smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nc(-c2nc[nH]n2)sc1C([O-])=C(C#N)c1ccccn1	ZINC000076016898	355119798	/nfs/dbraw/zinc/11/97/98/355119798.db2.gz	SDUAIPHAUQALSP-VIFPVBQESA-N	-1	3	310.342	2.122	50	30		DEEAHM
Cc1cccc(S(=O)(=O)N(C)c2ccc([O-])cc2)c1C#N	ZINC000194208866	356235519	/nfs/dbraw/zinc/23/55/19/356235519.db2.gz	RCGPBGHWXWGGHW-UHFFFAOYSA-N	-1	3	302.355	2.397	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC1CCCCC1	ZINC000009953542	401767543	/nfs/dbraw/zinc/76/75/43/401767543.db2.gz	DBKAMCVXWVJPQE-UHFFFAOYSA-N	-1	3	301.390	2.245	50	30		DEEAHM
COc1cccc(NC(=O)C(C#N)=C([O-])c2cc(C3CC3)[nH]n2)c1	ZINC000103503684	424848458	/nfs/dbraw/zinc/84/84/58/424848458.db2.gz	DBJYLUYVAGGQTA-ZDUSSCGKSA-N	-1	3	324.340	2.257	50	30		DEEAHM
COCc1cccc(C([O-])=C(C#N)C(=O)Nc2ccccn2)c1	ZINC000058265366	523033748	/nfs/dbraw/zinc/03/37/48/523033748.db2.gz	FMIRHWRCQGVKGU-AWEZNQCLSA-N	-1	3	309.325	2.189	50	30		DEEAHM
N#Cc1c2ccccc2[nH]c1[N-]S(=O)(=O)CCOCC1CC1	ZINC000585129682	790325707	/nfs/dbraw/zinc/32/57/07/790325707.db2.gz	RRFHZXKLEFCEHC-UHFFFAOYSA-N	-1	3	319.386	2.208	50	30		DEEAHM
N#Cc1ccccc1C=CC(=O)Nc1nc(-c2ccccc2)n[n-]1	ZINC000096930948	355701124	/nfs/dbraw/zinc/70/11/24/355701124.db2.gz	PHOXBPURVNFIKF-KHPPLWFESA-N	-1	3	315.336	2.417	50	30		DEEAHM
N#Cc1ccc(S(=O)(=O)[N-]CCC(F)(F)F)c(Cl)c1	ZINC000097235903	193696095	/nfs/dbraw/zinc/69/60/95/193696095.db2.gz	XBYPTPXDGHJZAU-UHFFFAOYSA-N	-1	3	312.700	2.442	50	30		DEEAHM
Cc1ccc(S(=O)(=O)N/N=C\c2ccccc2[O-])c(C)c1	ZINC000017031051	401820036	/nfs/dbraw/zinc/82/00/36/401820036.db2.gz	UPBKWCNKRGKOTJ-YBEGLDIGSA-N	-1	3	304.371	2.321	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCCc1ccccc1	ZINC000017357530	401820886	/nfs/dbraw/zinc/82/08/86/401820886.db2.gz	OLRIUCNGIUOWGK-UHFFFAOYSA-N	-1	3	323.396	2.155	50	30		DEEAHM
COc1cc(/C=C\C(=O)c2cn(C)nc2C)cc(OC)c1[O-]	ZINC000096309006	402076786	/nfs/dbraw/zinc/07/67/86/402076786.db2.gz	CMZYFRBXZYITIE-WAYWQWQTSA-N	-1	3	302.330	2.347	50	30		DEEAHM
CN(CC(=O)Nc1cc(Cl)ccc1[O-])c1ccc(C#N)cn1	ZINC000096456290	402091416	/nfs/dbraw/zinc/09/14/16/402091416.db2.gz	KOHWHNGPNIGHBE-UHFFFAOYSA-N	-1	3	316.748	2.387	50	30		DEEAHM
CCc1ccc2occ(C(=O)N[C@H]3CCCN([O-])C3=O)c2c1	ZINC000408518771	529732453	/nfs/dbraw/zinc/73/24/53/529732453.db2.gz	YZKQTTSOWJPLMH-ZDUSSCGKSA-N	-1	3	302.330	2.105	50	30		DEEAHM
CS[C@H]1CC[C@@H]([N-]S(=O)(=O)c2cccc(F)c2C#N)C1	ZINC000095433258	185363885	/nfs/dbraw/zinc/36/38/85/185363885.db2.gz	JTLAKGRPRAQTFR-ZJUUUORDSA-N	-1	3	314.407	2.260	50	30		DEEAHM
N#Cc1ccc(CNC(=O)c2c[n-]c3ccccc3c2=O)c(F)c1	ZINC000075584301	355094817	/nfs/dbraw/zinc/09/48/17/355094817.db2.gz	SMZZNIFSFWZUJJ-UHFFFAOYSA-N	-1	3	321.311	2.469	50	30		DEEAHM
C=CCOc1ccc([C@H]2CC(=O)Nc3nc(C)[n-]c(=O)c32)cc1	ZINC000017028630	182068372	/nfs/dbraw/zinc/06/83/72/182068372.db2.gz	WIEMZXKMXUVPOZ-CYBMUJFWSA-N	-1	3	311.341	2.117	50	30		DEEAHM
N#Cc1ccc(NCC[N-]S(=O)(=O)c2cccs2)cc1	ZINC000120034936	195083400	/nfs/dbraw/zinc/08/34/00/195083400.db2.gz	LXIIIXXMTPVTDB-UHFFFAOYSA-N	-1	3	307.400	2.010	50	30		DEEAHM
COc1ccc(/N=C/c2c([O-])c(C)ncc2CO)cc1OC	ZINC000005110625	401728915	/nfs/dbraw/zinc/72/89/15/401728915.db2.gz	YQXAXVGJBYJGJA-QGMBQPNBSA-N	-1	3	302.330	2.356	50	30		DEEAHM
COc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc(Cl)c1[O-]	ZINC000006857145	401733403	/nfs/dbraw/zinc/73/34/03/401733403.db2.gz	PLXZYQJYYGNOPF-GFCCVEGCSA-N	-1	3	310.737	2.271	50	30		DEEAHM
COc1cc(/C=N/[O-])cc(I)c1OC	ZINC000000302953	401694070	/nfs/dbraw/zinc/69/40/70/401694070.db2.gz	XWSRLDIBKGPNKA-VZUCSPMQSA-N	-1	3	307.087	2.117	50	30		DEEAHM
N#Cc1ccc(C=CC(=O)Nc2nc(-c3ccccc3)n[n-]2)cc1	ZINC000008704857	401755281	/nfs/dbraw/zinc/75/52/81/401755281.db2.gz	YHCVFVGQRMQCDJ-ZHACJKMWSA-N	-1	3	315.336	2.417	50	30		DEEAHM
Cc1c(C#N)c([N-]C(=O)c2ccco2)sc1C(=O)N(C)C	ZINC000017030918	401820257	/nfs/dbraw/zinc/82/02/57/401820257.db2.gz	ZMCCWHZPDNMGPM-UHFFFAOYSA-N	-1	3	303.343	2.475	50	30		DEEAHM
Cc1nnc(-c2ccccc2)c(=O)n1/N=C/c1ccccc1[O-]	ZINC000027525449	401845988	/nfs/dbraw/zinc/84/59/88/401845988.db2.gz	BOXRAFFNVRSRMI-WOJGMQOQSA-N	-1	3	306.325	2.202	50	30		DEEAHM
N#Cc1ccc(C(=O)[N-]c2n[nH]c(Cc3ccc(F)cc3)n2)nc1	ZINC000097237373	402119222	/nfs/dbraw/zinc/11/92/22/402119222.db2.gz	MSCLYPPHSYATSX-UHFFFAOYSA-N	-1	3	322.303	2.054	50	30		DEEAHM
N#CC(=C([O-])c1cccc2c1OCC(=O)N2)c1ccc(F)cn1	ZINC000080420044	355361807	/nfs/dbraw/zinc/36/18/07/355361807.db2.gz	ZYFZTLZFRBAQDV-NSHDSACASA-N	-1	3	311.272	2.042	50	30		DEEAHM
[O-]c1ccccc1C=NNc1nn2cnnc2c2ccccc21	ZINC000017163079	182077758	/nfs/dbraw/zinc/07/77/58/182077758.db2.gz	CEXPLCMGIVXRKM-RQZCQDPDSA-N	-1	3	304.313	2.429	50	30		DEEAHM
CCc1nnc([N-]C(=O)c2c(O)nc3ccccc3c2O)s1	ZINC000018168220	182095942	/nfs/dbraw/zinc/09/59/42/182095942.db2.gz	ALLVXBMXDQPJSI-UHFFFAOYSA-N	-1	3	316.342	2.284	50	30		DEEAHM
COC(C)(C)C[C@H](C)[N-]S(=O)(=O)c1cccc(F)c1C#N	ZINC000089894791	292076124	/nfs/dbraw/zinc/07/61/24/292076124.db2.gz	YOXIDAFITSFSIA-JTQLQIEISA-N	-1	3	314.382	2.179	50	30		DEEAHM
CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccccc1[O-]	ZINC000000238542	401691848	/nfs/dbraw/zinc/69/18/48/401691848.db2.gz	SQGUZLUOIPULSB-CXUHLZMHSA-N	-1	3	318.402	2.246	50	30		DEEAHM
O=C(Cc1ccc2c(c1)OCO2)Nc1nnc(-c2ccccn2)[n-]1	ZINC000050173001	402026012	/nfs/dbraw/zinc/02/60/12/402026012.db2.gz	JZQULVRSLWUXPH-UHFFFAOYSA-N	-1	3	323.312	2.426	50	30		DEEAHM
O=C(Cc1ccc2c(c1)OCO2)Nc1nc(-c2ccccn2)n[n-]1	ZINC000050173001	402026015	/nfs/dbraw/zinc/02/60/15/402026015.db2.gz	JZQULVRSLWUXPH-UHFFFAOYSA-N	-1	3	323.312	2.426	50	30		DEEAHM
O=C(Cc1ccc2c(c1)OCO2)Nc1n[n-]c(-c2ccccn2)n1	ZINC000050173001	402026018	/nfs/dbraw/zinc/02/60/18/402026018.db2.gz	JZQULVRSLWUXPH-UHFFFAOYSA-N	-1	3	323.312	2.426	50	30		DEEAHM
O=C1[N-]C(=Cc2ccccc2)C(=O)C1=CNCc1ccccc1	ZINC000100671378	402142161	/nfs/dbraw/zinc/14/21/61/402142161.db2.gz	XTQNRYWCRVIUTO-GKYFZLPGSA-N	-1	3	304.349	2.400	50	30		DEEAHM
CC(C)(C)C(CN1c2ccccc2C2(OCCO2)C1=O)=N[O-]	ZINC000252622305	402659520	/nfs/dbraw/zinc/65/95/20/402659520.db2.gz	NSBWXEUGMCFVSK-UHFFFAOYSA-N	-1	3	304.346	2.109	50	30		DEEAHM
COc1cccc(NC(=O)C(C#N)=C([O-])c2cc(C3CC3)[nH]n2)c1	ZINC000103503687	424848396	/nfs/dbraw/zinc/84/83/96/424848396.db2.gz	DBJYLUYVAGGQTA-CYBMUJFWSA-N	-1	3	324.340	2.257	50	30		DEEAHM
C=CCOc1ccccc1C(=O)N1CC[C@H](c2cc(=O)[nH][n-]2)C1	ZINC000585130264	790324518	/nfs/dbraw/zinc/32/45/18/790324518.db2.gz	LRWAUDNHLKOWMY-LBPRGKRZSA-N	-1	3	313.357	2.310	50	30		DEEAHM
Cc1nc(C)c(C(=O)C=Cc2cnn(-c3ccccc3)c2)c(=O)[n-]1	ZINC000096998039	185395854	/nfs/dbraw/zinc/39/58/54/185395854.db2.gz	ILYGXMPUVQPDOF-HJWRWDBZSA-N	-1	3	320.352	2.469	50	30		DEEAHM
CCOC(=O)c1c(C)[n-]nc1N=NCc1ccccc1OC	ZINC000004336902	401726206	/nfs/dbraw/zinc/72/62/06/401726206.db2.gz	MBHIAHMTTKESMM-CXUHLZMHSA-N	-1	3	302.334	2.349	50	30		DEEAHM
COc1cc(/C=N/S(=O)(=O)c2ccccc2)cc(OC)c1[O-]	ZINC000013126858	401797045	/nfs/dbraw/zinc/79/70/45/401797045.db2.gz	YYOLLYBPXIFCIA-MHWRWJLKSA-N	-1	3	321.354	2.217	50	30		DEEAHM
CCOc1cc(/C=N/[O-])cc(I)c1O	ZINC000013914879	401805148	/nfs/dbraw/zinc/80/51/48/401805148.db2.gz	GVTGGJLAHFZJNX-VZUCSPMQSA-N	-1	3	307.087	2.204	50	30		DEEAHM
CCOc1cc(/C=N/O)cc(I)c1[O-]	ZINC000013914879	401805149	/nfs/dbraw/zinc/80/51/49/401805149.db2.gz	GVTGGJLAHFZJNX-VZUCSPMQSA-N	-1	3	307.087	2.204	50	30		DEEAHM
Cc1nccn1C1(C(=O)[O-])CCN(Cc2ccccc2C#N)CC1	ZINC000072424407	191160618	/nfs/dbraw/zinc/16/06/18/191160618.db2.gz	WWSYODGPCKHSPP-UHFFFAOYSA-N	-1	3	324.384	2.139	50	30		DEEAHM
N#Cc1ccc(S(=O)(=O)[N-]Cc2cccs2)c([N+](=O)[O-])c1	ZINC000096421219	402082645	/nfs/dbraw/zinc/08/26/45/402082645.db2.gz	NKMYKLAXSWBDJJ-UHFFFAOYSA-N	-1	3	323.355	2.006	50	30		DEEAHM
O=C1CNC(=O)N1Cc1ccc(N=Cc2ccccc2[O-])cc1	ZINC000254741446	402671131	/nfs/dbraw/zinc/67/11/31/402671131.db2.gz	STNIBDCTUTXKCH-UHFFFAOYSA-N	-1	3	309.325	2.195	50	30		DEEAHM
Cc1csc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)n1	ZINC000019679030	293039409	/nfs/dbraw/zinc/03/94/09/293039409.db2.gz	OHTVSYOKMKEZHP-UHFFFAOYSA-N	-1	3	316.386	2.200	50	30		DEEAHM
C=C[C@@H](C)NC(=S)NN=c1nc(SC)[n-]cc1Cl	ZINC000005674276	181270749	/nfs/dbraw/zinc/27/07/49/181270749.db2.gz	FNUVRUPYZWSHIS-ZCFIWIBFSA-N	-1	3	303.844	2.217	50	30		DEEAHM
O=C1c2ccccc2S(=O)(=O)C/C1=C/c1ccc([O-])cc1	ZINC000033540612	401891355	/nfs/dbraw/zinc/89/13/55/401891355.db2.gz	SEZMBUBXIMXMSU-XFXZXTDPSA-N	-1	3	300.335	2.446	50	30		DEEAHM
Cc1nc(C=CC([O-])=C(C#N)C(=O)Nc2ccccn2)cs1	ZINC000104130286	424849084	/nfs/dbraw/zinc/84/90/84/424849084.db2.gz	KLQBZTUCYUEBRW-FJOGCWAESA-N	-1	3	312.354	2.207	50	30		DEEAHM
COc1ccc2ccccc2c1C=NNc1[n-]c(=O)nnc1C	ZINC000003947133	181058876	/nfs/dbraw/zinc/05/88/76/181058876.db2.gz	WYGNHBPYARXEJY-RQZCQDPDSA-N	-1	3	309.329	2.081	50	30		DEEAHM
Cc1occc1CNC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000075122389	355070502	/nfs/dbraw/zinc/07/05/02/355070502.db2.gz	VVFCCAOONVEYLF-UHFFFAOYSA-N	-1	3	313.357	2.014	50	30		DEEAHM
COc1cc(N=NCc2cc(Br)ccc2[O-])ncn1	ZINC000004947142	181177533	/nfs/dbraw/zinc/17/75/33/181177533.db2.gz	WZFOALHVPJWRSM-OMCISZLKSA-N	-1	3	323.150	2.399	50	30		DEEAHM
N#CC(C(=O)Nc1ccccn1)=C([O-])c1ccc2nsnc2c1	ZINC000390833400	356711286	/nfs/dbraw/zinc/71/12/86/356711286.db2.gz	GYYWKAVMYDRUCK-SNVBAGLBSA-N	-1	3	323.337	2.047	50	30		DEEAHM
C=C(C)CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccccc32)CC1	ZINC000020677231	182242844	/nfs/dbraw/zinc/24/28/44/182242844.db2.gz	XRMYWBBSIPOVSZ-QGZVFWFLSA-N	-1	3	313.401	2.487	50	30		DEEAHM
C=CCNCc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[n-]1	ZINC000036154570	401903239	/nfs/dbraw/zinc/90/32/39/401903239.db2.gz	BQWQJHRULRLPGY-UHFFFAOYSA-N	-1	3	321.402	2.134	50	30		DEEAHM
CCOC(=O)c1sc([N-]C(=O)c2cnccn2)c(C#N)c1C	ZINC000006047001	181307827	/nfs/dbraw/zinc/30/78/27/181307827.db2.gz	DSKXCJARHLZMMD-UHFFFAOYSA-N	-1	3	316.342	2.147	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCC[C@@H]1C	ZINC000023177717	182352995	/nfs/dbraw/zinc/35/29/95/182352995.db2.gz	YVMXSNREEAQTDH-NSHDSACASA-N	-1	3	301.390	2.197	50	30		DEEAHM
C#C[C@@](C)(CC)[N-]S(=O)(=O)c1cc(Cl)ccc1OC	ZINC000000384693	401696422	/nfs/dbraw/zinc/69/64/22/401696422.db2.gz	FRQQCEHLRKOFFQ-ZDUSSCGKSA-N	-1	3	301.795	2.429	50	30		DEEAHM
Cc1ccc(COc2ccc(C=NN3CC(=O)[N-]C3=O)cc2)cc1	ZINC000245284626	402452876	/nfs/dbraw/zinc/45/28/76/402452876.db2.gz	SMWIGLPLLUKWPI-UHFFFAOYSA-N	-1	3	323.352	2.460	50	30		DEEAHM
CS[C@@H]1CC[C@@H]([N-]S(=O)(=O)c2cccc(F)c2C#N)C1	ZINC000095433257	185363827	/nfs/dbraw/zinc/36/38/27/185363827.db2.gz	JTLAKGRPRAQTFR-NXEZZACHSA-N	-1	3	314.407	2.260	50	30		DEEAHM
N#Cc1cccc(-n2cc([O-])c(-c3nc4ccccc4[nH]3)c2N)c1	ZINC000021659616	283207782	/nfs/dbraw/zinc/20/77/82/283207782.db2.gz	SQDGVUVUXFAZSN-UHFFFAOYSA-N	-1	3	315.336	2.151	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(C)C1CCCC1	ZINC000044890226	401949513	/nfs/dbraw/zinc/94/95/13/401949513.db2.gz	UDOBLRBHKQQOOX-UHFFFAOYSA-N	-1	3	301.390	2.197	50	30		DEEAHM
C=CCNc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(OC)n1	ZINC000004684940	257265616	/nfs/dbraw/zinc/26/56/16/257265616.db2.gz	FZGWAYRIGMHCRR-UHFFFAOYSA-N	-1	3	302.294	2.130	50	30		DEEAHM
Cc1ccc2nc(C3C([O-])=CN(Cc4ccco4)C3=N)[nH]c2c1	ZINC000008844132	401756885	/nfs/dbraw/zinc/75/68/85/401756885.db2.gz	ZWXZRUZFHZQDSO-UHFFFAOYSA-N	-1	3	308.341	2.177	50	30		DEEAHM
Cc1nc(S(=O)(=O)CCCC#N)[n-]c1Cc1ccccc1	ZINC000097097893	402107042	/nfs/dbraw/zinc/10/70/42/402107042.db2.gz	YGRXBUYZXIESGF-UHFFFAOYSA-N	-1	3	303.387	2.386	50	30		DEEAHM
Cc1[n-]c(S(=O)(=O)CCCC#N)nc1Cc1ccccc1	ZINC000097097893	402107045	/nfs/dbraw/zinc/10/70/45/402107045.db2.gz	YGRXBUYZXIESGF-UHFFFAOYSA-N	-1	3	303.387	2.386	50	30		DEEAHM
COCCCn1c(=O)[n-]nc1S[C@H](C#N)C1CCCCC1	ZINC000071908667	523495644	/nfs/dbraw/zinc/49/56/44/523495644.db2.gz	ZXHPIRZILOAXCJ-GFCCVEGCSA-N	-1	3	310.423	2.172	50	30		DEEAHM
O=[N+]([O-])c1ccc([C@H](O)C/N=C/c2ccc(O)cc2[O-])cc1	ZINC000015961950	527379034	/nfs/dbraw/zinc/37/90/34/527379034.db2.gz	NWBKEOCAJUHGQW-FUXXUDPSSA-N	-1	3	302.286	2.159	50	30		DEEAHM
Cc1ccc(S(=O)(=O)N/N=C\c2ccccc2[O-])cc1C	ZINC000017031050	182068884	/nfs/dbraw/zinc/06/88/84/182068884.db2.gz	SQHPVXUIUSIASD-YBEGLDIGSA-N	-1	3	304.371	2.321	50	30		DEEAHM
COc1cc(/C=C/C(=O)c2cn(C)nc2C)cc(OC)c1[O-]	ZINC000054806550	402072066	/nfs/dbraw/zinc/07/20/66/402072066.db2.gz	CMZYFRBXZYITIE-AATRIKPKSA-N	-1	3	302.330	2.347	50	30		DEEAHM
C=CCc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1[O-]	ZINC000005283186	181226372	/nfs/dbraw/zinc/22/63/72/181226372.db2.gz	IRUDWQHSQKMGGR-SFQUDFHCSA-N	-1	3	316.382	2.433	50	30		DEEAHM
COc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1[O-]	ZINC000005686666	181272344	/nfs/dbraw/zinc/27/23/44/181272344.db2.gz	YJSWZTVNYOURFQ-FPYGCLRLSA-N	-1	3	312.119	2.479	50	30		DEEAHM
COc1ccc(-c2nc3c(n2O)CCC/C3=N\[O-])cc1OC	ZINC000013510036	401800546	/nfs/dbraw/zinc/80/05/46/401800546.db2.gz	PSYRDLDGISZWPS-LICLKQGHSA-N	-1	3	303.318	2.319	50	30		DEEAHM
N#Cc1ccc(OCC(=O)Nc2nnc(-c3ccccn3)[n-]2)cc1	ZINC000047343381	401981545	/nfs/dbraw/zinc/98/15/45/401981545.db2.gz	YFOXDTDTTGCIEQ-UHFFFAOYSA-N	-1	3	320.312	2.405	50	30		DEEAHM
N#Cc1ccc(OCC(=O)Nc2nc(-c3ccccn3)n[n-]2)cc1	ZINC000047343381	401981547	/nfs/dbraw/zinc/98/15/47/401981547.db2.gz	YFOXDTDTTGCIEQ-UHFFFAOYSA-N	-1	3	320.312	2.405	50	30		DEEAHM
N#Cc1ccc(OCC(=O)Nc2n[n-]c(-c3ccccn3)n2)cc1	ZINC000047343381	401981548	/nfs/dbraw/zinc/98/15/48/401981548.db2.gz	YFOXDTDTTGCIEQ-UHFFFAOYSA-N	-1	3	320.312	2.405	50	30		DEEAHM
N#CC(=C([O-])c1cccc(N2C(=O)CCC2=O)c1)c1ccccn1	ZINC000006831243	526508711	/nfs/dbraw/zinc/50/87/11/526508711.db2.gz	UUKOTYHLKAPIDN-AWEZNQCLSA-N	-1	3	319.320	2.225	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCc1nc(-c2ccccn2)no1	ZINC000084005448	192395059	/nfs/dbraw/zinc/39/50/59/192395059.db2.gz	CUJWKEQJOXWJPB-UHFFFAOYSA-N	-1	3	321.340	2.094	50	30		DEEAHM
COc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc(Cl)c1[O-]	ZINC000006857132	401733469	/nfs/dbraw/zinc/73/34/69/401733469.db2.gz	PLXZYQJYYGNOPF-LBPRGKRZSA-N	-1	3	310.737	2.271	50	30		DEEAHM
Cc1cc(/C=N/[N-]S(=O)(=O)c2ccc(F)c(Cl)c2)no1	ZINC000000123889	401688240	/nfs/dbraw/zinc/68/82/40/401688240.db2.gz	ZSRIOUQPKYSYFR-MKMNVTDBSA-N	-1	3	317.729	2.088	50	30		DEEAHM
O=C(O/N=C\c1ccc(O)cc1[O-])c1cccc([N+](=O)[O-])c1	ZINC000048860845	526414393	/nfs/dbraw/zinc/41/43/93/526414393.db2.gz	LOVGNHSKHALZDJ-NVNXTCNLSA-N	-1	3	302.242	2.197	50	30		DEEAHM
Cc1cccc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)n1	ZINC000008747016	401756366	/nfs/dbraw/zinc/75/63/66/401756366.db2.gz	MNWGTBGFBBGHNK-UHFFFAOYSA-N	-1	3	310.357	2.138	50	30		DEEAHM
CCCCCOc1ccccc1C=NNc1[n-]c(=O)nnc1C	ZINC000004422685	520260895	/nfs/dbraw/zinc/26/08/95/520260895.db2.gz	SIGBQLNXMZCIDS-GZTJUZNOSA-N	-1	3	315.377	2.488	50	30		DEEAHM
C=CCOc1ccccc1C(=O)N1CC[C@@H](c2cc(=O)[nH][n-]2)C1	ZINC000585130263	790324676	/nfs/dbraw/zinc/32/46/76/790324676.db2.gz	LRWAUDNHLKOWMY-GFCCVEGCSA-N	-1	3	313.357	2.310	50	30		DEEAHM
[O-]c1cc(O)ccc1C=NNc1nc2ccccc2n2cnnc12	ZINC000004793447	181152279	/nfs/dbraw/zinc/15/22/79/181152279.db2.gz	FHFSGLBBPWHTEL-CAOOACKPSA-N	-1	3	320.312	2.135	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1ccco1	ZINC000014118631	401806752	/nfs/dbraw/zinc/80/67/52/401806752.db2.gz	AFNFUGJWEKHWQO-UHFFFAOYSA-N	-1	3	313.357	2.048	50	30		DEEAHM
CS(=O)(=O)[N-]c1ccc(C(=O)Nc2cccc(C#N)c2)cc1	ZINC000011611052	401774890	/nfs/dbraw/zinc/77/48/90/401774890.db2.gz	KBLLPPHHZODBFT-UHFFFAOYSA-N	-1	3	315.354	2.182	50	30		DEEAHM
COc1cc(/C=C2\CCc3c(cnn3C)C2=O)cc(OC)c1[O-]	ZINC000044027537	401940145	/nfs/dbraw/zinc/94/01/45/401940145.db2.gz	YPBJRFVRKHYUGB-IZZDOVSWSA-N	-1	3	314.341	2.355	50	30		DEEAHM
CCOC(=O)C(C(C)=O)=C1C(=O)c2ccccc2C([O-])=C1Cl	ZINC000001710914	276291329	/nfs/dbraw/zinc/29/13/29/276291329.db2.gz	ARILGAKPNRJOIM-LLVKDONJSA-N	-1	3	320.728	2.327	50	30		DEEAHM
CCOC(=O)C(=C(C)[O-])C1=C(Cl)C(=O)c2ccccc2C1=O	ZINC000001710914	276291331	/nfs/dbraw/zinc/29/13/31/276291331.db2.gz	ARILGAKPNRJOIM-LLVKDONJSA-N	-1	3	320.728	2.327	50	30		DEEAHM
COCCCn1c(=O)[n-]nc1S[C@@H](C#N)C1CCCCC1	ZINC000071908666	523495829	/nfs/dbraw/zinc/49/58/29/523495829.db2.gz	ZXHPIRZILOAXCJ-LBPRGKRZSA-N	-1	3	310.423	2.172	50	30		DEEAHM
CC(=NNc1[n-]c(=O)nnc1C)c1ccc(Br)cc1	ZINC000003947143	181058851	/nfs/dbraw/zinc/05/88/51/181058851.db2.gz	XXFBGHMWQOGGFF-VIZOYTHASA-N	-1	3	322.166	2.072	50	30		DEEAHM
C[C@H](OCC(F)(F)F)C(=O)Nc1nnc(-c2ccccn2)[n-]1	ZINC000053527492	402057278	/nfs/dbraw/zinc/05/72/78/402057278.db2.gz	ACBBJCAYNDMABE-ZETCQYMHSA-N	-1	3	315.255	2.422	50	30		DEEAHM
C[C@H](OCC(F)(F)F)C(=O)Nc1nc(-c2ccccn2)n[n-]1	ZINC000053527492	402057279	/nfs/dbraw/zinc/05/72/79/402057279.db2.gz	ACBBJCAYNDMABE-ZETCQYMHSA-N	-1	3	315.255	2.422	50	30		DEEAHM
C[C@H](OCC(F)(F)F)C(=O)Nc1n[n-]c(-c2ccccn2)n1	ZINC000053527492	402057280	/nfs/dbraw/zinc/05/72/80/402057280.db2.gz	ACBBJCAYNDMABE-ZETCQYMHSA-N	-1	3	315.255	2.422	50	30		DEEAHM
N#Cc1ccc(C(=O)OCc2ccc(Br)cn2)[n-]1	ZINC000097047378	402102453	/nfs/dbraw/zinc/10/24/53/402102453.db2.gz	HZHBSGJKDPLNGV-UHFFFAOYSA-N	-1	3	306.119	2.401	50	30		DEEAHM
CN(Cc1cccc(-c2nnn[n-]2)c1)Cc1ccccc1C#N	ZINC000215435164	402283346	/nfs/dbraw/zinc/28/33/46/402283346.db2.gz	RSNIFXPFQGNPQT-UHFFFAOYSA-N	-1	3	304.357	2.370	50	30		DEEAHM
CN(Cc1cccc(-c2nn[n-]n2)c1)Cc1ccccc1C#N	ZINC000215435164	402283347	/nfs/dbraw/zinc/28/33/47/402283347.db2.gz	RSNIFXPFQGNPQT-UHFFFAOYSA-N	-1	3	304.357	2.370	50	30		DEEAHM
N#Cc1ccccc1CS(=O)(=O)[N-]c1ccc2n[nH]cc2c1	ZINC000095406553	185356081	/nfs/dbraw/zinc/35/60/81/185356081.db2.gz	QAMUUKOQZSHIAP-UHFFFAOYSA-N	-1	3	312.354	2.376	50	30		DEEAHM
COCc1nc(NC(=O)CCc2nc3ccccc3[nH]2)n[n-]1	ZINC000072403539	191150501	/nfs/dbraw/zinc/15/05/01/191150501.db2.gz	VJJLPSYGGCOQJY-UHFFFAOYSA-N	-1	3	300.322	2.048	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCC1CCCCC1	ZINC000008772479	401756227	/nfs/dbraw/zinc/75/62/27/401756227.db2.gz	GMNKGJWEXUPLMS-UHFFFAOYSA-N	-1	3	315.417	2.493	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@@H](C)C1	ZINC000009609147	401764179	/nfs/dbraw/zinc/76/41/79/401764179.db2.gz	FJUNHZSDKPPJFY-LLVKDONJSA-N	-1	3	301.390	2.055	50	30		DEEAHM
CCCCOc1cccc(C=NNc2[n-]c(=O)nnc2C)c1	ZINC000004422777	520899286	/nfs/dbraw/zinc/89/92/86/520899286.db2.gz	OALPMJKGIOLSSC-MHWRWJLKSA-N	-1	3	301.350	2.098	50	30		DEEAHM
CCc1ccccc1OCC(=O)Nc1[n-]cnc1C(=O)OC	ZINC000328589890	539908804	/nfs/dbraw/zinc/90/88/04/539908804.db2.gz	MJVYDGTYMXAQLL-UHFFFAOYSA-N	-1	3	303.318	2.426	50	30		DEEAHM
CCc1ccccc1OCC(=O)Nc1nc[n-]c1C(=O)OC	ZINC000328589890	539908807	/nfs/dbraw/zinc/90/88/07/539908807.db2.gz	MJVYDGTYMXAQLL-UHFFFAOYSA-N	-1	3	303.318	2.426	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OC[Si](C)(C)C	ZINC000195530503	356255462	/nfs/dbraw/zinc/25/54/62/356255462.db2.gz	CEWGXLKKFPVTKN-UHFFFAOYSA-N	-1	3	306.438	2.217	50	30		DEEAHM
CCOc1cc(CN=NC(N)=S)cc(Br)c1[O-]	ZINC000006078176	181310405	/nfs/dbraw/zinc/31/04/05/181310405.db2.gz	FFLKJGTXAKFCKG-WLRTZDKTSA-N	-1	3	318.196	2.132	50	30		DEEAHM
Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ncccc1[O-]	ZINC000023019754	182345067	/nfs/dbraw/zinc/34/50/67/182345067.db2.gz	YFQYVVUNAAMPMZ-UHFFFAOYSA-N	-1	3	313.361	2.086	50	30		DEEAHM
Cn1nc(CC(=O)Nc2ccccc2[O-])c2ccccc2c1=O	ZINC000009366141	401761438	/nfs/dbraw/zinc/76/14/38/401761438.db2.gz	CUXMXOSLUZJWSE-UHFFFAOYSA-N	-1	3	309.325	2.470	50	30		DEEAHM
Cc1noc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c1C	ZINC000076059435	401779708	/nfs/dbraw/zinc/77/97/08/401779708.db2.gz	ZLKIPYCGYAVWFG-UHFFFAOYSA-N	-1	3	314.345	2.040	50	30		DEEAHM
C=C(C)COc1ccccc1-c1cn(Cc2cc(=O)[n-]cn2)nn1	ZINC000091474736	518620977	/nfs/dbraw/zinc/62/09/77/518620977.db2.gz	CDEKOUPSMKYBRI-UHFFFAOYSA-N	-1	3	323.356	2.032	50	30		DEEAHM
CCc1sc(NN=Cc2ccc(OC)c(OC)c2)nc1[O-]	ZINC000008197080	354011132	/nfs/dbraw/zinc/01/11/32/354011132.db2.gz	PVXKCZJALZEMFZ-GFCCVEGCSA-N	-1	3	307.375	2.035	50	30		DEEAHM
Cc1nc(-c2nc[nH]n2)sc1C([O-])=C(C#N)c1ccccn1	ZINC000076016901	355119686	/nfs/dbraw/zinc/11/96/86/355119686.db2.gz	SDUAIPHAUQALSP-SECBINFHSA-N	-1	3	310.342	2.122	50	30		DEEAHM
COCc1cc(C)nc([N-]N=C2c3ccccc3NC2=O)c1C#N	ZINC000006626209	181362506	/nfs/dbraw/zinc/36/25/06/181362506.db2.gz	TWSRSZAFNRGKIX-UHFFFAOYSA-N	-1	3	321.340	2.176	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccsc1	ZINC000042936370	183319612	/nfs/dbraw/zinc/31/96/12/183319612.db2.gz	SDOVVYPDQFFWAB-UHFFFAOYSA-N	-1	3	315.398	2.174	50	30		DEEAHM
O=C1c2ccccc2S(=O)(=O)C/C1=C\c1ccc([O-])cc1	ZINC000003177823	285025760	/nfs/dbraw/zinc/02/57/60/285025760.db2.gz	SEZMBUBXIMXMSU-FMIVXFBMSA-N	-1	3	300.335	2.446	50	30		DEEAHM
O=C(O/N=C/c1ccc(O)cc1[O-])c1cccc([N+](=O)[O-])c1	ZINC000003151989	401721887	/nfs/dbraw/zinc/72/18/87/401721887.db2.gz	LOVGNHSKHALZDJ-OVCLIPMQSA-N	-1	3	302.242	2.197	50	30		DEEAHM
Cc1sc(NN=Cc2ccc(Br)cc2)nc1[O-]	ZINC000006260614	401731714	/nfs/dbraw/zinc/73/17/14/401731714.db2.gz	LPUPNRHGLZLIRM-NRLRWNIESA-N	-1	3	312.192	2.391	50	30		DEEAHM
C[C@@H](C#N)C[N-]S(=O)(=O)c1ccc(Br)c(F)c1	ZINC000096451074	402090190	/nfs/dbraw/zinc/09/01/90/402090190.db2.gz	HWHCSORAQBEPIN-ZETCQYMHSA-N	-1	3	321.171	2.026	50	30		DEEAHM
Cc1nc(C=CC([O-])=C(C#N)C(=O)Nc2ccccn2)cs1	ZINC000104055732	539437655	/nfs/dbraw/zinc/43/76/55/539437655.db2.gz	KLQBZTUCYUEBRW-FYJFLYSWSA-N	-1	3	312.354	2.207	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@H](C)C[C@H](C)C1	ZINC000018038149	182090420	/nfs/dbraw/zinc/09/04/20/182090420.db2.gz	CSGVYNQYHSCBSB-TXEJJXNPSA-N	-1	3	315.417	2.301	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@H](C)C[C@@H](C)C1	ZINC000009609155	401764370	/nfs/dbraw/zinc/76/43/70/401764370.db2.gz	CSGVYNQYHSCBSB-VXGBXAGGSA-N	-1	3	315.417	2.301	50	30		DEEAHM
CCOc1cc(C#N)ccc1OCC(=O)Nc1ncccc1[O-]	ZINC000012526863	401786883	/nfs/dbraw/zinc/78/68/83/401786883.db2.gz	UQOFHDPHHKTMMR-UHFFFAOYSA-N	-1	3	313.313	2.075	50	30		DEEAHM
N#CC(C(=O)Nc1ncccn1)=C([O-])c1ccc(Cl)cc1	ZINC000101878765	424847485	/nfs/dbraw/zinc/84/74/85/424847485.db2.gz	QMCNUILTKOLHBA-LLVKDONJSA-N	-1	3	300.705	2.091	50	30		DEEAHM
Cc1nc(C=CC([O-])=C(C#N)C(=O)Nc2ccccn2)cs1	ZINC000104130279	424849116	/nfs/dbraw/zinc/84/91/16/424849116.db2.gz	KLQBZTUCYUEBRW-FOQNGQEVSA-N	-1	3	312.354	2.207	50	30		DEEAHM
CC(C)n1cnc(S(=O)(=O)[N-][C@H](C#N)c2ccccc2F)c1	ZINC000092386677	539426279	/nfs/dbraw/zinc/42/62/79/539426279.db2.gz	GZPMYQRQXRUSAC-CYBMUJFWSA-N	-1	3	322.365	2.146	50	30		DEEAHM
CCOC(=O)C(C#N)=N[N-]c1cc(Cl)c(OC)cc1OC	ZINC000016667064	182056665	/nfs/dbraw/zinc/05/66/65/182056665.db2.gz	AYBBMUTYDXXMJQ-YVLHZVERSA-N	-1	3	311.725	2.212	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCC[C@H]1C	ZINC000023177714	182352521	/nfs/dbraw/zinc/35/25/21/182352521.db2.gz	YVMXSNREEAQTDH-LLVKDONJSA-N	-1	3	301.390	2.197	50	30		DEEAHM
C=CCn1c(=O)c2cc(OC)c(OC)c(OC)c2[n-]c1=S	ZINC000000090768	401687970	/nfs/dbraw/zinc/68/79/70/401687970.db2.gz	IYXBJZBPNAMVED-UHFFFAOYSA-N	-1	3	308.359	2.271	50	30		DEEAHM
CN(Cc1cccc(C#N)c1)Cc1nc(=O)c2ccsc2[n-]1	ZINC000014077185	401806414	/nfs/dbraw/zinc/80/64/14/401806414.db2.gz	MWQDBJGVKFLBPW-UHFFFAOYSA-N	-1	3	310.382	2.488	50	30		DEEAHM
C=CCn1nc(C(=O)[O-])c2c1CC[C@@H](NCc1ccoc1)C2	ZINC000067981922	402181736	/nfs/dbraw/zinc/18/17/36/402181736.db2.gz	WCLXNUZZTLEZPO-GFCCVEGCSA-N	-1	3	301.346	2.007	50	30		DEEAHM
Cc1ccc(NC(=N)Nc2nc3c(c(=O)[n-]2)CCC3)cc1Cl	ZINC000018181824	182097174	/nfs/dbraw/zinc/09/71/74/182097174.db2.gz	RNACUBIILMBQIM-UHFFFAOYSA-N	-1	3	317.780	2.279	50	30		DEEAHM
CCCc1cc(=O)[n-]c(NC(=N)Nc2ccc(Cl)cc2)n1	ZINC000020064255	182184663	/nfs/dbraw/zinc/18/46/63/182184663.db2.gz	LIVXRRATZRKAHD-UHFFFAOYSA-N	-1	3	305.769	2.434	50	30		DEEAHM
CCCSc1nnc(NN=Cc2cccc(OC)c2O)[n-]1	ZINC000007262856	401738525	/nfs/dbraw/zinc/73/85/25/401738525.db2.gz	WOPIOHTZVDKVPY-RIYZIHGNSA-N	-1	3	307.379	2.467	50	30		DEEAHM
CCCSc1nnc([N-][NH+]=Cc2cccc(OC)c2O)[n-]1	ZINC000007262856	401738528	/nfs/dbraw/zinc/73/85/28/401738528.db2.gz	WOPIOHTZVDKVPY-RIYZIHGNSA-N	-1	3	307.379	2.467	50	30		DEEAHM
CC(C)c1ccc(NC(=N)Nc2nc3c(c(=O)[n-]2)CCC3)cc1	ZINC000013634033	401802238	/nfs/dbraw/zinc/80/22/38/401802238.db2.gz	LDXPZIKEWMWACT-UHFFFAOYSA-N	-1	3	311.389	2.440	50	30		DEEAHM
C=CCN1CCN(Cc2cc(=O)[n-]c(-c3ccccc3)n2)CC1	ZINC000075551840	355092094	/nfs/dbraw/zinc/09/20/94/355092094.db2.gz	PYIHPJNARDDAFR-UHFFFAOYSA-N	-1	3	310.401	2.153	50	30		DEEAHM
Nc1c(-c2nc3ccccc3[nH]2)c([O-])cn1-c1ccccc1F	ZINC000005012140	283409023	/nfs/dbraw/zinc/40/90/23/283409023.db2.gz	QXFQWFDBBCAGOZ-UHFFFAOYSA-N	-1	3	308.316	2.419	50	30		DEEAHM
C=CC[C@@]1(C(=O)[O-])CCCN(Cc2cnc(N(C)C)s2)C1	ZINC000091505381	193066334	/nfs/dbraw/zinc/06/63/34/193066334.db2.gz	XEWMCROAEKNJHG-OAHLLOKOSA-N	-1	3	309.435	2.452	50	30		DEEAHM
CCOC(=O)c1c(C)oc([N-]C(=O)c2cc(C)on2)c1C#N	ZINC000017030887	182068844	/nfs/dbraw/zinc/06/88/44/182068844.db2.gz	RPNVFNDDHGTOSC-UHFFFAOYSA-N	-1	3	303.274	2.185	50	30		DEEAHM
CC/C(=N\NS(=O)(=O)c1ccccc1)c1ccccc1[O-]	ZINC000000369492	401695820	/nfs/dbraw/zinc/69/58/20/401695820.db2.gz	IPHXMISRRDMDCJ-JQIJEIRASA-N	-1	3	304.371	2.485	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H]1CC=CCC1	ZINC000075124288	401750431	/nfs/dbraw/zinc/75/04/31/401750431.db2.gz	ZUACJRBSBMHNKL-CQSZACIVSA-N	-1	3	313.401	2.269	50	30		DEEAHM
CCN(CC)C(=O)CSc1nc(N=NC2CCCC2)n[n-]1	ZINC000008782600	401756920	/nfs/dbraw/zinc/75/69/20/401756920.db2.gz	LJWYXWPYTVIAAW-UHFFFAOYSA-N	-1	3	310.427	2.107	50	30		DEEAHM
CCN(CC)C(=O)CSc1nnc(N=NC2CCCC2)[n-]1	ZINC000008782600	401756923	/nfs/dbraw/zinc/75/69/23/401756923.db2.gz	LJWYXWPYTVIAAW-UHFFFAOYSA-N	-1	3	310.427	2.107	50	30		DEEAHM
CCN(CC)C(=O)CSc1n[n-]c(N=NC2CCCC2)n1	ZINC000008782600	401756926	/nfs/dbraw/zinc/75/69/26/401756926.db2.gz	LJWYXWPYTVIAAW-UHFFFAOYSA-N	-1	3	310.427	2.107	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1ccccc1	ZINC000009337715	401761770	/nfs/dbraw/zinc/76/17/70/401761770.db2.gz	AMSQDRDRAUTIKQ-UHFFFAOYSA-N	-1	3	323.396	2.455	50	30		DEEAHM
CC(=NNC(=S)NCc1ccccc1)c1ccc(O)cc1[O-]	ZINC000254507028	402670910	/nfs/dbraw/zinc/67/09/10/402670910.db2.gz	STGDHEIXPXVSPB-UHFFFAOYSA-N	-1	3	315.398	2.486	50	30		DEEAHM
C[C@H](Cc1ccccc1)NC(=O)CO/N=C/c1ccccc1[O-]	ZINC000004990078	524726470	/nfs/dbraw/zinc/72/64/70/524726470.db2.gz	VQMYPSAYHUORPC-ONDHQXCVSA-N	-1	3	312.369	2.490	50	30		DEEAHM
C=C(C)CSc1nc2nc(C)cc(C(=O)OC)c2c(=O)[n-]1	ZINC000170022040	643275098	/nfs/dbraw/zinc/27/50/98/643275098.db2.gz	PEYBPOJNUKLAQJ-UHFFFAOYSA-N	-1	3	305.359	2.081	50	30		DEEAHM
C[C@H](C#N)C[N-]S(=O)(=O)c1cc(Br)ccc1F	ZINC000072307433	354900826	/nfs/dbraw/zinc/90/08/26/354900826.db2.gz	KZGJYNWWCDWOBS-SSDOTTSWSA-N	-1	3	321.171	2.026	50	30		DEEAHM
CC(C)(C#N)[N-]S(=O)(=O)c1cc(F)ccc1OCC1CC1	ZINC000195578568	356259324	/nfs/dbraw/zinc/25/93/24/356259324.db2.gz	NDVAUQQGPRVUEN-UHFFFAOYSA-N	-1	3	312.366	2.195	50	30		DEEAHM
C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccccc1[O-]	ZINC000017284234	182081035	/nfs/dbraw/zinc/08/10/35/182081035.db2.gz	DORPOGGHTZKYOA-FOWTUZBSSA-N	-1	3	304.371	2.403	50	30		DEEAHM
CCOC(=O)c1c(C)[n-]nc1N=NCc1ccccc1[N+](=O)[O-]	ZINC000004344410	401726246	/nfs/dbraw/zinc/72/62/46/401726246.db2.gz	FDKAVUJOHKAINP-NVNXTCNLSA-N	-1	3	317.305	2.249	50	30		DEEAHM
CC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1)=C([O-])C(F)(F)F	ZINC000013408107	401799611	/nfs/dbraw/zinc/79/96/11/401799611.db2.gz	HLLXHPVKGBQUOH-CXUHLZMHSA-N	-1	3	303.196	2.083	50	30		DEEAHM
CC([O-])=C(N=Nc1ccc([N+](=O)[O-])cc1)C(=O)C(F)(F)F	ZINC000013408107	401799613	/nfs/dbraw/zinc/79/96/13/401799613.db2.gz	HLLXHPVKGBQUOH-CXUHLZMHSA-N	-1	3	303.196	2.083	50	30		DEEAHM
CC(=O)C(=N[N-]c1ccc([N+](=O)[O-])cc1)C(=O)C(F)(F)F	ZINC000013408107	401799616	/nfs/dbraw/zinc/79/96/16/401799616.db2.gz	HLLXHPVKGBQUOH-CXUHLZMHSA-N	-1	3	303.196	2.083	50	30		DEEAHM
O=c1[nH]c2c3ccccc3[nH]c2c(=O)n1N=Cc1ccccc1[O-]	ZINC000008738659	401756268	/nfs/dbraw/zinc/75/62/68/401756268.db2.gz	FROVWWJJFCESJK-GIJQJNRQSA-N	-1	3	320.308	2.171	50	30		DEEAHM
O=C1[N-]C(=Cc2ccccc2)C(=O)C1=CNCc1ccccc1	ZINC000102402422	424847818	/nfs/dbraw/zinc/84/78/18/424847818.db2.gz	XTQNRYWCRVIUTO-PWCKXRTPSA-N	-1	3	304.349	2.400	50	30		DEEAHM
Cc1nccn1C1(C(=O)[O-])CCN(Cc2ccc(C#N)cc2)CC1	ZINC000072436270	191165667	/nfs/dbraw/zinc/16/56/67/191165667.db2.gz	XOJIOXNPCLFVHC-UHFFFAOYSA-N	-1	3	324.384	2.139	50	30		DEEAHM
N#CC(C(=O)Nc1ccccn1)=C([O-])c1ccc2nsnc2c1	ZINC000390833399	356711374	/nfs/dbraw/zinc/71/13/74/356711374.db2.gz	GYYWKAVMYDRUCK-JTQLQIEISA-N	-1	3	323.337	2.047	50	30		DEEAHM
O=C(N[O-])C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	ZINC000012583823	134508727	/nfs/dbraw/zinc/50/87/27/134508727.db2.gz	RAMNDXVKNJOHSS-UHFFFAOYSA-N	-1	3	323.702	2.476	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1[C@H](C)CC1(C)C	ZINC000048275157	424832030	/nfs/dbraw/zinc/83/20/30/424832030.db2.gz	SASATIREXPCPCK-SNVBAGLBSA-N	-1	3	301.390	2.195	50	30		DEEAHM
CC(C)(C)c1cnc(C[N-]S(=O)(=O)c2ccc(C#N)cc2)o1	ZINC000080785309	192191035	/nfs/dbraw/zinc/19/10/35/192191035.db2.gz	QYEGBOQETZIFOQ-UHFFFAOYSA-N	-1	3	319.386	2.322	50	30		DEEAHM
C=CCNC(=O)[C@H](C)Sc1nc2ccc(F)cc2c(=O)[n-]1	ZINC000058290460	184101112	/nfs/dbraw/zinc/10/11/12/184101112.db2.gz	WMXWRDBUKPWEDT-QMMMGPOBSA-N	-1	3	307.350	2.257	50	30		DEEAHM
CC(=N[O-])c1ccc(N=CC2C(=O)OC(C)(C)OC2=O)cc1	ZINC000100942359	402143324	/nfs/dbraw/zinc/14/33/24/402143324.db2.gz	DJWPSAWJPUZTIV-MFOYZWKCSA-N	-1	3	304.302	2.017	50	30		DEEAHM
CCS(=O)(=O)c1nnc([N-]C(=O)c2cccs2)s1	ZINC000027664695	521695641	/nfs/dbraw/zinc/69/56/41/521695641.db2.gz	VNNJFBRKMMOPPK-UHFFFAOYSA-N	-1	3	303.390	2.030	50	30		DEEAHM
CS[C@@H]1CC[C@H]([N-]S(=O)(=O)c2cccc(F)c2C#N)C1	ZINC000095433255	185363779	/nfs/dbraw/zinc/36/37/79/185363779.db2.gz	JTLAKGRPRAQTFR-VHSXEESVSA-N	-1	3	314.407	2.260	50	30		DEEAHM
CCNC(=S)N=NCc1cc(Br)ccc1[O-]	ZINC000001806480	353990428	/nfs/dbraw/zinc/99/04/28/353990428.db2.gz	MCXGFZPJJONOHE-UHFFFAOYSA-N	-1	3	302.197	2.384	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(C)c1ccccc1	ZINC000012600764	181781891	/nfs/dbraw/zinc/78/18/91/181781891.db2.gz	ZWMPEOAVZSYBBB-UHFFFAOYSA-N	-1	3	309.369	2.459	50	30		DEEAHM
N=C(Nc1ccccc1)Nc1nc(-c2ccccc2)cc(=O)[n-]1	ZINC000013209168	401797473	/nfs/dbraw/zinc/79/74/73/401797473.db2.gz	QTRZDRHAVHIINW-UHFFFAOYSA-N	-1	3	305.341	2.495	50	30		DEEAHM
CCCc1cc(=O)[n-]c(NC(=N)Nc2ccc(F)cc2F)n1	ZINC000018190634	401821542	/nfs/dbraw/zinc/82/15/42/401821542.db2.gz	XYDGUJRZYALOKJ-UHFFFAOYSA-N	-1	3	307.304	2.059	50	30		DEEAHM
N#Cc1cccnc1N1CCCN(C(=O)c2ccccc2[O-])CC1	ZINC000055739990	402085760	/nfs/dbraw/zinc/08/57/60/402085760.db2.gz	CRTWJUSVBIBCJZ-UHFFFAOYSA-N	-1	3	322.368	2.011	50	30		DEEAHM
CCc1nn(Cc2nc3ccc([O-])cc3o2)c(=O)c(C#N)c1CC	ZINC000521394053	406344961	/nfs/dbraw/zinc/34/49/61/406344961.db2.gz	LBXJXJOQOPKEKO-UHFFFAOYSA-N	-1	3	324.340	2.135	50	30		DEEAHM
C[C@@H](C#N)C[N-]S(=O)(=O)c1cc(Br)ccc1F	ZINC000072307434	354900808	/nfs/dbraw/zinc/90/08/08/354900808.db2.gz	KZGJYNWWCDWOBS-ZETCQYMHSA-N	-1	3	321.171	2.026	50	30		DEEAHM
Cc1cc(=O)c(C(=O)Nc2nnc(-c3cccs3)[n-]2)c[nH]1	ZINC000073337299	401717388	/nfs/dbraw/zinc/71/73/88/401717388.db2.gz	DBBLEINTOQPTMV-UHFFFAOYSA-N	-1	3	301.331	2.166	50	30		DEEAHM
Cc1cc(=O)c(C(=O)Nc2n[n-]c(-c3cccs3)n2)c[nH]1	ZINC000073337299	401717391	/nfs/dbraw/zinc/71/73/91/401717391.db2.gz	DBBLEINTOQPTMV-UHFFFAOYSA-N	-1	3	301.331	2.166	50	30		DEEAHM
O=S(=O)(N/N=C\c1ccccc1[O-])c1ccc(Cl)cc1	ZINC000032578372	401879975	/nfs/dbraw/zinc/87/99/75/401879975.db2.gz	MPRTWUZQBITDRY-DHDCSXOGSA-N	-1	3	310.762	2.358	50	30		DEEAHM
C[C@@H](C#N)[N-]S(=O)(=O)c1cc(Br)ccc1Cl	ZINC000089368614	401943321	/nfs/dbraw/zinc/94/33/21/401943321.db2.gz	GEVRJEGAOGRKKB-LURJTMIESA-N	-1	3	323.599	2.293	50	30		DEEAHM
N#Cc1cccc(NC(=O)Nc2ccccc2-c2nnn[n-]2)c1	ZINC000097105476	402107847	/nfs/dbraw/zinc/10/78/47/402107847.db2.gz	BZWBRORXMIYENZ-UHFFFAOYSA-N	-1	3	305.301	2.382	50	30		DEEAHM
N#Cc1cccc(NC(=O)Nc2ccccc2-c2nn[n-]n2)c1	ZINC000097105476	402107849	/nfs/dbraw/zinc/10/78/49/402107849.db2.gz	BZWBRORXMIYENZ-UHFFFAOYSA-N	-1	3	305.301	2.382	50	30		DEEAHM
CC(C)[C@H]([N-]S(=O)(=O)c1ccc(C#N)cc1F)c1ncc[nH]1	ZINC000580696015	405668686	/nfs/dbraw/zinc/66/86/86/405668686.db2.gz	RDOHIEORKMFXSL-ZDUSSCGKSA-N	-1	3	322.365	2.096	50	30		DEEAHM
COCc1cccc(C([O-])=C(C#N)C(=O)Nc2ccccn2)c1	ZINC000058265365	523034400	/nfs/dbraw/zinc/03/44/00/523034400.db2.gz	FMIRHWRCQGVKGU-CQSZACIVSA-N	-1	3	309.325	2.189	50	30		DEEAHM
Cc1cc(=O)[n-]c(NC(=N)Nc2ccc(Cl)c(Cl)c2)n1	ZINC000018179222	182096846	/nfs/dbraw/zinc/09/68/46/182096846.db2.gz	TUHADVIMLWNXDO-UHFFFAOYSA-N	-1	3	312.160	2.443	50	30		DEEAHM
N#CC1([N-]S(=O)(=O)c2ccc(F)cc2F)CCCCC1	ZINC000040215459	183046134	/nfs/dbraw/zinc/04/61/34/183046134.db2.gz	QJGJTNAWZJJGQB-UHFFFAOYSA-N	-1	3	300.330	2.470	50	30		DEEAHM
Cc1cc(=O)[n-]c(NC=NOCc2c(F)cccc2Cl)n1	ZINC000004002862	181061336	/nfs/dbraw/zinc/06/13/36/181061336.db2.gz	MXMRXUVZTOPSNP-UHFFFAOYSA-N	-1	3	310.716	2.252	50	30		DEEAHM
Cn1c2ccccc2sc1=NN=Cc1ccc(O)c([O-])c1O	ZINC000606347219	360997557	/nfs/dbraw/zinc/99/75/57/360997557.db2.gz	UNFYXQAJRRJSPX-UHFFFAOYSA-N	-1	3	315.354	2.291	50	30		DEEAHM
COC(=O)c1cccc(NC(=O)c2ccc(C#N)c(C)n2)c1[O-]	ZINC000071889178	401692971	/nfs/dbraw/zinc/69/29/71/401692971.db2.gz	XLNRLSIAPQFNJW-UHFFFAOYSA-N	-1	3	311.297	2.006	50	30		DEEAHM
N#CCCN(Cc1cccnc1)C(=O)c1cc2n[n-]nc2cc1F	ZINC000097109052	402108343	/nfs/dbraw/zinc/10/83/43/402108343.db2.gz	KKSDYKVVELBGOG-UHFFFAOYSA-N	-1	3	324.319	2.048	50	30		DEEAHM
CC(=N[O-])c1ccc(N=CC2C(=O)OC(C)(C)OC2=O)cc1	ZINC000252427732	526387553	/nfs/dbraw/zinc/38/75/53/526387553.db2.gz	DJWPSAWJPUZTIV-UHFFFAOYSA-N	-1	3	304.302	2.017	50	30		DEEAHM
CS[C@H]1CC[C@H]([N-]S(=O)(=O)c2cccc(F)c2C#N)C1	ZINC000095433256	185363680	/nfs/dbraw/zinc/36/36/80/185363680.db2.gz	JTLAKGRPRAQTFR-UWVGGRQHSA-N	-1	3	314.407	2.260	50	30		DEEAHM
C#CCSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[n-]1	ZINC000010613107	401771241	/nfs/dbraw/zinc/77/12/41/401771241.db2.gz	FAUJBZIOKKKDEL-UHFFFAOYSA-N	-1	3	316.773	2.488	50	30		DEEAHM
C[C@@H](OCC(F)(F)F)C(=O)Nc1nnc(-c2ccccn2)[n-]1	ZINC000053527494	402057541	/nfs/dbraw/zinc/05/75/41/402057541.db2.gz	ACBBJCAYNDMABE-SSDOTTSWSA-N	-1	3	315.255	2.422	50	30		DEEAHM
C[C@@H](OCC(F)(F)F)C(=O)Nc1nc(-c2ccccn2)n[n-]1	ZINC000053527494	402057543	/nfs/dbraw/zinc/05/75/43/402057543.db2.gz	ACBBJCAYNDMABE-SSDOTTSWSA-N	-1	3	315.255	2.422	50	30		DEEAHM
C[C@@H](OCC(F)(F)F)C(=O)Nc1n[n-]c(-c2ccccn2)n1	ZINC000053527494	402057545	/nfs/dbraw/zinc/05/75/45/402057545.db2.gz	ACBBJCAYNDMABE-SSDOTTSWSA-N	-1	3	315.255	2.422	50	30		DEEAHM
Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)[N-][C@@H](C)CC#N)c1	ZINC000096500060	402097277	/nfs/dbraw/zinc/09/72/77/402097277.db2.gz	VPNVPPKNJVMYAT-QMMMGPOBSA-N	-1	3	317.754	2.137	50	30		DEEAHM
O=c1[nH]c2c(-c3nc4ccccc4[nH]3)c([O-])cn2c2ccccc12	ZINC000101095063	280265214	/nfs/dbraw/zinc/26/52/14/280265214.db2.gz	SLBZLDJAVOJKFF-UHFFFAOYSA-N	-1	3	316.320	2.064	50	30		DEEAHM
N#Cc1c(N)nc2c(c1-c1ccc([O-])c(Cl)c1)CNCC2	ZINC000072135606	303177257	/nfs/dbraw/zinc/17/72/57/303177257.db2.gz	RTJYJMCZSMJSPY-UHFFFAOYSA-N	-1	3	300.749	2.207	50	30		DEEAHM
CC(C)(C)c1cc(=O)[n-]c(NC(=N)Nc2ccc(F)cc2F)n1	ZINC000020286563	182202892	/nfs/dbraw/zinc/20/28/92/182202892.db2.gz	ZHZIMJXNAHRLSF-UHFFFAOYSA-N	-1	3	321.331	2.404	50	30		DEEAHM
O=C(Nc1nnc(-c2ccccn2)[n-]1)[C@@H]1Cc2ccccc2O1	ZINC000058369703	402100581	/nfs/dbraw/zinc/10/05/81/402100581.db2.gz	UYSRKFDYCARWLP-ZDUSSCGKSA-N	-1	3	307.313	2.458	50	30		DEEAHM
O=C(Nc1nc(-c2ccccn2)n[n-]1)[C@@H]1Cc2ccccc2O1	ZINC000058369703	402100582	/nfs/dbraw/zinc/10/05/82/402100582.db2.gz	UYSRKFDYCARWLP-ZDUSSCGKSA-N	-1	3	307.313	2.458	50	30		DEEAHM
O=C(Nc1n[n-]c(-c2ccccn2)n1)[C@@H]1Cc2ccccc2O1	ZINC000058369703	402100583	/nfs/dbraw/zinc/10/05/83/402100583.db2.gz	UYSRKFDYCARWLP-ZDUSSCGKSA-N	-1	3	307.313	2.458	50	30		DEEAHM
N#CC(C(=O)Nc1ncccn1)=C([O-])c1ccc(Cl)cc1	ZINC000101878761	424847369	/nfs/dbraw/zinc/84/73/69/424847369.db2.gz	QMCNUILTKOLHBA-NSHDSACASA-N	-1	3	300.705	2.091	50	30		DEEAHM
Cn1ncc(/N=C/c2cccc([O-])c2)c1C(=O)NCc1ccco1	ZINC000002797862	527563751	/nfs/dbraw/zinc/56/37/51/527563751.db2.gz	SHGCIZUWVMLEHB-GIJQJNRQSA-N	-1	3	324.340	2.399	50	30		DEEAHM
CCc1ccc2occ(C(=O)N[C@@H]3CCCN([O-])C3=O)c2c1	ZINC000408518770	529732367	/nfs/dbraw/zinc/73/23/67/529732367.db2.gz	YZKQTTSOWJPLMH-CYBMUJFWSA-N	-1	3	302.330	2.105	50	30		DEEAHM
CCOC(=O)C(C(C)=O)=C1C(=O)c2ccccc2C([O-])=C1Cl	ZINC000003199703	401722474	/nfs/dbraw/zinc/72/24/74/401722474.db2.gz	ARILGAKPNRJOIM-NSHDSACASA-N	-1	3	320.728	2.327	50	30		DEEAHM
CCOC(=O)C(=C(C)[O-])C1=C(Cl)C(=O)c2ccccc2C1=O	ZINC000003199703	401722476	/nfs/dbraw/zinc/72/24/76/401722476.db2.gz	ARILGAKPNRJOIM-NSHDSACASA-N	-1	3	320.728	2.327	50	30		DEEAHM
C[C@](C#N)(NC(=O)COC(=O)c1ccc(Cl)cc1[O-])C1CC1	ZINC000005101893	401728937	/nfs/dbraw/zinc/72/89/37/401728937.db2.gz	IMUAAKRSYKVVOU-OAHLLOKOSA-N	-1	3	322.748	2.011	50	30		DEEAHM
CCOc1cc(/C=N/n2cnnc2)c(Br)cc1[O-]	ZINC000000172668	401688917	/nfs/dbraw/zinc/68/89/17/401688917.db2.gz	AMTSJWSKNYMYHU-PJQLUOCWSA-N	-1	3	311.139	2.027	50	30		DEEAHM
Cc1cnc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)s1	ZINC000010624678	302355852	/nfs/dbraw/zinc/35/58/52/302355852.db2.gz	WMUPHPFPHCARDU-UHFFFAOYSA-N	-1	3	316.386	2.200	50	30		DEEAHM
CC(C)n1cnc(S(=O)(=O)[N-][C@@H](C#N)c2ccccc2F)c1	ZINC000092386675	539426134	/nfs/dbraw/zinc/42/61/34/539426134.db2.gz	GZPMYQRQXRUSAC-ZDUSSCGKSA-N	-1	3	322.365	2.146	50	30		DEEAHM
C=CC[N-]S(=O)(=O)c1cc(Br)ccc1OCC	ZINC000011566132	401774801	/nfs/dbraw/zinc/77/48/01/401774801.db2.gz	IEKCTTIOCAAODN-UHFFFAOYSA-N	-1	3	320.208	2.312	50	30		DEEAHM
CCOc1nc2cc(C(=O)N[C@H](C)c3ncon3)ccc2[n-]1	ZINC000328594489	404112088	/nfs/dbraw/zinc/11/20/88/404112088.db2.gz	NWTRAROFWWLRMI-MRVPVSSYSA-N	-1	3	301.306	2.410	50	30		DEEAHM
CCOc1nc2ccc(C(=O)N[C@H](C)c3ncon3)cc2[n-]1	ZINC000328594489	404112091	/nfs/dbraw/zinc/11/20/91/404112091.db2.gz	NWTRAROFWWLRMI-MRVPVSSYSA-N	-1	3	301.306	2.410	50	30		DEEAHM
[O-]c1cc(O)ccc1C=NN1CCN(Cc2ccccc2)CC1	ZINC000244899658	225217525	/nfs/dbraw/zinc/21/75/25/225217525.db2.gz	ZNLCFUANDRZZHY-UHFFFAOYSA-N	-1	3	311.385	2.250	50	30		DEEAHM
COc1ccccc1-n1cc([O-])c(-c2nc3ccccc3[nH]2)c1N	ZINC000005012158	401728357	/nfs/dbraw/zinc/72/83/57/401728357.db2.gz	CROFOOOIISPNIU-UHFFFAOYSA-N	-1	3	320.352	2.288	50	30		DEEAHM
C#C[C@](C)(CC)[N-]S(=O)(=O)c1cc(Cl)ccc1OC	ZINC000000384692	401696190	/nfs/dbraw/zinc/69/61/90/401696190.db2.gz	FRQQCEHLRKOFFQ-CYBMUJFWSA-N	-1	3	301.795	2.429	50	30		DEEAHM
[O-]c1ccc2ccccc2c1C=NNc1ccc2nncn2n1	ZINC000002685589	401716418	/nfs/dbraw/zinc/71/64/18/401716418.db2.gz	KKSVFRPQTYVCLN-RQZCQDPDSA-N	-1	3	304.313	2.429	50	30		DEEAHM
COc1cc(C=N[O-])cc(I)c1OC	ZINC000252637812	402659565	/nfs/dbraw/zinc/65/95/65/402659565.db2.gz	XWSRLDIBKGPNKA-UHFFFAOYSA-N	-1	3	307.087	2.117	50	30		DEEAHM
CCOc1ccc(C([O-])=C(C#N)C(=O)Nc2ccccn2)cc1	ZINC000103717625	424848722	/nfs/dbraw/zinc/84/87/22/424848722.db2.gz	WSNYJVVHLDKEEO-AWEZNQCLSA-N	-1	3	309.325	2.441	50	30		DEEAHM
CO[C@H](CS(=O)(=O)[N-]c1[nH]c2ccccc2c1C#N)C1CC1	ZINC000585129336	790323423	/nfs/dbraw/zinc/32/34/23/790323423.db2.gz	GCBDXDKRMDSMFR-CQSZACIVSA-N	-1	3	319.386	2.206	50	30		DEEAHM
Cn1ncnc1[N-]C(=O)c1occc1COc1cccc(C#N)c1	ZINC000084304034	355476225	/nfs/dbraw/zinc/47/62/25/355476225.db2.gz	XRLSCXJZCXSHPL-UHFFFAOYSA-N	-1	3	323.312	2.111	50	30		DEEAHM
[O-]c1cc(O)ccc1/C=N/N1CCN(Cc2ccccc2)CC1	ZINC000019419371	182122657	/nfs/dbraw/zinc/12/26/57/182122657.db2.gz	ZNLCFUANDRZZHY-CPNJWEJPSA-N	-1	3	311.385	2.250	50	30		DEEAHM
O=C(c1cccc2c1-c1ccccc1/C2=N\[O-])N1CCOCC1	ZINC000100850140	296255281	/nfs/dbraw/zinc/25/52/81/296255281.db2.gz	WRUZWVKNAQOFOL-HTXNQAPBSA-N	-1	3	308.337	2.366	50	30		DEEAHM
N#Cc1ccc(C(=O)[N-]c2n[nH]c(Cc3cccc(F)c3)n2)nc1	ZINC000096004824	402046014	/nfs/dbraw/zinc/04/60/14/402046014.db2.gz	KVCPGVCETVQFOZ-UHFFFAOYSA-N	-1	3	322.303	2.054	50	30		DEEAHM
COc1ccc(-c2nn(CCC#N)cc2C=N[O-])cc1OC	ZINC000254559266	402671103	/nfs/dbraw/zinc/67/11/03/402671103.db2.gz	TZOPPNXKOOXDIO-UHFFFAOYSA-N	-1	3	300.318	2.289	50	30		DEEAHM
CCOC(=O)c1c(C)[n-]nc1N=NCc1ccc(OC)cc1	ZINC000004336908	181099347	/nfs/dbraw/zinc/09/93/47/181099347.db2.gz	RAGRMJMTNYFOEM-CXUHLZMHSA-N	-1	3	302.334	2.349	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCCCC1	ZINC000013987551	401805649	/nfs/dbraw/zinc/80/56/49/401805649.db2.gz	XOJBVNBZAMWZCK-UHFFFAOYSA-N	-1	3	301.390	2.199	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H](C)C[C@H](C)C1	ZINC000009609153	401764349	/nfs/dbraw/zinc/76/43/49/401764349.db2.gz	CSGVYNQYHSCBSB-RYUDHWBXSA-N	-1	3	315.417	2.301	50	30		DEEAHM
N#CCCN(CCC(F)(F)F)C(=O)c1ccc(O)cc1[O-]	ZINC000097059736	402103875	/nfs/dbraw/zinc/10/38/75/402103875.db2.gz	GBBJBANLKLEEBN-UHFFFAOYSA-N	-1	3	302.252	2.406	50	30		DEEAHM
CC([O-])=C(N=Nc1ccccc1)S(=O)(=O)c1ccccc1	ZINC000101400554	402144743	/nfs/dbraw/zinc/14/47/43/402144743.db2.gz	RZQNILRFUKLCOL-BMRADRMJSA-N	-1	3	302.355	2.475	50	30		DEEAHM
CC(=O)/C(=N\[N-]c1ccccc1)S(=O)(=O)c1ccccc1	ZINC000101400554	402144744	/nfs/dbraw/zinc/14/47/44/402144744.db2.gz	RZQNILRFUKLCOL-BMRADRMJSA-N	-1	3	302.355	2.475	50	30		DEEAHM
COc1cc(/C=C2/CCc3c(cnn3C)C2=O)cc(OC)c1[O-]	ZINC000096400706	286190183	/nfs/dbraw/zinc/19/01/83/286190183.db2.gz	YPBJRFVRKHYUGB-WDZFZDKYSA-N	-1	3	314.341	2.355	50	30		DEEAHM
N#CC(C(=O)Nc1ncccn1)=C([O-])c1coc2ccccc21	ZINC000101974710	424847400	/nfs/dbraw/zinc/84/74/00/424847400.db2.gz	YXJAKSANVSMDOJ-LLVKDONJSA-N	-1	3	306.281	2.184	50	30		DEEAHM
[O-]c1cc(O)ccc1/C=N/NC(=S)NCc1ccccc1	ZINC000006223167	181320925	/nfs/dbraw/zinc/32/09/25/181320925.db2.gz	POQPXHRKLFLVPF-LICLKQGHSA-N	-1	3	301.371	2.096	50	30		DEEAHM
N#CCCN(C(=O)COC(=O)c1ccc([O-])cc1)c1ccccc1	ZINC000003288406	401724479	/nfs/dbraw/zinc/72/44/79/401724479.db2.gz	UCQDHXPFCFVJSF-UHFFFAOYSA-N	-1	3	324.336	2.496	50	30		DEEAHM
CCCCCCCCOC(=O)C=Cc1c(C)[nH]c(=O)[n-]c1=O	ZINC000002254576	401713013	/nfs/dbraw/zinc/71/30/13/401713013.db2.gz	YNFOUVZWWJDXIT-MDZDMXLPSA-N	-1	3	308.378	2.289	50	30		DEEAHM
N/C(=N\[O-])c1ccc(-n2cnc(Cl)c2Cl)c([N+](=O)[O-])c1	ZINC000008552820	401754191	/nfs/dbraw/zinc/75/41/91/401754191.db2.gz	XUPZOKKKJDDOCM-UHFFFAOYSA-N	-1	3	316.104	2.182	50	30		DEEAHM
CCOc1nc2cc(C(=O)N[C@@H](C)c3ncon3)ccc2[n-]1	ZINC000328594490	404112195	/nfs/dbraw/zinc/11/21/95/404112195.db2.gz	NWTRAROFWWLRMI-QMMMGPOBSA-N	-1	3	301.306	2.410	50	30		DEEAHM
CCOc1nc2ccc(C(=O)N[C@@H](C)c3ncon3)cc2[n-]1	ZINC000328594490	404112198	/nfs/dbraw/zinc/11/21/98/404112198.db2.gz	NWTRAROFWWLRMI-QMMMGPOBSA-N	-1	3	301.306	2.410	50	30		DEEAHM
CCOc1ccc(C([O-])=C(C#N)C(=O)Nc2ccccn2)cc1	ZINC000103717623	424848473	/nfs/dbraw/zinc/84/84/73/424848473.db2.gz	WSNYJVVHLDKEEO-CQSZACIVSA-N	-1	3	309.325	2.441	50	30		DEEAHM
O=c1nncc(NN=Cc2ccc(OCc3ccccc3)cc2)[n-]1	ZINC000003946763	181058940	/nfs/dbraw/zinc/05/89/40/181058940.db2.gz	XAPJLOWMHTXTQZ-VCHYOVAHSA-N	-1	3	321.340	2.190	50	30		DEEAHM
C=CCNc1nc(N)c([N+](=O)[O-])c([N-]c2ccccc2F)n1	ZINC000004305912	181095003	/nfs/dbraw/zinc/09/50/03/181095003.db2.gz	MXMDNCJPFHYCFX-UHFFFAOYSA-N	-1	3	304.285	2.448	50	30		DEEAHM
N#CC1([N-]S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1	ZINC000071914019	354899026	/nfs/dbraw/zinc/89/90/26/354899026.db2.gz	UGTMPUHEOACODY-UHFFFAOYSA-N	-1	3	305.186	2.469	50	30		DEEAHM
CC(=N[O-])c1ccc(N=CC2C(=O)OC(C)(C)OC2=O)cc1	ZINC000100942355	402143330	/nfs/dbraw/zinc/14/33/30/402143330.db2.gz	DJWPSAWJPUZTIV-RQZCQDPDSA-N	-1	3	304.302	2.017	50	30		DEEAHM
O=C(Nc1nnc(-c2ccccn2)[n-]1)c1n[nH]c2ccccc21	ZINC000044944158	424814640	/nfs/dbraw/zinc/81/46/40/424814640.db2.gz	JFIUOBBMXLZRJF-UHFFFAOYSA-N	-1	3	305.301	2.379	50	30		DEEAHM
O=C(Nc1nc(-c2ccccn2)n[n-]1)c1n[nH]c2ccccc21	ZINC000044944158	424814641	/nfs/dbraw/zinc/81/46/41/424814641.db2.gz	JFIUOBBMXLZRJF-UHFFFAOYSA-N	-1	3	305.301	2.379	50	30		DEEAHM
CCCc1cc(=O)[n-]c(NC(=N)Nc2ccc(OCC)cc2)n1	ZINC000020101068	521342670	/nfs/dbraw/zinc/34/26/70/521342670.db2.gz	NBSHKMOZBZCKRN-UHFFFAOYSA-N	-1	3	315.377	2.179	50	30		DEEAHM
Cc1ccc(S(=O)(=O)N/N=C\c2cccc(O)c2[O-])c(C)c1	ZINC000032575618	525516947	/nfs/dbraw/zinc/51/69/47/525516947.db2.gz	DTAKHRVDFHRPGT-SXGWCWSVSA-N	-1	3	320.370	2.027	50	30		DEEAHM
Cc1cc(=O)[n-]c(NN=C2CCN(Cc3ccccc3)CC2)n1	ZINC000005072784	181201067	/nfs/dbraw/zinc/20/10/67/181201067.db2.gz	XGKSKNGALGEZAF-UHFFFAOYSA-N	-1	3	311.389	2.142	50	30		DEEAHM
C=CC[C@]1(C(=O)[O-])CCCN(Cc2cnc(N(C)C)s2)C1	ZINC000091505386	193066260	/nfs/dbraw/zinc/06/62/60/193066260.db2.gz	XEWMCROAEKNJHG-HNNXBMFYSA-N	-1	3	309.435	2.452	50	30		DEEAHM
CCC(=NNS(=O)(=O)c1ccccc1)c1ccccc1[O-]	ZINC000252612043	402659697	/nfs/dbraw/zinc/65/96/97/402659697.db2.gz	IPHXMISRRDMDCJ-UHFFFAOYSA-N	-1	3	304.371	2.485	50	30		DEEAHM
CC([O-])=C(N=Nc1ccccc1)S(=O)(=O)c1ccccc1	ZINC000252627690	402659701	/nfs/dbraw/zinc/65/97/01/402659701.db2.gz	RZQNILRFUKLCOL-UHFFFAOYSA-N	-1	3	302.355	2.475	50	30		DEEAHM
CC(=O)C(=N[N-]c1ccccc1)S(=O)(=O)c1ccccc1	ZINC000252627690	402659703	/nfs/dbraw/zinc/65/97/03/402659703.db2.gz	RZQNILRFUKLCOL-UHFFFAOYSA-N	-1	3	302.355	2.475	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1[C@@H](C)CC1(C)C	ZINC000048275159	424832002	/nfs/dbraw/zinc/83/20/02/424832002.db2.gz	SASATIREXPCPCK-JTQLQIEISA-N	-1	3	301.390	2.195	50	30		DEEAHM
O=C1[N-]C(=Cc2ccccc2)C(=O)C1=CNCc1ccccc1	ZINC000102402417	424847681	/nfs/dbraw/zinc/84/76/81/424847681.db2.gz	XTQNRYWCRVIUTO-SAXGTCMASA-N	-1	3	304.349	2.400	50	30		DEEAHM
N#Cc1c(N)nc2c(c1-c1ccc([O-])c(O)c1)N1CCC2CC1	ZINC000102428549	332225700	/nfs/dbraw/zinc/22/57/00/332225700.db2.gz	GPPGSBXHFXCDLL-UHFFFAOYSA-N	-1	3	308.341	2.311	50	30		DEEAHM
COc1cc(C([O-])=C(C#N)C(=O)Nc2ccccn2)ccc1C	ZINC000104055766	539437451	/nfs/dbraw/zinc/43/74/51/539437451.db2.gz	WYPMTVLFKOXJGZ-ZDUSSCGKSA-N	-1	3	309.325	2.360	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1cccs1	ZINC000072274741	191097484	/nfs/dbraw/zinc/09/74/84/191097484.db2.gz	HTHWJEDCRSSYSE-UHFFFAOYSA-N	-1	3	315.398	2.174	50	30		DEEAHM
C=C[C@H](C)NC(=S)NN=c1nc(SC)[n-]cc1Cl	ZINC000005671431	401730241	/nfs/dbraw/zinc/73/02/41/401730241.db2.gz	FNUVRUPYZWSHIS-LURJTMIESA-N	-1	3	303.844	2.217	50	30		DEEAHM
N#Cc1ccccc1C=CC(=O)Nc1nc(-c2ccccc2)n[n-]1	ZINC000008775823	401757114	/nfs/dbraw/zinc/75/71/14/401757114.db2.gz	PHOXBPURVNFIKF-ZHACJKMWSA-N	-1	3	315.336	2.417	50	30		DEEAHM
C=CC[N-]S(=O)(=O)c1cc(F)c(Br)cc1OC	ZINC000096500055	402097673	/nfs/dbraw/zinc/09/76/73/402097673.db2.gz	UOGJCBDUDMUUCV-UHFFFAOYSA-N	-1	3	324.171	2.061	50	30		DEEAHM
CN1/C(=C/c2ccc([O-])cc2)C(=O)c2ccccc2S1(=O)=O	ZINC000009476641	289789607	/nfs/dbraw/zinc/78/96/07/289789607.db2.gz	RDPWFYCMGXTBHU-GXDHUFHOSA-N	-1	3	315.350	2.250	50	30		DEEAHM
O=C(CC1=C(c2ccccc2)CCC1=O)NCc1cc(=O)[n-]cn1	ZINC000952868642	792784807	/nfs/dbraw/zinc/78/48/07/792784807.db2.gz	BWILTCZLRIYPFZ-UHFFFAOYSA-N	-1	3	323.352	2.005	50	30		DEEAHM
CCOC(=O)C(=N[N-]c1cccc(C)c1)C(=O)C(F)(F)F	ZINC000002171737	180913651	/nfs/dbraw/zinc/91/36/51/180913651.db2.gz	RXXUZBDXCWVDIB-VCHYOVAHSA-N	-1	3	302.252	2.457	50	30		DEEAHM
Cc1cc(=O)[n-]c(NC(=N)Nc2ccc(Cl)cc2Cl)n1	ZINC000018128691	182094068	/nfs/dbraw/zinc/09/40/68/182094068.db2.gz	ZIAUOHQKAVWXQM-UHFFFAOYSA-N	-1	3	312.160	2.443	50	30		DEEAHM
N=C(Nc1ccc(Cl)cc1)Nc1nc2c(c(=O)[n-]1)CCCC2	ZINC000020064252	182184830	/nfs/dbraw/zinc/18/48/30/182184830.db2.gz	LVQSTYWRPNNVPL-UHFFFAOYSA-N	-1	3	317.780	2.360	50	30		DEEAHM
C=C(C)CN1CCN([C@H](C(=O)[O-])c2c[nH]c3ccccc32)CC1	ZINC000020677236	182243238	/nfs/dbraw/zinc/24/32/38/182243238.db2.gz	XRMYWBBSIPOVSZ-KRWDZBQOSA-N	-1	3	313.401	2.487	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCc1nc(C(C)(C)C)no1	ZINC000109525104	194271214	/nfs/dbraw/zinc/27/12/14/194271214.db2.gz	BQMNMMYDJZVTTM-UHFFFAOYSA-N	-1	3	300.362	2.329	50	30		DEEAHM
C[C@@](C#N)(NC(=O)COC(=O)c1ccc(Cl)cc1[O-])C1CC1	ZINC000005101894	401728958	/nfs/dbraw/zinc/72/89/58/401728958.db2.gz	IMUAAKRSYKVVOU-HNNXBMFYSA-N	-1	3	322.748	2.011	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1ccoc1	ZINC000075121885	401749992	/nfs/dbraw/zinc/74/99/92/401749992.db2.gz	YJXBKKPTOIPDTK-UHFFFAOYSA-N	-1	3	313.357	2.048	50	30		DEEAHM
CCCCCOc1cccc(C=NNc2[n-]c(=O)nnc2C)c1	ZINC000004422778	520259045	/nfs/dbraw/zinc/25/90/45/520259045.db2.gz	DHQGAWWQRGNRLC-GZTJUZNOSA-N	-1	3	315.377	2.488	50	30		DEEAHM
CC(C)([N-]S(=O)(=O)c1ccccc1C#N)c1nccs1	ZINC000082352931	185177001	/nfs/dbraw/zinc/17/70/01/185177001.db2.gz	OHCQIRDUVDSEEZ-UHFFFAOYSA-N	-1	3	307.400	2.228	50	30		DEEAHM
CCOc1cccc(C([O-])=C(C#N)C(=O)Nc2ccccn2)c1	ZINC000104055580	539437302	/nfs/dbraw/zinc/43/73/02/539437302.db2.gz	GSTWFXVFPFMCNN-CQSZACIVSA-N	-1	3	309.325	2.441	50	30		DEEAHM
CC(=O)N1CCc2c(C#N)c([N-]C(=O)c3ccco3)sc2C1	ZINC000004275190	181090796	/nfs/dbraw/zinc/09/07/96/181090796.db2.gz	SSARGDVAZWJZGC-UHFFFAOYSA-N	-1	3	315.354	2.370	50	30		DEEAHM
Cc1ncc(C(=O)N(CC#Cc2ccccc2)CC(C)C)c(=O)[n-]1	ZINC000055089725	402075610	/nfs/dbraw/zinc/07/56/10/402075610.db2.gz	TXHPTXGMUQMLDL-UHFFFAOYSA-N	-1	3	323.396	2.228	50	30		DEEAHM
CCOC([O-])=NC(=O)C(=CNc1ccc(Cl)cc1)C(C)=O	ZINC000100911966	402142889	/nfs/dbraw/zinc/14/28/89/402142889.db2.gz	ZKMJTBVAWCENML-WQLSENKSSA-N	-1	3	310.737	2.498	50	30		DEEAHM
CCOC(=O)[N-]C(=O)C(=CNc1ccc(Cl)cc1)C(C)=O	ZINC000100911966	402142892	/nfs/dbraw/zinc/14/28/92/402142892.db2.gz	ZKMJTBVAWCENML-WQLSENKSSA-N	-1	3	310.737	2.498	50	30		DEEAHM
Cc1cc(=O)[n-]c(-c2cccc(OC(=O)c3ccc(C#N)[nH]3)c2)n1	ZINC000154407753	402211588	/nfs/dbraw/zinc/21/15/88/402211588.db2.gz	QMEXCNVAEVLJAL-UHFFFAOYSA-N	-1	3	320.308	2.164	50	30		DEEAHM
O=C(ON=Cc1ccc(O)cc1[O-])c1cccc([N+](=O)[O-])c1	ZINC000252619417	402659734	/nfs/dbraw/zinc/65/97/34/402659734.db2.gz	LOVGNHSKHALZDJ-UHFFFAOYSA-N	-1	3	302.242	2.197	50	30		DEEAHM
CCOc1ccc(S(=O)(=O)NN=Cc2ccccc2[O-])cc1	ZINC000254874520	402671612	/nfs/dbraw/zinc/67/16/12/402671612.db2.gz	HTFUSSUWITZVBZ-UHFFFAOYSA-N	-1	3	320.370	2.103	50	30		DEEAHM
N#Cc1c2c(sc1[N-]C(=O)c1cnn3cccnc13)CCC2	ZINC000001064351	264023610	/nfs/dbraw/zinc/02/36/10/264023610.db2.gz	GAANQNOYKVTPMI-UHFFFAOYSA-N	-1	3	309.354	2.403	50	30		DEEAHM
N#CC(C(=O)Nc1ncccn1)=C([O-])c1coc2ccccc21	ZINC000101974715	424847449	/nfs/dbraw/zinc/84/74/49/424847449.db2.gz	YXJAKSANVSMDOJ-NSHDSACASA-N	-1	3	306.281	2.184	50	30		DEEAHM
Cc1csc(=O)n1CCC(=O)Nc1nnc(C(F)(F)F)[n-]1	ZINC000026253052	526306583	/nfs/dbraw/zinc/30/65/83/526306583.db2.gz	YNRPPMAOWQQLNL-UHFFFAOYSA-N	-1	3	321.284	2.033	50	30		DEEAHM
Cc1csc(=O)n1CCC(=O)Nc1nc(C(F)(F)F)n[n-]1	ZINC000026253052	526306589	/nfs/dbraw/zinc/30/65/89/526306589.db2.gz	YNRPPMAOWQQLNL-UHFFFAOYSA-N	-1	3	321.284	2.033	50	30		DEEAHM
[O-]/N=C(/c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1	ZINC000001401101	180862005	/nfs/dbraw/zinc/86/20/05/180862005.db2.gz	HPVJEWWZJJTXLH-YVLHZVERSA-N	-1	3	309.675	2.222	50	30		DEEAHM
Cn1nc([N+](=O)[O-])nc1N=NCc1c([O-])ccc2ccccc21	ZINC000004372849	181103332	/nfs/dbraw/zinc/10/33/32/181103332.db2.gz	SPIZLLAKHJSWON-OVCLIPMQSA-N	-1	3	312.289	2.028	50	30		DEEAHM
C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2[O-])C1=O	ZINC000004691578	181137774	/nfs/dbraw/zinc/13/77/74/181137774.db2.gz	GTDANRUICDBNNK-JXMROGBWSA-N	-1	3	323.146	2.233	50	30		DEEAHM
CCOC(=O)C(=N[N-]c1ccc(Cl)cc1[N+](=O)[O-])C(C)=O	ZINC000004989703	181185960	/nfs/dbraw/zinc/18/59/60/181185960.db2.gz	AVAIQKBEGQIIOY-RVDMUPIBSA-N	-1	3	313.697	2.168	50	30		DEEAHM
Cc1nc2c(c(=O)[n-]1)CN(c1nc(C)c(C#N)cc1Cl)C2	ZINC000585132789	357336153	/nfs/dbraw/zinc/33/61/53/357336153.db2.gz	WBLKPHDFHIXMMO-UHFFFAOYSA-N	-1	3	301.737	2.239	50	30		DEEAHM
C=CCOc1ccc([C@@H]2CC(=O)Nc3nc(C)[n-]c(=O)c32)cc1	ZINC000017028632	182068277	/nfs/dbraw/zinc/06/82/77/182068277.db2.gz	WIEMZXKMXUVPOZ-ZDUSSCGKSA-N	-1	3	311.341	2.117	50	30		DEEAHM
COc1nc(NC(=O)Cc2coc(-c3ccc(F)cc3)n2)n[n-]1	ZINC000097048547	402103016	/nfs/dbraw/zinc/10/30/16/402103016.db2.gz	PNRQWLQCKHQFHE-UHFFFAOYSA-N	-1	3	317.280	2.438	50	30		DEEAHM
COc1nnc(NC(=O)Cc2coc(-c3ccc(F)cc3)n2)[n-]1	ZINC000097048547	402103020	/nfs/dbraw/zinc/10/30/20/402103020.db2.gz	PNRQWLQCKHQFHE-UHFFFAOYSA-N	-1	3	317.280	2.438	50	30		DEEAHM
COc1n[n-]c(NC(=O)Cc2coc(-c3ccc(F)cc3)n2)n1	ZINC000097048547	402103022	/nfs/dbraw/zinc/10/30/22/402103022.db2.gz	PNRQWLQCKHQFHE-UHFFFAOYSA-N	-1	3	317.280	2.438	50	30		DEEAHM
Cn1ncc(/N=C/c2ccc([O-])cc2)c1C(=O)NCc1ccco1	ZINC000002798146	527563710	/nfs/dbraw/zinc/56/37/10/527563710.db2.gz	UQUPIZBOMNZHPA-GIJQJNRQSA-N	-1	3	324.340	2.399	50	30		DEEAHM
COc1ccc([N+](=O)[O-])cc1[N-]N=C1C(=O)CC(C)(C)CC1=O	ZINC000004656916	181133024	/nfs/dbraw/zinc/13/30/24/181133024.db2.gz	XTWXVNLMVALUNI-UHFFFAOYSA-N	-1	3	319.317	2.330	50	30		DEEAHM
N/C(=N/[O-])c1nc(N)nc(N(c2ccccc2)c2ccccc2)n1	ZINC000004707651	181140379	/nfs/dbraw/zinc/14/03/79/181140379.db2.gz	NDSSDORUFOKWIZ-UHFFFAOYSA-N	-1	3	321.344	2.018	50	30		DEEAHM
N#Cc1ccccc1OCC(=O)Nc1nnc(-c2ccccn2)[n-]1	ZINC000053524705	402057605	/nfs/dbraw/zinc/05/76/05/402057605.db2.gz	PYTWKYOWVITONK-UHFFFAOYSA-N	-1	3	320.312	2.405	50	30		DEEAHM
N#Cc1ccccc1OCC(=O)Nc1nc(-c2ccccn2)n[n-]1	ZINC000053524705	402057606	/nfs/dbraw/zinc/05/76/06/402057606.db2.gz	PYTWKYOWVITONK-UHFFFAOYSA-N	-1	3	320.312	2.405	50	30		DEEAHM
N#Cc1ccccc1OCC(=O)Nc1n[n-]c(-c2ccccn2)n1	ZINC000053524705	402057609	/nfs/dbraw/zinc/05/76/09/402057609.db2.gz	PYTWKYOWVITONK-UHFFFAOYSA-N	-1	3	320.312	2.405	50	30		DEEAHM
CS(=O)(=O)[N-]c1ccc(C(=O)/C=C\c2cccnc2)cc1	ZINC000096189861	402066761	/nfs/dbraw/zinc/06/67/61/402066761.db2.gz	FXMFXADAZUBLJT-WTKPLQERSA-N	-1	3	302.355	2.349	50	30		DEEAHM
CCN(CC)c1ccc(C=NNC(=S)NC(C)C)c([O-])c1	ZINC000254708549	402671445	/nfs/dbraw/zinc/67/14/45/402671445.db2.gz	MYJGCPJQTUJRFS-UHFFFAOYSA-N	-1	3	308.451	2.445	50	30		DEEAHM
Cc1cccc(S(=O)(=O)[N-]CC(F)(F)C(F)F)c1C#N	ZINC000585141466	357338697	/nfs/dbraw/zinc/33/86/97/357338697.db2.gz	VFUWRBGHTLVAGL-UHFFFAOYSA-N	-1	3	310.272	2.045	50	30		DEEAHM
Cc1sc(NN=Cc2ccc(Br)cc2)nc1[O-]	ZINC000006007965	181305582	/nfs/dbraw/zinc/30/55/82/181305582.db2.gz	LPUPNRHGLZLIRM-PQHBYJLHSA-N	-1	3	312.192	2.391	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCc2ccccc21	ZINC000008133195	401749049	/nfs/dbraw/zinc/74/90/49/401749049.db2.gz	CXUMIISMZFVANU-UHFFFAOYSA-N	-1	3	321.380	2.385	50	30		DEEAHM
Cc1cc(=O)[n-]c(NC(=N)Nc2ccccc2C(F)(F)F)n1	ZINC000012653146	401789493	/nfs/dbraw/zinc/78/94/93/401789493.db2.gz	PDFOAAMZYZAWIN-UHFFFAOYSA-N	-1	3	311.267	2.155	50	30		DEEAHM
Cc1nc(C)c(C(=O)C=Cc2cnn(-c3ccccc3)c2)c(=O)[n-]1	ZINC000012849188	401792867	/nfs/dbraw/zinc/79/28/67/401792867.db2.gz	ILYGXMPUVQPDOF-CMDGGOBGSA-N	-1	3	320.352	2.469	50	30		DEEAHM
Cc1c(C(=O)N2CCOCC2)oc2c1/C(=N\[O-])CC(C)(C)C2	ZINC000100931422	402142938	/nfs/dbraw/zinc/14/29/38/402142938.db2.gz	HRRJOCPIDSRZDC-BOPFTXTBSA-N	-1	3	306.362	2.211	50	30		DEEAHM
C=CCn1c(SCc2cc(=O)c([O-])co2)nnc1C1CC1	ZINC000078807398	185113023	/nfs/dbraw/zinc/11/30/23/185113023.db2.gz	GUYQKGVXQGLMQY-UHFFFAOYSA-N	-1	3	305.359	2.293	50	30		DEEAHM
N#Cc1ccc(NC2CC2)c([N-]S(=O)(=O)C[C@H]2CCCO2)c1	ZINC000193353320	201037950	/nfs/dbraw/zinc/03/79/50/201037950.db2.gz	IHAYGICJWFFQGV-CYBMUJFWSA-N	-1	3	321.402	2.053	50	30		DEEAHM
N#Cc1ccc(CN2CCN(C(=O)c3ccccc3[O-])CC2)cc1	ZINC000023437389	182361385	/nfs/dbraw/zinc/36/13/85/182361385.db2.gz	HPYNWMROGMDPOG-UHFFFAOYSA-N	-1	3	321.380	2.222	50	30		DEEAHM
CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)[n-]1	ZINC000004999544	401727972	/nfs/dbraw/zinc/72/79/72/401727972.db2.gz	YHXXNLGVMLXVJF-UHFFFAOYSA-N	-1	3	310.408	2.314	50	30		DEEAHM
CSc1n[n-]c(NC(=O)CSc2nc(C)cc(C)n2)n1	ZINC000004999544	401727974	/nfs/dbraw/zinc/72/79/74/401727974.db2.gz	YHXXNLGVMLXVJF-UHFFFAOYSA-N	-1	3	310.408	2.314	50	30		DEEAHM
CSc1nc(NC(=O)CSc2nc(C)cc(C)n2)n[n-]1	ZINC000004999544	401727976	/nfs/dbraw/zinc/72/79/76/401727976.db2.gz	YHXXNLGVMLXVJF-UHFFFAOYSA-N	-1	3	310.408	2.314	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(C)CC1	ZINC000008774365	401756168	/nfs/dbraw/zinc/75/61/68/401756168.db2.gz	WFNIHUDYQRGARU-UHFFFAOYSA-N	-1	3	301.390	2.055	50	30		DEEAHM
COCc1cc(=O)[n-]c(NC(=N)Nc2cccc3ccccc32)n1	ZINC000013107212	401796627	/nfs/dbraw/zinc/79/66/27/401796627.db2.gz	QBVIJPJIGQFGFC-UHFFFAOYSA-N	-1	3	323.356	2.128	50	30		DEEAHM
C[C@H](C#N)[N-]S(=O)(=O)c1cc(Br)ccc1Cl	ZINC000089368615	401943290	/nfs/dbraw/zinc/94/32/90/401943290.db2.gz	GEVRJEGAOGRKKB-ZCFIWIBFSA-N	-1	3	323.599	2.293	50	30		DEEAHM
CC(C)NC(=S)NN=Cc1cc(Br)ccc1[O-]	ZINC000254836205	402671607	/nfs/dbraw/zinc/67/16/07/402671607.db2.gz	QDDHNSOBCFFRNK-UHFFFAOYSA-N	-1	3	316.224	2.361	50	30		DEEAHM
C[C@@H](Cc1ccccc1)NC(=O)CO/N=C/c1ccccc1[O-]	ZINC000004990077	524913739	/nfs/dbraw/zinc/91/37/39/524913739.db2.gz	VQMYPSAYHUORPC-BXUJETTOSA-N	-1	3	312.369	2.490	50	30		DEEAHM
Cc1cc(=O)[n-]c(NC(=N)Nc2cccc(C(F)(F)F)c2)n1	ZINC000005790281	181284405	/nfs/dbraw/zinc/28/44/05/181284405.db2.gz	QSNIXWSCVYGZMC-UHFFFAOYSA-N	-1	3	311.267	2.155	50	30		DEEAHM
CCOC(=O)c1c(C)[n-]nc1N=NCc1ccc([N+](=O)[O-])cc1	ZINC000004337424	401726134	/nfs/dbraw/zinc/72/61/34/401726134.db2.gz	KQCNLXLICSKTOG-OVCLIPMQSA-N	-1	3	317.305	2.249	50	30		DEEAHM
N#CC1([N-]S(=O)(=O)c2ccc(F)cc2C(F)(F)F)CC1	ZINC000089768473	401961584	/nfs/dbraw/zinc/96/15/84/401961584.db2.gz	FGKYRDVOCUODAW-UHFFFAOYSA-N	-1	3	308.256	2.179	50	30		DEEAHM
C[C@H](C#N)C[N-]S(=O)(=O)c1ccc(Br)c(F)c1	ZINC000096451073	402090421	/nfs/dbraw/zinc/09/04/21/402090421.db2.gz	HWHCSORAQBEPIN-SSDOTTSWSA-N	-1	3	321.171	2.026	50	30		DEEAHM
Cc1ccc([O-])c(CN2CCCN(c3ncccc3C#N)CC2)n1	ZINC000096489671	402095932	/nfs/dbraw/zinc/09/59/32/402095932.db2.gz	PTRYEOUOQSKUDE-UHFFFAOYSA-N	-1	3	323.400	2.075	50	30		DEEAHM
O=C(Nc1nnc(-c2ccccn2)[n-]1)[C@H]1Cc2ccccc2O1	ZINC000058369700	402101066	/nfs/dbraw/zinc/10/10/66/402101066.db2.gz	UYSRKFDYCARWLP-CYBMUJFWSA-N	-1	3	307.313	2.458	50	30		DEEAHM
O=C(Nc1nc(-c2ccccn2)n[n-]1)[C@H]1Cc2ccccc2O1	ZINC000058369700	402101069	/nfs/dbraw/zinc/10/10/69/402101069.db2.gz	UYSRKFDYCARWLP-CYBMUJFWSA-N	-1	3	307.313	2.458	50	30		DEEAHM
O=C(Nc1n[n-]c(-c2ccccn2)n1)[C@H]1Cc2ccccc2O1	ZINC000058369700	402101070	/nfs/dbraw/zinc/10/10/70/402101070.db2.gz	UYSRKFDYCARWLP-CYBMUJFWSA-N	-1	3	307.313	2.458	50	30		DEEAHM
CN(Cc1cccc(-c2nnn[n-]2)c1)C(=O)c1ccccc1C#N	ZINC000220525006	402301514	/nfs/dbraw/zinc/30/15/14/402301514.db2.gz	BWFLQRAZOBMZMA-UHFFFAOYSA-N	-1	3	318.340	2.011	50	30		DEEAHM
CN(Cc1cccc(-c2nn[n-]n2)c1)C(=O)c1ccccc1C#N	ZINC000220525006	402301515	/nfs/dbraw/zinc/30/15/15/402301515.db2.gz	BWFLQRAZOBMZMA-UHFFFAOYSA-N	-1	3	318.340	2.011	50	30		DEEAHM
CC1(C)Cc2n[nH]c(=O)cc2C(=NN=Cc2ccccc2[O-])C1	ZINC000004815630	276151336	/nfs/dbraw/zinc/15/13/36/276151336.db2.gz	HVJRGYVZPDLDLA-DBUPELKSSA-N	-1	3	310.357	2.271	50	30		DEEAHM
O=c1c2[nH]c3ccccc3c2ncn1/N=C/c1ccccc1[O-]	ZINC000000492768	401699472	/nfs/dbraw/zinc/69/94/72/401699472.db2.gz	ABQKFEZTCBUIFN-DJKKODMXSA-N	-1	3	304.309	2.466	50	30		DEEAHM
C=CCNC(=S)NN=Cc1cc(Br)ccc1[O-]	ZINC000252477018	402653853	/nfs/dbraw/zinc/65/38/53/402653853.db2.gz	GUTDAZJLDXFFDD-UHFFFAOYSA-N	-1	3	314.208	2.139	50	30		DEEAHM
O=C1CN(N=Cc2ccc(OCc3ccccc3)cc2)C(=O)[N-]1	ZINC000263627884	640457266	/nfs/dbraw/zinc/45/72/66/640457266.db2.gz	XSQZIZJCWHSXCN-UHFFFAOYSA-N	-1	3	309.325	2.151	50	30		DEEAHM
COc1ccc(OC)c(/N=C/c2c([O-])c(C)ncc2CO)c1	ZINC000005110636	181204659	/nfs/dbraw/zinc/20/46/59/181204659.db2.gz	XITHRMVFMXBKEW-QGMBQPNBSA-N	-1	3	302.330	2.356	50	30		DEEAHM
CCCOC(=O)c1ccc([N-]N=C(C(C)=O)C(=O)OCC)cc1	ZINC000006636227	181363109	/nfs/dbraw/zinc/36/31/09/181363109.db2.gz	GIEMJTNNXUYDHY-NBVRZTHBSA-N	-1	3	320.345	2.173	50	30		DEEAHM
N=C(Nc1cccc(Cl)c1)Nc1nc2c(c(=O)[n-]1)CCC2	ZINC000008685832	401754467	/nfs/dbraw/zinc/75/44/67/401754467.db2.gz	XRLKIWVBXZGVRF-UHFFFAOYSA-N	-1	3	303.753	2.383	50	30		DEEAHM
Cc1nc(C)c(C(=O)C=Cc2ccc3c(c2)OCCO3)c(=O)[n-]1	ZINC000012888642	401793378	/nfs/dbraw/zinc/79/33/78/401793378.db2.gz	WIUVMPQAUIYIIP-HWKANZROSA-N	-1	3	312.325	2.054	50	30		DEEAHM
N#Cc1cccc(OCC(=O)Nc2nnc(-c3ccccn3)[n-]2)c1	ZINC000053528201	402057353	/nfs/dbraw/zinc/05/73/53/402057353.db2.gz	QOBBNJBAAAADCI-UHFFFAOYSA-N	-1	3	320.312	2.405	50	30		DEEAHM
N#Cc1cccc(OCC(=O)Nc2nc(-c3ccccn3)n[n-]2)c1	ZINC000053528201	402057355	/nfs/dbraw/zinc/05/73/55/402057355.db2.gz	QOBBNJBAAAADCI-UHFFFAOYSA-N	-1	3	320.312	2.405	50	30		DEEAHM
N#Cc1cccc(OCC(=O)Nc2n[n-]c(-c3ccccn3)n2)c1	ZINC000053528201	402057358	/nfs/dbraw/zinc/05/73/58/402057358.db2.gz	QOBBNJBAAAADCI-UHFFFAOYSA-N	-1	3	320.312	2.405	50	30		DEEAHM
O=c1c2[nH]c3ccccc3c2ncn1/N=C/c1ccc(O)cc1[O-]	ZINC000004826973	181157957	/nfs/dbraw/zinc/15/79/57/181157957.db2.gz	MDSABNYVXIMYKD-UFWORHAWSA-N	-1	3	320.308	2.171	50	30		DEEAHM
O=S(=O)(N/N=C/c1cc(Cl)ccc1[O-])c1ccccc1	ZINC000005684476	181272341	/nfs/dbraw/zinc/27/23/41/181272341.db2.gz	ZVBMHPHWYIUCGG-OQLLNIDSSA-N	-1	3	310.762	2.358	50	30		DEEAHM
CCCc1cc(=O)[n-]c(NC(=N)Nc2cccc(Cl)c2)n1	ZINC000020064257	182184437	/nfs/dbraw/zinc/18/44/37/182184437.db2.gz	HHJGRUDFWLMVNG-UHFFFAOYSA-N	-1	3	305.769	2.434	50	30		DEEAHM
C#CCN(Cc1ccc(F)cc1)C(=O)c1ccc2n[n-]nc2c1	ZINC000058180622	184085375	/nfs/dbraw/zinc/08/53/75/184085375.db2.gz	LXFXJJYDHFSCLG-UHFFFAOYSA-N	-1	3	308.316	2.373	50	30		DEEAHM
C=CCN1C(=O)N/C(=C\c2cc(Cl)c([O-])c(OC)c2)C1=O	ZINC000101659211	424847480	/nfs/dbraw/zinc/84/74/80/424847480.db2.gz	POVLLCFLTGOMOL-POHAHGRESA-N	-1	3	308.721	2.133	50	30		DEEAHM
Cc1ccc(S(=O)(=O)N/N=C\c2cccc(O)c2[O-])cc1C	ZINC000032575616	525516267	/nfs/dbraw/zinc/51/62/67/525516267.db2.gz	IDOVJWXSECIIGP-SXGWCWSVSA-N	-1	3	320.370	2.027	50	30		DEEAHM
CCCCCOCC(=O)Nc1n[n-]c(Br)c1C#N	ZINC000888099690	635549058	/nfs/dbraw/zinc/54/90/58/635549058.db2.gz	KKMVLNVWJKLJIU-UHFFFAOYSA-N	-1	3	315.171	2.189	50	30		DEEAHM
CCCCCOCC(=O)Nc1[n-]nc(Br)c1C#N	ZINC000888099690	635549061	/nfs/dbraw/zinc/54/90/61/635549061.db2.gz	KKMVLNVWJKLJIU-UHFFFAOYSA-N	-1	3	315.171	2.189	50	30		DEEAHM
COc1ccc(NC(=S)N/N=C/c2ccc(O)cc2[O-])cc1	ZINC000002506392	401713974	/nfs/dbraw/zinc/71/39/74/401713974.db2.gz	DCATYIIIUSJHGM-CXUHLZMHSA-N	-1	3	317.370	2.427	50	30		DEEAHM
N=C(Nc1nc2c(c(=O)[n-]1)CCC2)Nc1cccc2ccccc21	ZINC000002484475	401714115	/nfs/dbraw/zinc/71/41/15/401714115.db2.gz	LOFHAVLBSWQMMO-UHFFFAOYSA-N	-1	3	319.368	2.470	50	30		DEEAHM
COc1ccc(Cl)cc1NC(=N)Nc1nc(C)cc(=O)[n-]1	ZINC000013571151	401801345	/nfs/dbraw/zinc/80/13/45/401801345.db2.gz	GXPUESPSSBCHTE-UHFFFAOYSA-N	-1	3	307.741	2.211	50	30		DEEAHM
N#Cc1ccc(Cl)cc1S(=O)(=O)[N-]CCC(F)(F)F	ZINC000096483572	402094172	/nfs/dbraw/zinc/09/41/72/402094172.db2.gz	HEHDGKGWCSRBDI-UHFFFAOYSA-N	-1	3	312.700	2.442	50	30		DEEAHM
N#Cc1ccc(CS(=O)(=O)[N-]c2cnc(C3CC3)nc2)cc1	ZINC000097114388	402109202	/nfs/dbraw/zinc/10/92/02/402109202.db2.gz	LNBBAVWMXHAQQT-UHFFFAOYSA-N	-1	3	314.370	2.168	50	30		DEEAHM
CN1/C(=C\c2ccc([O-])cc2)C(=O)c2ccccc2S1(=O)=O	ZINC000068736434	402204639	/nfs/dbraw/zinc/20/46/39/402204639.db2.gz	RDPWFYCMGXTBHU-UVTDQMKNSA-N	-1	3	315.350	2.250	50	30		DEEAHM
Cn1nc([N+](=O)[O-])nc1N=NCc1c([O-])ccc2ccccc21	ZINC000252628402	402659707	/nfs/dbraw/zinc/65/97/07/402659707.db2.gz	SPIZLLAKHJSWON-UHFFFAOYSA-N	-1	3	312.289	2.028	50	30		DEEAHM
CCOC(=O)C(=N[N-]c1cccc(C)c1)C(=O)C(F)(F)F	ZINC000252627615	402659771	/nfs/dbraw/zinc/65/97/71/402659771.db2.gz	RXXUZBDXCWVDIB-UHFFFAOYSA-N	-1	3	302.252	2.457	50	30		DEEAHM
N#CC(=C([O-])c1cccc2c1OCC(=O)N2)c1ccc(F)cn1	ZINC000080420046	355361594	/nfs/dbraw/zinc/36/15/94/355361594.db2.gz	ZYFZTLZFRBAQDV-LLVKDONJSA-N	-1	3	311.272	2.042	50	30		DEEAHM
CN1/C(=C\c2ccccc2[O-])C(=O)c2ccccc2S1(=O)=O	ZINC000009420540	277005117	/nfs/dbraw/zinc/00/51/17/277005117.db2.gz	AARDNNPUTFYING-RAXLEYEMSA-N	-1	3	315.350	2.250	50	30		DEEAHM
O=C(COCC(F)(F)F)Nc1nnc(-c2ccccn2)[n-]1	ZINC000058330709	184106251	/nfs/dbraw/zinc/10/62/51/184106251.db2.gz	AOTICAYJUQYFIT-UHFFFAOYSA-N	-1	3	301.228	2.034	50	30		DEEAHM
O=C(COCC(F)(F)F)Nc1nc(-c2ccccn2)n[n-]1	ZINC000058330709	184106252	/nfs/dbraw/zinc/10/62/52/184106252.db2.gz	AOTICAYJUQYFIT-UHFFFAOYSA-N	-1	3	301.228	2.034	50	30		DEEAHM
O=C(COCC(F)(F)F)Nc1n[n-]c(-c2ccccn2)n1	ZINC000058330709	184106253	/nfs/dbraw/zinc/10/62/53/184106253.db2.gz	AOTICAYJUQYFIT-UHFFFAOYSA-N	-1	3	301.228	2.034	50	30		DEEAHM
COc1cc(/C=C2\C(=O)ON=C2C)cc(Br)c1[O-]	ZINC000015227535	401816682	/nfs/dbraw/zinc/81/66/82/401816682.db2.gz	YJSWZTVNYOURFQ-BAQGIRSFSA-N	-1	3	312.119	2.479	50	30		DEEAHM
Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)[N-][C@H](C)CC#N)c1	ZINC000096500061	402097631	/nfs/dbraw/zinc/09/76/31/402097631.db2.gz	VPNVPPKNJVMYAT-MRVPVSSYSA-N	-1	3	317.754	2.137	50	30		DEEAHM
[O-]c1ccccc1C=NNc1nn2cnnc2c2ccccc21	ZINC000252677996	402660477	/nfs/dbraw/zinc/66/04/77/402660477.db2.gz	CEXPLCMGIVXRKM-UHFFFAOYSA-N	-1	3	304.313	2.429	50	30		DEEAHM
CCCCOc1ccc(C=NNc2[n-]c(=O)nnc2C)cc1	ZINC000003946850	520854627	/nfs/dbraw/zinc/85/46/27/520854627.db2.gz	JQVKQJOSGHTRGS-MHWRWJLKSA-N	-1	3	301.350	2.098	50	30		DEEAHM
CC[C@H](CS(=O)(=O)[N-]c1[nH]c2ccccc2c1C#N)OC	ZINC000585129295	790324038	/nfs/dbraw/zinc/32/40/38/790324038.db2.gz	DXIMLZLUKVYOJZ-SNVBAGLBSA-N	-1	3	307.375	2.206	50	30		DEEAHM
CNC(=S)N=NCc1cc(Br)c([O-])c(OC)c1	ZINC000001905304	353990652	/nfs/dbraw/zinc/99/06/52/353990652.db2.gz	ZOQSUNIWUBOAHK-UHFFFAOYSA-N	-1	3	318.196	2.002	50	30		DEEAHM
COc1ccc(Oc2ccc(/C(N)=N/[O-])cc2[N+](=O)[O-])cc1	ZINC000004289217	181092963	/nfs/dbraw/zinc/09/29/63/181092963.db2.gz	OYWPGXOTXJEUOL-UHFFFAOYSA-N	-1	3	303.274	2.490	50	30		DEEAHM
COC(C)(C)C[C@@H](C)[N-]S(=O)(=O)c1cccc(F)c1C#N	ZINC000089894793	292066680	/nfs/dbraw/zinc/06/66/80/292066680.db2.gz	YOXIDAFITSFSIA-SNVBAGLBSA-N	-1	3	314.382	2.179	50	30		DEEAHM
C=CCN1C(=O)N/C(=C/c2cc(Cl)c([O-])c(OC)c2)C1=O	ZINC000000479400	401699077	/nfs/dbraw/zinc/69/90/77/401699077.db2.gz	POVLLCFLTGOMOL-UXBLZVDNSA-N	-1	3	308.721	2.133	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@H](C)C1	ZINC000009609144	401764239	/nfs/dbraw/zinc/76/42/39/401764239.db2.gz	FJUNHZSDKPPJFY-NSHDSACASA-N	-1	3	301.390	2.055	50	30		DEEAHM
CCc1ccc(S(=O)(=O)N/N=C\c2ccccc2[O-])cc1	ZINC000017031061	401820162	/nfs/dbraw/zinc/82/01/62/401820162.db2.gz	RKGWFBAOQVFNRJ-WJDWOHSUSA-N	-1	3	304.371	2.267	50	30		DEEAHM
N#Cc1cccc(OCc2ccoc2C(=O)[N-]c2nc[nH]n2)c1	ZINC000069520882	402228801	/nfs/dbraw/zinc/22/88/01/402228801.db2.gz	NXABFGPVCLIJLI-UHFFFAOYSA-N	-1	3	309.285	2.101	50	30		DEEAHM
CCOc1cccc(C=Nn2c(C)cc(C)c(C#N)c2=O)c1[O-]	ZINC000245263842	402452967	/nfs/dbraw/zinc/45/29/67/402452967.db2.gz	BETPHPTWIZNWIJ-UHFFFAOYSA-N	-1	3	311.341	2.323	50	30		DEEAHM
[O-]c1cc(O)ccc1C=NNc1nc2ccccc2n2cnnc12	ZINC000252678552	225248745	/nfs/dbraw/zinc/24/87/45/225248745.db2.gz	FHFSGLBBPWHTEL-UHFFFAOYSA-N	-1	3	320.312	2.135	50	30		DEEAHM
CCOc1cccc(C([O-])=C(C#N)C(=O)Nc2ccccn2)c1	ZINC000104055585	539437542	/nfs/dbraw/zinc/43/75/42/539437542.db2.gz	GSTWFXVFPFMCNN-AWEZNQCLSA-N	-1	3	309.325	2.441	50	30		DEEAHM
COc1cc(C([O-])=C(C#N)C(=O)Nc2ccccn2)ccc1C	ZINC000104055760	539437579	/nfs/dbraw/zinc/43/75/79/539437579.db2.gz	WYPMTVLFKOXJGZ-CYBMUJFWSA-N	-1	3	309.325	2.360	50	30		DEEAHM
CCOc1ccc2ccccc2c1C=NNc1[n-]c(=O)nnc1C	ZINC000004749829	181147518	/nfs/dbraw/zinc/14/75/18/181147518.db2.gz	JEHFQBSGWYODJO-VCHYOVAHSA-N	-1	3	323.356	2.471	50	30		DEEAHM
N#Cc1ccc(C=CC(=O)Nc2nc(-c3ccccc3)n[n-]2)cc1	ZINC000096920856	355700954	/nfs/dbraw/zinc/70/09/54/355700954.db2.gz	YHCVFVGQRMQCDJ-KHPPLWFESA-N	-1	3	315.336	2.417	50	30		DEEAHM
N#Cc1ccc(NC2CC2)c([N-]S(=O)(=O)C[C@@H]2CCCO2)c1	ZINC000193353310	201037975	/nfs/dbraw/zinc/03/79/75/201037975.db2.gz	IHAYGICJWFFQGV-ZDUSSCGKSA-N	-1	3	321.402	2.053	50	30		DEEAHM
C=CCNC(=O)[C@@H](C)Sc1nc2ccc(F)cc2c(=O)[n-]1	ZINC000058290461	184101133	/nfs/dbraw/zinc/10/11/33/184101133.db2.gz	WMXWRDBUKPWEDT-MRVPVSSYSA-N	-1	3	307.350	2.257	50	30		DEEAHM
O=C1CN(/N=C/c2ccc(-c3cccc(Cl)c3)o2)C(=O)[N-]1	ZINC000000268220	401693033	/nfs/dbraw/zinc/69/30/33/401693033.db2.gz	MXXQCJFVPFCWMR-FRKPEAEDSA-N	-1	3	303.705	2.486	50	30		DEEAHM
C=CCOc1ccc(CNCc2cc(=O)[n-]cn2)cc1CC=C	ZINC000065467583	519034887	/nfs/dbraw/zinc/03/48/87/519034887.db2.gz	WRPDJJHHVBSFKE-UHFFFAOYSA-N	-1	3	311.385	2.353	50	30		DEEAHM
CO[C@@H](CS(=O)(=O)[N-]c1[nH]c2ccccc2c1C#N)C1CC1	ZINC000585129335	790323222	/nfs/dbraw/zinc/32/32/22/790323222.db2.gz	GCBDXDKRMDSMFR-AWEZNQCLSA-N	-1	3	319.386	2.206	50	30		DEEAHM
CC[C@@H](CS(=O)(=O)[N-]c1[nH]c2ccccc2c1C#N)OC	ZINC000585129294	790323629	/nfs/dbraw/zinc/32/36/29/790323629.db2.gz	DXIMLZLUKVYOJZ-JTQLQIEISA-N	-1	3	307.375	2.206	50	30		DEEAHM
COc1ccc(Cl)cc1NC(=N)Nc1nc(C)c(C)c(=O)[n-]1	ZINC000020018816	182178832	/nfs/dbraw/zinc/17/88/32/182178832.db2.gz	CHNKBJSUFMMDCY-UHFFFAOYSA-N	-1	3	321.768	2.107	50	30		DEEAHM
COC(=O)c1c(C)nc(=O)[n-]c1SCc1ccc(C#N)cc1	ZINC000013637929	401802372	/nfs/dbraw/zinc/80/23/72/401802372.db2.gz	FMTOAQZSNSXYPY-UHFFFAOYSA-N	-1	3	315.354	2.029	50	30		DEEAHM
Cc1ccc(-c2nc(NC(=O)C3=NN(C)C(=O)CC3)n[n-]2)s1	ZINC000058226630	402099722	/nfs/dbraw/zinc/09/97/22/402099722.db2.gz	GECQBRJMNDRIGL-UHFFFAOYSA-N	-1	3	318.362	2.038	50	30		DEEAHM
CN(C)c1ccc(COC(=O)c2ccc(C#N)[n-]2)cc1[N+](=O)[O-]	ZINC000097107223	402107970	/nfs/dbraw/zinc/10/79/70/402107970.db2.gz	ZCLGLVLLOIQQFL-UHFFFAOYSA-N	-1	3	314.301	2.218	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC=C(F)C1	ZINC000272129007	402900714	/nfs/dbraw/zinc/90/07/14/402900714.db2.gz	RTZHCRZUSRXYLR-UHFFFAOYSA-N	-1	3	303.337	2.294	50	30		DEEAHM
O=C1[N-]C(=Cc2ccccc2)C(=O)C1=CNCc1ccccc1	ZINC000102402419	424847809	/nfs/dbraw/zinc/84/78/09/424847809.db2.gz	XTQNRYWCRVIUTO-RLDGMBHXSA-N	-1	3	304.349	2.400	50	30		DEEAHM
N#Cc1cccc(S(=O)(=O)[N-]c2cccc3c2CCNC3)c1	ZINC000097014481	185397243	/nfs/dbraw/zinc/39/72/43/185397243.db2.gz	ZDXVKRFHLMKSPG-UHFFFAOYSA-N	-1	3	313.382	2.005	50	30		DEEAHM
CS(=O)(=O)[N-]c1ccc(C(=O)/C=C/c2cccnc2)cc1	ZINC000065594228	184370950	/nfs/dbraw/zinc/37/09/50/184370950.db2.gz	FXMFXADAZUBLJT-RUDMXATFSA-N	-1	3	302.355	2.349	50	30		DEEAHM
C=CCOC(=O)c1sc([N-]C(=O)c2snnc2C)nc1C	ZINC000011999901	257263821	/nfs/dbraw/zinc/26/38/21/257263821.db2.gz	CIBZJFOEHZUVJG-UHFFFAOYSA-N	-1	3	324.387	2.207	50	30		DEEAHM
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)Cc1c(C)nc(C)[n-]c1=O	ZINC000067920042	402178621	/nfs/dbraw/zinc/17/86/21/402178621.db2.gz	UWWUDCLWYMRUJJ-BXUZGUMPSA-N	-1	3	301.390	2.051	50	30		DEEAHM
C=CCn1nc(C(=O)[O-])c2c1CC[C@H](NCc1ccoc1)C2	ZINC000067981923	402181652	/nfs/dbraw/zinc/18/16/52/402181652.db2.gz	WCLXNUZZTLEZPO-LBPRGKRZSA-N	-1	3	301.346	2.007	50	30		DEEAHM
CCCOC(=O)c1ccc([N-]N=C(C(C)=O)C(=O)OCC)cc1	ZINC000252460562	402653287	/nfs/dbraw/zinc/65/32/87/402653287.db2.gz	GIEMJTNNXUYDHY-UHFFFAOYSA-N	-1	3	320.345	2.173	50	30		DEEAHM
O=[N+]([O-])c1ccc([C@@H](O)C/N=C\c2ccc(O)cc2[O-])cc1	ZINC000102679791	424848068	/nfs/dbraw/zinc/84/80/68/424848068.db2.gz	NWBKEOCAJUHGQW-CRNMQVKPSA-N	-1	3	302.286	2.159	50	30		DEEAHM
[O-]c1ccccc1C=Nn1cnnc1N=NCc1ccccc1O	ZINC000004750940	526370709	/nfs/dbraw/zinc/37/07/09/526370709.db2.gz	IAHNNYZUMILLHP-LVOXPBLISA-N	-1	3	322.328	2.018	50	30		DEEAHM
COc1ccc(C=C([O-])NC(N)=Nc2nc3ccccc3o2)cc1	ZINC000095351782	625660138	/nfs/dbraw/zinc/66/01/38/625660138.db2.gz	ASHYVGJIXSSBAW-UHFFFAOYSA-N	-1	3	324.340	2.332	50	30		DEEAHM
Cc1nc(C)c(C(=O)C=Cc2ccc3c(c2)OCCO3)c(=O)[n-]1	ZINC000048531944	798290499	/nfs/dbraw/zinc/29/04/99/798290499.db2.gz	WIUVMPQAUIYIIP-HYXAFXHYSA-N	-1	3	312.325	2.054	50	30		DEEAHM
N=C(N/N=C\c1cc(Br)ccc1[O-])c1ccccn1	ZINC000005338735	181231737	/nfs/dbraw/zinc/23/17/37/181231737.db2.gz	CCFPAMLOTMQGGA-IUXPMGMMSA-N	-1	3	319.162	2.499	50	30		DEEAHM
Cc1cc(C(F)F)nc(S[C@H]2C/C(=N/[O-])[C@@H]3OC[C@H]2O3)n1	ZINC000006659524	181366391	/nfs/dbraw/zinc/36/63/91/181366391.db2.gz	DBUSUIHIHGPIMQ-CDOUWMQWSA-N	-1	3	317.317	2.159	50	30		DEEAHM
O=[N+]([O-])c1ccc([C@@H](O)C/N=C/c2ccc(O)cc2[O-])cc1	ZINC000015961949	182026404	/nfs/dbraw/zinc/02/64/04/182026404.db2.gz	NWBKEOCAJUHGQW-MDNIKOHYSA-N	-1	3	302.286	2.159	50	30		DEEAHM
N#Cc1ccccc1NC(=O)c1c([O-])c2c([nH]c1=O)CCCC2	ZINC000017123368	182076479	/nfs/dbraw/zinc/07/64/79/182076479.db2.gz	JAOZWUPAUNBYMU-UHFFFAOYSA-N	-1	3	309.325	2.083	50	30		DEEAHM
CCNC(=S)N=NCc1cc(Br)ccc1[O-]	ZINC000012635661	401789500	/nfs/dbraw/zinc/78/95/00/401789500.db2.gz	MCXGFZPJJONOHE-MLPAPPSSSA-N	-1	3	302.197	2.384	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC1CCC(C)CC1	ZINC000012899801	401793387	/nfs/dbraw/zinc/79/33/87/401793387.db2.gz	MACCEJKUOVCFEC-UHFFFAOYSA-N	-1	3	315.417	2.491	50	30		DEEAHM
COc1ccsc1S(=O)(=O)[N-]C1(C#N)CCCCC1	ZINC000095995627	402044908	/nfs/dbraw/zinc/04/49/08/402044908.db2.gz	JNWMUCUCSHPRMW-UHFFFAOYSA-N	-1	3	300.405	2.261	50	30		DEEAHM
O=C1CN(N=Cc2ccc(-c3ccc(Cl)cc3)o2)C(=O)[N-]1	ZINC000254501889	402670875	/nfs/dbraw/zinc/67/08/75/402670875.db2.gz	XDICRFJOPMLLET-UHFFFAOYSA-N	-1	3	303.705	2.486	50	30		DEEAHM
CCOc1cc(C=NNC(N)=S)cc(Br)c1[O-]	ZINC000031833845	520647961	/nfs/dbraw/zinc/64/79/61/520647961.db2.gz	FFLKJGTXAKFCKG-ACAGNQJTSA-N	-1	3	318.196	2.341	50	30		DEEAHM
COc1cc(/C=N/NC(=N)SC)cc(Br)c1[O-]	ZINC000006004370	521991026	/nfs/dbraw/zinc/99/10/26/521991026.db2.gz	DXCDRVWPNUCADL-WLRTZDKTSA-N	-1	3	318.196	2.385	50	30		DEEAHM
Cc1nc(C=CC([O-])=C(C#N)C(=O)Nc2ccccn2)cs1	ZINC000104055728	539437598	/nfs/dbraw/zinc/43/75/98/539437598.db2.gz	KLQBZTUCYUEBRW-BTDICHCPSA-N	-1	3	312.354	2.207	50	30		DEEAHM
Cc1cc(=O)[n-]c(NC(=N)Nc2cccc(Cl)c2Cl)n1	ZINC000005790280	181284316	/nfs/dbraw/zinc/28/43/16/181284316.db2.gz	FOINUYVEUYZMIT-UHFFFAOYSA-N	-1	3	312.160	2.443	50	30		DEEAHM
CN(C)/C=N/C(=O)[N-]OCc1ncc(C(F)(F)F)cc1Cl	ZINC000003116749	401722052	/nfs/dbraw/zinc/72/20/52/401722052.db2.gz	REOAGJMRVKYYTR-UBKPWBPPSA-N	-1	3	324.690	2.485	50	30		DEEAHM
CS(=O)(=O)[N-]c1ccccc1NC(=O)c1ccc(C#N)cc1	ZINC000028020704	401849197	/nfs/dbraw/zinc/84/91/97/401849197.db2.gz	ITSFUBXBWTZMMD-UHFFFAOYSA-N	-1	3	315.354	2.182	50	30		DEEAHM
CCCCCOc1ccc(C=NNc2[n-]c(=O)nnc2C)cc1	ZINC000004422706	520250446	/nfs/dbraw/zinc/25/04/46/520250446.db2.gz	UIEVVPDSEXORIL-GZTJUZNOSA-N	-1	3	315.377	2.488	50	30		DEEAHM
N#Cc1ccsc1NC(=O)COC(=O)c1ccc([O-])cc1	ZINC000003294811	181001555	/nfs/dbraw/zinc/00/15/55/181001555.db2.gz	MMNXQIDMJXJDJM-UHFFFAOYSA-N	-1	3	302.311	2.121	50	30		DEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H]1CC=CCC1	ZINC000075124285	401750468	/nfs/dbraw/zinc/75/04/68/401750468.db2.gz	ZUACJRBSBMHNKL-AWEZNQCLSA-N	-1	3	313.401	2.269	50	30		DEEAHM
CN(C)c1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2)cc1	ZINC000009596680	401764210	/nfs/dbraw/zinc/76/42/10/401764210.db2.gz	WZXNWYRDZUGVFZ-UHFFFAOYSA-N	-1	3	301.371	2.425	50	30		DEEAHM
O=C(N=C1[N-]C(=O)CN1)c1ccc(COc2ccc(F)cc2)o1	ZINC000050222348	402026748	/nfs/dbraw/zinc/02/67/48/402026748.db2.gz	PJQPWUITXRJRFA-UHFFFAOYSA-N	-1	3	317.276	2.054	50	30		DEEAHM
C=C(C)COCC[N-]S(=O)(=O)c1ccc(C#N)cc1Cl	ZINC000097054155	402103714	/nfs/dbraw/zinc/10/37/14/402103714.db2.gz	CNQACAQYGHKXMQ-UHFFFAOYSA-N	-1	3	314.794	2.083	50	30		DEEAHM
CCCCOc1ccccc1C=NNc1[n-]c(=O)nnc1C	ZINC000004422683	520910513	/nfs/dbraw/zinc/91/05/13/520910513.db2.gz	BFHLALFPEVDZQF-MHWRWJLKSA-N	-1	3	301.350	2.098	50	30		DEEAHM
N#CC(=C([O-])c1cccc(N2C(=O)CCC2=O)c1)c1ccccn1	ZINC000006831242	526492367	/nfs/dbraw/zinc/49/23/67/526492367.db2.gz	UUKOTYHLKAPIDN-CQSZACIVSA-N	-1	3	319.320	2.225	50	30		DEEAHM
CC1CCC2(CC1)NC(=O)N(N=Cc1ccccc1[O-])C2=O	ZINC000245283810	402453048	/nfs/dbraw/zinc/45/30/48/402453048.db2.gz	OZQSGDKJVLBGGD-UHFFFAOYSA-N	-1	3	301.346	2.227	50	30		DEEAHM
CCOc1cc(C=Nn2cnnc2)cc(Br)c1[O-]	ZINC000254714066	402671254	/nfs/dbraw/zinc/67/12/54/402671254.db2.gz	JXFDBLZYQDOQSY-UHFFFAOYSA-N	-1	3	311.139	2.027	50	30	aggregator	DEEAHM
CCCS(=O)(=O)c1nnc([N-]C(=O)c2cccs2)s1	ZINC000027664577	520547167	/nfs/dbraw/zinc/54/71/67/520547167.db2.gz	DJSNUEJBYCFDPY-UHFFFAOYSA-N	-1	3	317.417	2.420	50	30		DEEAHM