smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[O-]c1ccc2ccccc2c1/C=N/C(CO)(CO)CO	ZINC000100407932	349657973	/nfs/dbraw/zinc/65/79/73/349657973.db2.gz	FCOBRBNHDSNMTB-FRKPEAEDSA-N	-1	3	275.304	0.680	50	30		CCEAHM
C=C(C(=O)OC)[C@]([O-])(c1ncnn1C)C(F)(F)F	ZINC000012899204	348022848	/nfs/dbraw/zinc/02/28/48/348022848.db2.gz	WAGPROFFMREAFN-QMMMGPOBSA-N	-1	3	265.191	0.294	50	30		CCEAHM
COCCNC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000017321515	348053646	/nfs/dbraw/zinc/05/36/46/348053646.db2.gz	FLVRVNPSHWFCHP-UHFFFAOYSA-N	-1	3	277.324	0.559	50	30		CCEAHM
Cn1ncc2c1nc(CN1CCC(C#N)CC1)[n-]c2=O	ZINC000065423079	348715132	/nfs/dbraw/zinc/71/51/32/348715132.db2.gz	JIAGIGFJCZRJSW-UHFFFAOYSA-N	-1	3	272.312	0.392	50	30		CCEAHM
N#Cc1cc(Nc2c(N)nc[n-]c2=O)c([N+](=O)[O-])cc1C#N	ZINC000012428249	283110899	/nfs/dbraw/zinc/11/08/99/283110899.db2.gz	BEFVEUSSUSIBBH-UHFFFAOYSA-N	-1	3	297.234	0.747	50	30		CCEAHM
N#Cc1ccccc1N=Nc1c(N)[nH]c(=O)[n-]c1=O	ZINC000012346402	388781174	/nfs/dbraw/zinc/78/11/74/388781174.db2.gz	GPLSMFKXPONCMZ-WUKNDPDISA-N	-1	3	256.225	0.932	50	30		CCEAHM
C=CCNC(=O)c1cc2c(ccn(CC=C)c2=O)[n-]c1=O	ZINC000004705530	170002635	/nfs/dbraw/zinc/00/26/35/170002635.db2.gz	VFDOMHREPDHREL-UHFFFAOYSA-N	-1	3	285.303	0.792	50	30		CCEAHM
Nn1cnnc1N=NCc1cc(Cl)ccc1[O-]	ZINC000005034800	170059181	/nfs/dbraw/zinc/05/91/81/170059181.db2.gz	JMYDZFXLXKHKDX-UUILKARUSA-N	-1	3	252.665	0.797	50	30		CCEAHM
C[C@H]1C[C@H](C)CN(CCn2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000069161915	544449543	/nfs/dbraw/zinc/44/95/43/544449543.db2.gz	NYKYYWRDFYZTPI-QWRGUYRKSA-N	-1	3	276.340	0.798	50	30		CCEAHM
CCN(CC)c1ccc(C=NNC(N)=N[N+](=O)[O-])c([O-])c1	ZINC000003118117	347977871	/nfs/dbraw/zinc/97/78/71/347977871.db2.gz	AYTAPSMBMWOFAM-RIYZIHGNSA-N	-1	3	294.315	0.878	50	30		CCEAHM
C=CCO[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000075260163	349030157	/nfs/dbraw/zinc/03/01/57/349030157.db2.gz	LCFNIMWVJDLNSM-UHFFFAOYSA-N	-1	3	258.255	0.991	50	30		CCEAHM
C=CC[C@@]1(CO)CCCN(C(=O)c2cc(=O)[n-]c(=O)[nH]2)C1	ZINC000091440884	180156929	/nfs/dbraw/zinc/15/69/29/180156929.db2.gz	ZKDXHJIQQJQAJI-CQSZACIVSA-N	-1	3	293.323	0.266	50	30		CCEAHM
COc1ccc(C=NNc2cnnc(=O)[n-]2)cc1OC	ZINC000004158587	347990211	/nfs/dbraw/zinc/99/02/11/347990211.db2.gz	DTUVKNPBAWHYAS-AWNIVKPZSA-N	-1	3	275.268	0.628	50	30		CCEAHM
C=CC[C@]1(CO)CCCN(C(=O)c2cc(=O)[n-]c(=O)[nH]2)C1	ZINC000091440881	180156912	/nfs/dbraw/zinc/15/69/12/180156912.db2.gz	ZKDXHJIQQJQAJI-AWEZNQCLSA-N	-1	3	293.323	0.266	50	30		CCEAHM
O=C1CS/C(=N\N=C2/C(=O)Nc3ccccc32)[N-]1	ZINC000001057162	296341852	/nfs/dbraw/zinc/34/18/52/296341852.db2.gz	AHULYAQAIQPYFY-UHFFFAOYSA-N	-1	3	260.278	0.562	50	30		CCEAHM
O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)[N-]1	ZINC000006093527	170175695	/nfs/dbraw/zinc/17/56/95/170175695.db2.gz	DECBQELQORZLLP-UAIOPKHMSA-N	-1	3	264.197	0.739	50	30	in-man	CCEAHM
CCN(CC)c1ccc(/C=N\n2nnnc2N)c([O-])c1	ZINC000000084365	347937963	/nfs/dbraw/zinc/93/79/63/347937963.db2.gz	ZKIHTCZCKHEBBF-ZSOIEALJSA-N	-1	3	275.316	0.689	50	30		CCEAHM
COc1ccc(C=NNc2[n-]c(=O)nnc2C)cc1	ZINC000003946795	347988615	/nfs/dbraw/zinc/98/86/15/347988615.db2.gz	CZYOXWRTRLVTMX-NTUHNPAUSA-N	-1	3	259.269	0.928	50	30		CCEAHM
C=CCNC(=O)c1c([O-])nc2c(C)cccn2c1=O	ZINC000016689953	348049897	/nfs/dbraw/zinc/04/98/97/348049897.db2.gz	WZRAXBOMCDWWIJ-UHFFFAOYSA-N	-1	3	259.265	0.624	50	30		CCEAHM
NC(=O)CSc1nnc([N-][NH+]=Cc2ccc(O)cc2)[n-]1	ZINC000020457356	171209010	/nfs/dbraw/zinc/20/90/10/171209010.db2.gz	URTLRWJLWMGSDM-WLRTZDKTSA-N	-1	3	292.324	0.534	50	30		CCEAHM
NC(=O)CSc1nnc(NN=Cc2ccc(O)cc2)[n-]1	ZINC000020457356	171209011	/nfs/dbraw/zinc/20/90/11/171209011.db2.gz	URTLRWJLWMGSDM-WLRTZDKTSA-N	-1	3	292.324	0.534	50	30		CCEAHM
CN([O-])C(=O)CSCCCNc1ncccn1	ZINC000585119218	839607233	/nfs/dbraw/zinc/60/72/33/839607233.db2.gz	XSLMNMAACGQPCN-UHFFFAOYSA-N	-1	3	256.331	0.859	50	30		CCEAHM
C=C(Cl)COC(=O)Cn1[n-]c(=O)c2ccccc2c1=O	ZINC000016250662	348045172	/nfs/dbraw/zinc/04/51/72/348045172.db2.gz	IQHAXERGZYWUKE-UHFFFAOYSA-N	-1	3	294.694	0.986	50	30		CCEAHM
N#Cc1cccc(C(=O)NCCn2c([O-])coc2=O)c1	ZINC000575616899	390843853	/nfs/dbraw/zinc/84/38/53/390843853.db2.gz	QQRGJTTWCABLLN-UHFFFAOYSA-N	-1	3	273.248	0.267	50	30		CCEAHM
CO[C@@]12OC(C)=NC1=CC(=[N+]([O-])[O-])C=C2[N+](=O)[O-]	ZINC000006419726	397371628	/nfs/dbraw/zinc/37/16/28/397371628.db2.gz	XDTVXIMAADBAEA-SECBINFHSA-N	-1	3	255.186	0.176	50	30		CCEAHM
N#C[C@@]12C[C@@](O)(C[C@@H](c3ccccc3)C1(C#N)C#N)[N-]C2=O	ZINC000000127629	303165635	/nfs/dbraw/zinc/16/56/35/303165635.db2.gz	WSNLJOMJIFIAJH-BJJXKVORSA-N	-1	3	292.298	0.926	50	30		CCEAHM
CO[C@]12OC(C)=NC1=CC(=[N+]([O-])[O-])C=C2[N+](=O)[O-]	ZINC000006419727	286175235	/nfs/dbraw/zinc/17/52/35/286175235.db2.gz	XDTVXIMAADBAEA-VIFPVBQESA-N	-1	3	255.186	0.176	50	30		CCEAHM
O=C(NCCN1CCCCC1)/C(=N\[O-])c1ccccn1	ZINC000005018098	170056196	/nfs/dbraw/zinc/05/61/96/170056196.db2.gz	RZKZJEMDDOAXJB-LGMDPLHJSA-N	-1	3	276.340	0.862	50	30		CCEAHM
N#CCOC(=O)CC[N-]S(=O)(=O)c1cccs1	ZINC000005971503	170164593	/nfs/dbraw/zinc/16/45/93/170164593.db2.gz	MTYPXPCSGWEVEC-UHFFFAOYSA-N	-1	3	274.323	0.483	50	30		CCEAHM
COC(=O)C[N-]S(=O)(=O)Cc1cccc(C#N)c1	ZINC000035250170	172080491	/nfs/dbraw/zinc/08/04/91/172080491.db2.gz	KUSGXZFHFBMXQG-UHFFFAOYSA-N	-1	3	268.294	0.151	50	30		CCEAHM
O=C1CN(/N=C/c2ccc([N+](=O)[O-])s2)C(=O)[N-]1	ZINC000071772494	544451865	/nfs/dbraw/zinc/45/18/65/544451865.db2.gz	ARDVLINMMCRQAY-YCRREMRBSA-N	-1	3	254.227	0.542	50	30		CCEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCOCC1	ZINC000014160465	348034103	/nfs/dbraw/zinc/03/41/03/348034103.db2.gz	KSDKJNSEEKXATJ-UHFFFAOYSA-N	-1	3	289.335	0.655	50	30		CCEAHM
N#Cc1cccc(C(=O)N2CC(Cn3c([O-])coc3=O)C2)c1	ZINC000575615794	390843682	/nfs/dbraw/zinc/84/36/82/390843682.db2.gz	IGDRQSIPDKIICI-UHFFFAOYSA-N	-1	3	299.286	0.609	50	30		CCEAHM
CC(=O)Oc1ccc(/C(N)=N/[O-])cc1OC(C)=O	ZINC000098071516	349652215	/nfs/dbraw/zinc/65/22/15/349652215.db2.gz	DUQSSXZZHVNOOD-UHFFFAOYSA-N	-1	3	252.226	0.632	50	30		CCEAHM
O=c1[n-]c(=O)c(N=Cc2ccc([N+](=O)[O-])cc2)c[nH]1	ZINC000000437655	347947613	/nfs/dbraw/zinc/94/76/13/347947613.db2.gz	MGXPLFDBEGQZQX-LFYBBSHMSA-N	-1	3	260.209	0.722	50	30		CCEAHM
Cc1nc(CNC(=O)c2ccc(C#N)nc2)cc(=O)[n-]1	ZINC000244595026	352309900	/nfs/dbraw/zinc/30/99/00/352309900.db2.gz	DNDCWLMGAYFTRR-UHFFFAOYSA-N	-1	3	269.264	0.687	50	30		CCEAHM
COc1cc(C=NNc2nc([O-])cs2)ccc1O	ZINC000015356990	348040262	/nfs/dbraw/zinc/04/02/62/348040262.db2.gz	OKKYHQIBLNSKIA-LFYBBSHMSA-N	-1	3	265.294	0.954	50	30		CCEAHM
C#CCNC(=O)CCc1c(C)nc(-c2ccncc2)[n-]c1=O	ZINC000058279779	348624508	/nfs/dbraw/zinc/62/45/08/348624508.db2.gz	MPYAHIMAXUVOQN-UHFFFAOYSA-N	-1	3	296.330	0.822	50	30		CCEAHM
CC[C@H](Cn1ccc2[n-]c(=O)c(C#N)cc2c1=O)OC	ZINC000067741530	348783161	/nfs/dbraw/zinc/78/31/61/348783161.db2.gz	NZNSWDZXRWGOMG-SNVBAGLBSA-N	-1	3	273.292	0.986	50	30		CCEAHM
Nc1nnnn1N=Cc1c([O-])ccc2ccccc21	ZINC000252608848	352521263	/nfs/dbraw/zinc/52/12/63/352521263.db2.gz	HNZLQSRBTBNCAO-UHFFFAOYSA-N	-1	3	254.253	0.996	50	30		CCEAHM
Cc1nnc(=O)[n-]c1NN=Cc1cccc([N+](=O)[O-])c1	ZINC000003946789	347988058	/nfs/dbraw/zinc/98/80/58/347988058.db2.gz	CJDZMCQTYCVCTI-WUXMJOGZSA-N	-1	3	274.240	0.828	50	30		CCEAHM
COc1cc(OC)c(C=NN2CC(=O)[N-]C2=O)c(OC)c1	ZINC000254501750	352538129	/nfs/dbraw/zinc/53/81/29/352538129.db2.gz	SXZOFKQXZUUJNY-UHFFFAOYSA-N	-1	3	293.279	0.598	50	30		CCEAHM
C#CCN(Cc1nc(C)ccc1[O-])[C@@H]1CCS(=O)(=O)C1	ZINC000092193305	180341038	/nfs/dbraw/zinc/34/10/38/180341038.db2.gz	XQDQOTHCVQCLKX-GFCCVEGCSA-N	-1	3	294.376	0.718	50	30		CCEAHM
O=C1C(CN2CCOCC2)=C/C(=N\[O-])c2cccnc21	ZINC000013541061	296313496	/nfs/dbraw/zinc/31/34/96/296313496.db2.gz	BPLQJEWPQHDQKM-FOWTUZBSSA-N	-1	3	273.292	0.715	50	30		CCEAHM
C=CCNC(=O)c1ccc([N-]S(C)(=O)=O)cc1	ZINC000006146463	170179524	/nfs/dbraw/zinc/17/95/24/170179524.db2.gz	WLBJNRLDFXGGIG-UHFFFAOYSA-N	-1	3	254.311	0.974	50	30		CCEAHM
O=C1[N-]/C(=N\N=C/c2ccco2)S[C@@H]1CCO	ZINC000035264314	172091957	/nfs/dbraw/zinc/09/19/57/172091957.db2.gz	WLAJEDWXWUXBGR-QKNMJKLUSA-N	-1	3	253.283	0.584	50	30		CCEAHM
COc1ccc(C=NNc2[n-]c(=O)nnc2C)c(OC)c1	ZINC000003946843	347988318	/nfs/dbraw/zinc/98/83/18/347988318.db2.gz	ACAMKBRJGVZZNV-VGOFMYFVSA-N	-1	3	289.295	0.937	50	30		CCEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1cc[nH]n1	ZINC000075119862	349022554	/nfs/dbraw/zinc/02/25/54/349022554.db2.gz	ITLNSLGEAHQTQS-UHFFFAOYSA-N	-1	3	299.334	0.836	50	30		CCEAHM
N#C[C@@]12C[C@@](O)([N-]C1=O)[C@H]1CCCC[C@@H]1C2(C#N)C#N	ZINC000252628132	352520901	/nfs/dbraw/zinc/52/09/01/352520901.db2.gz	SIQXNDZRPVEWMS-WRZDFSGXSA-N	-1	3	270.292	0.558	50	30		CCEAHM
C[C@@]12C(C#N)(C#N)[C@]1(C#N)C(=O)[N-][C@]2(N)c1ccccc1	ZINC000015107843	388788653	/nfs/dbraw/zinc/78/86/53/388788653.db2.gz	FWNQIUNNVNZYJN-BPLDGKMQSA-N	-1	3	277.287	0.491	50	30		CCEAHM
Cc1cccc(NC(=O)N[C@@H]2CCCN([O-])C2=O)n1	ZINC000583651695	390303654	/nfs/dbraw/zinc/30/36/54/390303654.db2.gz	QNWKOUGOQAUWLJ-SECBINFHSA-N	-1	3	264.285	0.892	50	30		CCEAHM
C[C@@]12C(C#N)(C#N)[C@]1(C#N)C(=O)[N-][C@@]2(N)c1ccccc1	ZINC000015107846	297928501	/nfs/dbraw/zinc/92/85/01/297928501.db2.gz	FWNQIUNNVNZYJN-YUELXQCFSA-N	-1	3	277.287	0.491	50	30		CCEAHM
O=S(=O)(C=C([O-])c1ccccc1)NCCS	ZINC000725376635	811346620	/nfs/dbraw/zinc/34/66/20/811346620.db2.gz	WPSPBJHZFZTOGZ-UHFFFAOYSA-N	-1	3	259.352	0.719	50	30		CCEAHM
COc1ccc(C=Nc2c[nH]c(=O)[n-]c2=O)c(OC)c1	ZINC000000530102	347949667	/nfs/dbraw/zinc/94/96/67/347949667.db2.gz	WEZLADXMWHFOST-MKMNVTDBSA-N	-1	3	275.264	0.831	50	30		CCEAHM
Nc1nonc1C(=O)NCC/N=C\c1ccccc1[O-]	ZINC000013110782	388786915	/nfs/dbraw/zinc/78/69/15/388786915.db2.gz	XMJOFEFHNWWUQZ-AUWJEWJLSA-N	-1	3	275.268	0.206	50	30		CCEAHM
Cc1ccc([C@H]2Cn3nnc(/C(N)=N/[O-])c3CO2)cc1	ZINC000098212986	292277800	/nfs/dbraw/zinc/27/78/00/292277800.db2.gz	FJMCVMAKZLUTJA-LLVKDONJSA-N	-1	3	273.296	0.953	50	30		CCEAHM
COC(=O)[C@]1([C@@]([O-])(c2nccn2C)C(F)(F)F)CO1	ZINC000012558710	388785727	/nfs/dbraw/zinc/78/57/27/388785727.db2.gz	KZBPPUITNZQFAD-IUCAKERBSA-N	-1	3	280.202	0.112	50	30		CCEAHM
O=C(Cn1[n-]c(=O)c2ccccc2c1=O)Nc1nc[nH]n1	ZINC000026264165	388821580	/nfs/dbraw/zinc/82/15/80/388821580.db2.gz	GHEGEEBARYEACL-UHFFFAOYSA-N	-1	3	286.251	0.508	50	30		CCEAHM
C=CCCC(=O)N1CC(Cn2c([O-])coc2=O)C1	ZINC000575617170	390844458	/nfs/dbraw/zinc/84/44/58/390844458.db2.gz	SUTSAVSHRDCZKU-UHFFFAOYSA-N	-1	3	252.270	0.390	50	30		CCEAHM
C#C[C@@H](CO)[N-]S(=O)(=O)c1sccc1OC	ZINC000585114561	839604549	/nfs/dbraw/zinc/60/45/49/839604549.db2.gz	JRWINQRIQJVLFV-ZETCQYMHSA-N	-1	3	261.324	0.029	50	30		CCEAHM
O=C1[N-]/C(=N\c2ccccc2Cl)SC1(CO)CO	ZINC000002591097	347969748	/nfs/dbraw/zinc/96/97/48/347969748.db2.gz	RKDZQGBRIUFOHY-UHFFFAOYSA-N	-1	3	286.740	0.914	50	30		CCEAHM
Cc1nnc(=O)[n-]c1NN=Cc1ccc(N(C)C)cc1	ZINC000003905507	347987729	/nfs/dbraw/zinc/98/77/29/347987729.db2.gz	JIDNBCVYBCXROM-RIYZIHGNSA-N	-1	3	272.312	0.985	50	30		CCEAHM
CCOC(=O)C(C#N)=N[N-]c1ccc(S(N)(=O)=O)cc1	ZINC000252596235	352520357	/nfs/dbraw/zinc/52/03/57/352520357.db2.gz	CHMVORRSKMKEBR-UHFFFAOYSA-N	-1	3	296.308	0.189	50	30		CCEAHM
COc1ccc(C([O-])=C2[C@]3(C#N)C(N)=NC(=O)[C@]23C#N)cc1	ZINC000036559010	388844060	/nfs/dbraw/zinc/84/40/60/388844060.db2.gz	CGRVGLMTBACJTE-DFBGVHRSSA-N	-1	3	294.270	0.425	50	30		CCEAHM
C[C@H](C#N)[N-]S(=O)(=O)c1cccc2nonc21	ZINC000095439264	349610820	/nfs/dbraw/zinc/61/08/20/349610820.db2.gz	ARNRHOVSAHTAPX-ZCFIWIBFSA-N	-1	3	252.255	0.413	50	30		CCEAHM
Cc1nnsc1C(=O)Nc1[n-]nc(C#N)c1C#N	ZINC000027788966	348101932	/nfs/dbraw/zinc/10/19/32/348101932.db2.gz	GYIUZGJURXTFIK-UHFFFAOYSA-N	-1	3	259.254	0.565	50	30		CCEAHM
Cc1nnsc1C(=O)Nc1n[n-]c(C#N)c1C#N	ZINC000027788966	348101934	/nfs/dbraw/zinc/10/19/34/348101934.db2.gz	GYIUZGJURXTFIK-UHFFFAOYSA-N	-1	3	259.254	0.565	50	30		CCEAHM
COCCNC(=S)NN=Cc1ccc(O)c([O-])c1O	ZINC000254293216	352538259	/nfs/dbraw/zinc/53/82/59/352538259.db2.gz	ZCYMUMNRMLCTHL-UHFFFAOYSA-N	-1	3	285.325	0.248	50	30		CCEAHM
O=C1CS/C(=N/S(=O)(=O)c2ccccc2)[N-]1	ZINC000005595380	296341708	/nfs/dbraw/zinc/34/17/08/296341708.db2.gz	ALWCPXXFGDVDCD-UHFFFAOYSA-N	-1	3	256.308	0.594	50	30		CCEAHM
Cc1nnc(=O)[nH]c1NN=Cc1ccc(O)cc1[O-]	ZINC000003946844	347988627	/nfs/dbraw/zinc/98/86/27/347988627.db2.gz	SQPWXWIMOIDLCA-LFYBBSHMSA-N	-1	3	261.241	0.331	50	30		CCEAHM
CN1CCN(C2=NC3(CCCC3)C(C#N)=C([O-])N2)CC1	ZINC000002203762	388757022	/nfs/dbraw/zinc/75/70/22/388757022.db2.gz	HXYSUJMRGBQCGG-NSHDSACASA-N	-1	3	275.356	0.172	50	30		CCEAHM
C[C@H](C#N)CN(C)Cc1nc2c(cnn2C)c(=O)[n-]1	ZINC000049001364	411666702	/nfs/dbraw/zinc/66/67/02/411666702.db2.gz	SMOWDKBEHIQIAC-MRVPVSSYSA-N	-1	3	260.301	0.248	50	30		CCEAHM
O=c1[n-]c(=O)c(N=Cc2ccccc2)c(NCCO)[nH]1	ZINC000100567514	349658387	/nfs/dbraw/zinc/65/83/87/349658387.db2.gz	TWQUIEJTYVASMO-OVCLIPMQSA-N	-1	3	274.280	0.218	50	30		CCEAHM
Cc1nnc(=O)[n-]c1NN=Cc1ccc([N+](=O)[O-])cc1	ZINC000003946788	347987648	/nfs/dbraw/zinc/98/76/48/347987648.db2.gz	YFCPDWLWPOCRNU-WUXMJOGZSA-N	-1	3	274.240	0.828	50	30		CCEAHM
CC(C)Oc1ccc(S(=O)(=O)C/C(N)=N/[O-])cc1	ZINC000004290639	347992762	/nfs/dbraw/zinc/99/27/62/347992762.db2.gz	BDEFHQNXGKXVRL-UHFFFAOYSA-N	-1	3	272.326	0.994	50	30		CCEAHM
COC(=O)C[N-]S(=O)(=O)Cc1ccc(C#N)cc1	ZINC000021502460	171306458	/nfs/dbraw/zinc/30/64/58/171306458.db2.gz	DQNSGMZQZYRORM-UHFFFAOYSA-N	-1	3	268.294	0.151	50	30		CCEAHM
Nc1nonc1C(=O)NCC/N=C/c1ccccc1[O-]	ZINC000100340995	349658046	/nfs/dbraw/zinc/65/80/46/349658046.db2.gz	XMJOFEFHNWWUQZ-VGOFMYFVSA-N	-1	3	275.268	0.206	50	30		CCEAHM
CN(C)CC#CC[N-]S(=O)(=O)c1cc(F)cc(F)c1	ZINC000075164388	349025421	/nfs/dbraw/zinc/02/54/21/349025421.db2.gz	BLBALOIPTKKBBG-UHFFFAOYSA-N	-1	3	288.319	0.808	50	30		CCEAHM
C=CCNC(=S)N1NC=C[C@@]1([O-])C(F)(F)F	ZINC000006262023	397371901	/nfs/dbraw/zinc/37/19/01/397371901.db2.gz	CVXBZULZPXSCEY-SSDOTTSWSA-N	-1	3	253.249	0.989	50	30		CCEAHM
O=C(NC(=S)/N=C1/[N-]C(=O)CS1)c1ccccc1	ZINC000006227507	170183899	/nfs/dbraw/zinc/18/38/99/170183899.db2.gz	GTOWJDWFMVICEI-UHFFFAOYSA-N	-1	3	279.346	0.920	50	30		CCEAHM
O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc(O)cc1[O-]	ZINC000009168168	170365279	/nfs/dbraw/zinc/36/52/79/170365279.db2.gz	GMERWZOSRNGTBE-LZYBPNLTSA-N	-1	3	297.270	0.983	50	30		CCEAHM
O=C(NCCCN1CCOCC1)c1ccc(/C=N/[O-])nc1	ZINC000019720116	260114579	/nfs/dbraw/zinc/11/45/79/260114579.db2.gz	XMUMECUSHCYLKI-GZTJUZNOSA-N	-1	3	292.339	0.342	50	30		CCEAHM
CC[C@H](C#N)[N-]S(=O)(=O)c1n[nH]c2ncccc21	ZINC000952884174	841589213	/nfs/dbraw/zinc/58/92/13/841589213.db2.gz	VGCYECWQDJIFCV-SSDOTTSWSA-N	-1	3	265.298	0.538	50	30		CCEAHM
Nc1nnnn1N=Cc1cc(Br)ccc1[O-]	ZINC000250851793	352508499	/nfs/dbraw/zinc/50/84/99/352508499.db2.gz	CUKBDCWDTXVBGW-UHFFFAOYSA-N	-1	3	283.089	0.606	50	30		CCEAHM
O=C1[N-]C(=O)C(=NNc2ccc(OC(F)F)cc2)C(=O)N1	ZINC000006414964	170199369	/nfs/dbraw/zinc/19/93/69/170199369.db2.gz	RYZIKMIRPJPIOF-UHFFFAOYSA-N	-1	3	298.205	0.422	50	30		CCEAHM
C=CCN1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000426515536	812840349	/nfs/dbraw/zinc/84/03/49/812840349.db2.gz	NJEIRNGATUKJST-RYUDHWBXSA-N	-1	3	292.339	0.172	50	30		CCEAHM
N/C(CS(=O)(=O)c1ccc(Br)cc1)=N\[O-]	ZINC000004290650	347992142	/nfs/dbraw/zinc/99/21/42/347992142.db2.gz	KTQWXNJMOWWYAO-UHFFFAOYSA-N	-1	3	293.142	0.969	50	30		CCEAHM
CN(CCC#N)C(=O)COC(=O)c1ccc([O-])cc1	ZINC000003294636	522669839	/nfs/dbraw/zinc/66/98/39/522669839.db2.gz	BVBMHMVRPLLSFH-UHFFFAOYSA-N	-1	3	262.265	0.921	50	30		CCEAHM
C=CCc1c(C)nc(N)nc1NCc1c[nH]c(=O)[n-]c1=O	ZINC000095384965	349606031	/nfs/dbraw/zinc/60/60/31/349606031.db2.gz	JBMIIAXZDABLSG-UHFFFAOYSA-N	-1	3	288.311	0.084	50	30		CCEAHM
COc1ccccc1C=NNc1[n-]c(=O)nnc1C	ZINC000003946838	347988519	/nfs/dbraw/zinc/98/85/19/347988519.db2.gz	XCFBSQDTUQVKJO-NTUHNPAUSA-N	-1	3	259.269	0.928	50	30		CCEAHM
O=S1(=O)CC[C@H](NCCNC(=S)[S-])C1	ZINC000334159527	304813005	/nfs/dbraw/zinc/81/30/05/304813005.db2.gz	QGVUIZHWDDCRMK-LURJTMIESA-P	-1	3	255.410	0.125	50	30		CCEAHM
O=C(CN1C(=O)c2cccc3cccc(c32)C1=O)N[O-]	ZINC000003876676	169918569	/nfs/dbraw/zinc/91/85/69/169918569.db2.gz	NUKUFDXVDLVHJZ-UHFFFAOYSA-N	-1	3	270.244	0.941	50	30		CCEAHM
O=C1[N-]/C(=N\N=C\c2ccco2)S[C@H]1CCO	ZINC000006059034	170172585	/nfs/dbraw/zinc/17/25/85/170172585.db2.gz	WLAJEDWXWUXBGR-KIFNTFBYSA-N	-1	3	253.283	0.584	50	30		CCEAHM
O=c1nncc(NN=Cc2ccc([N+](=O)[O-])cc2)[n-]1	ZINC000003945039	347987042	/nfs/dbraw/zinc/98/70/42/347987042.db2.gz	ZCFWCYQQKSAEAU-VZUCSPMQSA-N	-1	3	260.213	0.519	50	30		CCEAHM
N#Cc1cccc(C(=O)N2CC[C@H](n3c([O-])coc3=O)C2)c1	ZINC000225699216	352011648	/nfs/dbraw/zinc/01/16/48/352011648.db2.gz	GOEXDCDTBWBWKO-LBPRGKRZSA-N	-1	3	299.286	0.752	50	30		CCEAHM
CCN(CC)c1ccc(C=Nn2nnnc2N)c([O-])c1	ZINC000252642259	352522044	/nfs/dbraw/zinc/52/20/44/352522044.db2.gz	ZKIHTCZCKHEBBF-UHFFFAOYSA-N	-1	3	275.316	0.689	50	30		CCEAHM
C=CCn1c(=O)[nH]c([O-])c([C@H]2NCCc3ccccc32)c1=O	ZINC000020149648	388794929	/nfs/dbraw/zinc/79/49/29/388794929.db2.gz	NBVNTPHXUJXIDP-ZDUSSCGKSA-N	-1	3	299.330	0.663	50	30		CCEAHM
C=CCn1c([O-])c([C@H]2NCCc3ccccc32)c(=O)[nH]c1=O	ZINC000020149648	388794932	/nfs/dbraw/zinc/79/49/32/388794932.db2.gz	NBVNTPHXUJXIDP-ZDUSSCGKSA-N	-1	3	299.330	0.663	50	30		CCEAHM
Nn1cnnc1N=NCc1cc(Br)ccc1[O-]	ZINC000004991825	170051194	/nfs/dbraw/zinc/05/11/94/170051194.db2.gz	RTLPGVUAZOEDDO-UUILKARUSA-N	-1	3	297.116	0.906	50	30		CCEAHM
N#CCCNS(=O)(=O)C=C([O-])c1ccccc1	ZINC000725375676	850232594	/nfs/dbraw/zinc/23/25/94/850232594.db2.gz	LVYBIBNOSWRCRC-UHFFFAOYSA-N	-1	3	252.295	0.702	50	30		CCEAHM
C=CCNC(=O)NC(=O)COC(=O)c1ccc([O-])cc1O	ZINC000003341404	347980707	/nfs/dbraw/zinc/98/07/07/347980707.db2.gz	SZFKMANYMQFUTK-UHFFFAOYSA-N	-1	3	294.263	0.266	50	30		CCEAHM
[O-]c1cc(O)ccc1/C=N/C12CN3CN(CN(C3)C1)C2	ZINC000019321730	348059976	/nfs/dbraw/zinc/05/99/76/348059976.db2.gz	PSMFIVCYJAYQII-SYZQJQIISA-N	-1	3	274.324	0.075	50	30		CCEAHM
COc1cccc(C=NNc2[n-]c(=O)nnc2C)c1	ZINC000004368066	388759322	/nfs/dbraw/zinc/75/93/22/388759322.db2.gz	TZDQGWCQSRKMCB-NTUHNPAUSA-N	-1	3	259.269	0.928	50	30		CCEAHM
CC(C)c1cc([N-]C(=O)Cn2cnc(C#N)n2)on1	ZINC000014143747	528047803	/nfs/dbraw/zinc/04/78/03/528047803.db2.gz	QIKHAVDZUQHDIX-UHFFFAOYSA-N	-1	3	260.257	0.900	50	30		CCEAHM
O=C(COc1ccc(/C=N/[O-])cc1)N1CCOCC1	ZINC000004845688	170029692	/nfs/dbraw/zinc/02/96/92/170029692.db2.gz	PNCFOFMAGNXENO-NTEUORMPSA-N	-1	3	264.281	0.732	50	30		CCEAHM
C#CCN1CCN(C(=O)c2c[n-]c3ccccc3c2=O)CC1	ZINC000095959020	185043829	/nfs/dbraw/zinc/04/38/29/185043829.db2.gz	UNBYDTAUUZNTQC-UHFFFAOYSA-N	-1	3	295.342	0.919	50	30		CCEAHM
O=c1cc(C=NNC(=S)Nc2ccccc2)[nH]c(=O)[n-]1	ZINC000000137968	347939613	/nfs/dbraw/zinc/93/96/13/347939613.db2.gz	WRBWQSRUBXEAAW-NTUHNPAUSA-N	-1	3	289.320	0.796	50	30		CCEAHM
O=c1nncc(NN=Cc2cccc([N+](=O)[O-])c2)[n-]1	ZINC000003945072	347987560	/nfs/dbraw/zinc/98/75/60/347987560.db2.gz	WJBMVRSCTAXOLE-VZUCSPMQSA-N	-1	3	260.213	0.519	50	30		CCEAHM
CCS(=O)(=O)[N-]/N=C1/c2ccccc2NC1=O	ZINC000006596169	170217801	/nfs/dbraw/zinc/21/78/01/170217801.db2.gz	WGZMCHCDMHMJOV-UHFFFAOYSA-N	-1	3	253.283	0.282	50	30		CCEAHM
C=CCC(O)(CC=C)CNC(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000820449631	821445405	/nfs/dbraw/zinc/44/54/05/821445405.db2.gz	NBLSIQJXOWQZGQ-UHFFFAOYSA-N	-1	3	279.296	0.501	50	30		CCEAHM
COc1ccc(C=NNc2[n-]c(=O)nnc2C)cc1OC	ZINC000013638548	348028402	/nfs/dbraw/zinc/02/84/02/348028402.db2.gz	RDUHDVYPHAQPMC-VGOFMYFVSA-N	-1	3	289.295	0.937	50	30		CCEAHM
CC(C)n1ccc(C(=O)N[C@H]2CCCN([O-])C2=O)n1	ZINC000408517518	389373131	/nfs/dbraw/zinc/37/31/31/389373131.db2.gz	KBJLNOAKAGVNDS-JTQLQIEISA-N	-1	3	266.301	0.574	50	30		CCEAHM
CC1(C)CNC(=O)[C@@H]1[N-]S(=O)(=O)c1ccsc1C#N	ZINC000585094192	390356969	/nfs/dbraw/zinc/35/69/69/390356969.db2.gz	OAJICMPPBFYIGE-VIFPVBQESA-N	-1	3	299.377	0.423	50	30		CCEAHM
COc1ccc(OC)c(C=NNc2cnnc(=O)[n-]2)c1	ZINC000009691978	170384481	/nfs/dbraw/zinc/38/44/81/170384481.db2.gz	PLQPICUBWPAXCA-AWNIVKPZSA-N	-1	3	275.268	0.628	50	30		CCEAHM
O=C(N[O-])[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	ZINC000012560949	170497682	/nfs/dbraw/zinc/49/76/82/170497682.db2.gz	FVSBWSJYMZBCFJ-QMMMGPOBSA-N	-1	3	278.264	0.316	50	30		CCEAHM
C[C@@H](C#N)CN(C)Cc1nc2c(cnn2C)c(=O)[n-]1	ZINC000049001365	411666195	/nfs/dbraw/zinc/66/61/95/411666195.db2.gz	SMOWDKBEHIQIAC-QMMMGPOBSA-N	-1	3	260.301	0.248	50	30		CCEAHM
O=C1[N-]/C(=N\N=C/c2ccco2)S[C@H]1CCO	ZINC000035264313	172092219	/nfs/dbraw/zinc/09/22/19/172092219.db2.gz	WLAJEDWXWUXBGR-OITNDJBGSA-N	-1	3	253.283	0.584	50	30		CCEAHM
C=C(C)Cn1c2c([nH]c1=S)n(C)c(=O)[n-]c2=O	ZINC000100565481	349658761	/nfs/dbraw/zinc/65/87/61/349658761.db2.gz	DZKYZRQISKBGDM-UHFFFAOYSA-N	-1	3	252.299	0.288	50	30		CCEAHM
C[C@@H](O)CCn1ccc2[n-]c(=O)c(C#N)cc2c1=O	ZINC000067772772	348785275	/nfs/dbraw/zinc/78/52/75/348785275.db2.gz	HYJAANJJENWQOD-MRVPVSSYSA-N	-1	3	259.265	0.332	50	30		CCEAHM
CC(=O)O[C@H]1[C@H]([S-])OC[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000003985307	278222361	/nfs/dbraw/zinc/22/23/61/278222361.db2.gz	XACUQSZBPMZEPE-MMWGEVLESA-N	-1	3	292.309	0.068	50	30	biogenic	CCEAHM
CCOC(=O)C(C#N)=N[N-]c1ccc(S(N)(=O)=O)cc1	ZINC000013940688	348031636	/nfs/dbraw/zinc/03/16/36/348031636.db2.gz	CHMVORRSKMKEBR-GDNBJRDFSA-N	-1	3	296.308	0.189	50	30		CCEAHM
CC(C)n1ccc(C(=O)N[C@@H]2CCCN([O-])C2=O)n1	ZINC000408517519	389372868	/nfs/dbraw/zinc/37/28/68/389372868.db2.gz	KBJLNOAKAGVNDS-SNVBAGLBSA-N	-1	3	266.301	0.574	50	30		CCEAHM
COc1cc(Cl)cc(/C=N/n2nnnc2N)c1[O-]	ZINC000005512355	170106460	/nfs/dbraw/zinc/10/64/60/170106460.db2.gz	OBNGRPJVNWBESS-UUILKARUSA-N	-1	3	268.664	0.505	50	30		CCEAHM
N#Cc1ncn(Cc2nc(=O)c3c4c(sc3[n-]2)CCC4)n1	ZINC000021914267	171336830	/nfs/dbraw/zinc/33/68/30/171336830.db2.gz	ASZZIOVKOYZEMZ-UHFFFAOYSA-N	-1	3	298.331	0.985	50	30		CCEAHM
C#CCNC(=O)N1CCN(C(=O)c2cccc([O-])c2)CC1	ZINC000078394302	177337277	/nfs/dbraw/zinc/33/72/77/177337277.db2.gz	OHIDJNYDVFJWBD-UHFFFAOYSA-N	-1	3	287.319	0.493	50	30		CCEAHM
C#C[C@H](CO)[N-]S(=O)(=O)c1sccc1OC	ZINC000585114560	812631796	/nfs/dbraw/zinc/63/17/96/812631796.db2.gz	JRWINQRIQJVLFV-SSDOTTSWSA-N	-1	3	261.324	0.029	50	30		CCEAHM
CC(=O)C(=N[N-]c1ccccc1[N+](=O)[O-])C(N)=O	ZINC000252462899	352514868	/nfs/dbraw/zinc/51/48/68/352514868.db2.gz	XESJZVSUWXLEPX-UHFFFAOYSA-N	-1	3	250.214	0.437	50	30		CCEAHM
CON(C)C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000032739267	348138425	/nfs/dbraw/zinc/13/84/25/348138425.db2.gz	JHYDVKHTWNODCM-UHFFFAOYSA-N	-1	3	263.297	0.816	50	30		CCEAHM
N#Cc1ccc(S(=O)(=O)[N-][C@@H]2CCNC2=O)c(Cl)c1	ZINC000534644810	328330300	/nfs/dbraw/zinc/33/03/00/328330300.db2.gz	UYZJQQPAJKJBCX-SECBINFHSA-N	-1	3	299.739	0.378	50	30		CCEAHM
Cc1ccc(C#N)c(SCc2cc(=O)[n-]c(=O)[nH]2)n1	ZINC000001476193	347956522	/nfs/dbraw/zinc/95/65/22/347956522.db2.gz	FNISRGQDLWIRJU-UHFFFAOYSA-N	-1	3	274.305	0.931	50	30		CCEAHM
C[C@H](O)CCn1ccc2[n-]c(=O)c(C#N)cc2c1=O	ZINC000067772770	348785183	/nfs/dbraw/zinc/78/51/83/348785183.db2.gz	HYJAANJJENWQOD-QMMMGPOBSA-N	-1	3	259.265	0.332	50	30		CCEAHM
Cc1nnc(=O)[n-]c1NN=Cc1ccc([N+](=O)[O-])o1	ZINC000004369999	388759037	/nfs/dbraw/zinc/75/90/37/388759037.db2.gz	VGARCXWJSQBJIW-ONNFQVAWSA-N	-1	3	264.201	0.421	50	30		CCEAHM
C[C@@H]1C[C@H](C)CN(CCn2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000069161914	297358054	/nfs/dbraw/zinc/35/80/54/297358054.db2.gz	NYKYYWRDFYZTPI-PHIMTYICSA-N	-1	3	276.340	0.798	50	30		CCEAHM
Cn1c(=O)cc(/N=C/c2ccccc2[O-])n(C)c1=O	ZINC000263616375	567940035	/nfs/dbraw/zinc/94/00/35/567940035.db2.gz	IITJUPZJQGLQOV-RIYZIHGNSA-N	-1	3	259.265	0.540	50	30		CCEAHM
C#CCN(Cc1ccco1)Cc1nc2c(cnn2C)c(=O)[n-]1	ZINC000065410841	348714566	/nfs/dbraw/zinc/71/45/66/348714566.db2.gz	STZJHXUXRRBDMD-UHFFFAOYSA-N	-1	3	297.318	0.885	50	30		CCEAHM
Nc1nnnn1/N=C/c1c([O-])ccc2ccccc21	ZINC000000028010	347936443	/nfs/dbraw/zinc/93/64/43/347936443.db2.gz	HNZLQSRBTBNCAO-VGOFMYFVSA-N	-1	3	254.253	0.996	50	30		CCEAHM
C#CCNC(=O)CNC(=O)c1c[n-]c2ccccc2c1=O	ZINC000032928335	348141859	/nfs/dbraw/zinc/14/18/59/348141859.db2.gz	BYGVAFGAMYACHZ-UHFFFAOYSA-N	-1	3	283.287	0.007	50	30		CCEAHM
COc1ccc(C=NNc2[n-]c(=O)nnc2C)cc1	ZINC000252598409	352520250	/nfs/dbraw/zinc/52/02/50/352520250.db2.gz	CZYOXWRTRLVTMX-UHFFFAOYSA-N	-1	3	259.269	0.928	50	30		CCEAHM
C=CCn1c(=O)[nH]c([O-])c([C@@H]2NCCc3ccccc32)c1=O	ZINC000020149647	388794382	/nfs/dbraw/zinc/79/43/82/388794382.db2.gz	NBVNTPHXUJXIDP-CYBMUJFWSA-N	-1	3	299.330	0.663	50	30		CCEAHM
C=CCn1c([O-])c([C@@H]2NCCc3ccccc32)c(=O)[nH]c1=O	ZINC000020149647	388794385	/nfs/dbraw/zinc/79/43/85/388794385.db2.gz	NBVNTPHXUJXIDP-CYBMUJFWSA-N	-1	3	299.330	0.663	50	30		CCEAHM
COc1cccc(C=NNc2[n-]c(=O)nnc2C)c1OC	ZINC000003946842	347988190	/nfs/dbraw/zinc/98/81/90/347988190.db2.gz	PHRCCGABMWRNQN-VGOFMYFVSA-N	-1	3	289.295	0.937	50	30		CCEAHM
CC(=O)C(=N[N-]c1ccccc1[N+](=O)[O-])C(N)=O	ZINC000004394100	347994052	/nfs/dbraw/zinc/99/40/52/347994052.db2.gz	XESJZVSUWXLEPX-LCYFTJDESA-N	-1	3	250.214	0.437	50	30		CCEAHM
CC1(Cn2cc(C(=O)[N-]c3nncs3)nn2)COC1	ZINC000329782198	389200161	/nfs/dbraw/zinc/20/01/61/389200161.db2.gz	NUICMWZKNYYATB-UHFFFAOYSA-N	-1	3	280.313	0.802	50	30		CCEAHM
C=CCn1c(=O)[n-]nc1SCC(=O)NCc1ccco1	ZINC000096469783	519151721	/nfs/dbraw/zinc/15/17/21/519151721.db2.gz	PWGUYWUOKPKMSJ-UHFFFAOYSA-N	-1	3	294.336	0.759	50	30		CCEAHM
O=C(/C=C1/NC(=N\[O-])/C(=N/O)NC1=O)c1ccccc1	ZINC000100670213	349658649	/nfs/dbraw/zinc/65/86/49/349658649.db2.gz	PZHFBSPHZUFEJA-SOFGYWHQSA-N	-1	3	274.236	0.048	50	30		CCEAHM
COC(=O)[C@@]1([C@]([O-])(c2nccn2C)C(F)(F)F)CO1	ZINC000012558712	388785675	/nfs/dbraw/zinc/78/56/75/388785675.db2.gz	KZBPPUITNZQFAD-RKDXNWHRSA-N	-1	3	280.202	0.112	50	30		CCEAHM
Cc1cccc(NC(=O)N[C@H]2CCCN([O-])C2=O)n1	ZINC000583651698	390303776	/nfs/dbraw/zinc/30/37/76/390303776.db2.gz	QNWKOUGOQAUWLJ-VIFPVBQESA-N	-1	3	264.285	0.892	50	30		CCEAHM
CCCN(CCC)c1nc(N)nc(/C(N)=N\[O-])n1	ZINC000004753990	170011963	/nfs/dbraw/zinc/01/19/63/170011963.db2.gz	LGTAOEMYXOBFPP-UHFFFAOYSA-N	-1	3	253.310	0.175	50	30		CCEAHM
O=C1CS/C(=N/S(=O)(=O)Cc2ccccc2)[N-]1	ZINC000016667141	650824401	/nfs/dbraw/zinc/82/44/01/650824401.db2.gz	ZROINXFVPACLST-UHFFFAOYSA-N	-1	3	270.335	0.735	50	30		CCEAHM
CC[C@@H](C#N)[N-]S(=O)(=O)c1n[nH]c2ncccc21	ZINC000952884175	841589228	/nfs/dbraw/zinc/58/92/28/841589228.db2.gz	VGCYECWQDJIFCV-ZETCQYMHSA-N	-1	3	265.298	0.538	50	30		CCEAHM
COC(=O)C=C(NN=c1nc(C)cc(C)[n-]1)C(=O)OC	ZINC000016975585	290876115	/nfs/dbraw/zinc/87/61/15/290876115.db2.gz	AGCSKRGLLDVCEL-DHDCSXOGSA-N	-1	3	280.284	0.597	50	30		CCEAHM
N#C[C@@]12C[C@@](O)([N-]C1=O)[C@@H]1CCCC[C@H]1C2(C#N)C#N	ZINC000230220433	352107681	/nfs/dbraw/zinc/10/76/81/352107681.db2.gz	SIQXNDZRPVEWMS-KLTVKPSUSA-N	-1	3	270.292	0.558	50	30		CCEAHM
COc1ccc(C=NNc2[n-]c(=O)nnc2C)cc1O	ZINC000003947325	347988484	/nfs/dbraw/zinc/98/84/84/347988484.db2.gz	IJRAPYFPEJXJOW-AWNIVKPZSA-N	-1	3	275.268	0.634	50	30		CCEAHM
O=C(N[O-])[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	ZINC000012560951	348019841	/nfs/dbraw/zinc/01/98/41/348019841.db2.gz	FVSBWSJYMZBCFJ-MRVPVSSYSA-N	-1	3	278.264	0.316	50	30		CCEAHM
Nc1nonc1-n1nnc(C(=O)N[O-])c1-c1ccccc1	ZINC000000039047	283703090	/nfs/dbraw/zinc/70/30/90/283703090.db2.gz	JXJPQMNOQHXNQT-UHFFFAOYSA-N	-1	3	287.239	0.019	50	30		CCEAHM
O=C1[N-]/C(=N\N=C\c2ccco2)S[C@@H]1CCO	ZINC000008379365	170334213	/nfs/dbraw/zinc/33/42/13/170334213.db2.gz	WLAJEDWXWUXBGR-JMUHATKESA-N	-1	3	253.283	0.584	50	30		CCEAHM
COc1ccc(CO/N=C/c2c(C)[nH]c(=O)[n-]c2=O)cc1	ZINC000002979330	347976123	/nfs/dbraw/zinc/97/61/23/347976123.db2.gz	AACUVVMEFJMWSX-VIZOYTHASA-N	-1	3	289.291	0.931	50	30		CCEAHM
CN1CCN(N=Cc2ccc(O)c([O-])c2O)CC1	ZINC000254530090	352538298	/nfs/dbraw/zinc/53/82/98/352538298.db2.gz	CBSCXPMMSNYBRO-UHFFFAOYSA-N	-1	3	251.286	0.385	50	30		CCEAHM
C#C[C@](C)(CC)NC(=O)c1ccc(S(=O)(=O)[N-]C)nc1	ZINC000491621902	332247166	/nfs/dbraw/zinc/24/71/66/332247166.db2.gz	ORVBMPWSBHOCHK-CYBMUJFWSA-N	-1	3	295.364	0.521	50	30		CCEAHM
C=C(C(=O)OC)[C@@]([O-])(c1ncnn1C)C(F)(F)F	ZINC000012899199	348023375	/nfs/dbraw/zinc/02/33/75/348023375.db2.gz	WAGPROFFMREAFN-MRVPVSSYSA-N	-1	3	265.191	0.294	50	30		CCEAHM
COc1cccc(NN=C2C(=O)N(C)N=C2[N-]C(C)=O)c1	ZINC000005829674	170144928	/nfs/dbraw/zinc/14/49/28/170144928.db2.gz	XDNXODZGICWJMZ-WJDWOHSUSA-N	-1	3	289.295	0.385	50	30		CCEAHM
CCN1CCN(C2=NC3(CCCC3)C(C#N)=C([O-])N2)CC1	ZINC000006512531	170208418	/nfs/dbraw/zinc/20/84/18/170208418.db2.gz	NSZQBBQFNIRWHT-GFCCVEGCSA-N	-1	3	289.383	0.562	50	30		CCEAHM
C=CCn1ncc(CN2CCN(CCC(=O)[O-])CC2)c1C	ZINC000534672989	328348524	/nfs/dbraw/zinc/34/85/24/328348524.db2.gz	XKQBZZKCFQVBTA-UHFFFAOYSA-N	-1	3	292.383	0.970	50	30		CCEAHM
COc1ccc([N+](=O)[O-])cc1[N-]N=C(C#N)C(N)=O	ZINC000096610928	185108074	/nfs/dbraw/zinc/10/80/74/185108074.db2.gz	ORGZYWAAMFJDHN-RIYZIHGNSA-N	-1	3	263.213	0.380	50	30		CCEAHM
CCOC([O-])=NC(=O)C(=CNN1CCCCC1)C(C)=O	ZINC000100219593	349655911	/nfs/dbraw/zinc/65/59/11/349655911.db2.gz	LHYJXAQGCSRBGA-LUAWRHEFSA-N	-1	3	283.328	0.723	50	30		CCEAHM
CCOC(=O)[N-]C(=O)C(=CNN1CCCCC1)C(C)=O	ZINC000100219593	349655914	/nfs/dbraw/zinc/65/59/14/349655914.db2.gz	LHYJXAQGCSRBGA-LUAWRHEFSA-N	-1	3	283.328	0.723	50	30		CCEAHM
COC(=O)[C@@]1([C@@]([O-])(c2nccn2C)C(F)(F)F)CO1	ZINC000012558708	348019787	/nfs/dbraw/zinc/01/97/87/348019787.db2.gz	KZBPPUITNZQFAD-BDAKNGLRSA-N	-1	3	280.202	0.112	50	30		CCEAHM
C=CCNS(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1	ZINC000016577183	348048124	/nfs/dbraw/zinc/04/81/24/348048124.db2.gz	NEVKIHXTWLUCEF-UHFFFAOYSA-N	-1	3	290.366	0.522	50	30		CCEAHM
C#CC[N-]S(=O)(=O)c1cc(OC)c(OC)cc1F	ZINC000027955605	348103249	/nfs/dbraw/zinc/10/32/49/348103249.db2.gz	JPVAESCNQKVLJZ-UHFFFAOYSA-N	-1	3	273.285	0.754	50	30		CCEAHM
C=CCNC(=O)CN1CCC[C@@H](CCC(=O)[O-])C1	ZINC000043585545	948890117	/nfs/dbraw/zinc/89/01/17/948890117.db2.gz	MXSKABLGHLARPS-NSHDSACASA-N	-1	3	254.330	0.865	50	30		CCEAHM
COc1ccc(/C(C)=N\[N-]S(C)(=O)=O)c(OC)c1	ZINC000000356143	347945248	/nfs/dbraw/zinc/94/52/48/347945248.db2.gz	UIYZVJGCLJKFNG-WQLSENKSSA-N	-1	3	272.326	0.977	50	30		CCEAHM
COCCNC(=S)NN=Cc1cccc(O)c1[O-]	ZINC000254850717	352538704	/nfs/dbraw/zinc/53/87/04/352538704.db2.gz	BZPOTQBIHICYKA-UHFFFAOYSA-N	-1	3	269.326	0.542	50	30		CCEAHM
C[C@H](CN(C)c1nccc(C#N)c1[N+](=O)[O-])c1nnn[n-]1	ZINC000129836599	389193481	/nfs/dbraw/zinc/19/34/81/389193481.db2.gz	DBDYTOUIIGSPGQ-SSDOTTSWSA-N	-1	3	288.271	0.614	50	30		CCEAHM
C[C@H](CN(C)c1nccc(C#N)c1[N+](=O)[O-])c1nn[n-]n1	ZINC000129836599	389193482	/nfs/dbraw/zinc/19/34/82/389193482.db2.gz	DBDYTOUIIGSPGQ-SSDOTTSWSA-N	-1	3	288.271	0.614	50	30		CCEAHM
N#Cc1cccnc1N1CCC(NC(=O)c2c[n-]nn2)CC1	ZINC000534635581	328333580	/nfs/dbraw/zinc/33/35/80/328333580.db2.gz	IRRYFNNTIORXQM-UHFFFAOYSA-N	-1	3	297.322	0.470	50	30		CCEAHM
N#Cc1cccnc1N1CCC(NC(=O)c2cnn[n-]2)CC1	ZINC000534635581	328333581	/nfs/dbraw/zinc/33/35/81/328333581.db2.gz	IRRYFNNTIORXQM-UHFFFAOYSA-N	-1	3	297.322	0.470	50	30		CCEAHM
N#Cc1cccnc1N1CCC(NC(=O)c2cn[n-]n2)CC1	ZINC000534635581	328333582	/nfs/dbraw/zinc/33/35/82/328333582.db2.gz	IRRYFNNTIORXQM-UHFFFAOYSA-N	-1	3	297.322	0.470	50	30		CCEAHM
C=CCc1cc(OC)c([O-])c(C(=O)NCCO)c1	ZINC000001842915	347962812	/nfs/dbraw/zinc/96/28/12/347962812.db2.gz	UMJHTFHIQDEGKB-UHFFFAOYSA-N	-1	3	251.282	0.851	50	30	in-man	CCEAHM
CC[C@@H](Cn1ccc2[n-]c(=O)c(C#N)cc2c1=O)OC	ZINC000067741528	348783195	/nfs/dbraw/zinc/78/31/95/348783195.db2.gz	NZNSWDZXRWGOMG-JTQLQIEISA-N	-1	3	273.292	0.986	50	30		CCEAHM
N=C(NN=Cc1cc(Cl)ccc1[O-])c1nonc1N	ZINC000008658973	170344123	/nfs/dbraw/zinc/34/41/23/170344123.db2.gz	MLWKVHXKTLHYCA-LNKIKWGQSA-N	-1	3	280.675	0.750	50	30		CCEAHM
CC(C)[C@@H](C(=O)N[O-])N1C(=O)c2ccccc2C1=O	ZINC000001430524	279791207	/nfs/dbraw/zinc/79/12/07/279791207.db2.gz	RULYDAQBTSTBFA-JTQLQIEISA-N	-1	3	262.265	0.813	50	30		CCEAHM
COc1ccc(OC)c(C=NNc2[n-]c(=O)nnc2C)c1	ZINC000003946845	347988547	/nfs/dbraw/zinc/98/85/47/347988547.db2.gz	KRDPJLVIBQRLJJ-VGOFMYFVSA-N	-1	3	289.295	0.937	50	30		CCEAHM
COC(=O)[C@]1([C@]([O-])(c2nccn2C)C(F)(F)F)CO1	ZINC000012558714	388785684	/nfs/dbraw/zinc/78/56/84/388785684.db2.gz	KZBPPUITNZQFAD-DTWKUNHWSA-N	-1	3	280.202	0.112	50	30		CCEAHM
[O-]c1ccccc1/C=N/C12CN3CN(CN(C3)C1)C2	ZINC000019323741	304845981	/nfs/dbraw/zinc/84/59/81/304845981.db2.gz	GSKPPUWLXNDAMH-PJQLUOCWSA-N	-1	3	258.325	0.369	50	30		CCEAHM
N=C(N)NN=Cc1ccc([O-])c(Br)c1	ZINC000083302429	178380304	/nfs/dbraw/zinc/38/03/04/178380304.db2.gz	QZIJFEZMYWBIIS-QCDXTXTGSA-N	-1	3	257.091	0.972	50	30		CCEAHM
CCCN(CCC)c1nc(OC)nc(/C(N)=N\[O-])n1	ZINC000004687067	348000355	/nfs/dbraw/zinc/00/03/55/348000355.db2.gz	CASXBFLNBLDFJJ-UHFFFAOYSA-N	-1	3	268.321	0.601	50	30		CCEAHM
Cc1ccc2occ(C=NN3CC(=O)[N-]C3=O)c(=O)c2c1	ZINC000254747259	352539132	/nfs/dbraw/zinc/53/91/32/352539132.db2.gz	YHMJMFFJWQMSKH-UHFFFAOYSA-N	-1	3	285.259	0.987	50	30		CCEAHM
COC(=O)C[N-]S(=O)(=O)c1cc(Cl)ccc1C#N	ZINC000030332450	264274935	/nfs/dbraw/zinc/27/49/35/264274935.db2.gz	XBXNCPPUAXVTMT-UHFFFAOYSA-N	-1	3	288.712	0.663	50	30		CCEAHM
C[C@H](C#N)C[N-]S(=O)(=O)c1cccc2nonc21	ZINC000089901350	349411366	/nfs/dbraw/zinc/41/13/66/349411366.db2.gz	CDVXEHWDJRNRIC-SSDOTTSWSA-N	-1	3	266.282	0.661	50	30		CCEAHM
C[C@@H](C#N)C[N-]S(=O)(=O)c1cccc2nonc21	ZINC000089901351	349411915	/nfs/dbraw/zinc/41/19/15/349411915.db2.gz	CDVXEHWDJRNRIC-ZETCQYMHSA-N	-1	3	266.282	0.661	50	30		CCEAHM
C=CCSc1nc2c(cnn2CCO)c(=O)[n-]1	ZINC000007417761	170284198	/nfs/dbraw/zinc/28/41/98/170284198.db2.gz	SVKHKXYFAIAPLY-UHFFFAOYSA-N	-1	3	252.299	0.390	50	30		CCEAHM
CCCS(=O)(=O)C(C)=C([O-])NC1=NCCS1	ZINC000055126898	520543726	/nfs/dbraw/zinc/54/37/26/520543726.db2.gz	FAQPUKQCJCCTBJ-SSDOTTSWSA-N	-1	3	264.372	0.419	50	30		CCEAHM
COc1ccc(C=NN2CC(=O)[N-]C2=O)c(OC)c1	ZINC000254797178	352539129	/nfs/dbraw/zinc/53/91/29/352539129.db2.gz	BUTKEMYAUMJXKC-UHFFFAOYSA-N	-1	3	263.253	0.590	50	30		CCEAHM
N#C[C@@]12C[C@@](O)([N-]C1=O)[C@H]1CCCC[C@H]1C2(C#N)C#N	ZINC000252628130	352521194	/nfs/dbraw/zinc/52/11/94/352521194.db2.gz	SIQXNDZRPVEWMS-IHOMSZDFSA-N	-1	3	270.292	0.558	50	30		CCEAHM
COc1cc([N+](=O)[O-])cc(CN=NC(N)=S)c1[O-]	ZINC000036046583	388839109	/nfs/dbraw/zinc/83/91/09/388839109.db2.gz	QZRBVIYABAAKHQ-WCIBSUBMSA-N	-1	3	270.270	0.887	50	30		CCEAHM
C[C@@H](CN(C)c1nccc(C#N)c1[N+](=O)[O-])c1nnn[n-]1	ZINC000129836364	389193902	/nfs/dbraw/zinc/19/39/02/389193902.db2.gz	DBDYTOUIIGSPGQ-ZETCQYMHSA-N	-1	3	288.271	0.614	50	30		CCEAHM
C[C@@H](CN(C)c1nccc(C#N)c1[N+](=O)[O-])c1nn[n-]n1	ZINC000129836364	389193903	/nfs/dbraw/zinc/19/39/03/389193903.db2.gz	DBDYTOUIIGSPGQ-ZETCQYMHSA-N	-1	3	288.271	0.614	50	30		CCEAHM
COc1ccsc1S(=O)(=O)[N-]CC#CCO	ZINC000585114627	390356883	/nfs/dbraw/zinc/35/68/83/390356883.db2.gz	ODQGYJGOUSYACB-UHFFFAOYSA-N	-1	3	261.324	0.031	50	30		CCEAHM
CNC(=O)c1sc2[n-]c(CC#N)nc(=O)c2c1C	ZINC000020282795	171132640	/nfs/dbraw/zinc/13/26/40/171132640.db2.gz	YKQUYIPYUZJPCC-UHFFFAOYSA-N	-1	3	262.294	0.719	50	30		CCEAHM
CCCS(=O)(=O)C(C)=C([O-])NC1=NCCS1	ZINC000055126896	520543435	/nfs/dbraw/zinc/54/34/35/520543435.db2.gz	FAQPUKQCJCCTBJ-ZETCQYMHSA-N	-1	3	264.372	0.419	50	30		CCEAHM
CN1N=C(N)C(=NNc2ccc(Cl)cc2[O-])C1=O	ZINC000016949030	348050922	/nfs/dbraw/zinc/05/09/22/348050922.db2.gz	RBUIOPQLZBOLIY-ZSOIEALJSA-N	-1	3	267.676	0.558	50	30		CCEAHM
N#CC1([N-]S(=O)(=O)c2cn3c(n2)CCCC3)CC1	ZINC000170593366	350846390	/nfs/dbraw/zinc/84/63/90/350846390.db2.gz	IIKBJQRRECVTOZ-UHFFFAOYSA-N	-1	3	266.326	0.554	50	30		CCEAHM
COC(=O)c1ccc(C=NNc2[n-]c(=O)nnc2C)cc1	ZINC000003947140	347988222	/nfs/dbraw/zinc/98/82/22/347988222.db2.gz	GAWCUEFGUPQALA-VGOFMYFVSA-N	-1	3	287.279	0.706	50	30		CCEAHM
CN(C)CC#CC[N-]S(=O)(=O)c1ccccc1F	ZINC000075164375	349025891	/nfs/dbraw/zinc/02/58/91/349025891.db2.gz	TZAUHPUFVOIMIE-UHFFFAOYSA-N	-1	3	270.329	0.669	50	30		CCEAHM
COC(=O)C=C(NN=c1nc(C)cc(C)[n-]1)C(=O)OC	ZINC000004776916	290876033	/nfs/dbraw/zinc/87/60/33/290876033.db2.gz	AGCSKRGLLDVCEL-OQLLNIDSSA-N	-1	3	280.284	0.597	50	30		CCEAHM
COc1ccc(C=NNc2cnnc(=O)[n-]2)cc1[N+](=O)[O-]	ZINC000004370195	388758797	/nfs/dbraw/zinc/75/87/97/388758797.db2.gz	YDZQRUPILLZCPF-LFYBBSHMSA-N	-1	3	290.239	0.528	50	30		CCEAHM
CC1(C)CNC(=O)[C@H]1[N-]S(=O)(=O)c1ccsc1C#N	ZINC000585094191	390356868	/nfs/dbraw/zinc/35/68/68/390356868.db2.gz	OAJICMPPBFYIGE-SECBINFHSA-N	-1	3	299.377	0.423	50	30		CCEAHM
COc1cc(C=NNc2cnnc(=O)[n-]2)cc(OC)c1O	ZINC000009689615	170384247	/nfs/dbraw/zinc/38/42/47/170384247.db2.gz	HPYUURJLEAFVBJ-WLRTZDKTSA-N	-1	3	291.267	0.334	50	30		CCEAHM
C=CCNC(=S)N1NC=C[C@]1([O-])C(F)(F)F	ZINC000006262030	277872435	/nfs/dbraw/zinc/87/24/35/277872435.db2.gz	CVXBZULZPXSCEY-ZETCQYMHSA-N	-1	3	253.249	0.989	50	30		CCEAHM
CC(C)[C@H](C(=O)N[O-])N1C(=O)c2ccccc2C1=O	ZINC000001430525	280176389	/nfs/dbraw/zinc/17/63/89/280176389.db2.gz	RULYDAQBTSTBFA-SNVBAGLBSA-N	-1	3	262.265	0.813	50	30		CCEAHM
C#C[C@@](C)(CC)NC(=O)c1ccc(S(=O)(=O)[N-]C)nc1	ZINC000491621923	332247213	/nfs/dbraw/zinc/24/72/13/332247213.db2.gz	ORVBMPWSBHOCHK-ZDUSSCGKSA-N	-1	3	295.364	0.521	50	30		CCEAHM
C[C@@H](C#N)[N-]S(=O)(=O)c1cccc2nonc21	ZINC000095439263	349610693	/nfs/dbraw/zinc/61/06/93/349610693.db2.gz	ARNRHOVSAHTAPX-LURJTMIESA-N	-1	3	252.255	0.413	50	30		CCEAHM
COc1nc2sccn2c1C=NN1CC(=O)[N-]C1=O	ZINC000254722304	352539049	/nfs/dbraw/zinc/53/90/49/352539049.db2.gz	PWOQNWGHODVLJS-UHFFFAOYSA-N	-1	3	279.281	0.290	50	30		CCEAHM
COc1cc(C=NNC(=N)N)cc(Br)c1[O-]	ZINC000252448324	352514780	/nfs/dbraw/zinc/51/47/80/352514780.db2.gz	VIEFBTAUYQZWRI-UHFFFAOYSA-N	-1	3	287.117	0.980	50	30		CCEAHM
COc1ccc(C(C)=N[N-]S(C)(=O)=O)c(OC)c1	ZINC000252629550	352520805	/nfs/dbraw/zinc/52/08/05/352520805.db2.gz	UIYZVJGCLJKFNG-UHFFFAOYSA-N	-1	3	272.326	0.977	50	30		CCEAHM
N#Cc1ccccc1C(=O)N1CCc2c(nc[n-]c2=O)C1	ZINC000071575435	176202976	/nfs/dbraw/zinc/20/29/76/176202976.db2.gz	CXACRMFDMKYFEH-UHFFFAOYSA-N	-1	3	280.287	0.840	50	30		CCEAHM
Cc1cc(C)c(S(=O)(=O)NCC(=O)N[O-])c(C)c1	ZINC000004006241	544417366	/nfs/dbraw/zinc/41/73/66/544417366.db2.gz	GEXWNQGEEJJKIM-UHFFFAOYSA-N	-1	3	272.326	0.396	50	30		CCEAHM
N#Cc1ccc(S(=O)(=O)[N-][C@H]2CCNC2=O)c(Cl)c1	ZINC000534644828	328330206	/nfs/dbraw/zinc/33/02/06/328330206.db2.gz	UYZJQQPAJKJBCX-VIFPVBQESA-N	-1	3	299.739	0.378	50	30		CCEAHM
CCCCn1c(=O)c2cc(C#N)c(=O)[n-]c2n(C)c1=O	ZINC000004285020	347992717	/nfs/dbraw/zinc/99/27/17/347992717.db2.gz	IICSTEAYUVVKJM-UHFFFAOYSA-N	-1	3	274.280	0.473	50	30		CCEAHM
N#C[C@@]12C[C@@](O)([N-]C1=O)[C@@H]1CCCC[C@@H]1C2(C#N)C#N	ZINC000252628131	352521336	/nfs/dbraw/zinc/52/13/36/352521336.db2.gz	SIQXNDZRPVEWMS-QPPBUOOMSA-N	-1	3	270.292	0.558	50	30		CCEAHM
COc1cc(C=NNc2cnnc(=O)[n-]2)ccc1O	ZINC000009682985	170384231	/nfs/dbraw/zinc/38/42/31/170384231.db2.gz	HYCDHNOAMTVWSW-LFYBBSHMSA-N	-1	3	261.241	0.325	50	30		CCEAHM
Nc1nnnn1/N=C/c1cc(Br)ccc1[O-]	ZINC000000027999	347936814	/nfs/dbraw/zinc/93/68/14/347936814.db2.gz	CUKBDCWDTXVBGW-NYYWCZLTSA-N	-1	3	283.089	0.606	50	30		CCEAHM
O=C(/C=C1\NC(=N/[O-])/C(=N\O)NC1=O)c1ccccc1	ZINC000016037343	348043869	/nfs/dbraw/zinc/04/38/69/348043869.db2.gz	PZHFBSPHZUFEJA-VURMDHGXSA-N	-1	3	274.236	0.048	50	30		CCEAHM
CC1(C)OC(=O)C(N=Nc2ccc([O-])cc2)C(=O)O1	ZINC000008829126	388765366	/nfs/dbraw/zinc/76/53/66/388765366.db2.gz	GZMDXVJHNSPHEP-UHFFFAOYSA-N	-1	3	264.237	0.996	50	30		CCEAHM
COC(=O)c1cc(S(=O)(=O)[N-]CC#N)c(F)cc1C	ZINC000295361054	263176456	/nfs/dbraw/zinc/17/64/56/263176456.db2.gz	RQAFHSSIHUTQRP-UHFFFAOYSA-N	-1	3	286.284	0.723	50	30		CCEAHM
C[C@@H]1C[C@@H](C)CN(CCn2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000069161916	297228100	/nfs/dbraw/zinc/22/81/00/297228100.db2.gz	NYKYYWRDFYZTPI-GHMZBOCLSA-N	-1	3	276.340	0.798	50	30		CCEAHM
COc1ccc(C=Nc2c[nH]c(=O)[n-]c2=O)cc1OC	ZINC000000528228	347949283	/nfs/dbraw/zinc/94/92/83/347949283.db2.gz	KOJPQTZCIHCKSI-MKMNVTDBSA-N	-1	3	275.264	0.831	50	30		CCEAHM
COc1cc(C=NN2CC(=O)[N-]C2=O)ccc1OCC#N	ZINC000254292723	352538273	/nfs/dbraw/zinc/53/82/73/352538273.db2.gz	IMVWLSHJZXPHFP-UHFFFAOYSA-N	-1	3	288.263	0.483	50	30		CCEAHM
O=C1NC(=O)[C@]23CCCc4cccc(c42)/C(=N/[O-])[C@H]13	ZINC000004759961	296359020	/nfs/dbraw/zinc/35/90/20/296359020.db2.gz	FMMFHGYKASMGLR-UFGRBFIRSA-N	-1	3	256.261	0.725	50	30		CCEAHM
O=C1CS/C(=N\N=C\c2ccc3c(c2)OCO3)[N-]1	ZINC000006222108	170183250	/nfs/dbraw/zinc/18/32/50/170183250.db2.gz	HEMGUIVRQYTWGU-UUILKARUSA-N	-1	3	263.278	0.968	50	30		CCEAHM
Cc1nnc(=O)[n-]c1NN=Cc1ccccc1[N+](=O)[O-]	ZINC000003946904	347988108	/nfs/dbraw/zinc/98/81/08/347988108.db2.gz	LDGWVWGXJPVMHL-WUXMJOGZSA-N	-1	3	274.240	0.828	50	30		CCEAHM
C/C(Cn1ncc(N2CCOCC2)c(Cl)c1=O)=N\[O-]	ZINC000012338424	348019437	/nfs/dbraw/zinc/01/94/37/348019437.db2.gz	FHZHAHFTMYLDQR-RIYZIHGNSA-N	-1	3	286.719	0.583	50	30		CCEAHM
CCOC(=O)C(C#N)=N[N-]c1ccc(C(N)=O)cc1	ZINC000015930864	348043430	/nfs/dbraw/zinc/04/34/30/348043430.db2.gz	AGJJTJWXLQOFCJ-YBEGLDIGSA-N	-1	3	260.253	0.640	50	30		CCEAHM
N#Cc1cccc(C(=O)N2CC[C@@H](n3c([O-])coc3=O)C2)c1	ZINC000225699241	352011141	/nfs/dbraw/zinc/01/11/41/352011141.db2.gz	GOEXDCDTBWBWKO-GFCCVEGCSA-N	-1	3	299.286	0.752	50	30		CCEAHM
CN1CCN(C2=NC3(CCCC3)C(C#N)=C([O-])N2)CC1	ZINC000002203761	388756302	/nfs/dbraw/zinc/75/63/02/388756302.db2.gz	HXYSUJMRGBQCGG-LLVKDONJSA-N	-1	3	275.356	0.172	50	30		CCEAHM
O=C(COc1ccc(C=N[O-])cc1)N1CCOCC1	ZINC000244774051	352313551	/nfs/dbraw/zinc/31/35/51/352313551.db2.gz	PNCFOFMAGNXENO-UHFFFAOYSA-N	-1	3	264.281	0.732	50	30		CCEAHM
C=CCN1CCC[C@H]1C(=O)NCCc1nc(N)cc(=O)[n-]1	ZINC000584889045	359229375	/nfs/dbraw/zinc/22/93/75/359229375.db2.gz	SYPFGPMINBMJGU-JTQLQIEISA-N	-1	3	291.355	0.074	50	30		CCEAHM
Cc1ccc([C@@H]2Cn3nnc(/C(N)=N/[O-])c3CO2)cc1	ZINC000098212985	278852043	/nfs/dbraw/zinc/85/20/43/278852043.db2.gz	FJMCVMAKZLUTJA-NSHDSACASA-N	-1	3	273.296	0.953	50	30		CCEAHM
C=CCNC(=O)CN1CCC[C@H](CCC(=O)[O-])C1	ZINC000043585544	948889571	/nfs/dbraw/zinc/88/95/71/948889571.db2.gz	MXSKABLGHLARPS-LLVKDONJSA-N	-1	3	254.330	0.865	50	30		CCEAHM
CCNC(=S)NN=Cc1c([O-])c(C)ncc1CO	ZINC000252513337	352518319	/nfs/dbraw/zinc/51/83/19/352518319.db2.gz	YMMBWPPGAKWBSM-UHFFFAOYSA-N	-1	3	268.342	0.406	50	30		CCEAHM
Nc1nc(/C(=N\[O-])C(=O)NCCN2CCCCC2)cs1	ZINC000007367662	170279425	/nfs/dbraw/zinc/27/94/25/170279425.db2.gz	WDCVTZQRCMOUTH-MHWRWJLKSA-N	-1	3	297.384	0.506	50	30		CCEAHM
N#C[C@@]12C[C@@](O)(C[C@H](c3ccccc3)C1(C#N)C#N)[N-]C2=O	ZINC000013686503	303165641	/nfs/dbraw/zinc/16/56/41/303165641.db2.gz	WSNLJOMJIFIAJH-XPKDYRNWSA-N	-1	3	292.298	0.926	50	30		CCEAHM
O=C1CSC(=NN=Cc2ccc3c(c2)OCO3)[N-]1	ZINC000252460658	352514772	/nfs/dbraw/zinc/51/47/72/352514772.db2.gz	HEMGUIVRQYTWGU-UHFFFAOYSA-N	-1	3	263.278	0.968	50	30		CCEAHM
CCN1CCN(C2=NC3(CCCC3)C(C#N)=C([O-])N2)CC1	ZINC000006512533	170208406	/nfs/dbraw/zinc/20/84/06/170208406.db2.gz	NSZQBBQFNIRWHT-LBPRGKRZSA-N	-1	3	289.383	0.562	50	30		CCEAHM
N/C(=N/[O-])c1nc(N2CCCC2)nc(N2CCCC2)n1	ZINC000004615932	295005481	/nfs/dbraw/zinc/00/54/81/295005481.db2.gz	LYTDARULBIWMSD-UHFFFAOYSA-N	-1	3	277.332	0.167	50	30		CCEAHM
N#Cc1[n-]c(=NCCCN2CCNC(=O)C2)sc1Cl	ZINC000521398522	545101438	/nfs/dbraw/zinc/10/14/38/545101438.db2.gz	LURJSUNTRCZTMA-UHFFFAOYSA-N	-1	3	299.787	0.324	50	30		CCEAHM
CCN(CC)c1ccc(/C=N/n2nnnc2N)c([O-])c1	ZINC000000084368	347938132	/nfs/dbraw/zinc/93/81/32/347938132.db2.gz	ZKIHTCZCKHEBBF-RIYZIHGNSA-N	-1	3	275.316	0.689	50	30		CCEAHM
COc1ccc([N+](=O)[O-])cc1[N-]N=C(C(C)=O)C(N)=O	ZINC000000587975	347950428	/nfs/dbraw/zinc/95/04/28/347950428.db2.gz	SUDKKBNIXBIWQB-UVTDQMKNSA-N	-1	3	280.240	0.446	50	30		CCEAHM
CC(C)Cn1[n-]ccc1=NC(=O)Cn1cnc(C#N)n1	ZINC000254593419	352538244	/nfs/dbraw/zinc/53/82/44/352538244.db2.gz	MTYCDYVBOOGTQB-UHFFFAOYSA-N	-1	3	273.300	0.063	50	30		CCEAHM
C=CCN(Cc1cccs1)C(=O)C[C@@H]1NC(=O)[N-]C1=O	ZINC000042935966	388868077	/nfs/dbraw/zinc/86/80/77/388868077.db2.gz	ZWWGQTDOCBECDH-JTQLQIEISA-N	-1	3	293.348	0.861	50	30		CCEAHM
O=C1[N-]/C(=N\c2cccc([N+](=O)[O-])c2)SC1(CO)CO	ZINC000002307938	347966090	/nfs/dbraw/zinc/96/60/90/347966090.db2.gz	JMUORHNDBBRIJM-UHFFFAOYSA-N	-1	3	297.292	0.169	50	30		CCEAHM
CCOc1cc(C=NNc2cnnc(=O)[n-]2)ccc1O	ZINC000004115737	347989016	/nfs/dbraw/zinc/98/90/16/347989016.db2.gz	WBJNZIJKNKJAHM-AWNIVKPZSA-N	-1	3	275.268	0.715	50	30		CCEAHM
CC(=O)N1N=C(N)C(=NNc2ccc(Cl)cc2[O-])C1=O	ZINC000016949036	348051158	/nfs/dbraw/zinc/05/11/58/348051158.db2.gz	VPXIYXGLHOSMAC-OQLLNIDSSA-N	-1	3	295.686	0.474	50	30		CCEAHM
C#CC[N-]S(=O)(=O)c1c(C)cccc1[N+](=O)[O-]	ZINC000041639378	348257927	/nfs/dbraw/zinc/25/79/27/348257927.db2.gz	BQTTUFCCTWSBEP-UHFFFAOYSA-N	-1	3	254.267	0.815	50	30		CCEAHM
O=C1C(CN2CCOCC2)=C/C(=N/[O-])c2cccnc21	ZINC000100887739	296313482	/nfs/dbraw/zinc/31/34/82/296313482.db2.gz	BPLQJEWPQHDQKM-VBKFSLOCSA-N	-1	3	273.292	0.715	50	30		CCEAHM
COc1cc(C=NNc2[n-]c(=O)nnc2C)ccc1O	ZINC000011363352	388771292	/nfs/dbraw/zinc/77/12/92/388771292.db2.gz	WKALHYDZUQQREG-AWNIVKPZSA-N	-1	3	275.268	0.634	50	30		CCEAHM
O=S1(=O)CC[C@@H](NCCNC(=S)[S-])C1	ZINC000334159528	389457718	/nfs/dbraw/zinc/45/77/18/389457718.db2.gz	QGVUIZHWDDCRMK-ZCFIWIBFSA-P	-1	3	255.410	0.125	50	30		CCEAHM
COc1ccccc1NN=C1C(=O)[N-]N(C)C1=NC(C)=O	ZINC000005829671	170145136	/nfs/dbraw/zinc/14/51/36/170145136.db2.gz	KTHZLJLOHCDCJV-ZXKCGDDJSA-N	-1	3	289.295	0.385	50	30		CCEAHM
COc1cccc(NN=C2C(=O)[N-]N(C)C2=NC(C)=O)c1	ZINC000005829667	170145140	/nfs/dbraw/zinc/14/51/40/170145140.db2.gz	ZJIAFAMIAWQNOW-ZXKCGDDJSA-N	-1	3	289.295	0.385	50	30		CCEAHM
Cc1cc([N-]C(=O)Cn2nc(C)c(C)c(C#N)c2=O)on1	ZINC000058195567	348622636	/nfs/dbraw/zinc/62/26/36/348622636.db2.gz	DMEGZBXIFSCVEI-UHFFFAOYSA-N	-1	3	287.279	0.667	50	30		CCEAHM
C#CCN(Cc1nc(C)ccc1[O-])[C@H]1CCS(=O)(=O)C1	ZINC000092193310	180340455	/nfs/dbraw/zinc/34/04/55/180340455.db2.gz	XQDQOTHCVQCLKX-LBPRGKRZSA-N	-1	3	294.376	0.718	50	30		CCEAHM
COC(=O)CS(=O)(=O)/C(C#N)=N\[N-]c1ccc(C)cc1	ZINC000098212057	291099216	/nfs/dbraw/zinc/09/92/16/291099216.db2.gz	NLXBBWKYVORBIF-PTNGSMBKSA-N	-1	3	295.320	0.832	50	30		CCEAHM
CN(C)c1ccc(C=NNc2cnnc(=O)[n-]2)cc1	ZINC000012341022	388781055	/nfs/dbraw/zinc/78/10/55/388781055.db2.gz	YMVGNMKRYKBJSK-NTUHNPAUSA-N	-1	3	258.285	0.677	50	30		CCEAHM
C=CCN1C(=O)[N-]C(=O)C(=C(CC)NCCN(C)C)C1=O	ZINC000020292465	171134678	/nfs/dbraw/zinc/13/46/78/171134678.db2.gz	TVJUTUBEPYMWTR-ZHACJKMWSA-N	-1	3	294.355	0.066	50	30		CCEAHM
CC(=O)Nc1ccc(C=NN2CC(=O)[N-]C2=O)cc1	ZINC000263628346	638389860	/nfs/dbraw/zinc/38/98/60/638389860.db2.gz	MLQWRWQAIMIARL-UHFFFAOYSA-N	-1	3	260.253	0.531	50	30		CCEAHM