smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1ccccc1[O-])[C@H]1C=C[C@@H]2CC1	ZINC000004305382	356026673	/nfs/dbraw/zinc/02/66/73/356026673.db2.gz	SFXLNOZIEDRHBR-GTEBWCFBSA-N	-1	3	296.326	1.923	40	30		CDEBHM
N#CC1=C(N)Nc2nc(N)[n-]c(=O)c2[C@H]1c1ccc(F)cc1	ZINC000004945498	363263360	/nfs/dbraw/zinc/26/33/60/363263360.db2.gz	MEQXLKOKQIDFIW-IUCAKERBSA-N	-1	3	298.281	1.166	40	30		CDEBHM
CN1C(=O)[C@@H]2N(c3ccccc3C2(C)C)C(=O)[C@]1(C)[S-]	ZINC000005395364	356053566	/nfs/dbraw/zinc/05/35/66/356053566.db2.gz	MPGAWQMKAMCWFE-NHYWBVRUSA-N	-1	3	290.388	1.797	40	30		CDEBHM
CC(=O)[N-]/C(=N\N=C\c1ccccn1)SC(C)=O	ZINC000032937880	356791222	/nfs/dbraw/zinc/79/12/22/356791222.db2.gz	IBDTXGZIHIYXSM-NTUHNPAUSA-N	-1	3	264.310	1.187	40	30		CDEBHM
COc1ccc(-c2ccc(C(=O)N[O-])o2)cc1[N+](=O)[O-]	ZINC000226290560	360458371	/nfs/dbraw/zinc/45/83/71/360458371.db2.gz	UQQSKTASYNVLDY-UHFFFAOYSA-N	-1	3	278.220	1.982	40	30		CDEBHM
C=CCO[C@H](C)n1c(C)c(Br)c(=O)[n-]c1=O	ZINC000001633324	361467279	/nfs/dbraw/zinc/46/72/79/361467279.db2.gz	PKARWJLDVIHUAW-SSDOTTSWSA-N	-1	3	289.129	1.329	40	30		CDEBHM
COc1cc(/C=N/NC(N)=S)cc(Cl)c1[O-]	ZINC000013746977	391191622	/nfs/dbraw/zinc/19/16/22/391191622.db2.gz	NHFBSIDWJCNWCB-UUILKARUSA-N	-1	3	259.718	1.221	40	30		CDEBHM
CC[C@@]1(C)NC(=O)N(N=Cc2ccccc2[O-])C1=O	ZINC000003528038	358545805	/nfs/dbraw/zinc/54/58/05/358545805.db2.gz	LODIGOARRIKPSG-SJWLEHQBSA-N	-1	3	261.281	1.447	40	30		CDEBHM
COc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)N[O-])o1	ZINC000226290050	360458251	/nfs/dbraw/zinc/45/82/51/360458251.db2.gz	WHGOWIGBALUDQU-UHFFFAOYSA-N	-1	3	278.220	1.982	40	30		CDEBHM
CCN(CC)C(=O)[C@H](C)O/N=C/c1ccccc1[O-]	ZINC000003267947	375614213	/nfs/dbraw/zinc/61/42/13/375614213.db2.gz	DMWWTIBNNAPMPN-KBVGCWLLSA-N	-1	3	264.325	2.000	40	30		CDEBHM
COc1cc(/C=N/[O-])ccc1OCC(=O)NC1CC1	ZINC000226364157	360697869	/nfs/dbraw/zinc/69/78/69/360697869.db2.gz	FMBMXOIHNOEOBN-VGOFMYFVSA-N	-1	3	264.281	1.161	40	30		CDEBHM
CCN(CC)C(=O)[C@@H](C)O/N=C/c1ccccc1[O-]	ZINC000003267943	375612643	/nfs/dbraw/zinc/61/26/43/375612643.db2.gz	DMWWTIBNNAPMPN-HGLKBHAMSA-N	-1	3	264.325	2.000	40	30		CDEBHM
O=C(Cc1csc(NC(=O)c2ccc(F)cc2)n1)N[O-]	ZINC000004270244	375947727	/nfs/dbraw/zinc/94/77/27/375947727.db2.gz	YMSMQWUIXIWCNR-UHFFFAOYSA-N	-1	3	295.295	1.582	40	30		CDEBHM
CC1=CC(=O)/C(=C/[N-]C(=S)c2cccnc2)C(=O)O1	ZINC000001637203	276177862	/nfs/dbraw/zinc/17/78/62/276177862.db2.gz	IGCLKYNNLCEVTQ-YFHOEESVSA-N	-1	3	274.301	1.260	40	30		CDEBHM
CN1N=C(C([O-])=C(C#N)c2ccc(F)cn2)CCC1=O	ZINC000080417962	374914930	/nfs/dbraw/zinc/91/49/30/374914930.db2.gz	WNWQSZVCJAPUIV-SECBINFHSA-N	-1	3	274.255	1.005	40	30		CDEBHM
CSC1C(C(=O)C(C)(C)C)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716232	392802451	/nfs/dbraw/zinc/80/24/51/392802451.db2.gz	JDLLFDUUXXWZNS-LBPRGKRZSA-N	-1	3	285.365	1.534	40	30		CDEBHM
Cc1cc(C)n(-c2nncn2/N=C/c2ccc(O)c([O-])c2)n1	ZINC000006189291	170181511	/nfs/dbraw/zinc/18/15/11/170181511.db2.gz	WZMURQXDKHUXIU-FRKPEAEDSA-N	-1	3	298.306	1.374	40	30		CDEBHM
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccccc1[O-])[C@@H]1C=C[C@H]2CC1	ZINC000013483091	356346593	/nfs/dbraw/zinc/34/65/93/356346593.db2.gz	SFXLNOZIEDRHBR-KVWSHJLASA-N	-1	3	296.326	1.923	40	30		CDEBHM
CN(C)c1ccc(C=[NH+][N-]c2nc3nc[nH]c(=O)c3[n-]2)cc1	ZINC000006160443	170179888	/nfs/dbraw/zinc/17/98/88/170179888.db2.gz	UFHRXUYVDXLOAO-REZTVBANSA-N	-1	3	297.322	1.158	40	30		CDEBHM
O=C(C/N=C/c1ccccc1[O-])NCc1ccccn1	ZINC000001590418	326794998	/nfs/dbraw/zinc/79/49/98/326794998.db2.gz	QPPYIRLDYYULOT-CXUHLZMHSA-N	-1	3	269.304	1.523	40	30		CDEBHM
O=c1cc(NN=Cc2ccc(Cl)cc2)[nH]c(=O)[n-]1	ZINC000223813499	359458488	/nfs/dbraw/zinc/45/84/88/359458488.db2.gz	BWJZGXMDIWSPON-AWNIVKPZSA-N	-1	3	264.672	1.302	40	30		CDEBHM
CC[C@H](/C(=N/[O-])c1cccc(C)c1)S(C)(=O)=O	ZINC000096524580	390538985	/nfs/dbraw/zinc/53/89/85/390538985.db2.gz	QIOIHUPYYIHWAC-GXZRWPEMSA-N	-1	3	255.339	1.997	40	30		CDEBHM
CO[C@]1(C(=O)[N-]c2nncn2C2CC2)CCOC1	ZINC000329118467	533359969	/nfs/dbraw/zinc/35/99/69/533359969.db2.gz	OMICSUSSZJZHKZ-LLVKDONJSA-N	-1	3	252.274	1.007	40	30		CDEBHM
COc1coc(/C=C/C(=O)c2ccc([O-])c(O)c2)cc1=O	ZINC000005640862	170123115	/nfs/dbraw/zinc/12/31/15/170123115.db2.gz	RBWSQSXDQUWCFN-HWKANZROSA-N	-1	3	288.255	1.956	40	30		CDEBHM
COc1ccc(C(C)=NNc2n[nH]c(=S)[n-]2)c(OC)c1	ZINC000005895928	170151345	/nfs/dbraw/zinc/15/13/45/170151345.db2.gz	UHEZLPWEOIZSFG-VGOFMYFVSA-N	-1	3	293.352	1.947	40	30		CDEBHM
O=C1[N-]c2c(cccc2F)C1=NNc1cccnc1	ZINC000223760305	280302786	/nfs/dbraw/zinc/30/27/86/280302786.db2.gz	KFBQTGOQIXKNKX-UHFFFAOYSA-N	-1	3	256.240	1.989	40	30		CDEBHM
O=C(C/N=C1\[N-]C(=O)CS1)Nc1ccc(Cl)cc1	ZINC000015057281	356404877	/nfs/dbraw/zinc/40/48/77/356404877.db2.gz	XKJKJMOETRRZNM-UHFFFAOYSA-N	-1	3	283.740	1.498	40	30		CDEBHM
CN1N=C(C([O-])=C(C#N)c2ccc(F)cn2)CCC1=O	ZINC000080417958	374914789	/nfs/dbraw/zinc/91/47/89/374914789.db2.gz	WNWQSZVCJAPUIV-VIFPVBQESA-N	-1	3	274.255	1.005	40	30		CDEBHM
C[C@@H](CN(C)c1ncc(C#N)cc1Cl)c1nnn[n-]1	ZINC000132923856	375638713	/nfs/dbraw/zinc/63/87/13/375638713.db2.gz	DCMILSHMDBKYQI-ZETCQYMHSA-N	-1	3	277.719	1.360	40	30		CDEBHM
C[C@@H](CN(C)c1ncc(C#N)cc1Cl)c1nn[n-]n1	ZINC000132923856	375638718	/nfs/dbraw/zinc/63/87/18/375638718.db2.gz	DCMILSHMDBKYQI-ZETCQYMHSA-N	-1	3	277.719	1.360	40	30		CDEBHM
C/C(=N\[O-])c1ccc2c(c1)OCCOCCOCCO2	ZINC000005638762	391531343	/nfs/dbraw/zinc/53/13/43/391531343.db2.gz	GCRKULVOVRKEKU-RVDMUPIBSA-N	-1	3	281.308	1.689	40	30		CDEBHM
C=C[C@@H](C)NC(=S)NN=c1ncc(Cl)c[n-]1	ZINC000003130130	169858969	/nfs/dbraw/zinc/85/89/69/169858969.db2.gz	GEYVVIUXERJWDG-ZCFIWIBFSA-N	-1	3	257.750	1.496	40	30		CDEBHM
N#CC(=C([O-])C(N)=O)c1ccc(Cl)cc1Cl	ZINC000001613809	355942260	/nfs/dbraw/zinc/94/22/60/355942260.db2.gz	UPNYJXRHAYIWKA-SSDOTTSWSA-N	-1	3	257.076	1.655	40	30		CDEBHM
CCOc1cc(/C=N/[O-])ccc1OCC(=O)N1CCCC1	ZINC000226364072	360697198	/nfs/dbraw/zinc/69/71/98/360697198.db2.gz	NABPVXKTEPRKFW-MHWRWJLKSA-N	-1	3	292.335	1.895	40	30		CDEBHM
CC(C)Oc1ccc(/C=N/NC(N)=S)c([O-])c1	ZINC000108295600	348761457	/nfs/dbraw/zinc/76/14/57/348761457.db2.gz	FQRPTMMWWYHOMB-AWNIVKPZSA-N	-1	3	253.327	1.347	40	30		CDEBHM
O=C1[N-]c2c(cccc2F)C1=NNc1ccccn1	ZINC000223760716	391931475	/nfs/dbraw/zinc/93/14/75/391931475.db2.gz	QDPACKGMKKPLTB-UHFFFAOYSA-N	-1	3	256.240	1.989	40	30		CDEBHM
C=CCNC(=S)NN=c1nc(SC)[n-]cc1OC	ZINC000005671309	170126402	/nfs/dbraw/zinc/12/64/02/170126402.db2.gz	AAJCDMLHAQVBEV-UHFFFAOYSA-N	-1	3	285.398	1.184	40	30		CDEBHM
COc1ccc(/C=N\[O-])cc1Cn1cc([N+](=O)[O-])cn1	ZINC000100801033	185725207	/nfs/dbraw/zinc/72/52/07/185725207.db2.gz	ZIACYMBPJCDBAR-RZNTYIFUSA-N	-1	3	276.252	1.656	40	30		CDEBHM
N#CC1=C(N)Nc2nc(N)[n-]c(=O)c2[C@H]1c1ccc(F)cc1	ZINC000004945496	363263174	/nfs/dbraw/zinc/26/31/74/363263174.db2.gz	MEQXLKOKQIDFIW-BDAKNGLRSA-N	-1	3	298.281	1.166	40	30		CDEBHM
CC(C)(C)OC(=O)N1CCC=C(CCC(=O)N[O-])C1	ZINC000257266118	190023353	/nfs/dbraw/zinc/02/33/53/190023353.db2.gz	MBQVQRVKFHYWRQ-UHFFFAOYSA-N	-1	3	270.329	1.839	40	30		CDEBHM
N=C(NN=Cc1ccccc1[O-])NN=Cc1ccccc1O	ZINC000008622578	170343276	/nfs/dbraw/zinc/34/32/76/170343276.db2.gz	HSTUAUQOBCWZDR-BUOZRGFLSA-N	-1	3	297.318	1.580	40	30		CDEBHM
CCOC(=O)C(C#N)=N[N-]c1ccc2c[nH]nc2c1	ZINC000017128880	356454663	/nfs/dbraw/zinc/45/46/63/356454663.db2.gz	DQCPLVSTBMRSOK-BOPFTXTBSA-N	-1	3	257.253	1.417	40	30		CDEBHM
CSC1C(C(=O)c2ccco2)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716206	391561953	/nfs/dbraw/zinc/56/19/53/391561953.db2.gz	WJVDNLFRXVKWSX-ZDUSSCGKSA-N	-1	3	295.316	1.395	40	30		CDEBHM
[O-]c1ccc(Br)cc1/C=N/n1cncn1	ZINC000000248291	285384036	/nfs/dbraw/zinc/38/40/36/285384036.db2.gz	TZHBWWKWEXIKOA-UUILKARUSA-N	-1	3	267.086	1.628	40	30		CDEBHM
[NH3+][C@@H](CCCC/N=C/c1ccccc1[O-])C(=O)[O-]	ZINC000008649701	170343951	/nfs/dbraw/zinc/34/39/51/170343951.db2.gz	AZWIURQJPPQYSB-ZRRZQRFHSA-N	-1	3	250.298	1.393	40	30		CDEBHM
CCN1C(=O)C(CC(=O)[O-])=C(C(=O)C2CC2)C1SC	ZINC000062716317	392802438	/nfs/dbraw/zinc/80/24/38/392802438.db2.gz	DEEFVHVNLRMACZ-CYBMUJFWSA-N	-1	3	283.349	1.288	40	30		CDEBHM
COCCOC1=C(Cl)C(=O)c2c(O)ccc([O-])c2C1=O	ZINC000006385396	170197307	/nfs/dbraw/zinc/19/73/07/170197307.db2.gz	QJOZREARNBJXFO-UHFFFAOYSA-N	-1	3	298.678	1.590	40	30		CDEBHM
COCCOC1=C(Cl)C(=O)c2c([O-])ccc(O)c2C1=O	ZINC000006385396	170197309	/nfs/dbraw/zinc/19/73/09/170197309.db2.gz	QJOZREARNBJXFO-UHFFFAOYSA-N	-1	3	298.678	1.590	40	30		CDEBHM
C#CCOC(=O)c1cc2[n-]nnc2c(Br)c1	ZINC000073633968	356937577	/nfs/dbraw/zinc/93/75/77/356937577.db2.gz	LGOFDMFERASJLY-UHFFFAOYSA-N	-1	3	280.081	1.510	40	30		CDEBHM
C#CCOC(=O)c1cc2nn[n-]c2c(Br)c1	ZINC000073633968	356937579	/nfs/dbraw/zinc/93/75/79/356937579.db2.gz	LGOFDMFERASJLY-UHFFFAOYSA-N	-1	3	280.081	1.510	40	30		CDEBHM
C#CCOC(=O)c1cc2n[n-]nc2c(Br)c1	ZINC000073633968	356937583	/nfs/dbraw/zinc/93/75/83/356937583.db2.gz	LGOFDMFERASJLY-UHFFFAOYSA-N	-1	3	280.081	1.510	40	30		CDEBHM
CCc1n[nH]c(=O)n1N=Cc1c([O-])ccc2ccccc21	ZINC000005837131	170145591	/nfs/dbraw/zinc/14/55/91/170145591.db2.gz	XUKUKFOUKQSITG-SXGWCWSVSA-N	-1	3	282.303	1.875	40	30		CDEBHM
CC(C)C/C=N\[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000008581123	170341732	/nfs/dbraw/zinc/34/17/32/170341732.db2.gz	DTPOEGCQYVYJHF-WQLSENKSSA-N	-1	3	285.325	1.905	40	30		CDEBHM
CSc1ccc(C=Nc2c[nH]c(=O)[n-]c2=O)cc1	ZINC000003265898	363131006	/nfs/dbraw/zinc/13/10/06/363131006.db2.gz	BZACYFRBZWJJFI-AWNIVKPZSA-N	-1	3	261.306	1.536	40	30		CDEBHM
Cc1[n-]nc2c1C(=O)C=C(N(CCO)c1ccccc1)C2=O	ZINC000008652868	170343991	/nfs/dbraw/zinc/34/39/91/170343991.db2.gz	KEHHDNNSUKAQBU-UHFFFAOYSA-N	-1	3	297.314	1.480	40	30		CDEBHM
CN1C[C@H](C(=O)N[O-])C=C2c3cccc4[nH]cc(c43)C[C@@H]21	ZINC000056659708	277202214	/nfs/dbraw/zinc/20/22/14/277202214.db2.gz	HDSMKLNPMPPCHR-YGRLFVJLSA-N	-1	3	283.331	1.543	40	30		CDEBHM
N/C(=N/[O-])c1ccc(I)cc1	ZINC000006505900	356075726	/nfs/dbraw/zinc/07/57/26/356075726.db2.gz	IZOWTMSTHJGGCO-UHFFFAOYSA-N	-1	3	262.050	1.386	40	30		CDEBHM
CCOc1cc(/C=N/[O-])cc(Cl)c1OCC(N)=O	ZINC000005953423	364844095	/nfs/dbraw/zinc/84/40/95/364844095.db2.gz	YGDSDYQYWRRCIS-LHHJGKSTSA-N	-1	3	272.688	1.411	40	30		CDEBHM
O=C(N[O-])[C@H]1CCc2cc(Br)ccc2O1	ZINC000217595584	375682559	/nfs/dbraw/zinc/68/25/59/375682559.db2.gz	YSRZXCMTULHXRI-SECBINFHSA-N	-1	3	272.098	1.648	40	30		CDEBHM
O=C1CCC(O)C2=C1C(=O)c1c([O-])ccc(O)c1C2=O	ZINC000100044687	280330185	/nfs/dbraw/zinc/33/01/85/280330185.db2.gz	YEQJLOBHABHMCV-UHFFFAOYSA-N	-1	3	274.228	1.895	40	30		CDEBHM
O=C(CO/N=C/c1ccccc1[O-])Nc1nccs1	ZINC000036615656	356244702	/nfs/dbraw/zinc/24/47/02/356244702.db2.gz	RLDJSZAUYJQXOR-VGOFMYFVSA-N	-1	3	277.305	1.838	40	30		CDEBHM
CC(C)(O)[C@@H](O)CC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000017380206	277317667	/nfs/dbraw/zinc/31/76/67/277317667.db2.gz	KVMYISPDUNZUCT-NSHDSACASA-N	-1	3	276.288	1.400	40	30		CDEBHM
CC(C)(O)[C@@H](O)CC1=C([O-])C(=O)c2ccccc2C1=O	ZINC000017380206	277317670	/nfs/dbraw/zinc/31/76/70/277317670.db2.gz	KVMYISPDUNZUCT-NSHDSACASA-N	-1	3	276.288	1.400	40	30		CDEBHM
CCc1ncc(S(=O)(=O)[N-][C@@]2(C#N)CC2(C)C)s1	ZINC000331457682	529759274	/nfs/dbraw/zinc/75/92/74/529759274.db2.gz	HTRBXLNTKCYFJX-LLVKDONJSA-N	-1	3	285.394	1.676	40	30		CDEBHM
[NH3+][C@H](CCCC/N=C/c1ccccc1[O-])C(=O)[O-]	ZINC000001703621	355948146	/nfs/dbraw/zinc/94/81/46/355948146.db2.gz	AZWIURQJPPQYSB-BTAWCLGRSA-N	-1	3	250.298	1.393	40	30		CDEBHM
CN1C(=O)[C@H]2N(c3ccccc3C2(C)C)C(=O)[C@]1(C)[S-]	ZINC000005395363	356053887	/nfs/dbraw/zinc/05/38/87/356053887.db2.gz	MPGAWQMKAMCWFE-ABAIWWIYSA-N	-1	3	290.388	1.797	40	30		CDEBHM
CCCCOc1ccc(C=NN2CC(=O)[N-]C2=O)cc1	ZINC000008216604	170324860	/nfs/dbraw/zinc/32/48/60/170324860.db2.gz	OICGUVHUYYQNHV-OQLLNIDSSA-N	-1	3	275.308	1.751	40	30		CDEBHM
CCOC(=O)C(=N[N-]c1cccc(Cl)c1)C(=O)C#N	ZINC001554503640	964981289	/nfs/dbraw/zinc/98/12/89/964981289.db2.gz	YZPAQQNOOKDYDD-LFIBNONCSA-N	-1	3	279.683	1.764	40	30		CDEBHM
O=c1[nH]nc(Cc2ccccc2)n1N=Cc1ccccc1[O-]	ZINC000001857590	355953877	/nfs/dbraw/zinc/95/38/77/355953877.db2.gz	GRPIWYDIKXDVSR-GZTJUZNOSA-N	-1	3	294.314	1.750	40	30		CDEBHM
O=C(N[O-])c1nc(N2CCCCC2)ncc1Cl	ZINC000217599098	375681195	/nfs/dbraw/zinc/68/11/95/375681195.db2.gz	YCPAWWPCJMPXLV-UHFFFAOYSA-N	-1	3	256.693	1.239	40	30		CDEBHM
CCS(=O)(=O)[C@@H](C)/C(=N/[O-])c1cccc(F)c1	ZINC000096524533	390538701	/nfs/dbraw/zinc/53/87/01/390538701.db2.gz	MKPLDPZKJJFOGU-WBGQNJONSA-N	-1	3	259.302	1.827	40	30		CDEBHM
C[C@H](CN(C)c1ncc(C#N)cc1Cl)c1nnn[n-]1	ZINC000132924102	375639720	/nfs/dbraw/zinc/63/97/20/375639720.db2.gz	DCMILSHMDBKYQI-SSDOTTSWSA-N	-1	3	277.719	1.360	40	30		CDEBHM
C[C@H](CN(C)c1ncc(C#N)cc1Cl)c1nn[n-]n1	ZINC000132924102	375639724	/nfs/dbraw/zinc/63/97/24/375639724.db2.gz	DCMILSHMDBKYQI-SSDOTTSWSA-N	-1	3	277.719	1.360	40	30		CDEBHM
CO[C@@]1(C(=O)[N-]c2nncn2C2CC2)CCOC1	ZINC000329118468	533021270	/nfs/dbraw/zinc/02/12/70/533021270.db2.gz	OMICSUSSZJZHKZ-NSHDSACASA-N	-1	3	252.274	1.007	40	30		CDEBHM
CC[C@H](/C(=N/[O-])c1cccc(N)c1)S(C)(=O)=O	ZINC000096524566	256732203	/nfs/dbraw/zinc/73/22/03/256732203.db2.gz	XLUICEMFVRSSIG-IMTQZCPYSA-N	-1	3	256.327	1.270	40	30		CDEBHM
C=CCNCc1ccc(OCC(=O)[O-])c(OC)c1	ZINC000062716906	256722105	/nfs/dbraw/zinc/72/21/05/256722105.db2.gz	ORVWXHXIYZATMV-UHFFFAOYSA-N	-1	3	251.282	1.434	40	30		CDEBHM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]/N=C\c2ccco2)cc1	ZINC000015924518	356427876	/nfs/dbraw/zinc/42/78/76/356427876.db2.gz	NAOKPVCZGFCKJD-WQLSENKSSA-N	-1	3	295.276	1.500	40	30		CDEBHM
NC(=N[O-])c1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000409177709	363950541	/nfs/dbraw/zinc/95/05/41/363950541.db2.gz	HYNNPNBFHGTCGX-UHFFFAOYSA-N	-1	3	285.259	1.920	40	30		CDEBHM
CCS(=O)(=O)[C@H](C)/C(=N/[O-])c1cccc(F)c1	ZINC000096524534	390538421	/nfs/dbraw/zinc/53/84/21/390538421.db2.gz	MKPLDPZKJJFOGU-KXVPCBDSSA-N	-1	3	259.302	1.827	40	30		CDEBHM
Cc1cc(=O)[n-]c(NN=Cc2ccc(N(C)C)cc2)n1	ZINC000031666688	280301271	/nfs/dbraw/zinc/30/12/71/280301271.db2.gz	PKVBNSPFUUAKKG-DHDCSXOGSA-N	-1	3	271.324	1.590	40	30		CDEBHM
COC(=O)C(Cl)=N[N-]c1ccc([N+](=O)[O-])cc1	ZINC000101634709	363968739	/nfs/dbraw/zinc/96/87/39/363968739.db2.gz	RROVZGYVCWMFGU-WQLSENKSSA-N	-1	3	257.633	1.732	40	30		CDEBHM
CN1C(=O)[C@@H]2N(c3ccccc3C2(C)C)C(=O)[C@@]1(C)[S-]	ZINC000005395366	276881788	/nfs/dbraw/zinc/88/17/88/276881788.db2.gz	MPGAWQMKAMCWFE-XHDPSFHLSA-N	-1	3	290.388	1.797	40	30		CDEBHM
Nc1[nH]c(=O)[n-]c(=O)c1N=Nc1ccc(C(F)(F)F)cc1	ZINC000110143311	1159388258	/nfs/dbraw/zinc/38/82/58/1159388258.db2.gz	MHWFILUIHVTURL-FBCYGCLPSA-N	-1	3	299.212	1.494	40	30		CDEBHM
CN(/N=C(\C(=O)[O-])c1ccccc1)C1=NCCCCN1	ZINC000001645634	355944177	/nfs/dbraw/zinc/94/41/77/355944177.db2.gz	YJPJUIPHUCYTBG-ATVHPVEESA-N	-1	3	274.324	1.147	40	30		CDEBHM
CC[C@@H](/C(=N/[O-])c1ccc(C)cc1)S(C)(=O)=O	ZINC000096524567	390538587	/nfs/dbraw/zinc/53/85/87/390538587.db2.gz	GPURTYDGPWAFIT-UMAGAQSHSA-N	-1	3	255.339	1.997	40	30		CDEBHM
COc1ccc(C(C)=NNc2n[nH]c(=S)[n-]2)c(OC)c1	ZINC000006854965	170249422	/nfs/dbraw/zinc/24/94/22/170249422.db2.gz	UHEZLPWEOIZSFG-AUWJEWJLSA-N	-1	3	293.352	1.947	40	30		CDEBHM
C=CCNCc1ccc(OCC(=O)[O-])c(OCC)c1	ZINC000062717031	392803906	/nfs/dbraw/zinc/80/39/06/392803906.db2.gz	YACONQUJHKHUGM-UHFFFAOYSA-N	-1	3	265.309	1.824	40	30		CDEBHM
O=S(=O)([O-])C(O)C(F)(F)C(F)(F)C(F)(F)F	ZINC000005766536	170138767	/nfs/dbraw/zinc/13/87/67/170138767.db2.gz	ZOBUFSGHUNFXCC-SFOWXEAESA-N	-1	3	280.117	1.026	40	30		CDEBHM
CCCc1[nH]nc2c1nc(C1C=CC=CC1=O)[n-]c2=O	ZINC000148753203	1159395344	/nfs/dbraw/zinc/39/53/44/1159395344.db2.gz	DXLIUAXFEFRJEV-JYRVWZFOSA-N	-1	3	270.292	1.424	40	30		CDEBHM
O=C1CN(/N=C/c2ccc(-c3ccc(F)cc3)o2)C(=O)[N-]1	ZINC000001567925	355940036	/nfs/dbraw/zinc/94/00/36/355940036.db2.gz	HPRIXHPEHLVITL-FRKPEAEDSA-N	-1	3	287.250	1.971	40	30		CDEBHM
C#C[C@@H](C)[N-]S(=O)(=O)c1cc(F)ccc1Cl	ZINC000164742386	356240272	/nfs/dbraw/zinc/24/02/72/356240272.db2.gz	LCGPMUXFWSWLJC-SSDOTTSWSA-N	-1	3	261.705	1.779	40	30		CDEBHM
COC(=O)C(=N[N-]c1ccccc1[N+](=O)[O-])C(C)=O	ZINC000016138721	356431970	/nfs/dbraw/zinc/43/19/70/356431970.db2.gz	JFXHQHTTXWRQHJ-RAXLEYEMSA-N	-1	3	265.225	1.125	40	30		CDEBHM
C=C[C@H](C)NC(=S)NN=c1ncc(Cl)c[n-]1	ZINC000003130129	364713975	/nfs/dbraw/zinc/71/39/75/364713975.db2.gz	GEYVVIUXERJWDG-LURJTMIESA-N	-1	3	257.750	1.496	40	30		CDEBHM
[O-]c1csc(NN=Cc2c[nH]c3ccccc23)n1	ZINC000071772821	390415531	/nfs/dbraw/zinc/41/55/31/390415531.db2.gz	KHHBZEAUYOMXLV-NSIKDUERSA-N	-1	3	258.306	1.721	40	30		CDEBHM
N=C(N)N=NC1CCCC[C@@H]1c1cc(C(=O)[O-])ccn1	ZINC000016778477	303219986	/nfs/dbraw/zinc/21/99/86/303219986.db2.gz	METDHJVATUVKQG-LHEXSIKESA-N	-1	3	275.312	1.276	40	30		CDEBHM
COc1ccc(/C(C)=N\NC(=S)N(C)C)c([O-])c1	ZINC000104317625	358955531	/nfs/dbraw/zinc/95/55/31/358955531.db2.gz	CLWNQWBHUWAQFA-JYRVWZFOSA-N	-1	3	267.354	1.561	40	30		CDEBHM
O=C1CN(/N=C\c2ccc(-c3ccc(F)cc3)o2)C(=O)[N-]1	ZINC000017109586	356453895	/nfs/dbraw/zinc/45/38/95/356453895.db2.gz	HPRIXHPEHLVITL-APSNUPSMSA-N	-1	3	287.250	1.971	40	30		CDEBHM
C/C(=N\[O-])C(C)(C)NS(=O)(=O)c1ccccc1	ZINC000019681019	356494992	/nfs/dbraw/zinc/49/49/92/356494992.db2.gz	WHMZWMBBOGHEDG-FMIVXFBMSA-N	-1	3	256.327	1.594	40	30		CDEBHM
O=C1CN(/N=C\C=C\C=C\c2ccc([N+](=O)[O-])o2)C(=O)[N-]1	ZINC000226823333	364192013	/nfs/dbraw/zinc/19/20/13/364192013.db2.gz	HDTUGSTXHSAQIT-AKLBAWLESA-N	-1	3	290.235	1.295	40	30		CDEBHM
COc1ccc(/C(C)=N/NC(=S)N(C)C)c([O-])c1	ZINC000005842530	170145702	/nfs/dbraw/zinc/14/57/02/170145702.db2.gz	CLWNQWBHUWAQFA-MDWZMJQESA-N	-1	3	267.354	1.561	40	30		CDEBHM
Cc1cccc(NC(=N)Nc2nc(C)c(CC#N)c(=O)[n-]2)c1	ZINC000020503617	171227982	/nfs/dbraw/zinc/22/79/82/171227982.db2.gz	WENNQWFNZWAYED-UHFFFAOYSA-N	-1	3	296.334	1.511	40	30		CDEBHM
CCOc1cc(CN=Nc2nncn2N)cc(Cl)c1[O-]	ZINC000035189304	326902810	/nfs/dbraw/zinc/90/28/10/326902810.db2.gz	WPLGAQPUBWOXNV-RZNTYIFUSA-N	-1	3	296.718	1.196	40	30		CDEBHM
CC[C@H](/C(=N/[O-])c1ccccc1C)S(C)(=O)=O	ZINC000096524576	390538767	/nfs/dbraw/zinc/53/87/67/390538767.db2.gz	UYDMJLLDKLEIJH-GXZRWPEMSA-N	-1	3	255.339	1.997	40	30		CDEBHM
CSC1C(C(=O)c2ccco2)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716205	391562291	/nfs/dbraw/zinc/56/22/91/391562291.db2.gz	WJVDNLFRXVKWSX-CYBMUJFWSA-N	-1	3	295.316	1.395	40	30		CDEBHM
COC1=CC(=C([S-])N2CCOCC2)C=CC1=O	ZINC000013130784	362291835	/nfs/dbraw/zinc/29/18/35/362291835.db2.gz	DZDVGPJAKUGUBN-FMIVXFBMSA-N	-1	3	253.323	1.129	40	30	in-vitro	CDEBHM
COc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)N[O-])o1	ZINC000226290084	360458317	/nfs/dbraw/zinc/45/83/17/360458317.db2.gz	ZMMURPXXUWZLBK-UHFFFAOYSA-N	-1	3	278.220	1.982	40	30		CDEBHM
NC(=O)COc1c(Cl)cc(/C=N/[O-])cc1Cl	ZINC000409226979	363973461	/nfs/dbraw/zinc/97/34/61/363973461.db2.gz	WVBSJLQKVKNSTG-QLKAYGNNSA-N	-1	3	263.080	1.666	40	30		CDEBHM
CCN=C([S-])NN=Cc1ccc(OC)c([N+](=O)[O-])c1	ZINC000033701760	359738599	/nfs/dbraw/zinc/73/85/99/359738599.db2.gz	PIUMDLQAYQVQJQ-NTUHNPAUSA-N	-1	3	282.325	1.833	40	30		CDEBHM
CCS(=O)(=O)[C@@H](C)/C(=N/[O-])c1ccccc1C	ZINC000096524535	256731590	/nfs/dbraw/zinc/73/15/90/256731590.db2.gz	HHFJZCGEXAKVLO-AGKQBQDBSA-N	-1	3	255.339	1.997	40	30		CDEBHM
CCSC1C(C(=O)C2CC2)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716276	392802260	/nfs/dbraw/zinc/80/22/60/392802260.db2.gz	IWONXWVSWXFHGN-ZDUSSCGKSA-N	-1	3	283.349	1.288	40	30		CDEBHM
COc1cc(/C=N/[O-])cc(Cl)c1OCC(N)=O	ZINC000006180856	170181259	/nfs/dbraw/zinc/18/12/59/170181259.db2.gz	WEXJNWFYRXDQML-YIXHJXPBSA-N	-1	3	258.661	1.021	40	30		CDEBHM
CN(/N=C/c1ccc(C(=O)[O-])cc1)C1=NCCCCN1	ZINC000001645679	288774886	/nfs/dbraw/zinc/77/48/86/288774886.db2.gz	KSUUNJAXDKJPSX-LICLKQGHSA-N	-1	3	274.324	1.390	40	30		CDEBHM
C#C[C@H](C)[N-]S(=O)(=O)c1cc(F)ccc1Cl	ZINC000164742267	356239735	/nfs/dbraw/zinc/23/97/35/356239735.db2.gz	LCGPMUXFWSWLJC-ZETCQYMHSA-N	-1	3	261.705	1.779	40	30		CDEBHM
CCSC1C(C(=O)C(C)C)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716293	256722966	/nfs/dbraw/zinc/72/29/66/256722966.db2.gz	ZGGIGWDFCYINFY-CYBMUJFWSA-N	-1	3	285.365	1.534	40	30		CDEBHM
CCSC1C(C(=O)C(C)C)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716294	392802471	/nfs/dbraw/zinc/80/24/71/392802471.db2.gz	ZGGIGWDFCYINFY-ZDUSSCGKSA-N	-1	3	285.365	1.534	40	30		CDEBHM
C=CCNC(=O)c1ccc([N-]S(C)(=O)=O)cc1Cl	ZINC000020491736	171226584	/nfs/dbraw/zinc/22/65/84/171226584.db2.gz	KUEXQQLQAHDLFO-UHFFFAOYSA-N	-1	3	288.756	1.627	40	30		CDEBHM
CC(C)[C@H](C#N)[N-]S(=O)(=O)c1cn(C(C)C)cn1	ZINC000330915038	264092616	/nfs/dbraw/zinc/09/26/16/264092616.db2.gz	JPBOSZQJXXJZNK-JTQLQIEISA-N	-1	3	270.358	1.290	40	30		CDEBHM
Cn1nnnc1[N-]C(=O)c1ccc(Br)o1	ZINC000006861575	279435081	/nfs/dbraw/zinc/43/50/81/279435081.db2.gz	YEIHSIPMYUPXFO-UHFFFAOYSA-N	-1	3	272.062	1.202	40	30		CDEBHM
CCSc1ncc(Br)c(C(=O)N[O-])n1	ZINC000217599313	375683015	/nfs/dbraw/zinc/68/30/15/375683015.db2.gz	MMRPPWBOJCPCSC-UHFFFAOYSA-N	-1	3	278.131	1.470	40	30		CDEBHM
CC1(C)OC(=O)C(=N[N-]c2ccccc2Cl)C(=O)O1	ZINC000001584298	390140110	/nfs/dbraw/zinc/14/01/10/390140110.db2.gz	LOIXKPKJCKVTLA-UHFFFAOYSA-N	-1	3	282.683	1.944	40	30		CDEBHM
COCCCNC(=S)N/N=C\c1ccccc1[O-]	ZINC000083291028	327147856	/nfs/dbraw/zinc/14/78/56/327147856.db2.gz	MTZZYCZQNOYWSP-ZROIWOOFSA-N	-1	3	267.354	1.227	40	30		CDEBHM
CC(C)C/C=N/[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000004428683	356030535	/nfs/dbraw/zinc/03/05/35/356030535.db2.gz	DTPOEGCQYVYJHF-XYOKQWHBSA-N	-1	3	285.325	1.905	40	30		CDEBHM
C[C@@H](C#N)C[N-]S(=O)(=O)c1cc(F)ccc1Cl	ZINC000080628954	359024824	/nfs/dbraw/zinc/02/48/24/359024824.db2.gz	WDTSINMAXVJUHD-ZETCQYMHSA-N	-1	3	276.720	1.917	40	30		CDEBHM
O=C([N-]O)c1ccc([N+](=O)[O-])cc1Br	ZINC000226289843	360460068	/nfs/dbraw/zinc/46/00/68/360460068.db2.gz	CUBOFJNMJSLLON-UHFFFAOYSA-N	-1	3	261.031	1.476	40	30		CDEBHM
N#Cc1cc2c([n-]c1=O)CCN(CCc1ccccc1)C2	ZINC000043404477	356642395	/nfs/dbraw/zinc/64/23/95/356642395.db2.gz	JNTXREYPFBXGRS-UHFFFAOYSA-N	-1	3	279.343	1.847	40	30		CDEBHM
O=C(N[O-])[C@@H]1CCc2cc(Br)ccc2O1	ZINC000217595499	375682865	/nfs/dbraw/zinc/68/28/65/375682865.db2.gz	YSRZXCMTULHXRI-VIFPVBQESA-N	-1	3	272.098	1.648	40	30		CDEBHM
CC1(C)OC(=O)C(=N[N-]c2cccc([N+](=O)[O-])c2)C(=O)O1	ZINC000004293273	356025907	/nfs/dbraw/zinc/02/59/07/356025907.db2.gz	NPIOYVGEUAPVCY-UHFFFAOYSA-N	-1	3	293.235	1.199	40	30		CDEBHM
CC[C@H](/C(=N/[O-])c1cccc(N)c1)S(=O)(=O)CC	ZINC000096524606	390538667	/nfs/dbraw/zinc/53/86/67/390538667.db2.gz	HRSPSRWKDWDZPX-UWYSJPFYSA-N	-1	3	270.354	1.660	40	30		CDEBHM
C=CCNCc1cccc(OCC)c1OCC(=O)[O-]	ZINC000062716977	392802545	/nfs/dbraw/zinc/80/25/45/392802545.db2.gz	WBDGELUJZIMWIG-UHFFFAOYSA-N	-1	3	265.309	1.824	40	30		CDEBHM
COC(=O)C([O-])=C(C#N)c1ccc(OC)c(OC)c1	ZINC000006411710	170199131	/nfs/dbraw/zinc/19/91/31/170199131.db2.gz	DVYUQOSXRYPMMT-SECBINFHSA-N	-1	3	263.249	1.053	40	30		CDEBHM
[O-]c1ccc(Br)cc1C=Nn1cncn1	ZINC000254486071	334476004	/nfs/dbraw/zinc/47/60/04/334476004.db2.gz	TZHBWWKWEXIKOA-UHFFFAOYSA-N	-1	3	267.086	1.628	40	30		CDEBHM
N#CNC(=N)[N-]C(=O)C=CC=Cc1ccc(Cl)cc1	ZINC000031601698	356766629	/nfs/dbraw/zinc/76/66/29/356766629.db2.gz	XCVDKNVIGXOIHY-TZFCGSKZSA-N	-1	3	274.711	1.821	40	30		CDEBHM
C=C1C(=O)N2c3ccccc3C(C)(C)[C@]2([S-])C(=O)N1C	ZINC000005395362	276877157	/nfs/dbraw/zinc/87/71/57/276877157.db2.gz	JALVYQJDUCJTQG-OAHLLOKOSA-N	-1	3	288.372	1.923	40	30		CDEBHM
O=C1CS/C(=N/N=C2\C(=O)Nc3ccc(Cl)cc32)[N-]1	ZINC000005865613	296341737	/nfs/dbraw/zinc/34/17/37/296341737.db2.gz	VXNBOBZMXOAWCG-UHFFFAOYSA-N	-1	3	294.723	1.215	40	30		CDEBHM
CCOc1cc(CN=Nc2nncn2N)cc(Cl)c1[O-]	ZINC000005718470	390164118	/nfs/dbraw/zinc/16/41/18/390164118.db2.gz	WPLGAQPUBWOXNV-LHHJGKSTSA-N	-1	3	296.718	1.196	40	30		CDEBHM
CN(/N=C(/C(=O)[O-])c1ccccc1)C1=NCCCCN1	ZINC000017258498	356458049	/nfs/dbraw/zinc/45/80/49/356458049.db2.gz	YJPJUIPHUCYTBG-SFQUDFHCSA-N	-1	3	274.324	1.147	40	30		CDEBHM
COC(=O)c1[n-]nc(C)c1N=NN(C)CCC#N	ZINC000018205977	356470108	/nfs/dbraw/zinc/47/01/08/356470108.db2.gz	XZUIPIGSXPBROB-CCEZHUSRSA-N	-1	3	250.262	1.349	40	30		CDEBHM
COC(=O)c1n[n-]c(C)c1N=NN(C)CCC#N	ZINC000018205977	356470112	/nfs/dbraw/zinc/47/01/12/356470112.db2.gz	XZUIPIGSXPBROB-CCEZHUSRSA-N	-1	3	250.262	1.349	40	30		CDEBHM
[O-]c1ccc(/C=N\NC(=S)Nc2cccnc2)nc1	ZINC000056645616	357345933	/nfs/dbraw/zinc/34/59/33/357345933.db2.gz	AIOMOJQIZSJNIB-CHHVJCJISA-N	-1	3	273.321	1.503	40	30		CDEBHM
CSC1C(C(=O)C(C)C)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716230	392802500	/nfs/dbraw/zinc/80/25/00/392802500.db2.gz	BPWXMBLVSBSQJZ-LBPRGKRZSA-N	-1	3	271.338	1.144	40	30		CDEBHM
CCOC(=O)c1c(C)c2c(n1C)CCC(C#N)=C2[O-]	ZINC000005218128	276296609	/nfs/dbraw/zinc/29/66/09/276296609.db2.gz	RQCQGQBBOKCJIK-SECBINFHSA-N	-1	3	260.293	1.779	40	30		CDEBHM
CC(C)(C)OC(=O)N1CC=C(CCC(=O)N[O-])CC1	ZINC000257218000	190013592	/nfs/dbraw/zinc/01/35/92/190013592.db2.gz	DBMARVLUFKXLPQ-UHFFFAOYSA-N	-1	3	270.329	1.839	40	30		CDEBHM
Cc1nc(NC(=N)Nc2ccccc2)[n-]c(=O)c1CCC#N	ZINC000013634039	356350819	/nfs/dbraw/zinc/35/08/19/356350819.db2.gz	VKKBYVJUTWAAOJ-UHFFFAOYSA-N	-1	3	296.334	1.593	40	30		CDEBHM
CC1=CC(=O)/C(=C\[N-]C(=S)c2cccnc2)C(=O)O1	ZINC000104303615	358954807	/nfs/dbraw/zinc/95/48/07/358954807.db2.gz	IGCLKYNNLCEVTQ-JXMROGBWSA-N	-1	3	274.301	1.260	40	30		CDEBHM
C/C(=N\[O-])[C@@H](C)N(C)S(=O)(=O)c1ccccc1	ZINC000006175989	170180733	/nfs/dbraw/zinc/18/07/33/170180733.db2.gz	ZKCVLJBVFXWMOP-QSARLWQPSA-N	-1	3	256.327	1.546	40	30		CDEBHM
C/C(=N\[O-])[C@H](C)N(C)S(=O)(=O)c1ccccc1	ZINC000006175126	170180896	/nfs/dbraw/zinc/18/08/96/170180896.db2.gz	ZKCVLJBVFXWMOP-LZAIMSLLSA-N	-1	3	256.327	1.546	40	30		CDEBHM
CCc1n[nH]c(=O)n1N=Cc1c([O-])ccc2ccccc21	ZINC000001650828	355943922	/nfs/dbraw/zinc/94/39/22/355943922.db2.gz	XUKUKFOUKQSITG-CXUHLZMHSA-N	-1	3	282.303	1.875	40	30		CDEBHM
C/C(=N\[O-])C(C)(C)NS(=O)(=O)c1ccc(C)cc1	ZINC000006214499	356071021	/nfs/dbraw/zinc/07/10/21/356071021.db2.gz	OJVBEVDVSUOVGV-JLHYYAGUSA-N	-1	3	270.354	1.902	40	30		CDEBHM
O=C1CSC(=S)N1/N=C/c1ccccc1[O-]	ZINC000001711071	355948809	/nfs/dbraw/zinc/94/88/09/355948809.db2.gz	MFYPPBDQQGTAFD-VZUCSPMQSA-N	-1	3	252.320	1.586	40	30		CDEBHM
CCNC(=S)N/N=C/c1cc(Cl)c([O-])c(OC)c1	ZINC000007008235	170261815	/nfs/dbraw/zinc/26/18/15/170261815.db2.gz	URNASOOQKKSDDO-MKMNVTDBSA-N	-1	3	287.772	1.872	40	30		CDEBHM
CN(/N=C\c1ccccc1C(=O)[O-])C1=NCCCCN1	ZINC000017253827	356458166	/nfs/dbraw/zinc/45/81/66/356458166.db2.gz	HQLDPIYBJWWGBT-YVLHZVERSA-N	-1	3	274.324	1.390	40	30		CDEBHM
CN1C[C@@H](C(=O)N[O-])C=C2c3cccc4[nH]cc(c43)C[C@@H]21	ZINC000056659710	390494009	/nfs/dbraw/zinc/49/40/09/390494009.db2.gz	HDSMKLNPMPPCHR-HZMBPMFUSA-N	-1	3	283.331	1.543	40	30		CDEBHM
CCOc1cc(CN=Nc2nncn2N)cc(Cl)c1[O-]	ZINC000245228005	334185530	/nfs/dbraw/zinc/18/55/30/334185530.db2.gz	WPLGAQPUBWOXNV-UHFFFAOYSA-N	-1	3	296.718	1.196	40	30		CDEBHM
N#CNC(=N)[N-]C(=O)C=CC=Cc1ccc(Cl)cc1	ZINC000016892033	356448623	/nfs/dbraw/zinc/44/86/23/356448623.db2.gz	XCVDKNVIGXOIHY-HSFFGMMNSA-N	-1	3	274.711	1.821	40	30		CDEBHM
C[C@H](/C(=N/[O-])c1cccc(Cl)c1)S(C)(=O)=O	ZINC000096524476	390538338	/nfs/dbraw/zinc/53/83/38/390538338.db2.gz	LMZZZLISYYJRCD-NNWJWWOGSA-N	-1	3	261.730	1.951	40	30		CDEBHM
CCS(=O)(=O)[C@@H](C)/C(=N/[O-])c1cccc(C)c1	ZINC000096524539	390538632	/nfs/dbraw/zinc/53/86/32/390538632.db2.gz	AGYMJWJNJNEVRV-AGKQBQDBSA-N	-1	3	255.339	1.997	40	30		CDEBHM
CSC1C(C(=O)C(C)C)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716229	392802590	/nfs/dbraw/zinc/80/25/90/392802590.db2.gz	BPWXMBLVSBSQJZ-GFCCVEGCSA-N	-1	3	271.338	1.144	40	30		CDEBHM
CCCCNC(=S)N/N=C/c1cccc(O)c1[O-]	ZINC000007012644	170262442	/nfs/dbraw/zinc/26/24/42/170262442.db2.gz	JSCAEEODKVPGLU-RIYZIHGNSA-N	-1	3	267.354	1.696	40	30		CDEBHM
Cc1cc(C)n(/N=C\c2ccccc2[O-])c(=O)c1C#N	ZINC000071782808	356919462	/nfs/dbraw/zinc/91/94/62/356919462.db2.gz	AOWRALOLMTYNHT-MFOYZWKCSA-N	-1	3	267.288	1.925	40	30		CDEBHM
COC(=O)c1sc([N-]C(=S)NC(C)=O)c(C#N)c1C	ZINC000021596508	263774123	/nfs/dbraw/zinc/77/41/23/263774123.db2.gz	OAMDKEQWOOPDDS-UHFFFAOYSA-N	-1	3	297.361	1.548	40	30		CDEBHM
C#CCOC(=O)c1cc(Br)cc2nn[n-]c21	ZINC000073633941	356937533	/nfs/dbraw/zinc/93/75/33/356937533.db2.gz	IUFZRVNQMGJRSV-UHFFFAOYSA-N	-1	3	280.081	1.510	40	30		CDEBHM
C#CCOC(=O)c1cc(Br)cc2[n-]nnc21	ZINC000073633941	356937534	/nfs/dbraw/zinc/93/75/34/356937534.db2.gz	IUFZRVNQMGJRSV-UHFFFAOYSA-N	-1	3	280.081	1.510	40	30		CDEBHM
C#CCOC(=O)c1cc(Br)cc2n[n-]nc21	ZINC000073633941	356937538	/nfs/dbraw/zinc/93/75/38/356937538.db2.gz	IUFZRVNQMGJRSV-UHFFFAOYSA-N	-1	3	280.081	1.510	40	30		CDEBHM
CCN1C(=O)C(CC(=O)[O-])=C(C(=O)C(C)C)C1SC	ZINC000062716336	392802355	/nfs/dbraw/zinc/80/23/55/392802355.db2.gz	XLWUDOYASHUBSG-ZDUSSCGKSA-N	-1	3	285.365	1.534	40	30		CDEBHM
N#CC1=C(N)Nc2nc(N)[n-]c(=O)c2[C@@H]1c1ccc(F)cc1	ZINC000004945499	294813987	/nfs/dbraw/zinc/81/39/87/294813987.db2.gz	MEQXLKOKQIDFIW-DTWKUNHWSA-N	-1	3	298.281	1.166	40	30		CDEBHM
N#CC1=C(N)Nc2nc(N)[n-]c(=O)c2[C@@H]1c1ccc(F)cc1	ZINC000004945497	363263927	/nfs/dbraw/zinc/26/39/27/363263927.db2.gz	MEQXLKOKQIDFIW-RKDXNWHRSA-N	-1	3	298.281	1.166	40	30		CDEBHM
CCOC(=O)C(=N[N-]c1ccccc1[N+](=O)[O-])C(C)=O	ZINC000016682076	356444247	/nfs/dbraw/zinc/44/42/47/356444247.db2.gz	LEZZGIPZOVGOBH-SDNWHVSQSA-N	-1	3	279.252	1.515	40	30		CDEBHM
COc1cc(Cl)cc(/C=N/NC(N)=S)c1[O-]	ZINC000006793247	170244513	/nfs/dbraw/zinc/24/45/13/170244513.db2.gz	KZWITPAQMNBPDJ-UUILKARUSA-N	-1	3	259.718	1.221	40	30		CDEBHM
C=C[C@@H](C)c1c([O-])c(=O)n2c(c1C(=O)OC)CCC2	ZINC000026897277	276913800	/nfs/dbraw/zinc/91/38/00/276913800.db2.gz	STGDYOYYKACPQU-MRVPVSSYSA-N	-1	3	263.293	1.576	40	30		CDEBHM
COC(=O)C([O-])=C(C#N)c1ccc(OC)c(OC)c1	ZINC000001613865	355942150	/nfs/dbraw/zinc/94/21/50/355942150.db2.gz	DVYUQOSXRYPMMT-VIFPVBQESA-N	-1	3	263.249	1.053	40	30		CDEBHM
C=C(C)Cc1c([O-])c(=O)n2c(c1C(=O)OC)CCC2	ZINC000026897279	364812586	/nfs/dbraw/zinc/81/25/86/364812586.db2.gz	IWUHUXGTADUEJF-UHFFFAOYSA-N	-1	3	263.293	1.405	40	30		CDEBHM
CC(C)[C@@H](C(=O)N[O-])n1cnc2ccccc2c1=O	ZINC000217603905	375684769	/nfs/dbraw/zinc/68/47/69/375684769.db2.gz	MLDARTPORWNCDY-NSHDSACASA-N	-1	3	261.281	1.099	40	30		CDEBHM
Cc1cc(C)n(CC(=O)Nc2ccccc2[O-])c(=O)c1C#N	ZINC000408599347	374110175	/nfs/dbraw/zinc/11/01/75/374110175.db2.gz	GHMRDPMEXQEPRO-UHFFFAOYSA-N	-1	3	297.314	1.681	40	30		CDEBHM
N#Cc1c(=O)n2c(nc1-c1cccc([O-])c1)SCC2	ZINC000014608388	359062979	/nfs/dbraw/zinc/06/29/79/359062979.db2.gz	WNQDXACMWOLTOA-UHFFFAOYSA-N	-1	3	271.301	1.593	40	30		CDEBHM
C=CC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl	ZINC000035101469	364997157	/nfs/dbraw/zinc/99/71/57/364997157.db2.gz	NSHRTVRDNCPKPW-UHFFFAOYSA-N	-1	3	276.701	1.713	40	30		CDEBHM
O=S(=O)([N-]CC#CCN1CCCC1)c1ccccc1F	ZINC000075164715	367956031	/nfs/dbraw/zinc/95/60/31/367956031.db2.gz	AMMVVAVEZPONKO-UHFFFAOYSA-N	-1	3	296.367	1.203	40	30		CDEBHM
COc1cc(Br)c(CC(=O)N[O-])cc1OC	ZINC000001455744	355937012	/nfs/dbraw/zinc/93/70/12/355937012.db2.gz	VKMSNQKYQNVBFM-UHFFFAOYSA-N	-1	3	290.113	1.514	40	30		CDEBHM
O=C([O-])c1ccccc1C=NNC1=NCCCCN1	ZINC000003593144	356007080	/nfs/dbraw/zinc/00/70/80/356007080.db2.gz	CBDYRMUKGOFIEN-CXUHLZMHSA-N	-1	3	260.297	1.048	40	30		CDEBHM
CCN1C(=O)C(CC(=O)[O-])=C(C(=O)C(C)C)C1SC	ZINC000062716335	392802631	/nfs/dbraw/zinc/80/26/31/392802631.db2.gz	XLWUDOYASHUBSG-CYBMUJFWSA-N	-1	3	285.365	1.534	40	30		CDEBHM
N#Cc1ccnc(SCc2cc(=O)c([O-])co2)c1	ZINC000078807446	177391177	/nfs/dbraw/zinc/39/11/77/177391177.db2.gz	DQPSABLVECAWCP-UHFFFAOYSA-N	-1	3	260.274	1.904	40	30		CDEBHM
O=c1c2c3c(sc2nc2n1CCC2)/C(=N\[O-])CCC3	ZINC000009942925	378563656	/nfs/dbraw/zinc/56/36/56/378563656.db2.gz	RACZVSRZBDKDOQ-NVNXTCNLSA-N	-1	3	275.333	1.919	40	30		CDEBHM
CCS(=O)(=O)C/C(=N/[O-])c1cccc(Cl)c1	ZINC000096524453	390538920	/nfs/dbraw/zinc/53/89/20/390538920.db2.gz	AYXDUIRJQJWGPR-BENRWUELSA-N	-1	3	261.730	1.953	40	30		CDEBHM
Cc1ccccc1NC(=N)Nc1nc(C)c(CC#N)c(=O)[n-]1	ZINC000020555605	171249726	/nfs/dbraw/zinc/24/97/26/171249726.db2.gz	QENSNJIGGUVZCU-UHFFFAOYSA-N	-1	3	296.334	1.511	40	30		CDEBHM
CCNC(=S)N/N=C/c1cc(Cl)ccc1[O-]	ZINC000007008178	261375756	/nfs/dbraw/zinc/37/57/56/261375756.db2.gz	QYTVBBRXWZFMKD-AWNIVKPZSA-N	-1	3	257.746	1.864	40	30		CDEBHM
O=Nc1c(-c2ccccc2)n([O-])[n+]([O-])c1-c1ccccc1	ZINC000019167645	356476338	/nfs/dbraw/zinc/47/63/38/356476338.db2.gz	FBJUTJZSSMLHFA-UHFFFAOYSA-N	-1	3	281.271	1.744	40	30		CDEBHM
CC[C@@]1(C)NC(=O)N(N=Cc2ccc(O)cc2[O-])C1=O	ZINC000003528114	358545561	/nfs/dbraw/zinc/54/55/61/358545561.db2.gz	ADPQVKLUGNWIAH-PFLCFFIHSA-N	-1	3	277.280	1.152	40	30		CDEBHM
O=C1c2ccccc2S/C1=C1/C(=O)NC(=O)[N-]C1=S	ZINC000227149454	285025801	/nfs/dbraw/zinc/02/58/01/285025801.db2.gz	MUZSTIDNWMRRKG-CLFYSBASSA-N	-1	3	290.325	1.396	40	30		CDEBHM
CCSC1C(C(=O)C(C)(C)C)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716295	392802343	/nfs/dbraw/zinc/80/23/43/392802343.db2.gz	PREMDTQUJKAGOF-CYBMUJFWSA-N	-1	3	299.392	1.924	40	30		CDEBHM
CN([O-])C(=O)CCCCCCCCC(=O)N(C)O	ZINC000005497290	170104632	/nfs/dbraw/zinc/10/46/32/170104632.db2.gz	LWXPCEZBWOUFRC-UHFFFAOYSA-N	-1	3	260.334	1.802	40	30		CDEBHM
CN1C(=O)[C@H]2N(c3ccccc3C2(C)C)C(=O)[C@@]1(C)[S-]	ZINC000005395365	356053738	/nfs/dbraw/zinc/05/37/38/356053738.db2.gz	MPGAWQMKAMCWFE-IAQYHMDHSA-N	-1	3	290.388	1.797	40	30		CDEBHM
[O-]c1ccc(/C=N/NC(=S)Nc2cccnc2)nc1	ZINC000013281581	356341575	/nfs/dbraw/zinc/34/15/75/356341575.db2.gz	AIOMOJQIZSJNIB-VIZOYTHASA-N	-1	3	273.321	1.503	40	30		CDEBHM
O=C(C=c1nc2c([n-]c1=O)=NON2)c1ccccc1	ZINC000100614827	358832575	/nfs/dbraw/zinc/83/25/75/358832575.db2.gz	HDMSZOYXTLZJGS-VURMDHGXSA-N	-1	3	256.221	1.200	40	30		CDEBHM
CCOC(=O)C(=N[N-]c1cccc([N+](=O)[O-])c1)C(C)=O	ZINC000100353335	367292534	/nfs/dbraw/zinc/29/25/34/367292534.db2.gz	UUJUCVROUYLVAY-SDNWHVSQSA-N	-1	3	279.252	1.515	40	30		CDEBHM
CC[C@@H](/C(=N/[O-])c1cccc(C)c1)S(C)(=O)=O	ZINC000096524579	256732095	/nfs/dbraw/zinc/73/20/95/256732095.db2.gz	QIOIHUPYYIHWAC-UMAGAQSHSA-N	-1	3	255.339	1.997	40	30		CDEBHM
CCS(=O)(=O)[C@@H](C)/C(=N/[O-])c1cccc(N)c1	ZINC000096524525	390538739	/nfs/dbraw/zinc/53/87/39/390538739.db2.gz	UALDRVLXOKXRFV-WBGQNJONSA-N	-1	3	256.327	1.270	40	30		CDEBHM
N=C(N)NN=C(c1ccccc1)c1ccc(O)cc1[O-]	ZINC000001694512	355947958	/nfs/dbraw/zinc/94/79/58/355947958.db2.gz	RUPHXHIMLGNAQP-LGMDPLHJSA-N	-1	3	270.292	1.333	40	30	in-vitro	CDEBHM
CC[C@]1(C)NC(=O)N(N=Cc2ccc(O)cc2[O-])C1=O	ZINC000003528112	358545329	/nfs/dbraw/zinc/54/53/29/358545329.db2.gz	ADPQVKLUGNWIAH-PZMUVPOTSA-N	-1	3	277.280	1.152	40	30		CDEBHM
CC(C)[C@H](C(=O)N[O-])n1cnc2ccccc2c1=O	ZINC000217603819	375684613	/nfs/dbraw/zinc/68/46/13/375684613.db2.gz	MLDARTPORWNCDY-LLVKDONJSA-N	-1	3	261.281	1.099	40	30		CDEBHM
CCOC(=O)C(=N[N-]c1ccc([N+](=O)[O-])cc1)C(C)=O	ZINC000012412167	356618587	/nfs/dbraw/zinc/61/85/87/356618587.db2.gz	MJUWBBVBBZOLSL-KAMYIIQDSA-N	-1	3	279.252	1.515	40	30		CDEBHM
O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc(O)cc1[O-]	ZINC000254384782	370231504	/nfs/dbraw/zinc/23/15/04/370231504.db2.gz	GMERWZOSRNGTBE-UHFFFAOYSA-N	-1	3	297.270	1.396	40	30		CDEBHM
Fc1ccccc1C=N[N-]c1[nH+]cnc2[n-]cnc21	ZINC000004106449	378159881	/nfs/dbraw/zinc/15/98/81/378159881.db2.gz	PMKQGKZFVDTWEJ-BLLMUTORSA-N	-1	3	256.244	1.938	40	30		CDEBHM
CC(C)(C)OC(=O)N1CC=C(CCC(=O)N[O-])C1	ZINC000257279898	190025512	/nfs/dbraw/zinc/02/55/12/190025512.db2.gz	OIPJIRPHORPFFY-UHFFFAOYSA-N	-1	3	256.302	1.449	40	30		CDEBHM
CCCCNC(=S)N/N=C/c1c([O-])c(C)ncc1CO	ZINC000007012653	170262417	/nfs/dbraw/zinc/26/24/17/170262417.db2.gz	JFXOQBXACISUCD-FRKPEAEDSA-N	-1	3	296.396	1.186	40	30		CDEBHM
C=CCn1nnc([N-]C(=O)c2ccccc2[N+](=O)[O-])n1	ZINC000010010759	527390271	/nfs/dbraw/zinc/39/02/71/527390271.db2.gz	YQLNFUISUXYGQK-UHFFFAOYSA-N	-1	3	274.240	1.020	40	30		CDEBHM
Nc1nonc1/N=C/c1cc(Br)ccc1[O-]	ZINC000000297781	355902483	/nfs/dbraw/zinc/90/24/83/355902483.db2.gz	AZMWWMBJWDPIGM-UUILKARUSA-N	-1	3	283.085	1.871	40	30		CDEBHM
CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N\[O-])CC1	ZINC000409007283	363823774	/nfs/dbraw/zinc/82/37/74/363823774.db2.gz	NLRXHBKHMPPBLD-LCYFTJDESA-N	-1	3	264.285	1.155	40	30		CDEBHM
CCS(=O)(=O)[C@@H](C)/C(=N/[O-])c1ccc(C)cc1	ZINC000096524527	390538499	/nfs/dbraw/zinc/53/84/99/390538499.db2.gz	AASLMGPQHBCRCU-AGKQBQDBSA-N	-1	3	255.339	1.997	40	30		CDEBHM
O=C1NC2(CCCCC2)C(=O)N1/N=C/c1ccccc1[O-]	ZINC000003527367	358544969	/nfs/dbraw/zinc/54/49/69/358544969.db2.gz	OZNPQBHLBFXJJP-MHWRWJLKSA-N	-1	3	287.319	1.981	40	30		CDEBHM
O=c1[nH]cnc2nc(NN=Cc3cccc([N+](=O)[O-])c3)[n-]c21	ZINC000006188159	170181367	/nfs/dbraw/zinc/18/13/67/170181367.db2.gz	BLHUREMIMFVXLW-PJQLUOCWSA-N	-1	3	299.250	1.000	40	30		CDEBHM
CC[C@]1(C)NC(=O)N(N=Cc2ccccc2[O-])C1=O	ZINC000003527551	358544826	/nfs/dbraw/zinc/54/48/26/358544826.db2.gz	LODIGOARRIKPSG-JGWKKKPCSA-N	-1	3	261.281	1.447	40	30		CDEBHM
O=C[C@]1(CCc2ccc(Cl)cc2)NC(=O)[N-]C1=O	ZINC000002044123	169771700	/nfs/dbraw/zinc/77/17/00/169771700.db2.gz	URRAORPLKZZYEP-LBPRGKRZSA-N	-1	3	266.684	1.050	40	30		CDEBHM
O=c1[nH]cnc2nc(NN=Cc3cccc([N+](=O)[O-])c3)[n-]c21	ZINC000016399831	348736632	/nfs/dbraw/zinc/73/66/32/348736632.db2.gz	BLHUREMIMFVXLW-UHFFFAOYSA-N	-1	3	299.250	1.000	40	30		CDEBHM
C[C@H](C#N)C[N-]S(=O)(=O)c1cc(F)ccc1Cl	ZINC000080628951	359024730	/nfs/dbraw/zinc/02/47/30/359024730.db2.gz	WDTSINMAXVJUHD-SSDOTTSWSA-N	-1	3	276.720	1.917	40	30		CDEBHM
CCN1C(=O)C(CC(=O)[O-])=C(C(=O)C2CC2)C1SC	ZINC000062716318	392802246	/nfs/dbraw/zinc/80/22/46/392802246.db2.gz	DEEFVHVNLRMACZ-ZDUSSCGKSA-N	-1	3	283.349	1.288	40	30		CDEBHM
Cc1cnc(N=NCc2c([O-])c(C)ncc2CO)s1	ZINC000006523510	170210038	/nfs/dbraw/zinc/21/00/38/170210038.db2.gz	SEPXEWXFVXPIJQ-PJQLUOCWSA-N	-1	3	278.337	1.799	40	30		CDEBHM
CC(C)c1nnc(CNC(=O)c2c[n-]nn2)s1	ZINC000330931116	264096207	/nfs/dbraw/zinc/09/62/07/264096207.db2.gz	SEBSWUYKJWTCFW-UHFFFAOYSA-N	-1	3	252.303	1.284	40	30		CDEBHM
CC(C)c1nnc(CNC(=O)c2cnn[n-]2)s1	ZINC000330931116	264096208	/nfs/dbraw/zinc/09/62/08/264096208.db2.gz	SEBSWUYKJWTCFW-UHFFFAOYSA-N	-1	3	252.303	1.284	40	30		CDEBHM
CC(C)c1nnc(CNC(=O)c2cn[n-]n2)s1	ZINC000330931116	264096210	/nfs/dbraw/zinc/09/62/10/264096210.db2.gz	SEBSWUYKJWTCFW-UHFFFAOYSA-N	-1	3	252.303	1.284	40	30		CDEBHM
CCNC(=S)N/N=C/c1cc(Cl)cc(OC)c1[O-]	ZINC000108045412	348761571	/nfs/dbraw/zinc/76/15/71/348761571.db2.gz	PMJRYEPECSTMTL-MKMNVTDBSA-N	-1	3	287.772	1.872	40	30		CDEBHM
CCS(=O)(=O)[C@H](C)/C(=N/[O-])c1cccc(N)c1	ZINC000096524526	256731469	/nfs/dbraw/zinc/73/14/69/256731469.db2.gz	UALDRVLXOKXRFV-KXVPCBDSSA-N	-1	3	256.327	1.270	40	30		CDEBHM
CC[C@@H](/C(=N/[O-])c1ccccc1C)S(C)(=O)=O	ZINC000096524575	390538866	/nfs/dbraw/zinc/53/88/66/390538866.db2.gz	UYDMJLLDKLEIJH-UMAGAQSHSA-N	-1	3	255.339	1.997	40	30		CDEBHM
CCSC1C(C(=O)C2CC2)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716275	392802282	/nfs/dbraw/zinc/80/22/82/392802282.db2.gz	IWONXWVSWXFHGN-CYBMUJFWSA-N	-1	3	283.349	1.288	40	30		CDEBHM
COC(=O)c1[n-]nc(C)c1N=NN(C)CCC#N	ZINC000104119153	358946663	/nfs/dbraw/zinc/94/66/63/358946663.db2.gz	XZUIPIGSXPBROB-PFONDFGASA-N	-1	3	250.262	1.349	40	30		CDEBHM
COC(=O)c1n[n-]c(C)c1N=NN(C)CCC#N	ZINC000104119153	358946664	/nfs/dbraw/zinc/94/66/64/358946664.db2.gz	XZUIPIGSXPBROB-PFONDFGASA-N	-1	3	250.262	1.349	40	30		CDEBHM
C[C@@H](/C(=N/[O-])c1cccc(Cl)c1)S(C)(=O)=O	ZINC000096524475	390538789	/nfs/dbraw/zinc/53/87/89/390538789.db2.gz	LMZZZLISYYJRCD-PCWSUNNMSA-N	-1	3	261.730	1.951	40	30		CDEBHM
CC(=O)/C(=C\c1ccc([O-])cc1)C(=O)CCN(C)C	ZINC000005464456	170101682	/nfs/dbraw/zinc/10/16/82/170101682.db2.gz	ZAXFQXZOYGIPHU-GXDHUFHOSA-N	-1	3	261.321	1.885	40	30		CDEBHM
C=CCSc1nc2c([n-]1)n(C)c(=O)n(C)c2=S	ZINC000001621508	361466786	/nfs/dbraw/zinc/46/67/86/361466786.db2.gz	QVQXYQSTADXLAR-UHFFFAOYSA-N	-1	3	268.367	1.608	40	30		CDEBHM
OCCCCCN=Nc1nnc(Br)[n-]1	ZINC000095116190	1174497170	/nfs/dbraw/zinc/49/71/70/1174497170.db2.gz	YXEDEPIBUGDTNL-RUDMXATFSA-N	-1	3	262.111	1.128	40	30		CDEBHM
OCCCCCN=Nc1n[n-]c(Br)n1	ZINC000095116190	1174497173	/nfs/dbraw/zinc/49/71/73/1174497173.db2.gz	YXEDEPIBUGDTNL-RUDMXATFSA-N	-1	3	262.111	1.128	40	30		CDEBHM
CC[C@@H](/C(=N/[O-])c1cccc(N)c1)S(C)(=O)=O	ZINC000096524565	390538818	/nfs/dbraw/zinc/53/88/18/390538818.db2.gz	XLUICEMFVRSSIG-GYXQTMOZSA-N	-1	3	256.327	1.270	40	30		CDEBHM
O=S(=O)([O-])C(O)C(F)(F)C(F)(F)C(F)(F)F	ZINC000006494752	527261125	/nfs/dbraw/zinc/26/11/25/527261125.db2.gz	ZOBUFSGHUNFXCC-PVQJCKRUSA-N	-1	3	280.117	1.026	40	30		CDEBHM
CN(/N=C/c1ccccc1C(=O)[O-])C1=NCCCCN1	ZINC000001643157	355944451	/nfs/dbraw/zinc/94/44/51/355944451.db2.gz	HQLDPIYBJWWGBT-LICLKQGHSA-N	-1	3	274.324	1.390	40	30		CDEBHM
COc1ccc(C([O-])=C2[C@]3(C#N)C(=O)NC(=N)[C@]23C#N)cc1	ZINC000208313018	357268661	/nfs/dbraw/zinc/26/86/61/357268661.db2.gz	CGRVGLMTBACJTE-TUKIKUTGSA-N	-1	3	294.270	1.475	40	30		CDEBHM
N=C(N)NN=C(c1ccccc1)c1ccc(O)cc1[O-]	ZINC000004758920	170012681	/nfs/dbraw/zinc/01/26/81/170012681.db2.gz	RUPHXHIMLGNAQP-GHRIWEEISA-N	-1	3	270.292	1.333	40	30	in-vitro	CDEBHM
COc1coc(/C=C\C(=O)c2ccc([O-])c(O)c2)cc1=O	ZINC000005104240	524939007	/nfs/dbraw/zinc/93/90/07/524939007.db2.gz	RBWSQSXDQUWCFN-HYXAFXHYSA-N	-1	3	288.255	1.956	40	30		CDEBHM
C=CCNC(=S)NN=c1nc(SC)[n-]cc1Cl	ZINC000005671364	170126323	/nfs/dbraw/zinc/12/63/23/170126323.db2.gz	BBVNDPWWOOHBPL-UHFFFAOYSA-N	-1	3	289.817	1.829	40	30		CDEBHM
C=CCO[C@@H](C)n1c(C)c(Br)c(=O)[n-]c1=O	ZINC000006483222	170204721	/nfs/dbraw/zinc/20/47/21/170204721.db2.gz	PKARWJLDVIHUAW-ZETCQYMHSA-N	-1	3	289.129	1.329	40	30		CDEBHM
N#CC(=C([O-])C(N)=O)c1ccc(Cl)cc1Cl	ZINC000006511402	170208682	/nfs/dbraw/zinc/20/86/82/170208682.db2.gz	UPNYJXRHAYIWKA-ZETCQYMHSA-N	-1	3	257.076	1.655	40	30		CDEBHM
COc1cc(/C=N/[O-])ccc1OCC(=O)N1CCCC1	ZINC000226364139	360697962	/nfs/dbraw/zinc/69/79/62/360697962.db2.gz	LWWNMHNKUGTWDQ-OQLLNIDSSA-N	-1	3	278.308	1.505	40	30		CDEBHM
NC(=O)COc1ccc(/C=N/[O-])cc1Br	ZINC000103607883	348761338	/nfs/dbraw/zinc/76/13/38/348761338.db2.gz	OMJNWZTUZRIUOR-UUILKARUSA-N	-1	3	273.086	1.121	40	30		CDEBHM
N=C(NN=Cc1ccccc1[O-])NN=Cc1ccccc1O	ZINC000059369505	357429841	/nfs/dbraw/zinc/42/98/41/357429841.db2.gz	HSTUAUQOBCWZDR-XFQWXJFMSA-N	-1	3	297.318	1.580	40	30		CDEBHM
CC[C@H](/C(=N/[O-])c1ccc(C)cc1)S(C)(=O)=O	ZINC000096524568	390538677	/nfs/dbraw/zinc/53/86/77/390538677.db2.gz	GPURTYDGPWAFIT-GXZRWPEMSA-N	-1	3	255.339	1.997	40	30		CDEBHM
CSC1C(C(=O)C(C)(C)C)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716231	392802380	/nfs/dbraw/zinc/80/23/80/392802380.db2.gz	JDLLFDUUXXWZNS-GFCCVEGCSA-N	-1	3	285.365	1.534	40	30		CDEBHM
Cc1[nH]c2ccccc2c1C=NN1CC(=O)[N-]C1=O	ZINC000008216540	170324849	/nfs/dbraw/zinc/32/48/49/170324849.db2.gz	BILOIZLFHCATCB-MKMNVTDBSA-N	-1	3	256.265	1.362	40	30		CDEBHM
N=C(N)N=NC1CCCC[C@H]1c1cc(C(=O)[O-])ccn1	ZINC000016778479	303219702	/nfs/dbraw/zinc/21/97/02/303219702.db2.gz	METDHJVATUVKQG-CHVKRKBBSA-N	-1	3	275.312	1.276	40	30		CDEBHM
CC(C)(C)NC(=S)N/N=C\c1ccccc1[O-]	ZINC000056697172	357346909	/nfs/dbraw/zinc/34/69/09/357346909.db2.gz	OANVZAJLFWBRAE-JYRVWZFOSA-N	-1	3	251.355	1.989	40	30		CDEBHM
CC(C)NNC(=S)N/N=C\c1ccccc1[O-]	ZINC000056686509	359085527	/nfs/dbraw/zinc/08/55/27/359085527.db2.gz	YSLPBGUXJPRORH-GHXNOFRVSA-N	-1	3	252.343	1.103	40	30		CDEBHM
CC[C@@H](/C(=N/[O-])c1cccc(N)c1)S(=O)(=O)CC	ZINC000096524605	390538936	/nfs/dbraw/zinc/53/89/36/390538936.db2.gz	HRSPSRWKDWDZPX-DLGQCPFBSA-N	-1	3	270.354	1.660	40	30		CDEBHM
COc1ccc(-c2ccc(C(=O)N[O-])o2)c([N+](=O)[O-])c1	ZINC000226289980	277396728	/nfs/dbraw/zinc/39/67/28/277396728.db2.gz	NNURVLUBLGXHFF-UHFFFAOYSA-N	-1	3	278.220	1.982	40	30		CDEBHM
N=C([S-])NN=Cc1cc([N+](=O)[O-])ccc1Cl	ZINC000033301902	356798067	/nfs/dbraw/zinc/79/80/67/356798067.db2.gz	WWIODQCZVWJPED-WCIBSUBMSA-N	-1	3	258.690	1.827	40	30		CDEBHM
CCNC(=S)N=NCc1cc([N+](=O)[O-])cc(OC)c1[O-]	ZINC000001968917	364508719	/nfs/dbraw/zinc/50/87/19/364508719.db2.gz	NBXVVISQSNRSEK-AWNIVKPZSA-N	-1	3	298.324	1.538	40	30		CDEBHM
O=C1CN(/N=C/c2ccccc2C(F)(F)F)C(=O)[N-]1	ZINC000008216596	170324756	/nfs/dbraw/zinc/32/47/56/170324756.db2.gz	KFHYERCPJVLEGX-PJQLUOCWSA-N	-1	3	271.198	1.591	40	30		CDEBHM
CCOC(=O)c1c(C)c2c(n1C)CCC(C#N)=C2[O-]	ZINC000001735034	276296488	/nfs/dbraw/zinc/29/64/88/276296488.db2.gz	RQCQGQBBOKCJIK-VIFPVBQESA-N	-1	3	260.293	1.779	40	30		CDEBHM
CCOC(=O)C(C#N)=N[N-]c1ccc2c[nH]nc2c1	ZINC000005387055	520399135	/nfs/dbraw/zinc/39/91/35/520399135.db2.gz	DQCPLVSTBMRSOK-GZTJUZNOSA-N	-1	3	257.253	1.417	40	30		CDEBHM
Cc1cc(C)nc(N=NCc2c([O-])c(C)ncc2CO)n1	ZINC000007814117	170304042	/nfs/dbraw/zinc/30/40/42/170304042.db2.gz	WKDHKJVVHYTRNY-OMCISZLKSA-N	-1	3	287.323	1.441	40	30		CDEBHM
CC(=O)/C(=C/c1ccc([O-])cc1)C(=O)CCN(C)C	ZINC000001580575	390139351	/nfs/dbraw/zinc/13/93/51/390139351.db2.gz	ZAXFQXZOYGIPHU-UVTDQMKNSA-N	-1	3	261.321	1.885	40	30		CDEBHM
CC(C)(C)C1=CCN(CCNC(=O)c2c[n-]nn2)CC1	ZINC000329105885	527621610	/nfs/dbraw/zinc/62/16/10/527621610.db2.gz	OOKOHKFFOOQDCM-UHFFFAOYSA-N	-1	3	277.372	1.788	40	30		CDEBHM
CC(C)(C)C1=CCN(CCNC(=O)c2cn[n-]n2)CC1	ZINC000329105885	527621617	/nfs/dbraw/zinc/62/16/17/527621617.db2.gz	OOKOHKFFOOQDCM-UHFFFAOYSA-N	-1	3	277.372	1.788	40	30		CDEBHM
CC(C)(C)C1=CCN(CCNC(=O)c2cnn[n-]2)CC1	ZINC000329105885	527621625	/nfs/dbraw/zinc/62/16/25/527621625.db2.gz	OOKOHKFFOOQDCM-UHFFFAOYSA-N	-1	3	277.372	1.788	40	30		CDEBHM
O=C[C@@]1(CCc2ccc(Cl)cc2)NC(=O)[N-]C1=O	ZINC000001690521	355947617	/nfs/dbraw/zinc/94/76/17/355947617.db2.gz	URRAORPLKZZYEP-GFCCVEGCSA-N	-1	3	266.684	1.050	40	30		CDEBHM
O=c1[nH]cnc2nc(NN=Cc3cccc([N+](=O)[O-])c3)[n-]c21	ZINC000034846817	356821080	/nfs/dbraw/zinc/82/10/80/356821080.db2.gz	BLHUREMIMFVXLW-WCSRMQSCSA-N	-1	3	299.250	1.000	40	30		CDEBHM
C/C(=N\OCc1ccccc1)c1c(C)[nH]c(=O)[n-]c1=O	ZINC000010842892	374400838	/nfs/dbraw/zinc/40/08/38/374400838.db2.gz	HUEXMVQYIRBLEU-LICLKQGHSA-N	-1	3	273.292	1.312	40	30		CDEBHM
O=C(OC1C/C(=N\O)C(=O)/C(=N\[O-])C1)c1ccccc1	ZINC000008576142	170341436	/nfs/dbraw/zinc/34/14/36/170341436.db2.gz	MZUAYSDBSKYJKQ-YCRUPXPOSA-N	-1	3	276.248	1.235	40	30		CDEBHM
O=C(OC1C/C(=N\[O-])C(=O)/C(=N\O)C1)c1ccccc1	ZINC000008576142	170341437	/nfs/dbraw/zinc/34/14/37/170341437.db2.gz	MZUAYSDBSKYJKQ-YCRUPXPOSA-N	-1	3	276.248	1.235	40	30		CDEBHM
O=C([N-]O)c1ccc(Br)cc1[N+](=O)[O-]	ZINC000226290374	360458651	/nfs/dbraw/zinc/45/86/51/360458651.db2.gz	JUFMKGVNDVJPKZ-UHFFFAOYSA-N	-1	3	261.031	1.476	40	30		CDEBHM
N/C(COc1ccc(OC(F)(F)F)cc1)=N\[O-]	ZINC000040165584	174197763	/nfs/dbraw/zinc/19/77/63/174197763.db2.gz	LXPPQSGMZFUBPI-UHFFFAOYSA-N	-1	3	250.176	1.710	40	30		CDEBHM
CCc1ncc(S(=O)(=O)[N-][C@]2(C#N)CC2(C)C)s1	ZINC000331457696	529759391	/nfs/dbraw/zinc/75/93/91/529759391.db2.gz	HTRBXLNTKCYFJX-NSHDSACASA-N	-1	3	285.394	1.676	40	30		CDEBHM
C=C1C(=O)N2c3ccccc3C(C)(C)[C@@]2([S-])C(=O)N1C	ZINC000005497111	356054339	/nfs/dbraw/zinc/05/43/39/356054339.db2.gz	JALVYQJDUCJTQG-HNNXBMFYSA-N	-1	3	288.372	1.923	40	30		CDEBHM
N#Cc1c(=O)n2c(nc1-c1ccc([O-])c(O)c1)SCC2	ZINC000010382082	374360261	/nfs/dbraw/zinc/36/02/61/374360261.db2.gz	WPSKRYDAQNKMJV-UHFFFAOYSA-N	-1	3	287.300	1.299	40	30		CDEBHM
O=C1Nc2ccccc2/C1=N/N=C/c1ccc(O)cc1[O-]	ZINC000036617116	356414844	/nfs/dbraw/zinc/41/48/44/356414844.db2.gz	PZPZGAOEXGIUCW-LZYBPNLTSA-N	-1	3	281.271	1.873	40	30		CDEBHM
C=CCNC(=O)c1ccc([N-]S(C)(=O)=O)c(Cl)c1	ZINC000020037543	364087483	/nfs/dbraw/zinc/08/74/83/364087483.db2.gz	FPUMCFBLHIGMQU-UHFFFAOYSA-N	-1	3	288.756	1.627	40	30		CDEBHM
CCS(=O)(=O)[C@H](C)/C(=N/[O-])c1ccccc1C	ZINC000096524536	390538876	/nfs/dbraw/zinc/53/88/76/390538876.db2.gz	HHFJZCGEXAKVLO-JBEXSADBSA-N	-1	3	255.339	1.997	40	30		CDEBHM
O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccccc1[O-]	ZINC000254853925	327250266	/nfs/dbraw/zinc/25/02/66/327250266.db2.gz	KAFIDOQQCAYOMG-UHFFFAOYSA-N	-1	3	281.271	1.690	40	30		CDEBHM
[O-]c1ccc(Br)cc1/C=N\n1cncn1	ZINC000000248289	355898943	/nfs/dbraw/zinc/89/89/43/355898943.db2.gz	TZHBWWKWEXIKOA-QCDXTXTGSA-N	-1	3	267.086	1.628	40	30		CDEBHM
Cc1cc(C(F)(F)F)nc(SCC(=O)N[O-])n1	ZINC000217596945	375680757	/nfs/dbraw/zinc/68/07/57/375680757.db2.gz	RBCGHWPDUWNWSB-UHFFFAOYSA-N	-1	3	267.232	1.401	40	30		CDEBHM
O=c1[nH]nc(Cc2ccccc2)n1N=Cc1ccccc1[O-]	ZINC000005822325	170144055	/nfs/dbraw/zinc/14/40/55/170144055.db2.gz	GRPIWYDIKXDVSR-BOPFTXTBSA-N	-1	3	294.314	1.750	40	30		CDEBHM
CC(C)(O)[C@H](O)CC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000001662296	355945162	/nfs/dbraw/zinc/94/51/62/355945162.db2.gz	KVMYISPDUNZUCT-LLVKDONJSA-N	-1	3	276.288	1.400	40	30		CDEBHM
CC(C)(O)[C@H](O)CC1=C([O-])C(=O)c2ccccc2C1=O	ZINC000001662296	355945165	/nfs/dbraw/zinc/94/51/65/355945165.db2.gz	KVMYISPDUNZUCT-LLVKDONJSA-N	-1	3	276.288	1.400	40	30		CDEBHM
NS(=O)(=O)c1ccc(/N=C\c2ccccc2[O-])cc1	ZINC000100608006	358832804	/nfs/dbraw/zinc/83/28/04/358832804.db2.gz	ZXZQKHBNVGUISZ-DHDCSXOGSA-N	-1	3	276.317	1.790	40	30		CDEBHM
N#Cc1c(=O)n2c(nc1-c1ccc([O-])cc1)SCC2	ZINC000010382074	374359665	/nfs/dbraw/zinc/35/96/65/374359665.db2.gz	AJIFZDGOUMUGKG-UHFFFAOYSA-N	-1	3	271.301	1.593	40	30		CDEBHM
COc1cc([O-])c(C2=CC(=O)C(OC)=CC2=O)cc1O	ZINC000001580589	390139382	/nfs/dbraw/zinc/13/93/82/390139382.db2.gz	VUBZGTFJMDIVTG-UHFFFAOYSA-N	-1	3	276.244	1.172	40	30		CDEBHM
CN(/N=C\c1ccc(C(=O)[O-])cc1)C1=NCCCCN1	ZINC000008665629	170344856	/nfs/dbraw/zinc/34/48/56/170344856.db2.gz	KSUUNJAXDKJPSX-YVLHZVERSA-N	-1	3	274.324	1.390	40	30		CDEBHM
CC[C@@H](/C(=N/[O-])c1cccc(F)c1)S(C)(=O)=O	ZINC000096524573	390538831	/nfs/dbraw/zinc/53/88/31/390538831.db2.gz	GPYOMYDWHLGBQA-GYXQTMOZSA-N	-1	3	259.302	1.827	40	30		CDEBHM
O=C([O-])c1ccccc1C=NNC1=NCCCCN1	ZINC000031861338	356770895	/nfs/dbraw/zinc/77/08/95/356770895.db2.gz	CBDYRMUKGOFIEN-SXGWCWSVSA-N	-1	3	260.297	1.048	40	30		CDEBHM
O=C(C/N=C\c1ccccc1[O-])NCc1ccccn1	ZINC000016942170	230371670	/nfs/dbraw/zinc/37/16/70/230371670.db2.gz	QPPYIRLDYYULOT-SXGWCWSVSA-N	-1	3	269.304	1.523	40	30		CDEBHM
O=C(COc1ccc(/C=N/[O-])cc1)N1CCCCC1	ZINC000003625835	378140430	/nfs/dbraw/zinc/14/04/30/378140430.db2.gz	CWXNHCOGPFCIKM-XNTDXEJSSA-N	-1	3	262.309	1.886	40	30		CDEBHM
Cc1cnc(N=NCc2c([O-])c(C)ncc2CO)s1	ZINC000005567126	341998097	/nfs/dbraw/zinc/99/80/97/341998097.db2.gz	SEPXEWXFVXPIJQ-WCSRMQSCSA-N	-1	3	278.337	1.799	40	30		CDEBHM
Cc1nc(NC(=N)Nc2ccccc2)[n-]c(=O)c1CC#N	ZINC000013550136	356348581	/nfs/dbraw/zinc/34/85/81/356348581.db2.gz	BPMCBSMYWIDBSP-UHFFFAOYSA-N	-1	3	282.307	1.203	40	30		CDEBHM
CC(C)(C)C(=O)Nc1nnc(SCC(=O)N[O-])s1	ZINC000004270220	375947894	/nfs/dbraw/zinc/94/78/94/375947894.db2.gz	GWCIFEVGZLQCAK-UHFFFAOYSA-N	-1	3	290.370	1.120	40	30		CDEBHM
Cc1cc(=O)[n-]c(-c2cccc(NC(=O)CC#N)c2)n1	ZINC000226098435	359646580	/nfs/dbraw/zinc/64/65/80/359646580.db2.gz	PREFSUFVFUASLX-UHFFFAOYSA-N	-1	3	268.276	1.598	40	30		CDEBHM
CC(=O)NC(=S)[N-]c1sc2c(c1C#N)CCC2	ZINC000003851036	375803343	/nfs/dbraw/zinc/80/33/43/375803343.db2.gz	IRWFCNGNMMTXTJ-UHFFFAOYSA-N	-1	3	265.363	1.941	40	30		CDEBHM
COc1ccccc1C=CC=NN1CC(=O)[N-]C1=O	ZINC000023042743	545516356	/nfs/dbraw/zinc/51/63/56/545516356.db2.gz	KNOUCXHAGJGZJI-SITOFEAGSA-N	-1	3	259.265	1.246	40	30		CDEBHM
CC(C)NC(=S)N/N=C/c1cccc(O)c1[O-]	ZINC000003270441	358523600	/nfs/dbraw/zinc/52/36/00/358523600.db2.gz	RXPOEHRABMCCGW-WUXMJOGZSA-N	-1	3	253.327	1.304	40	30		CDEBHM
O=C1CCS/C(=N\N=C\c2ccc(F)cc2)[N-]1	ZINC000000103955	358259967	/nfs/dbraw/zinc/25/99/67/358259967.db2.gz	FSKFJQHDZSVZJH-NTUHNPAUSA-N	-1	3	251.286	1.769	40	30		CDEBHM
CCN1C(=O)C(CC(=O)[O-])=C(C(=O)C(C)(C)C)C1SC	ZINC000062716337	392802271	/nfs/dbraw/zinc/80/22/71/392802271.db2.gz	WSDPPNBNSVXXGK-CYBMUJFWSA-N	-1	3	299.392	1.924	40	30		CDEBHM
CCOC(=O)C(Sc1nc(C)ccc1C#N)=C(C)[O-]	ZINC000004451116	363243349	/nfs/dbraw/zinc/24/33/49/363243349.db2.gz	KFHKMUKEZFIJBE-NSHDSACASA-N	-1	3	278.333	1.875	40	30		CDEBHM
O=C1CSC(=S)N1/N=C\c1ccccc1[O-]	ZINC000016922678	356449320	/nfs/dbraw/zinc/44/93/20/356449320.db2.gz	MFYPPBDQQGTAFD-WZUFQYTHSA-N	-1	3	252.320	1.586	40	30		CDEBHM
COC1=CC(=C([S-])N2CCOCC2)C=CC1=O	ZINC000100584536	260042554	/nfs/dbraw/zinc/04/25/54/260042554.db2.gz	DZDVGPJAKUGUBN-XFXZXTDPSA-N	-1	3	253.323	1.129	40	30		CDEBHM
CCS(=O)(=O)[C@H](C)/C(=N/[O-])c1cccc(C)c1	ZINC000096524540	390538846	/nfs/dbraw/zinc/53/88/46/390538846.db2.gz	AGYMJWJNJNEVRV-JBEXSADBSA-N	-1	3	255.339	1.997	40	30		CDEBHM
CCN1C(=O)C(CC(=O)[O-])=C(C(=O)C(C)(C)C)C1SC	ZINC000062716338	392802305	/nfs/dbraw/zinc/80/23/05/392802305.db2.gz	WSDPPNBNSVXXGK-ZDUSSCGKSA-N	-1	3	299.392	1.924	40	30		CDEBHM
C=CCc1cc(/C=N/n2cnnc2)cc(OC)c1[O-]	ZINC000008109029	342499696	/nfs/dbraw/zinc/49/96/96/342499696.db2.gz	IAIFCVJWNMCWKS-FRKPEAEDSA-N	-1	3	258.281	1.603	40	30		CDEBHM
CCOc1cc(/C=N/NC(N)=S)cc(Cl)c1[O-]	ZINC000006656416	528199805	/nfs/dbraw/zinc/19/98/05/528199805.db2.gz	WGDMYKDDQXGOIS-WLRTZDKTSA-N	-1	3	273.745	1.611	40	30		CDEBHM
C=CCNCc1cccc(OC)c1OCC(=O)[O-]	ZINC000062716944	392802293	/nfs/dbraw/zinc/80/22/93/392802293.db2.gz	IYJDDVCKHBQVTQ-UHFFFAOYSA-N	-1	3	251.282	1.434	40	30		CDEBHM
Cc1cc(C)n(-c2nncn2/N=C/c2ccc([O-])cc2O)n1	ZINC000006189297	170181445	/nfs/dbraw/zinc/18/14/45/170181445.db2.gz	RKXORMQTRNLEKP-FRKPEAEDSA-N	-1	3	298.306	1.374	40	30		CDEBHM
Cc1cc(C)n(-c2nncn2/N=C/c2ccc(O)cc2[O-])n1	ZINC000006189297	170181447	/nfs/dbraw/zinc/18/14/47/170181447.db2.gz	RKXORMQTRNLEKP-FRKPEAEDSA-N	-1	3	298.306	1.374	40	30		CDEBHM
C=CCCC1([C@H](C)CC)C(=O)[N-]C(=S)NC1=O	ZINC000006411876	170199519	/nfs/dbraw/zinc/19/95/19/170199519.db2.gz	SDDQJRCPLZUPGS-MRVPVSSYSA-N	-1	3	254.355	1.516	40	30		CDEBHM
CC(CO)(CO)/N=C/c1cc(Br)ccc1[O-]	ZINC000018164491	356468254	/nfs/dbraw/zinc/46/82/54/356468254.db2.gz	ZZQDEJDJOJUBIZ-WLRTZDKTSA-N	-1	3	288.141	1.317	40	30		CDEBHM
COc1ccc(C=NNC(=N)[S-])cc1[N+](=O)[O-]	ZINC000019792988	374792115	/nfs/dbraw/zinc/79/21/15/374792115.db2.gz	WIARQFBMZHJYJL-WZUFQYTHSA-N	-1	3	254.271	1.182	40	30		CDEBHM
CCS(=O)(=O)[C@H](C)/C(=N/[O-])c1ccc(C)cc1	ZINC000096524528	390538566	/nfs/dbraw/zinc/53/85/66/390538566.db2.gz	AASLMGPQHBCRCU-JBEXSADBSA-N	-1	3	255.339	1.997	40	30		CDEBHM
CC(C)C(=O)NC(=S)[N-]c1ccc([N+](=O)[O-])cc1C#N	ZINC000005732331	170135070	/nfs/dbraw/zinc/13/50/70/170135070.db2.gz	PRNRQLPEROJQHH-UHFFFAOYSA-N	-1	3	292.320	1.935	40	30		CDEBHM
CCOC(=O)C(Sc1nc(C)ccc1C#N)=C(C)[O-]	ZINC000004451112	363243462	/nfs/dbraw/zinc/24/34/62/363243462.db2.gz	KFHKMUKEZFIJBE-LLVKDONJSA-N	-1	3	278.333	1.875	40	30		CDEBHM
N#CNC(=N)[N-]C(=O)C=CC=Cc1ccc(Cl)cc1	ZINC000016892031	356448804	/nfs/dbraw/zinc/44/88/04/356448804.db2.gz	XCVDKNVIGXOIHY-CCAGOZQPSA-N	-1	3	274.711	1.821	40	30		CDEBHM
CC[C@H](/C(=N/[O-])c1cccc(F)c1)S(C)(=O)=O	ZINC000096524574	390538557	/nfs/dbraw/zinc/53/85/57/390538557.db2.gz	GPYOMYDWHLGBQA-IMTQZCPYSA-N	-1	3	259.302	1.827	40	30		CDEBHM
CCSC1C(C(=O)C(C)(C)C)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716296	392802620	/nfs/dbraw/zinc/80/26/20/392802620.db2.gz	PREMDTQUJKAGOF-ZDUSSCGKSA-N	-1	3	299.392	1.924	40	30		CDEBHM
C=C[C@H](C)c1c([O-])c(=O)n2c(c1C(=O)OC)CCC2	ZINC000026897275	275751973	/nfs/dbraw/zinc/75/19/73/275751973.db2.gz	STGDYOYYKACPQU-QMMMGPOBSA-N	-1	3	263.293	1.576	40	30		CDEBHM