUXXKJC-DSNFBXHUSA-N	-1	0	255.295	0.282	40	30		CCEBRM
COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(C#N)C(=O)[O-])cc1	ZINC000252516780	389265327	/nfs/dbraw/zinc/26/53/27/389265327.db2.gz	WWMIUIBPDDNHMS-NTZNESFSSA-N	-1	0	295.316	0.800	40	30		CCEBRM
Cc1cc(C#N)ccc1C(=O)[N-]S(=O)(=O)[C@H]1CCOC1	ZINC000408483160	144476142	/nfs/dbraw/zinc/47/61/42/144476142.db2.gz	AZWAPDINSWBRDH-NSHDSACASA-N	-1	0	294.332	0.715	40	30		CCEBRM
CC1(C)[C@H]2CC[C@]1(C)C(=Nn1c(=O)[n-][nH]c1=O)C2	ZINC000100350159	281540269	/nfs/dbraw/zinc/54/02/69/281540269.db2.gz	MYCBONMUZGRJKP-YKQQXEASSA-N	-1	0	250.302	0.915	40	30		CCEBRM
CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000102008490	349674924	/nfs/dbraw/zinc/67/49/24/349674924.db2.gz	HXVLHYNZFCBJGK-VIFPVBQESA-N	-1	0	258.318	0.792	40	30		CCEBRM
O=C([O-])c1ccc(N=NCc2cc(=O)[nH]c(=O)[nH]2)cc1	ZINC000017420798	348054732	/nfs/dbraw/zinc/05/47/32/348054732.db2.gz	VZQWZSAXYLFMOC-MLPAPPSSSA-N	-1	0	274.236	0.620	40	30		CCEBRM
O=C1c2ccccc2C(=O)C(CN(CCO)CCO)=C1[O-]	ZINC000031623799	348126368	/nfs/dbraw/zinc/12/63/68/348126368.db2.gz	KTCCWIVROZFDTP-UHFFFAOYSA-N	-1	0	291.303	0.164	40	30		CCEBRM
CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C#N)C(=O)[O-]	ZINC000218386421	351957508	/nfs/dbraw/zinc/95/75/08/351957508.db2.gz	WXBZAFDVUGGXDZ-JFGNBEQYSA-N	-1	0	283.280	0.931	40	30		CCEBRM
N/C(=N\O)c1nn(-c2cccc3ccccc32)c(=O)[n-]c1=O	ZINC000005642809	170123667	/nfs/dbraw/zinc/12/36/67/170123667.db2.gz	XHJFEMHQPUPKMN-UHFFFAOYSA-N	-1	0	297.274	0.169	40	30		CCEBRM
N#Cc1nn(-c2cccc(Br)c2)c(=O)[n-]c1=O	ZINC000005530780	303219076	/nfs/dbraw/zinc/21/90/76/303219076.db2.gz	NLXBPKOBVPPNRU-UHFFFAOYSA-N	-1	0	293.080	0.555	40	30		CCEBRM
C/C(=N\[C@@H](O)[C@@H](C)O)c1c([O-])c2ccccc2n(C)c1=O	ZINC000101156776	349661247	/nfs/dbraw/zinc/66/12/47/349661247.db2.gz	RVIYNCZACRMMEF-DBLIGTBUSA-N	-1	0	290.319	0.752	40	30		CCEBRM
CCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)[O-]	ZINC000102008492	349674748	/nfs/dbraw/zinc/67/47/48/349674748.db2.gz	HXVLHYNZFCBJGK-SECBINFHSA-N	-1	0	258.318	0.792	40	30		CCEBRM
CCOC(=O)/C(=N/[O-])NCc1ccc2c(c1)OCO2	ZINC000001726027	347961505	/nfs/dbraw/zinc/96/15/05/347961505.db2.gz	SKFYTIHMUIJMMB-UHFFFAOYSA-N	-1	0	266.253	0.856	40	30		CCEBRM
C=CCNC(=O)c1c(O)nc2c(C)cccn2c1=O	ZINC000168524533	350828520	/nfs/dbraw/zinc/82/85/20/350828520.db2.gz	VSJIUQZECWQCCC-UHFFFAOYSA-N	-1	0	259.265	0.624	40	30		CCEBRM
CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)C(=O)[O-]	ZINC000218386565	351958191	/nfs/dbraw/zinc/95/81/91/351958191.db2.gz	WXBZAFDVUGGXDZ-JBLDHEPKSA-N	-1	0	283.280	0.931	40	30		CCEBRM
Cc1cc(S(=O)(=O)N(C)CCC(=O)[O-])ccc1C#N	ZINC000234299279	352156146	/nfs/dbraw/zinc/15/61/46/352156146.db2.gz	CPFGUWLERFSZRV-UHFFFAOYSA-N	-1	0	282.321	0.962	40	30		CCEBRM
CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(C#N)C(=O)[O-]	ZINC000252516785	256689214	/nfs/dbraw/zinc/68/92/14/256689214.db2.gz	WXBZAFDVUGGXDZ-UMNHJUIQSA-N	-1	0	283.280	0.931	40	30		CCEBRM
Cc1cccc(NN=C2C(=O)[N-]C(=S)NC2=O)c1C	ZINC000408720509	389376315	/nfs/dbraw/zinc/37/63/15/389376315.db2.gz	SANIPGPQCPPILM-UHFFFAOYSA-N	-1	0	276.321	0.602	40	30		CCEBRM
N#Cc1nn(-c2cccc3cccnc32)c(=O)[n-]c1=O	ZINC000005531223	303219095	/nfs/dbraw/zinc/21/90/95/303219095.db2.gz	QDMBLQJTOFYLCH-UHFFFAOYSA-N	-1	0	265.232	0.341	40	30		CCEBRM
Cc1ccc(S(=O)(=O)N/N=C\C=C/C(=O)[O-])cc1	ZINC000104200515	349711855	/nfs/dbraw/zinc/71/18/55/349711855.db2.gz	KTRUIZZCROPSTA-CXNFFOGLSA-N	-1	0	268.294	0.900	40	30		CCEBRM
COc1ccc([C@@H]2NC(=S)NC([O-])=C2C#N)cc1OC	ZINC000017124940	348052728	/nfs/dbraw/zinc/05/27/28/348052728.db2.gz	XLLOSRLOAGBNRT-KCJUWKMLSA-N	-1	0	291.332	0.889	40	30		CCEBRM
O=C([O-])CCN1C/C(=C/c2ccccc2)C(=O)C1=O	ZINC000001725281	169750712	/nfs/dbraw/zinc/75/07/12/169750712.db2.gz	XKWFVQIWIXUCSQ-FLIBITNWSA-N	-1	0	259.261	0.956	40	30		CCEBRM
C=CCOC(=O)N[C@@H](Cc1cccnc1)C(=O)[O-]	ZINC000004899909	170037875	/nfs/dbraw/zinc/03/78/75/170037875.db2.gz	GBEMVEHUJSCURF-JTQLQIEISA-N	-1	0	250.254	0.990	40	30		CCEBRM
Br/C(=N/N=c1\nn[n-][nH]1)c1ccncc1	ZINC000005045704	170060415	/nfs/dbraw/zinc/06/04/15/170060415.db2.gz	WSTGRRRGPJCORP-UXBLZVDNSA-N	-1	0	268.078	0.185	40	30	in-vitro	CCEBRM
COc1cccc(/C=N/NC(N)=S)c1OCC(=O)[O-]	ZINC000006659073	170223025	/nfs/dbraw/zinc/22/30/25/170223025.db2.gz	LQVGLYXUCQKIOZ-WLRTZDKTSA-N	-1	0	283.309	0.326	40	30		CCEBRM
O=C([O-])[C@H](CS)N1C(=O)c2ccccc2C1=O	ZINC000034595292	171845020	/nfs/dbraw/zinc/84/50/20/171845020.db2.gz	KHYKDXCOERMWAJ-QMMMGPOBSA-N	-1	0	251.263	0.666	40	30		CCEBRM
O=C([O-])C#Cc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000085396956	179049997	/nfs/dbraw/zinc/04/99/97/179049997.db2.gz	WCSFMRNUHCNITO-UHFFFAOYSA-N	-1	0	295.316	0.144	40	30		CCEBRM
C[C@H](C#N)CNS(=O)(=O)c1ccc(OCC(=O)[O-])cc1	ZINC000054156520	348544262	/nfs/dbraw/zinc/54/42/62/348544262.db2.gz	QJIIHZVTNKBCEI-SECBINFHSA-N	-1	0	298.320	0.588	40	30		CCEBRM
CCCn1c([O-])c(CN2CCOCC2)c(C)c(C#N)c1=O	ZINC000005866004	170148570	/nfs/dbraw/zinc/14/85/70/170148570.db2.gz	FHYIPRVQBAEKMD-UHFFFAOYSA-N	-1	0	291.351	0.976	40	30		CCEBRM
N#C[C@]1(C(=O)[O-])C[C@H]1S(=O)(=O)c1ccccc1	ZINC000217974491	303173074	/nfs/dbraw/zinc/17/30/74/303173074.db2.gz	USKFGRGVSDATOI-MWLCHTKSSA-N	-1	0	251.263	0.827	40	30		CCEBRM
C=CCNS(=O)(=O)c1ccc(NC)c(C(=O)[O-])c1	ZINC000098131929	526672131	/nfs/dbraw/zinc/67/21/31/526672131.db2.gz	BKPGTGQURQEBIK-UHFFFAOYSA-N	-1	0	270.310	0.891	40	30		CCEBRM
CCOC1=NN(c2ncccc2[N+](=O)[O-])C(=O)/C1=N\[O-]	ZINC000016688009	348049768	/nfs/dbraw/zinc/04/97/68/348049768.db2.gz	BRHYFDISZXZIKB-QPEQYQDCSA-N	-1	0	279.212	0.517	40	30		CCEBRM
COc1ccc([C@H]2NC(=S)NC([O-])=C2C#N)cc1OC	ZINC000017124948	348052683	/nfs/dbraw/zinc/05/26/83/348052683.db2.gz	XLLOSRLOAGBNRT-GZMMTYOYSA-N	-1	0	291.332	0.889	40	30		CCEBRM
CC(C)(C)C(=O)C1=C2NCCN2C(=O)[C@@H]1CC(=O)[O-]	ZINC000062716252	388938664	/nfs/dbraw/zinc/93/86/64/388938664.db2.gz	JDLRXTGMZFDYBI-SSDOTTSWSA-N	-1	0	266.297	0.350	40	30		CCEBRM
Nn1cn[n-]c1=N/N=C/c1c(O)ccc2ccccc21	ZINC000408719196	389375761	/nfs/dbraw/zinc/37/57/61/389375761.db2.gz	AFKOGNZIGPKIOM-VIZOYTHASA-N	-1	0	268.280	0.719	40	30		CCEBRM
C=CCOC(=O)[C@H](C)OC(=O)/C(Cl)=C/C(=O)[O-]	ZINC000005734988	170135344	/nfs/dbraw/zinc/13/53/44/170135344.db2.gz	USJFEYUMOPEANA-ZHURGCMGSA-N	-1	0	262.645	0.855	40	30		CCEBRM
CCc1n[n-]c(=N/N=C/c2cccc([N+](=O)[O-])c2)n1N	ZINC000408720398	529693736	/nfs/dbraw/zinc/69/37/36/529693736.db2.gz	NBHRSEDQRAPVIM-NTUHNPAUSA-N	-1	0	275.272	0.330	40	30		CCEBRM
C=C[C@@H](C)n1[nH]c(=O)n(-c2ccc([O-])c([N+](=O)[O-])c2)c1=O	ZINC000006442842	170202080	/nfs/dbraw/zinc/20/20/80/170202080.db2.gz	KQNWMCCNHHRGET-SSDOTTSWSA-N	-1	0	292.251	0.688	40	30		CCEBRM
CC1=C(I)C(=O)[C@@H](C(=O)[O-])CN1	ZINC000100190008	281665510	/nfs/dbraw/zinc/66/55/10/281665510.db2.gz	OVHKVAIGVKZIGR-BYPYZUCNSA-N	-1	0	281.049	0.526	40	30		CCEBRM
CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C#N)C(=O)[O-]	ZINC000218386328	295550245	/nfs/dbraw/zinc/55/02/45/295550245.db2.gz	WXBZAFDVUGGXDZ-CKYFFXLPSA-N	-1	0	283.280	0.931	40	30		CCEBRM
Cc1[nH]c2ccccc2c1C=NNc1n[nH]c(=O)[n-]c1=O	ZINC000005072229	525433118	/nfs/dbraw/zinc/43/31/18/525433118.db2.gz	QXSYDBHYMQOHSB-MKMNVTDBSA-N	-1	0	284.279	0.694	40	30		CCEBRM
Cc1cc(C)nc(-n2ncc(C#N)c2[N-]S(C)(=O)=O)n1	ZINC000014608431	348036631	/nfs/dbraw/zinc/03/66/31/348036631.db2.gz	JUTQVVXRVDKBIW-UHFFFAOYSA-N	-1	0	292.324	0.522	40	30		CCEBRM
O=C1CN(/N=C/c2cc([N+](=O)[O-])ccc2[O-])C(=O)N1	ZINC000023042745	348083681	/nfs/dbraw/zinc/08/36/81/348083681.db2.gz	LKXZPSOOSIRTEI-NYYWCZLTSA-N	-1	0	264.197	0.186	40	30		CCEBRM
C=CCNc1ccc(C(=O)[O-])cc1S(N)(=O)=O	ZINC000215457490	351935847	/nfs/dbraw/zinc/93/58/47/351935847.db2.gz	YZVJXNDDWDBMMI-UHFFFAOYSA-N	-1	0	256.283	0.630	40	30		CCEBRM
C[C@@H](O)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000016979992	348051796	/nfs/dbraw/zinc/05/17/96/348051796.db2.gz	DCIGSIDBQJGGKW-WMQXWYOVSA-N	-1	0	298.211	0.736	40	30		CCEBRM
CN(CCS(=O)(=O)[O-])/N=C\c1ccc2c(c1)OCO2	ZINC000031719353	348126972	/nfs/dbraw/zinc/12/69/72/348126972.db2.gz	KUKAPHJFEKZYIV-GHXNOFRVSA-N	-1	0	286.309	0.569	40	30		CCEBRM
Cc1ccc(S(=O)(=O)N/N=C/C=C\C(=O)[O-])cc1	ZINC000104200519	185927763	/nfs/dbraw/zinc/92/77/63/185927763.db2.gz	KTRUIZZCROPSTA-IOJGMCHMSA-N	-1	0	268.294	0.900	40	30		CCEBRM
CCS(=O)(=O)[C@@H](CO)/C(=N/[O-])c1ccc(F)cc1	ZINC000096524689	389064584	/nfs/dbraw/zinc/06/45/84/389064584.db2.gz	CKQIPIQGKBHKPN-GYXQTMOZSA-N	-1	0	275.301	0.800	40	30		CCEBRM
N#C[C@@]1(C(=O)[O-])C[C@@H]2[C@H](C1)[C@@H]1CS(=O)(=O)C[C@@H]21	ZINC000242687493	389202708	/nfs/dbraw/zinc/20/27/08/389202708.db2.gz	UIYYKNXBUXXKJC-IRHRITDKSA-N	-1	0	255.295	0.282	40	30		CCEBRM
C(=NN=c1nn[n-][nH]1)c1c[nH]nc1-c1ccccc1	ZINC000408974241	389377142	/nfs/dbraw/zinc/37/71/42/389377142.db2.gz	XWPNYFXTFGOLLM-NTUHNPAUSA-N	-1	0	254.257	0.458	40	30		CCEBRM
C=CCNC(=O)c1sc([N-]S(C)(=O)=O)nc1C	ZINC000225876944	130818085	/nfs/dbraw/zinc/81/80/85/130818085.db2.gz	FKDHFWITLVKKGB-UHFFFAOYSA-N	-1	0	275.355	0.739	40	30		CCEBRM
COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)C(=O)[O-])cc1	ZINC000218067367	295232690	/nfs/dbraw/zinc/23/26/90/295232690.db2.gz	WWMIUIBPDDNHMS-MDZLAQPJSA-N	-1	0	295.316	0.800	40	30		CCEBRM
CCOC(=O)c1sc(=NC(N)=N[N+](=O)[O-])[n-]c1C	ZINC000016957291	348051066	/nfs/dbraw/zinc/05/10/66/348051066.db2.gz	BQIQGRUZQOXCRZ-REOSVDGBSA-N	-1	0	273.274	0.198	40	30		CCEBRM
CCS(=O)(=O)[C@@H](CO)/C(=N/[O-])c1ccccc1F	ZINC000096524691	389064822	/nfs/dbraw/zinc/06/48/22/389064822.db2.gz	ONUZDPNIHHHZGE-GYXQTMOZSA-N	-1	0	275.301	0.800	40	30		CCEBRM
CC(C)(C)C(=O)C1=C2NCCN2C(=O)[C@H]1CC(=O)[O-]	ZINC000095920181	389044123	/nfs/dbraw/zinc/04/41/23/389044123.db2.gz	JDLRXTGMZFDYBI-ZETCQYMHSA-N	-1	0	266.297	0.350	40	30		CCEBRM
COc1ccc(/C=N/N=c2[n-]nc(C)n2N)c(OC)c1	ZINC000408720798	389375935	/nfs/dbraw/zinc/37/59/35/389375935.db2.gz	ZQKGHHMICVVQMB-VGOFMYFVSA-N	-1	0	276.300	0.185	40	30		CCEBRM
CC(=O)C(=O)C=Cc1c([O-])c2cccnc2[nH]c1=O	ZINC000005382959	170092399	/nfs/dbraw/zinc/09/23/99/170092399.db2.gz	NSRVFLVPNYISFP-SNAWJCMRSA-N	-1	0	258.233	0.800	40	30		CCEBRM
COc1ccc(CN=Nc2nnn[n-]2)cc1[N+](=O)[O-]	ZINC000006647216	170222013	/nfs/dbraw/zinc/22/20/13/170222013.db2.gz	JBZMMEAWBMMUHU-BJMVGYQFSA-N	-1	0	263.217	0.563	40	30		CCEBRM
COc1cc([N+](=O)[O-])cc(/C=N/n2cnnc2)c1[O-]	ZINC000014137993	170620318	/nfs/dbraw/zinc/62/03/18/170620318.db2.gz	RMRLTYYBKOTTPC-YIXHJXPBSA-N	-1	0	263.213	0.783	40	30		CCEBRM
CN(C)c1ccc(/C=C2/C(=O)[N-]C(=O)N/C2=N\N)cc1	ZINC000025559203	282280147	/nfs/dbraw/zinc/28/01/47/282280147.db2.gz	HSFZBJKESCNCBX-JXMROGBWSA-N	-1	0	273.296	0.248	40	30		CCEBRM
N#CC1(C(=O)[O-])C[C@@H]2[C@H](C1)[C@@H]1CS(=O)(=O)C[C@@H]21	ZINC000217452004	351947803	/nfs/dbraw/zinc/94/78/03/351947803.db2.gz	UIYYKNXBUXXKJC-OKTGDZTBSA-N	-1	0	255.295	0.282	40	30		CCEBRM
C=CCNS(=O)(=O)c1ccc(OC)c(C(=O)[O-])c1	ZINC000037311089	388846109	/nfs/dbraw/zinc/84/61/09/388846109.db2.gz	LUOYMOAIWGUTSV-UHFFFAOYSA-N	-1	0	271.294	0.858	40	30		CCEBRM
CC1(C)[C@H]2CC[C@]1(C)C(=Nn1c(=O)[n-][nH]c1=O)C2	ZINC000245239878	389204525	/nfs/dbraw/zinc/20/45/25/389204525.db2.gz	MYCBONMUZGRJKP-JVXZTZIISA-N	-1	0	250.302	0.915	40	30		CCEBRM
CN(CCS(=O)(=O)[O-])/N=C/c1ccc2c(c1)OCO2	ZINC000001734464	169752928	/nfs/dbraw/zinc/75/29/28/169752928.db2.gz	KUKAPHJFEKZYIV-KPKJPENVSA-N	-1	0	286.309	0.569	40	30		CCEBRM
COC(=O)C(C#N)N=Nc1ccc([N+](=O)[O-])cc1[O-]	ZINC000020220363	171082140	/nfs/dbraw/zinc/08/21/40/171082140.db2.gz	GYMZTROKSKHOLU-MDWZMJQESA-N	-1	0	264.197	0.765	40	30		CCEBRM
COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)C(=O)[O-])cc1	ZINC000218067540	295230316	/nfs/dbraw/zinc/23/03/16/295230316.db2.gz	WWMIUIBPDDNHMS-WZRBSPASSA-N	-1	0	295.316	0.800	40	30		CCEBRM
Cc1ccc(S(=O)(=O)N/N=C/C=C/C(=O)[O-])cc1	ZINC000001851978	347963654	/nfs/dbraw/zinc/96/36/54/347963654.db2.gz	KTRUIZZCROPSTA-NQPRBDNZSA-N	-1	0	268.294	0.900	40	30		CCEBRM
CS(=O)(=O)C/C(=N/[O-])c1ccc([N+](=O)[O-])cc1	ZINC000096524437	389064133	/nfs/dbraw/zinc/06/41/33/389064133.db2.gz	AGRIOIPBHUFORD-KTKRTIGZSA-N	-1	0	258.255	0.818	40	30		CCEBRM
C=CCOC(=O)NCC(=O)N[C@H](CC(C)C)C(=O)[O-]	ZINC000001593781	169721398	/nfs/dbraw/zinc/72/13/98/169721398.db2.gz	WKIAYQRJKDRBPI-SECBINFHSA-N	-1	0	272.301	0.514	40	30		CCEBRM
C=CCNS(=O)(=O)c1ccc(F)c(C(=O)[O-])c1	ZINC000021948996	171338917	/nfs/dbraw/zinc/33/89/17/171338917.db2.gz	VFHBXEXLHDXIFR-UHFFFAOYSA-N	-1	0	259.258	0.988	40	30		CCEBRM
N#CC1=C([O-])NC(N2CCOCC2)=NC12CCCCC2	ZINC000002236770	303158238	/nfs/dbraw/zinc/15/82/38/303158238.db2.gz	YPCHVHXAOYJFNU-LLVKDONJSA-N	-1	0	276.340	0.647	40	30		CCEBRM
CCOC(=O)/C(Cc1nc2ccccc2n(C)c1=O)=N/[O-]	ZINC000104187666	349711109	/nfs/dbraw/zinc/71/11/09/349711109.db2.gz	IHFIQXMIOKQZKL-LFIBNONCSA-N	-1	0	289.291	0.869	40	30		CCEBRM
CNC(=O)N=S(=O)([O-])c1ccc([N+](=O)[O-])cc1	ZINC000001703434	347960939	/nfs/dbraw/zinc/96/09/39/347960939.db2.gz	FQFPRSDCVUYSFJ-UHFFFAOYSA-N	-1	0	259.243	0.417	40	30		CCEBRM
COc1ccc([C@@H]2NC(=S)NC([O-])=C2C#N)cc1OC	ZINC000017124946	348052722	/nfs/dbraw/zinc/05/27/22/348052722.db2.gz	XLLOSRLOAGBNRT-KWQFWETISA-N	-1	0	291.332	0.889	40	30		CCEBRM
C=CCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NC	ZINC000217405857	351948023	/nfs/dbraw/zinc/94/80/23/351948023.db2.gz	XIZASOHRIVFOGT-UHFFFAOYSA-N	-1	0	270.310	0.891	40	30		CCEBRM
C=CCOC[C@H](O)COc1ccc(S(=O)(=O)[O-])cc1	ZINC000005377399	170090689	/nfs/dbraw/zinc/09/06/89/170090689.db2.gz	GGHYZZFKFWKQEU-JTQLQIEISA-N	-1	0	288.321	0.876	40	30		CCEBRM
Nn1cn[n-]c1=N/N=C\c1cccc(Br)c1	ZINC000408974301	389377093	/nfs/dbraw/zinc/37/70/93/389377093.db2.gz	YTZAAJIAOYIFQL-XGICHPGQSA-N	-1	0	281.117	0.622	40	30		CCEBRM
COc1ccc(/C=N\NC(N)=S)cc1S(=O)(=O)[O-]	ZINC000033659939	171817038	/nfs/dbraw/zinc/81/70/38/171817038.db2.gz	AMVHHRPVVFXEPE-WZUFQYTHSA-N	-1	0	289.338	0.109	40	30		CCEBRM
CS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(C#N)C(=O)[O-]	ZINC000218008695	333125771	/nfs/dbraw/zinc/12/57/71/333125771.db2.gz	MCQOVSRWDMFUTD-HOSYDEDBSA-N	-1	0	265.290	0.792	40	30		CCEBRM
NC(N=O)NN=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	ZINC000017191715	348053401	/nfs/dbraw/zinc/05/34/01/348053401.db2.gz	ZNSKBGOUJMSQPC-KMKOMSMNSA-N	-1	0	284.188	0.046	40	30		CCEBRM
O=C([O-])C[C@@H]1S/C(=N/N=C\c2ccc(O)cc2)NC1=O	ZINC000009189441	170365903	/nfs/dbraw/zinc/36/59/03/170365903.db2.gz	GPYJSOHTPMNTJT-FVNYMESBSA-N	-1	0	293.304	0.788	40	30		CCEBRM
CCc1nnc(NN=Cc2cc([N+](=O)[O-])ccc2[O-])n1N	ZINC000103265079	349694907	/nfs/dbraw/zinc/69/49/07/349694907.db2.gz	XMRPNQQNAMYYOD-MLPAPPSSSA-N	-1	0	291.271	0.614	40	30		CCEBRM
C#CCn1c2nc(C)ccc2c([O-])c(C(=O)OCC)c1=O	ZINC000604214260	363182540	/nfs/dbraw/zinc/18/25/40/363182540.db2.gz	HRPIIEJMEHNFOM-LLVKDONJSA-N	-1	0	286.287	0.732	40	30		CCEBRM
NC(=S)N/N=C/c1ccccc1S(=O)(=O)[O-]	ZINC000006567746	170214308	/nfs/dbraw/zinc/21/43/08/170214308.db2.gz	DSGBCYBRVJWYMJ-BJMVGYQFSA-N	-1	0	259.312	0.100	40	30		CCEBRM
Cc1n[n-]c(=N/N=C/c2c(C)[nH]c3ccccc23)n1N	ZINC000408721669	260028434	/nfs/dbraw/zinc/02/84/34/260028434.db2.gz	KRFAKPJENXRJLH-VIZOYTHASA-N	-1	0	269.312	0.958	40	30		CCEBRM
COc1cccc([C@@H]2NC(=S)NC([O-])=C2C#N)c1	ZINC000017124951	295320650	/nfs/dbraw/zinc/32/06/50/295320650.db2.gz	WURAQVDCBVJEHB-ZJUUUORDSA-N	-1	0	261.306	0.880	40	30		CCEBRM
N#CCCn1nc(Sc2ccccc2)c(=O)[n-]c1=O	ZINC000001584619	347957218	/nfs/dbraw/zinc/95/72/18/347957218.db2.gz	SCCUSXNQSFKVJM-UHFFFAOYSA-N	-1	0	274.305	0.996	40	30		CCEBRM
COc1ccc(/C=C2\CN(CCC(=O)[O-])C(=O)C2=O)cc1	ZINC000001725288	347961566	/nfs/dbraw/zinc/96/15/66/347961566.db2.gz	FFZFOPJYTBRNAG-DHZHZOJOSA-N	-1	0	289.287	0.965	40	30		CCEBRM
CS(=O)(=O)c1ccc(C[C@@H](C#N)C(=O)[O-])cc1	ZINC000585656315	359263209	/nfs/dbraw/zinc/26/32/09/359263209.db2.gz	OASOLBGQTCFDHT-VIFPVBQESA-N	-1	0	253.279	0.857	40	30		CCEBRM
O=C([O-])C[C@@H]1C(=O)N2CCNC2=C1C(=O)c1cccnc1	ZINC000095920183	389043457	/nfs/dbraw/zinc/04/34/57/389043457.db2.gz	WKLQCFOOYPNVCM-VIFPVBQESA-N	-1	0	287.275	0.012	40	30		CCEBRM
N#Cc1cn(Cc2nc(-c3ccncc3)no2)c(=O)[n-]c1=O	ZINC000504787739	390462431	/nfs/dbraw/zinc/46/24/31/390462431.db2.gz	FFDLJBDZAQUWEM-UHFFFAOYSA-N	-1	0	296.246	0.314	40	30		CCEBRM
COc1cc(/C=N/NC(N)=S)ccc1OCC(=O)[O-]	ZINC000000311132	169605200	/nfs/dbraw/zinc/60/52/00/169605200.db2.gz	XXOSFTQVWUVLJT-WLRTZDKTSA-N	-1	0	283.309	0.326	40	30		CCEBRM
O=C([O-])C[C@H]1C(=O)N2CCNC2=C1C(=O)c1ccncc1	ZINC000062716255	256723519	/nfs/dbraw/zinc/72/35/19/256723519.db2.gz	RBYCZZCCZWHPBK-SECBINFHSA-N	-1	0	287.275	0.012	40	30		CCEBRM
O=C([O-])C[C@@H]1C(=O)N2CCNC2=C1C(=O)c1ccccn1	ZINC000095920182	389043599	/nfs/dbraw/zinc/04/35/99/389043599.db2.gz	QFDDNUQHAILORM-QMMMGPOBSA-N	-1	0	287.275	0.012	40	30		CCEBRM
N#Cc1cn(CCc2cn3ccccc3n2)c(=O)[n-]c1=O	ZINC000504655508	390462151	/nfs/dbraw/zinc/46/21/51/390462151.db2.gz	UDHKSXRZCUCYBT-UHFFFAOYSA-N	-1	0	281.275	0.711	40	30		CCEBRM
N#CC(C#N)=NNc1ccc(S(=O)(=O)[O-])cc1	ZINC000001720620	169750030	/nfs/dbraw/zinc/75/00/30/169750030.db2.gz	UHOGFQAXZRUTQK-UHFFFAOYSA-N	-1	0	250.239	0.748	40	30		CCEBRM
O=Cc1c([O-])[nH]c(=S)n(-c2ccc(Cl)cc2)c1=O	ZINC000100932227	349660076	/nfs/dbraw/zinc/66/00/76/349660076.db2.gz	SNAWOOWLKPWJSJ-MRVPVSSYSA-N	-1	0	282.708	0.903	40	30		CCEBRM
COc1cc(/C=N\NC(N)=S)ccc1OCC(=O)[O-]	ZINC000033304685	348145698	/nfs/dbraw/zinc/14/56/98/348145698.db2.gz	XXOSFTQVWUVLJT-ACAGNQJTSA-N	-1	0	283.309	0.326	40	30		CCEBRM
CS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(C#N)C(=O)[O-]	ZINC000218008766	351953414	/nfs/dbraw/zinc/95/34/14/351953414.db2.gz	MCQOVSRWDMFUTD-JBLDHEPKSA-N	-1	0	265.290	0.792	40	30		CCEBRM
C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)CSCC(=O)[O-]	ZINC000008300570	397373221	/nfs/dbraw/zinc/37/32/21/397373221.db2.gz	IXYQAJFIWSBROE-SDDRHHMPSA-N	-1	0	298.408	0.817	40	30	biogenic,in-vitro	CCEBRM
NC(N=O)NN=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	ZINC000008655958	170344443	/nfs/dbraw/zinc/34/44/43/170344443.db2.gz	ZNSKBGOUJMSQPC-XCVCLJGOSA-N	-1	0	284.188	0.046	40	30		CCEBRM
CCOC(=O)/C(Cc1nc2ccccc2n(C)c1=O)=N\[O-]	ZINC000018213435	348057346	/nfs/dbraw/zinc/05/73/46/348057346.db2.gz	IHFIQXMIOKQZKL-WJDWOHSUSA-N	-1	0	289.291	0.869	40	30		CCEBRM
C#CCn1c2ncccc2c([O-])c(C(=O)OCC)c1=O	ZINC000604214258	363182385	/nfs/dbraw/zinc/18/23/85/363182385.db2.gz	DWHPGJORQQYZMO-JTQLQIEISA-N	-1	0	272.260	0.423	40	30		CCEBRM
Cc1cc(C#N)ccc1C(=O)[N-]S(=O)(=O)[C@@H]1CCOC1	ZINC000408483159	389365492	/nfs/dbraw/zinc/36/54/92/389365492.db2.gz	AZWAPDINSWBRDH-LLVKDONJSA-N	-1	0	294.332	0.715	40	30		CCEBRM
C/C(COc1ccccc1C(=O)[O-])=N\NC(N)=S	ZINC000005382153	170092346	/nfs/dbraw/zinc/09/23/46/170092346.db2.gz	KUUHROWHFCYKRJ-NTUHNPAUSA-N	-1	0	267.310	0.973	40	30		CCEBRM
COc1c(O)ccc(C(=O)[O-])c1CN=Nc1nonc1N	ZINC000017087281	170725241	/nfs/dbraw/zinc/72/52/41/170725241.db2.gz	JFNTYYIQARFXNT-YIXHJXPBSA-N	-1	0	293.239	0.510	40	30		CCEBRM
COc1cccc([C@H]2NC(=S)NC([O-])=C2C#N)c1	ZINC000017124958	295329698	/nfs/dbraw/zinc/32/96/98/295329698.db2.gz	WURAQVDCBVJEHB-VHSXEESVSA-N	-1	0	261.306	0.880	40	30		CCEBRM
C=CCn1c([O-])c(CN2CCOC2)c(C)c(C#N)c1=O	ZINC000059116447	636994786	/nfs/dbraw/zinc/99/47/86/636994786.db2.gz	BZMGEZMFICIBLP-UHFFFAOYSA-N	-1	0	275.308	0.710	40	30		CCEBRM
CCn1c2ccccc2c2c(c1=O)C(=O)/C(=N/[O-])C(=O)O2	ZINC000006451480	348004483	/nfs/dbraw/zinc/00/44/83/348004483.db2.gz	IFDUIBUUPBPVKE-GDNBJRDFSA-N	-1	0	286.243	0.953	40	30		CCEBRM
C/C(=N/NS(=O)(=O)c1ccc(C)cc1)[P@@](=O)([O-])O	ZINC000013099494	348024768	/nfs/dbraw/zinc/02/47/68/348024768.db2.gz	YNZCDMKQVUVWQC-NTMALXAHSA-N	-1	0	292.253	0.784	40	30	in-vitro	CCEBRM
N#Cc1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1	ZINC000198975965	351922989	/nfs/dbraw/zinc/92/29/89/351922989.db2.gz	VTFNYAJUXHSOIR-BJMVGYQFSA-N	-1	0	271.232	0.536	40	30		CCEBRM
CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(C#N)C(=O)[O-]	ZINC000218386989	351958140	/nfs/dbraw/zinc/95/81/40/351958140.db2.gz	ADYUBQMMBOQPKE-CKYFFXLPSA-N	-1	0	283.280	0.931	40	30		CCEBRM
Cc1n[n-]c(=N/N=C/c2ccc(Cl)cc2)n1N	ZINC000408720369	389375744	/nfs/dbraw/zinc/37/57/44/389375744.db2.gz	MDZBIRIGZFUICK-AWNIVKPZSA-N	-1	0	250.693	0.822	40	30		CCEBRM
C(=N/N[C@@H]1N=c2[n-]c3ccccc3c2=NN1)\c1cccs1	ZINC000004905896	170038913	/nfs/dbraw/zinc/03/89/13/170038913.db2.gz	DXTRNIICRDGWIC-GFKDLEGOSA-N	-1	0	296.359	0.894	40	30		CCEBRM
O=C([O-])[C@@H](CS)NC(=O)c1cnc2ccccc2n1	ZINC000004775695	348000065	/nfs/dbraw/zinc/00/00/65/348000065.db2.gz	JYNBFBYRNOHAND-SNVBAGLBSA-N	-1	0	277.305	0.743	40	30		CCEBRM
COc1cc(CN=Nc2nnn[n-]2)c([N+](=O)[O-])cc1OC	ZINC000015938682	348042997	/nfs/dbraw/zinc/04/29/97/348042997.db2.gz	BOSVBOJOJZBPJA-WZUFQYTHSA-N	-1	0	293.243	0.571	40	30		CCEBRM
c1nnc([N-][NH+]=C(N=Nc2nnn[n-]2)c2ccccc2)[nH]1	ZINC000025583527	388816933	/nfs/dbraw/zinc/81/69/33/388816933.db2.gz	YVRJLCNQVBUIQQ-KBJOYVHUSA-N	-1	0	283.259	0.875	40	30		CCEBRM
C=CC[S@@](=O)C[C@H](NC(=O)c1ccccc1)C(=O)[O-]	ZINC000004806144	170019903	/nfs/dbraw/zinc/01/99/03/170019903.db2.gz	DKTZUCJDNWYWOF-WLRWDXFRSA-N	-1	0	281.333	0.804	40	30		CCEBRM
COC(=O)c1[n-]n(-c2ccc(C#N)cc2)c(=O)c1CCO	ZINC000100758235	349659157	/nfs/dbraw/zinc/65/91/57/349659157.db2.gz	NGFDUFYNKJFFQT-LLVKDONJSA-N	-1	0	287.275	0.432	40	30		CCEBRM
O=Cc1c([O-])[nH]c(=S)n(-c2ccc(Cl)cc2)c1=O	ZINC000100932228	349659872	/nfs/dbraw/zinc/65/98/72/349659872.db2.gz	SNAWOOWLKPWJSJ-QMMMGPOBSA-N	-1	0	282.708	0.903	40	30		CCEBRM
Cc1ccc(S(=O)(=O)N/N=C\C=C\C(=O)[O-])cc1	ZINC000018168814	348056675	/nfs/dbraw/zinc/05/66/75/348056675.db2.gz	KTRUIZZCROPSTA-JBBJQFSESA-N	-1	0	268.294	0.900	40	30		CCEBRM
CS[C@@H]1C(C(=O)C2CC2)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716211	388938894	/nfs/dbraw/zinc/93/88/94/388938894.db2.gz	WYVKGFODNXXZFE-GFCCVEGCSA-N	-1	0	269.322	0.898	40	30		CCEBRM
C[C@H](C(=O)[O-])N(C)S(=O)(=O)c1ccc(C#N)c(F)c1	ZINC000263127460	131283528	/nfs/dbraw/zinc/28/35/28/131283528.db2.gz	SHJHRWQHHZKQPD-SSDOTTSWSA-N	-1	0	286.284	0.791	40	30		CCEBRM
COc1ccc(/C=N/NC(N)=S)cc1S(=O)(=O)[O-]	ZINC000006484742	170205368	/nfs/dbraw/zinc/20/53/68/170205368.db2.gz	AMVHHRPVVFXEPE-VZUCSPMQSA-N	-1	0	289.338	0.109	40	30		CCEBRM
O=C([O-])CCOCCOCCOCCOCCS	ZINC000083253931	178370820	/nfs/dbraw/zinc/37/08/20/178370820.db2.gz	ORLGUGSEJFKLED-UHFFFAOYSA-N	-1	0	282.358	0.457	40	30		CCEBRM
O=C(Nc1nnn[n-]1)c1cc(Br)ccn1	ZINC000028258791	295389586	/nfs/dbraw/zinc/38/95/86/295389586.db2.gz	HUKLWTSEWXMMEV-UHFFFAOYSA-N	-1	0	269.062	0.994	40	30		CCEBRM
CC(=O)N1CCN(c2ccc(C#N)c(C(=O)[O-])c2)CC1	ZINC000169805438	350840926	/nfs/dbraw/zinc/84/09/26/350840926.db2.gz	CPUKYNMYVWJLIT-UHFFFAOYSA-N	-1	0	273.292	0.925	40	30		CCEBRM
CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(C#N)C(=O)[O-]	ZINC000218387226	351958210	/nfs/dbraw/zinc/95/82/10/351958210.db2.gz	ADYUBQMMBOQPKE-JBLDHEPKSA-N	-1	0	283.280	0.931	40	30		CCEBRM
C[C@@H](O)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000005125251	170068511	/nfs/dbraw/zinc/06/85/11/170068511.db2.gz	DCIGSIDBQJGGKW-CYNMMVCSSA-N	-1	0	298.211	0.736	40	30		CCEBRM
Cc1nc2[n-]c(C(F)(F)F)nn2c(=O)c1CC#N	ZINC000100071748	349655288	/nfs/dbraw/zinc/65/52/88/349655288.db2.gz	STGVALFGOWPVQP-UHFFFAOYSA-N	-1	0	257.175	0.811	40	30		CCEBRM
CS(=O)(=O)[C@H](CO)/C(=N/[O-])c1ccc(Cl)cc1	ZINC000096524642	389064103	/nfs/dbraw/zinc/06/41/03/389064103.db2.gz	KJGFWMQEMHPKCG-UUOLZROSSA-N	-1	0	277.729	0.924	40	30		CCEBRM
CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(C#N)C(=O)[O-]	ZINC000242390198	389202295	/nfs/dbraw/zinc/20/22/95/389202295.db2.gz	ADYUBQMMBOQPKE-FOGDFJRCSA-N	-1	0	283.280	0.931	40	30		CCEBRM
CCc1ccc(NN=C2C(=O)[N-]C(=S)NC2=O)cc1	ZINC000003070668	397371099	/nfs/dbraw/zinc/37/10/99/397371099.db2.gz	VIUCYCXATICXQW-UHFFFAOYSA-N	-1	0	276.321	0.548	40	30		CCEBRM
NC(=S)N/N=C\c1ccccc1S(=O)(=O)[O-]	ZINC000005758534	170137638	/nfs/dbraw/zinc/13/76/38/170137638.db2.gz	DSGBCYBRVJWYMJ-YHYXMXQVSA-N	-1	0	259.312	0.100	40	30		CCEBRM
COc1cccc([C@H]2NC(=S)NC([O-])=C2C#N)c1	ZINC000017124954	295329620	/nfs/dbraw/zinc/32/96/20/295329620.db2.gz	WURAQVDCBVJEHB-NXEZZACHSA-N	-1	0	261.306	0.880	40	30		CCEBRM
O=C([O-])C[C@@H]1C(=O)N2CCCNC2=C1C(=O)C(F)(F)F	ZINC000062710984	256724535	/nfs/dbraw/zinc/72/45/35/256724535.db2.gz	NKRQSHDGLZDGBO-YFKPBYRVSA-N	-1	0	292.213	0.256	40	30		CCEBRM
CC(=O)Nc1[n-]n2c(nnc(C(C)(C)C)c2=O)c1C#N	ZINC000103204990	278215160	/nfs/dbraw/zinc/21/51/60/278215160.db2.gz	IRNZZYLRIJYKAW-UHFFFAOYSA-N	-1	0	274.284	0.545	40	30		CCEBRM
C/C(=N\[C@H](O)[C@@H](C)O)c1c([O-])c2ccccc2n(C)c1=O	ZINC000101156781	349661425	/nfs/dbraw/zinc/66/14/25/349661425.db2.gz	RVIYNCZACRMMEF-PMZGPNQRSA-N	-1	0	290.319	0.752	40	30		CCEBRM
COc1cc(CN=Nc2nnn[n-]2)cc([N+](=O)[O-])c1OC	ZINC000033676243	348147508	/nfs/dbraw/zinc/14/75/08/348147508.db2.gz	QMXKTRCHIQWISE-WZUFQYTHSA-N	-1	0	293.243	0.571	40	30		CCEBRM
O=C([O-])C[C@H]1C(=O)N2CCNC2=C1C(=O)c1ccco1	ZINC000062716242	388939036	/nfs/dbraw/zinc/93/90/36/388939036.db2.gz	CJENUWZBILJIDH-SSDOTTSWSA-N	-1	0	276.248	0.210	40	30		CCEBRM
CS(=O)(=O)[C@H](CO)/C(=N/[O-])c1ccc([N+](=O)[O-])cc1	ZINC000096524638	389063972	/nfs/dbraw/zinc/06/39/72/389063972.db2.gz	SNVSQARNBJAOAI-HNLKAFMCSA-N	-1	0	288.281	0.179	40	30		CCEBRM
O=C([O-])C[C@@H]1C(=O)N2CCNC2=C1C(=O)c1ccco1	ZINC000103594160	389078443	/nfs/dbraw/zinc/07/84/43/389078443.db2.gz	CJENUWZBILJIDH-ZETCQYMHSA-N	-1	0	276.248	0.210	40	30		CCEBRM
NC(=S)N/N=C/c1cccc(OCC(=O)[O-])c1	ZINC000408925947	389376705	/nfs/dbraw/zinc/37/67/05/389376705.db2.gz	VFCFNFJEEFHIQH-LFYBBSHMSA-N	-1	0	253.283	0.317	40	30		CCEBRM
COc1cccc([C@@H]2NC(=S)NC([O-])=C2C#N)c1	ZINC000017124957	295320644	/nfs/dbraw/zinc/32/06/44/295320644.db2.gz	WURAQVDCBVJEHB-UWVGGRQHSA-N	-1	0	261.306	0.880	40	30		CCEBRM
N#C[C@@]1(C(=O)[O-])C[C@@H]1S(=O)(=O)c1ccccc1	ZINC000217974223	303165324	/nfs/dbraw/zinc/16/53/24/303165324.db2.gz	USKFGRGVSDATOI-ONGXEEELSA-N	-1	0	251.263	0.827	40	30		CCEBRM
COc1ccccc1C=NNc1nnc(C)c(=O)[n-]1	ZINC000005634528	348002227	/nfs/dbraw/zinc/00/22/27/348002227.db2.gz	FRBMZNJZHVMXJT-NTUHNPAUSA-N	-1	0	259.269	0.928	40	30		CCEBRM
COc1cc(/C=N\NC(N)=S)cc([N+](=O)[O-])c1[O-]	ZINC000019912129	348073650	/nfs/dbraw/zinc/07/36/50/348073650.db2.gz	RPAHDJKKQFDDKA-WCIBSUBMSA-N	-1	0	270.270	0.476	40	30		CCEBRM
COc1ccc([C@H]2NC(=S)NC([O-])=C2C#N)cc1OC	ZINC000017124943	348052754	/nfs/dbraw/zinc/05/27/54/348052754.db2.gz	XLLOSRLOAGBNRT-LDYMZIIASA-N	-1	0	291.332	0.889	40	30		CCEBRM
CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(C#N)C(=O)[O-]	ZINC000252515598	256689528	/nfs/dbraw/zinc/68/95/28/256689528.db2.gz	MCQOVSRWDMFUTD-FOGDFJRCSA-N	-1	0	265.290	0.792	40	30		CCEBRM
CS[C@H]1C(C(=O)C2CC2)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716212	388938535	/nfs/dbraw/zinc/93/85/35/388938535.db2.gz	WYVKGFODNXXZFE-LBPRGKRZSA-N	-1	0	269.322	0.898	40	30		CCEBRM
O=C([O-])C[C@H]1C(=O)N2CCNC2=C1C(=O)c1ccccn1	ZINC000062716253	388938881	/nfs/dbraw/zinc/93/88/81/388938881.db2.gz	QFDDNUQHAILORM-MRVPVSSYSA-N	-1	0	287.275	0.012	40	30		CCEBRM
CCc1n[n-]c(=N/N=C/c2sccc2C)n1N	ZINC000408980808	389377224	/nfs/dbraw/zinc/37/72/24/389377224.db2.gz	XWDFYVXBZPGHAD-WUXMJOGZSA-N	-1	0	250.331	0.792	40	30		CCEBRM
C=C(C(=O)[O-])[C@H](O)[C@H]1[C@@H]2C(=O)OC[C@]2(O)CC[C@H]1C(C)C	ZINC000514288095	390466670	/nfs/dbraw/zinc/46/66/70/390466670.db2.gz	ODZDTISSOYDHHS-MVIRXUPPSA-N	-1	0	298.335	0.574	40	30	biogenic,in-vitro	CCEBRM
O=C([O-])/C=C/C(=O)C(=O)N1CCC[C@@H](C(F)(F)F)C1	ZINC000005480473	170103382	/nfs/dbraw/zinc/10/33/82/170103382.db2.gz	WKUPAQYESKYEJI-KGGZQZJCSA-N	-1	0	279.214	0.997	40	30		CCEBRM
CCOc1cc(/C=N/n2nnnc2N)cc([N+](=O)[O-])c1[O-]	ZINC000016688281	348050095	/nfs/dbraw/zinc/05/00/95/348050095.db2.gz	ZHQBWYRNLPJDKA-LFYBBSHMSA-N	-1	0	293.243	0.150	40	30		CCEBRM
CCc1ccc(NN=C2C(=O)[N-]C(=O)NC2=O)cc1	ZINC000408719316	358110796	/nfs/dbraw/zinc/11/07/96/358110796.db2.gz	BYXMELIFVXPZQU-UHFFFAOYSA-N	-1	0	260.253	0.383	40	30		CCEBRM
CC(=NNc1nnc(SCC(N)=O)[nH]1)c1cccnc1	ZINC000058978759	388935177	/nfs/dbraw/zinc/93/51/77/388935177.db2.gz	DIMYLTWWBLFYQB-VIZOYTHASA-N	-1	0	291.340	0.613	40	30		CCEBRM
C=C(C(=O)[O-])[C@H](O)[C@H]1[C@H]2C(=O)OC[C@@]2(O)CC[C@H]1C(C)C	ZINC000514288097	390466060	/nfs/dbraw/zinc/46/60/60/390466060.db2.gz	ODZDTISSOYDHHS-ONQKKCPMSA-N	-1	0	298.335	0.574	40	30	biogenic,in-vitro	CCEBRM
O=[N+]([O-])c1ccc([O-])c(/C=N/N2CCOCC2)c1	ZINC000000244103	304803644	/nfs/dbraw/zinc/80/36/44/304803644.db2.gz	BEDZXANQXLWQBM-XYOKQWHBSA-N	-1	0	251.242	0.967	40	30		CCEBRM
COc1ccc(/C=C2/CN(CCC(=O)[O-])C(=O)C2=O)cc1	ZINC000016954569	348051059	/nfs/dbraw/zinc/05/10/59/348051059.db2.gz	FFZFOPJYTBRNAG-FLIBITNWSA-N	-1	0	289.287	0.965	40	30		CCEBRM
N#C[C@@]1(C(=O)[O-])C[C@H]2[C@H]3CS(=O)(=O)C[C@H]3[C@H]2C1	ZINC000242687494	389202727	/nfs/dbraw/zinc/20/27/27/389202727.db2.gz	UIYYKNXBUXXKJC-OOCVHHAESA-N	-1	0	255.295	0.282	40	30		CCEBRM
O=C([O-])[C@H](CS)NC(=O)c1cnc2ccccc2n1	ZINC000008626850	170343177	/nfs/dbraw/zinc/34/31/77/170343177.db2.gz	JYNBFBYRNOHAND-JTQLQIEISA-N	-1	0	277.305	0.743	40	30		CCEBRM
N#CC1=C([O-])NC(N2CCOCC2)=NC12CCCCC2	ZINC000002236769	303166630	/nfs/dbraw/zinc/16/66/30/303166630.db2.gz	YPCHVHXAOYJFNU-NSHDSACASA-N	-1	0	276.340	0.647	40	30		CCEBRM
COc1ccc(S(=O)(=O)N(C)/N=C\C(=O)[O-])cc1	ZINC000104233842	349712625	/nfs/dbraw/zinc/71/26/25/349712625.db2.gz	UYQWICHCTNXGDC-XFFZJAGNSA-N	-1	0	272.282	0.386	40	30		CCEBRM
C=CCNc1ccc(S(=O)(=O)NC)cc1C(=O)[O-]	ZINC000013277029	348025705	/nfs/dbraw/zinc/02/57/05/348025705.db2.gz	YMCQDXOQXPBINM-UHFFFAOYSA-N	-1	0	270.310	0.891	40	30		CCEBRM
C=CCNc1ccc(S(N)(=O)=O)cc1C(=O)[O-]	ZINC000034937838	348152860	/nfs/dbraw/zinc/15/28/60/348152860.db2.gz	LUGHDBZLMCLYDV-UHFFFAOYSA-N	-1	0	256.283	0.630	40	30		CCEBRM
CS(=O)(=O)c1ccc(C[C@H](C#N)C(=O)[O-])cc1	ZINC000585656314	359263669	/nfs/dbraw/zinc/26/36/69/359263669.db2.gz	OASOLBGQTCFDHT-SECBINFHSA-N	-1	0	253.279	0.857	40	30		CCEBRM
COC([O-])=NS(=O)(=O)c1ncccc1C(=O)N(C)C	ZINC000065740464	388944183	/nfs/dbraw/zinc/94/41/83/388944183.db2.gz	MWJMCNQDUONDJU-UHFFFAOYSA-N	-1	0	287.297	0.033	40	30		CCEBRM
CN(C)S(=O)(=O)c1ccc(C#CC(=O)[O-])cc1	ZINC000085396949	289267339	/nfs/dbraw/zinc/26/73/39/289267339.db2.gz	VSWVUSUOLHODAA-UHFFFAOYSA-N	-1	0	253.279	0.373	40	30		CCEBRM
C=CC[S@](=O)C[C@@H](NC(=O)c1ccccc1)C(=O)[O-]	ZINC000004806148	170019993	/nfs/dbraw/zinc/01/99/93/170019993.db2.gz	DKTZUCJDNWYWOF-NSPYISDASA-N	-1	0	281.333	0.804	40	30		CCEBRM
C=CCOC(=O)[C@@H](C)OC(=O)/C(Cl)=C/C(=O)[O-]	ZINC000005734990	170135284	/nfs/dbraw/zinc/13/52/84/170135284.db2.gz	USJFEYUMOPEANA-XOQWBGJWSA-N	-1	0	262.645	0.855	40	30		CCEBRM
C=CCn1nnc([N-]S(=O)(=O)c2ccccc2)n1	ZINC000010010791	170394777	/nfs/dbraw/zinc/39/47/77/170394777.db2.gz	XRFGOYMCGJDFDQ-UHFFFAOYSA-N	-1	0	265.298	0.660	40	30		CCEBRM
NC(=S)N/N=C1/CCCc2oc(C(=O)[O-])cc21	ZINC000033334760	303353340	/nfs/dbraw/zinc/35/33/40/303353340.db2.gz	ABKWQNZHNHFHIZ-SDQBBNPISA-N	-1	0	253.283	0.851	40	30		CCEBRM
O=C(C/C(=N/[O-])C(=O)NO)c1ccc(O)cc1O	ZINC000017142030	348052563	/nfs/dbraw/zinc/05/25/63/348052563.db2.gz	JKYBEBNHZKPBNE-XFFZJAGNSA-N	-1	0	254.198	0.006	40	30		CCEBRM
CCOC(=O)C(=N[N-]c1nc[nH]n1)NNc1ccccc1	ZINC000006843418	520396911	/nfs/dbraw/zinc/39/69/11/520396911.db2.gz	SJWCGFBTFRNFIY-UHFFFAOYSA-N	-1	0	289.299	0.710	40	30		CCEBRM
COc1ccc([N+](=O)[O-])cc1C([N+](=O)[O-])=[N+]([O-])[O-]	ZINC000097965988	230388737	/nfs/dbraw/zinc/38/87/37/230388737.db2.gz	AECJMIUSDYZVEE-UHFFFAOYSA-N	-1	0	257.158	0.526	40	30		CCEBRM
O=C(C/C(=N\[O-])C(=O)NO)c1ccc(O)cc1O	ZINC000104238308	349712879	/nfs/dbraw/zinc/71/28/79/349712879.db2.gz	JKYBEBNHZKPBNE-YRNVUSSQSA-N	-1	0	254.198	0.006	40	30		CCEBRM
CCn1c2ccccc2c([O-])c(/C=N/NC(N)=S)c1=O	ZINC000004273462	347992380	/nfs/dbraw/zinc/99/23/80/347992380.db2.gz	XWSVDASHWFNCFC-VIZOYTHASA-N	-1	0	290.348	0.894	40	30		CCEBRM
CC1(C)OC[C@@H]([C@H](O)[C@H]2OC(C)(C)O[C@H]2/C=N/[O-])O1	ZINC000104294698	389081532	/nfs/dbraw/zinc/08/15/32/389081532.db2.gz	GCYSHDWLKNPSBV-UVTYHWSTSA-N	-1	0	275.301	0.479	40	30		CCEBRM
C=CCN(C)S(=O)(=O)c1ccc(OCC(=O)[O-])cc1	ZINC000165200513	389438948	/nfs/dbraw/zinc/43/89/48/389438948.db2.gz	PMBLTBNIDPNLOT-UHFFFAOYSA-N	-1	0	285.321	0.957	40	30		CCEBRM
O=C([O-])[C@@H](CS)n1ccc2c(cnc3ccnn32)c1=O	ZINC000040387582	174251753	/nfs/dbraw/zinc/25/17/53/174251753.db2.gz	BVXFIKFAIITLOY-SECBINFHSA-N	-1	0	290.304	0.600	40	30		CCEBRM
C=CCOC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000005716270	526684239	/nfs/dbraw/zinc/68/42/39/526684239.db2.gz	WKIAYQRJKDRBPI-VIFPVBQESA-N	-1	0	272.301	0.514	40	30		CCEBRM
COc1cc(C=NNC(N)=S)c([O-])c([N+](=O)[O-])c1	ZINC000038188712	348226783	/nfs/dbraw/zinc/22/67/83/348226783.db2.gz	RGRYAXBUUWQEBC-NYYWCZLTSA-N	-1	0	270.270	0.887	40	30		CCEBRM
COc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)C(=O)[O-])cc1	ZINC000218067451	351954199	/nfs/dbraw/zinc/95/41/99/351954199.db2.gz	WWMIUIBPDDNHMS-GVXVVHGQSA-N	-1	0	295.316	0.800	40	30		CCEBRM
COc1cc(C#N)ccc1S(=O)(=O)N(C)[C@@H](C)C(=O)[O-]	ZINC000362248740	138052250	/nfs/dbraw/zinc/05/22/50/138052250.db2.gz	FAHNVHZEJAKGAV-QMMMGPOBSA-N	-1	0	298.320	0.660	40	30		CCEBRM
CCS(=O)(=O)[C@H](CO)/C(=N/[O-])c1ccccc1F	ZINC000096524692	389064547	/nfs/dbraw/zinc/06/45/47/389064547.db2.gz	ONUZDPNIHHHZGE-IMTQZCPYSA-N	-1	0	275.301	0.800	40	30		CCEBRM
CC1=C(I)C(=O)[C@H](C(=O)[O-])CN1	ZINC000100190005	389070902	/nfs/dbraw/zinc/07/09/02/389070902.db2.gz	OVHKVAIGVKZIGR-SCSAIBSYSA-N	-1	0	281.049	0.526	40	30		CCEBRM
Cc1cccc(NN=C2C(=O)[N-]C(=O)NC2=O)c1C	ZINC000408720781	230409144	/nfs/dbraw/zinc/40/91/44/230409144.db2.gz	ZINJYRQLKVHRSF-UHFFFAOYSA-N	-1	0	260.253	0.437	40	30		CCEBRM
N#Cc1c(N)[n-]n2c1nnc(-c1ccccc1)c2=O	ZINC000103632584	349703092	/nfs/dbraw/zinc/70/30/92/349703092.db2.gz	MVNMGLRPVLGZQC-UHFFFAOYSA-N	-1	0	252.237	0.538	40	30		CCEBRM
COc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)C(=O)[O-])cc1	ZINC000218067623	351954194	/nfs/dbraw/zinc/95/41/94/351954194.db2.gz	WWMIUIBPDDNHMS-LOWVWBTDSA-N	-1	0	295.316	0.800	40	30		CCEBRM
CCS(=O)(=O)[C@H](CO)/C(=N/[O-])c1ccc(N)cc1	ZINC000096524680	389064471	/nfs/dbraw/zinc/06/44/71/389064471.db2.gz	WKHMTKXFAYEXMG-IMTQZCPYSA-N	-1	0	272.326	0.243	40	30		CCEBRM
CCc1ccccc1NN=C1C(=O)[N-]C(=O)NC1=O	ZINC000408719488	389376168	/nfs/dbraw/zinc/37/61/68/389376168.db2.gz	FHUWZOKDOKRMKJ-UHFFFAOYSA-N	-1	0	260.253	0.383	40	30		CCEBRM
C=CCN1c2ccccc2C(=C2C(=O)[N-]C(=O)NC2=O)C1=O	ZINC000409386397	389377663	/nfs/dbraw/zinc/37/76/63/389377663.db2.gz	FENODCFZNZOTDV-UHFFFAOYSA-N	-1	0	297.270	0.339	40	30		CCEBRM
C=C(C(=O)[O-])[C@H](O)[C@H]1[C@H]2C(=O)OC[C@]2(O)CC[C@H]1C(C)C	ZINC000514288096	390466108	/nfs/dbraw/zinc/46/61/08/390466108.db2.gz	ODZDTISSOYDHHS-NKSTYXRASA-N	-1	0	298.335	0.574	40	30	biogenic,in-vitro	CCEBRM
CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(C#N)C(=O)[O-]	ZINC000218387142	295550577	/nfs/dbraw/zinc/55/05/77/295550577.db2.gz	ADYUBQMMBOQPKE-HOSYDEDBSA-N	-1	0	283.280	0.931	40	30		CCEBRM
CS(=O)(=O)N(CC(=O)[O-])c1ccc(CC#N)cc1	ZINC000226106499	352019462	/nfs/dbraw/zinc/01/94/62/352019462.db2.gz	ALHMRKWDEWYVDP-UHFFFAOYSA-N	-1	0	268.294	0.603	40	30		CCEBRM
COc1ccc(/C=N/NCC(C)=O)cc1C(=O)[O-]	ZINC000059484979	523442873	/nfs/dbraw/zinc/44/28/73/523442873.db2.gz	LUDXSOKGPWIDRA-VGOFMYFVSA-N	-1	0	250.254	0.906	40	30		CCEBRM
N#C[C@@]12C(=C(O)c3ccccc3)[C@]1(C#N)C(=O)[N-]C2=O	ZINC000100242310	349656490	/nfs/dbraw/zinc/65/64/90/349656490.db2.gz	MNHCXUORFGREIR-FTNCPSPGSA-N	-1	0	265.228	0.175	40	30		CCEBRM
C#CC[C@](CC(=O)OCC)(NC(=O)[O-])C(=O)OCC	ZINC000255188102	131144738	/nfs/dbraw/zinc/14/47/38/131144738.db2.gz	IOGSMPCJLXVISY-GFCCVEGCSA-N	-1	0	271.269	0.532	40	30		CCEBRM
C[C@H](O)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000005125250	170068544	/nfs/dbraw/zinc/06/85/44/170068544.db2.gz	DCIGSIDBQJGGKW-OCYJESMSSA-N	-1	0	298.211	0.736	40	30		CCEBRM
NNC(=S)N/N=C\C(Cl)=C(\Cl)C(=O)[O-]	ZINC000008653073	170344003	/nfs/dbraw/zinc/34/40/03/170344003.db2.gz	VSPZJSXPAWDVPF-GTUOBBGESA-N	-1	0	257.102	0.084	40	30		CCEBRM
Cn1c2nc(NN=Cc3ccccc3)[n-]c2c(=O)n(C)c1=O	ZINC000031638483	279322583	/nfs/dbraw/zinc/32/25/83/279322583.db2.gz	OEHSPVKXEYKFJA-NVNXTCNLSA-N	-1	0	298.306	0.406	40	30		CCEBRM
CN(CC(=O)[O-])S(=O)(=O)Cc1cc(C#N)ccc1F	ZINC000341397236	355665395	/nfs/dbraw/zinc/66/53/95/355665395.db2.gz	PZQXDVJWKJMINL-UHFFFAOYSA-N	-1	0	286.284	0.544	40	30		CCEBRM
CS(=O)(=O)[C@@H](CO)/C(=N/[O-])c1ccc([N+](=O)[O-])cc1	ZINC000096524637	389064088	/nfs/dbraw/zinc/06/40/88/389064088.db2.gz	SNVSQARNBJAOAI-YHTNPHCKSA-N	-1	0	288.281	0.179	40	30		CCEBRM
CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(C#N)C(=O)[O-]	ZINC000252516784	389265465	/nfs/dbraw/zinc/26/54/65/389265465.db2.gz	WXBZAFDVUGGXDZ-FOGDFJRCSA-N	-1	0	283.280	0.931	40	30		CCEBRM
N#Cc1nn(-c2cccc3ccccc32)c(=O)[n-]c1=O	ZINC000005532705	303219058	/nfs/dbraw/zinc/21/90/58/303219058.db2.gz	XSDRRZTXOXNECU-UHFFFAOYSA-N	-1	0	264.244	0.946	40	30		CCEBRM
CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(C#N)C(=O)[O-]	ZINC000218387062	351958213	/nfs/dbraw/zinc/95/82/13/351958213.db2.gz	ADYUBQMMBOQPKE-JFGNBEQYSA-N	-1	0	283.280	0.931	40	30		CCEBRM
C#CCn1c2ncccc2c([O-])c(C(=O)OCC)c1=O	ZINC000604214259	363183096	/nfs/dbraw/zinc/18/30/96/363183096.db2.gz	DWHPGJORQQYZMO-SNVBAGLBSA-N	-1	0	272.260	0.423	40	30		CCEBRM
CC1(C)OC[C@H]([C@H](O)[C@H]2OC(C)(C)O[C@H]2/C=N/[O-])O1	ZINC000101792773	389073739	/nfs/dbraw/zinc/07/37/39/389073739.db2.gz	GCYSHDWLKNPSBV-NXIOVKEYSA-N	-1	0	275.301	0.479	40	30		CCEBRM
O=C([O-])C[C@@H]1C(=O)N2CCNC2=C1C(=O)c1ccncc1	ZINC000095920184	389043713	/nfs/dbraw/zinc/04/37/13/389043713.db2.gz	RBYCZZCCZWHPBK-VIFPVBQESA-N	-1	0	287.275	0.012	40	30		CCEBRM
C=CCOC(=O)N[C@H](Cc1cccnc1)C(=O)[O-]	ZINC000002506599	169796399	/nfs/dbraw/zinc/79/63/99/169796399.db2.gz	GBEMVEHUJSCURF-SNVBAGLBSA-N	-1	0	250.254	0.990	40	30		CCEBRM
COc1cc(CN=Nc2nnn[n-]2)cc(OC)c1O	ZINC000006627619	170219680	/nfs/dbraw/zinc/21/96/80/170219680.db2.gz	XLBRJYGDWSLLOF-VZUCSPMQSA-N	-1	0	264.245	0.369	40	30		CCEBRM
Cc1ccc2[nH]c(=O)c(/C=N/NC(N)=S)c([O-])c2c1	ZINC000008577184	301870805	/nfs/dbraw/zinc/87/08/05/301870805.db2.gz	CRSISKCNOMHEBH-LHHJGKSTSA-N	-1	0	276.321	0.709	40	30		CCEBRM
C=C(C(=O)[O-])[C@H](O)[C@H]1[C@@H]2C(=O)OC[C@@]2(O)CC[C@H]1C(C)C	ZINC000514288094	330463126	/nfs/dbraw/zinc/46/31/26/330463126.db2.gz	ODZDTISSOYDHHS-AATHHKPASA-N	-1	0	298.335	0.574	40	30	biogenic,in-vitro	CCEBRM
COc1ccc(S(=O)(=O)N(C)/N=C/C(=O)[O-])cc1	ZINC000001584971	347957310	/nfs/dbraw/zinc/95/73/10/347957310.db2.gz	UYQWICHCTNXGDC-YRNVUSSQSA-N	-1	0	272.282	0.386	40	30		CCEBRM
CS(=O)(=O)[C@H](CO)/C(=N/[O-])c1cccc([N+](=O)[O-])c1	ZINC000096524644	389063921	/nfs/dbraw/zinc/06/39/21/389063921.db2.gz	NIBWVMSMPOLICY-HNLKAFMCSA-N	-1	0	288.281	0.179	40	30		CCEBRM
CCOC(=O)c1sc(=NC(N)=N[N+](=O)[O-])[n-]c1C	ZINC000104284461	349713464	/nfs/dbraw/zinc/71/34/64/349713464.db2.gz	BQIQGRUZQOXCRZ-OSLAPGHTSA-N	-1	0	273.274	0.198	40	30		CCEBRM
CCCCSc1nn(CCC#N)c(=O)[n-]c1=O	ZINC000001584615	347956936	/nfs/dbraw/zinc/95/69/36/347956936.db2.gz	WPGNFINVGYKLCR-UHFFFAOYSA-N	-1	0	254.315	0.737	40	30		CCEBRM
O=C1[N-]C(=O)C(=CNCCc2c[nH]c3ccccc23)C(=O)N1	ZINC000012284984	348019698	/nfs/dbraw/zinc/01/96/98/348019698.db2.gz	RTIOTWQCFCOWOO-PXNMLYILSA-N	-1	0	298.302	0.763	40	30		CCEBRM
CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(C#N)C(=O)[O-]	ZINC000218008522	351953226	/nfs/dbraw/zinc/95/32/26/351953226.db2.gz	MCQOVSRWDMFUTD-CKYFFXLPSA-N	-1	0	265.290	0.792	40	30		CCEBRM
CCS(=O)(=O)N(CC(=O)[O-])c1ccc(CC#N)cc1	ZINC000226106516	352019546	/nfs/dbraw/zinc/01/95/46/352019546.db2.gz	HMZUJOTWGHUCCE-UHFFFAOYSA-N	-1	0	282.321	0.993	40	30		CCEBRM
CCc1n[n-]c(=N/N=C/c2cc(Cl)ccc2O)n1N	ZINC000408720494	389376089	/nfs/dbraw/zinc/37/60/89/389376089.db2.gz	RLAXGMVTYLRQLJ-MKMNVTDBSA-N	-1	0	280.719	0.781	40	30		CCEBRM
N#CCn1cc(C=C2C(=O)[N-]C(=O)NC2=O)c2ccccc21	ZINC000409386296	389377308	/nfs/dbraw/zinc/37/73/08/389377308.db2.gz	MKAXGAMHDLZPMO-UHFFFAOYSA-N	-1	0	294.270	0.914	40	30		CCEBRM
C[C@@H](C(=O)[O-])N(C)S(=O)(=O)c1ccc(C#N)c(F)c1	ZINC000263127464	131283051	/nfs/dbraw/zinc/28/30/51/131283051.db2.gz	SHJHRWQHHZKQPD-ZETCQYMHSA-N	-1	0	286.284	0.791	40	30		CCEBRM
C#CCOc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1	ZINC000408804300	527099157	/nfs/dbraw/zinc/09/91/57/527099157.db2.gz	XGLSQRGGHULBIU-UHFFFAOYSA-N	-1	0	270.244	0.448	40	30		CCEBRM