smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(/C=C/C(=O)c2cccc(O)c2)cc(Cl)c1[O-]	ZINC000008322450	1028102519	/nfs/dbraw/zinc/10/25/19/1028102519.db2.gz	IJSYTSNAKXQZIW-AATRIKPKSA-N	-1	3	304.729	3.656	50	30		DHEAHM
COc1cc(/C=C\C(=O)c2cccc(O)c2)cc(Cl)c1[O-]	ZINC000096792721	185388433	/nfs/dbraw/zinc/38/84/33/185388433.db2.gz	IJSYTSNAKXQZIW-WAYWQWQTSA-N	-1	3	304.729	3.656	50	30		DHEAHM
Cc1csc(C(C#N)=C([O-])c2ccc3nc(C)ccc3c2)n1	ZINC000097022161	185398533	/nfs/dbraw/zinc/39/85/33/185398533.db2.gz	YJURNDCYFVIGSQ-CQSZACIVSA-N	-1	3	307.378	3.798	50	30		DHEAHM
CC(N=Nc1nncc2ccccc21)c1cc(Cl)ccc1[O-]	ZINC000004695794	181137971	/nfs/dbraw/zinc/13/79/71/181137971.db2.gz	IOOPXPUSZUNKDR-VXLYETTFSA-N	-1	3	312.760	3.825	50	30		DHEAHM
O=C1[N-]/C(=N\c2ccccc2Cl)S[C@H]1Cc1ccccc1	ZINC000005650023	181268033	/nfs/dbraw/zinc/26/80/33/181268033.db2.gz	INUNSZMUASZIFL-AWEZNQCLSA-N	-1	3	316.813	3.802	50	30		DHEAHM
S=c1[n-]nc(-c2cccnc2)n1N=CC=Cc1ccccc1	ZINC000006228022	181321297	/nfs/dbraw/zinc/32/12/97/181321297.db2.gz	RARNRBLSPYYIFW-VZGYRVSQSA-N	-1	3	307.382	3.550	50	30		DHEAHM
O=C1[N-]/C(=N/c2ccccc2)S[C@H]1Cc1ccc(Cl)cc1	ZINC000017178119	182078735	/nfs/dbraw/zinc/07/87/35/182078735.db2.gz	LWGWTZFHTPUPIQ-AWEZNQCLSA-N	-1	3	316.813	3.802	50	30		DHEAHM
C[C@@H]([N-]C(=O)C(F)F)c1nc(-c2ccc(C#N)cc2)cs1	ZINC000328587347	257265812	/nfs/dbraw/zinc/26/58/12/257265812.db2.gz	GAVVKVJJNCVHJP-MRVPVSSYSA-N	-1	3	307.325	3.964	50	30		DHEAHM
C=CCc1ccccc1OCc1ccc(C(=O)[N-]c2ccon2)o1	ZINC000027984008	519148174	/nfs/dbraw/zinc/14/81/74/519148174.db2.gz	AJTXXNDMTZFXGQ-UHFFFAOYSA-N	-1	3	324.336	3.827	50	30		DHEAHM
CC(C)/C(=N/[O-])c1ccc(OCCOc2ccc(C#N)cc2)cc1	ZINC000004069952	519384105	/nfs/dbraw/zinc/38/41/05/519384105.db2.gz	YWOJZXQWBYJUEF-VZCXRCSSSA-N	-1	3	324.380	3.850	50	30		DHEAHM
[O-]/N=C/c1ccc(OCc2ccccc2F)c(Br)c1	ZINC000006926920	563335354	/nfs/dbraw/zinc/33/53/54/563335354.db2.gz	ONRUFCXXFGVRQJ-CAOOACKPSA-N	-1	3	324.149	3.975	50	30		DHEAHM
O=C1[N-]/C(=N\c2ccc(Cl)cc2)S[C@H]1Cc1ccccc1	ZINC000013476749	563382055	/nfs/dbraw/zinc/38/20/55/563382055.db2.gz	GVEAYMMCIZSWDL-AWEZNQCLSA-N	-1	3	316.813	3.802	50	30		DHEAHM
Cc1ccc(NC(=O)C(C#N)=C([O-])c2cccc(Cl)c2)cc1	ZINC000103503771	563668827	/nfs/dbraw/zinc/66/88/27/563668827.db2.gz	KNJPDCRAGNPIPH-OAHLLOKOSA-N	-1	3	312.756	3.610	50	30		DHEAHM
Cc1cccc(NC(=O)C(C#N)=C([O-])c2cccc(Cl)c2)c1	ZINC000103503976	563668925	/nfs/dbraw/zinc/66/89/25/563668925.db2.gz	WAPOMPGDBKUUOS-OAHLLOKOSA-N	-1	3	312.756	3.610	50	30		DHEAHM
N#CC(=C([O-])C=Cc1ccc(OC(F)F)cc1)c1ccccn1	ZINC000049456890	563701807	/nfs/dbraw/zinc/70/18/07/563701807.db2.gz	PMJDKMCBGHJUGZ-MRZGDXHCSA-N	-1	3	314.291	3.573	50	30		DHEAHM
Cc1ocnc1C(=O)[N-]c1sc2c(c1C#N)[C@H](C)[C@H](C)CC2	ZINC000297982626	132043261	/nfs/dbraw/zinc/04/32/61/132043261.db2.gz	XGICMBXHGQILTN-RKDXNWHRSA-N	-1	3	315.398	3.854	50	30		DHEAHM
Cc1ocnc1C(=O)[N-]c1sc2c(c1C#N)[C@@H](C)[C@@H](C)CC2	ZINC000297982623	132043368	/nfs/dbraw/zinc/04/33/68/132043368.db2.gz	XGICMBXHGQILTN-IUCAKERBSA-N	-1	3	315.398	3.854	50	30		DHEAHM
CC(=O)N([O-])CCCOc1ccc(-c2ccc(F)cc2F)cc1	ZINC000045068895	563501263	/nfs/dbraw/zinc/50/12/63/563501263.db2.gz	CQRWTYCKQMQATJ-UHFFFAOYSA-N	-1	3	321.323	3.638	50	30		DHEAHM
N#CC(=C([O-])c1cccnc1SC(F)(F)F)c1ccccn1	ZINC000073088435	563615769	/nfs/dbraw/zinc/61/57/69/563615769.db2.gz	YZLUDXANXLGHFF-JTQLQIEISA-N	-1	3	323.299	3.579	50	30		DHEAHM
[O-]c1ccc2ccccc2c1/C=N\Cc1cn2ccccc2n1	ZINC000000994846	563786283	/nfs/dbraw/zinc/78/62/83/563786283.db2.gz	XCSUTPGKYADYFW-NDENLUEZSA-N	-1	3	301.349	3.812	50	30		DHEAHM
CN1C(=O)c2ccccc2[C@@H]1[C@@H]1CCCc2ccccc2/C1=N/[O-]	ZINC000102314335	563848903	/nfs/dbraw/zinc/84/89/03/563848903.db2.gz	YCMCSQQNSJVIAA-YVYXNRRGSA-N	-1	3	320.392	3.644	50	30		DHEAHM
N#C[C@@H]([N-]C(=O)CC(F)(F)F)c1ccc(Cl)c(Cl)c1	ZINC000068454545	563951143	/nfs/dbraw/zinc/95/11/43/563951143.db2.gz	RFSTWZUBAQGQPC-SECBINFHSA-N	-1	3	311.090	3.627	50	30		DHEAHM
Cc1csc(C(C#N)=C([O-])c2ccc3nc(C)ccc3c2)n1	ZINC000097022162	185398493	/nfs/dbraw/zinc/39/84/93/185398493.db2.gz	YJURNDCYFVIGSQ-AWEZNQCLSA-N	-1	3	307.378	3.798	50	30		DHEAHM
COc1cc(/C=C2\COc3ccccc3C2=O)cc(Cl)c1[O-]	ZINC000003582521	181037428	/nfs/dbraw/zinc/03/74/28/181037428.db2.gz	KOGQCQCJNYFJBU-IZZDOVSWSA-N	-1	3	316.740	3.713	50	30		DHEAHM
COc1cc(Cl)cc(C=C2C(=O)c3ccccc3C2=O)c1[O-]	ZINC000004655919	181132491	/nfs/dbraw/zinc/13/24/91/181132491.db2.gz	VNUCUBONVUQNOK-UHFFFAOYSA-N	-1	3	314.724	3.517	50	30		DHEAHM
CCOC(=O)c1c(C)c(C)sc1/N=C/c1ccc([O-])cc1O	ZINC000004889413	181168764	/nfs/dbraw/zinc/16/87/64/181168764.db2.gz	ASHCOPOMRVEMGQ-CAOOACKPSA-N	-1	3	319.382	3.703	50	30		DHEAHM
CCOC(=O)c1c(C)c(C)sc1/N=C/c1ccc(O)cc1[O-]	ZINC000004889413	181168765	/nfs/dbraw/zinc/16/87/65/181168765.db2.gz	ASHCOPOMRVEMGQ-CAOOACKPSA-N	-1	3	319.382	3.703	50	30		DHEAHM
COc1ccccc1C/N=C/c1cc(Br)ccc1[O-]	ZINC000005288065	181226344	/nfs/dbraw/zinc/22/63/44/181226344.db2.gz	CHFXNENRVPWMLI-LICLKQGHSA-N	-1	3	320.186	3.782	50	30		DHEAHM
O=C1c2cc(Br)ccc2O/C1=C\c1ccccc1[O-]	ZINC000016734266	182059405	/nfs/dbraw/zinc/05/94/05/182059405.db2.gz	AMPYFDFDQFWJMR-AUWJEWJLSA-N	-1	3	317.138	3.771	50	30		DHEAHM
COc1ccc(/N=C/c2cc(Br)ccc2[O-])cc1	ZINC000018137208	182094396	/nfs/dbraw/zinc/09/43/96/182094396.db2.gz	TYBHINZUFBWUMY-CXUHLZMHSA-N	-1	3	306.159	3.914	50	30		DHEAHM
O=C1[N-]/C(=N/c2ccccc2)S[C@@H]1Cc1ccc(Cl)cc1	ZINC000018251746	182100978	/nfs/dbraw/zinc/10/09/78/182100978.db2.gz	LWGWTZFHTPUPIQ-CQSZACIVSA-N	-1	3	316.813	3.802	50	30		DHEAHM
CSc1nnc(/N=C/c2c([O-])ccc3ccccc32)s1	ZINC000000104673	563217660	/nfs/dbraw/zinc/21/76/60/563217660.db2.gz	WCLZIINOSSSFTG-OVCLIPMQSA-N	-1	3	301.396	3.869	50	30		DHEAHM
COc1ccc([O-])c(/C=N/c2sc3c(c2C#N)CCCC3)c1	ZINC000000061864	563516750	/nfs/dbraw/zinc/51/67/50/563516750.db2.gz	DJMTWAUUYQDWRI-VXLYETTFSA-N	-1	3	312.394	3.963	50	30		DHEAHM
Cc1cc(C)c2c(n1)nc(SCc1ccc(C#N)cc1)[n-]c2=O	ZINC000014354388	563565918	/nfs/dbraw/zinc/56/59/18/563565918.db2.gz	OFYWTXLPJSXWAC-UHFFFAOYSA-N	-1	3	322.393	3.511	50	30		DHEAHM
O=C1c2ccccc2SC1=CNc1ccc([N+](=O)[O-])cc1[O-]	ZINC000103197348	563666280	/nfs/dbraw/zinc/66/62/80/563666280.db2.gz	IFSQCWJAJZAENR-ZSOIEALJSA-N	-1	3	314.322	3.542	50	30		DHEAHM
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C(=C[O-])c1ccccc1	ZINC000245239288	563780513	/nfs/dbraw/zinc/78/05/13/563780513.db2.gz	HFGGIUMQUFGSLF-VDHUWJSZSA-N	-1	3	302.414	3.973	50	30		DHEAHM
CCc1noc(C)c1C(=O)[N-]c1ccccc1SCCC#N	ZINC000095953499	563932285	/nfs/dbraw/zinc/93/22/85/563932285.db2.gz	SBDOEVDIRARTLN-UHFFFAOYSA-N	-1	3	315.398	3.804	50	30		DHEAHM
COc1cc(/C=C2\Cc3ccccc3C2=O)cc(Cl)c1[O-]	ZINC000003581786	181037172	/nfs/dbraw/zinc/03/71/72/181037172.db2.gz	AWAUGPPZBXQGTP-WUXMJOGZSA-N	-1	3	300.741	3.877	50	30		DHEAHM
[O-]c1ccc(Br)cc1/C=N/Cc1ccccc1F	ZINC000005289282	181226677	/nfs/dbraw/zinc/22/66/77/181226677.db2.gz	BIDMMPPZLWFFPA-RQZCQDPDSA-N	-1	3	308.150	3.913	50	30		DHEAHM
[O-]c1ccc(Br)cc1/C=N/CCc1ccccc1	ZINC000018063312	182091532	/nfs/dbraw/zinc/09/15/32/182091532.db2.gz	AKJJTTYBXBLWJX-GZTJUZNOSA-N	-1	3	304.187	3.816	50	30		DHEAHM
N#C[C@H]1CCCN(C(=O)c2cccc(-c3cc(F)ccc3[O-])c2)C1	ZINC000426479891	257249753	/nfs/dbraw/zinc/24/97/53/257249753.db2.gz	ZQSDHJSSGVESAQ-CYBMUJFWSA-N	-1	3	324.355	3.574	50	30		DHEAHM
O=C(Nc1ccc(/N=C\c2ccccc2[O-])cc1)c1ccco1	ZINC000023605760	527153745	/nfs/dbraw/zinc/15/37/45/527153745.db2.gz	BSRGRYZRCAKLMH-UNOMPAQXSA-N	-1	3	306.321	3.988	50	30		DHEAHM
O=[N+]([O-])c1cccc(/N=C/c2cc(Br)ccc2[O-])c1	ZINC000100032388	563545006	/nfs/dbraw/zinc/54/50/06/563545006.db2.gz	NBHKREDBWXIBAX-OVCLIPMQSA-N	-1	3	321.130	3.814	50	30		DHEAHM
CCc1sc(C([O-])=C(C#N)C(=O)Nc2ccccc2)cc1C	ZINC000103504269	563668748	/nfs/dbraw/zinc/66/87/48/563668748.db2.gz	ODWLLYWCIPELLC-ZDUSSCGKSA-N	-1	3	312.394	3.580	50	30		DHEAHM
N#CC(C(=O)Nc1ccccc1)=C([O-])C=Cc1cccc(Cl)c1	ZINC000103504231	563668854	/nfs/dbraw/zinc/66/88/54/563668854.db2.gz	KWNLPVKNVBALGT-ZNFPLGDCSA-N	-1	3	324.767	3.701	50	30		DHEAHM
N#CC(=C([O-])C=Cc1ccccc1)c1ccc(C(F)(F)F)cn1	ZINC000047372049	563680426	/nfs/dbraw/zinc/68/04/26/563680426.db2.gz	UOXABRIJPIAWDR-VIIAAUOXSA-N	-1	3	316.282	3.990	50	30		DHEAHM
CC(C)Cc1cc(C(=O)[N-]c2sc3c(c2C#N)CCC3)no1	ZINC000002498114	563938157	/nfs/dbraw/zinc/93/81/57/563938157.db2.gz	BTWFOZDRYNSXRJ-UHFFFAOYSA-N	-1	3	315.398	3.547	50	30		DHEAHM
CCCc1cc(C(=O)[N-]c2sc3c(c2C#N)CCCC3)no1	ZINC000002498064	563938210	/nfs/dbraw/zinc/93/82/10/563938210.db2.gz	REPWYUHOWYSEQV-UHFFFAOYSA-N	-1	3	315.398	3.691	50	30		DHEAHM
CCc1c(C)sc([N-]C(=O)c2cc(CC(C)C)on2)c1C#N	ZINC000002498112	563938254	/nfs/dbraw/zinc/93/82/54/563938254.db2.gz	DZKFUZTUDUNOPO-UHFFFAOYSA-N	-1	3	317.414	3.929	50	30		DHEAHM
COc1cc(/C=C\C(=O)c2cc(C)ccc2C)cc(OC)c1[O-]	ZINC000096792741	185388607	/nfs/dbraw/zinc/38/86/07/185388607.db2.gz	KMILJNBYZBJATM-FPLPWBNLSA-N	-1	3	312.365	3.922	50	30		DHEAHM
CC1=NN([C@H](C#N)c2cc(Br)ccc2[O-])C(C)(C)C1	ZINC000004770781	181149918	/nfs/dbraw/zinc/14/99/18/181149918.db2.gz	PKQFACGXFCBGTQ-GFCCVEGCSA-N	-1	3	322.206	3.580	50	30		DHEAHM
CCc1c(C)sc([N-]C(=O)c2ccccc2[N+](=O)[O-])c1C#N	ZINC000006122913	181314640	/nfs/dbraw/zinc/31/46/40/181314640.db2.gz	KGXIZYQYRSMEMP-UHFFFAOYSA-N	-1	3	315.354	3.651	50	30		DHEAHM
[O-]/N=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1	ZINC000006926352	181407486	/nfs/dbraw/zinc/40/74/86/181407486.db2.gz	OQBWQIXVPWLPGT-CAOOACKPSA-N	-1	3	324.149	3.975	50	30		DHEAHM
COc1cc(/C=C2\Sc3ccccc3C2=O)cc(OC)c1[O-]	ZINC000016675770	182057225	/nfs/dbraw/zinc/05/72/25/182057225.db2.gz	QAVXFCTWAOCJHX-DHDCSXOGSA-N	-1	3	314.362	3.739	50	30		DHEAHM
CCOc1cc(-c2c(C#N)c(N)nc3c2CCC[C@H]3C)ccc1[O-]	ZINC000019095826	182104336	/nfs/dbraw/zinc/10/43/36/182104336.db2.gz	BDCSBXZUWVUZCA-LLVKDONJSA-N	-1	3	323.396	3.747	50	30		DHEAHM
CCOc1cc(-c2c(C#N)c(N)nc3c2CCC[C@@H]3C)ccc1[O-]	ZINC000019095829	182104391	/nfs/dbraw/zinc/10/43/91/182104391.db2.gz	BDCSBXZUWVUZCA-NSHDSACASA-N	-1	3	323.396	3.747	50	30		DHEAHM
CN(C)c1cc(C(F)(F)F)cc(-c2ccc(/C=N/[O-])cc2)n1	ZINC000091695252	522117858	/nfs/dbraw/zinc/11/78/58/522117858.db2.gz	GKCYAPVABHTITM-DJKKODMXSA-N	-1	3	309.291	3.642	50	30		DHEAHM
[O-]c1ccc(Br)cc1C=Nc1ccc2n[nH]cc2c1	ZINC000013126584	563379042	/nfs/dbraw/zinc/37/90/42/563379042.db2.gz	YBEANOOHIPUWEE-FRKPEAEDSA-N	-1	3	316.158	3.782	50	30		DHEAHM
COc1cc(/C=C2/Cc3ccccc3C2=O)cc(Cl)c1[O-]	ZINC000097993021	563645228	/nfs/dbraw/zinc/64/52/28/563645228.db2.gz	AWAUGPPZBXQGTP-SDQBBNPISA-N	-1	3	300.741	3.877	50	30		DHEAHM
N#CC(=C([O-])C=Cc1ccccc1)c1ccc(C(F)(F)F)cn1	ZINC000047372048	563680519	/nfs/dbraw/zinc/68/05/19/563680519.db2.gz	UOXABRIJPIAWDR-MRZGDXHCSA-N	-1	3	316.282	3.990	50	30		DHEAHM
N#CC(=C([O-])C=Cc1ccc(OC(F)F)cc1)c1ccccn1	ZINC000049456888	563701943	/nfs/dbraw/zinc/70/19/43/563701943.db2.gz	PMJDKMCBGHJUGZ-VIIAAUOXSA-N	-1	3	314.291	3.573	50	30		DHEAHM
O=[N+]([O-])c1ccccc1N=NCc1c([O-])ccc2ccccc21	ZINC000252461422	563915215	/nfs/dbraw/zinc/91/52/15/563915215.db2.gz	MFHNQBNMGLQOAZ-UHFFFAOYSA-N	-1	3	307.309	3.900	50	30		DHEAHM
O=C1c2ccc([O-])c(CN3CCCC3)c2O/C1=C\c1ccccc1	ZINC000004339770	181100191	/nfs/dbraw/zinc/10/01/91/181100191.db2.gz	IDLXJWQXVCITOL-PDGQHHTCSA-N	-1	3	321.376	3.604	50	30	biogenic	DHEAHM
O=C(c1cccc2c1-c1ccccc1/C2=N/[O-])N1CCCCC1	ZINC000018008239	182089506	/nfs/dbraw/zinc/08/95/06/182089506.db2.gz	MBWOTAXKUVDVNQ-ZZEZOPTASA-N	-1	3	306.365	3.520	50	30		DHEAHM
CC(C)c1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CCC3)cc1	ZINC000018195525	182097932	/nfs/dbraw/zinc/09/79/32/182097932.db2.gz	WLQARBHMPBJWRU-HNNXBMFYSA-N	-1	3	323.396	3.803	50	30		DHEAHM
COc1cccc2cc(/C=C3/Cc4c(cccc4[O-])C3=O)oc21	ZINC000040024491	183028342	/nfs/dbraw/zinc/02/83/42/183028342.db2.gz	YVWYYWJBZCAXEX-XFXZXTDPSA-N	-1	3	306.317	3.969	50	30		DHEAHM
O=C(/C=C\c1cnn(Cc2ccccc2)c1)c1cccc([O-])c1	ZINC000096919834	257212101	/nfs/dbraw/zinc/21/21/01/257212101.db2.gz	TZSLXRVOAXYQIQ-KTKRTIGZSA-N	-1	3	304.349	3.533	50	30		DHEAHM
COc1cccc(C(=O)/C=C\c2cc(Cl)c([O-])c(OC)c2)c1	ZINC000096766649	257212247	/nfs/dbraw/zinc/21/22/47/257212247.db2.gz	ALWREGRGPFKRKX-SREVYHEPSA-N	-1	3	318.756	3.959	50	30		DHEAHM
N=C([S-])NN=Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1	ZINC000008579006	563347969	/nfs/dbraw/zinc/34/79/69/563347969.db2.gz	KWPFCUBSHONXMQ-OMCISZLKSA-N	-1	3	314.197	3.832	50	30	aggregator	DHEAHM
N#CC(C(=O)Nc1ccccc1)=C([O-])C=Cc1ccc(Cl)cc1	ZINC000104257356	563672838	/nfs/dbraw/zinc/67/28/38/563672838.db2.gz	QINXCVRIDQGSLI-CLOOOTJHSA-N	-1	3	324.767	3.701	50	30		DHEAHM
CCc1noc(C)c1C(=O)[N-]c1sc(C)c(CC)c1C#N	ZINC000013327250	563929522	/nfs/dbraw/zinc/92/95/22/563929522.db2.gz	MLCQANAVOUVWII-UHFFFAOYSA-N	-1	3	303.387	3.602	50	30		DHEAHM
Cc1cc(C)nc(C(C#N)=C([O-])c2ccc(OC(C)(C)C)cc2)n1	ZINC000079045048	563930223	/nfs/dbraw/zinc/93/02/23/563930223.db2.gz	VQAHODDYMRUYIC-INIZCTEOSA-N	-1	3	323.396	3.761	50	30		DHEAHM
COc1ccc2nc(/C=C/C(=O)c3cccc([O-])c3)ccc2c1	ZINC000008792522	563950948	/nfs/dbraw/zinc/95/09/48/563950948.db2.gz	MLQOZCDXMDWHLW-JXMROGBWSA-N	-1	3	305.333	3.845	50	30	biogenic	DHEAHM
Fc1ccccc1C=Nc1n[n-]c(N=Cc2ccccc2F)n1	ZINC000252642766	568421125	/nfs/dbraw/zinc/42/11/25/568421125.db2.gz	ZPUGOIGZNLQEDQ-UHFFFAOYSA-N	-1	3	311.295	3.584	50	30		DHEAHM
CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(F)c(F)c2)cc1[O-]	ZINC000009885341	1028518520	/nfs/dbraw/zinc/51/85/20/1028518520.db2.gz	LVOSYRVGOFISKE-XVNBXDOJSA-N	-1	3	317.291	3.525	50	30		DHEAHM
O=C(c1ccccc1[O-])N(CC#Cc1ccccc1)C1CCCC1	ZINC000063846456	190700942	/nfs/dbraw/zinc/70/09/42/190700942.db2.gz	XFJKXHZLROPIJQ-UHFFFAOYSA-N	-1	3	319.404	3.829	50	30		DHEAHM
COc1ccc(C/N=C/c2cc(Cl)ccc2[O-])cc1OC	ZINC000005287922	181226187	/nfs/dbraw/zinc/22/61/87/181226187.db2.gz	YRQUXMGMDHKBTM-VCHYOVAHSA-N	-1	3	305.761	3.682	50	30		DHEAHM
O=C1[N-]/C(=N\c2ccccc2Cl)S[C@@H]1Cc1ccccc1	ZINC000005650013	181267933	/nfs/dbraw/zinc/26/79/33/181267933.db2.gz	INUNSZMUASZIFL-CQSZACIVSA-N	-1	3	316.813	3.802	50	30		DHEAHM
O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccccc(=O)c1[O-]	ZINC000019909647	182163848	/nfs/dbraw/zinc/16/38/48/182163848.db2.gz	MYAQWRGPXRLRGL-SOFGYWHQSA-N	-1	3	321.159	3.955	50	30		DHEAHM
CC(C)c1ccc([C@@H]2[N-]c3nonc3N=C3CCCC(=O)C32)cc1	ZINC000040283131	183050778	/nfs/dbraw/zinc/05/07/78/183050778.db2.gz	FOOYCMMOVBIEKA-INIZCTEOSA-N	-1	3	324.384	3.779	50	30		DHEAHM
CC(=O)C(N=Nc1c(Cl)cc(Cl)cc1Cl)=C(C)[O-]	ZINC000000351322	563243399	/nfs/dbraw/zinc/24/33/99/563243399.db2.gz	CMTCBOZGFLMYDS-UHFFFAOYSA-N	-1	3	307.564	3.593	50	30		DHEAHM
N#CC(C(=O)Nc1ccccc1)=C([O-])C=Cc1ccc(Cl)cc1	ZINC000104257363	563672790	/nfs/dbraw/zinc/67/27/90/563672790.db2.gz	QINXCVRIDQGSLI-JXMNSVBMSA-N	-1	3	324.767	3.701	50	30		DHEAHM
CCc1c(C)sc([N-]C(=O)c2cc(C(C)C)on2)c1C#N	ZINC000002498032	563938237	/nfs/dbraw/zinc/93/82/37/563938237.db2.gz	TUTDVGLGCOPHBH-UHFFFAOYSA-N	-1	3	303.387	3.854	50	30		DHEAHM
CCOc1ccc(/C=C2/Cc3c(cccc3[O-])C2=O)cc1OC	ZINC000096931918	185392583	/nfs/dbraw/zinc/39/25/83/185392583.db2.gz	GQVKAQDNNLQSGW-LCYFTJDESA-N	-1	3	310.349	3.622	50	30		DHEAHM
COc1cc(/C=N/[O-])cc(Cl)c1OCc1ccc(F)cc1	ZINC000016195551	182036463	/nfs/dbraw/zinc/03/64/63/182036463.db2.gz	YVMIZLTVVKZIAI-QGMBQPNBSA-N	-1	3	309.724	3.875	50	30		DHEAHM
C[C@H]([N-]C(=O)C(F)F)c1nc(-c2ccc(C#N)cc2)cs1	ZINC000328587348	257265989	/nfs/dbraw/zinc/26/59/89/257265989.db2.gz	GAVVKVJJNCVHJP-QMMMGPOBSA-N	-1	3	307.325	3.964	50	30		DHEAHM
CCCCCCCC(=O)Nc1c([O-])c2ccccc2[nH]c1=O	ZINC000002321824	262522352	/nfs/dbraw/zinc/52/23/52/262522352.db2.gz	CXOYCADJJLMPBR-UHFFFAOYSA-N	-1	3	302.374	3.533	50	30		DHEAHM
[O-]c1ccc(Br)cc1/C=N/c1ccc(Cl)cn1	ZINC000000100784	563216935	/nfs/dbraw/zinc/21/69/35/563216935.db2.gz	DTSDQPYTRAWJRU-GIDUJCDVSA-N	-1	3	311.566	3.954	50	30		DHEAHM
[O-]c1cc(O)ccc1/C=N/N=C1c2ccccc2-c2ccccc21	ZINC000000235711	563232030	/nfs/dbraw/zinc/23/20/30/563232030.db2.gz	FZAYTWWVJWFDJS-CIAFOILYSA-N	-1	3	314.344	3.950	50	30		DHEAHM
COc1cc(/C=C2/Sc3ccccc3C2=O)cc(OC)c1[O-]	ZINC000000368738	563590802	/nfs/dbraw/zinc/59/08/02/563590802.db2.gz	QAVXFCTWAOCJHX-OQLLNIDSSA-N	-1	3	314.362	3.739	50	30		DHEAHM
Cc1cccc(NC(=O)C(C#N)=C([O-])c2ccccc2Cl)c1	ZINC000103503959	563668718	/nfs/dbraw/zinc/66/87/18/563668718.db2.gz	BKLXSHICWHBCCD-CQSZACIVSA-N	-1	3	312.756	3.610	50	30		DHEAHM
Cc1ccc(N=Cc2cccc([O-])c2O)cc1Br	ZINC000252459979	563915179	/nfs/dbraw/zinc/91/51/79/563915179.db2.gz	ARCCIXIOZPZBJB-UHFFFAOYSA-N	-1	3	306.159	3.919	50	30		DHEAHM
COc1cccc2cc(/C=C3\Cc4c(cccc4[O-])C3=O)oc21	ZINC000096931945	185392611	/nfs/dbraw/zinc/39/26/11/185392611.db2.gz	YVWYYWJBZCAXEX-FMIVXFBMSA-N	-1	3	306.317	3.969	50	30		DHEAHM
COc1ccc2c(C)cc(NN=Cc3ccccc3[O-])nc2c1	ZINC000004159883	181079353	/nfs/dbraw/zinc/07/93/53/181079353.db2.gz	NSBGZFQWNYKINF-YBFXNURJSA-N	-1	3	307.353	3.703	50	30		DHEAHM
COc1ccc(C/N=C/c2cc(Br)ccc2[O-])cc1	ZINC000005287241	181226424	/nfs/dbraw/zinc/22/64/24/181226424.db2.gz	WZJCZMXJZJMBJI-LICLKQGHSA-N	-1	3	320.186	3.782	50	30		DHEAHM
N#Cc1ccc(NCc2cc(Br)ccc2[O-])cc1	ZINC000040477100	183074736	/nfs/dbraw/zinc/07/47/36/183074736.db2.gz	MOBCJVMASNEBLJ-UHFFFAOYSA-N	-1	3	303.159	3.638	50	30		DHEAHM
N#CC1CCN(C(=O)c2cccc(-c3ccc([O-])cc3F)c2)CC1	ZINC000426705953	257243477	/nfs/dbraw/zinc/24/34/77/257243477.db2.gz	XNYYABQJGYWICG-UHFFFAOYSA-N	-1	3	324.355	3.574	50	30		DHEAHM
COc1ccccc1/N=C/c1cc(Br)ccc1[O-]	ZINC000085658429	563521405	/nfs/dbraw/zinc/52/14/05/563521405.db2.gz	TTYQJLGIMRFFOA-CXUHLZMHSA-N	-1	3	306.159	3.914	50	30		DHEAHM
O=C(/C=C/c1c(Cl)cccc1Cl)c1ccccc(=O)c1[O-]	ZINC000096317121	563536603	/nfs/dbraw/zinc/53/66/03/563536603.db2.gz	BCNCPIFFTXXGRR-CMDGGOBGSA-N	-1	3	321.159	3.955	50	30		DHEAHM
COc1ccc(C=CC([O-])=CC(=O)C(Cl)(Cl)Cl)cc1	ZINC000100471930	563551066	/nfs/dbraw/zinc/55/10/66/563551066.db2.gz	RBDDNTZMXDPVFL-GORDUTHDSA-N	-1	3	321.587	3.607	50	30		DHEAHM
O=C(/C=C/c1csc(-c2ccccn2)n1)c1cccc([O-])c1	ZINC000044025190	563801221	/nfs/dbraw/zinc/80/12/21/563801221.db2.gz	NVVLODJIAYQTBA-BQYQJAHWSA-N	-1	3	308.362	3.807	50	30		DHEAHM
CN1C(=O)c2ccccc2[C@H]1[C@H]1CCCc2ccccc2/C1=N/[O-]	ZINC000102314326	563848978	/nfs/dbraw/zinc/84/89/78/563848978.db2.gz	YCMCSQQNSJVIAA-XHRKXTGLSA-N	-1	3	320.392	3.644	50	30		DHEAHM
CCN(CC)c1ccc(C=Nc2ccc3n[nH]cc3c2)c([O-])c1	ZINC000252625495	563919340	/nfs/dbraw/zinc/91/93/40/563919340.db2.gz	QLFYDSCHOCENKV-UHFFFAOYSA-N	-1	3	308.385	3.865	50	30		DHEAHM
[O-]c1ccccc1C=Nc1ccc2nn(-c3ccccc3)nc2c1	ZINC000252627620	563919503	/nfs/dbraw/zinc/91/95/03/563919503.db2.gz	RYCGECJJNAOURV-UHFFFAOYSA-N	-1	3	314.348	3.877	50	30		DHEAHM
Cc1cc(C)nc(C(C#N)=C([O-])c2ccc(OC(C)(C)C)cc2)n1	ZINC000079045055	563930317	/nfs/dbraw/zinc/93/03/17/563930317.db2.gz	VQAHODDYMRUYIC-MRXNPFEDSA-N	-1	3	323.396	3.761	50	30		DHEAHM
Cc1ccc2cc(C([O-])=C(C#N)c3ccc(F)cn3)ccc2n1	ZINC000097230066	563937896	/nfs/dbraw/zinc/93/78/96/563937896.db2.gz	HMJPYXCROGFYSC-OAHLLOKOSA-N	-1	3	305.312	3.567	50	30		DHEAHM
Cc1ccc(/N=C/c2ccc(O)c([O-])c2)cc1Br	ZINC000000046047	180676806	/nfs/dbraw/zinc/67/68/06/180676806.db2.gz	XIKPTJQQVUKFSP-LZYBPNLTSA-N	-1	3	306.159	3.919	50	30		DHEAHM
CCSc1sc(C(=O)OC)c2c1/C(=N/[O-])CC(C)(C)C2	ZINC000004351253	181101001	/nfs/dbraw/zinc/10/10/01/181101001.db2.gz	HWTAQCXKQCUULY-OQLLNIDSSA-N	-1	3	313.444	3.797	50	30		DHEAHM
N#Cc1cccc(CSc2nc3ccc(F)cc3c(=O)[n-]2)c1	ZINC000058356988	184108491	/nfs/dbraw/zinc/10/84/91/184108491.db2.gz	RMNMEJNVUFXXEN-UHFFFAOYSA-N	-1	3	311.341	3.638	50	30		DHEAHM
CN1C(=O)c2ccccc2[C@H]1[C@@H]1CCCc2ccccc2/C1=N/[O-]	ZINC000102314329	256571914	/nfs/dbraw/zinc/57/19/14/256571914.db2.gz	YCMCSQQNSJVIAA-WKYMMTPCSA-N	-1	3	320.392	3.644	50	30		DHEAHM
N#C[C@@H]1CCCN(C(=O)c2cccc(-c3cc(F)ccc3[O-])c2)C1	ZINC000426479892	257249561	/nfs/dbraw/zinc/24/95/61/257249561.db2.gz	ZQSDHJSSGVESAQ-ZDUSSCGKSA-N	-1	3	324.355	3.574	50	30		DHEAHM
CCc1cc(C#N)c([N-]C(=O)c2cc3nc(C)ccc3o2)s1	ZINC000171549526	337383392	/nfs/dbraw/zinc/38/33/92/337383392.db2.gz	BSXDANWWWAVLFN-UHFFFAOYSA-N	-1	3	311.366	3.884	50	30		DHEAHM
COc1cccc(/N=C/c2cc(Br)ccc2[O-])c1	ZINC000000065155	563212347	/nfs/dbraw/zinc/21/23/47/563212347.db2.gz	IGMWQQASEUFJKY-CXUHLZMHSA-N	-1	3	306.159	3.914	50	30		DHEAHM
CCOc1ccc(/C=N/c2nc3ccccc3n2CC)c([O-])c1	ZINC000000349467	563243420	/nfs/dbraw/zinc/24/34/20/563243420.db2.gz	SLTLYWVMYPEWRZ-XDHOZWIPSA-N	-1	3	309.369	3.911	50	30		DHEAHM
CCN(CC)c1ccc(/C=N/c2cccc([N+](=O)[O-])c2)c([O-])c1	ZINC000000561277	563266658	/nfs/dbraw/zinc/26/66/58/563266658.db2.gz	FTRCUQWLVGYKNF-LDADJPATSA-N	-1	3	313.357	3.897	50	30		DHEAHM
O=C1[N-]/C(=N\c2ccccc2)S[C@H]1Cc1ccccc1Cl	ZINC000005593927	563330653	/nfs/dbraw/zinc/33/06/53/563330653.db2.gz	RSAJGEYVHZOYDY-AWEZNQCLSA-N	-1	3	316.813	3.802	50	30		DHEAHM
O=C(/C=C\c1ccc(Cl)cc1Cl)c1ccccc(=O)c1[O-]	ZINC000097474720	563350883	/nfs/dbraw/zinc/35/08/83/563350883.db2.gz	MYAQWRGPXRLRGL-VURMDHGXSA-N	-1	3	321.159	3.955	50	30		DHEAHM
Cc1cc(C)c(NC(=O)C(=O)C=C([O-])c2ccccc2)c(C)c1	ZINC000100784131	563553485	/nfs/dbraw/zinc/55/34/85/563553485.db2.gz	COXKMGWNHBQVGJ-BOPFTXTBSA-N	-1	3	309.365	3.875	50	30		DHEAHM
Cc1cc(C)c(NC(=O)C([O-])=CC(=O)c2ccccc2)c(C)c1	ZINC000100784131	563553488	/nfs/dbraw/zinc/55/34/88/563553488.db2.gz	COXKMGWNHBQVGJ-BOPFTXTBSA-N	-1	3	309.365	3.875	50	30		DHEAHM
N#CC(=C([O-])C=Cc1ccc(OC(F)F)cc1)c1ccccn1	ZINC000049456889	563701831	/nfs/dbraw/zinc/70/18/31/563701831.db2.gz	PMJDKMCBGHJUGZ-PIZKADEWSA-N	-1	3	314.291	3.573	50	30		DHEAHM
CC[C@H]1CCc2c(C#N)c([N-]C(=O)c3cc(C)on3)sc2C1	ZINC000013327311	563929545	/nfs/dbraw/zinc/92/95/45/563929545.db2.gz	PNKFIZHTBKFPOA-JTQLQIEISA-N	-1	3	315.398	3.683	50	30		DHEAHM
Cc1ccc([C@@H](C)C(=O)Nc2n[n-]c(-c3ccoc3)n2)s1	ZINC000078992397	563930178	/nfs/dbraw/zinc/93/01/78/563930178.db2.gz	UQIFOBRWVOVGAL-SECBINFHSA-N	-1	3	302.359	3.826	50	30		DHEAHM
Cc1noc(-c2ccccc2)c1C([O-])=C(C#N)c1ccccn1	ZINC000095941174	563931989	/nfs/dbraw/zinc/93/19/89/563931989.db2.gz	PEPBRRPBOYMJKB-CQSZACIVSA-N	-1	3	303.321	3.535	50	30		DHEAHM
[O-]c1ccc2ccccc2c1C=NN=c1[nH]c2ccccc2[nH]1	ZINC000005236153	181219719	/nfs/dbraw/zinc/21/97/19/181219719.db2.gz	JEINIJSRWOMIBR-ODLFYWEKSA-N	-1	3	302.337	3.868	50	30		DHEAHM
CCN=C([S-])NN=Cc1c(Cl)ccc(Cl)c1Cl	ZINC000005214004	181217774	/nfs/dbraw/zinc/21/77/74/181217774.db2.gz	HNSNZQPLMAOSFH-WCSRMQSCSA-N	-1	3	310.637	3.876	50	30		DHEAHM
Cc1noc(-c2ccccc2)c1C([O-])=C(C#N)c1ccccn1	ZINC000095941173	193452801	/nfs/dbraw/zinc/45/28/01/193452801.db2.gz	PEPBRRPBOYMJKB-AWEZNQCLSA-N	-1	3	303.321	3.535	50	30		DHEAHM
COc1cc(/C=N/[O-])cc(Cl)c1OCc1ccccc1F	ZINC000016195880	182036570	/nfs/dbraw/zinc/03/65/70/182036570.db2.gz	UHFCTRHQCZQCIX-QGMBQPNBSA-N	-1	3	309.724	3.875	50	30		DHEAHM
COc1cc(C(=O)/C=C/c2ccc(OC(F)F)cc2)ccc1[O-]	ZINC000006433145	522049559	/nfs/dbraw/zinc/04/95/59/522049559.db2.gz	UCCQADKHTBHMAX-XBXARRHUSA-N	-1	3	320.291	3.898	50	30		DHEAHM
N#Cc1cccc(/N=C/c2cc(Br)ccc2[O-])c1	ZINC000000125256	563221161	/nfs/dbraw/zinc/22/11/61/563221161.db2.gz	FXBNNCOXFJBSSC-RQZCQDPDSA-N	-1	3	301.143	3.777	50	30		DHEAHM
[O-]c1cc(O)ccc1/C=N\N=C1c2ccccc2-c2ccccc21	ZINC000013583209	563466439	/nfs/dbraw/zinc/46/64/39/563466439.db2.gz	FZAYTWWVJWFDJS-MTJSOVHGSA-N	-1	3	314.344	3.950	50	30		DHEAHM
Cc1ccc(-c2nc(C(=O)[N-]c3sccc3C#N)cs2)o1	ZINC000033151362	563497845	/nfs/dbraw/zinc/49/78/45/563497845.db2.gz	QVJWNICEKRWKJS-UHFFFAOYSA-N	-1	3	315.379	3.897	50	30		DHEAHM
COC(=O)c1ccc(/N=C/c2cc(Cl)ccc2[O-])c(F)c1	ZINC000100542772	563551718	/nfs/dbraw/zinc/55/17/18/563551718.db2.gz	HWTSNMXWZKPMOA-QGMBQPNBSA-N	-1	3	307.708	3.722	50	30		DHEAHM
N#CCSc1cccc(C(=O)Nc2cc(Cl)ccc2[O-])c1	ZINC000080004026	563930926	/nfs/dbraw/zinc/93/09/26/563930926.db2.gz	HPBKEJBMIIIKQI-UHFFFAOYSA-N	-1	3	318.785	3.914	50	30		DHEAHM
CC(C)c1nn(C)c(Cl)c1/C=C1/Cc2c(cccc2[O-])C1=O	ZINC000071798839	563958840	/nfs/dbraw/zinc/95/88/40/563958840.db2.gz	APWAEXWITBFXTC-NTMALXAHSA-N	-1	3	316.788	3.725	50	30		DHEAHM
O=C1c2ccccc2SC1=CNc1ccc([N+](=O)[O-])cc1[O-]	ZINC000104977156	1022388839	/nfs/dbraw/zinc/38/88/39/1022388839.db2.gz	IFSQCWJAJZAENR-RIYZIHGNSA-N	-1	3	314.322	3.542	50	30		DHEAHM
N#Cc1c2[n-]c3ccccc3nc-2sc2ccccc2nc1N	ZINC000005731766	181278894	/nfs/dbraw/zinc/27/88/94/181278894.db2.gz	PRRAUNOCURRIGH-SNVBAGLBSA-N	-1	3	317.377	3.791	50	30		DHEAHM
N#Cc1c2nc3ccccc3nc2sc2ccccc2[n-]c1N	ZINC000005731766	181278896	/nfs/dbraw/zinc/27/88/96/181278896.db2.gz	PRRAUNOCURRIGH-SNVBAGLBSA-N	-1	3	317.377	3.791	50	30		DHEAHM
Cc1ccc(O)c(/N=C/c2cc(Br)ccc2[O-])c1	ZINC000000046319	563211852	/nfs/dbraw/zinc/21/18/52/563211852.db2.gz	BGCFQQJFYQUETE-LZYBPNLTSA-N	-1	3	306.159	3.919	50	30		DHEAHM
CCOC(=O)c1c(C)c(C)sc1/N=C/c1ccccc1[O-]	ZINC000000262449	563582981	/nfs/dbraw/zinc/58/29/81/563582981.db2.gz	LNCDKEZJPRYBKD-RQZCQDPDSA-N	-1	3	303.383	3.998	50	30		DHEAHM
N#CC(C(=O)Nc1ccccc1)=C([O-])C=Cc1cccc(Cl)c1	ZINC000104257309	563672814	/nfs/dbraw/zinc/67/28/14/563672814.db2.gz	KWNLPVKNVBALGT-YDZSZYSISA-N	-1	3	324.767	3.701	50	30		DHEAHM
O=C(Cc1ccc2ccccc2c1)Nc1nnc(C(F)(F)F)[n-]1	ZINC000036714145	563678974	/nfs/dbraw/zinc/67/89/74/563678974.db2.gz	RQQXLZOMPXMMJR-UHFFFAOYSA-N	-1	3	320.274	3.807	50	30		DHEAHM
O=C(Cc1ccc2ccccc2c1)Nc1nc(C(F)(F)F)n[n-]1	ZINC000036714145	563678979	/nfs/dbraw/zinc/67/89/79/563678979.db2.gz	RQQXLZOMPXMMJR-UHFFFAOYSA-N	-1	3	320.274	3.807	50	30		DHEAHM
[O-]c1ccccc1/C=N/N=C/c1ccc(Br)cc1	ZINC000001709474	563866372	/nfs/dbraw/zinc/86/63/72/563866372.db2.gz	FLQAELFKXBUHDC-CZCYGEDCSA-N	-1	3	303.159	3.608	50	30		DHEAHM
COc1cccc(C=Nc2sc3c(c2C#N)CCCC3)c1[O-]	ZINC000252607293	563917485	/nfs/dbraw/zinc/91/74/85/563917485.db2.gz	GZJNAMHXJFCUNA-UHFFFAOYSA-N	-1	3	312.394	3.963	50	30		DHEAHM
COc1ccc([O-])c(C=Nc2sc3c(c2C#N)CCCC3)c1	ZINC000254380569	1037127208	/nfs/dbraw/zinc/12/72/08/1037127208.db2.gz	DJMTWAUUYQDWRI-UHFFFAOYSA-N	-1	3	312.394	3.963	50	30		DHEAHM
O=C(/C=C\c1c(F)c(F)c(F)c(F)c1F)c1cccc([O-])c1	ZINC000096792714	185388535	/nfs/dbraw/zinc/38/85/35/185388535.db2.gz	OCZHYEHNRGDOBC-PLNGDYQASA-N	-1	3	314.209	3.984	50	30		DHEAHM
O=C1CS/C(=N/N=C/c2c3ccccc3cc3ccccc32)[N-]1	ZINC000005650276	181268267	/nfs/dbraw/zinc/26/82/67/181268267.db2.gz	RWPJPJKLGWNXJH-VXLYETTFSA-N	-1	3	319.389	3.546	50	30		DHEAHM
CCOc1ccc(CC/N=C/c2ccccc2[O-])cc1OCC	ZINC000057411822	184037396	/nfs/dbraw/zinc/03/73/96/184037396.db2.gz	ITUCRAZTKKVJQD-XSFVSMFZSA-N	-1	3	313.397	3.851	50	30		DHEAHM
CCOc1ccc(C([O-])=C(C#N)c2cnc3ccccc3n2)cc1	ZINC000191001558	337383573	/nfs/dbraw/zinc/38/35/73/337383573.db2.gz	FLYWCELAOPFOCH-OAHLLOKOSA-N	-1	3	317.348	3.519	50	30		DHEAHM
Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cn(C)c3ccccc13)O2	ZINC000026439510	525933211	/nfs/dbraw/zinc/93/32/11/525933211.db2.gz	ZXVZYOGISQVJTH-MFOYZWKCSA-N	-1	3	305.333	3.809	50	30		DHEAHM
O=C(Oc1ccc(/C=N/c2ccccc2[O-])cc1)c1ccco1	ZINC000027023685	526439875	/nfs/dbraw/zinc/43/98/75/526439875.db2.gz	LEDDZATUNTWCAT-XDHOZWIPSA-N	-1	3	307.305	3.955	50	30		DHEAHM
N#CCCn1cc(-c2cn3cccc([O-])c3n2)c2ccccc21	ZINC000032727491	526465875	/nfs/dbraw/zinc/46/58/75/526465875.db2.gz	WNPWKEPCWBWCHK-UHFFFAOYSA-N	-1	3	302.337	3.575	50	30		DHEAHM
CCCCCCCCCCS(=O)(=O)c1nc(CCC)n[n-]1	ZINC000002177840	563301543	/nfs/dbraw/zinc/30/15/43/563301543.db2.gz	ZBWOKHBURLWPIO-UHFFFAOYSA-N	-1	3	315.483	3.672	50	30		DHEAHM
CCCCCCCCCCS(=O)(=O)c1nnc(CCC)[n-]1	ZINC000002177840	563301546	/nfs/dbraw/zinc/30/15/46/563301546.db2.gz	ZBWOKHBURLWPIO-UHFFFAOYSA-N	-1	3	315.483	3.672	50	30		DHEAHM
Cc1ccc(C([O-])=C(C#N)C(=O)Nc2ccccc2Cl)s1	ZINC000103504372	563668872	/nfs/dbraw/zinc/66/88/72/563668872.db2.gz	NPIHFZWRNYNVBA-JTQLQIEISA-N	-1	3	318.785	3.671	50	30		DHEAHM
N#CC(C(=O)Nc1ccccc1)=C([O-])C=Cc1ccc(Cl)cc1	ZINC000103504197	563668953	/nfs/dbraw/zinc/66/89/53/563668953.db2.gz	QINXCVRIDQGSLI-YCABEKBOSA-N	-1	3	324.767	3.701	50	30		DHEAHM
CCc1nc2ccccc2n1N=Cc1cc([O-])c(O)c(Cl)c1	ZINC000252474661	563915594	/nfs/dbraw/zinc/91/55/94/563915594.db2.gz	JOCQXPPCNSGYIA-UHFFFAOYSA-N	-1	3	315.760	3.546	50	30		DHEAHM
CC(C)c1nn(C)c(Cl)c1/C=C1\Cc2c(cccc2[O-])C1=O	ZINC000096297949	563936215	/nfs/dbraw/zinc/93/62/15/563936215.db2.gz	APWAEXWITBFXTC-CSKARUKUSA-N	-1	3	316.788	3.725	50	30		DHEAHM
N#CC(=C([O-])C=Cc1ccccc1)c1ccc(C(F)(F)F)cn1	ZINC000096307654	563936350	/nfs/dbraw/zinc/93/63/50/563936350.db2.gz	UOXABRIJPIAWDR-DEBLGDTFSA-N	-1	3	316.282	3.990	50	30		DHEAHM
CC(C)c1ccc([C@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CCC3)cc1	ZINC000018195523	182098250	/nfs/dbraw/zinc/09/82/50/182098250.db2.gz	WLQARBHMPBJWRU-OAHLLOKOSA-N	-1	3	323.396	3.803	50	30		DHEAHM
Cc1ccc([C@H]2[N-]c3nonc3N=C3CC(C)(C)CC(=O)C32)cc1	ZINC000021146998	182266607	/nfs/dbraw/zinc/26/66/07/182266607.db2.gz	NPHBEXQRDHWWEW-OAHLLOKOSA-N	-1	3	324.384	3.600	50	30		DHEAHM
CC(C)c1ccc([C@H]2[N-]c3nonc3N=C3CCCC(=O)C32)cc1	ZINC000040283128	183050643	/nfs/dbraw/zinc/05/06/43/183050643.db2.gz	FOOYCMMOVBIEKA-MRXNPFEDSA-N	-1	3	324.384	3.779	50	30		DHEAHM
COc1cc(/C=C\C(=O)c2ccc(C)c(C)c2)cc(OC)c1[O-]	ZINC000096766805	257212076	/nfs/dbraw/zinc/21/20/76/257212076.db2.gz	PHPFMBICRNZXKJ-VURMDHGXSA-N	-1	3	312.365	3.922	50	30		DHEAHM
CCOc1ccc(C([O-])=C(C#N)c2cnc3ccccc3n2)cc1	ZINC000191001544	337383589	/nfs/dbraw/zinc/38/35/89/337383589.db2.gz	FLYWCELAOPFOCH-HNNXBMFYSA-N	-1	3	317.348	3.519	50	30		DHEAHM
O=C(/C=C\c1cccc(Cl)c1Cl)c1ccccc(=O)c1[O-]	ZINC000035058980	527657114	/nfs/dbraw/zinc/65/71/14/527657114.db2.gz	WVYYTURJXIAQNL-HJWRWDBZSA-N	-1	3	321.159	3.955	50	30		DHEAHM
CCOc1cc(Br)cc(/C=N/c2ccccn2)c1[O-]	ZINC000101007701	563555644	/nfs/dbraw/zinc/55/56/44/563555644.db2.gz	KLMABCUQSQPOLM-RQZCQDPDSA-N	-1	3	321.174	3.699	50	30		DHEAHM
O=C1c2cccc([O-])c2C/C1=C\c1c(Cl)nc2sccn12	ZINC000071887446	563283640	/nfs/dbraw/zinc/28/36/40/563283640.db2.gz	VTHCXOFPVVLPKQ-BQYQJAHWSA-N	-1	3	316.769	3.577	50	30		DHEAHM
[O-]c1ccc(Cl)cc1/C=N/NC(=S)Nc1ccc(F)cc1	ZINC000001698940	563292068	/nfs/dbraw/zinc/29/20/68/563292068.db2.gz	RVJWSHJBQITQSW-CAOOACKPSA-N	-1	3	323.780	3.505	50	30		DHEAHM
C=CCc1cc(-c2cc(C3CC3)nc(N)c2C#N)cc(OC)c1[O-]	ZINC000067741377	563453996	/nfs/dbraw/zinc/45/39/96/563453996.db2.gz	GJPOREPQTGHEKR-UHFFFAOYSA-N	-1	3	321.380	3.523	50	30		DHEAHM
COc1ccc(CC/N=C/c2cc(Cl)ccc2[O-])cc1OC	ZINC000100238194	563548317	/nfs/dbraw/zinc/54/83/17/563548317.db2.gz	SUVDNBZBYTUDOW-YBFXNURJSA-N	-1	3	319.788	3.724	50	30		DHEAHM
C=CCN(CC=C)Cc1c([O-])ccc2c3ccccc3c(=O)oc21	ZINC000000142641	563572467	/nfs/dbraw/zinc/57/24/67/563572467.db2.gz	MHMJKBVYSKCGGB-UHFFFAOYSA-N	-1	3	321.376	3.826	50	30		DHEAHM
Cc1cccc(NC(=O)C(C#N)=C([O-])c2cccc(Cl)c2)c1	ZINC000103503973	563668727	/nfs/dbraw/zinc/66/87/27/563668727.db2.gz	WAPOMPGDBKUUOS-HNNXBMFYSA-N	-1	3	312.756	3.610	50	30		DHEAHM
N#CC(C(=O)Nc1ccccc1)=C([O-])C=Cc1cccc(Cl)c1	ZINC000103504229	563668886	/nfs/dbraw/zinc/66/88/86/563668886.db2.gz	KWNLPVKNVBALGT-SCOAYWHSSA-N	-1	3	324.767	3.701	50	30		DHEAHM
[O-]c1ccccc1/C=N/c1ccc(I)cc1	ZINC000017427586	563840008	/nfs/dbraw/zinc/84/00/08/563840008.db2.gz	CJPPRXDQKLGUFU-OQLLNIDSSA-N	-1	3	323.133	3.747	50	30		DHEAHM
CCc1c(C)sc([N-]C(=O)c2cc(C3CC3)on2)c1C#N	ZINC000002497990	563887172	/nfs/dbraw/zinc/88/71/72/563887172.db2.gz	TZNWDLLWEJLMRI-UHFFFAOYSA-N	-1	3	301.371	3.608	50	30		DHEAHM
N#Cc1ccc(C(=O)OC2c3ccccc3-c3ccccc32)[n-]1	ZINC000152906438	563912572	/nfs/dbraw/zinc/91/25/72/563912572.db2.gz	MCSSDQICAOJMSY-UHFFFAOYSA-N	-1	3	300.317	3.813	50	30		DHEAHM
N#CC(=C([O-])C=Cc1ccccc1)c1ccc(C(F)(F)F)cn1	ZINC000096307653	563936328	/nfs/dbraw/zinc/93/63/28/563936328.db2.gz	UOXABRIJPIAWDR-PIZKADEWSA-N	-1	3	316.282	3.990	50	30		DHEAHM
CC(C)c1cc(C(=O)[N-]c2sc3c(c2C#N)CCCC3)no1	ZINC000002498030	563938252	/nfs/dbraw/zinc/93/82/52/563938252.db2.gz	DFPPLONANWUOAM-UHFFFAOYSA-N	-1	3	315.398	3.862	50	30		DHEAHM
COc1ccc(/C=C2/C(=O)c3c(c(F)ccc3[O-])[C@H]2C)cc1O	ZINC000105055246	1033785917	/nfs/dbraw/zinc/78/59/17/1033785917.db2.gz	GOXZWJAFVXQRFV-FKVCUQLRSA-N	-1	3	314.312	3.629	50	30		DHEAHM
COc1ccc(/C=C2/C(=O)c3c(c(F)ccc3[O-])[C@@H]2C)cc1O	ZINC000105055250	1033786508	/nfs/dbraw/zinc/78/65/08/1033786508.db2.gz	GOXZWJAFVXQRFV-MXFUOJGSSA-N	-1	3	314.312	3.629	50	30		DHEAHM
COc1cc(/C=C\C(=O)c2ccc(C#N)cc2)cc(Cl)c1[O-]	ZINC000096766333	185386545	/nfs/dbraw/zinc/38/65/45/185386545.db2.gz	LLGFYTRAHLIGJC-DAXSKMNVSA-N	-1	3	313.740	3.822	50	30		DHEAHM
C=CCc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])cc(OC)c1[O-]	ZINC000006200456	181318176	/nfs/dbraw/zinc/31/81/76/181318176.db2.gz	RSLBQCXLGDFTBL-VOTSOKGWSA-N	-1	3	316.313	3.504	50	30		DHEAHM
CC(=O)ONc1cc2c3c(cccc3C(=O)c3ccccc3-2)c1[O-]	ZINC000022636348	182329450	/nfs/dbraw/zinc/32/94/50/182329450.db2.gz	MJRGPYWXFPJGJK-UHFFFAOYSA-N	-1	3	319.316	3.647	50	30		DHEAHM
N#Cc1cccc(NCc2cc(Br)ccc2[O-])c1	ZINC000040477098	183075409	/nfs/dbraw/zinc/07/54/09/183075409.db2.gz	RLHGRVICBSMRDS-UHFFFAOYSA-N	-1	3	303.159	3.638	50	30		DHEAHM
COc1ccc(/C=C\C(=O)c2cccc([O-])c2)cc1OC(F)F	ZINC000096792724	257212234	/nfs/dbraw/zinc/21/22/34/257212234.db2.gz	WGFVMTNFRIHDLR-ALCCZGGFSA-N	-1	3	320.291	3.898	50	30		DHEAHM
CN(CCCCCCCCC(=O)/C=N/[O-])Cc1ccccc1	ZINC000002214949	563919335	/nfs/dbraw/zinc/91/93/35/563919335.db2.gz	XXMUAMDIEFEEKF-XDJHFCHBSA-N	-1	3	304.434	3.878	50	30		DHEAHM
CCOC(=O)c1c(/N=C/c2ccccc2[O-])sc2c1CCC2	ZINC000013126803	563378668	/nfs/dbraw/zinc/37/86/68/563378668.db2.gz	KKXLQCXBVYONKC-VCHYOVAHSA-N	-1	3	315.394	3.870	50	30		DHEAHM
Cc1ccc(NC(=O)C(C#N)=C([O-])c2cccc(Cl)c2)cc1	ZINC000103503769	563668761	/nfs/dbraw/zinc/66/87/61/563668761.db2.gz	KNJPDCRAGNPIPH-HNNXBMFYSA-N	-1	3	312.756	3.610	50	30		DHEAHM
Cc1cccc(NC(=O)C(C#N)=C([O-])c2ccccc2Cl)c1	ZINC000103503956	563668838	/nfs/dbraw/zinc/66/88/38/563668838.db2.gz	BKLXSHICWHBCCD-AWEZNQCLSA-N	-1	3	312.756	3.610	50	30		DHEAHM
Cc1noc(C)c1C(=O)[N-]c1sc2c(c1C#N)CC[C@H](C)C2	ZINC000001053580	563787619	/nfs/dbraw/zinc/78/76/19/563787619.db2.gz	VRXBBLZUPFKQLA-QMMMGPOBSA-N	-1	3	315.398	3.602	50	30		DHEAHM
O=[N+]([O-])c1ccccc1N=NCc1c([O-])ccc2ccccc21	ZINC000004119176	181076167	/nfs/dbraw/zinc/07/61/67/181076167.db2.gz	MFHNQBNMGLQOAZ-WOJGMQOQSA-N	-1	3	307.309	3.900	50	30		DHEAHM
Cc1ncc(CO)c(/C=N/c2ccc(Cl)c(Cl)c2)c1[O-]	ZINC000018137857	182094717	/nfs/dbraw/zinc/09/47/17/182094717.db2.gz	KRICJRJCTXKUEZ-NGYBGAFCSA-N	-1	3	311.168	3.645	50	30		DHEAHM
Cc1cccc(N=C([S-])NN=Cc2ccc([N+](=O)[O-])s2)c1	ZINC000008578206	524529228	/nfs/dbraw/zinc/52/92/28/524529228.db2.gz	LDIYKAIBQSIQBY-RIYZIHGNSA-N	-1	3	320.399	3.697	50	30		DHEAHM
Cc1ccc(/C=C2\S/C(=N\c3cccc([O-])c3)NC2=O)cc1	ZINC000012652943	563372714	/nfs/dbraw/zinc/37/27/14/563372714.db2.gz	JIFPUJOIPBFOIH-DHDCSXOGSA-N	-1	3	310.378	3.592	50	30		DHEAHM
CCCCc1ccc(NC(=O)C(C#N)=C([O-])c2ccoc2)cc1	ZINC000103170519	563665731	/nfs/dbraw/zinc/66/57/31/563665731.db2.gz	WHXJRPFNUFYCNS-INIZCTEOSA-N	-1	3	310.353	3.583	50	30		DHEAHM
N#CC(C(=O)Nc1ccccc1Cl)=C([O-])C=Cc1ccccc1	ZINC000103504387	563668807	/nfs/dbraw/zinc/66/88/07/563668807.db2.gz	BKBMZANUFPDFBB-VNDWYCCKSA-N	-1	3	324.767	3.701	50	30		DHEAHM
N#CC(C(=O)Nc1ccccc1Cl)=C([O-])C=Cc1ccccc1	ZINC000104257261	563672805	/nfs/dbraw/zinc/67/28/05/563672805.db2.gz	BKBMZANUFPDFBB-IWMPZKFUSA-N	-1	3	324.767	3.701	50	30		DHEAHM
Cc1ccc([C@H](C)C(=O)Nc2n[n-]c(-c3ccoc3)n2)s1	ZINC000078992403	563930100	/nfs/dbraw/zinc/93/01/00/563930100.db2.gz	UQIFOBRWVOVGAL-VIFPVBQESA-N	-1	3	302.359	3.826	50	30		DHEAHM
COc1cccc(N=Cc2cc(Br)ccc2[O-])c1	ZINC000252460794	568413704	/nfs/dbraw/zinc/41/37/04/568413704.db2.gz	IGMWQQASEUFJKY-UHFFFAOYSA-N	-1	3	306.159	3.914	50	30		DHEAHM
O=C1c2cccc([O-])c2C/C1=C\c1ccc(OC(F)F)cc1	ZINC000096931916	185392554	/nfs/dbraw/zinc/39/25/54/185392554.db2.gz	UBQCIAJALDHOQP-DHZHZOJOSA-N	-1	3	302.276	3.816	50	30		DHEAHM
COc1ccc(OC)c(C/N=C/c2cc(Cl)ccc2[O-])c1	ZINC000027069536	524810813	/nfs/dbraw/zinc/81/08/13/524810813.db2.gz	OLUWDQQTPGCNTA-GIJQJNRQSA-N	-1	3	305.761	3.682	50	30		DHEAHM
N#CC(=C([O-])c1cccnc1SC(F)(F)F)c1ccccn1	ZINC000073088434	563597802	/nfs/dbraw/zinc/59/78/02/563597802.db2.gz	YZLUDXANXLGHFF-SNVBAGLBSA-N	-1	3	323.299	3.579	50	30		DHEAHM
C=CCSc1nnc(-c2ccccc2[O-])n1-c1ccccc1	ZINC000012343946	563837395	/nfs/dbraw/zinc/83/73/95/563837395.db2.gz	HWVSESSVCJPLRC-UHFFFAOYSA-N	-1	3	309.394	3.918	50	30		DHEAHM
CC[C@H]1CCc2c(C#N)c([N-]C(=O)C(F)(F)F)sc2C1	ZINC000002737633	563940570	/nfs/dbraw/zinc/94/05/70/563940570.db2.gz	QUVRQFXBYHNFSY-ZETCQYMHSA-N	-1	3	302.321	3.635	50	30		DHEAHM
Cc1ccc(O)c(N=Cc2cc(Br)ccc2[O-])c1	ZINC000252460055	568413774	/nfs/dbraw/zinc/41/37/74/568413774.db2.gz	BGCFQQJFYQUETE-UHFFFAOYSA-N	-1	3	306.159	3.919	50	30		DHEAHM
COc1cc(/C=C2\Cc3c(cccc3O)C2=O)cc(Cl)c1[O-]	ZINC000009690194	1028480728	/nfs/dbraw/zinc/48/07/28/1028480728.db2.gz	QJGMQYPWWIHSLD-BJMVGYQFSA-N	-1	3	316.740	3.582	50	30		DHEAHM
C[C@H]1CCc2sc(N=Cc3cccc(O)c3[O-])c(C#N)c2C1	ZINC000254572417	1037644944	/nfs/dbraw/zinc/64/49/44/1037644944.db2.gz	PGHYSSPVIKZCNU-JTQLQIEISA-N	-1	3	312.394	3.906	50	30		DHEAHM
O=[N+]([O-])c1ccc(NN=Cc2c([O-])ccc3ccccc32)cc1	ZINC000004866101	181165316	/nfs/dbraw/zinc/16/53/16/181165316.db2.gz	YYOIHJYAMLJWBA-WOJGMQOQSA-N	-1	3	307.309	3.900	50	30		DHEAHM
COc1cc(/N=C/c2cc(Cl)ccc2[O-])cc(OC)c1OC	ZINC000005286858	181226592	/nfs/dbraw/zinc/22/65/92/181226592.db2.gz	YCJWAFLZDYSWSL-GIJQJNRQSA-N	-1	3	321.760	3.822	50	30		DHEAHM
CC/C(=N\CCc1ccc(OC)c(OC)c1)c1ccccc1[O-]	ZINC000018168934	182095611	/nfs/dbraw/zinc/09/56/11/182095611.db2.gz	PROLRTUEHQZPBF-CAPFRKAQSA-N	-1	3	313.397	3.851	50	30		DHEAHM
Cc1oc(-c2ccccc2)nc1C(=O)[N-]c1sccc1C#N	ZINC000022915565	182340700	/nfs/dbraw/zinc/34/07/00/182340700.db2.gz	LYMORSVEUUSCPO-UHFFFAOYSA-N	-1	3	309.350	3.836	50	30		DHEAHM
O=C(/C=C/c1cnn(Cc2ccccc2)c1)c1cccc([O-])c1	ZINC000014183792	527650658	/nfs/dbraw/zinc/65/06/58/527650658.db2.gz	TZSLXRVOAXYQIQ-MDZDMXLPSA-N	-1	3	304.349	3.533	50	30		DHEAHM
Cc1ccc(/N=C/c2cccc([O-])c2O)cc1Br	ZINC000000136757	563222355	/nfs/dbraw/zinc/22/23/55/563222355.db2.gz	ARCCIXIOZPZBJB-LZYBPNLTSA-N	-1	3	306.159	3.919	50	30		DHEAHM
CCCCc1ccc(NC(=O)C(C#N)=C([O-])c2ccoc2)cc1	ZINC000103170522	563665614	/nfs/dbraw/zinc/66/56/14/563665614.db2.gz	WHXJRPFNUFYCNS-MRXNPFEDSA-N	-1	3	310.353	3.583	50	30		DHEAHM
O=c1[n-]c(CS)nc2c1C1(CCCCC1)Cc1ccccc1-2	ZINC000009692058	563957624	/nfs/dbraw/zinc/95/76/24/563957624.db2.gz	MKNCFKFNBUWMQT-UHFFFAOYSA-N	-1	3	312.438	3.625	50	30		DHEAHM
COc1cccc(C/N=C/c2cc(Br)ccc2[O-])c1	ZINC000005289416	181226314	/nfs/dbraw/zinc/22/63/14/181226314.db2.gz	RNQBRFHKSHCEPM-LICLKQGHSA-N	-1	3	320.186	3.782	50	30		DHEAHM
CC[C@H]1CCc2c(C#N)c([N-]C(=O)c3ccco3)sc2C1	ZINC000006122237	181314866	/nfs/dbraw/zinc/31/48/66/181314866.db2.gz	XFRXROOUYMSKEF-JTQLQIEISA-N	-1	3	300.383	3.980	50	30		DHEAHM
C=CCOc1ccc(/C=C/C(=O)c2ccc([O-])c(OC)c2)cc1	ZINC000006788718	181389005	/nfs/dbraw/zinc/38/90/05/181389005.db2.gz	DOCCMFGZYQKTMM-UXBLZVDNSA-N	-1	3	310.349	3.862	50	30		DHEAHM
COc1cc(-c2cc(-c3ccccc3)nc(N)c2C#N)ccc1[O-]	ZINC000019095735	182104816	/nfs/dbraw/zinc/10/48/16/182104816.db2.gz	APOHQRLKHMYCPF-UHFFFAOYSA-N	-1	3	317.348	3.584	50	30		DHEAHM
[O-]c1ccc(Br)cc1/C=N/CCc1cccs1	ZINC000057411978	184037543	/nfs/dbraw/zinc/03/75/43/184037543.db2.gz	FWFSDGFBKGGQCG-OQLLNIDSSA-N	-1	3	310.216	3.878	50	30		DHEAHM
O=C1c2cccc([O-])c2C/C1=C\c1cn2cc(Cl)ccc2n1	ZINC000064360317	184295584	/nfs/dbraw/zinc/29/55/84/184295584.db2.gz	JXMDVDBUDJIOCM-UXBLZVDNSA-N	-1	3	310.740	3.516	50	30		DHEAHM
CCOC(=O)c1ccc(Cl)c(/N=C/c2ccccc2[O-])c1	ZINC000000072538	563213593	/nfs/dbraw/zinc/21/35/93/563213593.db2.gz	FNOCBGDLQHZUGJ-VCHYOVAHSA-N	-1	3	303.745	3.973	50	30		DHEAHM
COc1cc(Cl)cc(C=Nc2ccc3n[nH]cc3c2)c1[O-]	ZINC000100551531	563551766	/nfs/dbraw/zinc/55/17/66/563551766.db2.gz	LWEOILQNFNUSBW-REZTVBANSA-N	-1	3	301.733	3.681	50	30		DHEAHM
O=C(Nc1cccc(/N=C/c2ccccc2[O-])c1)c1ccco1	ZINC000000243569	563581047	/nfs/dbraw/zinc/58/10/47/563581047.db2.gz	FOUAWRRBYPMFOH-XDHOZWIPSA-N	-1	3	306.321	3.988	50	30		DHEAHM
Cc1cc(C(=O)[N-]c2sc3c(c2C#N)CCCCCC3)no1	ZINC000013327692	563929426	/nfs/dbraw/zinc/92/94/26/563929426.db2.gz	ROEXTVSPKLDIME-UHFFFAOYSA-N	-1	3	315.398	3.828	50	30		DHEAHM
COc1ccc(C=NNc2nc3ccccc3[n-]c2=S)cc1	ZINC000004015738	181063111	/nfs/dbraw/zinc/06/31/11/181063111.db2.gz	CIUJMAGJFXGFCF-LICLKQGHSA-N	-1	3	310.382	3.747	50	30		DHEAHM
COc1cc(C=NNc2ccccc2)cc(Br)c1[O-]	ZINC000005357192	181233800	/nfs/dbraw/zinc/23/38/00/181233800.db2.gz	ZUHSGDFHVUZADS-CXUHLZMHSA-N	-1	3	321.174	3.609	50	30		DHEAHM
O=C(/C=C/c1cccc(Cl)c1Cl)c1ccccc(=O)c1[O-]	ZINC000005866066	181291290	/nfs/dbraw/zinc/29/12/90/181291290.db2.gz	WVYYTURJXIAQNL-CMDGGOBGSA-N	-1	3	321.159	3.955	50	30		DHEAHM
CC[C@@H]1CCc2c(C#N)c([N-]C(=O)c3ccco3)sc2C1	ZINC000006119359	181314134	/nfs/dbraw/zinc/31/41/34/181314134.db2.gz	XFRXROOUYMSKEF-SNVBAGLBSA-N	-1	3	300.383	3.980	50	30		DHEAHM
C=C(C)CN=C([S-])NC1=C(C)N(C)N(c2ccccc2)C1=C	ZINC000043165565	183342907	/nfs/dbraw/zinc/34/29/07/183342907.db2.gz	BRVODWTUQSOIKU-UHFFFAOYSA-N	-1	3	314.458	3.550	50	30		DHEAHM
C=CCOc1ccc(/C=C\C(=O)c2ccc([O-])c(OC)c2)cc1	ZINC000033469884	519016191	/nfs/dbraw/zinc/01/61/91/519016191.db2.gz	DOCCMFGZYQKTMM-POHAHGRESA-N	-1	3	310.349	3.862	50	30		DHEAHM
CCOc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2C)c([O-])c1	ZINC000000240817	563580976	/nfs/dbraw/zinc/58/09/76/563580976.db2.gz	QRVLPDRIGYAXSO-LICLKQGHSA-N	-1	3	300.314	3.758	50	30		DHEAHM
CC#C[P@@](=O)(OCC)[C@@]([O-])(c1ccccc1)C(F)(F)F	ZINC000000523566	563664547	/nfs/dbraw/zinc/66/45/47/563664547.db2.gz	FKKZRWUDFFVIEL-FKIZINRSSA-N	-1	3	306.220	3.689	50	30		DHEAHM
CC#C[P@](=O)(OCC)[C@]([O-])(c1ccccc1)C(F)(F)F	ZINC000000523567	563664627	/nfs/dbraw/zinc/66/46/27/563664627.db2.gz	FKKZRWUDFFVIEL-ODXCJYRJSA-N	-1	3	306.220	3.689	50	30		DHEAHM
N#CC(C(=O)Nc1ccccc1)=C([O-])C=Cc1ccc(Cl)cc1	ZINC000103504194	563668867	/nfs/dbraw/zinc/66/88/67/563668867.db2.gz	QINXCVRIDQGSLI-KXKDPZRNSA-N	-1	3	324.767	3.701	50	30		DHEAHM
Cc1noc(C)c1C(=O)[N-]c1sc2c(c1C#N)CC[C@@H](C)C2	ZINC000001053582	563787574	/nfs/dbraw/zinc/78/75/74/563787574.db2.gz	VRXBBLZUPFKQLA-MRVPVSSYSA-N	-1	3	315.398	3.602	50	30		DHEAHM
N#CC(=C([O-])c1c[nH]nc1-c1cccc(Cl)c1)c1ccccn1	ZINC000155698653	563895571	/nfs/dbraw/zinc/89/55/71/563895571.db2.gz	GNKJDFDAMRILGJ-CYBMUJFWSA-N	-1	3	322.755	3.615	50	30		DHEAHM
CC(C(=O)[N-]Cc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F	ZINC000002871722	563913029	/nfs/dbraw/zinc/91/30/29/563913029.db2.gz	DUKCHTGOTBGJDP-UHFFFAOYSA-N	-1	3	317.204	3.573	50	30		DHEAHM
COc1cccc(/C=N/c2ccc([N+](=O)[O-])cc2Cl)c1[O-]	ZINC000003909402	181057254	/nfs/dbraw/zinc/05/72/54/181057254.db2.gz	DBEDMACPTGIBPQ-LZYBPNLTSA-N	-1	3	306.705	3.713	50	30		DHEAHM
COc1cc(/C=C/C(=O)c2cccc(Cl)c2)cc(OC)c1[O-]	ZINC000006647429	181364555	/nfs/dbraw/zinc/36/45/55/181364555.db2.gz	VVFPOQMEGJFMMF-VOTSOKGWSA-N	-1	3	318.756	3.959	50	30		DHEAHM
O=C1[N-]/C(=N\c2ccccc2)S[C@@H]1Cc1cccc(Cl)c1	ZINC000018251778	182100945	/nfs/dbraw/zinc/10/09/45/182100945.db2.gz	UVYFLECCDGWJNG-CQSZACIVSA-N	-1	3	316.813	3.802	50	30		DHEAHM
Cc1ccc([C@@H]2[N-]c3nonc3N=C3CC(C)(C)CC(=O)C32)cc1	ZINC000021146995	182266697	/nfs/dbraw/zinc/26/66/97/182266697.db2.gz	NPHBEXQRDHWWEW-HNNXBMFYSA-N	-1	3	324.384	3.600	50	30		DHEAHM
CCN(CC)c1ccc(C=C2C(=O)c3ccccc3C2=O)c([O-])c1	ZINC000000195241	563577238	/nfs/dbraw/zinc/57/72/38/563577238.db2.gz	NYALYXCMTVLMOD-UHFFFAOYSA-N	-1	3	321.376	3.701	50	30		DHEAHM
COc1cc(/C=C/C(=O)c2ccc(C)cc2C)cc(OC)c1[O-]	ZINC000008322586	563721361	/nfs/dbraw/zinc/72/13/61/563721361.db2.gz	ZUKDVARHZNZUBU-SOFGYWHQSA-N	-1	3	312.365	3.922	50	30		DHEAHM
Cc1noc(C)c1C(=O)[N-]c1ccccc1SCCC#N	ZINC000095953440	563932298	/nfs/dbraw/zinc/93/22/98/563932298.db2.gz	SAVZJSTZJZZHFL-UHFFFAOYSA-N	-1	3	301.371	3.550	50	30		DHEAHM
Cc1ccc2nc(C=C([O-])c3cc(C)ccc3C)c(=O)[nH]c2c1	ZINC000670416557	563938108	/nfs/dbraw/zinc/93/81/08/563938108.db2.gz	IDZGVDPPXPDZBO-YVLHZVERSA-N	-1	3	306.365	3.743	50	30		DHEAHM
COc1cc(/C=C2/Cc3c(cccc3O)C2=O)cc(Cl)c1[O-]	ZINC000096021583	1032766243	/nfs/dbraw/zinc/76/62/43/1032766243.db2.gz	QJGMQYPWWIHSLD-YHYXMXQVSA-N	-1	3	316.740	3.582	50	30		DHEAHM
CC(=O)Nc1ccc(C(=O)/C=C\c2ccc(F)c(F)c2)cc1[O-]	ZINC000096925143	185391851	/nfs/dbraw/zinc/39/18/51/185391851.db2.gz	LVOSYRVGOFISKE-CLTKARDFSA-N	-1	3	317.291	3.525	50	30		DHEAHM
COc1cccc(C(=O)/C=C/c2cc(Cl)c([O-])c(OC)c2)c1	ZINC000005128947	181207313	/nfs/dbraw/zinc/20/73/13/181207313.db2.gz	ALWREGRGPFKRKX-VOTSOKGWSA-N	-1	3	318.756	3.959	50	30		DHEAHM
COc1c([O-])cc(C=NNc2ccccc2)cc1Br	ZINC000005669975	181269507	/nfs/dbraw/zinc/26/95/07/181269507.db2.gz	ZNHWSUUGQQJLFI-CXUHLZMHSA-N	-1	3	321.174	3.609	50	30		DHEAHM
O=C1ON=C(c2ccccc2)/C1=C/c1c([O-])ccc2ccccc21	ZINC000019537679	182128979	/nfs/dbraw/zinc/12/89/79/182128979.db2.gz	SCGFSSUKRJWUTQ-ATVHPVEESA-N	-1	3	315.328	3.890	50	30		DHEAHM
CN1C(=O)c2ccccc2[C@@H]1[C@H]1CCCc2ccccc2/C1=N/[O-]	ZINC000102314331	256571889	/nfs/dbraw/zinc/57/18/89/256571889.db2.gz	YCMCSQQNSJVIAA-WSUGQWEGSA-N	-1	3	320.392	3.644	50	30		DHEAHM
CCCc1[n-]oc(=O)c1C=CC=CC=C1C(=O)ON=C1CCC	ZINC000025726906	521592373	/nfs/dbraw/zinc/59/23/73/521592373.db2.gz	CPHARWHMAGUXDW-PQWGHOHWSA-N	-1	3	316.357	3.541	50	30		DHEAHM
CC#C[P@@](=O)(OCC)[C@]([O-])(c1ccccc1)C(F)(F)F	ZINC000000523568	563664632	/nfs/dbraw/zinc/66/46/32/563664632.db2.gz	FKKZRWUDFFVIEL-MPBGBICISA-N	-1	3	306.220	3.689	50	30		DHEAHM
O=C(CCc1ccc(Cl)s1)Nc1nnc(C(F)(F)F)[n-]1	ZINC000051266421	563670837	/nfs/dbraw/zinc/67/08/37/563670837.db2.gz	RQLXTNWYXHJIGJ-UHFFFAOYSA-N	-1	3	324.715	3.759	50	30		DHEAHM
O=C(CCc1ccc(Cl)s1)Nc1nc(C(F)(F)F)n[n-]1	ZINC000051266421	563670839	/nfs/dbraw/zinc/67/08/39/563670839.db2.gz	RQLXTNWYXHJIGJ-UHFFFAOYSA-N	-1	3	324.715	3.759	50	30		DHEAHM
N#CC(C(=O)Nc1ccccc1Cl)=C([O-])C=Cc1ccccc1	ZINC000104257266	563672870	/nfs/dbraw/zinc/67/28/70/563672870.db2.gz	BKBMZANUFPDFBB-BMSUMIBZSA-N	-1	3	324.767	3.701	50	30		DHEAHM
N#Cc1cccc(N=Cc2cc(Br)ccc2[O-])c1	ZINC000252460499	563915191	/nfs/dbraw/zinc/91/51/91/563915191.db2.gz	FXBNNCOXFJBSSC-UHFFFAOYSA-N	-1	3	301.143	3.777	50	30		DHEAHM
O=C1c2cccc([O-])c2C/C1=C/c1cn2cc(Cl)ccc2n1	ZINC000096291619	563936158	/nfs/dbraw/zinc/93/61/58/563936158.db2.gz	JXMDVDBUDJIOCM-POHAHGRESA-N	-1	3	310.740	3.516	50	30		DHEAHM
Cc1c2c(ccc1[O-])C(=O)/C(=C\c1cn(C)c3ccccc13)O2	ZINC000008765504	563950707	/nfs/dbraw/zinc/95/07/07/563950707.db2.gz	ZXVZYOGISQVJTH-RQZCQDPDSA-N	-1	3	305.333	3.809	50	30	biogenic	DHEAHM
Cc1cn2c(/C=C3/Cc4c(cccc4[O-])C3=O)c(C)nc2s1	ZINC000096931962	185392623	/nfs/dbraw/zinc/39/26/23/185392623.db2.gz	BJLYSRGMVMRIBB-XFFZJAGNSA-N	-1	3	310.378	3.541	50	30		DHEAHM
CSc1n[n-]c(NC(=O)c2ccc(C(C)(C)C)cc2)c1C#N	ZINC000005237314	181219850	/nfs/dbraw/zinc/21/98/50/181219850.db2.gz	IBNHXHUWPBKQQV-UHFFFAOYSA-N	-1	3	314.414	3.553	50	30		DHEAHM
CSc1[n-]nc(NC(=O)c2ccc(C(C)(C)C)cc2)c1C#N	ZINC000005237314	181219852	/nfs/dbraw/zinc/21/98/52/181219852.db2.gz	IBNHXHUWPBKQQV-UHFFFAOYSA-N	-1	3	314.414	3.553	50	30		DHEAHM
Cc1nnc([N-]C(=O)c2sc(-c3ccsc3)nc2C)s1	ZINC000021630387	182281177	/nfs/dbraw/zinc/28/11/77/182281177.db2.gz	MUKRFNRVKCQOSP-UHFFFAOYSA-N	-1	3	322.440	3.976	50	30		DHEAHM
Cc1ocnc1C(=O)[N-]c1sc2c(c1C#N)[C@H](C)[C@@H](C)CC2	ZINC000297982620	132043543	/nfs/dbraw/zinc/04/35/43/132043543.db2.gz	XGICMBXHGQILTN-DTWKUNHWSA-N	-1	3	315.398	3.854	50	30		DHEAHM
Cc1ocnc1C(=O)[N-]c1sc2c(c1C#N)[C@@H](C)[C@H](C)CC2	ZINC000297982617	132043633	/nfs/dbraw/zinc/04/36/33/132043633.db2.gz	XGICMBXHGQILTN-BDAKNGLRSA-N	-1	3	315.398	3.854	50	30		DHEAHM
O=C([N-]c1ccc(F)cc1F)c1c(F)c(F)c(F)c(F)c1F	ZINC000002738968	563311674	/nfs/dbraw/zinc/31/16/74/563311674.db2.gz	ORWAJTLSYXGETC-UHFFFAOYSA-N	-1	3	323.167	3.913	50	30		DHEAHM
N=C([S-])NN=Cc1ccc(-c2cc(Cl)ccc2Cl)o1	ZINC000008579928	563348116	/nfs/dbraw/zinc/34/81/16/563348116.db2.gz	ADXFRNKHMYIVPJ-OMCISZLKSA-N	-1	3	314.197	3.832	50	30	aggregator	DHEAHM
COc1cccc(-c2cc(C#N)c([N-]C(=O)c3ccco3)o2)c1	ZINC000000144048	563572528	/nfs/dbraw/zinc/57/25/28/563572528.db2.gz	PRMDPCHBGMFKGY-UHFFFAOYSA-N	-1	3	308.293	3.672	50	30		DHEAHM
COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1[O-]	ZINC000000227171	563579699	/nfs/dbraw/zinc/57/96/99/563579699.db2.gz	NRVTZNKWYVNYOC-VXLYETTFSA-N	-1	3	312.394	3.963	50	30		DHEAHM
CCc1sc(C([O-])=C(C#N)C(=O)Nc2ccccc2)cc1C	ZINC000103504265	563668696	/nfs/dbraw/zinc/66/86/96/563668696.db2.gz	ODWLLYWCIPELLC-CYBMUJFWSA-N	-1	3	312.394	3.580	50	30		DHEAHM
COc1cc(Cl)cc(C=Nc2ccc3n[nH]cc3c2)c1[O-]	ZINC000252620027	563918333	/nfs/dbraw/zinc/91/83/33/563918333.db2.gz	LWEOILQNFNUSBW-UHFFFAOYSA-N	-1	3	301.733	3.681	50	30		DHEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1Cc1ccc(Cl)cc1Cl	ZINC000012338487	563928670	/nfs/dbraw/zinc/92/86/70/563928670.db2.gz	HLAWLTIZZHWOLT-UHFFFAOYSA-N	-1	3	307.180	3.761	50	30		DHEAHM
COc1cc(C(=O)/C=C/c2ccccc2OC(F)F)ccc1[O-]	ZINC000005156306	1032618619	/nfs/dbraw/zinc/61/86/19/1032618619.db2.gz	RUPYHJAREOWIIH-SOFGYWHQSA-N	-1	3	320.291	3.898	50	30		DHEAHM
CCCOc1ccc(C=NNc2cccc([N+](=O)[O-])c2)c([O-])c1	ZINC000254666786	1026232683	/nfs/dbraw/zinc/23/26/83/1026232683.db2.gz	FCHNELCENSWOQH-UHFFFAOYSA-N	-1	3	315.329	3.535	50	30	aggregator	DHEAHM
Cc1ccccc1/C=C1\S/C(=N\c2ccccc2[O-])NC1=O	ZINC000005756114	181281095	/nfs/dbraw/zinc/28/10/95/181281095.db2.gz	NFPGLZXZUVJJGX-GDNBJRDFSA-N	-1	3	310.378	3.592	50	30		DHEAHM
COc1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc(OC)c1[O-]	ZINC000006639649	181363789	/nfs/dbraw/zinc/36/37/89/181363789.db2.gz	CDOLMNSXSYNUQL-FPYGCLRLSA-N	-1	3	318.756	3.959	50	30		DHEAHM
O=C1[N-]/C(=N\c2ccccc2)S[C@H]1Cc1cccc(Cl)c1	ZINC000018251779	182101008	/nfs/dbraw/zinc/10/10/08/182101008.db2.gz	UVYFLECCDGWJNG-AWEZNQCLSA-N	-1	3	316.813	3.802	50	30		DHEAHM
O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)c1cccc([O-])c1	ZINC000020620681	182239058	/nfs/dbraw/zinc/23/90/58/182239058.db2.gz	SXVIOBCOHFLSOY-SNAWJCMRSA-N	-1	3	316.740	3.713	50	30		DHEAHM
C[C@H](CC(=O)Nc1nnc(C(F)(F)F)[n-]1)c1ccc(F)cc1	ZINC000058218400	184089691	/nfs/dbraw/zinc/08/96/91/184089691.db2.gz	VCAOVRLQXGVFAX-SSDOTTSWSA-N	-1	3	316.258	3.744	50	30		DHEAHM
C[C@H](CC(=O)Nc1nc(C(F)(F)F)n[n-]1)c1ccc(F)cc1	ZINC000058218400	184089692	/nfs/dbraw/zinc/08/96/92/184089692.db2.gz	VCAOVRLQXGVFAX-SSDOTTSWSA-N	-1	3	316.258	3.744	50	30		DHEAHM
N#Cc1ccccc1CSc1nc2ccc(F)cc2c(=O)[n-]1	ZINC000058289417	184100270	/nfs/dbraw/zinc/10/02/70/184100270.db2.gz	RSQIWWLSOVCUMH-UHFFFAOYSA-N	-1	3	311.341	3.638	50	30		DHEAHM
Cc1cc2c(c(C)c1Cl)C(=O)/C(=C/c1ccc([O-])c(O)c1)O2	ZINC000299738263	257256508	/nfs/dbraw/zinc/25/65/08/257256508.db2.gz	OWRSCONBBWYVIF-AUWJEWJLSA-N	-1	3	316.740	3.984	50	30		DHEAHM
COc1cccc2c(C)c(C([O-])=C(C#N)c3ccccn3)oc21	ZINC000071892398	184890556	/nfs/dbraw/zinc/89/05/56/184890556.db2.gz	INRWBDXGLVQXTH-CYBMUJFWSA-N	-1	3	306.321	3.635	50	30		DHEAHM
COc1cc(/C=C\C(=O)c2ccco2)cc(Br)c1[O-]	ZINC000035678948	521983672	/nfs/dbraw/zinc/98/36/72/521983672.db2.gz	SOHWGSPABHUONM-PLNGDYQASA-N	-1	3	323.142	3.652	50	30		DHEAHM
COc1cc(C(=O)/C=C\c2ccccc2OC(F)F)ccc1[O-]	ZINC000033474369	522051711	/nfs/dbraw/zinc/05/17/11/522051711.db2.gz	RUPYHJAREOWIIH-VURMDHGXSA-N	-1	3	320.291	3.898	50	30		DHEAHM
CCOC(=O)c1ccc(/N=C/c2cc(Cl)ccc2[O-])cc1	ZINC000000550369	563265946	/nfs/dbraw/zinc/26/59/46/563265946.db2.gz	LKEIACJDABSMIU-VCHYOVAHSA-N	-1	3	303.745	3.973	50	30		DHEAHM
N#CC(=C([O-])c1c[nH]nc1-c1cccc(Cl)c1)c1ccccn1	ZINC000155698769	563895497	/nfs/dbraw/zinc/89/54/97/563895497.db2.gz	GNKJDFDAMRILGJ-ZDUSSCGKSA-N	-1	3	322.755	3.615	50	30		DHEAHM
CCc1c(C(C)C)nc(N)c(C#N)c1-c1ccc([O-])c(OC)c1	ZINC000071747012	191020988	/nfs/dbraw/zinc/02/09/88/191020988.db2.gz	YARYCQUFEUGJNO-UHFFFAOYSA-N	-1	3	311.385	3.602	50	30		DHEAHM
[O-]c1ccc(Br)cc1/C=N/Cc1ccc(F)cc1	ZINC000005288117	181226236	/nfs/dbraw/zinc/22/62/36/181226236.db2.gz	ICOINKKTSVJVNA-RQZCQDPDSA-N	-1	3	308.150	3.913	50	30		DHEAHM
Cc1cc(C)c(C([O-])=Cc2nc3ccccc3[nH]c2=O)c(C)c1	ZINC000100112303	256560519	/nfs/dbraw/zinc/56/05/19/256560519.db2.gz	HDQRCXZIFUVSEK-YBEGLDIGSA-N	-1	3	306.365	3.743	50	30		DHEAHM
[O-]c1cccc(/C=N/c2ccc(I)cc2)c1	ZINC000000065941	563212443	/nfs/dbraw/zinc/21/24/43/563212443.db2.gz	QDVZOINZHCGOPO-OQLLNIDSSA-N	-1	3	323.133	3.747	50	30		DHEAHM
COc1cc(Br)cc(/C=N\c2ccccc2)c1[O-]	ZINC000100296874	563548979	/nfs/dbraw/zinc/54/89/79/563548979.db2.gz	ATCUYZPXIHPUEG-SXGWCWSVSA-N	-1	3	306.159	3.914	50	30		DHEAHM
COc1ccc(-c2cc(C#N)c([N-]C(=O)c3ccco3)o2)cc1	ZINC000000144045	563572825	/nfs/dbraw/zinc/57/28/25/563572825.db2.gz	SGTMDYOWQLMZBR-UHFFFAOYSA-N	-1	3	308.293	3.672	50	30		DHEAHM
N#CC(=C([O-])C=Cc1ccc(OC(F)F)cc1)c1ccccn1	ZINC000049456887	563701795	/nfs/dbraw/zinc/70/17/95/563701795.db2.gz	PMJDKMCBGHJUGZ-DEBLGDTFSA-N	-1	3	314.291	3.573	50	30		DHEAHM
CC1=NN([C@@H](C#N)c2cc(Br)ccc2[O-])C(C)(C)C1	ZINC000004770780	181149951	/nfs/dbraw/zinc/14/99/51/181149951.db2.gz	PKQFACGXFCBGTQ-LBPRGKRZSA-N	-1	3	322.206	3.580	50	30		DHEAHM
Cc1nc(-c2ccccc2)c(C(=O)[N-]c2nncs2)s1	ZINC000021216378	333419129	/nfs/dbraw/zinc/41/91/29/333419129.db2.gz	OLAHPRCMTRSHDK-UHFFFAOYSA-N	-1	3	302.384	3.606	50	30		DHEAHM
O=C(CCc1ccccc1Cl)Nc1nnc(C(F)(F)F)[n-]1	ZINC000026252803	527586739	/nfs/dbraw/zinc/58/67/39/527586739.db2.gz	RVZCPHMAXCKBES-UHFFFAOYSA-N	-1	3	318.686	3.698	50	30		DHEAHM
O=C(CCc1ccccc1Cl)Nc1nc(C(F)(F)F)n[n-]1	ZINC000026252803	527586744	/nfs/dbraw/zinc/58/67/44/527586744.db2.gz	RVZCPHMAXCKBES-UHFFFAOYSA-N	-1	3	318.686	3.698	50	30		DHEAHM
COc1cccc2c(C)c(C([O-])=C(C#N)c3ccccn3)oc21	ZINC000071892396	563321332	/nfs/dbraw/zinc/32/13/32/563321332.db2.gz	INRWBDXGLVQXTH-ZDUSSCGKSA-N	-1	3	306.321	3.635	50	30		DHEAHM
O=[N+]([O-])c1ccc(COc2ccc(/C=N/[O-])cc2Cl)cc1	ZINC000006926355	563335068	/nfs/dbraw/zinc/33/50/68/563335068.db2.gz	ROBAUYJQGQUWOH-LZYBPNLTSA-N	-1	3	306.705	3.635	50	30		DHEAHM
[O-]/N=C/c1ccc(OCc2ccccc2)c(Br)c1	ZINC000100482859	563550838	/nfs/dbraw/zinc/55/08/38/563550838.db2.gz	SZVLOIZHANQTKJ-CXUHLZMHSA-N	-1	3	306.159	3.836	50	30		DHEAHM
N#CC(C(=O)Nc1ccccc1)=C([O-])C=Cc1cccc(Cl)c1	ZINC000104257317	563672897	/nfs/dbraw/zinc/67/28/97/563672897.db2.gz	KWNLPVKNVBALGT-ZBTGYSDGSA-N	-1	3	324.767	3.701	50	30		DHEAHM
CC[C@@H]1CCc2c(C#N)c([N-]C(=O)c3cc(C)on3)sc2C1	ZINC000013327309	563929504	/nfs/dbraw/zinc/92/95/04/563929504.db2.gz	PNKFIZHTBKFPOA-SNVBAGLBSA-N	-1	3	315.398	3.683	50	30		DHEAHM
N#Cc1c([N-]C(=O)c2c(F)cccc2F)sc2c1CCC2	ZINC000002763823	563940755	/nfs/dbraw/zinc/94/07/55/563940755.db2.gz	BAZUIDRBOPJQAK-UHFFFAOYSA-N	-1	3	304.321	3.639	50	30		DHEAHM
COc1ccc(/C=C2\C(=O)c3c(c(F)ccc3[O-])[C@@H]2C)cc1O	ZINC000014185610	1022301294	/nfs/dbraw/zinc/30/12/94/1022301294.db2.gz	GOXZWJAFVXQRFV-MDXIRLPMSA-N	-1	3	314.312	3.629	50	30		DHEAHM
[O-]c1ccc(/C=N/c2ccc(I)cc2)cc1	ZINC000000261124	180741158	/nfs/dbraw/zinc/74/11/58/180741158.db2.gz	AJWBDITZFCJUCU-OQLLNIDSSA-N	-1	3	323.133	3.747	50	30		DHEAHM
COc1ccc(/C=N/c2ccc(Br)cc2)cc1[O-]	ZINC000000046342	563211879	/nfs/dbraw/zinc/21/18/79/563211879.db2.gz	SRPCNVXQTNEVPU-CXUHLZMHSA-N	-1	3	306.159	3.914	50	30		DHEAHM
CCN(CC)c1ccc(C=Nc2ccc3n[nH]cc3c2)c([O-])c1	ZINC000000298430	563237259	/nfs/dbraw/zinc/23/72/59/563237259.db2.gz	QLFYDSCHOCENKV-YBFXNURJSA-N	-1	3	308.385	3.865	50	30		DHEAHM
CCOc1ccc2nc(/N=C/c3ccc([O-])cc3O)sc2c1	ZINC000100816375	563602755	/nfs/dbraw/zinc/60/27/55/563602755.db2.gz	BBMHHHMXIJPOEJ-RQZCQDPDSA-N	-1	3	314.366	3.857	50	30		DHEAHM
CCOc1ccc2nc(/N=C/c3ccc(O)cc3[O-])sc2c1	ZINC000100816375	563602758	/nfs/dbraw/zinc/60/27/58/563602758.db2.gz	BBMHHHMXIJPOEJ-RQZCQDPDSA-N	-1	3	314.366	3.857	50	30		DHEAHM
CCOc1ccc(C=Nc2nc3ccccc3n2CC)c([O-])c1	ZINC000252628250	563610631	/nfs/dbraw/zinc/61/06/31/563610631.db2.gz	SLTLYWVMYPEWRZ-UHFFFAOYSA-N	-1	3	309.369	3.911	50	30		DHEAHM
Cc1ccc2cc(C([O-])=C(C#N)c3ccc(F)cn3)ccc2n1	ZINC000097230065	563937787	/nfs/dbraw/zinc/93/77/87/563937787.db2.gz	HMJPYXCROGFYSC-HNNXBMFYSA-N	-1	3	305.312	3.567	50	30		DHEAHM
CCOc1cccc(/C=N/c2sc3c(c2C#N)CCC3)c1[O-]	ZINC000004150733	563945287	/nfs/dbraw/zinc/94/52/87/563945287.db2.gz	MMKNBRNEVYHEFU-VXLYETTFSA-N	-1	3	312.394	3.963	50	30		DHEAHM
COc1ccccc1NN=Cc1cc(Br)ccc1[O-]	ZINC000095482111	185373821	/nfs/dbraw/zinc/37/38/21/185373821.db2.gz	ZYNYSKGNMQJIMV-CXUHLZMHSA-N	-1	3	321.174	3.609	50	30		DHEAHM
CC(C)c1ncc(C(=O)[N-]c2sc3c(c2C#N)CCC3)s1	ZINC000095430930	185363090	/nfs/dbraw/zinc/36/30/90/185363090.db2.gz	JESGXPGWGOWUKO-UHFFFAOYSA-N	-1	3	317.439	3.941	50	30		DHEAHM
N#Cc1c(N)nc2c(c1-c1ccsc1)Cc1c-2cccc1[O-]	ZINC000071750856	191021902	/nfs/dbraw/zinc/02/19/02/191021902.db2.gz	JWWJVFLEEYXKQS-UHFFFAOYSA-N	-1	3	305.362	3.541	50	30		DHEAHM
Cc1nc(Cl)cc(N=NCc2c([O-])ccc3ccccc32)n1	ZINC000004947071	181177789	/nfs/dbraw/zinc/17/77/89/181177789.db2.gz	QKTBAGPZUFKLKD-GIJQJNRQSA-N	-1	3	312.760	3.743	50	30		DHEAHM
COc1ccc(C=CC(=O)c2c(C)nc3ccccc3c2[O-])cc1	ZINC000017146603	182076949	/nfs/dbraw/zinc/07/69/49/182076949.db2.gz	HHQGHNOKEFJUFE-FMIVXFBMSA-N	-1	3	319.360	3.741	50	30	biogenic	DHEAHM
[O-]c1ccc(Br)cc1/C=N/c1ccc2c(c1)OCO2	ZINC000018196279	182098160	/nfs/dbraw/zinc/09/81/60/182098160.db2.gz	FVGCOJWXUJZJRX-FRKPEAEDSA-N	-1	3	320.142	3.634	50	30		DHEAHM
C[C@@H](CC(=O)Nc1nnc(C(F)(F)F)[n-]1)c1ccc(F)cc1	ZINC000058218399	184089847	/nfs/dbraw/zinc/08/98/47/184089847.db2.gz	VCAOVRLQXGVFAX-ZETCQYMHSA-N	-1	3	316.258	3.744	50	30		DHEAHM
C[C@@H](CC(=O)Nc1nc(C(F)(F)F)n[n-]1)c1ccc(F)cc1	ZINC000058218399	184089849	/nfs/dbraw/zinc/08/98/49/184089849.db2.gz	VCAOVRLQXGVFAX-ZETCQYMHSA-N	-1	3	316.258	3.744	50	30		DHEAHM
Cc1cc2c(c(C)c1)NC(=O)C2=N[N-]c1ncnc2sccc21	ZINC000061458298	184171477	/nfs/dbraw/zinc/17/14/77/184171477.db2.gz	QMDQNPRYZSSVSR-UHFFFAOYSA-N	-1	3	323.381	3.726	50	30		DHEAHM
CC#C[P@](=O)(OCC)[C@@]([O-])(c1ccccc1)C(F)(F)F	ZINC000000523565	563664526	/nfs/dbraw/zinc/66/45/26/563664526.db2.gz	FKKZRWUDFFVIEL-YUNKPMOVSA-N	-1	3	306.220	3.689	50	30		DHEAHM
N#CCc1ccc(/N=C/c2cc(Br)ccc2[O-])cc1	ZINC000000067107	563212853	/nfs/dbraw/zinc/21/28/53/563212853.db2.gz	SFWKIXVREHSUAF-VCHYOVAHSA-N	-1	3	315.170	3.971	50	30		DHEAHM
Cc1nn(C)c(Nc2ccccc2)c1/N=C/c1ccccc1[O-]	ZINC000003149747	563638094	/nfs/dbraw/zinc/63/80/94/563638094.db2.gz	LIBMLBVIUHQAAH-XDHOZWIPSA-N	-1	3	306.369	3.928	50	30		DHEAHM
CCc1ccc(NC(=O)C(C#N)=C([O-])c2ccc(C)s2)cc1	ZINC000103504525	563668859	/nfs/dbraw/zinc/66/88/59/563668859.db2.gz	KDMXYHAXLFGMCX-AWEZNQCLSA-N	-1	3	312.394	3.580	50	30		DHEAHM
CSc1ccc(C#N)cc1[N-]C(=O)c1cccnc1Cl	ZINC000001383048	563814342	/nfs/dbraw/zinc/81/43/42/563814342.db2.gz	LEWDWJQUIJMUEO-UHFFFAOYSA-N	-1	3	303.774	3.581	50	30		DHEAHM
COc1ccc(/C=C2\C(=O)c3c(c(F)ccc3[O-])[C@H]2C)cc1O	ZINC000101007510	1025085980	/nfs/dbraw/zinc/08/59/80/1025085980.db2.gz	GOXZWJAFVXQRFV-MKVDPYIPSA-N	-1	3	314.312	3.629	50	30		DHEAHM
COc1cc(/C=C\C(=O)c2ccc(F)c(F)c2)cc(OC)c1[O-]	ZINC000096765417	185386634	/nfs/dbraw/zinc/38/66/34/185386634.db2.gz	KWCOCUPQACWWDG-UTCJRWHESA-N	-1	3	320.291	3.584	50	30		DHEAHM
COc1cc(/C=C2/COc3ccccc3C2=O)cc(Cl)c1[O-]	ZINC000096767444	185386968	/nfs/dbraw/zinc/38/69/68/185386968.db2.gz	KOGQCQCJNYFJBU-WDZFZDKYSA-N	-1	3	316.740	3.713	50	30		DHEAHM
Cc1onc(-c2ccccc2)c1C(=O)[N-]c1sccc1C#N	ZINC000003403546	181015692	/nfs/dbraw/zinc/01/56/92/181015692.db2.gz	FROCLGHCSHTAGA-UHFFFAOYSA-N	-1	3	309.350	3.836	50	30		DHEAHM
Cc1ncc(CO)c(/C=N/c2ccc(Cl)cc2Cl)c1[O-]	ZINC000005110562	181204645	/nfs/dbraw/zinc/20/46/45/181204645.db2.gz	KUUNPBGPABAYHH-NGYBGAFCSA-N	-1	3	311.168	3.645	50	30		DHEAHM
N#Cc1c([N-]C(=O)C(F)(F)F)sc2c1CCCCCC2	ZINC000005382531	181237068	/nfs/dbraw/zinc/23/70/68/181237068.db2.gz	GPKRACQNHJIJSM-UHFFFAOYSA-N	-1	3	302.321	3.780	50	30		DHEAHM
N#Cc1c2[n-]c3ccccc3nc-2sc2ccccc2nc1N	ZINC000005731767	257233848	/nfs/dbraw/zinc/23/38/48/257233848.db2.gz	PRRAUNOCURRIGH-JTQLQIEISA-N	-1	3	317.377	3.791	50	30		DHEAHM
N#Cc1c2nc3ccccc3nc2sc2ccccc2[n-]c1N	ZINC000005731767	257233851	/nfs/dbraw/zinc/23/38/51/257233851.db2.gz	PRRAUNOCURRIGH-JTQLQIEISA-N	-1	3	317.377	3.791	50	30		DHEAHM
O=C1c2cc(Br)ccc2O/C1=C\c1ccc([O-])cc1	ZINC000039842229	527120875	/nfs/dbraw/zinc/12/08/75/527120875.db2.gz	PXESETWNORAGHH-AUWJEWJLSA-N	-1	3	317.138	3.771	50	30		DHEAHM
O=C1[N-]/C(=N\c2ccc(Cl)cc2)S[C@@H]1Cc1ccccc1	ZINC000013476747	563382119	/nfs/dbraw/zinc/38/21/19/563382119.db2.gz	GVEAYMMCIZSWDL-CQSZACIVSA-N	-1	3	316.813	3.802	50	30		DHEAHM
COc1cc(Br)cc(/C=N/c2ccccc2[O-])c1O	ZINC000100859858	563454693	/nfs/dbraw/zinc/45/46/93/563454693.db2.gz	LXEZZOHHRFIFHF-LZYBPNLTSA-N	-1	3	322.158	3.620	50	30		DHEAHM
Cn1c2ccccc2s/c1=N\N=C\c1cc(Cl)ccc1[O-]	ZINC000100891310	563554296	/nfs/dbraw/zinc/55/42/96/563554296.db2.gz	SIICSJZQMSGWQS-JTWUEKBUSA-N	-1	3	317.801	3.534	50	30		DHEAHM
Cc1ccc(C([O-])=C(C#N)C(=O)Nc2ccccc2Cl)s1	ZINC000103504369	563668790	/nfs/dbraw/zinc/66/87/90/563668790.db2.gz	NPIHFZWRNYNVBA-SNVBAGLBSA-N	-1	3	318.785	3.671	50	30		DHEAHM
O=C1c2cccc([O-])c2C/C1=C/c1c(Cl)nc2sccn12	ZINC000025889948	563820187	/nfs/dbraw/zinc/82/01/87/563820187.db2.gz	VTHCXOFPVVLPKQ-FPLPWBNLSA-N	-1	3	316.769	3.577	50	30		DHEAHM
CCc1noc(C)c1C(=O)[N-]c1sc2c(c1C#N)CCCC2	ZINC000013327287	563929428	/nfs/dbraw/zinc/92/94/28/563929428.db2.gz	OAYWULQFILPAFJ-UHFFFAOYSA-N	-1	3	315.398	3.610	50	30		DHEAHM
N#Cc1ccc(C/N=C/c2cc(Br)ccc2[O-])cc1	ZINC000001045199	180842916	/nfs/dbraw/zinc/84/29/16/180842916.db2.gz	ZEMVQDHBESIRQO-VCHYOVAHSA-N	-1	3	315.170	3.645	50	30		DHEAHM
Cc1noc(C)c1C(=O)[N-]c1sc2c(c1C#N)CCCCC2	ZINC000016602717	182051647	/nfs/dbraw/zinc/05/16/47/182051647.db2.gz	VRHIKGXCRMCSGL-UHFFFAOYSA-N	-1	3	315.398	3.746	50	30		DHEAHM
CCN(CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccccc1)O2	ZINC000022625605	182329053	/nfs/dbraw/zinc/32/90/53/182329053.db2.gz	YMMUVWQKDJFTGY-PDGQHHTCSA-N	-1	3	323.392	3.850	50	30		DHEAHM
[O-]c1ccccc1/C=N/c1ccccc1I	ZINC000002170778	257214127	/nfs/dbraw/zinc/21/41/27/257214127.db2.gz	WSJDEXMBMDWHMR-OQLLNIDSSA-N	-1	3	323.133	3.747	50	30		DHEAHM
Cc1cc2c(c([O-])c1)C(=O)/C(=C/c1cn(C)c3ccccc13)O2	ZINC000011865316	563600520	/nfs/dbraw/zinc/60/05/20/563600520.db2.gz	AGXZKUFPDAADJW-MFOYZWKCSA-N	-1	3	305.333	3.809	50	30	biogenic	DHEAHM
CCc1ccc(NC(=O)C(C#N)=C([O-])c2ccc(C)s2)cc1	ZINC000103504529	563668802	/nfs/dbraw/zinc/66/88/02/563668802.db2.gz	KDMXYHAXLFGMCX-CQSZACIVSA-N	-1	3	312.394	3.580	50	30		DHEAHM
N#CC(C(=O)Nc1ccccc1Cl)=C([O-])C=Cc1ccccc1	ZINC000103504384	563668969	/nfs/dbraw/zinc/66/89/69/563668969.db2.gz	BKBMZANUFPDFBB-PLSXKVAHSA-N	-1	3	324.767	3.701	50	30		DHEAHM
O=C(/C=C\c1c(Cl)cccc1Cl)c1ccccc(=O)c1[O-]	ZINC000230190571	563941969	/nfs/dbraw/zinc/94/19/69/563941969.db2.gz	BCNCPIFFTXXGRR-HJWRWDBZSA-N	-1	3	321.159	3.955	50	30		DHEAHM
Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1ccc(C)cc1[O-]	ZINC000069485696	563952995	/nfs/dbraw/zinc/95/29/95/563952995.db2.gz	XZCFYYLTAAIGQP-UHFFFAOYSA-N	-1	3	321.336	3.517	50	30		DHEAHM
COc1cc(/C=C/C(=O)c2ccc(C#N)cc2)cc(Cl)c1[O-]	ZINC000016406070	182044241	/nfs/dbraw/zinc/04/42/41/182044241.db2.gz	LLGFYTRAHLIGJC-QPJJXVBHSA-N	-1	3	313.740	3.822	50	30		DHEAHM
O=C(/C=C(\NCc1ccccc1)c1ccccc1[O-])C(F)(F)F	ZINC000016956908	182066753	/nfs/dbraw/zinc/06/67/53/182066753.db2.gz	RYAFWZQXQBHJJF-UVTDQMKNSA-N	-1	3	321.298	3.654	50	30		DHEAHM
C=CCc1ccccc1OCc1n[n-]c(=S)n1-c1ccccc1	ZINC000005816991	257265932	/nfs/dbraw/zinc/26/59/32/257265932.db2.gz	ZQXVSCXMEDECKG-UHFFFAOYSA-N	-1	3	323.421	3.864	50	30		DHEAHM
C/C(=N/N=C(/C)c1cc(F)ccc1O)c1cc(F)ccc1[O-]	ZINC000003913596	518449785	/nfs/dbraw/zinc/44/97/85/518449785.db2.gz	JYOQBINFNVKERP-QJUDHZBZSA-N	-1	3	304.296	3.609	50	30		DHEAHM
CCc1cc(C#N)c([N-]C(=O)c2cc(C(C)(C)C)on2)s1	ZINC000266089336	523746156	/nfs/dbraw/zinc/74/61/56/523746156.db2.gz	WDVLUTJJRLRWFN-UHFFFAOYSA-N	-1	3	303.387	3.720	50	30		DHEAHM
Cc1c2ccccc2oc1C(=O)Nc1cccc(-c2nnn[n-]2)c1	ZINC000034066578	525977138	/nfs/dbraw/zinc/97/71/38/525977138.db2.gz	OVUBUAZUZUUMKK-UHFFFAOYSA-N	-1	3	319.324	3.558	50	30		DHEAHM
Cc1c2ccccc2oc1C(=O)Nc1cccc(-c2nn[n-]n2)c1	ZINC000034066578	525977147	/nfs/dbraw/zinc/97/71/47/525977147.db2.gz	OVUBUAZUZUUMKK-UHFFFAOYSA-N	-1	3	319.324	3.558	50	30		DHEAHM
Cc1nc(-c2ccsc2)sc1C(=O)[N-]c1nncs1	ZINC000021215207	563327406	/nfs/dbraw/zinc/32/74/06/563327406.db2.gz	HVIOAFULTHRYBT-UHFFFAOYSA-N	-1	3	308.413	3.668	50	30		DHEAHM
O=C1[N-]/C(=N\c2ccccc2)S[C@@H]1Cc1ccccc1Cl	ZINC000005593934	563330174	/nfs/dbraw/zinc/33/01/74/563330174.db2.gz	RSAJGEYVHZOYDY-CQSZACIVSA-N	-1	3	316.813	3.802	50	30		DHEAHM
[O-]c1ccc2ccccc2c1C=NN=c1[nH]c2ccccc2[nH]1	ZINC000013134314	563378641	/nfs/dbraw/zinc/37/86/41/563378641.db2.gz	JEINIJSRWOMIBR-YBFXNURJSA-N	-1	3	302.337	3.868	50	30		DHEAHM
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C(=C[O-])c1ccccc1	ZINC000245239287	563780531	/nfs/dbraw/zinc/78/05/31/563780531.db2.gz	HFGGIUMQUFGSLF-DDBAPUKQSA-N	-1	3	302.414	3.973	50	30		DHEAHM
N#Cc1c2c(sc1[N-]C(=O)c1cc(C3CC3)on1)CCCC2	ZINC000002497984	563886822	/nfs/dbraw/zinc/88/68/22/563886822.db2.gz	SVFVOOTWOKGWMU-UHFFFAOYSA-N	-1	3	313.382	3.616	50	30		DHEAHM
O=C1C=C(c2c([O-])ccc3ccccc32)c2ccccc2C1=O	ZINC000001674769	563924865	/nfs/dbraw/zinc/92/48/65/563924865.db2.gz	CEFYNLRCBQRIBG-UHFFFAOYSA-N	-1	3	300.313	3.743	50	30		DHEAHM
Cc1cccc(-c2cc(-c3ccc([O-])c(O)c3)c(C#N)c(N)n2)c1	ZINC000067895486	563928470	/nfs/dbraw/zinc/92/84/70/563928470.db2.gz	VFNOGFDHZVXGOL-UHFFFAOYSA-N	-1	3	317.348	3.589	50	30		DHEAHM
N#C[C@H]([N-]C(=O)CC(F)(F)F)c1ccc(Cl)c(Cl)c1	ZINC000068454547	563951138	/nfs/dbraw/zinc/95/11/38/563951138.db2.gz	RFSTWZUBAQGQPC-VIFPVBQESA-N	-1	3	311.090	3.627	50	30		DHEAHM
Cc1ccc(/C=C2\S/C(=N\c3ccccc3[O-])NC2=O)cc1	ZINC000005698446	181274230	/nfs/dbraw/zinc/27/42/30/181274230.db2.gz	YKCQZWYPHHVRRP-GDNBJRDFSA-N	-1	3	310.378	3.592	50	30		DHEAHM
[O-]/N=C/c1ccc(OCc2ccc(Br)cc2)cc1	ZINC000018251327	182100982	/nfs/dbraw/zinc/10/09/82/182100982.db2.gz	CVCICBPEMROIGO-CXUHLZMHSA-N	-1	3	306.159	3.836	50	30		DHEAHM
COc1ccc(C/N=C/c2cc(Cl)ccc2[O-])c(OC)c1	ZINC000044835575	183441210	/nfs/dbraw/zinc/44/12/10/183441210.db2.gz	YFLUBNANPHIHRF-VCHYOVAHSA-N	-1	3	305.761	3.682	50	30		DHEAHM
Cc1oc(-c2ccccc2)nc1CC(=O)Nc1ncccc1[O-]	ZINC000029192966	257269531	/nfs/dbraw/zinc/26/95/31/257269531.db2.gz	PTKFVOWAAYIKCW-UHFFFAOYSA-N	-1	3	309.325	3.581	50	30		DHEAHM
COc1cc(C(=O)/C=C\c2ccc(OC(F)F)cc2)ccc1[O-]	ZINC000033474373	522051621	/nfs/dbraw/zinc/05/16/21/522051621.db2.gz	UCCQADKHTBHMAX-YWEYNIOJSA-N	-1	3	320.291	3.898	50	30		DHEAHM
COc1cccc(/C=N/c2sc3c(c2C#N)CCCC3)c1[O-]	ZINC000000063812	563212578	/nfs/dbraw/zinc/21/25/78/563212578.db2.gz	GZJNAMHXJFCUNA-VXLYETTFSA-N	-1	3	312.394	3.963	50	30		DHEAHM
CCCCOc1c(Br)cc(/C=N/[O-])cc1OCC	ZINC000011893682	563601084	/nfs/dbraw/zinc/60/10/84/563601084.db2.gz	QJNADSGVMFOGFF-OQLLNIDSSA-N	-1	3	316.195	3.835	50	30		DHEAHM
CC(=NN=c1[nH]c2ccccc2n1C)c1cc(Cl)ccc1[O-]	ZINC000252589659	563917241	/nfs/dbraw/zinc/91/72/41/563917241.db2.gz	AMBQTANXFXVPFH-UHFFFAOYSA-N	-1	3	314.776	3.768	50	30		DHEAHM
CC(=NNc1nc2ccccc2n1C)c1cc(Cl)ccc1[O-]	ZINC000252589659	563917243	/nfs/dbraw/zinc/91/72/43/563917243.db2.gz	AMBQTANXFXVPFH-UHFFFAOYSA-N	-1	3	314.776	3.768	50	30		DHEAHM
CCCc1cc(C(=O)[N-]c2sc(C)c(CC)c2C#N)no1	ZINC000002498068	563938221	/nfs/dbraw/zinc/93/82/21/563938221.db2.gz	NFGZXLFTJJKPHE-UHFFFAOYSA-N	-1	3	303.387	3.683	50	30	aggregator	DHEAHM